#------------------------------------------------------------------------------
#$Date: 2022-06-08 12:05:46 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105367.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_8105367
loop_
_publ_author_name
'Zhao, Ying'
_publ_section_title
;
 Crystal structure of poly[diaqua-(\m2-5-isopropoxyisophthalato-\k2
 O:O′)-(μ2-(1,3-bis(3,5-di(1H-imidazol-1-yl)pyridine))-κ2
 N:N′)cobalt(II)] monohydrate, C22H25N5O8Co
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1023
_journal_page_last               1025
_journal_paper_doi               10.1515/ncrs-2020-0135
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C22 H23 Co N5 O7, H2 O'
_chemical_formula_sum            'C22 H25 Co N5 O8'
_chemical_formula_weight         546.406
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 95.133(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8425(3)
_cell_length_b                   18.1807(10)
_cell_length_c                   17.0436(7)
_cell_measurement_reflns_used    2703
_cell_measurement_temperature    293.18(10)
_cell_measurement_theta_max      26.4550
_cell_measurement_theta_min      4.1130
_cell_volume                     2420.37(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.18(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -83.00 -10.00   1.00    4.00    --  -13.80 -38.00 -30.00   73
  2  ω    -20.00  24.00   1.00    4.00    --  -13.80 -99.00-150.00   44
  3  ω     37.00  76.00   1.00    4.00    --   14.74 178.00  30.00   39
  4  ω    -21.00  28.00   1.00    4.00    --   14.74 -38.00  30.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023620000
_diffrn_orient_matrix_UB_12      -0.0374402000
_diffrn_orient_matrix_UB_13      -0.0117243000
_diffrn_orient_matrix_UB_21      -0.0182131000
_diffrn_orient_matrix_UB_22      0.0109439000
_diffrn_orient_matrix_UB_23      -0.0398050000
_diffrn_orient_matrix_UB_31      0.0889511000
_diffrn_orient_matrix_UB_32      0.0012898000
_diffrn_orient_matrix_UB_33      -0.0046699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9756
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1134.052
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.5913
_refine_diff_density_min         -0.7368
_refine_diff_density_rms         0.1388
_refine_ls_d_res_high            0.8303
_refine_ls_d_res_low             6.0223
_refine_ls_goodness_of_fit_ref   1.0417
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0417
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+0.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3232
_reflns_number_total             4422
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2020-0135_suppl.cif
_cod_data_source_block           M-236
_cod_database_code               8105367
_chemical_oxdiff_formula         C1H1O1N1Co1
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O6(H6a,H6b), O7(H7a,H7b)
2.b Free rotating group:
 O8(H8a,H8b)
2.c Ternary CH refined with riding coordinates:
 C9(H9)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23)
2.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.787
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Co1 Co 0.45972(5) 0.12833(3) 0.58365(2) 0.01694(15) Uani 1.000000 .
O1 O 0.3150(3) 0.15778(14) 0.67413(13) 0.0251(6) Uani 1.000000 .
O2 O 0.1123(3) 0.07145(15) 0.67183(14) 0.0352(7) Uani 1.000000 .
O3 O 0.4188(3) 0.32259(16) 0.89436(14) 0.0387(7) Uani 1.000000 .
O4 O 0.3248(3) 0.29377(14) 1.00978(12) 0.0250(6) Uani 1.000000 .
O5 O -0.1621(4) 0.1237(2) 0.93030(18) 0.0728(12) Uani 1.000000 .
O6 O 0.2719(3) 0.04913(13) 0.54234(12) 0.0244(6) Uani 1.000000 .
H6a H 0.3135(3) 0.00790(13) 0.53264(12) 0.0366(9) Uiso 1.000000 R
H6b H 0.2063(3) 0.04084(13) 0.57842(12) 0.0366(9) Uiso 1.000000 R
O7 O 0.6022(3) 0.09301(13) 0.48608(12) 0.0251(6) Uani 1.000000 .
H7a H 0.5445(3) 0.11900(13) 0.45514(12) 0.0376(9) Uiso 1.000000 R
H7b H 0.7009(3) 0.11268(13) 0.49061(12) 0.0376(9) Uiso 1.000000 R
N1 N 0.6454(3) 0.20874(17) 0.61796(16) 0.0252(7) Uani 1.000000 .
N2 N 0.7983(3) 0.29048(18) 0.68969(16) 0.0274(8) Uani 1.000000 .
N3 N 0.8642(3) 0.36497(18) 0.89065(16) 0.0300(8) Uani 1.000000 .
N4 N 1.2312(3) 0.45518(17) 0.81277(15) 0.0216(7) Uani 1.000000 .
N5 N 1.4164(3) 0.54389(17) 0.84560(16) 0.0234(7) Uani 1.000000 .
C1 C 0.1468(4) 0.1524(2) 0.7820(2) 0.0235(9) Uani 1.000000 .
C2 C 0.2456(4) 0.2062(2) 0.82025(18) 0.0222(8) Uani 1.000000 .
H2 H 0.3343(4) 0.2276(2) 0.79557(18) 0.0266(10) Uiso 1.000000 R
C3 C 0.2140(4) 0.2289(2) 0.89552(19) 0.0201(8) Uani 1.000000 .
C4 C 0.0784(4) 0.1987(2) 0.9304(2) 0.0313(10) Uani 1.000000 .
H4 H 0.0563(4) 0.2135(2) 0.9807(2) 0.0376(12) Uiso 1.000000 R
C5 C -0.0255(5) 0.1461(2) 0.8906(2) 0.0379(11) Uani 1.000000 .
C6 C 0.0103(4) 0.1216(2) 0.8169(2) 0.0330(10) Uani 1.000000 .
H6 H -0.0562(4) 0.0851(2) 0.7911(2) 0.0396(12) Uiso 1.000000 R
C7 C 0.1923(4) 0.1247(2) 0.70269(19) 0.0220(8) Uani 1.000000 .
C8 C 0.3276(4) 0.2861(2) 0.9366(2) 0.0215(8) Uani 1.000000 .
C9 C -0.2727(5) 0.0669(3) 0.8991(3) 0.0511(13) Uani 1.000000 .
H9 H -0.2834(5) 0.0694(3) 0.8414(3) 0.0613(16) Uiso 1.000000 R
C10 C -0.2007(7) -0.0050(3) 0.9249(4) 0.101(2) Uani 1.000000 .
H10a H -0.0849(19) -0.0086(10) 0.911(2) 0.151(3) Uiso 1.000000 GR
H10b H -0.202(5) -0.0095(10) 0.9809(5) 0.151(3) Uiso 1.000000 GR
H10c H -0.268(3) -0.0436(3) 0.8993(19) 0.151(3) Uiso 1.000000 GR
C11 C -0.4430(6) 0.0817(4) 0.9292(3) 0.092(2) Uani 1.000000 .
H11a H -0.4332(13) 0.077(2) 0.9856(4) 0.138(3) Uiso 1.000000 GR
H11b H -0.480(2) 0.1306(8) 0.915(2) 0.138(3) Uiso 1.000000 GR
H11c H -0.5254(13) 0.0468(14) 0.9067(19) 0.138(3) Uiso 1.000000 GR
C13 C 0.7166(5) 0.2577(2) 0.5692(2) 0.0428(12) Uani 1.000000 .
H13 H 0.7023(5) 0.2562(2) 0.5145(2) 0.0513(14) Uiso 1.000000 R
C14 C 0.8102(5) 0.3082(3) 0.6117(2) 0.0475(12) Uani 1.000000 .
H14 H 0.8707(5) 0.3472(3) 0.5923(2) 0.0570(15) Uiso 1.000000 R
C15 C 0.6955(4) 0.2313(2) 0.6894(2) 0.0271(9) Uani 1.000000 .
H15 H 0.6634(4) 0.2088(2) 0.7348(2) 0.0326(11) Uiso 1.000000 R
C16 C 0.7979(4) 0.3296(2) 0.8264(2) 0.0288(9) Uani 1.000000 .
H16 H 0.6971(4) 0.3031(2) 0.8292(2) 0.0345(11) Uiso 1.000000 R
C17 C 0.8726(4) 0.3306(2) 0.75616(19) 0.0220(8) Uani 1.000000 .
C18 C 1.0193(4) 0.3718(2) 0.7505(2) 0.0251(9) Uani 1.000000 .
H18 H 1.0723(4) 0.3734(2) 0.7038(2) 0.0302(10) Uiso 1.000000 R
C19 C 1.0838(4) 0.4099(2) 0.8154(2) 0.0213(8) Uani 1.000000 .
C20 C 1.0067(4) 0.4036(2) 0.8851(2) 0.0273(9) Uani 1.000000 .
H20 H 1.0565(4) 0.4273(2) 0.9297(2) 0.0327(11) Uiso 1.000000 R
C21 C 1.2645(4) 0.5168(2) 0.85533(19) 0.0238(9) Uani 1.000000 .
H21 H 1.1886(4) 0.5377(2) 0.88785(19) 0.0285(10) Uiso 1.000000 R
C22 C 1.3737(4) 0.4418(2) 0.7725(2) 0.0297(9) Uani 1.000000 .
H22 H 1.3895(4) 0.4030(2) 0.7383(2) 0.0357(11) Uiso 1.000000 R
C23 C 1.4845(4) 0.4964(2) 0.7932(2) 0.0278(9) Uani 1.000000 .
H23 H 1.5920(4) 0.5014(2) 0.7749(2) 0.0334(11) Uiso 1.000000 R
O8 O 0.2895(5) 0.31227(17) 0.63523(18) 0.0568(9) Uani 1.000000 .
H8a H 0.301(6) 0.2717(12) 0.660(2) 0.0852(13) Uiso 1.000000 G
H8b H 0.298(6) 0.301(2) 0.5874(7) 0.0852(13) Uiso 1.000000 G
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O4 Co1 O1 89.54(9) 4_565 .
O6 Co1 O1 90.70(9) . .
O6 Co1 O4 87.81(9) . 4_565
O7 Co1 O1 176.99(9) . .
O7 Co1 O4 90.37(8) . 4_565
O7 Co1 O6 86.29(9) . .
N1 Co1 O1 91.44(10) . .
N1 Co1 O4 89.83(10) . 4_565
N1 Co1 O6 176.81(10) . .
N1 Co1 O7 91.56(10) . .
N5 Co1 O1 90.99(10) 2_746 .
N5 Co1 O4 175.89(10) 2_746 4_565
N5 Co1 O6 88.10(10) 2_746 .
N5 Co1 O7 88.89(10) 2_746 .
N5 Co1 N1 94.23(11) 2_746 .
C7 O1 Co1 130.5(2) . .
C8 O4 Co1 127.8(2) . 4_566
C9 O5 C5 120.4(3) . .
H6a O6 Co1 113.5 . .
H6b O6 Co1 109.0 . .
H6b O6 H6a 104.8 . .
H7a O7 Co1 91.7 . .
H7b O7 Co1 109.4 . .
H7b O7 H7a 105.3 . .
C13 N1 Co1 126.2(2) . .
C15 N1 Co1 128.0(2) . .
C15 N1 C13 104.8(3) . .
C15 N2 C14 106.0(3) . .
C17 N2 C14 126.0(3) . .
C17 N2 C15 127.9(3) . .
C20 N3 C16 117.6(3) . .
C21 N4 C19 125.6(3) . .
C22 N4 C19 127.4(3) . .
C22 N4 C21 106.7(3) . .
C21 N5 Co1 124.8(2) . 2_756
C23 N5 Co1 129.2(2) . 2_756
C23 N5 C21 104.7(3) . .
C6 C1 C2 120.4(3) . .
C7 C1 C2 119.5(3) . .
C7 C1 C6 120.0(3) . .
H2 C2 C1 119.7(2) . .
C3 C2 C1 120.6(3) . .
C3 C2 H2 119.7(2) . .
C4 C3 C2 119.1(3) . .
C8 C3 C2 119.3(3) . .
C8 C3 C4 121.6(3) . .
H4 C4 C3 119.8(2) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8(2) . .
C4 C5 O5 114.2(3) . .
C6 C5 O5 125.4(3) . .
C6 C5 C4 120.3(3) . .
C5 C6 C1 119.1(3) . .
H6 C6 C1 120.5(2) . .
H6 C6 C5 120.5(2) . .
O2 C7 O1 125.3(3) . .
C1 C7 O1 115.6(3) . .
C1 C7 O2 119.1(3) . .
O4 C8 O3 125.1(3) . .
C3 C8 O3 116.4(3) . .
C3 C8 O4 118.5(3) . .
H9 C9 O5 109.7(2) . .
C10 C9 O5 109.1(4) . .
C10 C9 H9 109.7(3) . .
C11 C9 O5 105.9(4) . .
C11 C9 H9 109.7(3) . .
C11 C9 C10 112.7(5) . .
H10a C10 C9 109.5 . .
H10b C10 C9 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C9 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H11a C11 C9 109.5 . .
H11b C11 C9 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C9 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H13 C13 N1 124.78(19) . .
C14 C13 N1 110.4(3) . .
C14 C13 H13 124.8(2) . .
C13 C14 N2 106.2(3) . .
H14 C14 N2 126.9(2) . .
H14 C14 C13 126.9(2) . .
N2 C15 N1 112.5(3) . .
H15 C15 N1 123.7(2) . .
H15 C15 N2 123.73(19) . .
H16 C16 N3 118.63(19) . .
C17 C16 N3 122.7(3) . .
C17 C16 H16 118.6(2) . .
C16 C17 N2 120.5(3) . .
C18 C17 N2 120.3(3) . .
C18 C17 C16 119.2(3) . .
H18 C18 C17 121.0(2) . .
C19 C18 C17 117.9(3) . .
C19 C18 H18 121.0(2) . .
C18 C19 N4 120.8(3) . .
C20 C19 N4 119.5(3) . .
C20 C19 C18 119.7(3) . .
C19 C20 N3 122.6(3) . .
H20 C20 N3 118.68(19) . .
H20 C20 C19 118.68(19) . .
N5 C21 N4 112.2(3) . .
H21 C21 N4 123.90(19) . .
H21 C21 N5 123.9(2) . .
H22 C22 N4 127.1(2) . .
C23 C22 N4 105.7(3) . .
C23 C22 H22 127.1(2) . .
C22 C23 N5 110.6(3) . .
H23 C23 N5 124.68(19) . .
H23 C23 C22 124.7(2) . .
H8b O8 H8a 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.065(2) .
Co1 O4 2.115(2) 4_565
Co1 O6 2.134(2) .
Co1 O7 2.181(2) .
Co1 N1 2.109(3) .
Co1 N5 2.132(3) 2_746
O1 C7 1.269(4) .
O2 C7 1.244(4) .
O3 C8 1.250(4) .
O4 C8 1.257(4) .
O5 C5 1.378(4) .
O5 C9 1.421(5) .
O6 H6a 0.8397 .
O6 H6b 0.8499 .
O7 H7a 0.8145 .
O7 H7b 0.8500 .
N1 C13 1.370(4) .
N1 C15 1.311(4) .
N2 C14 1.379(5) .
N2 C15 1.345(4) .
N2 C17 1.427(4) .
N3 C16 1.335(4) .
N3 C20 1.330(4) .
N4 C19 1.424(4) .
N4 C21 1.347(4) .
N4 C22 1.384(4) .
N5 C21 1.313(4) .
N5 C23 1.383(4) .
C1 C2 1.375(5) .
C1 C6 1.389(5) .
C1 C7 1.514(5) .
C2 H2 0.9300 .
C2 C3 1.391(4) .
C3 C4 1.378(4) .
C3 C8 1.501(5) .
C4 H4 0.9300 .
C4 C5 1.393(5) .
C5 C6 1.385(5) .
C6 H6 0.9300 .
C9 H9 0.9800 .
C9 C10 1.475(7) .
C9 C11 1.498(6) .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C13 H13 0.9300 .
C13 C14 1.346(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.380(5) .
C17 C18 1.384(4) .
C18 H18 0.9300 .
C18 C19 1.363(4) .
C19 C20 1.385(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C22 C23 1.346(5) .
C23 H23 0.9300 .
O8 H8a 0.8499 .
O8 H8b 0.8499 .
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
O6 H6a O7 0.8397 1.986(3) 2.824(3) 175.68(9) 3_656
O6 H6b O2 0.8499 1.897(3) 2.664(3) 149.45(10) .
O7 H7a O3 0.8145 1.729(3) 2.542(3) 176.45(11) 4_565
O7 H7b N3 0.8500 2.258(4) 2.837(4) 125.49(9) 4_565
O8 H8a O1 0.8499 2.087(17) 2.889(4) 157(4) .
