#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033360.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_7033360
loop_
_publ_author_name
'Wang, Yanlong'
'Xue, Zhenzhen'
'Sun, Zhihao'
'Tan, Chunhong'
'Wen, Yuehong'
'Hu, Shengmin'
'Zhu, Qilong'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Insight into luminescence enhancement of coordinated water-containing
 lanthanide metal-organic frameworks by guest molecules.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2217
_journal_page_last               2222
_journal_paper_doi               10.1039/c4dt02396j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H35 Eu N3 O12.5'
_chemical_formula_weight         813.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-24 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9790(4)
_cell_length_b                   16.6505(7)
_cell_length_c                   19.3795(7)
_cell_measurement_reflns_used    10816
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1317
_cell_volume                     3542.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         4532
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+2.9866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3370
_reflns_number_total             3599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02396j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033356--7033362.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C32 H35 Eu N3 O12.50'
_cod_database_code               7033360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4186(4) 0.2500 1.0288(2) 0.0295(9) Uani 1 2 d S . .
Eu1 Eu 0.28799(2) 0.2500 0.703641(12) 0.02846(13) Uani 1 2 d S . .
O1 O 0.1796(4) 0.2500 0.80552(19) 0.0410(10) Uani 1 2 d S . .
O2 O -0.0143(4) 0.2500 0.8347(2) 0.0582(12) Uani 1 2 d S . .
O4 O 0.3485(5) 0.2500 1.1538(2) 0.0582(12) Uani 1 2 d S . .
H4A H 0.3572 0.2500 1.1958 0.087 Uiso 1 2 calc SR . .
O3 O 0.1514(5) 0.2500 1.1814(2) 0.0719(15) Uani 1 2 d S . .
O5 O 0.3690(3) -0.14521(19) 1.18412(17) 0.0484(7) Uani 1 1 d . . .
O6 O 0.2233(3) -0.1548(2) 1.10727(19) 0.0572(9) Uani 1 1 d . . .
O1W O 0.3861(3) 0.3545(2) 0.7699(2) 0.0619(9) Uani 1 1 d . . .
H1WB H 0.4610 0.3549 0.7680 0.093 Uiso 1 1 d R . .
H1WA H 0.3408 0.3815 0.7944 0.093 Uiso 1 1 d R . .
C1 C 0.0963(5) 0.2500 0.8488(3) 0.0331(11) Uani 1 2 d S . .
C2 C 0.1308(5) 0.2500 0.9235(3) 0.0348(11) Uani 1 2 d S . .
C3 C 0.0432(6) 0.2500 0.9749(3) 0.0518(16) Uani 1 2 d S . .
H3 H -0.0390 0.2500 0.9633 0.062 Uiso 1 2 calc SR . .
C4 C 0.0783(6) 0.2500 1.0436(3) 0.0497(15) Uani 1 2 d S . .
H4 H 0.0191 0.2500 1.0779 0.060 Uiso 1 2 calc SR . .
C5 C 0.2019(5) 0.2500 1.0621(3) 0.0377(13) Uani 1 2 d S . .
C6 C 0.2879(4) 0.2500 1.0102(3) 0.0287(11) Uani 1 2 d S . .
C7 C 0.2530(5) 0.2500 0.9412(3) 0.0295(10) Uani 1 2 d S . .
H1 H 0.3121 0.2500 0.9067 0.035 Uiso 1 2 calc SR . .
C8 C 0.2295(6) 0.2500 1.1385(3) 0.0472(15) Uani 1 2 d S . .
C9 C 0.4810(4) 0.1764(2) 1.0029(2) 0.0369(8) Uani 1 1 d . . .
H9A H 0.5678 0.1809 1.0115 0.044 Uiso 1 1 calc R . .
H9B H 0.4692 0.1723 0.9534 0.044 Uiso 1 1 calc R . .
C10 C 0.4333(3) 0.1009(2) 1.0372(2) 0.0344(8) Uani 1 1 d . . .
C11 C 0.4814(4) 0.0759(2) 1.0995(2) 0.0464(10) Uani 1 1 d . . .
H11 H 0.5403 0.1071 1.1212 0.056 Uiso 1 1 calc R . .
C12 C 0.4433(4) 0.0057(2) 1.1300(2) 0.0450(10) Uani 1 1 d . . .
H12 H 0.4784 -0.0106 1.1714 0.054 Uiso 1 1 calc R . .
C13 C 0.3545(4) -0.0406(2) 1.10028(19) 0.0347(8) Uani 1 1 d . . .
C14 C 0.3040(4) -0.0156(3) 1.0370(2) 0.0425(10) Uani 1 1 d . . .
H14 H 0.2434 -0.0460 1.0160 0.051 Uiso 1 1 calc R . .
C15 C 0.3447(4) 0.0541(2) 1.0062(2) 0.0415(9) Uani 1 1 d . . .
H15 H 0.3121 0.0698 0.9640 0.050 Uiso 1 1 calc R . .
C16 C 0.3133(4) -0.1178(2) 1.1321(2) 0.0367(8) Uani 1 1 d . . .
N2A N 0.0955(8) 0.5390(5) 0.8352(5) 0.124(3) Uani 0.626(7) 1 d PDU A 1
O7A O 0.2381(6) 0.4422(4) 0.8440(3) 0.073(2) Uani 0.626(7) 1 d PDU A 1
C17A C 0.0439(14) 0.6109(7) 0.8083(6) 0.148(5) Uani 0.626(7) 1 d PDU A 1
H17A H 0.0361 0.6064 0.7591 0.222 Uiso 0.626(7) 1 calc PR A 1
H17B H 0.0960 0.6555 0.8192 0.222 Uiso 0.626(7) 1 calc PR A 1
H17C H -0.0349 0.6194 0.8284 0.222 Uiso 0.626(7) 1 calc PR A 1
C18A C 0.0229(12) 0.4974(9) 0.8894(6) 0.144(5) Uani 0.626(7) 1 d PDU A 1
H18A H -0.0132 0.5365 0.9195 0.216 Uiso 0.626(7) 1 calc PR A 1
H18B H 0.0752 0.4627 0.9157 0.216 Uiso 0.626(7) 1 calc PR A 1
H18C H -0.0401 0.4661 0.8680 0.216 Uiso 0.626(7) 1 calc PR A 1
C19A C 0.2089(9) 0.5040(5) 0.8151(4) 0.105(3) Uani 0.626(7) 1 d PDU A 1
C20A C 0.2700(10) 0.5515(7) 0.7615(5) 0.105(3) Uani 0.626(7) 1 d PDU A 1
H20A H 0.3349 0.5821 0.7818 0.157 Uiso 0.626(7) 1 calc PR A 1
H20B H 0.2124 0.5873 0.7405 0.157 Uiso 0.626(7) 1 calc PR A 1
H20C H 0.3027 0.5161 0.7270 0.157 Uiso 0.626(7) 1 calc PR A 1
N2B N 0.0912(13) 0.5136(8) 0.8568(6) 0.116(3) Uani 0.374(7) 1 d PDU A 2
O7B O 0.2751(15) 0.5000(11) 0.7983(8) 0.123(5) Uani 0.374(7) 1 d PDU A 2
C18B C 0.0763(19) 0.4336(9) 0.8796(10) 0.132(6) Uani 0.374(7) 1 d PDU A 2
H18D H 0.1452 0.4022 0.8655 0.198 Uiso 0.374(7) 1 calc PR A 2
H18E H 0.0035 0.4115 0.8600 0.198 Uiso 0.374(7) 1 calc PR A 2
H18F H 0.0703 0.4329 0.9291 0.198 Uiso 0.374(7) 1 calc PR A 2
C17B C -0.0094(16) 0.5672(12) 0.8784(11) 0.145(5) Uani 0.374(7) 1 d PDU A 2
H17D H -0.0458 0.5467 0.9198 0.217 Uiso 0.374(7) 1 calc PR A 2
H17E H -0.0696 0.5695 0.8425 0.217 Uiso 0.374(7) 1 calc PR A 2
H17F H 0.0220 0.6201 0.8868 0.217 Uiso 0.374(7) 1 calc PR A 2
C19B C 0.1908(14) 0.5444(9) 0.8165(6) 0.105(3) Uani 0.374(7) 1 d PDU A 2
C20B C 0.179(2) 0.6298(9) 0.8012(10) 0.133(6) Uani 0.374(7) 1 d PDU A 2
H20D H 0.1805 0.6598 0.8435 0.199 Uiso 0.374(7) 1 calc PR A 2
H20E H 0.1040 0.6393 0.7775 0.199 Uiso 0.374(7) 1 calc PR A 2
H20F H 0.2461 0.6464 0.7725 0.199 Uiso 0.374(7) 1 calc PR A 2
O4W O 0.6131(16) 0.2500 1.1755(9) 0.114(5) Uiso 0.50 2 d SP . .
H4WA H 0.5350 0.2500 1.1677 0.136 Uiso 0.50 2 d SPR . .
H4WB H 0.6049 0.2864 1.2061 0.136 Uiso 0.25 1 d PR . .
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'
Eu Eu -0.1578 3.6682 '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
C6 N1 C9 111.3(3) . .
C6 N1 C9 111.3(3) . 8_565
C9 N1 C9 110.6(4) . 8_565
O2 Eu1 O1 139.95(16) 6_657 .
O2 Eu1 O1W 75.54(11) 6_657 .
O1 Eu1 O1W 76.98(11) . .
O2 Eu1 O1W 75.54(11) 6_657 8_565
O1 Eu1 O1W 76.98(11) . 8_565
O1W Eu1 O1W 92.14(19) . 8_565
O2 Eu1 O6 78.55(11) 6_657 2_554
O1 Eu1 O6 128.76(10) . 2_554
O1W Eu1 O6 153.22(11) . 2_554
O1W Eu1 O6 87.82(14) 8_565 2_554
O2 Eu1 O6 78.55(11) 6_657 7_665
O1 Eu1 O6 128.76(10) . 7_665
O1W Eu1 O6 87.82(14) . 7_665
O1W Eu1 O6 153.22(11) 8_565 7_665
O6 Eu1 O6 80.52(18) 2_554 7_665
O2 Eu1 O5 127.43(9) 6_657 2_554
O1 Eu1 O5 76.83(10) . 2_554
O1W Eu1 O5 153.77(11) . 2_554
O1W Eu1 O5 83.35(12) 8_565 2_554
O6 Eu1 O5 52.73(10) 2_554 2_554
O6 Eu1 O5 107.65(12) 7_665 2_554
O2 Eu1 O5 127.43(9) 6_657 7_665
O1 Eu1 O5 76.83(10) . 7_665
O1W Eu1 O5 83.35(12) . 7_665
O1W Eu1 O5 153.77(11) 8_565 7_665
O6 Eu1 O5 107.65(12) 2_554 7_665
O6 Eu1 O5 52.73(10) 7_665 7_665
O5 Eu1 O5 89.37(15) 2_554 7_665
O2 Eu1 C16 102.32(11) 6_657 2_554
O1 Eu1 C16 102.52(11) . 2_554
O1W Eu1 C16 174.90(12) . 2_554
O1W Eu1 C16 82.82(12) 8_565 2_554
O6 Eu1 C16 26.39(11) 2_554 2_554
O6 Eu1 C16 96.32(12) 7_665 2_554
O5 Eu1 C16 26.51(11) 2_554 2_554
O5 Eu1 C16 101.52(11) 7_665 2_554
O2 Eu1 C16 102.32(11) 6_657 7_665
O1 Eu1 C16 102.52(11) . 7_665
O1W Eu1 C16 82.82(12) . 7_665
O1W Eu1 C16 174.90(12) 8_565 7_665
O6 Eu1 C16 96.32(12) 2_554 7_665
O6 Eu1 C16 26.39(11) 7_665 7_665
O5 Eu1 C16 101.52(11) 2_554 7_665
O5 Eu1 C16 26.51(11) 7_665 7_665
C16 Eu1 C16 102.20(16) 2_554 7_665
C1 O1 Eu1 163.5(4) . .
C1 O2 Eu1 173.8(4) . 6_557
C8 O4 H4A 109.5 . .
C16 O5 Eu1 92.3(2) . 2
C16 O6 Eu1 93.7(3) . 2
Eu1 O1W H1WB 115.3 . .
Eu1 O1W H1WA 115.6 . .
H1WB O1W H1WA 128.7 . .
O1 C1 O2 124.8(5) . .
O1 C1 C2 117.8(5) . .
O2 C1 C2 117.4(5) . .
C3 C2 C7 119.8(5) . .
C3 C2 C1 121.3(5) . .
C7 C2 C1 119.0(5) . .
C2 C3 C4 119.8(6) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 121.0(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.3(5) . .
C6 C5 C8 125.3(5) . .
C4 C5 C8 116.4(5) . .
C5 C6 C7 120.9(5) . .
C5 C6 N1 119.1(5) . .
C7 C6 N1 120.1(5) . .
C2 C7 C6 120.2(5) . .
C2 C7 H1 119.9 . .
C6 C7 H1 119.9 . .
O3 C8 O4 123.2(6) . .
O3 C8 C5 122.5(6) . .
O4 C8 C5 114.3(5) . .
N1 C9 C10 112.1(3) . .
N1 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N1 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 118.6(4) . .
C11 C10 C9 120.0(4) . .
C15 C10 C9 121.4(3) . .
C12 C11 C10 121.0(4) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C13 C12 C11 120.9(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 118.7(4) . .
C12 C13 C16 121.7(4) . .
C14 C13 C16 119.6(4) . .
C15 C14 C13 119.9(4) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C10 120.9(4) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
O6 C16 O5 120.5(4) . .
O6 C16 C13 120.0(4) . .
O5 C16 C13 119.5(4) . .
O6 C16 Eu1 59.9(2) . 2
O5 C16 Eu1 61.2(2) . 2
C13 C16 Eu1 171.8(3) . 2
C17A N2A C19A 126.1(7) . .
C17A N2A C18A 115.9(8) . .
C19A N2A C18A 118.0(7) . .
O7A C19A N2A 116.8(7) . .
O7A C19A C20A 131.4(9) . .
N2A C19A C20A 111.8(7) . .
C18B N2B C19B 126.4(8) . .
C18B N2B C17B 113.1(9) . .
C19B N2B C17B 120.4(8) . .
N2B C18B H18D 109.5 . .
N2B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
N2B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
N2B C17B H17D 109.5 . .
N2B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
N2B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
O7B C19B N2B 120.8(9) . .
O7B C19B C20B 126.1(10) . .
N2B C19B C20B 113.1(8) . .
C19B C20B H20D 109.5 . .
C19B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
H4WA O4W H4WB 91.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.481(6) .
N1 C9 1.491(4) .
N1 C9 1.491(4) 8_565
Eu1 O2 2.295(4) 6_657
Eu1 O1 2.305(4) .
Eu1 O1W 2.415(3) .
Eu1 O1W 2.415(3) 8_565
Eu1 O6 2.453(3) 2_554
Eu1 O6 2.453(3) 7_665
Eu1 O5 2.481(3) 2_554
Eu1 O5 2.481(3) 7_665
Eu1 C16 2.829(4) 2_554
Eu1 C16 2.829(4) 7_665
O1 C1 1.241(7) .
O2 C1 1.244(7) .
O2 Eu1 2.295(4) 6_557
O4 C8 1.340(9) .
O4 H4A 0.8200 .
O3 C8 1.194(8) .
O5 C16 1.264(5) .
O5 Eu1 2.481(3) 2
O6 C16 1.260(5) .
O6 Eu1 2.453(3) 2
O1W H1WB 0.8238 .
O1W H1WA 0.8217 .
C1 C2 1.498(7) .
C2 C3 1.384(8) .
C2 C7 1.384(7) .
C3 C4 1.386(9) .
C3 H3 0.9300 .
C4 C5 1.403(8) .
C4 H4 0.9300 .
C5 C6 1.380(8) .
C5 C8 1.512(8) .
C6 C7 1.391(7) .
C7 H1 0.9300 .
C9 C10 1.515(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.383(6) .
C10 C15 1.384(5) .
C11 C12 1.375(6) .
C11 H11 0.9300 .
C12 C13 1.370(6) .
C12 H12 0.9300 .
C13 C14 1.409(6) .
C13 C16 1.496(5) .
C14 C15 1.379(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 Eu1 2.829(4) 2
N2A C17A 1.424(8) .
N2A C19A 1.429(8) .
N2A C18A 1.490(9) .
O7A C19A 1.215(8) .
C17A H17A 0.9600 .
C17A H17B 0.9600 .
C17A H17C 0.9600 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C19A C20A 1.469(8) .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
N2B C18B 1.413(9) .
N2B C19B 1.438(9) .
N2B C17B 1.480(9) .
O7B C19B 1.236(9) .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C19B C20B 1.458(9) .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
O4W H4WA 0.8704 .
O4W H4WB 0.8514 .
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
O1W H1WB O5 0.82 2.09 2.834(4) 150.9 4_657
O1W H1WA O7A 0.82 1.79 2.614(7) 177.1 .
O1W H1WA O7B 0.82 2.10 2.767(16) 138.0 .
O4W H4WA O4 0.87 2.07 2.935(18) 177.5 .
O4W H4WB O3 0.85 2.32 2.804(17) 116.4 6_658
