#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205583.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_7205583
loop_
_publ_author_name
'Kole, Goutam Kumar'
'Tan, Geok Kheng'
'Vittal, Jagadese J.'
_publ_section_title
;
 Crystal engineering studies on the salts of
 trans-4,4′-stilbenedicarboxylic acid in the context of solid
 state [2 + 2] cycloaddition reaction
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3138
_journal_paper_doi               10.1039/c0ce00224k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C42 H57 N3 O6'
_chemical_formula_weight         699.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.722(2)
_cell_angle_beta                 111.880(2)
_cell_angle_gamma                95.796(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1042(10)
_cell_length_b                   12.6256(10)
_cell_length_c                   15.2007(11)
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.70
_cell_volume                     1942.3(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13954
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0793
_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)+(0.1086P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                5245
_reflns_number_total             8874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00224k.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.06462(16) -0.35342(16) 0.63056(15) 0.0407(5) Uani 1 1 d . . .
O2 O 1.13287(17) -0.27793(16) 0.54232(15) 0.0432(5) Uani 1 1 d . . .
O3 O 0.35486(18) 0.41238(16) 0.65327(14) 0.0431(5) Uani 1 1 d . . .
O4 O 0.36311(17) 0.44301(17) 0.52033(15) 0.0445(5) Uani 1 1 d . . .
O5 O 0.3690(2) 0.62341(19) 0.07154(16) 0.0541(6) Uani 1 1 d . . .
O6 O 0.33839(19) 0.61039(17) -0.08564(15) 0.0468(5) Uani 1 1 d . . .
N1 N 0.15915(19) 0.51017(19) 0.42251(16) 0.0346(5) Uani 1 1 d . . .
H1A H 0.0893 0.4536 0.3965 0.052 Uiso 1 1 calc R . .
H1B H 0.1560 0.5772 0.4682 0.052 Uiso 1 1 calc R . .
H1C H 0.2246 0.4876 0.4555 0.052 Uiso 1 1 calc R . .
N2 N 0.30016(18) 0.62183(18) 0.72505(16) 0.0325(5) Uani 1 1 d . . .
H2A H 0.3083 0.6246 0.7872 0.049 Uiso 1 1 calc R . .
H2B H 0.3116 0.5538 0.6884 0.049 Uiso 1 1 calc R . .
H2C H 0.2239 0.6263 0.6890 0.049 Uiso 1 1 calc R . .
N3 N 0.6003(2) 0.59639(19) 0.15729(17) 0.0387(5) Uani 1 1 d . A .
H3A H 0.6115 0.5273 0.1225 0.058 Uiso 1 1 calc R . .
H3B H 0.5255 0.6016 0.1190 0.058 Uiso 1 1 calc R . .
H3C H 0.6051 0.6010 0.2191 0.058 Uiso 1 1 calc R . .
C1 C 1.0642(2) -0.2859(2) 0.58507(19) 0.0342(6) Uani 1 1 d . . .
C2 C 0.9756(2) -0.2104(2) 0.58449(18) 0.0310(5) Uani 1 1 d . . .
C3 C 0.9537(2) -0.1496(2) 0.5220(2) 0.0355(6) Uani 1 1 d . . .
H3 H 0.9938 -0.1570 0.4786 0.043 Uiso 1 1 calc R . .
C4 C 0.8741(2) -0.0787(2) 0.5226(2) 0.0368(6) Uani 1 1 d . . .
H4 H 0.8613 -0.0381 0.4799 0.044 Uiso 1 1 calc R . .
C5 C 0.8124(2) -0.0664(2) 0.58540(19) 0.0319(6) Uani 1 1 d . . .
C6 C 0.8323(2) -0.1300(2) 0.6463(2) 0.0358(6) Uani 1 1 d . . .
H6 H 0.7905 -0.1247 0.6883 0.043 Uiso 1 1 calc R . .
C7 C 0.9126(2) -0.2007(2) 0.64554(19) 0.0336(6) Uani 1 1 d . . .
H7 H 0.9246 -0.2426 0.6870 0.040 Uiso 1 1 calc R . .
C8 C 0.7276(2) 0.0085(2) 0.5899(2) 0.0365(6) Uani 1 1 d . . .
H8 H 0.6869 0.0063 0.6315 0.044 Uiso 1 1 calc R . .
C9 C 0.7018(2) 0.0789(2) 0.5422(2) 0.0373(6) Uani 1 1 d . . .
H9 H 0.7407 0.0808 0.4994 0.045 Uiso 1 1 calc R . .
C10 C 0.6177(2) 0.1543(2) 0.55046(19) 0.0324(6) Uani 1 1 d . . .
C11 C 0.5855(2) 0.2117(2) 0.4853(2) 0.0393(6) Uani 1 1 d . . .
H11 H 0.6149 0.1989 0.4343 0.047 Uiso 1 1 calc R . .
C12 C 0.5109(2) 0.2876(2) 0.4940(2) 0.0373(6) Uani 1 1 d . . .
H12 H 0.4904 0.3251 0.4489 0.045 Uiso 1 1 calc R . .
C13 C 0.4666(2) 0.3083(2) 0.56838(18) 0.0305(5) Uani 1 1 d . . .
C14 C 0.4986(3) 0.2512(2) 0.6337(2) 0.0390(6) Uani 1 1 d . . .
H14 H 0.4699 0.2647 0.6852 0.047 Uiso 1 1 calc R . .
C15 C 0.5715(3) 0.1750(2) 0.6240(2) 0.0395(6) Uani 1 1 d . . .
H15 H 0.5904 0.1363 0.6683 0.047 Uiso 1 1 calc R . .
C16 C 0.3887(2) 0.3945(2) 0.5808(2) 0.0330(6) Uani 1 1 d . . .
C17 C 0.3205(2) 0.6468(2) -0.0049(2) 0.0375(6) Uani 1 1 d . . .
C19 C 0.1783(2) 0.7576(2) -0.08073(19) 0.0346(6) Uani 1 1 d . . .
H19 H 0.1894 0.7259 -0.1419 0.042 Uiso 1 1 calc R . .
C21 C 0.0872(2) 0.8831(2) 0.0168(2) 0.0348(6) Uani 1 1 d . . .
C22 C 0.1400(2) 0.8471(2) 0.0962(2) 0.0379(6) Uani 1 1 d . . .
H22 H 0.1255 0.8754 0.1559 0.046 Uiso 1 1 calc R . .
C23 C 0.2136(2) 0.7703(2) 0.0884(2) 0.0363(6) Uani 1 1 d . . .
H23 H 0.2495 0.7483 0.1434 0.044 Uiso 1 1 calc R . .
C24 C 0.0187(3) 0.9720(2) 0.0300(2) 0.0406(6) Uani 1 1 d . . .
H24 H -0.0009 0.9913 0.0871 0.049 Uiso 1 1 calc R . .
C18 C 0.2349(2) 0.7254(2) 0.00034(19) 0.0311(5) Uani 1 1 d . . .
C20 C 0.1063(2) 0.8351(2) -0.0731(2) 0.0361(6) Uani 1 1 d . . .
H20 H 0.0697 0.8561 -0.1287 0.043 Uiso 1 1 calc R . .
C25 C 0.1717(2) 0.5302(2) 0.3353(2) 0.0361(6) Uani 1 1 d . . .
H25 H 0.2404 0.6016 0.3668 0.043 Uiso 1 1 calc R . .
C30 C 0.2042(3) 0.4294(3) 0.2693(2) 0.0484(7) Uani 1 1 d . . .
H30A H 0.1379 0.3570 0.2371 0.058 Uiso 1 1 calc R . .
H30B H 0.2804 0.4176 0.3134 0.058 Uiso 1 1 calc R . .
C29 C 0.2220(3) 0.4560(3) 0.1837(2) 0.0550(8) Uani 1 1 d . . .
H29A H 0.2927 0.5247 0.2162 0.066 Uiso 1 1 calc R . .
H29B H 0.2400 0.3890 0.1393 0.066 Uiso 1 1 calc R . .
C28 C 0.1078(3) 0.4799(3) 0.1167(2) 0.0575(9) Uani 1 1 d . . .
H28A H 0.0394 0.4081 0.0772 0.069 Uiso 1 1 calc R . .
H28B H 0.1239 0.5026 0.0663 0.069 Uiso 1 1 calc R . .
C27 C 0.0712(4) 0.5772(3) 0.1834(3) 0.0669(10) Uani 1 1 d . . .
H27A H -0.0066 0.5861 0.1387 0.080 Uiso 1 1 calc R . .
H27B H 0.1347 0.6513 0.2148 0.080 Uiso 1 1 calc R . .
C26 C 0.0553(3) 0.5532(3) 0.2704(2) 0.0520(8) Uani 1 1 d . . .
H26A H 0.0388 0.6211 0.3150 0.062 Uiso 1 1 calc R . .
H26B H -0.0151 0.4848 0.2397 0.062 Uiso 1 1 calc R . .
C31 C 0.3943(2) 0.7227(2) 0.7426(2) 0.0356(6) Uani 1 1 d . . .
H31 H 0.3808 0.7207 0.6736 0.043 Uiso 1 1 calc R . .
C32 C 0.5235(3) 0.7112(3) 0.7947(2) 0.0495(7) Uani 1 1 d . . .
H32A H 0.5330 0.6389 0.7491 0.059 Uiso 1 1 calc R . .
H32B H 0.5364 0.7063 0.8606 0.059 Uiso 1 1 calc R . .
C33 C 0.6193(3) 0.8168(3) 0.8164(3) 0.0675(10) Uani 1 1 d . . .
H33A H 0.7022 0.8103 0.8536 0.081 Uiso 1 1 calc R . .
H33B H 0.6116 0.8163 0.7498 0.081 Uiso 1 1 calc R . .
C34 C 0.6040(3) 0.9323(3) 0.8815(3) 0.0670(10) Uani 1 1 d . . .
H34A H 0.6643 0.9979 0.8905 0.080 Uiso 1 1 calc R . .
H34B H 0.6199 0.9366 0.9509 0.080 Uiso 1 1 calc R . .
C35 C 0.4737(3) 0.9425(3) 0.8280(3) 0.0648(9) Uani 1 1 d . . .
H35A H 0.4638 1.0151 0.8729 0.078 Uiso 1 1 calc R . .
H35B H 0.4611 0.9467 0.7620 0.078 Uiso 1 1 calc R . .
C36 C 0.3773(3) 0.8378(2) 0.8064(2) 0.0491(7) Uani 1 1 d . . .
H36A H 0.3840 0.8387 0.8730 0.059 Uiso 1 1 calc R . .
H36B H 0.2946 0.8440 0.7683 0.059 Uiso 1 1 calc R . .
C37 C 0.6975(3) 0.6942(3) 0.1757(2) 0.0595(9) Uani 1 1 d D . .
H37A H 0.7766 0.6847 0.2196 0.071 Uiso 0.658(4) 1 calc PR A 1
H37B H 0.6871 0.7638 0.2254 0.071 Uiso 0.342(4) 1 calc PR A 2
C38 C 0.7064(6) 0.6844(6) 0.0757(4) 0.0606(19) Uani 0.658(4) 1 d PD A 1
H38A H 0.6287 0.6890 0.0270 0.073 Uiso 0.658(4) 1 calc PR A 1
H38B H 0.7199 0.6082 0.0420 0.073 Uiso 0.658(4) 1 calc PR A 1
C39 C 0.8144(9) 0.7846(4) 0.1011(8) 0.086(3) Uani 0.658(4) 1 d PD A 1
H39A H 0.8929 0.7755 0.1446 0.103 Uiso 0.658(4) 1 calc PR A 1
H39B H 0.8166 0.7794 0.0359 0.103 Uiso 0.658(4) 1 calc PR A 1
C40 C 0.7993(7) 0.9051(4) 0.1589(4) 0.0723(19) Uani 0.658(4) 1 d PD A 1
H40A H 0.8676 0.9675 0.1734 0.087 Uiso 0.658(4) 1 calc PR A 1
H40B H 0.7217 0.9153 0.1151 0.087 Uiso 0.658(4) 1 calc PR A 1
C41 C 0.7987(5) 0.9133(4) 0.2611(4) 0.0664(16) Uani 0.658(4) 1 d PD A 1
H41A H 0.7885 0.9900 0.2982 0.080 Uiso 0.658(4) 1 calc PR A 1
H41B H 0.8778 0.9064 0.3058 0.080 Uiso 0.658(4) 1 calc PR A 1
C42 C 0.6925(4) 0.8147(3) 0.2387(4) 0.0517(13) Uani 0.658(4) 1 d PD A 1
H42A H 0.6961 0.8186 0.3053 0.062 Uiso 0.658(4) 1 calc PR A 1
H42B H 0.6134 0.8274 0.2005 0.062 Uiso 0.658(4) 1 calc PR A 1
C38X C 0.6532(13) 0.7131(13) 0.0750(7) 0.096(6) Uani 0.342(4) 1 d PD A 2
H38C H 0.5692 0.7228 0.0537 0.115 Uiso 0.342(4) 1 calc PR A 2
H38D H 0.6555 0.6476 0.0174 0.115 Uiso 0.342(4) 1 calc PR A 2
C39X C 0.7491(8) 0.8283(17) 0.1091(16) 0.111(7) Uani 0.342(4) 1 d PD A 2
H39C H 0.7373 0.8416 0.0469 0.133 Uiso 0.342(4) 1 calc PR A 2
H39D H 0.7323 0.8939 0.1560 0.133 Uiso 0.342(4) 1 calc PR A 2
C40X C 0.8856(8) 0.8297(17) 0.1649(11) 0.118(8) Uani 0.342(4) 1 d PD A 2
H40C H 0.9057 0.7673 0.1180 0.141 Uiso 0.342(4) 1 calc PR A 2
H40D H 0.9400 0.9053 0.1845 0.141 Uiso 0.342(4) 1 calc PR A 2
C41X C 0.9046(10) 0.8105(9) 0.2633(8) 0.085(4) Uani 0.342(4) 1 d PD A 2
H41C H 0.8841 0.8734 0.3095 0.102 Uiso 0.342(4) 1 calc PR A 2
H41D H 0.9919 0.8151 0.3011 0.102 Uiso 0.342(4) 1 calc PR A 2
C42X C 0.8248(5) 0.6911(8) 0.2374(8) 0.065(3) Uani 0.342(4) 1 d PD A 2
H42C H 0.8477 0.6260 0.1959 0.078 Uiso 0.342(4) 1 calc PR A 2
H42D H 0.8325 0.6835 0.3013 0.078 Uiso 0.342(4) 1 calc PR A 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'
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
_geom_angle_publ_flag
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 117.3(2) . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 C1 120.8(2) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 121.2(2) . . ?
C3 C4 C5 121.0(2) . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C8 123.4(2) . . ?
C6 C5 C8 118.8(2) . . ?
C7 C6 C5 120.9(2) . . ?
C6 C7 C2 121.0(2) . . ?
C9 C8 C5 127.5(2) . . ?
C8 C9 C10 125.7(2) . . ?
C15 C10 C11 117.4(2) . . ?
C15 C10 C9 122.7(2) . . ?
C11 C10 C9 119.9(2) . . ?
C12 C11 C10 121.5(2) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 C16 120.7(2) . . ?
C14 C13 C16 121.0(2) . . ?
C15 C14 C13 121.1(2) . . ?
C14 C15 C10 121.3(2) . . ?
O4 C16 O3 124.5(2) . . ?
O4 C16 C13 118.2(2) . . ?
O3 C16 C13 117.3(2) . . ?
O5 C17 O6 124.8(2) . . ?
O5 C17 C18 117.4(2) . . ?
O6 C17 C18 117.8(2) . . ?
C20 C19 C18 121.3(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C24 120.3(2) . . ?
C20 C21 C24 121.7(2) . . ?
C23 C22 C21 121.0(2) . . ?
C22 C23 C18 120.8(2) . . ?
C24 C24 C21 126.7(3) 2_575 . ?
C23 C18 C19 118.2(2) . . ?
C23 C18 C17 120.4(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C20 C21 120.6(2) . . ?
N1 C25 C30 111.4(2) . . ?
N1 C25 C26 110.3(2) . . ?
C30 C25 C26 111.8(2) . . ?
C25 C30 C29 109.7(2) . . ?
C28 C29 C30 111.2(3) . . ?
C29 C28 C27 111.0(3) . . ?
C28 C27 C26 112.6(3) . . ?
C25 C26 C27 109.7(3) . . ?
N2 C31 C32 110.4(2) . . ?
N2 C31 C36 109.8(2) . . ?
C32 C31 C36 111.9(2) . . ?
C31 C32 C33 110.2(2) . . ?
C34 C33 C32 112.1(3) . . ?
C33 C34 C35 110.5(3) . . ?
C36 C35 C34 111.0(3) . . ?
C31 C36 C35 111.2(3) . . ?
N3 C37 C42X 113.0(4) . . ?
N3 C37 C42 114.4(3) . . ?
C42X C37 C42 103.2(5) . . ?
N3 C37 C38 112.9(3) . . ?
C42X C37 C38 99.6(5) . . ?
C42 C37 C38 112.5(3) . . ?
N3 C37 C38X 106.4(5) . . ?
C42X C37 C38X 126.0(7) . . ?
C42 C37 C38X 92.1(7) . . ?
C38 C37 C38X 29.1(6) . . ?
C37 C38 C39 110.4(4) . . ?
C40 C39 C38 110.8(6) . . ?
C41 C40 C39 109.1(5) . . ?
C40 C41 C42 110.1(4) . . ?
C37 C42 C41 112.8(3) . . ?
C37 C38X C39X 101.9(7) . . ?
C40X C39X C38X 115.0(12) . . ?
C41X C40X C39X 108.6(10) . . ?
C40X C41X C42X 112.5(9) . . ?
C37 C42X C41X 102.9(6) . . ?
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 C1 1.273(3) . ?
O2 C1 1.247(3) . ?
O3 C16 1.270(3) . ?
O4 C16 1.241(3) . ?
O5 C17 1.246(3) . ?
O6 C17 1.258(3) . ?
N1 C25 1.491(3) . ?
N2 C31 1.494(3) . ?
N3 C37 1.484(4) . ?
C1 C2 1.504(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.400(3) . ?
C5 C8 1.468(3) . ?
C6 C7 1.385(3) . ?
C8 C9 1.325(3) . ?
C9 C10 1.471(3) . ?
C10 C15 1.385(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.390(3) . ?
C13 C16 1.517(3) . ?
C14 C15 1.376(3) . ?
C17 C18 1.509(3) . ?
C19 C20 1.377(3) . ?
C19 C18 1.391(3) . ?
C21 C22 1.394(3) . ?
C21 C20 1.402(3) . ?
C21 C24 1.463(3) . ?
C22 C23 1.385(3) . ?
C23 C18 1.390(3) . ?
C24 C24 1.324(5) 2_575 ?
C25 C30 1.508(4) . ?
C25 C26 1.514(4) . ?
C30 C29 1.536(4) . ?
C29 C28 1.514(4) . ?
C28 C27 1.515(5) . ?
C27 C26 1.528(4) . ?
C31 C32 1.515(4) . ?
C31 C36 1.520(4) . ?
C32 C33 1.524(4) . ?
C33 C34 1.519(5) . ?
C34 C35 1.525(5) . ?
C35 C36 1.520(4) . ?
C37 C42X 1.489(5) . ?
C37 C42 1.505(4) . ?
C37 C38 1.527(4) . ?
C37 C38X 1.537(5) . ?
C38 C39 1.550(4) . ?
C39 C40 1.534(5) . ?
C40 C41 1.523(4) . ?
C41 C42 1.540(4) . ?
C38X C39X 1.552(5) . ?
C39X C40X 1.545(5) . ?
C40X C41X 1.536(5) . ?
C41X C42X 1.537(5) . ?
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
N1 H1A O1 0.90 1.96 2.840(3) 166.8 2_656
N1 H1B O2 0.90 1.89 2.781(3) 169.6 1_465
N1 H1C O4 0.90 1.86 2.757(3) 177.4 .
N2 H2A O6 0.90 1.91 2.798(3) 170.6 1_556
N2 H2B O3 0.90 1.86 2.733(3) 162.1 .
N2 H2C O1 0.90 1.89 2.781(3) 172.6 1_465
N3 H3A O6 0.90 1.87 2.745(3) 165.0 2_665
N3 H3B O5 0.90 1.85 2.729(3) 165.8 .
N3 H3C O3 0.90 1.89 2.770(3) 165.1 2_666
