#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306610.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_4306610
loop_
_publ_author_name
'Andrian P. Milanov'
'Roland A. Fischer'
'Anjana Devi'
_publ_contact_author
;
        Anjana Devi
        Department of Inorganic Chemistry II
        Ruhr-University Bochum
        Universitaetsstr. 150
        44801 Bochum
        Germany
;
_publ_contact_author_email       anjana.devi@ruhr-uni-bochum.de
_publ_contact_author_fax         '049 234 321-4174'
_publ_contact_author_phone       '049 234 32-24150'
_publ_section_title
;
Synthesis, Characterization, and Thermal Properties of Homoleptic
Rare-Earth Guanidinates: Promising Precursors for MOCVD and ALD of
Rare-Earth Oxide Thin Films
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11405
_journal_page_last               11416
_journal_paper_doi               10.1021/ic801432b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H60 N9 Y'
_chemical_formula_weight         599.75
_chemical_name_common            'Y(ⁱPrN)₂CNMe₂ (1a)'
_chemical_name_systematic
; 
 ? 
;
_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                91.657(4)
_cell_angle_beta                 95.859(4)
_cell_angle_gamma                115.249(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7165(5)
_cell_length_b                   11.1694(6)
_cell_length_c                   16.1278(6)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      2.589
_cell_volume                     1731.25(16)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '887 images at 1.0 deg. in ω and 20 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3915
_reflns_number_total             6062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_1.cif
_cod_data_source_block           cvd232a
_cod_original_cell_volume        1731.25(14)
_cod_database_code               4306610
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
C1 C 0.1409(3) -0.1444(3) 0.26757(17) 0.0184(7) Uani 1 1 d . . .
C2 C 0.2460(3) 0.2683(3) 0.13468(18) 0.0178(7) Uani 1 1 d . . .
C3 C 0.5659(3) 0.2493(3) 0.35966(18) 0.0190(7) Uani 1 1 d . . .
C10 C -0.0383(3) -0.0706(3) 0.28995(18) 0.0240(8) Uani 1 1 d . . .
H10A H -0.0955 -0.1675 0.2943 0.029 Uiso 1 1 calc R . .
C11 C -0.0918(3) -0.0309(4) 0.2091(2) 0.0530(11) Uani 1 1 d . . .
H11A H -0.0833 -0.0819 0.1613 0.079 Uiso 1 1 calc R . .
H11B H -0.0369 0.0642 0.2042 0.079 Uiso 1 1 calc R . .
H11C H -0.1897 -0.0493 0.2097 0.079 Uiso 1 1 calc R . .
C12 C -0.0518(3) 0.0056(4) 0.3640(2) 0.0479(10) Uani 1 1 d . . .
H12A H -0.0193 -0.0225 0.4156 0.072 Uiso 1 1 calc R . .
H12B H -0.1495 -0.0117 0.3641 0.072 Uiso 1 1 calc R . .
H12C H 0.0046 0.1008 0.3607 0.072 Uiso 1 1 calc R . .
C20 C 0.3360(3) -0.1904(3) 0.23828(18) 0.0227(8) Uani 1 1 d . . .
H20A H 0.2751 -0.2787 0.2571 0.027 Uiso 1 1 calc R . .
C21 C 0.3681(3) -0.2111(3) 0.15097(19) 0.0353(9) Uani 1 1 d . . .
H21A H 0.2812 -0.2524 0.1127 0.053 Uiso 1 1 calc R . .
H21B H 0.4157 -0.2690 0.1519 0.053 Uiso 1 1 calc R . .
H21C H 0.4281 -0.1251 0.1319 0.053 Uiso 1 1 calc R . .
C22 C 0.4700(3) -0.1279(3) 0.29889(19) 0.0326(9) Uani 1 1 d . . .
H22A H 0.4479 -0.1163 0.3552 0.049 Uiso 1 1 calc R . .
H22B H 0.5307 -0.0412 0.2811 0.049 Uiso 1 1 calc R . .
H22C H 0.5175 -0.1859 0.2994 0.049 Uiso 1 1 calc R . .
C30 C -0.0176(3) -0.3233(3) 0.34686(19) 0.0355(9) Uani 1 1 d . . .
H30A H 0.0186 -0.2516 0.3918 0.053 Uiso 1 1 calc R . .
H30B H -0.0045 -0.3999 0.3664 0.053 Uiso 1 1 calc R . .
H30C H -0.1170 -0.3493 0.3309 0.053 Uiso 1 1 calc R . .
C31 C 0.0139(3) -0.3719(3) 0.20383(19) 0.0374(9) Uani 1 1 d . . .
H31A H 0.0698 -0.3311 0.1591 0.056 Uiso 1 1 calc R . .
H31B H -0.0846 -0.3989 0.1842 0.056 Uiso 1 1 calc R . .
H31C H 0.0277 -0.4500 0.2193 0.056 Uiso 1 1 calc R . .
C40 C 0.2560(3) 0.4160(3) 0.25335(17) 0.0205(7) Uani 1 1 d . . .
H40A H 0.2440 0.4697 0.2073 0.025 Uiso 1 1 calc R . .
C41 C 0.1435(3) 0.3916(3) 0.30870(18) 0.0324(8) Uani 1 1 d . . .
H41A H 0.0522 0.3422 0.2758 0.049 Uiso 1 1 calc R . .
H41B H 0.1508 0.4769 0.3316 0.049 Uiso 1 1 calc R . .
H41C H 0.1546 0.3400 0.3546 0.049 Uiso 1 1 calc R . .
C42 C 0.3988(3) 0.4931(3) 0.3022(2) 0.0369(9) Uani 1 1 d . . .
H42A H 0.4701 0.5083 0.2650 0.055 Uiso 1 1 calc R . .
H42B H 0.4119 0.4422 0.3481 0.055 Uiso 1 1 calc R . .
H42C H 0.4069 0.5787 0.3251 0.055 Uiso 1 1 calc R . .
C50 C 0.2453(3) 0.1032(3) 0.03003(17) 0.0216(7) Uani 1 1 d . . .
H50A H 0.2003 0.1475 -0.0072 0.026 Uiso 1 1 calc R . .
C51 C 0.3738(3) 0.1111(3) -0.00573(18) 0.0350(9) Uani 1 1 d . . .
H51A H 0.4389 0.2044 -0.0076 0.052 Uiso 1 1 calc R . .
H51B H 0.3470 0.0670 -0.0624 0.052 Uiso 1 1 calc R . .
H51C H 0.4185 0.0670 0.0297 0.052 Uiso 1 1 calc R . .
C52 C 0.1433(3) -0.0402(3) 0.03221(18) 0.0286(8) Uani 1 1 d . . .
H52A H 0.0606 -0.0444 0.0553 0.043 Uiso 1 1 calc R . .
H52B H 0.1868 -0.0856 0.0674 0.043 Uiso 1 1 calc R . .
H52C H 0.1164 -0.0836 -0.0247 0.043 Uiso 1 1 calc R . .
C60 C 0.0967(3) 0.3725(3) 0.07467(19) 0.0317(8) Uani 1 1 d . . .
H60A H 0.0459 0.3324 0.1214 0.048 Uiso 1 1 calc R . .
H60B H 0.0351 0.3365 0.0219 0.048 Uiso 1 1 calc R . .
H60C H 0.1289 0.4690 0.0810 0.048 Uiso 1 1 calc R . .
C61 C 0.3019(3) 0.3959(3) 0.00947(19) 0.0349(9) Uani 1 1 d . . .
H61A H 0.3784 0.3695 0.0151 0.052 Uiso 1 1 calc R . .
H61B H 0.3398 0.4930 0.0146 0.052 Uiso 1 1 calc R . .
H61C H 0.2466 0.3615 -0.0454 0.052 Uiso 1 1 calc R . .
C70 C 0.6762(3) 0.2955(3) 0.23111(17) 0.0218(7) Uani 1 1 d . . .
H70A H 0.7591 0.3531 0.2716 0.026 Uiso 1 1 calc R . .
C71 C 0.7119(3) 0.1992(3) 0.18087(19) 0.0361(9) Uani 1 1 d . . .
H71A H 0.7370 0.1438 0.2189 0.054 Uiso 1 1 calc R . .
H71B H 0.7906 0.2494 0.1506 0.054 Uiso 1 1 calc R . .
H71C H 0.6313 0.1425 0.1409 0.054 Uiso 1 1 calc R . .
C72 C 0.6385(3) 0.3833(3) 0.17241(18) 0.0335(9) Uani 1 1 d . . .
H72A H 0.6166 0.4456 0.2051 0.050 Uiso 1 1 calc R . .
H72B H 0.5573 0.3275 0.1324 0.050 Uiso 1 1 calc R . .
H72C H 0.7173 0.4329 0.1421 0.050 Uiso 1 1 calc R . .
C80 C 0.4220(3) 0.1846(3) 0.47437(17) 0.0218(7) Uani 1 1 d . . .
H80A H 0.5148 0.2124 0.5083 0.026 Uiso 1 1 calc R . .
C81 C 0.3370(3) 0.0371(3) 0.47992(18) 0.0285(8) Uani 1 1 d . . .
H81A H 0.3848 -0.0119 0.4573 0.043 Uiso 1 1 calc R . .
H81B H 0.2452 0.0086 0.4475 0.043 Uiso 1 1 calc R . .
H81C H 0.3260 0.0192 0.5385 0.043 Uiso 1 1 calc R . .
C82 C 0.3506(3) 0.2623(3) 0.50936(18) 0.0325(8) Uani 1 1 d . . .
H82A H 0.4069 0.3574 0.5056 0.049 Uiso 1 1 calc R . .
H82B H 0.3398 0.2449 0.5680 0.049 Uiso 1 1 calc R . .
H82C H 0.2588 0.2350 0.4772 0.049 Uiso 1 1 calc R . .
C90 C 0.8034(3) 0.2727(3) 0.40792(18) 0.0299(8) Uani 1 1 d . . .
H90A H 0.7779 0.2051 0.3612 0.045 Uiso 1 1 calc R . .
H90B H 0.8187 0.2359 0.4603 0.045 Uiso 1 1 calc R . .
H90C H 0.8888 0.3500 0.3994 0.045 Uiso 1 1 calc R . .
C91 C 0.7148(3) 0.4107(3) 0.47882(18) 0.0331(9) Uani 1 1 d . . .
H91A H 0.6340 0.4306 0.4765 0.050 Uiso 1 1 calc R . .
H91B H 0.7980 0.4919 0.4727 0.050 Uiso 1 1 calc R . .
H91C H 0.7276 0.3763 0.5327 0.050 Uiso 1 1 calc R . .
N1 N 0.1069(2) -0.0465(2) 0.28936(14) 0.0210(6) Uani 1 1 d . . .
N2 N 0.2624(2) -0.1055(2) 0.23855(13) 0.0169(6) Uani 1 1 d . . .
N3 N 0.0560(2) -0.2778(2) 0.27529(15) 0.0251(6) Uani 1 1 d . . .
N4 N 0.2410(2) 0.2882(2) 0.21583(14) 0.0202(6) Uani 1 1 d . . .
N5 N 0.2821(2) 0.1717(2) 0.11387(13) 0.0197(6) Uani 1 1 d . . .
N6 N 0.2148(2) 0.3424(2) 0.07427(14) 0.0239(6) Uani 1 1 d . . .
N7 N 0.5609(2) 0.2219(2) 0.27740(14) 0.0179(6) Uani 1 1 d . . .
N8 N 0.4436(2) 0.2132(2) 0.38713(13) 0.0184(6) Uani 1 1 d . . .
N9 N 0.6926(2) 0.3127(2) 0.41203(14) 0.0229(6) Uani 1 1 d . . .
Y1 Y 0.31537(3) 0.12318(3) 0.254021(19) 0.02050(10) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 115.2(2) . . ?
N2 C1 N3 121.9(3) . . ?
N1 C1 N3 122.9(3) . . ?
N2 C1 Y1 57.51(13) . . ?
N1 C1 Y1 57.68(14) . . ?
N3 C1 Y1 178.9(2) . . ?
N4 C2 N5 115.7(2) . . ?
N4 C2 N6 122.7(3) . . ?
N5 C2 N6 121.6(3) . . ?
N4 C2 Y1 57.97(14) . . ?
N5 C2 Y1 57.73(14) . . ?
N6 C2 Y1 178.5(2) . . ?
N8 C3 N7 115.3(2) . . ?
N8 C3 N9 122.9(3) . . ?
N7 C3 N9 121.8(3) . . ?
N8 C3 Y1 57.73(14) . . ?
N7 C3 Y1 57.57(14) . . ?
N9 C3 Y1 179.4(2) . . ?
N1 C10 C12 110.1(2) . . ?
N1 C10 C11 110.3(2) . . ?
C12 C10 C11 110.3(3) . . ?
N1 C10 H10A 108.7 . . ?
C12 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C20 C21 110.7(2) . . ?
N2 C20 C22 109.8(2) . . ?
C21 C20 C22 110.2(3) . . ?
N2 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C22 C20 H20A 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C40 C41 109.4(2) . . ?
N4 C40 C42 111.2(2) . . ?
C41 C40 C42 110.9(2) . . ?
N4 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C42 C40 H40A 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C50 C52 110.4(2) . . ?
N5 C50 C51 110.9(2) . . ?
C52 C50 C51 110.0(3) . . ?
N5 C50 H50A 108.5 . . ?
C52 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C70 C71 109.9(2) . . ?
N7 C70 C72 110.3(2) . . ?
C71 C70 C72 109.8(2) . . ?
N7 C70 H70A 108.9 . . ?
C71 C70 H70A 108.9 . . ?
C72 C70 H70A 108.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C80 C82 110.2(2) . . ?
N8 C80 C81 110.4(2) . . ?
C82 C80 C81 110.4(3) . . ?
N8 C80 H80A 108.6 . . ?
C82 C80 H80A 108.6 . . ?
C81 C80 H80A 108.6 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N9 C90 H90A 109.5 . . ?
N9 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N9 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N9 C91 H91A 109.5 . . ?
N9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C1 N1 C10 121.3(2) . . ?
C1 N1 Y1 93.77(18) . . ?
C10 N1 Y1 137.95(18) . . ?
C1 N2 C20 121.6(2) . . ?
C1 N2 Y1 94.30(16) . . ?
C20 N2 Y1 138.81(18) . . ?
C1 N3 C31 119.8(2) . . ?
C1 N3 C30 122.7(2) . . ?
C31 N3 C30 116.1(2) . . ?
C2 N4 C40 122.1(2) . . ?
C2 N4 Y1 93.62(17) . . ?
C40 N4 Y1 136.71(17) . . ?
C2 N5 C50 122.9(2) . . ?
C2 N5 Y1 93.73(16) . . ?
C50 N5 Y1 138.31(18) . . ?
C2 N6 C60 122.1(2) . . ?
C2 N6 C61 121.5(2) . . ?
C60 N6 C61 116.4(2) . . ?
C3 N7 C70 122.1(2) . . ?
C3 N7 Y1 93.74(17) . . ?
C70 N7 Y1 137.64(17) . . ?
C3 N8 C80 122.8(2) . . ?
C3 N8 Y1 94.02(17) . . ?
C80 N8 Y1 135.88(18) . . ?
C3 N9 C91 122.4(2) . . ?
C3 N9 C90 121.6(2) . . ?
C91 N9 C90 115.7(2) . . ?
N7 Y1 N5 99.75(8) . . ?
N7 Y1 N8 56.95(8) . . ?
N5 Y1 N8 144.05(8) . . ?
N7 Y1 N2 101.81(8) . . ?
N5 Y1 N2 102.14(8) . . ?
N8 Y1 N2 108.94(7) . . ?
N7 Y1 N1 145.96(8) . . ?
N5 Y1 N1 109.99(8) . . ?
N8 Y1 N1 102.06(8) . . ?
N2 Y1 N1 56.74(8) . . ?
N7 Y1 N4 108.70(8) . . ?
N5 Y1 N4 56.93(8) . . ?
N8 Y1 N4 101.69(8) . . ?
N2 Y1 N4 145.17(8) . . ?
N1 Y1 N4 101.37(8) . . ?
N7 Y1 C3 28.69(8) . . ?
N5 Y1 C3 124.09(8) . . ?
N8 Y1 C3 28.26(8) . . ?
N2 Y1 C3 107.41(8) . . ?
N1 Y1 C3 125.91(8) . . ?
N4 Y1 C3 107.42(8) . . ?
N7 Y1 C2 105.61(8) . . ?
N5 Y1 C2 28.53(7) . . ?
N8 Y1 C2 124.72(8) . . ?
N2 Y1 C2 126.32(8) . . ?
N1 Y1 C2 108.43(8) . . ?
N4 Y1 C2 28.41(7) . . ?
C3 Y1 C2 118.70(8) . . ?
N7 Y1 C1 125.72(8) . . ?
N5 Y1 C1 108.41(8) . . ?
N8 Y1 C1 107.52(8) . . ?
N2 Y1 C1 28.19(8) . . ?
N1 Y1 C1 28.55(8) . . ?
N4 Y1 C1 125.58(8) . . ?
C3 Y1 C1 120.01(8) . . ?
C2 Y1 C1 121.28(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.326(3) . ?
C1 N1 1.340(3) . ?
C1 N3 1.392(3) . ?
C1 Y1 2.799(3) . ?
C2 N4 1.331(3) . ?
C2 N5 1.337(3) . ?
C2 N6 1.401(3) . ?
C2 Y1 2.793(3) . ?
C3 N8 1.325(3) . ?
C3 N7 1.343(3) . ?
C3 N9 1.403(3) . ?
C3 Y1 2.792(3) . ?
C10 N1 1.463(4) . ?
C10 C12 1.501(4) . ?
C10 C11 1.525(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 N2 1.470(3) . ?
C20 C21 1.517(4) . ?
C20 C22 1.524(4) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 N3 1.446(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.434(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 N4 1.471(3) . ?
C40 C41 1.510(4) . ?
C40 C42 1.515(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 N5 1.464(3) . ?
C50 C52 1.509(4) . ?
C50 C51 1.516(4) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C60 N6 1.441(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N6 1.442(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 N7 1.455(3) . ?
C70 C71 1.524(4) . ?
C70 C72 1.528(4) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C80 N8 1.471(3) . ?
C80 C82 1.511(4) . ?
C80 C81 1.515(4) . ?
C80 H80A 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C90 N9 1.442(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 N9 1.440(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N1 Y1 2.370(2) . ?
N2 Y1 2.367(2) . ?
N4 Y1 2.373(2) . ?
N5 Y1 2.367(2) . ?
N7 Y1 2.362(2) . ?
N8 Y1 2.367(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C10 155.1(2) . . . . ?
N3 C1 N1 C10 -25.4(4) . . . . ?
Y1 C1 N1 C10 155.7(3) . . . . ?
N2 C1 N1 Y1 -0.5(2) . . . . ?
N3 C1 N1 Y1 178.9(2) . . . . ?
C12 C10 N1 C1 140.6(3) . . . . ?
C11 C10 N1 C1 -97.5(3) . . . . ?
C12 C10 N1 Y1 -77.3(3) . . . . ?
C11 C10 N1 Y1 44.6(4) . . . . ?
N1 C1 N2 C20 159.4(2) . . . . ?
N3 C1 N2 C20 -20.1(4) . . . . ?
Y1 C1 N2 C20 158.9(3) . . . . ?
N1 C1 N2 Y1 0.5(2) . . . . ?
N3 C1 N2 Y1 -178.9(2) . . . . ?
C21 C20 N2 C1 124.9(3) . . . . ?
C22 C20 N2 C1 -113.2(3) . . . . ?
C21 C20 N2 Y1 -88.2(3) . . . . ?
C22 C20 N2 Y1 33.7(4) . . . . ?
N2 C1 N3 C31 -55.5(4) . . . . ?
N1 C1 N3 C31 125.1(3) . . . . ?
Y1 C1 N3 C31 -114(13) . . . . ?
N2 C1 N3 C30 138.5(3) . . . . ?
N1 C1 N3 C30 -40.9(4) . . . . ?
Y1 C1 N3 C30 80(13) . . . . ?
N5 C2 N4 C40 156.3(2) . . . . ?
N6 C2 N4 C40 -24.2(4) . . . . ?
Y1 C2 N4 C40 154.3(3) . . . . ?
N5 C2 N4 Y1 2.1(2) . . . . ?
N6 C2 N4 Y1 -178.4(2) . . . . ?
C41 C40 N4 C2 133.1(3) . . . . ?
C42 C40 N4 C2 -104.1(3) . . . . ?
C41 C40 N4 Y1 -86.1(3) . . . . ?
C42 C40 N4 Y1 36.7(4) . . . . ?
N4 C2 N5 C50 156.9(2) . . . . ?
N6 C2 N5 C50 -22.6(4) . . . . ?
Y1 C2 N5 C50 159.0(3) . . . . ?
N4 C2 N5 Y1 -2.1(2) . . . . ?
N6 C2 N5 Y1 178.4(2) . . . . ?
C52 C50 N5 C2 -112.9(3) . . . . ?
C51 C50 N5 C2 124.9(3) . . . . ?
C52 C50 N5 Y1 34.4(4) . . . . ?
C51 C50 N5 Y1 -87.7(3) . . . . ?
N4 C2 N6 C60 -43.8(4) . . . . ?
N5 C2 N6 C60 135.7(3) . . . . ?
Y1 C2 N6 C60 -161(8) . . . . ?
N4 C2 N6 C61 134.5(3) . . . . ?
N5 C2 N6 C61 -46.1(4) . . . . ?
Y1 C2 N6 C61 17(8) . . . . ?
N8 C3 N7 C70 155.8(2) . . . . ?
N9 C3 N7 C70 -23.7(4) . . . . ?
Y1 C3 N7 C70 156.3(3) . . . . ?
N8 C3 N7 Y1 -0.5(2) . . . . ?
N9 C3 N7 Y1 179.9(2) . . . . ?
C71 C70 N7 C3 129.5(3) . . . . ?
C72 C70 N7 C3 -109.2(3) . . . . ?
C71 C70 N7 Y1 -87.0(3) . . . . ?
C72 C70 N7 Y1 34.2(4) . . . . ?
N7 C3 N8 C80 154.8(2) . . . . ?
N9 C3 N8 C80 -25.6(4) . . . . ?
Y1 C3 N8 C80 154.3(3) . . . . ?
N7 C3 N8 Y1 0.5(2) . . . . ?
N9 C3 N8 Y1 -179.9(2) . . . . ?
C82 C80 N8 C3 128.7(3) . . . . ?
C81 C80 N8 C3 -109.0(3) . . . . ?
C82 C80 N8 Y1 -89.6(3) . . . . ?
C81 C80 N8 Y1 32.6(4) . . . . ?
N8 C3 N9 C91 -38.1(4) . . . . ?
N7 C3 N9 C91 141.4(3) . . . . ?
Y1 C3 N9 C91 146(19) . . . . ?
N8 C3 N9 C90 135.0(3) . . . . ?
N7 C3 N9 C90 -45.5(4) . . . . ?
Y1 C3 N9 C90 -41(19) . . . . ?
C3 N7 Y1 N5 150.54(15) . . . . ?
C70 N7 Y1 N5 0.9(3) . . . . ?
C3 N7 Y1 N8 0.29(15) . . . . ?
C70 N7 Y1 N8 -149.4(3) . . . . ?
C3 N7 Y1 N2 -104.75(16) . . . . ?
C70 N7 Y1 N2 105.6(3) . . . . ?
C3 N7 Y1 N1 -58.5(2) . . . . ?
C70 N7 Y1 N1 151.8(2) . . . . ?
C3 N7 Y1 N4 92.29(16) . . . . ?
C70 N7 Y1 N4 -57.4(3) . . . . ?
C70 N7 Y1 C3 -149.7(3) . . . . ?
C3 N7 Y1 C2 121.88(16) . . . . ?
C70 N7 Y1 C2 -27.8(3) . . . . ?
C3 N7 Y1 C1 -88.24(17) . . . . ?
C70 N7 Y1 C1 122.1(3) . . . . ?
C2 N5 Y1 N7 -104.79(16) . . . . ?
C50 N5 Y1 N7 102.2(3) . . . . ?
C2 N5 Y1 N8 -59.7(2) . . . . ?
C50 N5 Y1 N8 147.3(2) . . . . ?
C2 N5 Y1 N2 150.77(16) . . . . ?
C50 N5 Y1 N2 -2.3(3) . . . . ?
C2 N5 Y1 N1 92.02(16) . . . . ?
C50 N5 Y1 N1 -61.0(3) . . . . ?
C2 N5 Y1 N4 1.24(15) . . . . ?
C50 N5 Y1 N4 -151.8(3) . . . . ?
C2 N5 Y1 C3 -88.22(17) . . . . ?
C50 N5 Y1 C3 118.7(3) . . . . ?
C50 N5 Y1 C2 -153.0(4) . . . . ?
C2 N5 Y1 C1 122.24(16) . . . . ?
C50 N5 Y1 C1 -30.8(3) . . . . ?
C3 N8 Y1 N7 -0.30(15) . . . . ?
C80 N8 Y1 N7 -148.7(3) . . . . ?
C3 N8 Y1 N5 -56.7(2) . . . . ?
C80 N8 Y1 N5 154.8(2) . . . . ?
C3 N8 Y1 N2 91.70(17) . . . . ?
C80 N8 Y1 N2 -56.8(3) . . . . ?
C3 N8 Y1 N1 150.39(16) . . . . ?
C80 N8 Y1 N1 1.9(3) . . . . ?
C3 N8 Y1 N4 -105.12(17) . . . . ?
C80 N8 Y1 N4 106.4(3) . . . . ?
C80 N8 Y1 C3 -148.4(3) . . . . ?
C3 N8 Y1 C2 -86.83(18) . . . . ?
C80 N8 Y1 C2 124.7(2) . . . . ?
C3 N8 Y1 C1 121.37(16) . . . . ?
C80 N8 Y1 C1 -27.1(3) . . . . ?
C1 N2 Y1 N7 150.76(15) . . . . ?
C20 N2 Y1 N7 -1.4(3) . . . . ?
C1 N2 Y1 N5 -106.41(15) . . . . ?
C20 N2 Y1 N5 101.4(3) . . . . ?
C1 N2 Y1 N8 91.92(16) . . . . ?
C20 N2 Y1 N8 -60.3(3) . . . . ?
C1 N2 Y1 N1 -0.32(14) . . . . ?
C20 N2 Y1 N1 -152.5(3) . . . . ?
C1 N2 Y1 N4 -58.3(2) . . . . ?
C20 N2 Y1 N4 149.5(2) . . . . ?
C1 N2 Y1 C3 121.65(16) . . . . ?
C20 N2 Y1 C3 -30.6(3) . . . . ?
C1 N2 Y1 C2 -89.59(17) . . . . ?
C20 N2 Y1 C2 118.2(3) . . . . ?
C20 N2 Y1 C1 -152.2(3) . . . . ?
C1 N1 Y1 N7 -57.4(2) . . . . ?
C10 N1 Y1 N7 154.3(2) . . . . ?
C1 N1 Y1 N5 91.98(16) . . . . ?
C10 N1 Y1 N5 -56.3(3) . . . . ?
C1 N1 Y1 N8 -104.56(16) . . . . ?
C10 N1 Y1 N8 107.2(3) . . . . ?
C1 N1 Y1 N2 0.32(14) . . . . ?
C10 N1 Y1 N2 -147.9(3) . . . . ?
C1 N1 Y1 N4 150.71(15) . . . . ?
C10 N1 Y1 N4 2.4(3) . . . . ?
C1 N1 Y1 C3 -87.77(17) . . . . ?
C10 N1 Y1 C3 124.0(3) . . . . ?
C1 N1 Y1 C2 122.19(16) . . . . ?
C10 N1 Y1 C2 -26.1(3) . . . . ?
C10 N1 Y1 C1 -148.3(4) . . . . ?
C2 N4 Y1 N7 88.36(16) . . . . ?
C40 N4 Y1 N7 -59.2(3) . . . . ?
C2 N4 Y1 N5 -1.25(15) . . . . ?
C40 N4 Y1 N5 -148.8(3) . . . . ?
C2 N4 Y1 N8 147.16(16) . . . . ?
C40 N4 Y1 N8 -0.4(3) . . . . ?
C2 N4 Y1 N2 -61.5(2) . . . . ?
C40 N4 Y1 N2 151.0(2) . . . . ?
C2 N4 Y1 N1 -107.82(16) . . . . ?
C40 N4 Y1 N1 104.6(3) . . . . ?
C2 N4 Y1 C3 118.54(16) . . . . ?
C40 N4 Y1 C3 -29.0(3) . . . . ?
C40 N4 Y1 C2 -147.6(4) . . . . ?
C2 N4 Y1 C1 -91.11(18) . . . . ?
C40 N4 Y1 C1 121.3(3) . . . . ?
N8 C3 Y1 N7 179.5(3) . . . . ?
N9 C3 Y1 N7 -5(19) . . . . ?
N8 C3 Y1 N5 143.65(16) . . . . ?
N7 C3 Y1 N5 -35.83(18) . . . . ?
N9 C3 Y1 N5 -41(19) . . . . ?
N7 C3 Y1 N8 -179.5(3) . . . . ?
N9 C3 Y1 N8 176(100) . . . . ?
N8 C3 Y1 N2 -97.77(17) . . . . ?
N7 C3 Y1 N2 82.75(16) . . . . ?
N9 C3 Y1 N2 78(19) . . . . ?
N8 C3 Y1 N1 -36.63(19) . . . . ?
N7 C3 Y1 N1 143.89(15) . . . . ?
N9 C3 Y1 N1 139(19) . . . . ?
N8 C3 Y1 N4 82.22(17) . . . . ?
N7 C3 Y1 N4 -97.26(16) . . . . ?
N9 C3 Y1 N4 -102(19) . . . . ?
N8 C3 Y1 C2 110.68(17) . . . . ?
N7 C3 Y1 C2 -68.81(17) . . . . ?
N9 C3 Y1 C2 -73(19) . . . . ?
N8 C3 Y1 C1 -70.10(18) . . . . ?
N7 C3 Y1 C1 110.42(16) . . . . ?
N9 C3 Y1 C1 106(19) . . . . ?
N4 C2 Y1 N7 -100.55(16) . . . . ?
N5 C2 Y1 N7 81.64(16) . . . . ?
N6 C2 Y1 N7 18(8) . . . . ?
N4 C2 Y1 N5 177.8(3) . . . . ?
N6 C2 Y1 N5 -64(8) . . . . ?
N4 C2 Y1 N8 -40.25(19) . . . . ?
N5 C2 Y1 N8 141.94(16) . . . . ?
N6 C2 Y1 N8 78(8) . . . . ?
N4 C2 Y1 N2 141.48(16) . . . . ?
N5 C2 Y1 N2 -36.33(19) . . . . ?
N6 C2 Y1 N2 -100(8) . . . . ?
N4 C2 Y1 N1 79.67(16) . . . . ?
N5 C2 Y1 N1 -98.13(16) . . . . ?
N6 C2 Y1 N1 -162(8) . . . . ?
N5 C2 Y1 N4 -177.8(3) . . . . ?
N6 C2 Y1 N4 118(8) . . . . ?
N4 C2 Y1 C3 -72.86(18) . . . . ?
N5 C2 Y1 C3 109.33(16) . . . . ?
N6 C2 Y1 C3 46(8) . . . . ?
N4 C2 Y1 C1 107.92(17) . . . . ?
N5 C2 Y1 C1 -69.89(18) . . . . ?
N6 C2 Y1 C1 -134(8) . . . . ?
N2 C1 Y1 N7 -36.08(18) . . . . ?
N1 C1 Y1 N7 144.49(15) . . . . ?
N3 C1 Y1 N7 23(13) . . . . ?
N2 C1 Y1 N5 81.26(16) . . . . ?
N1 C1 Y1 N5 -98.17(16) . . . . ?
N3 C1 Y1 N5 140(13) . . . . ?
N2 C1 Y1 N8 -97.56(16) . . . . ?
N1 C1 Y1 N8 83.01(16) . . . . ?
N3 C1 Y1 N8 -39(13) . . . . ?
N1 C1 Y1 N2 -179.4(2) . . . . ?
N3 C1 Y1 N2 59(13) . . . . ?
N2 C1 Y1 N1 179.4(2) . . . . ?
N3 C1 Y1 N1 -122(13) . . . . ?
N2 C1 Y1 N4 143.29(15) . . . . ?
N1 C1 Y1 N4 -36.14(19) . . . . ?
N3 C1 Y1 N4 -158(13) . . . . ?
N2 C1 Y1 C3 -69.73(17) . . . . ?
N1 C1 Y1 C3 110.84(16) . . . . ?
N3 C1 Y1 C3 -11(13) . . . . ?
N2 C1 Y1 C2 109.47(16) . . . . ?
N1 C1 Y1 C2 -69.96(18) . . . . ?
N3 C1 Y1 C2 168(13) . . . . ?
