#------------------------------------------------------------------------------
#$Date: 2023-12-12 00:20:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/41/1544183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544183
loop_
_publ_author_name
'Grant, Lauren N.'
'Pinter, Balazs'
'Kurogi, Takashi'
'Carroll, Maria E.'
'Wu, Gang'
'Manor, Brian C.'
'Carroll, Patrick J.'
'Mindiola, Daniel J.'
_publ_section_title
;
 Molecular titanium nitrides: nucleophiles unleashed.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1209
_journal_page_last               1224
_journal_paper_doi               10.1039/c6sc03422e
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C88 H124 N6 P4 Ti2, 2(C6 H6)'
_chemical_formula_sum            'C100 H136 N6 P4 Ti2'
_chemical_formula_weight         1641.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-04 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.980(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.5846(16)
_cell_length_b                   15.6055(8)
_cell_length_c                   25.1965(13)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.43
_cell_volume                     9215.1(9)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Mercury v3.6'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            118816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.645
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       plank
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0646
_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)+(0.0429P)²+40.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                7336
_reflns_number_total             10690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc03422e2.cif
_cod_data_source_block           9143
_cod_depositor_comments
;Adding full bibliography for 1544183--1544188.cif.

 Adding full bibliography for 1544183--1544188.cif.

The following automatic conversions were performed:

data name '_exptl_crystal_color' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               1544183
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ti1 Ti 0.5000 0.75950(5) 0.7500 0.01996(18) Uani 1 2 d S T P
Ti2 Ti 0.5000 0.44454(5) 0.7500 0.01926(18) Uani 1 2 d S T P
P1 P 0.61044(3) 0.78134(5) 0.85951(4) 0.02216(18) Uani 1 1 d . . .
P2 P 0.57188(3) 0.42326(5) 0.72179(4) 0.02292(18) Uani 1 1 d . . .
N1 N 0.53329(10) 0.82051(15) 0.70808(14) 0.0233(6) Uani 1 1 d . . .
N2 N 0.57275(10) 0.38662(15) 0.83874(14) 0.0231(6) Uani 1 1 d . . .
N3 N 0.5000 0.5620(2) 0.7500 0.0182(7) Uani 1 2 d S T P
N4 N 0.5000 0.6421(2) 0.7500 0.0198(7) Uani 1 2 d S T P
C1 C 0.59129(12) 0.81555(18) 0.73851(17) 0.0239(7) Uani 1 1 d . . .
C2 C 0.61006(12) 0.83171(19) 0.70085(18) 0.0262(7) Uani 1 1 d . . .
H2 H 0.5834 0.8506 0.6542 0.035 Uiso 1 1 calc R . .
C3 C 0.66672(13) 0.8205(2) 0.73072(19) 0.0306(8) Uani 1 1 d . . .
H3 H 0.6778 0.8316 0.7037 0.041 Uiso 1 1 calc R . .
C4 C 0.70780(13) 0.7937(2) 0.79882(18) 0.0310(8) Uani 1 1 d . . .
C5 C 0.69029(12) 0.7813(2) 0.83724(17) 0.0267(7) Uani 1 1 d . . .
H5 H 0.7178 0.7644 0.8843 0.036 Uiso 1 1 calc R . .
C6 C 0.63353(12) 0.79271(19) 0.80898(17) 0.0243(7) Uani 1 1 d . . .
C7 C 0.76956(14) 0.7805(3) 0.8303(2) 0.0468(10) Uani 1 1 d . . .
H7a H 0.7917 0.8322 0.8557 0.070 Uiso 1 1 calc GR . .
H7b H 0.7712 0.7692 0.7933 0.070 Uiso 1 1 calc GR . .
H7c H 0.7856 0.7317 0.8621 0.070 Uiso 1 1 calc GR . .
C8 C 0.66111(12) 0.70146(19) 0.92622(16) 0.0233(7) Uani 1 1 d . . .
H8 H 0.7003 0.7225 0.9482 0.031 Uiso 1 1 calc R . .
C9 C 0.65404(13) 0.61547(19) 0.89268(18) 0.0283(7) Uani 1 1 d . . .
H9a H 0.6781 0.5725 0.9288 0.042 Uiso 1 1 calc GR . .
H9b H 0.6654 0.6212 0.8643 0.042 Uiso 1 1 calc GR . .
H9c H 0.6140 0.5975 0.8634 0.042 Uiso 1 1 calc GR . .
C10 C 0.65783(13) 0.6934(2) 0.98403(17) 0.0300(7) Uani 1 1 d . . .
H10a H 0.6206 0.6700 0.9650 0.045 Uiso 1 1 calc GR . .
H10b H 0.6628 0.7501 1.0040 0.045 Uiso 1 1 calc GR . .
H10c H 0.6881 0.6550 1.0201 0.045 Uiso 1 1 calc GR . .
C11 C 0.63348(12) 0.88280(19) 0.90981(18) 0.0296(8) Uani 1 1 d . . .
H11 H 0.6185 0.8822 0.9353 0.039 Uiso 1 1 calc R . .
C12 C 0.60627(14) 0.9581(2) 0.8602(2) 0.0407(9) Uani 1 1 d . . .
H12a H 0.6127 1.0106 0.8858 0.061 Uiso 1 1 calc GR . .
H12b H 0.5652 0.9481 0.8246 0.061 Uiso 1 1 calc GR . .
H12c H 0.6233 0.9644 0.8383 0.061 Uiso 1 1 calc GR . .
C13 C 0.69837(13) 0.8963(2) 0.9635(2) 0.0374(9) Uani 1 1 d . . .
H13a H 0.7146 0.8943 0.9404 0.056 Uiso 1 1 calc GR . .
H13b H 0.7154 0.8509 0.9986 0.056 Uiso 1 1 calc GR . .
H13c H 0.7064 0.9521 0.9859 0.056 Uiso 1 1 calc GR . .
C14 C 0.49795(12) 0.85207(19) 0.63791(18) 0.0266(7) Uani 1 1 d . . .
C15 C 0.47154(12) 0.7943(2) 0.58207(18) 0.0267(7) Uani 1 1 d . . .
C16 C 0.43888(13) 0.8250(2) 0.51446(19) 0.0323(8) Uani 1 1 d . . .
H16 H 0.4200 0.7850 0.4774 0.043 Uiso 1 1 calc R . .
C17 C 0.43303(14) 0.9118(2) 0.4994(2) 0.0371(9) Uani 1 1 d . . .
C18 C 0.46130(14) 0.9676(2) 0.5550(2) 0.0391(9) Uani 1 1 d . . .
H18 H 0.4585 1.0273 0.5459 0.052 Uiso 1 1 calc R . .
C19 C 0.49399(13) 0.9406(2) 0.6240(2) 0.0341(8) Uani 1 1 d . . .
C20 C 0.48382(13) 0.70071(19) 0.59597(17) 0.0279(7) Uani 1 1 d . . .
H20a H 0.4628 0.6698 0.5519 0.042 Uiso 1 1 calc GR . .
H20b H 0.4719 0.6800 0.6217 0.042 Uiso 1 1 calc GR . .
H20c H 0.5248 0.6909 0.6234 0.042 Uiso 1 1 calc GR . .
C21 C 0.40001(18) 0.9439(3) 0.4261(2) 0.0517(11) Uani 1 1 d . . .
H21a H 0.3994 1.0067 0.4258 0.078 Uiso 1 1 calc GR . .
H21b H 0.3608 0.9220 0.3971 0.078 Uiso 1 1 calc GR . .
H21c H 0.4184 0.9237 0.4078 0.078 Uiso 1 1 calc GR . .
C22 C 0.52709(14) 1.0046(2) 0.6817(2) 0.0421(10) Uani 1 1 d . . .
H22a H 0.5678 0.9988 0.7055 0.063 Uiso 1 1 calc GR . .
H22b H 0.5207 0.9942 0.7146 0.063 Uiso 1 1 calc GR . .
H22c H 0.5144 1.0626 0.6627 0.063 Uiso 1 1 calc GR . .
C23 C 0.62793(12) 0.38915(18) 0.85933(17) 0.0235(7) Uani 1 1 d . . .
C24 C 0.67737(13) 0.3710(2) 0.92814(18) 0.0285(7) Uani 1 1 d . . .
H24 H 0.6736 0.3544 0.9613 0.038 Uiso 1 1 calc R . .
C25 C 0.73137(13) 0.3771(2) 0.94774(18) 0.0306(8) Uani 1 1 d . . .
H25 H 0.7638 0.3642 0.9942 0.041 Uiso 1 1 calc R . .
C26 C 0.73954(13) 0.4014(2) 0.90172(18) 0.0296(7) Uani 1 1 d . . .
C27 C 0.69118(13) 0.41757(19) 0.83424(18) 0.0268(7) Uani 1 1 d . . .
H27 H 0.6956 0.4337 0.8016 0.036 Uiso 1 1 calc R . .
C28 C 0.63588(12) 0.41114(18) 0.81191(17) 0.0233(7) Uani 1 1 d . . .
C29 C 0.79895(14) 0.4089(3) 0.9246(2) 0.0416(9) Uani 1 1 d . . .
H29a H 0.8177 0.4603 0.9532 0.062 Uiso 1 1 calc GR . .
H29b H 0.7963 0.4130 0.8838 0.062 Uiso 1 1 calc GR . .
H29c H 0.8213 0.3581 0.9517 0.062 Uiso 1 1 calc GR . .
C30 C 0.59128(16) 0.5050(3) 0.68699(19) 0.0429(9) Uani 1 1 d . . .
H30 H 0.6262 0.4820 0.6963 0.057 Uiso 1 1 calc R . .
C31 C 0.60918(17) 0.5865(2) 0.7246(2) 0.0463(10) Uani 1 1 d . . .
H31a H 0.6173 0.6280 0.7027 0.069 Uiso 1 1 calc GR . .
H31b H 0.6436 0.5775 0.7728 0.069 Uiso 1 1 calc GR . .
H31c H 0.5786 0.6087 0.7234 0.069 Uiso 1 1 calc GR . .
C32 C 0.54660(14) 0.5115(2) 0.60844(18) 0.0321(8) Uani 1 1 d . . .
H32a H 0.5100 0.5290 0.5953 0.048 Uiso 1 1 calc GR . .
H32b H 0.5422 0.4556 0.5878 0.048 Uiso 1 1 calc GR . .
H32c H 0.5588 0.5540 0.5916 0.048 Uiso 1 1 calc GR . .
C33 C 0.57051(14) 0.3247(2) 0.6790(2) 0.0354(8) Uani 1 1 d . . .
H33 H 0.5333 0.3245 0.6306 0.047 Uiso 1 1 calc R . .
C34 C 0.57163(15) 0.2456(2) 0.7146(2) 0.0435(10) Uani 1 1 d . . .
H34a H 0.5675 0.1944 0.6891 0.065 Uiso 1 1 calc GR . .
H34b H 0.5402 0.2481 0.7156 0.065 Uiso 1 1 calc GR . .
H34c H 0.6080 0.2429 0.7621 0.065 Uiso 1 1 calc GR . .
C35 C 0.61812(16) 0.3162(3) 0.6742(2) 0.0479(10) Uani 1 1 d . . .
H35a H 0.6554 0.3160 0.7209 0.072 Uiso 1 1 calc GR . .
H35b H 0.6161 0.3646 0.6480 0.072 Uiso 1 1 calc GR . .
H35c H 0.6131 0.2625 0.6507 0.072 Uiso 1 1 calc GR . .
C36 C 0.57251(12) 0.34978(19) 0.89082(17) 0.0251(7) Uani 1 1 d . . .
C37 C 0.57841(13) 0.4012(2) 0.94057(17) 0.0268(7) Uani 1 1 d . . .
C38 C 0.57855(14) 0.3637(2) 0.99075(19) 0.0345(8) Uani 1 1 d . . .
H38 H 0.5820 0.3994 1.0238 0.046 Uiso 1 1 calc R . .
C39 C 0.57380(14) 0.2761(2) 0.9939(2) 0.0393(9) Uani 1 1 d . . .
C40 C 0.57113(13) 0.2259(2) 0.9467(2) 0.0382(9) Uani 1 1 d . . .
H40 H 0.5693 0.1654 0.9492 0.051 Uiso 1 1 calc R . .
C41 C 0.57103(13) 0.2601(2) 0.89590(19) 0.0323(8) Uani 1 1 d . . .
C42 C 0.59083(15) 0.4954(2) 0.94479(19) 0.0331(8) Uani 1 1 d . . .
H42a H 0.5894 0.5226 0.9787 0.050 Uiso 1 1 calc GR . .
H42b H 0.5623 0.5218 0.8993 0.050 Uiso 1 1 calc GR . .
H42c H 0.6289 0.5032 0.9591 0.050 Uiso 1 1 calc GR . .
C43 C 0.57402(17) 0.2363(3) 1.0483(2) 0.0530(11) Uani 1 1 d . . .
H43a H 0.5928 0.2750 1.0881 0.080 Uiso 1 1 calc GR . .
H43b H 0.5947 0.1818 1.0632 0.080 Uiso 1 1 calc GR . .
H43c H 0.5347 0.2260 1.0291 0.080 Uiso 1 1 calc GR . .
C44 C 0.57267(16) 0.2012(2) 0.8503(2) 0.0443(10) Uani 1 1 d . . .
H44a H 0.5654 0.1423 0.8563 0.066 Uiso 1 1 calc GR . .
H44b H 0.6103 0.2044 0.8628 0.066 Uiso 1 1 calc GR . .
H44c H 0.5434 0.2184 0.8018 0.066 Uiso 1 1 calc GR . .
C45 C 0.7180(2) 0.02396(18) 0.8249(2) 0.097(2) Uani 1 1 d . . .
H45 H 0.7000 -0.0294 0.8180 0.129 Uiso 1 1 calc R . .
C46 C 0.71519(18) 0.0899(2) 0.8600(2) 0.090(2) Uani 1 1 d G . .
H46 H 0.6954 0.0814 0.8771 0.120 Uiso 1 1 calc R . .
C47 C 0.74152(16) 0.16830(17) 0.87018(19) 0.0679(14) Uani 1 1 d G . .
H47 H 0.7396 0.2132 0.8941 0.090 Uiso 1 1 calc R . .
C48 C 0.77063(16) 0.18075(19) 0.8452(2) 0.0779(16) Uani 1 1 d G . .
H48 H 0.7886 0.2341 0.8521 0.104 Uiso 1 1 calc R . .
C49 C 0.77340(17) 0.1148(3) 0.8101(2) 0.0893(19) Uani 1 1 d G . .
H49 H 0.7932 0.1233 0.7931 0.119 Uiso 1 1 calc R . .
C50 C 0.7471(2) 0.0364(2) 0.8000(2) 0.104(2) Uani 1 1 d G . .
H50 H 0.7490 -0.0085 0.7760 0.138 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ti1 P1 165.37(4) . 2_656
N1 Ti1 P1 76.29(7) . .
N1 Ti1 P1 76.30(7) 2_656 2_656
N1 Ti1 P1 97.00(7) . 2_656
N1 Ti1 P1 97.00(7) 2_656 .
N1 Ti1 N1 126.29(14) . 2_656
N4 Ti1 P1 97.31(2) . .
N4 Ti1 P1 97.31(2) . 2_656
N4 Ti1 N1 116.86(7) . 2_656
N4 Ti1 N1 116.86(7) . .
P2 Ti2 P2 166.03(4) 2_656 .
N2 Ti2 P2 98.67(7) 2_656 .
N2 Ti2 P2 98.66(7) . 2_656
N2 Ti2 P2 75.18(7) 2_656 2_656
N2 Ti2 P2 75.18(7) . .
N2 Ti2 N2 128.79(14) . 2_656
N3 Ti2 P2 96.99(2) . .
N3 Ti2 P2 96.99(2) . 2_656
N3 Ti2 N2 115.61(7) . .
N3 Ti2 N2 115.61(7) . 2_656
C6 P1 Ti1 95.23(10) . .
C6 P1 C8 103.08(14) . .
C6 P1 C11 104.27(15) . .
C8 P1 Ti1 127.99(10) . .
C8 P1 C11 102.98(14) . .
C11 P1 Ti1 119.03(10) . .
C28 P2 Ti2 95.07(10) . .
C28 P2 C30 104.35(15) . .
C28 P2 C33 104.02(15) . .
C30 P2 Ti2 126.66(14) . .
C30 P2 C33 100.95(18) . .
C33 P2 Ti2 121.90(11) . .
C1 N1 Ti1 123.1(2) . .
C1 N1 C14 112.0(2) . .
C14 N1 Ti1 123.08(17) . .
C23 N2 Ti2 125.5(2) . .
C23 N2 C36 112.4(2) . .
C36 N2 Ti2 121.53(17) . .
N4 N3 Ti2 180.0 . .
N3 N4 Ti1 180.0 . .
N1 C1 C2 122.5(3) . .
N1 C1 C6 120.7(3) . .
C2 C1 C6 116.8(3) . .
C3 C2 C1 121.2(3) . .
C2 C3 C4 122.1(3) . .
C3 C4 C7 121.3(3) . .
C5 C4 C3 117.1(3) . .
C5 C4 C7 121.6(3) . .
C4 C5 C6 122.3(3) . .
C1 C6 P1 116.8(2) . .
C5 C6 P1 122.9(3) . .
C5 C6 C1 120.2(3) . .
C9 C8 P1 110.5(2) . .
C9 C8 C10 112.5(3) . .
C10 C8 P1 113.0(2) . .
C12 C11 P1 109.3(2) . .
C12 C11 C13 109.5(3) . .
C13 C11 P1 115.2(2) . .
C15 C14 N1 120.2(3) . .
C15 C14 C19 118.4(3) . .
C19 C14 N1 121.0(3) . .
C14 C15 C20 119.7(3) . .
C16 C15 C14 120.2(3) . .
C16 C15 C20 119.8(3) . .
C17 C16 C15 122.3(3) . .
C16 C17 C21 121.6(4) . .
C18 C17 C16 116.8(3) . .
C18 C17 C21 121.5(3) . .
C17 C18 C19 123.5(3) . .
C14 C19 C22 121.0(3) . .
C18 C19 C14 118.7(3) . .
C18 C19 C22 120.2(3) . .
N2 C23 C24 121.9(3) . .
C28 C23 N2 120.9(3) . .
C28 C23 C24 117.2(3) . .
C25 C24 C23 120.8(3) . .
C26 C25 C24 122.2(3) . .
C25 C26 C29 121.2(3) . .
C27 C26 C25 116.9(3) . .
C27 C26 C29 121.9(3) . .
C26 C27 C28 122.8(3) . .
C23 C28 P2 116.8(2) . .
C27 C28 P2 123.1(3) . .
C27 C28 C23 119.9(3) . .
C31 C30 P2 113.1(3) . .
C31 C30 C32 115.6(3) . .
C32 C30 P2 111.6(2) . .
C34 C33 P2 110.4(3) . .
C34 C33 C35 108.2(3) . .
C35 C33 P2 116.5(3) . .
C37 C36 N2 121.0(3) . .
C37 C36 C41 118.8(3) . .
C41 C36 N2 120.0(3) . .
C36 C37 C42 120.3(3) . .
C38 C37 C36 119.8(3) . .
C38 C37 C42 119.6(3) . .
C39 C38 C37 122.0(4) . .
C38 C39 C40 117.4(3) . .
C38 C39 C43 121.6(4) . .
C40 C39 C43 120.9(4) . .
C39 C40 C41 122.8(3) . .
C36 C41 C44 121.4(3) . .
C40 C41 C36 119.0(3) . .
C40 C41 C44 119.5(3) . .
C50 C45 C46 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C49 120.0 . .
C50 C49 C48 120.0 . .
C45 C50 C49 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 P1 2.6763(7) 2_656
Ti1 P1 2.6763(8) .
Ti1 N1 2.107(3) 2_656
Ti1 N1 2.107(3) .
Ti1 N4 1.832(3) .
Ti2 P2 2.7306(8) 2_656
Ti2 P2 2.7306(8) .
Ti2 N2 2.091(2) 2_656
Ti2 N2 2.091(2) .
Ti2 N3 1.833(3) .
P1 C6 1.818(3) .
P1 C8 1.853(3) .
P1 C11 1.861(3) .
P2 C28 1.820(3) .
P2 C30 1.848(4) .
P2 C33 1.862(3) .
N1 C1 1.412(3) .
N1 C14 1.442(4) .
N2 C23 1.412(3) .
N2 C36 1.437(4) .
N3 N4 1.250(4) .
C1 C2 1.412(5) .
C1 C6 1.415(5) .
C2 C3 1.387(4) .
C3 C4 1.388(5) .
C4 C5 1.388(5) .
C4 C7 1.521(4) .
C5 C6 1.402(4) .
C8 C9 1.525(4) .
C8 C10 1.528(5) .
C11 C12 1.517(5) .
C11 C13 1.537(4) .
C14 C15 1.408(5) .
C14 C19 1.411(4) .
C15 C16 1.393(5) .
C15 C20 1.493(4) .
C16 C17 1.388(5) .
C17 C18 1.381(5) .
C17 C21 1.512(5) .
C18 C19 1.403(5) .
C19 C22 1.498(5) .
C23 C24 1.416(4) .
C23 C28 1.407(4) .
C24 C25 1.390(4) .
C25 C26 1.387(5) .
C26 C27 1.382(5) .
C26 C29 1.517(4) .
C27 C28 1.401(4) .
C30 C31 1.466(5) .
C30 C32 1.523(5) .
C33 C34 1.514(5) .
C33 C35 1.543(5) .
C36 C37 1.399(5) .
C36 C41 1.409(4) .
C37 C38 1.391(5) .
C37 C42 1.505(5) .
C38 C39 1.382(5) .
C39 C40 1.383(6) .
C39 C43 1.500(5) .
C40 C41 1.385(5) .
C41 C44 1.498(5) .
C45 C46 1.3951 .
C45 C50 1.3948 .
C46 C47 1.3952 .
C47 C48 1.3948 .
C48 C49 1.3950 .
C49 C50 1.3949 .
