#------------------------------------------------------------------------------
#$Date: 2023-06-29 13:56:39 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713280.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_7713280
loop_
_publ_author_name
'Marco, Alicia'
'Vigueras, Gloria'
'Busto, Natalia'
'Cutillas, Natalia'
'Bautista, Delia'
'Ruiz, José'
_publ_section_title
;
 Novel valproate half-sandwich rhodium and iridium conjugates to fight
 against multidrug-resistant Gram-positive bacteria.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01678a
_journal_year                    2023
_chemical_formula_sum            'C37 H48 Cl N2 O4 Rh'
_chemical_formula_weight         723.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-05-29 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.159(2)
_cell_angle_beta                 94.760(2)
_cell_angle_gamma                90.872(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8394(5)
_cell_length_b                   11.3065(6)
_cell_length_c                   14.4856(7)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.48
_cell_volume                     1706.35(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_collection       'APEX4 2021.10_0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2-version 1.3.0'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            154428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0260
_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)+(0.0112P)²+1.6588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9685
_reflns_number_total             10495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01678a2.cif
_cod_data_source_block           AMC_23_0msp_a
_cod_database_code               7713280
_shelx_shelxl_version_number     2019/1
_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   0.865
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.72625(2) 0.20749(2) 0.50247(2) 0.01287(3) Uani 1 1 d . . . . .
Cl01 Cl 0.52787(3) 0.14005(3) 0.41782(2) 0.01838(6) Uani 1 1 d . . . . .
N1 N 0.64660(11) 0.32847(10) 0.61439(8) 0.0147(2) Uani 1 1 d . . . . .
N2 N 0.61633(11) 0.52191(10) 0.69430(8) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.61046(12) 0.32777(12) 0.70342(9) 0.0142(2) Uani 1 1 d . . . . .
C2 C 0.58113(13) 0.23004(12) 0.74090(10) 0.0156(2) Uani 1 1 d . . . . .
H2 H 0.586900 0.147331 0.704891 0.019 Uiso 1 1 calc R U . . .
C3 C 0.54301(13) 0.25916(13) 0.83348(10) 0.0162(2) Uani 1 1 d . . . . .
C4 C 0.53684(14) 0.38200(13) 0.88730(10) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.514950 0.398464 0.951471 0.022 Uiso 1 1 calc R U . . .
C5 C 0.56167(14) 0.47925(13) 0.84954(10) 0.0178(2) Uani 1 1 d . . . . .
H5 H 0.556217 0.561940 0.885686 0.021 Uiso 1 1 calc R U . . .
C6 C 0.59516(13) 0.44951(12) 0.75550(9) 0.0145(2) Uani 1 1 d . . . . .
C7 C 0.64605(12) 0.44489(12) 0.60984(9) 0.0142(2) Uani 1 1 d . . . . .
C8 C 0.50132(14) 0.16205(13) 0.87759(10) 0.0181(3) Uani 1 1 d . . . . .
O1 O 0.46582(11) 0.18155(11) 0.95716(8) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.50576(12) 0.05005(10) 0.81796(8) 0.0236(2) Uani 1 1 d . . . . .
C9 C 0.46214(18) -0.05058(15) 0.85239(12) 0.0274(3) Uani 1 1 d . . . . .
H9A H 0.451741 -0.125010 0.799054 0.041 Uiso 1 1 calc R U . . .
H9B H 0.382454 -0.030961 0.879020 0.041 Uiso 1 1 calc R U . . .
H9C H 0.522612 -0.064036 0.902436 0.041 Uiso 1 1 calc R U . . .
C10 C 0.59497(13) 0.65354(12) 0.71486(10) 0.0168(2) Uani 1 1 d . . . . .
H10A H 0.549492 0.678175 0.772994 0.020 Uiso 1 1 calc R U . . .
H10B H 0.542007 0.669417 0.660666 0.020 Uiso 1 1 calc R U . . .
C11 C 0.71368(14) 0.73198(13) 0.73053(10) 0.0188(3) Uani 1 1 d . . . . .
H11A H 0.763605 0.700590 0.675665 0.023 Uiso 1 1 calc R U . . .
H11B H 0.692078 0.816848 0.730885 0.023 Uiso 1 1 calc R U . . .
C12 C 0.79235(15) 0.73518(16) 0.82261(11) 0.0251(3) Uani 1 1 d . . . . .
H12A H 0.811998 0.650468 0.824184 0.030 Uiso 1 1 calc R U . . .
H12B H 0.745137 0.771185 0.878243 0.030 Uiso 1 1 calc R U . . .
C13 C 0.91201(16) 0.81037(17) 0.83051(13) 0.0290(3) Uani 1 1 d . . . . .
H13A H 0.963115 0.769649 0.779614 0.043 Uiso 1 1 calc R U . . .
H13B H 0.957325 0.817709 0.893293 0.043 Uiso 1 1 calc R U . . .
H13C H 0.892767 0.892254 0.823715 0.043 Uiso 1 1 calc R U . . .
C14 C 0.67246(12) 0.46735(12) 0.51890(9) 0.0142(2) Uani 1 1 d . . . . .
C15 C 0.70988(12) 0.35964(12) 0.45408(10) 0.0147(2) Uani 1 1 d . . . . .
C16 C 0.72572(13) 0.36390(13) 0.36050(10) 0.0169(2) Uani 1 1 d . . . . .
H16 H 0.750362 0.293219 0.315163 0.020 Uiso 1 1 calc R U . . .
C17 C 0.70541(13) 0.47160(13) 0.33377(10) 0.0165(2) Uani 1 1 d . . . . .
C18 C 0.67007(13) 0.57731(13) 0.39681(10) 0.0175(2) Uani 1 1 d . . . . .
H18 H 0.657590 0.649928 0.376474 0.021 Uiso 1 1 calc R U . . .
C19 C 0.65309(13) 0.57547(12) 0.49057(10) 0.0166(2) Uani 1 1 d . . . . .
H19 H 0.628549 0.646997 0.535054 0.020 Uiso 1 1 calc R U . . .
O3 O 0.70591(10) 0.47215(10) 0.23675(7) 0.0202(2) Uani 1 1 d . . . . .
O4 O 0.91185(11) 0.44838(12) 0.23783(8) 0.0269(2) Uani 1 1 d . . . . .
C20 C 0.81458(14) 0.45735(13) 0.19545(10) 0.0191(3) Uani 1 1 d . . . . .
C21 C 0.79315(14) 0.45434(14) 0.08981(10) 0.0207(3) Uani 1 1 d . . . . .
H21 H 0.702392 0.460349 0.073500 0.025 Uiso 1 1 calc R U . . .
C22 C 0.86122(16) 0.56522(15) 0.07234(11) 0.0234(3) Uani 1 1 d . . . . .
H22A H 0.948092 0.568999 0.100418 0.028 Uiso 1 1 calc R U . . .
H22B H 0.862581 0.553655 0.002292 0.028 Uiso 1 1 calc R U . . .
C23 C 0.80253(16) 0.68631(15) 0.11504(12) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.800365 0.697659 0.185004 0.030 Uiso 1 1 calc R U . . .
H23B H 0.715975 0.683095 0.086410 0.030 Uiso 1 1 calc R U . . .
C24 C 0.87173(19) 0.79579(16) 0.09819(12) 0.0301(3) Uani 1 1 d . . . . .
H24A H 0.877530 0.783444 0.029182 0.045 Uiso 1 1 calc R U . . .
H24B H 0.955213 0.803996 0.131360 0.045 Uiso 1 1 calc R U . . .
H24C H 0.827005 0.870457 0.123171 0.045 Uiso 1 1 calc R U . . .
C25 C 0.83520(16) 0.33222(15) 0.02861(11) 0.0244(3) Uani 1 1 d . . . . .
H25A H 0.818026 0.329793 -0.040076 0.029 Uiso 1 1 calc R U . . .
H25B H 0.925887 0.327941 0.041752 0.029 Uiso 1 1 calc R U . . .
C26 C 0.77184(16) 0.21998(15) 0.04711(12) 0.0264(3) Uani 1 1 d . . . . .
H26A H 0.800874 0.213783 0.112243 0.032 Uiso 1 1 calc R U . . .
H26B H 0.681267 0.230736 0.045030 0.032 Uiso 1 1 calc R U . . .
C27 C 0.79819(18) 0.10121(17) -0.02628(14) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.768905 0.106532 -0.090864 0.049 Uiso 1 1 calc R U . . .
H27B H 0.755046 0.032140 -0.012030 0.049 Uiso 1 1 calc R U . . .
H27C H 0.887551 0.088712 -0.023055 0.049 Uiso 1 1 calc R U . . .
C28 C 0.89905(13) 0.18553(13) 0.57927(10) 0.0175(2) Uani 1 1 d . . . . .
C29 C 0.92199(13) 0.19513(13) 0.48532(10) 0.0170(2) Uani 1 1 d . . . . .
C30 C 0.85499(13) 0.09479(13) 0.41719(10) 0.0167(2) Uani 1 1 d . . . . .
C31 C 0.80019(13) 0.01833(13) 0.47066(11) 0.0172(2) Uani 1 1 d . . . . .
C32 C 0.82804(13) 0.07210(13) 0.56939(10) 0.0175(2) Uani 1 1 d . . . . .
C33 C 0.95008(16) 0.27044(16) 0.67250(12) 0.0279(3) Uani 1 1 d . . . . .
H33A H 1.026474 0.238051 0.695716 0.042 Uiso 1 1 calc R U . . .
H33B H 0.889158 0.277475 0.719821 0.042 Uiso 1 1 calc R U . . .
H33C H 0.968060 0.351492 0.663109 0.042 Uiso 1 1 calc R U . . .
C34 C 1.00390(14) 0.29048(15) 0.46338(13) 0.0251(3) Uani 1 1 d . . . . .
H34A H 1.087872 0.260337 0.456840 0.038 Uiso 1 1 calc R U . . .
H34B H 1.006163 0.365877 0.515720 0.038 Uiso 1 1 calc R U . . .
H34C H 0.971208 0.307542 0.403244 0.038 Uiso 1 1 calc R U . . .
C35 C 0.85406(16) 0.06082(16) 0.31024(11) 0.0252(3) Uani 1 1 d . . . . .
H35A H 0.770160 0.033167 0.281255 0.038 Uiso 1 1 calc R U . . .
H35B H 0.911240 -0.005376 0.289881 0.038 Uiso 1 1 calc R U . . .
H35C H 0.880167 0.132410 0.289460 0.038 Uiso 1 1 calc R U . . .
C36 C 0.72639(15) -0.09821(14) 0.42550(13) 0.0252(3) Uani 1 1 d . . . . .
H36A H 0.675109 -0.089285 0.368911 0.038 Uiso 1 1 calc R U . . .
H36B H 0.672995 -0.116270 0.471862 0.038 Uiso 1 1 calc R U . . .
H36C H 0.782681 -0.165471 0.406113 0.038 Uiso 1 1 calc R U . . .
C37 C 0.79827(15) 0.01756(16) 0.64894(12) 0.0254(3) Uani 1 1 d . . . . .
H37A H 0.716391 -0.024252 0.633204 0.038 Uiso 1 1 calc R U . . .
H37B H 0.798158 0.082754 0.708763 0.038 Uiso 1 1 calc R U . . .
H37C H 0.860772 -0.041553 0.656959 0.038 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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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
C15 Rh01 N1 77.82(5) . . ?
C15 Rh01 C30 106.40(5) . . ?
N1 Rh01 C30 163.20(5) . . ?
C15 Rh01 C28 117.49(5) . . ?
N1 Rh01 C28 98.47(5) . . ?
C30 Rh01 C28 65.00(5) . . ?
C15 Rh01 C29 93.84(5) . . ?
N1 Rh01 C29 125.67(5) . . ?
C30 Rh01 C29 38.92(5) . . ?
C28 Rh01 C29 38.90(5) . . ?
C15 Rh01 C31 143.93(5) . . ?
N1 Rh01 C31 138.04(5) . . ?
C30 Rh01 C31 38.58(5) . . ?
C28 Rh01 C31 63.19(5) . . ?
C29 Rh01 C31 63.94(5) . . ?
C15 Rh01 C32 155.43(5) . . ?
N1 Rh01 C32 105.87(5) . . ?
C30 Rh01 C32 63.49(5) . . ?
C28 Rh01 C32 38.29(5) . . ?
C29 Rh01 C32 63.92(5) . . ?
C31 Rh01 C32 36.28(5) . . ?
C15 Rh01 Cl01 87.02(4) . . ?
N1 Rh01 Cl01 92.02(3) . . ?
C30 Rh01 Cl01 104.33(4) . . ?
C28 Rh01 Cl01 154.83(4) . . ?
C29 Rh01 Cl01 141.65(4) . . ?
C31 Rh01 Cl01 93.92(4) . . ?
C32 Rh01 Cl01 116.73(4) . . ?
C7 N1 C1 106.74(11) . . ?
C7 N1 Rh01 115.01(9) . . ?
C1 N1 Rh01 137.20(9) . . ?
C7 N2 C6 106.92(11) . . ?
C7 N2 C10 127.90(11) . . ?
C6 N2 C10 124.79(11) . . ?
N1 C1 C2 130.53(12) . . ?
N1 C1 C6 108.47(11) . . ?
C2 C1 C6 120.81(12) . . ?
C3 C2 C1 117.05(12) . . ?
C2 C3 C4 121.26(13) . . ?
C2 C3 C8 121.34(13) . . ?
C4 C3 C8 117.33(12) . . ?
C5 C4 C3 121.99(12) . . ?
C4 C5 C6 116.44(13) . . ?
N2 C6 C5 131.45(13) . . ?
N2 C6 C1 106.37(11) . . ?
C5 C6 C1 122.16(12) . . ?
N1 C7 N2 111.39(11) . . ?
N1 C7 C14 116.69(12) . . ?
N2 C7 C14 131.90(12) . . ?
O1 C8 O2 123.80(13) . . ?
O1 C8 C3 124.46(14) . . ?
O2 C8 C3 111.73(12) . . ?
C8 O2 C9 116.15(12) . . ?
N2 C10 C11 113.26(12) . . ?
C12 C11 C10 114.40(12) . . ?
C11 C12 C13 111.10(13) . . ?
C19 C14 C15 121.34(12) . . ?
C19 C14 C7 126.82(12) . . ?
C15 C14 C7 111.53(11) . . ?
C16 C15 C14 117.95(12) . . ?
C16 C15 Rh01 124.71(10) . . ?
C14 C15 Rh01 117.24(9) . . ?
C17 C16 C15 119.80(13) . . ?
C18 C17 C16 122.58(12) . . ?
C18 C17 O3 117.08(12) . . ?
C16 C17 O3 119.91(13) . . ?
C17 C18 C19 118.82(13) . . ?
C18 C19 C14 119.51(13) . . ?
C20 O3 C17 118.88(11) . . ?
O4 C20 O3 123.68(13) . . ?
O4 C20 C21 126.11(14) . . ?
O3 C20 C21 110.21(12) . . ?
C20 C21 C25 109.40(13) . . ?
C20 C21 C22 109.20(13) . . ?
C25 C21 C22 112.55(12) . . ?
C23 C22 C21 113.36(13) . . ?
C22 C23 C24 112.87(14) . . ?
C26 C25 C21 113.62(13) . . ?
C27 C26 C25 112.39(14) . . ?
C29 C28 C32 108.62(12) . . ?
C29 C28 C33 126.09(14) . . ?
C32 C28 C33 125.02(14) . . ?
C29 C28 Rh01 70.91(8) . . ?
C32 C28 Rh01 75.32(8) . . ?
C33 C28 Rh01 124.56(11) . . ?
C28 C29 C30 107.17(12) . . ?
C28 C29 C34 125.99(13) . . ?
C30 C29 C34 126.82(13) . . ?
C28 C29 Rh01 70.19(8) . . ?
C30 C29 Rh01 70.13(8) . . ?
C34 C29 Rh01 126.19(10) . . ?
C29 C30 C31 107.66(12) . . ?
C29 C30 C35 127.81(13) . . ?
C31 C30 C35 123.98(13) . . ?
C29 C30 Rh01 70.96(8) . . ?
C31 C30 Rh01 74.21(8) . . ?
C35 C30 Rh01 127.07(10) . . ?
C32 C31 C30 108.97(12) . . ?
C32 C31 C36 126.75(14) . . ?
C30 C31 C36 124.28(14) . . ?
C32 C31 Rh01 72.92(8) . . ?
C30 C31 Rh01 67.21(7) . . ?
C36 C31 Rh01 125.72(10) . . ?
C31 C32 C28 107.27(12) . . ?
C31 C32 C37 126.09(14) . . ?
C28 C32 C37 126.49(14) . . ?
C31 C32 Rh01 70.80(8) . . ?
C28 C32 Rh01 66.39(7) . . ?
C37 C32 Rh01 131.40(10) . . ?
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
Rh01 C15 2.0252(13) . ?
Rh01 N1 2.0865(11) . ?
Rh01 C30 2.1480(13) . ?
Rh01 C28 2.1496(14) . ?
Rh01 C29 2.1590(14) . ?
Rh01 C31 2.2421(14) . ?
Rh01 C32 2.2694(14) . ?
Rh01 Cl01 2.3942(4) . ?
N1 C7 1.3351(17) . ?
N1 C1 1.3806(16) . ?
N2 C7 1.3696(16) . ?
N2 C6 1.3842(17) . ?
N2 C10 1.4655(17) . ?
C1 C2 1.3959(18) . ?
C1 C6 1.4056(18) . ?
C2 C3 1.3939(18) . ?
C3 C4 1.4095(19) . ?
C3 C8 1.4892(19) . ?
C4 C5 1.3823(19) . ?
C5 C6 1.3953(18) . ?
C7 C14 1.4550(18) . ?
C8 O1 1.2118(17) . ?
C8 O2 1.3373(18) . ?
O2 C9 1.4444(18) . ?
C10 C11 1.518(2) . ?
C11 C12 1.514(2) . ?
C12 C13 1.520(2) . ?
C14 C19 1.4010(18) . ?
C14 C15 1.4175(18) . ?
C15 C16 1.3935(18) . ?
C16 C17 1.3863(19) . ?
C17 C18 1.382(2) . ?
C17 O3 1.4076(16) . ?
C18 C19 1.3910(19) . ?
O3 C20 1.3579(18) . ?
O4 C20 1.1946(19) . ?
C20 C21 1.520(2) . ?
C21 C25 1.532(2) . ?
C21 C22 1.533(2) . ?
C22 C23 1.520(2) . ?
C23 C24 1.521(2) . ?
C25 C26 1.528(2) . ?
C26 C27 1.527(2) . ?
C28 C29 1.435(2) . ?
C28 C32 1.454(2) . ?
C28 C33 1.494(2) . ?
C29 C30 1.435(2) . ?
C29 C34 1.499(2) . ?
C30 C31 1.4529(19) . ?
C30 C35 1.495(2) . ?
C31 C32 1.405(2) . ?
C31 C36 1.495(2) . ?
C32 C37 1.497(2) . ?
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
C10 H10B Cl01 0.99 2.77 3.5956(14) 140.8 2_666 yes
