#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/71/7107194.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_7107194
loop_
_publ_author_name
'Jianhua Cheng'
'Zhaomin Hou'
_publ_section_title
;
 Cationic terminal hydrido rare earth complexes bearing an amidinate
 ancillary ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              814
_journal_paper_doi               10.1039/c1cc14949k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C126 H152 B2 N4 O4 Y2'
_chemical_formula_weight         1985.96
_chemical_name_common            (((Ph-NCN)YH(THF)2)(BPh4))2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.236(5)
_cell_angle_beta                 106.900(5)
_cell_angle_gamma                98.019(5)
_cell_formula_units_Z            1
_cell_length_a                   15.062(5)
_cell_length_b                   16.053(5)
_cell_length_c                   16.125(5)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.47
_cell_volume                     3214.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Two disorder C6H5Cl molecule per formual unit of [(Ph-NCN)YH(THF)2][BPh4]
were not modelled and the disordered density was taken into account
using the SQUEEZE/PLATON procedure.
(Sluis, P. van der; Spek, A. L. Acta Crystallogr.
1990, A46, 194?01) as implemented in PLATON (Spek, A.L. Acta
Crystallogr. 1990, A46, C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7?3.
PLATON - a multipurpose crystallographic tool. Utrecht University,
Utrecht, The Netherlands).
;
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                6141
_reflns_number_total             11136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14949k.txt
_cod_data_source_block           4-Y
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107194
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.7904(4) 0.0825(4) 0.1509(4) 0.0798(16) Uani 1 1 d . . .
H2A H 0.7883 0.1093 0.1055 0.096 Uiso 1 1 calc R A 1
H2B H 0.7746 0.0113 0.1129 0.096 Uiso 1 1 calc R A 1
C3 C 0.8861(10) 0.2169(9) 0.3047(9) 0.092(3) Uani 0.647(13) 1 d PD B 2
H3A H 0.8916 0.2849 0.3219 0.110 Uiso 0.647(13) 1 calc PR B 2
H3B H 0.9441 0.2158 0.3524 0.110 Uiso 0.647(13) 1 calc PR B 2
C4 C 0.8797(7) 0.1599(8) 0.2008(8) 0.092(3) Uani 0.647(13) 1 d PD B 2
H4A H 0.8783 0.2003 0.1685 0.110 Uiso 0.647(13) 1 calc PR B 2
H4B H 0.9358 0.1344 0.2004 0.110 Uiso 0.647(13) 1 calc PR B 2
C3' C 0.883(2) 0.2037(18) 0.3327(17) 0.092(3) Uani 0.353(13) 1 d PD B 1
H3'1 H 0.9235 0.2049 0.3939 0.110 Uiso 0.353(13) 1 calc PR B 1
H3'2 H 0.8994 0.2692 0.3406 0.110 Uiso 0.353(13) 1 calc PR B 1
C4' C 0.8915(13) 0.1300(16) 0.2418(15) 0.092(3) Uani 0.353(13) 1 d PD B 1
H4'1 H 0.9129 0.0794 0.2545 0.110 Uiso 0.353(13) 1 calc PR B 1
H4'2 H 0.9410 0.1612 0.2263 0.110 Uiso 0.353(13) 1 calc PR B 1
C5 C 0.7914(4) 0.1698(4) 0.3100(4) 0.0823(16) Uani 1 1 d . . .
H5A H 0.7673 0.2250 0.3405 0.099 Uiso 1 1 calc R B 1
H5B H 0.7843 0.1296 0.3415 0.099 Uiso 1 1 calc R B 1
C6 C 0.6796(4) 0.3106(3) 0.1930(3) 0.0627(13) Uani 1 1 d . . .
H6A H 0.7475 0.3170 0.1978 0.075 Uiso 1 1 calc R . .
H6B H 0.6769 0.3180 0.2563 0.075 Uiso 1 1 calc R . .
C7 C 0.6448(4) 0.3824(3) 0.1717(5) 0.0838(18) Uani 1 1 d . . .
H7A H 0.6970 0.4450 0.2077 0.101 Uiso 1 1 calc R . .
H7B H 0.5884 0.3927 0.1900 0.101 Uiso 1 1 calc R . .
C8 C 0.6157(4) 0.3373(4) 0.0603(5) 0.0813(17) Uani 1 1 d . . .
H8A H 0.5680 0.3640 0.0314 0.098 Uiso 1 1 calc R . .
H8B H 0.6731 0.3469 0.0434 0.098 Uiso 1 1 calc R . .
C9 C 0.5706(3) 0.2321(3) 0.0252(3) 0.0573(12) Uani 1 1 d . . .
H9A H 0.4991 0.2165 0.0048 0.069 Uiso 1 1 calc R . .
H9B H 0.5849 0.1903 -0.0322 0.069 Uiso 1 1 calc R . .
C10 C 0.4950(3) 0.1215(3) 0.2813(3) 0.0359(9) Uani 1 1 d . B .
C11 C 0.4672(3) 0.1407(3) 0.3666(3) 0.0437(10) Uani 1 1 d . . .
C12 C 0.5074(3) 0.1077(3) 0.4316(3) 0.0535(12) Uani 1 1 d . . .
H12 H 0.5518 0.0718 0.4202 0.064 Uiso 1 1 calc R . .
C13 C 0.4830(4) 0.1268(3) 0.5126(4) 0.0712(15) Uani 1 1 d . . .
H13 H 0.5104 0.1039 0.5566 0.085 Uiso 1 1 calc R . .
C14 C 0.4185(4) 0.1793(3) 0.5299(4) 0.0677(14) Uani 1 1 d . . .
H14 H 0.4021 0.1921 0.5858 0.081 Uiso 1 1 calc R . .
C15 C 0.3786(3) 0.2125(3) 0.4681(3) 0.0549(12) Uani 1 1 d . . .
H15 H 0.3341 0.2481 0.4805 0.066 Uiso 1 1 calc R . .
C16 C 0.4030(3) 0.1944(3) 0.3862(3) 0.0474(11) Uani 1 1 d . . .
H16 H 0.3758 0.2186 0.3435 0.057 Uiso 1 1 calc R . .
C17 C 0.5163(3) 0.2862(3) 0.3034(3) 0.0380(10) Uani 1 1 d . . .
C18 C 0.4495(3) 0.3140(3) 0.2462(3) 0.0434(10) Uani 1 1 d . . .
C19 C 0.3770(3) 0.2430(3) 0.1413(3) 0.0474(11) Uani 1 1 d . . .
H19 H 0.4108 0.1970 0.1095 0.057 Uiso 1 1 calc R . .
C20 C 0.3456(3) 0.2889(3) 0.0763(4) 0.0659(14) Uani 1 1 d . . .
H20A H 0.2993 0.2387 0.0096 0.099 Uiso 1 1 calc R . .
H20B H 0.4028 0.3207 0.0714 0.099 Uiso 1 1 calc R . .
H20C H 0.3144 0.3369 0.1062 0.099 Uiso 1 1 calc R . .
C21 C 0.2878(3) 0.1826(3) 0.1378(4) 0.0683(14) Uani 1 1 d . . .
H21A H 0.2440 0.1376 0.0683 0.103 Uiso 1 1 calc R . .
H21B H 0.2539 0.2251 0.1712 0.103 Uiso 1 1 calc R . .
H21C H 0.3077 0.1460 0.1717 0.103 Uiso 1 1 calc R . .
C22 C 0.4508(4) 0.4108(3) 0.2906(4) 0.0572(13) Uani 1 1 d . . .
H22 H 0.4051 0.4309 0.2547 0.069 Uiso 1 1 calc R . .
C23 C 0.5170(4) 0.4774(3) 0.3854(4) 0.0619(13) Uani 1 1 d . . .
H23 H 0.5169 0.5427 0.4143 0.074 Uiso 1 1 calc R . .
C24 C 0.5835(3) 0.4489(3) 0.4382(4) 0.0578(12) Uani 1 1 d . . .
H24 H 0.6299 0.4957 0.5029 0.069 Uiso 1 1 calc R . .
C25 C 0.5844(3) 0.3537(3) 0.3990(3) 0.0475(11) Uani 1 1 d . . .
C26 C 0.6610(3) 0.3291(3) 0.4623(3) 0.0553(12) Uani 1 1 d . . .
H26 H 0.6527 0.2586 0.4231 0.066 Uiso 1 1 calc R . .
C27 C 0.6501(4) 0.3478(3) 0.5586(4) 0.0733(15) Uani 1 1 d . . .
H27A H 0.7001 0.3300 0.5963 0.110 Uiso 1 1 calc R . .
H27B H 0.5854 0.3089 0.5435 0.110 Uiso 1 1 calc R . .
H27C H 0.6575 0.4165 0.5983 0.110 Uiso 1 1 calc R . .
C28 C 0.7643(4) 0.3856(3) 0.4852(4) 0.0802(16) Uani 1 1 d . . .
H28A H 0.8123 0.3685 0.5258 0.120 Uiso 1 1 calc R . .
H28B H 0.7735 0.4551 0.5218 0.120 Uiso 1 1 calc R . .
H28C H 0.7727 0.3693 0.4227 0.120 Uiso 1 1 calc R . .
C29 C 0.4738(3) -0.0517(3) 0.2257(3) 0.0417(10) Uani 1 1 d . . .
C30 C 0.3757(3) -0.0960(3) 0.2009(3) 0.0458(11) Uani 1 1 d . . .
C31 C 0.2945(3) -0.0547(3) 0.1723(3) 0.0553(12) Uani 1 1 d . . .
H31 H 0.3254 0.0108 0.1840 0.066 Uiso 1 1 calc R . .
C32 C 0.2293(4) -0.1163(4) 0.0630(4) 0.0906(18) Uani 1 1 d . . .
H32A H 0.1780 -0.0878 0.0463 0.136 Uiso 1 1 calc R . .
H32B H 0.1997 -0.1817 0.0489 0.136 Uiso 1 1 calc R . .
H32C H 0.2680 -0.1192 0.0230 0.136 Uiso 1 1 calc R . .
C33 C 0.2345(4) -0.0421(4) 0.2353(4) 0.0782(16) Uani 1 1 d . . .
H33A H 0.1835 -0.0150 0.2144 0.117 Uiso 1 1 calc R . .
H33B H 0.2768 0.0019 0.3055 0.117 Uiso 1 1 calc R . .
H33C H 0.2044 -0.1050 0.2266 0.117 Uiso 1 1 calc R . .
C34 C 0.3518(4) -0.1839(3) 0.1970(3) 0.0583(12) Uani 1 1 d . . .
H34 H 0.2861 -0.2137 0.1828 0.070 Uiso 1 1 calc R . .
C35 C 0.4196(4) -0.2298(3) 0.2128(4) 0.0666(14) Uani 1 1 d . . .
H35 H 0.4004 -0.2914 0.2076 0.080 Uiso 1 1 calc R . .
C36 C 0.5136(4) -0.1878(3) 0.2358(3) 0.0563(12) Uani 1 1 d . . .
H36 H 0.5599 -0.2207 0.2461 0.068 Uiso 1 1 calc R . .
C37 C 0.5448(3) -0.0970(3) 0.2449(3) 0.0449(11) Uani 1 1 d . . .
C38 C 0.6516(3) -0.0522(3) 0.2749(3) 0.0501(11) Uani 1 1 d . . .
H38 H 0.6600 0.0137 0.2820 0.060 Uiso 1 1 calc R . .
C39 C 0.7151(4) -0.0390(4) 0.3770(4) 0.0876(17) Uani 1 1 d . . .
H39A H 0.7837 -0.0096 0.3935 0.131 Uiso 1 1 calc R . .
H39B H 0.7066 -0.1022 0.3737 0.131 Uiso 1 1 calc R . .
H39C H 0.6951 0.0030 0.4286 0.131 Uiso 1 1 calc R . .
C40 C 0.6891(4) -0.1072(3) 0.1978(4) 0.0686(14) Uani 1 1 d . . .
H40A H 0.7586 -0.0749 0.2208 0.103 Uiso 1 1 calc R . .
H40B H 0.6533 -0.1095 0.1351 0.103 Uiso 1 1 calc R . .
H40C H 0.6801 -0.1732 0.1872 0.103 Uiso 1 1 calc R . .
C41 C 0.1363(3) 0.2851(3) 0.5233(3) 0.0413(10) Uani 1 1 d . . .
C42 C 0.1702(3) 0.3461(3) 0.4899(3) 0.0488(11) Uani 1 1 d . . .
H42 H 0.1919 0.4139 0.5338 0.059 Uiso 1 1 calc R . .
C43 C 0.1738(3) 0.3128(3) 0.3968(3) 0.0521(11) Uani 1 1 d . . .
H43 H 0.1959 0.3574 0.3775 0.063 Uiso 1 1 calc R . .
C44 C 0.1453(3) 0.2151(4) 0.3321(3) 0.0582(12) Uani 1 1 d . . .
H44 H 0.1467 0.1916 0.2677 0.070 Uiso 1 1 calc R . .
C45 C 0.1146(3) 0.1516(3) 0.3620(4) 0.0611(13) Uani 1 1 d . . .
H45 H 0.0963 0.0838 0.3190 0.073 Uiso 1 1 calc R . .
C46 C 0.1106(3) 0.1877(3) 0.4557(3) 0.0509(11) Uani 1 1 d . . .
H46 H 0.0888 0.1425 0.4744 0.061 Uiso 1 1 calc R . .
C47 C 0.0570(3) 0.2418(3) 0.6336(3) 0.0461(11) Uani 1 1 d . . .
C48 C 0.0795(3) 0.1639(3) 0.6411(3) 0.0563(12) Uani 1 1 d . . .
H48 H 0.1448 0.1623 0.6538 0.068 Uiso 1 1 calc R . .
C49 C 0.0129(4) 0.0885(3) 0.6311(4) 0.0724(15) Uani 1 1 d . . .
H49 H 0.0317 0.0355 0.6342 0.087 Uiso 1 1 calc R . .
C50 C -0.0810(4) 0.0910(4) 0.6168(4) 0.0789(16) Uani 1 1 d . . .
H50 H -0.1273 0.0404 0.6115 0.095 Uiso 1 1 calc R . .
C51 C -0.1069(4) 0.1663(4) 0.6101(4) 0.0803(16) Uani 1 1 d . . .
H51 H -0.1716 0.1688 0.6001 0.096 Uiso 1 1 calc R . .
C52 C -0.0375(4) 0.2403(3) 0.6182(4) 0.0643(13) Uani 1 1 d . . .
H52 H -0.0572 0.2921 0.6126 0.077 Uiso 1 1 calc R . .
C53 C 0.1012(3) 0.4245(3) 0.6707(3) 0.0464(11) Uani 1 1 d . . .
C54 C 0.1224(3) 0.4878(3) 0.7696(4) 0.0575(12) Uani 1 1 d . . .
H54 H 0.1622 0.4763 0.8189 0.069 Uiso 1 1 calc R . .
C55 C 0.0884(4) 0.5673(4) 0.8006(4) 0.0767(15) Uani 1 1 d . . .
H55 H 0.1054 0.6087 0.8696 0.092 Uiso 1 1 calc R . .
C56 C 0.0305(4) 0.5866(4) 0.7319(5) 0.0696(15) Uani 1 1 d . . .
H56 H 0.0062 0.6403 0.7526 0.084 Uiso 1 1 calc R . .
C57 C 0.0087(3) 0.5270(3) 0.6339(4) 0.0623(13) Uani 1 1 d . . .
H57 H -0.0295 0.5402 0.5854 0.075 Uiso 1 1 calc R . .
C58 C 0.0419(3) 0.4472(3) 0.6041(4) 0.0559(12) Uani 1 1 d . . .
H58 H 0.0233 0.4057 0.5348 0.067 Uiso 1 1 calc R . .
C59 C 0.2461(3) 0.3498(3) 0.7148(3) 0.0420(10) Uani 1 1 d . . .
C60 C 0.2633(4) 0.3560(3) 0.8082(3) 0.0556(12) Uani 1 1 d . . .
H60 H 0.2088 0.3389 0.8226 0.067 Uiso 1 1 calc R . .
C61 C 0.3566(4) 0.3862(3) 0.8808(4) 0.0605(13) Uani 1 1 d . . .
H61 H 0.3650 0.3899 0.9431 0.073 Uiso 1 1 calc R . .
C62 C 0.4359(4) 0.4102(3) 0.8611(4) 0.0621(13) Uani 1 1 d . . .
H62 H 0.4997 0.4320 0.9103 0.075 Uiso 1 1 calc R . .
C63 C 0.4230(3) 0.4029(3) 0.7708(4) 0.0555(12) Uani 1 1 d . . .
H63 H 0.4778 0.4178 0.7561 0.067 Uiso 1 1 calc R . .
C64 C 0.3303(3) 0.3737(3) 0.7013(3) 0.0446(10) Uani 1 1 d . . .
H64 H 0.3237 0.3698 0.6392 0.053 Uiso 1 1 calc R . .
B1 B 0.1361(4) 0.3254(3) 0.6357(4) 0.0430(12) Uani 1 1 d . . .
N1 N 0.5157(2) 0.1870(2) 0.2532(2) 0.0368(8) Uani 1 1 d . B .
N2 N 0.5043(2) 0.0364(2) 0.2227(2) 0.0397(8) Uani 1 1 d . B .
O1 O 0.7267(2) 0.1111(2) 0.2028(2) 0.0578(8) Uani 1 1 d . B .
O2 O 0.61409(19) 0.21794(17) 0.10951(19) 0.0451(7) Uani 1 1 d . B .
Y1 Y 0.56354(3) 0.08977(3) 0.13143(3) 0.03847(14) Uani 1 1 d . . .
H1 H 0.557(2) -0.031(2) 0.003(2) 0.044(10) 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 0.0033 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'
B B 0.0013 0.0007 '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'
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
C4 C2 O1 108.8(6) . .
C4 C2 C4' 37.0(7) . .
O1 C2 C4' 100.1(8) . .
C4 C2 H2A 75.3 . .
O1 C2 H2A 111.8 . .
C4' C2 H2A 111.8 . .
C4 C2 H2B 133.0 . .
O1 C2 H2B 111.8 . .
C4' C2 H2B 111.8 . .
H2A C2 H2B 109.5 . .
C4 C3 C5 107.6(8) . .
C4 C3 H3A 110.2 . .
C5 C3 H3A 110.2 . .
C4 C3 H3B 110.2 . .
C5 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
C2 C4 C3 104.9(7) . .
C2 C4 H4A 110.8 . .
C3 C4 H4A 110.8 . .
C2 C4 H4B 110.8 . .
C3 C4 H4B 110.8 . .
H4A C4 H4B 108.8 . .
C5 C3' C4' 99.4(15) . .
C5 C3' H3'1 111.9 . .
C4' C3' H3'1 111.9 . .
C5 C3' H3'2 111.9 . .
C4' C3' H3'2 111.9 . .
H3'1 C3' H3'2 109.6 . .
C3' C4' C2 110.0(14) . .
C3' C4' H4'1 109.7 . .
C2 C4' H4'1 109.7 . .
C3' C4' H4'2 109.7 . .
C2 C4' H4'2 109.7 . .
H4'1 C4' H4'2 108.2 . .
C3' C5 O1 117.8(10) . .
C3' C5 C3 21.0(13) . .
O1 C5 C3 101.2(6) . .
C3' C5 H5A 107.9 . .
O1 C5 H5A 107.9 . .
C3 C5 H5A 103.8 . .
C3' C5 H5B 107.9 . .
O1 C5 H5B 107.9 . .
C3 C5 H5B 127.7 . .
H5A C5 H5B 107.2 . .
O2 C6 C7 104.9(4) . .
O2 C6 H6A 110.8 . .
C7 C6 H6A 110.8 . .
O2 C6 H6B 110.8 . .
C7 C6 H6B 110.8 . .
H6A C6 H6B 108.8 . .
C6 C7 C8 102.8(4) . .
C6 C7 H7A 111.2 . .
C8 C7 H7A 111.2 . .
C6 C7 H7B 111.2 . .
C8 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
C9 C8 C7 102.0(4) . .
C9 C8 H8A 111.4 . .
C7 C8 H8A 111.4 . .
C9 C8 H8B 111.4 . .
C7 C8 H8B 111.4 . .
H8A C8 H8B 109.2 . .
O2 C9 C8 105.9(4) . .
O2 C9 H9A 110.5 . .
C8 C9 H9A 110.5 . .
O2 C9 H9B 110.5 . .
C8 C9 H9B 110.5 . .
H9A C9 H9B 108.7 . .
N1 C10 N2 111.5(3) . .
N1 C10 C11 124.4(3) . .
N2 C10 C11 124.1(3) . .
N1 C10 Y1 55.93(18) . .
N2 C10 Y1 55.80(18) . .
C11 C10 Y1 175.2(3) . .
C12 C11 C16 118.5(4) . .
C12 C11 C10 120.0(4) . .
C16 C11 C10 121.5(4) . .
C13 C12 C11 120.4(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.0(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.9(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 119.8(4) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C11 120.4(4) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
C25 C17 C18 121.2(3) . .
C25 C17 N1 122.7(3) . .
C18 C17 N1 115.8(3) . .
C22 C18 C17 117.7(4) . .
C22 C18 C19 120.0(4) . .
C17 C18 C19 122.3(3) . .
C18 C19 C21 113.1(4) . .
C18 C19 C20 114.1(4) . .
C21 C19 C20 109.6(4) . .
C18 C19 H19 106.5 . .
C21 C19 H19 106.5 . .
C20 C19 H19 106.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C18 121.2(4) . .
C23 C22 H22 119.4 . .
C18 C22 H22 119.4 . .
C22 C23 C24 119.9(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 121.6(4) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C24 C25 C17 118.4(4) . .
C24 C25 C26 117.9(4) . .
C17 C25 C26 123.6(4) . .
C27 C26 C25 112.4(4) . .
C27 C26 C28 109.8(4) . .
C25 C26 C28 110.9(4) . .
C27 C26 H26 107.9 . .
C25 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C37 120.5(4) . .
C30 C29 N2 121.7(4) . .
C37 C29 N2 117.5(3) . .
C34 C30 C29 117.9(4) . .
C34 C30 C31 118.7(4) . .
C29 C30 C31 123.2(4) . .
C32 C31 C33 110.3(4) . .
C32 C31 C30 111.1(4) . .
C33 C31 C30 112.5(4) . .
C32 C31 H31 107.6 . .
C33 C31 H31 107.6 . .
C30 C31 H31 107.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C30 122.1(4) . .
C35 C34 H34 119.0 . .
C30 C34 H34 119.0 . .
C36 C35 C34 120.0(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 121.7(4) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C36 C37 C29 117.7(4) . .
C36 C37 C38 119.0(4) . .
C29 C37 C38 123.2(4) . .
C40 C38 C37 112.9(4) . .
C40 C38 C39 109.7(4) . .
C37 C38 C39 112.4(4) . .
C40 C38 H38 107.2 . .
C37 C38 H38 107.2 . .
C39 C38 H38 107.2 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C46 C41 C42 113.7(4) . .
C46 C41 B1 123.0(4) . .
C42 C41 B1 123.2(3) . .
C43 C42 C41 123.7(4) . .
C43 C42 H42 118.2 . .
C41 C42 H42 118.2 . .
C44 C43 C42 119.9(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 119.1(4) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C44 C45 C46 119.5(4) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C41 C46 C45 124.2(4) . .
C41 C46 H46 117.9 . .
C45 C46 H46 117.9 . .
C52 C47 C48 114.6(4) . .
C52 C47 B1 122.9(4) . .
C48 C47 B1 122.4(4) . .
C49 C48 C47 123.9(4) . .
C49 C48 H48 118.1 . .
C47 C48 H48 118.1 . .
C50 C49 C48 119.3(5) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C51 C50 C49 119.4(5) . .
C51 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
C50 C51 C52 119.6(5) . .
C50 C51 H51 120.2 . .
C52 C51 H51 120.2 . .
C47 C52 C51 123.3(5) . .
C47 C52 H52 118.4 . .
C51 C52 H52 118.4 . .
C54 C53 C58 114.0(4) . .
C54 C53 B1 121.9(4) . .
C58 C53 B1 123.8(4) . .
C53 C54 C55 123.2(5) . .
C53 C54 H54 118.4 . .
C55 C54 H54 118.4 . .
C56 C55 C54 120.4(5) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C57 C56 C55 118.4(5) . .
C57 C56 H56 120.8 . .
C55 C56 H56 120.8 . .
C56 C57 C58 120.5(5) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C57 C58 C53 123.4(5) . .
C57 C58 H58 118.3 . .
C53 C58 H58 118.3 . .
C64 C59 C60 113.4(4) . .
C64 C59 B1 124.4(4) . .
C60 C59 B1 122.1(4) . .
C61 C60 C59 123.1(4) . .
C61 C60 H60 118.5 . .
C59 C60 H60 118.5 . .
C62 C61 C60 119.3(5) . .
C62 C61 H61 120.4 . .
C60 C61 H61 120.4 . .
C63 C62 C61 119.8(5) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C62 C63 C64 119.5(5) . .
C62 C63 H63 120.2 . .
C64 C63 H63 120.2 . .
C63 C64 C59 124.9(4) . .
C63 C64 H64 117.6 . .
C59 C64 H64 117.6 . .
C59 B1 C41 109.2(3) . .
C59 B1 C47 111.1(3) . .
C41 B1 C47 108.3(3) . .
C59 B1 C53 109.4(3) . .
C41 B1 C53 111.3(3) . .
C47 B1 C53 107.6(3) . .
C10 N1 C17 125.1(3) . .
C10 N1 Y1 95.3(2) . .
C17 N1 Y1 139.1(2) . .
C10 N2 C29 124.1(3) . .
C10 N2 Y1 95.4(2) . .
C29 N2 Y1 140.4(2) . .
C2 O1 C5 105.6(4) . .
C2 O1 Y1 126.5(3) . .
C5 O1 Y1 127.3(3) . .
C6 O2 C9 108.0(3) . .
C6 O2 Y1 121.5(2) . .
C9 O2 Y1 128.4(2) . .
O1 Y1 O2 84.90(10) . .
O1 Y1 N2 100.92(11) . .
O2 Y1 N2 147.18(10) . .
O1 Y1 N1 108.61(11) . .
O2 Y1 N1 89.86(10) . .
N2 Y1 N1 57.54(10) . .
O1 Y1 C10 105.37(11) . .
O2 Y1 C10 118.42(10) . .
N2 Y1 C10 28.81(10) . .
N1 Y1 C10 28.80(10) . .
O1 Y1 Y1 116.96(8) . 2_655
O2 Y1 Y1 96.92(7) . 2_655
N2 Y1 Y1 108.53(8) . 2_655
N1 Y1 Y1 134.32(8) . 2_655
C10 Y1 Y1 126.75(8) . 2_655
O1 Y1 H1 88.3(9) . .
O2 Y1 H1 103.6(8) . .
N2 Y1 H1 108.8(8) . .
N1 Y1 H1 159.5(9) . .
C10 Y1 H1 136.5(8) . .
Y1 Y1 H1 29.9(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C4 1.431(10) .
C2 O1 1.449(5) .
C2 C4' 1.57(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.492(10) .
C3 C5 1.561(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3' C5 1.28(3) .
C3' C4' 1.497(15) .
C3' H3'1 0.9900 .
C3' H3'2 0.9900 .
C4' H4'1 0.9900 .
C4' H4'2 0.9900 .
C5 O1 1.484(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O2 1.452(5) .
C6 C7 1.457(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.512(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.508(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O2 1.455(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.344(4) .
C10 N2 1.344(4) .
C10 C11 1.474(5) .
C10 Y1 2.777(4) .
C11 C12 1.393(5) .
C11 C16 1.399(5) .
C12 C13 1.379(6) .
C12 H12 0.9500 .
C13 C14 1.383(6) .
C13 H13 0.9500 .
C14 C15 1.354(6) .
C14 H14 0.9500 .
C15 C16 1.395(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C25 1.396(6) .
C17 C18 1.414(5) .
C17 N1 1.443(4) .
C18 C22 1.402(5) .
C18 C19 1.512(6) .
C19 C21 1.515(6) .
C19 C20 1.529(5) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.377(6) .
C22 H22 0.9500 .
C23 C24 1.379(6) .
C23 H23 0.9500 .
C24 C25 1.386(5) .
C24 H24 0.9500 .
C25 C26 1.522(6) .
C26 C27 1.513(6) .
C26 C28 1.538(6) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.404(5) .
C29 C37 1.410(5) .
C29 N2 1.449(5) .
C30 C34 1.377(5) .
C30 C31 1.519(6) .
C31 C32 1.512(7) .
C31 C33 1.515(6) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.367(6) .
C34 H34 0.9500 .
C35 C36 1.347(6) .
C35 H35 0.9500 .
C36 C37 1.397(5) .
C36 H36 0.9500 .
C37 C38 1.505(6) .
C38 C40 1.502(6) .
C38 C39 1.550(6) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.384(5) .
C41 C42 1.407(5) .
C41 B1 1.646(6) .
C42 C43 1.383(5) .
C42 H42 0.9500 .
C43 C44 1.375(6) .
C43 H43 0.9500 .
C44 C45 1.379(6) .
C44 H44 0.9500 .
C45 C46 1.392(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.367(6) .
C47 C48 1.384(5) .
C47 B1 1.647(6) .
C48 C49 1.378(6) .
C48 H48 0.9500 .
C49 C50 1.374(7) .
C49 H49 0.9500 .
C50 C51 1.358(7) .
C50 H50 0.9500 .
C51 C52 1.401(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.383(6) .
C53 C58 1.396(6) .
C53 B1 1.663(6) .
C54 C55 1.389(6) .
C54 H54 0.9500 .
C55 C56 1.374(7) .
C55 H55 0.9500 .
C56 C57 1.358(6) .
C56 H56 0.9500 .
C57 C58 1.384(6) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.379(5) .
C59 C60 1.408(5) .
C59 B1 1.639(6) .
C60 C61 1.396(6) .
C60 H60 0.9500 .
C61 C62 1.368(6) .
C61 H61 0.9500 .
C62 C63 1.361(6) .
C62 H62 0.9500 .
C63 C64 1.374(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
N1 Y1 2.310(3) .
N2 Y1 2.307(3) .
O1 Y1 2.294(3) .
O2 Y1 2.297(3) .
Y1 Y1 3.6419(13) 2_655
Y1 H1 2.11(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.010 0.000 810 202 ' '
2 0.097 0.929 0.595 7 0 ' '
3 0.903 0.071 0.405 7 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182264
