#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:10:23 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573558.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_1573558
loop_
_publ_author_name
'Jin, Peng-Bo'
'Luo, Qian-Cheng'
'Gransbury, Gemma K.'
'Winpenny, Richard E. P.'
'Mills, David P.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Rare earth benzene tetraanion-bridged amidinate complexes.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1907
_journal_page_last               1924
_journal_paper_doi               10.1039/d4sc05982d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C67 H99 N4 Y2'
_chemical_formula_weight         1138.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.83980(10)
_cell_length_b                   38.9679(2)
_cell_length_c                   15.00510(10)
_cell_measurement_reflns_used    42400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7930
_cell_measurement_theta_min      2.2560
_cell_volume                     6121.42(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.135
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.439
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+7.4059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12156
_reflns_number_total             13087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05982d2.cif
_cod_data_source_block           crepw17_auto
_cod_depositor_comments
'Adding full bibliography for 1573553--1573561.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573558
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.54885(2) 0.32642(2) 0.44709(2) 0.01639(6) Uani 1 1 d . . . . .
Y002 Y 0.43943(2) 0.36687(2) 0.18901(2) 0.01575(6) Uani 1 1 d . . . . .
N003 N 0.26221(17) 0.40433(5) 0.11419(13) 0.0161(3) Uani 1 1 d . . . . .
N004 N 0.30960(18) 0.40876(5) -0.02776(13) 0.0180(4) Uani 1 1 d . . . . .
N005 N 0.62126(17) 0.35004(5) 0.60175(13) 0.0171(4) Uani 1 1 d . . . . .
N006 N 0.60288(18) 0.30129(5) 0.68578(13) 0.0194(4) Uani 1 1 d . . . . .
C007 C 0.4063(2) 0.38533(6) 0.00780(14) 0.0178(4) Uani 1 1 d . . . . .
C008 C 0.5311(2) 0.39695(6) 0.05292(15) 0.0202(4) Uani 1 1 d . . . . .
C009 C 0.6313(2) 0.33405(6) 0.68358(15) 0.0182(4) Uani 1 1 d . . . . .
C00A C 0.2369(2) 0.41695(5) 0.02655(15) 0.0164(4) Uani 1 1 d . . . . .
C00B C 0.5387(2) 0.40952(6) 0.59003(15) 0.0199(4) Uani 1 1 d . . . . .
C00C C 0.6381(2) 0.38587(6) 0.58911(14) 0.0176(4) Uani 1 1 d . . . . .
C00D C 0.3706(2) 0.34967(6) 0.33285(15) 0.0189(4) Uani 1 1 d . . . . .
C00E C 0.1945(2) 0.41390(6) 0.18022(15) 0.0176(4) Uani 1 1 d . . . . .
C00F C 0.6237(2) 0.37239(7) 0.09345(16) 0.0237(5) Uani 1 1 d . . . . .
H H 0.707587 0.379705 0.124119 0.028 Uiso 1 1 calc R U . . .
C00G C 0.5906(2) 0.37362(6) 0.33900(16) 0.0199(4) Uani 1 1 d . . . . .
C00H C 0.3190(2) 0.47077(6) 0.21112(16) 0.0226(5) Uani 1 1 d . . . . .
HA H 0.332420 0.465218 0.149230 0.027 Uiso 1 1 calc R U . . .
C00I C 0.6340(2) 0.25703(6) 0.47506(18) 0.0252(5) Uani 1 1 d . . . . .
HB H 0.698579 0.247610 0.450017 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3992(2) 0.31960(6) 0.28280(16) 0.0200(4) Uani 1 1 d . . . . .
C00K C 0.4638(2) 0.37749(6) 0.35450(15) 0.0188(4) Uani 1 1 d . . . . .
C00L C 0.6286(2) 0.33979(6) 0.31243(16) 0.0215(4) Uani 1 1 d . . . . .
C00M C 0.7483(2) 0.39713(6) 0.56359(15) 0.0205(4) Uani 1 1 d . . . . .
C00N C 0.0579(2) 0.42409(7) -0.11645(17) 0.0256(5) Uani 1 1 d . . . . .
HC H 0.119806 0.419681 -0.152483 0.038 Uiso 1 1 calc R U . . .
HD H -0.009332 0.439359 -0.151273 0.038 Uiso 1 1 calc R U . . .
HE H 0.019825 0.402359 -0.104240 0.038 Uiso 1 1 calc R U . . .
C00O C 0.1087(2) 0.39014(6) 0.20371(16) 0.0210(4) Uani 1 1 d . . . . .
C00P C 0.5065(3) 0.25670(6) 0.42235(16) 0.0255(5) Uani 1 1 d . . . . .
HF H 0.485857 0.248234 0.360881 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.7564(2) 0.43147(6) 0.53933(17) 0.0250(5) Uani 1 1 d . . . . .
HG H 0.830588 0.439228 0.522821 0.030 Uiso 1 1 calc R U . . .
C00R C 0.3769(2) 0.34960(6) 0.00074(15) 0.0199(4) Uani 1 1 d . . . . .
C00S C 0.2706(3) 0.50793(6) 0.20765(18) 0.0304(5) Uani 1 1 d . . . . .
HH H 0.185961 0.509486 0.164224 0.046 Uiso 1 1 calc R U . . .
HI H 0.330046 0.523119 0.187298 0.046 Uiso 1 1 calc R U . . .
HJ H 0.264992 0.514898 0.269233 0.046 Uiso 1 1 calc R U . . .
C00T C 0.2238(2) 0.44490(6) 0.23050(16) 0.0204(4) Uani 1 1 d . . . . .
C00U C 0.5512(2) 0.44340(6) 0.56414(18) 0.0256(5) Uani 1 1 d . . . . .
HK H 0.484559 0.459261 0.563843 0.031 Uiso 1 1 calc R U . . .
C00V C 0.6673(2) 0.27098(6) 0.56362(16) 0.0209(4) Uani 1 1 d . . . . .
C00W C 0.5306(2) 0.31416(6) 0.27870(16) 0.0213(4) Uani 1 1 d . . . . .
C00X C 0.4723(2) 0.32607(6) 0.04185(16) 0.0232(5) Uani 1 1 d . . . . .
HL H 0.454282 0.302174 0.037628 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.5692(2) 0.28493(6) 0.60055(15) 0.0182(4) Uani 1 1 d . . . . .
C00Z C 0.5586(2) 0.43523(6) 0.05776(17) 0.0241(5) Uani 1 1 d . . . . .
HM H 0.484510 0.446960 0.072851 0.029 Uiso 1 1 calc R U . . .
C010 C 0.4099(2) 0.26882(6) 0.46027(16) 0.0233(5) Uani 1 1 d . . . . .
HN H 0.323439 0.267559 0.425172 0.028 Uiso 1 1 calc R U . . .
C011 C 0.5946(2) 0.33758(7) 0.08937(16) 0.0246(5) Uani 1 1 d . . . . .
HO H 0.657840 0.321468 0.118873 0.030 Uiso 1 1 calc R U . . .
C012 C 0.6589(3) 0.45450(6) 0.53877(19) 0.0283(5) Uani 1 1 d . . . . .
HP H 0.665723 0.477695 0.521167 0.034 Uiso 1 1 calc R U . . .
C013 C 0.1264(2) 0.44127(6) -0.02389(16) 0.0198(4) Uani 1 1 d . . . . .
C014 C 0.3359(2) 0.29572(6) 0.59331(18) 0.0246(5) Uani 1 1 d . . . . .
HQ H 0.366101 0.317845 0.625372 0.029 Uiso 1 1 calc R U . . .
C015 C 0.3188(3) 0.26987(7) 0.66626(18) 0.0283(5) Uani 1 1 d . . . . .
HR H 0.289417 0.247899 0.636472 0.042 Uiso 1 1 calc R U . . .
HS H 0.255434 0.278635 0.696749 0.042 Uiso 1 1 calc R U . . .
HT H 0.400565 0.266559 0.712180 0.042 Uiso 1 1 calc R U . . .
C016 C 0.4186(2) 0.39897(6) 0.61799(17) 0.0247(5) Uani 1 1 d . . . . .
HU H 0.433877 0.375666 0.646626 0.030 Uiso 1 1 calc R U . . .
C017 C 0.4388(2) 0.28283(6) 0.54953(16) 0.0194(4) Uani 1 1 d . . . . .
C018 C 0.0826(2) 0.35533(6) 0.15630(17) 0.0238(5) Uani 1 1 d . . . . .
HV H 0.163536 0.347903 0.141751 0.029 Uiso 1 1 calc R U . . .
C019 C 0.1632(3) 0.45201(7) 0.29996(18) 0.0286(5) Uani 1 1 d . . . . .
HW H 0.182805 0.472692 0.334244 0.034 Uiso 1 1 calc R U . . .
C01A C 0.0238(2) 0.45030(6) 0.02622(17) 0.0248(5) Uani 1 1 d . . . . .
HX H -0.013504 0.429144 0.043089 0.037 Uiso 1 1 calc R U . . .
HY H -0.043246 0.464075 -0.014589 0.037 Uiso 1 1 calc R U . . .
HZ H 0.062702 0.463445 0.082122 0.037 Uiso 1 1 calc R U . . .
C01B C 0.7199(2) 0.38710(7) 0.79107(16) 0.0258(5) Uani 1 1 d . . . . .
H1 H 0.786383 0.390698 0.758507 0.039 Uiso 1 1 calc R U . . .
H2 H 0.753505 0.393057 0.856324 0.039 Uiso 1 1 calc R U . . .
H3 H 0.646154 0.401687 0.763671 0.039 Uiso 1 1 calc R U . . .
C01C C 0.8039(2) 0.27193(6) 0.62278(19) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.819005 0.295264 0.651295 0.031 Uiso 1 1 calc R U . . .
C01D C 0.2438(2) 0.33838(6) -0.05167(17) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.182527 0.355864 -0.039652 0.028 Uiso 1 1 calc R U . . .
C01E C 0.1869(2) 0.47473(6) -0.04726(18) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.228127 0.486850 0.009917 0.039 Uiso 1 1 calc R U . . .
H7 H 0.120314 0.489335 -0.085612 0.039 Uiso 1 1 calc R U . . .
H8 H 0.250666 0.469280 -0.080969 0.039 Uiso 1 1 calc R U . . .
C01F C 0.8206(2) 0.24578(7) 0.7017(2) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.755008 0.249674 0.734923 0.049 Uiso 1 1 calc R U . . .
H10 H 0.905408 0.248516 0.744265 0.049 Uiso 1 1 calc R U . . .
H11 H 0.811949 0.222490 0.676216 0.049 Uiso 1 1 calc R U . . .
C01G C 0.0751(3) 0.42956(8) 0.31987(19) 0.0335(6) Uani 1 1 d . . . . .
H12 H 0.033333 0.435134 0.366340 0.040 Uiso 1 1 calc R U . . .
C01H C 0.4485(3) 0.46796(7) 0.2821(2) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.507672 0.484793 0.267634 0.049 Uiso 1 1 calc R U . . .
H14 H 0.482989 0.444802 0.280112 0.049 Uiso 1 1 calc R U . . .
H15 H 0.437817 0.472481 0.343863 0.049 Uiso 1 1 calc R U . . .
C01I C 0.8579(3) 0.37270(7) 0.5622(2) 0.0319(5) Uani 1 1 d . U . . .
H16 H 0.816920 0.349574 0.550545 0.038 Uiso 1 1 calc R U . . .
C01J C 0.6790(3) 0.44530(8) 0.1322(2) 0.0369(6) Uani 1 1 d . . . . .
H17 H 0.676084 0.435016 0.191248 0.055 Uiso 1 1 calc R U . . .
H18 H 0.683153 0.470339 0.138391 0.055 Uiso 1 1 calc R U . . .
H19 H 0.754717 0.436986 0.114661 0.055 Uiso 1 1 calc R U . . .
C01K C 0.0480(2) 0.39898(7) 0.27201(18) 0.0288(5) Uani 1 1 d . . . . .
H20 H -0.012873 0.383736 0.285815 0.035 Uiso 1 1 calc R U . . .
C01L C 0.6786(3) 0.34928(7) 0.78275(17) 0.0287(5) Uani 1 1 d . . . . .
C01M C 0.0468(3) 0.32724(8) 0.2164(2) 0.0364(6) Uani 1 1 d . . . . .
H21 H 0.108804 0.327045 0.276962 0.055 Uiso 1 1 calc R U . . .
H22 H 0.047246 0.304891 0.186563 0.055 Uiso 1 1 calc R U . . .
H23 H -0.038724 0.331795 0.224264 0.055 Uiso 1 1 calc R U . . .
C01N C 0.2028(3) 0.30356(7) -0.0223(2) 0.0357(6) Uani 1 1 d . . . . .
H24 H 0.253230 0.285379 -0.041168 0.054 Uiso 1 1 calc R U . . .
H25 H 0.111989 0.299862 -0.051841 0.054 Uiso 1 1 calc R U . . .
H26 H 0.216993 0.303094 0.044882 0.054 Uiso 1 1 calc R U . . .
C01O C -0.0203(2) 0.35696(8) 0.06477(19) 0.0309(5) Uani 1 1 d . . . . .
H27 H -0.100739 0.364878 0.075975 0.046 Uiso 1 1 calc R U . . .
H28 H -0.032417 0.334088 0.036724 0.046 Uiso 1 1 calc R U . . .
H29 H 0.006454 0.372973 0.022983 0.046 Uiso 1 1 calc R U . . .
C01P C 0.3865(3) 0.42333(8) 0.6893(2) 0.0356(6) Uani 1 1 d . . . . .
H30 H 0.461319 0.425760 0.742061 0.053 Uiso 1 1 calc R U . . .
H31 H 0.315073 0.413925 0.710317 0.053 Uiso 1 1 calc R U . . .
H32 H 0.362721 0.445856 0.660990 0.053 Uiso 1 1 calc R U . . .
C01Q C 0.3036(3) 0.39648(10) 0.5346(2) 0.0424(7) Uani 1 1 d . . . . .
H33 H 0.288368 0.418819 0.503719 0.064 Uiso 1 1 calc R U . . .
H34 H 0.228099 0.389728 0.554873 0.064 Uiso 1 1 calc R U . . .
H35 H 0.320334 0.379272 0.491552 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5664(3) 0.44824(7) -0.03741(19) 0.0326(6) Uani 1 1 d . . . . .
H36 H 0.640743 0.438027 -0.052947 0.049 Uiso 1 1 calc R U . . .
H37 H 0.574701 0.473287 -0.035876 0.049 Uiso 1 1 calc R U . . .
H38 H 0.488533 0.441689 -0.084058 0.049 Uiso 1 1 calc R U . . .
C01S C 0.2072(3) 0.30244(8) 0.5234(2) 0.0373(6) Uani 1 1 d . . . . .
H39 H 0.170815 0.280643 0.496189 0.056 Uiso 1 1 calc R U . . .
H40 H 0.220107 0.317663 0.474612 0.056 Uiso 1 1 calc R U . . .
H41 H 0.148561 0.313306 0.554777 0.056 Uiso 1 1 calc R U . . .
C01T C 0.9042(3) 0.26612(9) 0.5692(3) 0.0426(7) Uani 1 1 d . . . . .
H42 H 0.896108 0.242744 0.544300 0.064 Uiso 1 1 calc R U . . .
H43 H 0.989655 0.269243 0.610599 0.064 Uiso 1 1 calc R U . . .
H44 H 0.891142 0.282648 0.518397 0.064 Uiso 1 1 calc R U . . .
C01U C 0.5677(4) 0.34538(9) 0.8302(2) 0.0489(9) Uani 1 1 d . . . . .
H45 H 0.493996 0.358840 0.796395 0.073 Uiso 1 1 calc R U . . .
H46 H 0.595722 0.353687 0.893927 0.073 Uiso 1 1 calc R U . . .
H47 H 0.543448 0.321151 0.830237 0.073 Uiso 1 1 calc R U . . .
C01V C 0.2329(3) 0.33880(9) -0.15575(19) 0.0381(6) Uani 1 1 d . . . . .
H48 H 0.254965 0.361676 -0.173967 0.057 Uiso 1 1 calc R U . . .
H49 H 0.145155 0.333169 -0.189615 0.057 Uiso 1 1 calc R U . . .
H50 H 0.291629 0.321824 -0.170110 0.057 Uiso 1 1 calc R U . . .
C01W C 0.9181(3) 0.37811(10) 0.4831(2) 0.0426(7) Uani 1 1 d . . . . .
H51 H 0.851339 0.378460 0.424828 0.064 Uiso 1 1 calc R U . . .
H52 H 0.977952 0.359368 0.481909 0.064 Uiso 1 1 calc R U . . .
H53 H 0.964126 0.400010 0.491239 0.064 Uiso 1 1 calc R U . . .
C01X C 0.7906(4) 0.32742(9) 0.8349(3) 0.0605(12) Uani 1 1 d . . . . .
H54 H 0.764586 0.303273 0.832178 0.091 Uiso 1 1 calc R U . . .
H55 H 0.817103 0.334860 0.899490 0.091 Uiso 1 1 calc R U . . .
H56 H 0.862054 0.330064 0.806737 0.091 Uiso 1 1 calc R U . . .
C01Y C 0.9378(4) 0.50802(10) 0.4849(3) 0.0575(9) Uani 1 1 d . . . . .
H01A H 0.949632 0.533231 0.486680 0.069 Uiso 1 1 calc R U . . .
H01B H 0.887837 0.502149 0.529411 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.8612(4) 0.49807(11) 0.3897(4) 0.0612(10) Uani 1 1 d D . . . .
C3 C 0.8962(10) 0.5153(2) 0.3223(6) 0.141(3) Uani 1 1 d . . . . .
H3A H 0.840238 0.508790 0.262311 0.212 Uiso 1 1 calc R U . . .
H3B H 0.984826 0.509563 0.323954 0.212 Uiso 1 1 calc R U . . .
H3C H 0.889121 0.540012 0.331778 0.212 Uiso 1 1 calc R U . . .
C1 C 0.9525(4) 0.36923(13) 0.6497(3) 0.0659(10) Uani 1 1 d . U . . .
H57 H 0.997430 0.391082 0.665914 0.099 Uiso 1 1 calc R U . . .
H58 H 1.013861 0.351326 0.644833 0.099 Uiso 1 1 calc R U . . .
H59 H 0.910078 0.362929 0.697666 0.099 Uiso 1 1 calc R U . . .
H60 H 0.652(3) 0.3913(8) 0.363(2) 0.022(7) Uiso 1 1 d . . . . .
H61 H 0.290(3) 0.3556(7) 0.330(2) 0.018(7) Uiso 1 1 d . . . . .
H62 H 0.708(3) 0.3365(8) 0.296(2) 0.026(7) Uiso 1 1 d . . . . .
H63 H 0.347(3) 0.3012(8) 0.273(2) 0.021(7) Uiso 1 1 d . . . . .
H64 H 0.443(3) 0.3980(8) 0.380(2) 0.027(8) Uiso 1 1 d . . . . .
H65 H 0.551(3) 0.2929(9) 0.249(2) 0.035(9) Uiso 1 1 d . . . . .
H01C H 0.7691(10) 0.5023(14) 0.377(4) 0.091(17) Uiso 1 1 d D . . . .
H01D H 0.855(5) 0.4688(14) 0.387(4) 0.087(16) 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
C00D Y001 N005 122.63(7) . . ?
C00D Y001 C00L 73.87(8) . . ?
N005 Y001 C00L 127.67(7) . . ?
C00D Y001 C00K 34.88(7) . . ?
N005 Y001 C00K 102.32(7) . . ?
C00L Y001 C00K 61.58(8) . . ?
C00D Y001 C00W 61.21(8) . . ?
N005 Y001 C00W 161.48(7) . . ?
C00L Y001 C00W 33.82(8) . . ?
C00K Y001 C00W 70.64(8) . . ?
C00D Y001 C00G 61.35(7) . . ?
N005 Y001 C00G 105.40(7) . . ?
C00L Y001 C00G 33.87(8) . . ?
C00K Y001 C00G 33.64(7) . . ?
C00W Y001 C00G 59.02(8) . . ?
C00D Y001 C00J 33.93(7) . . ?
N005 Y001 C00J 156.29(7) . . ?
C00L Y001 C00J 60.32(8) . . ?
C00K Y001 C00J 59.73(7) . . ?
C00W Y001 C00J 33.06(7) . . ?
C00G Y001 C00J 69.01(7) . . ?
C00D Y001 C010 90.28(7) . . ?
N005 Y001 C010 106.80(7) . . ?
C00L Y001 C010 123.51(8) . . ?
C00K Y001 C010 124.76(7) . . ?
C00W Y001 C010 90.88(8) . . ?
C00G Y001 C010 145.35(7) . . ?
C00J Y001 C010 76.36(7) . . ?
C00D Y001 C017 104.21(7) . . ?
N005 Y001 C017 77.32(6) . . ?
C00L Y001 C017 152.32(8) . . ?
C00K Y001 C017 131.16(7) . . ?
C00W Y001 C017 120.47(7) . . ?
C00G Y001 C017 164.66(7) . . ?
C00J Y001 C017 102.27(7) . . ?
C010 Y001 C017 29.59(7) . . ?
C00D Y001 C00P 101.53(8) . . ?
N005 Y001 C00P 120.12(7) . . ?
C00L Y001 C00P 100.38(8) . . ?
C00K Y001 C00P 133.87(7) . . ?
C00W Y001 C00P 73.31(7) . . ?
C00G Y001 C00P 132.01(7) . . ?
C00J Y001 C00P 74.34(7) . . ?
C010 Y001 C00P 29.41(8) . . ?
C017 Y001 C00P 52.37(7) . . ?
C00D Y001 C00Y 133.43(7) . . ?
N005 Y001 C00Y 59.45(6) . . ?
C00L Y001 C00Y 147.02(7) . . ?
C00K Y001 C00Y 151.11(7) . . ?
C00W Y001 C00Y 133.47(7) . . ?
C00G Y001 C00Y 162.16(7) . . ?
C00J Y001 C00Y 128.72(7) . . ?
C010 Y001 C00Y 52.37(7) . . ?
C017 Y001 C00Y 29.81(6) . . ?
C00P Y001 C00Y 60.90(7) . . ?
C00D Y001 C00I 129.19(8) . . ?
N005 Y001 C00I 101.92(7) . . ?
C00L Y001 C00I 98.80(8) . . ?
C00K Y001 C00I 155.18(7) . . ?
C00W Y001 C00I 84.63(7) . . ?
C00G Y001 C00I 131.93(7) . . ?
C00J Y001 C00I 98.15(7) . . ?
C010 Y001 C00I 51.36(7) . . ?
C017 Y001 C00I 60.33(7) . . ?
C00P Y001 C00I 28.88(8) . . ?
C00Y Y001 C00I 51.16(7) . . ?
C00J Y002 C00G 74.00(8) . . ?
C00J Y002 N003 118.85(7) . . ?
C00G Y002 N003 128.47(7) . . ?
C00J Y002 C00K 62.04(8) . . ?
C00G Y002 C00K 34.71(7) . . ?
N003 Y002 C00K 103.23(7) . . ?
C00J Y002 C00W 34.26(8) . . ?
C00G Y002 C00W 61.02(8) . . ?
N003 Y002 C00W 152.62(7) . . ?
C00K Y002 C00W 70.92(8) . . ?
C00J Y002 C00D 34.20(7) . . ?
C00G Y002 C00D 61.29(7) . . ?
N003 Y002 C00D 100.27(7) . . ?
C00K Y002 C00D 33.82(7) . . ?
C00W Y002 C00D 59.52(7) . . ?
C00J Y002 C00L 60.43(8) . . ?
C00G Y002 C00L 33.65(7) . . ?
N003 Y002 C00L 161.78(7) . . ?
C00K Y002 C00L 59.48(7) . . ?
C00W Y002 C00L 32.87(7) . . ?
C00D Y002 C00L 68.95(7) . . ?
C00J Y002 C007 140.98(7) . . ?
C00G Y002 C007 140.59(7) . . ?
N003 Y002 C007 60.17(6) . . ?
C00K Y002 C007 155.08(7) . . ?
C00W Y002 C007 132.61(7) . . ?
C00D Y002 C007 156.30(7) . . ?
C00L Y002 C007 133.43(7) . . ?
C00J Y002 C00F 128.72(8) . . ?
C00G Y002 C00F 93.88(7) . . ?
N003 Y002 C00F 107.72(7) . . ?
C00K Y002 C00F 127.54(7) . . ?
C00W Y002 C00F 96.03(8) . . ?
C00D Y002 C00F 150.78(7) . . ?
C00L Y002 C00F 81.84(7) . . ?
C007 Y002 C00F 52.39(7) . . ?
C00J Y002 C008 155.14(8) . . ?
C00G Y002 C008 110.75(7) . . ?
N003 Y002 C008 78.27(6) . . ?
C00K Y002 C008 135.32(7) . . ?
C00W Y002 C008 125.28(7) . . ?
C00D Y002 C008 168.75(7) . . ?
C00L Y002 C008 109.32(7) . . ?
C007 Y002 C008 29.94(7) . . ?
C00F Y002 C008 29.59(7) . . ?
C00J Y002 C011 103.07(8) . . ?
C00G Y002 C011 100.74(7) . . ?
N003 Y002 C011 120.91(7) . . ?
C00K Y002 C011 133.79(7) . . ?
C00W Y002 C011 75.09(7) . . ?
C00D Y002 C011 134.49(7) . . ?
C00L Y002 C011 74.95(7) . . ?
C007 Y002 C011 60.99(7) . . ?
C00F Y002 C011 29.16(8) . . ?
C008 Y002 C011 52.31(7) . . ?
C00J Y002 C00R 111.63(7) . . ?
C00G Y002 C00R 152.33(7) . . ?
N003 Y002 C00R 74.04(6) . . ?
C00K Y002 C00R 171.25(7) . . ?
C00W Y002 C00R 107.55(7) . . ?
C00D Y002 C00R 137.79(7) . . ?
C00L Y002 C00R 123.93(7) . . ?
C007 Y002 C00R 29.72(7) . . ?
C00F Y002 C00R 60.91(7) . . ?
C008 Y002 C00R 52.84(7) . . ?
C011 Y002 C00R 51.75(7) . . ?
C00A N003 C00E 124.36(18) . . ?
C00A N003 Y002 126.61(14) . . ?
C00E N003 Y002 108.78(13) . . ?
C00A N004 C007 115.89(18) . . ?
C009 N005 C00C 125.94(19) . . ?
C009 N005 Y001 128.39(15) . . ?
C00C N005 Y001 105.33(12) . . ?
C009 N006 C00Y 115.41(19) . . ?
N004 C007 C008 120.3(2) . . ?
N004 C007 C00R 118.8(2) . . ?
C008 C007 C00R 120.9(2) . . ?
N004 C007 Y002 116.43(14) . . ?
C008 C007 Y002 75.38(12) . . ?
C00R C007 Y002 77.70(12) . . ?
C00F C008 C007 118.3(2) . . ?
C00F C008 C00Z 122.5(2) . . ?
C007 C008 C00Z 119.1(2) . . ?
C00F C008 Y002 75.18(13) . . ?
C007 C008 Y002 74.68(12) . . ?
C00Z C008 Y002 119.13(14) . . ?
N006 C009 N005 120.3(2) . . ?
N006 C009 C01L 111.5(2) . . ?
N005 C009 C01L 128.2(2) . . ?
N004 C00A N003 120.56(19) . . ?
N004 C00A C013 110.84(18) . . ?
N003 C00A C013 128.59(19) . . ?
C00U C00B C00C 118.9(2) . . ?
C00U C00B C016 119.0(2) . . ?
C00C C00B C016 122.1(2) . . ?
C00M C00C C00B 119.8(2) . . ?
C00M C00C N005 119.0(2) . . ?
C00B C00C N005 120.7(2) . . ?
C00K C00D C00J 118.7(2) . . ?
C00K C00D Y001 74.88(12) . . ?
C00J C00D Y001 80.00(13) . . ?
C00K C00D Y002 69.84(12) . . ?
C00J C00D Y002 68.25(12) . . ?
Y001 C00D Y002 110.19(9) . . ?
C00K C00D H61 115.5(18) . . ?
C00J C00D H61 121.1(18) . . ?
Y001 C00D H61 136.3(18) . . ?
Y002 C00D H61 113.2(18) . . ?
C00T C00E C00O 119.7(2) . . ?
C00T C00E N003 120.5(2) . . ?
C00O C00E N003 119.3(2) . . ?
C011 C00F C008 121.1(2) . . ?
C011 C00F Y002 76.10(14) . . ?
C008 C00F Y002 75.23(13) . . ?
C011 C00F H 119.5 . . ?
C008 C00F H 119.5 . . ?
Y002 C00F H 120.2 . . ?
C00K C00G C00L 118.6(2) . . ?
C00K C00G Y002 73.87(12) . . ?
C00L C00G Y002 79.66(13) . . ?
C00K C00G Y001 69.28(12) . . ?
C00L C00G Y001 68.66(13) . . ?
Y002 C00G Y001 108.68(9) . . ?
C00K C00G H60 116.6(18) . . ?
C00L C00G H60 122.4(18) . . ?
Y002 C00G H60 131.7(18) . . ?
Y001 C00G H60 119.3(18) . . ?
C00T C00H C01H 111.4(2) . . ?
C00T C00H C00S 112.8(2) . . ?
C01H C00H C00S 109.5(2) . . ?
C00T C00H HA 107.6 . . ?
C01H C00H HA 107.6 . . ?
C00S C00H HA 107.6 . . ?
C00V C00I C00P 121.0(2) . . ?
C00V C00I Y001 76.38(13) . . ?
C00P C00I Y001 72.06(13) . . ?
C00V C00I HB 119.5 . . ?
C00P C00I HB 119.5 . . ?
Y001 C00I HB 123.5 . . ?
C00W C00J C00D 118.5(2) . . ?
C00W C00J Y002 76.18(13) . . ?
C00D C00J Y002 77.54(13) . . ?
C00W C00J Y001 71.17(13) . . ?
C00D C00J Y001 66.06(12) . . ?
Y002 C00J Y001 108.18(9) . . ?
C00W C00J H63 117.4(19) . . ?
C00D C00J H63 120.4(19) . . ?
Y002 C00J H63 135.5(19) . . ?
Y001 C00J H63 116.4(19) . . ?
C00G C00K C00D 120.9(2) . . ?
C00G C00K Y002 71.42(13) . . ?
C00D C00K Y002 76.34(13) . . ?
C00G C00K Y001 77.08(13) . . ?
C00D C00K Y001 70.24(12) . . ?
Y002 C00K Y001 111.05(9) . . ?
C00G C00K H64 119.2(19) . . ?
C00D C00K H64 119.8(19) . . ?
Y002 C00K H64 125.3(19) . . ?
Y001 C00K H64 123.6(19) . . ?
C00W C00L C00G 118.8(2) . . ?
C00W C00L Y001 76.00(13) . . ?
C00G C00L Y001 77.47(13) . . ?
C00W C00L Y002 70.14(12) . . ?
C00G C00L Y002 66.68(12) . . ?
Y001 C00L Y002 106.93(8) . . ?
C00W C00L H62 116.3(19) . . ?
C00G C00L H62 121.4(19) . . ?
Y001 C00L H62 135.2(19) . . ?
Y002 C00L H62 117.8(19) . . ?
C00Q C00M C00C 118.9(2) . . ?
C00Q C00M C01I 119.5(2) . . ?
C00C C00M C01I 121.7(2) . . ?
C013 C00N HC 109.5 . . ?
C013 C00N HD 109.5 . . ?
HC C00N HD 109.5 . . ?
C013 C00N HE 109.5 . . ?
HC C00N HE 109.5 . . ?
HD C00N HE 109.5 . . ?
C01K C00O C00E 119.0(2) . . ?
C01K C00O C018 119.8(2) . . ?
C00E C00O C018 121.2(2) . . ?
C010 C00P C00I 120.0(2) . . ?
C010 C00P Y001 74.28(13) . . ?
C00I C00P Y001 79.06(13) . . ?
C010 C00P HF 120.0 . . ?
C00I C00P HF 120.0 . . ?
Y001 C00P HF 117.4 . . ?
C012 C00Q C00M 121.5(2) . . ?
C012 C00Q HG 119.2 . . ?
C00M C00Q HG 119.2 . . ?
C00X C00R C007 118.8(2) . . ?
C00X C00R C01D 122.3(2) . . ?
C007 C00R C01D 119.0(2) . . ?
C00X C00R Y002 75.87(13) . . ?
C007 C00R Y002 72.58(12) . . ?
C01D C00R Y002 122.64(15) . . ?
C00H C00S HH 109.5 . . ?
C00H C00S HI 109.5 . . ?
HH C00S HI 109.5 . . ?
C00H C00S HJ 109.5 . . ?
HH C00S HJ 109.5 . . ?
HI C00S HJ 109.5 . . ?
C019 C00T C00E 118.9(2) . . ?
C019 C00T C00H 119.0(2) . . ?
C00E C00T C00H 122.1(2) . . ?
C012 C00U C00B 121.4(2) . . ?
C012 C00U HK 119.3 . . ?
C00B C00U HK 119.3 . . ?
C00I C00V C00Y 118.9(2) . . ?
C00I C00V C01C 122.7(2) . . ?
C00Y C00V C01C 118.4(2) . . ?
C00I C00V Y001 75.40(13) . . ?
C00Y C00V Y001 71.87(12) . . ?
C01C C00V Y001 123.62(15) . . ?
C00L C00W C00J 121.4(2) . . ?
C00L C00W Y002 76.98(13) . . ?
C00J C00W Y002 69.55(13) . . ?
C00L C00W Y001 70.17(13) . . ?
C00J C00W Y001 75.77(13) . . ?
Y002 C00W Y001 107.37(9) . . ?
C00L C00W H65 120(2) . . ?
C00J C00W H65 118(2) . . ?
Y002 C00W H65 123(2) . . ?
Y001 C00W H65 129(2) . . ?
C00R C00X C011 120.4(2) . . ?
C00R C00X Y002 75.32(13) . . ?
C011 C00X Y002 73.55(13) . . ?
C00R C00X HL 119.8 . . ?
C011 C00X HL 119.8 . . ?
Y002 C00X HL 122.7 . . ?
N006 C00Y C017 120.6(2) . . ?
N006 C00Y C00V 119.1(2) . . ?
C017 C00Y C00V 120.3(2) . . ?
N006 C00Y Y001 116.21(14) . . ?
C017 C00Y Y001 74.53(12) . . ?
C00V C00Y Y001 78.85(13) . . ?
C008 C00Z C01J 113.9(2) . . ?
C008 C00Z C01R 109.7(2) . . ?
C01J C00Z C01R 110.6(2) . . ?
C008 C00Z HM 107.5 . . ?
C01J C00Z HM 107.5 . . ?
C01R C00Z HM 107.5 . . ?
C00P C010 C017 121.0(2) . . ?
C00P C010 Y001 76.31(13) . . ?
C017 C010 Y001 76.08(13) . . ?
C00P C010 HN 119.5 . . ?
C017 C010 HN 119.5 . . ?
Y001 C010 HN 119.0 . . ?
C00F C011 C00X 120.5(2) . . ?
C00F C011 Y002 74.75(13) . . ?
C00X C011 Y002 77.30(13) . . ?
C00F C011 HO 119.8 . . ?
C00X C011 HO 119.8 . . ?
Y002 C011 HO 119.1 . . ?
C00Q C012 C00U 119.4(2) . . ?
C00Q C012 HP 120.3 . . ?
C00U C012 HP 120.3 . . ?
C01A C013 C01E 108.82(19) . . ?
C01A C013 C00N 107.39(19) . . ?
C01E C013 C00N 107.18(19) . . ?
C01A C013 C00A 117.63(19) . . ?
C01E C013 C00A 107.81(18) . . ?
C00N C013 C00A 107.57(18) . . ?
C017 C014 C015 109.2(2) . . ?
C017 C014 C01S 113.6(2) . . ?
C015 C014 C01S 110.1(2) . . ?
C017 C014 HQ 107.9 . . ?
C015 C014 HQ 107.9 . . ?
C01S C014 HQ 107.9 . . ?
C014 C015 HR 109.5 . . ?
C014 C015 HS 109.5 . . ?
HR C015 HS 109.5 . . ?
C014 C015 HT 109.5 . . ?
HR C015 HT 109.5 . . ?
HS C015 HT 109.5 . . ?
C01Q C016 C00B 111.5(2) . . ?
C01Q C016 C01P 109.1(2) . . ?
C00B C016 C01P 112.9(2) . . ?
C01Q C016 HU 107.7 . . ?
C00B C016 HU 107.7 . . ?
C01P C016 HU 107.7 . . ?
C010 C017 C00Y 118.7(2) . . ?
C010 C017 C014 122.3(2) . . ?
C00Y C017 C014 119.1(2) . . ?
C010 C017 Y001 74.33(13) . . ?
C00Y C017 Y001 75.65(12) . . ?
C014 C017 Y001 120.59(14) . . ?
C00O C018 C01O 112.7(2) . . ?
C00O C018 C01M 114.0(2) . . ?
C01O C018 C01M 108.7(2) . . ?
C00O C018 HV 107.0 . . ?
C01O C018 HV 107.0 . . ?
C01M C018 HV 107.0 . . ?
C01G C019 C00T 121.3(2) . . ?
C01G C019 HW 119.3 . . ?
C00T C019 HW 119.3 . . ?
C013 C01A HX 109.5 . . ?
C013 C01A HY 109.5 . . ?
HX C01A HY 109.5 . . ?
C013 C01A HZ 109.5 . . ?
HX C01A HZ 109.5 . . ?
HY C01A HZ 109.5 . . ?
C01L C01B H1 109.5 . . ?
C01L C01B H2 109.5 . . ?
H1 C01B H2 109.5 . . ?
C01L C01B H3 109.5 . . ?
H1 C01B H3 109.5 . . ?
H2 C01B H3 109.5 . . ?
C00V C01C C01T 114.1(2) . . ?
C00V C01C C01F 109.7(2) . . ?
C01T C01C C01F 110.4(2) . . ?
C00V C01C H4 107.4 . . ?
C01T C01C H4 107.4 . . ?
C01F C01C H4 107.4 . . ?
C00R C01D C01N 114.5(2) . . ?
C00R C01D C01V 109.7(2) . . ?
C01N C01D C01V 110.6(2) . . ?
C00R C01D H5 107.3 . . ?
C01N C01D H5 107.3 . . ?
C01V C01D H5 107.3 . . ?
C013 C01E H6 109.5 . . ?
C013 C01E H7 109.5 . . ?
H6 C01E H7 109.5 . . ?
C013 C01E H8 109.5 . . ?
H6 C01E H8 109.5 . . ?
H7 C01E H8 109.5 . . ?
C01C C01F H9 109.5 . . ?
C01C C01F H10 109.5 . . ?
H9 C01F H10 109.5 . . ?
C01C C01F H11 109.5 . . ?
H9 C01F H11 109.5 . . ?
H10 C01F H11 109.5 . . ?
C01K C01G C019 119.9(2) . . ?
C01K C01G H12 120.1 . . ?
C019 C01G H12 120.1 . . ?
C00H C01H H13 109.5 . . ?
C00H C01H H14 109.5 . . ?
H13 C01H H14 109.5 . . ?
C00H C01H H15 109.5 . . ?
H13 C01H H15 109.5 . . ?
H14 C01H H15 109.5 . . ?
C1 C01I C01W 112.2(3) . . ?
C1 C01I C00M 114.6(3) . . ?
C01W C01I C00M 114.9(2) . . ?
C1 C01I H16 104.6 . . ?
C01W C01I H16 104.6 . . ?
C00M C01I H16 104.6 . . ?
C00Z C01J H17 109.5 . . ?
C00Z C01J H18 109.5 . . ?
H17 C01J H18 109.5 . . ?
C00Z C01J H19 109.5 . . ?
H17 C01J H19 109.5 . . ?
H18 C01J H19 109.5 . . ?
C01G C01K C00O 121.1(2) . . ?
C01G C01K H20 119.5 . . ?
C00O C01K H20 119.5 . . ?
C01X C01L C01B 108.5(2) . . ?
C01X C01L C01U 108.5(3) . . ?
C01B C01L C01U 107.5(2) . . ?
C01X C01L C009 107.4(2) . . ?
C01B C01L C009 117.3(2) . . ?
C01U C01L C009 107.3(2) . . ?
C018 C01M H21 109.5 . . ?
C018 C01M H22 109.5 . . ?
H21 C01M H22 109.5 . . ?
C018 C01M H23 109.5 . . ?
H21 C01M H23 109.5 . . ?
H22 C01M H23 109.5 . . ?
C01D C01N H24 109.5 . . ?
C01D C01N H25 109.5 . . ?
H24 C01N H25 109.5 . . ?
C01D C01N H26 109.5 . . ?
H24 C01N H26 109.5 . . ?
H25 C01N H26 109.5 . . ?
C018 C01O H27 109.5 . . ?
C018 C01O H28 109.5 . . ?
H27 C01O H28 109.5 . . ?
C018 C01O H29 109.5 . . ?
H27 C01O H29 109.5 . . ?
H28 C01O H29 109.5 . . ?
C016 C01P H30 109.5 . . ?
C016 C01P H31 109.5 . . ?
H30 C01P H31 109.5 . . ?
C016 C01P H32 109.5 . . ?
H30 C01P H32 109.5 . . ?
H31 C01P H32 109.5 . . ?
C016 C01Q H33 109.5 . . ?
C016 C01Q H34 109.5 . . ?
H33 C01Q H34 109.5 . . ?
C016 C01Q H35 109.5 . . ?
H33 C01Q H35 109.5 . . ?
H34 C01Q H35 109.5 . . ?
C00Z C01R H36 109.5 . . ?
C00Z C01R H37 109.5 . . ?
H36 C01R H37 109.5 . . ?
C00Z C01R H38 109.5 . . ?
H36 C01R H38 109.5 . . ?
H37 C01R H38 109.5 . . ?
C014 C01S H39 109.5 . . ?
C014 C01S H40 109.5 . . ?
H39 C01S H40 109.5 . . ?
C014 C01S H41 109.5 . . ?
H39 C01S H41 109.5 . . ?
H40 C01S H41 109.5 . . ?
C01C C01T H42 109.5 . . ?
C01C C01T H43 109.5 . . ?
H42 C01T H43 109.5 . . ?
C01C C01T H44 109.5 . . ?
H42 C01T H44 109.5 . . ?
H43 C01T H44 109.5 . . ?
C01L C01U H45 109.5 . . ?
C01L C01U H46 109.5 . . ?
H45 C01U H46 109.5 . . ?
C01L C01U H47 109.5 . . ?
H45 C01U H47 109.5 . . ?
H46 C01U H47 109.5 . . ?
C01D C01V H48 109.5 . . ?
C01D C01V H49 109.5 . . ?
H48 C01V H49 109.5 . . ?
C01D C01V H50 109.5 . . ?
H48 C01V H50 109.5 . . ?
H49 C01V H50 109.5 . . ?
C01I C01W H51 109.5 . . ?
C01I C01W H52 109.5 . . ?
H51 C01W H52 109.5 . . ?
C01I C01W H53 109.5 . . ?
H51 C01W H53 109.5 . . ?
H52 C01W H53 109.5 . . ?
C01L C01X H54 109.5 . . ?
C01L C01X H55 109.5 . . ?
H54 C01X H55 109.5 . . ?
C01L C01X H56 109.5 . . ?
H54 C01X H56 109.5 . . ?
H55 C01X H56 109.5 . . ?
C01Y C01Y C01Z 115.2(4) 3_766 . ?
C01Y C01Y H01A 108.5 3_766 . ?
C01Z C01Y H01A 108.5 . . ?
C01Y C01Y H01B 108.5 3_766 . ?
C01Z C01Y H01B 108.5 . . ?
H01A C01Y H01B 107.5 . . ?
C3 C01Z C01Y 113.0(6) . . ?
C3 C01Z H01C 104(3) . . ?
C01Y C01Z H01C 115(3) . . ?
C3 C01Z H01D 120(3) . . ?
C01Y C01Z H01D 107(3) . . ?
H01C C01Z H01D 96(4) . . ?
C01Z C3 H3A 109.5 . . ?
C01Z C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C01Z C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01I C1 H57 109.5 . . ?
C01I C1 H58 109.5 . . ?
H57 C1 H58 109.5 . . ?
C01I C1 H59 109.5 . . ?
H57 C1 H59 109.5 . . ?
H58 C1 H59 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 C00D 2.403(2) . ?
Y001 N005 2.4300(18) . ?
Y001 C00L 2.451(2) . ?
Y001 C00K 2.465(2) . ?
Y001 C00W 2.528(2) . ?
Y001 C00G 2.569(2) . ?
Y001 C00J 2.589(2) . ?
Y001 C010 2.739(2) . ?
Y001 C017 2.761(2) . ?
Y001 C00P 2.764(2) . ?
Y001 C00Y 2.775(2) . ?
Y001 C00I 2.853(2) . ?
Y002 C00J 2.425(2) . ?
Y002 C00G 2.430(2) . ?
Y002 N003 2.4421(18) . ?
Y002 C00K 2.463(2) . ?
Y002 C00W 2.513(2) . ?
Y002 C00D 2.550(2) . ?
Y002 C00L 2.604(2) . ?
Y002 C007 2.745(2) . ?
Y002 C00F 2.753(2) . ?
Y002 C008 2.754(2) . ?
Y002 C011 2.770(2) . ?
Y002 C00R 2.811(2) . ?
N003 C00A 1.364(3) . ?
N003 C00E 1.427(3) . ?
N004 C00A 1.311(3) . ?
N004 C007 1.388(3) . ?
N005 C009 1.356(3) . ?
N005 C00C 1.427(3) . ?
N006 C009 1.316(3) . ?
N006 C00Y 1.390(3) . ?
C007 C008 1.421(3) . ?
C007 C00R 1.426(3) . ?
C008 C00F 1.406(3) . ?
C008 C00Z 1.520(3) . ?
C009 C01L 1.560(3) . ?
C00A C013 1.561(3) . ?
C00B C00U 1.393(3) . ?
C00B C00C 1.421(3) . ?
C00B C016 1.525(3) . ?
C00C C00M 1.415(3) . ?
C00D C00K 1.460(3) . ?
C00D C00J 1.468(3) . ?
C00D H61 0.90(3) . ?
C00E C00T 1.416(3) . ?
C00E C00O 1.420(3) . ?
C00F C011 1.390(4) . ?
C00F H 0.9500 . ?
C00G C00K 1.460(3) . ?
C00G C00L 1.467(3) . ?
C00G H60 0.96(3) . ?
C00H C00T 1.524(3) . ?
C00H C01H 1.530(4) . ?
C00H C00S 1.537(3) . ?
C00H HA 1.0000 . ?
C00I C00V 1.394(4) . ?
C00I C00P 1.403(4) . ?
C00I HB 0.9500 . ?
C00J C00W 1.457(3) . ?
C00J H63 0.90(3) . ?
C00K H64 0.94(3) . ?
C00L C00W 1.450(3) . ?
C00L H62 0.96(3) . ?
C00M C00Q 1.396(3) . ?
C00M C01I 1.527(3) . ?
C00N C013 1.547(3) . ?
C00N HC 0.9800 . ?
C00N HD 0.9800 . ?
C00N HE 0.9800 . ?
C00O C01K 1.397(3) . ?
C00O C018 1.524(3) . ?
C00P C010 1.397(4) . ?
C00P HF 0.9500 . ?
C00Q C012 1.385(4) . ?
C00Q HG 0.9500 . ?
C00R C00X 1.400(3) . ?
C00R C01D 1.517(3) . ?
C00S HH 0.9800 . ?
C00S HI 0.9800 . ?
C00S HJ 0.9800 . ?
C00T C019 1.397(3) . ?
C00U C012 1.388(4) . ?
C00U HK 0.9500 . ?
C00V C00Y 1.428(3) . ?
C00V C01C 1.517(3) . ?
C00W H65 0.99(3) . ?
C00X C011 1.407(4) . ?
C00X HL 0.9500 . ?
C00Y C017 1.424(3) . ?
C00Z C01J 1.533(4) . ?
C00Z C01R 1.538(3) . ?
C00Z HM 1.0000 . ?
C010 C017 1.405(3) . ?
C010 HN 0.9500 . ?
C011 HO 0.9500 . ?
C012 HP 0.9500 . ?
C013 C01A 1.536(3) . ?
C013 C01E 1.540(3) . ?
C014 C017 1.519(3) . ?
C014 C015 1.534(3) . ?
C014 C01S 1.535(4) . ?
C014 HQ 1.0000 . ?
C015 HR 0.9800 . ?
C015 HS 0.9800 . ?
C015 HT 0.9800 . ?
C016 C01Q 1.523(4) . ?
C016 C01P 1.536(4) . ?
C016 HU 1.0000 . ?
C018 C01O 1.530(3) . ?
C018 C01M 1.532(3) . ?
C018 HV 1.0000 . ?
C019 C01G 1.383(4) . ?
C019 HW 0.9500 . ?
C01A HX 0.9800 . ?
C01A HY 0.9800 . ?
C01A HZ 0.9800 . ?
C01B C01L 1.536(4) . ?
C01B H1 0.9800 . ?
C01B H2 0.9800 . ?
C01B H3 0.9800 . ?
C01C C01T 1.527(4) . ?
C01C C01F 1.537(4) . ?
C01C H4 1.0000 . ?
C01D C01N 1.528(4) . ?
C01D C01V 1.535(4) . ?
C01D H5 1.0000 . ?
C01E H6 0.9800 . ?
C01E H7 0.9800 . ?
C01E H8 0.9800 . ?
C01F H9 0.9800 . ?
C01F H10 0.9800 . ?
C01F H11 0.9800 . ?
C01G C01K 1.383(4) . ?
C01G H12 0.9500 . ?
C01H H13 0.9800 . ?
C01H H14 0.9800 . ?
C01H H15 0.9800 . ?
C01I C1 1.448(5) . ?
C01I C01W 1.510(4) . ?
C01I H16 1.0000 . ?
C01J H17 0.9800 . ?
C01J H18 0.9800 . ?
C01J H19 0.9800 . ?
C01K H20 0.9500 . ?
C01L C01X 1.523(4) . ?
C01L C01U 1.555(4) . ?
C01M H21 0.9800 . ?
C01M H22 0.9800 . ?
C01M H23 0.9800 . ?
C01N H24 0.9800 . ?
C01N H25 0.9800 . ?
C01N H26 0.9800 . ?
C01O H27 0.9800 . ?
C01O H28 0.9800 . ?
C01O H29 0.9800 . ?
C01P H30 0.9800 . ?
C01P H31 0.9800 . ?
C01P H32 0.9800 . ?
C01Q H33 0.9800 . ?
C01Q H34 0.9800 . ?
C01Q H35 0.9800 . ?
C01R H36 0.9800 . ?
C01R H37 0.9800 . ?
C01R H38 0.9800 . ?
C01S H39 0.9800 . ?
C01S H40 0.9800 . ?
C01S H41 0.9800 . ?
C01T H42 0.9800 . ?
C01T H43 0.9800 . ?
C01T H44 0.9800 . ?
C01U H45 0.9800 . ?
C01U H46 0.9800 . ?
C01U H47 0.9800 . ?
C01V H48 0.9800 . ?
C01V H49 0.9800 . ?
C01V H50 0.9800 . ?
C01W H51 0.9800 . ?
C01W H52 0.9800 . ?
C01W H53 0.9800 . ?
C01X H54 0.9800 . ?
C01X H55 0.9800 . ?
C01X H56 0.9800 . ?
C01Y C01Y 1.448(8) 3_766 ?
C01Y C01Z 1.505(7) . ?
C01Y H01A 0.9900 . ?
C01Y H01B 0.9900 . ?
C01Z C3 1.347(9) . ?
C01Z H01C 0.980(2) . ?
C01Z H01D 1.14(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H57 0.9800 . ?
C1 H58 0.9800 . ?
C1 H59 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 N004 C007 C008 -94.2(2) . . . . ?
C00A N004 C007 C00R 83.8(2) . . . . ?
C00A N004 C007 Y002 -6.3(2) . . . . ?
N004 C007 C008 C00F 175.7(2) . . . . ?
C00R C007 C008 C00F -2.3(3) . . . . ?
Y002 C007 C008 C00F 63.33(18) . . . . ?
N004 C007 C008 C00Z -2.8(3) . . . . ?
C00R C007 C008 C00Z 179.2(2) . . . . ?
Y002 C007 C008 C00Z -115.16(19) . . . . ?
N004 C007 C008 Y002 112.36(19) . . . . ?
C00R C007 C008 Y002 -65.62(18) . . . . ?
C00Y N006 C009 N005 2.9(3) . . . . ?
C00Y N006 C009 C01L -175.30(19) . . . . ?
C00C N005 C009 N006 174.1(2) . . . . ?
Y001 N005 C009 N006 1.8(3) . . . . ?
C00C N005 C009 C01L -8.0(4) . . . . ?
Y001 N005 C009 C01L 179.64(18) . . . . ?
C007 N004 C00A N003 3.8(3) . . . . ?
C007 N004 C00A C013 -175.87(18) . . . . ?
C00E N003 C00A N004 175.0(2) . . . . ?
Y002 N003 C00A N004 1.3(3) . . . . ?
C00E N003 C00A C013 -5.5(3) . . . . ?
Y002 N003 C00A C013 -179.11(16) . . . . ?
C00U C00B C00C C00M 1.0(3) . . . . ?
C016 C00B C00C C00M -179.3(2) . . . . ?
C00U C00B C00C N005 -170.7(2) . . . . ?
C016 C00B C00C N005 9.0(3) . . . . ?
C009 N005 C00C C00M 108.7(3) . . . . ?
Y001 N005 C00C C00M -77.5(2) . . . . ?
C009 N005 C00C C00B -79.5(3) . . . . ?
Y001 N005 C00C C00B 94.3(2) . . . . ?
C00A N003 C00E C00T -80.3(3) . . . . ?
Y002 N003 C00E C00T 94.3(2) . . . . ?
C00A N003 C00E C00O 107.5(2) . . . . ?
Y002 N003 C00E C00O -77.9(2) . . . . ?
C007 C008 C00F C011 0.2(3) . . . . ?
C00Z C008 C00F C011 178.7(2) . . . . ?
Y002 C008 C00F C011 63.3(2) . . . . ?
C007 C008 C00F Y002 -63.06(18) . . . . ?
C00Z C008 C00F Y002 115.4(2) . . . . ?
C00K C00D C00J C00W 16.5(3) . . . . ?
Y001 C00D C00J C00W -50.03(19) . . . . ?
Y002 C00D C00J C00W 66.55(18) . . . . ?
C00K C00D C00J Y002 -50.09(18) . . . . ?
Y001 C00D C00J Y002 -116.59(7) . . . . ?
C00K C00D C00J Y001 66.50(17) . . . . ?
Y002 C00D C00J Y001 116.59(7) . . . . ?
C00L C00G C00K C00D -7.7(3) . . . . ?
Y002 C00G C00K C00D 60.55(19) . . . . ?
Y001 C00G C00K C00D -57.21(18) . . . . ?
C00L C00G C00K Y002 -68.26(19) . . . . ?
Y001 C00G C00K Y002 -117.76(7) . . . . ?
C00L C00G C00K Y001 49.50(19) . . . . ?
Y002 C00G C00K Y001 117.76(7) . . . . ?
C00J C00D C00K C00G -8.8(3) . . . . ?
Y001 C00D C00K C00G 60.54(19) . . . . ?
Y002 C00D C00K C00G -58.15(18) . . . . ?
C00J C00D C00K Y002 49.37(18) . . . . ?
Y001 C00D C00K Y002 118.69(7) . . . . ?
C00J C00D C00K Y001 -69.32(18) . . . . ?
Y002 C00D C00K Y001 -118.69(7) . . . . ?
C00K C00G C00L C00W 16.3(3) . . . . ?
Y002 C00G C00L C00W -48.77(19) . . . . ?
Y001 C00G C00L C00W 66.11(19) . . . . ?
C00K C00G C00L Y001 -49.78(19) . . . . ?
Y002 C00G C00L Y001 -114.88(7) . . . . ?
C00K C00G C00L Y002 65.10(18) . . . . ?
Y001 C00G C00L Y002 114.88(7) . . . . ?
C00B C00C C00M C00Q -0.3(3) . . . . ?
N005 C00C C00M C00Q 171.5(2) . . . . ?
C00B C00C C00M C01I 179.6(2) . . . . ?
N005 C00C C00M C01I -8.6(3) . . . . ?
C00T C00E C00O C01K 4.4(3) . . . . ?
N003 C00E C00O C01K 176.6(2) . . . . ?
C00T C00E C00O C018 -175.2(2) . . . . ?
N003 C00E C00O C018 -3.1(3) . . . . ?
C00V C00I C00P C010 -3.4(3) . . . . ?
Y001 C00I C00P C010 -64.5(2) . . . . ?
C00V C00I C00P Y001 61.1(2) . . . . ?
C00C C00M C00Q C012 -0.7(4) . . . . ?
C01I C00M C00Q C012 179.4(2) . . . . ?
N004 C007 C00R C00X -175.9(2) . . . . ?
C008 C007 C00R C00X 2.1(3) . . . . ?
Y002 C007 C00R C00X -62.34(19) . . . . ?
N004 C007 C00R C01D 4.6(3) . . . . ?
C008 C007 C00R C01D -177.4(2) . . . . ?
Y002 C007 C00R C01D 118.19(19) . . . . ?
N004 C007 C00R Y002 -113.58(18) . . . . ?
C008 C007 C00R Y002 64.43(18) . . . . ?
C00O C00E C00T C019 -2.6(3) . . . . ?
N003 C00E C00T C019 -174.7(2) . . . . ?
C00O C00E C00T C00H 177.6(2) . . . . ?
N003 C00E C00T C00H 5.5(3) . . . . ?
C01H C00H C00T C019 78.9(3) . . . . ?
C00S C00H C00T C019 -44.8(3) . . . . ?
C01H C00H C00T C00E -101.3(3) . . . . ?
C00S C00H C00T C00E 135.0(2) . . . . ?
C00C C00B C00U C012 -0.8(4) . . . . ?
C016 C00B C00U C012 179.5(2) . . . . ?
C00P C00I C00V C00Y 0.2(3) . . . . ?
Y001 C00I C00V C00Y 59.25(19) . . . . ?
C00P C00I C00V C01C -179.8(2) . . . . ?
Y001 C00I C00V C01C -120.8(2) . . . . ?
C00P C00I C00V Y001 -59.0(2) . . . . ?
C00G C00L C00W C00J -8.6(3) . . . . ?
Y001 C00L C00W C00J 58.3(2) . . . . ?
Y002 C00L C00W C00J -55.88(19) . . . . ?
C00G C00L C00W Y002 47.25(19) . . . . ?
Y001 C00L C00W Y002 114.15(7) . . . . ?
C00G C00L C00W Y001 -66.91(19) . . . . ?
Y002 C00L C00W Y001 -114.15(7) . . . . ?
C00D C00J C00W C00L -7.9(3) . . . . ?
Y002 C00J C00W C00L 59.4(2) . . . . ?
Y001 C00J C00W C00L -55.64(19) . . . . ?
C00D C00J C00W Y002 -67.30(18) . . . . ?
Y001 C00J C00W Y002 -115.04(7) . . . . ?
C00D C00J C00W Y001 47.74(18) . . . . ?
Y002 C00J C00W Y001 115.04(7) . . . . ?
C007 C00R C00X C011 0.2(3) . . . . ?
C01D C00R C00X C011 179.6(2) . . . . ?
Y002 C00R C00X C011 -60.5(2) . . . . ?
C007 C00R C00X Y002 60.63(18) . . . . ?
C01D C00R C00X Y002 -119.9(2) . . . . ?
C009 N006 C00Y C017 -92.2(3) . . . . ?
C009 N006 C00Y C00V 86.2(3) . . . . ?
C009 N006 C00Y Y001 -5.4(2) . . . . ?
C00I C00V C00Y N006 -175.0(2) . . . . ?
C01C C00V C00Y N006 5.1(3) . . . . ?
Y001 C00V C00Y N006 -113.93(19) . . . . ?
C00I C00V C00Y C017 3.5(3) . . . . ?
C01C C00V C00Y C017 -176.4(2) . . . . ?
Y001 C00V C00Y C017 64.54(18) . . . . ?
C00I C00V C00Y Y001 -61.05(19) . . . . ?
C01C C00V C00Y Y001 119.03(19) . . . . ?
C00F C008 C00Z C01J -17.0(3) . . . . ?
C007 C008 C00Z C01J 161.5(2) . . . . ?
Y002 C008 C00Z C01J 73.5(2) . . . . ?
C00F C008 C00Z C01R 107.6(3) . . . . ?
C007 C008 C00Z C01R -74.0(3) . . . . ?
Y002 C008 C00Z C01R -161.93(16) . . . . ?
C00I C00P C010 C017 2.8(3) . . . . ?
Y001 C00P C010 C017 -64.2(2) . . . . ?
C00I C00P C010 Y001 67.0(2) . . . . ?
C008 C00F C011 C00X 2.0(4) . . . . ?
Y002 C00F C011 C00X 64.9(2) . . . . ?
C008 C00F C011 Y002 -62.9(2) . . . . ?
C00R C00X C011 C00F -2.2(4) . . . . ?
Y002 C00X C011 C00F -63.6(2) . . . . ?
C00R C00X C011 Y002 61.3(2) . . . . ?
C00M C00Q C012 C00U 0.9(4) . . . . ?
C00B C00U C012 C00Q -0.2(4) . . . . ?
N004 C00A C013 C01A 173.6(2) . . . . ?
N003 C00A C013 C01A -6.0(3) . . . . ?
N004 C00A C013 C01E -63.0(2) . . . . ?
N003 C00A C013 C01E 117.4(2) . . . . ?
N004 C00A C013 C00N 52.3(2) . . . . ?
N003 C00A C013 C00N -127.3(2) . . . . ?
C00U C00B C016 C01Q 73.7(3) . . . . ?
C00C C00B C016 C01Q -106.0(3) . . . . ?
C00U C00B C016 C01P -49.5(3) . . . . ?
C00C C00B C016 C01P 130.8(2) . . . . ?
C00P C010 C017 C00Y 0.9(3) . . . . ?
Y001 C010 C017 C00Y -63.47(18) . . . . ?
C00P C010 C017 C014 -179.0(2) . . . . ?
Y001 C010 C017 C014 116.6(2) . . . . ?
C00P C010 C017 Y001 64.3(2) . . . . ?
N006 C00Y C017 C010 174.4(2) . . . . ?
C00V C00Y C017 C010 -4.0(3) . . . . ?
Y001 C00Y C017 C010 62.77(18) . . . . ?
N006 C00Y C017 C014 -5.7(3) . . . . ?
C00V C00Y C017 C014 175.9(2) . . . . ?
Y001 C00Y C017 C014 -117.31(19) . . . . ?
N006 C00Y C017 Y001 111.65(19) . . . . ?
C00V C00Y C017 Y001 -66.80(19) . . . . ?
C015 C014 C017 C010 105.3(3) . . . . ?
C01S C014 C017 C010 -18.0(3) . . . . ?
C015 C014 C017 C00Y -74.6(3) . . . . ?
C01S C014 C017 C00Y 162.1(2) . . . . ?
C015 C014 C017 Y001 -164.56(15) . . . . ?
C01S C014 C017 Y001 72.2(2) . . . . ?
C01K C00O C018 C01O 96.1(3) . . . . ?
C00E C00O C018 C01O -84.3(3) . . . . ?
C01K C00O C018 C01M -28.5(3) . . . . ?
C00E C00O C018 C01M 151.1(2) . . . . ?
C00E C00T C019 C01G -0.4(4) . . . . ?
C00H C00T C019 C01G 179.4(2) . . . . ?
C00I C00V C01C C01T 16.6(3) . . . . ?
C00Y C00V C01C C01T -163.5(2) . . . . ?
Y001 C00V C01C C01T -77.2(3) . . . . ?
C00I C00V C01C C01F -107.9(3) . . . . ?
C00Y C00V C01C C01F 72.0(3) . . . . ?
Y001 C00V C01C C01F 158.26(17) . . . . ?
C00X C00R C01D C01N 25.6(3) . . . . ?
C007 C00R C01D C01N -154.9(2) . . . . ?
Y002 C00R C01D C01N -67.9(3) . . . . ?
C00X C00R C01D C01V -99.3(3) . . . . ?
C007 C00R C01D C01V 80.1(3) . . . . ?
Y002 C00R C01D C01V 167.18(17) . . . . ?
C00T C019 C01G C01K 1.6(4) . . . . ?
C00Q C00M C01I C1 93.2(4) . . . . ?
C00C C00M C01I C1 -86.7(4) . . . . ?
C00Q C00M C01I C01W -38.9(4) . . . . ?
C00C C00M C01I C01W 141.2(3) . . . . ?
C019 C01G C01K C00O 0.3(4) . . . . ?
C00E C00O C01K C01G -3.3(4) . . . . ?
C018 C00O C01K C01G 176.3(2) . . . . ?
N006 C009 C01L C01X 55.4(3) . . . . ?
N005 C009 C01L C01X -122.6(3) . . . . ?
N006 C009 C01L C01B 177.9(2) . . . . ?
N005 C009 C01L C01B -0.2(4) . . . . ?
N006 C009 C01L C01U -61.1(3) . . . . ?
N005 C009 C01L C01U 120.9(3) . . . . ?
C01Y C01Y C01Z C3 -80.6(7) 3_766 . . . ?
