#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705622.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_7705622
loop_
_publ_author_name
'Gao, Xu-Sheng'
'Ding, Mei-Juan'
'Zhang, Jin'
'Zhao, Li-Duo'
'Ren, Xiao-Ming'
_publ_section_title
;
 Phase selectivity and tunable photophysical nature of rare earth
 metal-organic frameworks of Eu x
 Y₁₋ₓ-PTC (H₃PTC = 2,4,6-pyridine
 tricarboxylic acid; x = 0-1).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14985
_journal_page_last               14994
_journal_paper_doi               10.1039/d0dt03150j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C16 H16 Eu0.39 N2 O18 Y1.61'
_chemical_formula_weight         726.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.165(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3456(16)
_cell_length_b                   6.8867(6)
_cell_length_c                   18.3909(16)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.39
_cell_volume                     2151.8(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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21265
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.987
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1429
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+0.1548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4351
_reflns_number_total             4950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705622
_shelx_shelxl_version_number     2016/6
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.37353(2) 0.72306(2) 0.87704(2) 0.00913(6) Uani 0.732(2) 1 d . . P . .
Eu1 Eu 0.37353(2) 0.72306(2) 0.87704(2) 0.00913(6) Uani 0.268(2) 1 d . . P . .
Y2 Y 0.37538(2) 0.75284(2) 0.39600(2) 0.00976(7) Uani 0.878(2) 1 d . . P . .
Eu2 Eu 0.37538(2) 0.75284(2) 0.39600(2) 0.00976(7) Uani 0.122(2) 1 d . . P . .
C1 C 0.30308(12) 0.9658(3) 0.71031(12) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.38340(12) 0.9126(3) 0.71118(12) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.40674(12) 0.9345(3) 0.64843(12) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.48195(12) 0.8725(3) 0.65728(12) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.50806(12) 0.8738(3) 0.58863(12) 0.0142(5) Uani 1 1 d . . . . .
C6 C 0.53251(13) 0.8027(3) 0.72977(12) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.50400(12) 0.7842(3) 0.78899(13) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.55056(13) 0.7049(3) 0.86972(13) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.24705(12) 0.4221(3) 0.27083(12) 0.0161(5) Uani 1 1 d . . . . .
C10 C 0.18042(12) 0.3554(3) 0.29510(12) 0.0139(4) Uani 1 1 d . . . . .
C11 C 0.18278(13) 0.3638(3) 0.37113(13) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.11646(12) 0.3052(3) 0.38487(12) 0.0150(5) Uani 1 1 d . . . . .
C13 C 0.11627(13) 0.3054(3) 0.46649(13) 0.0158(5) Uani 1 1 d . . . . .
C14 C 0.05104(14) 0.2377(3) 0.32220(13) 0.0154(5) Uani 1 1 d . . . . .
C15 C 0.05512(13) 0.2258(3) 0.24891(13) 0.0139(5) Uani 1 1 d . . . . .
C16 C -0.00943(12) 0.1456(3) 0.17604(12) 0.0145(5) Uani 1 1 d . . . . .
O1 O 0.28620(9) 0.8909(2) 0.76535(9) 0.0226(4) Uani 1 1 d . . . . .
O2 O 0.25903(8) 1.0745(2) 0.65813(8) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.50955(8) 0.6684(2) 0.91140(9) 0.0199(4) Uani 1 1 d . . . . .
O4 O 0.62198(8) 0.6806(3) 0.89089(9) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.45961(9) 0.8154(2) 0.52491(9) 0.0227(4) Uani 1 1 d . . . . .
O6 O 0.57798(8) 0.9271(2) 0.60187(8) 0.0183(3) Uani 1 1 d . . . . .
O7 O 0.30665(8) 0.4923(2) 0.32330(8) 0.0223(4) Uani 1 1 d . . . . .
O8 O 0.23692(9) 0.4009(2) 0.20020(8) 0.0237(4) Uani 1 1 d . . . . .
O9 O 0.18102(9) 0.3156(2) 0.52436(9) 0.0215(4) Uani 1 1 d . . . . .
O10 O 0.05252(9) 0.2845(2) 0.47592(9) 0.0228(4) Uani 1 1 d . . . . .
O11 O -0.07157(8) 0.0853(2) 0.17971(9) 0.0211(4) Uani 1 1 d . . . . .
O12 O 0.00638(8) 0.1463(2) 0.11432(8) 0.0206(4) Uani 1 1 d . . . . .
O13 O 0.36678(11) 0.4576(2) 0.78989(10) 0.0237(4) Uani 1 1 d . . . . .
O14 O 0.37885(12) 0.4289(2) 0.94974(10) 0.0247(4) Uani 1 1 d . . . . .
O15 O 0.40701(12) 1.0592(2) 0.89823(11) 0.0284(4) Uani 1 1 d . . . . .
O16 O 0.28369(11) 0.8111(3) 0.45273(11) 0.0277(4) Uani 1 1 d . . . . .
O17 O 0.39568(10) 0.4592(2) 0.47181(11) 0.0253(4) Uani 1 1 d . . . . .
O18 O 0.28736(13) 0.6105(3) 0.57924(12) 0.0381(5) Uani 1 1 d . . . . .
N1 N 0.42992(10) 0.8328(2) 0.77870(10) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.11844(10) 0.2857(2) 0.23576(10) 0.0137(4) Uani 1 1 d . . . . .
H3 H 0.3698(12) 0.987(3) 0.5975(12) 0.012(5) Uiso 1 1 d . . . . .
H6 H 0.5872(12) 0.758(3) 0.7388(12) 0.008(5) Uiso 1 1 d . . . . .
H11 H 0.2289(12) 0.409(3) 0.4131(12) 0.013(5) Uiso 1 1 d . . . . .
H13A H 0.3148(17) 0.427(4) 0.7633(15) 0.036(8) Uiso 1 1 d . . . . .
H13B H 0.386(2) 0.451(5) 0.758(2) 0.084(14) Uiso 1 1 d . . . . .
H14 H 0.0067(15) 0.197(4) 0.3317(15) 0.038(8) Uiso 1 1 d . . . . .
H14A H 0.3391(19) 0.416(5) 0.9546(19) 0.060(12) Uiso 1 1 d . . . . .
H14B H 0.422(2) 0.406(5) 1.000(2) 0.103(14) Uiso 1 1 d . . . . .
H15A H 0.457(2) 1.102(5) 0.927(2) 0.088(13) Uiso 1 1 d . . . . .
H15B H 0.383(2) 1.157(6) 0.885(2) 0.089(14) Uiso 1 1 d . . . . .
H16A H 0.287(2) 0.760(5) 0.495(2) 0.094(15) Uiso 1 1 d . . . . .
H16B H 0.234(2) 0.835(5) 0.421(2) 0.081(12) Uiso 1 1 d . . . . .
H17A H 0.4342(16) 0.439(4) 0.5211(18) 0.049(9) Uiso 1 1 d . . . . .
H17B H 0.3890(17) 0.357(4) 0.4481(18) 0.053(10) Uiso 1 1 d . . . . .
H18A H 0.2560(19) 0.510(5) 0.5614(19) 0.071(11) Uiso 1 1 d . . . . .
H18B H 0.334(3) 0.549(6) 0.604(2) 0.119(17) Uiso 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'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
O3 Y1 O1 127.51(5) . . ?
O3 Y1 O15 85.99(6) . . ?
O1 Y1 O15 73.58(6) . . ?
O3 Y1 O13 80.84(6) . . ?
O1 Y1 O13 86.86(6) . . ?
O15 Y1 O13 142.30(6) . . ?
O3 Y1 O14 84.27(6) . . ?
O1 Y1 O14 139.67(6) . . ?
O15 Y1 O14 140.38(6) . . ?
O13 Y1 O14 73.24(6) . . ?
O3 Y1 O9 121.74(5) . 2_556 ?
O1 Y1 O9 100.48(5) . 2_556 ?
O15 Y1 O9 77.28(6) . 2_556 ?
O13 Y1 O9 139.02(6) . 2_556 ?
O14 Y1 O9 75.62(6) . 2_556 ?
O3 Y1 O2 146.55(5) . 2_546 ?
O1 Y1 O2 72.61(5) . 2_546 ?
O15 Y1 O2 127.35(6) . 2_546 ?
O13 Y1 O2 73.41(6) . 2_546 ?
O14 Y1 O2 68.25(6) . 2_546 ?
O9 Y1 O2 70.67(5) 2_556 2_546 ?
O3 Y1 N1 63.93(5) . . ?
O1 Y1 N1 63.77(5) . . ?
O15 Y1 N1 71.09(6) . . ?
O13 Y1 N1 71.37(6) . . ?
O14 Y1 N1 135.27(6) . . ?
O9 Y1 N1 147.50(6) 2_556 . ?
O2 Y1 N1 124.30(5) 2_546 . ?
O3 Y1 O10 70.04(5) . 2_556 ?
O1 Y1 O10 138.45(5) . 2_556 ?
O15 Y1 O10 70.52(6) . 2_556 ?
O13 Y1 O10 134.68(5) . 2_556 ?
O14 Y1 O10 70.04(6) . 2_556 ?
O9 Y1 O10 51.72(5) 2_556 2_556 ?
O2 Y1 O10 114.75(5) 2_546 2_556 ?
N1 Y1 O10 120.78(5) . 2_556 ?
O3 Y1 C13 95.77(6) . 2_556 ?
O1 Y1 C13 122.60(6) . 2_556 ?
O15 Y1 C13 74.30(6) . 2_556 ?
O13 Y1 C13 141.88(6) . 2_556 ?
O14 Y1 C13 68.64(6) . 2_556 ?
O9 Y1 C13 25.99(5) 2_556 2_556 ?
O2 Y1 C13 91.68(5) 2_546 2_556 ?
N1 Y1 C13 140.64(6) . 2_556 ?
O10 Y1 C13 25.91(5) 2_556 2_556 ?
O7 Y2 O16 93.69(6) . . ?
O7 Y2 O5 137.81(5) . . ?
O16 Y2 O5 79.97(6) . . ?
O7 Y2 O6 148.37(5) . 3_676 ?
O16 Y2 O6 98.67(6) . 3_676 ?
O5 Y2 O6 73.34(5) . 3_676 ?
O7 Y2 O12 91.69(5) . 2 ?
O16 Y2 O12 158.56(6) . 2 ?
O5 Y2 O12 82.12(5) . 2 ?
O6 Y2 O12 87.32(5) 3_676 2 ?
O7 Y2 O8 76.80(5) . 2 ?
O16 Y2 O8 71.92(6) . 2 ?
O5 Y2 O8 137.14(5) . 2 ?
O6 Y2 O8 79.57(5) 3_676 2 ?
O12 Y2 O8 129.52(5) 2 2 ?
O7 Y2 O17 67.25(6) . . ?
O16 Y2 O17 82.23(6) . . ?
O5 Y2 O17 70.57(6) . . ?
O6 Y2 O17 143.16(6) 3_676 . ?
O12 Y2 O17 80.76(6) 2 . ?
O8 Y2 O17 133.84(6) 2 . ?
O7 Y2 N2 73.80(5) . 2 ?
O16 Y2 N2 136.95(6) . 2 ?
O5 Y2 N2 136.10(6) . 2 ?
O6 Y2 N2 77.34(5) 3_676 2 ?
O12 Y2 N2 64.41(5) 2 2 ?
O8 Y2 N2 65.17(5) 2 2 ?
O17 Y2 N2 126.13(6) . 2 ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 120.02(19) . . ?
O1 C1 C2 114.91(18) . . ?
N1 C2 C3 122.14(19) . . ?
N1 C2 C1 112.89(18) . . ?
C3 C2 C1 124.90(18) . . ?
C2 C3 C4 118.29(19) . . ?
C2 C3 H3 120.7(12) . . ?
C4 C3 H3 120.9(12) . . ?
C6 C4 C3 119.37(19) . . ?
C6 C4 C5 119.75(18) . . ?
C3 C4 C5 120.85(19) . . ?
O5 C5 O6 126.0(2) . . ?
O5 C5 C4 116.60(18) . . ?
O6 C5 C4 117.30(18) . . ?
C7 C6 C4 118.28(19) . . ?
C7 C6 H6 119.7(12) . . ?
C4 C6 H6 122.0(12) . . ?
N1 C7 C6 122.1(2) . . ?
N1 C7 C8 113.35(18) . . ?
C6 C7 C8 124.58(19) . . ?
O4 C8 O3 125.3(2) . . ?
O4 C8 C7 120.1(2) . . ?
O3 C8 C7 114.60(18) . . ?
O8 C9 O7 126.2(2) . . ?
O8 C9 C10 116.66(18) . . ?
O7 C9 C10 117.10(18) . . ?
N2 C10 C11 122.3(2) . . ?
N2 C10 C9 113.57(18) . . ?
C11 C10 C9 124.14(19) . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 H11 120.6(13) . . ?
C12 C11 H11 121.0(13) . . ?
C11 C12 C14 119.0(2) . . ?
C11 C12 C13 120.83(19) . . ?
C14 C12 C13 120.06(19) . . ?
O10 C13 O9 121.3(2) . . ?
O10 C13 C12 119.48(19) . . ?
O9 C13 C12 119.08(19) . . ?
O10 C13 Y1 63.24(11) . 2_546 ?
O9 C13 Y1 58.74(11) . 2_546 ?
C12 C13 Y1 167.98(15) . 2_546 ?
C15 C14 C12 118.7(2) . . ?
C15 C14 H14 122.3(16) . . ?
C12 C14 H14 118.9(16) . . ?
N2 C15 C14 121.9(2) . . ?
N2 C15 C16 113.19(19) . . ?
C14 C15 C16 124.9(2) . . ?
O11 C16 O12 125.02(19) . . ?
O11 C16 C15 120.06(19) . . ?
O12 C16 C15 114.92(18) . . ?
C1 O1 Y1 126.69(13) . . ?
C1 O2 Y1 137.24(14) . 2_556 ?
C8 O3 Y1 127.33(13) . . ?
C5 O5 Y2 169.99(15) . . ?
C5 O6 Y2 127.52(12) . 3_676 ?
C9 O7 Y2 151.08(14) . . ?
C9 O8 Y2 124.79(14) . 2_545 ?
C13 O9 Y1 95.26(13) . 2_546 ?
C13 O10 Y1 90.85(13) . 2_546 ?
C16 O12 Y2 126.68(13) . 2_545 ?
Y1 O13 H13A 108.0(16) . . ?
Y1 O13 H13B 128(3) . . ?
H13A O13 H13B 105(3) . . ?
Y1 O14 H14A 109(2) . . ?
Y1 O14 H14B 121(2) . . ?
H14A O14 H14B 110(3) . . ?
Y1 O15 H15A 123(2) . . ?
Y1 O15 H15B 134(3) . . ?
H15A O15 H15B 103(3) . . ?
Y2 O16 H16A 122(3) . . ?
Y2 O16 H16B 119(2) . . ?
H16A O16 H16B 113(3) . . ?
Y2 O17 H17A 126.1(17) . . ?
Y2 O17 H17B 117(2) . . ?
H17A O17 H17B 107(3) . . ?
H18A O18 H18B 101(3) . . ?
C2 N1 C7 119.55(18) . . ?
C2 N1 Y1 120.13(13) . . ?
C7 N1 Y1 119.55(13) . . ?
C10 N2 C15 119.58(19) . . ?
C10 N2 Y2 119.58(13) . 2_545 ?
C15 N2 Y2 120.77(14) . 2_545 ?
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 O3 2.3616(15) . ?
Y1 O1 2.3747(15) . ?
Y1 O15 2.3890(17) . ?
Y1 O13 2.4032(17) . ?
Y1 O14 2.4089(17) . ?
Y1 O9 2.4629(15) 2_556 ?
Y1 O2 2.4886(14) 2_546 ?
Y1 N1 2.5146(17) . ?
Y1 O10 2.5620(16) 2_556 ?
Y1 C13 2.869(2) 2_556 ?
Y2 O7 2.3074(14) . ?
Y2 O16 2.3245(17) . ?
Y2 O5 2.3301(15) . ?
Y2 O6 2.3591(14) 3_676 ?
Y2 O12 2.3643(15) 2 ?
Y2 O8 2.3798(15) 2 ?
Y2 O17 2.4041(16) . ?
Y2 N2 2.4786(18) 2 ?
C1 O2 1.244(2) . ?
C1 O1 1.274(3) . ?
C1 C2 1.513(3) . ?
C2 N1 1.331(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.99(2) . ?
C4 C6 1.391(3) . ?
C4 C5 1.510(3) . ?
C5 O5 1.240(2) . ?
C5 O6 1.267(2) . ?
C6 C7 1.381(3) . ?
C6 H6 1.00(2) . ?
C7 N1 1.342(3) . ?
C7 C8 1.508(3) . ?
C8 O4 1.229(2) . ?
C8 O3 1.285(3) . ?
C9 O8 1.249(2) . ?
C9 O7 1.251(2) . ?
C9 C10 1.522(3) . ?
C10 N2 1.333(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.96(2) . ?
C12 C14 1.393(3) . ?
C12 C13 1.502(3) . ?
C13 O10 1.254(3) . ?
C13 O9 1.263(2) . ?
C14 C15 1.380(3) . ?
C14 H14 0.94(3) . ?
C15 N2 1.338(3) . ?
C15 C16 1.519(3) . ?
C16 O11 1.239(2) . ?
C16 O12 1.273(2) . ?
O13 H13A 0.92(3) . ?
O13 H13B 0.78(4) . ?
O14 H14A 0.77(3) . ?
O14 H14B 0.98(4) . ?
O15 H15A 0.91(4) . ?
O15 H15B 0.80(4) . ?
O16 H16A 0.84(4) . ?
O16 H16B 0.89(4) . ?
O17 H17A 0.93(3) . ?
O17 H17B 0.81(3) . ?
O18 H18A 0.88(3) . ?
O18 H18B 0.91(4) . ?
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
O2 C1 C2 N1 166.04(18) . . . . ?
O1 C1 C2 N1 -14.3(3) . . . . ?
O2 C1 C2 C3 -16.7(3) . . . . ?
O1 C1 C2 C3 162.9(2) . . . . ?
N1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 -177.81(18) . . . . ?
C2 C3 C4 C6 -4.0(3) . . . . ?
C2 C3 C4 C5 173.87(18) . . . . ?
C6 C4 C5 O5 135.3(2) . . . . ?
C3 C4 C5 O5 -42.5(3) . . . . ?
C6 C4 C5 O6 -42.1(3) . . . . ?
C3 C4 C5 O6 140.01(19) . . . . ?
C3 C4 C6 C7 4.7(3) . . . . ?
C5 C4 C6 C7 -173.23(18) . . . . ?
C4 C6 C7 N1 -0.6(3) . . . . ?
C4 C6 C7 C8 177.94(19) . . . . ?
N1 C7 C8 O4 -169.68(19) . . . . ?
C6 C7 C8 O4 11.7(3) . . . . ?
N1 C7 C8 O3 10.1(3) . . . . ?
C6 C7 C8 O3 -168.5(2) . . . . ?
O8 C9 C10 N2 -1.3(3) . . . . ?
O7 C9 C10 N2 178.80(18) . . . . ?
O8 C9 C10 C11 178.3(2) . . . . ?
O7 C9 C10 C11 -1.5(3) . . . . ?
N2 C10 C11 C12 -2.9(3) . . . . ?
C9 C10 C11 C12 177.46(19) . . . . ?
C10 C11 C12 C14 1.0(3) . . . . ?
C10 C11 C12 C13 178.17(19) . . . . ?
C11 C12 C13 O10 167.82(19) . . . . ?
C14 C12 C13 O10 -15.0(3) . . . . ?
C11 C12 C13 O9 -16.1(3) . . . . ?
C14 C12 C13 O9 161.00(19) . . . . ?
C11 C12 C13 Y1 -92.3(7) . . . 2_546 ?
C14 C12 C13 Y1 84.8(8) . . . 2_546 ?
C11 C12 C14 C15 1.9(3) . . . . ?
C13 C12 C14 C15 -175.25(19) . . . . ?
C12 C14 C15 N2 -3.3(3) . . . . ?
C12 C14 C15 C16 176.64(19) . . . . ?
N2 C15 C16 O11 -179.78(18) . . . . ?
C14 C15 C16 O11 0.3(3) . . . . ?
N2 C15 C16 O12 0.4(3) . . . . ?
C14 C15 C16 O12 -179.52(19) . . . . ?
O2 C1 O1 Y1 -170.01(15) . . . . ?
C2 C1 O1 Y1 10.3(3) . . . . ?
O1 C1 O2 Y1 2.0(3) . . . 2_556 ?
C2 C1 O2 Y1 -178.34(13) . . . 2_556 ?
O4 C8 O3 Y1 177.27(16) . . . . ?
C7 C8 O3 Y1 -2.5(3) . . . . ?
O6 C5 O5 Y2 -47.2(10) . . . . ?
C4 C5 O5 Y2 135.6(8) . . . . ?
O5 C5 O6 Y2 97.7(2) . . . 3_676 ?
C4 C5 O6 Y2 -85.1(2) . . . 3_676 ?
O8 C9 O7 Y2 91.5(3) . . . . ?
C10 C9 O7 Y2 -88.6(3) . . . . ?
O7 C9 O8 Y2 177.04(15) . . . 2_545 ?
C10 C9 O8 Y2 -2.8(3) . . . 2_545 ?
O10 C13 O9 Y1 9.6(2) . . . 2_546 ?
C12 C13 O9 Y1 -166.32(16) . . . 2_546 ?
O9 C13 O10 Y1 -9.2(2) . . . 2_546 ?
C12 C13 O10 Y1 166.72(17) . . . 2_546 ?
O11 C16 O12 Y2 -178.62(14) . . . 2_545 ?
C15 C16 O12 Y2 1.2(3) . . . 2_545 ?
C3 C2 N1 C7 5.0(3) . . . . ?
C1 C2 N1 C7 -177.73(17) . . . . ?
C3 C2 N1 Y1 -164.93(15) . . . . ?
C1 C2 N1 Y1 12.4(2) . . . . ?
C6 C7 N1 C2 -4.2(3) . . . . ?
C8 C7 N1 C2 177.08(17) . . . . ?
C6 C7 N1 Y1 165.70(15) . . . . ?
C8 C7 N1 Y1 -13.0(2) . . . . ?
C11 C10 N2 C15 1.7(3) . . . . ?
C9 C10 N2 C15 -178.64(17) . . . . ?
C11 C10 N2 Y2 -175.13(16) . . . 2_545 ?
C9 C10 N2 Y2 4.5(2) . . . 2_545 ?
C14 C15 N2 C10 1.5(3) . . . . ?
C16 C15 N2 C10 -178.45(17) . . . . ?
C14 C15 N2 Y2 178.26(15) . . . 2_545 ?
C16 C15 N2 Y2 -1.7(2) . . . 2_545 ?
