#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/85/1518589.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_1518589
loop_
_publ_author_name
'Wu, Bing'
'Bezpalko, Mark W.'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 A heterobimetallic complex featuring a Ti--Co multiple bond and its
 application to the reductive coupling of ketones to alkenes
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2044
_journal_paper_doi               10.1039/C4SC03772C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C68 H104 Co2 I2 N4 O2 P4 Ti2'
_chemical_formula_sum            'C68 H104 Co2 I2 N4 O2 P4 Ti2'
_chemical_formula_weight         1600.96
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-09-09
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.6819(17)
_cell_angle_beta                 94.623(2)
_cell_angle_gamma                117.1503(16)
_cell_formula_units_Z            1
_cell_length_a                   12.5912(5)
_cell_length_b                   13.4571(5)
_cell_length_c                   13.5956(5)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1835.07(13)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41967
_diffrn_reflns_theta_full        30.030
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         2.305
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.0098159
_refine_ls_shift/su_mean         0.0005645
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0890
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8716
_reflns_number_total             10702
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0420
_oxford_refine_ls_scale          0.12167(3)
_oxford_reflns_number_all        10702
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'bw_374_0m in P-1'
_cod_data_source_file            c4sc03772c2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518587--1518589.cif.
;
_cod_original_cell_volume        1835.07(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1518589
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.95681(3) 0.66074(3) 0.42603(2) 0.0107 1.0000 Uani . . . .
Ti1 Ti 0.90817(3) 0.52858(3) 0.52083(3) 0.0087 1.0000 Uani . . . .
I1 I 1.051383(17) 0.785841(15) 0.322829(14) 0.0262 1.0000 Uani . . . .
P1 P 0.75201(5) 0.49912(5) 0.34769(4) 0.0126 1.0000 Uani . . . .
P2 P 0.98277(5) 0.77202(5) 0.60997(4) 0.0112 1.0000 Uani . . . .
O1 O 1.03834(13) 0.56736(13) 0.44925(12) 0.0106 1.0000 Uani . . . .
N1 N 0.73122(16) 0.42840(17) 0.43078(15) 0.0121 1.0000 Uani . . . .
N2 N 0.95180(17) 0.66781(17) 0.66135(14) 0.0121 1.0000 Uani . . . .
C1 C 0.63021(19) 0.3216(2) 0.42992(18) 0.0134 1.0000 Uani . . . .
C2 C 0.5352(2) 0.2222(2) 0.33574(19) 0.0160 1.0000 Uani . . . .
C3 C 0.4452(2) 0.1151(2) 0.3399(2) 0.0190 1.0000 Uani . . . .
C4 C 0.3454(2) 0.0077(2) 0.2369(2) 0.0292 1.0000 Uani . . . .
C5 C 0.4496(2) 0.1083(2) 0.4393(2) 0.0218 1.0000 Uani . . . .
C6 C 0.5414(2) 0.2066(2) 0.5349(2) 0.0212 1.0000 Uani . . . .
C7 C 0.5466(3) 0.1991(3) 0.6429(2) 0.0351 1.0000 Uani . . . .
C8 C 0.6305(2) 0.3136(2) 0.52964(19) 0.0175 1.0000 Uani . . . .
C9 C 0.7120(2) 0.3859(2) 0.20350(18) 0.0190 1.0000 Uani . . . .
C10 C 0.7761(3) 0.4522(3) 0.1357(2) 0.0322 1.0000 Uani . . . .
C11 C 0.7506(2) 0.2919(3) 0.1980(2) 0.0260 1.0000 Uani . . . .
C12 C 0.6413(2) 0.5540(2) 0.3490(2) 0.0195 1.0000 Uani . . . .
C13 C 0.6492(3) 0.6140(3) 0.2705(3) 0.0331 1.0000 Uani . . . .
C14 C 0.5067(2) 0.4581(3) 0.3316(3) 0.0280 1.0000 Uani . . . .
C15 C 0.9508(2) 0.6757(2) 0.76767(17) 0.0133 1.0000 Uani . . . .
C16 C 0.9117(2) 0.5667(2) 0.77998(18) 0.0165 1.0000 Uani . . . .
C17 C 0.9044(2) 0.5644(2) 0.88049(19) 0.0211 1.0000 Uani . . . .
C18 C 0.8565(3) 0.4434(3) 0.8887(2) 0.0321 1.0000 Uani . . . .
C19 C 0.9403(2) 0.6745(3) 0.97161(19) 0.0238 1.0000 Uani . . . .
C20 C 0.9819(2) 0.7848(2) 0.96241(19) 0.0214 1.0000 Uani . . . .
C21 C 1.0198(3) 0.9026(3) 1.0630(2) 0.0288 1.0000 Uani . . . .
C22 C 0.9863(2) 0.7854(2) 0.86018(18) 0.0180 1.0000 Uani . . . .
C23 C 0.8832(2) 0.8392(2) 0.64384(19) 0.0162 1.0000 Uani . . . .
C24 C 0.8588(2) 0.8792(2) 0.5564(2) 0.0227 1.0000 Uani . . . .
C25 C 0.7626(2) 0.7481(2) 0.6567(2) 0.0217 1.0000 Uani . . . .
C26 C 1.1462(2) 0.9025(2) 0.68202(18) 0.0154 1.0000 Uani . . . .
C27 C 1.2350(2) 0.8648(2) 0.6337(2) 0.0210 1.0000 Uani . . . .
C28 C 1.1716(2) 1.0228(2) 0.6776(2) 0.0264 1.0000 Uani . . . .
C29 C 0.5421(8) 0.7065(6) 0.0581(7) 0.047(2) 0.573(13) Uiso D P 1 1
C30 C 0.5081(7) 0.7936(8) 0.0894(7) 0.040(2) 0.573(13) Uiso D P 1 1
C31 C 0.5661(7) 0.8990(6) 0.0676(6) 0.0367(16) 0.573(13) Uiso D P 1 1
C32 C 0.6540(5) 0.9103(6) 0.0122(5) 0.0351(15) 0.573(13) Uiso D P 1 1
C33 C 0.6838(5) 0.8191(7) -0.0224(5) 0.0375(16) 0.573(13) Uiso D P 1 1
C34 C 0.6284(8) 0.7182(7) 0.0018(7) 0.0519(19) 0.573(13) Uiso D P 1 1
C129 C 0.5186(8) 0.7118(7) 0.0728(8) 0.035(2) 0.427(13) Uiso D P 1 2
C130 C 0.5141(9) 0.8164(10) 0.0893(9) 0.037(3) 0.427(13) Uiso D P 1 2
C131 C 0.5872(11) 0.8941(9) 0.0511(10) 0.053(3) 0.427(13) Uiso D P 1 2
C132 C 0.6687(8) 0.8712(10) -0.0033(8) 0.045(2) 0.427(13) Uiso D P 1 2
C133 C 0.6763(7) 0.7693(10) -0.0177(6) 0.039(2) 0.427(13) Uiso D P 1 2
C134 C 0.6031(8) 0.6894(8) 0.0207(7) 0.039(2) 0.427(13) Uiso D P 1 2
H21 H 0.5310 0.2276 0.2706 0.0192 1.0000 Uiso R . . .
H41 H 0.2891 0.0276 0.2159 0.0453 1.0000 Uiso R . . .
H42 H 0.3802 -0.0097 0.1796 0.0450 1.0000 Uiso R . . .
H43 H 0.3049 -0.0612 0.2496 0.0452 1.0000 Uiso R . . .
H51 H 0.3907 0.0387 0.4437 0.0261 1.0000 Uiso R . . .
H71 H 0.6101 0.1843 0.6591 0.0534 1.0000 Uiso R . . .
H72 H 0.5644 0.2742 0.6995 0.0534 1.0000 Uiso R . . .
H73 H 0.4704 0.1354 0.6394 0.0539 1.0000 Uiso R . . .
H81 H 0.6909 0.3814 0.5950 0.0211 1.0000 Uiso R . . .
H91 H 0.6208 0.3412 0.1711 0.0230 1.0000 Uiso R . . .
H101 H 0.7579 0.5134 0.1391 0.0473 1.0000 Uiso R . . .
H102 H 0.7473 0.3934 0.0614 0.0482 1.0000 Uiso R . . .
H103 H 0.8638 0.4896 0.1613 0.0478 1.0000 Uiso R . . .
H111 H 0.7042 0.2396 0.2305 0.0389 1.0000 Uiso R . . .
H112 H 0.8374 0.3347 0.2334 0.0385 1.0000 Uiso R . . .
H113 H 0.7371 0.2406 0.1242 0.0391 1.0000 Uiso R . . .
H121 H 0.6705 0.6192 0.4229 0.0230 1.0000 Uiso R . . .
H131 H 0.7332 0.6687 0.2772 0.0493 1.0000 Uiso R . . .
H132 H 0.6077 0.5508 0.1968 0.0499 1.0000 Uiso R . . .
H133 H 0.6086 0.6595 0.2869 0.0504 1.0000 Uiso R . . .
H141 H 0.5002 0.4277 0.3861 0.0412 1.0000 Uiso R . . .
H142 H 0.4581 0.4960 0.3371 0.0426 1.0000 Uiso R . . .
H143 H 0.4745 0.3904 0.2606 0.0419 1.0000 Uiso R . . .
H161 H 0.8915 0.4931 0.7196 0.0204 1.0000 Uiso R . . .
H181 H 0.8960 0.4577 0.9581 0.0481 1.0000 Uiso R . . .
H182 H 0.7694 0.4054 0.8798 0.0482 1.0000 Uiso R . . .
H183 H 0.8710 0.3886 0.8348 0.0484 1.0000 Uiso R . . .
H191 H 0.9341 0.6730 1.0384 0.0289 1.0000 Uiso R . . .
H211 H 1.0803 0.9746 1.0577 0.0431 1.0000 Uiso R . . .
H212 H 1.0563 0.9013 1.1246 0.0430 1.0000 Uiso R . . .
H213 H 0.9492 0.9102 1.0728 0.0430 1.0000 Uiso R . . .
H221 H 1.0102 0.8572 0.8534 0.0215 1.0000 Uiso R . . .
H231 H 0.9302 0.9127 0.7129 0.0197 1.0000 Uiso R . . .
H241 H 0.8205 0.8132 0.4854 0.0342 1.0000 Uiso R . . .
H242 H 0.8055 0.9106 0.5719 0.0343 1.0000 Uiso R . . .
H243 H 0.9330 0.9436 0.5561 0.0332 1.0000 Uiso R . . .
H251 H 0.7789 0.7464 0.7255 0.0319 1.0000 Uiso R . . .
H252 H 0.7221 0.6649 0.5973 0.0315 1.0000 Uiso R . . .
H253 H 0.7074 0.7776 0.6572 0.0320 1.0000 Uiso R . . .
H261 H 1.1620 0.9171 0.7583 0.0185 1.0000 Uiso R . . .
H271 H 1.2300 0.8612 0.5626 0.0311 1.0000 Uiso R . . .
H272 H 1.3184 0.9253 0.6785 0.0314 1.0000 Uiso R . . .
H273 H 1.2154 0.7862 0.6286 0.0312 1.0000 Uiso R . . .
H281 H 1.1229 1.0515 0.7121 0.0401 1.0000 Uiso R . . .
H282 H 1.1538 1.0117 0.6040 0.0394 1.0000 Uiso R . . .
H283 H 1.2579 1.0863 0.7150 0.0393 1.0000 Uiso R . . .
H291 H 0.5006 0.6447 0.0783 0.0439 0.573(13) Uiso R P 1 1
H301 H 0.4488 0.7953 0.1241 0.0368 0.573(13) Uiso R P 1 1
H311 H 0.5486 0.9614 0.0877 0.0439 0.573(13) Uiso R P 1 1
H321 H 0.6953 0.9783 -0.0018 0.0448 0.573(13) Uiso R P 1 1
H331 H 0.7406 0.8250 -0.0610 0.0472 0.573(13) Uiso R P 1 1
H341 H 0.6484 0.6588 -0.0187 0.0636 0.573(13) Uiso R P 1 1
H1291 H 0.4705 0.6480 0.0894 0.0568 0.427(13) Uiso R P 1 2
H1301 H 0.4554 0.8143 0.1261 0.0439 0.427(13) Uiso R P 1 2
H1311 H 0.5754 0.9599 0.0654 0.0536 0.427(13) Uiso R P 1 2
H1321 H 0.7170 0.9285 -0.0279 0.0511 0.427(13) Uiso R P 1 2
H1331 H 0.7305 0.7553 -0.0536 0.0441 0.427(13) Uiso R P 1 2
H1341 H 0.6093 0.6223 0.0132 0.0418 0.427(13) Uiso R P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 . Co1 I1 . 165.264(16) yes
Ti1 . Co1 P1 . 70.147(18) yes
I1 . Co1 P1 . 117.839(18) yes
Ti1 . Co1 P2 . 69.060(18) yes
I1 . Co1 P2 . 116.582(18) yes
P1 . Co1 P2 . 107.91(2) yes
Ti1 . Co1 O1 . 50.23(4) yes
I1 . Co1 O1 . 115.05(4) yes
P1 . Co1 O1 . 99.65(4) yes
P2 . Co1 O1 . 96.61(4) yes
Ti1 2_766 Ti1 O1 2_766 43.66(4) yes
Ti1 2_766 Ti1 Co1 . 95.135(19) yes
O1 2_766 Ti1 Co1 . 138.79(5) yes
Ti1 2_766 Ti1 P1 . 117.79(2) yes
O1 2_766 Ti1 P1 . 136.12(5) yes
Co1 . Ti1 P1 . 52.627(15) yes
Ti1 2_766 Ti1 P2 . 116.49(2) yes
O1 2_766 Ti1 P2 . 135.81(5) yes
Co1 . Ti1 P2 . 53.367(15) yes
P1 . Ti1 P2 . 87.09(2) yes
Ti1 2_766 Ti1 O1 . 41.21(4) yes
O1 2_766 Ti1 O1 . 84.86(6) yes
Co1 . Ti1 O1 . 53.94(4) yes
P1 . Ti1 O1 . 89.12(5) yes
P2 . Ti1 O1 . 87.67(5) yes
Ti1 2_766 Ti1 N1 . 126.05(6) yes
O1 2_766 Ti1 N1 . 112.17(7) yes
Co1 . Ti1 N1 . 90.17(5) yes
P1 . Ti1 N1 . 37.82(5) yes
P2 . Ti1 N1 . 109.42(6) yes
Ti1 2_766 Ti1 N2 . 116.96(6) yes
O1 2_766 Ti1 N2 . 106.81(7) yes
Co1 . Ti1 N2 . 91.77(6) yes
P1 . Ti1 N2 . 115.61(6) yes
P2 . Ti1 N2 . 38.46(5) yes
O1 . Ti1 N1 . 119.27(7) yes
O1 . Ti1 N2 . 112.22(7) yes
N1 . Ti1 N2 . 116.47(8) yes
Ti1 . P1 Co1 . 57.227(16) yes
Ti1 . P1 N1 . 46.30(6) yes
Co1 . P1 N1 . 103.18(6) yes
Ti1 . P1 C9 . 123.59(8) yes
Co1 . P1 C9 . 116.03(8) yes
N1 . P1 C9 . 110.22(10) yes
Ti1 . P1 C12 . 128.91(8) yes
Co1 . P1 C12 . 112.46(8) yes
N1 . P1 C12 . 108.67(10) yes
C9 . P1 C12 . 106.15(11) yes
Ti1 . P2 Co1 . 57.572(16) yes
Ti1 . P2 N2 . 46.16(6) yes
Co1 . P2 N2 . 103.67(6) yes
Ti1 . P2 C23 . 126.80(7) yes
Co1 . P2 C23 . 117.97(8) yes
N2 . P2 C23 . 108.83(10) yes
Ti1 . P2 C26 . 125.14(7) yes
Co1 . P2 C26 . 111.46(8) yes
N2 . P2 C26 . 108.33(10) yes
C23 . P2 C26 . 106.26(10) yes
Co1 . O1 Ti1 . 75.83(5) yes
Co1 . O1 Ti1 2_766 170.88(8) yes
Ti1 . O1 Ti1 2_766 95.14(6) yes
P1 . N1 Ti1 . 95.89(8) yes
P1 . N1 C1 . 133.86(15) yes
Ti1 . N1 C1 . 129.57(14) yes
P2 . N2 Ti1 . 95.38(8) yes
P2 . N2 C15 . 132.58(15) yes
Ti1 . N2 C15 . 131.95(15) yes
N1 . C1 C2 . 124.3(2) yes
N1 . C1 C8 . 117.12(19) yes
C2 . C1 C8 . 118.5(2) yes
C1 . C2 C3 . 120.9(2) yes
C1 . C2 H21 . 119.7 no
C3 . C2 H21 . 119.4 no
C2 . C3 C4 . 120.0(2) yes
C2 . C3 C5 . 119.4(2) yes
C4 . C3 C5 . 120.5(2) yes
C3 . C4 H41 . 109.7 no
C3 . C4 H42 . 110.4 no
H41 . C4 H42 . 107.9 no
C3 . C4 H43 . 109.5 no
H41 . C4 H43 . 109.7 no
H42 . C4 H43 . 109.7 no
C3 . C5 C6 . 121.1(2) yes
C3 . C5 H51 . 120.6 no
C6 . C5 H51 . 118.2 no
C5 . C6 C7 . 121.1(2) yes
C5 . C6 C8 . 118.9(2) yes
C7 . C6 C8 . 120.0(2) yes
C6 . C7 H71 . 108.7 no
C6 . C7 H72 . 110.5 no
H71 . C7 H72 . 108.5 no
C6 . C7 H73 . 110.5 no
H71 . C7 H73 . 110.0 no
H72 . C7 H73 . 108.5 no
C1 . C8 C6 . 121.2(2) yes
C1 . C8 H81 . 120.1 no
C6 . C8 H81 . 118.7 no
P1 . C9 C10 . 111.01(18) yes
P1 . C9 C11 . 111.32(16) yes
C10 . C9 C11 . 108.6(2) yes
P1 . C9 H91 . 108.1 no
C10 . C9 H91 . 108.6 no
C11 . C9 H91 . 109.2 no
C9 . C10 H101 . 111.6 no
C9 . C10 H102 . 109.1 no
H101 . C10 H102 . 107.8 no
C9 . C10 H103 . 110.1 no
H101 . C10 H103 . 109.2 no
H102 . C10 H103 . 109.0 no
C9 . C11 H111 . 112.1 no
C9 . C11 H112 . 109.6 no
H111 . C11 H112 . 110.1 no
C9 . C11 H113 . 110.0 no
H111 . C11 H113 . 108.1 no
H112 . C11 H113 . 106.9 no
P1 . C12 C13 . 112.19(19) yes
P1 . C12 C14 . 115.21(17) yes
C13 . C12 C14 . 111.0(2) yes
P1 . C12 H121 . 103.9 no
C13 . C12 H121 . 107.1 no
C14 . C12 H121 . 106.6 no
C12 . C13 H131 . 111.0 no
C12 . C13 H132 . 109.6 no
H131 . C13 H132 . 109.9 no
C12 . C13 H133 . 109.6 no
H131 . C13 H133 . 108.6 no
H132 . C13 H133 . 107.9 no
C12 . C14 H141 . 111.4 no
C12 . C14 H142 . 109.0 no
H141 . C14 H142 . 108.2 no
C12 . C14 H143 . 109.9 no
H141 . C14 H143 . 109.4 no
H142 . C14 H143 . 109.0 no
N2 . C15 C16 . 117.39(19) yes
N2 . C15 C22 . 124.0(2) yes
C16 . C15 C22 . 118.6(2) yes
C15 . C16 C17 . 121.6(2) yes
C15 . C16 H161 . 119.8 no
C17 . C16 H161 . 118.5 no
C16 . C17 C18 . 119.7(2) yes
C16 . C17 C19 . 118.9(2) yes
C18 . C17 C19 . 121.4(2) yes
C17 . C18 H181 . 110.3 no
C17 . C18 H182 . 109.6 no
H181 . C18 H182 . 108.2 no
C17 . C18 H183 . 111.3 no
H181 . C18 H183 . 108.5 no
H182 . C18 H183 . 108.9 no
C17 . C19 C20 . 120.8(2) yes
C17 . C19 H191 . 119.1 no
C20 . C19 H191 . 120.1 no
C19 . C20 C21 . 119.4(2) yes
C19 . C20 C22 . 119.8(2) yes
C21 . C20 C22 . 120.8(2) yes
C20 . C21 H211 . 111.6 no
C20 . C21 H212 . 109.3 no
H211 . C21 H212 . 107.0 no
C20 . C21 H213 . 110.7 no
H211 . C21 H213 . 108.4 no
H212 . C21 H213 . 109.8 no
C15 . C22 C20 . 120.2(2) yes
C15 . C22 H221 . 119.9 no
C20 . C22 H221 . 119.8 no
P2 . C23 C24 . 109.39(16) yes
P2 . C23 C25 . 111.10(16) yes
C24 . C23 C25 . 112.34(19) yes
P2 . C23 H231 . 106.9 no
C24 . C23 H231 . 108.0 no
C25 . C23 H231 . 108.9 no
C23 . C24 H241 . 112.7 no
C23 . C24 H242 . 109.6 no
H241 . C24 H242 . 107.5 no
C23 . C24 H243 . 111.7 no
H241 . C24 H243 . 108.4 no
H242 . C24 H243 . 106.6 no
C23 . C25 H251 . 110.0 no
C23 . C25 H252 . 112.7 no
H251 . C25 H252 . 110.2 no
C23 . C25 H253 . 108.0 no
H251 . C25 H253 . 107.4 no
H252 . C25 H253 . 108.3 no
P2 . C26 C27 . 109.61(15) yes
P2 . C26 C28 . 113.44(16) yes
C27 . C26 C28 . 109.8(2) yes
P2 . C26 H261 . 107.1 no
C27 . C26 H261 . 108.2 no
C28 . C26 H261 . 108.5 no
C26 . C27 H271 . 110.1 no
C26 . C27 H272 . 109.7 no
H271 . C27 H272 . 107.7 no
C26 . C27 H273 . 111.3 no
H271 . C27 H273 . 108.6 no
H272 . C27 H273 . 109.5 no
C26 . C28 H281 . 111.4 no
C26 . C28 H282 . 111.4 no
H281 . C28 H282 . 107.8 no
C26 . C28 H283 . 109.6 no
H281 . C28 H283 . 107.9 no
H282 . C28 H283 . 108.7 no
C30 . C29 C34 . 119.9(4) yes
C30 . C29 H291 . 112.6 no
C34 . C29 H291 . 127.5 no
C29 . C30 C31 . 120.4(4) yes
C29 . C30 H301 . 129.1 no
C31 . C30 H301 . 110.5 no
C30 . C31 C32 . 119.0(3) yes
C30 . C31 H311 . 124.6 no
C32 . C31 H311 . 116.5 no
C31 . C32 C33 . 119.8(3) yes
C31 . C32 H321 . 121.6 no
C33 . C32 H321 . 118.6 no
C32 . C33 C34 . 120.5(3) yes
C32 . C33 H331 . 120.2 no
C34 . C33 H331 . 119.3 no
C33 . C34 C29 . 120.4(4) yes
C33 . C34 H341 . 121.6 no
C29 . C34 H341 . 118.1 no
C130 . C129 C134 . 120.4(4) yes
C130 . C129 H1291 . 128.9 no
C134 . C129 H1291 . 110.7 no
C129 . C130 C131 . 119.1(4) yes
C129 . C130 H1301 . 106.4 no
C131 . C130 H1301 . 134.5 no
C130 . C131 C132 . 121.0(4) yes
C130 . C131 H1311 . 111.8 no
C132 . C131 H1311 . 127.3 no
C131 . C132 C133 . 120.5(4) yes
C131 . C132 H1321 . 117.0 no
C133 . C132 H1321 . 122.5 no
C132 . C133 C134 . 119.4(4) yes
C132 . C133 H1331 . 119.7 no
C134 . C133 H1331 . 120.9 no
C129 . C134 C133 . 119.5(4) yes
C129 . C134 H1341 . 120.5 no
C133 . C134 H1341 . 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Ti1 . 2.4397(5) yes
Co1 I1 . 2.5157(3) yes
Co1 P1 . 2.3059(6) yes
Co1 P2 . 2.3194(6) yes
Co1 O1 . 2.0340(14) yes
Ti1 Ti1 2_766 2.7904(7) yes
Ti1 O1 2_766 1.8456(15) yes
Ti1 P1 . 2.7291(6) yes
Ti1 P2 . 2.6995(6) yes
Ti1 O1 . 1.9342(15) yes
Ti1 N1 . 1.9834(18) yes
Ti1 N2 . 1.9558(18) yes
P1 N1 . 1.6822(19) yes
P1 C9 . 1.857(2) yes
P1 C12 . 1.851(2) yes
P2 N2 . 1.6862(19) yes
P2 C23 . 1.853(2) yes
P2 C26 . 1.855(2) yes
N1 C1 . 1.415(3) yes
N2 C15 . 1.413(3) yes
C1 C2 . 1.394(3) yes
C1 C8 . 1.397(3) yes
C2 C3 . 1.393(3) yes
C2 H21 . 0.914 no
C3 C4 . 1.502(3) yes
C3 C5 . 1.385(4) yes
C4 H41 . 0.923 no
C4 H42 . 0.934 no
C4 H43 . 0.919 no
C5 C6 . 1.386(4) yes
C5 H51 . 0.919 no
C6 C7 . 1.507(4) yes
C6 C8 . 1.395(3) yes
C7 H71 . 0.936 no
C7 H72 . 0.938 no
C7 H73 . 0.932 no
C8 H81 . 0.941 no
C9 C10 . 1.530(3) yes
C9 C11 . 1.531(4) yes
C9 H91 . 0.987 no
C10 H101 . 0.939 no
C10 H102 . 0.944 no
C10 H103 . 0.949 no
C11 H111 . 0.958 no
C11 H112 . 0.950 no
C11 H113 . 0.943 no
C12 C13 . 1.534(4) yes
C12 C14 . 1.522(3) yes
C12 H121 . 0.968 no
C13 H131 . 0.946 no
C13 H132 . 0.953 no
C13 H133 . 0.945 no
C14 H141 . 0.956 no
C14 H142 . 0.952 no
C14 H143 . 0.952 no
C15 C16 . 1.397(3) yes
C15 C22 . 1.399(3) yes
C16 C17 . 1.387(3) yes
C16 H161 . 0.938 no
C17 C18 . 1.506(4) yes
C17 C19 . 1.391(4) yes
C18 H181 . 0.940 no
C18 H182 . 0.950 no
C18 H183 . 0.937 no
C19 C20 . 1.388(4) yes
C19 H191 . 0.924 no
C20 C21 . 1.511(3) yes
C20 C22 . 1.398(3) yes
C21 H211 . 0.953 no
C21 H212 . 0.933 no
C21 H213 . 0.955 no
C22 H221 . 0.913 no
C23 C24 . 1.529(3) yes
C23 C25 . 1.528(3) yes
C23 H231 . 0.965 no
C24 H241 . 0.939 no
C24 H242 . 0.945 no
C24 H243 . 0.943 no
C25 H251 . 0.952 no
C25 H252 . 0.970 no
C25 H253 . 0.943 no
C26 C27 . 1.529(3) yes
C26 C28 . 1.525(3) yes
C26 H261 . 0.969 no
C27 H271 . 0.947 no
C27 H272 . 0.950 no
C27 H273 . 0.944 no
C28 H281 . 0.938 no
C28 H282 . 0.949 no
C28 H283 . 0.963 no
C29 C30 . 1.369(9) yes
C29 C34 . 1.362(9) yes
C29 H291 . 0.909 no
C30 C31 . 1.421(9) yes
C30 H301 . 0.919 no
C31 C32 . 1.370(8) yes
C31 H311 . 0.919 no
C32 C33 . 1.381(7) yes
C32 H321 . 0.922 no
C33 C34 . 1.388(8) yes
C33 H331 . 0.912 no
C34 H341 . 0.905 no
C129 C130 . 1.373(10) yes
C129 C134 . 1.410(10) yes
C129 H1291 . 0.917 no
C130 C131 . 1.338(11) yes
C130 H1301 . 0.921 no
C131 C132 . 1.394(11) yes
C131 H1311 . 0.920 no
C132 C133 . 1.365(10) yes
C132 H1321 . 0.929 no
C133 C134 . 1.360(9) yes
C133 H1331 . 0.919 no
C134 H1341 . 0.913 no
