#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:07:15 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705631.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_7705631
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 Eu1.64 N2 O18 Y0.36'
_chemical_formula_weight         805.61
_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                 112.0386(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4125(10)
_cell_length_b                   6.9080(3)
_cell_length_c                   18.5353(10)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.95
_cell_volume                     2185.31(19)
_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 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36088
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.178
_exptl_absorpt_coefficient_mu    5.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1549
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0157
_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)+(0.0066P)²+2.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4761
_reflns_number_total             4993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03150j2.cif
_cod_data_source_block           1_CCDC12
_cod_depositor_comments
'Adding full bibliography for 7705619--7705631.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705631
_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 0.37340(2) 0.72294(2) 0.87775(2) 0.01024(4) Uani 0.149(3) 1 d . . P . .
Eu1 Eu 0.37340(2) 0.72294(2) 0.87775(2) 0.01024(4) Uani 0.851(3) 1 d . . P . .
Y2 Y 0.37509(2) 0.75107(2) 0.39648(2) 0.01098(4) Uani 0.210(3) 1 d . . P . .
Eu2 Eu 0.37509(2) 0.75107(2) 0.39648(2) 0.01098(4) Uani 0.790(3) 1 d . . P . .
C1 C 0.30304(12) 0.9651(3) 0.70982(12) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.38352(12) 0.9113(3) 0.71120(12) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.40683(13) 0.9333(3) 0.64859(13) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.48191(12) 0.8714(3) 0.65757(12) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.50801(12) 0.8729(3) 0.58930(12) 0.0152(4) Uani 1 1 d . . . . .
C6 C 0.53243(12) 0.8025(3) 0.72975(12) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.50357(12) 0.7846(3) 0.78851(12) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.55061(12) 0.7067(3) 0.86874(13) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.24749(13) 0.4172(3) 0.27142(13) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.18065(12) 0.3515(3) 0.29495(12) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.18274(13) 0.3604(3) 0.37053(13) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.11667(13) 0.3037(3) 0.38415(12) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.11647(13) 0.3048(3) 0.46556(12) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.05110(13) 0.2368(3) 0.32224(13) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.05530(12) 0.2244(3) 0.24908(13) 0.0158(4) Uani 1 1 d . . . . .
C16 C -0.00963(12) 0.1462(3) 0.17710(12) 0.0154(4) Uani 1 1 d . . . . .
O1 O 0.28622(9) 0.8914(3) 0.76455(10) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.26002(9) 1.0733(2) 0.65815(9) 0.0209(3) Uani 1 1 d . . . . .
O3 O 0.51059(9) 0.6702(2) 0.91092(9) 0.0214(3) Uani 1 1 d . . . . .
O4 O 0.62152(9) 0.6838(3) 0.88882(10) 0.0307(4) Uani 1 1 d . . . . .
O5 O 0.45952(10) 0.8161(3) 0.52615(9) 0.0246(4) Uani 1 1 d . . . . .
O6 O 0.57769(9) 0.9244(2) 0.60244(9) 0.0205(3) Uani 1 1 d . . . . .
O7 O 0.30682(9) 0.4847(3) 0.32376(9) 0.0242(4) Uani 1 1 d . . . . .
O8 O 0.23783(10) 0.3968(3) 0.20137(9) 0.0259(4) Uani 1 1 d . . . . .
O9 O 0.18107(9) 0.3168(3) 0.52251(9) 0.0232(4) Uani 1 1 d . . . . .
O10 O 0.05313(9) 0.2836(3) 0.47536(9) 0.0244(4) Uani 1 1 d . . . . .
O11 O -0.07121(9) 0.0869(3) 0.18142(10) 0.0232(4) Uani 1 1 d . . . . .
O12 O 0.00566(9) 0.1461(3) 0.11548(9) 0.0227(4) Uani 1 1 d . . . . .
O13 O 0.36672(10) 0.4525(3) 0.79070(10) 0.0247(4) Uani 1 1 d . . . . .
O14 O 0.37757(13) 0.4263(3) 0.95150(11) 0.0264(4) Uani 1 1 d . . . . .
O15 O 0.40796(13) 1.0623(3) 0.89838(13) 0.0304(4) Uani 1 1 d . . . . .
O16 O 0.28177(11) 0.8102(3) 0.45413(11) 0.0311(4) Uani 1 1 d . . . . .
O17 O 0.39560(11) 0.4535(3) 0.47278(11) 0.0273(4) Uani 1 1 d . . . . .
O18 O 0.28775(14) 0.6082(3) 0.58056(13) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.42987(10) 0.8322(3) 0.77836(10) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.11857(10) 0.2840(3) 0.23604(10) 0.0157(4) Uani 1 1 d . . . . .
H14 H 0.0049(16) 0.195(4) 0.3296(16) 0.026(7) Uiso 1 1 d . . . . .
H6 H 0.5849(16) 0.759(4) 0.7366(15) 0.020(7) Uiso 1 1 d . . . . .
H3 H 0.3737(14) 0.988(4) 0.6022(15) 0.019(7) Uiso 1 1 d . . . . .
H11 H 0.2280(15) 0.402(4) 0.4120(16) 0.019(6) Uiso 1 1 d . . . . .
H13A H 0.316(2) 0.421(5) 0.763(2) 0.048(10) Uiso 1 1 d . . . . .
H17A H 0.429(2) 0.438(5) 0.518(2) 0.045(10) Uiso 1 1 d . . . . .
H16B H 0.234(2) 0.828(6) 0.426(2) 0.061(12) Uiso 1 1 d . . . . .
H13B H 0.387(2) 0.449(5) 0.757(2) 0.048(10) Uiso 1 1 d . . . . .
H16A H 0.282(2) 0.738(6) 0.497(3) 0.069(13) Uiso 1 1 d . . . . .
H17B H 0.391(2) 0.347(6) 0.449(2) 0.052(11) Uiso 1 1 d . . . . .
H14A H 0.416(2) 0.403(6) 0.998(3) 0.068(12) Uiso 1 1 d . . . . .
H18A H 0.256(2) 0.509(6) 0.562(2) 0.067(12) Uiso 1 1 d . . . . .
H18B H 0.333(3) 0.554(7) 0.610(3) 0.097(17) Uiso 1 1 d . . . . .
H15A H 0.457(3) 1.106(7) 0.929(3) 0.107(18) Uiso 1 1 d . . . . .
H14B H 0.340(3) 0.406(7) 0.956(3) 0.084(17) Uiso 1 1 d . . . . .
H15B H 0.380(3) 1.146(8) 0.882(3) 0.095(18) 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 126.26(5) . . ?
O3 Y1 O15 85.26(7) . . ?
O1 Y1 O15 73.72(7) . . ?
O3 Y1 O13 80.79(6) . . ?
O1 Y1 O13 86.68(6) . . ?
O15 Y1 O13 142.22(7) . . ?
O3 Y1 O14 85.42(6) . . ?
O1 Y1 O14 139.59(7) . . ?
O15 Y1 O14 140.41(7) . . ?
O13 Y1 O14 73.25(6) . . ?
O3 Y1 O9 121.86(5) . 2_556 ?
O1 Y1 O9 101.42(5) . 2_556 ?
O15 Y1 O9 77.67(6) . 2_556 ?
O13 Y1 O9 138.88(6) . 2_556 ?
O14 Y1 O9 74.99(6) . 2_556 ?
O3 Y1 O2 146.91(6) . 2_546 ?
O1 Y1 O2 72.70(6) . 2_546 ?
O15 Y1 O2 127.78(7) . 2_546 ?
O13 Y1 O2 73.05(6) . 2_546 ?
O14 Y1 O2 68.06(6) . 2_546 ?
O9 Y1 O2 71.25(5) 2_556 2_546 ?
O3 Y1 N1 63.44(5) . . ?
O1 Y1 N1 63.01(5) . . ?
O15 Y1 N1 70.90(6) . . ?
O13 Y1 N1 71.44(6) . . ?
O14 Y1 N1 135.76(6) . . ?
O9 Y1 N1 147.70(6) 2_556 . ?
O2 Y1 N1 123.66(5) 2_546 . ?
O3 Y1 O10 70.64(5) . 2_556 ?
O1 Y1 O10 139.01(6) . 2_556 ?
O15 Y1 O10 70.94(7) . 2_556 ?
O13 Y1 O10 134.29(6) . 2_556 ?
O14 Y1 O10 69.67(6) . 2_556 ?
O9 Y1 O10 51.22(5) 2_556 2_556 ?
O2 Y1 O10 114.80(5) 2_546 2_556 ?
N1 Y1 O10 121.38(6) . 2_556 ?
O3 Y1 C13 96.17(6) . 2_556 ?
O1 Y1 C13 123.38(6) . 2_556 ?
O15 Y1 C13 74.82(7) . 2_556 ?
O13 Y1 C13 141.33(6) . 2_556 ?
O14 Y1 C13 68.08(6) . 2_556 ?
O9 Y1 C13 25.74(6) 2_556 2_556 ?
O2 Y1 C13 91.98(6) 2_546 2_556 ?
N1 Y1 C13 141.06(6) . 2_556 ?
O10 Y1 C13 25.67(6) 2_556 2_556 ?
O7 Y2 O5 137.62(6) . . ?
O7 Y2 O16 94.08(7) . . ?
O5 Y2 O16 79.67(6) . . ?
O7 Y2 O12 91.23(6) . 2 ?
O5 Y2 O12 82.87(6) . 2 ?
O16 Y2 O12 159.22(6) . 2 ?
O7 Y2 O6 148.27(6) . 3_676 ?
O5 Y2 O6 73.52(6) . 3_676 ?
O16 Y2 O6 99.01(7) . 3_676 ?
O12 Y2 O6 86.67(6) 2 3_676 ?
O7 Y2 O8 76.72(6) . 2 ?
O5 Y2 O8 137.64(6) . 2 ?
O16 Y2 O8 72.60(6) . 2 ?
O12 Y2 O8 128.17(5) 2 2 ?
O6 Y2 O8 79.83(6) 3_676 2 ?
O7 Y2 O17 66.80(6) . . ?
O5 Y2 O17 70.82(6) . . ?
O16 Y2 O17 82.24(7) . . ?
O12 Y2 O17 81.44(6) 2 . ?
O6 Y2 O17 143.49(6) 3_676 . ?
O8 Y2 O17 133.65(6) 2 . ?
O7 Y2 N2 73.80(6) . 2 ?
O5 Y2 N2 136.25(6) . 2 ?
O16 Y2 N2 136.98(6) . 2 ?
O12 Y2 N2 63.73(6) 2 2 ?
O6 Y2 N2 76.95(6) 3_676 2 ?
O8 Y2 N2 64.50(6) 2 2 ?
O17 Y2 N2 126.04(6) . 2 ?
O2 C1 O1 125.6(2) . . ?
O2 C1 C2 119.86(19) . . ?
O1 C1 C2 114.59(18) . . ?
N1 C2 C3 122.33(19) . . ?
N1 C2 C1 113.24(18) . . ?
C3 C2 C1 124.38(19) . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 H3 121.1(16) . . ?
C4 C3 H3 120.9(16) . . ?
C6 C4 C3 119.5(2) . . ?
C6 C4 C5 119.83(19) . . ?
C3 C4 C5 120.62(19) . . ?
O5 C5 O6 126.2(2) . . ?
O5 C5 C4 116.45(19) . . ?
O6 C5 C4 117.30(19) . . ?
C7 C6 C4 118.03(19) . . ?
C7 C6 H6 121.7(16) . . ?
C4 C6 H6 120.1(16) . . ?
N1 C7 C6 122.3(2) . . ?
N1 C7 C8 113.71(18) . . ?
C6 C7 C8 123.93(19) . . ?
O4 C8 O3 125.3(2) . . ?
O4 C8 C7 119.8(2) . . ?
O3 C8 C7 114.89(18) . . ?
O7 C9 O8 126.3(2) . . ?
O7 C9 C10 117.1(2) . . ?
O8 C9 C10 116.68(19) . . ?
N2 C10 C11 122.2(2) . . ?
N2 C10 C9 113.98(19) . . ?
C11 C10 C9 123.85(19) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 121.3(16) . . ?
C12 C11 H11 120.2(16) . . ?
C11 C12 C14 119.4(2) . . ?
C11 C12 C13 120.73(19) . . ?
C14 C12 C13 119.84(19) . . ?
O10 C13 O9 121.5(2) . . ?
O10 C13 C12 119.67(19) . . ?
O9 C13 C12 118.75(19) . . ?
O10 C13 Y1 62.96(11) . 2_546 ?
O9 C13 Y1 59.22(11) . 2_546 ?
C12 C13 Y1 167.88(15) . 2_546 ?
C15 C14 C12 118.4(2) . . ?
C15 C14 H14 119.9(17) . . ?
C12 C14 H14 121.7(17) . . ?
N2 C15 C14 121.8(2) . . ?
N2 C15 C16 113.71(18) . . ?
C14 C15 C16 124.46(19) . . ?
O11 C16 O12 125.1(2) . . ?
O11 C16 C15 120.00(19) . . ?
O12 C16 C15 114.94(18) . . ?
C1 O1 Y1 127.26(14) . . ?
C1 O2 Y1 136.95(14) . 2_556 ?
C8 O3 Y1 127.23(14) . . ?
C5 O5 Y2 170.31(16) . . ?
C5 O6 Y2 127.06(14) . 3_676 ?
C9 O7 Y2 149.70(16) . . ?
C9 O8 Y2 125.13(14) . 2_545 ?
C13 O9 Y1 95.04(13) . 2_546 ?
C13 O10 Y1 91.38(13) . 2_546 ?
C16 O12 Y2 126.86(14) . 2_545 ?
Y1 O13 H13A 110(2) . . ?
Y1 O13 H13B 126(2) . . ?
H13A O13 H13B 103(3) . . ?
Y1 O14 H14A 122(3) . . ?
Y1 O14 H14B 113(4) . . ?
H14A O14 H14B 106(4) . . ?
Y1 O15 H15A 124(3) . . ?
Y1 O15 H15B 125(4) . . ?
H15A O15 H15B 111(5) . . ?
Y2 O16 H16B 120(3) . . ?
Y2 O16 H16A 122(2) . . ?
H16B O16 H16A 105(3) . . ?
Y2 O17 H17A 126(2) . . ?
Y2 O17 H17B 118(3) . . ?
H17A O17 H17B 107(3) . . ?
H18A O18 H18B 104(4) . . ?
C2 N1 C7 119.44(18) . . ?
C2 N1 Y1 120.31(13) . . ?
C7 N1 Y1 119.52(14) . . ?
C10 N2 C15 119.70(19) . . ?
C10 N2 Y2 119.48(14) . 2_545 ?
C15 N2 Y2 120.72(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 2.3928(15) . ?
Y1 O1 2.4094(16) . ?
Y1 O15 2.4216(19) . ?
Y1 O13 2.4413(17) . ?
Y1 O14 2.4486(18) . ?
Y1 O9 2.4972(16) 2_556 ?
Y1 O2 2.5141(15) 2_546 ?
Y1 N1 2.5459(18) . ?
Y1 O10 2.5796(16) 2_556 ?
Y1 C13 2.895(2) 2_556 ?
Y2 O7 2.3478(16) . ?
Y2 O5 2.3644(16) . ?
Y2 O16 2.3746(18) . ?
Y2 O12 2.4002(15) 2 ?
Y2 O6 2.4020(16) 3_676 ?
Y2 O8 2.4075(16) 2 ?
Y2 O17 2.4428(18) . ?
Y2 N2 2.5128(18) 2 ?
C1 O2 1.238(3) . ?
C1 O1 1.273(3) . ?
C1 C2 1.519(3) . ?
C2 N1 1.334(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.93(3) . ?
C4 C6 1.396(3) . ?
C4 C5 1.513(3) . ?
C5 O5 1.240(3) . ?
C5 O6 1.264(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.97(3) . ?
C7 N1 1.339(3) . ?
C7 C8 1.511(3) . ?
C8 O4 1.226(3) . ?
C8 O3 1.285(3) . ?
C9 O7 1.248(3) . ?
C9 O8 1.250(3) . ?
C9 C10 1.521(3) . ?
C10 N2 1.334(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.94(3) . ?
C12 C14 1.396(3) . ?
C12 C13 1.510(3) . ?
C13 O10 1.255(3) . ?
C13 O9 1.262(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.96(3) . ?
C15 N2 1.340(3) . ?
C15 C16 1.518(3) . ?
C16 O11 1.236(3) . ?
C16 O12 1.275(3) . ?
O13 H13A 0.91(4) . ?
O13 H13B 0.85(4) . ?
O14 H14A 0.90(4) . ?
O14 H14B 0.75(5) . ?
O15 H15A 0.92(6) . ?
O15 H15B 0.75(5) . ?
O16 H16B 0.85(4) . ?
O16 H16A 0.94(4) . ?
O17 H17A 0.84(4) . ?
O17 H17B 0.84(4) . ?
O18 H18A 0.88(4) . ?
O18 H18B 0.89(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 165.6(2) . . . . ?
O1 C1 C2 N1 -14.2(3) . . . . ?
O2 C1 C2 C3 -16.8(3) . . . . ?
O1 C1 C2 C3 163.4(2) . . . . ?
N1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C6 -4.3(3) . . . . ?
C2 C3 C4 C5 173.88(19) . . . . ?
C6 C4 C5 O5 136.2(2) . . . . ?
C3 C4 C5 O5 -42.0(3) . . . . ?
C6 C4 C5 O6 -41.2(3) . . . . ?
C3 C4 C5 O6 140.6(2) . . . . ?
C3 C4 C6 C7 4.8(3) . . . . ?
C5 C4 C6 C7 -173.38(19) . . . . ?
C4 C6 C7 N1 -0.5(3) . . . . ?
C4 C6 C7 C8 178.2(2) . . . . ?
N1 C7 C8 O4 -169.7(2) . . . . ?
C6 C7 C8 O4 11.5(3) . . . . ?
N1 C7 C8 O3 10.0(3) . . . . ?
C6 C7 C8 O3 -168.7(2) . . . . ?
O7 C9 C10 N2 178.9(2) . . . . ?
O8 C9 C10 N2 -1.6(3) . . . . ?
O7 C9 C10 C11 -0.9(3) . . . . ?
O8 C9 C10 C11 178.6(2) . . . . ?
N2 C10 C11 C12 -2.5(3) . . . . ?
C9 C10 C11 C12 177.3(2) . . . . ?
C10 C11 C12 C14 1.1(3) . . . . ?
C10 C11 C12 C13 178.2(2) . . . . ?
C11 C12 C13 O10 168.6(2) . . . . ?
C14 C12 C13 O10 -14.3(3) . . . . ?
C11 C12 C13 O9 -15.3(3) . . . . ?
C14 C12 C13 O9 161.9(2) . . . . ?
C11 C12 C13 Y1 -92.2(7) . . . 2_546 ?
C14 C12 C13 Y1 84.9(7) . . . 2_546 ?
C11 C12 C14 C15 1.8(3) . . . . ?
C13 C12 C14 C15 -175.4(2) . . . . ?
C12 C14 C15 N2 -3.6(3) . . . . ?
C12 C14 C15 C16 177.1(2) . . . . ?
N2 C15 C16 O11 -179.8(2) . . . . ?
C14 C15 C16 O11 -0.5(3) . . . . ?
N2 C15 C16 O12 0.9(3) . . . . ?
C14 C15 C16 O12 -179.7(2) . . . . ?
O2 C1 O1 Y1 -169.47(17) . . . . ?
C2 C1 O1 Y1 10.3(3) . . . . ?
O1 C1 O2 Y1 1.3(4) . . . 2_556 ?
C2 C1 O2 Y1 -178.53(14) . . . 2_556 ?
O4 C8 O3 Y1 177.34(18) . . . . ?
C7 C8 O3 Y1 -2.4(3) . . . . ?
O5 C5 O6 Y2 96.9(2) . . . 3_676 ?
C4 C5 O6 Y2 -86.0(2) . . . 3_676 ?
O8 C9 O7 Y2 91.5(4) . . . . ?
C10 C9 O7 Y2 -89.1(3) . . . . ?
O7 C9 O8 Y2 176.77(17) . . . 2_545 ?
C10 C9 O8 Y2 -2.7(3) . . . 2_545 ?
O10 C13 O9 Y1 9.9(2) . . . 2_546 ?
C12 C13 O9 Y1 -166.23(17) . . . 2_546 ?
O9 C13 O10 Y1 -9.5(2) . . . 2_546 ?
C12 C13 O10 Y1 166.55(18) . . . 2_546 ?
O11 C16 O12 Y2 -178.33(16) . . . 2_545 ?
C15 C16 O12 Y2 0.9(3) . . . 2_545 ?
C3 C2 N1 C7 4.9(3) . . . . ?
C1 C2 N1 C7 -177.50(19) . . . . ?
C3 C2 N1 Y1 -165.31(16) . . . . ?
C1 C2 N1 Y1 12.3(2) . . . . ?
C6 C7 N1 C2 -4.3(3) . . . . ?
C8 C7 N1 C2 176.86(19) . . . . ?
C6 C7 N1 Y1 165.96(16) . . . . ?
C8 C7 N1 Y1 -12.8(2) . . . . ?
C11 C10 N2 C15 0.8(3) . . . . ?
C9 C10 N2 C15 -178.98(19) . . . . ?
C11 C10 N2 Y2 -175.43(17) . . . 2_545 ?
C9 C10 N2 Y2 4.8(2) . . . 2_545 ?
C14 C15 N2 C10 2.3(3) . . . . ?
C16 C15 N2 C10 -178.34(19) . . . . ?
C14 C15 N2 Y2 178.47(16) . . . 2_545 ?
C16 C15 N2 Y2 -2.2(2) . . . 2_545 ?
