# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_3a
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 Li N2 O P2'
_chemical_formula_sum            'C35 H43 Li N2 O P2'
_chemical_formula_weight         576.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1903(7)
_cell_length_b                   12.0750(8)
_cell_length_c                   13.1287(9)
_cell_angle_alpha                90.298(2)
_cell_angle_beta                 105.468(2)
_cell_angle_gamma                107.231(2)
_cell_volume                     1626.15(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    115
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.9428.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.817
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7082
_reflns_number_total             9351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C1(H1)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.d Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
2.e Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
2.f Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28878(16) 0.19232(15) 0.35311(13) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.3162 0.1738 0.4262 0.019 Uiso 1 1 d R . . . .
C2 C 0.06142(19) 0.39403(17) 0.21543(17) 0.0265(4) Uani 1 1 d . . . . .
H2 H -0.0044 0.3248 0.1733 0.032 Uiso 1 1 calc R . . . .
C3 C -0.0020(4) 0.4489(3) 0.2784(3) 0.0656(10) Uani 1 1 d . . . . .
H3A H -0.0337 0.3955 0.3262 0.098 Uiso 1 1 calc R . . . .
H3B H -0.0735 0.4679 0.2314 0.098 Uiso 1 1 calc R . . . .
H3C H 0.0603 0.5186 0.3183 0.098 Uiso 1 1 calc R . . . .
C4 C 0.1126(3) 0.4788(3) 0.1389(2) 0.0572(8) Uani 1 1 d . . . . .
H4A H 0.0430 0.5042 0.0966 0.086 Uiso 1 1 calc GR . . . .
H4B H 0.1453 0.4403 0.0934 0.086 Uiso 1 1 calc GR . . . .
H4C H 0.1814 0.5450 0.1788 0.086 Uiso 1 1 calc GR . . . .
C5 C 0.4114(2) 0.26805(17) 0.08604(14) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.3856 0.1867 0.0574 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3329(3) 0.3317(2) 0.00821(18) 0.0408(6) Uani 1 1 d . . . . .
H6A H 0.3496 0.3270 -0.0595 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.3582 0.4119 0.0348 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.2417 0.2961 0.0003 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.5569(2) 0.3226(2) 0.09997(19) 0.0363(5) Uani 1 1 d . . . . .
H7A H 0.6043 0.2789 0.1459 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.5843 0.4015 0.1307 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.5739 0.3218 0.0321 0.054 Uiso 1 1 calc GR . . . .
C8 C -0.00184(16) 0.13554(14) 0.26101(13) 0.0160(3) Uani 1 1 d . . . . .
C9 C -0.01251(18) 0.07912(17) 0.16443(14) 0.0214(4) Uani 1 1 d . . . . .
H9 H 0.0606 0.0921 0.1397 0.026 Uiso 1 1 calc R . . . .
C10 C -0.1313(2) 0.00374(18) 0.10497(15) 0.0264(4) Uani 1 1 d . . . . .
H10 H -0.1373 -0.0342 0.0411 0.032 Uiso 1 1 calc R . . . .
C11 C -0.24121(18) -0.01511(18) 0.14065(15) 0.0255(4) Uani 1 1 d . . . . .
H11 H -0.3204 -0.0666 0.1013 0.031 Uiso 1 1 calc R . . . .
C12 C -0.23282(18) 0.04265(17) 0.23451(15) 0.0229(4) Uani 1 1 d . . . . .
H12 H -0.3068 0.0311 0.2577 0.028 Uiso 1 1 calc R . . . .
C13 C -0.11385(17) 0.11807(16) 0.29447(14) 0.0195(3) Uani 1 1 d . . . . .
H13 H -0.1090 0.1572 0.3574 0.023 Uiso 1 1 calc R . . . .
C14 C 0.13926(16) 0.25051(15) 0.46862(13) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.10655(16) 0.15344(15) 0.52477(14) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.0897 0.0794 0.4929 0.021 Uiso 1 1 calc R . . . .
C16 C 0.09895(17) 0.16656(17) 0.62808(14) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.0758 0.1013 0.6645 0.025 Uiso 1 1 calc R . . . .
C17 C 0.12590(18) 0.27710(18) 0.67670(15) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.1205 0.2860 0.7456 0.028 Uiso 1 1 calc R . . . .
C18 C 0.16090(19) 0.37429(17) 0.62228(15) 0.0248(4) Uani 1 1 d . . . . .
H18 H 0.1803 0.4484 0.6552 0.030 Uiso 1 1 calc R . . . .
C19 C 0.16702(18) 0.36107(16) 0.51860(15) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.1898 0.4265 0.4823 0.025 Uiso 1 1 calc R . . . .
C20 C 0.32680(17) 0.02747(15) 0.20277(14) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.40067(19) -0.00150(16) 0.14175(14) 0.0220(4) Uani 1 1 d . . . . .
H21 H 0.4777 0.0529 0.1381 0.026 Uiso 1 1 calc R . . . .
C22 C 0.3595(2) -0.11108(18) 0.08668(16) 0.0281(4) Uani 1 1 d . . . . .
H22 H 0.4082 -0.1290 0.0454 0.034 Uiso 1 1 calc R . . . .
C23 C 0.2468(2) -0.19315(18) 0.09314(18) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.2190 -0.2659 0.0554 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1749(2) -0.16745(17) 0.15594(18) 0.0322(5) Uani 1 1 d . . . . .
H24 H 0.0999 -0.2235 0.1616 0.039 Uiso 1 1 calc R . . . .
C25 C 0.21493(19) -0.05742(16) 0.21069(16) 0.0243(4) Uani 1 1 d . . . . .
H25 H 0.1665 -0.0407 0.2528 0.029 Uiso 1 1 calc R . . . .
C26 C 0.53630(16) 0.18338(15) 0.35783(13) 0.0159(3) Uani 1 1 d . . . . .
C27 C 0.56284(17) 0.08704(16) 0.40587(14) 0.0192(3) Uani 1 1 d . . . . .
H27 H 0.5004 0.0141 0.3882 0.023 Uiso 1 1 calc R . . . .
C28 C 0.68247(19) 0.09959(17) 0.48030(15) 0.0236(4) Uani 1 1 d . . . . .
H28 H 0.6991 0.0353 0.5126 0.028 Uiso 1 1 calc R . . . .
C29 C 0.77661(19) 0.20827(18) 0.50599(15) 0.0251(4) Uani 1 1 d . . . . .
H29 H 0.8562 0.2168 0.5557 0.030 Uiso 1 1 calc R . . . .
C30 C 0.75176(18) 0.30399(17) 0.45744(16) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.8153 0.3764 0.4739 0.029 Uiso 1 1 calc R . . . .
C31 C 0.63205(17) 0.29194(16) 0.38417(14) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.6157 0.3567 0.3525 0.024 Uiso 1 1 calc R . . . .
C32 C 0.5079(2) 0.63171(18) 0.23623(16) 0.0278(4) Uani 1 1 d . . . . .
H32A H 0.4406 0.6241 0.1699 0.033 Uiso 1 1 calc R . . . .
H32B H 0.5836 0.6200 0.2209 0.033 Uiso 1 1 calc R . . . .
C33 C 0.54321(19) 0.75032(17) 0.29468(17) 0.0267(4) Uani 1 1 d . . . . .
H33A H 0.5303 0.8084 0.2458 0.032 Uiso 1 1 calc R . . . .
H33B H 0.6329 0.7750 0.3386 0.032 Uiso 1 1 calc R . . . .
C34 C 0.4485(2) 0.72913(17) 0.36185(16) 0.0259(4) Uani 1 1 d . . . . .
H34A H 0.4801 0.7863 0.4228 0.031 Uiso 1 1 calc R . . . .
H34B H 0.3629 0.7301 0.3207 0.031 Uiso 1 1 calc R . . . .
C35 C 0.4462(2) 0.60903(17) 0.39495(16) 0.0293(4) Uani 1 1 d . . . . .
H35A H 0.5170 0.6138 0.4581 0.035 Uiso 1 1 calc R . . . .
H35B H 0.3643 0.5692 0.4095 0.035 Uiso 1 1 calc R . . . .
N1 N 0.37858(15) 0.27104(13) 0.18640(12) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.17083(14) 0.35885(13) 0.27891(12) 0.0176(3) Uani 1 1 d . . . . .
Li Li 0.3427(3) 0.3950(3) 0.2576(3) 0.0221(6) Uani 1 1 d . . . . .
P1 P 0.37666(4) 0.17482(4) 0.26833(3) 0.01440(10) Uani 1 1 d . . . . .
P2 P 0.15410(4) 0.24010(4) 0.33351(3) 0.01420(10) Uani 1 1 d . . . . .
O O 0.46117(14) 0.54843(12) 0.30580(11) 0.0276(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9753 . ?
C1 Li 2.736(4) . ?
C1 P1 1.7190(17) . ?
C1 P2 1.7263(17) . ?
C2 H2 0.9800 . ?
C2 C3 1.487(3) . ?
C2 C4 1.535(3) . ?
C2 N2 1.463(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.528(3) . ?
C5 C7 1.524(3) . ?
C5 N1 1.462(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.396(2) . ?
C8 C13 1.395(2) . ?
C8 P2 1.8279(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(2) . ?
C14 C19 1.395(2) . ?
C14 P2 1.8323(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(2) . ?
C20 C25 1.392(3) . ?
C20 P1 1.8324(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(2) . ?
C26 C31 1.397(2) . ?
C26 P1 1.8310(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.512(3) . ?
C32 O 1.439(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.511(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 O 1.450(2) . ?
N1 Li 1.954(3) . ?
N1 P1 1.5868(15) . ?
N2 Li 1.939(3) . ?
N2 P2 1.5900(15) . ?
Li P1 2.794(3) . ?
Li P2 2.783(3) . ?
Li O 1.917(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li C1 H1 132.8 . . ?
P1 C1 H1 118.3 . . ?
P1 C1 Li 73.74(9) . . ?
P1 C1 P2 131.25(10) . . ?
P2 C1 H1 110.4 . . ?
P2 C1 Li 73.27(9) . . ?
C3 C2 H2 108.3 . . ?
C3 C2 C4 109.8(2) . . ?
C4 C2 H2 108.3 . . ?
N2 C2 H2 108.3 . . ?
N2 C2 C3 114.53(19) . . ?
N2 C2 C4 107.54(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5 108.6 . . ?
C7 C5 H5 108.6 . . ?
C7 C5 C6 110.63(18) . . ?
N1 C5 H5 108.6 . . ?
N1 C5 C6 108.24(16) . . ?
N1 C5 C7 112.09(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 119.24(13) . . ?
C13 C8 C9 118.65(16) . . ?
C13 C8 P2 121.85(13) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.54(17) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.11(17) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.94(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.12(17) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.59(16) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P2 122.99(13) . . ?
C19 C14 C15 118.86(16) . . ?
C19 C14 P2 118.10(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.60(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.97(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.88(17) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.13(17) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.55(17) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 120.12(14) . . ?
C25 C20 C21 118.51(17) . . ?
C25 C20 P1 121.36(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.51(19) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.06(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.59(19) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P1 122.41(13) . . ?
C31 C26 C27 118.95(16) . . ?
C31 C26 P1 118.50(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.44(17) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.94(18) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.96(18) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.19(18) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.51(17) . . ?
C30 C31 H31 119.7 . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
O C32 H32A 110.5 . . ?
O C32 H32B 110.5 . . ?
O C32 C33 105.96(15) . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C32 C33 C34 102.29(15) . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C33 C34 H34A 111.5 . . ?
C33 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 C33 101.58(16) . . ?
C35 C34 H34A 111.5 . . ?
C35 C34 H34B 111.5 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O C35 C34 105.35(16) . . ?
O C35 H35A 110.7 . . ?
O C35 H35B 110.7 . . ?
C5 N1 Li 129.65(15) . . ?
C5 N1 P1 126.42(12) . . ?
P1 N1 Li 103.73(12) . . ?
C2 N2 Li 126.33(16) . . ?
C2 N2 P2 123.65(13) . . ?
P2 N2 Li 103.71(12) . . ?
C1 Li P1 36.20(5) . . ?
C1 Li P2 36.44(5) . . ?
N1 Li C1 68.19(11) . . ?
N1 Li P1 33.48(7) . . ?
N1 Li P2 93.45(12) . . ?
N2 Li C1 70.14(11) . . ?
N2 Li N1 116.51(17) . . ?
N2 Li P1 100.08(13) . . ?
N2 Li P2 33.71(7) . . ?
P2 Li P1 68.48(7) . . ?
O Li C1 133.24(17) . . ?
O Li N1 125.74(18) . . ?
O Li N2 117.75(17) . . ?
O Li P1 132.27(16) . . ?
O Li P2 134.48(15) . . ?
C1 P1 C20 114.73(8) . . ?
C1 P1 C26 103.46(8) . . ?
C1 P1 Li 70.06(9) . . ?
C20 P1 Li 146.22(9) . . ?
C26 P1 C20 100.94(8) . . ?
C26 P1 Li 110.55(9) . . ?
N1 P1 C1 109.93(8) . . ?
N1 P1 C20 112.44(8) . . ?
N1 P1 C26 114.87(8) . . ?
N1 P1 Li 42.78(9) . . ?
C1 P2 C8 115.93(8) . . ?
C1 P2 C14 101.81(8) . . ?
C1 P2 Li 70.29(9) . . ?
C8 P2 C14 103.09(8) . . ?
C8 P2 Li 129.91(9) . . ?
C14 P2 Li 125.05(9) . . ?
N2 P2 C1 112.87(8) . . ?
N2 P2 C8 108.60(8) . . ?
N2 P2 C14 114.15(8) . . ?
N2 P2 Li 42.58(9) . . ?
C32 O C35 109.33(15) . . ?
C32 O Li 123.83(15) . . ?
C35 O Li 117.41(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 P2 C1 154.13(15) . . . . ?
C2 N2 P2 C8 24.14(17) . . . . ?
C2 N2 P2 C14 -90.24(16) . . . . ?
C2 N2 P2 Li 153.5(2) . . . . ?
C3 C2 N2 Li -130.1(2) . . . . ?
C3 C2 N2 P2 82.4(3) . . . . ?
C4 C2 N2 Li -7.8(3) . . . . ?
C4 C2 N2 P2 -155.24(18) . . . . ?
C5 N1 P1 C1 -162.50(15) . . . . ?
C5 N1 P1 C20 -33.36(18) . . . . ?
C5 N1 P1 C26 81.34(17) . . . . ?
C5 N1 P1 Li 175.3(2) . . . . ?
C6 C5 N1 Li -37.2(3) . . . . ?
C6 C5 N1 P1 148.74(17) . . . . ?
C7 C5 N1 Li 85.1(2) . . . . ?
C7 C5 N1 P1 -89.0(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C8 C13 C12 2.3(3) . . . . ?
C9 C8 P2 C1 -50.59(17) . . . . ?
C9 C8 P2 C14 -160.88(14) . . . . ?
C9 C8 P2 N2 77.69(16) . . . . ?
C9 C8 P2 Li 34.69(19) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C13 C8 C9 C10 -2.4(3) . . . . ?
C13 C8 P2 C1 135.29(15) . . . . ?
C13 C8 P2 C14 25.00(16) . . . . ?
C13 C8 P2 N2 -96.43(16) . . . . ?
C13 C8 P2 Li -139.43(15) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C14 P2 C1 -66.91(15) . . . . ?
C15 C14 P2 C8 53.58(16) . . . . ?
C15 C14 P2 N2 171.17(13) . . . . ?
C15 C14 P2 Li -141.00(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C19 C14 P2 C1 110.52(14) . . . . ?
C19 C14 P2 C8 -129.00(14) . . . . ?
C19 C14 P2 N2 -11.40(17) . . . . ?
C19 C14 P2 Li 36.43(18) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 C24 -2.3(3) . . . . ?
C21 C20 P1 C1 -172.36(14) . . . . ?
C21 C20 P1 C26 -61.86(16) . . . . ?
C21 C20 P1 N1 61.04(17) . . . . ?
C21 C20 P1 Li 96.9(2) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C25 C20 C21 C22 2.8(3) . . . . ?
C25 C20 P1 C1 8.57(18) . . . . ?
C25 C20 P1 C26 119.07(16) . . . . ?
C25 C20 P1 N1 -118.03(16) . . . . ?
C25 C20 P1 Li -82.2(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
C27 C26 P1 C1 84.47(15) . . . . ?
C27 C26 P1 C20 -34.50(16) . . . . ?
C27 C26 P1 N1 -155.71(14) . . . . ?
C27 C26 P1 Li 157.93(14) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C31 C26 C27 C28 1.0(3) . . . . ?
C31 C26 P1 C1 -91.27(14) . . . . ?
C31 C26 P1 C20 149.76(14) . . . . ?
C31 C26 P1 N1 28.55(16) . . . . ?
C31 C26 P1 Li -17.81(16) . . . . ?
C32 C33 C34 C35 38.64(19) . . . . ?
C33 C32 O C35 9.1(2) . . . . ?
C33 C32 O Li 154.46(17) . . . . ?
C33 C34 C35 O -34.0(2) . . . . ?
C34 C35 O C32 15.9(2) . . . . ?
C34 C35 O Li -131.95(18) . . . . ?
Li C1 P1 C20 -143.74(10) . . . . ?
Li C1 P1 C26 107.28(9) . . . . ?
Li C1 P1 N1 -15.86(10) . . . . ?
Li C1 P2 C8 125.71(10) . . . . ?
Li C1 P2 C14 -123.25(9) . . . . ?
Li C1 P2 N2 -0.45(10) . . . . ?
Li N1 P1 C1 22.23(14) . . . . ?
Li N1 P1 C20 151.36(12) . . . . ?
Li N1 P1 C26 -93.94(13) . . . . ?
Li N2 P2 C1 0.63(14) . . . . ?
Li N2 P2 C8 -129.37(13) . . . . ?
Li N2 P2 C14 116.25(13) . . . . ?
P1 C1 P2 C8 76.44(15) . . . . ?
P1 C1 P2 C14 -172.52(13) . . . . ?
P1 C1 P2 N2 -49.72(16) . . . . ?
P1 C1 P2 Li -49.26(13) . . . . ?
P1 C20 C21 C22 -176.26(14) . . . . ?
P1 C20 C25 C24 176.79(15) . . . . ?
P1 C26 C27 C28 -174.71(14) . . . . ?
P1 C26 C31 C30 175.63(14) . . . . ?
P2 C1 P1 C20 -94.64(14) . . . . ?
P2 C1 P1 C26 156.38(13) . . . . ?
P2 C1 P1 N1 33.24(16) . . . . ?
P2 C1 P1 Li 49.10(13) . . . . ?
P2 C8 C9 C10 -176.71(15) . . . . ?
P2 C8 C13 C12 176.42(14) . . . . ?
P2 C14 C15 C16 178.81(13) . . . . ?
P2 C14 C19 C18 -178.19(14) . . . . ?
O C32 C33 C34 -30.1(2) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 987356'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3c

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H47 Li N2 O P2'
_chemical_formula_sum            'C37 H47 Li N2 O P2'
_chemical_formula_weight         604.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7879(3)
_cell_length_b                   11.0506(3)
_cell_length_c                   15.9326(5)
_cell_angle_alpha                90.684(2)
_cell_angle_beta                 94.916(2)
_cell_angle_gamma                113.273(2)
_cell_volume                     1736.23(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    115
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12733
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7224
_reflns_number_total             7798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.0366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H37C)=Sof(H37D)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H37A)=Sof(H37B)=
 Sof(H34A)=Sof(H34B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D), C34(H34A,
 H34B), C34(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D)
3.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46047(13) 0.22486(13) 0.31297(8) 0.0188(2) Uani 1 1 d . . . . .
H1 H 0.4378 0.2019 0.3673 0.023 Uiso 1 1 calc R . . . .
C2 C 0.81799(14) 0.51263(15) 0.24178(10) 0.0285(3) Uani 1 1 d . . . . .
C3 C 0.79039(19) 0.5196(2) 0.14661(13) 0.0587(7) Uani 1 1 d . . . . .
H3A H 0.7195 0.5509 0.1355 0.088 Uiso 1 1 calc R . . . .
H3B H 0.7629 0.4334 0.1200 0.088 Uiso 1 1 calc R . . . .
H3C H 0.8714 0.5790 0.1246 0.088 Uiso 1 1 calc R . . . .
C4 C 0.93075(15) 0.46273(17) 0.25719(11) 0.0341(3) Uani 1 1 d . . . . .
H4A H 0.9014 0.3756 0.2315 0.051 Uiso 1 1 calc R . . . .
H4B H 0.9518 0.4603 0.3168 0.051 Uiso 1 1 calc R . . . .
H4C H 1.0101 0.5208 0.2330 0.051 Uiso 1 1 calc R . . . .
C5 C 0.86924(18) 0.65135(17) 0.28346(16) 0.0482(5) Uani 1 1 d . . . . .
H5A H 0.8001 0.6854 0.2747 0.072 Uiso 1 1 calc R . . . .
H5B H 0.9490 0.7079 0.2590 0.072 Uiso 1 1 calc R . . . .
H5C H 0.8908 0.6478 0.3429 0.072 Uiso 1 1 calc R . . . .
C6 C 0.29745(14) 0.35587(13) 0.10746(8) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.30350(16) 0.27512(15) 0.03026(9) 0.0282(3) Uani 1 1 d . . . . .
H7A H 0.3958 0.2873 0.0256 0.042 Uiso 1 1 calc R . . . .
H7B H 0.2690 0.3040 -0.0196 0.042 Uiso 1 1 calc R . . . .
H7C H 0.2495 0.1834 0.0364 0.042 Uiso 1 1 calc R . . . .
C8 C 0.15071(16) 0.33773(17) 0.11633(10) 0.0314(3) Uani 1 1 d . . . . .
H8A H 0.1486 0.3892 0.1647 0.047 Uiso 1 1 calc R . . . .
H8B H 0.0964 0.2463 0.1232 0.047 Uiso 1 1 calc R . . . .
H8C H 0.1153 0.3663 0.0666 0.047 Uiso 1 1 calc R . . . .
C9 C 0.37963(17) 0.50247(15) 0.09407(10) 0.0326(3) Uani 1 1 d . . . . .
H9A H 0.4722 0.5167 0.0884 0.049 Uiso 1 1 calc R . . . .
H9B H 0.3761 0.5548 0.1416 0.049 Uiso 1 1 calc R . . . .
H9C H 0.3419 0.5275 0.0438 0.049 Uiso 1 1 calc R . . . .
C10 C 0.69614(13) 0.25637(13) 0.40766(8) 0.0182(2) Uani 1 1 d . . . . .
C11 C 0.64953(13) 0.13139(13) 0.44050(9) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.5911 0.0589 0.4065 0.026 Uiso 1 1 calc R . . . .
C12 C 0.68900(14) 0.11352(15) 0.52310(9) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.6574 0.0295 0.5439 0.031 Uiso 1 1 calc R . . . .
C13 C 0.77542(16) 0.22096(16) 0.57448(9) 0.0295(3) Uani 1 1 d . . . . .
H13 H 0.8015 0.2095 0.6300 0.035 Uiso 1 1 calc R . . . .
C14 C 0.82267(18) 0.34542(16) 0.54265(10) 0.0348(4) Uani 1 1 d . . . . .
H14 H 0.8812 0.4176 0.5769 0.042 Uiso 1 1 calc R . . . .
C15 C 0.78325(16) 0.36346(14) 0.45967(9) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.8154 0.4476 0.4390 0.033 Uiso 1 1 calc R . . . .
C16 C 0.67416(14) 0.17862(14) 0.23010(9) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.75519(15) 0.11076(15) 0.25337(10) 0.0295(3) Uani 1 1 d . . . . .
H17 H 0.7901 0.1156 0.3093 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7846(2) 0.03544(19) 0.19350(13) 0.0437(4) Uani 1 1 d . . . . .
H18 H 0.8385 -0.0100 0.2098 0.052 Uiso 1 1 calc R . . . .
C19 C 0.7344(2) 0.0280(2) 0.11068(13) 0.0532(6) Uani 1 1 d . . . . .
H19 H 0.7546 -0.0221 0.0710 0.064 Uiso 1 1 calc R . . . .
C20 C 0.6540(2) 0.0950(2) 0.08612(11) 0.0504(5) Uani 1 1 d . . . . .
H20 H 0.6204 0.0901 0.0299 0.060 Uiso 1 1 calc R . . . .
C21 C 0.62299(16) 0.17000(18) 0.14538(10) 0.0351(4) Uani 1 1 d . . . . .
H21 H 0.5683 0.2144 0.1286 0.042 Uiso 1 1 calc R . . . .
C22 C 0.18947(13) 0.17982(13) 0.30879(8) 0.0202(3) Uani 1 1 d . . . . .
C23 C 0.10772(14) 0.05710(15) 0.33615(9) 0.0258(3) Uani 1 1 d . . . . .
H23 H 0.1131 -0.0189 0.3142 0.031 Uiso 1 1 calc R . . . .
C24 C 0.01796(16) 0.04739(17) 0.39616(10) 0.0333(3) Uani 1 1 d . . . . .
H24 H -0.0366 -0.0349 0.4139 0.040 Uiso 1 1 calc R . . . .
C25 C 0.00988(17) 0.15996(19) 0.42947(10) 0.0353(4) Uani 1 1 d . . . . .
H25 H -0.0492 0.1535 0.4700 0.042 Uiso 1 1 calc R . . . .
C26 C 0.08970(17) 0.28187(17) 0.40233(10) 0.0327(3) Uani 1 1 d . . . . .
H26 H 0.0839 0.3574 0.4245 0.039 Uiso 1 1 calc R . . . .
C27 C 0.17897(15) 0.29242(15) 0.34190(9) 0.0266(3) Uani 1 1 d . . . . .
H27 H 0.2318 0.3749 0.3236 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6262(5) 0.6913(5) 0.4461(2) 0.0472(11) Uani 0.604(11) 1 d . . P A 1
H35A H 0.7105 0.6853 0.4344 0.057 Uiso 0.604(11) 1 calc R . P A 1
H35B H 0.6260 0.7038 0.5065 0.057 Uiso 0.604(11) 1 calc R . P A 1
C28 C 0.25693(13) 0.03769(13) 0.18443(8) 0.0211(3) Uani 1 1 d . . . . .
C29 C 0.32755(15) -0.04361(14) 0.19303(10) 0.0278(3) Uani 1 1 d . . . . .
H29 H 0.4089 -0.0152 0.2275 0.033 Uiso 1 1 calc R . . . .
C30 C 0.27800(18) -0.16731(16) 0.15068(12) 0.0373(4) Uani 1 1 d . . . . .
H30 H 0.3268 -0.2203 0.1564 0.045 Uiso 1 1 calc R . . . .
C31 C 0.15597(18) -0.21129(16) 0.10003(11) 0.0372(4) Uani 1 1 d . . . . .
H31 H 0.1234 -0.2932 0.0712 0.045 Uiso 1 1 calc R . . . .
C32 C 0.08313(16) -0.13311(16) 0.09248(10) 0.0339(4) Uani 1 1 d . . . . .
H32 H 0.0008 -0.1630 0.0591 0.041 Uiso 1 1 calc R . . . .
C33 C 0.13230(15) -0.00993(14) 0.13457(9) 0.0270(3) Uani 1 1 d . . . . .
H33 H 0.0818 0.0416 0.1296 0.032 Uiso 1 1 calc R . . . .
C36 C 0.6019(6) 0.7999(4) 0.3975(3) 0.0469(11) Uani 0.604(11) 1 d . . P A 1
H36A H 0.6865 0.8750 0.3932 0.056 Uiso 0.604(11) 1 calc R . P A 1
H36B H 0.5408 0.8291 0.4249 0.056 Uiso 0.604(11) 1 calc R . P A 1
C37 C 0.5376(3) 0.73360(18) 0.30979(14) 0.0513(5) Uani 1 1 d . . . . .
H37A H 0.4617 0.7558 0.2905 0.062 Uiso 0.604(11) 1 calc R . P A 1
H37B H 0.6037 0.7607 0.2688 0.062 Uiso 0.604(11) 1 calc R . P A 1
H37C H 0.4644 0.7622 0.3155 0.062 Uiso 0.396(11) 1 calc R . P A 2
H37D H 0.5676 0.7532 0.2540 0.062 Uiso 0.396(11) 1 calc R . P A 2
C34 C 0.5103(3) 0.57875(19) 0.41131(11) 0.0496(5) Uani 1 1 d . . . . .
H34A H 0.4303 0.5730 0.4374 0.060 Uiso 0.604(11) 1 calc R . P A 1
H34B H 0.5245 0.4985 0.4211 0.060 Uiso 0.604(11) 1 calc R . P A 1
H34C H 0.5657 0.5289 0.4233 0.060 Uiso 0.396(11) 1 calc R . P A 2
H34D H 0.4235 0.5342 0.4335 0.060 Uiso 0.396(11) 1 calc R . P A 2
N1 N 0.68932(11) 0.43293(11) 0.27671(8) 0.0230(2) Uani 1 1 d . . . . .
N2 N 0.36385(11) 0.32568(11) 0.18385(7) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.49307(13) 0.59553(11) 0.32221(7) 0.0360(3) Uani 1 1 d . . . . .
P1 P 0.63221(3) 0.28393(3) 0.30217(2) 0.01779(9) Uani 1 1 d . . . . .
P2 P 0.32411(3) 0.20130(3) 0.24027(2) 0.01687(8) Uani 1 1 d . . . . .
Li Li 0.5153(3) 0.4543(2) 0.25875(16) 0.0270(5) Uani 1 1 d . . . . .
C35A C 0.5842(8) 0.7255(6) 0.4495(3) 0.0402(16) Uani 0.396(11) 1 d . . P A 2
H35C H 0.5190 0.7580 0.4679 0.048 Uiso 0.396(11) 1 calc R . P A 2
H35D H 0.6488 0.7310 0.4971 0.048 Uiso 0.396(11) 1 calc R . P A 2
C36A C 0.6556(9) 0.8038(5) 0.3780(5) 0.0414(16) Uani 0.396(11) 1 d . . P A 2
H36C H 0.7369 0.7903 0.3682 0.050 Uiso 0.396(11) 1 calc R . P A 2
H36D H 0.6763 0.8972 0.3854 0.050 Uiso 0.396(11) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 P1 1.7291(13) . ?
C1 P2 1.7238(13) . ?
C1 Li 2.546(3) . ?
C2 C3 1.529(2) . ?
C2 C4 1.525(2) . ?
C2 C5 1.530(2) . ?
C2 N1 1.4799(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.532(2) . ?
C6 C8 1.534(2) . ?
C6 C9 1.537(2) . ?
C6 N2 1.4679(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.3956(18) . ?
C10 C15 1.3909(18) . ?
C10 P1 1.8364(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.3888(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(2) . ?
C16 C21 1.401(2) . ?
C16 P1 1.8306(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.3934(19) . ?
C22 C27 1.395(2) . ?
C22 P2 1.8340(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(2) . ?
C27 H27 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.532(8) . ?
C35 C34 1.433(4) . ?
C28 C29 1.390(2) . ?
C28 C33 1.4013(19) . ?
C28 P2 1.8442(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.542(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 O1 1.429(2) . ?
C37 C36A 1.538(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 O1 1.440(2) . ?
C34 C35A 1.584(6) . ?
N1 P1 1.5851(12) . ?
N1 Li 1.980(3) . ?
N2 P2 1.5847(11) . ?
N2 Li 1.976(3) . ?
O1 Li 1.953(3) . ?
P1 Li 2.715(3) . ?
P2 Li 2.735(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.513(11) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 C1 H1 114.5 . . ?
P1 C1 Li 76.21(7) . . ?
P2 C1 H1 114.5 . . ?
P2 C1 P1 131.00(8) . . ?
P2 C1 Li 77.00(7) . . ?
Li C1 H1 124.0 . . ?
C3 C2 C5 109.32(16) . . ?
C4 C2 C3 108.11(16) . . ?
C4 C2 C5 107.64(13) . . ?
N1 C2 C3 109.16(12) . . ?
N1 C2 C4 115.39(12) . . ?
N1 C2 C5 107.10(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C8 110.42(12) . . ?
C7 C6 C9 108.28(12) . . ?
C8 C6 C9 107.72(12) . . ?
N2 C6 C7 111.23(12) . . ?
N2 C6 C8 113.20(11) . . ?
N2 C6 C9 105.70(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 121.53(10) . . ?
C15 C10 C11 118.48(12) . . ?
C15 C10 P1 119.71(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.09(12) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.96(13) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.54(13) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.54(14) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.38(14) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 118.69(14) . . ?
C17 C16 P1 124.59(11) . . ?
C21 C16 P1 116.70(12) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.56(16) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.28(19) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.11(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.23(17) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.12(18) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C27 118.88(13) . . ?
C23 C22 P2 122.51(11) . . ?
C27 C22 P2 118.23(10) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.46(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.13(15) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.84(14) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.41(15) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.27(14) . . ?
C26 C27 H27 119.9 . . ?
H35A C35 H35B 109.6 . . ?
C36 C35 H35A 111.8 . . ?
C36 C35 H35B 111.8 . . ?
C34 C35 H35A 111.8 . . ?
C34 C35 H35B 111.8 . . ?
C34 C35 C36 99.7(4) . . ?
C29 C28 C33 118.16(13) . . ?
C29 C28 P2 120.40(10) . . ?
C33 C28 P2 121.41(11) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(14) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.03(16) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.78(14) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.28(15) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.84(15) . . ?
C32 C33 H33 119.6 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C35 C36 C37 104.1(3) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
H37C C37 H37D 108.6 . . ?
O1 C37 C36 104.4(2) . . ?
O1 C37 H37A 110.9 . . ?
O1 C37 H37B 110.9 . . ?
O1 C37 H37C 110.4 . . ?
O1 C37 H37D 110.4 . . ?
O1 C37 C36A 106.5(3) . . ?
C36A C37 H37C 110.4 . . ?
C36A C37 H37D 110.4 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C35 C34 O1 107.2(2) . . ?
H34A C34 H34B 108.5 . . ?
H34C C34 H34D 109.1 . . ?
O1 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
O1 C34 H34C 111.1 . . ?
O1 C34 H34D 111.1 . . ?
O1 C34 C35A 103.1(2) . . ?
C35A C34 H34C 111.1 . . ?
C35A C34 H34D 111.1 . . ?
C2 N1 P1 129.96(11) . . ?
C2 N1 Li 127.04(12) . . ?
P1 N1 Li 98.60(9) . . ?
C6 N2 P2 133.16(9) . . ?
C6 N2 Li 125.93(11) . . ?
P2 N2 Li 99.77(9) . . ?
C37 O1 C34 107.92(13) . . ?
C37 O1 Li 131.62(15) . . ?
C34 O1 Li 109.92(13) . . ?
C1 P1 C10 100.24(6) . . ?
C1 P1 C16 112.42(6) . . ?
C1 P1 Li 65.59(7) . . ?
C10 P1 Li 128.27(7) . . ?
C16 P1 C10 105.00(6) . . ?
C16 P1 Li 126.62(7) . . ?
N1 P1 C1 111.44(6) . . ?
N1 P1 C10 115.05(6) . . ?
N1 P1 C16 112.05(7) . . ?
N1 P1 Li 46.14(7) . . ?
C1 P2 C22 101.68(6) . . ?
C1 P2 C28 112.76(6) . . ?
C1 P2 Li 65.10(7) . . ?
C22 P2 C28 100.51(6) . . ?
C22 P2 Li 110.21(7) . . ?
C28 P2 Li 149.07(7) . . ?
N2 P2 C1 107.94(6) . . ?
N2 P2 C22 116.00(6) . . ?
N2 P2 C28 116.94(6) . . ?
N2 P2 Li 45.41(7) . . ?
C1 Li P1 38.21(5) . . ?
C1 Li P2 37.89(5) . . ?
N1 Li C1 73.31(9) . . ?
N1 Li P1 35.26(6) . . ?
N1 Li P2 103.97(11) . . ?
N2 Li C1 71.33(9) . . ?
N2 Li N1 119.68(14) . . ?
N2 Li P1 95.41(10) . . ?
N2 Li P2 34.82(5) . . ?
O1 Li C1 123.35(13) . . ?
O1 Li N1 118.91(13) . . ?
O1 Li N2 121.27(14) . . ?
O1 Li P1 132.50(12) . . ?
O1 Li P2 123.48(12) . . ?
P1 Li P2 70.41(6) . . ?
C34 C35A H35C 110.8 . . ?
C34 C35A H35D 110.8 . . ?
H35C C35A H35D 108.9 . . ?
C36A C35A C34 104.8(4) . . ?
C36A C35A H35C 110.8 . . ?
C36A C35A H35D 110.8 . . ?
C37 C36A H36C 112.7 . . ?
C37 C36A H36D 112.7 . . ?
C35A C36A C37 95.1(5) . . ?
C35A C36A H36C 112.7 . . ?
C35A C36A H36D 112.7 . . ?
H36C C36A H36D 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 P1 C1 -163.87(12) . . . . ?
C2 N1 P1 C10 82.91(14) . . . . ?
C2 N1 P1 C16 -36.93(14) . . . . ?
C2 N1 P1 Li -157.15(17) . . . . ?
C3 C2 N1 P1 100.61(17) . . . . ?
C3 C2 N1 Li -50.6(2) . . . . ?
C4 C2 N1 P1 -21.3(2) . . . . ?
C4 C2 N1 Li -172.59(14) . . . . ?
C5 C2 N1 P1 -141.14(13) . . . . ?
C5 C2 N1 Li 67.61(18) . . . . ?
C6 N2 P2 C1 172.26(12) . . . . ?
C6 N2 P2 C22 -74.49(14) . . . . ?
C6 N2 P2 C28 43.89(15) . . . . ?
C6 N2 P2 Li -167.87(18) . . . . ?
C7 C6 N2 P2 -71.72(16) . . . . ?
C7 C6 N2 Li 123.10(14) . . . . ?
C8 C6 N2 P2 53.30(18) . . . . ?
C8 C6 N2 Li -111.89(15) . . . . ?
C9 C6 N2 P2 170.97(12) . . . . ?
C9 C6 N2 Li 5.79(18) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
C11 C10 P1 C1 56.94(12) . . . . ?
C11 C10 P1 C16 -59.77(12) . . . . ?
C11 C10 P1 N1 176.58(11) . . . . ?
C11 C10 P1 Li 123.84(12) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
C15 C10 P1 C1 -116.86(12) . . . . ?
C15 C10 P1 C16 126.42(12) . . . . ?
C15 C10 P1 N1 2.77(14) . . . . ?
C15 C10 P1 Li -49.97(15) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C16 C21 C20 -0.3(2) . . . . ?
C17 C16 P1 C1 -116.59(13) . . . . ?
C17 C16 P1 C10 -8.55(14) . . . . ?
C17 C16 P1 N1 116.99(13) . . . . ?
C17 C16 P1 Li 167.92(12) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C21 C16 C17 C18 -0.1(2) . . . . ?
C21 C16 P1 C1 65.21(13) . . . . ?
C21 C16 P1 C10 173.24(11) . . . . ?
C21 C16 P1 N1 -61.21(13) . . . . ?
C21 C16 P1 Li -10.29(15) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C23 C22 C27 C26 1.1(2) . . . . ?
C23 C22 P2 C1 -88.70(12) . . . . ?
C23 C22 P2 C28 27.41(13) . . . . ?
C23 C22 P2 N2 154.50(11) . . . . ?
C23 C22 P2 Li -156.25(12) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C22 -0.6(2) . . . . ?
C27 C22 C23 C24 -0.6(2) . . . . ?
C27 C22 P2 C1 84.11(12) . . . . ?
C27 C22 P2 C28 -159.77(11) . . . . ?
C27 C22 P2 N2 -32.68(13) . . . . ?
C27 C22 P2 Li 16.57(13) . . . . ?
C35 C36 C37 O1 17.1(6) . . . . ?
C35 C36 C37 C36A -81.1(9) . . . . ?
C35 C34 O1 C37 -32.2(3) . . . . ?
C35 C34 O1 Li 117.1(3) . . . . ?
C35 C34 C35A C36A 77.4(9) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C28 C33 C32 -2.3(2) . . . . ?
C29 C28 P2 C1 -9.87(14) . . . . ?
C29 C28 P2 C22 -117.40(12) . . . . ?
C29 C28 P2 N2 116.14(12) . . . . ?
C29 C28 P2 Li 69.29(19) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C28 0.8(2) . . . . ?
C33 C28 C29 C30 2.3(2) . . . . ?
C33 C28 P2 C1 168.14(11) . . . . ?
C33 C28 P2 C22 60.62(12) . . . . ?
C33 C28 P2 N2 -65.85(13) . . . . ?
C33 C28 P2 Li -112.69(16) . . . . ?
C36 C35 C34 O1 41.1(5) . . . . ?
C36 C35 C34 C35A -43.8(7) . . . . ?
C36 C37 O1 C34 7.7(3) . . . . ?
C36 C37 O1 Li -132.3(3) . . . . ?
C36 C37 C36A C35A 42.4(8) . . . . ?
C34 C35 C36 C37 -34.9(6) . . . . ?
C34 C35A C36A C37 41.4(8) . . . . ?
O1 C37 C36A C35A -46.4(7) . . . . ?
O1 C34 C35A C36A -24.9(8) . . . . ?
P1 C1 P2 C22 -165.38(10) . . . . ?
P1 C1 P2 C28 87.84(11) . . . . ?
P1 C1 P2 N2 -42.87(12) . . . . ?
P1 C1 P2 Li -58.35(11) . . . . ?
P1 C10 C11 C12 -174.01(11) . . . . ?
P1 C10 C15 C14 174.04(13) . . . . ?
P1 C16 C17 C18 -178.30(12) . . . . ?
P1 C16 C21 C20 178.03(13) . . . . ?
P2 C1 P1 C10 -173.81(10) . . . . ?
P2 C1 P1 C16 -62.77(12) . . . . ?
P2 C1 P1 N1 63.97(12) . . . . ?
P2 C1 P1 Li 58.66(11) . . . . ?
P2 C22 C23 C24 172.18(12) . . . . ?
P2 C22 C27 C26 -172.01(12) . . . . ?
P2 C28 C29 C30 -179.64(12) . . . . ?
P2 C28 C33 C32 179.68(11) . . . . ?
Li C1 P1 C10 127.53(7) . . . . ?
Li C1 P1 C16 -121.42(8) . . . . ?
Li C1 P1 N1 5.32(8) . . . . ?
Li C1 P2 C22 -107.03(8) . . . . ?
Li C1 P2 C28 146.19(8) . . . . ?
Li C1 P2 N2 15.48(8) . . . . ?
Li N1 P1 C1 -6.72(11) . . . . ?
Li N1 P1 C10 -119.94(9) . . . . ?
Li N1 P1 C16 120.22(10) . . . . ?
Li N2 P2 C1 -19.87(11) . . . . ?
Li N2 P2 C22 93.38(10) . . . . ?
Li N2 P2 C28 -148.23(10) . . . . ?
C35A C34 O1 C37 -5.3(4) . . . . ?
C35A C34 O1 Li 144.0(4) . . . . ?
C36A C37 O1 C34 33.7(4) . . . . ?
C36A C37 O1 Li -106.4(4) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 987357'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4a

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H40 Cl N3 P2 Ti'
_chemical_formula_sum            'C41 H40 Cl N3 P2 Ti'
_chemical_formula_weight         720.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.8571(5)
_cell_length_b                   9.9387(2)
_cell_length_c                   17.6389(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3656.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    115
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7872
_reflns_number_total             8303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+2.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C1(H1)
2.b Me refined with riding coordinates:
 C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C5(H5a,H5b,H5c)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.60075(12) 0.6769(3) 1.01853(14) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.55153(15) 0.6097(3) 1.06371(18) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.49878(16) 0.5569(4) 1.0112(2) 0.0305(7) Uani 1 1 d . . . . .
H3A H 0.4656 0.5123 1.0415 0.046 Uiso 1 1 calc R . . . .
H3B H 0.5172 0.4923 0.9753 0.046 Uiso 1 1 calc R . . . .
H3C H 0.4798 0.6321 0.9832 0.046 Uiso 1 1 calc R . . . .
C4 C 0.58098(18) 0.4936(4) 1.1086(2) 0.0395(9) Uani 1 1 d . . . . .
H4A H 0.5475 0.4491 1.1385 0.059 Uiso 1 1 calc R . . . .
H4B H 0.6142 0.5286 1.1426 0.059 Uiso 1 1 calc R . . . .
H4C H 0.6001 0.4286 1.0735 0.059 Uiso 1 1 calc R . . . .
C5 C 0.52257(19) 0.7152(4) 1.1168(2) 0.0378(9) Uani 1 1 d . . . . .
H5A H 0.4889 0.6734 1.1477 0.057 Uiso 1 1 calc R . . . .
H5B H 0.5041 0.7884 1.0868 0.057 Uiso 1 1 calc R . . . .
H5C H 0.5561 0.7511 1.1500 0.057 Uiso 1 1 calc R . . . .
C6 C 0.84132(14) 0.7747(3) 0.89564(17) 0.0210(6) Uani 1 1 d . . . . .
C7 C 0.86822(15) 0.7948(3) 0.82388(17) 0.0254(7) Uani 1 1 d . . . . .
H7 H 0.8496 0.8582 0.7901 0.030 Uiso 1 1 calc R . . . .
C8 C 0.92199(15) 0.7223(3) 0.8019(2) 0.0298(7) Uani 1 1 d . . . . .
H8 H 0.9398 0.7350 0.7528 0.036 Uiso 1 1 calc R . . . .
C9 C 0.94962(15) 0.6311(4) 0.8518(2) 0.0309(8) Uani 1 1 d . . . . .
H9 H 0.9868 0.5826 0.8370 0.037 Uiso 1 1 calc R . . . .
C10 C 0.92334(14) 0.6104(3) 0.9227(2) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.9424 0.5475 0.9564 0.035 Uiso 1 1 calc R . . . .
C11 C 0.86916(14) 0.6816(3) 0.94482(18) 0.0241(7) Uani 1 1 d . . . . .
H11 H 0.8510 0.6668 0.9935 0.029 Uiso 1 1 calc R . . . .
C12 C 0.79515(14) 1.0420(3) 0.93636(15) 0.0203(6) Uani 1 1 d . . . . .
C13 C 0.85509(15) 1.0928(3) 0.91625(19) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.8864 1.0348 0.8948 0.034 Uiso 1 1 calc R . . . .
C14 C 0.86902(18) 1.2277(3) 0.9275(2) 0.0370(8) Uani 1 1 d . . . . .
H14 H 0.9096 1.2625 0.9129 0.044 Uiso 1 1 calc R . . . .
C15 C 0.82372(16) 1.3121(3) 0.9602(2) 0.0337(7) Uani 1 1 d . . . . .
H15 H 0.8334 1.4045 0.9678 0.040 Uiso 1 1 calc R . . . .
C16 C 0.76483(16) 1.2623(3) 0.98159(18) 0.0286(7) Uani 1 1 d . . . . .
H16 H 0.7343 1.3201 1.0049 0.034 Uiso 1 1 calc R . . . .
C17 C 0.75004(14) 1.1283(3) 0.9693(2) 0.0271(7) Uani 1 1 d . . . . .
H17 H 0.7091 1.0947 0.9832 0.033 Uiso 1 1 calc R . . . .
C18 C 0.76260(14) 0.7764(3) 1.06655(17) 0.0205(6) Uani 1 1 d . . . . .
C19 C 0.80925(15) 0.8584(3) 1.09928(17) 0.0245(6) Uani 1 1 d . . . . .
H19 H 0.8245 0.9349 1.0726 0.029 Uiso 1 1 calc R . . . .
C20 C 0.83364(15) 0.8289(3) 1.17083(18) 0.0280(7) Uani 1 1 d . . . . .
H20 H 0.8657 0.8850 1.1925 0.034 Uiso 1 1 calc R . . . .
C21 C 0.81145(17) 0.7183(4) 1.2106(2) 0.0336(8) Uani 1 1 d . . . . .
H21 H 0.8277 0.6990 1.2598 0.040 Uiso 1 1 calc R . . . .
C22 C 0.76557(18) 0.6362(4) 1.1783(2) 0.0369(9) Uani 1 1 d . . . . .
H22 H 0.7504 0.5599 1.2054 0.044 Uiso 1 1 calc R . . . .
C23 C 0.74144(17) 0.6642(3) 1.10701(19) 0.0298(7) Uani 1 1 d . . . . .
H23 H 0.7101 0.6064 1.0853 0.036 Uiso 1 1 calc R . . . .
C24 C 0.74073(14) 0.6457(3) 0.74984(17) 0.0210(6) Uani 1 1 d . . . . .
C25 C 0.76385(15) 0.5270(3) 0.78175(19) 0.0275(7) Uani 1 1 d . . . . .
H25 H 0.7460 0.4941 0.8277 0.033 Uiso 1 1 calc R . . . .
C26 C 0.81281(16) 0.4568(4) 0.7464(2) 0.0337(8) Uani 1 1 d . . . . .
H26 H 0.8281 0.3754 0.7680 0.040 Uiso 1 1 calc R . . . .
C27 C 0.83961(16) 0.5044(4) 0.6797(2) 0.0359(8) Uani 1 1 d . . . . .
H27 H 0.8727 0.4550 0.6552 0.043 Uiso 1 1 calc R . . . .
C28 C 0.81803(16) 0.6240(4) 0.6489(2) 0.0353(8) Uani 1 1 d . . . . .
H28 H 0.8372 0.6581 0.6040 0.042 Uiso 1 1 calc R . . . .
C29 C 0.76842(16) 0.6947(4) 0.68329(18) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.7534 0.7763 0.6615 0.035 Uiso 1 1 calc R . . . .
C30 C 0.62851(14) 0.8139(3) 0.72786(16) 0.0192(6) Uani 1 1 d . . . . .
C31 C 0.61317(16) 0.7404(3) 0.66309(18) 0.0276(7) Uani 1 1 d . . . . .
H31 H 0.6350 0.6585 0.6528 0.033 Uiso 1 1 calc R . . . .
C32 C 0.56618(17) 0.7860(4) 0.61347(18) 0.0316(7) Uani 1 1 d . . . . .
H32 H 0.5559 0.7349 0.5696 0.038 Uiso 1 1 calc R . . . .
C33 C 0.53446(16) 0.9050(4) 0.62761(19) 0.0311(7) Uani 1 1 d . . . . .
H33 H 0.5025 0.9361 0.5935 0.037 Uiso 1 1 calc R . . . .
C34 C 0.54934(15) 0.9790(4) 0.69177(19) 0.0301(7) Uani 1 1 d . . . . .
H34 H 0.5278 1.0614 0.7014 0.036 Uiso 1 1 calc R . . . .
C35 C 0.59568(15) 0.9332(3) 0.74221(17) 0.0237(6) Uani 1 1 d . . . . .
H35 H 0.6050 0.9835 0.7867 0.028 Uiso 1 1 calc R . . . .
C36 C 0.60791(14) 0.5387(3) 0.85083(17) 0.0201(6) Uani 1 1 d . . . . .
C37 C 0.55115(15) 0.5375(3) 0.80868(18) 0.0270(7) Uani 1 1 d . . . . .
H37 H 0.5369 0.6170 0.7840 0.032 Uiso 1 1 calc R . . . .
C38 C 0.51579(17) 0.4197(4) 0.8030(2) 0.0406(9) Uani 1 1 d . . . . .
H38 H 0.4768 0.4198 0.7751 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5361(2) 0.3032(4) 0.8370(2) 0.0485(12) Uani 1 1 d . . . . .
H39 H 0.5119 0.2227 0.8319 0.058 Uiso 1 1 calc R . . . .
C40 C 0.5918(2) 0.3038(4) 0.8786(3) 0.0464(11) Uani 1 1 d . . . . .
H40 H 0.6058 0.2236 0.9028 0.056 Uiso 1 1 calc R . . . .
C41 C 0.62763(17) 0.4208(3) 0.8856(2) 0.0325(8) Uani 1 1 d . . . . .
H41 H 0.6661 0.4200 0.9145 0.039 Uiso 1 1 calc R . . . .
N1 N 0.73438(11) 0.8025(3) 0.99437(14) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.64294(12) 0.6595(2) 0.86298(13) 0.0188(5) Uani 1 1 d . . . . .
P1 P 0.77065(3) 0.86936(7) 0.92123(4) 0.01774(14) Uani 1 1 d . . . . .
P2 P 0.68165(3) 0.74631(8) 0.79931(4) 0.01779(14) Uani 1 1 d . . . . .
Cl Cl 0.58346(3) 0.97986(7) 0.96609(5) 0.02458(15) Uani 1 1 d . . . . .
Ti Ti 0.64183(2) 0.77749(5) 0.95757(3) 0.01719(10) Uani 1 1 d . . . . .
C1 C 0.71321(13) 0.8787(3) 0.85097(16) 0.0187(6) Uani 1 1 d . . . . .
H1 H 0.7039 0.9638 0.8313 0.022 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C2 1.461(4) . ?
N3 Ti 1.700(3) . ?
C2 C3 1.531(5) . ?
C2 C4 1.528(5) . ?
C2 C5 1.530(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.399(4) . ?
C6 C11 1.395(4) . ?
C6 P1 1.806(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 C17 1.399(4) . ?
C12 P1 1.810(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 C23 1.395(4) . ?
C18 N1 1.427(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C29 1.396(4) . ?
C24 P2 1.811(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(4) . ?
C30 C35 1.392(4) . ?
C30 P2 1.808(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(4) . ?
C36 C41 1.385(4) . ?
C36 N2 1.422(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.372(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C41 H41 0.9500 . ?
N1 P1 1.636(2) . ?
N1 Ti 2.052(2) . ?
N2 P2 1.630(2) . ?
N2 Ti 2.039(2) . ?
P1 Ti 2.9093(8) . ?
P1 C1 1.726(3) . ?
P2 Ti 2.9289(9) . ?
P2 C1 1.730(3) . ?
Cl Ti 2.3559(8) . ?
Ti C1 2.601(3) . ?
C1 H1 0.9342 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N3 Ti 165.4(2) . . ?
N3 C2 C3 109.4(3) . . ?
N3 C2 C4 110.2(3) . . ?
N3 C2 C5 107.4(3) . . ?
C4 C2 C3 110.1(3) . . ?
C4 C2 C5 111.0(3) . . ?
C5 C2 C3 108.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 118.6(2) . . ?
C11 C6 C7 119.4(3) . . ?
C11 C6 P1 122.0(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C17 119.2(3) . . ?
C13 C12 P1 123.9(2) . . ?
C17 C12 P1 116.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C23 118.4(3) . . ?
C19 C18 N1 123.4(3) . . ?
C23 C18 N1 118.2(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 P2 120.6(2) . . ?
C29 C24 P2 119.6(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C31 C30 P2 121.2(2) . . ?
C35 C30 C31 118.9(3) . . ?
C35 C30 P2 119.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 N2 121.5(3) . . ?
C41 C36 C37 118.7(3) . . ?
C41 C36 N2 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.6(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C18 N1 P1 125.9(2) . . ?
C18 N1 Ti 130.42(19) . . ?
P1 N1 Ti 103.58(12) . . ?
C36 N2 P2 126.7(2) . . ?
C36 N2 Ti 127.09(19) . . ?
P2 N2 Ti 105.37(13) . . ?
C6 P1 C12 107.47(14) . . ?
C6 P1 Ti 130.20(10) . . ?
C12 P1 Ti 121.71(10) . . ?
N1 P1 C6 111.29(14) . . ?
N1 P1 C12 113.52(13) . . ?
N1 P1 Ti 43.28(8) . . ?
N1 P1 C1 105.48(13) . . ?
C1 P1 C6 114.51(14) . . ?
C1 P1 C12 104.53(14) . . ?
C1 P1 Ti 62.23(10) . . ?
C24 P2 Ti 135.29(10) . . ?
C30 P2 C24 106.64(14) . . ?
C30 P2 Ti 116.82(10) . . ?
N2 P2 C24 112.14(14) . . ?
N2 P2 C30 111.91(13) . . ?
N2 P2 Ti 42.17(9) . . ?
N2 P2 C1 103.18(13) . . ?
C1 P2 C24 114.49(14) . . ?
C1 P2 C30 108.53(14) . . ?
C1 P2 Ti 61.68(10) . . ?
N3 Ti N1 110.21(11) . . ?
N3 Ti N2 100.67(11) . . ?
N3 Ti P1 142.13(9) . . ?
N3 Ti P2 133.13(9) . . ?
N3 Ti Cl 101.61(9) . . ?
N3 Ti C1 166.73(11) . . ?
N1 Ti P1 33.14(7) . . ?
N1 Ti P2 92.72(7) . . ?
N1 Ti Cl 111.25(8) . . ?
N1 Ti C1 69.10(9) . . ?
N2 Ti N1 108.54(10) . . ?
N2 Ti P1 89.41(7) . . ?
N2 Ti P2 32.46(7) . . ?
N2 Ti Cl 123.29(7) . . ?
N2 Ti C1 67.93(9) . . ?
P1 Ti P2 63.98(2) . . ?
Cl Ti P1 102.91(3) . . ?
Cl Ti P2 107.32(3) . . ?
Cl Ti C1 90.68(7) . . ?
C1 Ti P1 35.97(6) . . ?
C1 Ti P2 35.85(6) . . ?
P1 C1 P2 126.97(18) . . ?
P1 C1 Ti 81.81(11) . . ?
P1 C1 H1 117.3 . . ?
P2 C1 Ti 82.47(11) . . ?
P2 C1 H1 114.5 . . ?
Ti C1 H1 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 Ti N1 152.7(9) . . . . ?
C2 N3 Ti N2 -92.8(9) . . . . ?
C2 N3 Ti P1 164.2(8) . . . . ?
C2 N3 Ti P2 -92.8(9) . . . . ?
C2 N3 Ti Cl 34.7(9) . . . . ?
C2 N3 Ti C1 -122.8(9) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C6 P1 C1 P2 50.1(2) . . . . ?
C6 P1 C1 Ti 124.17(12) . . . . ?
C7 C6 C11 C10 0.5(4) . . . . ?
C7 C6 P1 C12 -72.0(3) . . . . ?
C7 C6 P1 N1 163.1(2) . . . . ?
C7 C6 P1 Ti 117.1(2) . . . . ?
C7 C6 P1 C1 43.6(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
C11 C6 P1 C12 108.8(3) . . . . ?
C11 C6 P1 N1 -16.0(3) . . . . ?
C11 C6 P1 Ti -62.1(3) . . . . ?
C11 C6 P1 C1 -135.5(2) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C12 P1 C1 P2 167.40(19) . . . . ?
C12 P1 C1 Ti -118.51(11) . . . . ?
C13 C12 C17 C16 0.0(5) . . . . ?
C13 C12 P1 C6 11.6(3) . . . . ?
C13 C12 P1 N1 135.1(3) . . . . ?
C13 C12 P1 Ti -176.5(2) . . . . ?
C13 C12 P1 C1 -110.4(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 C12 1.2(5) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C17 C12 P1 C6 -169.4(2) . . . . ?
C17 C12 P1 N1 -45.8(3) . . . . ?
C17 C12 P1 Ti 2.5(3) . . . . ?
C17 C12 P1 C1 68.6(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 N1 P1 C6 56.0(3) . . . . ?
C18 N1 P1 C12 -65.4(3) . . . . ?
C18 N1 P1 Ti -177.4(3) . . . . ?
C18 N1 P1 C1 -179.2(2) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
C19 C18 N1 P1 34.5(4) . . . . ?
C19 C18 N1 Ti -142.1(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C18 -0.5(6) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C23 C18 N1 P1 -146.7(3) . . . . ?
C23 C18 N1 Ti 36.6(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C24 P2 C1 P1 -56.1(2) . . . . ?
C24 P2 C1 Ti -129.91(12) . . . . ?
C25 C24 C29 C28 0.9(5) . . . . ?
C25 C24 P2 C30 -143.4(2) . . . . ?
C25 C24 P2 N2 -20.6(3) . . . . ?
C25 C24 P2 Ti 22.8(3) . . . . ?
C25 C24 P2 C1 96.5(3) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 C29 -1.9(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C29 C24 C25 C26 -1.6(5) . . . . ?
C29 C24 P2 C30 43.5(3) . . . . ?
C29 C24 P2 N2 166.4(2) . . . . ?
C29 C24 P2 Ti -150.2(2) . . . . ?
C29 C24 P2 C1 -76.5(3) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C30 P2 C1 P1 -175.13(18) . . . . ?
C30 P2 C1 Ti 111.10(11) . . . . ?
C31 C30 C35 C34 -1.3(4) . . . . ?
C31 C30 P2 C24 34.4(3) . . . . ?
C31 C30 P2 N2 -88.6(3) . . . . ?
C31 C30 P2 Ti -134.8(2) . . . . ?
C31 C30 P2 C1 158.2(2) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C30 1.3(5) . . . . ?
C35 C30 C31 C32 0.4(5) . . . . ?
C35 C30 P2 C24 -154.2(2) . . . . ?
C35 C30 P2 N2 82.8(3) . . . . ?
C35 C30 P2 Ti 36.5(3) . . . . ?
C35 C30 P2 C1 -30.4(3) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C36 N2 P2 C24 -56.1(3) . . . . ?
C36 N2 P2 C30 63.7(3) . . . . ?
C36 N2 P2 Ti 170.0(3) . . . . ?
C36 N2 P2 C1 -179.8(2) . . . . ?
C37 C36 C41 C40 0.1(5) . . . . ?
C37 C36 N2 P2 -68.1(4) . . . . ?
C37 C36 N2 Ti 99.8(3) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C36 0.0(6) . . . . ?
C41 C36 C37 C38 0.5(5) . . . . ?
C41 C36 N2 P2 116.4(3) . . . . ?
C41 C36 N2 Ti -75.7(3) . . . . ?
N1 C18 C19 C20 178.4(3) . . . . ?
N1 C18 C23 C22 -177.9(3) . . . . ?
N1 P1 C1 P2 -72.6(2) . . . . ?
N1 P1 C1 Ti 1.46(13) . . . . ?
N2 C36 C37 C38 -175.0(3) . . . . ?
N2 C36 C41 C40 175.7(3) . . . . ?
N2 P2 C1 P1 66.0(2) . . . . ?
N2 P2 C1 Ti -7.77(12) . . . . ?
P1 C6 C7 C8 -179.0(2) . . . . ?
P1 C6 C11 C10 179.7(2) . . . . ?
P1 C12 C13 C14 177.8(3) . . . . ?
P1 C12 C17 C16 -179.0(3) . . . . ?
P2 C24 C25 C26 -174.7(3) . . . . ?
P2 C24 C29 C28 174.0(3) . . . . ?
P2 C30 C31 C32 171.8(3) . . . . ?
P2 C30 C35 C34 -172.8(2) . . . . ?
Ti N3 C2 C3 53.9(10) . . . . ?
Ti N3 C2 C4 175.0(8) . . . . ?
Ti N3 C2 C5 -64.0(10) . . . . ?
Ti N1 P1 C6 -126.63(13) . . . . ?
Ti N1 P1 C12 111.97(14) . . . . ?
Ti N1 P1 C1 -1.88(16) . . . . ?
Ti N2 P2 C24 133.91(13) . . . . ?
Ti N2 P2 C30 -106.29(14) . . . . ?
Ti N2 P2 C1 10.21(16) . . . . ?
Ti P1 C1 P2 -74.09(18) . . . . ?
Ti P2 C1 P1 73.77(18) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 987358'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4c

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H48 Cl N3 P2 Ti'
_chemical_formula_sum            'C37 H48 Cl N3 P2 Ti'
_chemical_formula_weight         680.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6873(2)
_cell_length_b                   10.9883(3)
_cell_length_c                   18.1781(4)
_cell_angle_alpha                86.4350(10)
_cell_angle_beta                 86.0200(10)
_cell_angle_gamma                65.2670(10)
_cell_volume                     1932.95(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    115
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             720
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16536
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7775
_reflns_number_total             8795
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+1.4509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C1(H1)
2.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61466(17) 0.13742(17) 0.15740(9) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.6544 0.1014 0.1094 0.022 Uiso 1 1 d R . . . .
C2 C 0.91517(19) -0.1512(2) 0.40712(11) 0.0272(4) Uani 1 1 d . . . . .
C3 C 0.9436(4) -0.2961(3) 0.39646(19) 0.0696(10) Uani 1 1 d . . . . .
H3A H 0.8581 -0.3057 0.3993 0.104 Uiso 1 1 calc R . . . .
H3B H 1.0016 -0.3518 0.4343 0.104 Uiso 1 1 calc R . . . .
H3C H 0.9891 -0.3228 0.3490 0.104 Uiso 1 1 calc R . . . .
C4 C 1.0528(2) -0.1372(3) 0.40193(14) 0.0463(6) Uani 1 1 d . . . . .
H4A H 1.0356 -0.0453 0.4080 0.069 Uiso 1 1 calc R . . . .
H4B H 1.0982 -0.1652 0.3546 0.069 Uiso 1 1 calc R . . . .
H4C H 1.1105 -0.1924 0.4400 0.069 Uiso 1 1 calc R . . . .
C5 C 0.8474(2) -0.1090(3) 0.48308(12) 0.0455(6) Uani 1 1 d . . . . .
H5A H 0.8282 -0.0166 0.4890 0.068 Uiso 1 1 calc R . . . .
H5B H 0.9084 -0.1635 0.5202 0.068 Uiso 1 1 calc R . . . .
H5C H 0.7629 -0.1204 0.4881 0.068 Uiso 1 1 calc R . . . .
C6 C 0.49972(18) -0.07075(19) 0.32495(10) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.3499(2) -0.0454(2) 0.31261(12) 0.0312(4) Uani 1 1 d . . . . .
H7A H 0.3433 -0.0676 0.2632 0.047 Uiso 1 1 calc R . . . .
H7B H 0.2909 0.0474 0.3198 0.047 Uiso 1 1 calc R . . . .
H7C H 0.3220 -0.1001 0.3471 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5910(2) -0.2193(2) 0.31213(13) 0.0358(5) Uani 1 1 d . . . . .
H8A H 0.5843 -0.2391 0.2622 0.054 Uiso 1 1 calc R . . . .
H8B H 0.5608 -0.2739 0.3455 0.054 Uiso 1 1 calc R . . . .
H8C H 0.6851 -0.2380 0.3206 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5068(2) -0.0354(3) 0.40375(11) 0.0363(5) Uani 1 1 d . . . . .
H9A H 0.5998 -0.0510 0.4127 0.054 Uiso 1 1 calc R . . . .
H9B H 0.4778 -0.0903 0.4376 0.054 Uiso 1 1 calc R . . . .
H9C H 0.4472 0.0574 0.4106 0.054 Uiso 1 1 calc R . . . .
C10 C 0.83291(18) 0.25009(19) 0.29708(11) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.8039(2) 0.2414(2) 0.38008(11) 0.0305(4) Uani 1 1 d . . . . .
H11A H 0.7089 0.2976 0.3920 0.046 Uiso 1 1 calc R . . . .
H11B H 0.8617 0.2708 0.4054 0.046 Uiso 1 1 calc R . . . .
H11C H 0.8230 0.1503 0.3952 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9845(2) 0.1608(2) 0.27656(13) 0.0340(5) Uani 1 1 d . . . . .
H12A H 1.0009 0.1670 0.2242 0.051 Uiso 1 1 calc R . . . .
H12B H 1.0043 0.0694 0.2914 0.051 Uiso 1 1 calc R . . . .
H12C H 1.0431 0.1900 0.3012 0.051 Uiso 1 1 calc R . . . .
C13 C 0.8077(2) 0.3954(2) 0.27499(12) 0.0316(4) Uani 1 1 d . . . . .
H13A H 0.8263 0.4025 0.2228 0.047 Uiso 1 1 calc R . . . .
H13B H 0.8676 0.4208 0.3011 0.047 Uiso 1 1 calc R . . . .
H13C H 0.7134 0.4538 0.2872 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4687(2) -0.01893(18) 0.13194(10) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.3402(2) -0.0174(2) 0.11912(12) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.2607 0.0441 0.1425 0.041 Uiso 1 1 calc R . . . .
C16 C 0.3314(3) -0.1073(3) 0.07168(14) 0.0474(7) Uani 1 1 d . . . . .
H16 H 0.2457 -0.1050 0.0629 0.057 Uiso 1 1 calc R . . . .
C17 C 0.4479(4) -0.1993(3) 0.03781(13) 0.0530(8) Uani 1 1 d . . . . .
H17 H 0.4411 -0.2595 0.0062 0.064 Uiso 1 1 calc R . . . .
C18 C 0.5758(3) -0.2035(2) 0.05021(12) 0.0461(6) Uani 1 1 d . . . . .
H18 H 0.6545 -0.2663 0.0269 0.055 Uiso 1 1 calc R . . . .
C19 C 0.5874(3) -0.1134(2) 0.09770(11) 0.0330(4) Uani 1 1 d . . . . .
H19 H 0.6735 -0.1167 0.1063 0.040 Uiso 1 1 calc R . . . .
C20 C 0.32567(17) 0.22876(18) 0.21065(11) 0.0222(3) Uani 1 1 d . . . . .
C21 C 0.2418(2) 0.2896(2) 0.15124(12) 0.0291(4) Uani 1 1 d . . . . .
H21 H 0.2659 0.2520 0.1051 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1225(2) 0.4064(2) 0.16120(13) 0.0339(5) Uani 1 1 d . . . . .
H22 H 0.0654 0.4452 0.1221 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0884(2) 0.4650(2) 0.22907(14) 0.0348(5) Uani 1 1 d . . . . .
H23 H 0.0097 0.5443 0.2352 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1708(2) 0.4061(2) 0.28770(14) 0.0344(5) Uani 1 1 d . . . . .
H24 H 0.1473 0.4457 0.3333 0.041 Uiso 1 1 calc R . . . .
C25 C 0.28941(19) 0.28736(19) 0.27897(11) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.3441 0.2475 0.3189 0.032 Uiso 1 1 calc R . . . .
C26 C 0.76716(18) 0.28637(18) 0.10875(10) 0.0212(3) Uani 1 1 d . . . . .
C27 C 0.7487(2) 0.41263(19) 0.07963(11) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.6775 0.4891 0.0983 0.032 Uiso 1 1 calc R . . . .
C28 C 0.8376(2) 0.4241(2) 0.02219(11) 0.0320(4) Uani 1 1 d . . . . .
H28 H 0.8245 0.5086 0.0026 0.038 Uiso 1 1 calc R . . . .
C29 C 0.9444(2) 0.3119(2) -0.00574(11) 0.0295(4) Uani 1 1 d . . . . .
H29 H 1.0028 0.3206 -0.0440 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9643(2) 0.1862(2) 0.02343(11) 0.0288(4) Uani 1 1 d . . . . .
H30 H 1.0363 0.1103 0.0048 0.035 Uiso 1 1 calc R . . . .
C31 C 0.87675(19) 0.17277(19) 0.08070(11) 0.0262(4) Uani 1 1 d . . . . .
H31 H 0.8911 0.0880 0.1004 0.031 Uiso 1 1 calc R . . . .
C32 C 0.51458(17) 0.41861(17) 0.19984(10) 0.0207(3) Uani 1 1 d . . . . .
C33 C 0.47726(18) 0.47146(19) 0.26951(11) 0.0242(4) Uani 1 1 d . . . . .
H33 H 0.5286 0.4252 0.3095 0.029 Uiso 1 1 calc R . . . .
C34 C 0.3633(2) 0.5934(2) 0.28002(12) 0.0302(4) Uani 1 1 d . . . . .
H34 H 0.3405 0.6294 0.3266 0.036 Uiso 1 1 calc R . . . .
C35 C 0.2846(2) 0.6604(2) 0.22104(13) 0.0327(5) Uani 1 1 d . . . . .
H35 H 0.2095 0.7423 0.2278 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3174(2) 0.6060(2) 0.15212(13) 0.0314(4) Uani 1 1 d . . . . .
H36 H 0.2624 0.6501 0.1129 0.038 Uiso 1 1 calc R . . . .
C37 C 0.4320(2) 0.48572(19) 0.14100(11) 0.0270(4) Uani 1 1 d . . . . .
H37 H 0.4538 0.4499 0.0944 0.032 Uiso 1 1 calc R . . . .
N1 N 0.55593(14) 0.00962(15) 0.27412(8) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.74633(14) 0.19671(15) 0.25944(8) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.82846(15) -0.06802(15) 0.34839(8) 0.0210(3) Uani 1 1 d . . . . .
P1 P 0.49143(4) 0.08765(4) 0.19740(2) 0.01752(10) Uani 1 1 d . . . . .
P2 P 0.66113(4) 0.25928(4) 0.18549(2) 0.01717(10) Uani 1 1 d . . . . .
Cl Cl 0.91063(5) -0.14681(5) 0.18326(3) 0.02853(11) Uani 1 1 d . . . . .
Ti Ti 0.75156(3) 0.00584(3) 0.26778(2) 0.01736(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9739 . ?
C1 P1 1.7269(17) . ?
C1 P2 1.7256(17) . ?
C1 Ti 2.5560(17) . ?
C2 C3 1.514(3) . ?
C2 C4 1.538(3) . ?
C2 C5 1.518(3) . ?
C2 N3 1.463(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.536(2) . ?
C6 C8 1.535(3) . ?
C6 C9 1.522(3) . ?
C6 N1 1.503(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.524(3) . ?
C10 C12 1.536(3) . ?
C10 C13 1.536(3) . ?
C10 N2 1.503(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.401(3) . ?
C14 C19 1.394(3) . ?
C14 P1 1.8163(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(3) . ?
C20 C25 1.390(3) . ?
C20 P1 1.8137(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(3) . ?
C26 C31 1.401(2) . ?
C26 P2 1.8249(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(3) . ?
C32 C37 1.398(3) . ?
C32 P2 1.8144(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9300 . ?
N1 P1 1.6265(15) . ?
N1 Ti 2.0690(14) . ?
N2 P2 1.6248(15) . ?
N2 Ti 2.0708(15) . ?
N3 Ti 1.7154(15) . ?
P1 Ti 2.9040(5) . ?
P2 Ti 2.8909(5) . ?
Cl Ti 2.3740(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 C1 H1 116.2 . . ?
P1 C1 Ti 82.96(7) . . ?
P2 C1 H1 114.9 . . ?
P2 C1 P1 128.26(10) . . ?
P2 C1 Ti 82.49(6) . . ?
Ti C1 H1 115.1 . . ?
C3 C2 C4 108.9(2) . . ?
C3 C2 C5 110.0(2) . . ?
C5 C2 C4 108.20(19) . . ?
N3 C2 C3 108.75(17) . . ?
N3 C2 C4 109.14(17) . . ?
N3 C2 C5 111.77(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 107.99(17) . . ?
C9 C6 C7 108.10(16) . . ?
C9 C6 C8 111.15(18) . . ?
N1 C6 C7 114.69(15) . . ?
N1 C6 C8 107.18(15) . . ?
N1 C6 C9 107.77(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.51(17) . . ?
C11 C10 C13 108.39(16) . . ?
C12 C10 C13 107.56(16) . . ?
N2 C10 C11 108.04(15) . . ?
N2 C10 C12 107.22(15) . . ?
N2 C10 C13 115.11(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 123.26(16) . . ?
C19 C14 C15 119.28(19) . . ?
C19 C14 P1 117.26(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.4(2) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 P1 121.09(15) . . ?
C25 C20 C21 119.33(17) . . ?
C25 C20 P1 119.10(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.09(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.98(19) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C31 119.12(17) . . ?
C27 C26 P2 123.67(14) . . ?
C31 C26 P2 117.14(14) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.78(18) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.83(19) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.72(18) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.25(18) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.28(18) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C37 118.97(16) . . ?
C33 C32 P2 121.10(14) . . ?
C37 C32 P2 119.80(14) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.59(19) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.81(19) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.10(18) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.38(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.07(18) . . ?
C36 C37 H37 120.0 . . ?
C6 N1 P1 126.45(12) . . ?
C6 N1 Ti 128.70(11) . . ?
P1 N1 Ti 102.94(7) . . ?
C10 N2 P2 126.86(12) . . ?
C10 N2 Ti 128.65(11) . . ?
P2 N2 Ti 102.26(7) . . ?
C2 N3 Ti 168.18(13) . . ?
C1 P1 C14 106.31(9) . . ?
C1 P1 C20 111.77(8) . . ?
C1 P1 Ti 60.87(6) . . ?
C14 P1 Ti 120.73(6) . . ?
C20 P1 C14 106.79(9) . . ?
C20 P1 Ti 132.26(6) . . ?
N1 P1 C1 104.66(8) . . ?
N1 P1 C14 113.81(8) . . ?
N1 P1 C20 113.37(8) . . ?
N1 P1 Ti 43.98(5) . . ?
C1 P2 C26 105.31(8) . . ?
C1 P2 C32 112.87(8) . . ?
C1 P2 Ti 61.23(6) . . ?
C26 P2 Ti 121.13(6) . . ?
C32 P2 C26 106.81(8) . . ?
C32 P2 Ti 131.77(6) . . ?
N2 P2 C1 105.60(8) . . ?
N2 P2 C26 113.01(8) . . ?
N2 P2 C32 113.09(8) . . ?
N2 P2 Ti 44.43(5) . . ?
C1 Ti P1 36.17(4) . . ?
C1 Ti P2 36.28(4) . . ?
N1 Ti C1 69.15(6) . . ?
N1 Ti N2 112.11(6) . . ?
N1 Ti P1 33.08(4) . . ?
N1 Ti P2 92.53(4) . . ?
N1 Ti Cl 115.10(4) . . ?
N2 Ti C1 69.56(6) . . ?
N2 Ti P1 93.50(4) . . ?
N2 Ti P2 33.31(4) . . ?
N2 Ti Cl 114.59(4) . . ?
N3 Ti C1 173.04(6) . . ?
N3 Ti N1 107.50(7) . . ?
N3 Ti N2 107.12(7) . . ?
N3 Ti P1 140.53(5) . . ?
N3 Ti P2 140.29(5) . . ?
N3 Ti Cl 99.00(5) . . ?
P2 Ti P1 64.832(13) . . ?
Cl Ti C1 87.96(4) . . ?
Cl Ti P1 102.439(18) . . ?
Cl Ti P2 102.972(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 Ti N1 120.2(7) . . . . ?
C2 N3 Ti N2 -119.1(7) . . . . ?
C2 N3 Ti P1 122.5(6) . . . . ?
C2 N3 Ti P2 -122.9(6) . . . . ?
C2 N3 Ti Cl 0.2(7) . . . . ?
C3 C2 N3 Ti -49.8(7) . . . . ?
C4 C2 N3 Ti 68.8(7) . . . . ?
C5 C2 N3 Ti -171.5(6) . . . . ?
C6 N1 P1 C1 -170.66(14) . . . . ?
C6 N1 P1 C14 -55.02(17) . . . . ?
C6 N1 P1 C20 67.29(16) . . . . ?
C6 N1 P1 Ti -165.33(18) . . . . ?
C7 C6 N1 P1 -16.5(2) . . . . ?
C7 C6 N1 Ti -178.08(13) . . . . ?
C8 C6 N1 P1 103.34(17) . . . . ?
C8 C6 N1 Ti -58.2(2) . . . . ?
C9 C6 N1 P1 -136.95(15) . . . . ?
C9 C6 N1 Ti 61.5(2) . . . . ?
C10 N2 P2 C1 167.05(14) . . . . ?
C10 N2 P2 C26 52.45(16) . . . . ?
C10 N2 P2 C32 -69.05(16) . . . . ?
C10 N2 P2 Ti 164.12(18) . . . . ?
C11 C10 N2 P2 137.93(14) . . . . ?
C11 C10 N2 Ti -62.10(19) . . . . ?
C12 C10 N2 P2 -102.94(17) . . . . ?
C12 C10 N2 Ti 57.0(2) . . . . ?
C13 C10 N2 P2 16.7(2) . . . . ?
C13 C10 N2 Ti 176.64(12) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C15 C14 P1 C1 -141.60(16) . . . . ?
C15 C14 P1 C20 -22.14(19) . . . . ?
C15 C14 P1 N1 103.73(17) . . . . ?
C15 C14 P1 Ti 152.98(14) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C19 C14 C15 C16 -1.3(3) . . . . ?
C19 C14 P1 C1 43.58(17) . . . . ?
C19 C14 P1 C20 163.05(15) . . . . ?
C19 C14 P1 N1 -71.08(17) . . . . ?
C19 C14 P1 Ti -21.83(18) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C21 C20 P1 C1 75.64(17) . . . . ?
C21 C20 P1 C14 -40.23(17) . . . . ?
C21 C20 P1 N1 -166.36(14) . . . . ?
C21 C20 P1 Ti 145.44(12) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
C25 C20 P1 C1 -96.36(16) . . . . ?
C25 C20 P1 C14 147.77(15) . . . . ?
C25 C20 P1 N1 21.64(17) . . . . ?
C25 C20 P1 Ti -26.56(19) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C26 C31 C30 -1.3(3) . . . . ?
C27 C26 P2 C1 132.01(16) . . . . ?
C27 C26 P2 C32 11.78(18) . . . . ?
C27 C26 P2 N2 -113.21(17) . . . . ?
C27 C26 P2 Ti -162.67(14) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C31 C26 C27 C28 1.2(3) . . . . ?
C31 C26 P2 C1 -51.11(16) . . . . ?
C31 C26 P2 C32 -171.35(14) . . . . ?
C31 C26 P2 N2 63.66(16) . . . . ?
C31 C26 P2 Ti 14.20(17) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C33 C32 C37 C36 2.3(3) . . . . ?
C33 C32 P2 C1 114.90(15) . . . . ?
C33 C32 P2 C26 -129.84(15) . . . . ?
C33 C32 P2 N2 -4.91(17) . . . . ?
C33 C32 P2 Ti 43.78(18) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C35 C36 C37 C32 0.4(3) . . . . ?
C37 C32 C33 C34 -3.4(3) . . . . ?
C37 C32 P2 C1 -60.91(17) . . . . ?
C37 C32 P2 C26 54.34(16) . . . . ?
C37 C32 P2 N2 179.28(14) . . . . ?
C37 C32 P2 Ti -132.03(13) . . . . ?
P1 C1 P2 C26 -167.69(12) . . . . ?
P1 C1 P2 C32 -51.54(15) . . . . ?
P1 C1 P2 N2 72.50(13) . . . . ?
P1 C1 P2 Ti 74.84(11) . . . . ?
P1 C14 C15 C16 -176.01(17) . . . . ?
P1 C14 C19 C18 176.11(16) . . . . ?
P1 C20 C21 C22 -172.98(15) . . . . ?
P1 C20 C25 C24 171.79(15) . . . . ?
P2 C1 P1 C14 168.87(12) . . . . ?
P2 C1 P1 C20 52.71(15) . . . . ?
P2 C1 P1 N1 -70.39(13) . . . . ?
P2 C1 P1 Ti -74.62(11) . . . . ?
P2 C26 C27 C28 178.05(16) . . . . ?
P2 C26 C31 C30 -178.27(15) . . . . ?
P2 C32 C33 C34 -179.24(14) . . . . ?
P2 C32 C37 C36 178.23(15) . . . . ?
Ti C1 P1 C14 -116.51(7) . . . . ?
Ti C1 P1 C20 127.33(7) . . . . ?
Ti C1 P1 N1 4.24(7) . . . . ?
Ti C1 P2 C26 117.46(7) . . . . ?
Ti C1 P2 C32 -126.38(7) . . . . ?
Ti C1 P2 N2 -2.34(7) . . . . ?
Ti N1 P1 C1 -5.33(9) . . . . ?
Ti N1 P1 C14 110.31(9) . . . . ?
Ti N1 P1 C20 -127.38(8) . . . . ?
Ti N2 P2 C1 2.94(9) . . . . ?
Ti N2 P2 C26 -111.66(8) . . . . ?
Ti N2 P2 C32 126.83(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.443 0.500 0.500 246.9 62.1 ?
2 0.196 0.371 0.842 16.3 4.5 ?
3 0.804 0.629 0.158 16.3 4.5 ?

_vrf_PLAT601_4c                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of...
RESPONSE: During the refinement of the structure, 
electron density peaks were located close to an inversion center.
That were believed to be highly disordered solvent molecule.
Any attempts to model melecule being unsuccessful, the SQUEEZE
Procedure in PLATON (Spek, 2003) was used to removed this contribution to
 electron density in the final stages of refinement.
;

_database_code_depnum_ccdc_archive 'CCDC 987359'
