#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105618.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_7105618
loop_
_publ_author_name
'Kole, Goutam Kumar'
'Koh, Lip Lin'
'Lee, So Young'
'Lee, Shim Sung'
'Vittal, Jagadese J.'
_publ_section_title
;
 A new ligand for metal-organic framework and co-crystal synthesis:
 mechanochemical route to
 rctt-1,2,3,4-tetrakis-(4'-carboxyphenyl)-cyclobutane.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3660
_journal_page_last               3662
_journal_paper_doi               10.1039/c0cc00012d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C45 H38 N2 O9'
_chemical_formula_weight         750.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.195(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4208(6)
_cell_length_b                   10.3302(6)
_cell_length_c                   34.5404(19)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.36
_cell_volume                     3708.3(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      64.965
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+4.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4752
_reflns_number_total             6533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00012d.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105618
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.518(15) 0.926(16) 0.643(4) 0.06(5) Uani 1 1 d . . .
H1 H 1.5659 0.9390 0.6248 0.083 Uiso 1 1 calc R . .
O2 O 1.54(2) 0.722(18) 0.625(6) 0.10(8) Uani 1 1 d . . .
O3 O 1.01(3) 0.401(16) 0.543(5) 0.10(8) Uani 1 1 d . . .
H3 H 1.0133 0.4019 0.5193 0.145 Uiso 1 1 calc R . .
O4 O 0.99(2) 0.614(16) 0.533(4) 0.09(8) Uani 1 1 d . . .
O5 O 1.03(4) 0.89(3) 0.939(7) 0.17(16) Uani 1 1 d . . .
O6 O 0.85(3) 0.97(3) 0.923(6) 0.12(10) Uani 1 1 d . . .
H6 H 0.8546 0.9939 0.9463 0.179 Uiso 1 1 calc R . .
O7 O 0.492(13) 0.492(15) 0.859(4) 0.05(4) Uani 1 1 d . . .
H7 H 0.4318 0.4871 0.8737 0.068 Uiso 1 1 calc R . .
O8 O 0.364(14) 0.636(15) 0.828(5) 0.06(5) Uani 1 1 d . . .
C1 C 1.082(17) 0.671(18) 0.742(5) 0.03(4) Uani 1 1 d . . .
H1A H 1.1136 0.6233 0.7656 0.033 Uiso 1 1 calc R . .
C2 C 0.969(17) 0.592(18) 0.720(5) 0.03(4) Uani 1 1 d . . .
H2 H 0.9559 0.5084 0.7330 0.034 Uiso 1 1 calc R . .
C3 C 0.871(17) 0.695(18) 0.733(5) 0.03(4) Uani 1 1 d . . .
H3A H 0.8341 0.7429 0.7096 0.034 Uiso 1 1 calc R . .
C4 C 0.985(16) 0.776(18) 0.753(5) 0.03(4) Uani 1 1 d . . .
H4 H 0.9985 0.8549 0.7378 0.032 Uiso 1 1 calc R . .
C5 C 1.49(2) 0.80(2) 0.644(6) 0.04(5) Uani 1 1 d . . .
C6 C 1.391(17) 0.77(2) 0.671(5) 0.03(5) Uani 1 1 d . . .
C7 C 1.325(18) 0.87(2) 0.689(5) 0.04(5) Uani 1 1 d . . .
H7A H 1.3464 0.9559 0.6856 0.042 Uiso 1 1 calc R . .
C8 C 1.227(18) 0.837(19) 0.713(5) 0.03(4) Uani 1 1 d . . .
H8 H 1.1833 0.9032 0.7252 0.040 Uiso 1 1 calc R . .
C9 C 1.194(16) 0.709(18) 0.719(5) 0.03(4) Uani 1 1 d . . .
C10 C 1.264(18) 0.613(19) 0.702(5) 0.03(5) Uani 1 1 d . . .
H10 H 1.2450 0.5256 0.7067 0.041 Uiso 1 1 calc R . .
C11 C 1.360(18) 0.64(2) 0.678(5) 0.04(5) Uani 1 1 d . . .
H11 H 1.4058 0.5770 0.6668 0.045 Uiso 1 1 calc R . .
C12 C 1.00(3) 0.52(2) 0.555(7) 0.07(8) Uani 1 1 d . . .
C13 C 0.99(2) 0.54(2) 0.597(6) 0.04(5) Uani 1 1 d . . .
C14 C 0.98(2) 0.659(19) 0.613(5) 0.04(5) Uani 1 1 d . . .
H14 H 0.9764 0.7303 0.5957 0.045 Uiso 1 1 calc R . .
C15 C 0.971(18) 0.677(19) 0.651(5) 0.03(4) Uani 1 1 d . . .
H15 H 0.9616 0.7616 0.6611 0.039 Uiso 1 1 calc R . .
C16 C 0.975(17) 0.573(18) 0.677(5) 0.03(4) Uani 1 1 d . . .
C17 C 0.99(2) 0.450(19) 0.662(5) 0.04(5) Uani 1 1 d . . .
H17 H 0.9933 0.3783 0.6785 0.046 Uiso 1 1 calc R . .
C18 C 1.00(2) 0.43(2) 0.623(6) 0.05(6) Uani 1 1 d . . .
H18 H 1.0056 0.3467 0.6130 0.057 Uiso 1 1 calc R . .
C19 C 0.95(4) 0.92(3) 0.914(9) 0.08(9) Uani 1 1 d . . .
C20 C 0.96(2) 0.88(2) 0.873(6) 0.05(6) Uani 1 1 d . . .
C21 C 1.06(3) 0.81(3) 0.862(7) 0.07(8) Uani 1 1 d . . .
H21 H 1.1274 0.7909 0.8807 0.078 Uiso 1 1 calc R . .
C22 C 1.07(2) 0.78(2) 0.823(6) 0.05(6) Uani 1 1 d . . .
H22 H 1.1457 0.7330 0.8165 0.055 Uiso 1 1 calc R . .
C23 C 0.979(17) 0.813(17) 0.795(5) 0.03(4) Uani 1 1 d . . .
C24 C 0.876(18) 0.886(19) 0.806(6) 0.04(5) Uani 1 1 d . . .
H24 H 0.8122 0.9122 0.7875 0.044 Uiso 1 1 calc R . .
C25 C 0.87(2) 0.92(2) 0.844(6) 0.04(5) Uani 1 1 d . . .
H25 H 0.7941 0.9700 0.8509 0.053 Uiso 1 1 calc R . .
C26 C 0.464(18) 0.577(19) 0.832(6) 0.04(5) Uani 1 1 d . . .
C27 C 0.568(17) 0.594(18) 0.805(5) 0.03(4) Uani 1 1 d . . .
C28 C 0.689(17) 0.541(18) 0.812(5) 0.03(4) Uani 1 1 d . . .
H28 H 0.7055 0.4850 0.8333 0.034 Uiso 1 1 calc R . .
C29 C 0.787(17) 0.571(18) 0.789(5) 0.03(4) Uani 1 1 d . . .
H29 H 0.8694 0.5353 0.7942 0.035 Uiso 1 1 calc R . .
C30 C 0.765(17) 0.652(17) 0.757(5) 0.03(4) Uani 1 1 d . . .
C31 C 0.642(17) 0.699(18) 0.749(5) 0.03(4) Uani 1 1 d . . .
H31 H 0.6241 0.7517 0.7265 0.036 Uiso 1 1 calc R . .
C32 C 0.544(17) 0.672(19) 0.772(5) 0.03(4) Uani 1 1 d . . .
H32 H 0.4610 0.7055 0.7662 0.039 Uiso 1 1 calc R . .
C1S C 0.83(12) 0.90(5) 1.02(3) 0.2(5) Uani 0.7(8) 1 d PDU A 3
H1SA H 0.9159 0.8602 1.0143 0.304 Uiso 0.7(8) 1 calc PR A 3
H1SB H 0.7666 0.8404 1.0040 0.304 Uiso 0.7(8) 1 calc PR A 3
H1SC H 0.8156 0.9082 1.0435 0.304 Uiso 0.7(8) 1 calc PR A 3
O1S O 0.82(6) 1.02(5) 0.997(11) 0.1(2) Uani 0.7(8) 1 d PDU A 3
H1S H 0.8517 1.0797 1.0126 0.190 Uiso 0.7(8) 1 calc PRD A 3
C2S C 0.75(10) 0.99(14) 1.01(5) 0.1(6) Uiso 0.3(8) 1 d PD A 4
H2SA H 0.7485 0.9939 1.0419 0.211 Uiso 0.3(8) 1 calc PR A 4
H2SB H 0.6930 0.9233 1.0036 0.211 Uiso 0.3(8) 1 calc PR A 4
H2SC H 0.7232 1.0736 1.0029 0.211 Uiso 0.3(8) 1 calc PR A 4
O2S O 0.88(11) 0.96(14) 1.00(5) 0.2(7) Uiso 0.3(8) 1 d PD A 4
H2S H 0.9296 1.0222 1.0120 0.274 Uiso 0.3(8) 1 calc PRD A 4
N1 N 1.688(16) 0.976(18) 0.591(5) 0.04(4) Uani 1 1 d . . .
C33 C 1.73(2) 1.09(2) 0.584(6) 0.05(5) Uani 1 1 d . . .
H33 H 1.6969 1.1640 0.5974 0.054 Uiso 1 1 calc R . .
C34 C 1.82(2) 1.12(2) 0.557(6) 0.04(5) Uani 1 1 d . . .
H34 H 1.8452 1.2046 0.5531 0.051 Uiso 1 1 calc R . .
C35 C 1.871(18) 1.02(2) 0.537(5) 0.03(5) Uani 1 1 d . . .
C36 C 1.826(19) 0.90(2) 0.545(6) 0.04(5) Uani 1 1 d . . .
H36 H 1.8564 0.8230 0.5315 0.047 Uiso 1 1 calc R . .
C37 C 1.74(2) 0.88(2) 0.572(6) 0.04(5) Uani 1 1 d . . .
H37 H 1.7072 0.7946 0.5766 0.052 Uiso 1 1 calc R . .
C38 C 1.967(18) 1.04(2) 0.509(5) 0.04(5) Uani 1 1 d . . .
H38 H 1.9841 1.1307 0.5041 0.043 Uiso 1 1 calc R . .
N2 N 0.31(3) 0.45(4) 0.908(10) 0.03(10) Uiso 0.50 1 d PD B 1
C39 C 0.26(4) 0.35(5) 0.923(13) 0.04(12) Uiso 0.50 1 d PD B 1
H39 H 0.2931 0.2657 0.9147 0.053 Uiso 0.50 1 calc PR B 1
C40 C 0.17(4) 0.35(5) 0.949(12) 0.04(11) Uiso 0.50 1 d PD B 1
H40 H 0.1388 0.2710 0.9589 0.052 Uiso 0.50 1 calc PR B 1
C41 C 0.12(4) 0.47(4) 0.962(12) 0.03(9) Uiso 0.50 1 d PD B 1
C42 C 0.17(4) 0.58(5) 0.947(12) 0.04(11) Uiso 0.50 1 d PD B 1
H42 H 0.1439 0.6604 0.9547 0.052 Uiso 0.50 1 calc PR B 1
C43 C 0.26(4) 0.57(5) 0.919(12) 0.04(11) Uiso 0.50 1 d PD B 1
H43 H 0.2949 0.6432 0.9085 0.047 Uiso 0.50 1 calc PR B 1
C44 C 0.03(5) 0.46(6) 0.991(15) 0.06(13) Uiso 0.50 1 d PD . 1
H44 H 0.0009 0.3760 0.9963 0.071 Uiso 0.50 1 calc PR . 1
N2X N 0.31(4) 0.50(4) 0.910(11) 0.04(11) Uiso 0.50 1 d PD C 2
C39X C 0.24(4) 0.40(5) 0.920(14) 0.05(13) Uiso 0.50 1 d PD C 2
H39X H 0.2563 0.3176 0.9089 0.057 Uiso 0.50 1 calc PR C 2
C40X C 0.15(4) 0.41(5) 0.946(13) 0.05(12) Uiso 0.50 1 d PD C 2
H40X H 0.0980 0.3417 0.9531 0.060 Uiso 0.50 1 calc PR C 2
C41X C 0.13(4) 0.53(4) 0.962(12) 0.04(10) Uiso 0.50 1 d PD C 2
C42X C 0.20(4) 0.64(5) 0.951(13) 0.05(13) Uiso 0.50 1 d PD C 2
H42X H 0.1870 0.7188 0.9609 0.063 Uiso 0.50 1 calc PR C 2
C43X C 0.29(5) 0.62(5) 0.925(14) 0.05(13) Uiso 0.50 1 d PD C 2
H43X H 0.3432 0.6856 0.9185 0.061 Uiso 0.50 1 calc PR C 2
C44X C 0.03(4) 0.55(5) 0.990(12) 0.04(9) Uiso 0.50 1 d PD . 2
H44X H 0.0054 0.6350 0.9948 0.045 Uiso 0.50 1 calc PR . 2
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'
O O 0.0106 0.0060 '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'
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
C9 C1 C4 120(10) . . ?
C9 C1 C2 117(10) . . ?
C4 C1 C2 90(10) . . ?
C16 C2 C3 116(10) . . ?
C16 C2 C1 118(10) . . ?
C3 C2 C1 89(10) . . ?
C30 C3 C2 118(10) . . ?
C30 C3 C4 118(10) . . ?
C2 C3 C4 90(10) . . ?
C23 C4 C1 120(10) . . ?
C23 C4 C3 119(10) . . ?
C1 C4 C3 90(10) . . ?
O2 C5 O1 123(10) . . ?
O2 C5 C6 123(10) . . ?
O1 C5 C6 114(10) . . ?
C11 C6 C7 119(10) . . ?
C11 C6 C5 120(10) . . ?
C7 C6 C5 121(10) . . ?
C6 C7 C8 120(10) . . ?
C9 C8 C7 121(10) . . ?
C8 C9 C10 118(10) . . ?
C8 C9 C1 123(10) . . ?
C10 C9 C1 119(10) . . ?
C11 C10 C9 121(10) . . ?
C10 C11 C6 121(10) . . ?
O4 C12 O3 123(10) . . ?
O4 C12 C13 121(10) . . ?
O3 C12 C13 116(10) . . ?
C18 C13 C14 119(10) . . ?
C18 C13 C12 122(10) . . ?
C14 C13 C12 119(10) . . ?
C15 C14 C13 121(10) . . ?
C14 C15 C16 121(10) . . ?
C17 C16 C15 118(10) . . ?
C17 C16 C2 121(10) . . ?
C15 C16 C2 121(10) . . ?
C18 C17 C16 121(10) . . ?
C17 C18 C13 120(10) . . ?
O5 C19 O6 120(10) . . ?
O5 C19 C20 122(10) . . ?
O6 C19 C20 118(10) . . ?
C25 C20 C21 118(10) . . ?
C25 C20 C19 122(10) . . ?
C21 C20 C19 120(10) . . ?
C20 C21 C22 121(10) . . ?
C23 C22 C21 120(10) . . ?
C22 C23 C24 117(10) . . ?
C22 C23 C4 123(10) . . ?
C24 C23 C4 120(10) . . ?
C25 C24 C23 122(10) . . ?
C24 C25 C20 120(10) . . ?
O8 C26 O7 124(10) . . ?
O8 C26 C27 123(10) . . ?
O7 C26 C27 114(10) . . ?
C28 C27 C32 119(10) . . ?
C28 C27 C26 122(10) . . ?
C32 C27 C26 119(10) . . ?
C29 C28 C27 121(10) . . ?
C28 C29 C30 121(10) . . ?
C29 C30 C31 118(10) . . ?
C29 C30 C3 122(10) . . ?
C31 C30 C3 119(10) . . ?
C32 C31 C30 121(10) . . ?
C31 C32 C27 120(10) . . ?
C33 N1 C37 117(10) . . ?
N1 C33 C34 123(10) . . ?
C33 C34 C35 120(10) . . ?
C36 C35 C34 116(10) . . ?
C36 C35 C38 123(10) . . ?
C34 C35 C38 121(10) . . ?
C37 C36 C35 120(10) . . ?
N1 C37 C36 123(10) . . ?
C38 C38 C35 127(10) 3_976 . ?
C39 N2 C43 118(10) . . ?
N2 C39 C40 122(10) . . ?
C39 C40 C41 121(10) . . ?
C42 C41 C40 118(10) . . ?
C42 C41 C44 125(10) . . ?
C40 C41 C44 117(10) . . ?
C41 C42 C43 118(10) . . ?
N2 C43 C42 123(10) . . ?
C44 C44 C41 135(10) 3_567 . ?
C43X N2X C39X 119(10) . . ?
N2X C39X C40X 121(10) . . ?
C41X C40X C39X 119(10) . . ?
C40X C41X C42X 119(10) . . ?
C40X C41X C44X 120(10) . . ?
C42X C41X C44X 121(10) . . ?
C43X C42X C41X 119(10) . . ?
N2X C43X C42X 123(10) . . ?
C44X C44X C41X 127(10) 3_567 . ?
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
O1 C5 1.3(3) . ?
O2 C5 1.2(3) . ?
O3 C12 1.3(3) . ?
O4 C12 1.2(3) . ?
O5 C19 1.2(4) . ?
O6 C19 1.3(4) . ?
O7 C26 1.3(2) . ?
O8 C26 1.2(2) . ?
C1 C9 1.5(2) . ?
C1 C4 1.5(2) . ?
C1 C2 1.6(3) . ?
C2 C16 1.5(2) . ?
C2 C3 1.6(2) . ?
C3 C30 1.5(2) . ?
C3 C4 1.6(3) . ?
C4 C23 1.5(2) . ?
C5 C6 1.5(3) . ?
C6 C11 1.4(3) . ?
C6 C7 1.4(3) . ?
C7 C8 1.4(3) . ?
C8 C9 1.4(3) . ?
C9 C10 1.4(3) . ?
C10 C11 1.4(3) . ?
C12 C13 1.5(3) . ?
C13 C18 1.4(3) . ?
C13 C14 1.4(3) . ?
C14 C15 1.4(2) . ?
C15 C16 1.4(3) . ?
C16 C17 1.4(3) . ?
C17 C18 1.4(3) . ?
C19 C20 1.5(3) . ?
C20 C25 1.4(3) . ?
C20 C21 1.4(3) . ?
C21 C22 1.4(3) . ?
C22 C23 1.4(3) . ?
C23 C24 1.4(3) . ?
C24 C25 1.4(3) . ?
C26 C27 1.5(2) . ?
C27 C28 1.4(3) . ?
C27 C32 1.4(3) . ?
C28 C29 1.4(2) . ?
C29 C30 1.4(3) . ?
C30 C31 1.4(3) . ?
C31 C32 1.4(2) . ?
C1S O1S 1.5(4) . ?
C2S O2S 1.5(6) . ?
N1 C33 1.3(3) . ?
N1 C37 1.3(3) . ?
C33 C34 1.4(3) . ?
C34 C35 1.4(3) . ?
C35 C36 1.4(3) . ?
C35 C38 1.5(3) . ?
C36 C37 1.4(3) . ?
C38 C38 1.3(4) 3_976 ?
N2 C39 1.3(5) . ?
N2 C43 1.3(5) . ?
C39 C40 1.4(4) . ?
C40 C41 1.4(5) . ?
C41 C42 1.4(5) . ?
C41 C44 1.5(6) . ?
C42 C43 1.4(4) . ?
C44 C44 1.2(10) 3_567 ?
N2X C43X 1.3(5) . ?
N2X C39X 1.3(5) . ?
C39X C40X 1.4(5) . ?
C40X C41X 1.4(5) . ?
C41X C42X 1.4(5) . ?
C41X C44X 1.5(5) . ?
C42X C43X 1.4(5) . ?
C44X C44X 1.4(9) 3_567 ?
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 0.83 1.82 2.6(2) 171.5 .
O6 H6 O1S 0.83 1.83 2.6(4) 164.2 .
O6 H6 O2S 0.83 2.01 2.8(16) 157.0 .
O7 H7 N2X 0.83 1.82 2.6(4) 169.8 .
O7 H7 N2 0.83 1.84 2.7(4) 171.3 .
O1S H1S O5 0.83 2.03 2.7(5) 143.8 3_777
O2S H2S O5 0.83 1.96 2.6(14) 136.6 3_777
O2S H2S O2S 0.83 2.09 3(2) 122.1 3_777
