#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:30:12 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/85/4348557.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_4348557
loop_
_publ_author_name
'Guo, Furong'
'Chen, Cheng'
'Wang, Kangcai'
'Zhang, Qinghua'
'Lin, Zhien'
_publ_section_title
;
 Supramolecular Templating Approach for the Solvent-Free Synthesis of
 Open-Framework Metal Oxalates.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7817
_journal_page_last               7819
_journal_paper_doi               10.1021/acs.inorgchem.6b01341
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(C8 H28 O30 Zn6), 2(O4 S), C6 H16 N2'
_chemical_formula_sum            'C10 H30 N2 O23 S2 Zn3'
_chemical_formula_weight         806.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.10580(11)
_cell_length_b                   16.34489(16)
_cell_length_c                   14.00636(14)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5440
_cell_measurement_theta_min      4.1590
_cell_volume                     2542.48(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   55.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00  104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0218105000
_diffrn_orient_matrix_UB_12      -0.0532824000
_diffrn_orient_matrix_UB_13      -0.0890881000
_diffrn_orient_matrix_UB_21      -0.1197557000
_diffrn_orient_matrix_UB_22      -0.0449125000
_diffrn_orient_matrix_UB_23      0.0181404000
_diffrn_orient_matrix_UB_31      -0.0664772000
_diffrn_orient_matrix_UB_32      0.0634583000
_diffrn_orient_matrix_UB_33      -0.0619411000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         5.082
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00145(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+2.4248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             2348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01341_si_002.cif
_cod_data_source_block           1
_cod_database_code               4348557
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: HW4A(0.5) HW4B(0.5)
3.a Riding coordinates:
 OW1(HW1A,HW1B), OW2(HW2A,HW2B)
3.b Rotating group:
 OW3(HW3A,HW3B), OW4(HW4A,HW4B)
3.c Ternary CH refined with riding coordinates:
 N1(H1)
3.d Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.74726(5) 0.2500 0.75300(4) 0.0183(2) Uani 1 2 d S T P
Zn2 Zn 0.71355(5) 0.2500 0.22597(4) 0.0170(2) Uani 1 2 d S T P
Zn3 Zn 0.58442(5) 0.2500 0.49860(4) 0.0181(2) Uani 1 2 d S T P
S1 S 0.47919(7) 0.49978(4) 0.29052(5) 0.0175(3) Uani 1 1 d . . .
O1 O 0.5991(3) 0.2500 0.8442(2) 0.0219(7) Uani 1 2 d S T P
O2 O 0.3989(3) 0.2500 0.8451(2) 0.0236(7) Uani 1 2 d S T P
O3 O 0.5957(3) 0.2500 0.6508(2) 0.0172(6) Uani 1 2 d S T P
O4 O 0.3961(3) 0.2500 0.6527(2) 0.0210(7) Uani 1 2 d S T P
O5 O 0.5757(3) 0.2500 0.3455(2) 0.0162(6) Uani 1 2 d S T P
O6 O 0.3755(3) 0.2500 0.3610(2) 0.0207(7) Uani 1 2 d S T P
O7 O 0.5503(3) 0.2500 0.1529(2) 0.0194(7) Uani 1 2 d S T P
O8 O 0.3515(3) 0.2500 0.1713(2) 0.0221(7) Uani 1 2 d S T P
O9 O 0.4188(3) 0.4390(2) 0.2308(2) 0.0423(8) Uani 1 1 d . . .
O10 O 0.3929(2) 0.53458(15) 0.35978(18) 0.0268(5) Uani 1 1 d . . .
O11 O 0.5792(2) 0.46141(17) 0.34266(19) 0.0335(6) Uani 1 1 d . . .
O12 O 0.5253(3) 0.56443(17) 0.2270(2) 0.0344(6) Uani 1 1 d . . .
OW1 O 0.7536(2) 0.37400(16) 0.7478(2) 0.0322(7) Uani 1 1 d . . .
HW1A H 0.8086 0.3911 0.7850 0.048 Uiso 1 1 d R . .
HW1B H 0.6861 0.3934 0.7655 0.048 Uiso 1 1 d R . .
OW2 O 0.7122(2) 0.37428(14) 0.21755(19) 0.0259(6) Uani 1 1 d . . .
HW2A H 0.6398 0.3899 0.2213 0.039 Uiso 1 1 d R . .
HW2B H 0.7825 0.3916 0.2032 0.039 Uiso 1 1 d R . .
OW3 O 0.5356(3) 0.13307(16) 0.49838(16) 0.0353(7) Uani 1 1 d . . .
HW3A H 0.4965 0.1216 0.4467 0.053 Uiso 1 1 d GR . .
HW3B H 0.4898 0.1227 0.5468 0.053 Uiso 1 1 d GR . .
OW4 O 0.7652(4) 0.2500 0.4974(3) 0.067(2) Uani 1 2 d S T P
HW4A H 0.7942 0.2762 0.5445 0.101 Uiso 0.5 1 d GR . .
HW4B H 0.7932 0.2738 0.4435 0.101 Uiso 0.5 1 d GR . .
C1 C 0.4990(4) 0.2500 0.8037(3) 0.0174(9) Uani 1 2 d S T P
C2 C 0.4951(4) 0.2500 0.6930(3) 0.0155(9) Uani 1 2 d S T P
C3 C 0.4692(4) 0.2500 0.3130(3) 0.0153(8) Uani 1 2 d S T P
C4 C 0.4581(4) 0.2500 0.2027(3) 0.0157(9) Uani 1 2 d S T P
C5 C 0.9933(5) 0.5871(3) 0.5107(3) 0.0466(11) Uani 1 1 d . . .
H5A H 0.9726 0.5934 0.5775 0.056 Uiso 1 1 calc R . .
H5B H 1.0013 0.6413 0.4831 0.056 Uiso 1 1 calc R . .
C6 C 0.8882(5) 0.4578(3) 0.4978(3) 0.0471(12) Uani 1 1 d . . .
H6A H 0.8270 0.4281 0.4627 0.057 Uiso 1 1 calc R . .
H6B H 0.8642 0.4594 0.5643 0.057 Uiso 1 1 calc R . .
C7 C 0.7782(5) 0.5860(3) 0.4717(4) 0.0505(11) Uani 1 1 d . . .
H7A H 0.7563 0.5876 0.5380 0.076 Uiso 1 1 calc GR . .
H7B H 0.7170 0.5577 0.4363 0.076 Uiso 1 1 calc GR . .
H7C H 0.7861 0.6408 0.4479 0.076 Uiso 1 1 calc GR . .
N1 N 0.8953(3) 0.5421(2) 0.4608(2) 0.0378(8) Uani 1 1 d . . .
H1 H 0.9150 0.5396 0.3926 0.045 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
O1 Zn1 O2 178.63(12) . 6_657
O1 Zn1 O3 78.22(13) . .
O1 Zn1 O4 103.54(13) . 6_657
O2 Zn1 O3 100.41(12) 6_657 .
O4 Zn1 O2 77.83(13) 6_657 6_657
O4 Zn1 O3 178.24(12) 6_657 .
OW1 Zn1 O1 92.82(8) . .
OW1 Zn1 O1 92.82(8) 8_565 .
OW1 Zn1 O2 87.17(8) . 6_657
OW1 Zn1 O2 87.17(8) 8_565 6_657
OW1 Zn1 O3 90.18(7) . .
OW1 Zn1 O3 90.18(7) 8_565 .
OW1 Zn1 O4 89.73(7) . 6_657
OW1 Zn1 O4 89.73(7) 8_565 6_657
OW1 Zn1 OW1 174.31(17) 8_565 .
O6 Zn2 O5 166.57(12) 6_656 .
O7 Zn2 O5 76.99(12) . .
O7 Zn2 O6 116.45(12) . 6_656
O7 Zn2 O8 166.22(13) . 6_656
O8 Zn2 O5 89.24(12) 6_656 .
O8 Zn2 O6 77.33(12) 6_656 6_656
OW2 Zn2 O5 92.17(7) 8_565 .
OW2 Zn2 O5 92.17(7) . .
OW2 Zn2 O6 88.48(7) . 6_656
OW2 Zn2 O6 88.48(7) 8_565 6_656
OW2 Zn2 O7 88.01(7) . .
OW2 Zn2 O7 88.01(7) 8_565 .
OW2 Zn2 O8 92.57(7) . 6_656
OW2 Zn2 O8 92.57(7) 8_565 6_656
OW2 Zn2 OW2 173.31(15) 8_565 .
O3 Zn3 O5 179.23(12) . .
OW3 Zn3 O3 91.01(7) . .
OW3 Zn3 O3 91.01(7) 8_565 .
OW3 Zn3 O5 89.20(7) . .
OW3 Zn3 O5 89.20(7) 8_565 .
OW3 Zn3 OW3 148.3(2) . 8_565
OW3 Zn3 OW4 105.84(10) 8_565 .
OW3 Zn3 OW4 105.84(10) . .
OW4 Zn3 O3 87.10(14) . .
OW4 Zn3 O5 92.14(14) . .
O9 S1 O10 109.89(16) . .
O9 S1 O11 109.93(19) . .
O9 S1 O12 107.55(19) . .
O11 S1 O10 109.16(16) . .
O11 S1 O12 110.08(16) . .
O12 S1 O10 110.23(16) . .
C1 O1 Zn1 115.1(3) . .
C1 O2 Zn1 113.2(3) . 6_557
Zn3 O3 Zn1 133.74(15) . .
C2 O3 Zn1 111.7(3) . .
C2 O3 Zn3 114.5(3) . .
C2 O4 Zn1 114.2(3) . 6_557
Zn3 O5 Zn2 134.96(14) . .
C3 O5 Zn2 111.4(3) . .
C3 O5 Zn3 113.6(3) . .
C3 O6 Zn2 113.0(3) . 6_556
C4 O7 Zn2 116.3(3) . .
C4 O8 Zn2 116.4(3) . 6_556
Zn1 OW1 HW1A 109.4 . .
Zn1 OW1 HW1B 109.3 . .
HW1A OW1 HW1B 109.5 . .
Zn2 OW2 HW2A 107.8 . .
Zn2 OW2 HW2B 109.7 . .
HW2A OW2 HW2B 141.6 . .
Zn3 OW3 HW3A 110.3 . .
Zn3 OW3 HW3B 110.4 . .
HW3A OW3 HW3B 108.6 . .
Zn3 OW4 HW4A 111.9 . .
Zn3 OW4 HW4B 110.5 . .
HW4A OW4 HW4B 107.5 . .
O1 C1 O2 125.4(4) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 116.0(4) . .
O3 C2 C1 116.3(4) . .
O4 C2 O3 124.9(4) . .
O4 C2 C1 118.8(4) . .
O5 C3 C4 115.6(4) . .
O6 C3 O5 126.1(4) . .
O6 C3 C4 118.3(4) . .
O7 C4 O8 125.4(4) . .
O7 C4 C3 119.7(4) . .
O8 C4 C3 115.0(4) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 5_766 .
C6 C5 H5B 109.4 5_766 .
N1 C5 H5A 109.4 . .
N1 C5 H5B 109.4 . .
N1 C5 C6 111.1(4) . 5_766
C5 C6 H6A 109.1 5_766 .
C5 C6 H6B 109.1 5_766 .
H6A C6 H6B 107.9 . .
N1 C6 C5 112.4(4) . 5_766
N1 C6 H6A 109.1 . .
N1 C6 H6B 109.1 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
C5 N1 C7 110.6(4) . .
C5 N1 H1 108.3 . .
C6 N1 C5 109.6(4) . .
C6 N1 C7 111.5(4) . .
C6 N1 H1 108.3 . .
C7 N1 H1 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.083(3) .
Zn1 O2 2.174(3) 6_657
Zn1 O3 2.210(3) .
Zn1 O4 2.116(3) 6_657
Zn1 OW1 2.029(3) 8_565
Zn1 OW1 2.029(3) .
Zn2 O5 2.269(3) .
Zn2 O6 2.172(3) 6_656
Zn2 O7 2.081(3) .
Zn2 O8 2.103(3) 6_656
Zn2 OW2 2.035(2) 8_565
Zn2 OW2 2.035(2) .
Zn3 O3 2.135(3) .
Zn3 O5 2.147(3) .
Zn3 OW3 1.987(3) .
Zn3 OW3 1.987(3) 8_565
Zn3 OW4 2.008(4) .
S1 O9 1.462(3) .
S1 O10 1.477(2) .
S1 O11 1.470(3) .
S1 O12 1.473(3) .
O1 C1 1.249(6) .
O2 Zn1 2.174(3) 6_557
O2 C1 1.253(6) .
O3 C2 1.264(6) .
O4 Zn1 2.116(3) 6_557
O4 C2 1.236(6) .
O5 C3 1.267(6) .
O6 Zn2 2.172(3) 6_556
O6 C3 1.239(6) .
O7 C4 1.239(6) .
O8 Zn2 2.103(3) 6_556
O8 C4 1.263(6) .
OW1 HW1A 0.8501 .
OW1 HW1B 0.8499 .
OW2 HW2A 0.8461 .
OW2 HW2B 0.8542 .
OW3 HW3A 0.8641 .
OW3 HW3B 0.8641 .
OW4 HW4A 0.8489 .
OW4 HW4B 0.9055 .
C1 C2 1.551(7) .
C3 C4 1.550(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.512(8) 5_766
C5 N1 1.488(6) .
C6 C5 1.512(8) 5_766
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 N1 1.474(6) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C7 N1 1.492(6) .
N1 H1 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
N1 H1 O9 0.98 2.39 3.179(5) 137.6 6_656
N1 H1 O12 0.98 2.12 3.023(4) 153.2 6_656
