#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:19:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178778 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/32/4103265.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_4103265
loop_
_publ_author_name
'Wenbin Yang'
'Alex Greenaway'
'Xiang Lin'
'Ryotaro Matsuda'
'Alexander J. Blake'
'Claire Wilson'
'William Lewis'
'Peter Hubberstey'
'Susumu Kitagawa'
'Neil R. Champness'
'Martin Schröder'
_publ_section_title
;
 Exceptional Thermal Stability in a Supramolecular Organic Framework:
 Porosity and Gas Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14457
_journal_page_last               14469
_journal_paper_doi               10.1021/ja1042935
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N10, 2(C3 H7 N O), 4(C H4 O)'
_chemical_formula_sum            'C50 H54 N12 O6'
_chemical_formula_weight         919.05
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                93.573(1)
_cell_angle_beta                 99.335(1)
_cell_angle_gamma                104.496(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0709(7)
_cell_length_b                   10.9421(8)
_cell_length_c                   12.7964(10)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.36
_cell_volume                     1206.32(16)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.20
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0487
_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)+(0.051P)²+0.319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                4348
_reflns_number_total             5190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1042935_si_002_4.cif
_cod_data_source_block           S2B
_cod_original_cell_volume        1206.3(2)
_cod_database_code               4103265
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   h2pycn
_nottingham_internal_coll_number 8465
_nottingham_internal_coll_client ag/nrc
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_time 40
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   ag
_nottingham_internal_coll_date   20/2/2009
_nottingham_internal_process_user ag
_nottingham_internal_process_date 2/3/2009
_nottingham_internal_solution_user ag/sa
_nottingham_internal_refinement_user ag/sa
_nottingham_internal_refinement_date AG
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 27/3/2010
#END Tags that were not found in dictionaries
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
N11 N 0.17276(15) 0.65860(11) 0.19777(9) 0.0241(3) Uani 1 1 d . . .
H11 H 0.1392 0.5802 0.2128 0.029 Uiso 1 1 calc R . .
C12 C 0.23577(17) 0.67997(13) 0.10725(11) 0.0219(3) Uani 1 1 d . . .
C13 C 0.27464(17) 0.79821(13) 0.07654(11) 0.0224(3) Uani 1 1 d . . .
C14 C 0.24167(17) 0.91345(13) 0.13229(11) 0.0225(3) Uani 1 1 d . . .
H14 H 0.3390 0.9842 0.1466 0.027 Uiso 1 1 calc R . .
C15 C 0.19871(17) 0.87820(13) 0.23896(11) 0.0241(3) Uani 1 1 d . . .
C16 C 0.16168(17) 0.75757(13) 0.26464(11) 0.0229(3) Uani 1 1 d . . .
C17 C 0.35492(18) 0.82193(13) -0.01077(12) 0.0254(3) Uani 1 1 d . . .
N18 N 0.42011(17) 0.84686(13) -0.07943(11) 0.0348(3) Uani 1 1 d . . .
C19 C 0.2007(2) 0.98189(15) 0.31310(12) 0.0346(4) Uani 1 1 d . . .
N20 N 0.2060(2) 1.06935(15) 0.36922(13) 0.0571(5) Uani 1 1 d . . .
N21 N 0.32853(17) 0.35788(12) -0.05056(11) 0.0340(3) Uani 1 1 d . . .
C22 C 0.37185(19) 0.38928(14) 0.05463(13) 0.0314(4) Uani 1 1 d . . .
H22 H 0.4255 0.3381 0.0945 0.038 Uiso 1 1 calc R . .
C23 C 0.34336(18) 0.49164(14) 0.10883(12) 0.0273(3) Uani 1 1 d . . .
H23 H 0.3770 0.5100 0.1837 0.033 Uiso 1 1 calc R . .
C24 C 0.26440(17) 0.56744(13) 0.05166(11) 0.0227(3) Uani 1 1 d . . .
C25 C 0.21736(18) 0.53583(14) -0.05780(12) 0.0283(3) Uani 1 1 d . . .
H25 H 0.1625 0.5846 -0.0997 0.034 Uiso 1 1 calc R . .
C26 C 0.2525(2) 0.43139(15) -0.10415(13) 0.0335(4) Uani 1 1 d . . .
H26 H 0.2205 0.4107 -0.1790 0.040 Uiso 1 1 calc R . .
N31 N 0.01967(17) 0.66400(13) 0.55928(10) 0.0351(3) Uani 1 1 d . . .
C32 C 0.1414(2) 0.63225(15) 0.53060(12) 0.0339(4) Uani 1 1 d . . .
H32 H 0.1971 0.5890 0.5779 0.041 Uiso 1 1 calc R . .
C33 C 0.19090(19) 0.65890(14) 0.43571(12) 0.0291(3) Uani 1 1 d . . .
H33 H 0.2775 0.6335 0.4182 0.035 Uiso 1 1 calc R . .
C34 C 0.11113(18) 0.72367(13) 0.36654(11) 0.0250(3) Uani 1 1 d . . .
C35 C -0.0158(2) 0.75682(15) 0.39578(12) 0.0326(4) Uani 1 1 d . . .
H35 H -0.0730 0.8011 0.3505 0.039 Uiso 1 1 calc R . .
C36 C -0.0581(2) 0.72464(16) 0.49148(13) 0.0365(4) Uani 1 1 d . . .
H36 H -0.1462 0.7465 0.5101 0.044 Uiso 1 1 calc R . .
C41 C 0.11529(17) 0.95877(12) 0.06368(10) 0.0214(3) Uani 1 1 d . . .
C42 C -0.03999(18) 0.89508(14) 0.05369(12) 0.0270(3) Uani 1 1 d . . .
H42 H -0.0685 0.8226 0.0905 0.032 Uiso 1 1 calc R . .
C43 C 0.15445(18) 1.06431(13) 0.00934(12) 0.0263(3) Uani 1 1 d . . .
H43 H 0.2602 1.1092 0.0152 0.032 Uiso 1 1 calc R . .
O1A O 0.4609(8) 0.2862(5) 0.6529(6) 0.0858(19) Uani 0.692(4) 1 d PDU A 1
C2A C 0.4364(4) 0.1794(3) 0.6293(2) 0.0491(8) Uani 0.692(4) 1 d PDU A 1
H2A H 0.4683 0.1568 0.5653 0.059 Uiso 0.692(4) 1 calc PR A 1
N3A N 0.3696(16) 0.0816(4) 0.6783(8) 0.0396(11) Uani 0.692(4) 1 d PDU A 1
C4A C 0.3436(5) -0.0483(3) 0.6296(3) 0.0683(10) Uani 0.692(4) 1 d PDU A 1
H4A1 H 0.3834 -0.0465 0.5628 0.102 Uiso 0.692(4) 1 calc PR A 1
H4A2 H 0.2323 -0.0902 0.6150 0.102 Uiso 0.692(4) 1 calc PR A 1
H4A3 H 0.3976 -0.0952 0.6785 0.102 Uiso 0.692(4) 1 calc PR A 1
C5A C 0.3179(4) 0.0953(3) 0.7774(2) 0.0458(8) Uani 0.692(4) 1 d PDU A 1
H5A1 H 0.3478 0.1852 0.8054 0.069 Uiso 0.692(4) 1 calc PR A 1
H5A2 H 0.3655 0.0470 0.8287 0.069 Uiso 0.692(4) 1 calc PR A 1
H5A3 H 0.2049 0.0629 0.7660 0.069 Uiso 0.692(4) 1 calc PR A 1
O1A' O 0.4839(13) 0.2989(9) 0.6659(8) 0.0380(15) Uani 0.308(4) 1 d PDU A 2
C2A' C 0.4103(7) 0.2236(6) 0.7046(5) 0.0395(13) Uani 0.308(4) 1 d PDU A 2
H2A' H 0.3755 0.2572 0.7634 0.047 Uiso 0.308(4) 1 calc PR A 2
N3A' N 0.361(4) 0.0984(10) 0.6869(19) 0.043(2) Uani 0.308(4) 1 d PDU A 2
C4A' C 0.2682(13) 0.0252(11) 0.7564(9) 0.081(3) Uani 0.308(4) 1 d PDU A 2
H4A4 H 0.3225 -0.0341 0.7886 0.122 Uiso 0.308(4) 1 calc PR A 2
H4A5 H 0.1676 -0.0225 0.7146 0.122 Uiso 0.308(4) 1 calc PR A 2
H4A6 H 0.2524 0.0830 0.8127 0.122 Uiso 0.308(4) 1 calc PR A 2
C5A' C 0.3927(11) 0.0334(8) 0.5962(6) 0.068(2) Uani 0.308(4) 1 d PDU A 2
H5A4 H 0.4368 0.0954 0.5500 0.103 Uiso 0.308(4) 1 calc PR A 2
H5A5 H 0.2964 -0.0245 0.5566 0.103 Uiso 0.308(4) 1 calc PR A 2
H5A6 H 0.4668 -0.0153 0.6199 0.103 Uiso 0.308(4) 1 calc PR A 2
O1B O 0.06306(14) 0.40598(10) 0.24963(8) 0.0329(3) Uani 1 1 d . . .
H1B H 0.0407 0.3945 0.3101 0.049 Uiso 1 1 calc R . .
C2B C 0.0415(2) 0.28674(15) 0.19046(13) 0.0364(4) Uani 1 1 d . . .
H2B1 H 0.0475 0.2992 0.1159 0.055 Uiso 1 1 calc R . .
H2B2 H -0.0603 0.2315 0.1944 0.055 Uiso 1 1 calc R . .
H2B3 H 0.1225 0.2472 0.2202 0.055 Uiso 1 1 calc R . .
O1C O 0.4182(3) 0.5291(2) 0.6542(2) 0.0728(9) Uani 0.801(5) 1 d PDU B 1
H1C H 0.4405 0.4600 0.6430 0.109 Uiso 0.801(5) 1 calc PR B 1
C2C C 0.5370(12) 0.6290(9) 0.6338(11) 0.083(2) Uani 0.801(5) 1 d PDU B 1
H2C1 H 0.5287 0.7094 0.6675 0.124 Uiso 0.801(5) 1 calc PR B 1
H2C2 H 0.5278 0.6324 0.5568 0.124 Uiso 0.801(5) 1 calc PR B 1
H2C3 H 0.6376 0.6152 0.6630 0.124 Uiso 0.801(5) 1 calc PR B 1
O1C' O 0.4393(12) 0.5113(8) 0.5632(10) 0.085(3) Uani 0.199(5) 1 d PDU B 2
H1C' H 0.4408 0.4438 0.5908 0.128 Uiso 0.199(5) 1 calc PR B 2
C2C' C 0.549(5) 0.612(4) 0.625(4) 0.076(4) Uani 0.199(5) 1 d PDU B 2
H2C4 H 0.5307 0.6148 0.6985 0.114 Uiso 0.199(5) 1 calc PR B 2
H2C5 H 0.5415 0.6917 0.5964 0.114 Uiso 0.199(5) 1 calc PR B 2
H2C6 H 0.6528 0.6010 0.6242 0.114 Uiso 0.199(5) 1 calc PR B 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
C16 N11 C12 121.07(12) . .
C16 N11 H11 119.5 . .
C12 N11 H11 119.5 . .
C13 C12 N11 120.75(12) . .
C13 C12 C24 123.66(12) . .
N11 C12 C24 115.51(11) . .
C12 C13 C17 120.34(12) . .
C12 C13 C14 123.61(12) . .
C17 C13 C14 116.03(12) . .
C15 C14 C13 107.98(11) . .
C15 C14 C41 111.89(11) . .
C13 C14 C41 112.04(11) . .
C15 C14 H14 108.3 . .
C13 C14 H14 108.3 . .
C41 C14 H14 108.3 . .
C16 C15 C19 120.66(13) . .
C16 C15 C14 123.62(12) . .
C19 C15 C14 115.72(12) . .
C15 C16 N11 121.01(13) . .
C15 C16 C34 123.09(12) . .
N11 C16 C34 115.89(12) . .
N18 C17 C13 176.79(15) . .
N20 C19 C15 176.44(18) . .
C26 N21 C22 116.46(13) . .
N21 C22 C23 123.98(14) . .
N21 C22 H22 118.0 . .
C23 C22 H22 118.0 . .
C22 C23 C24 118.78(14) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 118.12(13) . .
C25 C24 C12 121.86(12) . .
C23 C24 C12 120.00(12) . .
C26 C25 C24 118.32(14) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
N21 C26 C25 124.32(15) . .
N21 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
C32 N31 C36 117.47(13) . .
N31 C32 C33 123.63(14) . .
N31 C32 H32 118.2 . .
C33 C32 H32 118.2 . .
C32 C33 C34 118.56(14) . .
C32 C33 H33 120.7 . .
C34 C33 H33 120.7 . .
C35 C34 C33 118.12(13) . .
C35 C34 C16 121.04(13) . .
C33 C34 C16 120.83(13) . .
C36 C35 C34 119.24(14) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
N31 C36 C35 122.96(15) . .
N31 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C43 C41 C42 118.59(13) . .
C43 C41 C14 120.29(13) . .
C42 C41 C14 121.12(12) . .
C41 C42 C43 121.05(13) . 2_575
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 2_575 .
C41 C43 C42 120.36(14) . 2_575
C41 C43 H43 119.8 . .
C42 C43 H43 119.8 2_575 .
O1A C2A N3A 129.7(5) . .
O1A C2A H2A 115.2 . .
N3A C2A H2A 115.2 . .
C2A N3A C5A 123.9(4) . .
C2A N3A C4A 119.8(5) . .
C5A N3A C4A 116.3(4) . .
O1A' C2A' N3A' 134.5(9) . .
O1A' C2A' H2A' 112.8 . .
N3A' C2A' H2A' 112.8 . .
C2A' N3A' C5A' 119.9(11) . .
C2A' N3A' C4A' 121.0(12) . .
C5A' N3A' C4A' 119.1(10) . .
N3A' C4A' H4A4 109.5 . .
N3A' C4A' H4A5 109.5 . .
H4A4 C4A' H4A5 109.5 . .
N3A' C4A' H4A6 109.5 . .
H4A4 C4A' H4A6 109.5 . .
H4A5 C4A' H4A6 109.5 . .
N3A' C5A' H5A4 109.5 . .
N3A' C5A' H5A5 109.5 . .
H5A4 C5A' H5A5 109.5 . .
N3A' C5A' H5A6 109.5 . .
H5A4 C5A' H5A6 109.5 . .
H5A5 C5A' H5A6 109.5 . .
C2B O1B H1B 109.5 . .
O1B C2B H2B1 109.5 . .
O1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
O1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C2C' O1C' H1C' 109.5 . .
O1C' C2C' H2C4 109.5 . .
O1C' C2C' H2C5 109.5 . .
H2C4 C2C' H2C5 109.5 . .
O1C' C2C' H2C6 109.5 . .
H2C4 C2C' H2C6 109.5 . .
H2C5 C2C' H2C6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N11 C16 1.3719(17) .
N11 C12 1.3801(17) .
N11 H11 0.8800 .
C12 C13 1.3538(19) .
C12 C24 1.4834(18) .
C13 C17 1.432(2) .
C13 C14 1.5278(18) .
C14 C15 1.5253(19) .
C14 C41 1.5308(19) .
C14 H14 1.0000 .
C15 C16 1.353(2) .
C15 C19 1.427(2) .
C16 C34 1.4890(19) .
C17 N18 1.1462(19) .
C19 N20 1.146(2) .
N21 C26 1.336(2) .
N21 C22 1.337(2) .
C22 C23 1.381(2) .
C22 H22 0.9500 .
C23 C24 1.3926(19) .
C23 H23 0.9500 .
C24 C25 1.391(2) .
C25 C26 1.385(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
N31 C32 1.335(2) .
N31 C36 1.341(2) .
C32 C33 1.385(2) .
C32 H32 0.9500 .
C33 C34 1.3916(19) .
C33 H33 0.9500 .
C34 C35 1.389(2) .
C35 C36 1.382(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C43 1.3850(19) .
C41 C42 1.387(2) .
C42 C43 1.389(2) 2_575
C42 H42 0.9500 .
C43 C42 1.389(2) 2_575
C43 H43 0.9500 .
O1A C2A 1.145(6) .
C2A N3A 1.337(6) .
C2A H2A 0.9500 .
N3A C5A 1.434(7) .
N3A C4A 1.462(5) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
O1A' C2A' 1.119(11) .
C2A' N3A' 1.323(11) .
C2A' H2A' 0.9500 .
N3A' C5A' 1.431(15) .
N3A' C4A' 1.460(14) .
C4A' H4A4 0.9800 .
C4A' H4A5 0.9800 .
C4A' H4A6 0.9800 .
C5A' H5A4 0.9800 .
C5A' H5A5 0.9800 .
C5A' H5A6 0.9800 .
O1B C2B 1.4195(18) .
O1B H1B 0.8400 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
O1C C2C 1.400(10) .
O1C H1C 0.8400 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
O1C' C2C' 1.385(19) .
O1C' H1C' 0.8400 .
C2C' H2C4 0.9800 .
C2C' H2C5 0.9800 .
C2C' H2C6 0.9800 .
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
N11 H11 O1B 0.88 1.97 2.8526(16) 179 .
O1B H1B N31 0.84 1.94 2.7695(16) 170 2_566
O1C H1C O1A 0.84 1.97 2.780(6) 163 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C16 N11 C12 C13 -6.4(2) .
C16 N11 C12 C24 170.44(12) .
N11 C12 C13 C17 173.33(13) .
C24 C12 C13 C17 -3.3(2) .
N11 C12 C13 C14 -4.9(2) .
C24 C12 C13 C14 178.51(13) .
C12 C13 C14 C15 13.94(19) .
C17 C13 C14 C15 -164.36(12) .
C12 C13 C14 C41 -109.71(15) .
C17 C13 C14 C41 71.99(16) .
C13 C14 C15 C16 -14.16(19) .
C41 C14 C15 C16 109.59(15) .
C13 C14 C15 C19 165.33(13) .
C41 C14 C15 C19 -70.92(17) .
C19 C15 C16 N11 -174.15(14) .
C14 C15 C16 N11 5.3(2) .
C19 C15 C16 C34 4.2(2) .
C14 C15 C16 C34 -176.35(13) .
C12 N11 C16 C15 6.2(2) .
C12 N11 C16 C34 -172.24(13) .
C26 N21 C22 C23 -0.4(2) .
N21 C22 C23 C24 0.2(2) .
C22 C23 C24 C25 0.2(2) .
C22 C23 C24 C12 -178.39(14) .
C13 C12 C24 C25 -51.5(2) .
N11 C12 C24 C25 131.80(15) .
C13 C12 C24 C23 127.11(16) .
N11 C12 C24 C23 -49.64(19) .
C23 C24 C25 C26 -0.5(2) .
C12 C24 C25 C26 178.11(14) .
C22 N21 C26 C25 0.1(2) .
C24 C25 C26 N21 0.3(2) .
C36 N31 C32 C33 0.2(2) .
N31 C32 C33 C34 0.8(3) .
C32 C33 C34 C35 -0.9(2) .
C32 C33 C34 C16 178.50(14) .
C15 C16 C34 C35 56.6(2) .
N11 C16 C34 C35 -124.99(15) .
C15 C16 C34 C33 -122.75(16) .
N11 C16 C34 C33 55.67(19) .
C33 C34 C35 C36 0.0(2) .
C16 C34 C35 C36 -179.39(15) .
C32 N31 C36 C35 -1.2(3) .
C34 C35 C36 N31 1.1(3) .
C15 C14 C41 C43 136.43(13) .
C13 C14 C41 C43 -102.14(15) .
C15 C14 C41 C42 -44.12(17) .
C13 C14 C41 C42 77.31(16) .
C43 C41 C42 C43 0.0(2) 2_575
C14 C41 C42 C43 -179.45(13) 2_575
C42 C41 C43 C42 0.0(2) 2_575
C14 C41 C43 C42 179.45(13) 2_575
O1A C2A N3A C5A -2.1(19) .
O1A C2A N3A C4A 176.9(8) .
O1A' C2A' N3A' C5A' -5(4) .
O1A' C2A' N3A' C4A' 177.6(16) .
