# 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_exp_5002
_database_code_depnum_ccdc_archive 'CCDC 2022197'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 B2 Cl2 N2 P2 Ti [+ solvent]'
_chemical_formula_sum            'C30 H30 B2 Cl2 N2 P2 Ti [+ solvent]'
_chemical_formula_weight         620.92
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.7202(9)
_cell_length_b                   10.1285(3)
_cell_length_c                   35.068(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.837(8)
_cell_angle_gamma                90
_cell_volume                     6648.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5303
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.6549
_cell_measurement_theta_min      4.4258
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.60822
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            13610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.849
_diffrn_reflns_theta_min         4.544
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             6284
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+4.0299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ti1 Ti 0.41829(2) 0.14637(4) 0.88139(2) 0.02796(10) Uani 1 1 d . . . . .
Cl1 Cl 0.47291(3) 0.08449(6) 0.82671(2) 0.04283(14) Uani 1 1 d . . . . .
Cl2 Cl 0.41403(3) 0.10088(6) 0.94449(2) 0.04076(14) Uani 1 1 d . . . . .
P1 P 0.48650(3) 0.42108(5) 0.88419(2) 0.02736(12) Uani 1 1 d . . . . .
P2 P 0.27253(3) 0.02577(5) 0.86354(2) 0.03128(13) Uani 1 1 d . . . . .
N1 N 0.40927(8) 0.34011(16) 0.87752(5) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.31752(9) 0.16916(17) 0.86633(5) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.34291(10) 0.3947(2) 0.86686(6) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.29058(11) 0.2971(2) 0.86098(6) 0.0318(4) Uani 1 1 d . . . . .
C3 C 0.22142(12) 0.3341(2) 0.85079(7) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.186441 0.270284 0.846675 0.048 Uiso 1 1 calc R . . . .
C4 C 0.20497(12) 0.4667(3) 0.84682(8) 0.0456(6) Uani 1 1 d . . . . .
H4 H 0.158560 0.491603 0.840291 0.055 Uiso 1 1 calc R . . . .
C5 C 0.25659(12) 0.5626(2) 0.85242(8) 0.0459(6) Uani 1 1 d . . . . .
H5 H 0.244808 0.651237 0.849381 0.055 Uiso 1 1 calc R . . . .
C6 C 0.32636(11) 0.5270(2) 0.86262(7) 0.0368(5) Uani 1 1 d . . . . .
H6 H 0.361175 0.591303 0.866508 0.044 Uiso 1 1 calc R . . . .
C7 C 0.50400(10) 0.5196(2) 0.84227(6) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.51900(12) 0.4524(2) 0.80858(6) 0.0385(5) Uani 1 1 d . . . . .
H8 H 0.517062 0.360645 0.807941 0.046 Uiso 1 1 calc R . . . .
C9 C 0.53674(14) 0.5220(3) 0.77612(7) 0.0471(6) Uani 1 1 d . . . . .
H9 H 0.546796 0.477040 0.753709 0.057 Uiso 1 1 calc R . . . .
C10 C 0.53953(14) 0.6586(3) 0.77699(7) 0.0472(6) Uani 1 1 d . . . . .
H10 H 0.551914 0.705117 0.755204 0.057 Uiso 1 1 calc R . . . .
C11 C 0.52405(13) 0.7257(3) 0.80998(7) 0.0459(6) Uani 1 1 d . . . . .
H11 H 0.525730 0.817457 0.810374 0.055 Uiso 1 1 calc R . . . .
C12 C 0.50589(12) 0.6566(2) 0.84274(7) 0.0384(5) Uani 1 1 d . . . . .
H12 H 0.495017 0.702228 0.864928 0.046 Uiso 1 1 calc R . . . .
C13 C 0.48264(11) 0.5300(2) 0.92461(6) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.54668(13) 0.5856(3) 0.93735(7) 0.0433(5) Uani 1 1 d . . . . .
H14 H 0.588388 0.571274 0.923871 0.052 Uiso 1 1 calc R . . . .
C15 C 0.54838(14) 0.6619(3) 0.97000(7) 0.0469(6) Uani 1 1 d . . . . .
H15 H 0.591353 0.698056 0.978612 0.056 Uiso 1 1 calc R . . . .
C16 C 0.48665(15) 0.6847(3) 0.98984(7) 0.0501(6) Uani 1 1 d . . . . .
H16 H 0.487474 0.738539 1.011325 0.060 Uiso 1 1 calc R . . . .
C17 C 0.42462(15) 0.6281(3) 0.97784(8) 0.0602(8) Uani 1 1 d . . . . .
H17 H 0.383234 0.641964 0.991630 0.072 Uiso 1 1 calc R . . . .
C18 C 0.42173(13) 0.5495(3) 0.94521(7) 0.0481(6) Uani 1 1 d . . . . .
H18 H 0.378925 0.510554 0.937476 0.058 Uiso 1 1 calc R . . . .
C19 C 0.23013(12) 0.0139(2) 0.81727(6) 0.0372(5) Uani 1 1 d . . . . .
C20 C 0.17302(14) -0.0703(3) 0.81111(7) 0.0491(6) Uani 1 1 d . . . . .
H20 H 0.153524 -0.116127 0.831450 0.059 Uiso 1 1 calc R . . . .
C21 C 0.14486(17) -0.0865(4) 0.77477(8) 0.0712(10) Uani 1 1 d . . . . .
H21 H 0.106483 -0.143276 0.770663 0.085 Uiso 1 1 calc R . . . .
C22 C 0.1733(2) -0.0192(5) 0.74494(9) 0.0867(12) Uani 1 1 d . . . . .
H22 H 0.153428 -0.028644 0.720636 0.104 Uiso 1 1 calc R . . . .
C23 C 0.2311(2) 0.0623(5) 0.75050(9) 0.0937(14) Uani 1 1 d . . . . .
H23 H 0.250796 0.106079 0.729855 0.112 Uiso 1 1 calc R . . . .
C24 C 0.26008(18) 0.0797(3) 0.78668(8) 0.0645(9) Uani 1 1 d . . . . .
H24 H 0.299240 0.134964 0.790457 0.077 Uiso 1 1 calc R . . . .
C25 C 0.20265(12) 0.0217(2) 0.89862(6) 0.0360(5) Uani 1 1 d . . . . .
C26 C 0.13312(12) 0.0659(2) 0.89118(7) 0.0402(5) Uani 1 1 d . . . . .
H26 H 0.120784 0.097633 0.867089 0.048 Uiso 1 1 calc R . . . .
C27 C 0.08253(13) 0.0625(3) 0.91959(7) 0.0461(6) Uani 1 1 d . . . . .
H27 H 0.036457 0.092741 0.914534 0.055 Uiso 1 1 calc R . . . .
C28 C 0.10003(15) 0.0146(3) 0.95533(7) 0.0532(7) Uani 1 1 d . . . . .
H28 H 0.065739 0.011838 0.974235 0.064 Uiso 1 1 calc R . . . .
C29 C 0.16803(15) -0.0289(3) 0.96290(7) 0.0585(8) Uani 1 1 d . . . . .
H29 H 0.179842 -0.060422 0.987081 0.070 Uiso 1 1 calc R . . . .
C30 C 0.21985(14) -0.0263(3) 0.93463(7) 0.0495(6) Uani 1 1 d . . . . .
H30 H 0.265800 -0.056639 0.939970 0.059 Uiso 1 1 calc R . . . .
B1 B 0.55512(12) 0.2821(3) 0.89246(7) 0.0349(5) Uani 1 1 d . . . . .
H1A H 0.530515 0.200508 0.896870 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.584593 0.303050 0.914266 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.584470 0.273537 0.870381 0.052 Uiso 1 1 calc GR . . . .
B2 B 0.34557(14) -0.1070(3) 0.87082(8) 0.0406(6) Uani 1 1 d . . . . .
H2A H 0.389134 -0.065593 0.879274 0.061 Uiso 1 1 calc GR . . . .
H2B H 0.353470 -0.151907 0.847144 0.061 Uiso 1 1 calc GR . . . .
H2C H 0.330413 -0.169395 0.889643 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Cl1 2.2743(7) . ?
Ti1 Cl2 2.2628(6) . ?
Ti1 P2 3.0464(6) . ?
Ti1 N1 1.9740(17) . ?
Ti1 N2 1.9652(17) . ?
P1 N1 1.6757(17) . ?
P1 C7 1.810(2) . ?
P1 C13 1.799(2) . ?
P1 B1 1.925(2) . ?
P2 N2 1.6811(18) . ?
P2 C19 1.800(2) . ?
P2 C25 1.809(2) . ?
P2 B2 1.932(3) . ?
N1 C1 1.405(3) . ?
N2 C2 1.402(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(3) . ?
C13 C18 1.373(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9300 . ?
B1 H1A 0.9600 . ?
B1 H1B 0.9600 . ?
B1 H1C 0.9600 . ?
B2 H2A 0.9600 . ?
B2 H2B 0.9600 . ?
B2 H2C 0.9600 . ?

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
Cl1 Ti1 P2 97.38(2) . . ?
Cl2 Ti1 Cl1 142.29(3) . . ?
Cl2 Ti1 P2 94.30(2) . . ?
N1 Ti1 Cl1 104.77(5) . . ?
N1 Ti1 Cl2 105.40(5) . . ?
N1 Ti1 P2 107.99(5) . . ?
N2 Ti1 Cl1 104.31(6) . . ?
N2 Ti1 Cl2 103.85(5) . . ?
N2 Ti1 P2 30.50(5) . . ?
N2 Ti1 N1 77.52(7) . . ?
N1 P1 C7 108.81(9) . . ?
N1 P1 C13 111.45(9) . . ?
N1 P1 B1 103.64(10) . . ?
C7 P1 B1 113.40(10) . . ?
C13 P1 C7 108.15(10) . . ?
C13 P1 B1 111.36(10) . . ?
N2 P2 Ti1 36.40(6) . . ?
N2 P2 C19 108.90(10) . . ?
N2 P2 C25 110.30(10) . . ?
N2 P2 B2 103.92(10) . . ?
C19 P2 Ti1 126.43(8) . . ?
C19 P2 C25 107.32(10) . . ?
C19 P2 B2 112.00(12) . . ?
C25 P2 Ti1 121.59(7) . . ?
C25 P2 B2 114.31(12) . . ?
B2 P2 Ti1 67.78(8) . . ?
P1 N1 Ti1 113.83(9) . . ?
C1 N1 Ti1 118.95(13) . . ?
C1 N1 P1 127.01(14) . . ?
P2 N2 Ti1 113.10(9) . . ?
C2 N2 Ti1 119.11(13) . . ?
C2 N2 P2 127.71(14) . . ?
C2 C1 N1 111.94(18) . . ?
C6 C1 N1 127.28(19) . . ?
C6 C1 C2 120.78(19) . . ?
N2 C2 C1 112.47(18) . . ?
C3 C2 N2 128.0(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 P1 117.36(17) . . ?
C12 C7 P1 123.12(17) . . ?
C12 C7 C8 119.5(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.0(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 117.17(17) . . ?
C18 C13 P1 123.09(17) . . ?
C18 C13 C14 119.4(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.4(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 P2 120.78(18) . . ?
C20 C19 C24 119.7(2) . . ?
C24 C19 P2 119.14(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 P2 123.13(17) . . ?
C30 C25 P2 117.82(18) . . ?
C30 C25 C26 119.0(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.9(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P2 B2 H2A 109.5 . . ?
P2 B2 H2B 109.5 . . ?
P2 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.750 0.750 44.7 0.0 ?
2 0.250 0.750 0.250 44.7 0.0 ?
3 0.250 0.030 0.500 175.6 49.8 ?
4 0.250 0.470 0.000 175.6 49.9 ?
5 0.750 0.250 0.250 44.7 0.0 ?
6 0.750 0.250 0.750 44.7 0.0 ?
7 0.750 -0.030 0.500 175.6 49.2 ?
8 0.750 0.530 1.000 175.6 49.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
