# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1037714'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             2014-02-27
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'bw_297_0ma in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   18.6991(13)
_cell_length_b                   16.4217(10)
_cell_length_c                   21.8753(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6717.3(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'


_cell_formula_units_Z            4



_chemical_formula_sum            'C56 H92 Cl2 Co2 I2 N4 P4 Ti2'
_chemical_formula_moiety         'C56 H92 Cl2 Co2 I2 N4 P4 Ti2'
_chemical_compound_source        ?
_chemical_formula_weight         1483.64


_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.330

_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    1.845

# Sheldrick geometric approximatio 0.58 0.74 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            49938
_reflns_number_total             9805
_diffrn_reflns_av_R_equivalents  0.040
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9805 
# Theoretical number of reflections is about 19637 


_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         30.024
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        30.024
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   1.53
_oxford_diffrn_Wilson_scale      249.31

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.88


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         9805
_refine_ls_number_restraints     0
_refine_ls_number_parameters     325
_oxford_refine_ls_R_factor_ref   0.0369
_refine_ls_wR_factor_ref         0.0573
_refine_ls_goodness_of_fit_ref   0.9674
_refine_ls_shift/su_max          0.0041583
_refine_ls_shift/su_mean         0.0001251


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9805
_refine_ls_R_factor_all          0.0369
_refine_ls_wR_factor_all         0.0573

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7718
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_gt          0.0524

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 4.28P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.313412(12) 0.530263(12) 0.558802(10) 0.0131 1.0000 Uani . . . . . .
Ti1 Ti 0.408911(15) 0.466028(17) 0.524565(12) 0.0119 1.0000 Uani . . . . . .
I1 I 0.278997(8) 0.672583(7) 0.584639(6) 0.0321 1.0000 Uani . . . . . .
Cl1 Cl 0.46912(2) 0.59215(2) 0.508201(19) 0.0174 1.0000 Uani . . . . . .
P1 P 0.34840(2) 0.44597(2) 0.633230(18) 0.0129 1.0000 Uani . . . . . .
P2 P 0.28062(2) 0.46219(2) 0.473801(18) 0.0133 1.0000 Uani . . . . . .
N1 N 0.41438(7) 0.39719(8) 0.59778(6) 0.0148 1.0000 Uani . . . . . .
N2 N 0.35869(7) 0.42097(8) 0.45386(6) 0.0145 1.0000 Uani . . . . . .
C1 C 0.45253(8) 0.32578(10) 0.61496(7) 0.0145 1.0000 Uani . . . . . .
C2 C 0.43514(9) 0.25195(10) 0.58771(7) 0.0164 1.0000 Uani . . . . . .
C3 C 0.47350(9) 0.18155(10) 0.60144(8) 0.0185 1.0000 Uani . . . . . .
C4 C 0.45320(11) 0.10172(11) 0.57214(9) 0.0271 1.0000 Uani . . . . . .
C5 C 0.52914(9) 0.18634(10) 0.64359(8) 0.0189 1.0000 Uani . . . . . .
C6 C 0.54710(9) 0.25956(10) 0.67171(8) 0.0180 1.0000 Uani . . . . . .
C7 C 0.60668(10) 0.26300(12) 0.71786(8) 0.0253 1.0000 Uani . . . . . .
C8 C 0.38596(9) 0.49082(11) 0.70363(8) 0.0193 1.0000 Uani . . . . . .
C9 C 0.44588(10) 0.55029(12) 0.68742(9) 0.0261 1.0000 Uani . . . . . .
C10 C 0.32947(11) 0.53313(12) 0.74275(9) 0.0284 1.0000 Uani . . . . . .
C11 C 0.27948(9) 0.37263(10) 0.65665(7) 0.0170 1.0000 Uani . . . . . .
C12 C 0.30075(10) 0.31832(11) 0.71025(8) 0.0245 1.0000 Uani . . . . . .
C13 C 0.20642(10) 0.41231(12) 0.66719(10) 0.0283 1.0000 Uani . . . . . .
C14 C 0.37886(8) 0.37335(10) 0.40234(7) 0.0146 1.0000 Uani . . . . . .
C15 C 0.36493(9) 0.39896(10) 0.34269(7) 0.0179 1.0000 Uani . . . . . .
C16 C 0.38872(9) 0.35444(11) 0.29266(8) 0.0185 1.0000 Uani . . . . . .
C17 C 0.37441(11) 0.38584(13) 0.22898(8) 0.0268 1.0000 Uani . . . . . .
C18 C 0.42757(9) 0.28368(11) 0.30280(8) 0.0198 1.0000 Uani . . . . . .
C19 C 0.44205(9) 0.25672(10) 0.36185(8) 0.0190 1.0000 Uani . . . . . .
C20 C 0.48760(11) 0.18214(12) 0.37235(9) 0.0299 1.0000 Uani . . . . . .
C21 C 0.41664(9) 0.30120(10) 0.41135(8) 0.0171 1.0000 Uani . . . . . .
C22 C 0.21722(9) 0.37704(11) 0.48132(8) 0.0199 1.0000 Uani . . . . . .
C23 C 0.20633(11) 0.32886(12) 0.42245(9) 0.0295 1.0000 Uani . . . . . .
C24 C 0.14537(11) 0.40039(14) 0.50947(11) 0.0365 1.0000 Uani . . . . . .
C25 C 0.24935(10) 0.53014(11) 0.41186(8) 0.0199 1.0000 Uani . . . . . .
C26 C 0.30688(11) 0.59294(11) 0.39763(9) 0.0265 1.0000 Uani . . . . . .
C27 C 0.17919(12) 0.57352(15) 0.42810(10) 0.0386 1.0000 Uani . . . . . .
C28 C 0.50860(9) 0.32919(10) 0.65685(7) 0.0174 1.0000 Uani . . . . . .
H21 H 0.3967 0.2492 0.5594 0.0200 1.0000 Uiso R . . . . .
H41 H 0.4772 0.0576 0.5912 0.0420 1.0000 Uiso R . . . . .
H42 H 0.4032 0.0930 0.5751 0.0413 1.0000 Uiso R . . . . .
H43 H 0.4644 0.1017 0.5304 0.0416 1.0000 Uiso R . . . . .
H51 H 0.5553 0.1397 0.6530 0.0222 1.0000 Uiso R . . . . .
H71 H 0.6157 0.3173 0.7294 0.0386 1.0000 Uiso R . . . . .
H72 H 0.5936 0.2333 0.7527 0.0388 1.0000 Uiso R . . . . .
H73 H 0.6500 0.2388 0.7024 0.0387 1.0000 Uiso R . . . . .
H81 H 0.4057 0.4457 0.7277 0.0237 1.0000 Uiso R . . . . .
H91 H 0.4834 0.5250 0.6637 0.0385 1.0000 Uiso R . . . . .
H92 H 0.4666 0.5700 0.7248 0.0382 1.0000 Uiso R . . . . .
H93 H 0.4256 0.5967 0.6657 0.0378 1.0000 Uiso R . . . . .
H101 H 0.2929 0.4964 0.7572 0.0428 1.0000 Uiso R . . . . .
H102 H 0.3512 0.5583 0.7776 0.0425 1.0000 Uiso R . . . . .
H103 H 0.3061 0.5754 0.7196 0.0422 1.0000 Uiso R . . . . .
H111 H 0.2763 0.3378 0.6219 0.0207 1.0000 Uiso R . . . . .
H121 H 0.3450 0.2915 0.7028 0.0365 1.0000 Uiso R . . . . .
H122 H 0.3038 0.3496 0.7470 0.0366 1.0000 Uiso R . . . . .
H123 H 0.2651 0.2784 0.7157 0.0366 1.0000 Uiso R . . . . .
H131 H 0.1971 0.4547 0.6386 0.0412 1.0000 Uiso R . . . . .
H132 H 0.2023 0.4339 0.7081 0.0414 1.0000 Uiso R . . . . .
H133 H 0.1703 0.3722 0.6623 0.0417 1.0000 Uiso R . . . . .
H151 H 0.3408 0.4489 0.3363 0.0210 1.0000 Uiso R . . . . .
H171 H 0.3907 0.3501 0.1977 0.0417 1.0000 Uiso R . . . . .
H172 H 0.3975 0.4367 0.2225 0.0415 1.0000 Uiso R . . . . .
H173 H 0.3251 0.3957 0.2226 0.0416 1.0000 Uiso R . . . . .
H181 H 0.4442 0.2539 0.2694 0.0236 1.0000 Uiso R . . . . .
H201 H 0.4753 0.1556 0.4092 0.0459 1.0000 Uiso R . . . . .
H202 H 0.5365 0.1971 0.3760 0.0459 1.0000 Uiso R . . . . .
H203 H 0.4828 0.1444 0.3402 0.0462 1.0000 Uiso R . . . . .
H211 H 0.4254 0.2834 0.4510 0.0194 1.0000 Uiso R . . . . .
H221 H 0.2410 0.3410 0.5100 0.0240 1.0000 Uiso R . . . . .
H231 H 0.2506 0.3061 0.4077 0.0436 1.0000 Uiso R . . . . .
H232 H 0.1738 0.2850 0.4312 0.0427 1.0000 Uiso R . . . . .
H233 H 0.1858 0.3620 0.3912 0.0439 1.0000 Uiso R . . . . .
H241 H 0.1517 0.4393 0.5410 0.0543 1.0000 Uiso R . . . . .
H242 H 0.1236 0.3538 0.5265 0.0548 1.0000 Uiso R . . . . .
H243 H 0.1146 0.4231 0.4794 0.0546 1.0000 Uiso R . . . . .
H251 H 0.2421 0.4960 0.3763 0.0228 1.0000 Uiso R . . . . .
H261 H 0.3527 0.5684 0.3890 0.0389 1.0000 Uiso R . . . . .
H262 H 0.3129 0.6293 0.4312 0.0405 1.0000 Uiso R . . . . .
H263 H 0.2918 0.6241 0.3626 0.0392 1.0000 Uiso R . . . . .
H271 H 0.1398 0.5351 0.4294 0.0573 1.0000 Uiso R . . . . .
H272 H 0.1830 0.6007 0.4675 0.0572 1.0000 Uiso R . . . . .
H273 H 0.1692 0.6128 0.3966 0.0575 1.0000 Uiso R . . . . .
H281 H 0.5191 0.3794 0.6751 0.0210 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.060216(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . Ti1 . 2.2051(4) yes
Co1 . I1 . 2.4891(3) yes
Co1 . P1 . 2.2349(5) yes
Co1 . P2 . 2.2546(5) yes
Ti1 . Cl1 2_666 2.5745(5) yes
Ti1 . Cl1 . 2.3843(5) yes
Ti1 . P1 . 2.6532(5) yes
Ti1 . P2 . 2.6442(5) yes
Ti1 . N1 . 1.9630(13) yes
Ti1 . N2 . 1.9549(13) yes
P1 . N1 . 1.6630(14) yes
P1 . C8 . 1.8460(17) yes
P1 . C11 . 1.8368(16) yes
P2 . N2 . 1.6673(14) yes
P2 . C22 . 1.8406(17) yes
P2 . C25 . 1.8501(17) yes
N1 . C1 . 1.423(2) yes
N2 . C14 . 1.423(2) yes
C1 . C2 . 1.390(2) yes
C1 . C28 . 1.394(2) yes
C2 . C3 . 1.393(2) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.508(2) yes
C3 . C5 . 1.392(2) yes
C4 . H41 . 0.949 no
C4 . H42 . 0.948 no
C4 . H43 . 0.937 no
C5 . C6 . 1.392(2) yes
C5 . H51 . 0.932 no
C6 . C7 . 1.505(2) yes
C6 . C28 . 1.390(2) yes
C7 . H71 . 0.942 no
C7 . H72 . 0.937 no
C7 . H73 . 0.963 no
C8 . C9 . 1.528(2) yes
C8 . C10 . 1.527(3) yes
C8 . H81 . 0.982 no
C9 . H91 . 0.968 no
C9 . H92 . 0.961 no
C9 . H93 . 0.975 no
C10 . H101 . 0.964 no
C10 . H102 . 0.957 no
C10 . H103 . 0.965 no
C11 . C12 . 1.526(2) yes
C11 . C13 . 1.531(2) yes
C11 . H111 . 0.953 no
C12 . H121 . 0.951 no
C12 . H122 . 0.956 no
C12 . H123 . 0.942 no
C13 . H131 . 0.952 no
C13 . H132 . 0.965 no
C13 . H133 . 0.949 no
C14 . C15 . 1.395(2) yes
C14 . C21 . 1.393(2) yes
C15 . C16 . 1.389(2) yes
C15 . H151 . 0.947 no
C16 . C17 . 1.509(2) yes
C16 . C18 . 1.388(2) yes
C17 . H171 . 0.952 no
C17 . H172 . 0.951 no
C17 . H173 . 0.947 no
C18 . C19 . 1.392(2) yes
C18 . H181 . 0.932 no
C19 . C20 . 1.509(2) yes
C19 . C21 . 1.390(2) yes
C20 . H201 . 0.946 no
C20 . H202 . 0.951 no
C20 . H203 . 0.942 no
C21 . H211 . 0.930 no
C22 . C23 . 1.525(3) yes
C22 . C24 . 1.527(3) yes
C22 . H221 . 0.971 no
C23 . H231 . 0.964 no
C23 . H232 . 0.962 no
C23 . H233 . 0.955 no
C24 . H241 . 0.948 no
C24 . H242 . 0.943 no
C24 . H243 . 0.950 no
C25 . C26 . 1.522(3) yes
C25 . C27 . 1.535(3) yes
C25 . H251 . 0.968 no
C26 . H261 . 0.966 no
C26 . H262 . 0.953 no
C26 . H263 . 0.964 no
C27 . H271 . 0.970 no
C27 . H272 . 0.974 no
C27 . H273 . 0.962 no
C28 . H281 . 0.937 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 . Co1 . I1 . 137.361(13) yes
Ti1 . Co1 . P1 . 73.388(14) yes
I1 . Co1 . P1 . 119.458(14) yes
Ti1 . Co1 . P2 . 72.720(15) yes
I1 . Co1 . P2 . 125.626(14) yes
P1 . Co1 . P2 . 111.923(17) yes
Cl1 2_666 Ti1 . Co1 . 171.680(17) yes
Cl1 2_666 Ti1 . Cl1 . 82.081(16) yes
Co1 . Ti1 . Cl1 . 91.023(15) yes
Cl1 2_666 Ti1 . P1 . 125.534(17) yes
Co1 . Ti1 . P1 . 53.823(12) yes
Cl1 . Ti1 . P1 . 116.341(17) yes
Cl1 2_666 Ti1 . P2 . 132.683(17) yes
Co1 . Ti1 . P2 . 54.503(13) yes
Cl1 . Ti1 . P2 . 112.708(17) yes
P1 . Ti1 . P2 . 89.220(17) yes
Cl1 2_666 Ti1 . N1 . 88.13(4) yes
Co1 . Ti1 . N1 . 92.33(4) yes
Cl1 . Ti1 . N1 . 126.73(4) yes
P1 . Ti1 . N1 . 38.72(4) yes
P2 . Ti1 . N1 . 112.10(4) yes
Cl1 2_666 Ti1 . N2 . 93.72(4) yes
Co1 . Ti1 . N2 . 93.49(4) yes
Cl1 . Ti1 . N2 . 115.90(4) yes
P1 . Ti1 . N2 . 117.19(4) yes
P2 . Ti1 . N2 . 39.01(4) yes
N1 . Ti1 . N2 . 116.91(6) yes
Ti1 2_666 Cl1 . Ti1 . 97.919(16) yes
Ti1 . P1 . Co1 . 52.790(12) yes
Ti1 . P1 . N1 . 47.59(5) yes
Co1 . P1 . N1 . 100.13(5) yes
Ti1 . P1 . C8 . 122.39(6) yes
Co1 . P1 . C8 . 118.17(6) yes
N1 . P1 . C8 . 107.40(8) yes
Ti1 . P1 . C11 . 129.09(5) yes
Co1 . P1 . C11 . 113.82(6) yes
N1 . P1 . C11 . 109.56(7) yes
C8 . P1 . C11 . 107.21(8) yes
Ti1 . P2 . Co1 . 52.777(12) yes
Ti1 . P2 . N2 . 47.56(5) yes
Co1 . P2 . N2 . 100.31(5) yes
Ti1 . P2 . C22 . 124.40(6) yes
Co1 . P2 . C22 . 118.56(6) yes
N2 . P2 . C22 . 106.20(8) yes
Ti1 . P2 . C25 . 125.44(6) yes
Co1 . P2 . C25 . 113.01(6) yes
N2 . P2 . C25 . 109.27(7) yes
C22 . P2 . C25 . 108.67(8) yes
P1 . N1 . Ti1 . 93.69(6) yes
P1 . N1 . C1 . 130.22(11) yes
Ti1 . N1 . C1 . 135.73(11) yes
P2 . N2 . Ti1 . 93.44(6) yes
P2 . N2 . C14 . 131.50(11) yes
Ti1 . N2 . C14 . 135.03(11) yes
N1 . C1 . C2 . 119.24(14) yes
N1 . C1 . C28 . 121.18(14) yes
C2 . C1 . C28 . 119.54(15) yes
C1 . C2 . C3 . 120.74(15) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 119.4 no
C2 . C3 . C4 . 120.02(16) yes
C2 . C3 . C5 . 118.72(15) yes
C4 . C3 . C5 . 121.24(15) yes
C3 . C4 . H41 . 111.0 no
C3 . C4 . H42 . 110.6 no
H41 . C4 . H42 . 108.7 no
C3 . C4 . H43 . 111.0 no
H41 . C4 . H43 . 108.9 no
H42 . C4 . H43 . 106.6 no
C3 . C5 . C6 . 121.45(15) yes
C3 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C7 . 120.51(15) yes
C5 . C6 . C28 . 118.84(15) yes
C7 . C6 . C28 . 120.64(16) yes
C6 . C7 . H71 . 110.4 no
C6 . C7 . H72 . 109.4 no
H71 . C7 . H72 . 108.8 no
C6 . C7 . H73 . 111.8 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 106.9 no
P1 . C8 . C9 . 109.90(12) yes
P1 . C8 . C10 . 112.71(12) yes
C9 . C8 . C10 . 110.28(15) yes
P1 . C8 . H81 . 106.8 no
C9 . C8 . H81 . 109.4 no
C10 . C8 . H81 . 107.6 no
C8 . C9 . H91 . 112.5 no
C8 . C9 . H92 . 108.3 no
H91 . C9 . H92 . 108.0 no
C8 . C9 . H93 . 109.1 no
H91 . C9 . H93 . 110.9 no
H92 . C9 . H93 . 107.9 no
C8 . C10 . H101 . 112.9 no
C8 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 108.1 no
C8 . C10 . H103 . 110.2 no
H101 . C10 . H103 . 107.5 no
H102 . C10 . H103 . 107.4 no
P1 . C11 . C12 . 114.50(12) yes
P1 . C11 . C13 . 112.89(12) yes
C12 . C11 . C13 . 111.44(15) yes
P1 . C11 . H111 . 102.5 no
C12 . C11 . H111 . 106.1 no
C13 . C11 . H111 . 108.6 no
C11 . C12 . H121 . 111.5 no
C11 . C12 . H122 . 110.4 no
H121 . C12 . H122 . 109.9 no
C11 . C12 . H123 . 108.5 no
H121 . C12 . H123 . 108.4 no
H122 . C12 . H123 . 108.1 no
C11 . C13 . H131 . 112.1 no
C11 . C13 . H132 . 111.5 no
H131 . C13 . H132 . 109.0 no
C11 . C13 . H133 . 108.8 no
H131 . C13 . H133 . 107.6 no
H132 . C13 . H133 . 107.7 no
N2 . C14 . C15 . 121.71(14) yes
N2 . C14 . C21 . 119.32(14) yes
C15 . C14 . C21 . 118.89(14) yes
C14 . C15 . C16 . 121.21(15) yes
C14 . C15 . H151 . 119.3 no
C16 . C15 . H151 . 119.4 no
C15 . C16 . C17 . 119.37(16) yes
C15 . C16 . C18 . 118.83(15) yes
C17 . C16 . C18 . 121.75(15) yes
C16 . C17 . H171 . 113.3 no
C16 . C17 . H172 . 111.0 no
H171 . C17 . H172 . 106.8 no
C16 . C17 . H173 . 111.5 no
H171 . C17 . H173 . 108.2 no
H172 . C17 . H173 . 105.7 no
C16 . C18 . C19 . 121.08(15) yes
C16 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 120.61(16) yes
C18 . C19 . C21 . 119.29(15) yes
C20 . C19 . C21 . 120.05(16) yes
C19 . C20 . H201 . 111.5 no
C19 . C20 . H202 . 110.2 no
H201 . C20 . H202 . 106.4 no
C19 . C20 . H203 . 111.5 no
H201 . C20 . H203 . 108.1 no
H202 . C20 . H203 . 108.9 no
C14 . C21 . C19 . 120.66(15) yes
C14 . C21 . H211 . 119.3 no
C19 . C21 . H211 . 120.1 no
P2 . C22 . C23 . 113.86(12) yes
P2 . C22 . C24 . 114.34(13) yes
C23 . C22 . C24 . 110.69(15) yes
P2 . C22 . H221 . 103.1 no
C23 . C22 . H221 . 106.9 no
C24 . C22 . H221 . 107.1 no
C22 . C23 . H231 . 111.7 no
C22 . C23 . H232 . 107.7 no
H231 . C23 . H232 . 108.6 no
C22 . C23 . H233 . 111.3 no
H231 . C23 . H233 . 109.0 no
H232 . C23 . H233 . 108.4 no
C22 . C24 . H241 . 110.7 no
C22 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 108.2 no
C22 . C24 . H243 . 110.6 no
H241 . C24 . H243 . 108.4 no
H242 . C24 . H243 . 109.3 no
P2 . C25 . C26 . 109.57(12) yes
P2 . C25 . C27 . 112.37(13) yes
C26 . C25 . C27 . 109.70(16) yes
P2 . C25 . H251 . 106.5 no
C26 . C25 . H251 . 109.0 no
C27 . C25 . H251 . 109.6 no
C25 . C26 . H261 . 112.6 no
C25 . C26 . H262 . 110.5 no
H261 . C26 . H262 . 107.9 no
C25 . C26 . H263 . 108.4 no
H261 . C26 . H263 . 109.0 no
H262 . C26 . H263 . 108.4 no
C25 . C27 . H271 . 110.7 no
C25 . C27 . H272 . 110.8 no
H271 . C27 . H272 . 109.1 no
C25 . C27 . H273 . 108.1 no
H271 . C27 . H273 . 108.0 no
H272 . C27 . H273 . 109.9 no
C1 . C28 . C6 . 120.70(15) yes
C1 . C28 . H281 . 118.2 no
C6 . C28 . H281 . 121.1 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 27/02/14 at 16:33:09
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) H   (  43,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 27/02/14 at 16:33:09
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1037715'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             2014-09-12
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'bw_334_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   9.0138(7)
_cell_length_b                   18.8395(13)
_cell_length_c                   21.5085(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.540(4)
_cell_angle_gamma                90
_cell_volume                     3652.3(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'


_cell_formula_units_Z            4

# Given Formula = C31 H55 Cl1 Co1 N2 P3 Ti1 
# Dc =      1.26 Fooo =   1464.00 Mu =      8.99 M =    691.00
# Found Formula = C31 H55 Cl1 Co1 N2 P3 Ti1 
# Dc =      1.26 FOOO =   1464.00 Mu =      8.99 M =    691.00

_chemical_formula_sum            'C31 H55 Cl1 Co1 N2 P3 Ti1'
_chemical_formula_moiety         'C31 H55 Cl1 Co1 N2 P3 Ti1'
_chemical_compound_source        ?
_chemical_formula_weight         691.00


_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.190
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.310

_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.899

# Sheldrick geometric approximatio 0.82 0.84 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            10380
_reflns_number_total             10380
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10380 
# Theoretical number of reflections is about 21512 


_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         30.106
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        25.289
_diffrn_measured_fraction_theta_full 0.974


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   1.40
_oxford_diffrn_Wilson_scale      196.27

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.40
_refine_diff_density_max         0.76


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     0
_refine_ls_number_parameters     351
_oxford_refine_ls_R_factor_ref   0.0835
_refine_ls_wR_factor_ref         0.1820
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0020163
_refine_ls_shift/su_mean         0.0001160


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10380
_refine_ls_R_factor_all          0.0835
_refine_ls_wR_factor_all         0.1820

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7540
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.1454

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +22.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.25660(7) 0.53878(3) 0.75745(3) 0.0160 1.0000 Uani . . . . . .
Ti1 Ti 0.11613(8) 0.62219(4) 0.75004(4) 0.0173 1.0000 Uani . . . . . .
Cl1 Cl -0.12947(12) 0.58910(8) 0.75169(8) 0.0344 1.0000 Uani . . . . . .
P1 P 0.29124(14) 0.59755(6) 0.84704(6) 0.0174 1.0000 Uani . . . . . .
P2 P 0.29112(14) 0.58033(6) 0.66101(6) 0.0171 1.0000 Uani . . . . . .
P3 P 0.18307(17) 0.42536(6) 0.76135(6) 0.0267 1.0000 Uani . . . . . .
N1 N 0.1903(5) 0.6696(2) 0.82746(19) 0.0209 1.0000 Uani . . . . . .
N2 N 0.1818(5) 0.6520(2) 0.66629(19) 0.0201 1.0000 Uani . . . . . .
C1 C 0.1417(6) 0.7261(2) 0.8648(2) 0.0223 1.0000 Uani . . . . . .
C2 C 0.0058(6) 0.7581(3) 0.8491(3) 0.0256 1.0000 Uani . . . . . .
C3 C -0.0454(6) 0.8165(3) 0.8816(3) 0.0289 1.0000 Uani . . . . . .
C4 C -0.1951(7) 0.8487(3) 0.8639(4) 0.0440 1.0000 Uani . . . . . .
C5 C 0.0392(7) 0.8431(3) 0.9310(3) 0.0302 1.0000 Uani . . . . . .
C6 C 0.1745(7) 0.8121(3) 0.9486(2) 0.0271 1.0000 Uani . . . . . .
C7 C 0.2681(9) 0.8428(3) 1.0004(3) 0.0410 1.0000 Uani . . . . . .
C8 C 0.2235(7) 0.7532(2) 0.9156(2) 0.0252 1.0000 Uani . . . . . .
C9 C 0.2138(6) 0.5706(2) 0.9228(2) 0.0242 1.0000 Uani . . . . . .
C10 C 0.0463(6) 0.5593(3) 0.9161(3) 0.0304 1.0000 Uani . . . . . .
C11 C 0.2909(7) 0.5056(3) 0.9505(3) 0.0332 1.0000 Uani . . . . . .
C12 C 0.4864(6) 0.6172(3) 0.8709(2) 0.0217 1.0000 Uani . . . . . .
C13 C 0.5448(7) 0.6854(3) 0.8419(3) 0.0304 1.0000 Uani . . . . . .
C14 C 0.5802(6) 0.5528(3) 0.8534(3) 0.0326 1.0000 Uani . . . . . .
C15 C 0.1394(6) 0.7059(2) 0.6248(2) 0.0202 1.0000 Uani . . . . . .
C16 C -0.0003(6) 0.7374(3) 0.6311(2) 0.0244 1.0000 Uani . . . . . .
C17 C -0.0459(6) 0.7946(3) 0.5945(3) 0.0258 1.0000 Uani . . . . . .
C18 C -0.1959(7) 0.8280(3) 0.6027(3) 0.0379 1.0000 Uani . . . . . .
C19 C 0.0504(6) 0.8203(3) 0.5497(2) 0.0254 1.0000 Uani . . . . . .
C20 C 0.1891(6) 0.7900(2) 0.5414(2) 0.0249 1.0000 Uani . . . . . .
C21 C 0.2936(7) 0.8186(3) 0.4944(3) 0.0354 1.0000 Uani . . . . . .
C22 C 0.2322(6) 0.7328(2) 0.5789(2) 0.0228 1.0000 Uani . . . . . .
C23 C 0.4793(6) 0.6027(2) 0.6347(2) 0.0206 1.0000 Uani . . . . . .
C24 C 0.5479(6) 0.6637(3) 0.6718(3) 0.0298 1.0000 Uani . . . . . .
C25 C 0.5756(6) 0.5359(3) 0.6390(3) 0.0279 1.0000 Uani . . . . . .
C26 C 0.2152(6) 0.5259(2) 0.5950(2) 0.0219 1.0000 Uani . . . . . .
C27 C 0.2643(8) 0.5465(3) 0.5295(2) 0.0311 1.0000 Uani . . . . . .
C28 C 0.0455(6) 0.5247(3) 0.5976(3) 0.0316 1.0000 Uani . . . . . .
C29 C 0.080(2) 0.3832(8) 0.6963(7) 0.038(4) 0.50(3) Uiso . . P 1 1 .
C30 C 0.363(3) 0.3739(12) 0.7715(12) 0.060(6) 0.50(3) Uiso . . P 1 1 .
C31 C 0.081(2) 0.3891(7) 0.8259(7) 0.033(4) 0.50(3) Uiso . . P 1 1 .
C129 C 0.133(2) 0.3752(7) 0.6921(5) 0.028(3) 0.50(3) Uiso . . P 1 2 .
C130 C 0.329(2) 0.3685(10) 0.7824(9) 0.046(4) 0.50(3) Uiso . . P 1 2 .
C131 C 0.033(2) 0.3995(7) 0.8141(7) 0.034(3) 0.50(3) Uiso . . P 1 2 .
H21 H -0.0501 0.7395 0.8164 0.0351 1.0000 Uiso R . . . . .
H41 H -0.2005 0.8967 0.8781 0.0682 1.0000 Uiso R . . . . .
H42 H -0.2736 0.8219 0.8824 0.0682 1.0000 Uiso R . . . . .
H43 H -0.2068 0.8475 0.8195 0.0683 1.0000 Uiso R . . . . .
H51 H 0.0043 0.8823 0.9528 0.0380 1.0000 Uiso R . . . . .
H71 H 0.2093 0.8469 1.0369 0.0632 1.0000 Uiso R . . . . .
H72 H 0.3521 0.8127 1.0092 0.0631 1.0000 Uiso R . . . . .
H73 H 0.3031 0.8888 0.9888 0.0631 1.0000 Uiso R . . . . .
H81 H 0.3122 0.7313 0.9269 0.0331 1.0000 Uiso R . . . . .
H91 H 0.2298 0.6104 0.9513 0.0331 1.0000 Uiso R . . . . .
H101 H 0.0001 0.6024 0.9029 0.0481 1.0000 Uiso R . . . . .
H102 H 0.0074 0.5455 0.9556 0.0480 1.0000 Uiso R . . . . .
H103 H 0.0269 0.5228 0.8863 0.0478 1.0000 Uiso R . . . . .
H111 H 0.2824 0.4656 0.9227 0.0550 1.0000 Uiso R . . . . .
H112 H 0.2453 0.4942 0.9897 0.0551 1.0000 Uiso R . . . . .
H113 H 0.3942 0.5161 0.9578 0.0551 1.0000 Uiso R . . . . .
H121 H 0.4895 0.6220 0.9167 0.0293 1.0000 Uiso R . . . . .
H131 H 0.5092 0.7262 0.8644 0.0511 1.0000 Uiso R . . . . .
H132 H 0.6511 0.6858 0.8426 0.0510 1.0000 Uiso R . . . . .
H133 H 0.5108 0.6894 0.7991 0.0512 1.0000 Uiso R . . . . .
H141 H 0.5446 0.5106 0.8734 0.0525 1.0000 Uiso R . . . . .
H142 H 0.5755 0.5458 0.8092 0.0534 1.0000 Uiso R . . . . .
H143 H 0.6821 0.5600 0.8651 0.0531 1.0000 Uiso R . . . . .
H161 H -0.0643 0.7196 0.6608 0.0320 1.0000 Uiso R . . . . .
H181 H -0.2608 0.8151 0.5687 0.0602 1.0000 Uiso R . . . . .
H182 H -0.1866 0.8787 0.6037 0.0601 1.0000 Uiso R . . . . .
H183 H -0.2390 0.8121 0.6412 0.0602 1.0000 Uiso R . . . . .
H191 H 0.0224 0.8592 0.5257 0.0321 1.0000 Uiso R . . . . .
H211 H 0.3813 0.8375 0.5146 0.0560 1.0000 Uiso R . . . . .
H212 H 0.3231 0.7817 0.4668 0.0560 1.0000 Uiso R . . . . .
H213 H 0.2473 0.8555 0.4705 0.0559 1.0000 Uiso R . . . . .
H221 H 0.3266 0.7128 0.5736 0.0300 1.0000 Uiso R . . . . .
H231 H 0.4716 0.6172 0.5910 0.0270 1.0000 Uiso R . . . . .
H241 H 0.4843 0.7046 0.6697 0.0502 1.0000 Uiso R . . . . .
H242 H 0.6419 0.6757 0.6544 0.0502 1.0000 Uiso R . . . . .
H243 H 0.5624 0.6498 0.7144 0.0501 1.0000 Uiso R . . . . .
H251 H 0.5841 0.5203 0.6813 0.0459 1.0000 Uiso R . . . . .
H252 H 0.5326 0.4983 0.6148 0.0461 1.0000 Uiso R . . . . .
H253 H 0.6736 0.5460 0.6240 0.0461 1.0000 Uiso R . . . . .
H261 H 0.2491 0.4771 0.6022 0.0270 1.0000 Uiso R . . . . .
H271 H 0.2350 0.5946 0.5217 0.0500 1.0000 Uiso R . . . . .
H272 H 0.3711 0.5431 0.5266 0.0499 1.0000 Uiso R . . . . .
H273 H 0.2184 0.5156 0.4987 0.0498 1.0000 Uiso R . . . . .
H281 H 0.0089 0.4892 0.5689 0.0519 1.0000 Uiso R . . . . .
H282 H 0.0134 0.5133 0.6389 0.0520 1.0000 Uiso R . . . . .
H283 H 0.0063 0.5703 0.5855 0.0518 1.0000 Uiso R . . . . .
H291 H -0.0117 0.4075 0.6893 0.0658 0.50(3) Uiso R . P 1 1 .
H292 H 0.1395 0.3854 0.6593 0.0658 0.50(3) Uiso R . P 1 1 .
H293 H 0.0609 0.3344 0.7064 0.0660 0.50(3) Uiso R . P 1 1 .
H301 H 0.4264 0.3829 0.7367 0.0819 0.50(3) Uiso R . P 1 1 .
H302 H 0.4113 0.3886 0.8092 0.0820 0.50(3) Uiso R . P 1 1 .
H303 H 0.3411 0.3240 0.7738 0.0822 0.50(3) Uiso R . P 1 1 .
H311 H -0.0153 0.4107 0.8270 0.0530 0.50(3) Uiso R . P 1 1 .
H312 H 0.0713 0.3388 0.8204 0.0531 0.50(3) Uiso R . P 1 1 .
H313 H 0.1333 0.3985 0.8643 0.0530 0.50(3) Uiso R . P 1 1 .
H1291 H 0.2103 0.3796 0.6617 0.0419 0.50(3) Uiso R . P 1 2 .
H1292 H 0.1229 0.3261 0.7034 0.0419 0.50(3) Uiso R . P 1 2 .
H1293 H 0.0408 0.3925 0.6751 0.0419 0.50(3) Uiso R . P 1 2 .
H1301 H 0.2964 0.3202 0.7771 0.0700 0.50(3) Uiso R . P 1 2 .
H1302 H 0.3554 0.3764 0.8251 0.0699 0.50(3) Uiso R . P 1 2 .
H1303 H 0.4138 0.3773 0.7567 0.0700 0.50(3) Uiso R . P 1 2 .
H1311 H 0.0108 0.3500 0.8092 0.0511 0.50(3) Uiso R . P 1 2 .
H1312 H 0.0629 0.4085 0.8565 0.0510 0.50(3) Uiso R . P 1 2 .
H1313 H -0.0542 0.4267 0.8043 0.0509 0.50(3) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08674(3)

loop_
_oxford_twin_element_scale_factors
0.7168(15)
0.2832(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . Ti1 . 2.0234(9) yes
Co1 . P1 . 2.2417(13) yes
Co1 . P2 . 2.2415(13) yes
Co1 . P3 . 2.2390(13) yes
Ti1 . Cl1 . 2.3005(13) yes
Ti1 . P1 . 2.6453(15) yes
Ti1 . P2 . 2.6142(15) yes
Ti1 . N1 . 1.999(4) yes
Ti1 . N2 . 1.983(4) yes
P1 . N1 . 1.685(4) yes
P1 . C9 . 1.849(5) yes
P1 . C12 . 1.865(5) yes
P2 . N2 . 1.676(4) yes
P2 . C23 . 1.842(5) yes
P2 . C26 . 1.876(5) yes
P3 . C29 . 1.848(14) yes
P3 . C30 . 1.90(2) yes
P3 . C31 . 1.805(13) yes
P3 . C129 . 1.816(12) yes
P3 . C130 . 1.751(19) yes
P3 . C131 . 1.838(13) yes
N1 . C1 . 1.405(6) yes
N2 . C15 . 1.401(6) yes
C1 . C2 . 1.404(7) yes
C1 . C8 . 1.409(7) yes
C2 . C3 . 1.386(7) yes
C2 . H21 . 0.929 no
C3 . C4 . 1.524(8) yes
C3 . C5 . 1.395(8) yes
C4 . H41 . 0.955 no
C4 . H42 . 0.959 no
C4 . H43 . 0.961 no
C5 . C6 . 1.400(8) yes
C5 . H51 . 0.931 no
C6 . C7 . 1.507(8) yes
C6 . C8 . 1.392(7) yes
C7 . H71 . 0.955 no
C7 . H72 . 0.963 no
C7 . H73 . 0.955 no
C8 . H81 . 0.929 no
C9 . C10 . 1.530(8) yes
C9 . C11 . 1.526(7) yes
C9 . H91 . 0.978 no
C10 . H101 . 0.955 no
C10 . H102 . 0.957 no
C10 . H103 . 0.955 no
C11 . H111 . 0.963 no
C11 . H112 . 0.966 no
C11 . H113 . 0.964 no
C12 . C13 . 1.525(7) yes
C12 . C14 . 1.527(7) yes
C12 . H121 . 0.989 no
C13 . H131 . 0.964 no
C13 . H132 . 0.957 no
C13 . H133 . 0.970 no
C14 . H141 . 0.961 no
C14 . H142 . 0.959 no
C14 . H143 . 0.960 no
C15 . C16 . 1.400(7) yes
C15 . C22 . 1.396(7) yes
C16 . C17 . 1.395(7) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.503(8) yes
C17 . C19 . 1.389(8) yes
C18 . H181 . 0.964 no
C18 . H182 . 0.959 no
C18 . H183 . 0.965 no
C19 . C20 . 1.388(8) yes
C19 . H191 . 0.930 no
C20 . C21 . 1.490(7) yes
C20 . C22 . 1.397(6) yes
C21 . H211 . 0.966 no
C21 . H212 . 0.954 no
C21 . H213 . 0.960 no
C22 . H221 . 0.939 no
C23 . C24 . 1.526(7) yes
C23 . C25 . 1.533(7) yes
C23 . H231 . 0.980 no
C24 . H241 . 0.960 no
C24 . H242 . 0.957 no
C24 . H243 . 0.962 no
C25 . H251 . 0.957 no
C25 . H252 . 0.959 no
C25 . H253 . 0.963 no
C26 . C27 . 1.529(7) yes
C26 . C28 . 1.531(8) yes
C26 . H261 . 0.981 no
C27 . H271 . 0.959 no
C27 . H272 . 0.967 no
C27 . H273 . 0.971 no
C28 . H281 . 0.966 no
C28 . H282 . 0.961 no
C28 . H283 . 0.965 no
C29 . H291 . 0.959 no
C29 . H292 . 0.963 no
C29 . H293 . 0.963 no
C30 . H301 . 0.963 no
C30 . H302 . 0.958 no
C30 . H303 . 0.960 no
C31 . H311 . 0.962 no
C31 . H312 . 0.960 no
C31 . H313 . 0.962 no
C129 . H1291 . 0.963 no
C129 . H1292 . 0.960 no
C129 . H1293 . 0.964 no
C130 . H1301 . 0.962 no
C130 . H1302 . 0.958 no
C130 . H1303 . 0.962 no
C131 . H1311 . 0.961 no
C131 . H1312 . 0.962 no
C131 . H1313 . 0.961 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 . Co1 . P1 . 76.47(4) yes
Ti1 . Co1 . P2 . 75.41(4) yes
P1 . Co1 . P2 . 127.13(5) yes
Ti1 . Co1 . P3 . 123.98(5) yes
P1 . Co1 . P3 . 118.55(5) yes
P2 . Co1 . P3 . 114.31(5) yes
Co1 . Ti1 . Cl1 . 112.94(5) yes
Co1 . Ti1 . P1 . 55.48(4) yes
Cl1 . Ti1 . P1 . 120.49(6) yes
Co1 . Ti1 . P2 . 56.08(4) yes
Cl1 . Ti1 . P2 . 121.12(6) yes
P1 . Ti1 . P2 . 99.50(4) yes
Co1 . Ti1 . N1 . 94.43(12) yes
Cl1 . Ti1 . N1 . 114.99(14) yes
P1 . Ti1 . N1 . 39.56(11) yes
P2 . Ti1 . N1 . 123.07(13) yes
Co1 . Ti1 . N2 . 95.72(12) yes
Cl1 . Ti1 . N2 . 112.73(13) yes
P1 . Ti1 . N2 . 125.82(13) yes
P2 . Ti1 . N2 . 39.88(12) yes
N1 . Ti1 . N2 . 122.00(16) yes
Ti1 . P1 . Co1 . 48.05(3) yes
Ti1 . P1 . N1 . 49.06(14) yes
Co1 . P1 . N1 . 96.45(15) yes
Ti1 . P1 . C9 . 121.04(18) yes
Co1 . P1 . C9 . 124.79(17) yes
N1 . P1 . C9 . 103.5(2) yes
Ti1 . P1 . C12 . 137.44(17) yes
Co1 . P1 . C12 . 117.24(16) yes
N1 . P1 . C12 . 114.5(2) yes
C9 . P1 . C12 . 100.1(2) yes
Ti1 . P2 . Co1 . 48.51(3) yes
Ti1 . P2 . N2 . 49.32(14) yes
Co1 . P2 . N2 . 97.58(15) yes
Ti1 . P2 . C23 . 136.02(16) yes
Co1 . P2 . C23 . 120.05(17) yes
N2 . P2 . C23 . 112.3(2) yes
Ti1 . P2 . C26 . 120.09(16) yes
Co1 . P2 . C26 . 117.20(15) yes
N2 . P2 . C26 . 106.3(2) yes
C23 . P2 . C26 . 102.9(2) yes
Co1 . P3 . C29 . 121.8(5) yes
Co1 . P3 . C30 . 103.9(8) yes
C29 . P3 . C30 . 106.7(10) yes
Co1 . P3 . C31 . 122.9(4) yes
C29 . P3 . C31 . 99.5(6) yes
C30 . P3 . C31 . 99.0(8) yes
Co1 . P3 . C129 . 122.5(4) yes
Co1 . P3 . C130 . 111.8(7) yes
C129 . P3 . C130 . 94.2(8) yes
Co1 . P3 . C131 . 119.7(4) yes
C129 . P3 . C131 . 101.0(6) yes
C130 . P3 . C131 . 103.5(8) yes
P1 . N1 . Ti1 . 91.39(18) yes
P1 . N1 . C1 . 129.6(4) yes
Ti1 . N1 . C1 . 135.3(3) yes
P2 . N2 . Ti1 . 90.80(18) yes
P2 . N2 . C15 . 134.2(3) yes
Ti1 . N2 . C15 . 134.5(3) yes
N1 . C1 . C2 . 117.6(5) yes
N1 . C1 . C8 . 123.6(5) yes
C2 . C1 . C8 . 118.7(5) yes
C1 . C2 . C3 . 120.9(5) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . C4 . 119.2(5) yes
C2 . C3 . C5 . 119.2(5) yes
C4 . C3 . C5 . 121.6(5) yes
C3 . C4 . H41 . 110.2 no
C3 . C4 . H42 . 110.0 no
H41 . C4 . H42 . 108.9 no
C3 . C4 . H43 . 109.2 no
H41 . C4 . H43 . 109.7 no
H42 . C4 . H43 . 109.0 no
C3 . C5 . C6 . 121.7(5) yes
C3 . C5 . H51 . 118.8 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 121.3(5) yes
C5 . C6 . C8 . 118.3(5) yes
C7 . C6 . C8 . 120.3(5) yes
C6 . C7 . H71 . 109.1 no
C6 . C7 . H72 . 110.6 no
H71 . C7 . H72 . 109.0 no
C6 . C7 . H73 . 109.8 no
H71 . C7 . H73 . 109.3 no
H72 . C7 . H73 . 109.0 no
C1 . C8 . C6 . 121.2(5) yes
C1 . C8 . H81 . 119.0 no
C6 . C8 . H81 . 119.8 no
P1 . C9 . C10 . 109.7(4) yes
P1 . C9 . C11 . 113.0(4) yes
C10 . C9 . C11 . 111.7(4) yes
P1 . C9 . H91 . 106.6 no
C10 . C9 . H91 . 107.7 no
C11 . C9 . H91 . 107.8 no
C9 . C10 . H101 . 109.6 no
C9 . C10 . H102 . 108.9 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.6 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 110.5 no
C9 . C11 . H112 . 108.9 no
H111 . C11 . H112 . 109.7 no
C9 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 109.4 no
H112 . C11 . H113 . 108.8 no
P1 . C12 . C13 . 112.5(4) yes
P1 . C12 . C14 . 107.3(3) yes
C13 . C12 . C14 . 112.0(4) yes
P1 . C12 . H121 . 108.1 no
C13 . C12 . H121 . 108.9 no
C14 . C12 . H121 . 107.9 no
C12 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 110.4 no
H131 . C13 . H132 . 108.9 no
C12 . C13 . H133 . 110.3 no
H131 . C13 . H133 . 108.0 no
H132 . C13 . H133 . 108.7 no
C12 . C14 . H141 . 111.0 no
C12 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 108.5 no
C12 . C14 . H143 . 110.7 no
H141 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 108.3 no
N2 . C15 . C16 . 119.1(4) yes
N2 . C15 . C22 . 123.5(5) yes
C16 . C15 . C22 . 117.3(4) yes
C15 . C16 . C17 . 122.3(5) yes
C15 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 119.1 no
C16 . C17 . C18 . 121.2(5) yes
C16 . C17 . C19 . 118.5(5) yes
C18 . C17 . C19 . 120.3(5) yes
C17 . C18 . H181 . 110.2 no
C17 . C18 . H182 . 109.9 no
H181 . C18 . H182 . 108.6 no
C17 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.1 no
H182 . C18 . H183 . 109.0 no
C17 . C19 . C20 . 121.0(4) yes
C17 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 119.5 no
C19 . C20 . C21 . 121.0(5) yes
C19 . C20 . C22 . 119.3(5) yes
C21 . C20 . C22 . 119.7(5) yes
C20 . C21 . H211 . 110.5 no
C20 . C21 . H212 . 109.9 no
H211 . C21 . H212 . 108.5 no
C20 . C21 . H213 . 110.6 no
H211 . C21 . H213 . 108.8 no
H212 . C21 . H213 . 108.5 no
C20 . C22 . C15 . 121.5(5) yes
C20 . C22 . H221 . 119.2 no
C15 . C22 . H221 . 119.3 no
P2 . C23 . C24 . 112.4(4) yes
P2 . C23 . C25 . 108.4(3) yes
C24 . C23 . C25 . 111.1(4) yes
P2 . C23 . H231 . 107.6 no
C24 . C23 . H231 . 108.4 no
C25 . C23 . H231 . 108.8 no
C23 . C24 . H241 . 109.9 no
C23 . C24 . H242 . 109.3 no
H241 . C24 . H242 . 108.8 no
C23 . C24 . H243 . 110.2 no
H241 . C24 . H243 . 109.8 no
H242 . C24 . H243 . 108.8 no
C23 . C25 . H251 . 110.5 no
C23 . C25 . H252 . 110.4 no
H251 . C25 . H252 . 108.6 no
C23 . C25 . H253 . 109.7 no
H251 . C25 . H253 . 108.3 no
H252 . C25 . H253 . 109.4 no
P2 . C26 . C27 . 116.9(3) yes
P2 . C26 . C28 . 109.7(4) yes
C27 . C26 . C28 . 109.6(5) yes
P2 . C26 . H261 . 106.4 no
C27 . C26 . H261 . 106.9 no
C28 . C26 . H261 . 106.9 no
C26 . C27 . H271 . 108.7 no
C26 . C27 . H272 . 109.9 no
H271 . C27 . H272 . 108.9 no
C26 . C27 . H273 . 110.5 no
H271 . C27 . H273 . 109.4 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H281 . 108.8 no
C26 . C28 . H282 . 110.3 no
H281 . C28 . H282 . 109.4 no
C26 . C28 . H283 . 109.9 no
H281 . C28 . H283 . 108.8 no
H282 . C28 . H283 . 109.5 no
P3 . C29 . H291 . 110.0 no
P3 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 109.5 no
P3 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.3 no
H292 . C29 . H293 . 109.3 no
P3 . C30 . H301 . 109.5 no
P3 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.6 no
P3 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 109.6 no
H302 . C30 . H303 . 109.3 no
P3 . C31 . H311 . 109.1 no
P3 . C31 . H312 . 109.0 no
H311 . C31 . H312 . 109.6 no
P3 . C31 . H313 . 110.1 no
H311 . C31 . H313 . 109.6 no
H312 . C31 . H313 . 109.4 no
P3 . C129 . H1291 . 109.8 no
P3 . C129 . H1292 . 108.5 no
H1291 . C129 . H1292 . 109.1 no
P3 . C129 . H1293 . 110.0 no
H1291 . C129 . H1293 . 109.8 no
H1292 . C129 . H1293 . 109.6 no
P3 . C130 . H1301 . 108.7 no
P3 . C130 . H1302 . 109.4 no
H1301 . C130 . H1302 . 109.4 no
P3 . C130 . H1303 . 110.2 no
H1301 . C130 . H1303 . 109.7 no
H1302 . C130 . H1303 . 109.3 no
P3 . C131 . H1311 . 110.1 no
P3 . C131 . H1312 . 109.8 no
H1311 . C131 . H1312 . 109.4 no
P3 . C131 . H1313 . 109.2 no
H1311 . C131 . H1313 . 108.8 no
H1312 . C131 . H1313 . 109.5 no


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1037716'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             2014-09-09
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'bw_374_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.5912(5)
_cell_length_b                   13.4571(5)
_cell_length_c                   13.5956(5)
_cell_angle_alpha                110.6819(17)
_cell_angle_beta                 94.623(2)
_cell_angle_gamma                117.1503(16)
_cell_volume                     1835.07(7)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            1

# Given Formula = C68 H104 Co2 I2 N4 O2 P4 Ti2 
# Dc =      1.45 Fooo =    820.00 Mu =     16.26 M =    1600.96
# Found Formula = C68 H104 Co2 I2 N4 O2 P4 Ti2 
# Dc =      1.45 FOOO =    820.00 Mu =     16.26 M =    1600.96
_chemical_formula_sum            'C68 H104 Co2 I2 N4 O2 P4 Ti2'
_chemical_formula_moiety         'C68 H104 Co2 I2 N4 O2 P4 Ti2'
_chemical_compound_source        ?
_chemical_formula_weight         1600.96


_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.626

# Sheldrick geometric approximatio 0.72 0.75 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            41967
_reflns_number_total             10702
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10702 
# Theoretical number of reflections is about 21468 


_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         30.030
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.030
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.21
_refine_diff_density_max         1.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     24
_refine_ls_number_parameters     374
_oxford_refine_ls_R_factor_ref   0.0420
_refine_ls_wR_factor_ref         0.0890
_refine_ls_goodness_of_fit_ref   0.9919
_refine_ls_shift/su_max          0.0098159
_refine_ls_shift/su_mean         0.0005645


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10702
_refine_ls_R_factor_all          0.0420
_refine_ls_wR_factor_all         0.0890

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8716
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0833

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
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 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12167(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_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
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_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



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
