#------------------------------------------------------------------------------
#$Date: 2016-01-05 08:45:14 +0200 (Tue, 05 Jan 2016) $
#$Revision: 173502 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055263.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_7055263
loop_
_publ_author_name
'Zhu, Yan-Yu'
'Wang, Mei-Ling'
'Ma, Ming-Xue'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Ma, Chao'
'Li, Huan-Yu'
_publ_section_title
;
 Transition metal phosphonates with supramolecular structures: syntheses,
 structures, surface photovoltage and luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              578
_journal_paper_doi               10.1039/C5NJ02417J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C30 H27 Mn N2 O9 P3'
_chemical_formula_weight         707.39
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.826(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0305(8)
_cell_length_b                   14.3151(9)
_cell_length_c                   17.8602(10)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.41
_cell_volume                     3092.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17508
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.683
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0321
_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)+(0.0463P)²+0.9406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5014
_reflns_number_total             6410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02417j2.cif
_cod_data_source_block           szg227
_cod_database_code               7055263
_shelx_shelxl_version_number     2014/7
_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   0.963
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.12257(2) 0.93883(2) 0.02363(2) 0.02677(9) Uani 1 1 d . . . . .
P1 P 0.35462(4) 0.91459(4) -0.02060(3) 0.03550(14) Uani 1 1 d . . . . .
P2 P -0.00121(4) 0.94125(3) 0.15557(3) 0.02911(12) Uani 1 1 d . . . . .
P3 P 0.30339(4) 1.07566(4) 0.17154(3) 0.03419(14) Uani 1 1 d . . . . .
O1 O 0.23339(11) 0.93539(10) -0.04169(9) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.43282(12) 0.95313(11) 0.05854(9) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.38501(14) 0.95143(14) -0.09245(10) 0.0564(5) Uani 1 1 d . . . . .
H3 H 0.4424 0.9818 -0.0747 0.085 Uiso 1 1 calc R U . . .
O4 O -0.00608(11) 0.97258(9) 0.07252(8) 0.0286(3) Uani 1 1 d . . . . .
O5 O 0.10826(12) 0.95356(11) 0.22314(9) 0.0418(4) Uani 1 1 d . . . . .
O6 O -0.09169(13) 0.99550(11) 0.17626(9) 0.0436(4) Uani 1 1 d . . . . .
H6 H -0.1394 1.0146 0.1345 0.065 Uiso 1 1 calc R U . . .
O7 O 0.21663(12) 1.05120(9) 0.09238(9) 0.0369(3) Uani 1 1 d . . . . .
O8 O 0.27116(14) 1.05741(12) 0.24466(10) 0.0510(4) Uani 1 1 d . . . . .
H8A H 0.2174 1.0226 0.2314 0.077 Uiso 1 1 calc R U . . .
O9 O 0.41296(12) 1.02076(11) 0.18683(9) 0.0432(4) Uani 1 1 d . . . . .
H9A H 0.4132 1.0008 0.1439 0.065 Uiso 1 1 calc R U . . .
N1 N 0.04791(13) 0.80302(11) -0.04071(10) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.21120(14) 0.81335(11) 0.10824(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.36945(18) 0.78956(17) -0.02078(14) 0.0426(5) Uani 1 1 d . . . . .
C2 C 0.2994(2) 0.73720(19) -0.08461(17) 0.0560(7) Uani 1 1 d . . . . .
H2 H 0.2459 0.7673 -0.1277 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3077(3) 0.6405(2) -0.0854(2) 0.0738(9) Uani 1 1 d . . . . .
H3A H 0.2608 0.6064 -0.1290 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3851(3) 0.5959(2) -0.0218(3) 0.0836(11) Uani 1 1 d . . . . .
H4 H 0.3908 0.5312 -0.0223 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4546(3) 0.6456(2) 0.0431(2) 0.0840(10) Uani 1 1 d . . . . .
H5 H 0.5062 0.6146 0.0866 0.101 Uiso 1 1 calc R U . . .
C6 C 0.4473(2) 0.7429(2) 0.04341(18) 0.0638(7) Uani 1 1 d . . . . .
H6A H 0.4950 0.7766 0.0869 0.077 Uiso 1 1 calc R U . . .
C7 C -0.0419(2) 0.82099(15) 0.14933(13) 0.0400(5) Uani 1 1 d . . . . .
C8 C -0.1293(18) 0.7889(11) 0.0922(13) 0.068(4) Uani 0.47(4) 1 d . . P A 1
H8 H -0.1723 0.8288 0.0515 0.082 Uiso 0.47(4) 1 calc R U P A 1
C8' C -0.1618(13) 0.8024(11) 0.1062(8) 0.053(2) Uani 0.53(4) 1 d . . P A 2
H8' H -0.2098 0.8512 0.0822 0.064 Uiso 0.53(4) 1 calc R U P A 2
C9 C -0.160(2) 0.6934(11) 0.0911(14) 0.098(6) Uani 0.47(4) 1 d . . P A 1
H9 H -0.2264 0.6718 0.0534 0.117 Uiso 0.47(4) 1 calc R U P A 1
C9' C -0.2010(15) 0.7138(13) 0.1019(8) 0.072(4) Uani 0.53(4) 1 d . . P A 2
H9' H -0.2756 0.7018 0.0734 0.087 Uiso 0.53(4) 1 calc R U P A 2
C10 C -0.090(3) 0.6349(17) 0.1460(16) 0.086(8) Uani 0.47(4) 1 d . . P A 1
H10 H -0.1110 0.5731 0.1481 0.103 Uiso 0.47(4) 1 calc R U P A 1
C10' C -0.129(2) 0.6397(16) 0.1405(11) 0.069(5) Uani 0.53(4) 1 d . . P A 2
H10' H -0.1560 0.5789 0.1363 0.083 Uiso 0.53(4) 1 calc R U P A 2
C11 C -0.0077(4) 0.6603(2) 0.1893(3) 0.0798(11) Uani 1 1 d . . . . .
H11 H 0.0394 0.6168 0.2241 0.096 Uiso 1 1 calc R U . A 1
C12 C 0.0285(2) 0.75224(17) 0.19399(17) 0.0569(7) Uani 1 1 d . . . . .
H12 H 0.1004 0.7675 0.2274 0.068 Uiso 1 1 calc R U . . .
C13 C 0.34136(17) 1.19678(15) 0.17537(14) 0.0426(5) Uani 1 1 d . . . . .
C14 C 0.3685(2) 1.23265(18) 0.11282(17) 0.0614(7) Uani 1 1 d . . . . .
H14 H 0.3630 1.1946 0.0693 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4036(3) 1.3244(2) 0.1143(2) 0.0791(10) Uani 1 1 d . . . . .
H15 H 0.4222 1.3476 0.0723 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4105(3) 1.3799(2) 0.1779(2) 0.0760(10) Uani 1 1 d . . . . .
H16 H 0.4339 1.4414 0.1789 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3840(2) 1.3478(2) 0.2400(2) 0.0742(9) Uani 1 1 d . . . . .
H17 H 0.3885 1.3871 0.2825 0.089 Uiso 1 1 calc R U . . .
C18 C 0.3494(2) 1.25414(18) 0.23952(17) 0.0578(7) Uani 1 1 d . . . . .
H18 H 0.3322 1.2313 0.2822 0.069 Uiso 1 1 calc R U . . .
C19 C -0.02947(17) 0.79775(15) -0.11437(13) 0.0378(5) Uani 1 1 d . . . . .
H19 H -0.0622 0.8530 -0.1394 0.045 Uiso 1 1 calc R U . . .
C20 C -0.06447(19) 0.71406(17) -0.15629(14) 0.0448(5) Uani 1 1 d . . . . .
H20 H -0.1178 0.7139 -0.2083 0.054 Uiso 1 1 calc R U . . .
C21 C -0.0186(2) 0.63221(16) -0.11930(15) 0.0478(6) Uani 1 1 d . . . . .
H21 H -0.0406 0.5756 -0.1460 0.057 Uiso 1 1 calc R U . . .
C22 C 0.06197(18) 0.63410(14) -0.04087(14) 0.0393(5) Uani 1 1 d . . . . .
C23 C 0.09371(16) 0.72215(13) -0.00383(13) 0.0315(4) Uani 1 1 d . . . . .
C24 C 0.1129(2) 0.55148(16) 0.00201(17) 0.0525(6) Uani 1 1 d . . . . .
H24 H 0.0924 0.4935 -0.0225 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1896(2) 0.55617(16) 0.07683(18) 0.0552(7) Uani 1 1 d . . . . .
H25 H 0.2198 0.5012 0.1038 0.066 Uiso 1 1 calc R U . . .
C26 C 0.22603(18) 0.64378(15) 0.11617(15) 0.0422(5) Uani 1 1 d . . . . .
C27 C 0.17924(16) 0.72723(14) 0.07553(13) 0.0323(4) Uani 1 1 d . . . . .
C28 C 0.3076(2) 0.65180(17) 0.19385(16) 0.0530(6) Uani 1 1 d . . . . .
H28 H 0.3394 0.5985 0.2229 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3396(2) 0.73761(17) 0.22631(15) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.3940 0.7439 0.2775 0.061 Uiso 1 1 calc R U . . .
C30 C 0.28955(18) 0.81649(16) 0.18146(14) 0.0414(5) Uani 1 1 d . . . . .
H30 H 0.3126 0.8749 0.2044 0.050 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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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
O7 Mn1 O1 88.37(6) . .
O7 Mn1 O4 88.02(5) . .
O1 Mn1 O4 166.23(5) . .
O7 Mn1 O4 95.54(5) . 3_575
O1 Mn1 O4 89.85(5) . 3_575
O4 Mn1 O4 77.28(5) . 3_575
O7 Mn1 N1 170.24(6) . .
O1 Mn1 N1 87.38(6) . .
O4 Mn1 N1 98.10(5) . .
O4 Mn1 N1 93.23(5) 3_575 .
O7 Mn1 N2 99.64(6) . .
O1 Mn1 N2 93.56(6) . .
O4 Mn1 N2 100.14(5) . .
O4 Mn1 N2 164.52(5) 3_575 .
N1 Mn1 N2 71.88(6) . .
O2 P1 O1 116.19(9) . .
O2 P1 O3 110.86(9) . .
O1 P1 O3 106.76(9) . .
O2 P1 C1 109.28(10) . .
O1 P1 C1 107.37(9) . .
O3 P1 C1 105.84(11) . .
O5 P2 O4 115.53(8) . .
O5 P2 O6 109.06(9) . .
O4 P2 O6 108.67(8) . .
O5 P2 C7 109.54(10) . .
O4 P2 C7 108.48(9) . .
O6 P2 C7 105.04(10) . .
O7 P3 O8 114.64(9) . .
O7 P3 O9 111.72(9) . .
O8 P3 O9 106.67(10) . .
O7 P3 C13 111.38(9) . .
O8 P3 C13 106.87(11) . .
O9 P3 C13 104.94(10) . .
P1 O1 Mn1 135.56(9) . .
P1 O3 H3 109.5 . .
P2 O4 Mn1 123.70(7) . .
P2 O4 Mn1 133.51(8) . 3_575
Mn1 O4 Mn1 102.72(5) . 3_575
P2 O6 H6 109.5 . .
P3 O7 Mn1 143.34(9) . .
P3 O8 H8A 109.5 . .
P3 O9 H9A 109.5 . .
C19 N1 C23 117.86(17) . .
C19 N1 Mn1 124.80(13) . .
C23 N1 Mn1 117.02(13) . .
C30 N2 C27 117.00(18) . .
C30 N2 Mn1 128.34(14) . .
C27 N2 Mn1 114.62(13) . .
C2 C1 C6 118.3(3) . .
C2 C1 P1 120.1(2) . .
C6 C1 P1 121.56(19) . .
C1 C2 C3 121.2(3) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 119.6(3) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 119.7(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 120.5(3) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C8 C7 C12 113.8(7) . .
C12 C7 C8' 121.1(6) . .
C8 C7 P2 122.8(7) . .
C12 C7 P2 122.1(2) . .
C8' C7 P2 115.7(6) . .
C7 C8 C9 120.7(14) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C9' C8' C7 119.8(11) . .
C9' C8' H8' 120.1 . .
C7 C8' H8' 120.1 . .
C10 C9 C8 118.4(16) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C8' C9' C10' 120.4(14) . .
C8' C9' H9' 119.8 . .
C10' C9' H9' 119.8 . .
C11 C10 C9 121(2) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C9' C10' C11 119.5(16) . .
C9' C10' H10' 120.3 . .
C11 C10' H10' 120.3 . .
C10 C11 C12 124.2(13) . .
C12 C11 C10' 118.2(9) . .
C10 C11 H11 117.9 . .
C12 C11 H11 117.9 . .
C7 C12 C11 120.2(3) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C18 C13 C14 118.9(2) . .
C18 C13 P3 122.7(2) . .
C14 C13 P3 118.34(18) . .
C15 C14 C13 121.0(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 119.1(3) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 121.7(3) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 119.6(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C13 C18 C17 119.6(3) . .
C13 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
N1 C19 C20 123.8(2) . .
N1 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C21 C20 C19 118.6(2) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 119.7(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 117.7(2) . .
C21 C22 C24 123.0(2) . .
C23 C22 C24 119.4(2) . .
N1 C23 C22 122.37(19) . .
N1 C23 C27 118.29(17) . .
C22 C23 C27 119.33(18) . .
C25 C24 C22 121.2(2) . .
C25 C24 H24 119.4 . .
C22 C24 H24 119.4 . .
C24 C25 C26 121.5(2) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C28 C26 C27 117.5(2) . .
C28 C26 C25 123.3(2) . .
C27 C26 C25 119.2(2) . .
N2 C27 C26 122.71(19) . .
N2 C27 C23 117.93(17) . .
C26 C27 C23 119.35(18) . .
C29 C28 C26 119.8(2) . .
C29 C28 H28 120.1 . .
C26 C28 H28 120.1 . .
C28 C29 C30 118.9(2) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
N2 C30 C29 124.2(2) . .
N2 C30 H30 117.9 . .
C29 C30 H30 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.1163(13) .
Mn1 O1 2.1682(14) .
Mn1 O4 2.2123(13) .
Mn1 O4 2.2188(13) 3_575
Mn1 N1 2.2837(16) .
Mn1 N2 2.3551(17) .
P1 O2 1.5065(15) .
P1 O1 1.5112(14) .
P1 O3 1.5682(16) .
P1 C1 1.800(3) .
P2 O5 1.4974(15) .
P2 O4 1.5283(13) .
P2 O6 1.5665(15) .
P2 C7 1.793(2) .
P3 O7 1.4869(14) .
P3 O8 1.5356(17) .
P3 O9 1.5623(16) .
P3 C13 1.797(2) .
O3 H3 0.8200 .
O4 Mn1 2.2188(13) 3_575
O6 H6 0.8200 .
O8 H8A 0.8200 .
O9 H9A 0.8200 .
N1 C19 1.329(3) .
N1 C23 1.356(3) .
N2 C30 1.327(3) .
N2 C27 1.361(3) .
C1 C2 1.386(3) .
C1 C6 1.388(4) .
C2 C3 1.389(4) .
C2 H2 0.9300 .
C3 C4 1.366(5) .
C3 H3A 0.9300 .
C4 C5 1.374(5) .
C4 H4 0.9300 .
C5 C6 1.395(4) .
C5 H5 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.298(16) .
C7 C12 1.379(3) .
C7 C8' 1.487(15) .
C8 C9 1.42(2) .
C8 H8 0.9300 .
C8' C9' 1.359(19) .
C8' H8' 0.9300 .
C9 C10 1.35(3) .
C9 H9 0.9300 .
C9' C10' 1.41(3) .
C9' H9' 0.9300 .
C10 C11 1.13(3) .
C10 H10 0.9300 .
C10' C11 1.53(3) .
C10' H10' 0.9300 .
C11 C12 1.390(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.382(3) .
C13 C14 1.389(4) .
C14 C15 1.387(4) .
C14 H14 0.9300 .
C15 C16 1.362(5) .
C15 H15 0.9300 .
C16 C17 1.358(5) .
C16 H16 0.9300 .
C17 C18 1.413(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.396(3) .
C19 H19 0.9300 .
C20 C21 1.369(3) .
C20 H20 0.9300 .
C21 C22 1.404(3) .
C21 H21 0.9300 .
C22 C23 1.412(3) .
C22 C24 1.431(3) .
C23 C27 1.443(3) .
C24 C25 1.340(4) .
C24 H24 0.9300 .
C25 C26 1.430(3) .
C25 H25 0.9300 .
C26 C28 1.404(3) .
C26 C27 1.413(3) .
C28 C29 1.356(3) .
C28 H28 0.9300 .
C29 C30 1.398(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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 O2 0.82 1.80 2.608(2) 167.2 3_675
