#------------------------------------------------------------------------------
#$Date: 2021-12-06 12:34:55 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565559.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_1565559
loop_
_publ_author_name
'Zhu, Liwei'
'Liu, Ning'
'Jiang, Xiaohui'
'Yu, Liangmin'
'Li, Xia'
_publ_section_title
;
 Four novel 3D RE-MOFs based on maleic hydrazide: Syntheses, structural
 diversity, efficient electromagnetic wave absorption and antibacterial
 activity properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119291
_journal_paper_doi               10.1016/j.ica.2019.119291
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 N12 O12 Y2, C3 H7 N O'
_chemical_formula_sum            'C27 H25 N13 O13 Y2'
_chemical_formula_weight         917.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                99.982(4)
_cell_angle_beta                 104.865(4)
_cell_angle_gamma                108.471(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3799(8)
_cell_length_b                   11.3213(12)
_cell_length_c                   16.317(2)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.595
_cell_volume                     1688.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30303
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.8262. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+3.9961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5399
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex1.cif
_cod_data_source_block           4_0m
_cod_original_cell_volume        1688.6(3)
_cod_database_code               1565559
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.541
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.019) H6(0.018) H7(0.023) H9(0.017) H2(0.023) H3(0.019)
 H6A(0.02) H7A(0.021) H10(0.02) H11(0.021) H14(0.022) H15(0.023) H18(0.019)
 H19(0.017) H22(0.023) H23(0.022) H25A(0.187) H25B(0.187) H25C(0.187)
 H26A(0.159) H26B(0.159) H26C(0.159) H27(0.088)
 Fixed X: H4(-0.179825) H6(-0.065166) H7(0.010804) H9(0.595707) H2(0.055613)
 H3(0.051314) H6A(-0.085569) H7A(-0.213958) H10(-0.308485) H11(-0.302921)
 H14(0.244899) H15(0.347414) H18(0.459707) H19(0.62773) H22(0.419629)
 H23(0.551205) H25A(0.633186) H25B(0.779109) H25C(0.636112) H26A(0.588338)
 H26B(0.625582) H26C(0.751701) H27(0.538672)
 Fixed Y: H4(1.296852) H6(0.782468) H7(0.926544) H9(0.575873) H2(1.20607)
 H3(1.271609) H6A(1.549816) H7A(1.591561) H10(1.045147) H11(0.96014)
 H14(1.032875) H15(0.886728) H18(0.767774) H19(0.750856) H22(0.384589)
 H23(0.267656) H25A(0.020129) H25B(-0.002793) H25C(-0.121499) H26A(-0.201885)
 H26B(-0.249735) H26C(-0.151423) H27(-0.02544)
 Fixed Z: H4(-0.0969) H6(-0.035199) H7(0.184334) H9(0.408617) H2(0.494931)
 H3(0.635537) H6A(0.173413) H7A(0.051668) H10(-0.00889) H11(-0.146261)
 H14(0.435509) H15(0.402725) H18(0.570755) H19(0.686275) H22(0.103381)
 H23(0.065961) H25A(0.400355) H25B(0.40537) H25C(0.394647) H26A(0.169416)
 H26B(0.256096) H26C(0.233298) H27(0.177545)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.02198(4) 1.21308(3) 0.23853(2) 0.01241(11) Uani 1 1 d . . . . .
Y2 Y 0.26056(4) 0.54470(3) 0.26018(2) 0.01192(10) Uani 1 1 d . . . . .
O1 O -0.0949(3) 1.4076(3) 0.68041(17) 0.0156(6) Uani 1 1 d . . . . .
O2 O -0.0744(3) 1.2635(3) 0.35704(18) 0.0213(6) Uani 1 1 d . . . . .
O3 O 0.0363(3) 1.3815(3) 0.17271(17) 0.0146(6) Uani 1 1 d . . . . .
O4 O -0.2573(3) 1.4758(3) -0.11201(17) 0.0179(6) Uani 1 1 d . . . . .
O5 O -0.1658(3) 1.0230(3) 0.13968(18) 0.0191(6) Uani 1 1 d . . . . .
O6 O -0.1430(3) 0.8289(3) -0.17450(18) 0.0167(6) Uani 1 1 d . . . . .
O7 O 0.0596(3) 1.0853(3) 0.31920(18) 0.0198(6) Uani 1 1 d . . . . .
O8 O 0.2927(3) 0.7405(3) 0.24517(19) 0.0217(7) Uani 1 1 d . . . . .
O9 O 0.4093(3) 0.6624(3) 0.40394(17) 0.0169(6) Uani 1 1 d . . . . .
O10 O 0.7963(3) 0.6248(3) 0.67527(17) 0.0150(6) Uani 1 1 d . . . . .
O11 O 0.4554(3) 0.5088(3) 0.26316(19) 0.0219(7) Uani 1 1 d . . . . .
O12 O 0.7638(3) 0.2416(3) 0.17697(19) 0.0209(6) Uani 1 1 d . . . . .
N1 N -0.1443(4) 1.4072(3) 0.5366(2) 0.0132(7) Uani 1 1 d . . . . .
H1 H -0.191(6) 1.457(5) 0.540(3) 0.037(15) Uiso 1 1 d . . . . .
N2 N -0.1437(4) 1.3724(3) 0.4525(2) 0.0161(7) Uani 1 1 d . . . . .
N3 N -0.0773(4) 1.3233(3) 0.0254(2) 0.0147(7) Uani 1 1 d . . . . .
N4 N -0.1560(4) 1.3504(3) -0.0446(2) 0.0157(7) Uani 1 1 d . . . . .
H4 H -0.179825 1.296852 -0.096900 0.019 Uiso 1 1 calc R . . . .
N5 N -0.1108(4) 0.8838(3) 0.0528(2) 0.0161(7) Uani 1 1 d . . . . .
N6 N -0.1084(4) 0.8374(3) -0.0299(2) 0.0152(7) Uani 1 1 d . . . . .
H6 H -0.065166 0.782468 -0.035199 0.018 Uiso 1 1 calc R . . . .
N7 N 0.0790(4) 0.9214(3) 0.2269(2) 0.0193(8) Uani 1 1 d . . . . .
H7 H 0.010804 0.926544 0.184334 0.023 Uiso 1 1 calc R . . . .
N8 N 0.1360(4) 0.8335(3) 0.2038(2) 0.0193(7) Uani 1 1 d . . . . .
N9 N 0.5986(4) 0.6070(3) 0.4627(2) 0.0145(7) Uani 1 1 d D . . . .
H9 H 0.595707 0.575873 0.408617 0.017 Uiso 1 1 calc DR . . . .
N10 N 0.6984(4) 0.5929(3) 0.5292(2) 0.0131(7) Uani 1 1 d . . . . .
N11 N 0.6388(4) 0.4447(3) 0.3007(2) 0.0185(7) Uani 1 1 d . . . . .
N12 N 0.7143(4) 0.3754(3) 0.2745(2) 0.0177(7) Uani 1 1 d D . . . .
H12 H 0.780(4) 0.371(4) 0.318(2) 0.019(12) Uiso 1 1 d D . . . .
C1 C -0.0723(4) 1.2982(4) 0.4372(3) 0.0162(8) Uani 1 1 d . . . . .
C2 C 0.0033(5) 1.2585(4) 0.5066(3) 0.0188(9) Uani 1 1 d . . . . .
H2 H 0.055613 1.206070 0.494931 0.023 Uiso 1 1 calc R . . . .
C3 C -0.0003(4) 1.2962(4) 0.5889(3) 0.0162(8) Uani 1 1 d . . . . .
H3 H 0.051314 1.271609 0.635537 0.019 Uiso 1 1 calc R . . . .
C4 C -0.0816(4) 1.3731(4) 0.6061(3) 0.0156(8) Uani 1 1 d . . . . .
C5 C -0.0489(4) 1.3987(4) 0.1039(3) 0.0144(8) Uani 1 1 d . . . . .
C6 C -0.1025(4) 1.5001(4) 0.1157(3) 0.0170(8) Uani 1 1 d . . . . .
H6A H -0.085569 1.549816 0.173413 0.020 Uiso 1 1 calc R . . . .
C7 C -0.1773(5) 1.5249(4) 0.0444(3) 0.0171(8) Uani 1 1 d . . . . .
H7A H -0.213958 1.591561 0.051668 0.021 Uiso 1 1 calc R . . . .
C8 C -0.2014(4) 1.4499(4) -0.0427(3) 0.0155(8) Uani 1 1 d . . . . .
C9 C -0.1757(4) 0.9654(4) 0.0610(3) 0.0152(8) Uani 1 1 d . . . . .
C10 C -0.2541(4) 0.9928(4) -0.0153(3) 0.0167(8) Uani 1 1 d . . . . .
H10 H -0.308485 1.045147 -0.008890 0.020 Uiso 1 1 calc R . . . .
C11 C -0.2501(4) 0.9438(4) -0.0956(3) 0.0178(8) Uani 1 1 d . . . . .
H11 H -0.302921 0.960140 -0.146261 0.021 Uiso 1 1 calc R . . . .
C12 C -0.1647(4) 0.8665(4) -0.1039(2) 0.0138(8) Uani 1 1 d . . . . .
C13 C 0.1148(5) 1.0014(4) 0.3071(3) 0.0175(8) Uani 1 1 d . . . . .
C14 C 0.2184(5) 0.9836(4) 0.3762(3) 0.0186(9) Uani 1 1 d . . . . .
H14 H 0.244899 1.032875 0.435509 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2778(5) 0.8976(4) 0.3572(3) 0.0194(9) Uani 1 1 d . . . . .
H15 H 0.347414 0.886728 0.402725 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2354(5) 0.8216(4) 0.2671(3) 0.0178(9) Uani 1 1 d . . . . .
C17 C 0.5041(4) 0.6632(4) 0.4705(3) 0.0143(8) Uani 1 1 d . . . . .
C18 C 0.5189(4) 0.7222(4) 0.5597(3) 0.0156(8) Uani 1 1 d . . . . .
H18 H 0.459707 0.767774 0.570755 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6171(4) 0.7122(4) 0.6272(3) 0.0144(8) Uani 1 1 d . . . . .
H19 H 0.627730 0.750856 0.686275 0.017 Uiso 1 1 calc R . . . .
C20 C 0.7056(4) 0.6433(4) 0.6100(2) 0.0139(8) Uani 1 1 d . . . . .
C21 C 0.5307(4) 0.4467(4) 0.2389(3) 0.0156(8) Uani 1 1 d . . . . .
C22 C 0.4963(5) 0.3803(4) 0.1478(3) 0.0196(9) Uani 1 1 d . . . . .
H22 H 0.419629 0.384589 0.103381 0.023 Uiso 1 1 calc R . . . .
C23 C 0.5736(5) 0.3120(4) 0.1259(3) 0.0180(8) Uani 1 1 d . . . . .
H23 H 0.551205 0.267656 0.065961 0.022 Uiso 1 1 calc R . . . .
C24 C 0.6890(4) 0.3062(4) 0.1928(3) 0.0166(8) Uani 1 1 d . . . . .
O13 O 0.5213(7) 0.0838(6) 0.2775(4) 0.0974(19) Uani 1 1 d . . . . .
N13 N 0.6332(7) -0.0699(6) 0.2803(4) 0.0698(17) Uani 1 1 d . . . . .
C25 C 0.6739(12) -0.0410(11) 0.3787(7) 0.125(4) Uani 1 1 d . U . . .
H25A H 0.633186 0.020129 0.400355 0.187 Uiso 1 1 calc GR . . . .
H25B H 0.779109 -0.002793 0.405370 0.187 Uiso 1 1 calc GR . . . .
H25C H 0.636112 -0.121499 0.394647 0.187 Uiso 1 1 calc GR . . . .
C26 C 0.6511(11) -0.1765(8) 0.2309(8) 0.106(4) Uani 1 1 d . . . . .
H26A H 0.588338 -0.201885 0.169416 0.159 Uiso 1 1 calc GR . . . .
H26B H 0.625582 -0.249735 0.256096 0.159 Uiso 1 1 calc GR . . . .
H26C H 0.751701 -0.151423 0.233298 0.159 Uiso 1 1 calc GR . . . .
C27 C 0.5625(9) -0.0057(8) 0.2399(6) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.538672 -0.025440 0.177545 0.088 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
O2 Y1 Y2 99.31(8) . 1_565
O2 Y1 O3 114.20(10) . .
O2 Y1 O5 117.50(11) . .
O2 Y1 O6 148.53(11) . 2_575
O2 Y1 O7 78.87(10) . .
O2 Y1 O10 82.52(11) . 2_676
O2 Y1 O12 80.22(11) . 1_465
O3 Y1 Y2 34.82(7) . 1_565
O3 Y1 O6 77.39(9) . 2_575
O3 Y1 O10 69.29(9) . 2_676
O3 Y1 O12 73.36(10) . 1_465
O5 Y1 Y2 141.35(7) . 1_565
O5 Y1 O3 112.39(10) . .
O5 Y1 O6 80.32(10) . 2_575
O5 Y1 O7 83.79(11) . .
O5 Y1 O10 153.67(10) . 2_676
O5 Y1 O12 75.70(10) . 1_465
O6 Y1 Y2 73.21(7) 2_575 1_565
O6 Y1 O10 74.40(10) 2_575 2_676
O7 Y1 Y2 116.38(8) . 1_565
O7 Y1 O3 147.19(10) . .
O7 Y1 O6 77.62(10) . 2_575
O7 Y1 O10 83.73(10) . 2_676
O7 Y1 O12 139.43(11) . 1_465
O10 Y1 Y2 34.47(6) 2_676 1_565
O12 Y1 Y2 101.04(7) 1_465 1_565
O12 Y1 O6 130.93(10) 1_465 2_575
O12 Y1 O10 127.22(10) 1_465 2_676
O1 Y2 Y1 74.75(7) 2_576 1_545
O1 Y2 O3 75.14(9) 2_576 1_545
O1 Y2 O4 126.75(9) 2_576 2_575
O3 Y2 Y1 34.62(6) 1_545 1_545
O3 Y2 O4 74.66(9) 1_545 2_575
O4 Y2 Y1 101.59(7) 2_575 1_545
O8 Y2 Y1 144.83(8) . 1_545
O8 Y2 O1 78.82(10) . 2_576
O8 Y2 O3 115.72(11) . 1_545
O8 Y2 O4 76.31(10) . 2_575
O8 Y2 O9 81.91(10) . .
O8 Y2 O10 156.36(10) . 2_666
O9 Y2 Y1 114.88(7) . 1_545
O9 Y2 O1 79.32(10) . 2_576
O9 Y2 O3 144.81(10) . 1_545
O9 Y2 O4 140.53(10) . 2_575
O9 Y2 O10 82.97(9) . 2_666
O10 Y2 Y1 34.77(7) 2_666 1_545
O10 Y2 O1 80.59(9) 2_666 2_576
O10 Y2 O3 69.39(9) 2_666 1_545
O10 Y2 O4 126.04(9) 2_666 2_575
O11 Y2 Y1 104.97(8) . 1_545
O11 Y2 O1 155.85(10) . 2_576
O11 Y2 O3 118.72(11) . 1_545
O11 Y2 O4 77.30(10) . 2_575
O11 Y2 O8 108.61(12) . .
O11 Y2 O9 79.10(10) . .
O11 Y2 O10 86.13(10) . 2_666
C4 O1 Y2 139.7(3) . 2_576
C1 O2 Y1 165.6(3) . .
Y1 O3 Y2 110.55(10) . 1_565
C5 O3 Y1 127.3(2) . .
C5 O3 Y2 121.4(2) . 1_565
C8 O4 Y2 141.8(2) . 2_575
C9 O5 Y1 135.1(3) . .
C12 O6 Y1 146.1(3) . 2_575
C13 O7 Y1 136.4(3) . .
C16 O8 Y2 132.1(3) . .
C17 O9 Y2 144.2(2) . .
Y2 O10 Y1 110.76(11) 2_666 2_676
C20 O10 Y1 122.2(2) . 2_676
C20 O10 Y2 125.7(2) . 2_666
C21 O11 Y2 156.1(3) . .
C24 O12 Y1 142.7(3) . 1_645
N2 N1 H1 110(4) . .
C4 N1 H1 123(4) . .
C4 N1 N2 127.2(3) . .
C1 N2 N1 117.1(3) . .
C5 N3 N4 116.3(3) . .
N3 N4 H4 116.3 . .
C8 N4 N3 127.4(3) . .
C8 N4 H4 116.3 . .
C9 N5 N6 116.6(3) . .
N5 N6 H6 116.4 . .
C12 N6 N5 127.3(3) . .
C12 N6 H6 116.4 . .
N8 N7 H7 116.3 . .
C13 N7 H7 116.3 . .
C13 N7 N8 127.4(3) . .
C16 N8 N7 117.2(3) . .
N10 N9 H9 116.4 . .
C17 N9 H9 116.4 . .
C17 N9 N10 127.2(3) . .
C20 N10 N9 116.2(3) . .
C21 N11 N12 116.9(3) . .
N11 N12 H12 114(3) . .
C24 N12 N11 127.4(3) . .
C24 N12 H12 118(3) . .
O2 C1 N2 116.7(4) . .
O2 C1 C2 122.2(4) . .
N2 C1 C2 121.1(4) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.5(4) . .
C3 C2 H2 120.3 . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(4) . .
C4 C3 H3 119.9 . .
O1 C4 N1 121.3(3) . .
O1 C4 C3 123.9(4) . .
N1 C4 C3 114.8(3) . .
O3 C5 C6 120.3(3) . .
N3 C5 O3 117.8(3) . .
N3 C5 C6 121.8(4) . .
C5 C6 H6A 120.2 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6A 120.2 . .
C6 C7 H7A 120.1 . .
C6 C7 C8 119.7(4) . .
C8 C7 H7A 120.1 . .
O4 C8 N4 122.1(3) . .
O4 C8 C7 123.2(3) . .
N4 C8 C7 114.6(3) . .
O5 C9 N5 118.4(4) . .
O5 C9 C10 120.5(3) . .
N5 C9 C10 121.1(3) . .
C9 C10 H10 120.0 . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.3 . .
C10 C11 C12 119.3(4) . .
C12 C11 H11 120.3 . .
O6 C12 N6 121.8(3) . .
O6 C12 C11 123.2(4) . .
N6 C12 C11 115.0(3) . .
O7 C13 N7 121.4(4) . .
O7 C13 C14 123.8(4) . .
N7 C13 C14 114.8(3) . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.1(4) . .
C15 C14 H14 119.9 . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.7(4) . .
C16 C15 H15 120.2 . .
O8 C16 N8 117.5(4) . .
O8 C16 C15 121.9(4) . .
N8 C16 C15 120.6(4) . .
O9 C17 N9 121.8(3) . .
O9 C17 C18 123.1(3) . .
N9 C17 C18 115.1(3) . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.4(3) . .
C19 C18 H18 120.3 . .
C18 C19 H19 120.0 . .
C18 C19 C20 120.0(4) . .
C20 C19 H19 120.0 . .
O10 C20 C19 121.0(3) . .
N10 C20 O10 117.1(3) . .
N10 C20 C19 121.9(3) . .
O11 C21 N11 117.5(4) . .
O11 C21 C22 121.6(4) . .
N11 C21 C22 120.9(3) . .
C21 C22 H22 120.2 . .
C23 C22 C21 119.6(4) . .
C23 C22 H22 120.2 . .
C22 C23 H23 120.0 . .
C22 C23 C24 120.0(4) . .
C24 C23 H23 120.0 . .
O12 C24 N12 121.7(4) . .
O12 C24 C23 123.2(4) . .
N12 C24 C23 115.1(3) . .
C26 N13 C25 120.2(9) . .
C27 N13 C25 118.4(8) . .
C27 N13 C26 120.8(8) . .
N13 C25 H25A 109.5 . .
N13 C25 H25B 109.5 . .
N13 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N13 C26 H26A 109.5 . .
N13 C26 H26B 109.5 . .
N13 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O13 C27 H27 116.5 . .
N13 C27 O13 126.9(8) . .
N13 C27 H27 116.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Y2 3.8540(6) 1_565
Y1 O2 2.172(3) .
Y1 O3 2.339(3) .
Y1 O5 2.233(3) .
Y1 O6 2.347(3) 2_575
Y1 O7 2.326(3) .
Y1 O10 2.350(3) 2_676
Y1 O12 2.340(3) 1_465
Y2 O1 2.335(3) 2_576
Y2 O3 2.350(3) 1_545
Y2 O4 2.379(3) 2_575
Y2 O8 2.201(3) .
Y2 O9 2.327(3) .
Y2 O10 2.333(3) 2_666
Y2 O11 2.176(3) .
O1 C4 1.264(4) .
O2 C1 1.292(5) .
O3 C5 1.325(5) .
O4 C8 1.260(5) .
O5 C9 1.297(5) .
O6 C12 1.259(4) .
O7 C13 1.267(5) .
O8 C16 1.291(5) .
O9 C17 1.261(5) .
O10 C20 1.324(5) .
O11 C21 1.292(5) .
O12 C24 1.266(5) .
N1 H1 0.86(5) .
N1 N2 1.363(4) .
N1 C4 1.339(5) .
N2 C1 1.317(5) .
N3 N4 1.367(4) .
N3 C5 1.313(5) .
N4 H4 0.8800 .
N4 C8 1.351(5) .
N5 N6 1.371(4) .
N5 C9 1.313(5) .
N6 H6 0.8800 .
N6 C12 1.343(5) .
N7 H7 0.8800 .
N7 N8 1.357(5) .
N7 C13 1.341(5) .
N8 C16 1.319(5) .
N9 H9 0.8800 .
N9 N10 1.366(4) .
N9 C17 1.347(5) .
N10 C20 1.315(5) .
N11 N12 1.362(5) .
N11 C21 1.311(5) .
N12 H12 0.867(19) .
N12 C24 1.337(5) .
C1 C2 1.429(6) .
C2 H2 0.9500 .
C2 C3 1.350(5) .
C3 H3 0.9500 .
C3 C4 1.432(5) .
C5 C6 1.431(5) .
C6 H6A 0.9500 .
C6 C7 1.350(6) .
C7 H7A 0.9500 .
C7 C8 1.437(5) .
C9 C10 1.442(6) .
C10 H10 0.9500 .
C10 C11 1.348(5) .
C11 H11 0.9500 .
C11 C12 1.443(5) .
C13 C14 1.436(6) .
C14 H14 0.9500 .
C14 C15 1.341(6) .
C15 H15 0.9500 .
C15 C16 1.443(5) .
C17 C18 1.439(5) .
C18 H18 0.9500 .
C18 C19 1.344(5) .
C19 H19 0.9500 .
C19 C20 1.428(5) .
C21 C22 1.440(5) .
C22 H22 0.9500 .
C22 C23 1.346(6) .
C23 H23 0.9500 .
C23 C24 1.426(6) .
O13 C27 1.334(9) .
N13 C25 1.499(11) .
N13 C26 1.422(10) .
N13 C27 1.326(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27 0.9500 .
