#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:52:47 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713672.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_7713672
loop_
_publ_author_name
'Chen, Yating'
'Ke, zhilin'
'Yuan, Lingyu'
'Liang, Meixiang'
'Zhang, Shuhua'
_publ_section_title
;
 Hydrazylpyridine salicylaldehyde-copper(II)-1,10-phenanthroline complexes
 as potential anticancer agents: synthesis, characterization and
 anticancer evaluation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01750H
_journal_year                    2023
_chemical_formula_moiety         'C38 H28 Cl2 Cu N8 O4'
_chemical_formula_sum            'C38 H28 Cl2 Cu N8 O4'
_chemical_formula_weight         795.12
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.958(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5505(9)
_cell_length_b                   10.7298(9)
_cell_length_c                   25.0311(19)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2180
_cell_measurement_theta_min      2.5280
_cell_volume                     3546.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 119.00   1.00    8.50    --   30.00  54.00 -30.00  182
  2  ω     -4.00  51.00   1.00    8.50    --   30.00  54.00  60.00   55
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135239000
_diffrn_orient_matrix_UB_12      0.0068505000
_diffrn_orient_matrix_UB_13      0.0256198000
_diffrn_orient_matrix_UB_21      -0.0519033000
_diffrn_orient_matrix_UB_22      -0.0053341000
_diffrn_orient_matrix_UB_23      -0.0132025000
_diffrn_orient_matrix_UB_31      0.0028457000
_diffrn_orient_matrix_UB_32      -0.0655422000
_diffrn_orient_matrix_UB_33      0.0038037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12992
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0480
_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)+(0.0465P)²+2.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                4051
_reflns_number_total             6216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           201113c
_cod_database_code               7713672
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C20(H20), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C25(H25A,H25B,H25C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.809
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.53369(3) 0.74326(4) 0.653267(19) 0.03049(15) Uani 1 d . . .
Cl1 Cl 0.87027(10) 0.75852(16) 0.55534(5) 0.0749(4) Uani 1 d . . .
O1 O 0.39013(19) 0.7793(3) 0.62927(12) 0.0396(7) Uani 1 d . . .
N1 N 0.5746(2) 0.8194(3) 0.57738(14) 0.0397(8) Uani 1 d . . .
C1 C 0.5813(3) 0.7664(4) 0.53098(18) 0.0475(11) Uani 1 d . . .
H1 H 0.5668 0.6819 0.5260 0.057 Uiso 1 calc . . R
Cl2 Cl 0.96683(12) 0.84290(19) 0.90179(7) 0.0993(6) Uani 1 d . . .
O2 O 0.2243(2) 0.8918(3) 0.57911(14) 0.0530(8) Uani 1 d . . .
N2 N 0.5642(2) 0.9233(3) 0.67456(13) 0.0327(8) Uani 1 d . . .
C2 C 0.6094(4) 0.8332(5) 0.4888(2) 0.0572(13) Uani 1 d . . .
H2 H 0.6126 0.7935 0.4563 0.069 Uiso 1 calc . . R
O3 O 0.6637(2) 0.4019(3) 0.78425(12) 0.0458(7) Uani 1 d . . .
H3 H 0.6741 0.3649 0.8137 0.069 Uiso 1 calc . . GR
N3 N 0.5104(2) 0.5667(3) 0.63825(14) 0.0365(8) Uani 1 d . . .
C3 C 0.6319(4) 0.9550(5) 0.4955(2) 0.0602(14) Uani 1 d . . .
H3A H 0.6510 0.9991 0.4675 0.072 Uiso 1 calc . . R
O4 O 0.8095(2) 0.2369(3) 0.82489(14) 0.0587(9) Uani 1 d . . .
N4 N 0.5869(2) 0.4840(3) 0.66266(15) 0.0400(9) Uani 1 d . . .
C4 C 0.6269(3) 1.0164(4) 0.54453(19) 0.0465(11) Uani 1 d . . .
N5 N 0.6606(2) 0.6716(3) 0.69320(13) 0.0330(8) Uani 1 d . . .
C5 C 0.6486(4) 1.1454(5) 0.5555(2) 0.0595(14) Uani 1 d . . .
H5 H 0.6683 1.1943 0.5290 0.071 Uiso 1 calc . . R
N6 N 0.7470(2) 0.7342(3) 0.72431(13) 0.0351(8) Uani 1 d . . .
C6 C 0.6412(4) 1.1971(5) 0.6027(2) 0.0565(13) Uani 1 d . . .
H6 H 0.6555 1.2814 0.6086 0.068 Uiso 1 calc . . R
N7 N 0.8115(2) 0.7595(3) 0.64707(14) 0.0414(9) Uani 1 d . . .
C7 C 0.6114(3) 1.1251(4) 0.64473(19) 0.0427(11) Uani 1 d . . .
N8 N 0.8427(3) 0.7865(4) 0.80972(15) 0.0473(9) Uani 1 d . . .
C8 C 0.6043(3) 1.1745(4) 0.6954(2) 0.0490(12) Uani 1 d . . .
H8 H 0.6149 1.2591 0.7023 0.059 Uiso 1 calc . . R
C9 C 0.5822(3) 1.0989(4) 0.7341(2) 0.0481(12) Uani 1 d . . .
H9 H 0.5806 1.1308 0.7684 0.058 Uiso 1 calc . . R
C10 C 0.5614(3) 0.9726(4) 0.72273(18) 0.0405(10) Uani 1 d . . .
H10 H 0.5452 0.9220 0.7497 0.049 Uiso 1 calc . . R
C11 C 0.5902(3) 0.9981(4) 0.63554(17) 0.0351(9) Uani 1 d . . .
C12 C 0.5969(3) 0.9422(4) 0.58448(17) 0.0353(9) Uani 1 d . . .
C13 C 0.1264(4) 0.9447(5) 0.5631(3) 0.096(2) Uani 1 d . . .
H13A H 0.1124 0.9639 0.5246 0.144 Uiso 1 calc . . GR
H13B H 0.1234 1.0197 0.5836 0.144 Uiso 1 calc . . GR
H13C H 0.0771 0.8864 0.5701 0.144 Uiso 1 calc . . GR
C14 C 0.2377(3) 0.7718(4) 0.56249(18) 0.0421(10) Uani 1 d . . .
C15 C 0.1718(3) 0.7102(5) 0.5219(2) 0.0611(14) Uani 1 d . . .
H15 H 0.1127 0.7499 0.5037 0.073 Uiso 1 calc . . R
C16 C 0.1912(4) 0.5898(5) 0.5073(2) 0.0688(16) Uani 1 d . . .
H16 H 0.1459 0.5492 0.4793 0.083 Uiso 1 calc . . R
C17 C 0.2772(4) 0.5311(5) 0.5343(2) 0.0595(14) Uani 1 d . . .
H17 H 0.2894 0.4496 0.5249 0.071 Uiso 1 calc . . R
C18 C 0.3479(3) 0.5914(4) 0.57599(18) 0.0414(10) Uani 1 d . . .
C19 C 0.3299(3) 0.7159(4) 0.59083(16) 0.0355(10) Uani 1 d . . .
C20 C 0.4343(3) 0.5210(4) 0.60380(18) 0.0441(11) Uani 1 d . . .
H20 H 0.4352 0.4361 0.5963 0.053 Uiso 1 calc . . R
C21 C 0.6644(3) 0.5475(4) 0.69110(16) 0.0327(9) Uani 1 d . . .
C22 C 0.7530(3) 0.4706(4) 0.71916(17) 0.0379(10) Uani 1 d . . .
C23 C 0.7483(3) 0.3965(4) 0.76334(17) 0.0367(10) Uani 1 d . . .
C24 C 0.8269(3) 0.3117(4) 0.78426(18) 0.0430(11) Uani 1 d . . .
C25 C 0.8790(4) 0.1417(5) 0.8450(2) 0.0643(14) Uani 1 d . . .
H25A H 0.8860 0.0880 0.8154 0.096 Uiso 1 calc . . GR
H25B H 0.8549 0.0942 0.8720 0.096 Uiso 1 calc . . GR
H25C H 0.9435 0.1777 0.8614 0.096 Uiso 1 calc . . GR
C26 C 0.9113(3) 0.3093(5) 0.7622(2) 0.0545(13) Uani 1 d . . .
H26 H 0.9643 0.2553 0.7766 0.065 Uiso 1 calc . . R
C27 C 0.9177(3) 0.3860(5) 0.7194(2) 0.0614(14) Uani 1 d . . .
H27 H 0.9755 0.3844 0.7052 0.074 Uiso 1 calc . . R
C28 C 0.8392(3) 0.4656(5) 0.6969(2) 0.0519(12) Uani 1 d . . .
H28 H 0.8434 0.5157 0.6672 0.062 Uiso 1 calc . . R
C29 C 0.7979(3) 0.8112(4) 0.69350(17) 0.0366(10) Uani 1 d . . .
C30 C 0.8262(3) 0.9322(4) 0.70848(19) 0.0456(11) Uani 1 d . . .
H30 H 0.8168 0.9653 0.7413 0.055 Uiso 1 calc . . R
C31 C 0.8690(4) 1.0028(5) 0.6735(2) 0.0584(13) Uani 1 d . . .
H31 H 0.8881 1.0847 0.6825 0.070 Uiso 1 calc . . R
C32 C 0.8832(3) 0.9521(5) 0.6257(2) 0.0602(14) Uani 1 d . . .
H32 H 0.9122 0.9977 0.6016 0.072 Uiso 1 calc . . R
C33 C 0.8529(3) 0.8317(5) 0.61502(19) 0.0506(12) Uani 1 d . . .
C34 C 0.7557(3) 0.7424(4) 0.78002(16) 0.0357(9) Uani 1 d . . .
C35 C 0.6788(3) 0.6985(5) 0.8037(2) 0.0545(13) Uani 1 d . . .
H35 H 0.6190 0.6674 0.7820 0.065 Uiso 1 calc . . R
C36 C 0.6928(4) 0.7021(6) 0.8585(2) 0.0759(17) Uani 1 d . . .
H36 H 0.6422 0.6727 0.8749 0.091 Uiso 1 calc . . R
C37 C 0.7807(4) 0.7485(5) 0.8905(2) 0.0706(16) Uani 1 d . . .
H37 H 0.7911 0.7532 0.9284 0.085 Uiso 1 calc . . R
C38 C 0.8518(4) 0.7872(5) 0.8634(2) 0.0576(13) Uani 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 N1 94.92(12) . . ?
O1 Cu1 N2 91.29(12) . . ?
O1 Cu1 N3 91.50(12) . . ?
O1 Cu1 N5 161.35(13) . . ?
N2 Cu1 N1 78.51(13) . . ?
N3 Cu1 N1 104.55(13) . . ?
N3 Cu1 N2 175.66(14) . . ?
N5 Cu1 N1 102.78(13) . . ?
N5 Cu1 N2 97.89(13) . . ?
N5 Cu1 N3 78.50(13) . . ?
C19 O1 Cu1 122.8(2) . . ?
C1 N1 Cu1 131.9(3) . . ?
C1 N1 C12 118.6(4) . . ?
C12 N1 Cu1 109.4(3) . . ?
N1 C1 C2 122.0(4) . . ?
C14 O2 C13 117.8(4) . . ?
C10 N2 Cu1 125.1(3) . . ?
C10 N2 C11 118.7(4) . . ?
C11 N2 Cu1 116.2(3) . . ?
C3 C2 C1 119.9(5) . . ?
N4 N3 Cu1 117.5(2) . . ?
C20 N3 Cu1 125.0(3) . . ?
C20 N3 N4 117.1(3) . . ?
C2 C3 C4 120.6(4) . . ?
C24 O4 C25 119.0(4) . . ?
C21 N4 N3 109.3(3) . . ?
C3 C4 C5 125.0(4) . . ?
C12 C4 C3 115.7(4) . . ?
C12 C4 C5 119.4(4) . . ?
N6 N5 Cu1 128.3(2) . . ?
C21 N5 Cu1 114.3(2) . . ?
C21 N5 N6 117.3(3) . . ?
C6 C5 C4 121.5(5) . . ?
C29 N6 N5 114.9(3) . . ?
C34 N6 N5 117.3(3) . . ?
C34 N6 C29 125.1(3) . . ?
C5 C6 C7 121.1(5) . . ?
C33 N7 C29 116.3(4) . . ?
C8 C7 C6 123.3(4) . . ?
C8 C7 C11 117.7(4) . . ?
C11 C7 C6 119.0(4) . . ?
C38 N8 C34 116.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C9 C10 120.3(4) . . ?
N2 C10 C9 121.7(4) . . ?
N2 C11 C7 121.9(4) . . ?
N2 C11 C12 118.0(4) . . ?
C7 C11 C12 120.1(4) . . ?
N1 C12 C4 123.2(4) . . ?
N1 C12 C11 117.8(4) . . ?
C4 C12 C11 118.9(4) . . ?
O2 C14 C19 113.8(4) . . ?
C15 C14 O2 124.7(4) . . ?
C15 C14 C19 121.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C17 C16 C15 119.5(5) . . ?
C16 C17 C18 121.3(5) . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 C20 117.6(4) . . ?
C19 C18 C20 122.5(4) . . ?
O1 C19 C14 118.8(4) . . ?
O1 C19 C18 124.6(4) . . ?
C18 C19 C14 116.6(4) . . ?
N3 C20 C18 124.7(4) . . ?
N4 C21 N5 120.3(3) . . ?
N4 C21 C22 115.3(3) . . ?
N5 C21 C22 124.5(3) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 C28 119.3(4) . . ?
C28 C22 C21 119.1(4) . . ?
O3 C23 C22 118.6(4) . . ?
O3 C23 C24 121.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
O4 C24 C23 114.6(4) . . ?
O4 C24 C26 126.0(4) . . ?
C26 C24 C23 119.3(4) . . ?
C27 C26 C24 120.4(4) . . ?
C26 C27 C28 120.7(4) . . ?
C27 C28 C22 119.7(4) . . ?
N7 C29 N6 114.3(4) . . ?
N7 C29 C30 122.7(4) . . ?
C30 C29 N6 122.8(4) . . ?
C31 C30 C29 118.3(4) . . ?
C32 C31 C30 119.9(5) . . ?
C33 C32 C31 117.0(5) . . ?
N7 C33 Cl1 114.3(4) . . ?
N7 C33 C32 125.7(5) . . ?
C32 C33 Cl1 120.0(4) . . ?
N6 C34 C35 120.5(4) . . ?
N8 C34 N6 116.9(3) . . ?
N8 C34 C35 122.5(4) . . ?
C36 C35 C34 118.5(4) . . ?
C35 C36 C37 120.8(5) . . ?
C38 C37 C36 116.1(5) . . ?
N8 C38 Cl2 115.5(4) . . ?
N8 C38 C37 126.1(5) . . ?
C37 C38 Cl2 118.4(4) . . ?
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
Cu1 O1 1.942(3) . ?
Cu1 N1 2.248(3) . ?
Cu1 N2 2.022(3) . ?
Cu1 N3 1.943(3) . ?
Cu1 N5 1.943(3) . ?
Cl1 C33 1.750(5) . ?
O1 C19 1.305(5) . ?
N1 C1 1.315(5) . ?
N1 C12 1.354(5) . ?
C1 C2 1.397(6) . ?
Cl2 C38 1.743(5) . ?
O2 C13 1.415(5) . ?
O2 C14 1.378(5) . ?
N2 C10 1.325(5) . ?
N2 C11 1.369(5) . ?
C2 C3 1.343(7) . ?
O3 C23 1.364(5) . ?
N3 N4 1.398(4) . ?
N3 C20 1.284(5) . ?
C3 C4 1.408(7) . ?
O4 C24 1.357(5) . ?
O4 C25 1.404(5) . ?
N4 C21 1.319(5) . ?
C4 C5 1.429(7) . ?
C4 C12 1.408(6) . ?
N5 N6 1.421(4) . ?
N5 C21 1.335(5) . ?
C5 C6 1.329(7) . ?
N6 C29 1.411(5) . ?
N6 C34 1.376(5) . ?
C6 C7 1.434(6) . ?
N7 C29 1.337(5) . ?
N7 C33 1.326(6) . ?
C7 C8 1.396(6) . ?
C7 C11 1.401(6) . ?
N8 C34 1.332(5) . ?
N8 C38 1.322(6) . ?
C8 C9 1.348(6) . ?
C9 C10 1.400(6) . ?
C11 C12 1.432(6) . ?
C14 C15 1.363(6) . ?
C14 C19 1.424(6) . ?
C15 C16 1.385(7) . ?
C16 C17 1.363(7) . ?
C17 C18 1.407(6) . ?
C18 C19 1.422(6) . ?
C18 C20 1.435(6) . ?
C21 C22 1.495(5) . ?
C22 C23 1.375(6) . ?
C22 C28 1.403(6) . ?
C23 C24 1.409(6) . ?
C24 C26 1.376(6) . ?
C26 C27 1.371(7) . ?
C27 C28 1.382(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.379(6) . ?
C31 C32 1.366(7) . ?
C32 C33 1.364(7) . ?
C34 C35 1.391(6) . ?
C35 C36 1.343(7) . ?
C36 C37 1.371(7) . ?
C37 C38 1.361(7) . ?
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
O3 H3 O1 0.82 2.05 2.767(4) 145.8 2_646
O3 H3 O4 0.82 2.26 2.678(4) 112.2 .
