#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:05:50 +0300 (Fri, 05 May 2023) $
#$Revision: 283168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568683.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_1568683
loop_
_publ_author_name
'Jena, Rashmi'
'Benner, Florian'
'Delano, 4th, Francis'
'Holmes, Daniel'
'McCracken, John'
'Demir, Selvan'
'Odom, Aaron L.'
_publ_section_title
;
 A rare isocyanide derived from an unprecedented neutral yttrium(ii)
 bis(amide) complex.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4257
_journal_page_last               4264
_journal_paper_doi               10.1039/d3sc00171g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C73 H100 N3 Y'
_chemical_formula_weight         1108.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3655(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.82162(15)
_cell_length_b                   28.6809(3)
_cell_length_c                   17.1150(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6509.78(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50292
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.267
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    1.564
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2392
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0411
_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)+(0.0357P)²+5.9830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11192
_reflns_number_total             12920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00171g2.cif
_cod_data_source_block           rj4_74_fast
_cod_depositor_comments
'Adding full bibliography for 1568682--1568684.cif.'
_cod_original_cell_volume        6509.79(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568683
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.78320(2) 0.40208(2) 0.85684(2) 0.01843(6) Uani 1 1 d . . . . .
N26 N 0.83691(12) 0.47954(6) 0.88457(9) 0.0138(3) Uani 1 1 d . . . . .
N003 N 0.83171(13) 0.37950(6) 0.74963(11) 0.0203(4) Uani 1 1 d . . . . .
N004 N 0.63372(13) 0.37318(7) 0.85557(11) 0.0200(4) Uani 1 1 d . . . . .
C005 C 0.86050(15) 0.31342(8) 0.91469(12) 0.0208(4) Uani 1 1 d . . . . .
C006 C 0.63971(17) 0.49191(8) 0.68698(13) 0.0261(5) Uani 1 1 d . . . . .
H006 H 0.6623 0.4875 0.6400 0.031 Uiso 1 1 calc R U . . .
C007 C 0.83929(16) 0.33274(8) 0.98332(12) 0.0231(4) Uani 1 1 d . . . . .
H007 H 0.7884 0.3186 1.0028 0.028 Uiso 1 1 calc R U . . .
C008 C 0.95629(15) 0.32147(7) 0.80793(12) 0.0198(4) Uani 1 1 d . . . . .
C009 C 0.43886(17) 0.27570(9) 0.72983(13) 0.0285(5) Uani 1 1 d . . . . .
H009 H 0.4275 0.3101 0.7234 0.034 Uiso 1 1 calc R U . . .
C00A C 0.93604(15) 0.33480(7) 0.88602(12) 0.0199(4) Uani 1 1 d . . . . .
C00B C 0.54665(19) 0.41514(8) 0.65375(14) 0.0293(5) Uani 1 1 d . . . . .
H00B H 0.5559 0.3862 0.6875 0.035 Uiso 1 1 calc R U . . .
C00C C 0.58539(16) 0.45614(8) 0.71059(13) 0.0224(4) Uani 1 1 d . . . . .
C00D C 0.72911(18) 0.45149(9) 0.37902(13) 0.0285(5) Uani 1 1 d . . . . .
H00D H 0.7443 0.4851 0.3929 0.034 Uiso 1 1 calc R U . . .
C00E C 0.92773(15) 0.34105(7) 0.66546(12) 0.0194(4) Uani 1 1 d . . . . .
C00F C 0.49221(15) 0.42611(7) 0.80782(12) 0.0187(4) Uani 1 1 d . . . . .
C00G C 0.76057(16) 0.37526(8) 0.45668(13) 0.0239(4) Uani 1 1 d . . . . .
H00G H 0.7137 0.3611 0.4114 0.029 Uiso 1 1 calc R U . . .
C00H C 0.46282(15) 0.34869(8) 0.85352(12) 0.0207(4) Uani 1 1 d . . . . .
C00I C 0.54418(16) 0.32586(8) 1.02712(13) 0.0227(4) Uani 1 1 d . . . . .
H00I H 0.5502 0.3573 1.0039 0.027 Uiso 1 1 calc R U . . .
C00J C 0.96469(16) 0.39219(8) 0.99534(12) 0.0220(4) Uani 1 1 d . . . . .
H00J H 0.9989 0.4190 1.0219 0.026 Uiso 1 1 calc R U . . .
C00K C 0.49360(16) 0.26615(8) 0.81914(13) 0.0226(4) Uani 1 1 d . . . . .
C00L C 0.38935(16) 0.43557(8) 0.79447(13) 0.0233(4) Uani 1 1 d . . . . .
H00L H 0.3641 0.4653 0.7743 0.028 Uiso 1 1 calc R U . . .
C00M C 0.63001(18) 0.32067(9) 1.10494(13) 0.0287(5) Uani 1 1 d . . . . .
H00A H 0.6319 0.3480 1.1396 0.043 Uiso 1 1 calc R U . . .
H00C H 0.6941 0.3181 1.0913 0.043 Uiso 1 1 calc R U . . .
H00E H 0.6194 0.2926 1.1340 0.043 Uiso 1 1 calc R U . . .
C00N C 0.86335(17) 0.39073(9) 1.09856(13) 0.0281(5) Uani 1 1 d . . . . .
H00N H 0.8235 0.3663 1.1175 0.034 Uiso 1 1 calc R U . . .
C00O C 0.90286(15) 0.34779(7) 0.73956(12) 0.0192(4) Uani 1 1 d . . . . .
C00P C 0.60012(19) 0.40805(11) 0.58776(15) 0.0380(6) Uani 1 1 d . . . . .
H00F H 0.5840 0.4340 0.5491 0.057 Uiso 1 1 calc R U . . .
H00H H 0.5775 0.3787 0.5590 0.057 Uiso 1 1 calc R U . . .
H00K H 0.6732 0.4068 0.6129 0.057 Uiso 1 1 calc R U . . .
C00Q C 0.53127(15) 0.38253(7) 0.83964(12) 0.0183(4) Uani 1 1 d . . . . .
C00R C 0.44384(18) 0.32423(9) 1.04861(15) 0.0312(5) Uani 1 1 d . . . . .
H00M H 0.4343 0.2931 1.0689 0.047 Uiso 1 1 calc R U . . .
H00O H 0.3884 0.3311 0.9999 0.047 Uiso 1 1 calc R U . . .
H00P H 0.4446 0.3474 1.0908 0.047 Uiso 1 1 calc R U . . .
C00S C 0.66216(16) 0.53389(8) 0.72941(14) 0.0257(5) Uani 1 1 d . . . . .
C00T C 0.55722(15) 0.46201(7) 0.78387(12) 0.0197(4) Uani 1 1 d . . . . .
C00U C 0.36098(15) 0.35921(8) 0.83861(13) 0.0235(4) Uani 1 1 d . . . . .
H00U H 0.3162 0.3362 0.8482 0.028 Uiso 1 1 calc R U . . .
C00V C 0.4351(2) 0.42046(14) 0.61121(18) 0.0581(10) Uani 1 1 d . . . . .
H00Q H 0.3979 0.4234 0.6520 0.087 Uiso 1 1 calc R U . . .
H00R H 0.4110 0.3930 0.5773 0.087 Uiso 1 1 calc R U . . .
H00S H 0.4242 0.4484 0.5769 0.087 Uiso 1 1 calc R U . . .
C00W C 0.97607(17) 0.44109(8) 0.65808(13) 0.0256(5) Uani 1 1 d . . . . .
H00W H 0.9898 0.4203 0.7069 0.031 Uiso 1 1 calc R U . . .
C00X C 0.58161(15) 0.50353(7) 0.82828(12) 0.0205(4) Uani 1 1 d . . . . .
C00Y C 0.80804(16) 0.34773(8) 0.52385(12) 0.0221(4) Uani 1 1 d . . . . .
C00Z C 0.50037(15) 0.30047(7) 0.87916(12) 0.0203(4) Uani 1 1 d . . . . .
C010 C 0.58377(16) 0.24518(8) 0.98244(13) 0.0222(4) Uani 1 1 d . . . . .
H010 H 0.6144 0.2380 1.0381 0.027 Uiso 1 1 calc R U . . .
C011 C 0.77959(17) 0.42273(8) 0.45390(13) 0.0248(5) Uani 1 1 d . . . . .
C012 C 0.62035(17) 0.16169(8) 0.94379(14) 0.0280(5) Uani 1 1 d . . . . .
H012 H 0.6557 0.1533 0.9022 0.034 Uiso 1 1 calc R U . . .
C013 C 0.32369(16) 0.40293(8) 0.80980(13) 0.0260(5) Uani 1 1 d . . . . .
H013 H 0.2543 0.4102 0.8009 0.031 Uiso 1 1 calc R U . . .
C014 C 1.03040(16) 0.28977(8) 0.80370(13) 0.0236(4) Uani 1 1 d . . . . .
H014 H 1.0653 0.2726 0.8507 0.028 Uiso 1 1 calc R U . . .
C015 C 1.00242(16) 0.30886(8) 0.66305(13) 0.0239(4) Uani 1 1 d . . . . .
H015 H 1.0189 0.3044 0.6133 0.029 Uiso 1 1 calc R U . . .
C016 C 0.88935(16) 0.37157(8) 1.02412(12) 0.0227(4) Uani 1 1 d . . . . .
C017 C 0.87645(15) 0.36902(7) 0.59145(12) 0.0201(4) Uani 1 1 d . . . . .
C018 C 0.55221(16) 0.51224(8) 0.90662(13) 0.0238(4) Uani 1 1 d . . . . .
H018 H 0.5323 0.4817 0.9258 0.029 Uiso 1 1 calc R U . . .
C019 C 0.84785(16) 0.44285(8) 0.52036(13) 0.0235(4) Uani 1 1 d . . . . .
H019 H 0.8617 0.4752 0.5190 0.028 Uiso 1 1 calc R U . . .
C01A C 0.63171(16) 0.53909(8) 0.79920(13) 0.0245(4) Uani 1 1 d . . . . .
H01A H 0.6452 0.5677 0.8284 0.029 Uiso 1 1 calc R U . . .
C01B C 0.99033(15) 0.37382(8) 0.92794(12) 0.0214(4) Uani 1 1 d . . . . .
C01C C 0.80555(17) 0.26840(8) 0.88033(13) 0.0252(5) Uani 1 1 d . . . . .
H01C H 0.7461 0.2660 0.9026 0.030 Uiso 1 1 calc R U . . .
C01D C 0.54450(15) 0.28962(7) 0.96180(12) 0.0207(4) Uani 1 1 d . . . . .
C01E C 0.46127(19) 0.54541(10) 0.89085(15) 0.0354(6) Uani 1 1 d . . . . .
H01B H 0.4763 0.5741 0.8656 0.053 Uiso 1 1 calc R U . . .
H01D H 0.4476 0.5529 0.9426 0.053 Uiso 1 1 calc R U . . .
H01E H 0.4020 0.5303 0.8544 0.053 Uiso 1 1 calc R U . . .
C01F C 0.89707(16) 0.41710(7) 0.58937(12) 0.0212(4) Uani 1 1 d . . . . .
C01G C 0.69701(19) 0.15639(9) 1.02682(16) 0.0341(5) Uani 1 1 d . . . . .
H01F H 0.7518 0.1789 1.0318 0.051 Uiso 1 1 calc R U . . .
H01G H 0.7246 0.1247 1.0324 0.051 Uiso 1 1 calc R U . . .
H01H H 0.6641 0.1622 1.0696 0.051 Uiso 1 1 calc R U . . .
C01H C 0.7734(2) 0.43908(10) 0.30917(14) 0.0362(6) Uani 1 1 d . . . . .
H01I H 0.8467 0.4435 0.3269 0.054 Uiso 1 1 calc R U . . .
H01J H 0.7439 0.4594 0.2624 0.054 Uiso 1 1 calc R U . . .
H01K H 0.7580 0.4065 0.2934 0.054 Uiso 1 1 calc R U . . .
C01I C 1.07468(19) 0.44635(10) 0.63507(16) 0.0376(6) Uani 1 1 d . . . . .
H01L H 1.0987 0.4155 0.6244 0.056 Uiso 1 1 calc R U . . .
H01M H 1.1254 0.4612 0.6800 0.056 Uiso 1 1 calc R U . . .
H01N H 1.0631 0.4657 0.5861 0.056 Uiso 1 1 calc R U . . .
C01J C 0.8734(2) 0.22669(9) 0.91414(16) 0.0389(6) Uani 1 1 d . . . . .
H01O H 0.9319 0.2270 0.8925 0.058 Uiso 1 1 calc R U . . .
H01P H 0.8354 0.1977 0.8979 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.8963 0.2286 0.9737 0.058 Uiso 1 1 calc R U . . .
C01K C 0.6152(2) 0.44563(11) 0.35340(17) 0.0410(6) Uani 1 1 d . . . . .
H01R H 0.5981 0.4134 0.3358 0.061 Uiso 1 1 calc R U . . .
H01S H 0.5851 0.4669 0.3083 0.061 Uiso 1 1 calc R U . . .
H01T H 0.5889 0.4528 0.3996 0.061 Uiso 1 1 calc R U . . .
C01L C 0.57964(16) 0.21075(8) 0.92392(13) 0.0240(4) Uani 1 1 d . . . . .
C01M C 1.08122(16) 0.39275(8) 0.90489(13) 0.0242(5) Uani 1 1 d . . . . .
H01U H 1.0784 0.3805 0.8496 0.029 Uiso 1 1 calc R U . . .
C01N C 0.63892(18) 0.53225(9) 0.97405(14) 0.0317(5) Uani 1 1 d . . . . .
H01V H 0.6992 0.5130 0.9802 0.048 Uiso 1 1 calc R U . . .
H01W H 0.6205 0.5324 1.0253 0.048 Uiso 1 1 calc R U . . .
H01X H 0.6528 0.5642 0.9600 0.048 Uiso 1 1 calc R U . . .
C01O C 0.9576(2) 0.40051(11) 1.16867(15) 0.0437(7) Uani 1 1 d . . . . .
H01Y H 0.9996 0.3724 1.1803 0.066 Uiso 1 1 calc R U . . .
H H 0.9377 0.4094 1.2172 0.066 Uiso 1 1 calc R U . . .
HA H 0.9959 0.4260 1.1535 0.066 Uiso 1 1 calc R U . . .
C01P C 1.08741(17) 0.44547(8) 0.90177(14) 0.0286(5) Uani 1 1 d . . . . .
H01Z H 1.0266 0.4576 0.8626 0.043 Uiso 1 1 calc R U . . .
HB H 1.1468 0.4545 0.8848 0.043 Uiso 1 1 calc R U . . .
HC H 1.0928 0.4584 0.9559 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.5335(2) 0.12693(8) 0.93390(16) 0.0345(5) Uani 1 1 d . . . . .
H01 H 0.5604 0.0951 0.9410 0.052 Uiso 1 1 calc R U . . .
HD H 0.4864 0.1301 0.8794 0.052 Uiso 1 1 calc R U . . .
HE H 0.4981 0.1333 0.9750 0.052 Uiso 1 1 calc R U . . .
C01R C 1.05362(17) 0.28308(8) 0.73065(13) 0.0257(5) Uani 1 1 d . . . . .
H1 H 1.1038 0.2612 0.7270 0.031 Uiso 1 1 calc R U . . .
C01S C 0.9409(2) 0.48809(9) 0.68192(15) 0.0359(6) Uani 1 1 d . . . . .
H2 H 0.9303 0.5098 0.6360 0.054 Uiso 1 1 calc R U . . .
HF H 0.9923 0.5007 0.7289 0.054 Uiso 1 1 calc R U . . .
HG H 0.8775 0.4839 0.6961 0.054 Uiso 1 1 calc R U . . .
C01T C 0.7859(2) 0.27298(9) 0.44174(15) 0.0329(5) Uani 1 1 d . . . . .
H3 H 0.7345 0.2871 0.3964 0.049 Uiso 1 1 calc R U . . .
HH H 0.7726 0.2395 0.4440 0.049 Uiso 1 1 calc R U . . .
HI H 0.8527 0.2776 0.4337 0.049 Uiso 1 1 calc R U . . .
C01U C 1.17500(17) 0.37210(9) 0.96566(16) 0.0331(5) Uani 1 1 d . . . . .
H4 H 1.1793 0.3834 1.0206 0.050 Uiso 1 1 calc R U . . .
HJ H 1.2354 0.3817 0.9506 0.050 Uiso 1 1 calc R U . . .
HK H 1.1702 0.3380 0.9647 0.050 Uiso 1 1 calc R U . . .
C01V C 0.76460(19) 0.26444(9) 0.78817(14) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.7293 0.2933 0.7662 0.048 Uiso 1 1 calc R U . . .
HL H 0.7176 0.2382 0.7745 0.048 Uiso 1 1 calc R U . . .
HM H 0.8206 0.2593 0.7645 0.048 Uiso 1 1 calc R U . . .
C01W C 0.78267(17) 0.29596(8) 0.52176(13) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.8347 0.2805 0.5670 0.032 Uiso 1 1 calc R U . . .
C01X C 0.7504(2) 0.61309(10) 0.75489(18) 0.0461(7) Uani 1 1 d . . . . .
H7 H 0.6910 0.6288 0.7630 0.069 Uiso 1 1 calc R U . . .
HN H 0.7889 0.6351 0.7316 0.069 Uiso 1 1 calc R U . . .
HO H 0.7929 0.6017 0.8073 0.069 Uiso 1 1 calc R U . . .
C01Y C 0.53298(16) 0.22208(8) 0.84285(13) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.5279 0.1989 0.8023 0.029 Uiso 1 1 calc R U . . .
C01Z C 0.7972(3) 0.43303(12) 1.07588(18) 0.0520(8) Uani 1 1 d . . . . .
H9 H 0.8332 0.4573 1.0552 0.078 Uiso 1 1 calc R U . . .
HP H 0.7797 0.4446 1.1240 0.078 Uiso 1 1 calc R U . . .
HQ H 0.7354 0.4247 1.0337 0.078 Uiso 1 1 calc R U . . .
C020 C 0.6797(2) 0.28795(10) 0.5365(2) 0.0482(7) Uani 1 1 d . . . . .
H02A H 0.6800 0.3010 0.5895 0.072 Uiso 1 1 calc R U . . .
H02B H 0.6658 0.2544 0.5359 0.072 Uiso 1 1 calc R U . . .
H02C H 0.6273 0.3033 0.4935 0.072 Uiso 1 1 calc R U . . .
C021 C 0.3370(2) 0.25224(14) 0.7082(2) 0.0647(10) Uani 1 1 d . . . . .
H02D H 0.3460 0.2185 0.7153 0.097 Uiso 1 1 calc R U . . .
H02E H 0.3009 0.2591 0.6513 0.097 Uiso 1 1 calc R U . . .
H02F H 0.2980 0.2640 0.7438 0.097 Uiso 1 1 calc R U . . .
C022 C 0.7170(2) 0.57222(9) 0.69706(16) 0.0346(5) Uani 1 1 d . . . . .
H022 H 0.7786 0.5581 0.6871 0.042 Uiso 1 1 calc R U . . .
C023 C 0.4973(3) 0.26060(17) 0.67157(17) 0.0709(12) Uani 1 1 d . . . . .
H02G H 0.5615 0.2774 0.6841 0.106 Uiso 1 1 calc R U . . .
H02H H 0.4579 0.2676 0.6156 0.106 Uiso 1 1 calc R U . . .
H02I H 0.5103 0.2270 0.6772 0.106 Uiso 1 1 calc R U . . .
C025 C 0.6507(3) 0.58978(12) 0.61636(19) 0.0627(10) Uani 1 1 d . . . . .
H02J H 0.6277 0.5634 0.5795 0.094 Uiso 1 1 calc R U . . .
H02K H 0.6892 0.6114 0.5923 0.094 Uiso 1 1 calc R U . . .
H02L H 0.5921 0.6060 0.6250 0.094 Uiso 1 1 calc R U . . .
C5 C 0.8710(2) 0.51214(12) 0.89355(16) 0.0435(7) Uani 1 1 d . . . . .
H003 H 0.805(2) 0.3944(10) 0.7018(18) 0.039(8) Uiso 1 1 d . . . . .
H004 H 0.645(2) 0.3440(10) 0.8738(16) 0.032(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
N003 Y001 N004 112.32(7) . . ?
N003 Y001 N26 106.93(6) . . ?
N004 Y001 N26 126.54(6) . . ?
N003 Y001 C00A 63.78(6) . . ?
N004 Y001 C00A 113.43(7) . . ?
N26 Y001 C00A 115.87(6) . . ?
N003 Y001 C005 81.65(6) . . ?
N004 Y001 C005 85.79(6) . . ?
N26 Y001 C005 135.52(6) . . ?
C00A Y001 C005 29.07(6) . . ?
N003 Y001 C007 109.86(6) . . ?
N004 Y001 C007 78.60(6) . . ?
N26 Y001 C007 119.91(6) . . ?
C00A Y001 C007 50.24(6) . . ?
C005 Y001 C007 28.43(6) . . ?
N003 Y001 C01B 76.85(6) . . ?
N004 Y001 C01B 135.01(6) . . ?
N26 Y001 C01B 87.76(6) . . ?
C00A Y001 C01B 28.90(6) . . ?
C005 Y001 C01B 50.89(6) . . ?
C007 Y001 C01B 57.70(6) . . ?
N003 Y001 C00J 104.51(6) . . ?
N004 Y001 C00J 123.52(6) . . ?
N26 Y001 C00J 77.23(6) . . ?
C00A Y001 C00J 50.22(6) . . ?
C005 Y001 C00J 58.56(6) . . ?
C007 Y001 C00J 48.67(6) . . ?
C01B Y001 C00J 27.79(6) . . ?
N003 Y001 C016 122.06(6) . . ?
N004 Y001 C016 96.06(6) . . ?
N26 Y001 C016 92.40(6) . . ?
C00A Y001 C016 58.66(6) . . ?
C005 Y001 C016 50.17(6) . . ?
C007 Y001 C016 27.53(6) . . ?
C01B Y001 C016 49.29(6) . . ?
C00J Y001 C016 27.51(6) . . ?
C5 N26 Y001 170.38(19) . . ?
C00O N003 Y001 133.19(14) . . ?
C00O N003 H003 108.7(18) . . ?
Y001 N003 H003 117.9(18) . . ?
C00Q N004 Y001 145.40(15) . . ?
C00Q N004 H004 108.7(18) . . ?
Y001 N004 H004 105.9(18) . . ?
C007 C005 C00A 117.96(19) . . ?
C007 C005 C01C 117.20(18) . . ?
C00A C005 C01C 124.66(18) . . ?
C007 C005 Y001 77.90(13) . . ?
C00A C005 Y001 74.41(12) . . ?
C01C C005 Y001 121.81(14) . . ?
C00S C006 C00C 122.8(2) . . ?
C00S C006 H006 118.6 . . ?
C00C C006 H006 118.6 . . ?
C016 C007 C005 123.02(19) . . ?
C016 C007 Y001 79.33(13) . . ?
C005 C007 Y001 73.66(12) . . ?
C016 C007 H007 118.5 . . ?
C005 C007 H007 118.5 . . ?
Y001 C007 H007 119.3 . . ?
C014 C008 C00O 121.89(18) . . ?
C014 C008 C00A 122.90(19) . . ?
C00O C008 C00A 114.77(18) . . ?
C021 C009 C023 110.2(3) . . ?
C021 C009 C00K 109.3(2) . . ?
C023 C009 C00K 113.7(2) . . ?
C021 C009 H009 107.8 . . ?
C023 C009 H009 107.8 . . ?
C00K C009 H009 107.8 . . ?
C005 C00A C01B 120.17(18) . . ?
C005 C00A C008 122.95(19) . . ?
C01B C00A C008 116.61(18) . . ?
C005 C00A Y001 76.52(12) . . ?
C01B C00A Y001 79.18(12) . . ?
C008 C00A Y001 109.86(13) . . ?
C00V C00B C00C 110.8(2) . . ?
C00V C00B C00P 107.3(2) . . ?
C00C C00B C00P 114.7(2) . . ?
C00V C00B H00B 107.9 . . ?
C00C C00B H00B 107.9 . . ?
C00P C00B H00B 107.9 . . ?
C006 C00C C00T 118.1(2) . . ?
C006 C00C C00B 120.20(19) . . ?
C00T C00C C00B 121.29(19) . . ?
C011 C00D C01K 112.07(19) . . ?
C011 C00D C01H 110.07(19) . . ?
C01K C00D C01H 111.0(2) . . ?
C011 C00D H00D 107.8 . . ?
C01K C00D H00D 107.8 . . ?
C01H C00D H00D 107.8 . . ?
C015 C00E C00O 119.00(19) . . ?
C015 C00E C017 120.49(18) . . ?
C00O C00E C017 120.49(18) . . ?
C00L C00F C00Q 119.70(19) . . ?
C00L C00F C00T 118.79(18) . . ?
C00Q C00F C00T 121.44(17) . . ?
C011 C00G C00Y 122.2(2) . . ?
C011 C00G H00G 118.9 . . ?
C00Y C00G H00G 118.9 . . ?
C00U C00H C00Q 120.5(2) . . ?
C00U C00H C00Z 120.21(18) . . ?
C00Q C00H C00Z 119.15(18) . . ?
C00M C00I C01D 114.33(18) . . ?
C00M C00I C00R 108.80(18) . . ?
C01D C00I C00R 110.15(18) . . ?
C00M C00I H00I 107.8 . . ?
C01D C00I H00I 107.8 . . ?
C00R C00I H00I 107.8 . . ?
C01B C00J C016 121.0(2) . . ?
C01B C00J Y001 74.27(12) . . ?
C016 C00J Y001 76.97(12) . . ?
C01B C00J H00J 119.5 . . ?
C016 C00J H00J 119.5 . . ?
Y001 C00J H00J 120.3 . . ?
C01Y C00K C00Z 118.87(19) . . ?
C01Y C00K C009 119.9(2) . . ?
C00Z C00K C009 121.2(2) . . ?
C013 C00L C00F 122.0(2) . . ?
C013 C00L H00L 119.0 . . ?
C00F C00L H00L 119.0 . . ?
C00I C00M H00A 109.5 . . ?
C00I C00M H00C 109.5 . . ?
H00A C00M H00C 109.5 . . ?
C00I C00M H00E 109.5 . . ?
H00A C00M H00E 109.5 . . ?
H00C C00M H00E 109.5 . . ?
C01Z C00N C016 110.2(2) . . ?
C01Z C00N C01O 112.1(2) . . ?
C016 C00N C01O 111.97(19) . . ?
C01Z C00N H00N 107.4 . . ?
C016 C00N H00N 107.4 . . ?
C01O C00N H00N 107.4 . . ?
N003 C00O C008 118.12(18) . . ?
N003 C00O C00E 124.07(19) . . ?
C008 C00O C00E 117.78(18) . . ?
C00B C00P H00F 109.5 . . ?
C00B C00P H00H 109.5 . . ?
H00F C00P H00H 109.5 . . ?
C00B C00P H00K 109.5 . . ?
H00F C00P H00K 109.5 . . ?
H00H C00P H00K 109.5 . . ?
N004 C00Q C00F 120.33(18) . . ?
N004 C00Q C00H 121.64(19) . . ?
C00F C00Q C00H 118.02(18) . . ?
C00I C00R H00M 109.5 . . ?
C00I C00R H00O 109.5 . . ?
H00M C00R H00O 109.5 . . ?
C00I C00R H00P 109.5 . . ?
H00M C00R H00P 109.5 . . ?
H00O C00R H00P 109.5 . . ?
C01A C00S C006 117.8(2) . . ?
C01A C00S C022 122.7(2) . . ?
C006 C00S C022 119.6(2) . . ?
C00X C00T C00C 119.62(19) . . ?
C00X C00T C00F 120.45(18) . . ?
C00C C00T C00F 119.58(19) . . ?
C00H C00U C013 121.01(19) . . ?
C00H C00U H00U 119.5 . . ?
C013 C00U H00U 119.5 . . ?
C00B C00V H00Q 109.5 . . ?
C00B C00V H00R 109.5 . . ?
H00Q C00V H00R 109.5 . . ?
C00B C00V H00S 109.5 . . ?
H00Q C00V H00S 109.5 . . ?
H00R C00V H00S 109.5 . . ?
C01F C00W C01S 113.1(2) . . ?
C01F C00W C01I 110.02(18) . . ?
C01S C00W C01I 110.8(2) . . ?
C01F C00W H00W 107.6 . . ?
C01S C00W H00W 107.6 . . ?
C01I C00W H00W 107.6 . . ?
C01A C00X C00T 119.56(19) . . ?
C01A C00X C018 118.25(19) . . ?
C00T C00X C018 122.16(18) . . ?
C00G C00Y C017 118.8(2) . . ?
C00G C00Y C01W 118.68(19) . . ?
C017 C00Y C01W 122.53(19) . . ?
C00K C00Z C01D 120.0(2) . . ?
C00K C00Z C00H 119.04(18) . . ?
C01D C00Z C00H 120.95(19) . . ?
C01D C010 C01L 122.1(2) . . ?
C01D C010 H010 118.9 . . ?
C01L C010 H010 118.9 . . ?
C019 C011 C00G 118.2(2) . . ?
C019 C011 C00D 120.8(2) . . ?
C00G C011 C00D 121.0(2) . . ?
C01L C012 C01G 114.7(2) . . ?
C01L C012 C01Q 110.41(19) . . ?
C01G C012 C01Q 110.8(2) . . ?
C01L C012 H012 106.8 . . ?
C01G C012 H012 106.8 . . ?
C01Q C012 H012 106.8 . . ?
C00L C013 C00U 118.73(19) . . ?
C00L C013 H013 120.6 . . ?
C00U C013 H013 120.6 . . ?
C008 C014 C01R 119.9(2) . . ?
C008 C014 H014 120.0 . . ?
C01R C014 H014 120.0 . . ?
C01R C015 C00E 122.43(19) . . ?
C01R C015 H015 118.8 . . ?
C00E C015 H015 118.8 . . ?
C007 C016 C00J 118.37(19) . . ?
C007 C016 C00N 120.55(19) . . ?
C00J C016 C00N 121.1(2) . . ?
C007 C016 Y001 73.14(12) . . ?
C00J C016 Y001 75.53(12) . . ?
C00N C016 Y001 122.30(15) . . ?
C00Y C017 C01F 119.73(19) . . ?
C00Y C017 C00E 120.67(19) . . ?
C01F C017 C00E 119.60(18) . . ?
C01N C018 C00X 112.32(18) . . ?
C01N C018 C01E 109.24(19) . . ?
C00X C018 C01E 110.70(18) . . ?
C01N C018 H018 108.2 . . ?
C00X C018 H018 108.2 . . ?
C01E C018 H018 108.2 . . ?
C011 C019 C01F 122.1(2) . . ?
C011 C019 H019 118.9 . . ?
C01F C019 H019 118.9 . . ?
C00S C01A C00X 122.0(2) . . ?
C00S C01A H01A 119.0 . . ?
C00X C01A H01A 119.0 . . ?
C00J C01B C00A 119.38(19) . . ?
C00J C01B C01M 119.92(19) . . ?
C00A C01B C01M 120.47(18) . . ?
C00J C01B Y001 77.94(12) . . ?
C00A C01B Y001 71.91(11) . . ?
C01M C01B Y001 125.69(14) . . ?
C01V C01C C005 117.43(18) . . ?
C01V C01C C01J 110.1(2) . . ?
C005 C01C C01J 109.27(19) . . ?
C01V C01C H01C 106.5 . . ?
C005 C01C H01C 106.5 . . ?
C01J C01C H01C 106.5 . . ?
C010 C01D C00Z 119.0(2) . . ?
C010 C01D C00I 121.26(18) . . ?
C00Z C01D C00I 119.67(19) . . ?
C018 C01E H01B 109.5 . . ?
C018 C01E H01D 109.5 . . ?
H01B C01E H01D 109.5 . . ?
C018 C01E H01E 109.5 . . ?
H01B C01E H01E 109.5 . . ?
H01D C01E H01E 109.5 . . ?
C019 C01F C017 119.0(2) . . ?
C019 C01F C00W 119.08(19) . . ?
C017 C01F C00W 121.83(19) . . ?
C012 C01G H01F 109.5 . . ?
C012 C01G H01G 109.5 . . ?
H01F C01G H01G 109.5 . . ?
C012 C01G H01H 109.5 . . ?
H01F C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
C00D C01H H01I 109.5 . . ?
C00D C01H H01J 109.5 . . ?
H01I C01H H01J 109.5 . . ?
C00D C01H H01K 109.5 . . ?
H01I C01H H01K 109.5 . . ?
H01J C01H H01K 109.5 . . ?
C00W C01I H01L 109.5 . . ?
C00W C01I H01M 109.5 . . ?
H01L C01I H01M 109.5 . . ?
C00W C01I H01N 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 109.5 . . ?
C01C C01J H01O 109.5 . . ?
C01C C01J H01P 109.5 . . ?
H01O C01J H01P 109.5 . . ?
C01C C01J H01Q 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
C00D C01K H01R 109.5 . . ?
C00D C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
C00D C01K H01T 109.5 . . ?
H01R C01K H01T 109.5 . . ?
H01S C01K H01T 109.5 . . ?
C01Y C01L C010 117.6(2) . . ?
C01Y C01L C012 118.5(2) . . ?
C010 C01L C012 123.9(2) . . ?
C01P C01M C01B 115.12(18) . . ?
C01P C01M C01U 111.32(19) . . ?
C01B C01M C01U 106.78(18) . . ?
C01P C01M H01U 107.8 . . ?
C01B C01M H01U 107.8 . . ?
C01U C01M H01U 107.8 . . ?
C018 C01N H01V 109.5 . . ?
C018 C01N H01W 109.5 . . ?
H01V C01N H01W 109.5 . . ?
C018 C01N H01X 109.5 . . ?
H01V C01N H01X 109.5 . . ?
H01W C01N H01X 109.5 . . ?
C00N C01O H01Y 109.5 . . ?
C00N C01O H 109.5 . . ?
H01Y C01O H 109.5 . . ?
C00N C01O HA 109.5 . . ?
H01Y C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C01M C01P H01Z 109.5 . . ?
C01M C01P HB 109.5 . . ?
H01Z C01P HB 109.5 . . ?
C01M C01P HC 109.5 . . ?
H01Z C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C012 C01Q H01 109.5 . . ?
C012 C01Q HD 109.5 . . ?
H01 C01Q HD 109.5 . . ?
C012 C01Q HE 109.5 . . ?
H01 C01Q HE 109.5 . . ?
HD C01Q HE 109.5 . . ?
C015 C01R C014 119.0(2) . . ?
C015 C01R H1 120.5 . . ?
C014 C01R H1 120.5 . . ?
C00W C01S H2 109.5 . . ?
C00W C01S HF 109.5 . . ?
H2 C01S HF 109.5 . . ?
C00W C01S HG 109.5 . . ?
H2 C01S HG 109.5 . . ?
HF C01S HG 109.5 . . ?
C01W C01T H3 109.5 . . ?
C01W C01T HH 109.5 . . ?
H3 C01T HH 109.5 . . ?
C01W C01T HI 109.5 . . ?
H3 C01T HI 109.5 . . ?
HH C01T HI 109.5 . . ?
C01M C01U H4 109.5 . . ?
C01M C01U HJ 109.5 . . ?
H4 C01U HJ 109.5 . . ?
C01M C01U HK 109.5 . . ?
H4 C01U HK 109.5 . . ?
HJ C01U HK 109.5 . . ?
C01C C01V H5 109.5 . . ?
C01C C01V HL 109.5 . . ?
H5 C01V HL 109.5 . . ?
C01C C01V HM 109.5 . . ?
H5 C01V HM 109.5 . . ?
HL C01V HM 109.5 . . ?
C00Y C01W C020 111.16(19) . . ?
C00Y C01W C01T 112.08(19) . . ?
C020 C01W C01T 110.2(2) . . ?
C00Y C01W H6 107.7 . . ?
C020 C01W H6 107.7 . . ?
C01T C01W H6 107.7 . . ?
C022 C01X H7 109.5 . . ?
C022 C01X HN 109.5 . . ?
H7 C01X HN 109.5 . . ?
C022 C01X HO 109.5 . . ?
H7 C01X HO 109.5 . . ?
HN C01X HO 109.5 . . ?
C00K C01Y C01L 122.4(2) . . ?
C00K C01Y H8 118.8 . . ?
C01L C01Y H8 118.8 . . ?
C00N C01Z H9 109.5 . . ?
C00N C01Z HP 109.5 . . ?
H9 C01Z HP 109.5 . . ?
C00N C01Z HQ 109.5 . . ?
H9 C01Z HQ 109.5 . . ?
HP C01Z HQ 109.5 . . ?
C01W C020 H02A 109.5 . . ?
C01W C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01W C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C009 C021 H02D 109.5 . . ?
C009 C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C009 C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C025 C022 C01X 109.4(2) . . ?
C025 C022 C00S 109.7(2) . . ?
C01X C022 C00S 114.3(2) . . ?
C025 C022 H022 107.8 . . ?
C01X C022 H022 107.8 . . ?
C00S C022 H022 107.8 . . ?
C009 C023 H02G 109.5 . . ?
C009 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C009 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C022 C025 H02J 109.5 . . ?
C022 C025 H02K 109.5 . . ?
H02J C025 H02K 109.5 . . ?
C022 C025 H02L 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
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
Y001 N003 2.2202(17) . ?
Y001 N004 2.2206(17) . ?
Y001 N26 2.3481(18) . ?
Y001 C00A 2.800(2) . ?
Y001 C005 2.827(2) . ?
Y001 C007 2.880(2) . ?
Y001 C01B 2.893(2) . ?
Y001 C00J 2.939(2) . ?
Y001 C016 2.958(2) . ?
N26 C5 1.039(4) . ?
N003 C00O 1.386(3) . ?
N003 H003 0.90(3) . ?
N004 C00Q 1.391(3) . ?
N004 H004 0.89(3) . ?
C005 C007 1.402(3) . ?
C005 C00A 1.413(3) . ?
C005 C01C 1.529(3) . ?
C006 C00S 1.395(3) . ?
C006 C00C 1.397(3) . ?
C006 H006 0.9500 . ?
C007 C016 1.391(3) . ?
C007 H007 0.9500 . ?
C008 C014 1.387(3) . ?
C008 C00O 1.413(3) . ?
C008 C00A 1.491(3) . ?
C009 C021 1.509(4) . ?
C009 C023 1.513(4) . ?
C009 C00K 1.527(3) . ?
C009 H009 1.0000 . ?
C00A C01B 1.424(3) . ?
C00B C00V 1.517(4) . ?
C00B C00C 1.524(3) . ?
C00B C00P 1.528(3) . ?
C00B H00B 1.0000 . ?
C00C C00T 1.424(3) . ?
C00D C011 1.518(3) . ?
C00D C01K 1.520(3) . ?
C00D C01H 1.531(3) . ?
C00D H00D 1.0000 . ?
C00E C015 1.394(3) . ?
C00E C00O 1.418(3) . ?
C00E C017 1.498(3) . ?
C00F C00L 1.401(3) . ?
C00F C00Q 1.409(3) . ?
C00F C00T 1.498(3) . ?
C00G C011 1.390(3) . ?
C00G C00Y 1.397(3) . ?
C00G H00G 0.9500 . ?
C00H C00U 1.391(3) . ?
C00H C00Q 1.421(3) . ?
C00H C00Z 1.499(3) . ?
C00I C00M 1.521(3) . ?
C00I C01D 1.527(3) . ?
C00I C00R 1.532(3) . ?
C00I H00I 1.0000 . ?
C00J C01B 1.401(3) . ?
C00J C016 1.402(3) . ?
C00J H00J 0.9500 . ?
C00K C01Y 1.391(3) . ?
C00K C00Z 1.407(3) . ?
C00L C013 1.380(3) . ?
C00L H00L 0.9500 . ?
C00M H00A 0.9800 . ?
C00M H00C 0.9800 . ?
C00M H00E 0.9800 . ?
C00N C01Z 1.503(4) . ?
C00N C016 1.521(3) . ?
C00N C01O 1.528(4) . ?
C00N H00N 1.0000 . ?
C00P H00F 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00K 0.9800 . ?
C00R H00M 0.9800 . ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?
C00S C01A 1.382(3) . ?
C00S C022 1.525(3) . ?
C00T C00X 1.402(3) . ?
C00U C013 1.392(3) . ?
C00U H00U 0.9500 . ?
C00V H00Q 0.9800 . ?
C00V H00R 0.9800 . ?
C00V H00S 0.9800 . ?
C00W C01F 1.525(3) . ?
C00W C01S 1.527(3) . ?
C00W C01I 1.529(3) . ?
C00W H00W 1.0000 . ?
C00X C01A 1.401(3) . ?
C00X C018 1.527(3) . ?
C00Y C017 1.410(3) . ?
C00Y C01W 1.524(3) . ?
C00Z C01D 1.408(3) . ?
C010 C01D 1.391(3) . ?
C010 C01L 1.396(3) . ?
C010 H010 0.9500 . ?
C011 C019 1.383(3) . ?
C012 C01L 1.518(3) . ?
C012 C01G 1.522(3) . ?
C012 C01Q 1.533(3) . ?
C012 H012 1.0000 . ?
C013 H013 0.9500 . ?
C014 C01R 1.389(3) . ?
C014 H014 0.9500 . ?
C015 C01R 1.387(3) . ?
C015 H015 0.9500 . ?
C017 C01F 1.411(3) . ?
C018 C01N 1.523(3) . ?
C018 C01E 1.538(3) . ?
C018 H018 1.0000 . ?
C019 C01F 1.397(3) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01M 1.519(3) . ?
C01C C01V 1.523(3) . ?
C01C C01J 1.529(3) . ?
C01C H01C 1.0000 . ?
C01E H01B 0.9800 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01G H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01H H01J 0.9800 . ?
C01H H01K 0.9800 . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01K H01T 0.9800 . ?
C01L C01Y 1.394(3) . ?
C01M C01P 1.516(3) . ?
C01M C01U 1.534(3) . ?
C01M H01U 1.0000 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01N H01X 0.9800 . ?
C01O H01Y 0.9800 . ?
C01O H 0.9800 . ?
C01O HA 0.9800 . ?
C01P H01Z 0.9800 . ?
C01P HB 0.9800 . ?
C01P HC 0.9800 . ?
C01Q H01 0.9800 . ?
C01Q HD 0.9800 . ?
C01Q HE 0.9800 . ?
C01R H1 0.9500 . ?
C01S H2 0.9800 . ?
C01S HF 0.9800 . ?
C01S HG 0.9800 . ?
C01T C01W 1.532(3) . ?
C01T H3 0.9800 . ?
C01T HH 0.9800 . ?
C01T HI 0.9800 . ?
C01U H4 0.9800 . ?
C01U HJ 0.9800 . ?
C01U HK 0.9800 . ?
C01V H5 0.9800 . ?
C01V HL 0.9800 . ?
C01V HM 0.9800 . ?
C01W C020 1.531(3) . ?
C01W H6 1.0000 . ?
C01X C022 1.520(4) . ?
C01X H7 0.9800 . ?
C01X HN 0.9800 . ?
C01X HO 0.9800 . ?
C01Y H8 0.9500 . ?
C01Z H9 0.9800 . ?
C01Z HP 0.9800 . ?
C01Z HQ 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 C025 1.513(4) . ?
C022 H022 1.0000 . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C025 H02L 0.9800 . ?
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
C00A C005 C007 C016 -0.3(3) . . . . ?
C01C C005 C007 C016 175.1(2) . . . . ?
Y001 C005 C007 C016 -65.1(2) . . . . ?
C00A C005 C007 Y001 64.85(17) . . . . ?
C01C C005 C007 Y001 -119.74(18) . . . . ?
C007 C005 C00A C01B 2.0(3) . . . . ?
C01C C005 C00A C01B -173.1(2) . . . . ?
Y001 C005 C00A C01B 68.74(18) . . . . ?
C007 C005 C00A C008 -171.9(2) . . . . ?
C01C C005 C00A C008 13.1(3) . . . . ?
Y001 C005 C00A C008 -105.12(19) . . . . ?
C007 C005 C00A Y001 -66.77(18) . . . . ?
C01C C005 C00A Y001 118.2(2) . . . . ?
C014 C008 C00A C005 -95.5(3) . . . . ?
C00O C008 C00A C005 92.0(2) . . . . ?
C014 C008 C00A C01B 90.5(3) . . . . ?
C00O C008 C00A C01B -82.1(2) . . . . ?
C014 C008 C00A Y001 178.05(17) . . . . ?
C00O C008 C00A Y001 5.5(2) . . . . ?
C00S C006 C00C C00T -3.8(3) . . . . ?
C00S C006 C00C C00B 168.7(2) . . . . ?
C00V C00B C00C C006 -101.8(3) . . . . ?
C00P C00B C00C C006 19.9(3) . . . . ?
C00V C00B C00C C00T 70.4(3) . . . . ?
C00P C00B C00C C00T -167.9(2) . . . . ?
C021 C009 C00K C01Y 73.2(3) . . . . ?
C023 C009 C00K C01Y -50.4(3) . . . . ?
C021 C009 C00K C00Z -103.3(3) . . . . ?
C023 C009 C00K C00Z 133.1(3) . . . . ?
C00Q C00F C00L C013 -1.5(3) . . . . ?
C00T C00F C00L C013 175.5(2) . . . . ?
Y001 N003 C00O C008 3.1(3) . . . . ?
Y001 N003 C00O C00E -174.91(15) . . . . ?
C014 C008 C00O N003 -178.5(2) . . . . ?
C00A C008 C00O N003 -5.9(3) . . . . ?
C014 C008 C00O C00E -0.4(3) . . . . ?
C00A C008 C00O C00E 172.26(18) . . . . ?
C015 C00E C00O N003 178.5(2) . . . . ?
C017 C00E C00O N003 0.1(3) . . . . ?
C015 C00E C00O C008 0.5(3) . . . . ?
C017 C00E C00O C008 -177.90(18) . . . . ?
Y001 N004 C00Q C00F 3.9(4) . . . . ?
Y001 N004 C00Q C00H -177.07(17) . . . . ?
C00L C00F C00Q N004 -178.00(19) . . . . ?
C00T C00F C00Q N004 5.0(3) . . . . ?
C00L C00F C00Q C00H 2.9(3) . . . . ?
C00T C00F C00Q C00H -174.03(18) . . . . ?
C00U C00H C00Q N004 178.73(19) . . . . ?
C00Z C00H C00Q N004 -5.3(3) . . . . ?
C00U C00H C00Q C00F -2.2(3) . . . . ?
C00Z C00H C00Q C00F 173.78(18) . . . . ?
C00C C006 C00S C01A 2.2(3) . . . . ?
C00C C006 C00S C022 -176.7(2) . . . . ?
C006 C00C C00T C00X 2.0(3) . . . . ?
C00B C00C C00T C00X -170.4(2) . . . . ?
C006 C00C C00T C00F 175.32(19) . . . . ?
C00B C00C C00T C00F 2.9(3) . . . . ?
C00L C00F C00T C00X 71.3(3) . . . . ?
C00Q C00F C00T C00X -111.7(2) . . . . ?
C00L C00F C00T C00C -102.0(2) . . . . ?
C00Q C00F C00T C00C 75.0(3) . . . . ?
C00Q C00H C00U C013 0.0(3) . . . . ?
C00Z C00H C00U C013 -175.9(2) . . . . ?
C00C C00T C00X C01A 1.2(3) . . . . ?
C00F C00T C00X C01A -172.06(19) . . . . ?
C00C C00T C00X C018 179.10(19) . . . . ?
C00F C00T C00X C018 5.8(3) . . . . ?
C011 C00G C00Y C017 0.9(3) . . . . ?
C011 C00G C00Y C01W 179.98(19) . . . . ?
C01Y C00K C00Z C01D -1.4(3) . . . . ?
C009 C00K C00Z C01D 175.14(19) . . . . ?
C01Y C00K C00Z C00H 176.90(18) . . . . ?
C009 C00K C00Z C00H -6.6(3) . . . . ?
C00U C00H C00Z C00K 83.8(2) . . . . ?
C00Q C00H C00Z C00K -92.2(2) . . . . ?
C00U C00H C00Z C01D -98.0(2) . . . . ?
C00Q C00H C00Z C01D 86.0(2) . . . . ?
C00Y C00G C011 C019 -0.1(3) . . . . ?
C00Y C00G C011 C00D 178.20(19) . . . . ?
C01K C00D C011 C019 -129.1(2) . . . . ?
C01H C00D C011 C019 106.8(2) . . . . ?
C01K C00D C011 C00G 52.6(3) . . . . ?
C01H C00D C011 C00G -71.4(3) . . . . ?
C00F C00L C013 C00U -0.7(3) . . . . ?
C00H C00U C013 C00L 1.4(3) . . . . ?
C00O C008 C014 C01R -0.2(3) . . . . ?
C00A C008 C014 C01R -172.2(2) . . . . ?
C00O C00E C015 C01R 0.0(3) . . . . ?
C017 C00E C015 C01R 178.3(2) . . . . ?
C005 C007 C016 C00J -0.2(3) . . . . ?
Y001 C007 C016 C00J -62.59(18) . . . . ?
C005 C007 C016 C00N -179.6(2) . . . . ?
Y001 C007 C016 C00N 118.0(2) . . . . ?
C005 C007 C016 Y001 62.37(19) . . . . ?
C01B C00J C016 C007 -1.0(3) . . . . ?
Y001 C00J C016 C007 61.33(18) . . . . ?
C01B C00J C016 C00N 178.4(2) . . . . ?
Y001 C00J C016 C00N -119.3(2) . . . . ?
C01B C00J C016 Y001 -62.34(19) . . . . ?
C01Z C00N C016 C007 -101.5(3) . . . . ?
C01O C00N C016 C007 133.0(2) . . . . ?
C01Z C00N C016 C00J 79.1(3) . . . . ?
C01O C00N C016 C00J -46.4(3) . . . . ?
C01Z C00N C016 Y001 -12.9(3) . . . . ?
C01O C00N C016 Y001 -138.45(19) . . . . ?
C00G C00Y C017 C01F -1.3(3) . . . . ?
C01W C00Y C017 C01F 179.68(18) . . . . ?
C00G C00Y C017 C00E 178.88(18) . . . . ?
C01W C00Y C017 C00E -0.2(3) . . . . ?
C015 C00E C017 C00Y 71.2(3) . . . . ?
C00O C00E C017 C00Y -110.4(2) . . . . ?
C015 C00E C017 C01F -108.6(2) . . . . ?
C00O C00E C017 C01F 69.7(3) . . . . ?
C01A C00X C018 C01N -47.8(3) . . . . ?
C00T C00X C018 C01N 134.3(2) . . . . ?
C01A C00X C018 C01E 74.6(3) . . . . ?
C00T C00X C018 C01E -103.3(2) . . . . ?
C00G C011 C019 C01F -0.3(3) . . . . ?
C00D C011 C019 C01F -178.62(19) . . . . ?
C006 C00S C01A C00X 1.2(3) . . . . ?
C022 C00S C01A C00X -179.9(2) . . . . ?
C00T C00X C01A C00S -2.9(3) . . . . ?
C018 C00X C01A C00S 179.1(2) . . . . ?
C016 C00J C01B C00A 2.7(3) . . . . ?
Y001 C00J C01B C00A -61.01(17) . . . . ?
C016 C00J C01B C01M -171.9(2) . . . . ?
Y001 C00J C01B C01M 124.42(19) . . . . ?
C016 C00J C01B Y001 63.70(19) . . . . ?
C005 C00A C01B C00J -3.2(3) . . . . ?
C008 C00A C01B C00J 171.07(19) . . . . ?
Y001 C00A C01B C00J 64.15(18) . . . . ?
C005 C00A C01B C01M 171.36(19) . . . . ?
C008 C00A C01B C01M -14.4(3) . . . . ?
Y001 C00A C01B C01M -121.32(19) . . . . ?
C005 C00A C01B Y001 -67.32(17) . . . . ?
C008 C00A C01B Y001 106.92(17) . . . . ?
C007 C005 C01C C01V 137.5(2) . . . . ?
C00A C005 C01C C01V -47.4(3) . . . . ?
Y001 C005 C01C C01V 45.1(2) . . . . ?
C007 C005 C01C C01J -96.3(2) . . . . ?
C00A C005 C01C C01J 78.8(3) . . . . ?
Y001 C005 C01C C01J 171.34(15) . . . . ?
C01L C010 C01D C00Z -0.9(3) . . . . ?
C01L C010 C01D C00I 176.32(19) . . . . ?
C00K C00Z C01D C010 2.0(3) . . . . ?
C00H C00Z C01D C010 -176.21(18) . . . . ?
C00K C00Z C01D C00I -175.21(18) . . . . ?
C00H C00Z C01D C00I 6.6(3) . . . . ?
C00M C00I C01D C010 29.5(3) . . . . ?
C00R C00I C01D C010 -93.4(2) . . . . ?
C00M C00I C01D C00Z -153.33(19) . . . . ?
C00R C00I C01D C00Z 83.8(2) . . . . ?
C011 C019 C01F C017 -0.1(3) . . . . ?
C011 C019 C01F C00W 176.31(19) . . . . ?
C00Y C017 C01F C019 0.9(3) . . . . ?
C00E C017 C01F C019 -179.27(18) . . . . ?
C00Y C017 C01F C00W -175.40(19) . . . . ?
C00E C017 C01F C00W 4.4(3) . . . . ?
C01S C00W C01F C019 47.1(3) . . . . ?
C01I C00W C01F C019 -77.4(3) . . . . ?
C01S C00W C01F C017 -136.6(2) . . . . ?
C01I C00W C01F C017 98.9(2) . . . . ?
C01D C010 C01L C01Y -0.9(3) . . . . ?
C01D C010 C01L C012 -179.24(19) . . . . ?
C01G C012 C01L C01Y 161.8(2) . . . . ?
C01Q C012 C01L C01Y -72.1(2) . . . . ?
C01G C012 C01L C010 -19.9(3) . . . . ?
C01Q C012 C01L C010 106.2(2) . . . . ?
C00J C01B C01M C01P -47.7(3) . . . . ?
C00A C01B C01M C01P 137.8(2) . . . . ?
Y001 C01B C01M C01P 49.0(2) . . . . ?
C00J C01B C01M C01U 76.4(3) . . . . ?
C00A C01B C01M C01U -98.1(2) . . . . ?
Y001 C01B C01M C01U 173.07(15) . . . . ?
C00E C015 C01R C014 -0.5(3) . . . . ?
C008 C014 C01R C015 0.7(3) . . . . ?
C00G C00Y C01W C020 -76.1(3) . . . . ?
C017 C00Y C01W C020 102.9(3) . . . . ?
C00G C00Y C01W C01T 47.6(3) . . . . ?
C017 C00Y C01W C01T -133.3(2) . . . . ?
C00Z C00K C01Y C01L -0.5(3) . . . . ?
C009 C00K C01Y C01L -177.0(2) . . . . ?
C010 C01L C01Y C00K 1.6(3) . . . . ?
C012 C01L C01Y C00K -179.98(19) . . . . ?
C01A C00S C022 C025 -113.7(3) . . . . ?
C006 C00S C022 C025 65.3(3) . . . . ?
C01A C00S C022 C01X 9.6(4) . . . . ?
C006 C00S C022 C01X -171.5(2) . . . . ?
