#------------------------------------------------------------------------------
#$Date: 2017-06-08 08:04:40 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228446.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_7228446
loop_
_publ_author_name
'Kong, Feng'
'Li, Meng'
'Zhou, Xigeng'
'Zhang, Lixin'
_publ_section_title
;
 Synthesis, structure and reactivity of guanidinate rare earth metal
 bis(o-aminobenzyl) complexes
;
_journal_issue                   47
_journal_name_full               'RSC Adv.'
_journal_page_first              29752
_journal_paper_doi               10.1039/C7RA04524G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C59 H72 N5 O4 Y'
_chemical_formula_weight         1004.13
_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
_audit_update_record
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.789(10)
_cell_angle_beta                 104.711(10)
_cell_angle_gamma                112.479(7)
_cell_formula_units_Z            2
_cell_length_a                   13.041(5)
_cell_length_b                   16.053(6)
_cell_length_c                   16.979(11)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.27
_cell_volume                     2945(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' '
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0819
_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)+(0.1200P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                6496
_reflns_number_total             10159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra04524g2.cif
_cod_data_source_block           mo_51130aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7228446
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 0.53189(5) 0.94927(4) 0.58462(4) 0.02557(19) Uani 1 1 d .
O1 O 0.6392(4) 0.9329(3) 0.5011(3) 0.0362(10) Uani 1 1 d .
O2 O 0.6166(4) 1.0104(3) 0.4112(3) 0.0378(10) Uani 1 1 d .
O3 O 0.6102(3) 1.1018(3) 0.5862(3) 0.0353(10) Uani 1 1 d .
O4 O 0.6198(4) 1.2024(3) 0.5183(3) 0.0428(11) Uani 1 1 d .
N1 N 0.5268(4) 0.8554(3) 0.6697(3) 0.0282(11) Uani 1 1 d .
N2 N 0.6857(4) 0.9997(3) 0.7209(3) 0.0284(11) Uani 1 1 d .
N3 N 0.6879(4) 0.8970(3) 0.8038(3) 0.0375(12) Uani 1 1 d .
N4 N 0.6516(6) 0.7433(4) 0.2820(4) 0.0569(16) Uani 1 1 d .
N5 N 0.7567(6) 1.4522(4) 0.7711(5) 0.0677(19) Uani 1 1 d .
C1 C 0.6347(5) 0.9172(4) 0.7346(3) 0.0266(12) Uani 1 1 d .
C2 C 0.7720(5) 1.0941(4) 0.7881(4) 0.0317(14) Uani 1 1 d .
C3 C 0.8834(6) 1.1440(4) 0.7798(4) 0.0431(17) Uani 1 1 d .
C4 C 0.9624(6) 1.2375(5) 0.8402(5) 0.0519(19) Uani 1 1 d .
H4 H 1.0345 1.2717 0.8349 0.062 Uiso 1 1 calc R
C5 C 0.9388(8) 1.2811(5) 0.9067(5) 0.069(3) Uani 1 1 d .
H5 H 0.9953 1.3433 0.9471 0.083 Uiso 1 1 calc R
C6 C 0.8323(8) 1.2343(5) 0.9148(5) 0.063(2) Uani 1 1 d .
H6 H 0.8161 1.2662 0.9597 0.076 Uiso 1 1 calc R
C7 C 0.7466(6) 1.1391(4) 0.8571(4) 0.0387(15) Uani 1 1 d .
C8 C 0.9173(6) 1.0984(5) 0.7091(5) 0.0456(17) Uani 1 1 d .
H8 H 0.8541 1.0309 0.6764 0.055 Uiso 1 1 calc R
C9 C 1.0371(7) 1.0972(6) 0.7471(6) 0.072(2) Uani 1 1 d .
H9A H 1.1019 1.1625 0.7730 0.109 Uiso 1 1 calc R
H9B H 1.0491 1.0591 0.7008 0.109 Uiso 1 1 calc R
H9C H 1.0347 1.0691 0.7910 0.109 Uiso 1 1 calc R
C10 C 0.9241(7) 1.1510(6) 0.6440(5) 0.062(2) Uani 1 1 d .
H10A H 0.8490 1.1509 0.6200 0.093 Uiso 1 1 calc R
H10B H 0.9401 1.1180 0.5973 0.093 Uiso 1 1 calc R
H10C H 0.9874 1.2169 0.6741 0.093 Uiso 1 1 calc R
C11 C 0.6279(7) 1.0921(5) 0.8655(5) 0.0505(18) Uani 1 1 d .
H11 H 0.5957 1.0215 0.8386 0.061 Uiso 1 1 calc R
C12 C 0.5357(9) 1.1184(8) 0.8162(6) 0.088(3) Uani 1 1 d .
H12A H 0.5634 1.1869 0.8424 0.132 Uiso 1 1 calc R
H12B H 0.4597 1.0832 0.8196 0.132 Uiso 1 1 calc R
H12C H 0.5265 1.1013 0.7557 0.132 Uiso 1 1 calc R
C13 C 0.6316(8) 1.1156(6) 0.9589(5) 0.067(2) Uani 1 1 d .
H13A H 0.6930 1.1056 0.9939 0.101 Uiso 1 1 calc R
H13B H 0.5551 1.0737 0.9580 0.101 Uiso 1 1 calc R
H13C H 0.6492 1.1821 0.9836 0.101 Uiso 1 1 calc R
C14 C 0.4488(5) 0.7554(4) 0.6509(4) 0.0307(13) Uani 1 1 d .
C15 C 0.4723(6) 0.6828(5) 0.6142(5) 0.0464(17) Uani 1 1 d .
C16 C 0.3896(7) 0.5851(5) 0.5917(6) 0.066(2) Uani 1 1 d .
H16 H 0.4026 0.5350 0.5638 0.079 Uiso 1 1 calc R
C17 C 0.2869(7) 0.5646(5) 0.6124(6) 0.069(2) Uani 1 1 d .
H17 H 0.2346 0.5009 0.6023 0.082 Uiso 1 1 calc R
C18 C 0.2645(7) 0.6372(5) 0.6468(5) 0.060(2) Uani 1 1 d .
H18 H 0.1938 0.6217 0.6568 0.071 Uiso 1 1 calc R
C19 C 0.3428(6) 0.7348(5) 0.6680(5) 0.0446(16) Uani 1 1 d .
C20 C 0.5801(7) 0.7004(5) 0.5857(5) 0.0538(19) Uani 1 1 d .
H20 H 0.6350 0.7705 0.6131 0.065 Uiso 1 1 calc R
C21 C 0.6512(8) 0.6508(6) 0.6183(7) 0.077(3) Uani 1 1 d .
H21A H 0.5998 0.5818 0.5945 0.116 Uiso 1 1 calc R
H21B H 0.6811 0.6742 0.6813 0.116 Uiso 1 1 calc R
H21C H 0.7174 0.6651 0.5996 0.116 Uiso 1 1 calc R
C22 C 0.5438(9) 0.6736(7) 0.4880(6) 0.078(3) Uani 1 1 d .
H22A H 0.6141 0.6904 0.4740 0.117 Uiso 1 1 calc R
H22B H 0.5031 0.7085 0.4692 0.117 Uiso 1 1 calc R
H22C H 0.4909 0.6050 0.4584 0.117 Uiso 1 1 calc R
C23 C 0.3133(6) 0.8139(5) 0.7072(6) 0.058(2) Uani 1 1 d .
H23 H 0.3795 0.8765 0.7176 0.069 Uiso 1 1 calc R
C24 C 0.3053(11) 0.8155(9) 0.7943(7) 0.109(4) Uani 1 1 d .
H24A H 0.2395 0.7557 0.7859 0.163 Uiso 1 1 calc R
H24B H 0.2926 0.8691 0.8197 0.163 Uiso 1 1 calc R
H24C H 0.3789 0.8228 0.8330 0.163 Uiso 1 1 calc R
C25 C 0.1985(8) 0.8040(8) 0.6444(8) 0.098(3) Uani 1 1 d .
H25A H 0.1317 0.7434 0.6333 0.146 Uiso 1 1 calc R
H25B H 0.2068 0.8054 0.5900 0.146 Uiso 1 1 calc R
H25C H 0.1849 0.8568 0.6702 0.146 Uiso 1 1 calc R
C26 C 0.8180(6) 0.9509(5) 0.8542(5) 0.0474(17) Uani 1 1 d .
H26A H 0.8321 0.9818 0.9152 0.057 Uiso 1 1 calc R
H26B H 0.8520 1.0023 0.8334 0.057 Uiso 1 1 calc R
C27 C 0.8842(6) 0.8937(5) 0.8505(5) 0.0488(19) Uani 1 1 d .
C28 C 0.9037(7) 0.8611(6) 0.7752(6) 0.066(2) Uani 1 1 d .
H28 H 0.8722 0.8738 0.7266 0.079 Uiso 1 1 calc R
C29 C 0.9692(9) 0.8099(7) 0.7699(9) 0.096(3) Uani 1 1 d .
H29 H 0.9793 0.7858 0.7185 0.116 Uiso 1 1 calc R
C30 C 1.0191(8) 0.7968(7) 0.8474(10) 0.097(4) Uani 1 1 d .
H30 H 1.0677 0.7669 0.8480 0.116 Uiso 1 1 calc R
C31 C 0.9991(8) 0.8254(7) 0.9186(7) 0.077(3) Uani 1 1 d .
H31 H 1.0295 0.8115 0.9667 0.092 Uiso 1 1 calc R
C32 C 0.9333(7) 0.8763(5) 0.9237(5) 0.060(2) Uani 1 1 d .
H32 H 0.9224 0.8981 0.9753 0.072 Uiso 1 1 calc R
C33 C 0.6268(7) 0.8102(5) 0.8205(5) 0.0560(19) Uani 1 1 d .
H33A H 0.6480 0.7619 0.7940 0.067 Uiso 1 1 calc R
H33B H 0.5409 0.7845 0.7903 0.067 Uiso 1 1 calc R
C34 C 0.6513(7) 0.8212(6) 0.9140(5) 0.055(2) Uani 1 1 d .
C35 C 0.6637(10) 0.9022(9) 0.9770(6) 0.097(3) Uani 1 1 d .
H35 H 0.6607 0.9541 0.9632 0.116 Uiso 1 1 calc R
C36 C 0.6799(12) 0.9021(10) 1.0575(8) 0.116(4) Uani 1 1 d .
H36 H 0.6839 0.9548 1.0982 0.139 Uiso 1 1 calc R
C37 C 0.6908(9) 0.8347(10) 1.0856(7) 0.093(3) Uani 1 1 d .
H37 H 0.7010 0.8396 1.1430 0.112 Uiso 1 1 calc R
C38 C 0.6868(10) 0.7604(10) 1.0290(7) 0.100(4) Uani 1 1 d .
H38 H 0.6981 0.7140 1.0487 0.119 Uiso 1 1 calc R
C39 C 0.6659(9) 0.7467(8) 0.9386(8) 0.096(3) Uani 1 1 d .
H39 H 0.6621 0.6932 0.8992 0.116 Uiso 1 1 calc R
C40 C 0.6617(5) 0.9612(4) 0.4415(4) 0.0306(13) Uani 1 1 d .
C41 C 0.7447(6) 0.9404(5) 0.4035(5) 0.0424(16) Uani 1 1 d .
H41A H 0.8162 1.0016 0.4214 0.051 Uiso 1 1 calc R
H41B H 0.7059 0.9163 0.3400 0.051 Uiso 1 1 calc R
C42 C 0.7850(5) 0.8688(5) 0.4263(4) 0.0389(15) Uani 1 1 d .
C43 C 0.7406(6) 0.7743(5) 0.3653(5) 0.0472(17) Uani 1 1 d .
C44 C 0.7882(8) 0.7160(6) 0.3892(6) 0.062(2) Uani 1 1 d .
H44 H 0.7612 0.6541 0.3490 0.075 Uiso 1 1 calc R
C45 C 0.8743(8) 0.7481(7) 0.4711(7) 0.068(2) Uani 1 1 d .
H45 H 0.9039 0.7073 0.4861 0.082 Uiso 1 1 calc R
C46 C 0.9164(7) 0.8379(7) 0.5299(7) 0.072(3) Uani 1 1 d .
H46 H 0.9751 0.8595 0.5852 0.086 Uiso 1 1 calc R
C47 C 0.8716(6) 0.8977(6) 0.5072(6) 0.058(2) Uani 1 1 d .
H47 H 0.9012 0.9598 0.5481 0.070 Uiso 1 1 calc R
C48 C 0.5332(7) 0.7216(7) 0.2856(6) 0.081(3) Uani 1 1 d .
H48A H 0.4970 0.6585 0.2886 0.121 Uiso 1 1 calc R
H48B H 0.4828 0.7223 0.2338 0.121 Uiso 1 1 calc R
H48C H 0.5424 0.7698 0.3367 0.121 Uiso 1 1 calc R
C49 C 0.6386(10) 0.6605(7) 0.2116(7) 0.097(3) Uani 1 1 d .
H49A H 0.7168 0.6677 0.2164 0.145 Uiso 1 1 calc R
H49B H 0.5978 0.6594 0.1554 0.145 Uiso 1 1 calc R
H49C H 0.5929 0.6008 0.2174 0.145 Uiso 1 1 calc R
C50 C 0.6523(5) 1.1890(4) 0.5885(4) 0.0314(13) Uani 1 1 d .
C51 C 0.7369(6) 1.2703(4) 0.6719(4) 0.0396(15) Uani 1 1 d .
H51A H 0.7926 1.2516 0.7028 0.047 Uiso 1 1 calc R
H51B H 0.6921 1.2806 0.7075 0.047 Uiso 1 1 calc R
C52 C 0.8097(6) 1.3670(5) 0.6648(4) 0.0458(17) Uani 1 1 d .
C53 C 0.8118(7) 1.4510(5) 0.7100(5) 0.055(2) Uani 1 1 d .
C54 C 0.8701(8) 1.5343(6) 0.6928(7) 0.084(3) Uani 1 1 d .
H54 H 0.8708 1.5917 0.7218 0.101 Uiso 1 1 calc R
C55 C 0.9251(9) 1.5331(7) 0.6352(8) 0.099(4) Uani 1 1 d .
H55 H 0.9615 1.5889 0.6241 0.119 Uiso 1 1 calc R
C56 C 0.9275(9) 1.4510(7) 0.5936(7) 0.093(3) Uani 1 1 d .
H56 H 0.9691 1.4511 0.5565 0.111 Uiso 1 1 calc R
C57 C 0.8668(7) 1.3665(6) 0.6072(6) 0.064(2) Uani 1 1 d .
H57 H 0.8648 1.3091 0.5768 0.077 Uiso 1 1 calc R
C58 C 0.8259(10) 1.4509(8) 0.8550(6) 0.102(4) Uani 1 1 d .
H58A H 0.8432 1.3973 0.8425 0.153 Uiso 1 1 calc R
H58B H 0.7794 1.4439 0.8909 0.153 Uiso 1 1 calc R
H58C H 0.8999 1.5107 0.8856 0.153 Uiso 1 1 calc R
C59 C 0.7171(11) 1.5282(7) 0.7939(10) 0.132(5) Uani 1 1 d .
H59A H 0.7865 1.5910 0.8258 0.199 Uiso 1 1 calc R
H59B H 0.6711 1.5139 0.8295 0.199 Uiso 1 1 calc R
H59C H 0.6684 1.5281 0.7409 0.199 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
O3 Y1 O1 81.80(15) . .
O3 Y1 O2 77.42(14) . 2_676
O1 Y1 O2 141.14(14) . 2_676
O3 Y1 N1 144.94(16) . .
O1 Y1 N1 111.20(15) . .
O2 Y1 N1 104.58(15) 2_676 .
O3 Y1 O4 135.12(15) . 2_676
O1 Y1 O4 85.33(16) . 2_676
O2 Y1 O4 86.71(16) 2_676 2_676
N1 Y1 O4 79.56(15) . 2_676
O3 Y1 N2 90.77(15) . .
O1 Y1 N2 96.42(16) . .
O2 Y1 N2 116.17(16) 2_676 .
N1 Y1 N2 56.38(15) . .
O4 Y1 N2 133.46(14) 2_676 .
O3 Y1 O3 84.96(14) . 2_676
O1 Y1 O3 72.29(14) . 2_676
O2 Y1 O3 73.47(14) 2_676 2_676
N1 Y1 O3 129.65(14) . 2_676
O4 Y1 O3 50.19(12) 2_676 2_676
N2 Y1 O3 168.37(14) . 2_676
O3 Y1 C1 118.45(15) . .
O1 Y1 C1 104.70(15) . .
O2 Y1 C1 114.04(16) 2_676 .
N1 Y1 C1 28.15(15) . .
O4 Y1 C1 106.38(15) 2_676 .
N2 Y1 C1 28.26(15) . .
O3 Y1 C1 156.13(14) 2_676 .
O3 Y1 C50 110.79(15) . 2_676
O1 Y1 C50 76.22(17) . 2_676
O2 Y1 C50 80.97(16) 2_676 2_676
N1 Y1 C50 104.01(16) . 2_676
O4 Y1 C50 24.46(14) 2_676 2_676
N2 Y1 C50 155.54(15) . 2_676
O3 Y1 C50 25.85(13) 2_676 2_676
C1 Y1 C50 130.43(16) . 2_676
O3 Y1 Y1 47.55(11) . 2_676
O1 Y1 Y1 71.80(10) . 2_676
O2 Y1 Y1 69.91(10) 2_676 2_676
N1 Y1 Y1 166.39(11) . 2_676
O4 Y1 Y1 87.59(10) 2_676 2_676
N2 Y1 Y1 137.19(11) . 2_676
O3 Y1 Y1 37.41(8) 2_676 2_676
C1 Y1 Y1 165.45(11) . 2_676
C50 Y1 Y1 63.25(11) 2_676 2_676
C40 O1 Y1 136.3(4) . .
C40 O2 Y1 138.2(4) . 2_676
C50 O3 Y1 177.9(4) . .
C50 O3 Y1 85.4(3) . 2_676
Y1 O3 Y1 95.04(14) . 2_676
C50 O4 Y1 105.4(3) . 2_676
C1 N1 C14 129.7(4) . .
C1 N1 Y1 97.3(3) . .
C14 N1 Y1 131.6(3) . .
C1 N2 C2 125.8(5) . .
C1 N2 Y1 95.6(3) . .
C2 N2 Y1 132.9(3) . .
C1 N3 C33 123.3(5) . .
C1 N3 C26 121.3(5) . .
C33 N3 C26 114.2(5) . .
C43 N4 C48 112.3(6) . .
C43 N4 C49 116.3(7) . .
C48 N4 C49 108.8(7) . .
C53 N5 C58 113.6(7) . .
C53 N5 C59 119.4(8) . .
C58 N5 C59 107.7(9) . .
N1 C1 N2 110.5(4) . .
N1 C1 N3 124.7(5) . .
N2 C1 N3 124.7(5) . .
N1 C1 Y1 54.5(2) . .
N2 C1 Y1 56.1(3) . .
N3 C1 Y1 175.3(4) . .
C7 C2 C3 120.2(6) . .
C7 C2 N2 122.1(5) . .
C3 C2 N2 117.5(6) . .
C4 C3 C2 117.7(7) . .
C4 C3 C8 119.7(6) . .
C2 C3 C8 122.6(5) . .
C5 C4 C3 122.5(7) . .
C4 C5 C6 120.3(7) . .
C5 C6 C7 121.6(8) . .
C6 C7 C2 117.8(7) . .
C6 C7 C11 119.8(7) . .
C2 C7 C11 122.2(5) . .
C3 C8 C9 112.3(6) . .
C3 C8 C10 110.9(6) . .
C9 C8 C10 109.8(6) . .
C7 C11 C13 115.9(6) . .
C7 C11 C12 112.2(6) . .
C13 C11 C12 106.2(6) . .
C15 C14 C19 121.4(6) . .
C15 C14 N1 121.7(5) . .
C19 C14 N1 116.9(5) . .
C14 C15 C16 119.9(6) . .
C14 C15 C20 123.5(6) . .
C16 C15 C20 116.3(7) . .
C15 C16 C17 118.8(7) . .
C18 C17 C16 120.0(7) . .
C17 C18 C19 122.7(7) . .
C18 C19 C14 117.1(7) . .
C18 C19 C23 120.5(6) . .
C14 C19 C23 122.4(6) . .
C22 C20 C21 110.7(7) . .
C22 C20 C15 112.5(7) . .
C21 C20 C15 113.1(6) . .
C24 C23 C19 111.1(7) . .
C24 C23 C25 111.0(8) . .
C19 C23 C25 111.9(7) . .
N3 C26 C27 116.4(5) . .
C28 C27 C32 118.8(7) . .
C28 C27 C26 120.4(6) . .
C32 C27 C26 120.8(8) . .
C27 C28 C29 122.3(9) . .
C28 C29 C30 116.0(11) . .
C31 C30 C29 122.2(9) . .
C30 C31 C32 121.6(9) . .
C27 C32 C31 119.0(9) . .
N3 C33 C34 117.1(6) . .
C35 C34 C39 120.0(8) . .
C35 C34 C33 122.6(7) . .
C39 C34 C33 117.3(8) . .
C36 C35 C34 117.4(11) . .
C37 C36 C35 126.6(13) . .
C38 C37 C36 117.3(10) . .
C37 C38 C39 123.8(11) . .
C34 C39 C38 114.7(11) . .
O1 C40 O2 122.2(5) . .
O1 C40 C41 121.5(5) . .
O2 C40 C41 116.3(5) . .
C40 C41 C42 118.3(5) . .
C47 C42 C43 118.2(6) . .
C47 C42 C41 119.7(6) . .
C43 C42 C41 122.0(6) . .
C44 C43 N4 122.5(7) . .
C44 C43 C42 118.4(7) . .
N4 C43 C42 119.0(6) . .
C45 C44 C43 121.2(8) . .
C46 C45 C44 120.6(7) . .
C45 C46 C47 119.3(8) . .
C42 C47 C46 122.3(8) . .
O4 C50 O3 118.5(5) . .
O4 C50 C51 121.7(5) . .
O3 C50 C51 119.8(5) . .
O4 C50 Y1 50.1(3) . 2_676
O3 C50 Y1 68.8(3) . 2_676
C51 C50 Y1 169.8(4) . 2_676
C50 C51 C52 115.9(5) . .
C53 C52 C57 120.3(7) . .
C53 C52 C51 121.3(7) . .
C57 C52 C51 118.3(6) . .
C52 C53 N5 120.2(7) . .
C52 C53 C54 117.8(9) . .
N5 C53 C54 122.0(8) . .
C55 C54 C53 121.6(9) . .
C56 C55 C54 120.4(9) . .
C55 C56 C57 119.1(10) . .
C52 C57 C56 120.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O3 2.254(4) .
Y1 O1 2.269(4) .
Y1 O2 2.276(4) 2_676
Y1 N1 2.318(4) .
Y1 O4 2.330(4) 2_676
Y1 N2 2.354(5) .
Y1 O3 2.737(4) 2_676
Y1 C1 2.822(5) .
Y1 C50 2.927(6) 2_676
Y1 Y1 3.6954(19) 2_676
O1 C40 1.259(7) .
O2 C40 1.276(6) .
O2 Y1 2.276(4) 2_676
O3 C50 1.280(6) .
O3 Y1 2.737(4) 2_676
O4 C50 1.257(7) .
O4 Y1 2.330(4) 2_676
N1 C1 1.342(7) .
N1 C14 1.434(7) .
N2 C1 1.343(7) .
N2 C2 1.444(7) .
N3 C1 1.380(7) .
N3 C33 1.453(8) .
N3 C26 1.465(8) .
N4 C43 1.408(9) .
N4 C48 1.469(10) .
N4 C49 1.480(11) .
N5 C53 1.404(10) .
N5 C58 1.489(12) .
N5 C59 1.504(11) .
C2 C7 1.408(9) .
C2 C3 1.428(9) .
C3 C4 1.384(9) .
C3 C8 1.506(10) .
C4 C5 1.351(12) .
C5 C6 1.364(12) .
C6 C7 1.403(10) .
C7 C11 1.502(10) .
C8 C9 1.541(9) .
C8 C10 1.544(9) .
C11 C13 1.523(10) .
C11 C12 1.539(10) .
C14 C15 1.366(9) .
C14 C19 1.415(9) .
C15 C16 1.408(9) .
C15 C20 1.548(9) .
C16 C17 1.408(11) .
C17 C18 1.344(11) .
C18 C19 1.396(9) .
C19 C23 1.519(10) .
C20 C22 1.506(11) .
C20 C21 1.520(10) .
C23 C24 1.504(12) .
C23 C25 1.526(11) .
C26 C27 1.483(9) .
C27 C28 1.385(11) .
C27 C32 1.390(9) .
C28 C29 1.398(12) .
C29 C30 1.415(16) .
C30 C31 1.313(14) .
C31 C32 1.397(12) .
C33 C34 1.490(10) .
C34 C35 1.397(13) .
C34 C39 1.419(11) .
C35 C36 1.329(14) .
C36 C37 1.323(14) .
C37 C38 1.315(15) .
C38 C39 1.435(14) .
C40 C41 1.494(8) .
C41 C42 1.523(8) .
C42 C47 1.372(10) .
C42 C43 1.408(9) .
C43 C44 1.386(9) .
C44 C45 1.373(12) .
C45 C46 1.345(12) .
C46 C47 1.379(10) .
C50 C51 1.466(8) .
C50 Y1 2.927(6) 2_676
C51 C52 1.531(8) .
C52 C53 1.370(10) .
C52 C57 1.372(10) .
C53 C54 1.405(11) .
C54 C55 1.354(15) .
C55 C56 1.354(15) .
C56 C57 1.393(11) .
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 0.500 0.500 1.000 491 76 ' '
2 0.195 0.984 0.743 14 1 ' '
3 0.805 0.016 0.257 14 1 ' '
