#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306613.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_4306613
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            'C39 H84 N9 Y'
_chemical_formula_weight         768.06
_chemical_name_common            'Y(ⁱPrN)₂CNEt₂ (2a)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.310(10)
_cell_length_b                   13.165(3)
_cell_length_c                   17.466(5)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.781
_cell_volume                     4671(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '560 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  0.1121
_diffrn_reflns_av_sigmaI/netI    0.2012
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0642
_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)+(0.0760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1726
_reflns_number_total             4107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_4.cif
_cod_data_source_block           cvd241a
_cod_database_code               4306613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.24469(6) 0.2500 0.0410(3) Uani 1 2 d S . .
N4 N 0.5384(2) 0.0860(3) 0.3168(3) 0.0432(11) Uani 1 1 d . . .
N5 N 0.5000 -0.0761(4) 0.2500 0.0459(17) Uani 1 2 d S . .
N1 N 0.4288(2) 0.2992(3) 0.3130(3) 0.0417(12) Uani 1 1 d . . .
N2 N 0.4067(2) 0.3494(3) 0.1798(3) 0.0472(12) Uani 1 1 d . . .
N3 N 0.3355(3) 0.4073(3) 0.2435(3) 0.0569(14) Uani 1 1 d . . .
C2 C 0.5000 0.0314(5) 0.2500 0.0378(19) Uani 1 2 d S . .
C1 C 0.3899(3) 0.3518(4) 0.2452(4) 0.0465(15) Uani 1 1 d . . .
C10 C 0.4063(3) 0.2602(5) 0.3762(3) 0.0549(15) Uani 1 1 d . . .
H10A H 0.3652 0.2974 0.3689 0.066 Uiso 1 1 calc R . .
C40 C 0.5997(3) 0.0446(4) 0.3830(4) 0.0506(17) Uani 1 1 d . . .
H40A H 0.6000 -0.0306 0.3755 0.061 Uiso 1 1 calc R . .
C11 C 0.4582(4) 0.2834(5) 0.4631(4) 0.084(2) Uani 1 1 d . . .
H11A H 0.4671 0.3566 0.4683 0.126 Uiso 1 1 calc R . .
H11B H 0.4987 0.2466 0.4720 0.126 Uiso 1 1 calc R . .
H11C H 0.4424 0.2621 0.5053 0.126 Uiso 1 1 calc R . .
C50 C 0.4969(3) -0.1317(4) 0.3199(4) 0.0595(17) Uani 1 1 d . . .
H50A H 0.4955 -0.0828 0.3622 0.071 Uiso 1 1 calc R . .
H50B H 0.5374 -0.1729 0.3469 0.071 Uiso 1 1 calc R . .
C41 C 0.6599(3) 0.0893(4) 0.3749(4) 0.0676(19) Uani 1 1 d . . .
H41A H 0.6579 0.0738 0.3190 0.101 Uiso 1 1 calc R . .
H41B H 0.6999 0.0596 0.4180 0.101 Uiso 1 1 calc R . .
H41C H 0.6606 0.1631 0.3825 0.101 Uiso 1 1 calc R . .
C22 C 0.3596(4) 0.3810(5) 0.0285(4) 0.083(2) Uani 1 1 d . . .
H22A H 0.3231 0.3355 0.0225 0.124 Uiso 1 1 calc R . .
H22B H 0.3945 0.3420 0.0217 0.124 Uiso 1 1 calc R . .
H22C H 0.3437 0.4340 -0.0147 0.124 Uiso 1 1 calc R . .
C42 C 0.5998(3) 0.0663(5) 0.4688(4) 0.074(2) Uani 1 1 d . . .
H42A H 0.5604 0.0365 0.4714 0.112 Uiso 1 1 calc R . .
H42B H 0.5999 0.1398 0.4774 0.112 Uiso 1 1 calc R . .
H42C H 0.6392 0.0363 0.5129 0.112 Uiso 1 1 calc R . .
C21 C 0.4434(4) 0.5012(5) 0.1273(4) 0.082(2) Uani 1 1 d . . .
H21A H 0.4599 0.5314 0.1835 0.123 Uiso 1 1 calc R . .
H21B H 0.4281 0.5550 0.0848 0.123 Uiso 1 1 calc R . .
H21C H 0.4789 0.4630 0.1211 0.123 Uiso 1 1 calc R . .
C12 C 0.3907(4) 0.1489(4) 0.3647(4) 0.076(2) Uani 1 1 d . . .
H12A H 0.3570 0.1368 0.3078 0.114 Uiso 1 1 calc R . .
H12B H 0.3743 0.1264 0.4059 0.114 Uiso 1 1 calc R . .
H12C H 0.4306 0.1108 0.3727 0.114 Uiso 1 1 calc R . .
C20 C 0.3867(3) 0.4299(4) 0.1154(4) 0.0580(19) Uani 1 1 d . . .
H20A H 0.3507 0.4704 0.1207 0.070 Uiso 1 1 calc R . .
C30 C 0.2703(3) 0.3971(5) 0.1716(4) 0.0695(19) Uani 1 1 d . . .
H30A H 0.2747 0.3536 0.1280 0.083 Uiso 1 1 calc R . .
H30B H 0.2552 0.4650 0.1466 0.083 Uiso 1 1 calc R . .
C32 C 0.3407(3) 0.4745(4) 0.3111(4) 0.0652(18) Uani 1 1 d . . .
H32A H 0.3849 0.4670 0.3577 0.078 Uiso 1 1 calc R . .
H32B H 0.3076 0.4547 0.3325 0.078 Uiso 1 1 calc R . .
C51 C 0.4372(4) -0.2011(8) 0.2929(5) 0.161(5) Uani 1 1 d . . .
H51A H 0.4373 -0.2369 0.3422 0.242 Uiso 1 1 calc R . .
H51B H 0.4389 -0.2507 0.2520 0.242 Uiso 1 1 calc R . .
H51C H 0.3970 -0.1605 0.2672 0.242 Uiso 1 1 calc R . .
C33 C 0.3301(5) 0.5844(4) 0.2837(5) 0.137(4) Uani 1 1 d . . .
H33A H 0.3341 0.6272 0.3314 0.206 Uiso 1 1 calc R . .
H33B H 0.2860 0.5925 0.2383 0.206 Uiso 1 1 calc R . .
H33C H 0.3633 0.6048 0.2635 0.206 Uiso 1 1 calc R . .
C31 C 0.2198(5) 0.3521(9) 0.1971(6) 0.188(6) Uani 1 1 d . . .
H31A H 0.1777 0.3469 0.1478 0.282 Uiso 1 1 calc R . .
H31B H 0.2145 0.3957 0.2394 0.282 Uiso 1 1 calc R . .
H31C H 0.2341 0.2844 0.2209 0.282 Uiso 1 1 calc R . .
C101 C 0.2313(4) 0.2976(8) 0.4198(4) 0.117(3) Uani 1 1 d . . .
H10B H 0.2587 0.2547 0.4004 0.141 Uiso 1 1 calc R . .
H10C H 0.2073 0.3475 0.3752 0.141 Uiso 1 1 calc R . .
C102 C 0.1838(4) 0.2331(7) 0.4394(6) 0.150(4) Uani 1 1 d . . .
H10D H 0.1518 0.1995 0.3880 0.180 Uiso 1 1 calc R . .
H10E H 0.1594 0.2745 0.4644 0.180 Uiso 1 1 calc R . .
C100 C 0.2711(6) 0.3480(5) 0.4954(7) 0.211(8) Uani 1 1 d . . .
H10F H 0.2429 0.3828 0.5187 0.253 Uiso 1 1 calc R . .
H10G H 0.2988 0.3997 0.4844 0.253 Uiso 1 1 calc R . .
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 Y1 N2 108.9(2) 2_655 . ?
N2 Y1 N4 145.78(15) 2_655 2_655 ?
N2 Y1 N4 101.33(15) . 2_655 ?
N2 Y1 N4 101.33(15) 2_655 . ?
N2 Y1 N4 145.78(15) . . ?
N4 Y1 N4 56.6(2) 2_655 . ?
N2 Y1 N1 56.93(15) 2_655 2_655 ?
N2 Y1 N1 101.29(15) . 2_655 ?
N4 Y1 N1 102.24(14) 2_655 2_655 ?
N4 Y1 N1 108.53(15) . 2_655 ?
N2 Y1 N1 101.29(15) 2_655 . ?
N2 Y1 N1 56.93(15) . . ?
N4 Y1 N1 108.53(15) 2_655 . ?
N4 Y1 N1 102.24(14) . . ?
N1 Y1 N1 144.97(19) 2_655 . ?
N2 Y1 C1 28.52(14) 2_655 2_655 ?
N2 Y1 C1 107.08(15) . 2_655 ?
N4 Y1 C1 126.25(15) 2_655 2_655 ?
N4 Y1 C1 107.13(15) . 2_655 ?
N1 Y1 C1 28.41(14) 2_655 2_655 ?
N1 Y1 C1 125.22(15) . 2_655 ?
N2 Y1 C1 107.08(15) 2_655 . ?
N2 Y1 C1 28.52(14) . . ?
N4 Y1 C1 107.13(15) 2_655 . ?
N4 Y1 C1 126.25(15) . . ?
N1 Y1 C1 125.22(15) 2_655 . ?
N1 Y1 C1 28.41(14) . . ?
C1 Y1 C1 119.6(2) 2_655 . ?
N2 Y1 C2 125.53(11) 2_655 . ?
N2 Y1 C2 125.53(11) . . ?
N4 Y1 C2 28.32(10) 2_655 . ?
N4 Y1 C2 28.32(10) . . ?
N1 Y1 C2 107.51(9) 2_655 . ?
N1 Y1 C2 107.51(9) . . ?
C1 Y1 C2 120.21(11) 2_655 . ?
C1 Y1 C2 120.21(11) . . ?
C2 N4 C40 122.4(4) . . ?
C2 N4 Y1 94.2(3) . . ?
C40 N4 Y1 137.4(3) . . ?
C2 N5 C50 120.3(3) . . ?
C2 N5 C50 120.3(3) . 2_655 ?
C50 N5 C50 119.4(6) . 2_655 ?
C1 N1 C10 123.0(5) . . ?
C1 N1 Y1 93.4(3) . . ?
C10 N1 Y1 137.3(3) . . ?
C1 N2 C20 122.0(4) . . ?
C1 N2 Y1 93.9(3) . . ?
C20 N2 Y1 137.4(4) . . ?
C1 N3 C32 121.6(5) . . ?
C1 N3 C30 120.5(5) . . ?
C32 N3 C30 117.9(5) . . ?
N4 C2 N4 114.9(6) . 2_655 ?
N4 C2 N5 122.5(3) . . ?
N4 C2 N5 122.5(3) 2_655 . ?
N4 C2 Y1 57.5(3) . . ?
N4 C2 Y1 57.5(3) 2_655 . ?
N5 C2 Y1 180.0 . . ?
N1 C1 N2 115.8(5) . . ?
N1 C1 N3 121.7(5) . . ?
N2 C1 N3 122.5(5) . . ?
N1 C1 Y1 58.2(3) . . ?
N2 C1 Y1 57.6(3) . . ?
N3 C1 Y1 178.9(4) . . ?
N1 C10 C12 111.7(4) . . ?
N1 C10 C11 108.9(5) . . ?
C12 C10 C11 111.8(5) . . ?
N1 C10 H10A 108.1 . . ?
C12 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
N4 C40 C42 109.0(5) . . ?
N4 C40 C41 110.5(5) . . ?
C42 C40 C41 112.1(5) . . ?
N4 C40 H40A 108.4 . . ?
C42 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
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 . . ?
N5 C50 C51 112.5(5) . . ?
N5 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N5 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 111.6(5) . . ?
N2 C20 C22 109.1(4) . . ?
C21 C20 C22 111.2(6) . . ?
N2 C20 H20A 108.3 . . ?
C21 C20 H20A 108.3 . . ?
C22 C20 H20A 108.3 . . ?
N3 C30 C31 112.3(6) . . ?
N3 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
N3 C32 C33 112.3(5) . . ?
N3 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
N3 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
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 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C100 C101 C102 106.3(8) . . ?
C100 C101 H10B 110.5 . . ?
C102 C101 H10B 110.5 . . ?
C100 C101 H10C 110.5 . . ?
C102 C101 H10C 110.5 . . ?
H10B C101 H10C 108.7 . . ?
C101 C102 C100 104.2(8) . 7_556 ?
C101 C102 H10D 110.9 . . ?
C100 C102 H10D 110.9 7_556 . ?
C101 C102 H10E 110.9 . . ?
C100 C102 H10E 110.9 7_556 . ?
H10D C102 H10E 108.9 . . ?
C101 C100 C102 108.8(7) . 7_556 ?
C101 C100 H10F 109.9 . . ?
C102 C100 H10F 109.9 7_556 . ?
C101 C100 H10G 109.9 . . ?
C102 C100 H10G 109.9 7_556 . ?
H10F C100 H10G 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N2 2.372(4) 2_655 ?
Y1 N2 2.372(4) . ?
Y1 N4 2.374(4) 2_655 ?
Y1 N4 2.374(4) . ?
Y1 N1 2.386(4) 2_655 ?
Y1 N1 2.386(4) . ?
Y1 C1 2.803(6) 2_655 ?
Y1 C1 2.803(6) . ?
Y1 C2 2.808(7) . ?
N4 C2 1.336(5) . ?
N4 C40 1.481(7) . ?
N5 C2 1.415(8) . ?
N5 C50 1.450(6) . ?
N5 C50 1.450(6) 2_655 ?
N1 C1 1.336(6) . ?
N1 C10 1.481(6) . ?
N2 C1 1.341(6) . ?
N2 C20 1.473(6) . ?
N3 C1 1.408(7) . ?
N3 C32 1.441(7) . ?
N3 C30 1.483(7) . ?
C2 N4 1.336(5) 2_655 ?
C10 C12 1.501(7) . ?
C10 C11 1.510(8) . ?
C10 H10A 1.0000 . ?
C40 C42 1.525(8) . ?
C40 C41 1.526(8) . ?
C40 H40A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 C51 1.521(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 C20 1.525(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C21 C20 1.519(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 1.0000 . ?
C30 C31 1.494(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C33 1.511(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C101 C100 1.416(10) . ?
C101 C102 1.505(10) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 C100 1.581(11) 7_556 ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C100 C102 1.581(11) 7_556 ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
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 Y1 N4 C2 -151.4(2) 2_655 . . . ?
N2 Y1 N4 C2 56.6(4) . . . . ?
N4 Y1 N4 C2 0.0 2_655 . . . ?
N1 Y1 N4 C2 -92.7(2) 2_655 . . . ?
N1 Y1 N4 C2 104.3(2) . . . . ?
C1 Y1 N4 C2 -122.5(2) 2_655 . . . ?
C1 Y1 N4 C2 87.4(3) . . . . ?
N2 Y1 N4 C40 -0.5(5) 2_655 . . . ?
N2 Y1 N4 C40 -152.5(5) . . . . ?
N4 Y1 N4 C40 150.8(7) 2_655 . . . ?
N1 Y1 N4 C40 58.1(5) 2_655 . . . ?
N1 Y1 N4 C40 -104.9(5) . . . . ?
C1 Y1 N4 C40 28.3(6) 2_655 . . . ?
C1 Y1 N4 C40 -121.8(5) . . . . ?
C2 Y1 N4 C40 150.8(7) . . . . ?
N2 Y1 N1 C1 105.1(3) 2_655 . . . ?
N2 Y1 N1 C1 -0.3(3) . . . . ?
N4 Y1 N1 C1 -91.9(3) 2_655 . . . ?
N4 Y1 N1 C1 -150.5(3) . . . . ?
N1 Y1 N1 C1 58.3(3) 2_655 . . . ?
C1 Y1 N1 C1 88.0(4) 2_655 . . . ?
C2 Y1 N1 C1 -121.7(3) . . . . ?
N2 Y1 N1 C10 -104.6(5) 2_655 . . . ?
N2 Y1 N1 C10 150.1(5) . . . . ?
N4 Y1 N1 C10 58.4(5) 2_655 . . . ?
N4 Y1 N1 C10 -0.2(5) . . . . ?
N1 Y1 N1 C10 -151.4(5) 2_655 . . . ?
C1 Y1 N1 C10 -121.7(5) 2_655 . . . ?
C1 Y1 N1 C10 150.3(7) . . . . ?
C2 Y1 N1 C10 28.6(5) . . . . ?
N2 Y1 N2 C1 -91.1(3) 2_655 . . . ?
N4 Y1 N2 C1 105.1(3) 2_655 . . . ?
N4 Y1 N2 C1 59.8(4) . . . . ?
N1 Y1 N2 C1 -149.8(3) 2_655 . . . ?
N1 Y1 N2 C1 0.3(3) . . . . ?
C1 Y1 N2 C1 -121.1(3) 2_655 . . . ?
C2 Y1 N2 C1 88.9(3) . . . . ?
N2 Y1 N2 C20 58.1(5) 2_655 . . . ?
N4 Y1 N2 C20 -105.7(5) 2_655 . . . ?
N4 Y1 N2 C20 -151.0(5) . . . . ?
N1 Y1 N2 C20 -0.6(5) 2_655 . . . ?
N1 Y1 N2 C20 149.4(6) . . . . ?
C1 Y1 N2 C20 28.1(5) 2_655 . . . ?
C1 Y1 N2 C20 149.2(7) . . . . ?
C2 Y1 N2 C20 -121.9(5) . . . . ?
C40 N4 C2 N4 -157.0(5) . . . 2_655 ?
Y1 N4 C2 N4 0.0 . . . 2_655 ?
C40 N4 C2 N5 23.0(5) . . . . ?
Y1 N4 C2 N5 180.0 . . . . ?
C40 N4 C2 Y1 -157.0(5) . . . . ?
C50 N5 C2 N4 46.7(3) . . . . ?
C50 N5 C2 N4 -133.3(3) 2_655 . . . ?
C50 N5 C2 N4 -133.3(3) . . . 2_655 ?
C50 N5 C2 N4 46.7(3) 2_655 . . 2_655 ?
C50 N5 C2 Y1 117(100) . . . . ?
C50 N5 C2 Y1 -63(100) 2_655 . . . ?
N2 Y1 C2 N4 35.3(3) 2_655 . . . ?
N2 Y1 C2 N4 -144.7(3) . . . . ?
N4 Y1 C2 N4 180.0 2_655 . . . ?
N1 Y1 C2 N4 96.7(2) 2_655 . . . ?
N1 Y1 C2 N4 -83.3(2) . . . . ?
C1 Y1 C2 N4 68.8(3) 2_655 . . . ?
C1 Y1 C2 N4 -111.2(3) . . . . ?
N2 Y1 C2 N4 -144.7(3) 2_655 . . 2_655 ?
N2 Y1 C2 N4 35.3(3) . . . 2_655 ?
N4 Y1 C2 N4 180.0 . . . 2_655 ?
N1 Y1 C2 N4 -83.3(2) 2_655 . . 2_655 ?
N1 Y1 C2 N4 96.7(2) . . . 2_655 ?
C1 Y1 C2 N4 -111.2(3) 2_655 . . 2_655 ?
C1 Y1 C2 N4 68.8(3) . . . 2_655 ?
N2 Y1 C2 N5 -35(100) 2_655 . . . ?
N2 Y1 C2 N5 145(100) . . . . ?
N4 Y1 C2 N5 109(100) 2_655 . . . ?
N4 Y1 C2 N5 -71(100) . . . . ?
N1 Y1 C2 N5 26(100) 2_655 . . . ?
N1 Y1 C2 N5 -154(100) . . . . ?
C1 Y1 C2 N5 -2(100) 2_655 . . . ?
C1 Y1 C2 N5 178(100) . . . . ?
C10 N1 C1 N2 -156.0(5) . . . . ?
Y1 N1 C1 N2 0.4(5) . . . . ?
C10 N1 C1 N3 24.9(7) . . . . ?
Y1 N1 C1 N3 -178.7(4) . . . . ?
C10 N1 C1 Y1 -156.4(5) . . . . ?
C20 N2 C1 N1 -156.3(5) . . . . ?
Y1 N2 C1 N1 -0.4(5) . . . . ?
C20 N2 C1 N3 22.8(8) . . . . ?
Y1 N2 C1 N3 178.7(4) . . . . ?
C20 N2 C1 Y1 -155.9(6) . . . . ?
C32 N3 C1 N1 47.7(7) . . . . ?
C30 N3 C1 N1 -131.6(6) . . . . ?
C32 N3 C1 N2 -131.3(6) . . . . ?
C30 N3 C1 N2 49.3(7) . . . . ?
C32 N3 C1 Y1 -38(21) . . . . ?
C30 N3 C1 Y1 142(20) . . . . ?
N2 Y1 C1 N1 -82.1(3) 2_655 . . . ?
N2 Y1 C1 N1 179.5(5) . . . . ?
N4 Y1 C1 N1 97.4(3) 2_655 . . . ?
N4 Y1 C1 N1 36.6(4) . . . . ?
N1 Y1 C1 N1 -143.3(3) 2_655 . . . ?
C1 Y1 C1 N1 -110.1(3) 2_655 . . . ?
C2 Y1 C1 N1 69.9(3) . . . . ?
N2 Y1 C1 N2 98.4(4) 2_655 . . . ?
N4 Y1 C1 N2 -82.1(3) 2_655 . . . ?
N4 Y1 C1 N2 -142.9(3) . . . . ?
N1 Y1 C1 N2 37.2(4) 2_655 . . . ?
N1 Y1 C1 N2 -179.5(5) . . . . ?
C1 Y1 C1 N2 70.3(3) 2_655 . . . ?
C2 Y1 C1 N2 -109.7(3) . . . . ?
N2 Y1 C1 N3 5(21) 2_655 . . . ?
N2 Y1 C1 N3 -94(21) . . . . ?
N4 Y1 C1 N3 -176(100) 2_655 . . . ?
N4 Y1 C1 N3 123(21) . . . . ?
N1 Y1 C1 N3 -56(21) 2_655 . . . ?
N1 Y1 C1 N3 87(21) . . . . ?
C1 Y1 C1 N3 -23(21) 2_655 . . . ?
C2 Y1 C1 N3 157(21) . . . . ?
C1 N1 C10 C12 101.6(6) . . . . ?
Y1 N1 C10 C12 -42.3(7) . . . . ?
C1 N1 C10 C11 -134.5(5) . . . . ?
Y1 N1 C10 C11 81.6(6) . . . . ?
C2 N4 C40 C42 -131.1(5) . . . . ?
Y1 N4 C40 C42 84.0(6) . . . . ?
C2 N4 C40 C41 105.4(5) . . . . ?
Y1 N4 C40 C41 -39.5(7) . . . . ?
C2 N5 C50 C51 120.7(6) . . . . ?
C50 N5 C50 C51 -59.3(6) 2_655 . . . ?
C1 N2 C20 C21 103.5(7) . . . . ?
Y1 N2 C20 C21 -39.4(8) . . . . ?
C1 N2 C20 C22 -133.2(6) . . . . ?
Y1 N2 C20 C22 83.8(7) . . . . ?
C1 N3 C30 C31 115.7(8) . . . . ?
C32 N3 C30 C31 -63.7(8) . . . . ?
C1 N3 C32 C33 114.4(7) . . . . ?
C30 N3 C32 C33 -66.2(8) . . . . ?
C100 C101 C102 C100 -65.1(10) . . . 7_556 ?
C102 C101 C100 C102 68.3(12) . . . 7_556 ?
