#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033362.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_7033362
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 N3 O12.5 Tb'
_chemical_formula_weight         820.55
_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
;
2014-06-25 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                   10.929
_cell_length_b                   16.586
_cell_length_c                   19.396
_cell_measurement_reflns_used    10619
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1391
_cell_volume                     3515.882
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         4502
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+5.6415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3438
_reflns_number_total             3569
_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_cell_volume        3515.9
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C32 H35 N3 O12.50 Tb'
_cod_database_code               7033362
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 0.4179(4) 0.2500 1.0282(2) 0.0283(10) Uani 1 2 d S . .
Tb1 Tb 0.28820(2) 0.2500 0.704068(14) 0.02757(13) Uani 1 2 d S . .
O1 O 0.1804(5) 0.2500 0.8046(2) 0.0408(11) Uani 1 2 d S . .
O2 O -0.0143(4) 0.2500 0.8327(3) 0.0554(14) Uani 1 2 d S . .
O4 O 0.3467(5) 0.2500 1.1526(3) 0.0549(14) Uani 1 2 d S . .
H4A H 0.3548 0.2500 1.1946 0.082 Uiso 1 2 calc SR . .
O3 O 0.1496(6) 0.2500 1.1801(3) 0.0694(18) Uani 1 2 d S . .
O5 O 0.3685(3) -0.1464(2) 1.18462(19) 0.0482(9) Uani 1 1 d . . .
O6 O 0.2223(3) -0.1557(2) 1.1086(2) 0.0573(11) Uani 1 1 d . . .
O1W O 0.3849(3) 0.3537(3) 0.7690(2) 0.0597(11) Uani 1 1 d . . .
H1WB H 0.4599 0.3541 0.7670 0.090 Uiso 1 1 d R . .
H1WA H 0.3397 0.3808 0.7935 0.090 Uiso 1 1 d R . .
C1 C 0.0956(5) 0.2500 0.8475(3) 0.0317(13) Uani 1 2 d S . .
C2 C 0.1301(5) 0.2500 0.9226(3) 0.0331(13) Uani 1 2 d S . .
C3 C 0.0415(6) 0.2500 0.9735(4) 0.0502(19) Uani 1 2 d S . .
H3 H -0.0409 0.2500 0.9617 0.060 Uiso 1 2 calc SR . .
C4 C 0.0765(7) 0.2500 1.0423(4) 0.0488(18) Uani 1 2 d S . .
H4 H 0.0169 0.2500 1.0765 0.059 Uiso 1 2 calc SR . .
C5 C 0.1999(6) 0.2500 1.0607(3) 0.0360(14) Uani 1 2 d S . .
C6 C 0.2869(5) 0.2500 1.0095(3) 0.0274(12) Uani 1 2 d S . .
C7 C 0.2527(5) 0.2500 0.9401(3) 0.0269(11) Uani 1 2 d S . .
H1 H 0.3121 0.2500 0.9059 0.032 Uiso 1 2 calc SR . .
C8 C 0.2289(7) 0.2500 1.1370(4) 0.0460(17) Uani 1 2 d S . .
C9 C 0.4812(4) 0.1759(3) 1.0024(2) 0.0364(10) Uani 1 1 d . . .
H9A H 0.5684 0.1807 1.0110 0.044 Uiso 1 1 calc R . .
H9B H 0.4692 0.1715 0.9530 0.044 Uiso 1 1 calc R . .
C10 C 0.4335(4) 0.1002(3) 1.0373(2) 0.0345(9) Uani 1 1 d . . .
C11 C 0.4819(5) 0.0754(3) 1.0995(3) 0.0452(12) Uani 1 1 d . . .
H11 H 0.5408 0.1069 1.1212 0.054 Uiso 1 1 calc R . .
C12 C 0.4441(5) 0.0048(3) 1.1298(3) 0.0448(11) Uani 1 1 d . . .
H12 H 0.4801 -0.0120 1.1708 0.054 Uiso 1 1 calc R . .
C13 C 0.3539(4) -0.0412(2) 1.1003(2) 0.0332(9) Uani 1 1 d . . .
C14 C 0.3031(4) -0.0165(3) 1.0381(3) 0.0422(11) Uani 1 1 d . . .
H14 H 0.2420 -0.0472 1.0175 0.051 Uiso 1 1 calc R . .
C15 C 0.3431(4) 0.0534(3) 1.0067(2) 0.0398(10) Uani 1 1 d . . .
H15 H 0.3093 0.0693 0.9649 0.048 Uiso 1 1 calc R . .
C16 C 0.3130(4) -0.1187(3) 1.1329(2) 0.0350(10) Uani 1 1 d . . .
N2A N 0.0968(9) 0.5407(6) 0.8358(5) 0.126(3) Uani 0.654(8) 1 d PDU A 1
O7A O 0.2390(7) 0.4424(4) 0.8438(4) 0.075(2) Uani 0.654(8) 1 d PDU A 1
C17A C 0.0473(15) 0.6133(7) 0.8083(7) 0.146(5) Uani 0.654(8) 1 d PDU A 1
H17A H 0.0506 0.6115 0.7588 0.219 Uiso 0.654(8) 1 calc PR A 1
H17B H 0.0940 0.6584 0.8246 0.219 Uiso 0.654(8) 1 calc PR A 1
H17C H -0.0363 0.6189 0.8228 0.219 Uiso 0.654(8) 1 calc PR A 1
C18A C 0.0244(13) 0.5002(10) 0.8902(6) 0.144(5) Uani 0.654(8) 1 d PDU A 1
H18A H 0.0133 0.5364 0.9284 0.217 Uiso 0.654(8) 1 calc PR A 1
H18B H 0.0669 0.4529 0.9056 0.217 Uiso 0.654(8) 1 calc PR A 1
H18C H -0.0540 0.4852 0.8720 0.217 Uiso 0.654(8) 1 calc PR A 1
C19A C 0.2101(9) 0.5044(5) 0.8150(4) 0.110(3) Uani 0.654(8) 1 d PDU A 1
C20A C 0.2706(12) 0.5515(8) 0.7609(6) 0.111(4) Uani 0.654(8) 1 d PDU A 1
H20A H 0.3362 0.5823 0.7808 0.166 Uiso 0.654(8) 1 calc PR A 1
H20B H 0.2125 0.5874 0.7401 0.166 Uiso 0.654(8) 1 calc PR A 1
H20C H 0.3029 0.5157 0.7265 0.166 Uiso 0.654(8) 1 calc PR A 1
N2B N 0.0923(16) 0.5138(11) 0.8559(8) 0.119(4) Uani 0.346(8) 1 d PDU A 2
O7B O 0.2736(18) 0.5003(14) 0.7938(10) 0.125(5) Uani 0.346(8) 1 d PDU A 2
C18B C 0.078(2) 0.4332(12) 0.8782(13) 0.136(7) Uani 0.346(8) 1 d PDU A 2
H18D H 0.1491 0.4026 0.8659 0.204 Uiso 0.346(8) 1 calc PR A 2
H18E H 0.0071 0.4101 0.8564 0.204 Uiso 0.346(8) 1 calc PR A 2
H18F H 0.0673 0.4322 0.9273 0.204 Uiso 0.346(8) 1 calc PR A 2
C17B C -0.006(2) 0.5682(16) 0.8795(13) 0.143(6) Uani 0.346(8) 1 d PDU A 2
H17D H -0.0233 0.5577 0.9272 0.214 Uiso 0.346(8) 1 calc PR A 2
H17E H -0.0783 0.5590 0.8526 0.214 Uiso 0.346(8) 1 calc PR A 2
H17F H 0.0198 0.6232 0.8742 0.214 Uiso 0.346(8) 1 calc PR A 2
C19B C 0.1909(17) 0.5443(11) 0.8141(7) 0.111(4) Uani 0.346(8) 1 d PDU A 2
C20B C 0.179(3) 0.6305(11) 0.8002(12) 0.131(7) Uani 0.346(8) 1 d PDU A 2
H20D H 0.1840 0.6600 0.8427 0.197 Uiso 0.346(8) 1 calc PR A 2
H20E H 0.1009 0.6408 0.7789 0.197 Uiso 0.346(8) 1 calc PR A 2
H20F H 0.2430 0.6475 0.7698 0.197 Uiso 0.346(8) 1 calc PR A 2
O4W O 0.6140(17) 0.2500 1.1752(10) 0.107(5) Uiso 0.50 2 d SP . .
H4WA H 0.5359 0.2500 1.1674 0.129 Uiso 0.50 2 d SPR . .
H4WB H 0.6058 0.2864 1.2058 0.129 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'
Tb Tb -0.1723 4.1537 '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 111.5(3) . 8_565
C6 N1 C9 111.5(3) . .
C9 N1 C9 110.4(5) 8_565 .
O2 Tb1 O1 139.43(19) 6_657 .
O2 Tb1 O1W 75.16(12) 6_657 .
O1 Tb1 O1W 77.13(13) . .
O2 Tb1 O1W 75.16(12) 6_657 8_565
O1 Tb1 O1W 77.13(13) . 8_565
O1W Tb1 O1W 92.6(2) . 8_565
O2 Tb1 O6 78.80(13) 6_657 2_554
O1 Tb1 O6 128.93(11) . 2_554
O1W Tb1 O6 152.97(12) . 2_554
O1W Tb1 O6 87.62(16) 8_565 2_554
O2 Tb1 O6 78.80(13) 6_657 7_665
O1 Tb1 O6 128.93(11) . 7_665
O1W Tb1 O6 87.62(16) . 7_665
O1W Tb1 O6 152.97(12) 8_565 7_665
O6 Tb1 O6 80.3(2) 2_554 7_665
O2 Tb1 O5 127.88(10) 6_657 2_554
O1 Tb1 O5 76.74(12) . 2_554
O1W Tb1 O5 153.80(13) . 2_554
O1W Tb1 O5 83.40(14) 8_565 2_554
O6 Tb1 O5 53.01(11) 2_554 2_554
O6 Tb1 O5 107.52(15) 7_665 2_554
O2 Tb1 O5 127.88(10) 6_657 7_665
O1 Tb1 O5 76.74(12) . 7_665
O1W Tb1 O5 83.40(14) . 7_665
O1W Tb1 O5 153.80(13) 8_565 7_665
O6 Tb1 O5 107.52(15) 2_554 7_665
O6 Tb1 O5 53.01(11) 7_665 7_665
O5 Tb1 O5 88.86(18) 2_554 7_665
O2 Tb1 C16 102.71(12) 6_657 2_554
O1 Tb1 C16 102.55(12) . 2_554
O1W Tb1 C16 175.31(14) . 2_554
O1W Tb1 C16 82.78(14) 8_565 2_554
O6 Tb1 C16 26.55(13) 2_554 2_554
O6 Tb1 C16 96.09(15) 7_665 2_554
O5 Tb1 C16 26.64(12) 2_554 2_554
O5 Tb1 C16 101.11(13) 7_665 2_554
O2 Tb1 C16 102.71(12) 6_657 7_665
O1 Tb1 C16 102.55(12) . 7_665
O1W Tb1 C16 82.78(14) . 7_665
O1W Tb1 C16 175.31(14) 8_565 7_665
O6 Tb1 C16 96.09(15) 2_554 7_665
O6 Tb1 C16 26.55(13) 7_665 7_665
O5 Tb1 C16 101.11(13) 2_554 7_665
O5 Tb1 C16 26.64(12) 7_665 7_665
C16 Tb1 C16 101.81(18) 2_554 7_665
C1 O1 Tb1 163.1(4) . .
C1 O2 Tb1 175.2(5) . 6_557
C8 O4 H4A 109.5 . .
C16 O5 Tb1 92.4(3) . 2
C16 O6 Tb1 93.8(3) . 2
Tb1 O1W H1WB 115.2 . .
Tb1 O1W H1WA 115.7 . .
H1WB O1W H1WA 128.7 . .
O2 C1 O1 124.6(6) . .
O2 C1 C2 118.0(5) . .
O1 C1 C2 117.4(5) . .
C3 C2 C7 120.2(6) . .
C3 C2 C1 121.0(6) . .
C7 C2 C1 118.7(5) . .
C2 C3 C4 119.6(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 120.8(6) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 118.9(6) . .
C6 C5 C8 124.1(6) . .
C4 C5 C8 116.9(6) . .
C5 C6 C7 120.7(5) . .
C5 C6 N1 119.5(5) . .
C7 C6 N1 119.7(5) . .
C2 C7 C6 119.8(6) . .
C2 C7 H1 120.1 . .
C6 C7 H1 120.1 . .
O3 C8 O4 122.8(7) . .
O3 C8 C5 121.9(7) . .
O4 C8 C5 115.3(6) . .
N1 C9 C10 111.8(3) . .
N1 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 118.6(4) . .
C11 C10 C9 120.2(4) . .
C15 C10 C9 121.1(4) . .
C12 C11 C10 120.9(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 120.8(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.0(4) . .
C12 C13 C16 121.0(4) . .
C14 C13 C16 119.9(4) . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C10 120.5(4) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
O6 C16 O5 120.0(4) . .
O6 C16 C13 119.7(4) . .
O5 C16 C13 120.3(4) . .
O6 C16 Tb1 59.7(2) . 2
O5 C16 Tb1 61.0(2) . 2
C13 C16 Tb1 171.7(3) . 2
C17A N2A C19A 125.3(8) . .
C17A N2A C18A 116.6(8) . .
C19A N2A C18A 118.2(7) . .
O7A C19A N2A 116.8(8) . .
O7A C19A C20A 131.7(9) . .
N2A C19A C20A 111.6(7) . .
C18B N2B C19B 126.0(8) . .
C18B N2B C17B 113.7(9) . .
C19B N2B C17B 120.3(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 121.6(9) . .
O7B C19B C20B 126.2(10) . .
N2B C19B C20B 112.3(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 1.477(7) .
N1 C9 1.496(5) 8_565
N1 C9 1.496(5) .
Tb1 O2 2.273(4) 6_657
Tb1 O1 2.277(5) .
Tb1 O1W 2.379(4) .
Tb1 O1W 2.379(4) 8_565
Tb1 O6 2.426(4) 2_554
Tb1 O6 2.426(4) 7_665
Tb1 O5 2.455(3) 2_554
Tb1 O5 2.455(3) 7_665
Tb1 C16 2.805(5) 2_554
Tb1 C16 2.805(5) 7_665
O1 C1 1.246(8) .
O2 C1 1.235(7) .
O2 Tb1 2.273(4) 6_557
O4 C8 1.322(10) .
O4 H4A 0.8200 .
O3 C8 1.204(9) .
O5 C16 1.259(6) .
O5 Tb1 2.455(3) 2
O6 C16 1.256(6) .
O6 Tb1 2.426(4) 2
O1W H1WB 0.8200 .
O1W H1WA 0.8196 .
C1 C2 1.506(8) .
C2 C3 1.381(9) .
C2 C7 1.382(8) .
C3 C4 1.389(10) .
C3 H3 0.9300 .
C4 C5 1.395(10) .
C4 H4 0.9300 .
C5 C6 1.375(9) .
C5 C8 1.513(9) .
C6 C7 1.396(8) .
C7 H1 0.9300 .
C9 C10 1.519(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.381(7) .
C10 C15 1.388(6) .
C11 C12 1.375(7) .
C11 H11 0.9300 .
C12 C13 1.372(7) .
C12 H12 0.9300 .
C13 C14 1.391(6) .
C13 C16 1.501(6) .
C14 C15 1.381(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 Tb1 2.805(5) 2
N2A C17A 1.424(9) .
N2A C19A 1.435(8) .
N2A C18A 1.481(9) .
O7A C19A 1.214(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 1.465(8) .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
N2B C18B 1.414(9) .
N2B C19B 1.440(9) .
N2B C17B 1.475(10) .
O7B C19B 1.226(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 1.462(9) .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
O4W H4WA 0.8665 .
O4W H4WB 0.8501 .
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 2.10 2.842(5) 150.8 4_657
O1W H1WA O7A 0.82 1.79 2.611(8) 177.6 .
O1W H1WA O7B 0.82 2.11 2.76(2) 136.3 .
O4W H4WA O4 0.87 2.09 2.954(19) 177.9 .
O4W H4WB O3 0.85 2.34 2.83(2) 117.0 6_658
