#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705629.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_7705629
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 Eu1.49 N2 O18 Y0.51'
_chemical_formula_weight         796.09
_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                 112.056(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3931(12)
_cell_length_b                   6.9087(5)
_cell_length_c                   18.5133(12)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    306(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.18
_cell_volume                     2180.4(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      306(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_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       -22
_diffrn_reflns_number            36200
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1535
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0144P)²+1.4981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4592
_reflns_number_total             4982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC10
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705629
_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 0.37343(2) 0.72297(2) 0.87768(2) 0.01067(4) Uani 0.196(3) 1 d . . P . .
Eu1 Eu 0.37343(2) 0.72297(2) 0.87768(2) 0.01067(4) Uani 0.804(3) 1 d . . P . .
Y2 Y 0.37515(2) 0.75140(2) 0.39647(2) 0.01147(5) Uani 0.314(3) 1 d . . P . .
Eu2 Eu 0.37515(2) 0.75140(2) 0.39647(2) 0.01147(5) Uani 0.686(3) 1 d . . P . .
C1 C 0.30324(13) 0.9651(3) 0.70987(13) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.38357(12) 0.9116(3) 0.71118(12) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.40690(13) 0.9331(3) 0.64857(13) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.48178(13) 0.8718(3) 0.65751(12) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.50782(13) 0.8729(3) 0.58920(12) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.53242(13) 0.8026(3) 0.72971(13) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.50373(12) 0.7840(3) 0.78861(13) 0.0158(4) Uani 1 1 d . . . . .
C8 C 0.55064(13) 0.7066(3) 0.86898(13) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.24718(13) 0.4176(3) 0.27122(13) 0.0178(4) Uani 1 1 d . . . . .
C10 C 0.18066(13) 0.3523(3) 0.29522(13) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.18269(14) 0.3613(3) 0.37049(13) 0.0193(5) Uani 1 1 d . . . . .
C12 C 0.11661(13) 0.3038(3) 0.38417(12) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.11665(13) 0.3045(3) 0.46569(13) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.05109(13) 0.2369(3) 0.32229(13) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.05532(13) 0.2249(3) 0.24913(13) 0.0160(4) Uani 1 1 d . . . . .
C16 C -0.00974(13) 0.1457(3) 0.17688(13) 0.0161(4) Uani 1 1 d . . . . .
O1 O 0.28628(9) 0.8912(2) 0.76462(10) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.26003(9) 1.0738(2) 0.65804(9) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.51056(9) 0.6701(2) 0.91091(9) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.62157(9) 0.6827(3) 0.88883(10) 0.0316(4) Uani 1 1 d . . . . .
O5 O 0.45952(10) 0.8159(3) 0.52592(9) 0.0247(4) Uani 1 1 d . . . . .
O6 O 0.57767(9) 0.9252(2) 0.60236(9) 0.0212(3) Uani 1 1 d . . . . .
O7 O 0.30682(10) 0.4863(2) 0.32374(9) 0.0245(4) Uani 1 1 d . . . . .
O8 O 0.23770(10) 0.3977(3) 0.20130(9) 0.0258(4) Uani 1 1 d . . . . .
O9 O 0.18104(9) 0.3166(3) 0.52268(9) 0.0237(4) Uani 1 1 d . . . . .
O10 O 0.05315(10) 0.2838(3) 0.47539(10) 0.0253(4) Uani 1 1 d . . . . .
O11 O -0.07135(9) 0.0868(2) 0.18106(10) 0.0235(4) Uani 1 1 d . . . . .
O12 O 0.00583(9) 0.1463(2) 0.11530(9) 0.0221(4) Uani 1 1 d . . . . .
O13 O 0.36662(11) 0.4529(3) 0.79040(10) 0.0250(4) Uani 1 1 d . . . . .
O14 O 0.37781(13) 0.4265(3) 0.95121(11) 0.0263(4) Uani 1 1 d . . . . .
O15 O 0.40799(13) 1.0622(3) 0.89803(12) 0.0300(4) Uani 1 1 d . . . . .
O16 O 0.28243(11) 0.8104(3) 0.45393(12) 0.0311(4) Uani 1 1 d . . . . .
O17 O 0.39573(11) 0.4543(3) 0.47259(11) 0.0280(4) Uani 1 1 d . . . . .
O18 O 0.28776(14) 0.6091(3) 0.58022(13) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.42988(10) 0.8320(3) 0.77839(10) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.11854(10) 0.2837(3) 0.23592(10) 0.0154(4) Uani 1 1 d . . . . .
H3 H 0.3739(15) 0.992(4) 0.6008(16) 0.027(7) Uiso 1 1 d . . . . .
H6 H 0.5846(16) 0.757(3) 0.7377(15) 0.018(7) Uiso 1 1 d . . . . .
H11 H 0.2274(15) 0.404(4) 0.4114(15) 0.020(6) Uiso 1 1 d . . . . .
H13A H 0.313(2) 0.414(5) 0.760(2) 0.066(11) Uiso 1 1 d . . . . .
H13B H 0.390(2) 0.449(5) 0.756(2) 0.054(11) Uiso 1 1 d . . . . .
H14 H 0.0048(15) 0.195(4) 0.3286(14) 0.017(6) Uiso 1 1 d . . . . .
H14A H 0.340(2) 0.409(5) 0.956(2) 0.045(11) Uiso 1 1 d . . . . .
H14B H 0.416(2) 0.402(6) 1.003(2) 0.075(13) Uiso 1 1 d . . . . .
H15A H 0.457(3) 1.096(7) 0.931(3) 0.102(17) Uiso 1 1 d . . . . .
H15B H 0.380(3) 1.148(8) 0.886(3) 0.106(19) Uiso 1 1 d . . . . .
H16A H 0.283(2) 0.744(5) 0.497(2) 0.061(12) Uiso 1 1 d . . . . .
H16B H 0.238(2) 0.822(5) 0.428(2) 0.050(11) Uiso 1 1 d . . . . .
H17A H 0.430(2) 0.438(5) 0.519(2) 0.059(11) Uiso 1 1 d . . . . .
H17B H 0.392(2) 0.344(6) 0.452(2) 0.079(14) Uiso 1 1 d . . . . .
H18A H 0.256(2) 0.511(6) 0.564(2) 0.067(12) Uiso 1 1 d . . . . .
H18B H 0.330(3) 0.549(7) 0.608(3) 0.091(16) 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 126.32(5) . . ?
O3 Y1 O15 85.28(7) . . ?
O1 Y1 O15 73.61(7) . . ?
O3 Y1 O13 80.81(6) . . ?
O1 Y1 O13 86.65(6) . . ?
O15 Y1 O13 142.04(7) . . ?
O3 Y1 O14 85.27(6) . . ?
O1 Y1 O14 139.62(7) . . ?
O15 Y1 O14 140.62(7) . . ?
O13 Y1 O14 73.19(6) . . ?
O3 Y1 O9 121.86(5) . 2_556 ?
O1 Y1 O9 101.36(5) . 2_556 ?
O15 Y1 O9 77.79(6) . 2_556 ?
O13 Y1 O9 138.90(6) . 2_556 ?
O14 Y1 O9 75.15(6) . 2_556 ?
O3 Y1 O2 146.94(5) . 2_546 ?
O1 Y1 O2 72.72(5) . 2_546 ?
O15 Y1 O2 127.73(7) . 2_546 ?
O13 Y1 O2 73.14(6) . 2_546 ?
O14 Y1 O2 68.12(6) . 2_546 ?
O9 Y1 O2 71.13(5) 2_556 2_546 ?
O3 Y1 N1 63.45(6) . . ?
O1 Y1 N1 63.06(6) . . ?
O15 Y1 N1 70.77(6) . . ?
O13 Y1 N1 71.40(6) . . ?
O14 Y1 N1 135.60(6) . . ?
O9 Y1 N1 147.70(6) 2_556 . ?
O2 Y1 N1 123.76(5) 2_546 . ?
O3 Y1 O10 70.67(5) . 2_556 ?
O1 Y1 O10 138.92(6) . 2_556 ?
O15 Y1 O10 71.02(6) . 2_556 ?
O13 Y1 O10 134.42(6) . 2_556 ?
O14 Y1 O10 69.77(6) . 2_556 ?
O9 Y1 O10 51.20(5) 2_556 2_556 ?
O2 Y1 O10 114.71(5) 2_546 2_556 ?
N1 Y1 O10 121.37(6) . 2_556 ?
O3 Y1 C13 96.23(6) . 2_556 ?
O1 Y1 C13 123.32(6) . 2_556 ?
O15 Y1 C13 75.01(7) . 2_556 ?
O13 Y1 C13 141.36(6) . 2_556 ?
O14 Y1 C13 68.17(6) . 2_556 ?
O9 Y1 C13 25.69(6) 2_556 2_556 ?
O2 Y1 C13 91.80(6) 2_546 2_556 ?
N1 Y1 C13 141.12(6) . 2_556 ?
O10 Y1 C13 25.71(6) 2_556 2_556 ?
O7 Y2 O5 137.65(6) . . ?
O7 Y2 O16 94.11(7) . . ?
O5 Y2 O16 79.65(6) . . ?
O7 Y2 O6 148.23(6) . 3_676 ?
O5 Y2 O6 73.53(6) . 3_676 ?
O16 Y2 O6 98.95(7) . 3_676 ?
O7 Y2 O12 91.27(6) . 2 ?
O5 Y2 O12 82.79(6) . 2 ?
O16 Y2 O12 159.11(6) . 2 ?
O6 Y2 O12 86.74(6) 3_676 2 ?
O7 Y2 O8 76.74(6) . 2 ?
O5 Y2 O8 137.59(6) . 2 ?
O16 Y2 O8 72.61(6) . 2 ?
O6 Y2 O8 79.75(6) 3_676 2 ?
O12 Y2 O8 128.28(5) 2 2 ?
O7 Y2 O17 66.85(6) . . ?
O5 Y2 O17 70.81(6) . . ?
O16 Y2 O17 82.33(7) . . ?
O6 Y2 O17 143.47(6) 3_676 . ?
O12 Y2 O17 81.28(6) 2 . ?
O8 Y2 O17 133.77(6) 2 . ?
O7 Y2 N2 73.69(6) . 2 ?
O5 Y2 N2 136.28(6) . 2 ?
O16 Y2 N2 137.05(6) . 2 ?
O6 Y2 N2 77.06(6) 3_676 2 ?
O12 Y2 N2 63.77(5) 2 2 ?
O8 Y2 N2 64.56(6) 2 2 ?
O17 Y2 N2 125.87(6) . 2 ?
O2 C1 O1 125.4(2) . . ?
O2 C1 C2 119.8(2) . . ?
O1 C1 C2 114.73(19) . . ?
N1 C2 C3 122.3(2) . . ?
N1 C2 C1 113.13(19) . . ?
C3 C2 C1 124.52(19) . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 H3 122.0(16) . . ?
C4 C3 H3 119.8(16) . . ?
C3 C4 C6 119.6(2) . . ?
C3 C4 C5 120.66(19) . . ?
C6 C4 C5 119.75(19) . . ?
O5 C5 O6 126.0(2) . . ?
O5 C5 C4 116.71(19) . . ?
O6 C5 C4 117.24(19) . . ?
C7 C6 C4 118.2(2) . . ?
C7 C6 H6 120.0(16) . . ?
C4 C6 H6 121.6(16) . . ?
N1 C7 C6 122.1(2) . . ?
N1 C7 C8 113.60(19) . . ?
C6 C7 C8 124.3(2) . . ?
O4 C8 O3 125.6(2) . . ?
O4 C8 C7 119.5(2) . . ?
O3 C8 C7 114.91(19) . . ?
O8 C9 O7 126.0(2) . . ?
O8 C9 C10 117.18(19) . . ?
O7 C9 C10 116.9(2) . . ?
N2 C10 C11 122.3(2) . . ?
N2 C10 C9 113.49(19) . . ?
C11 C10 C9 124.21(19) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 121.0(16) . . ?
C12 C11 H11 120.5(16) . . ?
C11 C12 C14 119.4(2) . . ?
C11 C12 C13 120.63(19) . . ?
C14 C12 C13 119.9(2) . . ?
O10 C13 O9 121.4(2) . . ?
O10 C13 C12 119.46(19) . . ?
O9 C13 C12 119.0(2) . . ?
O10 C13 Y1 63.00(12) . 2_546 ?
O9 C13 Y1 59.15(11) . 2_546 ?
C12 C13 Y1 168.10(15) . 2_546 ?
C15 C14 C12 118.3(2) . . ?
C15 C14 H14 119.0(15) . . ?
C12 C14 H14 122.7(15) . . ?
N2 C15 C14 122.1(2) . . ?
N2 C15 C16 113.50(19) . . ?
C14 C15 C16 124.4(2) . . ?
O11 C16 O12 125.3(2) . . ?
O11 C16 C15 120.0(2) . . ?
O12 C16 C15 114.70(19) . . ?
C1 O1 Y1 127.15(14) . . ?
C1 O2 Y1 136.89(15) . 2_556 ?
C8 O3 Y1 127.31(14) . . ?
C5 O5 Y2 170.34(16) . . ?
C5 O6 Y2 127.29(13) . 3_676 ?
C9 O7 Y2 150.06(16) . . ?
C9 O8 Y2 124.92(15) . 2_545 ?
C13 O9 Y1 95.15(13) . 2_546 ?
C13 O10 Y1 91.29(13) . 2_546 ?
C16 O12 Y2 127.06(14) . 2_545 ?
Y1 O13 H13A 112(2) . . ?
Y1 O13 H13B 126(2) . . ?
H13A O13 H13B 104(3) . . ?
Y1 O14 H14A 112(3) . . ?
Y1 O14 H14B 124(2) . . ?
H14A O14 H14B 103(3) . . ?
Y1 O15 H15A 119(3) . . ?
Y1 O15 H15B 127(4) . . ?
H15A O15 H15B 113(5) . . ?
Y2 O16 H16A 122(2) . . ?
Y2 O16 H16B 120(3) . . ?
H16A O16 H16B 105(3) . . ?
Y2 O17 H17A 126(2) . . ?
Y2 O17 H17B 122(3) . . ?
H17A O17 H17B 104(3) . . ?
H18A O18 H18B 100(4) . . ?
C2 N1 C7 119.45(19) . . ?
C2 N1 Y1 120.37(14) . . ?
C7 N1 Y1 119.47(14) . . ?
C10 N2 C15 119.36(19) . . ?
C10 N2 Y2 119.63(14) . 2_545 ?
C15 N2 Y2 120.94(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 2.3892(16) . ?
Y1 O1 2.4045(16) . ?
Y1 O15 2.4202(18) . ?
Y1 O13 2.4402(17) . ?
Y1 O14 2.4441(18) . ?
Y1 O9 2.4926(16) 2_556 ?
Y1 O2 2.5110(16) 2_546 ?
Y1 N1 2.5413(19) . ?
Y1 O10 2.5771(17) 2_556 ?
Y1 C13 2.892(2) 2_556 ?
Y2 O7 2.3404(16) . ?
Y2 O5 2.3573(16) . ?
Y2 O16 2.3598(19) . ?
Y2 O6 2.3939(16) 3_676 ?
Y2 O12 2.3926(16) 2 ?
Y2 O8 2.4051(16) 2 ?
Y2 O17 2.4376(18) . ?
Y2 N2 2.5070(18) 2 ?
C1 O2 1.242(3) . ?
C1 O1 1.274(3) . ?
C1 C2 1.514(3) . ?
C2 N1 1.334(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.96(3) . ?
C4 C6 1.396(3) . ?
C4 C5 1.511(3) . ?
C5 O5 1.239(3) . ?
C5 O6 1.267(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.97(3) . ?
C7 N1 1.341(3) . ?
C7 C8 1.510(3) . ?
C8 O4 1.227(3) . ?
C8 O3 1.281(3) . ?
C9 O8 1.247(3) . ?
C9 O7 1.254(3) . ?
C9 C10 1.519(3) . ?
C10 N2 1.339(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.93(3) . ?
C12 C14 1.393(3) . ?
C12 C13 1.509(3) . ?
C13 O10 1.255(3) . ?
C13 O9 1.259(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.95(3) . ?
C15 N2 1.338(3) . ?
C15 C16 1.523(3) . ?
C16 O11 1.233(3) . ?
C16 O12 1.275(3) . ?
O13 H13A 0.97(4) . ?
O13 H13B 0.89(4) . ?
O14 H14A 0.75(4) . ?
O14 H14B 0.96(4) . ?
O15 H15A 0.91(5) . ?
O15 H15B 0.76(5) . ?
O16 H16A 0.92(4) . ?
O16 H16B 0.79(4) . ?
O17 H17A 0.86(4) . ?
O17 H17B 0.85(4) . ?
O18 H18A 0.87(4) . ?
O18 H18B 0.86(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 165.7(2) . . . . ?
O1 C1 C2 N1 -14.1(3) . . . . ?
O2 C1 C2 C3 -17.1(3) . . . . ?
O1 C1 C2 C3 163.1(2) . . . . ?
N1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -177.94(19) . . . . ?
C2 C3 C4 C6 -4.0(3) . . . . ?
C2 C3 C4 C5 173.91(19) . . . . ?
C3 C4 C5 O5 -42.0(3) . . . . ?
C6 C4 C5 O5 135.9(2) . . . . ?
C3 C4 C5 O6 140.5(2) . . . . ?
C6 C4 C5 O6 -41.6(3) . . . . ?
C3 C4 C6 C7 4.8(3) . . . . ?
C5 C4 C6 C7 -173.09(19) . . . . ?
C4 C6 C7 N1 -0.8(3) . . . . ?
C4 C6 C7 C8 178.4(2) . . . . ?
N1 C7 C8 O4 -170.1(2) . . . . ?
C6 C7 C8 O4 10.7(3) . . . . ?
N1 C7 C8 O3 10.4(3) . . . . ?
C6 C7 C8 O3 -168.8(2) . . . . ?
O8 C9 C10 N2 -1.2(3) . . . . ?
O7 C9 C10 N2 178.95(19) . . . . ?
O8 C9 C10 C11 178.8(2) . . . . ?
O7 C9 C10 C11 -1.1(3) . . . . ?
N2 C10 C11 C12 -2.5(3) . . . . ?
C9 C10 C11 C12 177.5(2) . . . . ?
C10 C11 C12 C14 0.8(3) . . . . ?
C10 C11 C12 C13 178.0(2) . . . . ?
C11 C12 C13 O10 168.1(2) . . . . ?
C14 C12 C13 O10 -14.8(3) . . . . ?
C11 C12 C13 O9 -15.3(3) . . . . ?
C14 C12 C13 O9 161.9(2) . . . . ?
C11 C12 C13 Y1 -93.2(8) . . . 2_546 ?
C14 C12 C13 Y1 84.0(8) . . . 2_546 ?
C11 C12 C14 C15 1.9(3) . . . . ?
C13 C12 C14 C15 -175.29(19) . . . . ?
C12 C14 C15 N2 -3.2(3) . . . . ?
C12 C14 C15 C16 176.90(19) . . . . ?
N2 C15 C16 O11 -179.87(19) . . . . ?
C14 C15 C16 O11 0.1(3) . . . . ?
N2 C15 C16 O12 0.4(3) . . . . ?
C14 C15 C16 O12 -179.7(2) . . . . ?
O2 C1 O1 Y1 -169.41(16) . . . . ?
C2 C1 O1 Y1 10.4(3) . . . . ?
O1 C1 O2 Y1 1.2(4) . . . 2_556 ?
C2 C1 O2 Y1 -178.58(14) . . . 2_556 ?
O4 C8 O3 Y1 177.77(18) . . . . ?
C7 C8 O3 Y1 -2.7(3) . . . . ?
O5 C5 O6 Y2 97.0(2) . . . 3_676 ?
C4 C5 O6 Y2 -85.8(2) . . . 3_676 ?
O8 C9 O7 Y2 91.5(4) . . . . ?
C10 C9 O7 Y2 -88.7(3) . . . . ?
O7 C9 O8 Y2 176.95(17) . . . 2_545 ?
C10 C9 O8 Y2 -2.8(3) . . . 2_545 ?
O10 C13 O9 Y1 10.2(2) . . . 2_546 ?
C12 C13 O9 Y1 -166.41(17) . . . 2_546 ?
O9 C13 O10 Y1 -9.8(2) . . . 2_546 ?
C12 C13 O10 Y1 166.78(18) . . . 2_546 ?
O11 C16 O12 Y2 -178.54(16) . . . 2_545 ?
C15 C16 O12 Y2 1.2(3) . . . 2_545 ?
C3 C2 N1 C7 5.1(3) . . . . ?
C1 C2 N1 C7 -177.62(18) . . . . ?
C3 C2 N1 Y1 -165.14(16) . . . . ?
C1 C2 N1 Y1 12.1(2) . . . . ?
C6 C7 N1 C2 -4.2(3) . . . . ?
C8 C7 N1 C2 176.56(18) . . . . ?
C6 C7 N1 Y1 166.16(16) . . . . ?
C8 C7 N1 Y1 -13.1(2) . . . . ?
C11 C10 N2 C15 1.3(3) . . . . ?
C9 C10 N2 C15 -178.71(18) . . . . ?
C11 C10 N2 Y2 -175.58(16) . . . 2_545 ?
C9 C10 N2 Y2 4.4(2) . . . 2_545 ?
C14 C15 N2 C10 1.6(3) . . . . ?
C16 C15 N2 C10 -178.47(18) . . . . ?
C14 C15 N2 Y2 178.44(15) . . . 2_545 ?
C16 C15 N2 Y2 -1.6(2) . . . 2_545 ?
