#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102565.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_7102565
loop_
_publ_author_name
'Ma, Bao-Qing'
'Coppens, Philip'
_publ_section_title
;
 Symmetry induced supramolecular assembly of a resorcinarene trimeric
 molecular box.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              932
_journal_page_last               933
_journal_paper_doi               10.1039/b315091g
_journal_year                    2004
_chemical_formula_sum            'C176 H188 N12 O26'
_chemical_formula_weight         2887.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.9898(10)
_cell_length_b                   22.9898(10)
_cell_length_c                   16.4458(10)
_cell_measurement_temperature    90(1)
_cell_volume                     7527.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.1729
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89657
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2297
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.686
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1661P)²+1.4605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.3206
_reflns_number_gt                3146
_reflns_number_total             7915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315091g.txt
_cod_data_source_block           p63m_b
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               7102565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.69421(14) 0.10625(13) 0.37288(19) 0.0371(7) Uani 1 1 d .
N2 N 0.61094(12) 0.27065(12) 0.35876(17) 0.0281(6) Uani 1 1 d .
C1 C 0.7132(2) -0.2848(2) 0.7500 0.0334(11) Uani 1 2 d S
C2 C 0.74238(15) -0.28582(16) 0.6770(2) 0.0332(8) Uani 1 1 d .
C3 C 0.80341(14) -0.28614(15) 0.6755(2) 0.0315(7) Uani 1 1 d .
C4 C 0.8314(2) -0.2867(2) 0.7500 0.0327(11) Uani 1 2 d S
H4A H 0.877(3) -0.285(2) 0.7500 0.042(14) Uiso 1 2 d S
C5 C 0.83474(16) -0.29076(16) 0.5957(2) 0.0353(8) Uani 1 1 d .
H5A H 0.8244(13) -0.2680(13) 0.5349(16) 0.010(6) Uiso 1 1 d .
C6 C 0.90790(19) -0.23432(19) 0.5866(3) 0.0505(11) Uani 1 1 d .
H6A H 0.926(2) -0.241(2) 0.521(3) 0.067(13) Uiso 1 1 d .
H6B H 0.944(3) -0.237(3) 0.639(3) 0.093(17) Uiso 1 1 d .
C7 C 0.9134(2) -0.1649(2) 0.5867(4) 0.0637(13) Uani 1 1 d .
H7A H 0.973(3) -0.129(3) 0.576(3) 0.083(15) Uiso 1 1 d .
H7C H 0.900(4) -0.150(4) 0.658(5) 0.17(3) Uiso 1 1 d .
H7B H 0.873(2) -0.1720(18) 0.539(2) 0.046(10) Uiso 1 1 d .
C8 C 0.82453(15) -0.36121(16) 0.5855(2) 0.0305(7) Uani 1 1 d .
C9 C 0.76115(16) -0.41581(17) 0.5713(2) 0.0348(8) Uani 1 1 d .
C10 C 0.75146(18) -0.47993(18) 0.5631(2) 0.0391(8) Uani 1 1 d .
H10A H 0.7115(19) -0.515(2) 0.553(2) 0.043(10) Uiso 1 1 d .
C11 C 0.80548(18) -0.49098(17) 0.5708(2) 0.0387(8) Uani 1 1 d .
C12 C 0.86952(17) -0.43829(17) 0.5865(2) 0.0332(7) Uani 1 1 d .
C13 C 0.87717(17) -0.37468(17) 0.5919(2) 0.0320(8) Uani 1 1 d .
H13A H 0.915(3) -0.351(3) 0.600(3) 0.089(19) Uiso 1 1 d .
C14 C 0.92745(17) -0.45213(18) 0.5959(2) 0.0363(8) Uani 1 1 d .
H14A H 0.9247(17) -0.4775(18) 0.552(2) 0.037(10) Uiso 1 1 d .
C15 C 0.99603(19) -0.3888(2) 0.5876(3) 0.0456(10) Uani 1 1 d .
H15B H 0.999(2) -0.357(2) 0.634(3) 0.062(13) Uiso 1 1 d .
H15A H 0.996(2) -0.373(2) 0.532(3) 0.051(11) Uiso 1 1 d .
C16 C 1.0537(2) -0.4031(3) 0.5935(3) 0.0527(11) Uani 1 1 d .
H16B H 1.057(2) -0.418(2) 0.645(3) 0.063(14) Uiso 1 1 d .
H16A H 1.094(2) -0.360(2) 0.593(3) 0.058(13) Uiso 1 1 d .
H16C H 1.045(2) -0.443(2) 0.550(3) 0.068(13) Uiso 1 1 d .
C17 C 0.92262(15) -0.48765(15) 0.6760(2) 0.0315(7) Uani 1 1 d .
C18 C 0.9240(2) -0.4585(2) 0.7500 0.0318(10) Uani 1 2 d S
H18A H 0.928(2) -0.410(2) 0.7500 0.015(10) Uiso 1 2 d S
C19 C 0.91898(17) -0.54983(16) 0.6775(2) 0.0364(8) Uani 1 1 d .
C20 C 0.9172(3) -0.5808(2) 0.7500 0.0414(13) Uani 1 2 d S
H20A H 0.919(3) -0.618(3) 0.7500 0.049(15) Uiso 1 2 d S
C21 C 0.74754(18) 0.16723(17) 0.3684(3) 0.0423(9) Uani 1 1 d .
H21A H 0.794(2) 0.1698(19) 0.369(2) 0.048(11) Uiso 1 1 d .
C22 C 0.74363(16) 0.22539(16) 0.3622(2) 0.0371(8) Uani 1 1 d .
H22A H 0.788(2) 0.275(2) 0.352(2) 0.061(12) Uiso 1 1 d .
C23 C 0.68118(15) 0.22018(14) 0.3615(2) 0.0278(7) Uani 1 1 d .
C24 C 0.62546(17) 0.15652(16) 0.3659(3) 0.0433(9) Uani 1 1 d .
H24A H 0.576(2) 0.150(2) 0.361(3) 0.061(12) Uiso 1 1 d .
C25 C 0.63438(18) 0.10141(17) 0.3712(3) 0.0443(10) Uani 1 1 d .
H25A H 0.594(3) 0.048(3) 0.371(3) 0.101(18) Uiso 1 1 d .
C26 C 0.67357(14) 0.28035(14) 0.35884(19) 0.0258(6) Uani 1 1 d .
C27 C 0.3071(7) -0.4428(6) 0.2500 0.080(3) Uani 0.67 2 d SP
C28 C 0.4304(9) -0.3184(9) 0.2500 0.099(5) Uani 0.67 2 d SP
C29 C 0.3080(6) -0.3742(5) 0.2500 0.061(3) Uani 0.67 2 d SP
C30 C 0.3760(5) -0.3732(6) 0.2500 0.059(2) Uani 0.67 2 d SP
C31 C 0.8400(7) -0.2522(8) 0.2026(10) 0.075(4) Uani 0.50 1 d P
C32 C 0.7784(6) -0.3083(7) 0.2052(9) 0.066(3) Uani 0.50 1 d P
C33 C 0.7420(7) -0.3368(7) 0.2781(8) 0.079(4) Uani 0.50 1 d P
C34 C 0.7713(5) -0.3072(6) 0.3535(7) 0.068(3) Uani 0.50 1 d P
C35 C 0.8370(8) -0.2484(7) 0.3565(8) 0.074(3) Uani 0.50 1 d P
C36 C 0.8702(6) -0.2204(6) 0.2792(7) 0.063(3) Uani 0.50 1 d P
C37 C 0.8807(7) -0.2225(8) 0.1229(9) 0.103(5) Uani 0.50 1 d P
C38 C 0.9370(6) -0.1574(6) 0.2838(7) 0.094(4) Uani 0.50 1 d P
O1 O 0.71212(12) -0.28923(13) 0.60372(15) 0.0406(6) Uani 1 1 d .
O2 O 0.70473(11) -0.40984(13) 0.56419(16) 0.0398(6) Uani 1 1 d .
H2 H 0.719(3) -0.362(3) 0.569(3) 0.091(17) Uiso 1 1 d .
O3 O 0.79414(13) -0.55531(12) 0.56091(18) 0.0488(7) Uani 1 1 d .
H3 H 0.8281 -0.5564 0.5731 0.073 Uiso 1 1 calc R
O4 O 0.91718(19) -0.57792(14) 0.60311(18) 0.0681(10) Uani 1 1 d .
H4 H 0.895(3) -0.633(3) 0.614(4) 0.11(2) Uiso 1 1 d .
O5 O 0.6667 -0.6667 0.5385(3) 0.0495(12) Uani 1 3 d S
H1A H 0.670(3) -0.288(3) 0.7500 0.044(14) Uiso 1 2 d S
H1 H 0.672(3) -0.285(3) 0.613(3) 0.086(16) Uiso 1 1 d .
H5 H 0.639(10) -0.672(14) 0.592(6) 0.20(6) Uiso 0.67 1 d P
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C25 N1 C21 117.4(3) . .
C26 N2 C26 115.3(3) 3_665 .
C2 C1 C2 120.8(4) 10_557 .
O1 C2 C1 121.8(3) . .
O1 C2 C3 117.5(3) . .
C1 C2 C3 120.6(3) . .
C4 C3 C2 117.0(3) . .
C4 C3 C5 121.4(3) . .
C2 C3 C5 121.4(3) . .
C3 C4 C3 124.1(4) 10_557 .
C8 C5 C3 109.9(3) . .
C8 C5 C6 114.1(3) . .
C3 C5 C6 112.4(3) . .
C5 C6 C7 111.4(3) . .
C9 C8 C13 116.6(3) . .
C9 C8 C5 120.9(3) . .
C13 C8 C5 122.5(3) . .
O2 C9 C10 116.2(3) . .
O2 C9 C8 122.7(3) . .
C10 C9 C8 121.1(3) . .
C9 C10 C11 120.2(3) . .
O3 C11 C12 120.6(3) . .
O3 C11 C10 118.6(3) . .
C12 C11 C10 120.8(3) . .
C11 C12 C13 116.9(3) . .
C11 C12 C14 119.6(3) . .
C13 C12 C14 123.4(3) . .
C12 C13 C8 124.3(3) . .
C17 C14 C12 111.2(3) . .
C17 C14 C15 110.6(3) . .
C12 C14 C15 112.7(3) . .
C16 C15 C14 112.6(3) . .
C18 C17 C19 117.3(3) . .
C18 C17 C14 121.5(3) . .
C19 C17 C14 121.1(3) . .
C17 C18 C17 123.4(4) 10_557 .
O4 C19 C20 122.7(3) . .
O4 C19 C17 116.1(3) . .
C20 C19 C17 121.2(3) . .
C19 C20 C19 119.6(4) . 10_557
N1 C21 C22 123.5(3) . .
C23 C22 C21 118.9(3) . .
C22 C23 C24 117.7(3) . .
C22 C23 C26 121.6(3) . .
C24 C23 C26 120.7(3) . .
C23 C24 C25 119.3(3) . .
N1 C25 C24 123.2(3) . .
N2 C26 N2 124.7(3) 2_655 .
N2 C26 C23 117.7(2) 2_655 .
N2 C26 C23 117.6(3) . .
C28 C27 C29 50.9(8) 3_655 .
C28 C27 C30 109.8(10) 3_655 .
C29 C27 C30 58.9(7) . .
C30 C28 C29 60.9(10) . 2_545
C30 C28 C27 130.2(13) . 2_545
C29 C28 C27 69.3(9) 2_545 2_545
C30 C29 C28 57.9(10) 3_655 3_655
C30 C29 C29 129.6(11) 3_655 2_545
C28 C29 C29 172.5(15) 3_655 2_545
C30 C29 C29 69.6(11) 3_655 3_655
C28 C29 C29 127.5(15) 3_655 3_655
C29 C29 C29 60.000(1) 2_545 3_655
C30 C29 C30 179.1(9) 3_655 .
C28 C29 C30 121.2(11) 3_655 .
C29 C29 C30 51.4(9) 2_545 .
C29 C29 C30 111.4(9) 3_655 .
C30 C29 C27 117.7(10) 3_655 .
C28 C29 C27 59.8(10) 3_655 .
C29 C29 C27 112.8(13) 2_545 .
C29 C29 C27 172.8(13) 3_655 .
C30 C29 C27 61.4(8) . .
C28 C30 C29 61.3(8) . 2_545
C28 C30 C29 120.3(11) . .
C29 C30 C29 59.1(9) 2_545 .
C28 C30 C27 180.0(12) . .
C29 C30 C27 118.8(10) 2_545 .
C29 C30 C27 59.7(7) . .
C36 C31 C35 112(3) 10_556 10_556
C36 C31 C32 154(3) 10_556 .
C35 C31 C32 91.7(15) 10_556 .
C36 C31 C36 37.7(15) 10_556 .
C35 C31 C36 148.6(19) 10_556 .
C32 C31 C36 117.5(15) . .
C36 C31 C37 82(2) 10_556 .
C35 C31 C37 34.9(13) 10_556 .
C32 C31 C37 123.7(14) . .
C36 C31 C37 118.7(10) . .
C36 C31 C31 67.2(19) 10_556 10_556
C35 C31 C31 172.0(10) 10_556 10_556
C32 C31 C31 88.2(10) . 10_556
C36 C31 C31 29.5(7) . 10_556
C37 C31 C31 147.4(8) . 10_556
C36 C31 C34 165(2) 10_556 10_556
C35 C31 C34 56.9(12) 10_556 10_556
C32 C31 C34 34.8(7) . 10_556
C36 C31 C34 150.7(13) . 10_556
C37 C31 C34 90.0(11) . 10_556
C31 C31 C34 122.5(7) 10_556 10_556
C36 C31 C32 109(2) 10_556 10_556
C35 C31 C32 137.4(16) 10_556 10_556
C32 C31 C32 46.4(11) . 10_556
C36 C31 C32 71.2(10) . 10_556
C37 C31 C32 168.8(12) . 10_556
C31 C31 C32 41.9(5) 10_556 10_556
C34 C31 C32 80.8(9) 10_556 10_556
C33 C32 C34 104(2) 10_556 10_556
C33 C32 C31 161(2) 10_556 .
C34 C32 C31 93.0(15) 10_556 .
C33 C32 C33 37.8(15) 10_556 .
C34 C32 C33 140.8(13) 10_556 .
C31 C32 C33 123.9(14) . .
C33 C32 C32 70.2(17) 10_556 10_556
C34 C32 C32 169.6(9) 10_556 10_556
C31 C32 C32 91.8(10) . 10_556
C33 C32 C32 32.4(6) . 10_556
C33 C32 C35 160(2) 10_556 10_556
C34 C32 C35 57.7(11) 10_556 10_556
C31 C32 C35 35.3(7) . 10_556
C33 C32 C35 157.4(12) . 10_556
C32 C32 C35 126.7(7) 10_556 10_556
C33 C32 C31 111.8(19) 10_556 10_556
C34 C32 C31 142.0(15) 10_556 10_556
C31 C32 C31 49.9(11) . 10_556
C33 C32 C31 74.1(9) . 10_556
C32 C32 C31 41.9(5) 10_556 10_556
C35 C32 C31 84.9(9) 10_556 10_556
C32 C33 C33 109.8(17) 10_556 10_556
C32 C33 C34 42.5(14) 10_556 .
C33 C33 C34 151.3(8) 10_556 .
C32 C33 C32 77(2) 10_556 .
C33 C33 C32 32.4(6) 10_556 .
C34 C33 C32 119.3(12) . .
C32 C34 C33 33.9(9) 10_556 .
C32 C34 C35 87.1(13) 10_556 .
C33 C34 C35 120.4(12) . .
C32 C34 C31 52.2(12) 10_556 10_556
C33 C34 C31 85.7(11) . 10_556
C35 C34 C31 34.8(7) . 10_556
C37 C35 C31 108(2) 10_556 10_556
C37 C35 C34 153.6(18) 10_556 .
C31 C35 C34 88.3(15) 10_556 .
C37 C35 C36 83.0(15) 10_556 .
C31 C35 C36 29.6(12) 10_556 .
C34 C35 C36 117.2(12) . .
C37 C35 C32 153.3(15) 10_556 10_556
C31 C35 C32 53.1(12) 10_556 10_556
C34 C35 C32 35.2(6) . 10_556
C36 C35 C32 82.3(10) . 10_556
C31 C36 C36 112.8(19) 10_556 10_556
C31 C36 C31 83(2) 10_556 .
C36 C36 C31 29.5(8) 10_556 .
C31 C36 C35 38.8(18) 10_556 .
C36 C36 C35 150.8(8) 10_556 .
C31 C36 C35 121.5(12) . .
C31 C36 C38 154(2) 10_556 .
C36 C36 C38 92.9(6) 10_556 .
C31 C36 C38 122.3(10) . .
C35 C36 C38 116.2(10) . .
C31 C36 C37 70.5(18) 10_556 10_556
C36 C36 C37 170.5(6) 10_556 10_556
C31 C36 C37 152.1(13) . 10_556
C35 C36 C37 34.8(7) . 10_556
C38 C36 C37 83.3(9) . 10_556
C31 C36 C38 167(2) 10_556 10_556
C36 C36 C38 55.3(5) 10_556 10_556
C31 C36 C38 84.7(8) . 10_556
C35 C36 C38 153.7(11) . 10_556
C38 C36 C38 37.6(9) . 10_556
C37 C36 C38 120.5(10) 10_556 10_556
C35 C37 C31 36.8(10) 10_556 .
C35 C37 C36 62.3(12) 10_556 10_556
C31 C37 C36 27.9(5) . 10_556
C38 C38 C36 87.1(6) 10_556 .
C38 C38 C36 55.3(5) 10_556 10_556
C36 C38 C36 31.8(8) . 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C25 1.324(4) .
N1 C21 1.325(4) .
N2 C26 1.333(4) 3_665
N2 C26 1.342(4) .
C1 C2 1.381(4) 10_557
C1 C2 1.381(4) .
C2 O1 1.374(4) .
C2 C3 1.407(4) .
C3 C4 1.387(4) .
C3 C5 1.527(5) .
C4 C3 1.387(4) 10_557
C5 C8 1.525(4) .
C5 C6 1.534(5) .
C6 C7 1.537(6) .
C8 C9 1.387(4) .
C8 C13 1.395(4) .
C9 O2 1.376(4) .
C9 C10 1.383(5) .
C10 C11 1.392(5) .
C11 O3 1.377(4) .
C11 C12 1.385(5) .
C12 C13 1.386(5) .
C12 C14 1.524(5) .
C14 C17 1.524(5) .
C14 C15 1.526(5) .
C15 C16 1.520(5) .
C17 C18 1.382(4) .
C17 C19 1.390(4) .
C18 C17 1.382(4) 10_557
C19 O4 1.374(4) .
C19 C20 1.380(4) .
C20 C19 1.380(4) 10_557
C21 C22 1.388(5) .
C22 C23 1.380(4) .
C23 C24 1.383(4) .
C23 C26 1.479(4) .
C24 C25 1.384(5) .
C26 N2 1.333(4) 2_655
C27 C28 1.447(19) 3_655
C27 C29 1.567(15) .
C27 C30 1.592(17) .
C28 C30 1.255(19) .
C28 C29 1.299(16) 2_545
C28 C27 1.447(19) 2_545
C29 C30 1.295(15) 3_655
C29 C28 1.299(16) 3_655
C29 C29 1.421(17) 2_545
C29 C29 1.421(17) 3_655
C29 C30 1.553(16) .
C30 C29 1.295(15) 2_545
C31 C36 0.774(13) 10_556
C31 C35 0.982(15) 10_556
C31 C32 1.359(19) .
C31 C36 1.447(16) .
C31 C37 1.56(2) .
C31 C31 1.56(3) 10_556
C31 C34 1.717(17) 10_556
C31 C32 2.04(2) 10_556
C32 C33 0.810(13) 10_556
C32 C34 0.982(14) 10_556
C32 C33 1.421(15) .
C32 C32 1.47(3) 10_556
C32 C35 1.70(2) 10_556
C32 C31 2.04(2) 10_556
C33 C32 0.810(13) 10_556
C33 C33 0.93(3) 10_556
C33 C34 1.413(17) .
C34 C32 0.982(14) 10_556
C34 C35 1.438(18) .
C34 C31 1.717(17) 10_556
C35 C37 0.938(15) 10_556
C35 C31 0.982(15) 10_556
C35 C36 1.457(17) .
C35 C32 1.70(2) 10_556
C36 C31 0.774(13) 10_556
C36 C36 0.96(2) 10_556
C36 C38 1.495(16) .
C36 C37 1.633(18) 10_556
C36 C38 1.817(16) 10_556
C37 C35 0.938(15) 10_556
C37 C36 1.633(18) 10_556
C38 C38 1.11(2) 10_556
C38 C36 1.817(16) 10_556
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
O1 H1 N1 0.97(6) 1.77(6) 2.712(3) 162(5) 9_546
O2 H2 O1 0.98(6) 1.85(6) 2.769(4) 155(5) .
O3 H3 O4 0.82 2.39 3.197(5) 171.0 .
O4 H4 O2 1.11(6) 1.75(6) 2.705(4) 140(5) 3_755
O5 H5 O3 1.06(12) 2.27(13) 2.789(3) 108(8) 2_535
