#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:43:33 +0100 (dom 17 de nov de 2019) $
#$Revision: 228918 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/15/7231590.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_7231590
loop_
_publ_author_name
'Zheng, Qixuan'
'Rood, Samantha L.'
'Unruh, Daniel K.'
'Hutchins, Kristin M.'
_publ_section_title
;
 Co-crystallization of anti-inflammatory pharmaceutical contaminants and
 rare carboxylic acid--pyridine supramolecular synthon breakdown
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6377
_journal_paper_doi               10.1039/C8CE01492B
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C40 H40 N2 O6'
_chemical_formula_weight         644.74
_chemical_name_systematic
'co-crystal of naproxen and 1,2-Bis(4-pyridyl)ethane'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-03-14T15:11:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.646(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.014(16)
_cell_length_b                   5.787(3)
_cell_length_c                   15.566(7)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.60
_cell_volume                     3417(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0359
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         1.073
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       blade
_exptl_crystal_F_000             1368
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     557
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4854
_reflns_number_total             6219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01492b2.cif
_cod_data_source_block           naproxenBPEth
_cod_depositor_comments
'Adding full bibliography for 7231588--7231594.cif.'
_cod_original_cell_volume        3418(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7231590
_shelx_estimated_absorpt_t_min   0.96
_shelx_estimated_absorpt_t_max   0.996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.39682(6) 0.3261(4) 0.87914(14) 0.0401(6) Uani 1 d . .
H1 H 0.4097 0.3052 0.838 0.06 Uiso 1 calc . .
O2 O 0.42249(6) 0.6733(4) 0.88196(17) 0.0556(7) Uani 1 d . .
O3 O 0.17481(5) 0.7623(4) 0.83138(13) 0.0369(5) Uani 1 d . .
O4 O 0.60145(6) 0.4319(4) 0.61669(14) 0.0419(6) Uani 1 d . .
H4A H 0.5878 0.4119 0.6564 0.063 Uiso 1 calc . .
O5 O 0.56801(6) 0.7438(5) 0.59258(17) 0.0620(8) Uani 1 d . .
O6 O 0.82198(5) 0.7371(4) 0.66741(12) 0.0343(5) Uani 1 d . .
N1 N 0.43516(6) 0.2489(5) 0.74503(16) 0.0367(6) Uani 1 d . .
C1 C 0.40141(8) 0.5386(6) 0.9093(2) 0.0348(7) Uani 1 d . .
C2 C 0.37663(7) 0.5947(6) 0.97889(19) 0.0339(8) Uani 1 d . .
H2 H 0.374 0.4525 1.0145 0.041 Uiso 1 calc . .
C3 C 0.34060(7) 0.6559(5) 0.93740(18) 0.0266(7) Uani 1 d . .
C4 C 0.33518(8) 0.8628(5) 0.88945(19) 0.0306(7) Uani 1 d . .
H4 H 0.3546 0.9621 0.8817 0.037 Uiso 1 calc . .
C5 C 0.30246(7) 0.9227(5) 0.85412(18) 0.0280(7) Uani 1 d . .
H5 H 0.2998 1.0609 0.8214 0.034 Uiso 1 calc . .
C6 C 0.27249(7) 0.7820(5) 0.86557(17) 0.0242(6) Uani 1 d . .
C7 C 0.23770(7) 0.8488(5) 0.83523(18) 0.0282(7) Uani 1 d . .
H7 H 0.2341 0.9867 0.8028 0.034 Uiso 1 calc . .
C8 C 0.20964(7) 0.7131(5) 0.85318(18) 0.0286(7) Uani 1 d . .
C9 C 0.21473(8) 0.5023(5) 0.89845(18) 0.0305(7) Uani 1 d . .
H9 H 0.195 0.4096 0.9102 0.037 Uiso 1 calc . .
C10 C 0.24788(7) 0.4317(5) 0.92528(17) 0.0279(7) Uani 1 d . .
H10 H 0.251 0.2869 0.9535 0.033 Uiso 1 calc . .
C11 C 0.27784(7) 0.5719(5) 0.91166(17) 0.0242(7) Uani 1 d . .
C12 C 0.31198(7) 0.5144(5) 0.94673(17) 0.0268(7) Uani 1 d . .
H12 H 0.3153 0.3737 0.9777 0.032 Uiso 1 calc . .
C13 C 0.39171(9) 0.7863(7) 1.0383(2) 0.0499(10) Uani 1 d . .
H13A H 0.3962 0.9241 1.0041 0.075 Uiso 1 calc . .
H13B H 0.4138 0.7335 1.0677 0.075 Uiso 1 calc . .
H13C H 0.3748 0.8238 1.081 0.075 Uiso 1 calc . .
C14 C 0.16716(8) 0.9724(6) 0.7859(2) 0.0429(9) Uani 1 d . .
H14A H 0.1781 0.9689 0.7306 0.064 Uiso 1 calc . .
H14B H 0.1765 1.1033 0.8202 0.064 Uiso 1 calc . .
H14C H 0.1416 0.9893 0.7758 0.064 Uiso 1 calc . .
C15 C 0.45558(8) 0.0634(6) 0.7364(2) 0.0391(8) Uani 1 d . .
H15 H 0.4536 -0.0616 0.7754 0.047 Uiso 1 calc . .
C16 C 0.47951(8) 0.0448(6) 0.67327(19) 0.0370(8) Uani 1 d . .
H16 H 0.4937 -0.0897 0.6702 0.044 Uiso 1 calc . .
C17 C 0.48277(7) 0.2226(6) 0.61447(19) 0.0304(7) Uani 1 d . .
C18 C 0.46106(7) 0.4122(6) 0.6223(2) 0.0367(8) Uani 1 d . .
H18 H 0.462 0.5372 0.5829 0.044 Uiso 1 calc . .
C19 C 0.43803(8) 0.4191(6) 0.6876(2) 0.0405(8) Uani 1 d . .
H19 H 0.4235 0.5515 0.6919 0.049 Uiso 1 calc . .
C20 C 0.50900(8) 0.2124(6) 0.54558(18) 0.0373(8) Uani 1 d . .
H20A H 0.5234 0.0706 0.5536 0.045 Uiso 1 calc . .
H20B H 0.525 0.3469 0.5519 0.045 Uiso 1 calc . .
C21 C 0.59368(8) 0.6288(6) 0.5770(2) 0.0350(8) Uani 1 d . .
C22 C 0.61954(7) 0.6909(6) 0.51079(19) 0.0323(7) Uani 1 d . .
H22 H 0.6209 0.5568 0.4706 0.039 Uiso 1 calc . .
C23 C 0.65609(7) 0.7250(5) 0.55514(18) 0.0272(7) Uani 1 d . .
C24 C 0.68265(7) 0.5677(5) 0.54551(18) 0.0262(7) Uani 1 d . .
H24 H 0.6777 0.431 0.5132 0.031 Uiso 1 calc . .
C25 C 0.71741(7) 0.6042(5) 0.58271(17) 0.0234(6) Uani 1 d . .
C26 C 0.74535(7) 0.4484(5) 0.57029(17) 0.0286(7) Uani 1 d . .
H26 H 0.7405 0.3066 0.5411 0.034 Uiso 1 calc . .
C27 C 0.77913(7) 0.4985(5) 0.59949(17) 0.0285(7) Uani 1 d . .
H27 H 0.7976 0.3935 0.5892 0.034 Uiso 1 calc . .
C28 C 0.78671(7) 0.7064(5) 0.64504(18) 0.0264(7) Uani 1 d . .
C29 C 0.76018(7) 0.8562(5) 0.66246(18) 0.0252(7) Uani 1 d . .
H29 H 0.7653 0.9914 0.6955 0.03 Uiso 1 calc . .
C30 C 0.72481(7) 0.8089(5) 0.63084(18) 0.0244(7) Uani 1 d . .
C31 C 0.69689(7) 0.9652(5) 0.64282(18) 0.0285(7) Uani 1 d . .
H31 H 0.7012 1.0998 0.6768 0.034 Uiso 1 calc . .
C32 C 0.66365(7) 0.9247(5) 0.60585(18) 0.0294(7) Uani 1 d . .
H32 H 0.6454 1.0326 0.6145 0.035 Uiso 1 calc . .
C33 C 0.60712(8) 0.9019(6) 0.4571(2) 0.0436(9) Uani 1 d . .
H33A H 0.6242 0.9353 0.4142 0.065 Uiso 1 calc . .
H33B H 0.6052 1.0358 0.495 0.065 Uiso 1 calc . .
H33C H 0.5841 0.8691 0.4279 0.065 Uiso 1 calc . .
C34 C 0.83184(8) 0.9478(6) 0.7102(2) 0.0376(8) Uani 1 d . .
H34A H 0.8574 0.9508 0.7224 0.056 Uiso 1 calc . .
H34B H 0.8201 0.9581 0.7644 0.056 Uiso 1 calc . .
H34C H 0.8247 1.079 0.6733 0.056 Uiso 1 calc . .
N2 N 0.56215(7) 0.3645(5) 0.75145(18) 0.0418(7) Uani 1 d . .
C35 C 0.53786(9) 0.5223(6) 0.7659(2) 0.0501(9) Uani 1 d . .
H35A H 0.5358 0.6524 0.7287 0.06 Uiso 0.714(18) calc A 1
H35B H 0.5358 0.6524 0.7287 0.06 Uiso 0.286(18) calc A 2
C36 C 0.51529(9) 0.5077(7) 0.8321(2) 0.0530(10) Uani 1 d . .
H36A H 0.4997 0.6311 0.8433 0.064 Uiso 0.714(18) calc A 1
H36B H 0.4948 0.6023 0.8288 0.064 Uiso 0.286(18) calc A 2
C37A C 0.5160(2) 0.3045(14) 0.8828(5) 0.0403(17) Uani 0.714(18) d A 1
C38A C 0.53985(19) 0.1372(16) 0.8645(6) 0.051(2) Uani 0.714(18) d A 1
H38A H 0.5413 -0.0006 0.8977 0.061 Uiso 0.714(18) calc A 1
C39A C 0.5619(3) 0.1666(16) 0.7982(6) 0.051(2) Uani 0.714(18) d A 1
H39A H 0.5773 0.0445 0.7849 0.061 Uiso 0.714(18) calc A 1
C37B C 0.5202(6) 0.376(4) 0.8972(13) 0.052(4) Uani 0.286(18) d A 2
C38B C 0.5477(5) 0.229(4) 0.8900(13) 0.054(4) Uani 0.286(18) d A 2
H38B H 0.5526 0.1205 0.9349 0.065 Uiso 0.286(18) calc A 2
C39B C 0.5688(6) 0.229(4) 0.8213(13) 0.046(4) Uani 0.286(18) d A 2
H39B H 0.5888 0.1294 0.8231 0.055 Uiso 0.286(18) calc A 2
C40A C 0.49105(18) 0.2736(18) 0.9548(4) 0.0493(19) Uani 0.714(18) d . .
H40A H 0.4675 0.3368 0.9366 0.059 Uiso 0.714(18) calc A 1
H40B H 0.4883 0.1071 0.9674 0.059 Uiso 0.714(18) calc A 1
C40B C 0.4947(6) 0.395(6) 0.9672(12) 0.073(6) Uani 0.286(18) d . .
H40C H 0.4907 0.5595 0.9806 0.088 Uiso 0.286(18) calc A 2
H40D H 0.4718 0.3258 0.9471 0.088 Uiso 0.286(18) calc 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 0 '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 0.006 '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
C1 O1 H1 109.5 . .
C8 O3 C14 117.5(2) . .
C21 O4 H4A 109.5 . .
C28 O6 C34 116.8(2) . .
C15 N1 C19 116.8(3) . .
O2 C1 O1 123.2(3) . .
O2 C1 C2 124.5(3) . .
O1 C1 C2 112.2(3) . .
C1 C2 C3 109.3(2) . .
C1 C2 C13 111.1(3) . .
C3 C2 C13 112.4(3) . .
C1 C2 H2 108 . .
C3 C2 H2 108 . .
C13 C2 H2 108 . .
C12 C3 C4 117.9(3) . .
C12 C3 C2 120.9(3) . .
C4 C3 C2 121.2(3) . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 121.2(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C11 C6 C5 117.6(3) . .
C11 C6 C7 119.9(3) . .
C5 C6 C7 122.4(3) . .
C8 C7 C6 119.7(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 O3 125.6(3) . .
C7 C8 C9 120.8(3) . .
O3 C8 C9 113.6(3) . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 121.0(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C6 119.7(3) . .
C12 C11 C10 122.0(3) . .
C6 C11 C10 118.2(3) . .
C3 C12 C11 122.1(3) . .
C3 C12 H12 119 . .
C11 C12 H12 119 . .
C2 C13 H13A 109.5 . .
C2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C16 123.0(3) . .
N1 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120 . .
C17 C16 H16 120 . .
C18 C17 C16 116.9(3) . .
C18 C17 C20 121.2(3) . .
C16 C17 C20 121.9(3) . .
C17 C18 C19 119.7(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
N1 C19 C18 123.5(3) . .
N1 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C17 C20 C20 112.3(3) . 2_656
C17 C20 H20A 109.1 . .
C20 C20 H20A 109.1 2_656 .
C17 C20 H20B 109.1 . .
C20 C20 H20B 109.1 2_656 .
H20A C20 H20B 107.9 . .
O5 C21 O4 122.4(3) . .
O5 C21 C22 124.7(3) . .
O4 C21 C22 112.9(3) . .
C21 C22 C23 109.6(2) . .
C21 C22 C33 111.7(3) . .
C23 C22 C33 112.5(2) . .
C21 C22 H22 107.6 . .
C23 C22 H22 107.6 . .
C33 C22 H22 107.6 . .
C24 C23 C32 118.4(3) . .
C24 C23 C22 121.3(3) . .
C32 C23 C22 120.3(3) . .
C23 C24 C25 121.7(3) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C26 C25 C30 118.6(2) . .
C26 C25 C24 122.3(3) . .
C30 C25 C24 119.1(3) . .
C27 C26 C25 121.1(3) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 120.3(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 O6 125.9(3) . .
C29 C28 C27 120.5(3) . .
O6 C28 C27 113.6(2) . .
C28 C29 C30 119.9(3) . .
C28 C29 H29 120 . .
C30 C29 H29 120 . .
C31 C30 C25 118.5(3) . .
C31 C30 C29 121.9(3) . .
C25 C30 C29 119.5(3) . .
C32 C31 C30 120.8(3) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C23 121.3(3) . .
C31 C32 H32 119.3 . .
C23 C32 H32 119.3 . .
C22 C33 H33A 109.5 . .
C22 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C22 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O6 C34 H34A 109.5 . .
O6 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O6 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 N2 C39B 111.1(10) . .
C35 N2 C39A 117.4(5) . .
N2 C35 C36 123.7(3) . .
N2 C35 H35A 118.2 . .
C36 C35 H35A 118.2 . .
N2 C35 H35B 118.2 . .
C36 C35 H35B 118.2 . .
C37B C36 C35 124.2(10) . .
C35 C36 C37A 118.4(5) . .
C35 C36 H36A 120.8 . .
C37A C36 H36A 120.8 . .
C37B C36 H36B 117.9 . .
C35 C36 H36B 117.9 . .
C38A C37A C36 117.3(6) . .
C38A C37A C40A 121.5(6) . .
C36 C37A C40A 121.2(6) . .
C37A C38A C39A 120.7(7) . .
C37A C38A H38A 119.7 . .
C39A C38A H38A 119.7 . .
N2 C39A C38A 122.1(7) . .
N2 C39A H39A 119 . .
C38A C39A H39A 119 . .
C36 C37B C38B 112.6(16) . .
C36 C37B C40B 117.6(16) . .
C38B C37B C40B 129.6(17) . .
C37B C38B C39B 123.7(18) . .
C37B C38B H38B 118.1 . .
C39B C38B H38B 118.1 . .
N2 C39B C38B 122.2(18) . .
N2 C39B H39B 118.9 . .
C38B C39B H39B 118.9 . .
C40B C40A C37A 109.7(7) 2_657 .
C40B C40A H40A 109.7 2_657 .
C37A C40A H40A 109.7 . .
C40B C40A H40B 109.7 2_657 .
C37A C40A H40B 109.7 . .
H40A C40A H40B 108.2 . .
C40A C40B C37B 110.0(14) 2_657 .
C40A C40B H40C 109.7 2_657 .
C37B C40B H40C 109.7 . .
C40A C40B H40D 109.7 2_657 .
C37B C40B H40D 109.7 . .
H40C C40B H40D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.324(4) .
O1 H1 0.84 .
O2 C1 1.214(4) .
O3 C8 1.375(3) .
O3 C14 1.427(4) .
O4 C21 1.320(4) .
O4 H4A 0.84 .
O5 C21 1.218(4) .
O6 C28 1.375(3) .
O6 C34 1.428(4) .
N1 C15 1.337(4) .
N1 C19 1.340(4) .
C1 C2 1.516(4) .
C2 C3 1.519(4) .
C2 C13 1.531(4) .
C2 H2 1 .
C3 C12 1.377(4) .
C3 C4 1.419(4) .
C4 C5 1.372(4) .
C4 H4 0.95 .
C5 C6 1.421(4) .
C5 H5 0.95 .
C6 C11 1.420(4) .
C6 C7 1.429(4) .
C7 C8 1.368(4) .
C7 H7 0.95 .
C8 C9 1.416(4) .
C9 C10 1.365(4) .
C9 H9 0.95 .
C10 C11 1.425(4) .
C10 H10 0.95 .
C11 C12 1.415(4) .
C12 H12 0.95 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.385(4) .
C15 H15 0.95 .
C16 C17 1.388(4) .
C16 H16 0.95 .
C17 C18 1.383(4) .
C17 C20 1.511(4) .
C18 C19 1.384(4) .
C18 H18 0.95 .
C19 H19 0.95 .
C20 C20 1.536(6) 2_656
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.512(4) .
C22 C23 1.524(4) .
C22 C33 1.537(4) .
C22 H22 1 .
C23 C24 1.375(4) .
C23 C32 1.418(4) .
C24 C25 1.424(4) .
C24 H24 0.95 .
C25 C26 1.416(4) .
C25 C30 1.420(4) .
C26 C27 1.366(4) .
C26 H26 0.95 .
C27 C28 1.417(4) .
C27 H27 0.95 .
C28 C29 1.370(4) .
C29 C30 1.429(4) .
C29 H29 0.95 .
C30 C31 1.416(4) .
C31 C32 1.375(4) .
C31 H31 0.95 .
C32 H32 0.95 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
N2 C35 1.328(4) .
N2 C39B 1.353(18) .
N2 C39A 1.358(8) .
C35 C36 1.386(4) .
C35 H35A 0.95 .
C35 H35B 0.95 .
C36 C37B 1.271(19) .
C36 C37A 1.416(8) .
C36 H36A 0.95 .
C36 H36B 0.95 .
C37A C38A 1.371(8) .
C37A C40A 1.523(8) .
C38A C39A 1.379(8) .
C38A H38A 0.95 .
C39A H39A 0.95 .
C37B C38B 1.36(2) .
C37B C40B 1.51(2) .
C38B C39B 1.378(19) .
C38B H38B 0.95 .
C39B H39B 0.95 .
C40A C40B 1.475(15) 2_657
C40A H40A 0.99 .
C40A H40B 0.99 .
C40B C40A 1.475(15) 2_657
C40B H40C 0.99 .
C40B H40D 0.99 .
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
O1 H1 N1 0.84 1.82 2.659(3) 176
O4 H4A N2 0.84 1.84 2.680(3) 173.8
