# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_9581_3-Et2O
_database_code_depnum_ccdc_archive 'CCDC 2249020'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2019-10-19
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5799)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'2(C28 H50 B Cl N6 O Ti), 2(B C24 F20), 3(C4 H10 O)'
_chemical_formula_sum            'C116 H130 B4 Cl2 F40 N12 O5 Ti2'
_chemical_formula_weight         2742.25
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6619(8)
_cell_length_b                   17.3266(14)
_cell_length_c                   18.7101(16)
_cell_angle_alpha                89.065(3)
_cell_angle_beta                 85.916(3)
_cell_angle_gamma                83.456(3)
_cell_volume                     3103.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.091
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9577
_reflns_number_total             14267
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.38A'
_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         0.519
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14267
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.018
_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)+(0.0456P)²+2.2122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1214
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.47792(4) 0.33157(2) 0.76749(2) 0.02328(10) Uani 1 1 d . . . . .
Cl1 Cl 0.69336(6) 0.35541(3) 0.79809(4) 0.03432(15) Uani 1 1 d . . . . .
O1 O 0.55578(16) 0.21207(9) 0.74640(10) 0.0333(4) Uani 1 1 d . . . . .
N1 N 0.35788(18) 0.29562(11) 0.85673(10) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.22228(17) 0.29738(11) 0.83568(10) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.35345(18) 0.44360(11) 0.78117(10) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.21326(18) 0.43113(11) 0.78109(10) 0.0221(4) Uani 1 1 d . . . . .
N5 N 0.36653(19) 0.32916(11) 0.67683(11) 0.0266(4) Uani 1 1 d . . . . .
N6 N 0.22989(18) 0.31798(11) 0.69874(10) 0.0242(4) Uani 1 1 d . . . . .
C1 C 0.1481(2) 0.25483(14) 0.88160(12) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.2337(2) 0.22629(15) 0.93399(13) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.208947 0.194440 0.973601 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3627(2) 0.25266(13) 0.91823(13) 0.0257(5) Uani 1 1 d . . . . .
C4 C -0.0015(2) 0.24428(17) 0.87436(14) 0.0382(6) Uani 1 1 d . . . . .
H4a H -0.059976 0.293170 0.885521 0.057 Uiso 1 1 calc GR . . . .
H4b H -0.028932 0.203594 0.907664 0.057 Uiso 1 1 calc GR . . . .
H4c H -0.013680 0.229168 0.825161 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.4879(2) 0.24091(15) 0.96351(14) 0.0325(6) Uani 1 1 d . . . . .
C6 C 0.5290(3) 0.32064(16) 0.98302(16) 0.0440(7) Uani 1 1 d . . . . .
H6a H 0.554750 0.348814 0.939109 0.066 Uiso 1 1 calc GR . . . .
H6b H 0.608673 0.313470 1.013019 0.066 Uiso 1 1 calc GR . . . .
H6c H 0.449819 0.350497 1.009360 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.6119(3) 0.19269(16) 0.92357(16) 0.0405(7) Uani 1 1 d . . . . .
H7a H 0.584274 0.142200 0.911020 0.061 Uiso 1 1 calc GR . . . .
H7b H 0.690188 0.184796 0.954412 0.061 Uiso 1 1 calc GR . . . .
H7c H 0.640265 0.220290 0.879779 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.4483(3) 0.19718(19) 1.03252(17) 0.0511(8) Uani 1 1 d . . . . .
H8a H 0.370552 0.227660 1.059402 0.077 Uiso 1 1 calc GR . . . .
H8b H 0.528844 0.189260 1.061885 0.077 Uiso 1 1 calc GR . . . .
H8c H 0.420154 0.146692 1.020386 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.1316(2) 0.49957(13) 0.78390(12) 0.0237(5) Uani 1 1 d . . . . .
C10 C 0.2173(2) 0.55750(14) 0.78618(13) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.188494 0.611737 0.788532 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3540(2) 0.52184(13) 0.78439(12) 0.0226(5) Uani 1 1 d . . . . .
C12 C -0.0243(2) 0.50624(14) 0.78437(14) 0.0307(6) Uani 1 1 d . . . . .
H12a H -0.051173 0.477456 0.743875 0.046 Uiso 1 1 calc GR . . . .
H12b H -0.061350 0.561059 0.780239 0.046 Uiso 1 1 calc GR . . . .
H12c H -0.062351 0.484580 0.829313 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.4842(2) 0.56331(13) 0.78677(14) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.5860(2) 0.54243(15) 0.72146(14) 0.0321(6) Uani 1 1 d . . . . .
H14a H 0.619180 0.486874 0.722977 0.048 Uiso 1 1 calc GR . . . .
H14b H 0.665637 0.572653 0.722187 0.048 Uiso 1 1 calc GR . . . .
H14c H 0.538111 0.554428 0.677498 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.5547(3) 0.54300(15) 0.85646(14) 0.0334(6) Uani 1 1 d . . . . .
H15a H 0.490273 0.560085 0.897423 0.050 Uiso 1 1 calc GR . . . .
H15b H 0.639284 0.569239 0.857081 0.050 Uiso 1 1 calc GR . . . .
H15c H 0.579759 0.486675 0.859466 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.4423(3) 0.65165(14) 0.78510(18) 0.0419(7) Uani 1 1 d . . . . .
H16a H 0.394350 0.665889 0.741555 0.063 Uiso 1 1 calc GR . . . .
H16b H 0.526172 0.678542 0.785386 0.063 Uiso 1 1 calc GR . . . .
H16c H 0.379703 0.666798 0.827284 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.1631(2) 0.30156(14) 0.64078(13) 0.0272(5) Uani 1 1 d . . . . .
C18 C 0.2558(2) 0.30243(14) 0.58153(14) 0.0304(6) Uani 1 1 d . . . . .
H18 H 0.237600 0.292541 0.533488 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3812(2) 0.32056(14) 0.60537(13) 0.0276(5) Uani 1 1 d . . . . .
C20 C 0.0149(3) 0.28526(17) 0.64537(14) 0.0384(6) Uani 1 1 d . . . . .
H20a H 0.004036 0.240480 0.677107 0.058 Uiso 1 1 calc GR . . . .
H20b H -0.011998 0.273811 0.597488 0.058 Uiso 1 1 calc GR . . . .
H20c H -0.044946 0.330758 0.664548 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.5133(3) 0.33573(15) 0.56102(15) 0.0351(6) Uani 1 1 d . . . . .
C22 C 0.6256(3) 0.3525(2) 0.60868(19) 0.0661(11) Uani 1 1 d . . . . .
H22a H 0.589575 0.395464 0.640767 0.099 Uiso 1 1 calc GR . . . .
H22b H 0.706629 0.366945 0.579070 0.099 Uiso 1 1 calc GR . . . .
H22c H 0.653538 0.306143 0.637170 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.5629(3) 0.26772(17) 0.51177(16) 0.0428(7) Uani 1 1 d . . . . .
H23a H 0.587658 0.221129 0.540617 0.064 Uiso 1 1 calc GR . . . .
H23b H 0.644940 0.279709 0.481580 0.064 Uiso 1 1 calc GR . . . .
H23c H 0.488059 0.258473 0.481349 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.4740(4) 0.4073(2) 0.5149(2) 0.0836(14) Uani 1 1 d . . . . .
H24a H 0.402147 0.396356 0.483284 0.125 Uiso 1 1 calc GR . . . .
H24b H 0.556841 0.420306 0.485909 0.125 Uiso 1 1 calc GR . . . .
H24c H 0.437913 0.451139 0.545887 0.125 Uiso 1 1 calc GR . . . .
C25 C 0.6963(3) 0.18114(16) 0.71798(19) 0.0493(8) Uani 1 1 d . . . . .
H25a H 0.760309 0.221097 0.723292 0.059 Uiso 1 1 calc R . . . .
H25b H 0.693699 0.171468 0.666115 0.059 Uiso 1 1 calc R . . . .
C26 C 0.7550(3) 0.10728(19) 0.7536(2) 0.0670(11) Uani 1 1 d . . . . .
H26a H 0.852408 0.093838 0.735696 0.100 Uiso 1 1 calc GR . . . .
H26b H 0.700271 0.065190 0.742769 0.100 Uiso 1 1 calc GR . . . .
H26c H 0.750458 0.114717 0.805570 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.4547(3) 0.15500(14) 0.74613(15) 0.0355(6) Uani 1 1 d . . . . .
H27a H 0.363129 0.179178 0.766848 0.043 Uiso 1 1 calc R . . . .
H27b H 0.485576 0.110597 0.777344 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4362(3) 0.12486(16) 0.67263(16) 0.0447(7) Uani 1 1 d . . . . .
H28a H 0.413020 0.168702 0.640225 0.067 Uiso 1 1 calc GR . . . .
H28b H 0.360539 0.091551 0.675648 0.067 Uiso 1 1 calc GR . . . .
H28c H 0.523146 0.094750 0.654264 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.1684(3) 0.34971(15) 0.77319(14) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.064112 0.353383 0.775110 0.027 Uiso 1 1 calc R . . . .
B2 B 0.0677(3) 0.20810(16) 0.33074(15) 0.0254(6) Uani 1 1 d . . . . .
C29 C 0.2316(2) 0.16764(13) 0.33134(14) 0.0272(5) Uani 1 1 d . . . . .
C30 C 0.2918(3) 0.15632(13) 0.39645(14) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.4225(3) 0.11695(14) 0.40523(16) 0.0392(7) Uani 1 1 d . . . . .
C32 C 0.5014(3) 0.08747(15) 0.34591(18) 0.0433(7) Uani 1 1 d . . . . .
C33 C 0.4476(3) 0.09556(16) 0.28055(17) 0.0411(7) Uani 1 1 d . . . . .
C34 C 0.3151(2) 0.13428(14) 0.27414(15) 0.0324(6) Uani 1 1 d . . . . .
C35 C 0.0170(2) 0.22310(13) 0.24840(13) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.0914(2) 0.26878(14) 0.20166(13) 0.0299(6) Uani 1 1 d . . . . .
C37 C 0.0587(3) 0.28810(16) 0.13232(14) 0.0372(6) Uani 1 1 d . . . . .
C38 C -0.0568(3) 0.26208(16) 0.10661(14) 0.0393(7) Uani 1 1 d . . . . .
C39 C -0.1365(3) 0.21806(15) 0.15065(15) 0.0366(7) Uani 1 1 d . . . . .
C40 C -0.1004(2) 0.20009(14) 0.22009(13) 0.0289(5) Uani 1 1 d . . . . .
C41 C -0.0177(2) 0.14472(14) 0.37788(13) 0.0274(5) Uani 1 1 d . . . . .
C42 C -0.0178(2) 0.07047(15) 0.35160(14) 0.0306(6) Uani 1 1 d . . . . .
C43 C -0.0768(3) 0.01078(14) 0.38802(16) 0.0367(6) Uani 1 1 d . . . . .
C44 C -0.1388(3) 0.02447(16) 0.45580(16) 0.0396(7) Uani 1 1 d . . . . .
C45 C -0.1392(3) 0.09598(16) 0.48532(15) 0.0376(6) Uani 1 1 d . . . . .
C46 C -0.0798(2) 0.15433(14) 0.44715(14) 0.0311(6) Uani 1 1 d . . . . .
C47 C 0.0402(2) 0.29694(14) 0.36422(12) 0.0261(5) Uani 1 1 d . . . . .
C48 C -0.0962(3) 0.33417(15) 0.36901(13) 0.0294(5) Uani 1 1 d . . . . .
C49 C -0.1324(3) 0.41050(15) 0.38918(13) 0.0356(6) Uani 1 1 d . . . . .
C50 C -0.0305(3) 0.45444(14) 0.40605(14) 0.0375(6) Uani 1 1 d . . . . .
C51 C 0.1059(3) 0.42183(15) 0.40263(14) 0.0348(6) Uani 1 1 d . . . . .
C52 C 0.1381(3) 0.34455(14) 0.38170(13) 0.0287(5) Uani 1 1 d . . . . .
F1 F 0.21902(15) 0.18453(8) 0.45688(8) 0.0360(3) Uani 1 1 d . . . . .
F2 F 0.47183(17) 0.10664(9) 0.47066(10) 0.0530(5) Uani 1 1 d . . . . .
F3 F 0.63042(16) 0.05059(9) 0.35260(12) 0.0612(5) Uani 1 1 d . . . . .
F4 F 0.52190(16) 0.06452(10) 0.22205(11) 0.0596(5) Uani 1 1 d . . . . .
F5 F 0.27106(15) 0.13600(9) 0.20707(8) 0.0411(4) Uani 1 1 d . . . . .
F6 F 0.20693(14) 0.29681(8) 0.22318(8) 0.0348(3) Uani 1 1 d . . . . .
F7 F 0.13907(18) 0.33207(10) 0.09043(9) 0.0525(4) Uani 1 1 d . . . . .
F8 F -0.09151(19) 0.27918(11) 0.03934(9) 0.0576(5) Uani 1 1 d . . . . .
F9 F -0.25136(17) 0.19242(9) 0.12620(9) 0.0499(4) Uani 1 1 d . . . . .
F10 F -0.18865(14) 0.15820(8) 0.25935(8) 0.0382(4) Uani 1 1 d . . . . .
F11 F 0.04293(14) 0.05302(8) 0.28526(8) 0.0351(3) Uani 1 1 d . . . . .
F12 F -0.07548(16) -0.05915(9) 0.35754(10) 0.0480(4) Uani 1 1 d . . . . .
F13 F -0.19846(17) -0.03217(10) 0.49201(10) 0.0569(5) Uani 1 1 d . . . . .
F14 F -0.19623(17) 0.10901(10) 0.55279(9) 0.0522(5) Uani 1 1 d . . . . .
F15 F -0.08245(15) 0.22210(8) 0.48205(8) 0.0374(4) Uani 1 1 d . . . . .
F16 F -0.20192(14) 0.29376(8) 0.35334(8) 0.0355(3) Uani 1 1 d . . . . .
F17 F -0.26697(16) 0.44211(9) 0.39083(8) 0.0476(4) Uani 1 1 d . . . . .
F18 F -0.06272(19) 0.52953(9) 0.42442(9) 0.0535(5) Uani 1 1 d . . . . .
F19 F 0.20649(18) 0.46501(8) 0.41831(9) 0.0449(4) Uani 1 1 d . . . . .
F20 F 0.27589(14) 0.31822(8) 0.37844(8) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.1577(2) 0.04702(11) 0.95141(11) 0.0475(5) Uani 1 1 d . . . . .
C53 C 0.2366(4) 0.0127(2) 0.89032(19) 0.0612(9) Uani 1 1 d . . . . .
H53a H 0.237690 -0.044516 0.892687 0.073 Uiso 1 1 calc R . . . .
H53b H 0.334173 0.025136 0.889542 0.073 Uiso 1 1 calc R . . . .
C54 C 0.1715(3) 0.0436(2) 0.82380(17) 0.0555(8) Uani 1 1 d . . . . .
H54a H 0.225275 0.020232 0.781633 0.083 Uiso 1 1 calc R . . . .
H54b H 0.075268 0.030717 0.824690 0.083 Uiso 1 1 calc R . . . .
H54c H 0.171485 0.100177 0.821554 0.083 Uiso 1 1 calc R . . . .
C55 C 0.1989(4) 0.0135(2) 1.0180(2) 0.0673(10) Uani 1 1 d . . . . .
H55a H 0.300892 0.013549 1.020594 0.081 Uiso 1 1 calc R . . . .
H55b H 0.177468 -0.041034 1.021198 0.081 Uiso 1 1 calc R . . . .
C56 C 0.1238(4) 0.0584(2) 1.07841(18) 0.0659(10) Uani 1 1 d . . . . .
H56a H 0.152663 0.035076 1.123829 0.099 Uiso 1 1 calc R . . . .
H56b H 0.146173 0.112208 1.075383 0.099 Uiso 1 1 calc R . . . .
H56c H 0.022999 0.057735 1.075986 0.099 Uiso 1 1 calc R . . . .
O3 O 0.0308(6) 0.4796(6) 0.9610(5) 0.097(3) Uani 0.5 1 d D U P A -1
C57 C -0.0592(7) 0.4944(8) 1.0201(5) 0.084(3) Uani 0.5 1 d D U P A -1
H57a H -0.044292 0.544972 1.040362 0.100 Uiso 0.5 1 calc R . P A -1
H57b H -0.037993 0.453778 1.056800 0.100 Uiso 0.5 1 calc R . P A -1
C58 C -0.2100(7) 0.4964(5) 1.0038(5) 0.083(3) Uani 0.5 1 d D U P A -1
H58a H -0.269896 0.507129 1.047758 0.124 Uiso 0.5 1 calc R . P A -1
H58b H -0.232189 0.537271 0.968217 0.124 Uiso 0.5 1 calc R . P A -1
H58c H -0.225887 0.446055 0.984659 0.124 Uiso 0.5 1 calc R . P A -1
C59 C 0.1746(6) 0.4639(4) 0.9718(4) 0.068(2) Uani 0.5 1 d D U P A -1
H59a H 0.225060 0.442085 0.927433 0.081 Uiso 0.5 1 calc R . P A -1
H59b H 0.187816 0.424781 1.010538 0.081 Uiso 0.5 1 calc R . P A -1
C60 C 0.2340(7) 0.5360(4) 0.9913(5) 0.058(2) Uani 0.5 1 d D U P A -1
H60a H 0.333589 0.523626 0.998473 0.086 Uiso 0.5 1 calc R . P A -1
H60b H 0.222301 0.574519 0.952600 0.086 Uiso 0.5 1 calc R . P A -1
H60c H 0.185098 0.557234 1.035612 0.086 Uiso 0.5 1 calc R . P A -1


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 2.2814(7) . ?
Ti1 O1 2.1535(16) . ?
Ti1 N1 2.092(2) . ?
Ti1 N3 2.1726(19) . ?
Ti1 N5 2.076(2) . ?
O1 C25 1.468(3) . ?
O1 C27 1.467(3) . ?
N1 N2 1.392(2) . ?
N1 C3 1.361(3) . ?
N2 C1 1.344(3) . ?
N2 B1 1.551(3) . ?
N3 N4 1.396(2) . ?
N3 C11 1.359(3) . ?
N4 C9 1.347(3) . ?
N4 B1 1.535(3) . ?
N5 N6 1.388(3) . ?
N5 C19 1.343(3) . ?
N6 C17 1.351(3) . ?
N6 B1 1.558(3) . ?
C1 C2 1.377(3) . ?
C1 C4 1.493(3) . ?
C2 C3 1.387(3) . ?
C3 C5 1.519(3) . ?
C5 C6 1.537(4) . ?
C5 C7 1.535(4) . ?
C5 C8 1.534(4) . ?
C9 C10 1.375(3) . ?
C9 C12 1.497(3) . ?
C10 C11 1.392(3) . ?
C11 C13 1.522(3) . ?
C13 C14 1.534(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.538(3) . ?
C17 C18 1.376(3) . ?
C17 C20 1.487(3) . ?
C18 C19 1.391(3) . ?
C19 C21 1.518(3) . ?
C21 C22 1.508(4) . ?
C21 C23 1.520(3) . ?
C21 C24 1.527(4) . ?
C25 C26 1.505(5) . ?
C27 C28 1.508(4) . ?
B2 C29 1.658(3) . ?
B2 C35 1.657(4) . ?
B2 C41 1.654(4) . ?
B2 C47 1.657(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.386(3) . ?
C30 C31 1.384(3) . ?
C30 F1 1.356(3) . ?
C31 C32 1.372(4) . ?
C31 F2 1.347(3) . ?
C32 C33 1.361(4) . ?
C32 F3 1.348(3) . ?
C33 C34 1.388(3) . ?
C33 F4 1.350(3) . ?
C34 F5 1.352(3) . ?
C35 C36 1.388(4) . ?
C35 C40 1.386(3) . ?
C36 C37 1.384(4) . ?
C36 F6 1.356(3) . ?
C37 C38 1.370(4) . ?
C37 F7 1.352(3) . ?
C38 C39 1.370(4) . ?
C38 F8 1.345(3) . ?
C39 C40 1.390(4) . ?
C39 F9 1.352(3) . ?
C40 F10 1.352(3) . ?
C41 C42 1.385(3) . ?
C41 C46 1.393(4) . ?
C42 C43 1.384(4) . ?
C42 F11 1.358(3) . ?
C43 C44 1.376(4) . ?
C43 F12 1.346(3) . ?
C44 C45 1.364(4) . ?
C44 F13 1.344(3) . ?
C45 C46 1.383(4) . ?
C45 F14 1.353(3) . ?
C46 F15 1.350(3) . ?
C47 C48 1.397(3) . ?
C47 C52 1.383(3) . ?
C48 C49 1.381(4) . ?
C48 F16 1.354(3) . ?
C49 C50 1.369(4) . ?
C49 F17 1.350(3) . ?
C50 C51 1.371(4) . ?
C50 F18 1.347(3) . ?
C51 C52 1.396(3) . ?
C51 F19 1.343(3) . ?
C52 F20 1.355(3) . ?
O2 C53 1.427(4) . ?
O2 C55 1.429(4) . ?
C53 C54 1.498(5) . ?
C55 C56 1.481(5) . ?
O3 C57 1.366(4) . ?
O3 C59 1.414(4) . ?
C57 C58 1.506(5) . ?
C59 C60 1.494(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Cl1 90.24(5) . . ?
O1 Ti1 N3 166.43(6) . . ?
N1 Ti1 Cl1 111.03(5) . . ?
N1 Ti1 O1 89.38(7) . . ?
N1 Ti1 N3 85.86(7) . . ?
N3 Ti1 Cl1 103.32(5) . . ?
N5 Ti1 Cl1 139.41(6) . . ?
N5 Ti1 O1 87.53(7) . . ?
N5 Ti1 N1 109.47(7) . . ?
N5 Ti1 N3 82.12(7) . . ?
C25 O1 Ti1 127.62(15) . . ?
C27 O1 Ti1 118.21(13) . . ?
C27 O1 C25 113.01(18) . . ?
N2 N1 Ti1 106.23(14) . . ?
C3 N1 Ti1 144.03(15) . . ?
C3 N1 N2 106.24(18) . . ?
N1 N2 B1 122.23(18) . . ?
C1 N2 N1 109.69(18) . . ?
C1 N2 B1 127.72(18) . . ?
N4 N3 Ti1 107.53(13) . . ?
C11 N3 Ti1 146.39(15) . . ?
C11 N3 N4 105.79(17) . . ?
N3 N4 B1 122.03(17) . . ?
C9 N4 N3 110.00(18) . . ?
C9 N4 B1 127.83(18) . . ?
N6 N5 Ti1 108.13(14) . . ?
C19 N5 Ti1 143.08(16) . . ?
C19 N5 N6 107.28(18) . . ?
N5 N6 B1 118.45(17) . . ?
C17 N6 N5 108.79(18) . . ?
C17 N6 B1 129.49(19) . . ?
N2 C1 C2 107.8(2) . . ?
N2 C1 C4 123.5(2) . . ?
C2 C1 C4 128.6(2) . . ?
C1 C2 C3 107.3(2) . . ?
N1 C3 C2 108.9(2) . . ?
N1 C3 C5 124.4(2) . . ?
C2 C3 C5 126.6(2) . . ?
C3 C5 C6 109.1(2) . . ?
C3 C5 C7 111.2(2) . . ?
C3 C5 C8 109.1(2) . . ?
C7 C5 C6 110.2(2) . . ?
C8 C5 C6 109.1(2) . . ?
C8 C5 C7 108.2(2) . . ?
N4 C9 C10 107.74(19) . . ?
N4 C9 C12 123.3(2) . . ?
C10 C9 C12 129.0(2) . . ?
C9 C10 C11 107.2(2) . . ?
N3 C11 C10 109.28(19) . . ?
N3 C11 C13 124.99(19) . . ?
C10 C11 C13 125.7(2) . . ?
C11 C13 C14 110.83(19) . . ?
C11 C13 C15 110.1(2) . . ?
C11 C13 C16 109.25(19) . . ?
C14 C13 C16 107.8(2) . . ?
C15 C13 C14 110.76(19) . . ?
C15 C13 C16 108.0(2) . . ?
N6 C17 C18 108.1(2) . . ?
N6 C17 C20 122.8(2) . . ?
C18 C17 C20 129.1(2) . . ?
C17 C18 C19 106.9(2) . . ?
N5 C19 C18 108.9(2) . . ?
N5 C19 C21 122.6(2) . . ?
C18 C19 C21 128.3(2) . . ?
C19 C21 C23 110.5(2) . . ?
C19 C21 C24 106.3(2) . . ?
C22 C21 C19 110.8(2) . . ?
C22 C21 C23 111.4(2) . . ?
C22 C21 C24 109.2(3) . . ?
C23 C21 C24 108.5(3) . . ?
O1 C25 C26 114.5(3) . . ?
O1 C27 C28 113.8(2) . . ?
N2 B1 N6 112.03(18) . . ?
N4 B1 N2 109.00(18) . . ?
N4 B1 N6 107.65(19) . . ?
C35 B2 C29 112.38(19) . . ?
C35 B2 C47 101.70(18) . . ?
C41 B2 C29 102.02(18) . . ?
C41 B2 C35 113.92(19) . . ?
C41 B2 C47 113.02(19) . . ?
C47 B2 C29 114.30(19) . . ?
C30 C29 B2 118.9(2) . . ?
C34 C29 B2 127.3(2) . . ?
C34 C29 C30 113.3(2) . . ?
C31 C30 C29 124.8(2) . . ?
F1 C30 C29 119.0(2) . . ?
F1 C30 C31 116.2(2) . . ?
C32 C31 C30 118.8(3) . . ?
F2 C31 C30 121.1(3) . . ?
F2 C31 C32 120.0(2) . . ?
C33 C32 C31 119.3(2) . . ?
F3 C32 C31 120.1(3) . . ?
F3 C32 C33 120.6(3) . . ?
C32 C33 C34 120.1(3) . . ?
F4 C33 C32 120.1(2) . . ?
F4 C33 C34 119.8(3) . . ?
C29 C34 C33 123.6(2) . . ?
F5 C34 C29 121.7(2) . . ?
F5 C34 C33 114.7(2) . . ?
C36 C35 B2 118.7(2) . . ?
C40 C35 B2 127.8(2) . . ?
C40 C35 C36 113.3(2) . . ?
C37 C36 C35 125.1(2) . . ?
F6 C36 C35 119.4(2) . . ?
F6 C36 C37 115.5(2) . . ?
C38 C37 C36 119.0(3) . . ?
F7 C37 C36 120.7(3) . . ?
F7 C37 C38 120.3(2) . . ?
C37 C38 C39 118.8(2) . . ?
F8 C38 C37 120.8(3) . . ?
F8 C38 C39 120.4(3) . . ?
C38 C39 C40 120.4(2) . . ?
F9 C39 C38 119.5(2) . . ?
F9 C39 C40 120.1(3) . . ?
C35 C40 C39 123.3(3) . . ?
F10 C40 C35 121.3(2) . . ?
F10 C40 C39 115.3(2) . . ?
C42 C41 B2 119.3(2) . . ?
C42 C41 C46 113.5(2) . . ?
C46 C41 B2 126.8(2) . . ?
C43 C42 C41 124.8(3) . . ?
F11 C42 C41 119.3(2) . . ?
F11 C42 C43 115.9(2) . . ?
C44 C43 C42 118.8(2) . . ?
F12 C43 C42 120.8(3) . . ?
F12 C43 C44 120.4(3) . . ?
C45 C44 C43 119.2(3) . . ?
F13 C44 C43 120.0(3) . . ?
F13 C44 C45 120.8(3) . . ?
C44 C45 C46 120.4(3) . . ?
F14 C45 C44 119.4(3) . . ?
F14 C45 C46 120.2(3) . . ?
C45 C46 C41 123.3(2) . . ?
F15 C46 C41 121.2(2) . . ?
F15 C46 C45 115.5(2) . . ?
C48 C47 B2 118.3(2) . . ?
C52 C47 B2 128.2(2) . . ?
C52 C47 C48 113.1(2) . . ?
C49 C48 C47 124.5(2) . . ?
F16 C48 C47 118.9(2) . . ?
F16 C48 C49 116.6(2) . . ?
C50 C49 C48 119.5(2) . . ?
F17 C49 C48 120.4(3) . . ?
F17 C49 C50 120.2(2) . . ?
C49 C50 C51 119.4(2) . . ?
F18 C50 C49 120.6(2) . . ?
F18 C50 C51 120.0(3) . . ?
C50 C51 C52 119.3(3) . . ?
F19 C51 C50 119.6(2) . . ?
F19 C51 C52 121.1(2) . . ?
C47 C52 C51 124.2(2) . . ?
F20 C52 C47 120.9(2) . . ?
F20 C52 C51 114.8(2) . . ?
C53 O2 C55 113.6(3) . . ?
O2 C53 C54 109.1(3) . . ?
O2 C55 C56 110.0(3) . . ?
C57 O3 C59 117.6(5) . . ?
O3 C57 C58 112.7(5) . . ?
O3 C59 C60 111.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_90004_4
_database_code_depnum_ccdc_archive 'CCDC 2249024'
loop_
_audit_author_name
_audit_author_address
'Taylor M. Keller'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#Crystallographer: Taylor M. Keller

_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C27 H49 B F N7 Si Ti'
_chemical_formula_sum            'C27 H49 B F N7 Si Ti'
_chemical_formula_weight         577.53
_chemical_oxdiff_formula         C27H49BFN7SiTi

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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   60.7204(15)
_cell_length_b                   21.7118(6)
_cell_length_c                   10.0607(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13263.5(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    19270
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.5360
_cell_measurement_theta_min      2.2940
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plank
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31428
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  30.00   0.50   90.00    --    6.66 -77.00 -30.00  110
  2  ω     -9.00  59.00   0.50   90.00    --    6.66  57.00-180.00  136
  3  ω    -17.00  25.00   0.50   90.00    --    6.66  77.00-120.00   84
  4  ω    -73.00   5.00   0.50   90.00    --    6.66 -19.00-120.00  156
  5  ω    -73.00 -35.00   0.50   90.00    --    6.66 -19.00-180.00   76
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0105530000
_diffrn_orient_matrix_UB_12      0.0137235000
_diffrn_orient_matrix_UB_13      -0.0059696000
_diffrn_orient_matrix_UB_21      0.0047336000
_diffrn_orient_matrix_UB_22      -0.0253308000
_diffrn_orient_matrix_UB_23      0.0341395000
_diffrn_orient_matrix_UB_31      0.0016080000
_diffrn_orient_matrix_UB_32      -0.0154122000
_diffrn_orient_matrix_UB_33      -0.0614058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                7612
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+6.8356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0666
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.69471(2) 0.43086(2) 0.46005(3) 0.01346(7) Uani 1 1 d . . . . .
Si1 Si 0.69081(2) 0.28846(3) 0.59075(6) 0.02892(13) Uani 1 1 d . . . . .
F1 F 0.72318(2) 0.43829(5) 0.52243(12) 0.0232(2) Uani 1 1 d . . . . .
N1 N 0.70839(2) 0.45177(7) 0.26946(15) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.70828(2) 0.51573(7) 0.27218(15) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.66429(2) 0.46136(7) 0.35394(15) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.66724(2) 0.51965(7) 0.30302(14) 0.0168(3) Uani 1 1 d . . . . .
N5 N 0.68749(2) 0.51213(7) 0.57113(15) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.69085(2) 0.56134(7) 0.48607(14) 0.0161(3) Uani 1 1 d . . . . .
N7 N 0.68756(3) 0.35893(8) 0.51301(18) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.72657(3) 0.43474(8) 0.20238(18) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.73806(3) 0.48694(9) 0.16037(18) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.751343 0.487853 0.110498 0.025 Uiso 1 1 calc R U . . .
C3 C 0.72621(3) 0.53699(8) 0.20599(18) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.73313(3) 0.36791(9) 0.1860(2) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.74586(4) 0.36031(11) 0.0554(2) 0.0338(5) Uani 1 1 d . . . . .
H5A H 0.736432 0.372398 -0.019272 0.051 Uiso 1 1 calc R U . . .
H5B H 0.750282 0.317173 0.044845 0.051 Uiso 1 1 calc R U . . .
H5C H 0.759003 0.386501 0.057015 0.051 Uiso 1 1 calc R U . . .
C6 C 0.74822(4) 0.34998(10) 0.3022(2) 0.0352(5) Uani 1 1 d . . . . .
H6A H 0.760790 0.378230 0.305746 0.053 Uiso 1 1 calc R U . . .
H6B H 0.753532 0.307776 0.289444 0.053 Uiso 1 1 calc R U . . .
H6C H 0.739952 0.352490 0.385745 0.053 Uiso 1 1 calc R U . . .
C7 C 0.71293(4) 0.32595(10) 0.1824(3) 0.0369(6) Uani 1 1 d . . . . .
H7A H 0.704588 0.330605 0.265235 0.055 Uiso 1 1 calc R U . . .
H7B H 0.717664 0.283033 0.172853 0.055 Uiso 1 1 calc R U . . .
H7C H 0.703571 0.337318 0.106947 0.055 Uiso 1 1 calc R U . . .
C8 C 0.73125(3) 0.60373(9) 0.1876(2) 0.0248(4) Uani 1 1 d . . . . .
H8A H 0.719276 0.623348 0.137809 0.037 Uiso 1 1 calc R U . . .
H8B H 0.745065 0.608144 0.138121 0.037 Uiso 1 1 calc R U . . .
H8C H 0.732712 0.623530 0.274654 0.037 Uiso 1 1 calc R U . . .
C9 C 0.64394(3) 0.44332(9) 0.31688(19) 0.0214(4) Uani 1 1 d . . . . .
C10 C 0.63412(3) 0.49005(10) 0.2424(2) 0.0270(4) Uani 1 1 d . . . . .
H10 H 0.619848 0.489229 0.203684 0.032 Uiso 1 1 calc R U . . .
C11 C 0.64915(3) 0.53776(10) 0.23568(18) 0.0232(4) Uani 1 1 d . . . . .
C12 C 0.63375(3) 0.38160(11) 0.3529(2) 0.0305(5) Uani 1 1 d . . . . .
C13 C 0.64703(4) 0.32899(11) 0.2897(3) 0.0402(6) Uani 1 1 d . . . . .
H13A H 0.647357 0.334353 0.193039 0.060 Uiso 1 1 calc R U . . .
H13B H 0.640090 0.289487 0.311375 0.060 Uiso 1 1 calc R U . . .
H13C H 0.662103 0.329559 0.324472 0.060 Uiso 1 1 calc R U . . .
C14 C 0.63242(4) 0.37492(12) 0.5044(3) 0.0381(5) Uani 1 1 d . . . . .
H14A H 0.647329 0.374759 0.541762 0.057 Uiso 1 1 calc R U . . .
H14B H 0.625006 0.336198 0.526732 0.057 Uiso 1 1 calc R U . . .
H14C H 0.624092 0.409543 0.541507 0.057 Uiso 1 1 calc R U . . .
C15 C 0.61011(4) 0.37913(13) 0.2991(3) 0.0468(7) Uani 1 1 d . . . . .
H15A H 0.601294 0.411511 0.341246 0.070 Uiso 1 1 calc R U . . .
H15B H 0.603650 0.338818 0.319106 0.070 Uiso 1 1 calc R U . . .
H15C H 0.610299 0.385485 0.202704 0.070 Uiso 1 1 calc R U . . .
C16 C 0.64668(4) 0.59930(11) 0.1702(2) 0.0341(5) Uani 1 1 d . . . . .
H16A H 0.643923 0.630779 0.238003 0.051 Uiso 1 1 calc R U . . .
H16B H 0.634273 0.598033 0.107942 0.051 Uiso 1 1 calc R U . . .
H16C H 0.660214 0.609356 0.121823 0.051 Uiso 1 1 calc R U . . .
C17 C 0.68857(3) 0.53448(9) 0.69596(18) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.69242(3) 0.59777(9) 0.6906(2) 0.0235(4) Uani 1 1 d . . . . .
H18 H 0.693873 0.624956 0.764046 0.028 Uiso 1 1 calc R U . . .
C19 C 0.69371(3) 0.61319(8) 0.5580(2) 0.0203(4) Uani 1 1 d . . . . .
C20 C 0.68543(4) 0.49383(10) 0.8173(2) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.68544(7) 0.53407(15) 0.9414(2) 0.0602(9) Uani 1 1 d . . . . .
H21A H 0.699711 0.554787 0.949721 0.090 Uiso 1 1 calc R U . . .
H21B H 0.682879 0.508329 1.019930 0.090 Uiso 1 1 calc R U . . .
H21C H 0.673732 0.564973 0.934422 0.090 Uiso 1 1 calc R U . . .
C22 C 0.66351(5) 0.45995(14) 0.8067(3) 0.0468(6) Uani 1 1 d . . . . .
H22A H 0.651508 0.489952 0.799859 0.070 Uiso 1 1 calc R U . . .
H22B H 0.661345 0.434384 0.885864 0.070 Uiso 1 1 calc R U . . .
H22C H 0.663595 0.433716 0.727384 0.070 Uiso 1 1 calc R U . . .
C23 C 0.70424(5) 0.44769(14) 0.8282(3) 0.0467(7) Uani 1 1 d . . . . .
H23A H 0.703905 0.419882 0.751460 0.070 Uiso 1 1 calc R U . . .
H23B H 0.702599 0.423723 0.910116 0.070 Uiso 1 1 calc R U . . .
H23C H 0.718311 0.469769 0.829894 0.070 Uiso 1 1 calc R U . . .
C24 C 0.69649(4) 0.67552(9) 0.4969(2) 0.0279(4) Uani 1 1 d . . . . .
H24A H 0.708906 0.674709 0.434639 0.042 Uiso 1 1 calc R U . . .
H24B H 0.699381 0.705862 0.566843 0.042 Uiso 1 1 calc R U . . .
H24C H 0.683019 0.686811 0.449115 0.042 Uiso 1 1 calc R U . . .
C25 C 0.71823(4) 0.28433(11) 0.6740(3) 0.0447(6) Uani 1 1 d . . . . .
H25A H 0.729899 0.287158 0.606953 0.067 Uiso 1 1 calc R U . . .
H25B H 0.719529 0.245154 0.721706 0.067 Uiso 1 1 calc R U . . .
H25C H 0.719668 0.318520 0.736989 0.067 Uiso 1 1 calc R U . . .
C26 C 0.68919(6) 0.22422(11) 0.4675(3) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.674861 0.225297 0.422794 0.080 Uiso 1 1 calc R U . . .
H26B H 0.690928 0.184747 0.513575 0.080 Uiso 1 1 calc R U . . .
H26C H 0.700948 0.228930 0.401532 0.080 Uiso 1 1 calc R U . . .
C27 C 0.66872(5) 0.27645(14) 0.7165(4) 0.0568(8) Uani 1 1 d . . . . .
H27A H 0.670055 0.307540 0.786690 0.085 Uiso 1 1 calc R U . . .
H27B H 0.670197 0.235269 0.755437 0.085 Uiso 1 1 calc R U . . .
H27C H 0.654290 0.280203 0.673692 0.085 Uiso 1 1 calc R U . . .
B1 B 0.68887(3) 0.55399(9) 0.3316(2) 0.0161(4) Uani 1 1 d . . . . .
H1 H 0.688440 0.595574 0.289007 0.019 Uiso 1 1 calc R U . . .


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 F1 1.8461(11) . ?
Ti1 N1 2.1385(15) . ?
Ti1 N3 2.2338(15) . ?
Ti1 N5 2.1340(16) . ?
Ti1 N7 1.7062(17) . ?
Si1 N7 1.7296(18) . ?
Si1 C25 1.866(2) . ?
Si1 C26 1.869(3) . ?
Si1 C27 1.862(3) . ?
N1 N2 1.389(2) . ?
N1 C1 1.345(2) . ?
N2 C3 1.357(2) . ?
N2 B1 1.561(2) . ?
N3 N4 1.377(2) . ?
N3 C9 1.349(2) . ?
N4 C11 1.349(2) . ?
N4 B1 1.537(2) . ?
N5 N6 1.384(2) . ?
N5 C17 1.348(2) . ?
N6 C19 1.349(2) . ?
N6 B1 1.566(2) . ?
C1 C2 1.397(3) . ?
C1 C4 1.514(2) . ?
C2 C3 1.382(3) . ?
C3 C8 1.493(2) . ?
C4 C5 1.534(3) . ?
C4 C6 1.536(3) . ?
C4 C7 1.529(3) . ?
C9 C10 1.395(3) . ?
C9 C12 1.520(3) . ?
C10 C11 1.382(3) . ?
C11 C16 1.497(3) . ?
C12 C13 1.536(3) . ?
C12 C14 1.533(3) . ?
C12 C15 1.535(3) . ?
C17 C18 1.395(3) . ?
C17 C20 1.519(3) . ?
C18 C19 1.378(3) . ?
C19 C24 1.496(3) . ?
C20 C21 1.524(3) . ?
C20 C22 1.524(4) . ?
C20 C23 1.523(3) . ?

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
F1 Ti1 N1 85.55(6) . . ?
F1 Ti1 N3 155.62(6) . . ?
F1 Ti1 N5 86.67(5) . . ?
N1 Ti1 N3 80.20(6) . . ?
N5 Ti1 N1 111.95(6) . . ?
N5 Ti1 N3 80.53(6) . . ?
N7 Ti1 F1 102.25(7) . . ?
N7 Ti1 N1 124.97(7) . . ?
N7 Ti1 N3 102.13(7) . . ?
N7 Ti1 N5 122.75(8) . . ?
N7 Si1 C25 110.32(10) . . ?
N7 Si1 C26 110.75(11) . . ?
N7 Si1 C27 110.43(11) . . ?
C25 Si1 C26 107.98(14) . . ?
C27 Si1 C25 109.33(15) . . ?
C27 Si1 C26 107.97(16) . . ?
N2 N1 Ti1 101.10(10) . . ?
C1 N1 Ti1 135.24(12) . . ?
C1 N1 N2 106.78(14) . . ?
N1 N2 B1 122.90(14) . . ?
C3 N2 N1 109.04(14) . . ?
C3 N2 B1 127.80(15) . . ?
N4 N3 Ti1 110.03(10) . . ?
C9 N3 Ti1 143.47(13) . . ?
C9 N3 N4 106.46(15) . . ?
N3 N4 B1 119.17(14) . . ?
C11 N4 N3 110.40(15) . . ?
C11 N4 B1 130.41(16) . . ?
N6 N5 Ti1 106.51(11) . . ?
C17 N5 Ti1 140.86(13) . . ?
C17 N5 N6 106.92(15) . . ?
N5 N6 B1 121.55(14) . . ?
C19 N6 N5 109.37(14) . . ?
C19 N6 B1 128.79(15) . . ?
Ti1 N7 Si1 157.19(11) . . ?
N1 C1 C2 109.80(15) . . ?
N1 C1 C4 122.28(16) . . ?
C2 C1 C4 127.83(16) . . ?
C3 C2 C1 106.10(15) . . ?
N2 C3 C2 108.27(15) . . ?
N2 C3 C8 123.74(16) . . ?
C2 C3 C8 127.99(16) . . ?
C1 C4 C5 109.22(17) . . ?
C1 C4 C6 108.49(16) . . ?
C1 C4 C7 111.25(15) . . ?
C5 C4 C6 108.96(17) . . ?
C7 C4 C5 108.68(18) . . ?
C7 C4 C6 110.21(19) . . ?
N3 C9 C10 109.21(17) . . ?
N3 C9 C12 124.27(17) . . ?
C10 C9 C12 126.52(17) . . ?
C11 C10 C9 106.78(16) . . ?
N4 C11 C10 107.14(17) . . ?
N4 C11 C16 124.24(18) . . ?
C10 C11 C16 128.61(17) . . ?
C9 C12 C13 110.07(18) . . ?
C9 C12 C14 110.00(18) . . ?
C9 C12 C15 109.11(19) . . ?
C14 C12 C13 111.6(2) . . ?
C14 C12 C15 107.4(2) . . ?
C15 C12 C13 108.6(2) . . ?
N5 C17 C18 109.06(17) . . ?
N5 C17 C20 122.27(17) . . ?
C18 C17 C20 128.66(18) . . ?
C19 C18 C17 106.64(17) . . ?
N6 C19 C18 108.00(17) . . ?
N6 C19 C24 123.31(17) . . ?
C18 C19 C24 128.61(18) . . ?
C17 C20 C21 109.00(19) . . ?
C17 C20 C22 109.49(17) . . ?
C17 C20 C23 110.21(18) . . ?
C21 C20 C22 109.6(2) . . ?
C23 C20 C21 108.5(2) . . ?
C23 C20 C22 110.0(2) . . ?
N2 B1 N6 112.10(14) . . ?
N4 B1 N2 108.37(14) . . ?
N4 B1 N6 107.51(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.504
####################################################################### 
# 
# 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_9544_3-THF
_database_code_depnum_ccdc_archive 'CCDC 2249021'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2019-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C28 H48 B Cl N6 O Ti, B C24 F20, C4 H8 O'
_chemical_formula_sum            'C56 H56 B2 Cl F20 N6 O2 Ti'
_chemical_formula_weight         1330.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6595(6)
_cell_length_b                   16.8693(10)
_cell_length_c                   19.7287(12)
_cell_angle_alpha                104.961(2)
_cell_angle_beta                 92.699(2)
_cell_angle_gamma                96.031(2)
_cell_volume                     3079.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.259
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                57456
_reflns_number_total             70106
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         70106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+4.0986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          
;Refined as a 2-component twin. The data were corrected for the presence 
 of disordered solvent using the program SQUEEZE.,Twin,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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 0.95690(6) 0.62754(4) 0.26816(3) 0.01147(14) Uani 1 1 d . . . . .
Cl1 Cl 1.17380(9) 0.59814(5) 0.23452(5) 0.0197(2) Uani 1 1 d . . . . .
O1 O 1.0396(2) 0.75275(14) 0.31036(13) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.8407(3) 0.65926(17) 0.18899(15) 0.0147(6) Uani 1 1 d . . . . .
N2 N 0.7071(3) 0.66598(17) 0.21230(15) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.8254(3) 0.51110(17) 0.23659(15) 0.0137(6) Uani 1 1 d . . . . .
N4 N 0.6864(3) 0.52635(16) 0.23667(15) 0.0132(6) Uani 1 1 d . . . . .
N5 N 0.8415(3) 0.64591(17) 0.35687(15) 0.0130(6) Uani 1 1 d . . . . .
N6 N 0.7036(3) 0.65219(17) 0.33835(15) 0.0134(6) Uani 1 1 d . . . . .
C1 C 0.6416(4) 0.7142(2) 0.1797(2) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.7302(4) 0.7379(2) 0.1342(2) 0.0213(9) Uani 1 1 d . . . . .
H2 H 0.710977 0.771772 0.104107 0.026 Uiso 1 1 calc R . . . .
C3 C 0.8529(4) 0.7035(2) 0.14018(19) 0.0154(8) Uani 1 1 d . . . . .
C4 C 0.4968(4) 0.7346(3) 0.1935(2) 0.0307(10) Uani 1 1 d . . . . .
H4a H 0.431295 0.683704 0.180122 0.046 Uiso 1 1 calc GR . . . .
H4b H 0.471229 0.772050 0.165635 0.046 Uiso 1 1 calc GR . . . .
H4c H 0.493026 0.761452 0.243592 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.9778(4) 0.7051(2) 0.09577(19) 0.0186(8) Uani 1 1 d . . . . .
C6 C 1.0028(4) 0.6154(2) 0.0600(2) 0.0275(10) Uani 1 1 d . . . . .
H6a H 1.081129 0.616106 0.030226 0.041 Uiso 1 1 calc GR . . . .
H6b H 0.918543 0.586126 0.030911 0.041 Uiso 1 1 calc GR . . . .
H6c H 1.024571 0.587152 0.096039 0.041 Uiso 1 1 calc GR . . . .
C7 C 1.1097(4) 0.7526(2) 0.1414(2) 0.0241(9) Uani 1 1 d . . . . .
H7a H 1.136443 0.722675 0.175552 0.036 Uiso 1 1 calc GR . . . .
H7b H 1.090276 0.807963 0.166484 0.036 Uiso 1 1 calc GR . . . .
H7c H 1.186193 0.757177 0.111212 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.9452(4) 0.7491(2) 0.03895(19) 0.0235(9) Uani 1 1 d . . . . .
H8a H 0.926088 0.805424 0.061362 0.035 Uiso 1 1 calc GR . . . .
H8b H 0.863178 0.718690 0.008590 0.035 Uiso 1 1 calc GR . . . .
H8c H 1.025414 0.751242 0.010599 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.6009(4) 0.4546(2) 0.21820(19) 0.0156(8) Uani 1 1 d . . . . .
C10 C 0.6827(4) 0.3913(2) 0.20535(19) 0.0182(8) Uani 1 1 d . . . . .
H10 H 0.650594 0.333855 0.191287 0.022 Uiso 1 1 calc R . . . .
C11 C 0.8216(4) 0.4268(2) 0.21670(18) 0.0143(7) Uani 1 1 d . . . . .
C12 C 0.4443(4) 0.4509(2) 0.2134(2) 0.0236(9) Uani 1 1 d . . . . .
H12a H 0.412619 0.469804 0.260745 0.035 Uiso 1 1 calc GR . . . .
H12b H 0.402571 0.393825 0.191863 0.035 Uiso 1 1 calc GR . . . .
H12c H 0.415688 0.486577 0.184576 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.9503(4) 0.3816(2) 0.2060(2) 0.0174(8) Uani 1 1 d . . . . .
C14 C 1.0177(4) 0.3962(2) 0.1405(2) 0.0251(9) Uani 1 1 d . . . . .
H14a H 0.949337 0.377337 0.099682 0.038 Uiso 1 1 calc GR . . . .
H14b H 1.098321 0.365225 0.131965 0.038 Uiso 1 1 calc GR . . . .
H14c H 1.048356 0.455288 0.148254 0.038 Uiso 1 1 calc GR . . . .
C15 C 1.0540(4) 0.4070(2) 0.2709(2) 0.0206(8) Uani 1 1 d . . . . .
H15a H 1.087998 0.465910 0.280456 0.031 Uiso 1 1 calc GR . . . .
H15b H 1.132845 0.374552 0.262404 0.031 Uiso 1 1 calc GR . . . .
H15c H 1.007596 0.396796 0.311507 0.031 Uiso 1 1 calc GR . . . .
C16 C 0.9040(4) 0.2876(2) 0.1917(2) 0.0265(10) Uani 1 1 d . . . . .
H16a H 0.855218 0.276854 0.231444 0.040 Uiso 1 1 calc GR . . . .
H16b H 0.986271 0.257804 0.185773 0.040 Uiso 1 1 calc GR . . . .
H16c H 0.841094 0.268623 0.148695 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.6401(4) 0.6812(2) 0.39774(19) 0.0164(8) Uani 1 1 d . . . . .
C18 C 0.7357(4) 0.6938(2) 0.45477(19) 0.0163(8) Uani 1 1 d . . . . .
H18 H 0.720013 0.714799 0.502938 0.020 Uiso 1 1 calc R . . . .
C19 C 0.8601(4) 0.6697(2) 0.42772(18) 0.0129(7) Uani 1 1 d . . . . .
C20 C 0.4877(4) 0.6917(3) 0.3961(2) 0.0287(10) Uani 1 1 d . . . . .
H20a H 0.470407 0.732862 0.370540 0.043 Uiso 1 1 calc GR . . . .
H20b H 0.460516 0.710421 0.444318 0.043 Uiso 1 1 calc GR . . . .
H20c H 0.432811 0.638768 0.372296 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9941(4) 0.6621(2) 0.46691(18) 0.0171(8) Uani 1 1 d . . . . .
C22 C 1.0898(4) 0.6144(2) 0.4161(2) 0.0244(9) Uani 1 1 d . . . . .
H22a H 1.040776 0.560004 0.391368 0.037 Uiso 1 1 calc GR . . . .
H22b H 1.174107 0.607464 0.442492 0.037 Uiso 1 1 calc GR . . . .
H22c H 1.115817 0.645218 0.381817 0.037 Uiso 1 1 calc GR . . . .
C23 C 1.0676(4) 0.7480(2) 0.5061(2) 0.0282(10) Uani 1 1 d . . . . .
H23a H 1.088678 0.780274 0.472330 0.042 Uiso 1 1 calc GR . . . .
H23b H 1.154578 0.742115 0.531006 0.042 Uiso 1 1 calc GR . . . .
H23c H 1.006385 0.776420 0.540159 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.9551(4) 0.6125(2) 0.5201(2) 0.0281(10) Uani 1 1 d . . . . .
H24a H 0.897700 0.643547 0.554703 0.042 Uiso 1 1 calc GR . . . .
H24b H 1.040410 0.603062 0.544272 0.042 Uiso 1 1 calc GR . . . .
H24c H 0.902457 0.559165 0.495245 0.042 Uiso 1 1 calc GR . . . .
C25 C 1.1839(4) 0.7934(2) 0.3312(2) 0.0186(8) Uani 1 1 d . . . . .
H25a H 1.238917 0.788415 0.289580 0.022 Uiso 1 1 calc R . . . .
H25b H 1.230650 0.768276 0.364828 0.022 Uiso 1 1 calc R . . . .
C26 C 1.1696(4) 0.8834(2) 0.3656(2) 0.0194(8) Uani 1 1 d . . . . .
H26a H 1.249340 0.920403 0.356853 0.023 Uiso 1 1 calc R . . . .
H26b H 1.163465 0.893270 0.417035 0.023 Uiso 1 1 calc R . . . .
C27 C 1.0332(4) 0.8967(2) 0.3297(2) 0.0192(8) Uani 1 1 d . . . . .
H27a H 0.992297 0.944331 0.358716 0.023 Uiso 1 1 calc R . . . .
H27b H 1.047502 0.905334 0.282696 0.023 Uiso 1 1 calc R . . . .
C28 C 0.9425(4) 0.8162(2) 0.3243(2) 0.0204(8) Uani 1 1 d . . . . .
H28a H 0.898007 0.817553 0.368707 0.024 Uiso 1 1 calc R . . . .
H28b H 0.868662 0.805063 0.285336 0.024 Uiso 1 1 calc R . . . .
B1 B 0.6445(4) 0.6144(2) 0.2614(2) 0.0138(8) Uani 1 1 d . . . . .
H1 H 0.540473 0.612018 0.258255 0.017 Uiso 1 1 calc R . . . .
B2 B 0.4274(4) 0.1514(2) 0.3132(2) 0.0143(9) Uani 1 1 d . . . . .
C29 C 0.5509(4) 0.0954(2) 0.28014(18) 0.0143(7) Uani 1 1 d . . . . .
C30 C 0.6260(4) 0.1147(2) 0.22678(19) 0.0171(8) Uani 1 1 d . . . . .
C31 C 0.7229(4) 0.0690(2) 0.1919(2) 0.0230(9) Uani 1 1 d . . . . .
C32 C 0.7506(4) -0.0022(2) 0.2086(2) 0.0255(9) Uani 1 1 d . . . . .
C33 C 0.6780(4) -0.0259(2) 0.2598(2) 0.0205(8) Uani 1 1 d . . . . .
C34 C 0.5815(4) 0.0216(2) 0.29348(19) 0.0171(8) Uani 1 1 d . . . . .
C35 C 0.3127(3) 0.1309(2) 0.24378(18) 0.0129(7) Uani 1 1 d . . . . .
C36 C 0.2885(4) 0.1833(2) 0.20138(19) 0.0154(8) Uani 1 1 d . . . . .
C37 C 0.2062(4) 0.1597(2) 0.13892(19) 0.0173(8) Uani 1 1 d . . . . .
C38 C 0.1418(4) 0.0796(2) 0.1146(2) 0.0226(9) Uani 1 1 d . . . . .
C39 C 0.1637(4) 0.0247(2) 0.1536(2) 0.0194(8) Uani 1 1 d . . . . .
C40 C 0.2465(4) 0.0511(2) 0.21572(19) 0.0159(8) Uani 1 1 d . . . . .
C41 C 0.3664(4) 0.1266(2) 0.38293(18) 0.0140(7) Uani 1 1 d . . . . .
C42 C 0.2276(4) 0.1069(2) 0.39538(18) 0.0146(8) Uani 1 1 d . . . . .
C43 C 0.1870(4) 0.0875(2) 0.4561(2) 0.0176(8) Uani 1 1 d . . . . .
C44 C 0.2854(4) 0.0864(2) 0.50812(19) 0.0200(8) Uani 1 1 d . . . . .
C45 C 0.4243(4) 0.1066(2) 0.4996(2) 0.0210(8) Uani 1 1 d . . . . .
C46 C 0.4602(4) 0.1278(2) 0.43920(19) 0.0189(8) Uani 1 1 d . . . . .
C47 C 0.4792(4) 0.2519(2) 0.34296(17) 0.0140(7) Uani 1 1 d . . . . .
C48 C 0.3791(4) 0.3055(2) 0.36188(18) 0.0153(8) Uani 1 1 d . . . . .
C49 C 0.4063(4) 0.3907(2) 0.38562(19) 0.0193(8) Uani 1 1 d . . . . .
C50 C 0.5428(4) 0.4267(2) 0.3930(2) 0.0224(9) Uani 1 1 d . . . . .
C51 C 0.6469(4) 0.3776(2) 0.3765(2) 0.0215(9) Uani 1 1 d . . . . .
C52 C 0.6148(4) 0.2921(2) 0.35366(19) 0.0175(8) Uani 1 1 d . . . . .
F1 F 0.6011(2) 0.18305(12) 0.20587(11) 0.0199(5) Uani 1 1 d . . . . .
F2 F 0.7914(2) 0.09250(14) 0.14026(12) 0.0313(6) Uani 1 1 d . . . . .
F3 F 0.8444(2) -0.04840(14) 0.17523(13) 0.0376(6) Uani 1 1 d . . . . .
F4 F 0.7003(2) -0.09714(13) 0.27618(12) 0.0314(6) Uani 1 1 d . . . . .
F5 F 0.5124(2) -0.01019(12) 0.34119(11) 0.0241(5) Uani 1 1 d . . . . .
F6 F 0.3488(2) 0.26297(11) 0.21861(10) 0.0206(5) Uani 1 1 d . . . . .
F7 F 0.1899(2) 0.21459(13) 0.10079(11) 0.0279(5) Uani 1 1 d . . . . .
F8 F 0.0626(3) 0.05628(14) 0.05349(12) 0.0359(6) Uani 1 1 d . . . . .
F9 F 0.1073(2) -0.05473(13) 0.12937(12) 0.0290(6) Uani 1 1 d . . . . .
F10 F 0.2666(2) -0.00779(12) 0.25011(11) 0.0206(5) Uani 1 1 d . . . . .
F11 F 0.1226(2) 0.10557(12) 0.34681(10) 0.0193(5) Uani 1 1 d . . . . .
F12 F 0.0506(2) 0.06890(13) 0.46453(11) 0.0259(5) Uani 1 1 d . . . . .
F13 F 0.2474(3) 0.06618(14) 0.56697(11) 0.0318(6) Uani 1 1 d . . . . .
F14 F 0.5235(2) 0.10629(14) 0.55019(11) 0.0312(6) Uani 1 1 d . . . . .
F15 F 0.5987(2) 0.14892(13) 0.43511(11) 0.0229(5) Uani 1 1 d . . . . .
F16 F 0.2419(2) 0.27407(12) 0.35423(11) 0.0194(5) Uani 1 1 d . . . . .
F17 F 0.3033(2) 0.43897(12) 0.40042(12) 0.0290(6) Uani 1 1 d . . . . .
F18 F 0.5727(3) 0.50972(13) 0.41547(13) 0.0365(6) Uani 1 1 d . . . . .
F19 F 0.7804(2) 0.41283(14) 0.38172(12) 0.0331(6) Uani 1 1 d . . . . .
F20 F 0.7258(2) 0.24900(13) 0.34037(11) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.5507(4) 0.8745(2) 0.08479(18) 0.0583(10) Uani 1 1 d . . . . .
C53 C 0.6034(6) 0.8810(4) 0.0192(3) 0.0683(18) Uani 1 1 d . . . . .
H53a H 0.666496 0.838535 0.002651 0.082 Uiso 1 1 calc R . . . .
H53b H 0.655628 0.936287 0.024684 0.082 Uiso 1 1 calc R . . . .
C54 C 0.4813(7) 0.8680(5) -0.0302(3) 0.099(3) Uani 1 1 d . . . . .
H54a H 0.470154 0.811323 -0.061854 0.119 Uiso 1 1 calc R . . . .
H54b H 0.489533 0.908113 -0.059041 0.119 Uiso 1 1 calc R . . . .
C55 C 0.3564(6) 0.8813(5) 0.0160(3) 0.089(2) Uani 1 1 d . . . . .
H55a H 0.303848 0.924799 0.005989 0.106 Uiso 1 1 calc R . . . .
H55b H 0.292126 0.829473 0.008262 0.106 Uiso 1 1 calc R . . . .
C56 C 0.4230(5) 0.9069(3) 0.0880(3) 0.0531(14) Uani 1 1 d . . . . .
H56a H 0.438093 0.967952 0.105210 0.064 Uiso 1 1 calc R . . . .
H56b H 0.363676 0.884957 0.120236 0.064 Uiso 1 1 calc R . . . .


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 2.2925(10) . ?
Ti1 O1 2.114(2) . ?
Ti1 N1 2.092(3) . ?
Ti1 N3 2.152(3) . ?
Ti1 N5 2.092(3) . ?
O1 C25 1.477(4) . ?
O1 C28 1.477(4) . ?
N1 N2 1.396(4) . ?
N1 C3 1.364(4) . ?
N2 C1 1.346(4) . ?
N2 B1 1.561(5) . ?
N3 N4 1.393(4) . ?
N3 C11 1.371(4) . ?
N4 C9 1.348(4) . ?
N4 B1 1.542(4) . ?
N5 N6 1.387(4) . ?
N5 C19 1.349(4) . ?
N6 C17 1.350(4) . ?
N6 B1 1.543(5) . ?
C1 C2 1.373(5) . ?
C1 C4 1.496(5) . ?
C2 C3 1.386(5) . ?
C3 C5 1.526(5) . ?
C5 C6 1.545(5) . ?
C5 C7 1.543(5) . ?
C5 C8 1.534(5) . ?
C9 C10 1.373(5) . ?
C9 C12 1.505(5) . ?
C10 C11 1.393(5) . ?
C11 C13 1.520(5) . ?
C13 C14 1.537(5) . ?
C13 C15 1.527(5) . ?
C13 C16 1.550(5) . ?
C17 C18 1.379(5) . ?
C17 C20 1.500(5) . ?
C18 C19 1.394(5) . ?
C19 C21 1.510(5) . ?
C21 C22 1.527(5) . ?
C21 C23 1.535(5) . ?
C21 C24 1.539(5) . ?
C25 C26 1.519(5) . ?
C26 C27 1.530(5) . ?
C27 C28 1.513(5) . ?
B2 C29 1.653(5) . ?
B2 C35 1.660(5) . ?
B2 C41 1.655(5) . ?
B2 C47 1.658(5) . ?
C29 C30 1.392(5) . ?
C29 C34 1.395(5) . ?
C30 C31 1.371(5) . ?
C30 F1 1.361(4) . ?
C31 C32 1.374(5) . ?
C31 F2 1.360(4) . ?
C32 C33 1.375(5) . ?
C32 F3 1.341(4) . ?
C33 C34 1.376(5) . ?
C33 F4 1.358(4) . ?
C34 F5 1.365(4) . ?
C35 C36 1.394(5) . ?
C35 C40 1.389(5) . ?
C36 C37 1.377(5) . ?
C36 F6 1.357(4) . ?
C37 C38 1.379(5) . ?
C37 F7 1.352(4) . ?
C38 C39 1.375(5) . ?
C38 F8 1.340(4) . ?
C39 C40 1.375(5) . ?
C39 F9 1.346(4) . ?
C40 F10 1.364(4) . ?
C41 C42 1.395(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.385(5) . ?
C42 F11 1.356(4) . ?
C43 C44 1.371(5) . ?
C43 F12 1.350(4) . ?
C44 C45 1.378(5) . ?
C44 F13 1.348(4) . ?
C45 C46 1.379(5) . ?
C45 F14 1.352(4) . ?
C46 F15 1.359(4) . ?
C47 C48 1.391(5) . ?
C47 C52 1.390(5) . ?
C48 C49 1.384(5) . ?
C48 F16 1.361(4) . ?
C49 C50 1.377(5) . ?
C49 F17 1.346(4) . ?
C50 C51 1.367(5) . ?
C50 F18 1.351(4) . ?
C51 C52 1.392(5) . ?
C51 F19 1.350(4) . ?
C52 F20 1.355(4) . ?
O2 C53 1.438(6) . ?
O2 C56 1.399(5) . ?
C53 C54 1.455(8) . ?
C54 C55 1.546(8) . ?
C55 C56 1.469(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Cl1 89.27(7) . . ?
O1 Ti1 N3 165.37(10) . . ?
N1 Ti1 Cl1 111.35(9) . . ?
N1 Ti1 O1 90.30(10) . . ?
N1 Ti1 N3 85.47(11) . . ?
N1 Ti1 N5 107.60(11) . . ?
N3 Ti1 Cl1 105.32(8) . . ?
N5 Ti1 Cl1 140.62(8) . . ?
N5 Ti1 O1 84.82(10) . . ?
N5 Ti1 N3 83.13(11) . . ?
C25 O1 Ti1 132.18(19) . . ?
C28 O1 Ti1 118.8(2) . . ?
C28 O1 C25 109.0(2) . . ?
N2 N1 Ti1 105.7(2) . . ?
C3 N1 Ti1 141.8(2) . . ?
C3 N1 N2 106.2(3) . . ?
N1 N2 B1 122.2(3) . . ?
C1 N2 N1 109.5(3) . . ?
C1 N2 B1 127.8(3) . . ?
N4 N3 Ti1 108.67(19) . . ?
C11 N3 Ti1 145.7(2) . . ?
C11 N3 N4 105.7(3) . . ?
N3 N4 B1 122.2(3) . . ?
C9 N4 N3 110.3(3) . . ?
C9 N4 B1 127.3(3) . . ?
N6 N5 Ti1 110.3(2) . . ?
C19 N5 Ti1 140.5(2) . . ?
C19 N5 N6 107.5(3) . . ?
N5 N6 B1 119.1(3) . . ?
C17 N6 N5 108.5(3) . . ?
C17 N6 B1 131.5(3) . . ?
N2 C1 C2 107.9(3) . . ?
N2 C1 C4 123.1(3) . . ?
C2 C1 C4 129.0(3) . . ?
C1 C2 C3 107.7(3) . . ?
N1 C3 C2 108.7(3) . . ?
N1 C3 C5 123.4(3) . . ?
C2 C3 C5 127.6(3) . . ?
C3 C5 C6 109.1(3) . . ?
C3 C5 C7 110.9(3) . . ?
C3 C5 C8 108.8(3) . . ?
C6 C5 C7 110.3(3) . . ?
C8 C5 C6 109.1(3) . . ?
C8 C5 C7 108.5(3) . . ?
N4 C9 C10 107.7(3) . . ?
N4 C9 C12 122.8(3) . . ?
C10 C9 C12 129.5(3) . . ?
C9 C10 C11 107.5(3) . . ?
N3 C11 C10 108.9(3) . . ?
N3 C11 C13 124.2(3) . . ?
C10 C11 C13 126.8(3) . . ?
C11 C13 C14 108.8(3) . . ?
C11 C13 C15 112.4(3) . . ?
C11 C13 C16 108.6(3) . . ?
C14 C13 C16 107.7(3) . . ?
C15 C13 C14 111.7(3) . . ?
C15 C13 C16 107.4(3) . . ?
N6 C17 C18 108.7(3) . . ?
N6 C17 C20 121.9(3) . . ?
C18 C17 C20 129.4(3) . . ?
C17 C18 C19 106.4(3) . . ?
N5 C19 C18 108.9(3) . . ?
N5 C19 C21 122.1(3) . . ?
C18 C19 C21 128.8(3) . . ?
C19 C21 C22 110.3(3) . . ?
C19 C21 C23 110.4(3) . . ?
C19 C21 C24 107.3(3) . . ?
C22 C21 C23 110.7(3) . . ?
C22 C21 C24 108.3(3) . . ?
C23 C21 C24 109.7(3) . . ?
O1 C25 C26 105.3(3) . . ?
C25 C26 C27 103.2(3) . . ?
C28 C27 C26 102.0(3) . . ?
O1 C28 C27 104.6(3) . . ?
N4 B1 N2 108.1(3) . . ?
N4 B1 N6 108.3(3) . . ?
N6 B1 N2 111.0(3) . . ?
C29 B2 C35 100.9(3) . . ?
C29 B2 C41 112.4(3) . . ?
C29 B2 C47 114.6(3) . . ?
C41 B2 C35 114.7(3) . . ?
C47 B2 C35 111.6(3) . . ?
C47 B2 C41 103.1(3) . . ?
C30 C29 B2 120.1(3) . . ?
C30 C29 C34 112.3(3) . . ?
C34 C29 B2 127.1(3) . . ?
C31 C30 C29 125.1(3) . . ?
F1 C30 C29 118.6(3) . . ?
F1 C30 C31 116.4(3) . . ?
C30 C31 C32 119.8(4) . . ?
F2 C31 C30 121.1(4) . . ?
F2 C31 C32 119.1(3) . . ?
C31 C32 C33 118.2(3) . . ?
F3 C32 C31 121.2(4) . . ?
F3 C32 C33 120.6(4) . . ?
C32 C33 C34 120.2(3) . . ?
F4 C33 C32 119.6(3) . . ?
F4 C33 C34 120.2(3) . . ?
C33 C34 C29 124.4(3) . . ?
F5 C34 C29 121.1(3) . . ?
F5 C34 C33 114.5(3) . . ?
C36 C35 B2 126.4(3) . . ?
C40 C35 B2 120.1(3) . . ?
C40 C35 C36 112.7(3) . . ?
C37 C36 C35 124.2(3) . . ?
F6 C36 C35 121.4(3) . . ?
F6 C36 C37 114.4(3) . . ?
C36 C37 C38 120.1(3) . . ?
F7 C37 C36 120.1(3) . . ?
F7 C37 C38 119.8(3) . . ?
C39 C38 C37 118.3(3) . . ?
F8 C38 C37 120.2(3) . . ?
F8 C38 C39 121.4(3) . . ?
C40 C39 C38 119.5(3) . . ?
F9 C39 C38 119.5(3) . . ?
F9 C39 C40 121.0(3) . . ?
C39 C40 C35 125.1(3) . . ?
F10 C40 C35 119.0(3) . . ?
F10 C40 C39 115.9(3) . . ?
C42 C41 B2 128.1(3) . . ?
C46 C41 B2 118.8(3) . . ?
C46 C41 C42 113.0(3) . . ?
C43 C42 C41 123.7(3) . . ?
F11 C42 C41 120.6(3) . . ?
F11 C42 C43 115.7(3) . . ?
C44 C43 C42 120.1(3) . . ?
F12 C43 C42 120.5(3) . . ?
F12 C43 C44 119.4(3) . . ?
C43 C44 C45 119.0(3) . . ?
F13 C44 C43 120.7(4) . . ?
F13 C44 C45 120.3(3) . . ?
C44 C45 C46 119.1(4) . . ?
F14 C45 C44 120.2(3) . . ?
F14 C45 C46 120.7(3) . . ?
C45 C46 C41 124.9(3) . . ?
F15 C46 C41 119.2(3) . . ?
F15 C46 C45 115.8(3) . . ?
C48 C47 B2 118.8(3) . . ?
C52 C47 B2 128.1(3) . . ?
C52 C47 C48 113.1(3) . . ?
C49 C48 C47 125.2(3) . . ?
F16 C48 C47 119.1(3) . . ?
F16 C48 C49 115.6(3) . . ?
C50 C49 C48 118.6(3) . . ?
F17 C49 C48 121.9(3) . . ?
F17 C49 C50 119.5(3) . . ?
C51 C50 C49 119.3(3) . . ?
F18 C50 C49 120.0(4) . . ?
F18 C50 C51 120.6(3) . . ?
C50 C51 C52 120.1(3) . . ?
F19 C51 C50 119.5(3) . . ?
F19 C51 C52 120.5(3) . . ?
C47 C52 C51 123.6(3) . . ?
F20 C52 C47 121.0(3) . . ?
F20 C52 C51 115.4(3) . . ?
C56 O2 C53 106.2(4) . . ?
O2 C53 C54 105.7(5) . . ?
C53 C54 C55 105.2(5) . . ?
C56 C55 C54 103.3(5) . . ?
O2 C56 C55 106.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4896(7)
2 0.5104(7)

####################################################################### 
# 
# 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_jm_processed_2
_database_code_depnum_ccdc_archive 'CCDC 2249025'
loop_
_audit_author_name
_audit_author_address
'Taylor M. Keller'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#Crystallographers: Jacob Mohar & Taylor M. Keller

_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H57 B N7 O Si Ti, 0.5(C5 H12)'
_chemical_formula_sum            'C33.50 H63 B N7 O Si Ti'
_chemical_formula_weight         666.71
_chemical_oxdiff_formula         C31H57BN7OSiTi
_chemical_oxdiff_usercomment     'Orange Blocks- grown from Pentane v Toluene'

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   11.9991(2)
_cell_length_b                   26.3427(3)
_cell_length_c                   12.1440(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9280(10)
_cell_angle_gamma                90
_cell_volume                     3818.05(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67969
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.0490
_cell_measurement_theta_min      2.2650
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'yellowish red'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            123109
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.153
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  55.00   0.50   27.00    --  -14.00  52.00  21.00   76
  2  ω    -47.00 -22.00   0.50   27.00    --   14.62 -52.00-123.00   50
  3  ω     36.00  83.00   0.50   27.00    --   14.62  52.00  21.00   94
  4  ω     -2.00  31.00   0.50   27.00    --   14.62  52.00  21.00   66
  5  ω    -81.00 -20.00   0.50   27.00    --  -14.00 -37.00  90.00  122
  6  ω    -15.00  13.00   0.50   27.00    --  -14.00 -79.00 149.75   56
  7  ω    -18.00  13.00   0.50   27.00    --  -14.00 -80.00 -60.65   62
  8  ω    -36.00  12.00   0.50   27.00    --  -14.00  57.00-150.00   96
  9  ω    -25.00   0.00   0.50   27.00    --  -14.00 -77.00  90.00   50
 10  ω    -14.00  14.00   0.50   27.00    --  -14.00 -80.00  80.29   56
 11  ω    -37.00  59.00   0.50   27.00    --  -14.00  19.00   0.00  192
 12  ω    -14.00  11.00   0.50   27.00    --  -14.00 -77.00  30.00   50
 13  ω    -18.00   8.00   0.50   27.00    --  -14.00 -80.00 -19.48   52
 14  ω     25.00  54.00   0.50   27.00    --  -14.00  57.00-150.00   58
 15  ω    -22.00   9.00   0.50   27.00    --  -14.00 -80.00 -94.51   62
 16  ω    -24.00   2.00   0.50   27.00    --  -14.00 -77.00   0.00   52
 17  ω    -13.00  15.00   0.50   27.00    --  -14.00 -80.00-156.12   56
 18  ω     15.00  54.00   0.50   27.00    --  -14.00  57.00  30.00   78
 19  ω    -80.00 -16.00   0.50   27.00    --  -14.00 -52.00-123.00  128
 20  ω    -21.00  12.00   0.50   27.00    --  -14.00 -80.00  70.43   66
 21  ω    -25.00   0.00   0.50   27.00    --  -14.00 -77.00 120.00   50
 22  ω    -20.00   5.00   0.50   27.00    --  -14.00 -80.00 145.63   50
 23  ω    -36.00  10.00   0.50   27.00    --  -14.00  57.00  30.00   92
 24  ω     14.00  46.00   0.50   27.00    --   14.62  37.00 150.00   64
 25  ω    -17.00  38.00   0.50   27.00    --   14.62 -80.00-100.08  110
 26  ω     13.00  81.00   0.50   27.00    --   14.62  37.00-150.00  136
 27  ω    -22.00  29.00   0.50   27.00    --   14.62 -80.00 -35.08  102
 28  ω     15.00  57.00   0.50   27.00    --   14.62  57.00  90.00   84
 29  ω    -24.00  23.00   0.50   27.00    --   14.62 -78.00-123.58   94
 30  ω    -58.00   4.00   0.50   27.00    --   14.62 -19.00 -60.00  124
 31  ω    -59.00  -2.00   0.50   27.00    --   14.62 -19.00 150.00  114
 32  ω    -32.00  -6.00   0.50   27.00    --   14.62 -19.00-120.00   52
 33  ω      7.00  32.00   0.50   27.00    --   14.62  57.00  60.00   50
 34  ω     54.00  83.00   0.50   27.00    --   14.62  37.00 150.00   58
 35  ω    -22.00  39.00   0.50   27.00    --   14.62 -76.00-153.29  122
 36  ω     -3.00  28.00   0.50   27.00    --   14.62 -79.00  84.49   62
 37  ω     -8.00  51.00   0.50   27.00    --   14.62  57.00-180.00  118
 38  ω    -49.00 -23.00   0.50   27.00    --   14.62 -37.00-120.00   52
 39  ω    -12.00  18.00   0.50   27.00    --   14.62  80.00 -46.52   60
 40  ω    -58.00   4.00   0.50   27.00    --   14.62 -19.00  30.00  124
 41  ω     -6.00  22.00   0.50   27.00    --   14.62  80.00  88.62   56
 42  ω     13.00  44.00   0.50   27.00    --   14.62 -80.00-164.36   62
 43  ω    -52.00  15.00   0.50   27.00    --   14.62 -57.00  90.00  134
 44  ω    -13.00  39.00   0.50   27.00    --   14.62 -77.00 -90.00  104
 45  ω    -20.00   8.00   0.50   27.00    --   14.62 -80.00-164.36   56
 46  ω    -23.00  43.00   0.50   27.00    --   14.62 -79.00  48.38  132
 47  ω    -13.00  22.00   0.50   27.00    --   14.62  80.00  11.18   70
 48  ω    -58.00   3.00   0.50   27.00    --   14.62 -19.00  90.00  122
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530732000
_diffrn_orient_matrix_UB_12      -0.0107430000
_diffrn_orient_matrix_UB_13      -0.0176070000
_diffrn_orient_matrix_UB_21      -0.0237651000
_diffrn_orient_matrix_UB_22      0.0131340000
_diffrn_orient_matrix_UB_23      0.0428305000
_diffrn_orient_matrix_UB_31      -0.0122794000
_diffrn_orient_matrix_UB_32      0.0209104000
_diffrn_orient_matrix_UB_33      -0.0360932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                14536
_reflns_number_total             17709
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         17709
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.018
_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)+(0.1076P)²+3.5719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1901
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.88192(8) 0.35678(4) -0.00188(8) 0.0287(2) Uani 1 1 d . . . . .
Si1 Si 0.98366(16) 0.23419(7) -0.02132(14) 0.0393(4) Uani 1 1 d . . . . .
O1 O 0.8150(4) 0.33964(16) 0.1618(3) 0.0360(9) Uani 1 1 d . . . . .
N1 N 0.9400(5) 0.2959(2) -0.0172(4) 0.0367(11) Uani 1 1 d . . . . .
N2 N 0.7107(4) 0.39256(17) -0.0348(4) 0.0262(9) Uani 1 1 d . . . . .
N3 N 0.7227(4) 0.44267(18) -0.0034(4) 0.0266(9) Uani 1 1 d . . . . .
N4 N 0.9798(4) 0.41710(19) 0.0934(4) 0.0301(10) Uani 1 1 d . . . . .
N5 N 0.9248(4) 0.46321(18) 0.0802(4) 0.0280(9) Uani 1 1 d . . . . .
N6 N 0.9099(4) 0.40724(18) -0.1457(4) 0.0282(10) Uani 1 1 d . . . . .
N7 N 0.8783(4) 0.45699(18) -0.1254(4) 0.0269(9) Uani 1 1 d . . . . .
C1 C 0.8931(8) 0.1878(3) 0.0490(6) 0.059(2) Uani 1 1 d . . . . .
H1a H 0.893548 0.196969 0.127280 0.088 Uiso 1 1 calc R U . . .
H1b H 0.922775 0.153409 0.043012 0.088 Uiso 1 1 calc R U . . .
H1c H 0.816189 0.189207 0.013074 0.088 Uiso 1 1 calc R U . . .
C2 C 0.9849(6) 0.2094(3) -0.1661(5) 0.0454(16) Uani 1 1 d . . . . .
H2a H 0.909397 0.211780 -0.205011 0.068 Uiso 1 1 calc R U . . .
H2b H 1.009165 0.173855 -0.163456 0.068 Uiso 1 1 calc R U . . .
H2c H 1.036861 0.229615 -0.205293 0.068 Uiso 1 1 calc R U . . .
C3 C 1.1300(7) 0.2269(3) 0.0464(6) 0.058(2) Uani 1 1 d . . . . .
H3a H 1.180902 0.247783 0.007300 0.087 Uiso 1 1 calc R U . . .
H3b H 1.152562 0.191232 0.043679 0.087 Uiso 1 1 calc R U . . .
H3c H 1.133216 0.237960 0.123742 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6030(5) 0.3806(2) -0.0277(4) 0.0282(11) Uani 1 1 d . . . . .
C5 C 0.5466(5) 0.4224(2) 0.0106(4) 0.0308(12) Uani 1 1 d . . . . .
H5 H 0.470038 0.424069 0.023718 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6258(4) 0.4612(2) 0.0254(4) 0.0299(12) Uani 1 1 d . . . . .
C7 C 0.5538(5) 0.3294(2) -0.0600(5) 0.0310(12) Uani 1 1 d . . . . .
C8 C 0.5131(6) 0.3044(3) 0.0427(5) 0.0418(14) Uani 1 1 d . . . . .
H8a H 0.577658 0.296678 0.096360 0.063 Uiso 1 1 calc R U . . .
H8b H 0.473331 0.272849 0.021048 0.063 Uiso 1 1 calc R U . . .
H8c H 0.462458 0.327533 0.076341 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4537(5) 0.3376(3) -0.1475(5) 0.0427(15) Uani 1 1 d . . . . .
H9a H 0.400083 0.360812 -0.118241 0.064 Uiso 1 1 calc R U . . .
H9b H 0.417202 0.305002 -0.165757 0.064 Uiso 1 1 calc R U . . .
H9c H 0.480013 0.352326 -0.214279 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6402(5) 0.2953(2) -0.1084(6) 0.0395(14) Uani 1 1 d . . . . .
H10a H 0.662540 0.310709 -0.176220 0.059 Uiso 1 1 calc R U . . .
H10b H 0.607018 0.261856 -0.125684 0.059 Uiso 1 1 calc R U . . .
H10c H 0.706122 0.291481 -0.054334 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6130(5) 0.5139(2) 0.0698(5) 0.0330(12) Uani 1 1 d . . . . .
H11a H 0.658272 0.517213 0.141338 0.049 Uiso 1 1 calc R U . . .
H11b H 0.534093 0.520116 0.079347 0.049 Uiso 1 1 calc R U . . .
H11c H 0.638380 0.538649 0.017564 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0633(4) 0.4239(2) 0.1753(5) 0.0308(12) Uani 1 1 d . . . . .
C13 C 1.0598(5) 0.4735(2) 0.2152(5) 0.0311(12) Uani 1 1 d . . . . .
H13 H 1.108302 0.488047 0.273614 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9721(5) 0.4974(2) 0.1531(5) 0.0325(12) Uani 1 1 d . . . . .
C15 C 1.1484(5) 0.3830(2) 0.2094(5) 0.0348(13) Uani 1 1 d . . . . .
C16 C 1.0937(5) 0.3356(2) 0.2497(5) 0.0383(13) Uani 1 1 d . . . . .
H16a H 1.053937 0.343956 0.313869 0.057 Uiso 1 1 calc R U . . .
H16b H 1.151316 0.310038 0.270950 0.057 Uiso 1 1 calc R U . . .
H16c H 1.040411 0.322046 0.190298 0.057 Uiso 1 1 calc R U . . .
C17 C 1.2114(6) 0.3705(3) 0.1107(6) 0.057(2) Uani 1 1 d . . . . .
H17a H 1.159588 0.355528 0.051837 0.086 Uiso 1 1 calc R U . . .
H17b H 1.271347 0.346184 0.133180 0.086 Uiso 1 1 calc R U . . .
H17c H 1.243902 0.401565 0.083402 0.086 Uiso 1 1 calc R U . . .
C18 C 1.2297(6) 0.4035(3) 0.3050(7) 0.057(2) Uani 1 1 d . . . . .
H18a H 1.260955 0.435913 0.283272 0.085 Uiso 1 1 calc R U . . .
H18b H 1.290523 0.379057 0.322491 0.085 Uiso 1 1 calc R U . . .
H18c H 1.189452 0.408604 0.370412 0.085 Uiso 1 1 calc R U . . .
C19 C 0.9349(5) 0.5512(2) 0.1596(5) 0.0362(13) Uani 1 1 d . . . . .
H19a H 0.955513 0.569884 0.094886 0.054 Uiso 1 1 calc R U . . .
H19b H 0.971276 0.566821 0.227192 0.054 Uiso 1 1 calc R U . . .
H19c H 0.853391 0.552285 0.160855 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9475(5) 0.4077(2) -0.2465(4) 0.0276(11) Uani 1 1 d . . . . .
C21 C 0.9404(5) 0.4567(2) -0.2901(4) 0.0289(11) Uani 1 1 d . . . . .
H21 H 0.961674 0.467043 -0.359863 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8969(4) 0.4871(2) -0.2132(4) 0.0288(11) Uani 1 1 d . . . . .
C23 C 0.9856(5) 0.3596(2) -0.3007(4) 0.0317(11) Uani 1 1 d . . . . .
C24 C 0.8910(5) 0.3206(2) -0.3100(5) 0.0366(13) Uani 1 1 d . . . . .
H24a H 0.876205 0.309724 -0.235702 0.055 Uiso 1 1 calc R U . . .
H24b H 0.912918 0.291162 -0.352134 0.055 Uiso 1 1 calc R U . . .
H24c H 0.823229 0.335906 -0.348017 0.055 Uiso 1 1 calc R U . . .
C25 C 1.0910(5) 0.3387(2) -0.2347(5) 0.0361(13) Uani 1 1 d . . . . .
H25a H 1.151973 0.363422 -0.235728 0.054 Uiso 1 1 calc R U . . .
H25b H 1.112751 0.306795 -0.267862 0.054 Uiso 1 1 calc R U . . .
H25c H 1.075869 0.332629 -0.157996 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0151(6) 0.3720(2) -0.4176(5) 0.0395(14) Uani 1 1 d . . . . .
H26a H 0.948936 0.385768 -0.461603 0.059 Uiso 1 1 calc R U . . .
H26b H 1.039502 0.340969 -0.452704 0.059 Uiso 1 1 calc R U . . .
H26c H 1.075611 0.397085 -0.413115 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8725(5) 0.5422(2) -0.2182(5) 0.0318(12) Uani 1 1 d . . . . .
H27a H 0.792878 0.547757 -0.210611 0.048 Uiso 1 1 calc R U . . .
H27b H 0.890446 0.555776 -0.289361 0.048 Uiso 1 1 calc R U . . .
H27c H 0.917964 0.559534 -0.157836 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7891(6) 0.3749(2) 0.2330(6) 0.0441(16) Uani 1 1 d . . . . .
H28a H 0.735529 0.399541 0.195667 0.053 Uiso 1 1 calc R U . . .
H28b H 0.857348 0.393510 0.262869 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7364(6) 0.3480(2) 0.3269(5) 0.0417(14) Uani 1 1 d . . . . .
H29a H 0.750297 0.366851 0.397537 0.050 Uiso 1 1 calc R U . . .
H29b H 0.654754 0.343249 0.308702 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7982(6) 0.2977(2) 0.3318(5) 0.0425(15) Uani 1 1 d . . . . .
H30a H 0.752493 0.270383 0.360721 0.051 Uiso 1 1 calc R U . . .
H30b H 0.870545 0.300091 0.378747 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8162(6) 0.2883(2) 0.2107(5) 0.0372(13) Uani 1 1 d . . . . .
H31a H 0.888784 0.271222 0.204614 0.045 Uiso 1 1 calc R U . . .
H31b H 0.755221 0.267109 0.173628 0.045 Uiso 1 1 calc R U . . .
B1 B 0.8325(5) 0.4729(3) -0.0176(5) 0.0278(12) Uani 1 1 d . . . . .
H1 H 0.814796 0.509981 -0.021148 0.033 Uiso 1 1 calc R U . . .
Ti1' Ti 0.60261(8) 0.64196(4) 0.49150(7) 0.0296(2) Uani 1 1 d . . . . .
Si1' Si 0.56416(15) 0.77038(7) 0.52841(14) 0.0366(4) Uani 1 1 d . . . . .
O1' O 0.6462(3) 0.65611(12) 0.3188(2) 0.0392(10) Uani 1 1 d G U . . .
C28' C 0.6394(5) 0.70498(11) 0.2661(3) 0.0487(15) Uani 1 1 d G U . . .
H28c H 0.702109 0.726900 0.296649 0.058 Uiso 1 1 calc R U . . .
H28d H 0.567888 0.721902 0.277819 0.058 Uiso 1 1 calc R U . . .
C29' C 0.6461(5) 0.69525(17) 0.1426(3) 0.0491(15) Uani 1 1 d G U . . .
H29c H 0.681864 0.723996 0.107278 0.059 Uiso 1 1 calc R U . . .
H29d H 0.570937 0.689060 0.103069 0.059 Uiso 1 1 calc R U . . .
C30' C 0.7193(5) 0.64734(18) 0.1453(3) 0.0501(15) Uani 1 1 d G U . . .
H30c H 0.705311 0.627694 0.075765 0.060 Uiso 1 1 calc R U . . .
H30d H 0.799914 0.655829 0.158288 0.060 Uiso 1 1 calc R U . . .
C31' C 0.6797(5) 0.61838(11) 0.2435(3) 0.0503(15) Uani 1 1 d G U . . .
H31c H 0.615808 0.595978 0.218441 0.060 Uiso 1 1 calc R U . . .
H31d H 0.741151 0.597277 0.279821 0.060 Uiso 1 1 calc R U . . .
N1' N 0.5893(4) 0.7064(2) 0.5238(4) 0.0339(11) Uani 1 1 d . . . . .
N2' N 0.7682(4) 0.60527(18) 0.5180(4) 0.0299(10) Uani 1 1 d . . . . .
N3' N 0.7503(4) 0.55483(17) 0.4864(3) 0.0252(9) Uani 1 1 d . . . . .
N4' N 0.5708(4) 0.59123(17) 0.6334(3) 0.0254(9) Uani 1 1 d . . . . .
N5' N 0.5993(4) 0.54161(17) 0.6128(3) 0.0254(9) Uani 1 1 d . . . . .
N6' N 0.4914(4) 0.58324(17) 0.4025(4) 0.0269(9) Uani 1 1 d . . . . .
N7' N 0.5458(4) 0.53720(18) 0.4082(3) 0.0272(9) Uani 1 1 d . . . . .
C1' C 0.4271(6) 0.7892(3) 0.4493(6) 0.0481(16) Uani 1 1 d . . . . .
H1'a H 0.425323 0.777467 0.372620 0.072 Uiso 1 1 calc R U . . .
H1'b H 0.419514 0.826258 0.450334 0.072 Uiso 1 1 calc R U . . .
H1'c H 0.365095 0.773752 0.483936 0.072 Uiso 1 1 calc R U . . .
C2' C 0.5584(6) 0.7923(3) 0.6743(5) 0.0414(14) Uani 1 1 d . . . . .
H2'a H 0.496245 0.775356 0.705797 0.062 Uiso 1 1 calc R U . . .
H2'b H 0.547002 0.829098 0.675099 0.062 Uiso 1 1 calc R U . . .
H2'c H 0.629022 0.783820 0.718418 0.062 Uiso 1 1 calc R U . . .
C3' C 0.6754(7) 0.8104(3) 0.4707(6) 0.0548(18) Uani 1 1 d . . . . .
H3'a H 0.747372 0.805231 0.515079 0.082 Uiso 1 1 calc R U . . .
H3'b H 0.654329 0.846338 0.473126 0.082 Uiso 1 1 calc R U . . .
H3'c H 0.681950 0.800500 0.393831 0.082 Uiso 1 1 calc R U . . .
C4' C 0.8769(5) 0.6144(2) 0.5133(4) 0.0306(12) Uani 1 1 d . . . . .
C5' C 0.9297(5) 0.5714(2) 0.4750(4) 0.0321(12) Uani 1 1 d . . . . .
H5' H 1.006269 0.568043 0.462665 0.039 Uiso 1 1 calc R U . . .
C6' C 0.8475(5) 0.5353(2) 0.4590(4) 0.0292(11) Uani 1 1 d . . . . .
C7' C 0.9305(5) 0.6657(3) 0.5479(5) 0.0392(14) Uani 1 1 d . . . . .
C8' C 0.8853(6) 0.6844(2) 0.6536(5) 0.0419(14) Uani 1 1 d . . . . .
H8'a H 0.803831 0.688553 0.640345 0.063 Uiso 1 1 calc R U . . .
H8'b H 0.919905 0.717004 0.675514 0.063 Uiso 1 1 calc R U . . .
H8'c H 0.903000 0.659494 0.712865 0.063 Uiso 1 1 calc R U . . .
C9' C 0.8957(10) 0.7057(3) 0.4566(6) 0.080(3) Uani 1 1 d . . . . .
H9'a H 0.913016 0.692740 0.384673 0.120 Uiso 1 1 calc R U . . .
H9'b H 0.937094 0.737299 0.473519 0.120 Uiso 1 1 calc R U . . .
H9'c H 0.815106 0.712285 0.454111 0.120 Uiso 1 1 calc R U . . .
C10' C 1.0557(6) 0.6591(4) 0.5688(12) 0.099(4) Uani 1 1 d . . . . .
H10d H 1.073002 0.633552 0.626687 0.148 Uiso 1 1 calc R U . . .
H10e H 1.090220 0.691527 0.592882 0.148 Uiso 1 1 calc R U . . .
H10f H 1.085290 0.648023 0.500525 0.148 Uiso 1 1 calc R U . . .
C11' C 0.8552(5) 0.4820(2) 0.4156(5) 0.0337(12) Uani 1 1 d . . . . .
H11d H 0.829581 0.458035 0.469296 0.051 Uiso 1 1 calc R U . . .
H11e H 0.933158 0.474451 0.404129 0.051 Uiso 1 1 calc R U . . .
H11f H 0.807963 0.478881 0.345148 0.051 Uiso 1 1 calc R U . . .
C12' C 0.5324(4) 0.5913(2) 0.7336(4) 0.0269(11) Uani 1 1 d . . . . .
C13' C 0.5364(4) 0.5420(2) 0.7764(4) 0.0273(11) Uani 1 1 d . . . . .
H13' H 0.513934 0.531763 0.845756 0.033 Uiso 1 1 calc R U . . .
C14' C 0.5789(4) 0.5112(2) 0.6997(4) 0.0256(10) Uani 1 1 d . . . . .
C15' C 0.4955(4) 0.6393(2) 0.7884(4) 0.0285(11) Uani 1 1 d . . . . .
C16' C 0.5983(5) 0.6742(2) 0.8117(5) 0.0336(12) Uani 1 1 d . . . . .
H16d H 0.657023 0.656230 0.858561 0.050 Uiso 1 1 calc R U . . .
H16e H 0.576702 0.704875 0.849860 0.050 Uiso 1 1 calc R U . . .
H16f H 0.626546 0.683584 0.741662 0.050 Uiso 1 1 calc R U . . .
C17' C 0.4016(5) 0.6668(2) 0.7143(5) 0.0317(12) Uani 1 1 d . . . . .
H17d H 0.427219 0.673720 0.641766 0.048 Uiso 1 1 calc R U . . .
H17e H 0.383406 0.698846 0.749284 0.048 Uiso 1 1 calc R U . . .
H17f H 0.334815 0.645194 0.705068 0.048 Uiso 1 1 calc R U . . .
C18' C 0.4509(6) 0.6262(2) 0.8999(5) 0.0372(13) Uani 1 1 d . . . . .
H18d H 0.389848 0.601510 0.887422 0.056 Uiso 1 1 calc R U . . .
H18e H 0.422850 0.657160 0.932521 0.056 Uiso 1 1 calc R U . . .
H18f H 0.511536 0.611782 0.950505 0.056 Uiso 1 1 calc R U . . .
C19' C 0.6026(5) 0.4552(2) 0.7031(5) 0.0302(12) Uani 1 1 d . . . . .
H19d H 0.558629 0.438580 0.640818 0.045 Uiso 1 1 calc R U . . .
H19e H 0.582201 0.441074 0.772838 0.045 Uiso 1 1 calc R U . . .
H19f H 0.682604 0.449541 0.697691 0.045 Uiso 1 1 calc R U . . .
C20' C 0.4047(5) 0.5787(2) 0.3240(4) 0.0298(11) Uani 1 1 d . . . . .
C21' C 0.4031(5) 0.5304(2) 0.2798(4) 0.0322(12) Uani 1 1 d . . . . .
H21' H 0.350372 0.517394 0.222987 0.039 Uiso 1 1 calc R U . . .
C22' C 0.4925(4) 0.5046(2) 0.3338(4) 0.0269(11) Uani 1 1 d . . . . .
C23' C 0.3207(5) 0.6216(2) 0.2966(5) 0.0302(12) Uani 1 1 d . . . . .
C24' C 0.3264(6) 0.6613(3) 0.3880(7) 0.0549(19) Uani 1 1 d . . . . .
H24d H 0.303829 0.645902 0.455736 0.082 Uiso 1 1 calc R U . . .
H24e H 0.275719 0.689416 0.365156 0.082 Uiso 1 1 calc R U . . .
H24f H 0.403199 0.674093 0.401930 0.082 Uiso 1 1 calc R U . . .
C25' C 0.2035(6) 0.5991(3) 0.2817(6) 0.0473(16) Uani 1 1 d . . . . .
H25d H 0.197858 0.574989 0.219843 0.071 Uiso 1 1 calc R U . . .
H25e H 0.148424 0.626279 0.266058 0.071 Uiso 1 1 calc R U . . .
H25f H 0.188521 0.581354 0.349623 0.071 Uiso 1 1 calc R U . . .
C26' C 0.3460(6) 0.6457(3) 0.1856(6) 0.0547(18) Uani 1 1 d . . . . .
H26d H 0.425021 0.655711 0.190506 0.082 Uiso 1 1 calc R U . . .
H26e H 0.298584 0.675649 0.170208 0.082 Uiso 1 1 calc R U . . .
H26f H 0.330505 0.620891 0.125792 0.082 Uiso 1 1 calc R U . . .
C27' C 0.5289(5) 0.4504(2) 0.3230(5) 0.0360(13) Uani 1 1 d . . . . .
H27d H 0.609590 0.449357 0.316520 0.054 Uiso 1 1 calc R U . . .
H27e H 0.488349 0.435333 0.256789 0.054 Uiso 1 1 calc R U . . .
H27f H 0.512480 0.431277 0.388581 0.054 Uiso 1 1 calc R U . . .
B1' B 0.6397(5) 0.5258(2) 0.5014(5) 0.0250(12) Uani 1 1 d . . . . .
H1' H 0.655286 0.488534 0.502873 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2302(5) 0.5112(3) 0.7558(5) 0.0451(16) Uani 1 1 d . . . . .
H34a H 0.152739 0.521406 0.728666 0.054 Uiso 1 1 calc R U . . .
H34b H 0.275815 0.542536 0.764800 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1829(7) 0.5199(4) 0.9556(7) 0.066(2) Uani 1 1 d . . . . .
H32a H 0.225140 0.551741 0.961997 0.099 Uiso 1 1 calc R U . . .
H32b H 0.190504 0.502321 1.027126 0.099 Uiso 1 1 calc R U . . .
H32c H 0.103646 0.527130 0.933510 0.099 Uiso 1 1 calc R U . . .
C33 C 0.2284(7) 0.4864(3) 0.8691(6) 0.0579(19) Uani 1 1 d . . . . .
H33a H 0.182370 0.455186 0.860374 0.069 Uiso 1 1 calc R U . . .
H33b H 0.305741 0.476110 0.896330 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2750(7) 0.4790(4) 0.6700(7) 0.063(2) Uani 1 1 d . . . . .
H35a H 0.226622 0.448674 0.657235 0.076 Uiso 1 1 calc R U . . .
H35b H 0.350833 0.467089 0.698589 0.076 Uiso 1 1 calc R U . . .
C36 C 0.2821(9) 0.5055(5) 0.5611(7) 0.086(3) Uani 1 1 d . . . . .
H36a H 0.318240 0.483056 0.511088 0.128 Uiso 1 1 calc R U . . .
H36b H 0.326193 0.536666 0.573392 0.128 Uiso 1 1 calc R U . . .
H36c H 0.206479 0.513994 0.527933 0.128 Uiso 1 1 calc R U . . .


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 O1 2.265(4) . ?
Ti1 N1 1.766(6) . ?
Ti1 N2 2.258(4) . ?
Ti1 N4 2.227(5) . ?
Ti1 N6 2.247(5) . ?
Si1 N1 1.710(6) . ?
Si1 C1 1.895(8) . ?
Si1 C2 1.877(7) . ?
Si1 C3 1.870(8) . ?
O1 C28 1.328(8) . ?
O1 C31 1.477(7) . ?
N2 N3 1.377(7) . ?
N2 C4 1.342(7) . ?
N3 C6 1.340(7) . ?
N3 B1 1.564(8) . ?
N4 N5 1.384(7) . ?
N4 C12 1.349(7) . ?
N5 C14 1.346(7) . ?
N5 B1 1.558(7) . ?
N6 N7 1.393(7) . ?
N6 C20 1.348(7) . ?
N7 C22 1.366(7) . ?
N7 B1 1.530(7) . ?
C4 C5 1.397(8) . ?
C4 C7 1.507(8) . ?
C5 C6 1.394(9) . ?
C6 C11 1.502(8) . ?
C7 C8 1.535(8) . ?
C7 C9 1.534(8) . ?
C7 C10 1.535(8) . ?
C12 C13 1.396(9) . ?
C12 C15 1.513(8) . ?
C13 C14 1.381(8) . ?
C14 C19 1.492(9) . ?
C15 C16 1.516(8) . ?
C15 C17 1.518(9) . ?
C15 C18 1.536(9) . ?
C20 C21 1.394(8) . ?
C20 C23 1.521(8) . ?
C21 C22 1.375(8) . ?
C22 C27 1.480(8) . ?
C23 C24 1.526(8) . ?
C23 C25 1.527(8) . ?
C23 C26 1.533(8) . ?
C28 C29 1.534(9) . ?
C29 C30 1.517(9) . ?
C30 C31 1.529(8) . ?
Ti1' O1' 2.244(3) . ?
Ti1' N1' 1.752(6) . ?
Ti1' N2' 2.203(5) . ?
Ti1' N4' 2.244(4) . ?
Ti1' N6' 2.246(5) . ?
Si1' N1' 1.715(6) . ?
Si1' C1' 1.884(7) . ?
Si1' C2' 1.871(7) . ?
Si1' C3' 1.892(8) . ?
O1' C28' 1.4362 . ?
O1' C31' 1.4361 . ?
C28' C29' 1.5319 . ?
C29' C30' 1.5360 . ?
C30' C31' 1.5318 . ?
N2' N3' 1.394(6) . ?
N2' C4' 1.333(7) . ?
N3' C6' 1.349(7) . ?
N3' B1' 1.557(7) . ?
N4' N5' 1.381(6) . ?
N4' C12' 1.345(7) . ?
N5' C14' 1.368(7) . ?
N5' B1' 1.540(7) . ?
N6' N7' 1.376(7) . ?
N6' C20' 1.342(7) . ?
N7' C22' 1.358(7) . ?
N7' B1' 1.543(7) . ?
C4' C5' 1.400(9) . ?
C4' C7' 1.536(8) . ?
C5' C6' 1.370(8) . ?
C6' C11' 1.505(8) . ?
C7' C8' 1.526(9) . ?
C7' C9' 1.555(11) . ?
C7' C10' 1.508(10) . ?
C12' C13' 1.398(8) . ?
C12' C15' 1.515(8) . ?
C13' C14' 1.373(7) . ?
C14' C19' 1.500(8) . ?
C15' C16' 1.540(8) . ?
C15' C17' 1.547(7) . ?
C15' C18' 1.546(8) . ?
C20' C21' 1.382(8) . ?
C20' C23' 1.528(8) . ?
C21' C22' 1.378(8) . ?
C22' C27' 1.501(8) . ?
C23' C24' 1.521(9) . ?
C23' C25' 1.520(8) . ?
C23' C26' 1.548(9) . ?
C34 C33 1.525(10) . ?
C34 C35 1.488(11) . ?
C32 C33 1.516(12) . ?
C35 C36 1.506(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 O1 95.2(2) . . ?
N1 Ti1 N2 136.2(2) . . ?
N1 Ti1 N4 120.7(2) . . ?
N1 Ti1 N6 111.3(2) . . ?
N2 Ti1 O1 80.80(16) . . ?
N4 Ti1 O1 84.38(16) . . ?
N4 Ti1 N2 102.44(17) . . ?
N4 Ti1 N6 82.44(17) . . ?
N6 Ti1 O1 153.50(17) . . ?
N6 Ti1 N2 79.74(17) . . ?
N1 Si1 C1 114.0(3) . . ?
N1 Si1 C2 113.0(3) . . ?
N1 Si1 C3 111.2(3) . . ?
C2 Si1 C1 105.0(3) . . ?
C3 Si1 C1 107.0(4) . . ?
C3 Si1 C2 106.2(3) . . ?
C28 O1 Ti1 124.1(4) . . ?
C28 O1 C31 111.9(4) . . ?
C31 O1 Ti1 123.1(3) . . ?
Si1 N1 Ti1 172.6(4) . . ?
N3 N2 Ti1 106.5(3) . . ?
C4 N2 Ti1 139.0(4) . . ?
C4 N2 N3 106.3(4) . . ?
N2 N3 B1 121.5(4) . . ?
C6 N3 N2 110.7(5) . . ?
C6 N3 B1 127.3(5) . . ?
N5 N4 Ti1 110.3(3) . . ?
C12 N4 Ti1 142.2(4) . . ?
C12 N4 N5 106.1(5) . . ?
N4 N5 B1 121.6(4) . . ?
C14 N5 N4 110.3(4) . . ?
C14 N5 B1 127.6(5) . . ?
N7 N6 Ti1 110.7(3) . . ?
C20 N6 Ti1 143.3(4) . . ?
C20 N6 N7 106.0(4) . . ?
N6 N7 B1 122.5(4) . . ?
C22 N7 N6 109.8(4) . . ?
C22 N7 B1 127.6(5) . . ?
N2 C4 C5 109.8(5) . . ?
N2 C4 C7 123.2(5) . . ?
C5 C4 C7 127.0(5) . . ?
C6 C5 C4 105.9(5) . . ?
N3 C6 C5 107.2(5) . . ?
N3 C6 C11 123.6(5) . . ?
C5 C6 C11 129.1(5) . . ?
C4 C7 C8 108.8(5) . . ?
C4 C7 C9 108.2(5) . . ?
C4 C7 C10 111.2(5) . . ?
C8 C7 C10 110.1(5) . . ?
C9 C7 C8 109.4(5) . . ?
C9 C7 C10 109.2(5) . . ?
N4 C12 C13 109.5(5) . . ?
N4 C12 C15 122.4(5) . . ?
C13 C12 C15 128.0(5) . . ?
C14 C13 C12 106.5(5) . . ?
N5 C14 C13 107.6(5) . . ?
N5 C14 C19 124.2(5) . . ?
C13 C14 C19 128.2(5) . . ?
C12 C15 C16 111.9(5) . . ?
C12 C15 C17 108.4(5) . . ?
C12 C15 C18 108.3(5) . . ?
C16 C15 C17 110.1(6) . . ?
C16 C15 C18 107.9(5) . . ?
C17 C15 C18 110.1(6) . . ?
N6 C20 C21 109.9(5) . . ?
N6 C20 C23 122.0(5) . . ?
C21 C20 C23 128.1(5) . . ?
C22 C21 C20 107.2(5) . . ?
N7 C22 C21 107.1(5) . . ?
N7 C22 C27 123.7(5) . . ?
C21 C22 C27 129.2(5) . . ?
C20 C23 C24 109.7(5) . . ?
C20 C23 C25 110.0(5) . . ?
C20 C23 C26 109.4(5) . . ?
C24 C23 C25 111.5(5) . . ?
C24 C23 C26 108.4(5) . . ?
C25 C23 C26 107.8(5) . . ?
O1 C28 C29 107.6(5) . . ?
C30 C29 C28 101.3(5) . . ?
C29 C30 C31 102.7(5) . . ?
O1 C31 C30 104.0(5) . . ?
N5 B1 N3 111.9(4) . . ?
N7 B1 N3 109.6(4) . . ?
N7 B1 N5 108.5(4) . . ?
O1' Ti1' N4' 152.99(15) . . ?
O1' Ti1' N6' 81.31(15) . . ?
N1' Ti1' O1' 94.81(18) . . ?
N1' Ti1' N2' 119.6(2) . . ?
N1' Ti1' N4' 112.2(2) . . ?
N1' Ti1' N6' 135.3(2) . . ?
N2' Ti1' O1' 85.15(16) . . ?
N2' Ti1' N4' 81.32(17) . . ?
N2' Ti1' N6' 104.50(17) . . ?
N4' Ti1' N6' 79.62(16) . . ?
N1' Si1' C1' 113.0(3) . . ?
N1' Si1' C2' 111.0(3) . . ?
N1' Si1' C3' 113.8(3) . . ?
C1' Si1' C3' 106.0(3) . . ?
C2' Si1' C1' 106.6(3) . . ?
C2' Si1' C3' 106.0(3) . . ?
C28' O1' Ti1' 123.9(2) . . ?
C31' O1' Ti1' 126.0(2) . . ?
C31' O1' C28' 110.1 . . ?
O1' C28' C29' 106.3 . . ?
C28' C29' C30' 101.8 . . ?
C31' C30' C29' 101.7 . . ?
O1' C31' C30' 106.3 . . ?
Si1' N1' Ti1' 168.4(3) . . ?
N3' N2' Ti1' 105.5(3) . . ?
C4' N2' Ti1' 141.9(4) . . ?
C4' N2' N3' 106.5(5) . . ?
N2' N3' B1' 123.0(4) . . ?
C6' N3' N2' 108.6(4) . . ?
C6' N3' B1' 127.6(5) . . ?
N5' N4' Ti1' 111.1(3) . . ?
C12' N4' Ti1' 142.6(4) . . ?
C12' N4' N5' 106.3(4) . . ?
N4' N5' B1' 121.4(4) . . ?
C14' N5' N4' 110.3(4) . . ?
C14' N5' B1' 128.1(5) . . ?
N7' N6' Ti1' 109.1(3) . . ?
C20' N6' Ti1' 141.4(4) . . ?
C20' N6' N7' 106.7(4) . . ?
N6' N7' B1' 121.0(4) . . ?
C22' N7' N6' 109.7(4) . . ?
C22' N7' B1' 128.6(5) . . ?
N2' C4' C5' 110.3(5) . . ?
N2' C4' C7' 122.0(5) . . ?
C5' C4' C7' 127.7(5) . . ?
C6' C5' C4' 105.4(5) . . ?
N3' C6' C5' 109.1(5) . . ?
N3' C6' C11' 121.9(5) . . ?
C5' C6' C11' 128.9(5) . . ?
C4' C7' C9' 109.1(5) . . ?
C8' C7' C4' 109.8(5) . . ?
C8' C7' C9' 106.8(6) . . ?
C10' C7' C4' 109.1(6) . . ?
C10' C7' C8' 109.3(7) . . ?
C10' C7' C9' 112.8(8) . . ?
N4' C12' C13' 109.4(5) . . ?
N4' C12' C15' 122.8(5) . . ?
C13' C12' C15' 127.8(5) . . ?
C14' C13' C12' 107.4(5) . . ?
N5' C14' C13' 106.5(5) . . ?
N5' C14' C19' 123.2(5) . . ?
C13' C14' C19' 130.2(5) . . ?
C12' C15' C16' 108.3(4) . . ?
C12' C15' C17' 111.3(4) . . ?
C12' C15' C18' 110.0(5) . . ?
C16' C15' C17' 110.4(5) . . ?
C16' C15' C18' 108.4(5) . . ?
C18' C15' C17' 108.4(5) . . ?
N6' C20' C21' 109.6(5) . . ?
N6' C20' C23' 122.4(5) . . ?
C21' C20' C23' 127.9(5) . . ?
C22' C21' C20' 106.9(5) . . ?
N7' C22' C21' 107.1(5) . . ?
N7' C22' C27' 122.6(5) . . ?
C21' C22' C27' 130.2(5) . . ?
C20' C23' C26' 107.9(5) . . ?
C24' C23' C20' 111.7(5) . . ?
C24' C23' C25' 109.1(6) . . ?
C24' C23' C26' 110.9(6) . . ?
C25' C23' C20' 108.6(5) . . ?
C25' C23' C26' 108.6(5) . . ?
N5' B1' N3' 108.6(4) . . ?
N5' B1' N7' 108.6(4) . . ?
N7' B1' N3' 112.7(4) . . ?
C35 C34 C33 115.2(7) . . ?
C32 C33 C34 114.5(7) . . ?
C34 C35 C36 114.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.607
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8
2 0.2

