# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1897032'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 B Br N P'
_chemical_formula_sum            'C18 H36 B Br N P'
_chemical_formula_weight         388.17
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3592(3)
_cell_length_b                   10.4885(4)
_cell_length_c                   11.7596(4)
_cell_angle_alpha                78.374(3)
_cell_angle_beta                 78.775(3)
_cell_angle_gamma                64.478(3)
_cell_volume                     1012.73(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24612
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    2.12
_exptl_absorpt_correction_T_max  0.6725
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.172
_diffrn_reflns_theta_min         2.619
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4651
_reflns_number_total             5449
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.3198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.66454(2) 0.76105(2) 0.52518(2) 0.02231(6) Uani 1 1 d . . . . .
P1 P 0.66873(4) 0.68160(3) 0.81345(3) 0.01509(7) Uani 1 1 d . . . . .
N1 N 0.40332(13) 0.71828(12) 0.68469(9) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.85853(15) 0.53690(14) 0.75760(11) 0.0166(2) Uani 1 1 d . . . . .
H1 H 0.898996 0.573681 0.678586 0.020 Uiso 1 1 calc R . . . .
C2 C 0.81973(16) 0.41236(14) 0.74597(13) 0.0205(3) Uani 1 1 d . . . . .
H2A H 0.772160 0.380325 0.822960 0.025 Uiso 1 1 calc R . . . .
H2B H 0.739767 0.445695 0.690525 0.025 Uiso 1 1 calc R . . . .
C3 C 0.96797(17) 0.28606(15) 0.70278(14) 0.0242(3) Uani 1 1 d . . . . .
H3A H 0.938352 0.206960 0.699788 0.029 Uiso 1 1 calc R . . . .
H3B H 1.010267 0.315136 0.622679 0.029 Uiso 1 1 calc R . . . .
C4 C 1.09638(18) 0.23509(15) 0.78367(14) 0.0257(3) Uani 1 1 d . . . . .
H4A H 1.193586 0.158100 0.751374 0.031 Uiso 1 1 calc R . . . .
H4B H 1.058471 0.195631 0.861379 0.031 Uiso 1 1 calc R . . . .
C5 C 1.13688(17) 0.35692(15) 0.79724(14) 0.0230(3) Uani 1 1 d . . . . .
H5A H 1.187248 0.388175 0.721202 0.028 Uiso 1 1 calc R . . . .
H5B H 1.214870 0.322372 0.854351 0.028 Uiso 1 1 calc R . . . .
C6 C 0.98868(16) 0.48413(15) 0.83870(13) 0.0210(3) Uani 1 1 d . . . . .
H6A H 1.019120 0.562808 0.841433 0.025 Uiso 1 1 calc R . . . .
H6B H 0.945780 0.455992 0.918886 0.025 Uiso 1 1 calc R . . . .
C7 C 0.71339(15) 0.84385(13) 0.78700(11) 0.0166(2) Uani 1 1 d . . . . .
H7 H 0.794057 0.837696 0.716341 0.020 Uiso 1 1 calc R . . . .
C8 C 0.56046(16) 0.97896(14) 0.76567(13) 0.0200(3) Uani 1 1 d . . . . .
H8A H 0.521211 0.976268 0.694235 0.024 Uiso 1 1 calc R . . . .
H8B H 0.476973 0.980854 0.832350 0.024 Uiso 1 1 calc R . . . .
C9 C 0.58951(18) 1.11443(15) 0.75150(13) 0.0225(3) Uani 1 1 d . . . . .
H9A H 0.666034 1.116669 0.680762 0.027 Uiso 1 1 calc R . . . .
H9B H 0.488002 1.198899 0.740617 0.027 Uiso 1 1 calc R . . . .
C10 C 0.65530(17) 1.12148(15) 0.85779(13) 0.0221(3) Uani 1 1 d . . . . .
H10A H 0.574837 1.128292 0.927435 0.027 Uiso 1 1 calc R . . . .
H10B H 0.677708 1.207707 0.844523 0.027 Uiso 1 1 calc R . . . .
C11 C 0.80827(17) 0.98901(15) 0.87971(14) 0.0229(3) Uani 1 1 d . . . . .
H11A H 0.845866 0.992467 0.951649 0.027 Uiso 1 1 calc R . . . .
H11B H 0.892167 0.987995 0.813565 0.027 Uiso 1 1 calc R . . . .
C12 C 0.78116(17) 0.85255(14) 0.89309(12) 0.0204(3) Uani 1 1 d . . . . .
H12A H 0.706199 0.848800 0.964502 0.025 Uiso 1 1 calc R . . . .
H12B H 0.883644 0.768932 0.902936 0.025 Uiso 1 1 calc R . . . .
C13 C 0.30539(16) 0.69025(15) 0.79550(12) 0.0187(2) Uani 1 1 d . . . . .
H13 H 0.203347 0.700155 0.772484 0.022 Uiso 1 1 calc R . . . .
C14 C 0.25959(18) 0.79988(17) 0.87870(13) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.354470 0.786384 0.911503 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.179678 0.787566 0.942178 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.215216 0.896111 0.835838 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.38325(18) 0.53768(16) 0.85561(13) 0.0243(3) Uani 1 1 d . . . . .
H15A H 0.412724 0.470938 0.798927 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.307931 0.518909 0.919969 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.479082 0.525254 0.886497 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.32336(17) 0.74772(17) 0.57869(12) 0.0234(3) Uani 1 1 d . . . . .
H16 H 0.401842 0.755028 0.509382 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2800(2) 0.6266(2) 0.56667(16) 0.0379(4) Uani 1 1 d . . . . .
H17A H 0.373282 0.535656 0.575707 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.246354 0.642299 0.489325 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.192733 0.624138 0.627286 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.1798(2) 0.8911(2) 0.57480(16) 0.0383(4) Uani 1 1 d . . . . .
H18A H 0.101606 0.889641 0.643315 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.131012 0.909108 0.503407 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.214584 0.966797 0.575185 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.55173(17) 0.71972(15) 0.68063(12) 0.0158(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.9920(14) . ?
P1 C1 1.8748(13) . ?
P1 C7 1.8752(13) . ?
P1 B1 1.9583(15) . ?
N1 C13 1.4957(17) . ?
N1 C16 1.4893(17) . ?
N1 B1 1.3871(18) . ?
C1 C2 1.5353(18) . ?
C1 C6 1.5356(18) . ?
C2 C3 1.5332(19) . ?
C3 C4 1.524(2) . ?
C4 C5 1.525(2) . ?
C5 C6 1.5316(19) . ?
C7 C8 1.5390(18) . ?
C7 C12 1.5397(18) . ?
C8 C9 1.5299(19) . ?
C9 C10 1.524(2) . ?
C10 C11 1.527(2) . ?
C11 C12 1.5311(19) . ?
C13 C14 1.5260(19) . ?
C13 C15 1.527(2) . ?
C16 C17 1.529(2) . ?
C16 C18 1.524(2) . ?

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 C7 104.80(6) . . ?
C1 P1 B1 97.50(6) . . ?
C7 P1 B1 100.10(6) . . ?
C16 N1 C13 112.96(11) . . ?
B1 N1 C13 123.79(11) . . ?
B1 N1 C16 123.24(11) . . ?
C2 C1 P1 107.78(9) . . ?
C2 C1 C6 109.43(11) . . ?
C6 C1 P1 112.75(9) . . ?
C3 C2 C1 112.26(11) . . ?
C4 C3 C2 110.70(12) . . ?
C3 C4 C5 111.03(12) . . ?
C4 C5 C6 111.94(12) . . ?
C5 C6 C1 111.76(11) . . ?
C8 C7 P1 110.03(9) . . ?
C8 C7 C12 109.40(11) . . ?
C12 C7 P1 110.25(9) . . ?
C9 C8 C7 111.68(11) . . ?
C10 C9 C8 111.41(12) . . ?
C9 C10 C11 110.40(11) . . ?
C10 C11 C12 111.26(12) . . ?
C11 C12 C7 112.33(11) . . ?
N1 C13 C14 112.97(11) . . ?
N1 C13 C15 112.12(11) . . ?
C14 C13 C15 112.09(12) . . ?
N1 C16 C17 112.53(13) . . ?
N1 C16 C18 111.04(13) . . ?
C18 C16 C17 112.13(14) . . ?
P1 B1 Br1 114.77(7) . . ?
N1 B1 Br1 118.37(10) . . ?
N1 B1 P1 126.85(10) . . ?

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
P1 C1 C2 C3 -178.95(10) . . . . ?
P1 C1 C6 C5 174.75(10) . . . . ?
P1 C7 C8 C9 176.34(9) . . . . ?
P1 C7 C12 C11 -175.82(9) . . . . ?
C1 P1 C7 C8 150.03(9) . . . . ?
C1 P1 C7 C12 -89.22(10) . . . . ?
C1 C2 C3 C4 56.79(16) . . . . ?
C2 C1 C6 C5 54.82(15) . . . . ?
C2 C3 C4 C5 -55.21(17) . . . . ?
C3 C4 C5 C6 55.01(17) . . . . ?
C4 C5 C6 C1 -55.35(16) . . . . ?
C6 C1 C2 C3 -56.02(15) . . . . ?
C7 P1 C1 C2 -165.27(9) . . . . ?
C7 P1 C1 C6 73.85(11) . . . . ?
C7 C8 C9 C10 -57.14(15) . . . . ?
C8 C7 C12 C11 -54.69(15) . . . . ?
C8 C9 C10 C11 56.54(16) . . . . ?
C9 C10 C11 C12 -55.69(16) . . . . ?
C10 C11 C12 C7 55.84(16) . . . . ?
C12 C7 C8 C9 55.08(15) . . . . ?
C13 N1 C16 C17 -57.23(16) . . . . ?
C13 N1 C16 C18 69.38(16) . . . . ?
C13 N1 B1 Br1 -179.36(9) . . . . ?
C13 N1 B1 P1 1.79(19) . . . . ?
C16 N1 C13 C14 -117.58(13) . . . . ?
C16 N1 C13 C15 114.60(13) . . . . ?
C16 N1 B1 Br1 -0.72(17) . . . . ?
C16 N1 B1 P1 -179.56(11) . . . . ?
B1 P1 C1 C2 -62.69(10) . . . . ?
B1 P1 C1 C6 176.43(10) . . . . ?
B1 P1 C7 C8 49.41(10) . . . . ?
B1 P1 C7 C12 170.16(9) . . . . ?
B1 N1 C13 C14 61.19(17) . . . . ?
B1 N1 C13 C15 -66.64(16) . . . . ?
B1 N1 C16 C17 124.00(15) . . . . ?
B1 N1 C16 C18 -109.39(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1897033'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H58 B N P2'
_chemical_formula_sum            'C30 H58 B N P2'
_chemical_formula_weight         505.52
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0544(5)
_cell_length_b                   10.7112(5)
_cell_length_c                   15.3310(7)
_cell_angle_alpha                72.266(4)
_cell_angle_beta                 87.764(4)
_cell_angle_gamma                76.262(4)
_cell_volume                     1526.63(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15328
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6317
_reflns_number_total             8072
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.45350(3) 0.67992(3) 0.32364(2) 0.01565(8) Uani 1 1 d . . . . .
P2 P 0.39535(3) 0.55260(3) 0.16306(2) 0.01733(8) Uani 1 1 d . . . . .
N1 N 0.27413(10) 0.83833(10) 0.14909(7) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.61000(11) 0.75183(12) 0.29305(9) 0.0181(2) Uani 1 1 d . . . . .
H1 H 0.636967 0.743058 0.231324 0.022 Uiso 1 1 calc R . . . .
C2 C 0.72849(12) 0.66113(13) 0.36076(10) 0.0236(3) Uani 1 1 d . . . . .
H2A H 0.700202 0.657112 0.423948 0.028 Uiso 1 1 calc R . . . .
H2B H 0.746689 0.568495 0.356007 0.028 Uiso 1 1 calc R . . . .
C3 C 0.86092(13) 0.71066(15) 0.34362(11) 0.0299(3) Uani 1 1 d . . . . .
H3A H 0.929629 0.654842 0.393179 0.036 Uiso 1 1 calc R . . . .
H3B H 0.898444 0.700137 0.284914 0.036 Uiso 1 1 calc R . . . .
C4 C 0.83544(13) 0.85767(15) 0.34011(11) 0.0308(3) Uani 1 1 d . . . . .
H4A H 0.921803 0.887952 0.327015 0.037 Uiso 1 1 calc R . . . .
H4B H 0.804692 0.867282 0.400365 0.037 Uiso 1 1 calc R . . . .
C5 C 0.72721(13) 0.94533(14) 0.26644(11) 0.0290(3) Uani 1 1 d . . . . .
H5A H 0.759233 0.938088 0.205894 0.035 Uiso 1 1 calc R . . . .
H5B H 0.712415 1.040815 0.264677 0.035 Uiso 1 1 calc R . . . .
C6 C 0.59232(12) 0.90115(13) 0.28580(10) 0.0234(3) Uani 1 1 d . . . . .
H6A H 0.524122 0.957393 0.236019 0.028 Uiso 1 1 calc R . . . .
H6B H 0.556679 0.916045 0.343836 0.028 Uiso 1 1 calc R . . . .
C7 C 0.35134(11) 0.78100(12) 0.39467(8) 0.0167(2) Uani 1 1 d . . . . .
H7 H 0.336831 0.879213 0.360458 0.020 Uiso 1 1 calc R . . . .
C8 C 0.42654(12) 0.75154(14) 0.48686(9) 0.0225(3) Uani 1 1 d . . . . .
H8A H 0.443954 0.653859 0.520082 0.027 Uiso 1 1 calc R . . . .
H8B H 0.516092 0.775837 0.475581 0.027 Uiso 1 1 calc R . . . .
C9 C 0.34191(13) 0.83162(15) 0.54590(9) 0.0247(3) Uani 1 1 d . . . . .
H9A H 0.391778 0.809743 0.605103 0.030 Uiso 1 1 calc R . . . .
H9B H 0.329730 0.929380 0.514437 0.030 Uiso 1 1 calc R . . . .
C10 C 0.20244(14) 0.79914(16) 0.56356(10) 0.0285(3) Uani 1 1 d . . . . .
H10A H 0.147749 0.856574 0.598273 0.034 Uiso 1 1 calc R . . . .
H10B H 0.214189 0.703712 0.601166 0.034 Uiso 1 1 calc R . . . .
C11 C 0.12625(13) 0.82303(16) 0.47367(10) 0.0288(3) Uani 1 1 d . . . . .
H11A H 0.103456 0.920713 0.439984 0.035 Uiso 1 1 calc R . . . .
H11B H 0.039316 0.793879 0.487027 0.035 Uiso 1 1 calc R . . . .
C12 C 0.21195(12) 0.74573(14) 0.41352(9) 0.0219(3) Uani 1 1 d . . . . .
H12A H 0.161369 0.767478 0.354610 0.026 Uiso 1 1 calc R . . . .
H12B H 0.226119 0.647612 0.444410 0.026 Uiso 1 1 calc R . . . .
C13 C 0.34753(12) 0.42609(12) 0.26619(9) 0.0181(2) Uani 1 1 d . . . . .
H13 H 0.414513 0.406543 0.317922 0.022 Uiso 1 1 calc R . . . .
C14 C 0.34847(13) 0.29417(13) 0.24516(10) 0.0223(3) Uani 1 1 d . . . . .
H14A H 0.284913 0.314157 0.192323 0.027 Uiso 1 1 calc R . . . .
H14B H 0.441625 0.255678 0.227990 0.027 Uiso 1 1 calc R . . . .
C15 C 0.30586(13) 0.19061(13) 0.32725(10) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.305540 0.108328 0.310614 0.030 Uiso 1 1 calc R . . . .
H15B H 0.373416 0.165213 0.378662 0.030 Uiso 1 1 calc R . . . .
C16 C 0.16406(13) 0.24625(14) 0.35781(11) 0.0267(3) Uani 1 1 d . . . . .
H16A H 0.142254 0.179749 0.413845 0.032 Uiso 1 1 calc R . . . .
H16B H 0.094761 0.261062 0.309283 0.032 Uiso 1 1 calc R . . . .
C17 C 0.15783(14) 0.37905(14) 0.37723(10) 0.0270(3) Uani 1 1 d . . . . .
H17A H 0.218278 0.361908 0.431149 0.032 Uiso 1 1 calc R . . . .
H17B H 0.063025 0.417098 0.391935 0.032 Uiso 1 1 calc R . . . .
C18 C 0.20254(13) 0.48106(13) 0.29491(9) 0.0220(3) Uani 1 1 d . . . . .
H18A H 0.200323 0.564682 0.310482 0.026 Uiso 1 1 calc R . . . .
H18B H 0.136946 0.504274 0.242677 0.026 Uiso 1 1 calc R . . . .
C19 C 0.58768(12) 0.51651(12) 0.17194(9) 0.0190(2) Uani 1 1 d . . . . .
H19 H 0.613889 0.535154 0.228167 0.023 Uiso 1 1 calc R . . . .
C20 C 0.63673(13) 0.61394(14) 0.08805(10) 0.0252(3) Uani 1 1 d . . . . .
H20A H 0.605427 0.601314 0.031563 0.030 Uiso 1 1 calc R . . . .
H20B H 0.594917 0.707961 0.086918 0.030 Uiso 1 1 calc R . . . .
C21 C 0.79292(14) 0.59149(15) 0.08907(11) 0.0313(3) Uani 1 1 d . . . . .
H21A H 0.820343 0.653291 0.032730 0.038 Uiso 1 1 calc R . . . .
H21B H 0.823870 0.612487 0.142371 0.038 Uiso 1 1 calc R . . . .
C22 C 0.86172(14) 0.44596(15) 0.09462(11) 0.0311(3) Uani 1 1 d . . . . .
H22A H 0.838049 0.427410 0.038462 0.037 Uiso 1 1 calc R . . . .
H22B H 0.962453 0.432275 0.098696 0.037 Uiso 1 1 calc R . . . .
C23 C 0.81491(13) 0.34915(14) 0.17814(11) 0.0277(3) Uani 1 1 d . . . . .
H23A H 0.847093 0.361991 0.234305 0.033 Uiso 1 1 calc R . . . .
H23B H 0.856989 0.255263 0.179089 0.033 Uiso 1 1 calc R . . . .
C24 C 0.65891(13) 0.37057(13) 0.17845(10) 0.0230(3) Uani 1 1 d . . . . .
H24A H 0.632898 0.309088 0.235496 0.028 Uiso 1 1 calc R . . . .
H24B H 0.627552 0.347873 0.126008 0.028 Uiso 1 1 calc R . . . .
C25 C 0.19270(13) 0.85678(13) 0.06471(9) 0.0222(3) Uani 1 1 d . . . . .
H25 H 0.141908 0.953742 0.044298 0.027 Uiso 1 1 calc R . . . .
C26 C 0.08354(14) 0.77546(15) 0.08468(10) 0.0286(3) Uani 1 1 d . . . . .
H26A H 0.127772 0.678985 0.101545 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.023962 0.800457 0.029967 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.028699 0.794645 0.135377 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.28123(15) 0.83497(15) -0.01475(10) 0.0292(3) Uani 1 1 d . . . . .
H27A H 0.346976 0.892128 -0.026092 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.222815 0.858691 -0.069861 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.330865 0.740056 0.000580 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.26488(12) 0.96835(12) 0.16776(9) 0.0196(2) Uani 1 1 d . . . . .
H28 H 0.321242 0.947036 0.225055 0.023 Uiso 1 1 calc R . . . .
C29 C 0.11943(14) 1.03727(15) 0.18578(11) 0.0307(3) Uani 1 1 d . . . . .
H29A H 0.061190 1.062712 0.130388 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.121400 1.118263 0.202357 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.082515 0.974993 0.236147 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.32898(16) 1.06300(14) 0.09163(10) 0.0300(3) Uani 1 1 d . . . . .
H30A H 0.422661 1.016612 0.082905 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.330909 1.143627 0.108681 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.274458 1.089443 0.034505 0.045 Uiso 1 1 calc GR . . . .
B1 B 0.35700(13) 0.71738(13) 0.20369(9) 0.0163(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8940(12) . ?
P1 C7 1.8752(12) . ?
P1 B1 1.9972(14) . ?
P2 C13 1.8741(13) . ?
P2 C19 1.8816(12) . ?
P2 B1 1.9948(13) . ?
N1 C25 1.4943(16) . ?
N1 C28 1.4864(15) . ?
N1 B1 1.3980(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.5405(17) . ?
C1 C6 1.5363(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5319(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5294(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.5385(17) . ?
C7 C12 1.5309(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5315(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5184(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5250(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5306(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.5399(16) . ?
C13 C18 1.5382(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5267(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5238(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5266(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5289(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.5375(18) . ?
C19 C24 1.5315(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5312(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.520(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5303(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.5238(18) . ?
C25 C27 1.5235(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.5297(18) . ?
C28 C30 1.5284(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 104.81(6) . . ?
C7 P1 C1 104.51(5) . . ?
C7 P1 B1 111.29(5) . . ?
C13 P2 C19 104.69(6) . . ?
C13 P2 B1 101.44(5) . . ?
C19 P2 B1 96.93(5) . . ?
C28 N1 C25 111.95(9) . . ?
B1 N1 C25 126.34(10) . . ?
B1 N1 C28 121.62(10) . . ?
P1 C1 H1 106.6 . . ?
C2 C1 P1 108.36(9) . . ?
C2 C1 H1 106.6 . . ?
C6 C1 P1 116.79(8) . . ?
C6 C1 H1 106.6 . . ?
C6 C1 C2 111.34(10) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 113.16(11) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.14(11) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.58(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.44(12) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 111.98(10) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P1 C7 H7 109.1 . . ?
C8 C7 P1 110.90(8) . . ?
C8 C7 H7 109.1 . . ?
C12 C7 P1 109.87(8) . . ?
C12 C7 H7 109.1 . . ?
C12 C7 C8 108.67(10) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.02(10) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.19(11) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.87(11) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.58(11) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 C7 111.79(10) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
P2 C13 H13 109.3 . . ?
C14 C13 P2 110.66(9) . . ?
C14 C13 H13 109.3 . . ?
C18 C13 P2 110.40(8) . . ?
C18 C13 H13 109.3 . . ?
C18 C13 C14 107.85(10) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.77(11) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.34(11) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.78(11) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.26(11) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 C13 112.07(10) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P2 C19 H19 108.3 . . ?
C20 C19 P2 108.32(9) . . ?
C20 C19 H19 108.3 . . ?
C24 C19 P2 113.61(8) . . ?
C24 C19 H19 108.3 . . ?
C24 C19 C20 109.91(10) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.09(11) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 110.90(12) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.22(11) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 112.13(12) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C19 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
C23 C24 C19 111.57(11) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 H25 105.9 . . ?
N1 C25 C26 112.07(11) . . ?
N1 C25 C27 113.31(10) . . ?
C26 C25 H25 105.9 . . ?
C26 C25 C27 112.96(12) . . ?
C27 C25 H25 105.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28 106.8 . . ?
N1 C28 C29 113.52(11) . . ?
N1 C28 C30 110.98(10) . . ?
C29 C28 H28 106.8 . . ?
C30 C28 H28 106.8 . . ?
C30 C28 C29 111.56(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 B1 P1 110.80(6) . . ?
N1 B1 P1 128.89(9) . . ?
N1 B1 P2 120.30(9) . . ?

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
P1 C1 C2 C3 -179.16(9) . . . . ?
P1 C1 C6 C5 176.61(9) . . . . ?
P1 C7 C8 C9 -178.75(9) . . . . ?
P1 C7 C12 C11 178.41(9) . . . . ?
P2 C13 C14 C15 -178.37(8) . . . . ?
P2 C13 C18 C17 178.30(9) . . . . ?
P2 C19 C20 C21 -179.71(10) . . . . ?
P2 C19 C24 C23 175.65(9) . . . . ?
C1 P1 C7 C8 -67.36(10) . . . . ?
C1 P1 C7 C12 172.48(9) . . . . ?
C1 C2 C3 C4 52.64(16) . . . . ?
C2 C1 C6 C5 51.44(15) . . . . ?
C2 C3 C4 C5 -57.40(16) . . . . ?
C3 C4 C5 C6 59.73(16) . . . . ?
C4 C5 C6 C1 -57.02(16) . . . . ?
C6 C1 C2 C3 -49.41(15) . . . . ?
C7 P1 C1 C2 97.46(9) . . . . ?
C7 P1 C1 C6 -29.20(11) . . . . ?
C7 C8 C9 C10 58.13(15) . . . . ?
C8 C7 C12 C11 56.91(14) . . . . ?
C8 C9 C10 C11 -55.40(16) . . . . ?
C9 C10 C11 C12 54.22(16) . . . . ?
C10 C11 C12 C7 -55.95(16) . . . . ?
C12 C7 C8 C9 -57.88(13) . . . . ?
C13 P2 C19 C20 178.51(8) . . . . ?
C13 P2 C19 C24 56.08(10) . . . . ?
C13 C14 C15 C16 57.67(15) . . . . ?
C14 C13 C18 C17 57.29(14) . . . . ?
C14 C15 C16 C17 -54.83(16) . . . . ?
C15 C16 C17 C18 54.39(16) . . . . ?
C16 C17 C18 C13 -56.99(15) . . . . ?
C18 C13 C14 C15 -57.52(14) . . . . ?
C19 P2 C13 C14 -88.14(9) . . . . ?
C19 P2 C13 C18 152.54(8) . . . . ?
C19 C20 C21 C22 56.65(16) . . . . ?
C20 C19 C24 C23 54.10(15) . . . . ?
C20 C21 C22 C23 -56.14(17) . . . . ?
C21 C22 C23 C24 56.19(16) . . . . ?
C22 C23 C24 C19 -55.89(16) . . . . ?
C24 C19 C20 C21 -55.05(14) . . . . ?
C25 N1 C28 C29 62.24(14) . . . . ?
C25 N1 C28 C30 -64.35(13) . . . . ?
C25 N1 B1 P1 -173.10(9) . . . . ?
C25 N1 B1 P2 8.22(17) . . . . ?
C28 N1 C25 C26 -121.19(12) . . . . ?
C28 N1 C25 C27 109.54(12) . . . . ?
C28 N1 B1 P1 10.62(18) . . . . ?
C28 N1 B1 P2 -168.06(9) . . . . ?
B1 P1 C1 C2 -145.38(8) . . . . ?
B1 P1 C1 C6 87.96(10) . . . . ?
B1 P1 C7 C8 -179.96(8) . . . . ?
B1 P1 C7 C12 59.88(10) . . . . ?
B1 P2 C13 C14 171.48(8) . . . . ?
B1 P2 C13 C18 52.16(9) . . . . ?
B1 P2 C19 C20 -77.70(9) . . . . ?
B1 P2 C19 C24 159.87(10) . . . . ?
B1 N1 C25 C26 62.22(16) . . . . ?
B1 N1 C25 C27 -67.05(16) . . . . ?
B1 N1 C28 C29 -120.99(13) . . . . ?
B1 N1 C28 C30 112.42(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1897035'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;

_audit_creation_date             2019-02-13T14:32:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H49 B P2'
_chemical_formula_sum            'C30 H49 B P2'
_chemical_formula_weight         482.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.9740(15)
_cell_length_b                   6.4025(3)
_cell_length_c                   33.1460(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.429(4)
_cell_angle_gamma                90
_cell_volume                     5724.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    42855
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      29.5

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            39521
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             7736
_reflns_number_gt                6147
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+5.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7736
_refine_ls_number_parameters     323
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.08712(2) 0.81478(6) 0.10886(2) 0.03140(10) Uani 1 1 d . . . . .
P2 P 0.15324(2) 0.41451(6) 0.15094(2) 0.03139(10) Uani 1 1 d . . . . .
C1 C 0.05118(6) 0.5269(3) 0.16908(4) 0.0354(3) Uani 1 1 d . . . . .
C2 C 0.03248(7) 0.3237(3) 0.16851(5) 0.0402(4) Uani 1 1 d . . . . .
H2 H 0.04993 0.218274 0.154295 0.048 Uiso 1 1 calc R U . . .
C3 C -0.01105(8) 0.2722(4) 0.18825(6) 0.0546(5) Uani 1 1 d . . . . .
H3 H -0.023665 0.133802 0.186821 0.066 Uiso 1 1 calc R U . . .
C4 C -0.03613(8) 0.4239(4) 0.21012(7) 0.0643(7) Uani 1 1 d . . . . .
H4 H -0.065925 0.389436 0.223691 0.077 Uiso 1 1 calc R U . . .
C5 C -0.01766(9) 0.6240(4) 0.21205(6) 0.0581(6) Uani 1 1 d . . . . .
H5 H -0.034377 0.726972 0.22746 0.07 Uiso 1 1 calc R U . . .
C6 C 0.02507(7) 0.6756(3) 0.19167(5) 0.0445(4) Uani 1 1 d . . . . .
H6 H 0.037088 0.814919 0.192963 0.053 Uiso 1 1 calc R U . . .
C7 C 0.02790(10) 0.7948(4) 0.07889(9) 0.0327(5) Uani 0.712(4) 1 d . . P A 1
H7 H 0.034914 0.858428 0.051977 0.039 Uiso 0.712(4) 1 calc R U P A 1
C8 C 0.00923(17) 0.5735(7) 0.07044(15) 0.0360(9) Uani 0.712(4) 1 d . . P A 1
H8A H 0.035841 0.492837 0.057169 0.043 Uiso 0.712(4) 1 calc R U P A 1
H8B H 0.001724 0.504114 0.096383 0.043 Uiso 0.712(4) 1 calc R U P A 1
C9 C -0.03656(11) 0.5698(5) 0.04396(10) 0.0474(7) Uani 0.712(4) 1 d . . P A 1
H9A H -0.028649 0.628354 0.017126 0.057 Uiso 0.712(4) 1 calc R U P A 1
H9B H -0.047728 0.423749 0.040167 0.057 Uiso 0.712(4) 1 calc R U P A 1
C10 C -0.07751(10) 0.6959(5) 0.06295(9) 0.0509(8) Uani 0.712(4) 1 d . . P A 1
H10A H -0.085085 0.641323 0.090163 0.061 Uiso 0.712(4) 1 calc R U P A 1
H10B H -0.107992 0.688571 0.046187 0.061 Uiso 0.712(4) 1 calc R U P A 1
C11 C -0.0588(2) 0.9249(9) 0.0658(2) 0.080(2) Uani 0.712(4) 1 d . . P A 1
H11A H -0.085552 1.018028 0.075293 0.096 Uiso 0.712(4) 1 calc R U P A 1
H11B H -0.047601 0.974473 0.039058 0.096 Uiso 0.712(4) 1 calc R U P A 1
C12 C -0.01368(10) 0.9242(4) 0.09717(8) 0.0448(7) Uani 0.712(4) 1 d . . P A 1
H12A H -0.002169 1.068731 0.102258 0.054 Uiso 0.712(4) 1 calc R U P A 1
H12B H -0.024216 0.862449 0.123106 0.054 Uiso 0.712(4) 1 calc R U P A 1
C7A C 0.0232(3) 0.7568(11) 0.0909(2) 0.035(2) Uiso 0.288(4) 1 d D . P A 2
H7A H 0.001887 0.74587 0.11534 0.042 Uiso 0.288(4) 1 calc R U P A 2
C8A C 0.0176(4) 0.5474(17) 0.0672(4) 0.027(2) Uiso 0.288(4) 1 d D . P A 2
H8C H 0.031613 0.429328 0.08284 0.032 Uiso 0.288(4) 1 calc R U P A 2
H8D H 0.034469 0.555208 0.040826 0.032 Uiso 0.288(4) 1 calc R U P A 2
C9A C -0.0415(3) 0.5208(12) 0.0612(2) 0.0445(18) Uiso 0.288(4) 1 d D . P A 2
H9C H -0.048503 0.388779 0.046696 0.053 Uiso 0.288(4) 1 calc R U P A 2
H9D H -0.057613 0.513633 0.087903 0.053 Uiso 0.288(4) 1 calc R U P A 2
C10A C -0.0629(3) 0.7067(10) 0.0370(2) 0.0420(15) Uiso 0.288(4) 1 d D . P A 2
H10C H -0.097751 0.681797 0.02879 0.05 Uiso 0.288(4) 1 calc R U P A 2
H10D H -0.042857 0.736967 0.012743 0.05 Uiso 0.288(4) 1 calc R U P A 2
C11A C -0.0582(4) 0.900(2) 0.0717(3) 0.042(2) Uiso 0.288(4) 1 d D . P A 2
H11C H -0.078597 1.023692 0.06454 0.051 Uiso 0.288(4) 1 calc R U P A 2
H11D H -0.066213 0.852271 0.09924 0.051 Uiso 0.288(4) 1 calc R U P A 2
C12A C 0.0031(2) 0.9429(9) 0.06538(17) 0.0352(14) Uiso 0.288(4) 1 d D . P A 2
H12C H 0.01286 0.932652 0.036727 0.042 Uiso 0.288(4) 1 calc R U P A 2
H12D H 0.013617 1.079513 0.076494 0.042 Uiso 0.288(4) 1 calc R U P A 2
C13 C 0.13485(6) 0.8486(2) 0.06957(4) 0.0298(3) Uani 1 1 d . . . . .
H13 H 0.167576 0.838072 0.083802 0.036 Uiso 1 1 calc R U . . .
C14 C 0.13297(6) 1.0690(2) 0.05107(5) 0.0342(3) Uani 1 1 d . . . . .
H14A H 0.101676 1.086331 0.035642 0.041 Uiso 1 1 calc R U . . .
H14B H 0.133578 1.174508 0.072901 0.041 Uiso 1 1 calc R U . . .
C15 C 0.17698(7) 1.1040(3) 0.02315(5) 0.0368(3) Uani 1 1 d . . . . .
H15A H 0.174034 1.243553 0.01047 0.044 Uiso 1 1 calc R U . . .
H15B H 0.208039 1.101607 0.039238 0.044 Uiso 1 1 calc R U . . .
C16 C 0.17967(7) 0.9379(2) -0.00977(5) 0.0350(3) Uani 1 1 d . . . . .
H16A H 0.150841 0.953096 -0.028196 0.042 Uiso 1 1 calc R U . . .
H16B H 0.210146 0.958978 -0.025727 0.042 Uiso 1 1 calc R U . . .
C17 C 0.17994(7) 0.7185(2) 0.00805(5) 0.0352(3) Uani 1 1 d . . . . .
H17A H 0.211123 0.696828 0.023424 0.042 Uiso 1 1 calc R U . . .
H17B H 0.178841 0.614865 -0.014102 0.042 Uiso 1 1 calc R U . . .
C18 C 0.13580(6) 0.6835(2) 0.03593(4) 0.0327(3) Uani 1 1 d . . . . .
H18A H 0.138059 0.542505 0.048071 0.039 Uiso 1 1 calc R U . . .
H18B H 0.104622 0.691023 0.020046 0.039 Uiso 1 1 calc R U . . .
C19 C 0.21054(6) 0.5054(2) 0.12621(4) 0.0307(3) Uani 1 1 d . . . . .
H19 H 0.200957 0.543532 0.09795 0.037 Uiso 1 1 calc R U . . .
C20 C 0.23627(6) 0.6980(2) 0.14421(4) 0.0330(3) Uani 1 1 d . . . . .
H20A H 0.212514 0.81578 0.145103 0.04 Uiso 1 1 calc R U . . .
H20B H 0.247058 0.667159 0.172192 0.04 Uiso 1 1 calc R U . . .
C21 C 0.28120(7) 0.7605(3) 0.11913(5) 0.0376(4) Uani 1 1 d . . . . .
H21A H 0.269902 0.804813 0.091966 0.045 Uiso 1 1 calc R U . . .
H21B H 0.297969 0.880903 0.132084 0.045 Uiso 1 1 calc R U . . .
C22 C 0.31789(7) 0.5817(3) 0.11499(5) 0.0405(4) Uani 1 1 d . . . . .
H22A H 0.332595 0.549908 0.141746 0.049 Uiso 1 1 calc R U . . .
H22B H 0.345023 0.624627 0.096832 0.049 Uiso 1 1 calc R U . . .
C23 C 0.29291(7) 0.3856(3) 0.09811(5) 0.0384(4) Uani 1 1 d . . . . .
H23A H 0.282552 0.411214 0.06983 0.046 Uiso 1 1 calc R U . . .
H23B H 0.317034 0.269004 0.098187 0.046 Uiso 1 1 calc R U . . .
C24 C 0.24766(6) 0.3236(2) 0.12287(5) 0.0335(3) Uani 1 1 d . . . . .
H24A H 0.258531 0.280872 0.150246 0.04 Uiso 1 1 calc R U . . .
H24B H 0.231092 0.202495 0.109988 0.04 Uiso 1 1 calc R U . . .
C25 C 0.16968(6) 0.3909(2) 0.20558(4) 0.0322(3) Uani 1 1 d . . . . .
H25 H 0.206109 0.362389 0.206802 0.039 Uiso 1 1 calc R U . . .
C26 C 0.14437(7) 0.2024(3) 0.22495(5) 0.0378(4) Uani 1 1 d . . . . .
H26A H 0.152075 0.075173 0.209242 0.045 Uiso 1 1 calc R U . . .
H26B H 0.107988 0.222853 0.224305 0.045 Uiso 1 1 calc R U . . .
C27 C 0.16172(8) 0.1727(3) 0.26878(5) 0.0431(4) Uani 1 1 d . . . . .
H27A H 0.14375 0.053712 0.280903 0.052 Uiso 1 1 calc R U . . .
H27B H 0.197568 0.139623 0.269263 0.052 Uiso 1 1 calc R U . . .
C28 C 0.15241(8) 0.3690(3) 0.29358(5) 0.0445(4) Uani 1 1 d . . . . .
H28A H 0.11632 0.395787 0.294969 0.053 Uiso 1 1 calc R U . . .
H28B H 0.164992 0.347971 0.321418 0.053 Uiso 1 1 calc R U . . .
C29 C 0.17806(8) 0.5558(3) 0.27486(5) 0.0433(4) Uani 1 1 d . . . . .
H29A H 0.214395 0.534045 0.275692 0.052 Uiso 1 1 calc R U . . .
H29B H 0.170475 0.682594 0.290761 0.052 Uiso 1 1 calc R U . . .
C30 C 0.16111(7) 0.5884(3) 0.23084(5) 0.0394(4) Uani 1 1 d . . . . .
H30A H 0.125426 0.624528 0.230249 0.047 Uiso 1 1 calc R U . . .
H30B H 0.179712 0.706298 0.218961 0.047 Uiso 1 1 calc R U . . .
B1 B 0.09794(7) 0.5871(3) 0.14336(5) 0.0329(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C13 1.8510(16) . ?
P1 C7A 1.857(8) . ?
P1 B1 1.8742(19) . ?
P1 C7 1.879(3) . ?
P2 C19 1.8488(16) . ?
P2 C25 1.8675(15) . ?
P2 B1 1.872(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.404(2) . ?
C1 B1 1.576(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.95 . ?
C3 C4 1.391(3) . ?
C3 H3 0.95 . ?
C4 C5 1.376(4) . ?
C4 H4 0.95 . ?
C5 C6 1.381(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.523(4) . ?
C7 C8 1.529(5) . ?
C7 H7 1 . ?
C8 C9 1.510(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.510(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.554(6) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.594(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C7A C12A 1.557(8) . ?
C7A C8A 1.561(10) . ?
C7A H7A 1 . ?
C8A C9A 1.613(10) . ?
C8A H8C 0.99 . ?
C8A H8D 0.99 . ?
C9A C10A 1.546(9) . ?
C9A H9C 0.99 . ?
C9A H9D 0.99 . ?
C10A C11A 1.695(11) . ?
C10A H10C 0.99 . ?
C10A H10D 0.99 . ?
C11A C12A 1.690(11) . ?
C11A H11C 0.99 . ?
C11A H11D 0.99 . ?
C12A H12C 0.99 . ?
C12A H12D 0.99 . ?
C13 C18 1.537(2) . ?
C13 C14 1.539(2) . ?
C13 H13 1 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.526(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.524(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.529(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.534(2) . ?
C19 C24 1.540(2) . ?
C19 H19 1 . ?
C20 C21 1.528(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.520(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.529(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.528(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.530(2) . ?
C25 C30 1.535(2) . ?
C25 H25 1 . ?
C26 C27 1.535(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.517(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.540(2) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?

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
C13 P1 C7A 116.5(2) . . ?
C13 P1 B1 114.48(8) . . ?
C7A P1 B1 100.4(2) . . ?
C13 P1 C7 103.24(11) . . ?
B1 P1 C7 113.43(12) . . ?
C19 P2 C25 105.20(7) . . ?
C19 P2 B1 115.01(8) . . ?
C25 P2 B1 111.16(7) . . ?
C2 C1 C6 117.18(16) . . ?
C2 C1 B1 120.78(15) . . ?
C6 C1 B1 121.96(16) . . ?
C3 C2 C1 121.48(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 109.5(3) . . ?
C12 C7 P1 112.23(17) . . ?
C8 C7 P1 115.9(2) . . ?
C12 C7 H7 106.2 . . ?
C8 C7 H7 106.1 . . ?
P1 C7 H7 106.2 . . ?
C9 C8 C7 112.8(3) . . ?
C9 C8 H8A 109 . . ?
C7 C8 H8A 109 . . ?
C9 C8 H8B 109 . . ?
C7 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 110.3(3) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 106.9(3) . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 106.4(3) . . ?
C10 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C7 C12 C11 107.6(3) . . ?
C7 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C7 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12A C7A C8A 110.6(7) . . ?
C12A C7A P1 109.9(5) . . ?
C8A C7A P1 114.8(6) . . ?
C12A C7A H7A 107 . . ?
C8A C7A H7A 107 . . ?
P1 C7A H7A 107 . . ?
C7A C8A C9A 104.2(7) . . ?
C7A C8A H8C 110.9 . . ?
C9A C8A H8C 110.9 . . ?
C7A C8A H8D 110.9 . . ?
C9A C8A H8D 110.9 . . ?
H8C C8A H8D 108.9 . . ?
C10A C9A C8A 110.3(7) . . ?
C10A C9A H9C 109.6 . . ?
C8A C9A H9C 109.6 . . ?
C10A C9A H9D 109.6 . . ?
C8A C9A H9D 109.6 . . ?
H9C C9A H9D 108.1 . . ?
C9A C10A C11A 100.7(7) . . ?
C9A C10A H10C 111.6 . . ?
C11A C10A H10C 111.6 . . ?
C9A C10A H10D 111.6 . . ?
C11A C10A H10D 111.6 . . ?
H10C C10A H10D 109.4 . . ?
C12A C11A C10A 95.9(6) . . ?
C12A C11A H11C 112.6 . . ?
C10A C11A H11C 112.6 . . ?
C12A C11A H11D 112.6 . . ?
C10A C11A H11D 112.6 . . ?
H11C C11A H11D 110.1 . . ?
C7A C12A C11A 98.5(6) . . ?
C7A C12A H12C 112.1 . . ?
C11A C12A H12C 112.1 . . ?
C7A C12A H12D 112.1 . . ?
C11A C12A H12D 112.1 . . ?
H12C C12A H12D 109.7 . . ?
C18 C13 C14 110.02(12) . . ?
C18 C13 P1 116.44(11) . . ?
C14 C13 P1 111.51(11) . . ?
C18 C13 H13 106 . . ?
C14 C13 H13 106 . . ?
P1 C13 H13 106 . . ?
C15 C14 C13 110.66(13) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.86(14) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.44(13) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108 . . ?
C16 C17 C18 111.59(13) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C13 110.77(13) . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 110.08(13) . . ?
C20 C19 P2 117.25(11) . . ?
C24 C19 P2 109.88(11) . . ?
C20 C19 H19 106.3 . . ?
C24 C19 H19 106.3 . . ?
P2 C19 H19 106.3 . . ?
C21 C20 C19 110.94(13) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108 . . ?
C22 C21 C20 111.81(13) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.48(15) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108 . . ?
C24 C23 C22 111.60(14) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108 . . ?
C23 C24 C19 111.38(13) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C30 110.54(13) . . ?
C26 C25 P2 111.56(11) . . ?
C30 C25 P2 115.27(11) . . ?
C26 C25 H25 106.3 . . ?
C30 C25 H25 106.3 . . ?
P2 C25 H25 106.3 . . ?
C25 C26 C27 111.17(14) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108 . . ?
C28 C27 C26 110.99(14) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
C29 C28 C27 110.63(14) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 111.16(15) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C25 C30 C29 111.14(14) . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
C1 B1 P2 115.04(12) . . ?
C1 B1 P1 113.51(12) . . ?
P2 B1 P1 131.40(10) . . ?

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
C6 C1 C2 C3 2.2(3) . . . . ?
B1 C1 C2 C3 -174.49(16) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
B1 C1 C6 C5 175.84(17) . . . . ?
C13 P1 C7 C12 -135.9(2) . . . . ?
B1 P1 C7 C12 99.6(2) . . . . ?
C13 P1 C7 C8 97.2(3) . . . . ?
B1 P1 C7 C8 -27.3(3) . . . . ?
C12 C7 C8 C9 55.6(5) . . . . ?
P1 C7 C8 C9 -176.2(3) . . . . ?
C7 C8 C9 C10 -57.4(5) . . . . ?
C8 C9 C10 C11 62.4(4) . . . . ?
C9 C10 C11 C12 -66.3(5) . . . . ?
C8 C7 C12 C11 -58.7(4) . . . . ?
P1 C7 C12 C11 171.0(3) . . . . ?
C10 C11 C12 C7 65.3(5) . . . . ?
C13 P1 C7A C12A -63.0(5) . . . . ?
B1 P1 C7A C12A 172.8(4) . . . . ?
C13 P1 C7A C8A 62.5(7) . . . . ?
B1 P1 C7A C8A -61.7(7) . . . . ?
C12A C7A C8A C9A -62.9(10) . . . . ?
P1 C7A C8A C9A 172.0(6) . . . . ?
C7A C8A C9A C10A 60.3(10) . . . . ?
C8A C9A C10A C11A -71.5(8) . . . . ?
C9A C10A C11A C12A 78.6(7) . . . . ?
C8A C7A C12A C11A 76.2(8) . . . . ?
P1 C7A C12A C11A -155.9(5) . . . . ?
C10A C11A C12A C7A -79.3(7) . . . . ?
C7A P1 C13 C18 -46.8(3) . . . . ?
B1 P1 C13 C18 69.88(13) . . . . ?
C7 P1 C13 C18 -53.90(15) . . . . ?
C7A P1 C13 C14 80.6(3) . . . . ?
B1 P1 C13 C14 -162.75(11) . . . . ?
C7 P1 C13 C14 73.47(13) . . . . ?
C18 C13 C14 C15 -57.18(17) . . . . ?
P1 C13 C14 C15 172.05(11) . . . . ?
C13 C14 C15 C16 55.88(18) . . . . ?
C14 C15 C16 C17 -54.22(19) . . . . ?
C15 C16 C17 C18 54.23(19) . . . . ?
C16 C17 C18 C13 -56.21(17) . . . . ?
C14 C13 C18 C17 57.41(17) . . . . ?
P1 C13 C18 C17 -174.49(11) . . . . ?
C25 P2 C19 C20 -51.35(13) . . . . ?
B1 P2 C19 C20 71.30(13) . . . . ?
C25 P2 C19 C24 75.29(11) . . . . ?
B1 P2 C19 C24 -162.06(10) . . . . ?
C24 C19 C20 C21 56.63(16) . . . . ?
P2 C19 C20 C21 -176.83(11) . . . . ?
C19 C20 C21 C22 -56.35(18) . . . . ?
C20 C21 C22 C23 54.54(18) . . . . ?
C21 C22 C23 C24 -53.79(18) . . . . ?
C22 C23 C24 C19 55.00(18) . . . . ?
C20 C19 C24 C23 -56.25(16) . . . . ?
P2 C19 C24 C23 173.17(11) . . . . ?
C19 P2 C25 C26 -142.82(12) . . . . ?
B1 P2 C25 C26 92.09(13) . . . . ?
C19 P2 C25 C30 90.04(14) . . . . ?
B1 P2 C25 C30 -35.05(15) . . . . ?
C30 C25 C26 C27 -55.5(2) . . . . ?
P2 C25 C26 C27 174.87(12) . . . . ?
C25 C26 C27 C28 56.7(2) . . . . ?
C26 C27 C28 C29 -57.1(2) . . . . ?
C27 C28 C29 C30 56.8(2) . . . . ?
C26 C25 C30 C29 55.0(2) . . . . ?
P2 C25 C30 C29 -177.33(13) . . . . ?
C28 C29 C30 C25 -56.1(2) . . . . ?
C2 C1 B1 P2 -52.16(18) . . . . ?
C6 C1 B1 P2 131.29(15) . . . . ?
C2 C1 B1 P1 125.55(15) . . . . ?
C6 C1 B1 P1 -51.00(19) . . . . ?
C19 P2 B1 C1 -172.09(11) . . . . ?
C25 P2 B1 C1 -52.69(14) . . . . ?
C19 P2 B1 P1 10.71(15) . . . . ?
C25 P2 B1 P1 130.11(11) . . . . ?
C13 P1 B1 C1 -165.49(11) . . . . ?
C7A P1 B1 C1 -39.9(3) . . . . ?
C7 P1 B1 C1 -47.36(15) . . . . ?
C13 P1 B1 P2 11.74(15) . . . . ?
C7A P1 B1 P2 137.4(3) . . . . ?
C7 P1 B1 P2 129.88(14) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1899846'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H32 B Br N P'
_chemical_formula_sum            'C14 H32 B Br N P'
_chemical_formula_weight         336.10
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.14383(18)
_cell_length_b                   14.2729(4)
_cell_length_c                   15.9925(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2618(17)
_cell_angle_gamma                90.00
_cell_volume                     1829.18(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21486
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3174
_reflns_number_total             4946
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+1.7775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.24491(3) 0.78153(2) 0.71000(2) 0.03245(7) Uani 1 1 d . . . . .
P1 P 0.43429(6) 0.73194(3) 0.54123(3) 0.01860(10) Uani 1 1 d . . . . .
N1 N 0.31146(19) 0.59378(10) 0.65113(9) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.3828(2) 0.52162(13) 0.60000(13) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.436795 0.556373 0.557849 0.028 Uiso 1 1 calc R . . . .
B1 B 0.3291(2) 0.68864(14) 0.63515(13) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.2241(2) 0.55032(13) 0.71643(12) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.231517 0.481063 0.708246 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6091(2) 0.81245(13) 0.59179(14) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.0382(3) 0.57312(17) 0.70094(14) 0.0324(5) Uani 1 1 d . . . . .
H3A H 0.022618 0.639329 0.713841 0.049 Uiso 1 1 calc GR . . . .
H3B H -0.017563 0.533877 0.737685 0.049 Uiso 1 1 calc GR . . . .
H3C H -0.009961 0.560812 0.641337 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.1846(3) 0.88283(16) 0.50144(14) 0.0346(5) Uani 1 1 d . . . . .
H13A H 0.145641 0.867441 0.554334 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.090079 0.904098 0.458937 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.268384 0.932722 0.512214 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.3116(3) 0.56918(16) 0.80721(13) 0.0322(5) Uani 1 1 d . . . . .
H2A H 0.430666 0.554889 0.812529 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.262643 0.529534 0.846382 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.297640 0.635258 0.821136 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.2618(3) 0.79614(13) 0.46855(13) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.5195(3) 0.46447(15) 0.65468(16) 0.0346(5) Uani 1 1 d . . . . .
H5A H 0.605475 0.506798 0.684229 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.569559 0.421576 0.618471 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.471429 0.428305 0.696489 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.2483(3) 0.45967(15) 0.54910(15) 0.0346(5) Uani 1 1 d . . . . .
H6A H 0.195927 0.421668 0.588115 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.298926 0.418401 0.511804 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.163654 0.499137 0.514675 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.3306(4) 0.82303(18) 0.38843(14) 0.0424(6) Uani 1 1 d . . . . .
H12A H 0.417645 0.870738 0.402847 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.240150 0.848088 0.345605 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.378060 0.767428 0.365738 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.1260(3) 0.72152(18) 0.44412(18) 0.0451(6) Uani 1 1 d . . . . .
H14A H 0.174965 0.665707 0.422628 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.037933 0.746469 0.399914 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.078394 0.704749 0.494208 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.5644(3) 0.90934(16) 0.61999(18) 0.0417(6) Uani 1 1 d . . . . .
H9A H 0.514006 0.946067 0.570217 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.665504 0.940921 0.648971 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.484749 0.903561 0.658974 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.7264(4) 0.8249(2) 0.5281(2) 0.0583(8) Uani 1 1 d . . . . .
H8A H 0.765287 0.763427 0.512567 0.087 Uiso 1 1 calc GR . . . .
H8B H 0.822337 0.863083 0.553656 0.087 Uiso 1 1 calc GR . . . .
H8C H 0.666832 0.856351 0.477078 0.087 Uiso 1 1 calc GR . . . .
C10 C 0.6996(3) 0.7585(2) 0.6684(2) 0.0559(8) Uani 1 1 d . . . . .
H10A H 0.628889 0.755251 0.711834 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.804159 0.790645 0.691666 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.724224 0.694958 0.650951 0.084 Uiso 1 1 calc GR . . . .


_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
Br1 B1 1.9882(19) . ?
P1 B1 1.958(2) . ?
P1 C7 1.895(2) . ?
P1 C11 1.893(2) . ?
N1 C4 1.495(2) . ?
N1 B1 1.389(2) . ?
N1 C1 1.499(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.524(3) . ?
C4 C6 1.525(3) . ?
C1 H1 1.0000 . ?
C1 C3 1.526(3) . ?
C1 C2 1.523(3) . ?
C7 C9 1.519(3) . ?
C7 C8 1.527(3) . ?
C7 C10 1.521(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.523(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.536(3) . ?
C11 C14 1.535(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 B1 105.19(9) . . ?
C11 P1 B1 104.22(9) . . ?
C11 P1 C7 112.82(9) . . ?
C4 N1 C1 112.03(14) . . ?
B1 N1 C4 120.48(15) . . ?
B1 N1 C1 127.49(15) . . ?
N1 C4 H4 106.7 . . ?
N1 C4 C5 111.71(17) . . ?
N1 C4 C6 112.29(16) . . ?
C5 C4 H4 106.7 . . ?
C5 C4 C6 112.22(17) . . ?
C6 C4 H4 106.7 . . ?
P1 B1 Br1 119.79(10) . . ?
N1 B1 Br1 118.73(13) . . ?
N1 B1 P1 121.48(13) . . ?
N1 C1 H1 105.7 . . ?
N1 C1 C3 112.28(16) . . ?
N1 C1 C2 113.08(15) . . ?
C3 C1 H1 105.7 . . ?
C2 C1 H1 105.7 . . ?
C2 C1 C3 113.52(17) . . ?
C9 C7 P1 118.49(15) . . ?
C9 C7 C8 107.7(2) . . ?
C9 C7 C10 109.2(2) . . ?
C8 C7 P1 107.32(16) . . ?
C10 C7 P1 104.88(15) . . ?
C10 C7 C8 109.0(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C11 P1 119.19(14) . . ?
C13 C11 C12 108.65(18) . . ?
C13 C11 C14 109.2(2) . . ?
C12 C11 P1 106.97(15) . . ?
C14 C11 P1 104.07(14) . . ?
C14 C11 C12 108.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 B1 Br1 -176.03(13) . . . . ?
C4 N1 B1 P1 4.0(2) . . . . ?
C4 N1 C1 C3 -116.81(18) . . . . ?
C4 N1 C1 C2 113.13(18) . . . . ?
B1 P1 C7 C9 -74.51(19) . . . . ?
B1 P1 C7 C8 163.40(18) . . . . ?
B1 P1 C7 C10 47.58(19) . . . . ?
B1 P1 C11 C13 62.36(19) . . . . ?
B1 P1 C11 C12 -174.04(15) . . . . ?
B1 P1 C11 C14 -59.50(17) . . . . ?
B1 N1 C4 C5 115.93(19) . . . . ?
B1 N1 C4 C6 -117.0(2) . . . . ?
B1 N1 C1 C3 62.7(2) . . . . ?
B1 N1 C1 C2 -67.3(2) . . . . ?
C1 N1 C4 C5 -64.5(2) . . . . ?
C1 N1 C4 C6 62.6(2) . . . . ?
C1 N1 B1 Br1 4.5(3) . . . . ?
C1 N1 B1 P1 -175.56(14) . . . . ?
C7 P1 C11 C13 -51.2(2) . . . . ?
C7 P1 C11 C12 72.39(17) . . . . ?
C7 P1 C11 C14 -173.07(16) . . . . ?
C11 P1 C7 C9 38.5(2) . . . . ?
C11 P1 C7 C8 -83.6(2) . . . . ?
C11 P1 C7 C10 160.56(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1905954'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H42 B N P2'
_chemical_formula_sum            'C26 H42 B N P2'
_chemical_formula_weight         441.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.207(2)
_cell_length_b                   19.7513(18)
_cell_length_c                   14.7468(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.010(15)
_cell_angle_gamma                90
_cell_volume                     2681.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1611
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26746
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.203
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                12041
_reflns_number_total             13734
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         13730
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C47(H47), C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   fmap
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 0.32874(5) -0.07571(2) 0.28614(4) 0.01729(11) Uani 1 1 d . . . . .
P2 P 0.47061(6) 0.08437(2) 0.30493(4) 0.01778(11) Uani 1 1 d . . . . .
N1 N 0.15434(18) 0.04893(8) 0.27756(11) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.4236(2) -0.09353(10) 0.39797(16) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.3339(3) -0.05691(12) 0.47067(15) 0.0271(5) Uani 1 1 d . . . . .
H2A H 0.336010 -0.008046 0.459217 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.375198 -0.066253 0.530639 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.233323 -0.073045 0.468586 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.5840(3) -0.07327(12) 0.40729(18) 0.0301(5) Uani 1 1 d . . . . .
H3A H 0.642569 -0.099496 0.364310 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.617120 -0.082535 0.469227 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.594771 -0.024877 0.394270 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.4105(3) -0.16993(11) 0.41716(18) 0.0324(5) Uani 1 1 d . . . . .
H4A H 0.309178 -0.184085 0.409699 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.442052 -0.179270 0.479382 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.471955 -0.195049 0.374592 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.4545(3) -0.09328(11) 0.18665(16) 0.0261(5) Uani 1 1 d . . . . .
C6 C 0.5083(3) -0.16660(12) 0.1934(2) 0.0378(6) Uani 1 1 d . . . . .
H6A H 0.577101 -0.170552 0.243892 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.556665 -0.179344 0.136767 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.425506 -0.196765 0.204038 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.5857(3) -0.04677(12) 0.17315(18) 0.0311(5) Uani 1 1 d . . . . .
H7A H 0.552051 -0.000684 0.160324 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.644050 -0.063236 0.122140 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.644986 -0.046613 0.228350 0.047 Uiso 1 1 calc GR . . . .
C8 C 0.3572(3) -0.08781(14) 0.10199(17) 0.0350(6) Uani 1 1 d . . . . .
H8A H 0.279987 -0.121895 0.105290 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.415754 -0.095504 0.047487 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.313776 -0.042540 0.099352 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.0164(2) 0.00777(11) 0.27275(16) 0.0232(4) Uani 1 1 d . . . . .
H9 H -0.064437 0.041484 0.269133 0.028 Uiso 1 1 calc R . . . .
C10 C -0.0124(3) -0.03327(12) 0.35775(17) 0.0304(5) Uani 1 1 d . . . . .
H10A H 0.056346 -0.071072 0.360894 0.046 Uiso 1 1 calc GR . . . .
H10B H -0.111852 -0.050938 0.356097 0.046 Uiso 1 1 calc GR . . . .
H10C H -0.000369 -0.004328 0.411205 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.0057(3) -0.03417(11) 0.18647(17) 0.0279(5) Uani 1 1 d . . . . .
H11A H 0.030475 -0.005881 0.134113 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.093627 -0.051277 0.179674 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.073379 -0.072380 0.190033 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.1220(2) 0.12272(10) 0.27319(14) 0.0199(4) Uani 1 1 d . . . . .
H12 H 0.217573 0.146673 0.270002 0.024 Uiso 1 1 calc R . . . .
C13 C 0.0462(3) 0.14759(12) 0.35886(16) 0.0277(5) Uani 1 1 d . . . . .
H13A H -0.050187 0.126766 0.363183 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.036000 0.196945 0.356379 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.103988 0.135045 0.412078 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.0373(3) 0.14239(11) 0.18777(16) 0.0272(5) Uani 1 1 d . . . . .
H14A H 0.081380 0.120638 0.134778 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.039976 0.191666 0.180144 0.041 Uiso 1 1 calc GR . . . .
H14C H -0.063798 0.127464 0.193739 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.4218(2) 0.15219(10) 0.38583(14) 0.0193(4) Uani 1 1 d . . . . .
C16 C 0.4290(3) 0.13578(11) 0.47803(15) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.456623 0.091333 0.495601 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3964(3) 0.18347(12) 0.54435(16) 0.0309(5) Uani 1 1 d . . . . .
H17 H 0.399422 0.171155 0.606597 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3595(3) 0.24883(12) 0.51974(16) 0.0303(5) Uani 1 1 d . . . . .
H18 H 0.336850 0.281389 0.564998 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3557(3) 0.26664(11) 0.42913(17) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.331995 0.311708 0.412154 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3865(2) 0.21865(10) 0.36266(15) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.383449 0.231383 0.300567 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4900(2) 0.13157(10) 0.19841(14) 0.0199(4) Uani 1 1 d . . . . .
C22 C 0.6022(3) 0.17943(12) 0.19252(16) 0.0271(5) Uani 1 1 d . . . . .
H22 H 0.663206 0.187208 0.243419 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6249(3) 0.21561(12) 0.11282(17) 0.0315(5) Uani 1 1 d . . . . .
H23 H 0.700107 0.248471 0.110059 0.038 Uiso 1 1 calc R . . . .
C24 C 0.5389(3) 0.20408(12) 0.03780(16) 0.0303(5) Uani 1 1 d . . . . .
H24 H 0.554609 0.229067 -0.016367 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4295(3) 0.15587(12) 0.04171(15) 0.0266(5) Uani 1 1 d . . . . .
H25 H 0.371172 0.147177 -0.010145 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4054(2) 0.12029(11) 0.12172(14) 0.0226(4) Uani 1 1 d . . . . .
H26 H 0.329643 0.087654 0.124017 0.027 Uiso 1 1 calc R . . . .
B1 B 0.2958(2) 0.02423(11) 0.28647(15) 0.0160(4) Uani 1 1 d . . . . .
P3 P 0.67948(6) 0.58019(2) 0.74009(4) 0.01757(11) Uani 1 1 d . . . . .
P4 P 0.60899(5) 0.41894(2) 0.66667(3) 0.01710(11) Uani 1 1 d . . . . .
N2 N 0.78120(18) 0.45767(8) 0.83326(11) 0.0162(3) Uani 1 1 d . . . . .
C27 C 0.7636(2) 0.60029(10) 0.62540(14) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.7213(3) 0.67322(12) 0.59915(17) 0.0322(5) Uani 1 1 d . . . . .
H28A H 0.617453 0.674966 0.584813 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.777582 0.687338 0.545997 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.742084 0.703725 0.649934 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.9286(3) 0.59894(13) 0.64185(18) 0.0330(5) Uani 1 1 d . . . . .
H29A H 0.953556 0.631470 0.689545 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.979305 0.611105 0.585748 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.957973 0.553382 0.660727 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.7303(3) 0.55313(11) 0.54564(15) 0.0263(5) Uani 1 1 d . . . . .
H30A H 0.771592 0.508285 0.557659 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.773131 0.571707 0.490130 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.624877 0.549213 0.538098 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.4735(2) 0.59173(10) 0.73662(15) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.4413(3) 0.66680(11) 0.75594(17) 0.0299(5) Uani 1 1 d . . . . .
H32A H 0.497200 0.681589 0.808900 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.337320 0.672526 0.768061 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.468707 0.694100 0.703164 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.4134(3) 0.55035(12) 0.81637(16) 0.0272(5) Uani 1 1 d . . . . .
H33A H 0.435075 0.502285 0.806939 0.041 Uiso 1 1 calc GR . . . .
H33B H 0.307947 0.556652 0.820165 0.041 Uiso 1 1 calc GR . . . .
H33C H 0.458649 0.565686 0.872890 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.3936(3) 0.57163(12) 0.64980(16) 0.0288(5) Uani 1 1 d . . . . .
H34A H 0.428642 0.599364 0.599235 0.043 Uiso 1 1 calc GR . . . .
H34B H 0.289056 0.578914 0.657806 0.043 Uiso 1 1 calc GR . . . .
H34C H 0.411757 0.523731 0.636703 0.043 Uiso 1 1 calc GR . . . .
C35 C 0.5274(2) 0.34524(10) 0.72564(13) 0.0178(4) Uani 1 1 d . . . . .
C36 C 0.3890(2) 0.35295(11) 0.76211(17) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.341411 0.395494 0.757737 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3197(3) 0.29930(13) 0.80482(19) 0.0354(6) Uani 1 1 d . . . . .
H37 H 0.226206 0.305899 0.830666 0.043 Uiso 1 1 calc R . . . .
C38 C 0.3853(3) 0.23607(12) 0.81022(17) 0.0298(5) Uani 1 1 d . . . . .
H38 H 0.336949 0.199364 0.838903 0.036 Uiso 1 1 calc R . . . .
C39 C 0.5217(2) 0.22740(10) 0.77327(15) 0.0230(4) Uani 1 1 d . . . . .
H39 H 0.567859 0.184457 0.776789 0.028 Uiso 1 1 calc R . . . .
C40 C 0.5921(2) 0.28101(10) 0.73095(14) 0.0198(4) Uani 1 1 d . . . . .
H40 H 0.685540 0.274085 0.705206 0.024 Uiso 1 1 calc R . . . .
C41 C 0.7605(2) 0.37697(10) 0.60796(14) 0.0193(4) Uani 1 1 d . . . . .
C42 C 0.7248(3) 0.33144(11) 0.53863(15) 0.0251(4) Uani 1 1 d . . . . .
H42 H 0.626021 0.325611 0.521817 0.030 Uiso 1 1 calc R . . . .
C43 C 0.8316(3) 0.29478(12) 0.49419(16) 0.0305(5) Uani 1 1 d . . . . .
H43 H 0.805348 0.263205 0.448444 0.037 Uiso 1 1 calc R . . . .
C44 C 0.9763(3) 0.30402(12) 0.51623(16) 0.0298(5) Uani 1 1 d . . . . .
H44 H 1.049457 0.278683 0.486002 0.036 Uiso 1 1 calc R . . . .
C45 C 1.0141(3) 0.35049(12) 0.58270(15) 0.0266(5) Uani 1 1 d . . . . .
H45 H 1.113425 0.357608 0.597305 0.032 Uiso 1 1 calc R . . . .
C46 C 0.9067(2) 0.38666(11) 0.62800(14) 0.0225(4) Uani 1 1 d . . . . .
H46 H 0.933647 0.418481 0.673298 0.027 Uiso 1 1 calc R . . . .
C47 C 0.8469(2) 0.49905(10) 0.90875(14) 0.0201(4) Uani 1 1 d . . . . .
H47 H 0.888264 0.465521 0.952528 0.024 Uiso 1 1 calc R . . . .
C48 C 0.7366(3) 0.54000(11) 0.96242(15) 0.0264(5) Uani 1 1 d . . . . .
H48A H 0.701834 0.577833 0.925318 0.040 Uiso 1 1 calc GR . . . .
H48B H 0.782454 0.557607 1.017574 0.040 Uiso 1 1 calc GR . . . .
H48C H 0.654514 0.510942 0.978953 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.9748(2) 0.54187(11) 0.87728(17) 0.0268(5) Uani 1 1 d . . . . .
H49A H 1.043612 0.513330 0.843938 0.040 Uiso 1 1 calc GR . . . .
H49B H 1.023489 0.561707 0.930079 0.040 Uiso 1 1 calc GR . . . .
H49C H 0.939753 0.578127 0.837549 0.040 Uiso 1 1 calc GR . . . .
C50 C 0.8034(2) 0.38407(10) 0.84957(14) 0.0182(4) Uani 1 1 d . . . . .
H50 H 0.769859 0.360134 0.793607 0.022 Uiso 1 1 calc R . . . .
C51 C 0.7094(3) 0.35834(11) 0.92703(15) 0.0245(4) Uani 1 1 d . . . . .
H51A H 0.736988 0.381396 0.983300 0.037 Uiso 1 1 calc GR . . . .
H51B H 0.723573 0.309453 0.934088 0.037 Uiso 1 1 calc GR . . . .
H51C H 0.607051 0.367603 0.913610 0.037 Uiso 1 1 calc GR . . . .
C52 C 0.9630(2) 0.36495(11) 0.86295(16) 0.0241(4) Uani 1 1 d . . . . .
H52A H 1.022403 0.387752 0.817035 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.974176 0.315816 0.856869 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.994717 0.379033 0.923529 0.036 Uiso 1 1 calc GR . . . .
B2 B 0.7047(2) 0.48109(11) 0.75817(15) 0.0162(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.899(2) . ?
P1 C5 1.901(2) . ?
P1 B1 1.997(2) . ?
P2 C15 1.849(2) . ?
P2 C21 1.835(2) . ?
P2 B1 2.019(2) . ?
N1 C9 1.510(3) . ?
N1 C12 1.489(2) . ?
N1 B1 1.397(3) . ?
C1 C2 1.534(3) . ?
C1 C3 1.537(3) . ?
C1 C4 1.540(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.534(3) . ?
C5 C7 1.530(3) . ?
C5 C8 1.541(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.516(3) . ?
C9 C11 1.522(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.525(3) . ?
C12 C14 1.532(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.399(3) . ?
C15 C20 1.395(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
P3 C27 1.902(2) . ?
P3 C31 1.911(2) . ?
P3 B2 1.989(2) . ?
P4 C35 1.855(2) . ?
P4 C41 1.839(2) . ?
P4 B2 2.026(2) . ?
N2 C47 1.508(2) . ?
N2 C50 1.488(2) . ?
N2 B2 1.391(3) . ?
C27 C28 1.541(3) . ?
C27 C29 1.538(3) . ?
C27 C30 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.539(3) . ?
C31 C33 1.536(3) . ?
C31 C34 1.529(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.391(3) . ?
C35 C40 1.404(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(3) . ?
C41 C46 1.391(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(3) . ?
C46 H46 0.9500 . ?
C47 H47 1.0000 . ?
C47 C48 1.520(3) . ?
C47 C49 1.522(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.521(3) . ?
C50 C52 1.530(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C5 110.88(11) . . ?
C1 P1 B1 104.53(9) . . ?
C5 P1 B1 105.95(10) . . ?
C15 P2 B1 108.62(9) . . ?
C21 P2 C15 101.99(9) . . ?
C21 P2 B1 105.13(10) . . ?
C12 N1 C9 110.92(16) . . ?
B1 N1 C9 126.92(16) . . ?
B1 N1 C12 122.16(17) . . ?
C2 C1 P1 105.80(15) . . ?
C2 C1 C3 109.39(19) . . ?
C2 C1 C4 106.9(2) . . ?
C3 C1 P1 118.12(16) . . ?
C3 C1 C4 108.29(19) . . ?
C4 C1 P1 107.77(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 108.57(17) . . ?
C6 C5 C8 107.9(2) . . ?
C7 C5 P1 118.13(15) . . ?
C7 C5 C6 108.7(2) . . ?
C7 C5 C8 108.2(2) . . ?
C8 C5 P1 104.95(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 105.7 . . ?
N1 C9 C10 113.35(18) . . ?
N1 C9 C11 112.75(18) . . ?
C10 C9 H9 105.7 . . ?
C10 C9 C11 112.89(19) . . ?
C11 C9 H9 105.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12 106.8 . . ?
N1 C12 C13 111.77(17) . . ?
N1 C12 C14 112.69(17) . . ?
C13 C12 H12 106.8 . . ?
C13 C12 C14 111.49(18) . . ?
C14 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P2 116.58(16) . . ?
C20 C15 P2 125.47(16) . . ?
C20 C15 C16 117.85(19) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 P2 117.83(17) . . ?
C26 C21 P2 124.06(16) . . ?
C26 C21 C22 118.02(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.3(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
P1 B1 P2 117.43(11) . . ?
N1 B1 P1 119.12(15) . . ?
N1 B1 P2 123.40(15) . . ?
C27 P3 C31 110.83(10) . . ?
C27 P3 B2 106.09(9) . . ?
C31 P3 B2 103.69(9) . . ?
C35 P4 B2 109.84(9) . . ?
C41 P4 C35 100.04(9) . . ?
C41 P4 B2 104.89(10) . . ?
C50 N2 C47 110.80(15) . . ?
B2 N2 C47 127.63(16) . . ?
B2 N2 C50 121.54(16) . . ?
C28 C27 P3 108.40(15) . . ?
C29 C27 P3 104.97(15) . . ?
C29 C27 C28 107.76(19) . . ?
C30 C27 P3 118.32(15) . . ?
C30 C27 C28 108.97(19) . . ?
C30 C27 C29 107.94(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P3 107.55(16) . . ?
C33 C31 P3 105.91(15) . . ?
C33 C31 C32 107.55(18) . . ?
C34 C31 P3 117.96(16) . . ?
C34 C31 C32 108.20(18) . . ?
C34 C31 C33 109.24(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P4 117.80(15) . . ?
C36 C35 C40 117.79(18) . . ?
C40 C35 P4 124.28(15) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 P4 117.08(17) . . ?
C46 C41 P4 124.88(16) . . ?
C46 C41 C42 118.0(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
N2 C47 H47 105.7 . . ?
N2 C47 C48 113.87(17) . . ?
N2 C47 C49 112.73(17) . . ?
C48 C47 H47 105.7 . . ?
C48 C47 C49 112.33(18) . . ?
C49 C47 H47 105.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50 106.6 . . ?
N2 C50 C51 111.71(16) . . ?
N2 C50 C52 113.21(17) . . ?
C51 C50 H50 106.6 . . ?
C51 C50 C52 111.55(17) . . ?
C52 C50 H50 106.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P3 B2 P4 117.15(11) . . ?
N2 B2 P3 119.53(15) . . ?
N2 B2 P4 123.28(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1897034'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 B N P2'
_chemical_formula_sum            'C30 H34 B N P2'
_chemical_formula_weight         481.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7043(6)
_cell_length_b                   10.3260(8)
_cell_length_c                   14.6037(11)
_cell_angle_alpha                106.292(6)
_cell_angle_beta                 95.312(6)
_cell_angle_gamma                106.653(6)
_cell_volume                     1321.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12769
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4016
_reflns_number_total             7019
_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.'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area LANA 1.71.6.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fmap
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 0.42420(8) 0.39768(9) 0.85371(6) 0.0201(2) Uani 1 1 d . . . . .
P2 P 0.12770(9) 0.28185(9) 0.65994(6) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.1284(3) 0.2458(3) 0.8522(2) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.1855(4) 0.2667(4) 0.9554(2) 0.0278(7) Uani 1 1 d . . . . .
H1 H 0.290942 0.326972 0.969761 0.033 Uiso 1 1 calc R . . . .
C2 C 0.1091(4) 0.3501(5) 1.0259(3) 0.0390(9) Uani 1 1 d . . . . .
H2A H 0.121653 0.442795 1.016498 0.058 Uiso 1 1 calc GR . . . .
H2B H 0.152547 0.364913 1.092896 0.058 Uiso 1 1 calc GR . . . .
H2C H 0.004529 0.295751 1.013321 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.1817(4) 0.1276(5) 0.9726(3) 0.0415(10) Uani 1 1 d . . . . .
H3A H 0.080533 0.062469 0.955418 0.062 Uiso 1 1 calc GR . . . .
H3B H 0.220137 0.146627 1.041238 0.062 Uiso 1 1 calc GR . . . .
H3C H 0.242026 0.083720 0.932271 0.062 Uiso 1 1 calc GR . . . .
C4 C -0.0323(3) 0.1609(4) 0.8226(3) 0.0246(7) Uani 1 1 d . . . . .
H4 H -0.062782 0.138586 0.881519 0.030 Uiso 1 1 calc R . . . .
C5 C -0.1266(3) 0.2459(4) 0.7967(3) 0.0282(7) Uani 1 1 d . . . . .
H5A H -0.104239 0.336071 0.849600 0.042 Uiso 1 1 calc GR . . . .
H5B H -0.230332 0.190285 0.787284 0.042 Uiso 1 1 calc GR . . . .
H5C H -0.105740 0.265739 0.736762 0.042 Uiso 1 1 calc GR . . . .
C6 C -0.0620(4) 0.0168(4) 0.7450(3) 0.0325(8) Uani 1 1 d . . . . .
H6A H -0.033668 0.032032 0.685147 0.049 Uiso 1 1 calc GR . . . .
H6B H -0.166483 -0.038001 0.732069 0.049 Uiso 1 1 calc GR . . . .
H6C H -0.004785 -0.036117 0.767884 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.4854(3) 0.2474(3) 0.8611(2) 0.0203(6) Uani 1 1 d . . . . .
C8 C 0.5751(3) 0.2636(4) 0.9470(2) 0.0252(7) Uani 1 1 d . . . . .
H8 H 0.607335 0.352741 0.997644 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6179(4) 0.1508(4) 0.9593(3) 0.0288(7) Uani 1 1 d . . . . .
H9 H 0.678875 0.162998 1.017956 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5708(4) 0.0203(4) 0.8852(3) 0.0295(8) Uani 1 1 d . . . . .
H10 H 0.598608 -0.057261 0.893704 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4837(4) 0.0027(4) 0.7991(3) 0.0282(7) Uani 1 1 d . . . . .
H11 H 0.453417 -0.086182 0.748307 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4404(3) 0.1153(3) 0.7869(2) 0.0234(7) Uani 1 1 d . . . . .
H12 H 0.379992 0.102493 0.727916 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5345(3) 0.4715(3) 0.7741(2) 0.0210(6) Uani 1 1 d . . . . .
C14 C 0.6378(3) 0.4184(4) 0.7315(2) 0.0245(7) Uani 1 1 d . . . . .
H14 H 0.643434 0.329503 0.734971 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7325(4) 0.4919(4) 0.6844(3) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.802655 0.453684 0.656405 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7257(4) 0.6209(4) 0.6778(3) 0.0308(8) Uani 1 1 d . . . . .
H16 H 0.790402 0.671367 0.645038 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6228(4) 0.6760(4) 0.7196(3) 0.0287(7) Uani 1 1 d . . . . .
H17 H 0.616158 0.763821 0.714453 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5304(3) 0.6039(4) 0.7686(3) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.463117 0.644321 0.798899 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2472(3) 0.2180(4) 0.5808(2) 0.0227(7) Uani 1 1 d . . . . .
C20 C 0.2082(4) 0.0695(4) 0.5426(3) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.125953 0.011292 0.559392 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2870(4) 0.0051(5) 0.4804(3) 0.0362(9) Uani 1 1 d . . . . .
H21 H 0.260344 -0.096034 0.456709 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4033(4) 0.0880(5) 0.4534(3) 0.0386(9) Uani 1 1 d . . . . .
H22 H 0.456690 0.044334 0.410259 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4434(4) 0.2371(5) 0.4894(3) 0.0348(9) Uani 1 1 d . . . . .
H23 H 0.523597 0.294864 0.470559 0.042 Uiso 1 1 calc R . . . .
C24 C 0.3654(3) 0.3000(4) 0.5526(3) 0.0273(7) Uani 1 1 d . . . . .
H24 H 0.393336 0.401110 0.577147 0.033 Uiso 1 1 calc R . . . .
C25 C 0.1569(3) 0.4678(4) 0.6682(3) 0.0232(7) Uani 1 1 d . . . . .
C26 C 0.1440(4) 0.5648(4) 0.7538(3) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.137070 0.537835 0.810714 0.033 Uiso 1 1 calc R . . . .
C27 C 0.1412(4) 0.6992(4) 0.7562(3) 0.0331(8) Uani 1 1 d . . . . .
H27 H 0.132514 0.763298 0.814617 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1511(4) 0.7411(4) 0.6734(3) 0.0341(8) Uani 1 1 d . . . . .
H28 H 0.150187 0.833536 0.675269 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1623(4) 0.6459(4) 0.5888(3) 0.0345(8) Uani 1 1 d . . . . .
H29 H 0.169092 0.673095 0.531949 0.041 Uiso 1 1 calc R . . . .
C30 C 0.1638(4) 0.5107(4) 0.5860(3) 0.0298(8) Uani 1 1 d . . . . .
H30 H 0.169702 0.446234 0.526832 0.036 Uiso 1 1 calc R . . . .
B1 B 0.2166(4) 0.2980(4) 0.7917(3) 0.0215(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.839(3) . ?
P1 C13 1.827(3) . ?
P1 B1 1.972(4) . ?
P2 C19 1.836(3) . ?
P2 C25 1.826(3) . ?
P2 B1 1.977(4) . ?
N1 C1 1.489(4) . ?
N1 C4 1.505(4) . ?
N1 B1 1.395(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.537(5) . ?
C1 C3 1.517(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.527(4) . ?
C4 C6 1.526(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.398(4) . ?
C7 C12 1.402(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C18 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(5) . ?
C19 C24 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(5) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 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
C7 P1 B1 101.31(14) . . ?
C13 P1 C7 103.81(14) . . ?
C13 P1 B1 112.91(15) . . ?
C19 P2 B1 104.84(14) . . ?
C25 P2 C19 107.35(15) . . ?
C25 P2 B1 102.71(15) . . ?
C1 N1 C4 111.8(2) . . ?
B1 N1 C1 122.8(3) . . ?
B1 N1 C4 125.3(3) . . ?
N1 C1 H1 106.6 . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 C3 112.5(3) . . ?
C2 C1 H1 106.6 . . ?
C3 C1 H1 106.6 . . ?
C3 C1 C2 112.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 105.8 . . ?
N1 C4 C5 113.2(3) . . ?
N1 C4 C6 112.3(3) . . ?
C5 C4 H4 105.8 . . ?
C6 C4 H4 105.8 . . ?
C6 C4 C5 113.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 118.2(2) . . ?
C8 C7 C12 118.5(3) . . ?
C12 C7 P1 123.2(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 124.9(2) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 P1 116.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P2 114.8(2) . . ?
C24 C19 P2 127.4(3) . . ?
C24 C19 C20 117.8(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 P2 120.1(3) . . ?
C30 C25 P2 121.1(3) . . ?
C30 C25 C26 117.6(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
P1 B1 P2 125.64(19) . . ?
N1 B1 P1 114.2(2) . . ?
N1 B1 P2 120.0(2) . . ?

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
P1 C7 C8 C9 176.1(3) . . . . ?
P1 C7 C12 C11 -176.2(2) . . . . ?
P1 C13 C14 C15 -170.0(3) . . . . ?
P1 C13 C18 C17 172.3(3) . . . . ?
P2 C19 C20 C21 179.1(3) . . . . ?
P2 C19 C24 C23 -177.6(3) . . . . ?
P2 C25 C26 C27 -169.1(3) . . . . ?
P2 C25 C30 C29 169.5(3) . . . . ?
C1 N1 C4 C5 115.6(3) . . . . ?
C1 N1 C4 C6 -114.8(3) . . . . ?
C1 N1 B1 P1 1.4(4) . . . . ?
C1 N1 B1 P2 -174.0(2) . . . . ?
C4 N1 C1 C2 -61.4(4) . . . . ?
C4 N1 C1 C3 65.8(3) . . . . ?
C4 N1 B1 P1 -177.5(2) . . . . ?
C4 N1 B1 P2 7.2(4) . . . . ?
C7 P1 C13 C14 0.4(3) . . . . ?
C7 P1 C13 C18 -169.0(2) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
C12 C7 C8 C9 -0.6(5) . . . . ?
C13 P1 C7 C8 105.8(3) . . . . ?
C13 P1 C7 C12 -77.6(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 2.1(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C13 -2.3(5) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C19 P2 C25 C26 -148.1(3) . . . . ?
C19 P2 C25 C30 44.5(3) . . . . ?
C19 C20 C21 C22 -1.9(5) . . . . ?
C20 C19 C24 C23 -0.7(5) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C19 -0.4(5) . . . . ?
C24 C19 C20 C21 1.8(5) . . . . ?
C25 P2 C19 C20 -161.3(2) . . . . ?
C25 P2 C19 C24 15.8(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 -1.2(6) . . . . ?
C30 C25 C26 C27 -1.2(5) . . . . ?
B1 P1 C7 C8 -136.9(2) . . . . ?
B1 P1 C7 C12 39.7(3) . . . . ?
B1 P1 C13 C14 -108.4(3) . . . . ?
B1 P1 C13 C18 82.1(3) . . . . ?
B1 P2 C19 C20 90.0(3) . . . . ?
B1 P2 C19 C24 -93.0(3) . . . . ?
B1 P2 C25 C26 -37.9(3) . . . . ?
B1 P2 C25 C30 154.7(3) . . . . ?
B1 N1 C1 C2 119.6(3) . . . . ?
B1 N1 C1 C3 -113.2(3) . . . . ?
B1 N1 C4 C5 -65.4(4) . . . . ?
B1 N1 C4 C6 64.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1897037'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H33 B P2'
_chemical_formula_sum            'C26 H33 B P2'
_chemical_formula_weight         418.27
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.9465(3)
_cell_length_b                   19.4060(3)
_cell_length_c                   11.5916(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.036(2)
_cell_angle_gamma                90
_cell_volume                     2424.70(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5622
_reflns_number_total             6525
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.8024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35989(2) 0.72555(2) 0.25550(2) 0.01552(7) Uani 1 1 d . . . . .
P2 P 0.63382(2) 0.77987(2) 0.38320(2) 0.01608(7) Uani 1 1 d . . . . .
C1 C 0.57418(9) 0.63202(5) 0.32577(9) 0.0179(2) Uani 1 1 d . . . . .
C2 C 0.59555(10) 0.59473(6) 0.43112(10) 0.0221(2) Uani 1 1 d . . . . .
H2 H 0.579552 0.615950 0.500824 0.027 Uiso 1 1 calc R . . . .
C3 C 0.63961(12) 0.52745(6) 0.43569(12) 0.0293(3) Uani 1 1 d . . . . .
H3 H 0.653636 0.503272 0.508057 0.035 Uiso 1 1 calc R . . . .
C4 C 0.66314(13) 0.49554(6) 0.33472(13) 0.0329(3) Uani 1 1 d . . . . .
H4 H 0.693804 0.449664 0.337709 0.039 Uiso 1 1 calc R . . . .
C5 C 0.64154(12) 0.53116(6) 0.22933(12) 0.0291(3) Uani 1 1 d . . . . .
H5 H 0.656794 0.509405 0.159809 0.035 Uiso 1 1 calc R . . . .
C6 C 0.59770(10) 0.59849(6) 0.22495(10) 0.0221(2) Uani 1 1 d . . . . .
H6 H 0.583416 0.622217 0.152151 0.026 Uiso 1 1 calc R . . . .
C7 C 0.24989(10) 0.65619(5) 0.28791(9) 0.0179(2) Uani 1 1 d . . . . .
C8 C 0.28107(11) 0.58859(6) 0.23075(11) 0.0249(2) Uani 1 1 d . . . . .
H8A H 0.284833 0.596834 0.148030 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.216752 0.554297 0.236731 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.361530 0.571474 0.270975 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.25377(11) 0.64588(6) 0.41941(10) 0.0239(2) Uani 1 1 d . . . . .
H9A H 0.337796 0.632562 0.456583 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.195256 0.609509 0.431687 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.230730 0.688967 0.454163 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.11917(10) 0.67883(6) 0.23042(10) 0.0237(2) Uani 1 1 d . . . . .
H10A H 0.097425 0.721610 0.266956 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.059437 0.642761 0.241017 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.117109 0.686573 0.146563 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.30360(10) 0.80315(5) 0.31879(10) 0.0182(2) Uani 1 1 d . . . . .
C12 C 0.32930(10) 0.81881(6) 0.43788(10) 0.0222(2) Uani 1 1 d . . . . .
H12 H 0.382164 0.789553 0.490187 0.027 Uiso 1 1 calc R . . . .
C13 C 0.27783(12) 0.87721(6) 0.48071(12) 0.0284(3) Uani 1 1 d . . . . .
H13 H 0.296204 0.887701 0.561946 0.034 Uiso 1 1 calc R . . . .
C14 C 0.20012(13) 0.91994(6) 0.40535(13) 0.0336(3) Uani 1 1 d . . . . .
H14 H 0.164758 0.959472 0.434958 0.040 Uiso 1 1 calc R . . . .
C15 C 0.17397(13) 0.90508(6) 0.28703(13) 0.0335(3) Uani 1 1 d . . . . .
H15 H 0.120705 0.934412 0.235244 0.040 Uiso 1 1 calc R . . . .
C16 C 0.22572(11) 0.84710(6) 0.24377(11) 0.0254(2) Uani 1 1 d . . . . .
H16 H 0.207885 0.837302 0.162269 0.031 Uiso 1 1 calc R . . . .
C17 C 0.79624(10) 0.76837(6) 0.35153(9) 0.0187(2) Uani 1 1 d . . . . .
C18 C 0.79970(11) 0.76459(7) 0.22055(10) 0.0259(2) Uani 1 1 d . . . . .
H18A H 0.749544 0.725484 0.186088 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.885590 0.758503 0.208908 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.766179 0.807346 0.182608 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.87224(11) 0.83035(6) 0.40550(11) 0.0267(2) Uani 1 1 d . . . . .
H19A H 0.835246 0.872908 0.369615 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.957629 0.826230 0.391357 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.872439 0.831547 0.490057 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.85171(10) 0.70273(6) 0.41330(10) 0.0235(2) Uani 1 1 d . . . . .
H20A H 0.839167 0.703153 0.494966 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.940722 0.700831 0.411045 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.810666 0.662264 0.373348 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.58000(9) 0.85986(5) 0.30680(9) 0.01726(19) Uani 1 1 d . . . . .
C22 C 0.57733(11) 0.92012(6) 0.37251(10) 0.0225(2) Uani 1 1 d . . . . .
H22 H 0.602431 0.918708 0.455169 0.027 Uiso 1 1 calc R . . . .
C23 C 0.53822(12) 0.98217(6) 0.31789(12) 0.0285(3) Uani 1 1 d . . . . .
H23 H 0.536777 1.022825 0.363274 0.034 Uiso 1 1 calc R . . . .
C24 C 0.50148(12) 0.98461(6) 0.19764(12) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.475478 1.027048 0.160418 0.034 Uiso 1 1 calc R . . . .
C25 C 0.50253(11) 0.92511(6) 0.13116(11) 0.0248(2) Uani 1 1 d . . . . .
H25 H 0.476537 0.926739 0.048614 0.030 Uiso 1 1 calc R . . . .
C26 C 0.54160(10) 0.86330(6) 0.18554(10) 0.0201(2) Uani 1 1 d . . . . .
H26 H 0.542255 0.822767 0.139680 0.024 Uiso 1 1 calc R . . . .
B1 B 0.52580(11) 0.70822(6) 0.32220(10) 0.0163(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.8869(11) . ?
P1 C11 1.8285(11) . ?
P1 B1 1.8762(12) . ?
P2 C17 1.8903(11) . ?
P2 C21 1.8328(11) . ?
P2 B1 1.8815(12) . ?
C1 C2 1.4036(15) . ?
C1 C6 1.4001(15) . ?
C1 B1 1.5688(15) . ?
C2 C3 1.3897(16) . ?
C3 C4 1.3873(19) . ?
C4 C5 1.3875(19) . ?
C5 C6 1.3899(16) . ?
C7 C8 1.5347(15) . ?
C7 C9 1.5306(15) . ?
C7 C10 1.5337(15) . ?
C11 C12 1.3935(15) . ?
C11 C16 1.3971(15) . ?
C12 C13 1.3950(16) . ?
C13 C14 1.384(2) . ?
C14 C15 1.382(2) . ?
C15 C16 1.3918(17) . ?
C17 C18 1.5270(15) . ?
C17 C19 1.5326(16) . ?
C17 C20 1.5337(15) . ?
C21 C22 1.3986(15) . ?
C21 C26 1.3968(15) . ?
C22 C23 1.3927(16) . ?
C23 C24 1.3825(19) . ?
C24 C25 1.3895(17) . ?
C25 C26 1.3875(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C7 103.67(5) . . ?
C11 P1 B1 110.61(5) . . ?
B1 P1 C7 113.30(5) . . ?
C21 P2 C17 103.90(5) . . ?
C21 P2 B1 108.44(5) . . ?
B1 P2 C17 112.99(5) . . ?
C2 C1 B1 120.88(10) . . ?
C6 C1 C2 117.36(10) . . ?
C6 C1 B1 121.76(10) . . ?
C3 C2 C1 121.45(11) . . ?
C4 C3 C2 120.09(12) . . ?
C3 C4 C5 119.49(11) . . ?
C4 C5 C6 120.35(12) . . ?
C5 C6 C1 121.26(11) . . ?
C8 C7 P1 109.03(7) . . ?
C9 C7 P1 112.56(7) . . ?
C9 C7 C8 110.40(9) . . ?
C9 C7 C10 109.39(9) . . ?
C10 C7 P1 106.78(7) . . ?
C10 C7 C8 108.55(9) . . ?
C12 C11 P1 123.58(8) . . ?
C12 C11 C16 118.65(10) . . ?
C16 C11 P1 117.70(9) . . ?
C11 C12 C13 120.36(11) . . ?
C14 C13 C12 120.27(12) . . ?
C15 C14 C13 119.98(11) . . ?
C14 C15 C16 119.96(12) . . ?
C15 C16 C11 120.78(12) . . ?
C18 C17 P2 112.70(7) . . ?
C18 C17 C19 109.75(9) . . ?
C18 C17 C20 110.36(9) . . ?
C19 C17 P2 106.86(7) . . ?
C19 C17 C20 108.58(9) . . ?
C20 C17 P2 108.46(7) . . ?
C22 C21 P2 118.71(8) . . ?
C26 C21 P2 122.80(8) . . ?
C26 C21 C22 118.49(10) . . ?
C23 C22 C21 120.61(11) . . ?
C24 C23 C22 120.03(11) . . ?
C23 C24 C25 120.10(11) . . ?
C26 C25 C24 119.88(11) . . ?
C25 C26 C21 120.89(10) . . ?
P1 B1 P2 121.48(6) . . ?
C1 B1 P1 118.55(8) . . ?
C1 B1 P2 119.97(8) . . ?

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
P1 C11 C12 C13 -176.66(9) . . . . ?
P1 C11 C16 C15 176.45(10) . . . . ?
P2 C21 C22 C23 179.39(9) . . . . ?
P2 C21 C26 C25 -179.44(8) . . . . ?
C1 C2 C3 C4 -0.20(19) . . . . ?
C2 C1 C6 C5 -0.57(16) . . . . ?
C2 C1 B1 P1 -106.04(11) . . . . ?
C2 C1 B1 P2 74.32(12) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C1 -0.05(19) . . . . ?
C6 C1 C2 C3 0.69(16) . . . . ?
C6 C1 B1 P1 73.94(12) . . . . ?
C6 C1 B1 P2 -105.70(11) . . . . ?
C7 P1 C11 C12 79.56(10) . . . . ?
C7 P1 C11 C16 -97.23(9) . . . . ?
C7 P1 B1 P2 -143.15(6) . . . . ?
C7 P1 B1 C1 37.22(10) . . . . ?
C11 P1 C7 C8 175.75(8) . . . . ?
C11 P1 C7 C9 -61.39(9) . . . . ?
C11 P1 C7 C10 58.66(8) . . . . ?
C11 P1 B1 P2 -27.25(8) . . . . ?
C11 P1 B1 C1 153.12(8) . . . . ?
C11 C12 C13 C14 0.39(17) . . . . ?
C12 C11 C16 C15 -0.50(17) . . . . ?
C12 C13 C14 C15 -0.47(19) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C11 0.43(19) . . . . ?
C16 C11 C12 C13 0.10(16) . . . . ?
C17 P2 C21 C22 -103.50(9) . . . . ?
C17 P2 C21 C26 76.41(10) . . . . ?
C17 P2 B1 P1 -141.32(6) . . . . ?
C17 P2 B1 C1 38.30(10) . . . . ?
C21 P2 C17 C18 -58.28(9) . . . . ?
C21 P2 C17 C19 62.35(8) . . . . ?
C21 P2 C17 C20 179.23(8) . . . . ?
C21 P2 B1 P1 -26.71(8) . . . . ?
C21 P2 B1 C1 152.91(8) . . . . ?
C21 C22 C23 C24 0.04(18) . . . . ?
C22 C21 C26 C25 0.47(16) . . . . ?
C22 C23 C24 C25 0.53(19) . . . . ?
C23 C24 C25 C26 -0.59(18) . . . . ?
C24 C25 C26 C21 0.08(17) . . . . ?
C26 C21 C22 C23 -0.53(16) . . . . ?
B1 P1 C7 C8 -64.31(9) . . . . ?
B1 P1 C7 C9 58.55(9) . . . . ?
B1 P1 C7 C10 178.60(7) . . . . ?
B1 P1 C11 C12 -42.20(11) . . . . ?
B1 P1 C11 C16 141.01(9) . . . . ?
B1 P2 C17 C18 59.03(9) . . . . ?
B1 P2 C17 C19 179.66(7) . . . . ?
B1 P2 C17 C20 -63.46(9) . . . . ?
B1 P2 C21 C22 136.07(9) . . . . ?
B1 P2 C21 C26 -44.02(10) . . . . ?
B1 C1 C2 C3 -179.33(11) . . . . ?
B1 C1 C6 C5 179.45(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ao4
_database_code_depnum_ccdc_archive 'CCDC 1897039'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 B N P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C33 H42 B Cl2 N P2 Pt'
_chemical_formula_weight         791.41
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.1890(3)
_cell_length_b                   18.9811(5)
_cell_length_c                   19.7394(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.494(3)
_cell_angle_gamma                90
_cell_volume                     3436.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74648
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_correction_T_min  0.3823
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.262
_diffrn_reflns_theta_min         2.621
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8516
_reflns_number_total             9268
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+8.7744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.71143(2) 0.65591(2) 0.72760(2) 0.01480(4) Uani 1 1 d . . . . .
P1 P 0.54096(7) 0.71117(3) 0.78850(3) 0.01477(12) Uani 1 1 d . . . . .
P2 P 0.51642(7) 0.66423(3) 0.65069(3) 0.01354(12) Uani 1 1 d . . . . .
N1 N 0.3074(2) 0.78042(12) 0.68670(11) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.8484(3) 0.60043(17) 0.66600(16) 0.0262(6) Uani 1 1 d . . . . .
H1A H 0.950155 0.608180 0.682049 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.833416 0.617031 0.619087 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.825876 0.550029 0.667960 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.8837(4) 0.65848(18) 0.80104(18) 0.0303(7) Uani 1 1 d . . . . .
H2A H 0.942558 0.615702 0.797721 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.845221 0.661056 0.846197 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.944505 0.699907 0.793796 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.4483(3) 0.64929(13) 0.84166(14) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.3119(3) 0.62098(14) 0.82320(14) 0.0198(5) Uani 1 1 d . . . . .
H4 H 0.260161 0.636563 0.782834 0.024 Uiso 1 1 calc R . . . .
C5 C 0.2506(3) 0.56984(15) 0.86360(16) 0.0254(6) Uani 1 1 d . . . . .
H5 H 0.157983 0.550328 0.850335 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3245(4) 0.54759(16) 0.92283(17) 0.0285(6) Uani 1 1 d . . . . .
H6 H 0.282228 0.513156 0.950529 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4600(4) 0.57552(16) 0.94177(16) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.510183 0.560604 0.982788 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5230(3) 0.62522(15) 0.90110(15) 0.0240(6) Uani 1 1 d . . . . .
H8 H 0.617410 0.643024 0.913692 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5921(3) 0.78496(13) 0.84435(13) 0.0173(5) Uani 1 1 d . . . . .
C10 C 0.5298(3) 0.79886(15) 0.90575(14) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.456663 0.768481 0.921236 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5749(4) 0.85738(16) 0.94435(16) 0.0254(6) Uani 1 1 d . . . . .
H11 H 0.532841 0.866420 0.986269 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6806(4) 0.90240(15) 0.92203(17) 0.0286(6) Uani 1 1 d . . . . .
H12 H 0.709255 0.942708 0.948072 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7442(4) 0.88854(16) 0.86177(17) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.817150 0.919185 0.846547 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7014(3) 0.82958(15) 0.82324(15) 0.0220(5) Uani 1 1 d . . . . .
H14 H 0.746977 0.819734 0.782365 0.026 Uiso 1 1 calc R . . . .
C15 C 0.4086(3) 0.58748(13) 0.62406(13) 0.0153(4) Uani 1 1 d . . . . .
C16 C 0.4809(3) 0.53119(14) 0.59606(15) 0.0212(5) Uani 1 1 d . . . . .
H16 H 0.583294 0.533753 0.592270 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4060(3) 0.47142(15) 0.57358(15) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.456994 0.433688 0.554068 0.029 Uiso 1 1 calc R . . . .
C18 C 0.2574(3) 0.46667(15) 0.57953(15) 0.0231(5) Uani 1 1 d . . . . .
H18 H 0.206055 0.425608 0.564327 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1831(3) 0.52198(15) 0.60776(15) 0.0235(5) Uani 1 1 d . . . . .
H19 H 0.080864 0.518775 0.611892 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2584(3) 0.58232(14) 0.63011(14) 0.0196(5) Uani 1 1 d . . . . .
H20 H 0.207252 0.620040 0.649524 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5544(3) 0.70682(13) 0.57090(13) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.6695(3) 0.75489(16) 0.57181(15) 0.0236(6) Uani 1 1 d . . . . .
H22 H 0.727025 0.762842 0.612724 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7004(4) 0.79116(18) 0.51327(17) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.777907 0.824361 0.514356 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6183(4) 0.77883(17) 0.45348(16) 0.0305(7) Uani 1 1 d . . . . .
H24 H 0.639440 0.803591 0.413425 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5053(4) 0.73051(17) 0.45177(15) 0.0279(6) Uani 1 1 d . . . . .
H25 H 0.449675 0.721846 0.410457 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4731(3) 0.69468(14) 0.51037(14) 0.0208(5) Uani 1 1 d . . . . .
H26 H 0.395139 0.661735 0.509041 0.025 Uiso 1 1 calc R . . . .
C27 C 0.2372(3) 0.77766(15) 0.61656(14) 0.0220(5) Uani 1 1 d . . . . .
H27 H 0.276166 0.734870 0.594307 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2789(4) 0.84086(17) 0.57422(17) 0.0337(8) Uani 1 1 d . . . . .
H28A H 0.238674 0.883889 0.593182 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.239414 0.834727 0.527341 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.385319 0.844605 0.574914 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.0714(3) 0.76813(19) 0.61713(18) 0.0335(7) Uani 1 1 d . . . . .
H29A H 0.049404 0.731242 0.649714 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.032245 0.754521 0.571715 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.026627 0.812530 0.630330 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.2550(3) 0.84027(14) 0.72773(15) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.171250 0.862137 0.700644 0.025 Uiso 1 1 calc R . . . .
C31 C 0.1963(3) 0.81449(17) 0.79349(16) 0.0267(6) Uani 1 1 d . . . . .
H31A H 0.117766 0.780450 0.783332 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.158253 0.854543 0.818286 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.274852 0.791821 0.821341 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.3711(4) 0.89753(15) 0.73892(17) 0.0268(6) Uani 1 1 d . . . . .
H32A H 0.449752 0.880157 0.770283 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.327137 0.939472 0.758217 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.410651 0.909660 0.695431 0.040 Uiso 1 1 calc GR . . . .
B1 B 0.4105(3) 0.73093(15) 0.70688(14) 0.0144(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6969(4) 0.9564(2) 0.61239(13) 0.204(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9426(2) 0.95413(12) 0.71503(13) 0.1365(11) Uani 1 1 d . . . . .
C33 C 0.7710(6) 0.9874(2) 0.6891(2) 0.0541(11) Uani 1 1 d . . . . .
H33A H 0.702838 0.976322 0.724545 0.065 Uiso 1 1 calc R . . . .
H33B H 0.778255 1.039382 0.686283 0.065 Uiso 1 1 calc R . . . .


_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
Pt1 P1 2.2867(7) . ?
Pt1 P2 2.2823(7) . ?
Pt1 C1 2.087(3) . ?
Pt1 C2 2.081(3) . ?
P1 C3 1.820(3) . ?
P1 C9 1.826(3) . ?
P1 B1 1.984(3) . ?
P2 C15 1.821(3) . ?
P2 C21 1.823(3) . ?
P2 B1 1.978(3) . ?
N1 C27 1.493(3) . ?
N1 C30 1.492(3) . ?
N1 B1 1.376(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.392(4) . ?
C3 C8 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C14 1.397(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 C20 1.396(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C26 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.524(4) . ?
C27 C29 1.535(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.517(4) . ?
C30 C32 1.529(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 C33 1.725(5) . ?
Cl2 C33 1.746(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 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
P2 Pt1 P1 77.45(2) . . ?
C1 Pt1 P1 173.86(9) . . ?
C1 Pt1 P2 97.14(9) . . ?
C2 Pt1 P1 98.01(10) . . ?
C2 Pt1 P2 174.19(10) . . ?
C2 Pt1 C1 87.57(13) . . ?
C3 P1 Pt1 111.49(9) . . ?
C3 P1 C9 105.01(12) . . ?
C3 P1 B1 108.03(13) . . ?
C9 P1 Pt1 120.66(9) . . ?
C9 P1 B1 117.76(12) . . ?
B1 P1 Pt1 93.38(9) . . ?
C15 P2 Pt1 121.86(8) . . ?
C15 P2 C21 103.56(12) . . ?
C15 P2 B1 113.36(12) . . ?
C21 P2 Pt1 114.94(9) . . ?
C21 P2 B1 109.11(12) . . ?
B1 P2 Pt1 93.70(8) . . ?
C30 N1 C27 113.2(2) . . ?
B1 N1 C27 119.7(2) . . ?
B1 N1 C30 127.0(2) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 122.9(2) . . ?
C4 C3 C8 118.8(3) . . ?
C8 C3 P1 118.1(2) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 P1 124.4(2) . . ?
C14 C9 P1 116.6(2) . . ?
C14 C9 C10 119.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P2 117.7(2) . . ?
C16 C15 C20 118.6(2) . . ?
C20 C15 P2 123.7(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P2 117.6(2) . . ?
C26 C21 P2 123.3(2) . . ?
C26 C21 C22 119.1(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.3(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C27 H27 106.8 . . ?
N1 C27 C28 111.8(2) . . ?
N1 C27 C29 111.8(2) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C29 112.3(3) . . ?
C29 C27 H27 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30 106.8 . . ?
N1 C30 C31 111.3(2) . . ?
N1 C30 C32 112.0(2) . . ?
C31 C30 H30 106.8 . . ?
C31 C30 C32 112.8(3) . . ?
C32 C30 H30 106.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 B1 P1 92.35(12) . . ?
N1 B1 P1 137.3(2) . . ?
N1 B1 P2 128.9(2) . . ?
Cl1 C33 Cl2 115.8(3) . . ?
Cl1 C33 H33A 108.3 . . ?
Cl1 C33 H33B 108.3 . . ?
Cl2 C33 H33A 108.3 . . ?
Cl2 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?

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
Pt1 P1 C3 C4 -98.9(2) . . . . ?
Pt1 P1 C3 C8 76.0(2) . . . . ?
Pt1 P1 C9 C10 -145.5(2) . . . . ?
Pt1 P1 C9 C14 34.3(2) . . . . ?
Pt1 P2 C15 C16 -57.1(2) . . . . ?
Pt1 P2 C15 C20 123.1(2) . . . . ?
Pt1 P2 C21 C22 -26.0(2) . . . . ?
Pt1 P2 C21 C26 155.2(2) . . . . ?
P1 C3 C4 C5 175.3(2) . . . . ?
P1 C3 C8 C7 -177.0(2) . . . . ?
P1 C9 C10 C11 -179.0(2) . . . . ?
P1 C9 C14 C13 178.0(2) . . . . ?
P2 C15 C16 C17 -178.9(2) . . . . ?
P2 C15 C20 C19 179.2(2) . . . . ?
P2 C21 C22 C23 -177.5(3) . . . . ?
P2 C21 C26 C25 178.1(2) . . . . ?
C3 P1 C9 C10 -18.6(3) . . . . ?
C3 P1 C9 C14 161.1(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C3 C8 C7 -1.8(4) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C3 2.0(5) . . . . ?
C8 C3 C4 C5 0.4(4) . . . . ?
C9 P1 C3 C4 128.8(2) . . . . ?
C9 P1 C3 C8 -56.3(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C9 C14 C13 -2.2(4) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C14 C9 C10 C11 1.2(4) . . . . ?
C15 P2 C21 C22 -161.3(2) . . . . ?
C15 P2 C21 C26 19.9(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C21 P2 C15 C16 74.3(2) . . . . ?
C21 P2 C15 C20 -105.6(2) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
C27 N1 C30 C31 124.3(3) . . . . ?
C27 N1 C30 C32 -108.5(3) . . . . ?
C27 N1 B1 P1 176.9(2) . . . . ?
C27 N1 B1 P2 14.3(4) . . . . ?
C30 N1 C27 C28 65.9(3) . . . . ?
C30 N1 C27 C29 -61.0(3) . . . . ?
C30 N1 B1 P1 -2.4(5) . . . . ?
C30 N1 B1 P2 -164.9(2) . . . . ?
B1 P1 C3 C4 2.3(3) . . . . ?
B1 P1 C3 C8 177.3(2) . . . . ?
B1 P1 C9 C10 101.6(2) . . . . ?
B1 P1 C9 C14 -78.6(2) . . . . ?
B1 P2 C15 C16 -167.6(2) . . . . ?
B1 P2 C15 C20 12.5(3) . . . . ?
B1 P2 C21 C22 77.7(2) . . . . ?
B1 P2 C21 C26 -101.1(2) . . . . ?
B1 N1 C27 C28 -113.4(3) . . . . ?
B1 N1 C27 C29 119.7(3) . . . . ?
B1 N1 C30 C31 -56.4(4) . . . . ?
B1 N1 C30 C32 70.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1897036'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H41 B P2'
_chemical_formula_sum            'C22 H41 B P2'
_chemical_formula_weight         378.30
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5349(4)
_cell_length_b                   10.8909(6)
_cell_length_c                   13.1235(7)
_cell_angle_alpha                80.516(4)
_cell_angle_beta                 80.617(4)
_cell_angle_gamma                81.687(4)
_cell_volume                     1178.38(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8642
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12393
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.163
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             6273
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62664(3) 0.25295(2) 0.18877(2) 0.01446(7) Uani 1 1 d . . . . .
P2 P 0.72223(3) 0.50830(2) 0.24768(2) 0.01575(7) Uani 1 1 d . . . . .
C1 C 0.73831(12) 0.28647(9) 0.40038(8) 0.01759(19) Uani 1 1 d . . . . .
C2 C 0.86158(14) 0.19272(10) 0.42771(9) 0.0231(2) Uani 1 1 d . . . . .
H2 H 0.932397 0.155969 0.374220 0.028 Uiso 1 1 calc R . . . .
C3 C 0.88235(16) 0.15238(11) 0.53151(10) 0.0289(3) Uani 1 1 d . . . . .
H3 H 0.968059 0.089900 0.547724 0.035 Uiso 1 1 calc R . . . .
C4 C 0.77909(16) 0.20257(12) 0.61147(10) 0.0301(3) Uani 1 1 d . . . . .
H4 H 0.792967 0.174221 0.682235 0.036 Uiso 1 1 calc R . . . .
C5 C 0.65558(15) 0.29446(12) 0.58688(9) 0.0280(2) Uani 1 1 d . . . . .
H5 H 0.584143 0.329547 0.640963 0.034 Uiso 1 1 calc R . . . .
C6 C 0.63586(13) 0.33556(11) 0.48295(9) 0.0220(2) Uani 1 1 d . . . . .
H6 H 0.550505 0.398729 0.467479 0.026 Uiso 1 1 calc R . . . .
C7 C 0.46585(13) 0.16152(10) 0.27114(9) 0.0209(2) Uani 1 1 d . . . . .
C8 C 0.40062(16) 0.08758(12) 0.20022(11) 0.0307(3) Uani 1 1 d . . . . .
H8A H 0.376039 0.143377 0.136750 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.303117 0.054065 0.237374 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.481193 0.018222 0.181385 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.50416(15) 0.07375(12) 0.37027(10) 0.0294(3) Uani 1 1 d . . . . .
H9A H 0.585463 0.004901 0.351305 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.406813 0.039537 0.406895 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.544672 0.120710 0.415951 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.33329(14) 0.26478(12) 0.30381(10) 0.0296(3) Uani 1 1 d . . . . .
H10A H 0.373419 0.315168 0.347031 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.240965 0.226318 0.343854 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.300952 0.318698 0.241394 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.80613(13) 0.14202(10) 0.13824(9) 0.0200(2) Uani 1 1 d . . . . .
C12 C 0.95307(13) 0.21269(11) 0.11793(10) 0.0267(2) Uani 1 1 d . . . . .
H12A H 0.928618 0.294746 0.076534 0.040 Uiso 1 1 calc GR . . . .
H12B H 1.042609 0.164287 0.079612 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.982131 0.224318 0.184639 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.77349(16) 0.11500(13) 0.03211(10) 0.0318(3) Uani 1 1 d . . . . .
H13A H 0.676036 0.073975 0.042520 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.864098 0.059862 0.001865 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.759641 0.194027 -0.015331 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.84224(15) 0.01698(10) 0.20720(10) 0.0275(2) Uani 1 1 d . . . . .
H14A H 0.856006 0.032418 0.276514 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.940636 -0.028946 0.175639 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.753251 -0.032779 0.213716 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.88042(12) 0.58154(10) 0.29394(8) 0.0192(2) Uani 1 1 d . . . . .
C16 C 0.97281(14) 0.48416(12) 0.36768(10) 0.0274(2) Uani 1 1 d . . . . .
H16A H 0.899869 0.456576 0.430373 0.041 Uiso 1 1 calc GR . . . .
H16B H 1.058942 0.521730 0.387536 0.041 Uiso 1 1 calc GR . . . .
H16C H 1.018661 0.411929 0.332238 0.041 Uiso 1 1 calc GR . . . .
C17 C 1.00378(14) 0.62561(13) 0.20069(10) 0.0288(3) Uani 1 1 d . . . . .
H17A H 1.053203 0.553964 0.165490 0.043 Uiso 1 1 calc GR . . . .
H17B H 1.086493 0.661882 0.225654 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.950177 0.689060 0.151563 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.80494(15) 0.69081(11) 0.35345(10) 0.0273(2) Uani 1 1 d . . . . .
H18A H 0.744920 0.754309 0.307824 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.889432 0.728220 0.375411 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.732353 0.659584 0.415073 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.64893(12) 0.59971(9) 0.12627(8) 0.01664(18) Uani 1 1 d . . . . .
C20 C 0.75486(13) 0.56531(11) 0.02617(9) 0.0229(2) Uani 1 1 d . . . . .
H20A H 0.864973 0.580287 0.027450 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.714461 0.617118 -0.034695 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.752734 0.476584 0.021917 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.63483(15) 0.74207(10) 0.12746(9) 0.0245(2) Uani 1 1 d . . . . .
H21A H 0.568874 0.762965 0.192157 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.584994 0.786698 0.067463 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.741660 0.767132 0.123514 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.47812(12) 0.57015(10) 0.12612(9) 0.0201(2) Uani 1 1 d . . . . .
H22A H 0.479697 0.479953 0.126361 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.436801 0.616439 0.063506 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.409040 0.595234 0.188416 0.030 Uiso 1 1 calc GR . . . .
B1 B 0.70889(13) 0.34029(10) 0.28468(9) 0.0155(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.8973(11) . ?
P1 C11 1.9088(10) . ?
P1 B1 1.9642(11) . ?
P2 C15 1.8883(10) . ?
P2 C19 1.8825(10) . ?
P2 B1 1.8292(11) . ?
C1 C2 1.4035(14) . ?
C1 C6 1.4041(15) . ?
C1 B1 1.5813(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3925(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3875(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3843(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3931(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.5396(16) . ?
C7 C9 1.5335(16) . ?
C7 C10 1.5367(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5293(16) . ?
C11 C13 1.5457(16) . ?
C11 C14 1.5272(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5335(16) . ?
C15 C17 1.5391(15) . ?
C15 C18 1.5368(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5363(15) . ?
C19 C21 1.5402(14) . ?
C19 C22 1.5381(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 C11 110.78(5) . . ?
C7 P1 B1 106.12(5) . . ?
C11 P1 B1 104.46(5) . . ?
C19 P2 C15 113.51(5) . . ?
B1 P2 C15 119.72(5) . . ?
B1 P2 C19 122.20(5) . . ?
C2 C1 C6 116.61(10) . . ?
C2 C1 B1 124.78(9) . . ?
C6 C1 B1 118.60(9) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.44(11) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.64(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.18(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.12(11) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.00(11) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 P1 108.34(8) . . ?
C9 C7 P1 119.55(8) . . ?
C9 C7 C8 109.24(9) . . ?
C9 C7 C10 107.82(10) . . ?
C10 C7 P1 103.30(7) . . ?
C10 C7 C8 107.98(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 107.68(7) . . ?
C12 C11 C13 107.87(10) . . ?
C13 C11 P1 106.29(7) . . ?
C14 C11 P1 116.99(8) . . ?
C14 C11 C12 109.23(9) . . ?
C14 C11 C13 108.43(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P2 110.24(7) . . ?
C16 C15 C17 106.51(9) . . ?
C16 C15 C18 107.99(9) . . ?
C17 C15 P2 110.09(7) . . ?
C18 C15 P2 111.03(7) . . ?
C18 C15 C17 110.85(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 112.37(7) . . ?
C20 C19 C21 110.01(9) . . ?
C20 C19 C22 109.18(8) . . ?
C21 C19 P2 111.48(7) . . ?
C22 C19 P2 107.63(7) . . ?
C22 C19 C21 105.92(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 B1 P1 117.91(6) . . ?
C1 B1 P1 126.48(7) . . ?
C1 B1 P2 114.76(7) . . ?

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 C2 C3 C4 1.21(18) . . . . ?
C2 C1 C6 C5 0.48(16) . . . . ?
C2 C1 B1 P1 71.63(13) . . . . ?
C2 C1 B1 P2 -119.21(10) . . . . ?
C2 C3 C4 C5 -0.64(18) . . . . ?
C3 C4 C5 C6 0.03(18) . . . . ?
C4 C5 C6 C1 0.04(18) . . . . ?
C6 C1 C2 C3 -1.10(16) . . . . ?
C6 C1 B1 P1 -108.98(10) . . . . ?
C6 C1 B1 P2 60.18(12) . . . . ?
C11 P1 C7 C8 -65.41(9) . . . . ?
C11 P1 C7 C9 60.52(10) . . . . ?
C11 P1 C7 C10 -179.77(7) . . . . ?
C15 P2 C19 C20 85.66(8) . . . . ?
C15 P2 C19 C21 -38.36(9) . . . . ?
C15 P2 C19 C22 -154.10(7) . . . . ?
C15 P2 B1 P1 -150.76(6) . . . . ?
C15 P2 B1 C1 39.09(9) . . . . ?
C19 P2 C15 C16 -161.08(8) . . . . ?
C19 P2 C15 C17 -43.86(9) . . . . ?
C19 P2 C15 C18 79.28(9) . . . . ?
C19 P2 B1 P1 3.70(8) . . . . ?
C19 P2 B1 C1 -166.45(7) . . . . ?
B1 P1 C7 C8 -178.23(8) . . . . ?
B1 P1 C7 C9 -52.29(10) . . . . ?
B1 P1 C7 C10 67.41(8) . . . . ?
B1 P2 C15 C16 -4.53(10) . . . . ?
B1 P2 C15 C17 112.69(9) . . . . ?
B1 P2 C15 C18 -124.16(8) . . . . ?
B1 P2 C19 C20 -70.24(9) . . . . ?
B1 P2 C19 C21 165.74(7) . . . . ?
B1 P2 C19 C22 50.00(9) . . . . ?
B1 C1 C2 C3 178.31(10) . . . . ?
B1 C1 C6 C5 -178.96(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1897038'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 B N P2'
_chemical_formula_sum            'C30 H46 B N P2'
_chemical_formula_weight         493.43
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.7656(3)
_cell_length_b                   18.7656(3)
_cell_length_c                   32.6336(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11491.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            75127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6177
_reflns_number_total             7771
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+29.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.70487(3) 0.61334(3) 0.27206(2) 0.02482(13) Uani 1 1 d . . . . .
P2 P 0.75270(3) 0.46440(3) 0.31977(2) 0.02194(13) Uani 1 1 d . . . . .
N1 N 0.74561(9) 0.48014(9) 0.22800(5) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.73839(12) 0.51628(13) 0.18718(6) 0.0301(4) Uani 1 1 d . . . . .
H1 H 0.753070 0.480434 0.166131 0.036 Uiso 1 1 calc R . . . .
C2 C 0.66149(14) 0.53569(16) 0.17757(8) 0.0413(6) Uani 1 1 d . . . . .
H2A H 0.631260 0.493480 0.180822 0.062 Uiso 1 1 calc GR . . . .
H2B H 0.658202 0.552987 0.149294 0.062 Uiso 1 1 calc GR . . . .
H2C H 0.645474 0.573096 0.196385 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.78869(13) 0.57909(13) 0.18243(7) 0.0344(5) Uani 1 1 d . . . . .
H3A H 0.772011 0.618751 0.199455 0.052 Uiso 1 1 calc GR . . . .
H3B H 0.789846 0.594006 0.153660 0.052 Uiso 1 1 calc GR . . . .
H3C H 0.836672 0.565068 0.191116 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.76923(13) 0.40485(12) 0.22406(7) 0.0302(4) Uani 1 1 d . . . . .
H4 H 0.767764 0.383679 0.252169 0.036 Uiso 1 1 calc R . . . .
C5 C 0.71976(17) 0.35992(15) 0.19718(9) 0.0469(7) Uani 1 1 d . . . . .
H5A H 0.670619 0.364752 0.206960 0.070 Uiso 1 1 calc GR . . . .
H5B H 0.734208 0.309800 0.198630 0.070 Uiso 1 1 calc GR . . . .
H5C H 0.722777 0.376450 0.168749 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.84666(14) 0.40075(14) 0.20955(8) 0.0396(6) Uani 1 1 d . . . . .
H6A H 0.849832 0.417779 0.181217 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.863160 0.351263 0.210936 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.876575 0.430596 0.227196 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.77898(12) 0.64762(11) 0.30521(6) 0.0269(4) Uani 1 1 d . . . . .
H7 H 0.783791 0.616354 0.329875 0.032 Uiso 1 1 calc R . . . .
C8 C 0.76610(13) 0.72436(13) 0.31902(9) 0.0395(6) Uani 1 1 d . . . . .
H8A H 0.722441 0.726299 0.336015 0.047 Uiso 1 1 calc R . . . .
H8B H 0.758428 0.754844 0.294656 0.047 Uiso 1 1 calc R . . . .
C9 C 0.82912(15) 0.75333(14) 0.34376(8) 0.0411(6) Uani 1 1 d . . . . .
H9A H 0.819344 0.803346 0.351609 0.049 Uiso 1 1 calc R . . . .
H9B H 0.834375 0.725140 0.369225 0.049 Uiso 1 1 calc R . . . .
C10 C 0.89778(13) 0.75017(13) 0.31975(8) 0.0373(5) Uani 1 1 d . . . . .
H10A H 0.937754 0.766115 0.337296 0.045 Uiso 1 1 calc R . . . .
H10B H 0.894772 0.782710 0.295934 0.045 Uiso 1 1 calc R . . . .
C11 C 0.91183(14) 0.67445(15) 0.30488(10) 0.0445(6) Uani 1 1 d . . . . .
H11A H 0.921002 0.643199 0.328742 0.053 Uiso 1 1 calc R . . . .
H11B H 0.954877 0.674087 0.287337 0.053 Uiso 1 1 calc R . . . .
C12 C 0.84841(12) 0.64533(14) 0.28054(8) 0.0354(5) Uani 1 1 d . . . . .
H12A H 0.858419 0.595481 0.272431 0.042 Uiso 1 1 calc R . . . .
H12B H 0.842480 0.673737 0.255202 0.042 Uiso 1 1 calc R . . . .
C13 C 0.62723(12) 0.59632(15) 0.30678(8) 0.0381(5) Uani 1 1 d . . . . .
H13 H 0.639528 0.554532 0.324434 0.046 Uiso 1 1 calc R . . . .
C14 C 0.60508(16) 0.6555(2) 0.33425(12) 0.0673(11) Uani 1 1 d . . . . .
H14A H 0.600826 0.699470 0.317711 0.081 Uiso 1 1 calc R . . . .
H14B H 0.643241 0.663379 0.354701 0.081 Uiso 1 1 calc R . . . .
C15 C 0.53643(16) 0.6439(3) 0.35656(12) 0.0826(15) Uani 1 1 d . . . . .
H15A H 0.543086 0.605613 0.377070 0.099 Uiso 1 1 calc R . . . .
H15B H 0.523747 0.688066 0.371486 0.099 Uiso 1 1 calc R . . . .
C16 C 0.47636(13) 0.62414(16) 0.32876(9) 0.0444(6) Uani 1 1 d . . . . .
H16A H 0.464496 0.665284 0.311044 0.053 Uiso 1 1 calc R . . . .
H16B H 0.433756 0.612643 0.345388 0.053 Uiso 1 1 calc R . . . .
C17 C 0.49511(18) 0.5608(2) 0.30220(13) 0.0679(10) Uani 1 1 d . . . . .
H17A H 0.456076 0.551882 0.282448 0.081 Uiso 1 1 calc R . . . .
H17B H 0.500374 0.517885 0.319602 0.081 Uiso 1 1 calc R . . . .
C18 C 0.56425(15) 0.57407(19) 0.27897(11) 0.0564(8) Uani 1 1 d . . . . .
H18A H 0.556038 0.611983 0.258408 0.068 Uiso 1 1 calc R . . . .
H18B H 0.577473 0.530111 0.264016 0.068 Uiso 1 1 calc R . . . .
C19 C 0.84197(11) 0.42386(11) 0.31525(6) 0.0253(4) Uani 1 1 d . . . . .
C20 C 0.89936(12) 0.47056(13) 0.31996(8) 0.0343(5) Uani 1 1 d . . . . .
H20 H 0.890362 0.519418 0.325553 0.041 Uiso 1 1 calc R . . . .
C21 C 0.96913(14) 0.44711(18) 0.31665(10) 0.0485(7) Uani 1 1 d . . . . .
H21 H 1.007368 0.479930 0.319444 0.058 Uiso 1 1 calc R . . . .
C22 C 0.98304(14) 0.37607(18) 0.30931(10) 0.0510(7) Uani 1 1 d . . . . .
H22 H 1.030828 0.359874 0.306923 0.061 Uiso 1 1 calc R . . . .
C23 C 0.92705(14) 0.32845(15) 0.30541(9) 0.0446(6) Uani 1 1 d . . . . .
H23 H 0.936497 0.279428 0.300585 0.054 Uiso 1 1 calc R . . . .
C24 C 0.85699(13) 0.35220(12) 0.30855(8) 0.0333(5) Uani 1 1 d . . . . .
H24 H 0.818952 0.319057 0.306089 0.040 Uiso 1 1 calc R . . . .
C25 C 0.69233(11) 0.38759(11) 0.32165(6) 0.0250(4) Uani 1 1 d . . . . .
C26 C 0.63327(12) 0.38010(14) 0.29599(7) 0.0348(5) Uani 1 1 d . . . . .
H26 H 0.625916 0.413372 0.274458 0.042 Uiso 1 1 calc R . . . .
C27 C 0.58501(13) 0.32458(15) 0.30150(8) 0.0417(6) Uani 1 1 d . . . . .
H27 H 0.544689 0.320759 0.284031 0.050 Uiso 1 1 calc R . . . .
C28 C 0.59546(13) 0.27482(13) 0.33232(8) 0.0366(5) Uani 1 1 d . . . . .
H28 H 0.562879 0.236535 0.335774 0.044 Uiso 1 1 calc R . . . .
C29 C 0.65370(13) 0.28140(12) 0.35800(8) 0.0346(5) Uani 1 1 d . . . . .
H29 H 0.661284 0.247371 0.379104 0.042 Uiso 1 1 calc R . . . .
C30 C 0.70124(12) 0.33760(12) 0.35306(7) 0.0290(4) Uani 1 1 d . . . . .
H30 H 0.740411 0.342132 0.371316 0.035 Uiso 1 1 calc R . . . .
B1 B 0.73597(12) 0.51281(12) 0.26589(7) 0.0223(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.876(2) . ?
P1 C13 1.873(2) . ?
P1 B1 1.985(2) . ?
P2 C19 1.846(2) . ?
P2 C25 1.834(2) . ?
P2 B1 2.004(2) . ?
N1 C1 1.501(3) . ?
N1 C4 1.486(3) . ?
N1 B1 1.392(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.521(3) . ?
C1 C3 1.518(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.530(3) . ?
C4 C6 1.530(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.528(3) . ?
C7 C12 1.532(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.486(4) . ?
C13 C18 1.547(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.496(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.494(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.397(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C30 1.400(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 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
C7 P1 B1 99.57(9) . . ?
C13 P1 C7 106.64(11) . . ?
C13 P1 B1 97.36(11) . . ?
C19 P2 B1 105.01(9) . . ?
C25 P2 C19 103.84(9) . . ?
C25 P2 B1 106.79(9) . . ?
C4 N1 C1 112.32(16) . . ?
B1 N1 C1 125.29(18) . . ?
B1 N1 C4 122.28(18) . . ?
N1 C1 H1 106.3 . . ?
N1 C1 C2 112.14(18) . . ?
N1 C1 C3 112.66(17) . . ?
C2 C1 H1 106.3 . . ?
C3 C1 H1 106.3 . . ?
C3 C1 C2 112.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 106.9 . . ?
N1 C4 C5 113.1(2) . . ?
N1 C4 C6 110.96(18) . . ?
C5 C4 H4 106.9 . . ?
C6 C4 H4 106.9 . . ?
C6 C4 C5 111.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7 109.3 . . ?
C8 C7 P1 112.08(16) . . ?
C8 C7 H7 109.3 . . ?
C8 C7 C12 108.42(18) . . ?
C12 C7 P1 108.52(15) . . ?
C12 C7 H7 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.6(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.8(2) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.5(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.3(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 C7 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
P1 C13 H13 107.6 . . ?
C14 C13 P1 117.1(2) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C18 110.0(2) . . ?
C18 C13 P1 106.57(18) . . ?
C18 C13 H13 107.6 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 115.2(3) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.0(3) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.6(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.8(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C17 C18 C13 113.7(3) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 P2 115.62(17) . . ?
C24 C19 P2 126.50(17) . . ?
C24 C19 C20 117.9(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.8(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P2 123.31(17) . . ?
C26 C25 C30 117.8(2) . . ?
C30 C25 P2 118.52(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
P1 B1 P2 112.83(11) . . ?
N1 B1 P1 123.15(16) . . ?
N1 B1 P2 124.02(16) . . ?

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
P1 C7 C8 C9 -176.37(17) . . . . ?
P1 C7 C12 C11 178.40(18) . . . . ?
P1 C13 C14 C15 170.8(3) . . . . ?
P1 C13 C18 C17 -177.8(3) . . . . ?
P2 C19 C20 C21 -179.0(2) . . . . ?
P2 C19 C24 C23 179.5(2) . . . . ?
P2 C25 C26 C27 -173.2(2) . . . . ?
P2 C25 C30 C29 174.85(17) . . . . ?
C1 N1 C4 C5 -57.0(2) . . . . ?
C1 N1 C4 C6 69.5(2) . . . . ?
C1 N1 B1 P1 3.8(3) . . . . ?
C1 N1 B1 P2 -175.58(15) . . . . ?
C4 N1 C1 C2 114.1(2) . . . . ?
C4 N1 C1 C3 -117.8(2) . . . . ?
C4 N1 B1 P1 179.74(15) . . . . ?
C4 N1 B1 P2 0.3(3) . . . . ?
C7 P1 C13 C14 51.8(3) . . . . ?
C7 P1 C13 C18 175.39(19) . . . . ?
C7 C8 C9 C10 57.7(3) . . . . ?
C8 C7 C12 C11 56.4(3) . . . . ?
C8 C9 C10 C11 -55.3(3) . . . . ?
C9 C10 C11 C12 54.5(3) . . . . ?
C10 C11 C12 C7 -56.3(3) . . . . ?
C12 C7 C8 C9 -56.6(3) . . . . ?
C13 P1 C7 C8 -73.76(19) . . . . ?
C13 P1 C7 C12 166.54(16) . . . . ?
C13 C14 C15 C16 -52.4(5) . . . . ?
C14 C13 C18 C17 -49.9(4) . . . . ?
C14 C15 C16 C17 53.5(5) . . . . ?
C15 C16 C17 C18 -54.0(5) . . . . ?
C16 C17 C18 C13 53.2(4) . . . . ?
C18 C13 C14 C15 49.0(5) . . . . ?
C19 P2 C25 C26 -128.01(19) . . . . ?
C19 P2 C25 C30 58.92(18) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C20 C19 C24 C23 -1.9(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C24 C19 C20 C21 2.3(4) . . . . ?
C25 P2 C19 C20 -169.89(17) . . . . ?
C25 P2 C19 C24 8.7(2) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C25 C30 C29 1.4(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 C25 -1.5(3) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
B1 P1 C7 C8 -174.47(17) . . . . ?
B1 P1 C7 C12 65.83(16) . . . . ?
B1 P1 C13 C14 154.2(2) . . . . ?
B1 P1 C13 C18 -82.3(2) . . . . ?
B1 P2 C19 C20 78.14(18) . . . . ?
B1 P2 C19 C24 -103.3(2) . . . . ?
B1 P2 C25 C26 -17.3(2) . . . . ?
B1 P2 C25 C30 169.59(16) . . . . ?
B1 N1 C1 C2 -69.6(3) . . . . ?
B1 N1 C1 C3 58.5(3) . . . . ?
B1 N1 C4 C5 126.6(2) . . . . ?
B1 N1 C4 C6 -106.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
