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#$Date: 2025-02-05 21:26:38 +0200 (Wed, 05 Feb 2025) $
#$Revision: 297597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573848.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_1573848
loop_
_publ_author_name
'Maximilian H. Pohle'
'Michael Böhme'
'Thomas Lohmiller'
'Sven Ziegenbalg'
'Louis Blechschmidt'
'Helmar Görls'
'Alexander Schnegg'
'Winfried Plass'
_publ_contact_author
;
      Winfried Plass
      Institut für Anorganische und Analytische Chemie
      Friedrich-Schiller-Universität Jena
      Humboldtstr. 8
      07743 Jena
      Germany
;
_publ_contact_author_email       sekr.plass@uni-jena.de
_publ_contact_author_fax         '03641 948 132'
_publ_contact_author_phone       '03641 948 130'
_publ_section_title
;
 Magnetic Anisotropy and Relaxation of Pseudotetrahedral [N₂O₂]
 Bis-Chelate Cobalt(II) Single-Ion Magnets Controlled by Dihedral Twist
 Through Solvomorphism
;
_journal_coden_ASTM              CEUJED
_journal_issue                   14
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              e202202966(1)
_journal_page_last               e202202966(7)
_journal_paper_doi               10.1002/chem.202202966
_journal_volume                  29
_journal_year                    2023
_chemical_formula_moiety         'C38 H28 Co N2 O2, 2(C H4 O)'
_chemical_formula_sum            'C40 H36 Co N2 O4'
_chemical_formula_weight         667.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.048(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5799(4)
_cell_length_b                   19.2608(5)
_cell_length_c                   13.4268(4)
_cell_measurement_reflns_used    36146
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.680
_cell_measurement_theta_min      1.057
_cell_volume                     3252.76(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.057
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0723
_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)+(0.0896P)²+15.3786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4970
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            FO5341.cif
_cod_data_source_block           FO5341_1*2MeOH
_cod_original_cell_volume        3252.75(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573848
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78091(5) 0.75397(3) -0.00170(6) 0.0175(2) Uani 1 1 d . . . . .
O1 O 0.8854(3) 0.81129(19) 0.0659(3) 0.0221(9) Uani 1 1 d . . . . .
O2 O 0.8828(3) 0.6934(2) -0.0584(3) 0.0218(9) Uani 1 1 d . . . . .
N1 N 0.6796(4) 0.7540(2) 0.1124(4) 0.0185(11) Uani 1 1 d . . . . .
N2 N 0.6836(4) 0.7547(2) -0.1232(4) 0.0173(10) Uani 1 1 d . . . . .
C1 C 0.8722(5) 0.8476(3) 0.1484(4) 0.0177(12) Uani 1 1 d . . . . .
C2 C 0.9536(5) 0.8935(3) 0.1793(4) 0.0208(12) Uani 1 1 d . . . . .
H2A H 1.016539 0.896509 0.141472 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9438(5) 0.9346(3) 0.2639(5) 0.0252(13) Uani 1 1 d . . . . .
H3A H 0.999220 0.965826 0.282388 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8536(5) 0.9302(3) 0.3211(4) 0.0246(13) Uani 1 1 d . . . . .
H4A H 0.846534 0.958223 0.378835 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7745(5) 0.8846(3) 0.2931(4) 0.0214(12) Uani 1 1 d . . . . .
H5A H 0.713041 0.881370 0.332878 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7810(5) 0.8422(2) 0.2073(4) 0.0167(11) Uani 1 1 d . . . . .
C7 C 0.6928(5) 0.7961(3) 0.1875(4) 0.0188(12) Uani 1 1 d . . . . .
H7A H 0.637729 0.796474 0.234933 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5830(5) 0.7159(3) 0.1058(4) 0.0179(12) Uani 1 1 d . . . . .
C9 C 0.4852(5) 0.7491(3) 0.1171(5) 0.0243(14) Uani 1 1 d . . . . .
H9A H 0.483901 0.796839 0.134836 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3909(5) 0.7142(3) 0.1033(5) 0.0292(14) Uani 1 1 d . . . . .
H10A H 0.325274 0.737816 0.111241 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3914(5) 0.6441(3) 0.0775(5) 0.0284(14) Uani 1 1 d . . . . .
H11A H 0.326402 0.619628 0.067846 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4875(5) 0.6105(3) 0.0661(5) 0.0273(14) Uani 1 1 d . . . . .
H12A H 0.487675 0.562690 0.048990 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5839(5) 0.6448(3) 0.0789(4) 0.0196(12) Uani 1 1 d . . . . .
C14 C 0.6846(5) 0.6058(3) 0.0686(5) 0.0235(13) Uani 1 1 d . . . . .
C15 C 0.6994(6) 0.5645(3) -0.0156(5) 0.0305(15) Uani 1 1 d . . . . .
H15A H 0.647968 0.563805 -0.068285 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7905(7) 0.5246(3) -0.0204(6) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.801898 0.496655 -0.077619 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8667(6) 0.5244(4) 0.0574(7) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.928682 0.496488 0.052832 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8510(6) 0.5650(3) 0.1406(6) 0.0416(18) Uani 1 1 d . . . . .
H18A H 0.901815 0.564651 0.193794 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7626(5) 0.6057(3) 0.1464(5) 0.0307(15) Uani 1 1 d . . . . .
H19A H 0.752976 0.634215 0.203221 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8755(4) 0.6609(2) -0.1432(4) 0.0164(11) Uani 1 1 d . . . . .
C21 C 0.9591(5) 0.6153(3) -0.1701(4) 0.0210(12) Uani 1 1 d . . . . .
H21A H 1.020118 0.611338 -0.127716 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9532(5) 0.5767(3) -0.2563(4) 0.0252(13) Uani 1 1 d . . . . .
H22A H 1.009726 0.546106 -0.271703 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8650(5) 0.5817(3) -0.3224(5) 0.0245(13) Uani 1 1 d . . . . .
H23A H 0.861359 0.554227 -0.381137 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7849(5) 0.6267(3) -0.3001(4) 0.0199(11) Uani 1 1 d . . . . .
H24A H 0.725831 0.630822 -0.344818 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7877(5) 0.6674(3) -0.2123(4) 0.0177(11) Uani 1 1 d . . . . .
C26 C 0.6978(5) 0.7124(3) -0.1980(4) 0.0191(12) Uani 1 1 d . . . . .
H26A H 0.643343 0.711295 -0.247903 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5836(5) 0.7897(3) -0.1211(4) 0.0175(11) Uani 1 1 d . . . . .
C28 C 0.4890(5) 0.7539(3) -0.1399(5) 0.0219(13) Uani 1 1 d . . . . .
H28A H 0.491951 0.706644 -0.160050 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3908(5) 0.7856(3) -0.1297(5) 0.0257(13) Uani 1 1 d . . . . .
H29A H 0.327176 0.760454 -0.143210 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3867(5) 0.8542(3) -0.0997(5) 0.0286(14) Uani 1 1 d . . . . .
H30A H 0.319915 0.876463 -0.092302 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4794(5) 0.8903(3) -0.0805(5) 0.0250(13) Uani 1 1 d . . . . .
H31A H 0.475195 0.937430 -0.059920 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5795(5) 0.8598(3) -0.0903(4) 0.0197(12) Uani 1 1 d . . . . .
C33 C 0.6757(5) 0.9022(3) -0.0689(4) 0.0208(12) Uani 1 1 d . . . . .
C34 C 0.6832(5) 0.9407(3) 0.0196(5) 0.0239(13) Uani 1 1 d . . . . .
H34A H 0.628431 0.936864 0.067138 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7687(6) 0.9841(3) 0.0392(5) 0.0309(15) Uani 1 1 d . . . . .
H35A H 0.772607 1.009353 0.099918 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8478(6) 0.9907(3) -0.0294(6) 0.0369(17) Uani 1 1 d . . . . .
H36A H 0.906410 1.020774 -0.016660 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8412(6) 0.9531(3) -0.1173(6) 0.0385(17) Uani 1 1 d . . . . .
H37A H 0.895820 0.957727 -0.164741 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7564(5) 0.9087(3) -0.1375(5) 0.0283(14) Uani 1 1 d . . . . .
H38A H 0.753709 0.882896 -0.197794 0.034 Uiso 1 1 calc R U . . .
O1M O 1.0866(4) 0.7530(2) 0.0724(4) 0.0403(12) Uani 1 1 d . . . . .
H1M H 1.024787 0.769340 0.074424 0.060 Uiso 1 1 calc R U . . .
C1M C 1.0843(7) 0.6806(4) 0.0981(7) 0.049(2) Uani 1 1 d . . . . .
H1M1 H 1.153578 0.666834 0.126247 0.074 Uiso 1 1 calc R U . . .
H1M2 H 1.068653 0.653006 0.038283 0.074 Uiso 1 1 calc R U . . .
H1M3 H 1.029094 0.672549 0.147364 0.074 Uiso 1 1 calc R U . . .
O2M O 1.1333(5) 0.7937(4) -0.1237(4) 0.0605(16) Uani 1 1 d . . . . .
H2M H 1.122745 0.770851 -0.071554 0.091 Uiso 1 1 calc R U . . .
C2M C 1.0493(6) 0.8390(4) -0.1404(6) 0.0443(18) Uani 1 1 d . . . . .
H2M1 H 1.033473 0.863576 -0.078521 0.066 Uiso 1 1 calc R U . . .
H2M2 H 0.986511 0.812831 -0.162823 0.066 Uiso 1 1 calc R U . . .
H2M3 H 1.068572 0.872707 -0.191732 0.066 Uiso 1 1 calc R U . . .
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'
Co Co 0.3494 0.9721 '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
O2 Co1 O1 94.65(15) . .
O2 Co1 N1 138.25(17) . .
O1 Co1 N1 94.44(18) . .
O2 Co1 N2 94.79(18) . .
O1 Co1 N2 140.55(17) . .
N1 Co1 N2 103.43(17) . .
C1 O1 Co1 127.0(4) . .
C20 O2 Co1 127.5(4) . .
C7 N1 C8 117.8(5) . .
C7 N1 Co1 121.1(4) . .
C8 N1 Co1 120.4(4) . .
C26 N2 C27 116.2(5) . .
C26 N2 Co1 121.7(4) . .
C27 N2 Co1 120.5(4) . .
O1 C1 C2 118.5(5) . .
O1 C1 C6 123.1(5) . .
C2 C1 C6 118.4(5) . .
C3 C2 C1 121.5(6) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C4 C3 C2 120.2(5) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C5 C4 C3 118.9(5) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 122.6(6) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C1 C6 C5 118.3(5) . .
C1 C6 C7 125.0(5) . .
C5 C6 C7 116.8(5) . .
N1 C7 C6 127.9(5) . .
N1 C7 H7A 116.1 . .
C6 C7 H7A 116.1 . .
C9 C8 C13 118.8(5) . .
C9 C8 N1 120.8(5) . .
C13 C8 N1 120.2(5) . .
C10 C9 C8 121.5(5) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C9 C10 C11 120.0(6) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.2(6) . .
C12 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
C11 C12 C13 121.9(5) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C12 C13 C8 118.7(5) . .
C12 C13 C14 119.6(5) . .
C8 C13 C14 121.7(5) . .
C15 C14 C19 119.6(6) . .
C15 C14 C13 119.4(6) . .
C19 C14 C13 120.8(5) . .
C16 C15 C14 118.5(7) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
C15 C16 C17 121.4(7) . .
C15 C16 H16A 119.3 . .
C17 C16 H16A 119.3 . .
C18 C17 C16 119.7(6) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C19 C18 C17 120.0(8) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C14 120.8(7) . .
C18 C19 H19A 119.6 . .
C14 C19 H19A 119.6 . .
O2 C20 C21 118.6(5) . .
O2 C20 C25 124.4(5) . .
C21 C20 C25 117.0(5) . .
C22 C21 C20 121.2(6) . .
C22 C21 H21A 119.4 . .
C20 C21 H21A 119.4 . .
C21 C22 C23 121.5(5) . .
C21 C22 H22A 119.2 . .
C23 C22 H22A 119.2 . .
C24 C23 C22 118.7(5) . .
C24 C23 H23A 120.7 . .
C22 C23 H23A 120.7 . .
C23 C24 C25 121.8(6) . .
C23 C24 H24A 119.1 . .
C25 C24 H24A 119.1 . .
C24 C25 C20 119.8(5) . .
C24 C25 C26 116.0(5) . .
C20 C25 C26 124.3(5) . .
N2 C26 C25 126.6(5) . .
N2 C26 H26A 116.7 . .
C25 C26 H26A 116.7 . .
C28 C27 C32 119.3(5) . .
C28 C27 N2 120.8(5) . .
C32 C27 N2 119.6(5) . .
C29 C28 C27 121.5(5) . .
C29 C28 H28A 119.2 . .
C27 C28 H28A 119.2 . .
C30 C29 C28 119.2(6) . .
C30 C29 H29A 120.4 . .
C28 C29 H29A 120.4 . .
C31 C30 C29 120.1(6) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 122.0(5) . .
C30 C31 H31A 119.0 . .
C32 C31 H31A 119.0 . .
C31 C32 C27 117.9(5) . .
C31 C32 C33 118.9(5) . .
C27 C32 C33 123.2(5) . .
C38 C33 C34 118.4(6) . .
C38 C33 C32 121.7(5) . .
C34 C33 C32 119.8(5) . .
C35 C34 C33 121.3(6) . .
C35 C34 H34A 119.3 . .
C33 C34 H34A 119.3 . .
C36 C35 C34 120.0(6) . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 119.2(6) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C36 C37 C38 121.5(7) . .
C36 C37 H37A 119.3 . .
C38 C37 H37A 119.3 . .
C33 C38 C37 119.6(6) . .
C33 C38 H38A 120.2 . .
C37 C38 H38A 120.2 . .
C1M O1M H1M 109.5 . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.903(4) .
Co1 O1 1.930(4) .
Co1 N1 2.011(5) .
Co1 N2 2.022(5) .
O1 C1 1.323(7) .
O2 C20 1.301(7) .
N1 C7 1.302(7) .
N1 C8 1.420(8) .
N2 C26 1.307(7) .
N2 C27 1.428(7) .
C1 C2 1.410(8) .
C1 C6 1.410(8) .
C2 C3 1.392(8) .
C2 H2A 0.9500 .
C3 C4 1.385(9) .
C3 H3A 0.9500 .
C4 C5 1.375(8) .
C4 H4A 0.9500 .
C5 C6 1.415(7) .
C5 H5A 0.9500 .
C6 C7 1.442(8) .
C7 H7A 0.9500 .
C8 C9 1.397(9) .
C8 C13 1.417(7) .
C9 C10 1.374(9) .
C9 H9A 0.9500 .
C10 C11 1.394(8) .
C10 H10A 0.9500 .
C11 C12 1.382(9) .
C11 H11A 0.9500 .
C12 C13 1.388(8) .
C12 H12A 0.9500 .
C13 C14 1.482(8) .
C14 C15 1.397(8) .
C14 C19 1.420(9) .
C15 C16 1.383(10) .
C15 H15A 0.9500 .
C16 C17 1.405(12) .
C16 H16A 0.9500 .
C17 C18 1.381(12) .
C17 H17A 0.9500 .
C18 C19 1.364(9) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.421(8) .
C20 C25 1.436(8) .
C21 C22 1.377(8) .
C21 H21A 0.9500 .
C22 C23 1.411(9) .
C22 H22A 0.9500 .
C23 C24 1.366(8) .
C23 H23A 0.9500 .
C24 C25 1.416(7) .
C24 H24A 0.9500 .
C25 C26 1.441(8) .
C26 H26A 0.9500 .
C27 C28 1.394(8) .
C27 C32 1.414(7) .
C28 C29 1.387(8) .
C28 H28A 0.9500 .
C29 C30 1.383(8) .
C29 H29A 0.9500 .
C30 C31 1.379(9) .
C30 H30A 0.9500 .
C31 C32 1.397(8) .
C31 H31A 0.9500 .
C32 C33 1.484(8) .
C33 C38 1.389(9) .
C33 C34 1.403(8) .
C34 C35 1.384(9) .
C34 H34A 0.9500 .
C35 C36 1.374(10) .
C35 H35A 0.9500 .
C36 C37 1.387(11) .
C36 H36A 0.9500 .
C37 C38 1.390(9) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
O1M C1M 1.437(9) .
O1M H1M 0.8400 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O2M C2M 1.385(9) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 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
_geom_hbond_publ_flag
O1M H1M O1 0.84 1.93 2.769(6) 174.0 . yes
O2M H2M O1M 0.84 2.02 2.819(8) 158.1 . yes
