#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705626.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_7705626
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 Eu0.98 N2 O18 Y1.02'
_chemical_formula_weight         763.93
_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                 112.1571(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3578(7)
_cell_length_b                   6.9013(3)
_cell_length_c                   18.4646(8)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.38
_cell_volume                     2166.58(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22849
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       block
_exptl_crystal_F_000             1486
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0208
_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)+(0.0173P)²+1.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4544
_reflns_number_total             4984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705626
_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 0.37349(2) 0.72307(2) 0.87740(2) 0.00879(5) Uani 0.405(3) 1 d . . P . .
Eu1 Eu 0.37349(2) 0.72307(2) 0.87740(2) 0.00879(5) Uani 0.595(3) 1 d . . P . .
Y2 Y 0.37525(2) 0.75220(2) 0.39630(2) 0.00959(6) Uani 0.615(3) 1 d . . P . .
Eu2 Eu 0.37525(2) 0.75220(2) 0.39630(2) 0.00959(6) Uani 0.385(3) 1 d . . P . .
C1 C 0.30318(12) 0.9653(3) 0.71009(13) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.38364(12) 0.9121(3) 0.71101(13) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.40709(13) 0.9334(3) 0.64846(13) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.48199(12) 0.8720(3) 0.65730(12) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.50802(12) 0.8730(3) 0.58889(13) 0.0133(4) Uani 1 1 d . . . . .
C6 C 0.53267(13) 0.8026(3) 0.72957(13) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.50402(12) 0.7843(3) 0.78873(13) 0.0137(4) Uani 1 1 d . . . . .
C8 C 0.55070(12) 0.7057(3) 0.86919(13) 0.0149(4) Uani 1 1 d . . . . .
C9 C 0.24692(13) 0.4204(3) 0.27090(13) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.18064(12) 0.3542(3) 0.29508(12) 0.0141(4) Uani 1 1 d . . . . .
C11 C 0.18251(13) 0.3628(3) 0.37058(13) 0.0171(5) Uani 1 1 d . . . . .
C12 C 0.11646(13) 0.3042(3) 0.38453(13) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.11618(13) 0.3045(3) 0.46610(13) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.05124(14) 0.2373(3) 0.32218(14) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.05523(13) 0.2254(3) 0.24884(13) 0.0137(5) Uani 1 1 d . . . . .
C16 C -0.00951(12) 0.1455(3) 0.17633(13) 0.0143(4) Uani 1 1 d . . . . .
O1 O 0.28628(9) 0.8908(2) 0.76478(9) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.25968(9) 1.0742(2) 0.65804(9) 0.0203(4) Uani 1 1 d . . . . .
O3 O 0.51019(9) 0.6698(2) 0.91113(9) 0.0199(4) Uani 1 1 d . . . . .
O4 O 0.62182(9) 0.6818(3) 0.88961(10) 0.0286(4) Uani 1 1 d . . . . .
O5 O 0.45977(9) 0.8158(2) 0.52539(9) 0.0225(4) Uani 1 1 d . . . . .
O6 O 0.57792(9) 0.9260(2) 0.60219(9) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.30657(9) 0.4897(2) 0.32342(9) 0.0223(4) Uani 1 1 d . . . . .
O8 O 0.23727(9) 0.3998(3) 0.20058(9) 0.0235(4) Uani 1 1 d . . . . .
O9 O 0.18098(9) 0.3165(2) 0.52332(9) 0.0214(4) Uani 1 1 d . . . . .
O10 O 0.05278(10) 0.2838(2) 0.47567(10) 0.0226(4) Uani 1 1 d . . . . .
O11 O -0.07151(9) 0.0859(2) 0.18031(9) 0.0216(4) Uani 1 1 d . . . . .
O12 O 0.00630(9) 0.1460(2) 0.11498(9) 0.0204(4) Uani 1 1 d . . . . .
O13 O 0.36668(10) 0.4554(3) 0.79024(10) 0.0230(4) Uani 1 1 d . . . . .
O14 O 0.37795(12) 0.4275(3) 0.95061(10) 0.0244(4) Uani 1 1 d . . . . .
O15 O 0.40737(12) 1.0608(3) 0.89799(12) 0.0284(4) Uani 1 1 d . . . . .
O16 O 0.28309(11) 0.8110(3) 0.45321(12) 0.0285(4) Uani 1 1 d . . . . .
O17 O 0.39590(11) 0.4569(3) 0.47211(11) 0.0257(4) Uani 1 1 d . . . . .
O18 O 0.28764(14) 0.6099(3) 0.57979(13) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.42996(10) 0.8325(3) 0.77844(11) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.11860(10) 0.2847(3) 0.23585(11) 0.0139(4) Uani 1 1 d . . . . .
H14 H 0.0056(15) 0.201(4) 0.3299(15) 0.021(7) Uiso 1 1 d . . . . .
H6 H 0.5882(14) 0.761(3) 0.7391(15) 0.016(6) Uiso 1 1 d . . . . .
H3 H 0.3712(14) 0.989(4) 0.5987(15) 0.023(7) Uiso 1 1 d . . . . .
H11 H 0.2286(14) 0.403(3) 0.4132(15) 0.018(6) Uiso 1 1 d . . . . .
H17A H 0.432(2) 0.444(5) 0.523(2) 0.075(12) Uiso 1 1 d . . . . .
H14A H 0.421(3) 0.393(6) 0.999(3) 0.103(15) Uiso 1 1 d . . . . .
H16A H 0.285(3) 0.744(6) 0.496(3) 0.093(16) Uiso 1 1 d . . . . .
H18A H 0.256(2) 0.507(5) 0.561(2) 0.057(11) Uiso 1 1 d . . . . .
H13A H 0.316(2) 0.416(5) 0.7641(19) 0.051(10) Uiso 1 1 d . . . . .
H13B H 0.388(2) 0.451(5) 0.757(2) 0.057(11) Uiso 1 1 d . . . . .
H15A H 0.457(3) 1.104(6) 0.927(3) 0.093(15) Uiso 1 1 d . . . . .
H17B H 0.391(2) 0.350(6) 0.450(2) 0.071(13) Uiso 1 1 d . . . . .
H16B H 0.236(2) 0.833(6) 0.425(2) 0.071(13) Uiso 1 1 d . . . . .
H15B H 0.386(3) 1.175(7) 0.886(3) 0.101(16) Uiso 1 1 d . . . . .
H18B H 0.332(3) 0.554(7) 0.608(3) 0.109(18) Uiso 1 1 d . . . . .
H14B H 0.339(2) 0.401(5) 0.956(2) 0.057(12) 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 126.71(5) . . ?
O3 Y1 O15 85.64(7) . . ?
O1 Y1 O15 73.54(7) . . ?
O3 Y1 O13 80.84(6) . . ?
O1 Y1 O13 86.65(6) . . ?
O15 Y1 O13 142.15(6) . . ?
O3 Y1 O14 85.05(6) . . ?
O1 Y1 O14 139.54(6) . . ?
O15 Y1 O14 140.59(6) . . ?
O13 Y1 O14 73.26(6) . . ?
O3 Y1 O9 121.79(5) . 2_556 ?
O1 Y1 O9 101.09(5) . 2_556 ?
O15 Y1 O9 77.50(6) . 2_556 ?
O13 Y1 O9 139.01(6) . 2_556 ?
O14 Y1 O9 75.28(6) . 2_556 ?
O3 Y1 O2 146.82(5) . 2_546 ?
O1 Y1 O2 72.75(5) . 2_546 ?
O15 Y1 O2 127.47(6) . 2_546 ?
O13 Y1 O2 73.29(6) . 2_546 ?
O14 Y1 O2 68.00(6) . 2_546 ?
O9 Y1 O2 70.95(5) 2_556 2_546 ?
O3 Y1 N1 63.63(5) . . ?
O1 Y1 N1 63.27(5) . . ?
O15 Y1 N1 70.93(6) . . ?
O13 Y1 N1 71.37(6) . . ?
O14 Y1 N1 135.58(6) . . ?
O9 Y1 N1 147.58(6) 2_556 . ?
O2 Y1 N1 124.02(5) 2_546 . ?
O3 Y1 O10 70.40(5) . 2_556 ?
O1 Y1 O10 138.84(6) . 2_556 ?
O15 Y1 O10 70.92(6) . 2_556 ?
O13 Y1 O10 134.49(6) . 2_556 ?
O14 Y1 O10 69.87(6) . 2_556 ?
O9 Y1 O10 51.40(5) 2_556 2_556 ?
O2 Y1 O10 114.65(5) 2_546 2_556 ?
N1 Y1 O10 121.16(6) . 2_556 ?
O3 Y1 C13 95.97(6) . 2_556 ?
O1 Y1 C13 123.19(6) . 2_556 ?
O15 Y1 C13 74.74(6) . 2_556 ?
O13 Y1 C13 141.56(6) . 2_556 ?
O14 Y1 C13 68.30(6) . 2_556 ?
O9 Y1 C13 25.88(6) 2_556 2_556 ?
O2 Y1 C13 91.76(6) 2_546 2_556 ?
N1 Y1 C13 140.90(6) . 2_556 ?
O10 Y1 C13 25.72(6) 2_556 2_556 ?
O7 Y2 O16 93.95(6) . . ?
O7 Y2 O5 137.85(6) . . ?
O16 Y2 O5 79.87(6) . . ?
O7 Y2 O12 91.34(6) . 2 ?
O16 Y2 O12 158.96(6) . 2 ?
O5 Y2 O12 82.55(5) . 2 ?
O7 Y2 O6 148.15(6) . 3_676 ?
O16 Y2 O6 98.76(6) . 3_676 ?
O5 Y2 O6 73.47(6) . 3_676 ?
O12 Y2 O6 87.16(5) 2 3_676 ?
O7 Y2 O8 76.81(6) . 2 ?
O16 Y2 O8 72.24(6) . 2 ?
O5 Y2 O8 137.30(6) . 2 ?
O12 Y2 O8 128.79(5) 2 2 ?
O6 Y2 O8 79.48(6) 3_676 2 ?
O7 Y2 O17 67.11(6) . . ?
O16 Y2 O17 82.44(7) . . ?
O5 Y2 O17 70.74(6) . . ?
O12 Y2 O17 80.91(6) 2 . ?
O6 Y2 O17 143.39(6) 3_676 . ?
O8 Y2 O17 133.96(6) 2 . ?
O7 Y2 N2 73.65(6) . 2 ?
O16 Y2 N2 136.95(7) . 2 ?
O5 Y2 N2 136.15(6) . 2 ?
O12 Y2 N2 64.01(5) 2 2 ?
O6 Y2 N2 77.17(6) 3_676 2 ?
O8 Y2 N2 64.85(6) 2 2 ?
O17 Y2 N2 125.91(6) . 2 ?
O2 C1 O1 125.5(2) . . ?
O2 C1 C2 119.61(19) . . ?
O1 C1 C2 114.94(19) . . ?
N1 C2 C3 122.25(19) . . ?
N1 C2 C1 112.71(18) . . ?
C3 C2 C1 124.98(19) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.7(14) . . ?
C4 C3 H3 120.9(14) . . ?
C3 C4 C6 119.5(2) . . ?
C3 C4 C5 120.81(19) . . ?
C6 C4 C5 119.70(19) . . ?
O5 C5 O6 125.9(2) . . ?
O5 C5 C4 116.86(19) . . ?
O6 C5 C4 117.16(19) . . ?
C7 C6 C4 118.2(2) . . ?
C7 C6 H6 119.7(15) . . ?
C4 C6 H6 122.1(15) . . ?
N1 C7 C6 122.1(2) . . ?
N1 C7 C8 113.42(19) . . ?
C6 C7 C8 124.46(19) . . ?
O4 C8 O3 125.5(2) . . ?
O4 C8 C7 119.6(2) . . ?
O3 C8 C7 114.86(18) . . ?
O8 C9 O7 126.0(2) . . ?
O8 C9 C10 117.16(19) . . ?
O7 C9 C10 116.85(19) . . ?
N2 C10 C11 122.0(2) . . ?
N2 C10 C9 113.47(18) . . ?
C11 C10 C9 124.51(19) . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 H11 121.4(14) . . ?
C12 C11 H11 119.7(14) . . ?
C14 C12 C11 118.8(2) . . ?
C14 C12 C13 120.09(19) . . ?
C11 C12 C13 121.06(19) . . ?
O10 C13 O9 121.6(2) . . ?
O10 C13 C12 119.7(2) . . ?
O9 C13 C12 118.65(19) . . ?
O10 C13 Y1 63.13(12) . 2_546 ?
O9 C13 Y1 59.18(11) . 2_546 ?
C12 C13 Y1 168.06(16) . 2_546 ?
C15 C14 C12 118.8(2) . . ?
C15 C14 H14 120.9(16) . . ?
C12 C14 H14 120.3(16) . . ?
N2 C15 C14 121.8(2) . . ?
N2 C15 C16 113.40(19) . . ?
C14 C15 C16 124.8(2) . . ?
O11 C16 O12 125.3(2) . . ?
O11 C16 C15 119.94(19) . . ?
O12 C16 C15 114.76(18) . . ?
C1 O1 Y1 127.06(14) . . ?
C1 O2 Y1 136.87(14) . 2_556 ?
C8 O3 Y1 127.37(14) . . ?
C5 O5 Y2 170.41(15) . . ?
C5 O6 Y2 127.42(13) . 3_676 ?
C9 O7 Y2 150.63(16) . . ?
C9 O8 Y2 124.70(14) . 2_545 ?
C13 O9 Y1 94.95(13) . 2_546 ?
C13 O10 Y1 91.16(13) . 2_546 ?
C16 O12 Y2 127.07(14) . 2_545 ?
Y1 O13 H13A 111.1(19) . . ?
Y1 O13 H13B 126(2) . . ?
H13A O13 H13B 105(3) . . ?
Y1 O14 H14A 124(3) . . ?
Y1 O14 H14B 115(3) . . ?
H14A O14 H14B 106(3) . . ?
Y1 O15 H15A 123(3) . . ?
Y1 O15 H15B 140(3) . . ?
H15A O15 H15B 96(4) . . ?
Y2 O16 H16A 120(3) . . ?
Y2 O16 H16B 120(3) . . ?
H16A O16 H16B 109(4) . . ?
Y2 O17 H17A 124(2) . . ?
Y2 O17 H17B 120(3) . . ?
H17A O17 H17B 108(3) . . ?
H18A O18 H18B 102(4) . . ?
C2 N1 C7 119.33(19) . . ?
C2 N1 Y1 120.42(13) . . ?
C7 N1 Y1 119.51(14) . . ?
C10 N2 C15 119.60(19) . . ?
C10 N2 Y2 119.60(14) . 2_545 ?
C15 N2 Y2 120.74(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 2.3753(15) . ?
Y1 O1 2.3908(15) . ?
Y1 O15 2.4055(18) . ?
Y1 O13 2.4221(17) . ?
Y1 O14 2.4315(18) . ?
Y1 O9 2.4818(16) 2_556 ?
Y1 O2 2.5007(15) 2_546 ?
Y1 N1 2.5323(18) . ?
Y1 O10 2.5687(17) 2_556 ?
Y1 C13 2.879(2) 2_556 ?
Y2 O7 2.3242(15) . ?
Y2 O16 2.3392(18) . ?
Y2 O5 2.3434(16) . ?
Y2 O12 2.3772(15) 2 ?
Y2 O6 2.3777(16) 3_676 ?
Y2 O8 2.3912(15) 2 ?
Y2 O17 2.4197(18) . ?
Y2 N2 2.4949(18) 2 ?
C1 O2 1.244(3) . ?
C1 O1 1.272(3) . ?
C1 C2 1.516(3) . ?
C2 N1 1.333(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.98(3) . ?
C4 C6 1.393(3) . ?
C4 C5 1.510(3) . ?
C5 O5 1.238(3) . ?
C5 O6 1.266(3) . ?
C6 C7 1.385(3) . ?
C6 H6 1.01(2) . ?
C7 N1 1.342(3) . ?
C7 C8 1.509(3) . ?
C8 O4 1.226(3) . ?
C8 O3 1.284(3) . ?
C9 O8 1.251(3) . ?
C9 O7 1.252(3) . ?
C9 C10 1.516(3) . ?
C10 N2 1.336(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.95(2) . ?
C12 C14 1.390(3) . ?
C12 C13 1.508(3) . ?
C13 O10 1.250(3) . ?
C13 O9 1.261(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.93(2) . ?
C15 N2 1.338(3) . ?
C15 C16 1.520(3) . ?
C16 O11 1.238(2) . ?
C16 O12 1.271(3) . ?
O13 H13A 0.92(3) . ?
O13 H13B 0.84(4) . ?
O14 H14A 0.97(5) . ?
O14 H14B 0.79(4) . ?
O15 H15A 0.91(5) . ?
O15 H15B 0.87(5) . ?
O16 H16A 0.90(5) . ?
O16 H16B 0.84(4) . ?
O17 H17A 0.92(4) . ?
O17 H17B 0.83(4) . ?
O18 H18A 0.90(4) . ?
O18 H18B 0.87(5) . ?
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 165.8(2) . . . . ?
O1 C1 C2 N1 -14.3(3) . . . . ?
O2 C1 C2 C3 -17.1(3) . . . . ?
O1 C1 C2 C3 162.8(2) . . . . ?
N1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C6 -3.9(3) . . . . ?
C2 C3 C4 C5 173.9(2) . . . . ?
C3 C4 C5 O5 -42.1(3) . . . . ?
C6 C4 C5 O5 135.7(2) . . . . ?
C3 C4 C5 O6 140.2(2) . . . . ?
C6 C4 C5 O6 -42.0(3) . . . . ?
C3 C4 C6 C7 4.6(3) . . . . ?
C5 C4 C6 C7 -173.2(2) . . . . ?
C4 C6 C7 N1 -0.5(3) . . . . ?
C4 C6 C7 C8 178.0(2) . . . . ?
N1 C7 C8 O4 -169.9(2) . . . . ?
C6 C7 C8 O4 11.5(3) . . . . ?
N1 C7 C8 O3 9.9(3) . . . . ?
C6 C7 C8 O3 -168.8(2) . . . . ?
O8 C9 C10 N2 -1.3(3) . . . . ?
O7 C9 C10 N2 179.0(2) . . . . ?
O8 C9 C10 C11 178.5(2) . . . . ?
O7 C9 C10 C11 -1.1(3) . . . . ?
N2 C10 C11 C12 -2.6(3) . . . . ?
C9 C10 C11 C12 177.6(2) . . . . ?
C10 C11 C12 C14 0.7(3) . . . . ?
C10 C11 C12 C13 178.1(2) . . . . ?
C14 C12 C13 O10 -14.9(3) . . . . ?
C11 C12 C13 O10 167.7(2) . . . . ?
C14 C12 C13 O9 161.7(2) . . . . ?
C11 C12 C13 O9 -15.6(3) . . . . ?
C14 C12 C13 Y1 85.5(8) . . . 2_546 ?
C11 C12 C13 Y1 -91.9(8) . . . 2_546 ?
C11 C12 C14 C15 2.1(3) . . . . ?
C13 C12 C14 C15 -175.4(2) . . . . ?
C12 C14 C15 N2 -3.1(3) . . . . ?
C12 C14 C15 C16 176.7(2) . . . . ?
N2 C15 C16 O11 -179.86(19) . . . . ?
C14 C15 C16 O11 0.3(3) . . . . ?
N2 C15 C16 O12 0.4(3) . . . . ?
C14 C15 C16 O12 -179.4(2) . . . . ?
O2 C1 O1 Y1 -169.50(17) . . . . ?
C2 C1 O1 Y1 10.6(3) . . . . ?
O1 C1 O2 Y1 1.6(4) . . . 2_556 ?
C2 C1 O2 Y1 -178.53(14) . . . 2_556 ?
O4 C8 O3 Y1 177.55(17) . . . . ?
C7 C8 O3 Y1 -2.2(3) . . . . ?
O5 C5 O6 Y2 97.0(2) . . . 3_676 ?
C4 C5 O6 Y2 -85.5(2) . . . 3_676 ?
O8 C9 O7 Y2 91.6(4) . . . . ?
C10 C9 O7 Y2 -88.8(3) . . . . ?
O7 C9 O8 Y2 176.87(17) . . . 2_545 ?
C10 C9 O8 Y2 -2.7(3) . . . 2_545 ?
O10 C13 O9 Y1 10.1(2) . . . 2_546 ?
C12 C13 O9 Y1 -166.46(18) . . . 2_546 ?
O9 C13 O10 Y1 -9.7(2) . . . 2_546 ?
C12 C13 O10 Y1 166.81(18) . . . 2_546 ?
O11 C16 O12 Y2 -178.71(16) . . . 2_545 ?
C15 C16 O12 Y2 1.0(3) . . . 2_545 ?
C3 C2 N1 C7 5.2(3) . . . . ?
C1 C2 N1 C7 -177.62(19) . . . . ?
C3 C2 N1 Y1 -164.98(16) . . . . ?
C1 C2 N1 Y1 12.2(2) . . . . ?
C6 C7 N1 C2 -4.4(3) . . . . ?
C8 C7 N1 C2 176.96(19) . . . . ?
C6 C7 N1 Y1 165.85(17) . . . . ?
C8 C7 N1 Y1 -12.8(2) . . . . ?
C11 C10 N2 C15 1.6(3) . . . . ?
C9 C10 N2 C15 -178.50(18) . . . . ?
C11 C10 N2 Y2 -175.43(16) . . . 2_545 ?
C9 C10 N2 Y2 4.4(2) . . . 2_545 ?
C14 C15 N2 C10 1.3(3) . . . . ?
C16 C15 N2 C10 -178.54(19) . . . . ?
C14 C15 N2 Y2 178.31(15) . . . 2_545 ?
C16 C15 N2 Y2 -1.5(2) . . . 2_545 ?
