#------------------------------------------------------------------------------
#$Date: 2023-04-07 11:29:44 +0300 (Fri, 07 Apr 2023) $
#$Revision: 282521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107077.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_8107077
loop_
_publ_author_name
'Xin-Hong, Chang'
'Shi-Hui, Li'
'De-Guang, Du'
_publ_section_title
;
 Crystal structure of biphenyl-2,3′,5,5′-tetracarboxylic
 acid -- 4,4′-biphenyl-4,4′-diyldipyridine (3/2), C49H34N3O8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1003
_journal_page_last               1006
_journal_paper_doi               10.1515/ncrs-2016-0088
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C49 H34 N3 O8'
_chemical_formula_weight         792.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.6970(10)
_cell_angle_beta                 100.3080(10)
_cell_angle_gamma                102.3780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0660(3)
_cell_length_b                   14.0604(2)
_cell_length_c                   14.8204(3)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.51
_cell_volume                     1896.46(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28129
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0541
_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)+(0.0381P)²+1.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5130
_reflns_number_total             7050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0088_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1896.46(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107077
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
N1 N -0.1544(2) 0.55501(14) 0.45806(15) 0.0447(5) Uani 1 1 d . . .
N2 N 0.5419(3) -0.35307(15) 0.81241(16) 0.0579(6) Uani 1 1 d . . .
N3 N 1.1957(2) 0.78858(15) 0.87780(15) 0.0498(5) Uani 1 1 d . . .
O1 O 0.7053(2) 1.02345(13) 0.10838(14) 0.0744(7) Uani 1 1 d . . .
H1D H 0.7379 1.0852 0.1180 0.112 Uiso 1 1 calc R . .
O2 O 0.81167(19) 1.07067(12) 0.26409(12) 0.0563(5) Uani 1 1 d . . .
O3 O 0.95542(18) 0.89691(13) 0.59638(12) 0.0528(5) Uani 1 1 d . . .
H3 H 1.0260 0.9132 0.6412 0.079 Uiso 1 1 calc R . .
O4 O 0.86150(18) 0.80228(14) 0.67909(12) 0.0545(5) Uani 1 1 d . . .
O5 O 0.38032(18) 0.57369(14) 0.53487(12) 0.0556(5) Uani 1 1 d . . .
H5 H 0.3060 0.5348 0.5335 0.083 Uiso 1 1 calc R . .
O6 O 0.28597(19) 0.52353(15) 0.37514(13) 0.0675(6) Uani 1 1 d . . .
O7 O 0.59059(18) 0.53694(12) 0.19795(13) 0.0531(5) Uani 1 1 d . . .
H7 H 0.5474 0.4772 0.1891 0.080 Uiso 1 1 calc R . .
O8 O 0.40075(19) 0.52835(12) 0.09083(14) 0.0620(5) Uani 1 1 d . . .
C1 C 0.4691(3) -0.2980(2) 0.7771(2) 0.0665(8) Uani 1 1 d . . .
H1 H 0.3743 -0.3286 0.7452 0.080 Uiso 1 1 calc R . .
C2 C 0.5287(3) -0.19703(19) 0.7861(2) 0.0653(8) Uani 1 1 d . . .
H2 H 0.4733 -0.1606 0.7614 0.078 Uiso 1 1 calc R . .
C3 C 0.6685(3) -0.14945(17) 0.83065(18) 0.0469(6) Uani 1 1 d . . .
C4 C 0.7451(3) -0.20759(19) 0.8653(2) 0.0605(7) Uani 1 1 d . . .
H4 H 0.8409 -0.1794 0.8952 0.073 Uiso 1 1 calc R . .
C5 C 0.6777(3) -0.3091(2) 0.8553(2) 0.0623(8) Uani 1 1 d . . .
H5A H 0.7301 -0.3475 0.8796 0.075 Uiso 1 1 calc R . .
C6 C 0.7346(3) -0.04031(17) 0.83990(19) 0.0494(6) Uani 1 1 d . . .
C7 C 0.6530(3) 0.0250(2) 0.8319(2) 0.0670(8) Uani 1 1 d . . .
H7A H 0.5564 0.0012 0.8232 0.080 Uiso 1 1 calc R . .
C8 C 0.7108(3) 0.12488(19) 0.8364(2) 0.0669(9) Uani 1 1 d . . .
H8 H 0.6519 0.1666 0.8300 0.080 Uiso 1 1 calc R . .
C9 C 0.8534(3) 0.16479(17) 0.85015(19) 0.0462(6) Uani 1 1 d . . .
C10 C 0.9349(3) 0.09916(19) 0.8582(2) 0.0628(8) Uani 1 1 d . . .
H10 H 1.0315 0.1229 0.8670 0.075 Uiso 1 1 calc R . .
C11 C 0.8772(3) -0.00097(19) 0.8535(2) 0.0645(8) Uani 1 1 d . . .
H11 H 0.9359 -0.0429 0.8597 0.077 Uiso 1 1 calc R . .
C12 C 0.9140(2) 0.27272(17) 0.85569(18) 0.0442(6) Uani 1 1 d . . .
C13 C 0.8320(3) 0.3276(2) 0.8208(2) 0.0676(9) Uani 1 1 d . . .
H13 H 0.7364 0.2956 0.7926 0.081 Uiso 1 1 calc R . .
C14 C 0.8866(3) 0.42807(19) 0.8262(2) 0.0621(8) Uani 1 1 d . . .
H14 H 0.8274 0.4625 0.8020 0.075 Uiso 1 1 calc R . .
C15 C 1.0276(2) 0.47864(16) 0.86682(16) 0.0383(5) Uani 1 1 d . . .
C16 C 1.1113(3) 0.42484(18) 0.9027(2) 0.0543(7) Uani 1 1 d . . .
H16 H 1.2068 0.4569 0.9312 0.065 Uiso 1 1 calc R . .
C17 C 1.0549(3) 0.32425(18) 0.8968(2) 0.0563(7) Uani 1 1 d . . .
H17 H 1.1139 0.2899 0.9214 0.068 Uiso 1 1 calc R . .
C18 C 1.0866(2) 0.58658(16) 0.87064(16) 0.0379(5) Uani 1 1 d . . .
C19 C 1.0161(3) 0.62962(18) 0.81102(18) 0.0476(6) Uani 1 1 d . . .
H19 H 0.9299 0.5907 0.7672 0.057 Uiso 1 1 calc R . .
C20 C 1.0731(3) 0.72971(18) 0.81633(19) 0.0501(6) Uani 1 1 d . . .
H20 H 1.0241 0.7571 0.7755 0.060 Uiso 1 1 calc R . .
C21 C 1.2654(3) 0.74826(19) 0.9352(2) 0.0573(7) Uani 1 1 d . . .
H21 H 1.3519 0.7888 0.9778 0.069 Uiso 1 1 calc R . .
C22 C 1.2141(3) 0.64879(18) 0.93364(19) 0.0510(7) Uani 1 1 d . . .
H22 H 1.2654 0.6234 0.9752 0.061 Uiso 1 1 calc R . .
C23 C 0.3792(3) 0.57623(18) 0.44692(18) 0.0455(6) Uani 1 1 d . . .
C24 C 0.5056(2) 0.65300(16) 0.44409(16) 0.0383(5) Uani 1 1 d . . .
C25 C 0.5069(2) 0.67453(16) 0.35878(16) 0.0373(5) Uani 1 1 d . . .
H25 H 0.4297 0.6407 0.3051 0.045 Uiso 1 1 calc R . .
C26 C 0.6203(2) 0.74539(15) 0.35106(15) 0.0323(5) Uani 1 1 d . . .
C27 C 0.7327(2) 0.79693(15) 0.43328(15) 0.0339(5) Uani 1 1 d . . .
H27 H 0.8089 0.8459 0.4304 0.041 Uiso 1 1 calc R . .
C28 C 0.7329(2) 0.77633(16) 0.51947(15) 0.0346(5) Uani 1 1 d . . .
C29 C 0.6194(2) 0.70358(17) 0.52485(16) 0.0385(5) Uani 1 1 d . . .
H29 H 0.6198 0.6890 0.5822 0.046 Uiso 1 1 calc R . .
C30 C 0.6237(2) 0.76698(15) 0.25862(15) 0.0318(5) Uani 1 1 d . . .
C31 C 0.5734(2) 0.68967(15) 0.16612(15) 0.0337(5) Uani 1 1 d . . .
C32 C 0.5771(2) 0.71622(16) 0.08342(16) 0.0392(5) Uani 1 1 d . . .
H32 H 0.5429 0.6647 0.0225 0.047 Uiso 1 1 calc R . .
C33 C 0.6303(2) 0.81707(16) 0.08926(16) 0.0395(5) Uani 1 1 d . . .
H33 H 0.6319 0.8332 0.0328 0.047 Uiso 1 1 calc R . .
C34 C 0.6817(2) 0.89461(15) 0.17988(16) 0.0337(5) Uani 1 1 d . . .
C35 C 0.6778(2) 0.86887(16) 0.26306(16) 0.0346(5) Uani 1 1 d . . .
H35 H 0.7123 0.9210 0.3236 0.042 Uiso 1 1 calc R . .
C36 C 0.7392(2) 1.00521(16) 0.18783(17) 0.0383(5) Uani 1 1 d . . .
C37 C 0.5131(2) 0.57666(16) 0.14883(16) 0.0381(5) Uani 1 1 d . . .
C38 C 0.8548(2) 0.82592(17) 0.60677(16) 0.0381(5) Uani 1 1 d . . .
C39 C -0.1371(3) 0.58239(18) 0.38164(19) 0.0494(6) Uani 1 1 d . . .
H39 H -0.2054 0.5484 0.3229 0.059 Uiso 1 1 calc R . .
C40 C -0.0231(3) 0.65867(18) 0.38486(18) 0.0487(6) Uani 1 1 d . . .
H40 H -0.0156 0.6750 0.3291 0.058 Uiso 1 1 calc R . .
C41 C 0.0801(2) 0.71095(16) 0.47069(17) 0.0394(5) Uani 1 1 d . . .
C42 C 0.0625(3) 0.68117(18) 0.54964(18) 0.0477(6) Uani 1 1 d . . .
H42 H 0.1299 0.7130 0.6090 0.057 Uiso 1 1 calc R . .
C43 C -0.0551(3) 0.60406(19) 0.54065(19) 0.0497(6) Uani 1 1 d . . .
H43 H -0.0651 0.5857 0.5951 0.060 Uiso 1 1 calc R . .
C44 C 0.2032(2) 0.79627(17) 0.47941(17) 0.0411(5) Uani 1 1 d . . .
C45 C 0.1944(3) 0.8588(2) 0.4231(2) 0.0745(10) Uani 1 1 d . . .
H45 H 0.1097 0.8473 0.3787 0.089 Uiso 1 1 calc R . .
C46 C 0.3092(3) 0.9383(2) 0.4315(2) 0.0772(10) Uani 1 1 d . . .
H46 H 0.2998 0.9796 0.3931 0.093 Uiso 1 1 calc R . .
C47 C 0.4377(2) 0.95772(17) 0.49591(18) 0.0443(6) Uani 1 1 d . . .
C48 C 0.4435(3) 0.8970(2) 0.5534(2) 0.0560(7) Uani 1 1 d . . .
H48 H 0.5271 0.9093 0.5992 0.067 Uiso 1 1 calc R . .
C49 C 0.3285(3) 0.8180(2) 0.5452(2) 0.0550(7) Uani 1 1 d . . .
H49 H 0.3368 0.7786 0.5856 0.066 Uiso 1 1 calc R . .
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
C39 N1 C43 117.2(2) . .
C1 N2 C5 118.0(2) . .
C20 N3 C21 118.4(2) . .
C36 O1 H1D 109.5 . .
C38 O3 H3 109.5 . .
C23 O5 H5 109.5 . .
C37 O7 H7 109.5 . .
N2 C1 C2 122.2(3) . .
N2 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 116.8(2) . .
C2 C3 C6 121.4(2) . .
C4 C3 C6 121.8(2) . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N2 C5 C4 122.6(3) . .
N2 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C7 C6 C11 116.9(2) . .
C7 C6 C3 120.4(2) . .
C11 C6 C3 122.7(2) . .
C6 C7 C8 121.5(3) . .
C6 C7 H7A 119.2 . .
C8 C7 H7A 119.2 . .
C9 C8 C7 121.9(2) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C10 C9 C8 116.4(2) . .
C10 C9 C12 122.4(2) . .
C8 C9 C12 121.2(2) . .
C9 C10 C11 121.8(3) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C10 C11 C6 121.5(2) . .
C10 C11 H11 119.2 . .
C6 C11 H11 119.2 . .
C13 C12 C17 116.3(2) . .
C13 C12 C9 121.6(2) . .
C17 C12 C9 122.2(2) . .
C12 C13 C14 122.2(2) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C15 C14 C13 121.1(2) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 117.4(2) . .
C16 C15 C18 121.7(2) . .
C14 C15 C18 120.8(2) . .
C15 C16 C17 120.8(2) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C12 C17 C16 122.3(2) . .
C12 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C19 C18 C22 116.7(2) . .
C19 C18 C15 121.6(2) . .
C22 C18 C15 121.7(2) . .
C18 C19 C20 120.3(2) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
N3 C20 C19 122.2(2) . .
N3 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
N3 C21 C22 122.3(2) . .
N3 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C18 C22 C21 120.2(2) . .
C18 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
O6 C23 O5 124.2(2) . .
O6 C23 C24 122.7(2) . .
O5 C23 C24 113.2(2) . .
C25 C24 C29 119.6(2) . .
C25 C24 C23 118.7(2) . .
C29 C24 C23 121.7(2) . .
C24 C25 C26 121.8(2) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C27 117.87(19) . .
C25 C26 C30 122.05(18) . .
C27 C26 C30 120.08(18) . .
C28 C27 C26 120.97(19) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C29 C28 C27 120.10(19) . .
C29 C28 C38 117.68(19) . .
C27 C28 C38 122.15(19) . .
C24 C29 C28 119.6(2) . .
C24 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C35 C30 C31 117.81(19) . .
C35 C30 C26 118.98(18) . .
C31 C30 C26 123.21(17) . .
C32 C31 C30 119.79(18) . .
C32 C31 C37 115.77(19) . .
C30 C31 C37 124.43(19) . .
C31 C32 C33 121.5(2) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C32 C33 C34 119.7(2) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 119.21(19) . .
C35 C34 C36 120.26(19) . .
C33 C34 C36 120.53(19) . .
C34 C35 C30 122.0(2) . .
C34 C35 H35 119.0 . .
C30 C35 H35 119.0 . .
O2 C36 O1 123.8(2) . .
O2 C36 C34 121.8(2) . .
O1 C36 C34 114.34(19) . .
O8 C37 O7 124.2(2) . .
O8 C37 C31 120.6(2) . .
O7 C37 C31 115.21(19) . .
O4 C38 O3 123.7(2) . .
O4 C38 C28 122.9(2) . .
O3 C38 C28 113.47(19) . .
N1 C39 C40 123.2(2) . .
N1 C39 H39 118.4 . .
C40 C39 H39 118.4 . .
C39 C40 C41 120.0(2) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 116.5(2) . .
C40 C41 C44 122.5(2) . .
C42 C41 C44 121.1(2) . .
C41 C42 C43 120.0(2) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
N1 C43 C42 123.0(2) . .
N1 C43 H43 118.5 . .
C42 C43 H43 118.5 . .
C49 C44 C45 117.1(2) . .
C49 C44 C41 121.5(2) . .
C45 C44 C41 121.4(2) . .
C44 C45 C46 121.2(3) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C47 C46 C45 121.5(3) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C48 C47 C46 116.6(2) . .
C48 C47 C47 121.8(3) . 2_676
C46 C47 C47 121.6(3) . 2_676
C47 C48 C49 121.8(2) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C44 C49 C48 121.8(2) . .
C44 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C39 1.324(3) .
N1 C43 1.325(3) .
N2 C1 1.323(3) .
N2 C5 1.325(4) .
N3 C20 1.328(3) .
N3 C21 1.331(3) .
O1 C36 1.279(3) .
O1 H1D 0.8200 .
O2 C36 1.215(3) .
O3 C38 1.325(3) .
O3 H3 0.8200 .
O4 C38 1.205(3) .
O5 C23 1.312(3) .
O5 H5 0.8200 .
O6 C23 1.205(3) .
O7 C37 1.291(3) .
O7 H7 0.8200 .
O8 C37 1.211(3) .
C1 C2 1.375(3) .
C1 H1 0.9300 .
C2 C3 1.369(4) .
C2 H2 0.9300 .
C3 C4 1.377(4) .
C3 C6 1.492(3) .
C4 C5 1.395(3) .
C4 H4 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.372(4) .
C6 C11 1.378(4) .
C7 C8 1.378(3) .
C7 H7A 0.9300 .
C8 C9 1.379(3) .
C8 H8 0.9300 .
C9 C10 1.375(3) .
C9 C12 1.482(3) .
C10 C11 1.379(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.376(3) .
C12 C17 1.380(3) .
C13 C14 1.376(3) .
C13 H13 0.9300 .
C14 C15 1.378(3) .
C14 H14 0.9300 .
C15 C16 1.381(3) .
C15 C18 1.487(3) .
C16 C17 1.377(3) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.385(3) .
C18 C22 1.380(3) .
C19 C20 1.375(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.375(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.497(3) .
C24 C25 1.384(3) .
C24 C29 1.386(3) .
C25 C26 1.390(3) .
C25 H25 0.9300 .
C26 C27 1.392(3) .
C26 C30 1.491(3) .
C27 C28 1.388(3) .
C27 H27 0.9300 .
C28 C29 1.392(3) .
C28 C38 1.488(3) .
C29 H29 0.9300 .
C30 C35 1.397(3) .
C30 C31 1.406(3) .
C31 C32 1.384(3) .
C31 C37 1.502(3) .
C32 C33 1.375(3) .
C32 H32 0.9300 .
C33 C34 1.389(3) .
C33 H33 0.9300 .
C34 C35 1.385(3) .
C34 C36 1.500(3) .
C35 H35 0.9300 .
C39 C40 1.376(3) .
C39 H39 0.9300 .
C40 C41 1.378(3) .
C40 H40 0.9300 .
C41 C42 1.378(3) .
C41 C44 1.486(3) .
C42 C43 1.380(3) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C49 1.363(3) .
C44 C45 1.381(3) .
C45 C46 1.384(4) .
C45 H45 0.9300 .
C46 C47 1.384(4) .
C46 H46 0.9300 .
C47 C48 1.371(3) .
C47 C47 1.492(4) 2_676
C48 C49 1.381(3) .
C48 H48 0.9300 .
C49 H49 0.9300 .
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 H1D N3 0.82 1.74 2.551(2) 172.6 2_776
O3 H3 O2 0.82 1.88 2.692(2) 171.2 2_776
O5 H5 N1 0.82 1.81 2.624(2) 173.0 2_566
O7 H7 N2 0.82 1.77 2.590(3) 172.2 2_656
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N2 C1 C2 -1.9(4) . . . .
N2 C1 C2 C3 1.4(5) . . . .
C1 C2 C3 C4 0.2(4) . . . .
C1 C2 C3 C6 179.4(3) . . . .
C2 C3 C4 C5 -1.2(4) . . . .
C6 C3 C4 C5 179.6(2) . . . .
C1 N2 C5 C4 0.8(4) . . . .
C3 C4 C5 N2 0.7(4) . . . .
C2 C3 C6 C7 20.0(4) . . . .
C4 C3 C6 C7 -160.8(3) . . . .
C2 C3 C6 C11 -157.9(3) . . . .
C4 C3 C6 C11 21.3(4) . . . .
C11 C6 C7 C8 0.5(5) . . . .
C3 C6 C7 C8 -177.5(3) . . . .
C6 C7 C8 C9 -0.7(5) . . . .
C7 C8 C9 C10 0.6(5) . . . .
C7 C8 C9 C12 -179.5(3) . . . .
C8 C9 C10 C11 -0.5(5) . . . .
C12 C9 C10 C11 179.6(3) . . . .
C9 C10 C11 C6 0.4(5) . . . .
C7 C6 C11 C10 -0.4(5) . . . .
C3 C6 C11 C10 177.5(3) . . . .
C10 C9 C12 C13 161.2(3) . . . .
C8 C9 C12 C13 -18.8(4) . . . .
C10 C9 C12 C17 -19.5(4) . . . .
C8 C9 C12 C17 160.6(3) . . . .
C17 C12 C13 C14 0.1(5) . . . .
C9 C12 C13 C14 179.4(3) . . . .
C12 C13 C14 C15 0.3(5) . . . .
C13 C14 C15 C16 -0.7(4) . . . .
C13 C14 C15 C18 178.8(3) . . . .
C14 C15 C16 C17 0.6(4) . . . .
C18 C15 C16 C17 -178.8(3) . . . .
C13 C12 C17 C16 -0.1(4) . . . .
C9 C12 C17 C16 -179.5(3) . . . .
C15 C16 C17 C12 -0.2(5) . . . .
C16 C15 C18 C19 160.5(3) . . . .
C14 C15 C18 C19 -18.9(4) . . . .
C16 C15 C18 C22 -19.5(4) . . . .
C14 C15 C18 C22 161.1(3) . . . .
C22 C18 C19 C20 -0.2(4) . . . .
C15 C18 C19 C20 179.8(2) . . . .
C21 N3 C20 C19 0.6(4) . . . .
C18 C19 C20 N3 -0.1(4) . . . .
C20 N3 C21 C22 -0.8(4) . . . .
C19 C18 C22 C21 0.0(4) . . . .
C15 C18 C22 C21 180.0(3) . . . .
N3 C21 C22 C18 0.5(4) . . . .
O6 C23 C24 C25 9.0(4) . . . .
O5 C23 C24 C25 -170.3(2) . . . .
O6 C23 C24 C29 -172.0(3) . . . .
O5 C23 C24 C29 8.8(3) . . . .
C29 C24 C25 C26 0.5(3) . . . .
C23 C24 C25 C26 179.6(2) . . . .
C24 C25 C26 C27 -1.6(3) . . . .
C24 C25 C26 C30 178.5(2) . . . .
C25 C26 C27 C28 1.5(3) . . . .
C30 C26 C27 C28 -178.63(19) . . . .
C26 C27 C28 C29 -0.3(3) . . . .
C26 C27 C28 C38 176.6(2) . . . .
C25 C24 C29 C28 0.7(3) . . . .
C23 C24 C29 C28 -178.3(2) . . . .
C27 C28 C29 C24 -0.9(3) . . . .
C38 C28 C29 C24 -177.9(2) . . . .
C25 C26 C30 C35 139.9(2) . . . .
C27 C26 C30 C35 -40.0(3) . . . .
C25 C26 C30 C31 -39.4(3) . . . .
C27 C26 C30 C31 140.7(2) . . . .
C35 C30 C31 C32 -0.8(3) . . . .
C26 C30 C31 C32 178.5(2) . . . .
C35 C30 C31 C37 179.6(2) . . . .
C26 C30 C31 C37 -1.2(3) . . . .
C30 C31 C32 C33 0.6(3) . . . .
C37 C31 C32 C33 -179.8(2) . . . .
C31 C32 C33 C34 0.0(4) . . . .
C32 C33 C34 C35 -0.3(3) . . . .
C32 C33 C34 C36 -179.6(2) . . . .
C33 C34 C35 C30 0.0(3) . . . .
C36 C34 C35 C30 179.3(2) . . . .
C31 C30 C35 C34 0.5(3) . . . .
C26 C30 C35 C34 -178.76(19) . . . .
C35 C34 C36 O2 17.0(3) . . . .
C33 C34 C36 O2 -163.7(2) . . . .
C35 C34 C36 O1 -163.0(2) . . . .
C33 C34 C36 O1 16.3(3) . . . .
C32 C31 C37 O8 -50.0(3) . . . .
C30 C31 C37 O8 129.6(3) . . . .
C32 C31 C37 O7 128.5(2) . . . .
C30 C31 C37 O7 -51.8(3) . . . .
C29 C28 C38 O4 3.5(3) . . . .
C27 C28 C38 O4 -173.5(2) . . . .
C29 C28 C38 O3 -177.5(2) . . . .
C27 C28 C38 O3 5.5(3) . . . .
C43 N1 C39 C40 -0.5(4) . . . .
N1 C39 C40 C41 -0.2(4) . . . .
C39 C40 C41 C42 1.0(4) . . . .
C39 C40 C41 C44 -178.0(2) . . . .
C40 C41 C42 C43 -1.2(4) . . . .
C44 C41 C42 C43 177.8(2) . . . .
C39 N1 C43 C42 0.3(4) . . . .
C41 C42 C43 N1 0.5(4) . . . .
C40 C41 C44 C49 -152.2(3) . . . .
C42 C41 C44 C49 28.9(4) . . . .
C40 C41 C44 C45 29.7(4) . . . .
C42 C41 C44 C45 -149.3(3) . . . .
C49 C44 C45 C46 1.7(5) . . . .
C41 C44 C45 C46 179.9(3) . . . .
C44 C45 C46 C47 0.6(5) . . . .
C45 C46 C47 C48 -2.6(5) . . . .
C45 C46 C47 C47 179.0(3) . . . 2_676
C46 C47 C48 C49 2.3(4) . . . .
C47 C47 C48 C49 -179.3(3) 2_676 . . .
C45 C44 C49 C48 -2.0(4) . . . .
C41 C44 C49 C48 179.8(2) . . . .
C47 C48 C49 C44 0.0(4) . . . .
