#------------------------------------------------------------------------------
#$Date: 2020-03-07 01:45:13 +0200 (Sat, 07 Mar 2020) $
#$Revision: 249144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134363
loop_
_publ_author_name
'Ramirez, Bianca L.'
'Lu, Connie C.'
_publ_section_title
;
 Rare-Earth Supported Nickel Catalysts for Alkyne Semihydrogenation:
 Chemo- and Regioselectivity Impacted by the Lewis Acidity and Size of the
 Support.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00905
_journal_year                    2020
_chemical_formula_moiety         'C43 H71 N3 Ni O P3 Y'
_chemical_formula_sum            'C43 H71 N3 Ni O P3 Y'
_chemical_formula_weight         886.55
_chemical_name_common            17034_NiYL3THF
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.4220(10)
_cell_angle_beta                 92.5660(10)
_cell_angle_gamma                114.5710(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9384(4)
_cell_length_b                   12.4594(4)
_cell_length_c                   20.0961(7)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.32
_cell_volume                     2479.05(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle Rev. 712 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      126(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.221
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6647
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8380
_reflns_number_total             10522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00905_si_001.cif
_cod_data_source_block           17034_Complex-7-THF
_cod_database_code               4134363
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Y1 Y 0.63223(2) 0.36858(2) 0.74982(2) 0.01624(5) Uani 1 1 d . . . . .
C1 C 0.3675(2) 0.53672(17) 0.81136(10) 0.0202(4) Uani 1 1 d . . . . .
H1 H 0.400737 0.565876 0.856326 0.024 Uiso 1 1 calc R U . . .
O1 O 0.69264(15) 0.53197(12) 0.68166(7) 0.0261(3) Uani 1 1 d . . . . .
Ni1 Ni 0.63232(2) 0.21763(2) 0.83303(2) 0.01516(6) Uani 1 1 d . . . . .
P1 P 0.55812(5) 0.30337(4) 0.91098(2) 0.01633(11) Uani 1 1 d . . . . .
N1 N 0.47976(16) 0.40048(14) 0.80820(8) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.39785(19) 0.44760(17) 0.77980(10) 0.0181(4) Uani 1 1 d . . . . .
P2 P 0.49464(5) 0.07379(4) 0.76197(2) 0.01843(11) Uani 1 1 d . . . . .
C2 C 0.2890(2) 0.58210(18) 0.77692(11) 0.0249(5) Uani 1 1 d . . . . .
H2 H 0.269360 0.641980 0.799005 0.030 Uiso 1 1 calc R U . . .
N2 N 0.54319(17) 0.22169(14) 0.66044(8) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.83716(16) 0.49254(13) 0.80608(8) 0.0182(4) Uani 1 1 d . . . . .
C3 C 0.2391(2) 0.54263(18) 0.71172(11) 0.0280(5) Uani 1 1 d . . . . .
H3 H 0.186774 0.575560 0.688800 0.034 Uiso 1 1 calc R U . . .
P3 P 0.84794(5) 0.28001(4) 0.82007(2) 0.01724(11) Uani 1 1 d . . . . .
C4 C 0.2665(2) 0.45385(18) 0.67994(11) 0.0271(5) Uani 1 1 d . . . . .
H4 H 0.232480 0.425472 0.634971 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3430(2) 0.40669(18) 0.71358(10) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.359132 0.344852 0.691398 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5085(2) 0.41950(17) 0.88071(9) 0.0202(4) Uani 1 1 d . . . . .
H7A H 0.427604 0.416057 0.902375 0.024 Uiso 1 1 calc R U . . .
H7B H 0.582521 0.498879 0.892782 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6608(2) 0.38355(18) 0.98933(9) 0.0212(4) Uani 1 1 d . . . . .
H8 H 0.606955 0.417250 1.015194 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6914(2) 0.3000(2) 1.03281(10) 0.0291(5) Uani 1 1 d . . . . .
H9A H 0.737665 0.260650 1.007204 0.044 Uiso 1 1 calc R U . . .
H9B H 0.606874 0.240244 1.046599 0.044 Uiso 1 1 calc R U . . .
H9C H 0.749235 0.345346 1.072518 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7928(2) 0.48584(19) 0.97603(10) 0.0285(5) Uani 1 1 d . . . . .
H10A H 0.848847 0.454815 0.951981 0.043 Uiso 1 1 calc R U . . .
H10B H 0.840826 0.527829 1.018637 0.043 Uiso 1 1 calc R U . . .
H10C H 0.773542 0.540627 0.948936 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3944(2) 0.20222(18) 0.94221(10) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.324290 0.188125 0.904991 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3490(2) 0.2526(2) 1.00316(10) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.353044 0.330704 0.994830 0.041 Uiso 1 1 calc R U . . .
H13B H 0.408687 0.260207 1.042715 0.041 Uiso 1 1 calc R U . . .
H13C H 0.256269 0.199123 1.010792 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3885(2) 0.07999(19) 0.95420(11) 0.0316(5) Uani 1 1 d . . . . .
H12A H 0.295987 0.026282 0.962103 0.047 Uiso 1 1 calc R U . . .
H12B H 0.448916 0.086971 0.993320 0.047 Uiso 1 1 calc R U . . .
H12C H 0.416663 0.048469 0.914840 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5254(2) 0.10185(17) 0.67398(9) 0.0204(4) Uani 1 1 d . . . . .
H20A H 0.607217 0.091234 0.662964 0.024 Uiso 1 1 calc R U . . .
H20B H 0.448373 0.043217 0.644808 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3073(2) 0.01057(18) 0.76276(11) 0.0256(5) Uani 1 1 d . . . . .
H21 H 0.286444 -0.006981 0.809902 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2565(2) 0.1038(2) 0.74632(12) 0.0331(5) Uani 1 1 d . . . . .
H22A H 0.268166 0.119378 0.699259 0.050 Uiso 1 1 calc R U . . .
H22B H 0.308053 0.177110 0.774790 0.050 Uiso 1 1 calc R U . . .
H22C H 0.160800 0.074644 0.754345 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2256(2) -0.1052(2) 0.71901(12) 0.0372(6) Uani 1 1 d . . . . .
H23A H 0.247945 -0.094148 0.672490 0.056 Uiso 1 1 calc R U . . .
H23B H 0.129129 -0.126953 0.721824 0.056 Uiso 1 1 calc R U . . .
H23C H 0.247735 -0.168410 0.734803 0.056 Uiso 1 1 calc R U . . .
C24 C 0.5432(2) -0.05220(18) 0.77268(10) 0.0278(5) Uani 1 1 d . . . . .
H24 H 0.643594 -0.013868 0.781195 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4925(2) -0.11163(19) 0.83561(11) 0.0332(5) Uani 1 1 d . . . . .
H25A H 0.393802 -0.144216 0.832949 0.050 Uiso 1 1 calc R U . . .
H25B H 0.529564 -0.053410 0.874486 0.050 Uiso 1 1 calc R U . . .
H25C H 0.521173 -0.175776 0.840161 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5162(2) -0.14163(18) 0.71195(10) 0.0310(5) Uani 1 1 d . . . . .
H26A H 0.418860 -0.182851 0.700362 0.047 Uiso 1 1 calc R U . . .
H26B H 0.551830 -0.199368 0.722713 0.047 Uiso 1 1 calc R U . . .
H26C H 0.560620 -0.099845 0.673959 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8828(2) 0.61233(17) 0.82518(9) 0.0189(4) Uani 1 1 d . . . . .
C27 C 0.7914(2) 0.66646(17) 0.82338(10) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.699763 0.619699 0.808294 0.027 Uiso 1 1 calc R U . . .
C31 C 1.0161(2) 0.68731(18) 0.84952(10) 0.0250(5) Uani 1 1 d . . . . .
H31 H 1.081471 0.655658 0.851880 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8319(2) 0.78510(18) 0.84291(11) 0.0290(5) Uani 1 1 d . . . . .
H28 H 0.768159 0.818421 0.839988 0.035 Uiso 1 1 calc R U . . .
C30 C 1.0547(2) 0.80565(19) 0.87009(11) 0.0328(5) Uani 1 1 d . . . . .
H30 H 1.145319 0.852785 0.886843 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9640(2) 0.85671(19) 0.86673(12) 0.0348(6) Uani 1 1 d . . . . .
H29 H 0.991350 0.938223 0.880303 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9343(2) 0.44415(16) 0.82473(10) 0.0202(4) Uani 1 1 d . . . . .
H33A H 0.974716 0.475606 0.870749 0.024 Uiso 1 1 calc R U . . .
H33B H 1.007706 0.468705 0.794065 0.024 Uiso 1 1 calc R U . . .
C34 C 0.9286(2) 0.24562(17) 0.74638(10) 0.0212(4) Uani 1 1 d . . . . .
H34 H 1.028362 0.287382 0.756910 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8954(2) 0.11432(18) 0.73040(10) 0.0274(5) Uani 1 1 d . . . . .
H35A H 0.799942 0.071603 0.714711 0.041 Uiso 1 1 calc R U . . .
H35B H 0.913535 0.081322 0.770773 0.041 Uiso 1 1 calc R U . . .
H35C H 0.951290 0.105987 0.695469 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8951(2) 0.29751(19) 0.68475(10) 0.0269(5) Uani 1 1 d . . . . .
H36A H 0.944011 0.285160 0.647504 0.040 Uiso 1 1 calc R U . . .
H36B H 0.921983 0.382561 0.694825 0.040 Uiso 1 1 calc R U . . .
H36C H 0.797944 0.258070 0.672433 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9324(2) 0.24467(17) 0.89276(10) 0.0211(4) Uani 1 1 d . . . . .
H37 H 0.934851 0.300703 0.931096 0.025 Uiso 1 1 calc R U . . .
C38 C 0.8472(2) 0.12029(18) 0.91327(11) 0.0304(5) Uani 1 1 d . . . . .
H38A H 0.754683 0.111046 0.918241 0.046 Uiso 1 1 calc R U . . .
H38B H 0.885832 0.109332 0.955890 0.046 Uiso 1 1 calc R U . . .
H38C H 0.846555 0.060964 0.878806 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0794(2) 0.2655(2) 0.88569(11) 0.0290(5) Uani 1 1 d . . . . .
H39A H 1.082649 0.207585 0.851395 0.044 Uiso 1 1 calc R U . . .
H39B H 1.119034 0.256400 0.928513 0.044 Uiso 1 1 calc R U . . .
H39C H 1.130471 0.345709 0.872629 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6358(2) 0.61680(19) 0.66805(11) 0.0296(5) Uani 1 1 d . . . . .
H40A H 0.598297 0.637003 0.708403 0.036 Uiso 1 1 calc R U . . .
H40B H 0.563416 0.584066 0.631352 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7529(3) 0.7242(2) 0.64819(12) 0.0396(6) Uani 1 1 d . . . . .
H41A H 0.807712 0.775229 0.687925 0.048 Uiso 1 1 calc R U . . .
H41B H 0.721881 0.771528 0.619680 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8315(3) 0.6687(2) 0.60945(13) 0.0457(7) Uani 1 1 d . . . . .
H42A H 0.790678 0.640334 0.563214 0.055 Uiso 1 1 calc R U . . .
H42B H 0.926850 0.725428 0.607954 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8198(2) 0.5665(2) 0.64972(12) 0.0379(6) Uani 1 1 d . . . . .
H43A H 0.818643 0.499538 0.620218 0.046 Uiso 1 1 calc R U . . .
H43B H 0.896664 0.591384 0.683851 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5476(13) 0.3458(14) 0.5665(10) 0.022(2) Uani 0.503(7) 1 d . . P A 1
H14 H 0.538220 0.402992 0.596759 0.027 Uiso 0.503(7) 1 calc R U P A 1
C15 C 0.5607(8) 0.3671(10) 0.5007(6) 0.0284(16) Uani 0.503(7) 1 d . . P A 1
H15 H 0.553255 0.435401 0.486071 0.034 Uiso 0.503(7) 1 calc R U P A 1
C16 C 0.5849(9) 0.2912(12) 0.4542(7) 0.0295(18) Uani 0.503(7) 1 d . . P A 1
H16 H 0.594200 0.307762 0.408647 0.035 Uiso 0.503(7) 1 calc R U P A 1
C17 C 0.5950(16) 0.190(2) 0.4762(13) 0.027(3) Uani 0.503(7) 1 d . . P A 1
H17 H 0.617747 0.140421 0.446462 0.032 Uiso 0.503(7) 1 calc R U P A 1
C18 C 0.5707(2) 0.16334(18) 0.54394(10) 0.0284(5) Uani 0.503(7) 1 d . . P A 1
H18 H 0.570142 0.091040 0.556842 0.034 Uiso 0.503(7) 1 calc R U P A 1
C19 C 0.5475(2) 0.23742(17) 0.59257(10) 0.0231(5) Uani 0.503(7) 1 d . . P A 1
C14' C 0.5080(13) 0.3209(13) 0.5702(10) 0.022(2) Uani 0.497(7) 1 d . . P A 2
H14' H 0.480900 0.365614 0.601281 0.027 Uiso 0.497(7) 1 calc R U P A 2
C15' C 0.5068(9) 0.3414(10) 0.5033(6) 0.0284(16) Uani 0.497(7) 1 d . . P A 2
H15' H 0.487976 0.405150 0.489869 0.034 Uiso 0.497(7) 1 calc R U P A 2
C16' C 0.5324(9) 0.2712(12) 0.4566(7) 0.0295(18) Uani 0.497(7) 1 d . . P A 2
H16' H 0.533388 0.285263 0.410634 0.035 Uiso 0.497(7) 1 calc R U P A 2
C17' C 0.5564(16) 0.181(2) 0.4783(13) 0.027(3) Uani 0.497(7) 1 d . . P A 2
H17' H 0.563670 0.125486 0.445729 0.032 Uiso 0.497(7) 1 calc R U P A 2
C18' C 0.5707(2) 0.16334(18) 0.54394(10) 0.0284(5) Uani 0.497(7) 1 d . . P A 2
H18' H 0.595758 0.102612 0.556635 0.034 Uiso 0.497(7) 1 calc R U P A 2
C19' C 0.5475(2) 0.23742(17) 0.59257(10) 0.0231(5) Uani 0.497(7) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 N3 104.16(6) . . ?
N1 Y1 N2 115.23(6) . . ?
N3 Y1 N2 140.47(5) . . ?
N1 Y1 O1 99.07(5) . . ?
N3 Y1 O1 81.23(5) . . ?
N2 Y1 O1 95.30(5) . . ?
N1 Y1 Ni1 88.76(4) . . ?
N3 Y1 Ni1 84.79(4) . . ?
N2 Y1 Ni1 92.55(4) . . ?
O1 Y1 Ni1 165.28(4) . . ?
N1 Y1 P3 121.57(4) . . ?
N3 Y1 P3 54.99(4) . . ?
N2 Y1 P3 98.79(4) . . ?
O1 Y1 P3 124.53(4) . . ?
Ni1 Y1 P3 41.591(11) . . ?
N1 Y1 P2 94.67(4) . . ?
N3 Y1 P2 121.68(4) . . ?
N2 Y1 P2 54.03(4) . . ?
O1 Y1 P2 149.33(4) . . ?
Ni1 Y1 P2 40.427(11) . . ?
P3 Y1 P2 68.002(13) . . ?
C2 C1 C6 120.24(19) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C40 O1 C43 108.69(15) . . ?
C40 O1 Y1 134.02(12) . . ?
C43 O1 Y1 117.03(11) . . ?
P2 Ni1 P3 116.81(2) . . ?
P2 Ni1 P1 121.88(2) . . ?
P3 Ni1 P1 121.23(2) . . ?
P2 Ni1 Y1 89.344(16) . . ?
P3 Ni1 Y1 86.619(15) . . ?
P1 Ni1 Y1 91.040(15) . . ?
C8 P1 C7 100.00(9) . . ?
C8 P1 C11 102.83(9) . . ?
C7 P1 C11 99.46(9) . . ?
C8 P1 Ni1 123.09(6) . . ?
C7 P1 Ni1 114.04(6) . . ?
C11 P1 Ni1 114.03(6) . . ?
C6 N1 C7 117.77(15) . . ?
C6 N1 Y1 121.06(12) . . ?
C7 N1 Y1 116.05(11) . . ?
N1 C6 C5 118.07(17) . . ?
N1 C6 C1 124.97(18) . . ?
C5 C6 C1 116.94(17) . . ?
C20 P2 C21 103.99(10) . . ?
C20 P2 C24 102.36(9) . . ?
C21 P2 C24 106.29(10) . . ?
C20 P2 Ni1 113.49(7) . . ?
C21 P2 Ni1 123.64(7) . . ?
C24 P2 Ni1 104.93(7) . . ?
C20 P2 Y1 71.15(6) . . ?
C21 P2 Y1 112.41(6) . . ?
C24 P2 Y1 141.21(8) . . ?
Ni1 P2 Y1 50.229(12) . . ?
C3 C2 C1 121.78(19) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C19' N2 C20 112.04(15) . . ?
C19 N2 C20 112.04(15) . . ?
C19' N2 Y1 127.38(12) . . ?
C19 N2 Y1 127.38(12) . . ?
C20 N2 Y1 116.72(11) . . ?
C32 N3 C33 113.35(16) . . ?
C32 N3 Y1 127.29(12) . . ?
C33 N3 Y1 119.35(11) . . ?
C2 C3 C4 118.92(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C33 P3 C37 102.43(9) . . ?
C33 P3 C34 98.62(9) . . ?
C37 P3 C34 103.77(9) . . ?
C33 P3 Ni1 111.84(6) . . ?
C37 P3 Ni1 109.63(7) . . ?
C34 P3 Ni1 127.53(7) . . ?
C33 P3 Y1 73.81(6) . . ?
C37 P3 Y1 153.78(6) . . ?
C34 P3 Y1 102.45(6) . . ?
Ni1 P3 Y1 51.790(12) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.94(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N1 C7 P1 109.78(12) . . ?
N1 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
P1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C10 C8 C9 109.18(17) . . ?
C10 C8 P1 112.53(14) . . ?
C9 C8 P1 111.41(14) . . ?
C10 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
P1 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.27(17) . . ?
C12 C11 P1 112.91(14) . . ?
C13 C11 P1 115.84(15) . . ?
C12 C11 H11 105.6 . . ?
C13 C11 H11 105.6 . . ?
P1 C11 H11 105.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C20 P2 112.05(12) . . ?
N2 C20 H20A 109.2 . . ?
P2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
P2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C23 109.76(18) . . ?
C22 C21 P2 110.10(15) . . ?
C23 C21 P2 117.23(15) . . ?
C22 C21 H21 106.4 . . ?
C23 C21 H21 106.4 . . ?
P2 C21 H21 106.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 112.46(18) . . ?
C25 C24 P2 111.59(14) . . ?
C26 C24 P2 117.21(15) . . ?
C25 C24 H24 104.7 . . ?
C26 C24 H24 104.7 . . ?
P2 C24 H24 104.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C32 C31 124.62(17) . . ?
N3 C32 C27 119.91(18) . . ?
C31 C32 C27 115.43(18) . . ?
C28 C27 C32 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C32 C27 H27 119.0 . . ?
C30 C31 C32 122.02(19) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C29 C28 118.0(2) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
N3 C33 P3 109.78(13) . . ?
N3 C33 H33A 109.7 . . ?
P3 C33 H33A 109.7 . . ?
N3 C33 H33B 109.7 . . ?
P3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C36 C34 C35 110.29(17) . . ?
C36 C34 P3 110.03(13) . . ?
C35 C34 P3 115.32(14) . . ?
C36 C34 H34 106.9 . . ?
C35 C34 H34 106.9 . . ?
P3 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.91(16) . . ?
C38 C37 P3 111.31(14) . . ?
C39 C37 P3 115.55(14) . . ?
C38 C37 H37 105.7 . . ?
C39 C37 H37 105.7 . . ?
P3 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 104.72(17) . . ?
O1 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C40 C41 C42 102.12(19) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 102.47(18) . . ?
C43 C42 H42A 111.3 . . ?
C41 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
O1 C43 C42 106.01(17) . . ?
O1 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
O1 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C15 C14 C19 122.7(15) . . ?
C15 C14 H14 118.7 . . ?
C19 C14 H14 118.7 . . ?
C14 C15 C16 121.9(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.6(15) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 119.3(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 124.0(10) . . ?
C19 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N2 C19 C18 124.77(17) . . ?
N2 C19 C14 121.4(8) . . ?
C18 C19 C14 113.3(8) . . ?
C19' C14' C15' 121.6(15) . . ?
C19' C14' H14' 119.2 . . ?
C15' C14' H14' 119.2 . . ?
C16' C15' C14' 120.6(13) . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' H15' 119.7 . . ?
C17' C16' C15' 117.3(16) . . ?
C17' C16' H16' 121.4 . . ?
C15' C16' H16' 121.4 . . ?
C16' C17' C18' 124.1(19) . . ?
C16' C17' H17' 118.0 . . ?
C18' C17' H17' 118.0 . . ?
C17' C18' C19' 118.6(10) . . ?
C17' C18' H18' 120.7 . . ?
C19' C18' H18' 120.7 . . ?
C14' C19' N2 117.4(9) . . ?
C14' C19' C18' 117.2(9) . . ?
N2 C19' C18' 124.77(17) . . ?
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
Y1 N1 2.2330(15) . ?
Y1 N3 2.3181(16) . ?
Y1 N2 2.3438(16) . ?
Y1 O1 2.3984(13) . ?
Y1 Ni1 2.5905(3) . ?
Y1 P3 3.2911(5) . ?
Y1 P2 3.3701(5) . ?
C1 C2 1.390(3) . ?
C1 C6 1.410(3) . ?
C1 H1 0.9500 . ?
O1 C40 1.464(2) . ?
O1 C43 1.465(3) . ?
Ni1 P2 2.1856(6) . ?
Ni1 P3 2.1885(6) . ?
Ni1 P1 2.2111(5) . ?
P1 C8 1.860(2) . ?
P1 C7 1.8671(18) . ?
P1 C11 1.872(2) . ?
N1 C6 1.380(2) . ?
N1 C7 1.461(2) . ?
C6 C5 1.408(3) . ?
P2 C20 1.8416(19) . ?
P2 C21 1.866(2) . ?
P2 C24 1.8754(19) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
N2 C19' 1.389(2) . ?
N2 C19 1.389(2) . ?
N2 C20 1.467(2) . ?
N3 C32 1.385(2) . ?
N3 C33 1.469(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
P3 C33 1.856(2) . ?
P3 C37 1.8641(19) . ?
P3 C34 1.8737(19) . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.525(3) . ?
C8 C9 1.527(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(3) . ?
C11 C13 1.538(3) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(3) . ?
C21 C23 1.536(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.513(3) . ?
C24 C26 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C31 1.410(3) . ?
C32 C27 1.419(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C31 C30 1.384(3) . ?
C31 H31 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C30 C29 1.385(3) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.529(3) . ?
C34 C35 1.531(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(3) . ?
C37 C39 1.534(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.509(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.522(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.512(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C14 C15 1.37(2) . ?
C14 C19 1.476(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(3) . ?
C18 H18 0.9500 . ?
C14' C19' 1.37(2) . ?
C14' C15' 1.38(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.362(19) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.35(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.36(3) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.407(3) . ?
C18' H18' 0.9500 . ?
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
C7 N1 C6 C5 -164.86(18) . . . . ?
Y1 N1 C6 C5 41.4(2) . . . . ?
C7 N1 C6 C1 17.1(3) . . . . ?
Y1 N1 C6 C1 -136.60(17) . . . . ?
C2 C1 C6 N1 176.78(19) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
N1 C6 C5 C4 -176.17(19) . . . . ?
C1 C6 C5 C4 2.0(3) . . . . ?
C6 N1 C7 P1 157.35(14) . . . . ?
Y1 N1 C7 P1 -47.64(16) . . . . ?
C8 P1 C7 N1 154.84(14) . . . . ?
C11 P1 C7 N1 -100.22(15) . . . . ?
Ni1 P1 C7 N1 21.55(16) . . . . ?
C7 P1 C8 C10 -68.87(15) . . . . ?
C11 P1 C8 C10 -171.07(14) . . . . ?
Ni1 P1 C8 C10 58.62(16) . . . . ?
C7 P1 C8 C9 168.13(15) . . . . ?
C11 P1 C8 C9 65.93(15) . . . . ?
Ni1 P1 C8 C9 -64.38(16) . . . . ?
C8 P1 C11 C12 -92.46(15) . . . . ?
C7 P1 C11 C12 164.92(15) . . . . ?
Ni1 P1 C11 C12 43.15(16) . . . . ?
C8 P1 C11 C13 36.04(16) . . . . ?
C7 P1 C11 C13 -66.57(16) . . . . ?
Ni1 P1 C11 C13 171.65(12) . . . . ?
C19' N2 C20 P2 -171.56(14) . . . . ?
C19 N2 C20 P2 -171.56(14) . . . . ?
Y1 N2 C20 P2 28.88(17) . . . . ?
C21 P2 C20 N2 90.79(15) . . . . ?
C24 P2 C20 N2 -158.69(14) . . . . ?
Ni1 P2 C20 N2 -46.17(15) . . . . ?
Y1 P2 C20 N2 -18.48(12) . . . . ?
C20 P2 C21 C22 -65.91(16) . . . . ?
C24 P2 C21 C22 -173.54(14) . . . . ?
Ni1 P2 C21 C22 65.34(16) . . . . ?
Y1 P2 C21 C22 9.17(16) . . . . ?
C20 P2 C21 C23 60.47(18) . . . . ?
C24 P2 C21 C23 -47.16(18) . . . . ?
Ni1 P2 C21 C23 -168.28(13) . . . . ?
Y1 P2 C21 C23 135.55(15) . . . . ?
C20 P2 C24 C25 -165.13(16) . . . . ?
C21 P2 C24 C25 -56.35(18) . . . . ?
Ni1 P2 C24 C25 76.13(17) . . . . ?
Y1 P2 C24 C25 119.66(15) . . . . ?
C20 P2 C24 C26 -33.4(2) . . . . ?
C21 P2 C24 C26 75.37(19) . . . . ?
Ni1 P2 C24 C26 -152.15(16) . . . . ?
Y1 P2 C24 C26 -108.63(18) . . . . ?
C33 N3 C32 C31 10.5(3) . . . . ?
Y1 N3 C32 C31 -169.19(15) . . . . ?
C33 N3 C32 C27 -166.97(17) . . . . ?
Y1 N3 C32 C27 13.3(2) . . . . ?
N3 C32 C27 C28 179.01(18) . . . . ?
C31 C32 C27 C28 1.3(3) . . . . ?
N3 C32 C31 C30 -177.68(19) . . . . ?
C27 C32 C31 C30 -0.1(3) . . . . ?
C32 C27 C28 C29 -1.4(3) . . . . ?
C32 C31 C30 C29 -1.0(3) . . . . ?
C31 C30 C29 C28 0.9(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C32 N3 C33 P3 163.52(13) . . . . ?
Y1 N3 C33 P3 -16.74(17) . . . . ?
C37 P3 C33 N3 -142.59(13) . . . . ?
C34 P3 C33 N3 111.16(14) . . . . ?
Ni1 P3 C33 N3 -25.27(15) . . . . ?
Y1 P3 C33 N3 10.61(11) . . . . ?
C33 P3 C34 C36 -61.34(16) . . . . ?
C37 P3 C34 C36 -166.48(14) . . . . ?
Ni1 P3 C34 C36 64.88(16) . . . . ?
Y1 P3 C34 C36 13.87(15) . . . . ?
C33 P3 C34 C35 173.15(15) . . . . ?
C37 P3 C34 C35 68.00(16) . . . . ?
Ni1 P3 C34 C35 -60.64(16) . . . . ?
Y1 P3 C34 C35 -111.65(14) . . . . ?
C33 P3 C37 C38 160.64(14) . . . . ?
C34 P3 C37 C38 -97.12(15) . . . . ?
Ni1 P3 C37 C38 41.75(15) . . . . ?
Y1 P3 C37 C38 82.1(2) . . . . ?
C33 P3 C37 C39 -70.28(16) . . . . ?
C34 P3 C37 C39 31.96(17) . . . . ?
Ni1 P3 C37 C39 170.83(13) . . . . ?
Y1 P3 C37 C39 -148.82(12) . . . . ?
C43 O1 C40 C41 -19.0(2) . . . . ?
Y1 O1 C40 C41 154.70(15) . . . . ?
O1 C40 C41 C42 36.1(2) . . . . ?
C40 C41 C42 C43 -39.2(3) . . . . ?
C40 O1 C43 C42 -6.0(2) . . . . ?
Y1 O1 C43 C42 179.04(15) . . . . ?
C41 C42 C43 O1 28.2(3) . . . . ?
C19 C14 C15 C16 -4.8(15) . . . . ?
C14 C15 C16 C17 0.4(14) . . . . ?
C15 C16 C17 C18 4.5(18) . . . . ?
C16 C17 C18 C19 -5.5(18) . . . . ?
C20 N2 C19 C18 -17.0(3) . . . . ?
Y1 N2 C19 C18 139.90(18) . . . . ?
C20 N2 C19 C14 172.3(6) . . . . ?
Y1 N2 C19 C14 -30.8(6) . . . . ?
C17 C18 C19 N2 -170.1(9) . . . . ?
C17 C18 C19 C14 1.3(10) . . . . ?
C15 C14 C19 N2 175.6(8) . . . . ?
C15 C14 C19 C18 3.8(12) . . . . ?
C19' C14' C15' C16' 6.4(14) . . . . ?
C14' C15' C16' C17' 1.1(14) . . . . ?
C15' C16' C17' C18' -7(2) . . . . ?
C16' C17' C18' C19' 5.9(19) . . . . ?
C15' C14' C19' N2 -179.0(7) . . . . ?
C15' C14' C19' C18' -7.7(11) . . . . ?
C20 N2 C19' C14' 153.6(6) . . . . ?
Y1 N2 C19' C14' -49.6(6) . . . . ?
C20 N2 C19' C18' -17.0(3) . . . . ?
Y1 N2 C19' C18' 139.90(18) . . . . ?
C17' C18' C19' C14' 1.7(11) . . . . ?
C17' C18' C19' N2 172.3(9) . . . . ?
