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#$Date: 2022-11-15 10:57:22 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106091.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_8106091
loop_
_publ_author_name
'Jin, Zhu-Nian'
'Zhang, Bi-Song'
_publ_section_title
;
 Crystal Structure of bis(2-fluorbenzoato-\kO)-bis(1,10-phenanthroline-κ2
 N,N′)manganese(II) dihydrate, C38H28F2MnN4O6
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              179
_journal_page_last               181
_journal_paper_doi               10.1515/ncrs-2017-0147
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         '[Mn(C12 H8 N2)2(FC6 H4 COO)2].2H2O'
_chemical_formula_sum            'C38 H28 F2 Mn N4 O6'
_chemical_formula_weight         729.58
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.4960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0710(3)
_cell_length_b                   25.4046(7)
_cell_length_c                   11.7681(3)
_cell_measurement_reflns_used    14397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.603
_cell_volume                     3303.67(15)
_computing_cell_refinement       'CrysAlisPro [4]'
_computing_data_collection       'CrysAlisPro [4]'
_computing_data_reduction        'CrysAlisPro [4]'
_computing_molecular_graphics    'Diamond 3.2i [6]'
_computing_publication_material  'SHELXL-2013 [6]'
_computing_structure_refinement  'SHELXL-2013 [5]'
_computing_structure_solution    'SHELXS-2013 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.603
_diffrn_source                   '(Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0003(3)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0540
_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)+(0.0634P)²+2.0051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3971
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0147_suppl.cif
_cod_data_source_block           D
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106091
_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.
;
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
Mn1 Mn 0.73842(4) 0.86967(2) 0.80216(4) 0.04891(19) Uani 1 1 d . U . . .
N1 N 0.6920(2) 0.78547(10) 0.7484(2) 0.0523(7) Uani 1 1 d . . . . .
N2 N 0.6658(3) 0.87086(10) 0.6102(2) 0.0522(7) Uani 1 1 d . . . . .
N3 N 0.5384(3) 0.88302(11) 0.8417(2) 0.0555(7) Uani 1 1 d . . . . .
N4 N 0.7011(3) 0.95904(10) 0.8027(2) 0.0554(7) Uani 1 1 d . . . . .
F1 F 1.0197(5) 0.96524(13) 0.6380(5) 0.204(2) Uani 1 1 d . . . . .
F2 F 0.8908(8) 0.9323(3) 1.1610(9) 0.142(3) Uani 0.4 1 d . . P A -1
F2' F 0.7908(5) 0.7617(2) 1.2162(6) 0.148(2) Uani 0.6 1 d . . P B -2
O1 O 0.9128(2) 0.88887(11) 0.7497(2) 0.0782(8) Uani 1 1 d . . . . .
O2 O 0.9513(3) 0.81094(13) 0.6835(3) 0.1188(13) Uani 1 1 d . . . . .
O3 O 0.8107(3) 0.86900(15) 0.9749(2) 0.1038(11) Uani 1 1 d . U . . .
O4 O 0.6854(4) 0.80966(17) 1.0309(3) 0.1287(14) Uani 1 1 d . . . . .
O5 O 0.9664(4) 0.70278(15) 0.6254(3) 0.1333(14) Uani 1 1 d . . . . .
H5A H 0.9616 0.7352 0.6425 0.160 Uiso 1 1 d R U . . .
H5B H 1.0364 0.7007 0.5997 0.160 Uiso 1 1 d R U . . .
O6 O 1.0279(4) 0.9432(2) 0.9619(5) 0.190(2) Uani 1 1 d . . . . .
H6A H 1.0492 0.9703 0.9256 0.228 Uiso 1 1 d R U . . .
H6B H 0.9600 0.9275 0.9552 0.228 Uiso 1 1 d R U . . .
C1 C 0.7093(3) 0.74325(13) 0.8132(3) 0.0628(9) Uani 1 1 d . . . . .
H1 H 0.7415 0.7478 0.8874 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6821(4) 0.69254(14) 0.7763(4) 0.0712(11) Uani 1 1 d . . . . .
H2 H 0.6968 0.6640 0.8247 0.085 Uiso 1 1 calc R U . . .
C3 C 0.6339(4) 0.68514(14) 0.6691(4) 0.0691(10) Uani 1 1 d . . . . .
H3 H 0.6146 0.6514 0.6435 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6133(3) 0.72824(13) 0.5969(3) 0.0560(9) Uani 1 1 d . . . . .
C5 C 0.5625(3) 0.72351(15) 0.4837(3) 0.0676(10) Uani 1 1 d . . . . .
H5 H 0.5394 0.6905 0.4559 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5473(3) 0.76558(16) 0.4162(3) 0.0700(10) Uani 1 1 d . . . . .
H6 H 0.5132 0.7614 0.3426 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5827(3) 0.81691(14) 0.4555(3) 0.0567(9) Uani 1 1 d . . . . .
C8 C 0.5725(4) 0.86159(16) 0.3862(3) 0.0702(11) Uani 1 1 d . . . . .
H8 H 0.5410 0.8590 0.3113 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6092(4) 0.90889(16) 0.4300(3) 0.0728(11) Uani 1 1 d . . . . .
H9 H 0.6036 0.9390 0.3850 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6546(4) 0.91202(14) 0.5406(3) 0.0649(10) Uani 1 1 d . . . . .
H10 H 0.6790 0.9448 0.5687 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6304(3) 0.82346(12) 0.5672(3) 0.0487(8) Uani 1 1 d . . . . .
C12 C 0.6459(3) 0.77808(12) 0.6405(3) 0.0480(8) Uani 1 1 d . . . . .
C13 C 0.9761(3) 0.85760(17) 0.6975(3) 0.0638(10) Uani 1 1 d . . . . .
C14 C 1.0883(3) 0.87883(19) 0.6479(3) 0.0690(11) Uani 1 1 d . . . . .
C15 C 1.1064(5) 0.9301(2) 0.6219(5) 0.1114(19) Uani 1 1 d . . . . .
C16 C 1.2086(8) 0.9483(3) 0.5774(7) 0.181(4) Uani 1 1 d . . . . .
H16 H 1.2173 0.9841 0.5631 0.217 Uiso 1 1 calc R U . . .
C17 C 1.2962(8) 0.9150(5) 0.5544(8) 0.185(5) Uani 1 1 d . . . . .
H17 H 1.3661 0.9274 0.5234 0.222 Uiso 1 1 calc R U . . .
C18 C 1.2839(6) 0.8631(4) 0.5760(6) 0.160(4) Uani 1 1 d . . . . .
H18 H 1.3460 0.8400 0.5602 0.192 Uiso 1 1 calc R U . . .
C19 C 1.1796(4) 0.8435(3) 0.6215(4) 0.1105(18) Uani 1 1 d . . . . .
H19 H 1.1707 0.8076 0.6340 0.133 Uiso 1 1 calc R U . . .
C20 C 0.7696(4) 0.8430(2) 1.0472(4) 0.0796(10) Uani 1 1 d . U . . .
C21 C 0.4588(4) 0.84607(17) 0.8636(3) 0.0718(10) Uani 1 1 d . . . . .
H21 H 0.4831 0.8111 0.8608 0.086 Uiso 1 1 calc R U . . .
C22 C 0.3410(4) 0.8568(2) 0.8902(4) 0.0875(13) Uani 1 1 d . . . . .
H22 H 0.2877 0.8295 0.9037 0.105 Uiso 1 1 calc R U . . .
C23 C 0.3047(4) 0.9075(2) 0.8964(3) 0.0876(14) Uani 1 1 d . . . . .
H23 H 0.2262 0.9152 0.9148 0.105 Uiso 1 1 calc R U . . .
C24 C 0.3853(4) 0.94820(18) 0.8751(3) 0.0706(11) Uani 1 1 d . . . . .
C25 C 0.3566(5) 1.0033(2) 0.8835(3) 0.0895(15) Uani 1 1 d . . . . .
H25 H 0.2795 1.0131 0.9026 0.107 Uiso 1 1 calc R U . . .
C26 C 0.4377(5) 1.04064(19) 0.8647(3) 0.0849(14) Uani 1 1 d . . . . .
H26 H 0.4158 1.0758 0.8707 0.102 Uiso 1 1 calc R U . . .
C27 C 0.5567(4) 1.02779(15) 0.8356(3) 0.0667(10) Uani 1 1 d . . . . .
C28 C 0.6460(5) 1.06504(16) 0.8170(3) 0.0839(13) Uani 1 1 d . . . . .
H28 H 0.6291 1.1008 0.8228 0.101 Uiso 1 1 calc R U . . .
C29 C 0.7574(5) 1.04896(15) 0.7904(4) 0.0845(13) Uani 1 1 d . . . . .
H29 H 0.8168 1.0735 0.7760 0.101 Uiso 1 1 calc R U . . .
C30 C 0.7821(4) 0.99588(14) 0.7847(3) 0.0727(11) Uani 1 1 d . . . . .
H30 H 0.8594 0.9855 0.7674 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5890(3) 0.97439(13) 0.8273(3) 0.0542(8) Uani 1 1 d . . . . .
C32 C 0.5019(3) 0.93408(15) 0.8477(3) 0.0563(9) Uani 1 1 d . . . . .
C33 C 0.8250(3) 0.84887(16) 1.1677(3) 0.0646(9) Uani 1 1 d . U . . .
C34 C 0.8746(4) 0.8937(2) 1.2140(5) 0.0881(14) Uani 1 1 d . . . . .
H34 H 0.8791 0.9230 1.1670 0.106 Uiso 0.6 1 calc R U P A -2
C35 C 0.9179(5) 0.8986(3) 1.3236(7) 0.137(3) Uani 1 1 d . . . . .
H35 H 0.9509 0.9300 1.3515 0.164 Uiso 1 1 calc R U . . .
C36 C 0.9109(7) 0.8553(5) 1.3912(6) 0.158(4) Uani 1 1 d . . . . .
H36 H 0.9391 0.8578 1.4671 0.190 Uiso 1 1 calc R U . . .
C37 C 0.8660(6) 0.8101(3) 1.3540(5) 0.127(2) Uani 1 1 d . . . . .
H37 H 0.8637 0.7811 1.4022 0.152 Uiso 1 1 calc R U . . .
C38 C 0.8228(4) 0.8066(2) 1.2426(5) 0.0909(13) Uani 1 1 d . . . . .
H38 H 0.7908 0.7747 1.2161 0.109 Uiso 0.4 1 calc R U P B -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 Mn1 O3 89.07(12) . .
O1 Mn1 N1 109.21(10) . .
O3 Mn1 N1 108.74(12) . .
O1 Mn1 N4 86.60(11) . .
O3 Mn1 N4 93.54(12) . .
N1 Mn1 N4 152.40(11) . .
O1 Mn1 N3 157.55(11) . .
O3 Mn1 N3 96.72(11) . .
N1 Mn1 N3 89.50(10) . .
N4 Mn1 N3 71.44(10) . .
O1 Mn1 N2 88.94(10) . .
O3 Mn1 N2 178.00(11) . .
N1 Mn1 N2 71.78(9) . .
N4 Mn1 N2 86.52(9) . .
N3 Mn1 N2 85.20(9) . .
C1 N1 C12 117.5(3) . .
C1 N1 Mn1 125.3(2) . .
C12 N1 Mn1 117.2(2) . .
C10 N2 C11 117.1(3) . .
C10 N2 Mn1 128.0(2) . .
C11 N2 Mn1 114.9(2) . .
C21 N3 C32 117.5(3) . .
C21 N3 Mn1 126.3(3) . .
C32 N3 Mn1 116.1(2) . .
C30 N4 C31 118.1(3) . .
C30 N4 Mn1 124.9(2) . .
C31 N4 Mn1 116.9(2) . .
C13 O1 Mn1 123.2(3) . .
C20 O3 Mn1 123.1(3) . .
H5A O5 H5B 102.5 . .
H6A O6 H6B 127.1 . .
N1 C1 C2 123.5(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 119.1(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.9(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C12 117.1(3) . .
C3 C4 C5 123.1(3) . .
C12 C4 C5 119.8(3) . .
C6 C5 C4 121.2(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 121.0(4) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C11 C7 C8 117.7(3) . .
C11 C7 C6 119.5(3) . .
C8 C7 C6 122.8(3) . .
C9 C8 C7 119.0(4) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 119.7(4) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 123.7(4) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N2 C11 C7 122.8(3) . .
N2 C11 C12 117.8(3) . .
C7 C11 C12 119.4(3) . .
N1 C12 C4 122.8(3) . .
N1 C12 C11 118.3(3) . .
C4 C12 C11 118.9(3) . .
O2 C13 O1 123.7(4) . .
O2 C13 C14 118.6(4) . .
O1 C13 C14 117.8(4) . .
C15 C14 C19 116.5(4) . .
C15 C14 C13 124.7(4) . .
C19 C14 C13 118.7(4) . .
F1 C15 C14 119.6(4) . .
F1 C15 C16 116.8(6) . .
C14 C15 C16 123.6(7) . .
C17 C16 C15 119.8(8) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.1(8) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 121.0(8) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C14 118.9(7) . .
C18 C19 H19 120.5 . .
C14 C19 H19 120.5 . .
O3 C20 O4 125.0(5) . .
O3 C20 C33 117.6(5) . .
O4 C20 C33 117.4(4) . .
N3 C21 C22 123.5(4) . .
N3 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C23 C22 C21 119.0(4) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C22 C23 C24 120.0(4) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C32 C24 C23 117.4(4) . .
C32 C24 C25 118.5(4) . .
C23 C24 C25 124.1(4) . .
C26 C25 C24 121.7(4) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C27 121.4(4) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C28 C27 C31 117.2(4) . .
C28 C27 C26 124.0(4) . .
C31 C27 C26 118.8(4) . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 119.5(4) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
N4 C30 C29 123.1(4) . .
N4 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
N4 C31 C27 122.3(4) . .
N4 C31 C32 117.7(3) . .
C27 C31 C32 120.0(3) . .
N3 C32 C24 122.6(4) . .
N3 C32 C31 117.8(3) . .
C24 C32 C31 119.6(3) . .
C34 C33 C38 114.5(4) . .
C34 C33 C20 125.8(4) . .
C38 C33 C20 119.7(4) . .
F2 C34 C35 111.9(8) . .
F2 C34 C33 123.5(7) . .
C35 C34 C33 124.5(6) . .
C35 C34 H34 117.7 . .
C33 C34 H34 117.7 . .
C34 C35 C36 117.0(7) . .
C34 C35 H35 121.5 . .
C36 C35 H35 121.5 . .
C37 C36 C35 123.0(7) . .
C37 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C36 C37 C38 118.5(7) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
F2' C38 C37 112.4(7) . .
F2' C38 C33 125.0(6) . .
C37 C38 C33 122.5(6) . .
C37 C38 H38 118.7 . .
C33 C38 H38 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.119(3) .
Mn1 O3 2.139(3) .
Mn1 N1 2.280(3) .
Mn1 N4 2.308(3) .
Mn1 N3 2.315(3) .
Mn1 N2 2.352(3) .
N1 C1 1.323(4) .
N1 C12 1.353(4) .
N2 C10 1.329(4) .
N2 C11 1.355(4) .
N3 C21 1.324(5) .
N3 C32 1.362(4) .
N4 C30 1.322(5) .
N4 C31 1.349(4) .
F1 C15 1.334(7) .
F2 C34 1.180(9) .
F2' C38 1.229(7) .
O1 C13 1.247(4) .
O2 C13 1.226(5) .
O3 C20 1.189(5) .
O4 C20 1.266(6) .
O5 H5A 0.8499 .
O5 H5B 0.8500 .
O6 H6A 0.8499 .
O6 H6B 0.8501 .
C1 C2 1.387(5) .
C1 H1 0.9300 .
C2 C3 1.353(5) .
C2 H2 0.9300 .
C3 C4 1.396(5) .
C3 H3 0.9300 .
C4 C12 1.405(4) .
C4 C5 1.420(5) .
C5 C6 1.336(5) .
C5 H5 0.9300 .
C6 C7 1.430(5) .
C6 H6 0.9300 .
C7 C11 1.397(5) .
C7 C8 1.398(5) .
C8 C9 1.360(5) .
C8 H8 0.9300 .
C9 C10 1.369(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.443(4) .
C13 C14 1.504(5) .
C14 C15 1.355(7) .
C14 C19 1.400(6) .
C15 C16 1.357(8) .
C16 C17 1.328(12) .
C16 H16 0.9300 .
C17 C18 1.351(11) .
C17 H17 0.9300 .
C18 C19 1.394(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C33 1.518(6) .
C21 C22 1.387(6) .
C21 H21 0.9300 .
C22 C23 1.352(6) .
C22 H22 0.9300 .
C23 C24 1.400(6) .
C23 H23 0.9300 .
C24 C32 1.396(5) .
C24 C25 1.441(6) .
C25 C26 1.334(6) .
C25 H25 0.9300 .
C26 C27 1.419(6) .
C26 H26 0.9300 .
C27 C28 1.396(6) .
C27 C31 1.408(5) .
C28 C29 1.353(6) .
C28 H28 0.9300 .
C29 C30 1.378(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.437(5) .
C33 C34 1.364(6) .
C33 C38 1.390(6) .
C34 C35 1.354(8) .
C34 H34 0.9300 .
C35 C36 1.362(11) .
C35 H35 0.9300 .
C36 C37 1.316(10) .
C36 H36 0.9300 .
C37 C38 1.371(8) .
C37 H37 0.9300 .
C38 H38 0.9300 .
