#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:20:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230235.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_7230235
loop_
_publ_author_name
'An, Yan-Yan'
'Lu, Li-Ping'
'Feng, Si-Si'
'Zhu, Miao-Li'
_publ_section_title
;
 Efficient pure white light emission based on a three-component
 La:Eu,Tb-doped luminescent lanthanide metal--organic framework
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2043
_journal_paper_doi               10.1039/C8CE00008E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '[Er2(C16H9O7)2(C3H7ON)3(CHOOH)]??3H2O'
_chemical_formula_sum            'C42 H47 Er2 N3 O22'
_chemical_formula_weight         1280.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.961(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4713(18)
_cell_length_b                   14.2708(9)
_cell_length_c                   13.6430(9)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.89
_cell_volume                     5489.8(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26350
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.846
_exptl_absorpt_coefficient_mu    3.110
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+42.5969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5994
_reflns_number_total             6790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00008e2.cif
_cod_data_source_block           8R-Er-RT
_cod_depositor_comments
'Adding full bibliography for 7230226--7230238.cif.'
_cod_database_code               7230235
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Er1 Er 0.81706(2) 0.70819(2) 0.53896(2) 0.01815(6) Uani 1 1 d . . . . .
O1 O 0.76563(9) 0.6478(2) 0.6440(2) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.69582(10) 0.7229(2) 0.6174(2) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.73055(10) 0.66483(19) 0.4457(2) 0.0280(6) Uani 1 1 d . . . . .
O4 O 0.79279(10) 0.5771(2) 0.4348(2) 0.0328(6) Uani 1 1 d . . . . .
O5 O 0.57666(11) 0.6462(2) 0.8497(3) 0.0520(10) Uani 1 1 d . U . . .
O6 O 0.38983(10) 0.8247(2) 0.9750(3) 0.0387(7) Uani 1 1 d . . . . .
O7 O 0.38152(11) 0.6811(2) 1.0257(3) 0.0439(8) Uani 1 1 d . . . . .
C1 C 0.70530(13) 0.6012(3) 0.7353(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.73536(12) 0.5382(3) 0.7911(3) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.767298 0.535682 0.783429 0.030 Uiso 1 1 calc R U . . .
C3 C 0.71766(13) 0.4790(3) 0.8581(3) 0.0245(7) Uani 1 1 d . . . . .
C4 C 0.67025(13) 0.4843(3) 0.8717(3) 0.0280(8) Uani 1 1 d . . . . .
H4 H 0.658558 0.444636 0.916720 0.034 Uiso 1 1 calc R U . . .
C5 C 0.64027(13) 0.5486(3) 0.8184(3) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.65774(13) 0.6062(3) 0.7495(3) 0.0282(8) Uani 1 1 d . . . . .
H6 H 0.637577 0.648331 0.712529 0.034 Uiso 1 1 calc R U . . .
C7 C 0.72361(12) 0.6625(3) 0.6593(3) 0.0230(7) Uani 1 1 d . . . . .
C8 C 0.74906(13) 0.5918(3) 0.4158(3) 0.0233(7) Uani 1 1 d . . . . .
C9 C 0.58885(14) 0.5517(3) 0.8345(4) 0.0370(10) Uani 1 1 d . . . . .
H9A H 0.568885 0.526533 0.777219 0.044 Uiso 1 1 calc R U . . .
H9B H 0.584249 0.514356 0.891803 0.044 Uiso 1 1 calc R U . . .
C10 C 0.53330(15) 0.6630(4) 0.8790(4) 0.0417(11) Uani 1 1 d . . . . .
C11 C 0.52184(19) 0.7568(4) 0.8862(5) 0.0609(16) Uani 1 1 d . U . . .
H11 H 0.542244 0.802680 0.868325 0.073 Uiso 1 1 calc R U . . .
C12 C 0.47990(18) 0.7822(4) 0.9200(5) 0.0539(14) Uani 1 1 d . U . . .
H12 H 0.472477 0.845343 0.925353 0.065 Uiso 1 1 calc R U . . .
C13 C 0.44883(14) 0.7143(3) 0.9461(4) 0.0346(9) Uani 1 1 d . . . . .
C14 C 0.46033(15) 0.6215(3) 0.9361(4) 0.0382(10) Uani 1 1 d . . . . .
H14 H 0.439639 0.575425 0.952352 0.046 Uiso 1 1 calc R U . . .
C15 C 0.50244(15) 0.5951(3) 0.9021(4) 0.0394(10) Uani 1 1 d . . . . .
H15 H 0.509530 0.532085 0.895033 0.047 Uiso 1 1 calc R U . . .
C16 C 0.40422(13) 0.7416(3) 0.9846(3) 0.0320(9) Uani 1 1 d . . . . .
O8 O 0.85513(14) 0.5793(3) 0.6260(3) 0.0607(11) Uani 0.75 1 d D . P A 1
C17 C 0.8409(3) 0.5012(5) 0.6342(6) 0.078(2) Uani 0.75 1 d D U P A 1
H17 H 0.815237 0.481549 0.589259 0.094 Uiso 0.75 1 calc R U P A 1
N1 N 0.8591(4) 0.4404(6) 0.7031(7) 0.124(3) Uani 0.75 1 d . U P A 1
C18 C 0.8435(5) 0.3522(10) 0.7125(10) 0.108(4) Uani 0.75 1 d . U P A 1
H18A H 0.862331 0.322285 0.767542 0.161 Uiso 0.75 1 calc R U P A 1
H18B H 0.810947 0.353640 0.723545 0.161 Uiso 0.75 1 calc R U P A 1
H18C H 0.846119 0.317711 0.653047 0.161 Uiso 0.75 1 calc R U P A 1
C19 C 0.8935(8) 0.4646(16) 0.7806(15) 0.208(10) Uani 0.75 1 d . U P A 1
H19A H 0.882975 0.517778 0.814765 0.312 Uiso 0.75 1 calc R U P A 1
H19B H 0.922373 0.480097 0.755302 0.312 Uiso 0.75 1 calc R U P A 1
H19C H 0.899081 0.412802 0.825582 0.312 Uiso 0.75 1 calc R U P A 1
O9 O 0.84645(16) 0.7640(3) 0.7017(3) 0.0645(12) Uani 0.75 1 d . . P A 1
C20 C 0.8394(4) 0.7380(10) 0.7791(8) 0.127(4) Uani 0.75 1 d . U P A 1
H20 H 0.827980 0.677107 0.781601 0.152 Uiso 0.75 1 calc R U P A 1
N2 N 0.8459(4) 0.7856(9) 0.8673(7) 0.167(4) Uani 0.75 1 d . U P A 1
C21 C 0.8700(7) 0.8710(15) 0.8775(15) 0.173(8) Uani 0.75 1 d . U P A 1
H21A H 0.899369 0.865516 0.850873 0.260 Uiso 0.75 1 calc R U P A 1
H21B H 0.876334 0.887400 0.946260 0.260 Uiso 0.75 1 calc R U P A 1
H21C H 0.850815 0.918783 0.842220 0.260 Uiso 0.75 1 calc R U P A 1
C22 C 0.8445(9) 0.7184(17) 0.9628(13) 0.204(10) Uani 0.75 1 d . U P A 1
H22A H 0.848097 0.654278 0.943928 0.305 Uiso 0.75 1 calc R U P A 1
H22B H 0.814756 0.726093 0.987324 0.305 Uiso 0.75 1 calc R U P A 1
H22C H 0.869940 0.735132 1.013587 0.305 Uiso 0.75 1 calc R U P A 1
O8A O 0.85513(14) 0.5793(3) 0.6260(3) 0.0607(11) Uani 0.25 1 d . . P A 2
C17A C 0.8409(3) 0.5012(5) 0.6342(6) 0.078(2) Uani 0.25 1 d . . P A 2
H17A H 0.815237 0.481549 0.589259 0.094 Uiso 0.25 1 calc R U P A 2
O10 O 0.8591(4) 0.4404(6) 0.7031(7) 0.124(3) Uani 0.25 1 d . . P A 2
O9A O 0.84645(16) 0.7640(3) 0.7017(3) 0.0645(12) Uani 0.25 1 d . . P A 2
C20A C 0.8394(4) 0.7380(10) 0.7791(8) 0.127(4) Uani 0.25 1 d . . P A 2
H20A H 0.827980 0.677107 0.781601 0.152 Uiso 0.25 1 calc R U P A 2
O11 O 0.8459(4) 0.7856(9) 0.8673(7) 0.167(4) Uani 0.25 1 d . . P A 2
O12 O 0.500000 0.7756(19) 0.250000 0.328(11) Uiso 1 2 d S . P . .
O13 O 0.4369(7) 0.0107(15) 0.0176(14) 0.337(9) 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'
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'
Er Er -0.2586 4.9576 '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
O3 Er1 O2 74.29(10) 7_666 7_666
O3 Er1 O1 78.92(10) 7_666 .
O2 Er1 O1 132.86(10) 7_666 .
O3 Er1 O8A 143.55(13) 7_666 .
O2 Er1 O8A 142.13(13) 7_666 .
O1 Er1 O8A 71.95(11) . .
O3 Er1 O8 143.55(13) 7_666 .
O2 Er1 O8 142.13(13) 7_666 .
O1 Er1 O8 71.95(11) . .
O3 Er1 O4 123.16(10) 7_666 .
O2 Er1 O4 77.93(11) 7_666 .
O1 Er1 O4 85.53(11) . .
O8A Er1 O4 76.41(15) . .
O8 Er1 O4 76.41(15) . .
O3 Er1 O9 77.74(15) 7_666 .
O2 Er1 O9 134.21(13) 7_666 .
O1 Er1 O9 74.00(13) . .
O8 Er1 O9 73.56(17) . .
O4 Er1 O9 147.64(14) . .
O3 Er1 O9A 77.74(15) 7_666 .
O2 Er1 O9A 134.21(13) 7_666 .
O1 Er1 O9A 74.00(13) . .
O8A Er1 O9A 73.56(17) . .
O4 Er1 O9A 147.64(14) . .
O3 Er1 O6 137.62(10) 7_666 8_565
O2 Er1 O6 77.55(11) 7_666 8_565
O1 Er1 O6 142.31(11) . 8_565
O8 Er1 O6 70.90(12) . 8_565
O4 Er1 O6 79.88(10) . 8_565
O9 Er1 O6 101.15(15) . 8_565
O3 Er1 O7 87.44(11) 7_666 8_565
O2 Er1 O7 71.61(12) 7_666 8_565
O1 Er1 O7 144.98(11) . 8_565
O8 Er1 O7 104.03(14) . 8_565
O4 Er1 O7 128.24(10) . 8_565
O9 Er1 O7 71.63(13) . 8_565
O6 Er1 O7 53.57(11) 8_565 8_565
O3 Er1 O3 73.11(10) 7_666 .
O2 Er1 O3 69.26(9) 7_666 .
O1 Er1 O3 66.15(9) . .
O8A Er1 O3 112.63(13) . .
O8 Er1 O3 112.63(13) . .
O4 Er1 O3 50.76(9) . .
O9 Er1 O3 134.04(13) . .
O9A Er1 O3 134.04(13) . .
O6 Er1 O3 124.32(10) 8_565 .
O7 Er1 O3 139.69(11) 8_565 .
O3 Er1 C16 112.45(12) 7_666 8_565
O2 Er1 C16 71.35(11) 7_666 8_565
O1 Er1 C16 155.76(11) . 8_565
O8A Er1 C16 88.31(13) . 8_565
O8 Er1 C16 88.31(13) . 8_565
O4 Er1 C16 103.78(12) . 8_565
O9 Er1 C16 87.23(14) . 8_565
O9A Er1 C16 87.23(14) . 8_565
O6 Er1 C16 26.79(12) 8_565 8_565
O7 Er1 C16 26.85(12) 8_565 8_565
O3 Er1 C16 136.68(11) . 8_565
C7 O1 Er1 136.6(2) . .
C7 O2 Er1 135.8(2) . 7_666
C8 O3 Er1 164.3(3) . 7_666
C8 O3 Er1 87.0(2) . .
Er1 O3 Er1 106.89(10) 7_666 .
C8 O4 Er1 100.9(2) . .
C10 O5 C9 117.4(4) . .
C16 O6 Er1 93.6(2) . 8_466
C16 O7 Er1 91.6(3) . 8_466
C2 C1 C6 119.5(3) . .
C2 C1 C7 120.4(3) . .
C6 C1 C7 120.1(3) . .
C3 C2 C1 120.0(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.1(3) . .
C2 C3 C8 120.7(3) . 6_566
C4 C3 C8 119.1(3) . 6_566
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 119.5(3) . .
C4 C5 C9 118.7(3) . .
C6 C5 C9 121.7(3) . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
O2 C7 O1 126.4(3) . .
O2 C7 C1 117.2(3) . .
O1 C7 C1 116.4(3) . .
O4 C8 O3 121.2(3) . .
O4 C8 C3 120.0(3) . 6_565
O3 C8 C3 118.8(3) . 6_565
O4 C8 Er1 53.98(19) . .
O3 C8 Er1 67.3(2) . .
C3 C8 Er1 172.5(3) 6_565 .
O5 C9 C5 108.2(4) . .
O5 C9 H9A 110.1 . .
C5 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
C5 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
O5 C10 C15 125.0(4) . .
O5 C10 C11 114.9(4) . .
C15 C10 C11 120.1(4) . .
C10 C11 C12 119.9(5) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.7(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 118.5(4) . .
C14 C13 C16 120.8(4) . .
C12 C13 C16 120.7(4) . .
C13 C14 C15 121.3(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C10 C15 C14 119.5(4) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O6 C16 O7 121.0(4) . .
O6 C16 C13 119.4(4) . .
O7 C16 C13 119.6(4) . .
O6 C16 Er1 59.6(2) . 8_466
O7 C16 Er1 61.6(2) . 8_466
C13 C16 Er1 174.9(3) . 8_466
C17 O8 Er1 129.3(5) . .
O8 C17 N1 124.7(9) . .
O8 C17 H17 117.6 . .
N1 C17 H17 117.6 . .
C17 N1 C18 125.1(12) . .
C17 N1 C19 122.9(12) . .
C18 N1 C19 111.7(12) . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20 O9 Er1 130.8(6) . .
O9 C20 N2 128.2(12) . .
O9 C20 H20 115.9 . .
N2 C20 H20 115.9 . .
C20 N2 C21 121.6(14) . .
C20 N2 C22 113.3(14) . .
C21 N2 C22 120.2(14) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C17A O8A Er1 129.3(5) . .
O8A C17A O10 124.7(9) . .
O8A C17A H17A 117.6 . .
O10 C17A H17A 117.6 . .
C20A O9A Er1 130.8(6) . .
O9A C20A O11 128.2(12) . .
O9A C20A H20A 115.9 . .
O11 C20A H20A 115.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.290(3) 7_666
Er1 O2 2.331(3) 7_666
Er1 O1 2.350(3) .
Er1 O8A 2.368(4) .
Er1 O8 2.368(4) .
Er1 O4 2.392(3) .
Er1 O9 2.398(4) .
Er1 O9A 2.398(4) .
Er1 O6 2.403(3) 8_565
Er1 O7 2.447(3) 8_565
Er1 O3 2.683(3) .
Er1 C16 2.781(4) 8_565
O1 C7 1.260(4) .
O2 C7 1.253(4) .
O3 C8 1.262(4) .
O4 C8 1.254(5) .
O5 C10 1.371(5) .
O5 C9 1.414(6) .
O6 C16 1.256(5) .
O7 C16 1.256(5) .
C1 C2 1.393(5) .
C1 C6 1.396(5) .
C1 C7 1.504(5) .
C2 C3 1.390(5) .
C2 H2 0.9300 .
C3 C4 1.390(5) .
C3 C8 1.498(5) 6_566
C4 C5 1.389(5) .
C4 H4 0.9300 .
C5 C6 1.392(5) .
C5 C9 1.511(5) .
C6 H6 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.373(6) .
C10 C11 1.384(8) .
C11 C12 1.387(7) .
C11 H11 0.9300 .
C12 C13 1.391(6) .
C12 H12 0.9300 .
C13 C14 1.376(6) .
C13 C16 1.491(5) .
C14 C15 1.396(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O8 C17 1.197(7) .
C17 N1 1.331(10) .
C17 H17 0.9300 .
N1 C18 1.348(15) .
N1 C19 1.38(2) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O9 C20 1.163(11) .
C20 N2 1.372(14) .
C20 H20 0.9300 .
N2 C21 1.40(2) .
N2 C22 1.62(2) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O8A C17A 1.197(7) .
C17A O10 1.331(10) .
C17A H17A 0.9300 .
O9A C20A 1.163(11) .
C20A O11 1.372(14) .
C20A H20A 0.9300 .
