#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:08:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178738 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/49/4084971.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_4084971
loop_
_publ_author_name
'Zhang, Yin'
'Zhang, Jie'
'Hong, Jianquan'
'Zhang, Fangjun'
'Weng, Linhong'
'Zhou, Xigeng'
_publ_section_title
;
 Versatile Reactivity of β-Diketiminato-Supported Yttrium Dialkyl Complex
 toward Aromatic N-Heterocycles
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7052
_journal_paper_doi               10.1021/om500500b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C114 H136 N6 O2 Y2'
_chemical_formula_weight         1800.11
_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                99.343(2)
_cell_angle_beta                 95.631(2)
_cell_angle_gamma                94.906(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5470(18)
_cell_length_b                   12.8080(18)
_cell_length_c                   16.237(2)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.42
_cell_volume                     2548.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15507
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0536
_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)+(0.0000P)²+20.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                6692
_reflns_number_total             8959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500500b_si_002.cif
_cod_data_source_block           mo_31121a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084968--4084971.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084971
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
Y1 Y 0.50930(4) 0.53508(4) 0.61896(3) 0.01811(14) Uani 1 1 d .
N1 N 0.6408(3) 0.5952(3) 0.7343(3) 0.0180(9) Uani 1 1 d .
N2 N 0.4694(3) 0.3958(3) 0.6937(3) 0.0195(9) Uani 1 1 d .
N3 N 0.3741(3) 0.6393(3) 0.6429(3) 0.0204(10) Uani 1 1 d .
O1 O 0.5946(3) 0.4716(3) 0.5066(2) 0.0227(8) Uani 1 1 d .
C1 C 0.5174(4) 0.5242(4) 0.8227(3) 0.0246(12) Uani 1 1 d .
H1 H 0.4874 0.5438 0.8723 0.029 Uiso 1 1 calc R
C2 C 0.5986(4) 0.5979(4) 0.8080(3) 0.0213(11) Uani 1 1 d .
C3 C 0.6390(5) 0.6860(5) 0.8799(4) 0.0302(13) Uani 1 1 d .
H3A H 0.7128 0.6796 0.8983 0.045 Uiso 1 1 calc R
H3B H 0.5963 0.6815 0.9253 0.045 Uiso 1 1 calc R
H3C H 0.6337 0.7534 0.8618 0.045 Uiso 1 1 calc R
C4 C 0.7452(4) 0.6515(4) 0.7354(3) 0.0208(11) Uani 1 1 d .
C5 C 0.8389(5) 0.6136(5) 0.7716(4) 0.0274(13) Uani 1 1 d .
C6 C 0.9387(5) 0.6610(5) 0.7586(4) 0.0335(14) Uani 1 1 d .
H6 H 1.0009 0.6374 0.7820 0.040 Uiso 1 1 calc R
C7 C 0.9482(5) 0.7412(6) 0.7126(5) 0.0427(17) Uani 1 1 d .
H7 H 1.0158 0.7681 0.7022 0.051 Uiso 1 1 calc R
C8 C 0.8575(5) 0.7819(5) 0.6817(4) 0.0369(15) Uani 1 1 d .
H8 H 0.8646 0.8384 0.6526 0.044 Uiso 1 1 calc R
C9 C 0.7573(5) 0.7403(4) 0.6934(4) 0.0276(13) Uani 1 1 d .
C10 C 0.8358(5) 0.5253(5) 0.8238(4) 0.0340(14) Uani 1 1 d .
H10 H 0.7608 0.5073 0.8326 0.041 Uiso 1 1 calc R
C11 C 0.9016(6) 0.5600(7) 0.9098(4) 0.0514(19) Uani 1 1 d .
H11A H 0.8878 0.5075 0.9445 0.077 Uiso 1 1 calc R
H11B H 0.8814 0.6271 0.9359 0.077 Uiso 1 1 calc R
H11C H 0.9769 0.5673 0.9030 0.077 Uiso 1 1 calc R
C12 C 0.8772(7) 0.4261(5) 0.7794(5) 0.0517(19) Uani 1 1 d .
H12A H 0.8375 0.4046 0.7247 0.077 Uiso 1 1 calc R
H12B H 0.8682 0.3701 0.8116 0.077 Uiso 1 1 calc R
H12C H 0.9522 0.4409 0.7736 0.077 Uiso 1 1 calc R
C13 C 0.6574(5) 0.7895(4) 0.6629(4) 0.0283(13) Uani 1 1 d .
H13 H 0.5995 0.7708 0.6959 0.034 Uiso 1 1 calc R
C14 C 0.6757(5) 0.9090(5) 0.6745(5) 0.0417(16) Uani 1 1 d .
H14A H 0.7179 0.9292 0.6323 0.063 Uiso 1 1 calc R
H14B H 0.7133 0.9364 0.7291 0.063 Uiso 1 1 calc R
H14C H 0.6076 0.9377 0.6693 0.063 Uiso 1 1 calc R
C15 C 0.6203(6) 0.7459(6) 0.5712(4) 0.0439(17) Uani 1 1 d .
H15A H 0.5466 0.7585 0.5585 0.066 Uiso 1 1 calc R
H15B H 0.6262 0.6708 0.5603 0.066 Uiso 1 1 calc R
H15C H 0.6645 0.7807 0.5366 0.066 Uiso 1 1 calc R
C16 C 0.4726(4) 0.4246(4) 0.7754(4) 0.0225(12) Uani 1 1 d .
C17 C 0.4245(5) 0.3482(5) 0.8272(4) 0.0314(14) Uani 1 1 d .
H17A H 0.3474 0.3456 0.8194 0.047 Uiso 1 1 calc R
H17B H 0.4500 0.3721 0.8855 0.047 Uiso 1 1 calc R
H17C H 0.4457 0.2785 0.8095 0.047 Uiso 1 1 calc R
C18 C 0.4277(4) 0.2890(4) 0.6556(3) 0.0231(12) Uani 1 1 d .
C19 C 0.3169(5) 0.2617(4) 0.6393(4) 0.0277(13) Uani 1 1 d .
C20 C 0.2769(5) 0.1565(5) 0.6043(4) 0.0361(15) Uani 1 1 d .
H20 H 0.2031 0.1369 0.5940 0.043 Uiso 1 1 calc R
C21 C 0.3494(6) 0.0818(5) 0.5853(4) 0.0400(16) Uani 1 1 d .
H21 H 0.3238 0.0120 0.5617 0.048 Uiso 1 1 calc R
C22 C 0.4573(6) 0.1104(5) 0.6011(4) 0.0404(16) Uani 1 1 d .
H22 H 0.5041 0.0593 0.5878 0.048 Uiso 1 1 calc R
C23 C 0.5000(5) 0.2133(4) 0.6364(4) 0.0266(13) Uani 1 1 d .
C24 C 0.2332(5) 0.3426(5) 0.6564(4) 0.0393(16) Uani 1 1 d .
H24 H 0.2710 0.4099 0.6871 0.047 Uiso 1 1 calc R
C25 C 0.1510(6) 0.3025(7) 0.7094(5) 0.063(2) Uani 1 1 d .
H25A H 0.1014 0.2475 0.6752 0.095 Uiso 1 1 calc R
H25B H 0.1124 0.3602 0.7319 0.095 Uiso 1 1 calc R
H25C H 0.1871 0.2745 0.7546 0.095 Uiso 1 1 calc R
C26 C 0.1774(6) 0.3624(6) 0.5730(5) 0.055(2) Uani 1 1 d .
H26A H 0.1348 0.2986 0.5446 0.082 Uiso 1 1 calc R
H26B H 0.2307 0.3827 0.5384 0.082 Uiso 1 1 calc R
H26C H 0.1318 0.4184 0.5837 0.082 Uiso 1 1 calc R
C27 C 0.6218(5) 0.2419(5) 0.6561(4) 0.0379(16) Uani 1 1 d .
H27 H 0.6374 0.3191 0.6613 0.045 Uiso 1 1 calc R
C28 C 0.6581(6) 0.2097(6) 0.7413(5) 0.056(2) Uani 1 1 d .
H28A H 0.6298 0.2545 0.7855 0.084 Uiso 1 1 calc R
H28B H 0.7353 0.2176 0.7509 0.084 Uiso 1 1 calc R
H28C H 0.6317 0.1369 0.7405 0.084 Uiso 1 1 calc R
C29 C 0.6839(6) 0.1881(6) 0.5881(5) 0.053(2) Uani 1 1 d .
H29A H 0.6787 0.1130 0.5884 0.080 Uiso 1 1 calc R
H29B H 0.7582 0.2168 0.5987 0.080 Uiso 1 1 calc R
H29C H 0.6541 0.2008 0.5343 0.080 Uiso 1 1 calc R
C30 C 0.3649(5) 0.7161(4) 0.7190(3) 0.0247(12) Uani 1 1 d .
H30 H 0.4293 0.7134 0.7576 0.030 Uiso 1 1 calc R
C31 C 0.3698(5) 0.8317(5) 0.7010(4) 0.0300(13) Uani 1 1 d .
H31A H 0.4306 0.8433 0.6698 0.036 Uiso 1 1 calc R
H31B H 0.3051 0.8383 0.6651 0.036 Uiso 1 1 calc R
C32 C 0.3800(5) 0.9179(4) 0.7763(4) 0.0313(14) Uani 1 1 d .
C33 C 0.4774(6) 0.9467(5) 0.8253(4) 0.0410(16) Uani 1 1 d .
H33 H 0.5371 0.9126 0.8106 0.049 Uiso 1 1 calc R
C34 C 0.4881(7) 1.0246(6) 0.8952(5) 0.0521(19) Uani 1 1 d .
H34 H 0.5544 1.0417 0.9278 0.063 Uiso 1 1 calc R
C35 C 0.4031(8) 1.0767(7) 0.9171(5) 0.068(3) Uani 1 1 d .
H35 H 0.4116 1.1312 0.9634 0.082 Uiso 1 1 calc R
C36 C 0.3063(8) 1.0495(7) 0.8716(6) 0.067(2) Uani 1 1 d .
H36 H 0.2473 1.0835 0.8881 0.081 Uiso 1 1 calc R
C37 C 0.2934(7) 0.9706(6) 0.7997(5) 0.053(2) Uani 1 1 d .
H37 H 0.2266 0.9536 0.7679 0.063 Uiso 1 1 calc R
C38 C 0.2665(5) 0.6880(5) 0.7668(4) 0.0311(14) Uani 1 1 d .
H38A H 0.2244 0.7484 0.7722 0.037 Uiso 1 1 calc R
H38B H 0.2216 0.6288 0.7318 0.037 Uiso 1 1 calc R
C39 C 0.2898(5) 0.6596(5) 0.8530(4) 0.0305(13) Uani 1 1 d .
C40 C 0.3478(5) 0.7296(5) 0.9185(4) 0.0397(16) Uani 1 1 d .
H40 H 0.3755 0.7963 0.9101 0.048 Uiso 1 1 calc R
C41 C 0.3651(6) 0.7006(6) 0.9971(5) 0.0487(18) Uani 1 1 d .
H41 H 0.4031 0.7490 1.0413 0.058 Uiso 1 1 calc R
C42 C 0.3277(6) 0.6031(6) 1.0106(5) 0.0506(19) Uani 1 1 d .
H42 H 0.3404 0.5845 1.0635 0.061 Uiso 1 1 calc R
C43 C 0.2709(6) 0.5323(6) 0.9458(5) 0.0478(18) Uani 1 1 d .
H43 H 0.2455 0.4649 0.9541 0.057 Uiso 1 1 calc R
C44 C 0.2516(5) 0.5615(6) 0.8680(4) 0.0407(16) Uani 1 1 d .
H44 H 0.2116 0.5134 0.8245 0.049 Uiso 1 1 calc R
C45 C 0.6940(4) 0.4317(4) 0.4998(4) 0.0214(12) Uani 1 1 d .
C46 C 0.7095(4) 0.3715(4) 0.4221(3) 0.0216(11) Uani 1 1 d .
C47 C 0.8105(5) 0.3330(5) 0.4188(4) 0.0288(13) Uani 1 1 d .
H47 H 0.8235 0.2887 0.3703 0.035 Uiso 1 1 calc R
C48 C 0.8914(5) 0.3586(5) 0.4849(4) 0.0370(15) Uani 1 1 d .
H48 H 0.9578 0.3327 0.4795 0.044 Uiso 1 1 calc R
C49 C 0.8750(5) 0.4217(5) 0.5584(4) 0.0340(14) Uani 1 1 d .
H49 H 0.9303 0.4414 0.6021 0.041 Uiso 1 1 calc R
C50 C 0.7731(5) 0.4556(5) 0.5657(4) 0.0296(13) Uani 1 1 d .
H50 H 0.7590 0.4949 0.6161 0.036 Uiso 1 1 calc R
C51 C 0.8935(7) 0.0211(7) 0.9144(5) 0.059(2) Uani 1 1 d .
C52 C 0.9656(9) 0.0351(8) 0.8621(6) 0.080(3) Uani 1 1 d .
H52 H 0.9864 -0.0238 0.8284 0.096 Uiso 1 1 calc R
C53 C 1.0124(11) 0.1391(11) 0.8562(8) 0.109(4) Uani 1 1 d .
H53 H 1.0628 0.1478 0.8189 0.131 Uiso 1 1 calc R
C54 C 0.9818(12) 0.2265(9) 0.9067(10) 0.109(5) Uani 1 1 d .
H54 H 1.0119 0.2949 0.9047 0.130 Uiso 1 1 calc R
C55 C 0.9048(10) 0.2096(10) 0.9609(10) 0.113(5) Uani 1 1 d .
H55 H 0.8822 0.2672 0.9950 0.135 Uiso 1 1 calc R
C56 C 0.8616(8) 0.1069(8) 0.9640(8) 0.092(3) Uani 1 1 d .
H56 H 0.8104 0.0964 1.0004 0.110 Uiso 1 1 calc R
C57 C 0.8477(9) -0.0887(7) 0.9209(6) 0.081(3) Uani 1 1 d .
H57A H 0.8378 -0.1323 0.8661 0.122 Uiso 1 1 calc R
H57B H 0.7797 -0.0855 0.9430 0.122 Uiso 1 1 calc R
H57C H 0.8965 -0.1188 0.9576 0.122 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'
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
N3 Y1 O1 136.43(14) . .
N3 Y1 O1 72.12(14) . 2_666
O1 Y1 O1 67.55(14) . 2_666
N3 Y1 N1 104.38(15) . .
O1 Y1 N1 108.04(14) . .
O1 Y1 N1 160.50(14) 2_666 .
N3 Y1 N2 102.86(15) . .
O1 Y1 N2 109.06(14) . .
O1 Y1 N2 116.16(14) 2_666 .
N1 Y1 N2 83.33(14) . .
N3 Y1 Y1 104.40(11) . 2_666
O1 Y1 Y1 33.92(9) . 2_666
O1 Y1 Y1 33.63(9) 2_666 2_666
N1 Y1 Y1 139.00(10) . 2_666
N2 Y1 Y1 117.51(11) . 2_666
C2 N1 C4 118.0(4) . .
C2 N1 Y1 111.5(3) . .
C4 N1 Y1 128.3(3) . .
C16 N2 C18 119.2(4) . .
C16 N2 Y1 115.3(3) . .
C18 N2 Y1 124.8(3) . .
C46 N3 C30 116.7(4) 2_666 .
C46 N3 Y1 115.9(3) 2_666 .
C30 N3 Y1 127.3(3) . .
C45 O1 Y1 132.7(3) . .
C45 O1 Y1 114.8(3) . 2_666
Y1 O1 Y1 112.46(14) . 2_666
C2 C1 C16 131.4(5) . .
C2 C1 H1 114.3 . .
C16 C1 H1 114.3 . .
N1 C2 C1 124.5(5) . .
N1 C2 C3 119.3(5) . .
C1 C2 C3 116.3(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C9 118.8(5) . .
C5 C4 N1 120.5(5) . .
C9 C4 N1 120.4(5) . .
C6 C5 C4 117.7(5) . .
C6 C5 C10 118.7(5) . .
C4 C5 C10 123.6(5) . .
C7 C6 C5 122.2(6) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C8 119.9(6) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C9 C8 C7 120.8(6) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C4 120.2(5) . .
C8 C9 C13 120.5(5) . .
C4 C9 C13 119.3(5) . .
C12 C10 C5 111.7(5) . .
C12 C10 C11 108.8(5) . .
C5 C10 C11 111.8(6) . .
C12 C10 H10 108.2 . .
C5 C10 H10 108.2 . .
C11 C10 H10 108.2 . .
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 . .
C14 C13 C15 108.9(5) . .
C14 C13 C9 112.3(5) . .
C15 C13 C9 111.2(5) . .
C14 C13 H13 108.1 . .
C15 C13 H13 108.1 . .
C9 C13 H13 108.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C1 126.0(5) . .
N2 C16 C17 119.8(5) . .
C1 C16 C17 114.2(5) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 121.0(5) . .
C19 C18 N2 120.0(5) . .
C23 C18 N2 119.0(5) . .
C18 C19 C20 119.5(6) . .
C18 C19 C24 123.4(5) . .
C20 C19 C24 117.1(6) . .
C21 C20 C19 119.1(6) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 120.4(6) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 122.3(6) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C22 C23 C18 117.7(5) . .
C22 C23 C27 120.9(5) . .
C18 C23 C27 121.3(5) . .
C25 C24 C26 110.4(6) . .
C25 C24 C19 110.7(6) . .
C26 C24 C19 109.8(5) . .
C25 C24 H24 108.6 . .
C26 C24 H24 108.6 . .
C19 C24 H24 108.6 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C23 112.5(6) . .
C29 C27 C28 110.2(6) . .
C23 C27 C28 108.3(5) . .
C29 C27 H27 108.6 . .
C23 C27 H27 108.6 . .
C28 C27 H27 108.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N3 C30 C31 111.5(4) . .
N3 C30 C38 114.5(5) . .
C31 C30 C38 112.2(4) . .
N3 C30 H30 106.0 . .
C31 C30 H30 106.0 . .
C38 C30 H30 106.0 . .
C32 C31 C30 116.1(5) . .
C32 C31 H31A 108.3 . .
C30 C31 H31A 108.3 . .
C32 C31 H31B 108.3 . .
C30 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C33 C32 C37 117.7(6) . .
C33 C32 C31 120.4(6) . .
C37 C32 C31 121.9(6) . .
C34 C33 C32 121.3(7) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C35 C34 C33 120.6(8) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C36 C35 C34 119.8(7) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 120.7(8) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C32 C37 C36 119.9(8) . .
C32 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C30 117.8(5) . .
C39 C38 H38A 107.9 . .
C30 C38 H38A 107.9 . .
C39 C38 H38B 107.9 . .
C30 C38 H38B 107.9 . .
H38A C38 H38B 107.2 . .
C44 C39 C40 118.0(6) . .
C44 C39 C38 119.9(6) . .
C40 C39 C38 122.0(6) . .
C39 C40 C41 119.9(6) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 121.3(7) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 119.3(7) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C42 C43 C44 119.7(7) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C39 C44 C43 121.8(7) . .
C39 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C50 C45 O1 120.0(5) . .
C50 C45 C46 122.6(5) . .
O1 C45 C46 117.4(5) . .
N3 C46 C47 127.6(5) 2_666 .
N3 C46 C45 117.2(5) 2_666 .
C47 C46 C45 115.1(5) . .
C48 C47 C46 122.4(5) . .
C48 C47 H47 118.8 . .
C46 C47 H47 118.8 . .
C49 C48 C47 120.8(5) . .
C49 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C48 C49 C50 118.2(6) . .
C48 C49 H49 120.9 . .
C50 C49 H49 120.9 . .
C45 C50 C49 120.8(5) . .
C45 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C52 C51 C56 120.1(9) . .
C52 C51 C57 120.2(9) . .
C56 C51 C57 119.6(9) . .
C51 C52 C53 121.3(11) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C54 C53 C52 119.2(12) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C53 C54 C55 118.3(11) . .
C53 C54 H54 120.8 . .
C55 C54 H54 120.8 . .
C56 C55 C54 120.2(12) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C51 C56 C55 120.9(12) . .
C51 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N3 2.271(4) .
Y1 O1 2.277(4) .
Y1 O1 2.295(4) 2_666
Y1 N1 2.352(4) .
Y1 N2 2.361(4) .
Y1 Y1 3.8007(12) 2_666
N1 C2 1.352(7) .
N1 C4 1.437(7) .
N2 C16 1.314(7) .
N2 C18 1.438(7) .
N3 C46 1.394(7) 2_666
N3 C30 1.470(7) .
O1 C45 1.395(6) .
O1 Y1 2.295(4) 2_666
C1 C2 1.394(8) .
C1 C16 1.417(8) .
C1 H1 0.9300 .
C2 C3 1.500(8) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.421(8) .
C4 C9 1.422(8) .
C5 C6 1.395(8) .
C5 C10 1.519(8) .
C6 C7 1.368(9) .
C6 H6 0.9300 .
C7 C8 1.375(9) .
C7 H7 0.9300 .
C8 C9 1.366(8) .
C8 H8 0.9300 .
C9 C13 1.526(8) .
C10 C12 1.514(9) .
C10 C11 1.530(9) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.507(8) .
C13 C15 1.515(8) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.515(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.392(8) .
C18 C23 1.404(8) .
C19 C20 1.403(8) .
C19 C24 1.549(8) .
C20 C21 1.396(9) .
C20 H20 0.9300 .
C21 C22 1.360(9) .
C21 H21 0.9300 .
C22 C23 1.387(8) .
C22 H22 0.9300 .
C23 C27 1.530(9) .
C24 C25 1.514(10) .
C24 C26 1.531(10) .
C24 H24 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C29 1.522(9) .
C27 C28 1.545(10) .
C27 H27 0.9800 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.552(8) .
C30 C38 1.567(8) .
C30 H30 0.9800 .
C31 C32 1.496(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.378(9) .
C32 C37 1.380(9) .
C33 C34 1.372(10) .
C33 H33 0.9300 .
C34 C35 1.352(12) .
C34 H34 0.9300 .
C35 C36 1.346(13) .
C35 H35 0.9300 .
C36 C37 1.401(11) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.510(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C44 1.374(9) .
C39 C40 1.376(9) .
C40 C41 1.388(9) .
C40 H40 0.9300 .
C41 C42 1.356(10) .
C41 H41 0.9300 .
C42 C43 1.367(11) .
C42 H42 0.9300 .
C43 C44 1.379(10) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C50 1.362(8) .
C45 C46 1.408(8) .
C46 N3 1.394(7) 2_666
C46 C47 1.402(7) .
C47 C48 1.379(8) .
C47 H47 0.9300 .
C48 C49 1.372(9) .
C48 H48 0.9300 .
C49 C50 1.394(8) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.322(12) .
C51 C56 1.366(13) .
C51 C57 1.497(11) .
C52 C53 1.431(14) .
C52 H52 0.9300 .
C53 C54 1.382(18) .
C53 H53 0.9300 .
C54 C55 1.396(18) .
C54 H54 0.9300 .
C55 C56 1.390(15) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
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 0.000 0.500 238 47 ' '
2 0.229 0.277 0.935 18 2 ' '
3 0.771 0.723 0.065 18 2 ' '
