#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705628.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_7705628
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 Eu1.32 N2 O18 Y0.68'
_chemical_formula_weight         785.43
_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                 112.0906(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3854(4)
_cell_length_b                   6.9070(2)
_cell_length_c                   18.5103(5)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.95
_cell_volume                     2178.03(10)
_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      303(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.987
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_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            24499
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.180
_exptl_absorpt_coefficient_mu    5.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1518.8
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0150
_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)+(0.0015P)²+1.5988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4708
_reflns_number_total             4975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC9
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705628
_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 0.37346(2) 0.72300(2) 0.87758(2) 0.01058(4) Uani 0.261(3) 1 d . . P . .
Eu1 Eu 0.37346(2) 0.72300(2) 0.87758(2) 0.01058(4) Uani 0.739(3) 1 d . . P . .
Y2 Y 0.37517(2) 0.75170(2) 0.39642(2) 0.01139(4) Uani 0.418(3) 1 d . . P . .
Eu2 Eu 0.37517(2) 0.75170(2) 0.39642(2) 0.01139(4) Uani 0.582(3) 1 d . . P . .
C1 C 0.30303(11) 0.9653(3) 0.70993(11) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.38360(10) 0.9119(2) 0.71107(11) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.40692(11) 0.9335(3) 0.64847(11) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.48204(11) 0.8720(2) 0.65742(11) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.50798(10) 0.8729(2) 0.58900(10) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.53249(11) 0.8025(3) 0.72964(11) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.50374(10) 0.7842(2) 0.78852(11) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.55054(11) 0.7062(3) 0.86900(11) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.24711(11) 0.4186(3) 0.27127(11) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.18066(11) 0.3529(3) 0.29500(11) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.18280(12) 0.3618(3) 0.37051(11) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.11655(11) 0.3041(3) 0.38419(10) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.11651(11) 0.3044(3) 0.46580(11) 0.0181(4) Uani 1 1 d . . . . .
C14 C 0.05115(11) 0.2368(2) 0.32232(11) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.05519(11) 0.2250(2) 0.24896(11) 0.0153(3) Uani 1 1 d . . . . .
C16 C -0.00941(10) 0.1458(2) 0.17671(11) 0.0158(3) Uani 1 1 d . . . . .
O1 O 0.28625(8) 0.8911(2) 0.76464(8) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.25992(8) 1.07387(19) 0.65807(8) 0.0215(3) Uani 1 1 d . . . . .
O3 O 0.51052(8) 0.6699(2) 0.91106(8) 0.0217(3) Uani 1 1 d . . . . .
O4 O 0.62165(8) 0.6827(2) 0.88907(9) 0.0309(3) Uani 1 1 d . . . . .
O5 O 0.45971(8) 0.8156(2) 0.52572(8) 0.0249(3) Uani 1 1 d . . . . .
O6 O 0.57771(8) 0.92522(19) 0.60218(8) 0.0207(3) Uani 1 1 d . . . . .
O7 O 0.30674(8) 0.4875(2) 0.32361(8) 0.0239(3) Uani 1 1 d . . . . .
O8 O 0.23751(8) 0.3988(2) 0.20095(8) 0.0260(3) Uani 1 1 d . . . . .
O9 O 0.18103(8) 0.3166(2) 0.52287(8) 0.0236(3) Uani 1 1 d . . . . .
O10 O 0.05296(8) 0.2838(2) 0.47549(8) 0.0246(3) Uani 1 1 d . . . . .
O11 O -0.07127(8) 0.0867(2) 0.18079(8) 0.0233(3) Uani 1 1 d . . . . .
O12 O 0.00590(8) 0.1461(2) 0.11513(8) 0.0224(3) Uani 1 1 d . . . . .
O13 O 0.36662(9) 0.4536(2) 0.79033(9) 0.0247(3) Uani 1 1 d . . . . .
O14 O 0.37777(11) 0.4265(2) 0.95095(9) 0.0261(3) Uani 1 1 d . . . . .
O15 O 0.40774(11) 1.0615(2) 0.89822(11) 0.0307(4) Uani 1 1 d . . . . .
O16 O 0.28256(10) 0.8105(3) 0.45377(10) 0.0308(4) Uani 1 1 d . . . . .
O17 O 0.39566(10) 0.4553(2) 0.47241(9) 0.0270(3) Uani 1 1 d . . . . .
O18 O 0.28780(12) 0.6088(3) 0.58017(11) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.42998(9) 0.8324(2) 0.77838(9) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.11842(9) 0.2840(2) 0.23587(9) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.3742(13) 0.989(3) 0.6006(14) 0.027(6) Uiso 1 1 d . . . . .
H6 H 0.5877(13) 0.757(3) 0.7382(13) 0.017(5) Uiso 1 1 d . . . . .
H11 H 0.2279(14) 0.406(3) 0.4108(14) 0.024(6) Uiso 1 1 d . . . . .
H13A H 0.3874(18) 0.449(4) 0.7569(18) 0.050(9) Uiso 1 1 d . . . . .
H13B H 0.3140(19) 0.421(4) 0.7629(18) 0.056(9) Uiso 1 1 d . . . . .
H14 H 0.0059(14) 0.196(3) 0.3297(14) 0.028(6) Uiso 1 1 d . . . . .
H14A H 0.341(2) 0.405(5) 0.957(2) 0.070(12) Uiso 1 1 d . . . . .
H14B H 0.415(2) 0.402(5) 0.999(2) 0.087(13) Uiso 1 1 d . . . . .
H15A H 0.378(2) 1.153(7) 0.880(2) 0.089(14) Uiso 1 1 d . . . . .
H15B H 0.455(2) 1.101(5) 0.928(2) 0.082(12) Uiso 1 1 d . . . . .
H16A H 0.241(2) 0.819(5) 0.428(2) 0.069(12) Uiso 1 1 d . . . . .
H16B H 0.282(2) 0.744(4) 0.497(2) 0.062(10) Uiso 1 1 d . . . . .
H17A H 0.3914(18) 0.349(5) 0.4497(19) 0.053(9) Uiso 1 1 d . . . . .
H17B H 0.431(2) 0.444(5) 0.519(2) 0.064(10) Uiso 1 1 d . . . . .
H18A H 0.253(2) 0.510(5) 0.561(2) 0.069(10) Uiso 1 1 d . . . . .
H18B H 0.330(3) 0.549(7) 0.610(3) 0.116(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 126.48(4) . . ?
O3 Y1 O15 85.43(6) . . ?
O1 Y1 O15 73.66(6) . . ?
O3 Y1 O13 80.85(5) . . ?
O1 Y1 O13 86.62(5) . . ?
O15 Y1 O13 142.19(6) . . ?
O3 Y1 O14 85.21(5) . . ?
O1 Y1 O14 139.54(6) . . ?
O15 Y1 O14 140.55(6) . . ?
O13 Y1 O14 73.19(5) . . ?
O3 Y1 O9 121.80(5) . 2_556 ?
O1 Y1 O9 101.29(5) . 2_556 ?
O15 Y1 O9 77.60(5) . 2_556 ?
O13 Y1 O9 138.92(5) . 2_556 ?
O14 Y1 O9 75.18(5) . 2_556 ?
O3 Y1 O2 146.89(5) . 2_546 ?
O1 Y1 O2 72.72(5) . 2_546 ?
O15 Y1 O2 127.62(5) . 2_546 ?
O13 Y1 O2 73.16(5) . 2_546 ?
O14 Y1 O2 68.04(5) . 2_546 ?
O9 Y1 O2 71.09(5) 2_556 2_546 ?
O3 Y1 N1 63.55(5) . . ?
O1 Y1 N1 63.12(5) . . ?
O15 Y1 N1 70.92(5) . . ?
O13 Y1 N1 71.41(5) . . ?
O14 Y1 N1 135.61(5) . . ?
O9 Y1 N1 147.66(5) 2_556 . ?
O2 Y1 N1 123.84(5) 2_546 . ?
O3 Y1 O10 70.53(5) . 2_556 ?
O1 Y1 O10 138.93(5) . 2_556 ?
O15 Y1 O10 70.91(5) . 2_556 ?
O13 Y1 O10 134.44(5) . 2_556 ?
O14 Y1 O10 69.83(5) . 2_556 ?
O9 Y1 O10 51.27(4) 2_556 2_556 ?
O2 Y1 O10 114.71(4) 2_546 2_556 ?
N1 Y1 O10 121.29(5) . 2_556 ?
O3 Y1 C13 96.12(5) . 2_556 ?
O1 Y1 C13 123.30(5) . 2_556 ?
O15 Y1 C13 74.84(6) . 2_556 ?
O13 Y1 C13 141.40(5) . 2_556 ?
O14 Y1 C13 68.21(5) . 2_556 ?
O9 Y1 C13 25.74(5) 2_556 2_556 ?
O2 Y1 C13 91.78(5) 2_546 2_556 ?
N1 Y1 C13 141.07(5) . 2_556 ?
O10 Y1 C13 25.73(5) 2_556 2_556 ?
O7 Y2 O5 137.71(5) . . ?
O7 Y2 O16 94.07(6) . . ?
O5 Y2 O16 79.76(6) . . ?
O7 Y2 O12 91.29(5) . 2 ?
O5 Y2 O12 82.63(5) . 2 ?
O16 Y2 O12 159.00(5) . 2 ?
O7 Y2 O6 148.22(5) . 3_676 ?
O5 Y2 O6 73.49(5) . 3_676 ?
O16 Y2 O6 98.89(5) . 3_676 ?
O12 Y2 O6 86.90(5) 2 3_676 ?
O7 Y2 O8 76.81(5) . 2 ?
O5 Y2 O8 137.50(5) . 2 ?
O16 Y2 O8 72.51(5) . 2 ?
O12 Y2 O8 128.49(5) 2 2 ?
O6 Y2 O8 79.63(5) 3_676 2 ?
O7 Y2 O17 66.96(5) . . ?
O5 Y2 O17 70.75(5) . . ?
O16 Y2 O17 82.27(6) . . ?
O12 Y2 O17 81.19(5) 2 . ?
O6 Y2 O17 143.42(5) 3_676 . ?
O8 Y2 O17 133.84(5) 2 . ?
O7 Y2 N2 73.67(5) . 2 ?
O5 Y2 N2 136.16(5) . 2 ?
O16 Y2 N2 137.11(6) . 2 ?
O12 Y2 N2 63.82(5) 2 2 ?
O6 Y2 N2 77.14(5) 3_676 2 ?
O8 Y2 N2 64.73(5) 2 2 ?
O17 Y2 N2 125.90(5) . 2 ?
O2 C1 O1 125.72(17) . . ?
O2 C1 C2 119.57(16) . . ?
O1 C1 C2 114.71(15) . . ?
N1 C2 C3 122.33(16) . . ?
N1 C2 C1 112.96(16) . . ?
C3 C2 C1 124.65(16) . . ?
C2 C3 C4 118.14(17) . . ?
C2 C3 H3 122.7(14) . . ?
C4 C3 H3 119.2(14) . . ?
C3 C4 C6 119.40(17) . . ?
C3 C4 C5 120.65(16) . . ?
C6 C4 C5 119.91(16) . . ?
O5 C5 O6 126.01(17) . . ?
O5 C5 C4 116.83(16) . . ?
O6 C5 C4 117.11(16) . . ?
C7 C6 C4 118.21(17) . . ?
C7 C6 H6 120.2(13) . . ?
C4 C6 H6 121.4(13) . . ?
N1 C7 C6 122.23(17) . . ?
N1 C7 C8 113.43(15) . . ?
C6 C7 C8 124.33(16) . . ?
O4 C8 O3 125.43(18) . . ?
O4 C8 C7 119.46(17) . . ?
O3 C8 C7 115.11(15) . . ?
O7 C9 O8 125.83(18) . . ?
O7 C9 C10 117.15(17) . . ?
O8 C9 C10 117.02(16) . . ?
N2 C10 C11 122.15(17) . . ?
N2 C10 C9 113.83(16) . . ?
C11 C10 C9 124.01(17) . . ?
C10 C11 C12 118.43(18) . . ?
C10 C11 H11 120.1(14) . . ?
C12 C11 H11 121.5(14) . . ?
C14 C12 C11 119.35(17) . . ?
C14 C12 C13 119.86(16) . . ?
C11 C12 C13 120.72(17) . . ?
O10 C13 O9 121.41(17) . . ?
O10 C13 C12 119.56(17) . . ?
O9 C13 C12 118.95(16) . . ?
O10 C13 Y1 63.01(10) . 2_546 ?
O9 C13 Y1 59.15(9) . 2_546 ?
C12 C13 Y1 168.18(12) . 2_546 ?
C15 C14 C12 118.44(17) . . ?
C15 C14 H14 120.1(15) . . ?
C12 C14 H14 121.4(15) . . ?
N2 C15 C14 121.92(17) . . ?
N2 C15 C16 113.32(16) . . ?
C14 C15 C16 124.76(16) . . ?
O11 C16 O12 124.99(17) . . ?
O11 C16 C15 119.86(16) . . ?
O12 C16 C15 115.16(15) . . ?
C1 O1 Y1 127.26(12) . . ?
C1 O2 Y1 136.76(12) . 2_556 ?
C8 O3 Y1 127.15(12) . . ?
C5 O5 Y2 170.31(13) . . ?
C5 O6 Y2 127.31(11) . 3_676 ?
C9 O7 Y2 150.26(13) . . ?
C9 O8 Y2 124.79(12) . 2_545 ?
C13 O9 Y1 95.11(11) . 2_546 ?
C13 O10 Y1 91.26(11) . 2_546 ?
C16 O12 Y2 126.77(11) . 2_545 ?
Y1 O13 H13A 126(2) . . ?
Y1 O13 H13B 109.1(18) . . ?
H13A O13 H13B 105(3) . . ?
Y1 O14 H14A 114(3) . . ?
Y1 O14 H14B 123(2) . . ?
H14A O14 H14B 103(3) . . ?
Y1 O15 H15A 126(3) . . ?
Y1 O15 H15B 122(2) . . ?
H15A O15 H15B 111(4) . . ?
Y2 O16 H16A 118(3) . . ?
Y2 O16 H16B 123(2) . . ?
H16A O16 H16B 105(3) . . ?
Y2 O17 H17A 119(2) . . ?
Y2 O17 H17B 124(2) . . ?
H17A O17 H17B 108(3) . . ?
H18A O18 H18B 103(3) . . ?
C2 N1 C7 119.38(16) . . ?
C2 N1 Y1 120.37(11) . . ?
C7 N1 Y1 119.51(12) . . ?
C15 N2 C10 119.63(16) . . ?
C15 N2 Y2 120.90(12) . 2_545 ?
C10 N2 Y2 119.40(12) . 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 2.3861(13) . ?
Y1 O1 2.4018(13) . ?
Y1 O15 2.4142(15) . ?
Y1 O13 2.4360(14) . ?
Y1 O14 2.4422(15) . ?
Y1 O9 2.4912(14) 2_556 ?
Y1 O2 2.5085(13) 2_546 ?
Y1 N1 2.5410(15) . ?
Y1 O10 2.5760(14) 2_556 ?
Y1 C13 2.8901(18) 2_556 ?
Y2 O7 2.3352(13) . ?
Y2 O5 2.3541(14) . ?
Y2 O16 2.3560(15) . ?
Y2 O12 2.3896(13) 2 ?
Y2 O6 2.3904(13) 3_676 ?
Y2 O8 2.4008(14) 2 ?
Y2 O17 2.4316(15) . ?
Y2 N2 2.5054(15) 2 ?
C1 O2 1.241(2) . ?
C1 O1 1.272(2) . ?
C1 C2 1.519(2) . ?
C2 N1 1.335(2) . ?
C2 C3 1.386(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.94(2) . ?
C4 C6 1.395(3) . ?
C4 C5 1.512(2) . ?
C5 O5 1.238(2) . ?
C5 O6 1.264(2) . ?
C6 C7 1.385(3) . ?
C6 H6 1.02(2) . ?
C7 N1 1.339(2) . ?
C7 C8 1.512(2) . ?
C8 O4 1.228(2) . ?
C8 O3 1.281(2) . ?
C9 O7 1.252(2) . ?
C9 O8 1.254(2) . ?
C9 C10 1.515(3) . ?
C10 N2 1.339(2) . ?
C10 C11 1.385(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.93(2) . ?
C12 C14 1.392(3) . ?
C12 C13 1.511(2) . ?
C13 O10 1.255(2) . ?
C13 O9 1.260(2) . ?
C14 C15 1.390(3) . ?
C14 H14 0.94(2) . ?
C15 N2 1.337(2) . ?
C15 C16 1.518(2) . ?
C16 O11 1.237(2) . ?
C16 O12 1.273(2) . ?
O13 H13A 0.84(3) . ?
O13 H13B 0.93(3) . ?
O14 H14A 0.74(4) . ?
O14 H14B 0.91(4) . ?
O15 H15A 0.82(4) . ?
O15 H15B 0.88(4) . ?
O16 H16A 0.74(4) . ?
O16 H16B 0.93(4) . ?
O17 H17A 0.84(3) . ?
O17 H17B 0.87(4) . ?
O18 H18A 0.91(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 165.72(17) . . . . ?
O1 C1 C2 N1 -14.2(2) . . . . ?
O2 C1 C2 C3 -17.1(3) . . . . ?
O1 C1 C2 C3 163.03(17) . . . . ?
N1 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -177.93(16) . . . . ?
C2 C3 C4 C6 -3.9(3) . . . . ?
C2 C3 C4 C5 173.76(16) . . . . ?
C3 C4 C5 O5 -41.9(2) . . . . ?
C6 C4 C5 O5 135.67(18) . . . . ?
C3 C4 C5 O6 140.49(17) . . . . ?
C6 C4 C5 O6 -41.9(2) . . . . ?
C3 C4 C6 C7 4.6(3) . . . . ?
C5 C4 C6 C7 -173.04(16) . . . . ?
C4 C6 C7 N1 -0.6(3) . . . . ?
C4 C6 C7 C8 178.31(16) . . . . ?
N1 C7 C8 O4 -169.84(17) . . . . ?
C6 C7 C8 O4 11.2(3) . . . . ?
N1 C7 C8 O3 10.2(2) . . . . ?
C6 C7 C8 O3 -168.83(17) . . . . ?
O7 C9 C10 N2 178.94(16) . . . . ?
O8 C9 C10 N2 -1.2(2) . . . . ?
O7 C9 C10 C11 -1.1(3) . . . . ?
O8 C9 C10 C11 178.76(18) . . . . ?
N2 C10 C11 C12 -2.6(3) . . . . ?
C9 C10 C11 C12 177.44(17) . . . . ?
C10 C11 C12 C14 1.0(3) . . . . ?
C10 C11 C12 C13 177.95(16) . . . . ?
C14 C12 C13 O10 -15.0(3) . . . . ?
C11 C12 C13 O10 168.02(18) . . . . ?
C14 C12 C13 O9 161.74(17) . . . . ?
C11 C12 C13 O9 -15.2(3) . . . . ?
C14 C12 C13 Y1 84.3(7) . . . 2_546 ?
C11 C12 C13 Y1 -92.6(6) . . . 2_546 ?
C11 C12 C14 C15 1.6(3) . . . . ?
C13 C12 C14 C15 -175.35(16) . . . . ?
C12 C14 C15 N2 -2.9(3) . . . . ?
C12 C14 C15 C16 176.89(16) . . . . ?
N2 C15 C16 O11 -179.80(16) . . . . ?
C14 C15 C16 O11 0.4(3) . . . . ?
N2 C15 C16 O12 0.3(2) . . . . ?
C14 C15 C16 O12 -179.50(17) . . . . ?
O2 C1 O1 Y1 -169.42(14) . . . . ?
C2 C1 O1 Y1 10.5(2) . . . . ?
O1 C1 O2 Y1 1.3(3) . . . 2_556 ?
C2 C1 O2 Y1 -178.55(12) . . . 2_556 ?
O4 C8 O3 Y1 177.58(15) . . . . ?
C7 C8 O3 Y1 -2.4(2) . . . . ?
O5 C5 O6 Y2 97.1(2) . . . 3_676 ?
C4 C5 O6 Y2 -85.57(18) . . . 3_676 ?
O8 C9 O7 Y2 91.6(3) . . . . ?
C10 C9 O7 Y2 -88.5(3) . . . . ?
O7 C9 O8 Y2 176.86(14) . . . 2_545 ?
C10 C9 O8 Y2 -3.0(2) . . . 2_545 ?
O10 C13 O9 Y1 10.20(19) . . . 2_546 ?
C12 C13 O9 Y1 -166.53(14) . . . 2_546 ?
O9 C13 O10 Y1 -9.82(18) . . . 2_546 ?
C12 C13 O10 Y1 166.89(15) . . . 2_546 ?
O11 C16 O12 Y2 -178.66(13) . . . 2_545 ?
C15 C16 O12 Y2 1.2(2) . . . 2_545 ?
C3 C2 N1 C7 5.0(3) . . . . ?
C1 C2 N1 C7 -177.71(15) . . . . ?
C3 C2 N1 Y1 -165.11(13) . . . . ?
C1 C2 N1 Y1 12.17(19) . . . . ?
C6 C7 N1 C2 -4.2(3) . . . . ?
C8 C7 N1 C2 176.79(15) . . . . ?
C6 C7 N1 Y1 166.00(13) . . . . ?
C8 C7 N1 Y1 -13.01(19) . . . . ?
C14 C15 N2 C10 1.4(3) . . . . ?
C16 C15 N2 C10 -178.41(15) . . . . ?
C14 C15 N2 Y2 178.26(12) . . . 2_545 ?
C16 C15 N2 Y2 -1.56(19) . . . 2_545 ?
C11 C10 N2 C15 1.4(3) . . . . ?
C9 C10 N2 C15 -178.62(15) . . . . ?
C11 C10 N2 Y2 -175.48(13) . . . 2_545 ?
C9 C10 N2 Y2 4.5(2) . . . 2_545 ?
