#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705623.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_7705623
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 Eu0.57 N2 O18 Y1.43'
_chemical_formula_weight         737.88
_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                 112.200(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.329(4)
_cell_length_b                   6.8971(18)
_cell_length_c                   18.442(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.19
_cell_volume                     2158.6(9)
_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      301(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24062
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1446.4
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0230
_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)+(0.0110P)²+1.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4391
_reflns_number_total             4942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_cell_volume        2158.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705623
_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 0.37352(2) 0.72293(2) 0.87715(2) 0.01040(6) Uani 0.623(2) 1 d . . P . .
Eu1 Eu 0.37352(2) 0.72293(2) 0.87715(2) 0.01040(6) Uani 0.377(2) 1 d . . P . .
Y2 Y 0.37535(2) 0.75271(2) 0.39611(2) 0.01104(7) Uani 0.810(2) 1 d . . P . .
Eu2 Eu 0.37535(2) 0.75271(2) 0.39611(2) 0.01104(7) Uani 0.190(2) 1 d . . P . .
C1 C 0.30307(14) 0.9656(3) 0.71005(14) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.38340(14) 0.9123(3) 0.71103(14) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.40696(14) 0.9340(3) 0.64835(14) 0.0161(5) Uani 1 1 d . . . . .
C4 C 0.48221(14) 0.8723(3) 0.65726(14) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.50813(14) 0.8733(3) 0.58868(14) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.53280(14) 0.8019(3) 0.72973(14) 0.0162(5) Uani 1 1 d . . . . .
C7 C 0.50388(13) 0.7835(3) 0.78882(13) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.55044(14) 0.7052(3) 0.86964(14) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.24707(14) 0.4217(3) 0.27106(14) 0.0173(5) Uani 1 1 d . . . . .
C10 C 0.18049(14) 0.3551(3) 0.29485(14) 0.0160(5) Uani 1 1 d . . . . .
C11 C 0.18264(15) 0.3637(3) 0.37080(14) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.11654(14) 0.3052(3) 0.38462(14) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.11622(14) 0.3048(3) 0.46631(14) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.05108(14) 0.2373(3) 0.32235(14) 0.0175(5) Uani 1 1 d . . . . .
C15 C 0.05492(13) 0.2251(3) 0.24878(13) 0.0152(5) Uani 1 1 d . . . . .
C16 C -0.00938(14) 0.1450(3) 0.17618(14) 0.0161(5) Uani 1 1 d . . . . .
O1 O 0.28608(10) 0.8906(3) 0.76523(10) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.25929(10) 1.0750(2) 0.65817(10) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.50983(10) 0.6691(2) 0.91139(10) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.62187(10) 0.6811(3) 0.89042(11) 0.0307(5) Uani 1 1 d . . . . .
O5 O 0.45965(10) 0.8157(3) 0.52496(10) 0.0245(4) Uani 1 1 d . . . . .
O6 O 0.57783(10) 0.9271(2) 0.60202(10) 0.0203(4) Uani 1 1 d . . . . .
O7 O 0.30644(10) 0.4917(3) 0.32338(10) 0.0239(4) Uani 1 1 d . . . . .
O8 O 0.23709(10) 0.4012(3) 0.20033(10) 0.0250(4) Uani 1 1 d . . . . .
O9 O 0.18089(10) 0.3162(3) 0.52384(10) 0.0234(4) Uani 1 1 d . . . . .
O10 O 0.05263(10) 0.2842(3) 0.47592(10) 0.0245(4) Uani 1 1 d . . . . .
O11 O -0.07146(10) 0.0859(3) 0.17992(10) 0.0237(4) Uani 1 1 d . . . . .
O12 O 0.00635(10) 0.1460(3) 0.11437(10) 0.0219(4) Uani 1 1 d . . . . .
O13 O 0.36654(11) 0.4572(3) 0.78995(11) 0.0246(4) Uani 1 1 d . . . . .
O14 O 0.37852(13) 0.4283(3) 0.95031(11) 0.0257(4) Uani 1 1 d . . . . .
O15 O 0.40720(14) 1.0597(3) 0.89808(13) 0.0299(5) Uani 1 1 d . . . . .
O16 O 0.28355(12) 0.8110(3) 0.45286(12) 0.0297(5) Uani 1 1 d . . . . .
O17 O 0.39562(12) 0.4583(3) 0.47163(12) 0.0267(4) Uani 1 1 d . . . . .
O18 O 0.28764(15) 0.6106(3) 0.57961(13) 0.0396(5) Uani 1 1 d . . . . .
N1 N 0.43015(11) 0.8328(3) 0.77852(11) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.11863(11) 0.2855(3) 0.23587(11) 0.0151(4) Uani 1 1 d . . . . .
H3 H 0.3725(14) 0.990(3) 0.5995(14) 0.011(6) Uiso 1 1 d . . . . .
H6 H 0.5883(16) 0.756(3) 0.7381(15) 0.020(7) Uiso 1 1 d . . . . .
H11 H 0.2258(15) 0.405(3) 0.4131(14) 0.012(6) Uiso 1 1 d . . . . .
H13A H 0.310(2) 0.415(5) 0.762(2) 0.065(11) Uiso 1 1 d . . . . .
H13B H 0.3866(19) 0.444(4) 0.7567(19) 0.043(10) Uiso 1 1 d . . . . .
H14 H 0.0027(15) 0.194(3) 0.3306(14) 0.016(6) Uiso 1 1 d . . . . .
H14A H 0.334(3) 0.413(6) 0.954(2) 0.088(16) Uiso 1 1 d . . . . .
H14B H 0.421(3) 0.395(6) 1.001(3) 0.099(16) Uiso 1 1 d . . . . .
H15A H 0.455(3) 1.097(7) 0.931(3) 0.095(17) Uiso 1 1 d . . . . .
H15B H 0.383(3) 1.162(8) 0.883(3) 0.104(18) Uiso 1 1 d . . . . .
H16A H 0.284(2) 0.744(5) 0.497(2) 0.068(12) Uiso 1 1 d . . . . .
H16B H 0.235(3) 0.832(6) 0.424(2) 0.077(14) Uiso 1 1 d . . . . .
H17A H 0.433(2) 0.444(5) 0.517(2) 0.062(12) Uiso 1 1 d . . . . .
H17B H 0.392(2) 0.349(6) 0.448(2) 0.073(13) Uiso 1 1 d . . . . .
H18A H 0.258(3) 0.513(6) 0.561(2) 0.074(14) Uiso 1 1 d . . . . .
H18B H 0.338(3) 0.544(8) 0.607(3) 0.13(2) 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 127.26(6) . . ?
O3 Y1 O15 85.83(7) . . ?
O1 Y1 O15 73.56(8) . . ?
O3 Y1 O13 80.97(6) . . ?
O1 Y1 O13 86.68(7) . . ?
O15 Y1 O13 142.18(7) . . ?
O3 Y1 O14 84.59(7) . . ?
O1 Y1 O14 139.65(7) . . ?
O15 Y1 O14 140.38(7) . . ?
O13 Y1 O14 73.43(7) . . ?
O3 Y1 O9 121.60(6) . 2_556 ?
O1 Y1 O9 100.75(6) . 2_556 ?
O15 Y1 O9 77.30(7) . 2_556 ?
O13 Y1 O9 139.12(6) . 2_556 ?
O14 Y1 O9 75.41(6) . 2_556 ?
O3 Y1 O2 146.75(6) . 2_546 ?
O1 Y1 O2 72.58(6) . 2_546 ?
O15 Y1 O2 127.33(7) . 2_546 ?
O13 Y1 O2 73.36(6) . 2_546 ?
O14 Y1 O2 68.24(7) . 2_546 ?
O9 Y1 O2 70.88(6) 2_556 2_546 ?
O3 Y1 N1 63.85(6) . . ?
O1 Y1 N1 63.60(6) . . ?
O15 Y1 N1 71.00(7) . . ?
O13 Y1 N1 71.36(6) . . ?
O14 Y1 N1 135.50(6) . . ?
O9 Y1 N1 147.46(6) 2_556 . ?
O2 Y1 N1 124.18(6) 2_546 . ?
O3 Y1 O10 70.18(6) . 2_556 ?
O1 Y1 O10 138.55(6) . 2_556 ?
O15 Y1 O10 70.69(7) . 2_556 ?
O13 Y1 O10 134.75(6) . 2_556 ?
O14 Y1 O10 69.88(6) . 2_556 ?
O9 Y1 O10 51.43(6) 2_556 2_556 ?
O2 Y1 O10 114.68(5) 2_546 2_556 ?
N1 Y1 O10 120.96(6) . 2_556 ?
O3 Y1 C13 95.80(6) . 2_556 ?
O1 Y1 C13 122.82(6) . 2_556 ?
O15 Y1 C13 74.52(7) . 2_556 ?
O13 Y1 C13 141.80(7) . 2_556 ?
O14 Y1 C13 68.37(7) . 2_556 ?
O9 Y1 C13 25.85(6) 2_556 2_556 ?
O2 Y1 C13 91.70(6) 2_546 2_556 ?
N1 Y1 C13 140.75(7) . 2_556 ?
O10 Y1 C13 25.78(6) 2_556 2_556 ?
O7 Y2 O16 93.78(7) . . ?
O7 Y2 O5 137.84(6) . . ?
O16 Y2 O5 79.81(7) . . ?
O7 Y2 O6 148.26(6) . 3_676 ?
O16 Y2 O6 98.75(7) . 3_676 ?
O5 Y2 O6 73.41(6) . 3_676 ?
O7 Y2 O12 91.55(6) . 2 ?
O16 Y2 O12 158.58(7) . 2 ?
O5 Y2 O12 82.33(6) . 2 ?
O6 Y2 O12 87.31(6) 3_676 2 ?
O7 Y2 O8 76.89(7) . 2 ?
O16 Y2 O8 72.15(7) . 2 ?
O5 Y2 O8 137.08(6) . 2 ?
O6 Y2 O8 79.42(6) 3_676 2 ?
O12 Y2 O8 129.27(6) 2 2 ?
O7 Y2 O17 67.10(7) . . ?
O16 Y2 O17 82.27(7) . . ?
O5 Y2 O17 70.75(7) . . ?
O6 Y2 O17 143.37(7) 3_676 . ?
O12 Y2 O17 80.75(6) 2 . ?
O8 Y2 O17 133.92(7) 2 . ?
O7 Y2 N2 73.74(6) . 2 ?
O16 Y2 N2 136.96(7) . 2 ?
O5 Y2 N2 136.22(6) . 2 ?
O6 Y2 N2 77.25(6) 3_676 2 ?
O12 Y2 N2 64.38(6) 2 2 ?
O8 Y2 N2 64.96(6) 2 2 ?
O17 Y2 N2 126.00(7) . 2 ?
O2 C1 O1 125.2(2) . . ?
O2 C1 C2 119.9(2) . . ?
O1 C1 C2 114.9(2) . . ?
N1 C2 C3 122.0(2) . . ?
N1 C2 C1 113.01(19) . . ?
C3 C2 C1 124.9(2) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 121.4(14) . . ?
C4 C3 H3 120.2(14) . . ?
C3 C4 C6 119.3(2) . . ?
C3 C4 C5 120.7(2) . . ?
C6 C4 C5 119.9(2) . . ?
O5 C5 O6 126.1(2) . . ?
O5 C5 C4 116.9(2) . . ?
O6 C5 C4 117.0(2) . . ?
C7 C6 C4 118.2(2) . . ?
C7 C6 H6 120.6(14) . . ?
C4 C6 H6 121.1(14) . . ?
N1 C7 C6 122.1(2) . . ?
N1 C7 C8 113.30(19) . . ?
C6 C7 C8 124.6(2) . . ?
O4 C8 O3 125.4(2) . . ?
O4 C8 C7 119.6(2) . . ?
O3 C8 C7 115.0(2) . . ?
O7 C9 O8 126.1(2) . . ?
O7 C9 C10 117.1(2) . . ?
O8 C9 C10 116.7(2) . . ?
N2 C10 C11 122.1(2) . . ?
N2 C10 C9 113.8(2) . . ?
C11 C10 C9 124.1(2) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 123.8(15) . . ?
C12 C11 H11 117.6(15) . . ?
C11 C12 C14 119.1(2) . . ?
C11 C12 C13 121.1(2) . . ?
C14 C12 C13 119.7(2) . . ?
O10 C13 O9 121.2(2) . . ?
O10 C13 C12 119.8(2) . . ?
O9 C13 C12 118.9(2) . . ?
O10 C13 Y1 63.05(12) . 2_546 ?
O9 C13 Y1 58.88(12) . 2_546 ?
C12 C13 Y1 168.17(16) . 2_546 ?
C15 C14 C12 118.8(2) . . ?
C15 C14 H14 120.4(14) . . ?
C12 C14 H14 120.8(14) . . ?
N2 C15 C14 121.5(2) . . ?
N2 C15 C16 113.25(19) . . ?
C14 C15 C16 125.2(2) . . ?
O11 C16 O12 125.1(2) . . ?
O11 C16 C15 119.8(2) . . ?
O12 C16 C15 115.11(19) . . ?
C1 O1 Y1 126.81(15) . . ?
C1 O2 Y1 137.10(15) . 2_556 ?
C8 O3 Y1 127.18(15) . . ?
C5 O5 Y2 170.25(16) . . ?
C5 O6 Y2 127.75(14) . 3_676 ?
C9 O7 Y2 151.12(17) . . ?
C9 O8 Y2 124.68(15) . 2_545 ?
C13 O9 Y1 95.28(14) . 2_546 ?
C13 O10 Y1 91.17(14) . 2_546 ?
C16 O12 Y2 126.69(15) . 2_545 ?
Y1 O13 H13A 110(2) . . ?
Y1 O13 H13B 131(2) . . ?
H13A O13 H13B 105(3) . . ?
Y1 O14 H14A 108(3) . . ?
Y1 O14 H14B 125(3) . . ?
H14A O14 H14B 109(4) . . ?
Y1 O15 H15A 121(3) . . ?
Y1 O15 H15B 134(3) . . ?
H15A O15 H15B 104(4) . . ?
Y2 O16 H16A 122(2) . . ?
Y2 O16 H16B 120(3) . . ?
H16A O16 H16B 108(3) . . ?
Y2 O17 H17A 123(2) . . ?
Y2 O17 H17B 119(3) . . ?
H17A O17 H17B 106(3) . . ?
H18A O18 H18B 100(4) . . ?
C2 N1 C7 119.76(19) . . ?
C2 N1 Y1 120.08(15) . . ?
C7 N1 Y1 119.34(15) . . ?
C10 N2 C15 119.80(19) . . ?
C10 N2 Y2 119.60(14) . 2_545 ?
C15 N2 Y2 120.53(15) . 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 2.3636(17) . ?
Y1 O1 2.3803(17) . ?
Y1 O15 2.397(2) . ?
Y1 O13 2.4094(18) . ?
Y1 O14 2.4219(19) . ?
Y1 O9 2.4736(17) 2_556 ?
Y1 O2 2.4884(17) 2_546 ?
Y1 N1 2.5273(19) . ?
Y1 O10 2.5654(18) 2_556 ?
Y1 C13 2.877(2) 2_556 ?
Y2 O7 2.3140(17) . ?
Y2 O16 2.3279(19) . ?
Y2 O5 2.3341(18) . ?
Y2 O6 2.3650(17) 3_676 ?
Y2 O12 2.3659(17) 2 ?
Y2 O8 2.3853(18) 2 ?
Y2 O17 2.4103(19) . ?
Y2 N2 2.4881(19) 2 ?
C1 O2 1.245(3) . ?
C1 O1 1.280(3) . ?
C1 C2 1.511(3) . ?
C2 N1 1.333(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.96(2) . ?
C4 C6 1.395(3) . ?
C4 C5 1.510(3) . ?
C5 O5 1.241(3) . ?
C5 O6 1.262(3) . ?
C6 C7 1.386(3) . ?
C6 H6 1.02(3) . ?
C7 N1 1.336(3) . ?
C7 C8 1.510(3) . ?
C8 O4 1.229(3) . ?
C8 O3 1.282(3) . ?
C9 O7 1.247(3) . ?
C9 O8 1.255(3) . ?
C9 C10 1.516(3) . ?
C10 N2 1.329(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.92(3) . ?
C12 C14 1.391(3) . ?
C12 C13 1.509(3) . ?
C13 O10 1.252(3) . ?
C13 O9 1.260(3) . ?
C14 C15 1.387(3) . ?
C14 H14 1.00(2) . ?
C15 N2 1.343(3) . ?
C15 C16 1.515(3) . ?
C16 O11 1.235(3) . ?
C16 O12 1.277(3) . ?
O13 H13A 1.00(4) . ?
O13 H13B 0.83(3) . ?
O14 H14A 0.86(4) . ?
O14 H14B 0.99(5) . ?
O15 H15A 0.89(5) . ?
O15 H15B 0.83(5) . ?
O16 H16A 0.92(4) . ?
O16 H16B 0.86(4) . ?
O17 H17A 0.87(4) . ?
O17 H17B 0.86(4) . ?
O18 H18A 0.85(4) . ?
O18 H18B 0.98(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18B O11 0.98(6) 1.92(6) 2.884(3) 167(4) 4_666
O15 H15B O14 0.83(5) 2.24(5) 2.837(3) 129(4) 1_565
O15 H15B O13 0.83(5) 2.60(5) 3.305(3) 144(4) 1_565
O16 H16A O18 0.92(4) 1.77(4) 2.692(3) 178(4) .
O13 H13B O11 0.83(3) 1.86(3) 2.691(2) 178(3) 4_666
O16 H16B O4 0.86(4) 1.93(4) 2.745(3) 157(4) 4_575
O17 H17B O6 0.86(4) 2.27(4) 3.106(3) 163(4) 3_666
O14 H14B O4 0.99(5) 2.47(4) 3.035(3) 116(3) 3_667
O14 H14B O3 0.99(5) 1.69(5) 2.683(3) 177(4) 3_667
O15 H15A O10 0.89(5) 1.86(5) 2.726(3) 165(4) 4_676
O13 H13A O1 1.00(4) 1.65(4) 2.631(3) 164(3) 2_546
O18 H18A O9 0.85(4) 1.89(4) 2.736(3) 172(4) .
O17 H17A O12 0.87(4) 1.89(4) 2.744(3) 167(4) 4_666
C14 H14 O13 1.00(2) 2.54(3) 3.474(3) 154.9(19) 4_565
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 165.5(2) . . . . ?
O1 C1 C2 N1 -14.4(3) . . . . ?
O2 C1 C2 C3 -17.1(4) . . . . ?
O1 C1 C2 C3 163.0(2) . . . . ?
N1 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C6 -3.8(3) . . . . ?
C2 C3 C4 C5 173.7(2) . . . . ?
C3 C4 C5 O5 -42.2(3) . . . . ?
C6 C4 C5 O5 135.3(2) . . . . ?
C3 C4 C5 O6 139.9(2) . . . . ?
C6 C4 C5 O6 -42.6(3) . . . . ?
C3 C4 C6 C7 4.5(3) . . . . ?
C5 C4 C6 C7 -173.0(2) . . . . ?
C4 C6 C7 N1 -0.8(3) . . . . ?
C4 C6 C7 C8 178.4(2) . . . . ?
N1 C7 C8 O4 -169.5(2) . . . . ?
C6 C7 C8 O4 11.2(4) . . . . ?
N1 C7 C8 O3 10.5(3) . . . . ?
C6 C7 C8 O3 -168.7(2) . . . . ?
O7 C9 C10 N2 178.8(2) . . . . ?
O8 C9 C10 N2 -1.1(3) . . . . ?
O7 C9 C10 C11 -1.5(4) . . . . ?
O8 C9 C10 C11 178.6(2) . . . . ?
N2 C10 C11 C12 -2.8(4) . . . . ?
C9 C10 C11 C12 177.5(2) . . . . ?
C10 C11 C12 C14 1.0(3) . . . . ?
C10 C11 C12 C13 178.0(2) . . . . ?
C11 C12 C13 O10 167.7(2) . . . . ?
C14 C12 C13 O10 -15.4(3) . . . . ?
C11 C12 C13 O9 -15.6(3) . . . . ?
C14 C12 C13 O9 161.3(2) . . . . ?
C11 C12 C13 Y1 -91.6(8) . . . 2_546 ?
C14 C12 C13 Y1 85.4(8) . . . 2_546 ?
C11 C12 C14 C15 1.9(3) . . . . ?
C13 C12 C14 C15 -175.1(2) . . . . ?
C12 C14 C15 N2 -3.2(3) . . . . ?
C12 C14 C15 C16 176.7(2) . . . . ?
N2 C15 C16 O11 -179.4(2) . . . . ?
C14 C15 C16 O11 0.7(4) . . . . ?
N2 C15 C16 O12 0.3(3) . . . . ?
C14 C15 C16 O12 -179.6(2) . . . . ?
O2 C1 O1 Y1 -169.45(18) . . . . ?
C2 C1 O1 Y1 10.4(3) . . . . ?
O1 C1 O2 Y1 1.2(4) . . . 2_556 ?
C2 C1 O2 Y1 -178.70(15) . . . 2_556 ?
O4 C8 O3 Y1 177.49(18) . . . . ?
C7 C8 O3 Y1 -2.5(3) . . . . ?
O5 C5 O6 Y2 97.1(3) . . . 3_676 ?
C4 C5 O6 Y2 -85.2(2) . . . 3_676 ?
O8 C9 O7 Y2 91.0(4) . . . . ?
C10 C9 O7 Y2 -88.8(4) . . . . ?
O7 C9 O8 Y2 177.04(18) . . . 2_545 ?
C10 C9 O8 Y2 -3.1(3) . . . 2_545 ?
O10 C13 O9 Y1 10.1(2) . . . 2_546 ?
C12 C13 O9 Y1 -166.57(18) . . . 2_546 ?
O9 C13 O10 Y1 -9.7(2) . . . 2_546 ?
C12 C13 O10 Y1 166.94(19) . . . 2_546 ?
O11 C16 O12 Y2 -179.00(17) . . . 2_545 ?
C15 C16 O12 Y2 1.3(3) . . . 2_545 ?
C3 C2 N1 C7 4.5(3) . . . . ?
C1 C2 N1 C7 -178.0(2) . . . . ?
C3 C2 N1 Y1 -165.00(17) . . . . ?
C1 C2 N1 Y1 12.5(3) . . . . ?
C6 C7 N1 C2 -3.7(3) . . . . ?
C8 C7 N1 C2 177.0(2) . . . . ?
C6 C7 N1 Y1 165.85(17) . . . . ?
C8 C7 N1 Y1 -13.4(3) . . . . ?
C11 C10 N2 C15 1.6(3) . . . . ?
C9 C10 N2 C15 -178.71(19) . . . . ?
C11 C10 N2 Y2 -175.28(17) . . . 2_545 ?
C9 C10 N2 Y2 4.4(3) . . . 2_545 ?
C14 C15 N2 C10 1.5(3) . . . . ?
C16 C15 N2 C10 -178.4(2) . . . . ?
C14 C15 N2 Y2 178.32(16) . . . 2_545 ?
C16 C15 N2 Y2 -1.6(2) . . . 2_545 ?
