# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_g594a_mn
_database_code_depnum_ccdc_archive 'CCDC 2133603'
loop_
_audit_author_name
_audit_author_address
'Nicholas Birchall'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,3-bis(2,6-diisopropylphenyl)-2-((1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene)phosphaneyl)-2,3-dihydro-1H-1,3,2-diazaborole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H44 B N4 P'
_chemical_formula_sum            'C31 H44 B N4 P'
_chemical_formula_weight         514.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

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

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

_cell_length_a                   13.1468(5)
_cell_length_b                   12.2571(5)
_cell_length_c                   19.3695(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.993(2)
_cell_angle_gamma                90
_cell_volume                     3053.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    3686
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      26.41

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.209
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24668
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6277
_reflns_number_gt                3686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
One iPr-moiety and the P-imidazol moiety are disordered. Use of constraints
(EADP) and restraints (SADI, FLAT) and a general RIGU restraint 
for the refinement. Occupance determined from free refinement at the
isotropic stage and then fixed. Disordered C- and N-atoms refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+2.6974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6277
_refine_ls_number_parameters     329
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.29003(15) 1.13559(17) 0.16155(11) 0.0277(5) Uani 1 1 d . U . . .
N2 N 0.33195(15) 0.97060(17) 0.21158(11) 0.0269(5) Uani 1 1 d . U . . .
B1 B 0.2439(2) 1.0387(2) 0.18412(15) 0.0258(6) Uani 1 1 d D U . . .
C1 C 0.3981(2) 1.1230(2) 0.17697(19) 0.0481(9) Uani 1 1 d . U . . .
H1 H 0.4466 1.1757 0.1678 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4225(2) 1.0259(2) 0.20639(19) 0.0464(8) Uani 1 1 d . U . . .
H2 H 0.4911 0.9985 0.2215 0.056 Uiso 1 1 calc R U . . .
C3 C 0.24513(19) 1.2232(2) 0.11695(14) 0.0291(6) Uani 1 1 d . U . . .
C4 C 0.20491(19) 1.3141(2) 0.14622(15) 0.0318(6) Uani 1 1 d D U . . .
C5 C 0.2141(2) 1.3223(2) 0.22518(15) 0.0364(7) Uani 1 1 d D U . . .
H5 H 0.1970 1.2492 0.2426 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3259(2) 1.3497(3) 0.26126(16) 0.0456(8) Uani 1 1 d D U . . .
H6A H 0.3310 1.3548 0.3124 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3726 1.2922 0.2512 0.068 Uiso 1 1 calc R U . . .
H6C H 0.3459 1.4196 0.2434 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1404(3) 1.4058(3) 0.2472(2) 0.0663(11) Uani 1 1 d D U . . .
H7A H 0.1505 1.4068 0.2987 0.099 Uiso 1 1 calc R U . . .
H7B H 0.1551 1.4783 0.2303 0.099 Uiso 1 1 calc R U . . .
H7C H 0.0683 1.3857 0.2266 0.099 Uiso 1 1 calc R U . . .
C8 C 0.1606(2) 1.3971(3) 0.1013(2) 0.0547(9) Uani 1 1 d . U . . .
H8 H 0.1311 1.4580 0.1203 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1580(3) 1.3938(4) 0.0311(2) 0.0787(13) Uani 1 1 d . U . . .
H9 H 0.1279 1.4523 0.0017 0.094 Uiso 1 1 calc R U . . .
C10 C 0.1986(3) 1.3069(4) 0.00284(19) 0.0742(12) Uani 1 1 d . U . . .
H10 H 0.1965 1.3059 -0.0465 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2440(3) 1.2173(3) 0.04464(16) 0.0509(8) Uani 1 1 d D U . . .
C12 C 0.2874(3) 1.1223(4) 0.0119(2) 0.0778(13) Uani 1 1 d D U . . .
H12 H 0.3046 1.0579 0.0439 0.093 Uiso 0.56 1 calc R U P A 1
H12' H 0.3046 1.0774 0.0559 0.093 Uiso 0.44 1 calc R U P B 2
C13 C 0.2031(5) 1.0976(6) -0.0591(3) 0.0653(15) Uiso 0.56 1 d D . P C 1
H13A H 0.2265 1.0356 -0.0837 0.098 Uiso 0.56 1 calc R U P C 1
H13B H 0.1361 1.0801 -0.0471 0.098 Uiso 0.56 1 calc R U P C 1
H13C H 0.1953 1.1619 -0.0897 0.098 Uiso 0.56 1 calc R U P C 1
C14 C 0.3796(4) 1.1645(6) -0.0191(4) 0.0635(15) Uiso 0.56 1 d D . P C 1
H14A H 0.4097 1.1038 -0.0410 0.095 Uiso 0.56 1 calc R U P C 1
H14B H 0.3548 1.2205 -0.0547 0.095 Uiso 0.56 1 calc R U P C 1
H14C H 0.4327 1.1958 0.0188 0.095 Uiso 0.56 1 calc R U P C 1
C13' C 0.2271(6) 1.0366(6) -0.0327(4) 0.0653(15) Uiso 0.44 1 d D . P C 2
H13D H 0.2750 0.9842 -0.0472 0.098 Uiso 0.44 1 calc R U P C 2
H13E H 0.1823 0.9987 -0.0059 0.098 Uiso 0.44 1 calc R U P C 2
H13F H 0.1840 1.0702 -0.0747 0.098 Uiso 0.44 1 calc R U P C 2
C14' C 0.3992(5) 1.1291(8) -0.0001(5) 0.0635(15) Uiso 0.44 1 d D . P C 2
H14D H 0.4371 1.1863 0.0300 0.095 Uiso 0.44 1 calc R U P C 2
H14E H 0.4341 1.0589 0.0117 0.095 Uiso 0.44 1 calc R U P C 2
H14F H 0.3975 1.1465 -0.0497 0.095 Uiso 0.44 1 calc R U P C 2
C15 C 0.33428(18) 0.8654(2) 0.24363(14) 0.0259(6) Uani 1 1 d . U . . .
C16 C 0.35848(19) 0.8566(2) 0.31713(14) 0.0297(6) Uani 1 1 d . U . . .
C17 C 0.3856(2) 0.9563(2) 0.36433(16) 0.0417(7) Uani 1 1 d . U . . .
H17 H 0.3756 1.0226 0.3336 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3146(3) 0.9665(3) 0.41681(19) 0.0628(10) Uani 1 1 d . U . . .
H18A H 0.3341 1.0313 0.4463 0.094 Uiso 1 1 calc R U . . .
H18B H 0.2424 0.9734 0.3912 0.094 Uiso 1 1 calc R U . . .
H18C H 0.3217 0.9014 0.4468 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4996(3) 0.9523(3) 0.40251(18) 0.0581(10) Uani 1 1 d . U . . .
H19A H 0.5439 0.9458 0.3678 0.087 Uiso 1 1 calc R U . . .
H19B H 0.5172 1.0194 0.4299 0.087 Uiso 1 1 calc R U . . .
H19C H 0.5108 0.8893 0.4343 0.087 Uiso 1 1 calc R U . . .
C20 C 0.35827(19) 0.7535(2) 0.34688(14) 0.0318(6) Uani 1 1 d . U . . .
H20 H 0.3744 0.7461 0.3968 0.038 Uiso 1 1 calc R U . . .
C21 C 0.33517(19) 0.6619(2) 0.30553(14) 0.0312(6) Uani 1 1 d . U . . .
H21 H 0.3349 0.5921 0.3268 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3125(2) 0.6721(2) 0.23314(14) 0.0313(6) Uani 1 1 d . U . . .
H22 H 0.2974 0.6085 0.2048 0.038 Uiso 1 1 calc R U . . .
C23 C 0.31109(19) 0.7731(2) 0.20061(13) 0.0277(6) Uani 1 1 d . U . . .
C24 C 0.2911(3) 0.7833(2) 0.12098(15) 0.0414(7) Uani 1 1 d . U . . .
H24 H 0.2552 0.8545 0.1078 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2225(3) 0.6938(3) 0.08252(17) 0.0685(11) Uani 1 1 d . U . . .
H25A H 0.2127 0.7052 0.0315 0.103 Uiso 1 1 calc R U . . .
H25B H 0.2556 0.6228 0.0950 0.103 Uiso 1 1 calc R U . . .
H25C H 0.1548 0.6955 0.0962 0.103 Uiso 1 1 calc R U . . .
C26 C 0.3946(3) 0.7859(4) 0.0961(2) 0.0799(13) Uani 1 1 d . U . . .
H26A H 0.4388 0.8439 0.1211 0.120 Uiso 1 1 calc R U . . .
H26B H 0.4299 0.7154 0.1062 0.120 Uiso 1 1 calc R U . . .
H26C H 0.3812 0.7999 0.0452 0.120 Uiso 1 1 calc R U . . .
P1 P 0.10737(13) 0.98113(15) 0.16548(11) 0.0393(5) Uani 0.56 1 d D U P D 1
C27 C 0.0314(3) 1.1051(3) 0.1672(2) 0.0269(8) Uiso 0.56 1 d D . P D 1
N3 N -0.0266(3) 1.1602(4) 0.1112(2) 0.0376(7) Uiso 0.56 1 d D . P D 1
C28 C -0.0875(4) 1.2355(5) 0.1386(3) 0.0373(9) Uiso 0.56 1 d D . P D 1
H28 H -0.1349 1.2845 0.1105 0.045 Uiso 0.56 1 calc R U P D 1
C29 C -0.0717(4) 1.2306(4) 0.2068(3) 0.0388(10) Uiso 0.56 1 d D . P D 1
H29 H -0.1041 1.2729 0.2372 0.047 Uiso 0.56 1 calc R U P D 1
N4 N 0.0030(3) 1.1500(3) 0.2258(2) 0.0386(8) Uiso 0.56 1 d D . P D 1
C30 C 0.0439(5) 1.1196(6) 0.2977(3) 0.0598(14) Uiso 0.56 1 d D . P D 1
H30A H 0.1023 1.0692 0.2996 0.090 Uiso 0.56 1 calc R U P D 1
H30B H -0.0107 1.0839 0.3171 0.090 Uiso 0.56 1 calc R U P D 1
H30C H 0.0680 1.1849 0.3254 0.090 Uiso 0.56 1 calc R U P D 1
C31 C -0.0197(6) 1.1400(6) 0.0388(3) 0.0578(14) Uiso 0.56 1 d D . P D 1
H31A H 0.0073 1.2052 0.0194 0.087 Uiso 0.56 1 calc R U P D 1
H31B H -0.0889 1.1228 0.0109 0.087 Uiso 0.56 1 calc R U P D 1
H31C H 0.0272 1.0784 0.0370 0.087 Uiso 0.56 1 calc R U P D 1
P1' P 0.11464(18) 1.0020(2) 0.20640(17) 0.0487(7) Uani 0.44 1 d D U P D 2
C27' C 0.0296(4) 1.1156(4) 0.1869(3) 0.0269(8) Uiso 0.44 1 d D . P D 2
N3' N -0.0163(4) 1.1552(5) 0.1223(3) 0.0376(7) Uiso 0.44 1 d D . P D 2
C28' C -0.0871(5) 1.2387(6) 0.1224(3) 0.0373(9) Uiso 0.44 1 d D . P D 2
H28' H -0.1268 1.2775 0.0835 0.045 Uiso 0.44 1 calc R U P D 2
C29' C -0.0853(5) 1.2505(5) 0.1900(3) 0.0388(10) Uiso 0.44 1 d D . P D 2
H29' H -0.1263 1.3018 0.2089 0.047 Uiso 0.44 1 calc R U P D 2
N4' N -0.0164(4) 1.1790(4) 0.2300(3) 0.0386(8) Uiso 0.44 1 d D . P D 2
C30' C 0.0107(6) 1.1658(7) 0.3059(3) 0.0598(14) Uiso 0.44 1 d D . P D 2
H30D H -0.0398 1.1175 0.3211 0.090 Uiso 0.44 1 calc R U P D 2
H30E H 0.0100 1.2371 0.3287 0.090 Uiso 0.44 1 calc R U P D 2
H30F H 0.0804 1.1339 0.3193 0.090 Uiso 0.44 1 calc R U P D 2
C31' C -0.0009(8) 1.1231(8) 0.0532(4) 0.0578(14) Uiso 0.44 1 d D . P D 2
H31D H 0.0437 1.0583 0.0577 0.087 Uiso 0.44 1 calc R U P D 2
H31E H 0.0324 1.1828 0.0326 0.087 Uiso 0.44 1 calc R U P D 2
H31F H -0.0683 1.1064 0.0226 0.087 Uiso 0.44 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.398(3) . ?
N1 C3 1.427(3) . ?
N1 B1 1.442(3) . ?
N2 C2 1.391(3) . ?
N2 C15 1.429(3) . ?
N2 B1 1.437(4) . ?
B1 P1 1.892(3) . ?
B1 P1' 1.892(4) . ?
C1 C2 1.330(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C11 1.400(4) . ?
C3 C4 1.402(4) . ?
C4 C8 1.387(4) . ?
C4 C5 1.512(4) . ?
C5 C6 1.528(3) . ?
C5 C7 1.530(4) . ?
C5 H5 1.0000 . ?
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 C9 1.353(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.493(5) . ?
C12 C13' 1.482(6) . ?
C12 C14' 1.537(6) . ?
C12 C14 1.549(5) . ?
C12 C13 1.606(5) . ?
C12 H12 1.0000 . ?
C12 H12' 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 C16 1.397(4) . ?
C15 C23 1.401(4) . ?
C16 C20 1.389(4) . ?
C16 C17 1.523(4) . ?
C17 C18 1.521(4) . ?
C17 C19 1.528(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.515(4) . ?
C24 C25 1.514(5) . ?
C24 C26 1.534(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 C27 1.823(4) . ?
C27 N3 1.367(5) . ?
C27 N4 1.380(5) . ?
N3 C28 1.397(5) . ?
N3 C31 1.445(6) . ?
C28 C29 1.297(6) . ?
C28 H28 0.9500 . ?
C29 N4 1.388(5) . ?
C29 H29 0.9500 . ?
N4 C30 1.434(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1' C27' 1.776(5) . ?
C27' N3' 1.360(6) . ?
C27' N4' 1.370(6) . ?
N3' C28' 1.384(6) . ?
N3' C31' 1.449(6) . ?
C28' C29' 1.312(7) . ?
C28' H28' 0.9500 . ?
C29' N4' 1.378(6) . ?
C29' H29' 0.9500 . ?
N4' C30' 1.448(6) . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 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 N1 C3 119.1(2) . . ?
C1 N1 B1 108.5(2) . . ?
C3 N1 B1 131.0(2) . . ?
C2 N2 C15 122.0(2) . . ?
C2 N2 B1 109.0(2) . . ?
C15 N2 B1 128.9(2) . . ?
N2 B1 N1 103.5(2) . . ?
N2 B1 P1 120.9(2) . . ?
N1 B1 P1 133.8(2) . . ?
N2 B1 P1' 118.0(2) . . ?
N1 B1 P1' 136.0(2) . . ?
C2 C1 N1 109.5(2) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C1 C2 N2 109.4(2) . . ?
C1 C2 H2 125.3 . . ?
N2 C2 H2 125.3 . . ?
C11 C3 C4 121.3(3) . . ?
C11 C3 N1 118.9(3) . . ?
C4 C3 N1 119.8(2) . . ?
C8 C4 C3 118.3(3) . . ?
C8 C4 C5 121.4(3) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 C6 110.2(2) . . ?
C4 C5 C7 113.8(3) . . ?
C6 C5 C7 109.3(2) . . ?
C4 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C7 C5 H5 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C8 H8 119.1 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C3 C11 C10 116.5(3) . . ?
C3 C11 C12 122.7(3) . . ?
C10 C11 C12 120.9(3) . . ?
C13' C12 C11 126.5(4) . . ?
C13' C12 C14' 111.2(5) . . ?
C11 C12 C14' 118.9(4) . . ?
C11 C12 C14 107.6(4) . . ?
C11 C12 C13 104.7(4) . . ?
C14 C12 C13 100.8(4) . . ?
C11 C12 H12 114.1 . . ?
C14 C12 H12 114.1 . . ?
C13 C12 H12 114.1 . . ?
C13' C12 H12' 96.1 . . ?
C11 C12 H12' 96.1 . . ?
C14' C12 H12' 96.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 C23 121.3(2) . . ?
C16 C15 N2 119.5(2) . . ?
C23 C15 N2 119.2(2) . . ?
C20 C16 C15 118.3(2) . . ?
C20 C16 C17 120.1(2) . . ?
C15 C16 C17 121.7(2) . . ?
C18 C17 C16 111.5(3) . . ?
C18 C17 C19 110.8(3) . . ?
C16 C17 C19 110.4(2) . . ?
C18 C17 H17 108.0 . . ?
C16 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C20 H20 119.3 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C15 118.0(2) . . ?
C22 C23 C24 121.3(2) . . ?
C15 C23 C24 120.6(2) . . ?
C25 C24 C23 113.6(3) . . ?
C25 C24 C26 109.7(3) . . ?
C23 C24 C26 110.1(3) . . ?
C25 C24 H24 107.8 . . ?
C23 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 P1 B1 100.78(19) . . ?
N3 C27 N4 104.7(4) . . ?
N3 C27 P1 127.9(3) . . ?
N4 C27 P1 126.2(3) . . ?
C27 N3 C28 107.1(4) . . ?
C27 N3 C31 123.3(5) . . ?
C28 N3 C31 129.6(5) . . ?
C29 C28 N3 111.9(4) . . ?
C29 C28 H28 124.0 . . ?
N3 C28 H28 124.0 . . ?
C28 C29 N4 104.9(4) . . ?
C28 C29 H29 127.5 . . ?
N4 C29 H29 127.5 . . ?
C27 N4 C29 111.3(4) . . ?
C27 N4 C30 125.7(5) . . ?
C29 N4 C30 122.9(5) . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27' P1' B1 108.7(2) . . ?
N3' C27' N4' 101.0(4) . . ?
N3' C27' P1' 127.9(4) . . ?
N4' C27' P1' 130.7(4) . . ?
C27' N3' C28' 115.6(5) . . ?
C27' N3' C31' 129.2(7) . . ?
C28' N3' C31' 115.2(6) . . ?
C29' C28' N3' 102.2(5) . . ?
C29' C28' H28' 128.9 . . ?
N3' C28' H28' 128.9 . . ?
C28' C29' N4' 111.4(5) . . ?
C28' C29' H29' 124.3 . . ?
N4' C29' H29' 124.3 . . ?
C27' N4' C29' 109.8(4) . . ?
C27' N4' C30' 120.6(6) . . ?
C29' N4' C30' 129.6(6) . . ?
N4' C30' H30D 109.5 . . ?
N4' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
N4' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N3' C31' H31D 109.5 . . ?
N3' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
N3' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 B1 N1 1.2(3) . . . . ?
C15 N2 B1 N1 177.7(2) . . . . ?
C2 N2 B1 P1 167.6(2) . . . . ?
C15 N2 B1 P1 -15.9(4) . . . . ?
C2 N2 B1 P1' -163.8(2) . . . . ?
C15 N2 B1 P1' 12.7(4) . . . . ?
C1 N1 B1 N2 -1.2(3) . . . . ?
C3 N1 B1 N2 164.9(2) . . . . ?
C1 N1 B1 P1 -164.9(3) . . . . ?
C3 N1 B1 P1 1.1(5) . . . . ?
C1 N1 B1 P1' 159.6(3) . . . . ?
C3 N1 B1 P1' -34.3(5) . . . . ?
C3 N1 C1 C2 -167.2(3) . . . . ?
B1 N1 C1 C2 0.8(4) . . . . ?
N1 C1 C2 N2 0.0(4) . . . . ?
C15 N2 C2 C1 -177.6(3) . . . . ?
B1 N2 C2 C1 -0.8(4) . . . . ?
C1 N1 C3 C11 72.6(3) . . . . ?
B1 N1 C3 C11 -92.2(3) . . . . ?
C1 N1 C3 C4 -106.2(3) . . . . ?
B1 N1 C3 C4 88.9(3) . . . . ?
C11 C3 C4 C8 2.1(4) . . . . ?
N1 C3 C4 C8 -179.1(2) . . . . ?
C11 C3 C4 C5 -175.5(2) . . . . ?
N1 C3 C4 C5 3.3(3) . . . . ?
C8 C4 C5 C6 -103.4(3) . . . . ?
C3 C4 C5 C6 74.1(3) . . . . ?
C8 C4 C5 C7 19.8(4) . . . . ?
C3 C4 C5 C7 -162.7(2) . . . . ?
C3 C4 C8 C9 -2.0(5) . . . . ?
C5 C4 C8 C9 175.6(3) . . . . ?
C4 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C4 C3 C11 C10 -1.1(4) . . . . ?
N1 C3 C11 C10 -179.9(3) . . . . ?
C4 C3 C11 C12 179.2(3) . . . . ?
N1 C3 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C3 -0.1(5) . . . . ?
C9 C10 C11 C12 179.6(4) . . . . ?
C3 C11 C12 C13' 106.6(6) . . . . ?
C10 C11 C12 C13' -73.1(6) . . . . ?
C3 C11 C12 C14' -96.0(6) . . . . ?
C10 C11 C12 C14' 84.3(6) . . . . ?
C3 C11 C12 C14 -116.7(4) . . . . ?
C10 C11 C12 C14 63.6(5) . . . . ?
C3 C11 C12 C13 136.6(4) . . . . ?
C10 C11 C12 C13 -43.1(5) . . . . ?
C2 N2 C15 C16 77.0(3) . . . . ?
B1 N2 C15 C16 -99.2(3) . . . . ?
C2 N2 C15 C23 -103.7(3) . . . . ?
B1 N2 C15 C23 80.1(3) . . . . ?
C23 C15 C16 C20 -0.5(4) . . . . ?
N2 C15 C16 C20 178.8(2) . . . . ?
C23 C15 C16 C17 178.9(2) . . . . ?
N2 C15 C16 C17 -1.8(4) . . . . ?
C20 C16 C17 C18 -56.8(4) . . . . ?
C15 C16 C17 C18 123.8(3) . . . . ?
C20 C16 C17 C19 66.9(3) . . . . ?
C15 C16 C17 C19 -112.5(3) . . . . ?
C15 C16 C20 C21 0.1(4) . . . . ?
C17 C16 C20 C21 -179.3(2) . . . . ?
C16 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C15 0.4(4) . . . . ?
C21 C22 C23 C24 177.0(2) . . . . ?
C16 C15 C23 C22 0.2(4) . . . . ?
N2 C15 C23 C22 -179.1(2) . . . . ?
C16 C15 C23 C24 -176.4(2) . . . . ?
N2 C15 C23 C24 4.3(3) . . . . ?
C22 C23 C24 C25 29.6(4) . . . . ?
C15 C23 C24 C25 -153.8(3) . . . . ?
C22 C23 C24 C26 -93.8(3) . . . . ?
C15 C23 C24 C26 82.7(3) . . . . ?
N2 B1 P1 C27 158.5(2) . . . . ?
N1 B1 P1 C27 -40.0(3) . . . . ?
B1 P1 C27 N3 105.2(3) . . . . ?
B1 P1 C27 N4 -89.4(4) . . . . ?
N4 C27 N3 C28 -0.17(18) . . . . ?
P1 C27 N3 C28 167.7(4) . . . . ?
N4 C27 N3 C31 178.8(3) . . . . ?
P1 C27 N3 C31 -13.3(4) . . . . ?
C27 N3 C28 C29 -0.3(2) . . . . ?
C31 N3 C28 C29 -179.2(3) . . . . ?
N3 C28 C29 N4 0.6(4) . . . . ?
N3 C27 N4 C29 0.5(3) . . . . ?
P1 C27 N4 C29 -167.7(4) . . . . ?
N3 C27 N4 C30 -179.3(3) . . . . ?
P1 C27 N4 C30 12.5(6) . . . . ?
C28 C29 N4 C27 -0.7(4) . . . . ?
C28 C29 N4 C30 179.2(4) . . . . ?
N2 B1 P1' C27' 164.8(3) . . . . ?
N1 B1 P1' C27' 6.0(4) . . . . ?
B1 P1' C27' N3' 70.9(4) . . . . ?
B1 P1' C27' N4' -117.0(5) . . . . ?
N4' C27' N3' C28' 0.2(2) . . . . ?
P1' C27' N3' C28' 174.1(5) . . . . ?
N4' C27' N3' C31' 179.5(3) . . . . ?
P1' C27' N3' C31' -6.6(6) . . . . ?
C27' N3' C28' C29' -0.5(2) . . . . ?
C31' N3' C28' C29' -179.9(3) . . . . ?
N3' C28' C29' N4' 0.6(4) . . . . ?
N3' C27' N4' C29' 0.2(4) . . . . ?
P1' C27' N4' C29' -173.4(5) . . . . ?
N3' C27' N4' C30' -179.3(4) . . . . ?
P1' C27' N4' C30' 7.1(8) . . . . ?
C28' C29' N4' C27' -0.6(5) . . . . ?
C28' C29' N4' C30' 178.9(4) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.053



# start Validation Reply Form

_vrf_PLAT201_g594a_mn            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: one iPr-moiety and the P-imidazol moiety are disordered. 
Disordered C- and N-atoms refined isotropically.
;
# end Validation Reply Form
