#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303687.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_4303687
loop_
_publ_author_name
'Wenbin Yang'
'Xiang Lin'
'Alexander J. Blake'
'Claire Wilson'
'Peter Hubberstey'
'Neil R. Champness'
'Martin Schröder'
_publ_contact_author_address
;
  School of Chemistry
  The University of Nottingham
  University Park
  Nottingham  NG7 2RD
  England UK
;
_publ_contact_author_email       m.schroder@nottingham.ac.uk
_publ_contact_author_fax         '0115 951 3563'
_publ_contact_author_name        'Professor M. Schroder'
_publ_contact_author_phone       '0115 951 3490'
_publ_section_title
;
Self-Assembly of Metal-Organic Coordination Polymers Constructed from a
Bent Dicarboxylate Ligand: Diversity of Coordination Modes, Structures, and
Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11067
_journal_page_last               11078
_journal_paper_doi               10.1021/ic901429u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H26 F12 N2 O8 Zn2, C3 H7 N O'
_chemical_formula_sum            'C47 H33 F12 N3 O9 Zn2'
_chemical_formula_weight         1142.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
'sp2-bound methyl H atoms from delta-F; other CH geometrically placed'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.671(6)
_cell_length_b                   7.8424(16)
_cell_length_c                   23.240(5)
_cell_measurement_reflns_used    10414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     4631.9(17)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    'rigid rotor; riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0321
_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)+(0.059P)²+0.564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4723
_reflns_number_total             5686
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic901429u_si_001_2.cif
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4632(3)
_cod_database_code               4303687
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.037348(7) -0.14606(2) 0.525835(8) 0.02496(8) Uani 1 1 d . . .
F1 F 0.19537(4) 0.22587(15) 0.31598(5) 0.0434(3) Uani 1 1 d . . .
F2 F 0.25866(4) 0.29082(17) 0.41524(6) 0.0492(3) Uani 1 1 d . . .
F3 F 0.24539(4) 0.43907(17) 0.33020(6) 0.0473(3) Uani 1 1 d . . .
F4 F 0.25573(4) 0.66919(16) 0.42149(6) 0.0472(3) Uani 1 1 d . . .
F5 F 0.18638(4) 0.72296(15) 0.42595(5) 0.0411(3) Uani 1 1 d . . .
F6 F 0.23706(4) 0.51617(15) 0.48317(5) 0.0467(3) Uani 1 1 d . . .
O1 O 0.06346(5) 0.00373(16) 0.47689(7) 0.0399(3) Uani 1 1 d . . .
O2 O 0.00986(5) 0.22988(16) 0.44042(7) 0.0392(3) Uani 1 1 d . . .
O3 O 0.06512(5) 0.96079(17) 0.09910(6) 0.0394(3) Uani 1 1 d . . .
O4 O 0.01146(5) 0.73523(16) 0.06265(6) 0.0423(3) Uani 1 1 d . . .
N1 N 0.10102(5) -0.30158(18) 0.57302(7) 0.0274(3) Uani 1 1 d . . .
C1 C 0.04884(7) 0.1461(2) 0.44872(9) 0.0322(4) Uani 1 1 d . . .
C2 C 0.08219(7) 0.2252(2) 0.42416(8) 0.0323(4) Uani 1 1 d . . .
C3 C 0.12651(8) 0.1415(2) 0.43254(10) 0.0387(4) Uani 1 1 d . . .
H3A H 0.1349 0.0311 0.4522 0.046 Uiso 1 1 calc R . .
C4 C 0.15860(8) 0.2163(2) 0.41271(9) 0.0382(4) Uani 1 1 d . . .
H4A H 0.1889 0.1576 0.4193 0.046 Uiso 1 1 calc R . .
C5 C 0.14675(7) 0.3766(2) 0.38323(8) 0.0306(4) Uani 1 1 d . . .
C6 C 0.10216(7) 0.4598(2) 0.37416(9) 0.0341(4) Uani 1 1 d . . .
H6A H 0.0934 0.5691 0.3536 0.041 Uiso 1 1 calc R . .
C7 C 0.07033(7) 0.3859(2) 0.39457(9) 0.0358(4) Uani 1 1 d . . .
H7A H 0.0402 0.4453 0.3883 0.043 Uiso 1 1 calc R . .
C8 C 0.18269(6) 0.4753(2) 0.36477(8) 0.0310(4) Uani 1 1 d . . .
C9 C 0.22083(7) 0.3572(3) 0.35688(10) 0.0386(4) Uani 1 1 d . . .
C10 C 0.21573(7) 0.5978(3) 0.42396(9) 0.0372(4) Uani 1 1 d . . .
C11 C 0.14993(6) 0.5699(2) 0.29712(8) 0.0292(3) Uani 1 1 d . . .
C12 C 0.15895(7) 0.7378(2) 0.28716(8) 0.0340(4) Uani 1 1 d . . .
H12A H 0.1868 0.8000 0.3229 0.041 Uiso 1 1 calc R . .
C13 C 0.12744(7) 0.8156(2) 0.22516(9) 0.0343(4) Uani 1 1 d . . .
H13A H 0.1339 0.9306 0.2189 0.041 Uiso 1 1 calc R . .
C14 C 0.08647(7) 0.7264(2) 0.17225(8) 0.0303(4) Uani 1 1 d . . .
C15 C 0.07813(7) 0.5571(2) 0.18156(8) 0.0310(4) Uani 1 1 d . . .
H15A H 0.0509 0.4941 0.1455 0.037 Uiso 1 1 calc R . .
C16 C 0.10958(7) 0.4798(2) 0.24354(8) 0.0317(4) Uani 1 1 d . . .
H16A H 0.1035 0.3639 0.2495 0.038 Uiso 1 1 calc R . .
C17 C 0.05155(7) 0.8141(2) 0.10584(8) 0.0329(4) Uani 1 1 d . . .
C18 C 0.14617(8) -0.2421(2) 0.62542(9) 0.0416(4) Uani 1 1 d . . .
H18A H 0.1475 -0.1268 0.6388 0.050 Uiso 1 1 calc R . .
C19 C 0.19037(8) -0.3408(3) 0.66036(11) 0.0467(5) Uani 1 1 d . . .
H19A H 0.2217 -0.2947 0.6970 0.056 Uiso 1 1 calc R . .
C20 C 0.18850(9) -0.5067(3) 0.64142(12) 0.0529(6) Uani 1 1 d . . .
H20A H 0.2185 -0.5781 0.6652 0.063 Uiso 1 1 calc R . .
C21 C 0.14287(9) -0.5696(3) 0.58762(12) 0.0561(6) Uani 1 1 d . . .
H21A H 0.1410 -0.6843 0.5734 0.067 Uiso 1 1 calc R . .
C22 C 0.09987(7) -0.4631(2) 0.55475(10) 0.0383(4) Uani 1 1 d . . .
H22A H 0.0683 -0.5067 0.5177 0.046 Uiso 1 1 calc R . .
O5 O -0.0827(2) 1.0969(8) 0.2429(3) 0.0502(14) Uiso 0.25 1 d PD A -1
N3 N 0.0087(2) 1.0272(7) 0.2624(3) 0.0358(15) Uiso 0.25 1 d PD A -1
C23 C -0.0373(3) 1.0704(16) 0.2565(5) 0.047(3) Uiso 0.25 1 d PD A -1
H23A H -0.0216 1.1350 0.2969 0.056 Uiso 0.25 1 calc PR A -1
C24 C 0.0415(3) 1.1317(10) 0.2476(4) 0.0280(19) Uiso 0.25 1 d PD A -1
H24A H 0.0351 1.1025 0.2031 0.042 Uiso 0.25 1 calc PR A -1
H24B H 0.0785 1.1116 0.2815 0.042 Uiso 0.25 1 calc PR A -1
H24C H 0.0330 1.2522 0.2484 0.042 Uiso 0.25 1 calc PR A -1
C25 C 0.0311(5) 0.8596(10) 0.2888(6) 0.071(3) Uiso 0.25 1 d PD A -1
H25A H 0.0027 0.7778 0.2771 0.106 Uiso 0.25 1 calc PR A -1
H25B H 0.0538 0.8660 0.3378 0.106 Uiso 0.25 1 calc PR A -1
H25C H 0.0519 0.8223 0.2693 0.106 Uiso 0.25 1 calc PR A -1
O6 O 0.0104(5) 0.6715(14) 0.2823(6) 0.121(4) Uiso 0.25 1 d PD B -2
N4 N 0.0134(3) 0.9450(11) 0.2532(4) 0.063(2) Uiso 0.25 1 d PD B -2
C26 C 0.0027(6) 0.8258(13) 0.2868(7) 0.091(4) Uiso 0.25 1 d PD B -2
H26A H -0.0109 0.8604 0.3142 0.109 Uiso 0.25 1 calc PR B -2
C27 C -0.0208(4) 0.8958(16) 0.1829(4) 0.067(3) Uiso 0.25 1 d PD B -2
H27A H -0.0570 0.8833 0.1729 0.101 Uiso 0.25 1 calc PR B -2
H27B H -0.0086 0.7873 0.1748 0.101 Uiso 0.25 1 calc PR B -2
H27C H -0.0196 0.9841 0.1538 0.101 Uiso 0.25 1 calc PR B -2
C28 C 0.0300(6) 1.1159(13) 0.2473(8) 0.063(4) Uiso 0.25 1 d PD B -2
H28A H 0.0000 1.1777 0.2112 0.095 Uiso 0.25 1 calc PR B -2
H28B H 0.0580 1.1077 0.2368 0.095 Uiso 0.25 1 calc PR B -2
H28C H 0.0432 1.1772 0.2897 0.095 Uiso 0.25 1 calc PR B -2
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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 N1 104.49(6) 2_545 . ?
O4 Zn1 O2 88.23(6) 2_545 5_556 ?
N1 Zn1 O2 103.38(5) . 5_556 ?
O4 Zn1 O1 88.68(6) 2_545 . ?
N1 Zn1 O1 97.55(6) . . ?
O2 Zn1 O1 158.95(5) 5_556 . ?
O4 Zn1 O3 158.94(6) 2_545 6_566 ?
N1 Zn1 O3 96.52(6) . 6_566 ?
O2 Zn1 O3 88.32(6) 5_556 6_566 ?
O1 Zn1 O3 87.12(6) . 6_566 ?
O4 Zn1 Zn1 87.19(5) 2_545 5_556 ?
N1 Zn1 Zn1 166.46(4) . 5_556 ?
O2 Zn1 Zn1 83.50(4) 5_556 5_556 ?
O1 Zn1 Zn1 75.55(4) . 5_556 ?
O3 Zn1 Zn1 71.78(5) 6_566 5_556 ?
C1 O1 Zn1 132.37(13) . . ?
C1 O2 Zn1 122.29(11) . 5_556 ?
C17 O3 Zn1 137.11(12) . 6_565 ?
C17 O4 Zn1 118.10(12) . 2_565 ?
C22 N1 C18 117.93(16) . . ?
C22 N1 Zn1 122.41(12) . . ?
C18 N1 Zn1 119.65(12) . . ?
O1 C1 O2 126.14(17) . . ?
O1 C1 C2 116.53(17) . . ?
O2 C1 C2 117.31(15) . . ?
C3 C2 C7 118.47(16) . . ?
C3 C2 C1 120.70(16) . . ?
C7 C2 C1 120.80(16) . . ?
C4 C3 C2 121.07(16) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.41(17) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 118.62(16) . . ?
C4 C5 C8 123.70(16) . . ?
C6 C5 C8 117.50(15) . . ?
C7 C6 C5 121.07(16) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C2 120.35(16) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C10 C8 C9 108.15(14) . . ?
C10 C8 C11 112.60(15) . . ?
C9 C8 C11 106.36(14) . . ?
C10 C8 C5 106.00(14) . . ?
C9 C8 C5 112.68(15) . . ?
C11 C8 C5 111.13(13) . . ?
F3 C9 F1 106.40(16) . . ?
F3 C9 F2 106.43(15) . . ?
F1 C9 F2 106.87(15) . . ?
F3 C9 C8 112.01(15) . . ?
F1 C9 C8 111.45(15) . . ?
F2 C9 C8 113.25(16) . . ?
F5 C10 F4 107.66(17) . . ?
F5 C10 F6 106.69(15) . . ?
F4 C10 F6 106.47(14) . . ?
F5 C10 C8 111.38(14) . . ?
F4 C10 C8 113.01(15) . . ?
F6 C10 C8 111.29(16) . . ?
C12 C11 C16 118.87(15) . . ?
C12 C11 C8 123.45(16) . . ?
C16 C11 C8 117.68(16) . . ?
C11 C12 C13 120.34(17) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 120.62(17) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 119.19(15) . . ?
C15 C14 C17 120.76(16) . . ?
C13 C14 C17 120.05(16) . . ?
C14 C15 C16 120.10(16) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.85(16) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
O4 C17 O3 125.79(16) . . ?
O4 C17 C14 117.47(16) . . ?
O3 C17 C14 116.73(16) . . ?
N1 C18 C19 122.78(18) . . ?
N1 C18 H18A 118.6 . . ?
C19 C18 H18A 118.6 . . ?
C20 C19 C18 118.66(19) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 118.8(2) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N1 C22 C21 122.37(19) . . ?
N1 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C23 N3 C24 127.4(9) . . ?
C23 N3 C25 119.2(9) . . ?
C24 N3 C25 113.3(7) . . ?
O5 C23 N3 171.0(11) . . ?
O5 C23 H23A 94.5 . . ?
N3 C23 H23A 94.5 . . ?
C26 N4 C28 151.4(11) . . ?
C26 N4 C27 103.2(10) . . ?
C28 N4 C27 102.1(10) . . ?
O6 C26 N4 120.8(12) . . ?
O6 C26 H26A 119.6 . . ?
N4 C26 H26A 119.6 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Zn1 Zn1 2.9758(7) 5_556 ?
Zn1 O1 2.0454(13) . ?
Zn1 O2 2.0354(13) 5_556 ?
Zn1 O3 2.0593(12) 6_566 ?
Zn1 O4 2.0295(14) 2_545 ?
Zn1 N1 2.0300(15) . ?
F1 C9 1.339(2) . ?
F2 C9 1.341(2) . ?
F3 C9 1.339(2) . ?
F4 C10 1.340(2) . ?
F5 C10 1.329(2) . ?
F6 C10 1.343(2) . ?
O1 C1 1.253(2) . ?
O2 C1 1.256(2) . ?
O3 C17 1.256(2) . ?
O4 C17 1.254(2) . ?
N1 C22 1.331(2) . ?
N1 C18 1.346(2) . ?
C1 C2 1.508(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.391(2) . ?
C3 C4 1.385(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C8 1.547(2) . ?
C6 C7 1.384(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C10 1.544(3) . ?
C8 C9 1.544(3) . ?
C8 C11 1.546(2) . ?
C11 C12 1.387(3) . ?
C11 C16 1.394(2) . ?
C12 C13 1.390(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C17 1.509(2) . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C18 C19 1.371(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.365(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
O5 C23 1.232(4) . ?
N3 C23 1.343(5) . ?
N3 C24 1.441(5) . ?
N3 C25 1.458(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 C26 1.247(5) . ?
N4 C26 1.357(5) . ?
N4 C28 1.459(5) . ?
N4 C27 1.462(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C6 H6A O6 0.95 2.29 2.954(12) 126 .
C16 H16A O5 0.95 2.22 3.164(7) 175 2_545
