#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:35:58 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1545855
loop_
_publ_author_name
'Dubey, Ritesh'
'Mir, Niyaz A.'
'Desiraju, Gautam R.'
_publ_section_title
;
 Quaternary cocrystals: combinatorial synthetic strategies based on
 long-range synthon Aufbau modules (LSAM)
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              102
_journal_page_last               107
_journal_paper_doi               10.1107/S2052252515023957
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C44 H40 N6 O6'
_chemical_formula_weight         748.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.296(13)
_cell_angle_beta                 93.207(11)
_cell_angle_gamma                92.248(6)
_cell_formula_units_Z            2
_cell_length_a                   9.012(7)
_cell_length_b                   11.241(8)
_cell_length_c                   18.355(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1850(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.114
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       Block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1052P)²+0.1496P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6912
_reflns_number_total             8468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hi5641.cif
_cod_data_source_block           TS_PGL_TMP_PHE_Form_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1545855
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O4 O 0.56332(16) 0.63441(12) 0.26935(8) 0.0373(3) Uani 1 1 d . .
H4O H 0.6238 0.6876 0.2891 0.056 Uiso 1 1 calc R U
O5 O 0.19120(17) 0.56414(11) 0.08090(8) 0.0401(4) Uani 1 1 d . .
H5O H 0.1456 0.5988 0.0480 0.060 Uiso 1 1 calc R U
C8 C 0.37838(19) 0.60294(15) 0.17519(9) 0.0261(4) Uani 1 1 d . .
H8 H 0.3855 0.5195 0.1788 0.031 Uiso 1 1 calc R U
O6 O 0.34650(12) 0.96915(10) 0.16355(6) 0.0233(3) Uani 1 1 d . .
H6O H 0.2780 0.9835 0.1329 0.035 Uiso 1 1 calc R U
C7 C 0.46824(18) 0.68362(15) 0.22074(9) 0.0240(3) Uani 1 1 d . .
C12 C 0.46007(17) 0.80691(14) 0.21666(9) 0.0221(3) Uani 1 1 d . .
H12 H 0.5226 0.8614 0.2478 0.027 Uiso 1 1 calc R U
C10 C 0.26601(18) 0.76839(14) 0.11919(9) 0.0229(3) Uani 1 1 d . .
H10 H 0.1965 0.7973 0.0846 0.027 Uiso 1 1 calc R U
C9 C 0.27821(18) 0.64565(14) 0.12435(9) 0.0244(3) Uani 1 1 d . .
C11 C 0.35706(17) 0.84772(14) 0.16538(8) 0.0194(3) Uani 1 1 d . .
N1 N 0.16722(15) 0.29675(13) 0.15494(8) 0.0237(3) Uani 1 1 d . .
N2 N -0.02454(16) 0.34001(12) 0.03363(8) 0.0240(3) Uani 1 1 d . .
C13 C 0.21416(18) 0.28967(14) 0.08670(9) 0.0229(3) Uani 1 1 d . .
C19 C -0.07114(18) 0.35143(15) 0.10210(9) 0.0237(3) Uani 1 1 d . .
C24 C 0.02667(18) 0.32868(14) 0.16384(9) 0.0232(3) Uani 1 1 d . .
C20 C -0.2184(2) 0.38754(17) 0.11395(12) 0.0350(4) Uani 1 1 d . .
H20 H -0.2839 0.4021 0.0735 0.042 Uiso 1 1 calc R U
C17 C 0.1732(2) 0.30321(17) -0.04644(11) 0.0359(4) Uani 1 1 d . .
H17 H 0.1095 0.3150 -0.0881 0.043 Uiso 1 1 calc R U
C18 C 0.11661(19) 0.31058(14) 0.02484(9) 0.0231(3) Uani 1 1 d . .
C23 C -0.0275(2) 0.34218(18) 0.23543(11) 0.0351(4) Uani 1 1 d . .
H23 H 0.0347 0.3265 0.2768 0.042 Uiso 1 1 calc R U
C14 C 0.3656(2) 0.26351(17) 0.07540(11) 0.0331(4) Uani 1 1 d . .
H14 H 0.4309 0.2484 0.1158 0.040 Uiso 1 1 calc R U
C15 C 0.4163(2) 0.2603(2) 0.00692(14) 0.0460(5) Uani 1 1 d . .
H15 H 0.5178 0.2453 0.0001 0.055 Uiso 1 1 calc R U
C22 C -0.1682(2) 0.3775(2) 0.24418(13) 0.0452(5) Uani 1 1 d . .
H22 H -0.2033 0.3868 0.2920 0.054 Uiso 1 1 calc R U
C16 C 0.3191(3) 0.2791(2) -0.05470(13) 0.0483(6) Uani 1 1 d . .
H16 H 0.3562 0.2749 -0.1022 0.058 Uiso 1 1 calc R U
C21 C -0.2649(2) 0.4010(2) 0.18268(13) 0.0439(5) Uani 1 1 d . .
H21 H -0.3625 0.4262 0.1903 0.053 Uiso 1 1 calc R U
O3 O 0.33898(15) 0.36692(12) 0.28388(8) 0.0356(3) Uani 1 1 d . .
H3O H 0.3091 0.3183 0.2486 0.053 Uiso 1 1 calc R U
O1 O 0.72011(15) 0.43532(11) 0.46924(8) 0.0343(3) Uani 1 1 d . .
H1O H 0.7906 0.4014 0.4898 0.051 Uiso 1 1 calc R U
N5 N 0.88356(14) 0.01002(12) 0.44618(7) 0.0202(3) Uani 1 1 d . .
C6 C 0.52971(19) 0.39855(14) 0.37568(9) 0.0252(4) Uani 1 1 d . .
H6A H 0.4992 0.4781 0.3843 0.030 Uiso 1 1 calc R U
N4 N 1.19708(16) 0.27822(13) 0.63911(8) 0.0262(3) Uani 1 1 d . .
C5 C 0.45607(18) 0.32142(15) 0.32152(9) 0.0240(3) Uani 1 1 d . .
N3 N 0.96130(15) 0.33774(12) 0.54810(8) 0.0234(3) Uani 1 1 d . .
C2 C 0.69376(17) 0.24092(14) 0.40429(9) 0.0214(3) Uani 1 1 d . .
H2 H 0.7750 0.2133 0.4326 0.026 Uiso 1 1 calc R U
O2 O 0.65813(13) 0.04886(10) 0.33625(7) 0.0248(3) Uani 1 1 d . .
H2O H 0.7261 0.0337 0.3669 0.037 Uiso 1 1 calc R U
C4 C 0.49970(18) 0.20406(14) 0.30715(9) 0.0227(3) Uani 1 1 d . .
H4A H 0.4496 0.1525 0.2695 0.027 Uiso 1 1 calc R U
C27 C 1.02500(17) -0.00466(14) 0.42748(9) 0.0191(3) Uani 1 1 d . .
C1 C 0.64866(18) 0.35775(15) 0.41705(9) 0.0240(3) Uani 1 1 d . .
C31 C 1.09465(18) 0.31624(14) 0.52116(9) 0.0218(3) Uani 1 1 d . .
C26 C 1.0585(2) -0.00787(16) 0.35276(9) 0.0268(4) Uani 1 1 d . .
H26 H 0.9814 -0.0006 0.3161 0.032 Uiso 1 1 calc R U
C34 C 0.94431(19) 0.33023(15) 0.61972(9) 0.0245(3) Uani 1 1 d . .
C3 C 0.61848(17) 0.16526(14) 0.34965(9) 0.0204(3) Uani 1 1 d . .
C33 C 1.06379(19) 0.30013(15) 0.66595(9) 0.0256(4) Uani 1 1 d . .
C28 C 0.85748(17) 0.01554(14) 0.51765(9) 0.0192(3) Uani 1 1 d . .
C32 C 1.21397(18) 0.28646(14) 0.56767(9) 0.0234(3) Uani 1 1 d . .
C36 C 1.3657(2) 0.26665(17) 0.54038(12) 0.0341(4) Uani 1 1 d . .
H36A H 1.4104 0.3428 0.5277 0.051 Uiso 1 1 calc R U
H36B H 1.3571 0.2101 0.4969 0.051 Uiso 1 1 calc R U
H36C H 1.4287 0.2342 0.5787 0.051 Uiso 1 1 calc R U
C29 C 0.70954(18) 0.03292(15) 0.53989(10) 0.0252(4) Uani 1 1 d . .
H29 H 0.6310 0.0426 0.5044 0.030 Uiso 1 1 calc R U
C30 C 0.68185(19) 0.03551(16) 0.61224(10) 0.0296(4) Uani 1 1 d . .
H30 H 0.5835 0.0468 0.6267 0.035 Uiso 1 1 calc R U
C38 C 0.7951(2) 0.35615(19) 0.64808(12) 0.0376(4) Uani 1 1 d . .
H38A H 0.7235 0.3650 0.6069 0.056 Uiso 1 1 calc R U
H38B H 0.8031 0.4303 0.6800 0.056 Uiso 1 1 calc R U
H38C H 0.7611 0.2902 0.6759 0.056 Uiso 1 1 calc R U
C35 C 1.1103(2) 0.32844(17) 0.44114(10) 0.0322(4) Uani 1 1 d . .
H35A H 1.0197 0.3609 0.4199 0.048 Uiso 1 1 calc R U
H35B H 1.1257 0.2499 0.4165 0.048 Uiso 1 1 calc R U
H35C H 1.1957 0.3825 0.4347 0.048 Uiso 1 1 calc R U
C25 C 1.2019(2) -0.02147(17) 0.33348(10) 0.0305(4) Uani 1 1 d . .
H25 H 1.2241 -0.0215 0.2835 0.037 Uiso 1 1 calc R U
C37 C 1.0520(3) 0.2928(2) 0.74671(11) 0.0420(5) Uani 1 1 d . .
H37A H 1.1431 0.2606 0.7676 0.063 Uiso 1 1 calc R U
H37B H 0.9665 0.2402 0.7553 0.063 Uiso 1 1 calc R U
H37C H 1.0388 0.3727 0.7700 0.063 Uiso 1 1 calc R U
N6 N 0.11792(14) 0.00142(12) 0.05447(7) 0.0206(3) Uani 1 1 d . .
C42 C -0.02396(17) 0.01577(14) 0.07267(9) 0.0201(3) Uani 1 1 d . .
C41 C 0.14310(17) -0.01493(14) -0.01686(9) 0.0201(3) Uani 1 1 d . .
C43 C -0.0566(2) 0.03136(17) 0.14744(10) 0.0294(4) Uani 1 1 d . .
H43 H 0.0212 0.0319 0.1846 0.035 Uiso 1 1 calc R U
C40 C 0.29131(18) -0.03214(16) -0.03859(10) 0.0276(4) Uani 1 1 d . .
H40 H 0.3710 -0.0334 -0.0026 0.033 Uiso 1 1 calc R U
C39 C 0.3179(2) -0.04664(18) -0.11098(11) 0.0338(4) Uani 1 1 d . .
H39 H 0.4166 -0.0576 -0.1249 0.041 Uiso 1 1 calc R U
C44 C -0.2002(2) 0.04567(18) 0.16622(11) 0.0349(4) Uani 1 1 d . .
H44 H -0.2216 0.0550 0.2164 0.042 Uiso 1 1 calc R U
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
C7 O4 H4O 109.5 . .
C9 O5 H5O 109.5 . .
C9 C8 C7 119.24(15) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C11 O6 H6O 109.5 . .
O4 C7 C8 115.59(15) . .
O4 C7 C12 122.79(15) . .
C8 C7 C12 121.62(15) . .
C7 C12 C11 118.01(14) . .
C7 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C11 C10 C9 119.12(14) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
O5 C9 C8 117.70(15) . .
O5 C9 C10 121.58(14) . .
C8 C9 C10 120.71(15) . .
O6 C11 C10 121.19(14) . .
O6 C11 C12 117.49(14) . .
C10 C11 C12 121.30(15) . .
C13 N1 C24 117.61(13) . .
C18 N2 C19 118.13(13) . .
N1 C13 C14 119.37(15) . .
N1 C13 C18 121.45(16) . .
C14 C13 C18 119.17(16) . .
N2 C19 C20 119.80(15) . .
N2 C19 C24 120.71(16) . .
C20 C19 C24 119.48(17) . .
N1 C24 C23 120.07(15) . .
N1 C24 C19 121.17(16) . .
C23 C24 C19 118.75(16) . .
C21 C20 C19 120.00(17) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C16 C17 C18 119.90(18) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N2 C18 C17 120.10(15) . .
N2 C18 C13 120.86(16) . .
C17 C18 C13 119.01(17) . .
C22 C23 C24 119.76(18) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C15 C14 C13 120.10(18) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.8(2) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C23 C22 C21 121.4(2) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C17 C16 C15 121.0(2) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C20 C21 C22 120.63(19) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C5 O3 H3O 109.5 . .
C1 O1 H1O 109.5 . .
C28 N5 C27 117.75(13) . .
C5 C6 C1 119.12(15) . .
C5 C6 H6A 120.4 . .
C1 C6 H6A 120.4 . .
C32 N4 C33 119.00(14) . .
O3 C5 C6 115.92(15) . .
O3 C5 C4 122.49(15) . .
C6 C5 C4 121.59(14) . .
C34 N3 C31 119.24(14) . .
C3 C2 C1 119.39(14) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C3 O2 H2O 109.5 . .
C3 C4 C5 118.12(14) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
N5 C27 C26 119.73(14) . .
N5 C27 C28 120.86(15) . 2_756
C26 C27 C28 119.41(15) . 2_756
O1 C1 C6 118.06(15) . .
O1 C1 C2 121.44(14) . .
C6 C1 C2 120.50(15) . .
N3 C31 C32 120.24(16) . .
N3 C31 C35 117.66(14) . .
C32 C31 C35 122.08(15) . .
C25 C26 C27 120.03(16) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
N3 C34 C33 120.29(15) . .
N3 C34 C38 117.89(15) . .
C33 C34 C38 121.81(17) . .
O2 C3 C4 117.64(14) . .
O2 C3 C2 121.09(14) . .
C4 C3 C2 121.27(15) . .
N4 C33 C34 120.58(16) . .
N4 C33 C37 116.82(16) . .
C34 C33 C37 122.59(17) . .
N5 C28 C29 119.54(14) . .
N5 C28 C27 121.39(15) . 2_756
C29 C28 C27 119.07(16) . 2_756
N4 C32 C31 120.64(15) . .
N4 C32 C36 117.48(15) . .
C31 C32 C36 121.86(16) . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C30 C29 C28 119.73(15) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C25 121.08(16) . 2_756
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 2_756 .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C26 C25 C30 120.63(17) . 2_756
C26 C25 H25 119.7 . .
C30 C25 H25 119.7 2_756 .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C41 N6 C42 117.77(13) . .
N6 C42 C43 119.91(14) . .
N6 C42 C41 120.69(16) . 2
C43 C42 C41 119.40(16) . 2
N6 C41 C40 119.67(14) . .
N6 C41 C42 121.53(15) . 2
C40 C41 C42 118.80(16) . 2
C44 C43 C42 120.18(16) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C39 C40 C41 119.90(16) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C39 C44 121.26(16) . 2
C40 C39 H39 119.4 . .
C44 C39 H39 119.4 2 .
C43 C44 C39 120.44(18) . 2
C43 C44 H44 119.8 . .
C39 C44 H44 119.8 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C7 1.365(2) .
O4 H4O 0.8400 .
O5 C9 1.362(2) .
O5 H5O 0.8400 .
C8 C9 1.387(2) .
C8 C7 1.389(2) .
C8 H8 0.9500 .
O6 C11 1.375(2) .
O6 H6O 0.8400 .
C7 C12 1.398(2) .
C12 C11 1.399(2) .
C12 H12 0.9500 .
C10 C11 1.392(2) .
C10 C9 1.398(2) .
C10 H10 0.9500 .
N1 C13 1.342(2) .
N1 C24 1.345(2) .
N2 C18 1.342(2) .
N2 C19 1.346(2) .
C13 C14 1.431(2) .
C13 C18 1.436(2) .
C19 C20 1.427(3) .
C19 C24 1.441(2) .
C24 C23 1.427(3) .
C20 C21 1.351(3) .
C20 H20 0.9500 .
C17 C16 1.367(3) .
C17 C18 1.428(3) .
C17 H17 0.9500 .
C23 C22 1.358(3) .
C23 H23 0.9500 .
C14 C15 1.360(3) .
C14 H14 0.9500 .
C15 C16 1.425(4) .
C15 H15 0.9500 .
C22 C21 1.434(3) .
C22 H22 0.9500 .
C16 H16 0.9500 .
C21 H21 0.9500 .
O3 C5 1.366(2) .
O3 H3O 0.8400 .
O1 C1 1.362(2) .
O1 H1O 0.8400 .
N5 C28 1.343(2) .
N5 C27 1.352(2) .
C6 C5 1.390(2) .
C6 C1 1.391(2) .
C6 H6A 0.9500 .
N4 C32 1.338(2) .
N4 C33 1.348(2) .
C5 C4 1.402(2) .
N3 C34 1.341(2) .
N3 C31 1.349(2) .
C2 C3 1.393(2) .
C2 C1 1.397(2) .
C2 H2 0.9500 .
O2 C3 1.378(2) .
O2 H2O 0.8400 .
C4 C3 1.392(2) .
C4 H4A 0.9500 .
C27 C26 1.419(2) .
C27 C28 1.435(2) 2_756
C31 C32 1.402(2) .
C31 C35 1.499(3) .
C26 C25 1.370(3) .
C26 H26 0.9500 .
C34 C33 1.401(2) .
C34 C38 1.500(3) .
C33 C37 1.500(3) .
C28 C29 1.432(2) .
C28 C27 1.436(2) 2_756
C32 C36 1.502(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C29 C30 1.363(3) .
C29 H29 0.9500 .
C30 C25 1.426(3) 2_756
C30 H30 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C25 C30 1.426(3) 2_756
C25 H25 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
N6 C41 1.342(2) .
N6 C42 1.352(2) .
C42 C43 1.419(3) .
C42 C41 1.441(2) 2
C41 C40 1.431(2) .
C41 C42 1.441(2) 2
C43 C44 1.370(3) .
C43 H43 0.9500 .
C40 C39 1.362(3) .
C40 H40 0.9500 .
C39 C44 1.427(3) 2
C39 H39 0.9500 .
C44 C39 1.427(3) 2
C44 H44 0.9500 .
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
O4 H4O N4 0.84 2.03 2.762(2) 145.1 2_766
O5 H5O N2 0.84 1.98 2.819(2) 172.5 2_565
O6 H6O N6 0.84 2.01 2.844(2) 174.1 1_565
C10 H10 N6 0.95 2.52 3.258(3) 134.7 1_565
O3 H3O N1 0.84 2.08 2.799(2) 143.6 .
O1 H1O N3 0.84 2.01 2.845(2) 172.9 .
C2 H2 N5 0.95 2.54 3.279(3) 134.3 .
O2 H2O N5 0.84 2.01 2.852(2) 174.9 .
C35 H35C O1 0.98 2.66 3.292(3) 122.7 2_766
O4 H4O N4 0.84 2.03 2.762(2) 145.1 2_766
O5 H5O N2 0.84 1.98 2.819(2) 172.5 2_565
O6 H6O N6 0.84 2.01 2.844(2) 174.1 1_565
C10 H10 N6 0.95 2.52 3.258(3) 134.7 1_565
O3 H3O N1 0.84 2.08 2.799(2) 143.6 .
O1 H1O N3 0.84 2.01 2.845(2) 172.9 .
C2 H2 N5 0.95 2.54 3.279(3) 134.3 .
O2 H2O N5 0.84 2.01 2.852(2) 174.9 .
C35 H35C O1 0.98 2.66 3.292(3) 122.7 2_766
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_4
C9 C8 C7 O4 179.80(15) . .
C9 C8 C7 C12 0.1(3) . .
O4 C7 C12 C11 -179.16(15) . .
C8 C7 C12 C11 0.5(2) . .
C7 C8 C9 O5 -179.59(16) . .
C7 C8 C9 C10 -0.7(3) . .
C11 C10 C9 O5 179.52(16) . .
C11 C10 C9 C8 0.7(3) . .
C9 C10 C11 O6 -178.38(15) . .
C9 C10 C11 C12 0.0(2) . .
C7 C12 C11 O6 177.86(14) . .
C7 C12 C11 C10 -0.6(2) . .
C24 N1 C13 C14 176.02(14) . .
C24 N1 C13 C18 -2.5(2) . .
C18 N2 C19 C20 177.35(15) . .
C18 N2 C19 C24 -2.0(2) . .
C13 N1 C24 C23 -177.57(15) . .
C13 N1 C24 C19 1.6(2) . .
N2 C19 C24 N1 0.7(2) . .
C20 C19 C24 N1 -178.69(15) . .
N2 C19 C24 C23 179.86(16) . .
C20 C19 C24 C23 0.5(2) . .
N2 C19 C20 C21 -178.93(17) . .
C24 C19 C20 C21 0.5(3) . .
C19 N2 C18 C17 -176.92(15) . .
C19 N2 C18 C13 1.2(2) . .
C16 C17 C18 N2 176.71(17) . .
C16 C17 C18 C13 -1.4(3) . .
N1 C13 C18 N2 1.2(2) . .
C14 C13 C18 N2 -177.34(15) . .
N1 C13 C18 C17 179.26(15) . .
C14 C13 C18 C17 0.8(2) . .
N1 C24 C23 C22 178.26(17) . .
C19 C24 C23 C22 -0.9(3) . .
N1 C13 C14 C15 -177.63(17) . .
C18 C13 C14 C15 0.9(3) . .
C13 C14 C15 C16 -1.9(3) . .
C24 C23 C22 C21 0.4(3) . .
C18 C17 C16 C15 0.4(3) . .
C14 C15 C16 C17 1.3(3) . .
C19 C20 C21 C22 -1.0(3) . .
C23 C22 C21 C20 0.5(3) . .
C1 C6 C5 O3 179.01(15) . .
C1 C6 C5 C4 -0.6(3) . .
O3 C5 C4 C3 -178.60(15) . .
C6 C5 C4 C3 1.0(2) . .
C28 N5 C27 C26 -178.37(14) . .
C28 N5 C27 C28 0.8(3) . 2_756
C5 C6 C1 O1 179.29(16) . .
C5 C6 C1 C2 0.1(3) . .
C3 C2 C1 O1 -179.16(15) . .
C3 C2 C1 C6 0.0(3) . .
C34 N3 C31 C32 0.0(2) . .
C34 N3 C31 C35 -178.54(15) . .
N5 C27 C26 C25 179.31(15) . .
C28 C27 C26 C25 0.1(3) 2_756 .
C31 N3 C34 C33 -0.1(2) . .
C31 N3 C34 C38 179.27(14) . .
C5 C4 C3 O2 178.46(15) . .
C5 C4 C3 C2 -0.9(2) . .
C1 C2 C3 O2 -178.93(15) . .
C1 C2 C3 C4 0.4(2) . .
C32 N4 C33 C34 0.5(2) . .
C32 N4 C33 C37 -178.46(16) . .
N3 C34 C33 N4 -0.1(2) . .
C38 C34 C33 N4 -179.46(16) . .
N3 C34 C33 C37 178.78(17) . .
C38 C34 C33 C37 -0.6(3) . .
C27 N5 C28 C29 179.03(13) . .
C27 N5 C28 C27 -0.8(3) . 2_756
C33 N4 C32 C31 -0.6(2) . .
C33 N4 C32 C36 177.41(14) . .
N3 C31 C32 N4 0.4(2) . .
C35 C31 C32 N4 178.87(15) . .
N3 C31 C32 C36 -177.53(15) . .
C35 C31 C32 C36 0.9(3) . .
N5 C28 C29 C30 178.32(15) . .
C27 C28 C29 C30 -1.8(2) 2_756 .
C28 C29 C30 C25 0.2(3) . 2_756
C27 C26 C25 C30 1.6(3) . 2_756
C41 N6 C42 C43 178.96(14) . .
C41 N6 C42 C41 -0.8(2) . 2
C42 N6 C41 C40 -179.15(13) . .
C42 N6 C41 C42 0.8(3) . 2
N6 C42 C43 C44 -179.85(15) . .
C41 C42 C43 C44 -0.1(3) 2 .
N6 C41 C40 C39 -178.83(15) . .
C42 C41 C40 C39 1.2(3) 2 .
C41 C40 C39 C44 -0.3(3) . 2
C42 C43 C44 C39 -0.8(3) . 2
