# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1906496'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-08
_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 H42 B N2 P'
_chemical_formula_sum            'C22 H42 B N2 P'
_chemical_formula_weight         376.35
_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                   9.8205(7)
_cell_length_b                   10.1704(9)
_cell_length_c                   24.3671(19)
_cell_angle_alpha                91.834(7)
_cell_angle_beta                 92.224(6)
_cell_angle_gamma                97.271(6)
_cell_volume                     2410.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.300
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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                8086
_reflns_number_total             12971
_reflns_special_details          'reflections 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 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         0.421
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.007
_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)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1692
_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:
 C17(H17), C42(H42), C39(H39), C20(H20), C33(H33), C14(H14), C36(H36), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C2(H2), C28(H28), C24(H24), C26(H26), C6(H6), C5(H5), C27(H27),
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C44(H44A,H44B,
 H44C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C19(H19A,
 H19B,H19C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C),
 C43(H43A,H43B,H43C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C),
  C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C35(H35A,H35B,H35C)
;
_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 0.66609(5) 0.49608(5) 0.62059(2) 0.02819(12) Uani 1 1 d . . . . .
P2 P 0.41860(5) 0.31732(5) 0.85092(2) 0.02853(12) Uani 1 1 d . . . . .
N2 N 0.91257(15) 0.70283(15) 0.62660(5) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.40081(15) 0.03125(15) 0.82894(6) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.21487(15) 0.09686(15) 0.88758(5) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.70566(15) 0.75647(16) 0.57171(6) 0.0281(3) Uani 1 1 d . . . . .
C32 C 0.5511(2) 0.3015(2) 0.95914(8) 0.0405(5) Uani 1 1 d . . . . .
H32A H 0.480692 0.346686 0.976578 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.637846 0.320087 0.980912 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.521694 0.205710 0.957077 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.2805(2) 0.41201(18) 0.87111(7) 0.0305(4) Uani 1 1 d . . . . .
C29 C 0.57158(19) 0.3517(2) 0.90115(8) 0.0343(4) Uani 1 1 d . . . . .
C25 C 0.0572(2) 0.4692(2) 0.84091(9) 0.0410(5) Uani 1 1 d . . . . .
H25 H -0.015985 0.462047 0.813873 0.049 Uiso 1 1 calc R . . . .
C17 C 1.01537(19) 0.7638(2) 0.58920(7) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.961246 0.797325 0.558206 0.039 Uiso 1 1 calc R . . . .
C42 C 0.10231(19) 0.00072(18) 0.86210(7) 0.0298(4) Uani 1 1 d . . . . .
H42 H 0.144010 -0.044974 0.831203 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5475(2) 0.5182(2) 0.67810(8) 0.0374(5) Uani 1 1 d . . . . .
C39 C 0.20302(19) 0.15814(19) 0.94250(7) 0.0295(4) Uani 1 1 d . . . . .
H39 H 0.273515 0.238416 0.945019 0.035 Uiso 1 1 calc R . . . .
C20 C 0.95034(19) 0.67503(19) 0.68377(7) 0.0282(4) Uani 1 1 d . . . . .
H20 H 0.874909 0.608085 0.695795 0.034 Uiso 1 1 calc R . . . .
C33 C 0.47081(19) 0.0613(2) 0.77720(7) 0.0323(4) Uani 1 1 d . . . . .
H33 H 0.496280 0.159703 0.778339 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7878(2) 0.9727(2) 0.52519(8) 0.0424(5) Uani 1 1 d . . . . .
H16A H 0.858667 0.928517 0.507549 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.824051 1.065281 0.534531 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.707291 0.969702 0.499927 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.9512(2) 0.7967(2) 0.72281(7) 0.0366(5) Uani 1 1 d . . . . .
H21A H 1.033891 0.859123 0.717663 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.950922 0.768559 0.760901 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.869463 0.840027 0.714778 0.055 Uiso 1 1 calc GR . . . .
C44 C 0.0416(2) -0.1088(2) 0.89806(8) 0.0400(5) Uani 1 1 d . . . . .
H44A H 0.115507 -0.153979 0.913873 0.060 Uiso 1 1 calc GR . . . .
H44B H -0.022626 -0.172689 0.875840 0.060 Uiso 1 1 calc GR . . . .
H44C H -0.007307 -0.070522 0.927704 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.0659(2) 0.2090(2) 0.95348(8) 0.0350(4) Uani 1 1 d . . . . .
H40A H 0.042799 0.266404 0.923880 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.073624 0.259514 0.988627 0.052 Uiso 1 1 calc GR . . . .
H40C H -0.006452 0.133546 0.954942 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.7464(2) 0.9017(2) 0.57763(7) 0.0348(4) Uani 1 1 d . . . . .
H14 H 0.830981 0.913523 0.602408 0.042 Uiso 1 1 calc R . . . .
C38 C 0.3349(2) -0.2181(2) 0.80935(8) 0.0407(5) Uani 1 1 d . . . . .
H38A H 0.248760 -0.199034 0.791508 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.318342 -0.301181 0.828737 0.061 Uiso 1 1 calc GR . . . .
H38C H 0.402888 -0.226606 0.781485 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.2437(2) 0.0693(2) 0.98865(7) 0.0394(5) Uani 1 1 d . . . . .
H41A H 0.171516 -0.005748 0.991549 0.059 Uiso 1 1 calc GR . . . .
H41B H 0.255341 0.120829 1.023563 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.330311 0.036053 0.980270 0.059 Uiso 1 1 calc GR . . . .
C19 C 1.0995(2) 0.6639(2) 0.56286(8) 0.0427(5) Uani 1 1 d . . . . .
H19A H 1.160258 0.632246 0.590972 0.064 Uiso 1 1 calc GR . . . .
H19B H 1.154706 0.706724 0.534215 0.064 Uiso 1 1 calc GR . . . .
H19C H 1.037275 0.588652 0.546513 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.3889(2) -0.10515(19) 0.85033(7) 0.0323(4) Uani 1 1 d . . . . .
H36 H 0.318527 -0.106620 0.878953 0.039 Uiso 1 1 calc R . . . .
C37 C 0.5210(2) -0.1342(2) 0.88089(9) 0.0456(5) Uani 1 1 d . . . . .
H37A H 0.587427 -0.156200 0.854175 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.499486 -0.209125 0.904740 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.560277 -0.055732 0.903258 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.6050(2) 0.0030(2) 0.76953(8) 0.0431(5) Uani 1 1 d . . . . .
H34A H 0.665957 0.024576 0.802234 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.649696 0.040698 0.737281 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.585384 -0.093500 0.764138 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.6219(2) 0.5006(2) 0.90340(9) 0.0451(5) Uani 1 1 d . . . . .
H30A H 0.637747 0.530561 0.866088 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.707893 0.517783 0.925737 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.552357 0.548794 0.919823 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.8823(2) 0.3591(2) 0.60193(9) 0.0451(5) Uani 1 1 d . . . . .
H2 H 0.873098 0.393589 0.566395 0.054 Uiso 1 1 calc R . . . .
C43 C -0.0127(2) 0.0692(2) 0.83536(8) 0.0388(5) Uani 1 1 d . . . . .
H43A H -0.068689 0.101793 0.863991 0.058 Uiso 1 1 calc GR . . . .
H43B H -0.070538 0.005666 0.810599 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.027850 0.143957 0.814417 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.6149(2) 0.5811(2) 0.73239(8) 0.0442(5) Uani 1 1 d . . . . .
H8A H 0.682612 0.526179 0.746449 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.544219 0.586917 0.759366 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.660678 0.670222 0.725925 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.2707(2) 0.4873(2) 0.91921(8) 0.0360(4) Uani 1 1 d . . . . .
H28 H 0.343567 0.494861 0.946383 0.043 Uiso 1 1 calc R . . . .
B1 B 0.7723(2) 0.6702(2) 0.60682(8) 0.0262(4) Uani 1 1 d . . . . .
C10 C 0.4653(2) 0.3834(3) 0.68805(9) 0.0512(6) Uani 1 1 d . . . . .
H10A H 0.417165 0.347872 0.653728 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.398203 0.394243 0.716043 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.527995 0.321950 0.700729 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.1720(2) 0.4073(2) 0.83159(8) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.177656 0.360394 0.797575 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0482(2) 0.5413(2) 0.88917(10) 0.0439(5) Uani 1 1 d . . . . .
H26 H -0.030865 0.583536 0.895674 0.053 Uiso 1 1 calc R . . . .
C22 C 1.0829(2) 0.6127(2) 0.69253(8) 0.0367(5) Uani 1 1 d . . . . .
H22A H 1.078303 0.531522 0.669373 0.055 Uiso 1 1 calc GR . . . .
H22B H 1.093997 0.591043 0.731217 0.055 Uiso 1 1 calc GR . . . .
H22C H 1.161378 0.675512 0.682605 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.4480(2) 0.6107(3) 0.65619(10) 0.0539(6) Uani 1 1 d . . . . .
H9A H 0.499739 0.695833 0.647555 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.381843 0.625274 0.684143 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.398837 0.570179 0.622862 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.60323(19) 0.6997(2) 0.52803(7) 0.0342(4) Uani 1 1 d . . . . .
H11 H 0.565408 0.610540 0.540872 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6711(2) 0.6724(2) 0.47439(8) 0.0444(5) Uani 1 1 d . . . . .
H13A H 0.708528 0.756623 0.459041 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.602761 0.624341 0.448180 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.745534 0.618667 0.481433 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.6834(2) 0.2795(2) 0.87568(9) 0.0461(6) Uani 1 1 d . . . . .
H31A H 0.652884 0.183823 0.873394 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.768310 0.297088 0.898668 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.700414 0.311357 0.838733 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.7935(2) 0.3900(2) 0.64241(8) 0.0341(4) Uani 1 1 d . . . . .
C15 C 0.6418(3) 0.9742(2) 0.60733(9) 0.0469(5) Uani 1 1 d . . . . .
H15A H 0.561045 0.977878 0.582765 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.683355 1.064555 0.618015 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.613896 0.926642 0.640240 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.8079(3) 0.3325(2) 0.69301(9) 0.0468(6) Uani 1 1 d . . . . .
H6 H 0.747808 0.349757 0.721251 0.056 Uiso 1 1 calc R . . . .
C18 C 1.1112(2) 0.8852(2) 0.61302(8) 0.0443(5) Uani 1 1 d . . . . .
H18A H 1.056194 0.949986 0.628596 0.066 Uiso 1 1 calc GR . . . .
H18B H 1.166071 0.925623 0.583762 0.066 Uiso 1 1 calc GR . . . .
H18C H 1.172441 0.857257 0.641895 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.4786(2) 0.7729(2) 0.51818(9) 0.0452(5) Uani 1 1 d . . . . .
H12A H 0.433967 0.784693 0.552970 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.413428 0.721126 0.491817 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.508266 0.859912 0.503429 0.068 Uiso 1 1 calc GR . . . .
C5 C 0.9082(3) 0.2506(3) 0.70314(12) 0.0695(9) Uani 1 1 d . . . . .
H5 H 0.914783 0.211434 0.737868 0.083 Uiso 1 1 calc R . . . .
B2 B 0.3378(2) 0.1303(2) 0.85838(7) 0.0252(4) Uani 1 1 d . . . . .
C35 C 0.3729(2) 0.0297(2) 0.72673(7) 0.0413(5) Uani 1 1 d . . . . .
H35A H 0.345064 -0.066235 0.723058 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.419573 0.060247 0.693756 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.291417 0.075018 0.731068 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.1564(2) 0.5515(2) 0.92823(9) 0.0419(5) Uani 1 1 d . . . . .
H27 H 0.152102 0.602623 0.961286 0.050 Uiso 1 1 calc R . . . .
C3 C 0.9842(3) 0.2788(3) 0.61265(13) 0.0655(8) Uani 1 1 d . . . . .
H3 H 1.044742 0.260510 0.584735 0.079 Uiso 1 1 calc R . . . .
C4 C 0.9975(3) 0.2256(3) 0.66357(15) 0.0764(10) Uani 1 1 d . . . . .
H4 H 1.068062 0.172165 0.671132 0.092 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
P1 C7 1.8823(19) . ?
P1 B1 1.984(2) . ?
P1 C1 1.827(2) . ?
P2 C23 1.8330(19) . ?
P2 C29 1.8906(19) . ?
P2 B2 1.982(2) . ?
N2 C17 1.478(2) . ?
N2 C20 1.473(2) . ?
N2 B1 1.436(2) . ?
N3 C33 1.481(2) . ?
N3 C36 1.490(2) . ?
N3 B2 1.435(2) . ?
N4 C42 1.483(2) . ?
N4 C39 1.473(2) . ?
N4 B2 1.434(2) . ?
N1 C14 1.481(2) . ?
N1 B1 1.442(2) . ?
N1 C11 1.486(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.529(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.404(3) . ?
C29 C30 1.531(3) . ?
C29 C31 1.536(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C25 C26 1.377(3) . ?
C17 H17 1.0000 . ?
C17 C19 1.529(3) . ?
C17 C18 1.537(3) . ?
C42 H42 1.0000 . ?
C42 C44 1.516(3) . ?
C42 C43 1.535(3) . ?
C7 C8 1.539(3) . ?
C7 C10 1.531(3) . ?
C7 C9 1.533(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.532(2) . ?
C39 C41 1.537(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.535(2) . ?
C20 C22 1.529(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.527(3) . ?
C33 C35 1.531(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.531(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C36 1.526(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.536(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.396(3) . ?
C2 C3 1.391(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.390(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.523(3) . ?
C11 C12 1.527(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 C6 1.391(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.367(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 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 108.81(9) . . ?
C1 P1 C7 109.51(9) . . ?
C1 P1 B1 105.52(9) . . ?
C23 P2 C29 110.76(8) . . ?
C23 P2 B2 103.47(9) . . ?
C29 P2 B2 107.68(9) . . ?
C20 N2 C17 121.61(14) . . ?
B1 N2 C17 119.24(14) . . ?
B1 N2 C20 119.16(15) . . ?
C33 N3 C36 120.38(14) . . ?
B2 N3 C33 121.22(15) . . ?
B2 N3 C36 118.34(15) . . ?
C39 N4 C42 121.17(15) . . ?
B2 N4 C42 119.44(14) . . ?
B2 N4 C39 119.39(15) . . ?
C14 N1 C11 120.47(15) . . ?
B1 N1 C14 119.17(15) . . ?
B1 N1 C11 120.26(16) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C28 C23 P2 128.92(15) . . ?
C28 C23 C24 117.08(18) . . ?
C24 C23 P2 114.00(14) . . ?
C32 C29 P2 116.42(14) . . ?
C32 C29 C30 110.46(16) . . ?
C32 C29 C31 107.65(17) . . ?
C30 C29 P2 109.01(14) . . ?
C30 C29 C31 108.02(17) . . ?
C31 C29 P2 104.85(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.38(19) . . ?
N2 C17 H17 105.6 . . ?
N2 C17 C19 113.20(17) . . ?
N2 C17 C18 115.85(15) . . ?
C19 C17 H17 105.6 . . ?
C19 C17 C18 110.12(16) . . ?
C18 C17 H17 105.6 . . ?
N4 C42 H42 105.6 . . ?
N4 C42 C44 116.50(15) . . ?
N4 C42 C43 112.41(15) . . ?
C44 C42 H42 105.6 . . ?
C44 C42 C43 110.10(16) . . ?
C43 C42 H42 105.6 . . ?
C8 C7 P1 116.42(14) . . ?
C10 C7 P1 108.34(15) . . ?
C10 C7 C8 110.41(17) . . ?
C10 C7 C9 108.42(19) . . ?
C9 C7 P1 105.24(13) . . ?
C9 C7 C8 107.66(18) . . ?
N4 C39 H39 105.6 . . ?
N4 C39 C40 116.14(15) . . ?
N4 C39 C41 112.07(15) . . ?
C40 C39 H39 105.6 . . ?
C40 C39 C41 110.94(15) . . ?
C41 C39 H39 105.6 . . ?
N2 C20 H20 105.8 . . ?
N2 C20 C21 112.35(15) . . ?
N2 C20 C22 116.14(14) . . ?
C21 C20 H20 105.8 . . ?
C22 C20 H20 105.8 . . ?
C22 C20 C21 110.20(15) . . ?
N3 C33 H33 105.6 . . ?
N3 C33 C34 116.50(16) . . ?
N3 C33 C35 111.78(16) . . ?
C34 C33 H33 105.6 . . ?
C34 C33 C35 110.92(15) . . ?
C35 C33 H33 105.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C14 C16 116.36(16) . . ?
N1 C14 H14 105.4 . . ?
N1 C14 C15 113.24(17) . . ?
C16 C14 H14 105.4 . . ?
C15 C14 C16 110.06(17) . . ?
C15 C14 H14 105.4 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C36 C38 116.26(16) . . ?
N3 C36 H36 105.2 . . ?
N3 C36 C37 112.74(17) . . ?
C38 C36 H36 105.2 . . ?
C38 C36 C37 111.00(16) . . ?
C37 C36 H36 105.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.29(18) . . ?
C27 C28 H28 119.4 . . ?
N2 B1 P1 121.40(14) . . ?
N2 B1 N1 121.92(18) . . ?
N1 B1 P1 116.43(14) . . ?
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 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.65(19) . . ?
C25 C24 H24 119.2 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.16(19) . . ?
C27 C26 H26 120.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
N1 C11 H11 105.4 . . ?
N1 C11 C13 111.71(16) . . ?
N1 C11 C12 116.82(16) . . ?
C13 C11 H11 105.4 . . ?
C13 C11 C12 111.21(16) . . ?
C12 C11 H11 105.4 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C1 P1 114.95(16) . . ?
C6 C1 P1 127.98(17) . . ?
C6 C1 C2 117.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
N3 B2 P2 116.70(14) . . ?
N4 B2 P2 121.51(13) . . ?
N4 B2 N3 121.55(17) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C27 C26 120.38(19) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?

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 C6 C5 178.18(19) . . . . ?
P2 C23 C28 C27 -178.91(17) . . . . ?
P2 C23 C24 C25 177.65(16) . . . . ?
C23 P2 C29 C32 67.51(17) . . . . ?
C23 P2 C29 C30 -58.22(16) . . . . ?
C23 P2 C29 C31 -173.67(14) . . . . ?
C23 C28 C27 C26 0.3(3) . . . . ?
C29 P2 C23 C28 -8.3(2) . . . . ?
C29 P2 C23 C24 170.91(15) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C17 N2 C20 C21 84.1(2) . . . . ?
C17 N2 C20 C22 -44.0(2) . . . . ?
C17 N2 B1 P1 133.83(15) . . . . ?
C17 N2 B1 N1 -40.2(2) . . . . ?
C42 N4 C39 C40 -44.8(2) . . . . ?
C42 N4 C39 C41 84.1(2) . . . . ?
C42 N4 B2 P2 132.03(14) . . . . ?
C42 N4 B2 N3 -42.1(2) . . . . ?
C7 P1 C1 C2 176.09(15) . . . . ?
C7 P1 C1 C6 -0.8(2) . . . . ?
C39 N4 C42 C44 -47.3(2) . . . . ?
C39 N4 C42 C43 81.1(2) . . . . ?
C39 N4 B2 P2 -48.3(2) . . . . ?
C39 N4 B2 N3 137.58(17) . . . . ?
C20 N2 C17 C19 82.0(2) . . . . ?
C20 N2 C17 C18 -46.6(2) . . . . ?
C20 N2 B1 P1 -46.4(2) . . . . ?
C20 N2 B1 N1 139.61(16) . . . . ?
C33 N3 C36 C38 -49.6(2) . . . . ?
C33 N3 C36 C37 80.2(2) . . . . ?
C33 N3 B2 P2 -28.8(2) . . . . ?
C33 N3 B2 N4 145.58(16) . . . . ?
C14 N1 B1 P1 154.26(13) . . . . ?
C14 N1 B1 N2 -31.5(2) . . . . ?
C14 N1 C11 C13 88.1(2) . . . . ?
C14 N1 C11 C12 -41.5(2) . . . . ?
C36 N3 C33 C34 -43.2(2) . . . . ?
C36 N3 C33 C35 85.7(2) . . . . ?
C36 N3 B2 P2 153.85(13) . . . . ?
C36 N3 B2 N4 -31.7(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C28 C23 C24 C25 -3.0(3) . . . . ?
B1 P1 C7 C8 -55.36(18) . . . . ?
B1 P1 C7 C10 179.55(14) . . . . ?
B1 P1 C7 C9 63.75(17) . . . . ?
B1 P1 C1 C2 -66.95(16) . . . . ?
B1 P1 C1 C6 116.2(2) . . . . ?
B1 N2 C17 C19 -98.24(19) . . . . ?
B1 N2 C17 C18 133.20(19) . . . . ?
B1 N2 C20 C21 -95.7(2) . . . . ?
B1 N2 C20 C22 136.18(18) . . . . ?
B1 N1 C14 C16 126.76(18) . . . . ?
B1 N1 C14 C15 -104.23(19) . . . . ?
B1 N1 C11 C13 -88.4(2) . . . . ?
B1 N1 C11 C12 142.00(18) . . . . ?
C24 C23 C28 C27 1.9(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C26 C25 C24 C23 2.0(3) . . . . ?
C11 N1 C14 C16 -49.7(2) . . . . ?
C11 N1 C14 C15 79.3(2) . . . . ?
C11 N1 B1 P1 -29.2(2) . . . . ?
C11 N1 B1 N2 145.06(17) . . . . ?
C1 P1 C7 C8 59.51(19) . . . . ?
C1 P1 C7 C10 -65.58(16) . . . . ?
C1 P1 C7 C9 178.62(15) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C6 C5 C4 1.0(4) . . . . ?
C6 C5 C4 C3 -2.3(4) . . . . ?
B2 P2 C23 C28 106.8(2) . . . . ?
B2 P2 C23 C24 -73.95(16) . . . . ?
B2 P2 C29 C32 -44.97(16) . . . . ?
B2 P2 C29 C30 -170.69(13) . . . . ?
B2 P2 C29 C31 73.85(16) . . . . ?
B2 N3 C33 C34 139.53(18) . . . . ?
B2 N3 C33 C35 -91.5(2) . . . . ?
B2 N3 C36 C38 127.76(18) . . . . ?
B2 N3 C36 C37 -102.44(19) . . . . ?
B2 N4 C42 C44 132.37(18) . . . . ?
B2 N4 C42 C43 -99.24(19) . . . . ?
B2 N4 C39 C40 135.50(18) . . . . ?
B2 N4 C39 C41 -95.6(2) . . . . ?
C3 C2 C1 P1 -179.74(19) . . . . ?
C3 C2 C1 C6 -2.5(3) . . . . ?

_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_2a
_database_code_depnum_ccdc_archive 'CCDC 1906498'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-09
_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         'C23 H42 B N2 O2 P'
_chemical_formula_sum            'C23 H42 B N2 O2 P'
_chemical_formula_weight         420.36
_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'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6850(12)
_cell_length_b                   39.588(4)
_cell_length_c                   13.4734(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.441(9)
_cell_angle_gamma                90
_cell_volume                     5164.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26683
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.126
_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    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.311
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5885
_reflns_number_total             9385
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    ?
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.052
_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)+(0.1936P)²+4.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3189
_refine_special_details          'Refined as a 4-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(14)
 0.12(8) 0.12(8) 0.12(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C25(H25), C28(H28), C31(H31), C35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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 0.65872(13) 0.56056(3) 0.26668(9) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.7378(3) 0.62512(8) 0.2855(2) 0.0305(7) Uani 1 1 d . . . . .
O2 O 0.6273(4) 0.61461(9) 0.1405(3) 0.0377(8) Uani 1 1 d . . . . .
N1 N 0.8916(4) 0.65823(10) 0.1784(3) 0.0302(9) Uani 1 1 d . . . . .
N2 N 0.7284(4) 0.68635(10) 0.2945(3) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.6681(5) 0.60464(12) 0.2216(3) 0.0296(10) Uani 1 1 d . . . . .
C2 C 1.0139(5) 0.63541(13) 0.1835(4) 0.0348(11) Uani 1 1 d . . . . .
H2 H 1.078268 0.643235 0.131360 0.042 Uiso 1 1 calc R . . . .
C3 C 1.0897(6) 0.63966(15) 0.2827(4) 0.0465(14) Uani 1 1 d . . . . .
H3A H 1.125497 0.662749 0.288268 0.070 Uiso 1 1 calc GR . . . .
H3B H 1.166575 0.623597 0.287258 0.070 Uiso 1 1 calc GR . . . .
H3C H 1.025875 0.635368 0.336574 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.9845(6) 0.59835(14) 0.1629(4) 0.0419(13) Uani 1 1 d . . . . .
H4A H 0.938210 0.588387 0.219778 0.063 Uiso 1 1 calc GR . . . .
H4B H 1.071531 0.586435 0.152212 0.063 Uiso 1 1 calc GR . . . .
H4C H 0.924639 0.596310 0.103468 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.8770(5) 0.67858(13) 0.0868(3) 0.0362(12) Uani 1 1 d . . . . .
H5 H 0.792838 0.692896 0.094222 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9973(6) 0.70272(15) 0.0697(4) 0.0457(13) Uani 1 1 d . . . . .
H6A H 1.023674 0.713809 0.132419 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.969122 0.719831 0.020716 0.069 Uiso 1 1 calc GR . . . .
H6C H 1.076200 0.689999 0.045111 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.8513(6) 0.65656(15) -0.0051(4) 0.0415(13) Uani 1 1 d . . . . .
H7A H 0.934654 0.643513 -0.018703 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.828142 0.670991 -0.062237 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.774453 0.641080 0.006762 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.7927(5) 0.72006(13) 0.2838(4) 0.0372(12) Uani 1 1 d . . . . .
H8 H 0.877027 0.716835 0.243541 0.045 Uiso 1 1 calc R . . . .
C9 C 0.6971(6) 0.74472(14) 0.2252(4) 0.0483(14) Uani 1 1 d . . . . .
H9A H 0.668993 0.734436 0.161653 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.746833 0.765809 0.212877 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.615033 0.749514 0.263836 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.8408(6) 0.73511(15) 0.3828(4) 0.0484(14) Uani 1 1 d . . . . .
H10A H 0.761581 0.737652 0.425999 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.882678 0.757276 0.371524 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.909167 0.720095 0.414554 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.6047(5) 0.68632(13) 0.3579(4) 0.0366(12) Uani 1 1 d . . . . .
H11 H 0.588191 0.710366 0.377026 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6301(6) 0.66683(16) 0.4550(4) 0.0495(15) Uani 1 1 d . . . . .
H12A H 0.644890 0.642890 0.440068 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.549637 0.669190 0.497094 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.711978 0.675943 0.489777 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.4757(5) 0.67472(14) 0.3003(4) 0.0427(13) Uani 1 1 d . . . . .
H13A H 0.460608 0.689291 0.242263 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.395697 0.676091 0.343207 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.488045 0.651326 0.278474 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.5316(6) 0.54060(13) 0.1777(4) 0.0407(12) Uani 1 1 d . . . . .
C15 C 0.6087(7) 0.53690(15) 0.0806(4) 0.0536(16) Uani 1 1 d . . . . .
H15A H 0.644105 0.558989 0.060403 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.545499 0.528181 0.028737 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.685994 0.521167 0.090358 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.5021(7) 0.50545(14) 0.2208(5) 0.0532(16) Uani 1 1 d . . . . .
H16A H 0.588600 0.492691 0.227178 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.437511 0.493353 0.176317 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.461444 0.507885 0.286245 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3952(6) 0.55881(15) 0.1597(5) 0.0566(17) Uani 1 1 d . . . . .
H17A H 0.345112 0.560010 0.221912 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.339489 0.546441 0.109997 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.412846 0.581716 0.135549 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.5683(6) 0.56681(14) 0.3826(4) 0.0414(13) Uani 1 1 d . . . . .
C19 C 0.4524(7) 0.58724(15) 0.3925(5) 0.0572(17) Uani 1 1 d . . . . .
H19 H 0.413996 0.598494 0.335946 0.069 Uiso 1 1 calc R . . . .
C20 C 0.3927(9) 0.5913(2) 0.4836(7) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.313591 0.605261 0.489375 0.101 Uiso 1 1 calc R . . . .
C21 C 0.4465(12) 0.5754(3) 0.5650(7) 0.100(4) Uani 1 1 d . . . . .
H21 H 0.403882 0.578048 0.627274 0.120 Uiso 1 1 calc R . . . .
C22 C 0.5634(11) 0.5555(2) 0.5579(5) 0.084(3) Uani 1 1 d . . . . .
H22 H 0.603077 0.544995 0.615299 0.101 Uiso 1 1 calc R . . . .
C23 C 0.6213(8) 0.55095(18) 0.4663(4) 0.0605(18) Uani 1 1 d . . . . .
H23 H 0.699387 0.536614 0.460772 0.073 Uiso 1 1 calc R . . . .
B1 B 0.7852(6) 0.65757(14) 0.2494(4) 0.0302(12) Uani 1 1 d . . . . .
P2 P 0.15059(13) 0.55919(3) 0.76414(9) 0.0300(3) Uani 1 1 d . . . . .
O3 O 0.2268(3) 0.62389(8) 0.7334(2) 0.0307(7) Uani 1 1 d . . . . .
O4 O 0.1152(4) 0.61571(8) 0.8744(2) 0.0350(8) Uani 1 1 d . . . . .
N3 N 0.3846(4) 0.65749(10) 0.8440(3) 0.0307(9) Uani 1 1 d . . . . .
N4 N 0.2169(4) 0.68545(10) 0.7232(3) 0.0293(9) Uani 1 1 d . . . . .
C24 C 0.1572(5) 0.60453(12) 0.7975(3) 0.0298(10) Uani 1 1 d . . . . .
C25 C 0.5057(5) 0.63505(13) 0.8421(4) 0.0375(12) Uani 1 1 d . . . . .
H25 H 0.569895 0.643101 0.896345 0.045 Uiso 1 1 calc R . . . .
C26 C 0.5813(6) 0.64014(15) 0.7461(4) 0.0484(14) Uani 1 1 d . . . . .
H26A H 0.520938 0.633625 0.689881 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.664712 0.626130 0.746784 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.607086 0.663962 0.739709 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.4799(6) 0.59807(14) 0.8629(4) 0.0436(13) Uani 1 1 d . . . . .
H27A H 0.419843 0.595919 0.920012 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.568007 0.586733 0.877482 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.435034 0.587589 0.804572 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.3711(5) 0.67832(14) 0.9345(3) 0.0357(11) Uani 1 1 d . . . . .
H28 H 0.286406 0.692471 0.924500 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3480(6) 0.65650(16) 1.0259(4) 0.0440(14) Uani 1 1 d . . . . .
H29A H 0.269316 0.641415 1.013188 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.328857 0.671042 1.082816 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.430956 0.643033 1.040477 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.4913(6) 0.70260(15) 0.9535(4) 0.0486(14) Uani 1 1 d . . . . .
H30A H 0.574698 0.689715 0.971253 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.469062 0.717867 1.008119 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.507240 0.715825 0.893400 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.2847(5) 0.71880(13) 0.7338(4) 0.0371(12) Uani 1 1 d . . . . .
H31 H 0.372148 0.715117 0.773365 0.044 Uiso 1 1 calc R . . . .
C32 C 0.1992(6) 0.74412(14) 0.7912(4) 0.0474(14) Uani 1 1 d . . . . .
H32A H 0.111048 0.747981 0.755733 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.249811 0.765495 0.797189 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.181864 0.735182 0.857532 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.3259(6) 0.73320(15) 0.6335(4) 0.0496(15) Uani 1 1 d . . . . .
H33A H 0.387812 0.717331 0.600910 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.373436 0.754830 0.643795 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.243008 0.736690 0.591607 0.074 Uiso 1 1 calc GR . . . .
C34 C -0.0367(5) 0.67309(14) 0.7125(4) 0.0403(12) Uani 1 1 d . . . . .
H34A H -0.025836 0.649155 0.729493 0.060 Uiso 1 1 calc GR . . . .
H34B H -0.119051 0.676004 0.669518 0.060 Uiso 1 1 calc GR . . . .
H34C H -0.046922 0.686321 0.773304 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.0894(5) 0.68512(13) 0.6584(4) 0.0350(11) Uani 1 1 d . . . . .
H35 H 0.070711 0.709281 0.641103 0.042 Uiso 1 1 calc R . . . .
C36 C 0.1109(6) 0.66732(14) 0.5607(4) 0.0415(13) Uani 1 1 d . . . . .
H36A H 0.184602 0.678646 0.524906 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.025117 0.668038 0.520571 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.136880 0.643756 0.573260 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.0002(6) 0.54305(13) 0.8344(4) 0.0377(12) Uani 1 1 d . . . . .
C38 C 0.0459(7) 0.54178(14) 0.9433(4) 0.0482(14) Uani 1 1 d . . . . .
H38A H 0.127677 0.527340 0.950835 0.072 Uiso 1 1 calc GR . . . .
H38B H -0.028958 0.532530 0.982736 0.072 Uiso 1 1 calc GR . . . .
H38C H 0.068320 0.564635 0.966520 0.072 Uiso 1 1 calc GR . . . .
C39 C -0.1322(6) 0.56402(15) 0.8226(5) 0.0491(14) Uani 1 1 d . . . . .
H39A H -0.115922 0.586760 0.849164 0.074 Uiso 1 1 calc GR . . . .
H39B H -0.206504 0.553168 0.858913 0.074 Uiso 1 1 calc GR . . . .
H39C H -0.158746 0.565560 0.752051 0.074 Uiso 1 1 calc GR . . . .
C40 C -0.0274(6) 0.50713(13) 0.7961(4) 0.0447(13) Uani 1 1 d . . . . .
H40A H -0.061078 0.508124 0.726997 0.067 Uiso 1 1 calc GR . . . .
H40B H -0.097108 0.496299 0.836937 0.067 Uiso 1 1 calc GR . . . .
H40C H 0.058372 0.494006 0.800003 0.067 Uiso 1 1 calc GR . . . .
C41 C 0.0936(6) 0.55908(12) 0.6342(4) 0.0353(11) Uani 1 1 d . . . . .
C42 C 0.1517(6) 0.53396(14) 0.5756(4) 0.0435(13) Uani 1 1 d . . . . .
H42 H 0.215587 0.518502 0.605086 0.052 Uiso 1 1 calc R . . . .
C43 C 0.1182(7) 0.53112(16) 0.4753(4) 0.0525(16) Uani 1 1 d . . . . .
H43 H 0.159855 0.514251 0.435795 0.063 Uiso 1 1 calc R . . . .
C44 C 0.0232(7) 0.55330(15) 0.4341(4) 0.0540(16) Uani 1 1 d . . . . .
H44 H -0.001925 0.551177 0.365822 0.065 Uiso 1 1 calc R . . . .
C45 C -0.0360(7) 0.57831(16) 0.4889(4) 0.0521(16) Uani 1 1 d . . . . .
H45 H -0.099072 0.593715 0.458322 0.063 Uiso 1 1 calc R . . . .
C46 C -0.0031(6) 0.58100(14) 0.5897(4) 0.0443(13) Uani 1 1 d . . . . .
H46 H -0.046500 0.597780 0.628526 0.053 Uiso 1 1 calc R . . . .
B2 B 0.2761(5) 0.65685(14) 0.7701(4) 0.0282(11) 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 1.851(5) . ?
P1 C14 1.872(5) . ?
P1 C18 1.826(5) . ?
O1 C1 1.351(6) . ?
O1 B1 1.452(6) . ?
O2 C1 1.218(6) . ?
N1 C2 1.490(6) . ?
N1 C5 1.477(6) . ?
N1 B1 1.424(7) . ?
N2 C8 1.481(6) . ?
N2 C11 1.488(6) . ?
N2 B1 1.410(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.517(7) . ?
C2 C4 1.519(7) . ?
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 H5 1.0000 . ?
C5 C6 1.529(7) . ?
C5 C7 1.530(7) . ?
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 H8 1.0000 . ?
C8 C9 1.549(7) . ?
C8 C10 1.523(7) . ?
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 H11 1.0000 . ?
C11 C12 1.533(8) . ?
C11 C13 1.525(7) . ?
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 C15 1.530(8) . ?
C14 C16 1.537(7) . ?
C14 C17 1.519(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C19 1.393(9) . ?
C18 C23 1.378(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(10) . ?
C23 H23 0.9500 . ?
P2 C24 1.851(5) . ?
P2 C37 1.870(5) . ?
P2 C41 1.823(5) . ?
O3 C24 1.347(6) . ?
O3 B2 1.471(6) . ?
O4 C24 1.207(6) . ?
N3 C25 1.471(6) . ?
N3 C28 1.481(6) . ?
N3 B2 1.430(6) . ?
N4 C31 1.480(6) . ?
N4 C35 1.495(6) . ?
N4 B2 1.411(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.515(7) . ?
C25 C27 1.512(7) . ?
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 1.525(7) . ?
C28 C30 1.526(8) . ?
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 H31 1.0000 . ?
C31 C32 1.523(8) . ?
C31 C33 1.529(7) . ?
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 . ?
C34 C35 1.514(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.513(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.523(7) . ?
C37 C39 1.532(8) . ?
C37 C40 1.534(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.397(7) . ?
C41 C46 1.401(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(8) . ?
C46 H46 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
C1 P1 C14 103.0(2) . . ?
C18 P1 C1 100.5(2) . . ?
C18 P1 C14 106.4(3) . . ?
C1 O1 B1 118.3(4) . . ?
C5 N1 C2 115.4(4) . . ?
B1 N1 C2 123.0(4) . . ?
B1 N1 C5 121.1(4) . . ?
C8 N2 C11 113.8(4) . . ?
B1 N2 C8 121.1(4) . . ?
B1 N2 C11 125.1(4) . . ?
O1 C1 P1 112.6(3) . . ?
O2 C1 P1 125.6(4) . . ?
O2 C1 O1 121.5(4) . . ?
N1 C2 H2 106.8 . . ?
N1 C2 C3 109.9(4) . . ?
N1 C2 C4 115.6(4) . . ?
C3 C2 H2 106.8 . . ?
C3 C2 C4 110.6(4) . . ?
C4 C2 H2 106.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 106.7 . . ?
N1 C5 C6 114.2(4) . . ?
N1 C5 C7 112.1(4) . . ?
C6 C5 H5 106.7 . . ?
C6 C5 C7 110.1(4) . . ?
C7 C5 H5 106.7 . . ?
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 . . ?
N2 C8 H8 106.8 . . ?
N2 C8 C9 111.7(4) . . ?
N2 C8 C10 112.8(4) . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 111.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 106.4 . . ?
N2 C11 C12 112.1(4) . . ?
N2 C11 C13 111.6(4) . . ?
C12 C11 H11 106.4 . . ?
C13 C11 H11 106.4 . . ?
C13 C11 C12 113.2(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 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 . . ?
C15 C14 P1 105.1(4) . . ?
C15 C14 C16 109.6(5) . . ?
C16 C14 P1 105.4(4) . . ?
C17 C14 P1 117.2(4) . . ?
C17 C14 C15 110.5(5) . . ?
C17 C14 C16 108.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 124.4(5) . . ?
C23 C18 P1 117.5(5) . . ?
C23 C18 C19 118.1(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.4(8) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N1 B1 O1 118.8(5) . . ?
N2 B1 O1 116.2(4) . . ?
N2 B1 N1 124.9(5) . . ?
C24 P2 C37 103.4(2) . . ?
C41 P2 C24 104.1(2) . . ?
C41 P2 C37 105.4(2) . . ?
C24 O3 B2 116.9(4) . . ?
C25 N3 C28 116.0(4) . . ?
B2 N3 C25 123.3(4) . . ?
B2 N3 C28 120.3(4) . . ?
C31 N4 C35 115.0(4) . . ?
B2 N4 C31 119.9(4) . . ?
B2 N4 C35 125.1(4) . . ?
O3 C24 P2 114.3(3) . . ?
O4 C24 P2 123.6(4) . . ?
O4 C24 O3 121.8(4) . . ?
N3 C25 H25 106.0 . . ?
N3 C25 C26 109.7(4) . . ?
N3 C25 C27 116.5(4) . . ?
C26 C25 H25 106.0 . . ?
C27 C25 H25 106.0 . . ?
C27 C25 C26 111.9(5) . . ?
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 . . ?
N3 C28 H28 106.8 . . ?
N3 C28 C29 111.5(4) . . ?
N3 C28 C30 114.0(4) . . ?
C29 C28 H28 106.8 . . ?
C29 C28 C30 110.4(4) . . ?
C30 C28 H28 106.8 . . ?
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 . . ?
N4 C31 H31 106.8 . . ?
N4 C31 C32 113.0(4) . . ?
N4 C31 C33 111.9(4) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 111.1(5) . . ?
C33 C31 H31 106.8 . . ?
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 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N4 C35 C34 112.8(4) . . ?
N4 C35 H35 105.7 . . ?
N4 C35 C36 112.5(4) . . ?
C34 C35 H35 105.7 . . ?
C36 C35 C34 113.7(4) . . ?
C36 C35 H35 105.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P2 106.7(4) . . ?
C38 C37 C39 109.9(5) . . ?
C38 C37 C40 109.7(4) . . ?
C39 C37 P2 115.0(4) . . ?
C39 C37 C40 109.2(5) . . ?
C40 C37 P2 106.1(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P2 115.3(4) . . ?
C42 C41 C46 118.3(5) . . ?
C46 C41 P2 126.3(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(6) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.5(6) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(6) . . ?
C45 C46 H46 119.9 . . ?
N3 B2 O3 118.5(4) . . ?
N4 B2 O3 115.9(4) . . ?
N4 B2 N3 125.5(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
P1 C18 C19 C20 -178.1(5) . . . . ?
P1 C18 C23 C22 177.1(5) . . . . ?
C1 P1 C14 C15 72.8(4) . . . . ?
C1 P1 C14 C16 -171.4(4) . . . . ?
C1 P1 C14 C17 -50.4(5) . . . . ?
C1 P1 C18 C19 45.1(5) . . . . ?
C1 P1 C18 C23 -132.9(5) . . . . ?
C1 O1 B1 N1 -68.1(6) . . . . ?
C1 O1 B1 N2 116.8(5) . . . . ?
C2 N1 C5 C6 -61.2(6) . . . . ?
C2 N1 C5 C7 64.9(5) . . . . ?
C2 N1 B1 O1 -40.7(7) . . . . ?
C2 N1 B1 N2 133.9(5) . . . . ?
C5 N1 C2 C3 131.5(5) . . . . ?
C5 N1 C2 C4 -102.4(5) . . . . ?
C5 N1 B1 O1 130.7(5) . . . . ?
C5 N1 B1 N2 -54.7(7) . . . . ?
C8 N2 C11 C12 -112.6(5) . . . . ?
C8 N2 C11 C13 119.1(5) . . . . ?
C8 N2 B1 O1 164.1(4) . . . . ?
C8 N2 B1 N1 -10.6(7) . . . . ?
C11 N2 C8 C9 -66.8(5) . . . . ?
C11 N2 C8 C10 59.7(6) . . . . ?
C11 N2 B1 O1 -14.2(7) . . . . ?
C11 N2 B1 N1 171.1(4) . . . . ?
C14 P1 C1 O1 169.8(3) . . . . ?
C14 P1 C1 O2 -15.9(5) . . . . ?
C14 P1 C18 C19 -61.9(5) . . . . ?
C14 P1 C18 C23 120.1(5) . . . . ?
C18 P1 C1 O1 60.0(4) . . . . ?
C18 P1 C1 O2 -125.7(5) . . . . ?
C18 P1 C14 C15 178.0(4) . . . . ?
C18 P1 C14 C16 -66.2(5) . . . . ?
C18 P1 C14 C17 54.9(5) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C19 C18 C23 C22 -1.1(9) . . . . ?
C19 C20 C21 C22 1.1(12) . . . . ?
C20 C21 C22 C23 -2.3(12) . . . . ?
C21 C22 C23 C18 2.3(10) . . . . ?
C23 C18 C19 C20 -0.2(9) . . . . ?
B1 O1 C1 P1 163.8(3) . . . . ?
B1 O1 C1 O2 -10.8(7) . . . . ?
B1 N1 C2 C3 -56.6(6) . . . . ?
B1 N1 C2 C4 69.4(6) . . . . ?
B1 N1 C5 C6 126.8(5) . . . . ?
B1 N1 C5 C7 -107.1(5) . . . . ?
B1 N2 C8 C9 114.8(5) . . . . ?
B1 N2 C8 C10 -118.7(5) . . . . ?
B1 N2 C11 C12 65.7(6) . . . . ?
B1 N2 C11 C13 -62.5(6) . . . . ?
P2 C41 C42 C43 -179.6(5) . . . . ?
P2 C41 C46 C45 179.3(4) . . . . ?
C24 P2 C37 C38 -72.8(4) . . . . ?
C24 P2 C37 C39 49.4(4) . . . . ?
C24 P2 C37 C40 170.2(4) . . . . ?
C24 P2 C41 C42 144.2(4) . . . . ?
C24 P2 C41 C46 -37.2(5) . . . . ?
C24 O3 B2 N3 69.0(5) . . . . ?
C24 O3 B2 N4 -115.2(5) . . . . ?
C25 N3 C28 C29 -64.9(5) . . . . ?
C25 N3 C28 C30 61.0(6) . . . . ?
C25 N3 B2 O3 41.4(7) . . . . ?
C25 N3 B2 N4 -134.0(5) . . . . ?
C28 N3 C25 C26 -129.3(5) . . . . ?
C28 N3 C25 C27 102.4(5) . . . . ?
C28 N3 B2 O3 -130.8(5) . . . . ?
C28 N3 B2 N4 53.8(7) . . . . ?
C31 N4 C35 C34 -121.2(5) . . . . ?
C31 N4 C35 C36 108.6(5) . . . . ?
C31 N4 B2 O3 -163.0(4) . . . . ?
C31 N4 B2 N3 12.5(7) . . . . ?
C35 N4 C31 C32 67.9(5) . . . . ?
C35 N4 C31 C33 -58.5(6) . . . . ?
C35 N4 B2 O3 14.8(7) . . . . ?
C35 N4 B2 N3 -169.7(4) . . . . ?
C37 P2 C24 O3 -159.7(3) . . . . ?
C37 P2 C24 O4 27.1(5) . . . . ?
C37 P2 C41 C42 -107.3(4) . . . . ?
C37 P2 C41 C46 71.2(5) . . . . ?
C41 P2 C24 O3 -49.8(4) . . . . ?
C41 P2 C24 O4 137.0(4) . . . . ?
C41 P2 C37 C38 178.3(4) . . . . ?
C41 P2 C37 C39 -59.5(4) . . . . ?
C41 P2 C37 C40 61.3(4) . . . . ?
C41 C42 C43 C44 -1.4(9) . . . . ?
C42 C41 C46 C45 -2.2(8) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C43 C44 C45 C46 -2.0(10) . . . . ?
C44 C45 C46 C41 2.3(9) . . . . ?
C46 C41 C42 C43 1.7(8) . . . . ?
B2 O3 C24 P2 -160.2(3) . . . . ?
B2 O3 C24 O4 13.1(6) . . . . ?
B2 N3 C25 C26 58.3(6) . . . . ?
B2 N3 C25 C27 -70.1(6) . . . . ?
B2 N3 C28 C29 107.9(5) . . . . ?
B2 N3 C28 C30 -126.3(5) . . . . ?
B2 N4 C31 C32 -114.1(5) . . . . ?
B2 N4 C31 C33 119.6(5) . . . . ?
B2 N4 C35 C34 60.9(6) . . . . ?
B2 N4 C35 C36 -69.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(14)
2 0.12(8)
3 0.12(8)
4 0.12(8)

# start Validation Reply Form
_vrf_PLAT910_2a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: The alert is risen after non-merohedral twinning handling.
It was absent in earlier CHECKCIF reports and now appeared probably due 
to difficulties in splitting of some intensities into individual's 
contributions.
;

# end Validation Reply Form


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_1a
_database_code_depnum_ccdc_archive 'CCDC 1906500'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-29
_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         'C21 H46 B N2 O2 P'
_chemical_formula_sum            'C21 H46 B N2 O2 P'
_chemical_formula_weight         400.38
_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'
O O 0.0106 0.0060 '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                   8.0693(3)
_cell_length_b                   9.6703(3)
_cell_length_c                   18.1095(6)
_cell_angle_alpha                99.245(3)
_cell_angle_beta                 93.689(3)
_cell_angle_gamma                113.906(3)
_cell_volume                     1261.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26358
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.125
_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    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.207
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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                5753
_reflns_number_total             6782
_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         0.525
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.050
_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     258
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.031
_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)+(0.0610P)²+0.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1159
_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:
 C2(H2), C5(H5), C8(H8), C11(H11)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C10(H10A,
 H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_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 0.76340(4) 0.85134(3) 0.18470(2) 0.01902(8) Uani 1 1 d . . . . .
O1 O 0.54793(11) 0.62476(9) 0.25668(4) 0.02037(16) Uani 1 1 d . . . . .
O2 O 0.42558(12) 0.77857(11) 0.22243(5) 0.02542(18) Uani 1 1 d . . . . .
N1 N 0.27766(14) 0.41963(11) 0.28586(5) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.43318(13) 0.67615(11) 0.37760(5) 0.01940(19) Uani 1 1 d . . . . .
C2 C 0.23761(18) 0.31947(13) 0.20967(7) 0.0253(2) Uani 1 1 d . . . . .
H2 H 0.128838 0.221718 0.210766 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3927(2) 0.27328(16) 0.19151(9) 0.0359(3) Uani 1 1 d . . . . .
H4A H 0.503153 0.365817 0.190020 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.356730 0.202169 0.142261 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.417650 0.222200 0.230610 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.1824(2) 0.38840(16) 0.14772(7) 0.0354(3) Uani 1 1 d . . . . .
H3A H 0.081013 0.414302 0.160890 0.053 Uiso 1 1 calc GR . . . .
H3B H 0.143407 0.313073 0.099725 0.053 Uiso 1 1 calc GR . . . .
H3C H 0.287103 0.482177 0.142656 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.17220(18) 0.34114(13) 0.34239(7) 0.0262(3) Uani 1 1 d . . . . .
H5 H 0.216440 0.417059 0.391717 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2079(2) 0.20176(15) 0.35380(8) 0.0357(3) Uani 1 1 d . . . . .
H7A H 0.161442 0.122381 0.307175 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.145370 0.159506 0.395089 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.339936 0.234068 0.366456 0.054 Uiso 1 1 calc GR . . . .
C6 C -0.03323(19) 0.29590(16) 0.32429(8) 0.0341(3) Uani 1 1 d . . . . .
H6A H -0.052300 0.385622 0.314618 0.051 Uiso 1 1 calc GR . . . .
H6B H -0.093947 0.260784 0.367269 0.051 Uiso 1 1 calc GR . . . .
H6C H -0.084957 0.212318 0.279376 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.27827(16) 0.70723(13) 0.40122(6) 0.0214(2) Uani 1 1 d . . . . .
H8 H 0.167168 0.633479 0.364910 0.026 Uiso 1 1 calc R . . . .
C10 C 0.30123(19) 0.87034(14) 0.39589(7) 0.0277(3) Uani 1 1 d . . . . .
H10A H 0.402362 0.946348 0.433982 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.187848 0.880540 0.404885 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.328167 0.888526 0.345406 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.23711(18) 0.67952(15) 0.48051(7) 0.0280(3) Uani 1 1 d . . . . .
H9A H 0.225674 0.576236 0.484520 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.122240 0.687225 0.489187 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.337150 0.757417 0.518446 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.61292(16) 0.76749(14) 0.42454(6) 0.0243(2) Uani 1 1 d . . . . .
H11 H 0.588353 0.804733 0.475651 0.029 Uiso 1 1 calc R . . . .
C12 C 0.74083(19) 0.91141(16) 0.39773(8) 0.0332(3) Uani 1 1 d . . . . .
H12A H 0.790977 0.879801 0.353555 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.841278 0.977199 0.438475 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.671931 0.969141 0.384034 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.7093(2) 0.66392(19) 0.43527(8) 0.0357(3) Uani 1 1 d . . . . .
H13A H 0.632448 0.579870 0.458650 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.826833 0.724836 0.468022 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.730789 0.620413 0.386023 0.054 Uiso 1 1 calc GR . . . .
C1 C 0.55111(15) 0.73968(13) 0.22287(6) 0.0199(2) Uani 1 1 d . . . . .
C18 C 0.88314(16) 0.72154(14) 0.15959(7) 0.0232(2) Uani 1 1 d . . . . .
C21 C 0.7811(2) 0.57910(16) 0.09635(8) 0.0318(3) Uani 1 1 d . . . . .
H21A H 0.659448 0.518347 0.108619 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.850258 0.515775 0.091249 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.768133 0.611895 0.048667 0.048 Uiso 1 1 calc GR . . . .
C20 C 1.06929(18) 0.82378(18) 0.13845(9) 0.0352(3) Uani 1 1 d . . . . .
H20A H 1.049776 0.853060 0.090384 0.053 Uiso 1 1 calc GR . . . .
H20B H 1.145225 0.766245 0.133389 0.053 Uiso 1 1 calc GR . . . .
H20C H 1.131319 0.917096 0.178141 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.92622(18) 0.67170(16) 0.23223(7) 0.0296(3) Uani 1 1 d . . . . .
H19A H 0.974257 0.761234 0.274399 0.044 Uiso 1 1 calc GR . . . .
H19B H 1.017796 0.630078 0.225296 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.814072 0.592015 0.243283 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.65714(16) 0.88577(13) 0.09711(6) 0.0214(2) Uani 1 1 d . . . . .
C17 C 0.60287(19) 1.01843(15) 0.12501(8) 0.0295(3) Uani 1 1 d . . . . .
H17A H 0.514053 0.987179 0.160362 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.547921 1.042427 0.081782 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.712059 1.110169 0.150663 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.48969(17) 0.74702(15) 0.05106(7) 0.0272(2) Uani 1 1 d . . . . .
H16A H 0.524122 0.662403 0.033389 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.444880 0.777058 0.007468 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.392947 0.712832 0.082872 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.80339(18) 0.94373(16) 0.04528(7) 0.0292(3) Uani 1 1 d . . . . .
H15A H 0.915516 1.025924 0.075272 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.758018 0.984218 0.006185 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.829874 0.858012 0.021351 0.044 Uiso 1 1 calc GR . . . .
B1 B 0.41182(17) 0.57302(14) 0.30731(7) 0.0197(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 1.8631(12) . ?
P1 C18 1.8898(12) . ?
P1 C14 1.8943(12) . ?
O1 C1 1.3443(14) . ?
O1 B1 1.4592(14) . ?
O2 C1 1.2150(14) . ?
N1 C2 1.4852(14) . ?
N1 C5 1.4787(14) . ?
N1 B1 1.4077(15) . ?
N2 C8 1.4723(15) . ?
N2 C11 1.4724(15) . ?
N2 B1 1.4383(15) . ?
C2 H2 1.0000 . ?
C2 C4 1.5270(19) . ?
C2 C3 1.5226(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C7 1.5292(19) . ?
C5 C6 1.531(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C10 1.5314(17) . ?
C8 C9 1.5351(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.5345(18) . ?
C11 C13 1.5233(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 C21 1.5294(17) . ?
C18 C20 1.5401(17) . ?
C18 C19 1.5376(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 C17 1.5387(17) . ?
C14 C16 1.5321(16) . ?
C14 C15 1.5373(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 C18 108.13(5) . . ?
C1 P1 C14 99.46(5) . . ?
C18 P1 C14 111.52(5) . . ?
C1 O1 B1 117.42(9) . . ?
C5 N1 C2 114.17(9) . . ?
B1 N1 C2 125.34(10) . . ?
B1 N1 C5 120.33(9) . . ?
C8 N2 C11 117.07(9) . . ?
B1 N2 C8 120.68(9) . . ?
B1 N2 C11 121.93(10) . . ?
N1 C2 H2 106.4 . . ?
N1 C2 C4 112.51(11) . . ?
N1 C2 C3 112.61(10) . . ?
C4 C2 H2 106.4 . . ?
C3 C2 H2 106.4 . . ?
C3 C2 C4 111.97(11) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 H5 106.9 . . ?
N1 C5 C7 112.13(11) . . ?
N1 C5 C6 112.59(11) . . ?
C7 C5 H5 106.9 . . ?
C7 C5 C6 111.00(11) . . ?
C6 C5 H5 106.9 . . ?
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 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 . . ?
N2 C8 H8 106.8 . . ?
N2 C8 C10 112.44(10) . . ?
N2 C8 C9 114.23(10) . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 109.31(10) . . ?
C9 C8 H8 106.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C11 H11 106.6 . . ?
N2 C11 C12 116.09(10) . . ?
N2 C11 C13 110.02(10) . . ?
C12 C11 H11 106.6 . . ?
C13 C11 H11 106.6 . . ?
C13 C11 C12 110.39(11) . . ?
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 . . ?
O1 C1 P1 118.16(8) . . ?
O2 C1 P1 120.32(9) . . ?
O2 C1 O1 121.25(10) . . ?
C21 C18 P1 116.50(9) . . ?
C21 C18 C20 109.97(11) . . ?
C21 C18 C19 109.84(11) . . ?
C20 C18 P1 106.46(9) . . ?
C19 C18 P1 107.34(8) . . ?
C19 C18 C20 106.20(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C14 P1 105.70(8) . . ?
C16 C14 P1 115.95(8) . . ?
C16 C14 C17 109.45(10) . . ?
C16 C14 C15 108.85(10) . . ?
C15 C14 P1 109.26(8) . . ?
C15 C14 C17 107.29(10) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 B1 O1 116.57(10) . . ?
N1 B1 N2 124.96(10) . . ?
N2 B1 O1 118.24(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
C2 N1 C5 C7 59.40(14) . . . . ?
C2 N1 C5 C6 -66.63(13) . . . . ?
C2 N1 B1 O1 -14.60(17) . . . . ?
C2 N1 B1 N2 171.00(11) . . . . ?
C5 N1 C2 C4 -106.63(12) . . . . ?
C5 N1 C2 C3 125.69(12) . . . . ?
C5 N1 B1 O1 160.71(10) . . . . ?
C5 N1 B1 N2 -13.69(18) . . . . ?
C8 N2 C11 C12 -95.99(13) . . . . ?
C8 N2 C11 C13 137.76(11) . . . . ?
C8 N2 B1 O1 131.13(11) . . . . ?
C8 N2 B1 N1 -54.55(17) . . . . ?
C11 N2 C8 C10 65.32(13) . . . . ?
C11 N2 C8 C9 -60.00(13) . . . . ?
C11 N2 B1 O1 -42.05(16) . . . . ?
C11 N2 B1 N1 132.26(13) . . . . ?
C1 P1 C18 C21 64.32(11) . . . . ?
C1 P1 C18 C20 -172.64(8) . . . . ?
C1 P1 C18 C19 -59.25(9) . . . . ?
C1 P1 C14 C17 78.10(8) . . . . ?
C1 P1 C14 C16 -43.32(10) . . . . ?
C1 P1 C14 C15 -166.73(8) . . . . ?
C1 O1 B1 N1 116.21(12) . . . . ?
C1 O1 B1 N2 -69.00(14) . . . . ?
C18 P1 C1 O1 27.40(10) . . . . ?
C18 P1 C1 O2 -158.45(9) . . . . ?
C18 P1 C14 C17 -168.02(8) . . . . ?
C18 P1 C14 C16 70.56(10) . . . . ?
C18 P1 C14 C15 -52.85(10) . . . . ?
C14 P1 C1 O1 143.87(8) . . . . ?
C14 P1 C1 O2 -41.97(10) . . . . ?
C14 P1 C18 C21 -44.04(11) . . . . ?
C14 P1 C18 C20 79.00(9) . . . . ?
C14 P1 C18 C19 -167.61(8) . . . . ?
B1 O1 C1 P1 160.17(8) . . . . ?
B1 O1 C1 O2 -13.93(15) . . . . ?
B1 N1 C2 C4 68.92(15) . . . . ?
B1 N1 C2 C3 -58.76(17) . . . . ?
B1 N1 C5 C7 -116.40(12) . . . . ?
B1 N1 C5 C6 117.57(12) . . . . ?
B1 N2 C8 C10 -108.19(12) . . . . ?
B1 N2 C8 C9 126.49(11) . . . . ?
B1 N2 C11 C12 77.43(14) . . . . ?
B1 N2 C11 C13 -48.82(15) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1906499'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-08
_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         'C24 H38 B N2 P'
_chemical_formula_sum            'C24 H38 B N2 P'
_chemical_formula_weight         396.34
_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                   10.2850(10)
_cell_length_b                   10.3928(10)
_cell_length_c                   11.6466(15)
_cell_angle_alpha                103.370(9)
_cell_angle_beta                 96.366(9)
_cell_angle_gamma                91.470(8)
_cell_volume                     1202.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22238
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.5361
_exptl_absorpt_correction_type   multi-scan
_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. Afterwards scaling of reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Finally a spherical absorption correction was done within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_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                5629
_reflns_number_total             6461
_reflns_special_details          'reflections 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 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         0.322
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.023
_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)+(0.0429P)²+0.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0898
_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), C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.34884(2) 0.39595(2) 0.65638(2) 0.01818(7) Uani 1 1 d . . . . .
N1 N 0.15864(8) 0.25895(8) 0.77040(7) 0.01788(15) Uani 1 1 d . . . . .
N2 N 0.37877(7) 0.16178(8) 0.75342(7) 0.01819(16) Uani 1 1 d . . . . .
C1 C 0.04584(9) 0.27999(9) 0.68815(9) 0.01983(18) Uani 1 1 d . . . . .
H1 H 0.083769 0.320610 0.628513 0.024 Uiso 1 1 calc R . . . .
C2 C -0.05323(10) 0.37679(11) 0.74187(10) 0.0256(2) Uani 1 1 d . . . . .
H2A H -0.097883 0.339698 0.797976 0.038 Uiso 1 1 calc GR . . . .
H2B H -0.117839 0.391371 0.678317 0.038 Uiso 1 1 calc GR . . . .
H2C H -0.007378 0.461256 0.783713 0.038 Uiso 1 1 calc GR . . . .
C3 C -0.02386(10) 0.14902(11) 0.61676(10) 0.0281(2) Uani 1 1 d . . . . .
H3A H 0.041349 0.087050 0.586196 0.042 Uiso 1 1 calc GR . . . .
H3B H -0.082754 0.165378 0.550110 0.042 Uiso 1 1 calc GR . . . .
H3C H -0.074718 0.110945 0.668361 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.14196(10) 0.23585(10) 0.88875(9) 0.02258(19) Uani 1 1 d . . . . .
H4 H 0.225805 0.199476 0.916165 0.027 Uiso 1 1 calc R . . . .
C5 C 0.12812(12) 0.36417(11) 0.98196(10) 0.0295(2) Uani 1 1 d . . . . .
H5A H 0.198890 0.428646 0.980792 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.133233 0.345317 1.060942 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.043397 0.400552 0.963724 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.03374(12) 0.13292(11) 0.89179(11) 0.0316(2) Uani 1 1 d . . . . .
H6A H -0.051989 0.166523 0.872024 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.039110 0.116079 0.971526 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.044920 0.050354 0.833761 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.33116(9) 0.02953(9) 0.76429(9) 0.01982(18) Uani 1 1 d . . . . .
H7 H 0.233749 0.031019 0.762124 0.024 Uiso 1 1 calc R . . . .
C8 C 0.35974(10) -0.08061(10) 0.65948(10) 0.0259(2) Uani 1 1 d . . . . .
H8A H 0.320077 -0.061757 0.585056 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.322783 -0.165460 0.667590 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.454694 -0.085197 0.658617 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.38416(11) -0.00317(11) 0.88167(10) 0.0282(2) Uani 1 1 d . . . . .
H9A H 0.476892 -0.022274 0.880629 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.334630 -0.080761 0.891865 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.374901 0.072572 0.947715 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.52388(9) 0.17782(10) 0.76257(9) 0.02267(19) Uani 1 1 d . . . . .
H10 H 0.558087 0.096888 0.785426 0.027 Uiso 1 1 calc R . . . .
C11 C 0.57752(10) 0.18153(12) 0.64606(10) 0.0284(2) Uani 1 1 d . . . . .
H11A H 0.533484 0.110566 0.581900 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.671933 0.169059 0.654348 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.561551 0.267342 0.627236 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.57790(11) 0.29457(13) 0.86393(10) 0.0317(2) Uani 1 1 d . . . . .
H12A H 0.548027 0.377280 0.845861 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.673862 0.296829 0.873009 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.546469 0.284525 0.937952 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.23660(9) 0.52917(9) 0.69088(9) 0.01950(18) Uani 1 1 d . . . . .
C14 C 0.24711(10) 0.59863(10) 0.81015(9) 0.02313(19) Uani 1 1 d . . . . .
H14 H 0.311719 0.576107 0.866038 0.028 Uiso 1 1 calc R . . . .
C15 C 0.16495(11) 0.69982(10) 0.84841(10) 0.0269(2) Uani 1 1 d . . . . .
H15 H 0.172269 0.744271 0.930056 0.032 Uiso 1 1 calc R . . . .
C16 C 0.07229(11) 0.73589(10) 0.76734(11) 0.0281(2) Uani 1 1 d . . . . .
H16 H 0.015536 0.804623 0.793178 0.034 Uiso 1 1 calc R . . . .
C17 C 0.06306(10) 0.67087(11) 0.64824(10) 0.0268(2) Uani 1 1 d . . . . .
H17 H 0.000798 0.696452 0.592239 0.032 Uiso 1 1 calc R . . . .
C18 C 0.14436(10) 0.56831(10) 0.61005(9) 0.02311(19) Uani 1 1 d . . . . .
H18 H 0.136973 0.524587 0.528214 0.028 Uiso 1 1 calc R . . . .
C19 C 0.31523(9) 0.32786(10) 0.49582(9) 0.01992(18) Uani 1 1 d . . . . .
C20 C 0.27126(9) 0.19636(10) 0.44512(9) 0.02186(19) Uani 1 1 d . . . . .
H20 H 0.248987 0.140739 0.495022 0.026 Uiso 1 1 calc R . . . .
C21 C 0.25963(10) 0.14572(11) 0.32252(9) 0.0256(2) Uani 1 1 d . . . . .
H21 H 0.230401 0.055923 0.289720 0.031 Uiso 1 1 calc R . . . .
C22 C 0.29048(11) 0.22563(12) 0.24820(9) 0.0286(2) Uani 1 1 d . . . . .
H22 H 0.282198 0.191009 0.164616 0.034 Uiso 1 1 calc R . . . .
C23 C 0.33352(12) 0.35644(12) 0.29665(10) 0.0314(2) Uani 1 1 d . . . . .
H23 H 0.353886 0.411939 0.246032 0.038 Uiso 1 1 calc R . . . .
C24 C 0.34696(11) 0.40663(11) 0.41896(9) 0.0264(2) Uani 1 1 d . . . . .
H24 H 0.378210 0.495946 0.451155 0.032 Uiso 1 1 calc R . . . .
B1 B 0.28744(10) 0.25694(10) 0.73236(9) 0.01722(19) 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 C13 1.8271(10) . ?
P1 C19 1.8301(10) . ?
P1 B1 1.9844(11) . ?
N1 C1 1.4747(12) . ?
N1 C4 1.4800(12) . ?
N1 B1 1.4418(12) . ?
N2 C7 1.4849(12) . ?
N2 C10 1.4867(12) . ?
N2 B1 1.4245(13) . ?
C1 H1 1.0000 . ?
C1 C2 1.5313(13) . ?
C1 C3 1.5337(14) . ?
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 1.5336(14) . ?
C4 C6 1.5328(15) . ?
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 1.5288(14) . ?
C7 C9 1.5299(14) . ?
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 H10 1.0000 . ?
C10 C11 1.5285(15) . ?
C10 C12 1.5271(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4005(14) . ?
C13 C18 1.3967(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.3896(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3867(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3869(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3936(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.3989(14) . ?
C19 C24 1.4029(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.3933(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.3854(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3862(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3891(15) . ?
C24 H24 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
C13 P1 C19 105.62(5) . . ?
C13 P1 B1 105.09(4) . . ?
C19 P1 B1 106.23(5) . . ?
C1 N1 C4 121.61(8) . . ?
B1 N1 C1 118.78(8) . . ?
B1 N1 C4 119.59(8) . . ?
C7 N2 C10 113.43(7) . . ?
B1 N2 C7 120.02(8) . . ?
B1 N2 C10 126.52(8) . . ?
N1 C1 H1 105.6 . . ?
N1 C1 C2 116.34(8) . . ?
N1 C1 C3 112.11(8) . . ?
C2 C1 H1 105.6 . . ?
C2 C1 C3 110.70(8) . . ?
C3 C1 H1 105.6 . . ?
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 105.6 . . ?
N1 C4 C5 112.90(8) . . ?
N1 C4 C6 116.12(9) . . ?
C5 C4 H4 105.6 . . ?
C6 C4 H4 105.6 . . ?
C6 C4 C5 109.99(9) . . ?
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 . . ?
N2 C7 H7 107.0 . . ?
N2 C7 C8 111.88(8) . . ?
N2 C7 C9 113.32(8) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C9 110.15(8) . . ?
C9 C7 H7 107.0 . . ?
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 . . ?
N2 C10 H10 105.9 . . ?
N2 C10 C11 114.73(8) . . ?
N2 C10 C12 111.47(8) . . ?
C11 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
C12 C10 C11 112.27(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 115.75(7) . . ?
C18 C13 P1 126.31(8) . . ?
C18 C13 C14 117.94(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.34(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.96(10) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.51(10) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.55(10) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.66(10) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P1 123.24(7) . . ?
C20 C19 C24 117.67(9) . . ?
C24 C19 P1 118.78(8) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.99(10) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.35(10) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.55(10) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.21(10) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.21(10) . . ?
C23 C24 H24 119.4 . . ?
N1 B1 P1 120.55(7) . . ?
N2 B1 P1 116.94(7) . . ?
N2 B1 N1 122.40(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 C13 C14 C15 -178.26(8) . . . . ?
P1 C13 C18 C17 179.16(8) . . . . ?
P1 C19 C20 C21 -173.50(8) . . . . ?
P1 C19 C24 C23 174.72(9) . . . . ?
C1 N1 C4 C5 -80.80(11) . . . . ?
C1 N1 C4 C6 47.54(12) . . . . ?
C1 N1 B1 P1 47.06(11) . . . . ?
C1 N1 B1 N2 -136.83(9) . . . . ?
C4 N1 C1 C2 45.95(12) . . . . ?
C4 N1 C1 C3 -82.86(11) . . . . ?
C4 N1 B1 P1 -134.83(8) . . . . ?
C4 N1 B1 N2 41.27(13) . . . . ?
C7 N2 C10 C11 108.86(10) . . . . ?
C7 N2 C10 C12 -122.12(9) . . . . ?
C7 N2 B1 P1 -156.10(7) . . . . ?
C7 N2 B1 N1 27.66(13) . . . . ?
C10 N2 C7 C8 -66.52(10) . . . . ?
C10 N2 C7 C9 58.75(10) . . . . ?
C10 N2 B1 P1 21.70(12) . . . . ?
C10 N2 B1 N1 -154.54(9) . . . . ?
C13 P1 C19 C20 -118.87(8) . . . . ?
C13 P1 C19 C24 67.64(9) . . . . ?
C13 C14 C15 C16 -1.54(16) . . . . ?
C14 C13 C18 C17 -1.84(15) . . . . ?
C14 C15 C16 C17 -0.41(16) . . . . ?
C15 C16 C17 C18 1.18(16) . . . . ?
C16 C17 C18 C13 -0.03(16) . . . . ?
C18 C13 C14 C15 2.63(15) . . . . ?
C19 P1 C13 C14 -178.53(7) . . . . ?
C19 P1 C13 C18 0.49(10) . . . . ?
C19 C20 C21 C22 -0.60(15) . . . . ?
C20 C19 C24 C23 0.86(15) . . . . ?
C20 C21 C22 C23 0.22(16) . . . . ?
C21 C22 C23 C24 0.69(17) . . . . ?
C22 C23 C24 C19 -1.25(17) . . . . ?
C24 C19 C20 C21 0.06(14) . . . . ?
B1 P1 C13 C14 69.38(8) . . . . ?
B1 P1 C13 C18 -111.59(9) . . . . ?
B1 P1 C19 C20 -7.59(9) . . . . ?
B1 P1 C19 C24 178.92(8) . . . . ?
B1 N1 C1 C2 -135.98(9) . . . . ?
B1 N1 C1 C3 95.20(10) . . . . ?
B1 N1 C4 C5 101.15(11) . . . . ?
B1 N1 C4 C6 -130.51(10) . . . . ?
B1 N2 C7 C8 111.55(10) . . . . ?
B1 N2 C7 C9 -123.18(9) . . . . ?
B1 N2 C10 C11 -69.06(13) . . . . ?
B1 N2 C10 C12 59.95(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
