#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018977
loop_
_publ_author_name
'Zhao, Hong-Bin'
'Chen, Liang'
'Wang, Bang-Ying'
'Liao, Jun-Xu'
'Xu, Yong-Jun'
_publ_section_title
;
 meso-Tetrakis[4-(heptyloxy)phenyl]porphyrin
;
_journal_coeditor_code           MX3095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              651
_journal_page_last               653
_journal_paper_doi               10.1107/S0108270113011232
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C72 H86 N4 O4'
_chemical_formula_moiety         'C72 H86 N4 O4'
_chemical_formula_sum            'C72 H86 N4 O4'
_chemical_formula_weight         1071.45
_chemical_name_systematic
;
meso-Tetrakis[4-(heptyloxy)phenyl]porphyrin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9611(10)
_cell_length_b                   19.1464(12)
_cell_length_c                   10.1620(6)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.27
_cell_volume                     3104.6(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15401
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0489
_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)+(0.0568P)²+0.7417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4393
_reflns_number_total             5897
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mx3095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018977
_cod_database_fobs_code          2018977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
O O1 0.51741(7) 0.09266(7) 0.42585(12) 0.0410(3) Uani d . 1 1
O O2 1.09423(8) 0.46877(6) -0.07553(11) 0.0349(3) Uani d . 1 1
N N1 0.93494(8) 0.08790(7) 0.04215(13) 0.0262(3) Uani d D 1 1
H H1A 0.960(4) 0.0484(17) 0.031(6) 0.031 Uiso d PD 0.28(2) 1
N N2 1.09930(9) 0.06192(7) -0.06170(13) 0.0283(3) Uani d D 1 1
H H2A 1.0594(11) 0.0346(11) -0.039(2) 0.034 Uiso d PD 0.72(2) 1
C C1 0.85825(10) 0.09096(9) 0.10027(15) 0.0269(4) Uani d . 1 1
C C2 0.83418(10) 0.16273(9) 0.11867(16) 0.0308(4) Uani d . 1 1
H H2 0.7842 0.1789 0.1576 0.037 Uiso calc R 1 1
C C3 0.89564(10) 0.20264(9) 0.07042(16) 0.0303(4) Uani d . 1 1
H H3 0.8968 0.2522 0.0670 0.036 Uiso calc R 1 1
C C4 0.95948(10) 0.15567(8) 0.02476(15) 0.0258(4) Uani d . 1 1
C C5 1.03729(10) 0.17813(8) -0.02219(15) 0.0262(4) Uani d . 1 1
C C6 1.10158(10) 0.13348(9) -0.06101(15) 0.0276(4) Uani d . 1 1
C C7 1.18019(10) 0.15404(9) -0.11416(16) 0.0321(4) Uani d . 1 1
H H7 1.1997 0.2006 -0.1239 0.039 Uiso calc R 1 1
C C8 1.22180(11) 0.09537(9) -0.14801(17) 0.0321(4) Uani d . 1 1
H H8 1.2755 0.0936 -0.1863 0.039 Uiso calc R 1 1
C C9 1.17105(10) 0.03643(9) -0.11615(16) 0.0280(4) Uani d . 1 1
C C10 0.80933(10) 0.03361(9) 0.13792(16) 0.0275(4) Uani d . 1 1
C C11 0.73178(10) 0.04817(8) 0.21401(17) 0.0291(4) Uani d . 1 1
C C12 0.73573(11) 0.04892(10) 0.34984(18) 0.0389(5) Uani d . 1 1
H H12 0.7877 0.0396 0.3937 0.047 Uiso calc R 1 1
C C13 0.66586(12) 0.06295(10) 0.42414(18) 0.0407(5) Uani d . 1 1
H H13 0.6704 0.0628 0.5175 0.049 Uiso calc R 1 1
C C14 0.58989(11) 0.07708(9) 0.36240(18) 0.0331(4) Uani d . 1 1
C C15 0.58460(12) 0.07570(10) 0.22576(19) 0.0416(5) Uani d . 1 1
H H15 0.5326 0.0849 0.1818 0.050 Uiso calc R 1 1
C C16 0.65470(11) 0.06105(10) 0.15357(18) 0.0402(5) Uani d . 1 1
H H16 0.6499 0.0598 0.0602 0.048 Uiso calc R 1 1
C C17 0.51999(12) 0.09014(10) 0.56676(18) 0.0431(5) Uani d . 1 1
H H17A 0.5666 0.1195 0.6015 0.052 Uiso calc R 1 1
H H17B 0.5295 0.0415 0.5968 0.052 Uiso calc R 1 1
C C18 0.43755(12) 0.11673(10) 0.6172(2) 0.0456(5) Uani d . 1 1
H H18A 0.4340 0.1052 0.7119 0.055 Uiso calc R 1 1
H H18B 0.3911 0.0923 0.5701 0.055 Uiso calc R 1 1
C C19 0.42644(12) 0.19497(10) 0.5995(2) 0.0430(5) Uani d . 1 1
H H19A 0.4172 0.2051 0.5048 0.052 Uiso calc R 1 1
H H19B 0.4789 0.2187 0.6283 0.052 Uiso calc R 1 1
C C20 0.35393(12) 0.22543(10) 0.6756(2) 0.0433(5) Uani d . 1 1
H H20A 0.3006 0.2068 0.6384 0.052 Uiso calc R 1 1
H H20B 0.3589 0.2101 0.7685 0.052 Uiso calc R 1 1
C C21 0.35147(13) 0.30456(10) 0.6711(2) 0.0490(5) Uani d . 1 1
H H21A 0.3428 0.3195 0.5785 0.059 Uiso calc R 1 1
H H21B 0.4065 0.3228 0.7020 0.059 Uiso calc R 1 1
C C22 0.28363(13) 0.33698(11) 0.7534(2) 0.0564(6) Uani d . 1 1
H H22A 0.2282 0.3211 0.7194 0.068 Uiso calc R 1 1
H H22B 0.2903 0.3202 0.8453 0.068 Uiso calc R 1 1
C C23 0.28581(18) 0.41588(13) 0.7529(3) 0.0809(8) Uani d . 1 1
H H23A 0.3408 0.4320 0.7854 0.097 Uiso calc R 1 1
H H23B 0.2421 0.4339 0.8100 0.097 Uiso calc R 1 1
H H23C 0.2759 0.4329 0.6629 0.097 Uiso calc R 1 1
C C24 1.05164(10) 0.25488(8) -0.03540(15) 0.0268(4) Uani d . 1 1
C C25 1.00965(12) 0.29237(9) -0.13296(17) 0.0362(4) Uani d . 1 1
H H25 0.9715 0.2685 -0.1903 0.043 Uiso calc R 1 1
C C26 1.02143(11) 0.36351(9) -0.14985(17) 0.0357(4) Uani d . 1 1
H H26 0.9914 0.3878 -0.2174 0.043 Uiso calc R 1 1
C C27 1.07736(10) 0.39885(9) -0.06746(16) 0.0285(4) Uani d . 1 1
C C28 1.11947(11) 0.36240(9) 0.03157(17) 0.0357(4) Uani d . 1 1
H H28 1.1575 0.3863 0.0890 0.043 Uiso calc R 1 1
C C29 1.10656(11) 0.29164(9) 0.04748(17) 0.0344(4) Uani d . 1 1
H H29 1.1357 0.2676 0.1163 0.041 Uiso calc R 1 1
C C30 1.04834(11) 0.50883(9) -0.17326(18) 0.0348(4) Uani d . 1 1
H H30A 0.9882 0.5107 -0.1515 0.042 Uiso calc R 1 1
H H30B 1.0535 0.4870 -0.2610 0.042 Uiso calc R 1 1
C C31 1.08495(11) 0.58145(9) -0.17379(18) 0.0352(4) Uani d . 1 1
H H31A 1.0868 0.5998 -0.0827 0.042 Uiso calc R 1 1
H H31B 1.0480 0.6124 -0.2274 0.042 Uiso calc R 1 1
C C32 1.17261(11) 0.58327(9) -0.22846(18) 0.0339(4) Uani d . 1 1
H H32A 1.1706 0.5634 -0.3184 0.041 Uiso calc R 1 1
H H32B 1.2093 0.5528 -0.1734 0.041 Uiso calc R 1 1
C C33 1.21197(11) 0.65554(9) -0.23443(18) 0.0358(4) Uani d . 1 1
H H33A 1.1715 0.6883 -0.2766 0.043 Uiso calc R 1 1
H H33B 1.2238 0.6723 -0.1437 0.043 Uiso calc R 1 1
C C34 1.29262(11) 0.65618(10) -0.31055(18) 0.0383(4) Uani d . 1 1
H H34A 1.3314 0.6212 -0.2712 0.046 Uiso calc R 1 1
H H34B 1.2798 0.6415 -0.4022 0.046 Uiso calc R 1 1
C C35 1.33689(13) 0.72612(11) -0.3134(2) 0.0527(6) Uani d . 1 1
H H35A 1.3525 0.7399 -0.2222 0.063 Uiso calc R 1 1
H H35B 1.2977 0.7618 -0.3495 0.063 Uiso calc R 1 1
C C36 1.41502(15) 0.72523(13) -0.3954(2) 0.0642(7) Uani d . 1 1
H H36A 1.4533 0.6890 -0.3622 0.077 Uiso calc R 1 1
H H36B 1.4427 0.7708 -0.3897 0.077 Uiso calc R 1 1
H H36C 1.3995 0.7153 -0.4874 0.077 Uiso calc R 1 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C14 O1 C17 . . 117.27(14)
C27 O2 C30 . . 117.67(13)
C4 N1 C1 . . 106.02(13)
C4 N1 H1A . . 133(4)
C1 N1 H1A . . 121(4)
C6 N2 C9 . . 109.58(13)
C6 N2 H2A . . 128.8(17)
C9 N2 H2A . . 121.4(17)
N1 C1 C10 . . 126.18(15)
N1 C1 C2 . . 109.86(14)
C10 C1 C2 . . 123.95(15)
C3 C2 C1 . . 107.20(15)
C3 C2 H2 . . 126.4
C1 C2 H2 . . 126.4
C2 C3 C4 . . 106.83(15)
C2 C3 H3 . . 126.6
C4 C3 H3 . . 126.6
N1 C4 C5 . . 126.23(14)
N1 C4 C3 . . 110.05(14)
C5 C4 C3 . . 123.60(15)
C6 C5 C4 . . 124.56(15)
C6 C5 C24 . . 117.42(14)
C4 C5 C24 . . 117.99(14)
N2 C6 C5 . . 126.33(15)
N2 C6 C7 . . 107.23(14)
C5 C6 C7 . . 126.36(15)
C8 C7 C6 . . 107.87(15)
C8 C7 H7 . . 126.1
C6 C7 H7 . . 126.1
C7 C8 C9 . . 108.27(15)
C7 C8 H8 . . 125.9
C9 C8 H8 . . 125.9
N2 C9 C10 . 3_755 126.70(15)
N2 C9 C8 . . 107.02(14)
C10 C9 C8 3_755 . 126.27(15)
C9 C10 C1 3_755 . 125.40(15)
C9 C10 C11 3_755 . 116.80(14)
C1 C10 C11 . . 117.73(14)
C12 C11 C16 . . 117.46(15)
C12 C11 C10 . . 119.88(15)
C16 C11 C10 . . 122.66(15)
C11 C12 C13 . . 121.85(17)
C11 C12 H12 . . 119.1
C13 C12 H12 . . 119.1
C14 C13 C12 . . 119.98(17)
C14 C13 H13 . . 120.0
C12 C13 H13 . . 120.0
O1 C14 C13 . . 124.86(16)
O1 C14 C15 . . 116.24(16)
C13 C14 C15 . . 118.90(16)
C16 C15 C14 . . 120.24(17)
C16 C15 H15 . . 119.9
C14 C15 H15 . . 119.9
C15 C16 C11 . . 121.55(17)
C15 C16 H16 . . 119.2
C11 C16 H16 . . 119.2
O1 C17 C18 . . 108.82(16)
O1 C17 H17A . . 109.9
C18 C17 H17A . . 109.9
O1 C17 H17B . . 109.9
C18 C17 H17B . . 109.9
H17A C17 H17B . . 108.3
C17 C18 C19 . . 113.11(16)
C17 C18 H18A . . 109.0
C19 C18 H18A . . 109.0
C17 C18 H18B . . 109.0
C19 C18 H18B . . 109.0
H18A C18 H18B . . 107.8
C18 C19 C20 . . 113.96(15)
C18 C19 H19A . . 108.8
C20 C19 H19A . . 108.8
C18 C19 H19B . . 108.8
C20 C19 H19B . . 108.8
H19A C19 H19B . . 107.7
C21 C20 C19 . . 112.77(16)
C21 C20 H20A . . 109.0
C19 C20 H20A . . 109.0
C21 C20 H20B . . 109.0
C19 C20 H20B . . 109.0
H20A C20 H20B . . 107.8
C20 C21 C22 . . 114.25(17)
C20 C21 H21A . . 108.7
C22 C21 H21A . . 108.7
C20 C21 H21B . . 108.7
C22 C21 H21B . . 108.7
H21A C21 H21B . . 107.6
C23 C22 C21 . . 112.98(19)
C23 C22 H22A . . 109.0
C21 C22 H22A . . 109.0
C23 C22 H22B . . 109.0
C21 C22 H22B . . 109.0
H22A C22 H22B . . 107.8
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C25 C24 C29 . . 117.28(16)
C25 C24 C5 . . 120.12(15)
C29 C24 C5 . . 122.60(15)
C24 C25 C26 . . 122.24(16)
C24 C25 H25 . . 118.9
C26 C25 H25 . . 118.9
C27 C26 C25 . . 119.49(16)
C27 C26 H26 . . 120.3
C25 C26 H26 . . 120.3
O2 C27 C28 . . 116.33(15)
O2 C27 C26 . . 124.49(15)
C28 C27 C26 . . 119.17(16)
C29 C28 C27 . . 120.55(16)
C29 C28 H28 . . 119.7
C27 C28 H28 . . 119.7
C28 C29 C24 . . 121.26(16)
C28 C29 H29 . . 119.4
C24 C29 H29 . . 119.4
O2 C30 C31 . . 107.60(14)
O2 C30 H30A . . 110.2
C31 C30 H30A . . 110.2
O2 C30 H30B . . 110.2
C31 C30 H30B . . 110.2
H30A C30 H30B . . 108.5
C30 C31 C32 . . 112.52(14)
C30 C31 H31A . . 109.1
C32 C31 H31A . . 109.1
C30 C31 H31B . . 109.1
C32 C31 H31B . . 109.1
H31A C31 H31B . . 107.8
C31 C32 C33 . . 114.87(14)
C31 C32 H32A . . 108.5
C33 C32 H32A . . 108.5
C31 C32 H32B . . 108.5
C33 C32 H32B . . 108.5
H32A C32 H32B . . 107.5
C34 C33 C32 . . 112.57(14)
C34 C33 H33A . . 109.1
C32 C33 H33A . . 109.1
C34 C33 H33B . . 109.1
C32 C33 H33B . . 109.1
H33A C33 H33B . . 107.8
C35 C34 C33 . . 114.75(15)
C35 C34 H34A . . 108.6
C33 C34 H34A . . 108.6
C35 C34 H34B . . 108.6
C33 C34 H34B . . 108.6
H34A C34 H34B . . 107.6
C34 C35 C36 . . 113.00(17)
C34 C35 H35A . . 109.0
C36 C35 H35A . . 109.0
C34 C35 H35B . . 109.0
C36 C35 H35B . . 109.0
H35A C35 H35B . . 107.8
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C14 . 1.370(2)
O1 C17 . 1.432(2)
O2 C27 . 1.3683(19)
O2 C30 . 1.441(2)
N1 C4 . 1.368(2)
N1 C1 . 1.373(2)
N1 H1A . 0.863(10)
N2 C6 . 1.371(2)
N2 C9 . 1.373(2)
N2 H2A . 0.860(10)
C1 C10 . 1.405(2)
C1 C2 . 1.440(2)
C2 C3 . 1.345(2)
C2 H2 . 0.9500
C3 C4 . 1.444(2)
C3 H3 . 0.9500
C4 C5 . 1.408(2)
C5 C6 . 1.399(2)
C5 C24 . 1.494(2)
C6 C7 . 1.433(2)
C7 C8 . 1.354(2)
C7 H7 . 0.9500
C8 C9 . 1.431(2)
C8 H8 . 0.9500
C9 C10 3_755 1.396(2)
C10 C9 3_755 1.396(2)
C10 C11 . 1.501(2)
C11 C12 . 1.380(2)
C11 C16 . 1.384(2)
C12 C13 . 1.387(2)
C12 H12 . 0.9500
C13 C14 . 1.379(3)
C13 H13 . 0.9500
C14 C15 . 1.389(3)
C15 C16 . 1.381(2)
C15 H15 . 0.9500
C16 H16 . 0.9500
C17 C18 . 1.511(2)
C17 H17A . 0.9900
C17 H17B . 0.9900
C18 C19 . 1.519(3)
C18 H18A . 0.9900
C18 H18B . 0.9900
C19 C20 . 1.523(2)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 C21 . 1.516(3)
C20 H20A . 0.9900
C20 H20B . 0.9900
C21 C22 . 1.516(3)
C21 H21A . 0.9900
C21 H21B . 0.9900
C22 C23 . 1.511(3)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 C25 . 1.384(2)
C24 C29 . 1.392(2)
C25 C26 . 1.386(2)
C25 H25 . 0.9500
C26 C27 . 1.386(2)
C26 H26 . 0.9500
C27 C28 . 1.386(2)
C28 C29 . 1.380(2)
C28 H28 . 0.9500
C29 H29 . 0.9500
C30 C31 . 1.508(2)
C30 H30A . 0.9900
C30 H30B . 0.9900
C31 C32 . 1.518(2)
C31 H31A . 0.9900
C31 H31B . 0.9900
C32 C33 . 1.521(2)
C32 H32A . 0.9900
C32 H32B . 0.9900
C33 C34 . 1.517(2)
C33 H33A . 0.9900
C33 H33B . 0.9900
C34 C35 . 1.515(3)
C34 H34A . 0.9900
C34 H34B . 0.9900
C35 C36 . 1.516(3)
C35 H35A . 0.9900
C35 H35B . 0.9900
C36 H36A . 0.9800
C36 H36B . 0.9800
C36 H36C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A N2 1_555 0.863(10) 2.45(6) 2.8935(19) 113(5)
N2 H2A N1 3_755 0.860(10) 2.35(2) 2.928(2) 125(2)
