#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504812.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_4504812
loop_
_publ_author_name
'Li, Yu'
'Jiang, Long'
'Feng, Xiao-Long'
'Lu, Tong-Bu'
_publ_section_title
;
 Formation of a Decameric Water Ring in a Cryptand−Phthalic Acid
 Supramolecular Adduct
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1074
_journal_paper_doi               10.1021/cg0600445
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C68 H99.33 N8 O26.67'
_chemical_formula_weight         1455.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.714(2)
_cell_length_b                   18.508(2)
_cell_length_c                   19.115(2)
_cell_measurement_reflns_used    5641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.45
_cell_volume                     7326.2(13)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23741
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.9517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3107
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0401
_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)+(0.0552P)²+5.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                6175
_reflns_number_total             7954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600445si20060314_022356.cif
_cod_data_source_block           '[H6L][(PA)(HPA)]2.(H2O)10.66'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7326.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.26238(7) 0.30924(8) 0.36678(7) 0.0186(3) Uani 1 1 d .
H1A H 0.2803 0.2661 0.3910 0.022 Uiso 1 1 calc R
H1B H 0.2148 0.3076 0.3704 0.022 Uiso 1 1 calc R
C2 C 0.28758(7) 0.37652(8) 0.40348(7) 0.0183(3) Uani 1 1 d .
H2A H 0.2667 0.4198 0.3825 0.022 Uiso 1 1 calc R
H2B H 0.2765 0.3747 0.4536 0.022 Uiso 1 1 calc R
C3 C 0.27580(7) 0.23120(8) 0.26683(7) 0.0187(3) Uani 1 1 d .
H3A H 0.2745 0.2310 0.2150 0.022 Uiso 1 1 calc R
H3B H 0.2354 0.2088 0.2830 0.022 Uiso 1 1 calc R
C4 C 0.33329(7) 0.18667(8) 0.29307(7) 0.0191(3) Uani 1 1 d .
H4A H 0.3733 0.2039 0.2711 0.023 Uiso 1 1 calc R
H4B H 0.3386 0.1919 0.3444 0.023 Uiso 1 1 calc R
C5 C 0.74711(7) 0.36315(8) 0.32447(7) 0.0193(3) Uani 1 1 d .
H5A H 0.7560 0.3179 0.3506 0.023 Uiso 1 1 calc R
H5B H 0.7742 0.4018 0.3457 0.023 Uiso 1 1 calc R
C6 C 0.76550(7) 0.35292(8) 0.24849(7) 0.0193(3) Uani 1 1 d .
H6A H 0.7672 0.4009 0.2256 0.023 Uiso 1 1 calc R
H6B H 0.8093 0.3317 0.2473 0.023 Uiso 1 1 calc R
C7 C 0.38927(7) 0.43825(8) 0.44430(7) 0.0196(3) Uani 1 1 d .
H7A H 0.3788 0.4279 0.4936 0.024 Uiso 1 1 calc R
H7B H 0.3721 0.4867 0.4321 0.024 Uiso 1 1 calc R
C8 C 0.46129(7) 0.43686(8) 0.43562(7) 0.0182(3) Uani 1 1 d .
C9 C 0.50086(7) 0.40014(8) 0.48318(7) 0.0193(3) Uani 1 1 d .
H9 H 0.4829 0.3790 0.5236 0.023 Uiso 1 1 calc R
C10 C 0.56655(7) 0.39414(8) 0.47185(7) 0.0196(3) Uani 1 1 d .
H10 H 0.5932 0.3688 0.5047 0.024 Uiso 1 1 calc R
C11 C 0.59397(7) 0.42482(8) 0.41303(7) 0.0178(3) Uani 1 1 d .
C12 C 0.55424(7) 0.46362(8) 0.36650(8) 0.0231(3) Uani 1 1 d .
H12 H 0.5724 0.4863 0.3269 0.028 Uiso 1 1 calc R
C13 C 0.48867(7) 0.46925(8) 0.37759(8) 0.0229(3) Uani 1 1 d .
H13 H 0.4621 0.4954 0.3453 0.027 Uiso 1 1 calc R
C14 C 0.66505(7) 0.41579(8) 0.40103(7) 0.0199(3) Uani 1 1 d .
H14A H 0.6864 0.4636 0.4039 0.024 Uiso 1 1 calc R
H14B H 0.6841 0.3848 0.4383 0.024 Uiso 1 1 calc R
C15 C 0.36996(7) 0.05706(8) 0.30382(7) 0.0200(3) Uani 1 1 d .
H15A H 0.3544 0.0074 0.2940 0.024 Uiso 1 1 calc R
H15B H 0.3726 0.0630 0.3553 0.024 Uiso 1 1 calc R
C16 C 0.43693(7) 0.06499(7) 0.27521(7) 0.0178(3) Uani 1 1 d .
C17 C 0.44754(7) 0.06572(8) 0.20341(7) 0.0211(3) Uani 1 1 d .
H17 H 0.4119 0.0661 0.1712 0.025 Uiso 1 1 calc R
C18 C 0.48987(7) 0.06584(8) 0.32113(7) 0.0194(3) Uani 1 1 d .
H18 H 0.4832 0.0665 0.3701 0.023 Uiso 1 1 calc R
C19 C 0.25717(7) 0.57411(8) 0.39251(7) 0.0174(3) Uani 1 1 d .
C20 C 0.30941(7) 0.62123(8) 0.36261(7) 0.0177(3) Uani 1 1 d .
C21 C 0.32757(7) 0.68475(8) 0.39725(8) 0.0216(3) Uani 1 1 d .
H21 H 0.3066 0.6981 0.4390 0.026 Uiso 1 1 calc R
C22 C 0.37581(8) 0.72856(9) 0.37138(8) 0.0275(3) Uani 1 1 d .
H22 H 0.3877 0.7717 0.3953 0.033 Uiso 1 1 calc R
C23 C 0.40683(8) 0.70919(9) 0.31040(9) 0.0305(4) Uani 1 1 d .
H23 H 0.4402 0.7389 0.2929 0.037 Uiso 1 1 calc R
C24 C 0.38914(8) 0.64676(9) 0.27515(8) 0.0245(3) Uani 1 1 d .
H24 H 0.4102 0.6339 0.2333 0.029 Uiso 1 1 calc R
C25 C 0.34041(7) 0.60242(8) 0.30067(7) 0.0180(3) Uani 1 1 d .
C26 C 0.32517(7) 0.53412(8) 0.26027(7) 0.0164(3) Uani 1 1 d .
C27 C 0.38200(8) 0.77057(8) 0.60012(8) 0.0230(3) Uani 1 1 d .
C28 C 0.42400(7) 0.81652(8) 0.55389(7) 0.0196(3) Uani 1 1 d .
C29 C 0.38983(8) 0.86940(8) 0.51587(8) 0.0236(3) Uani 1 1 d .
H29 H 0.3443 0.8723 0.5199 0.028 Uiso 1 1 calc R
C30 C 0.42082(8) 0.91760(9) 0.47249(8) 0.0277(4) Uani 1 1 d .
H30 H 0.3968 0.9539 0.4482 0.033 Uiso 1 1 calc R
C31 C 0.48698(8) 0.91266(8) 0.46467(8) 0.0268(3) Uani 1 1 d .
H31 H 0.5087 0.9455 0.4351 0.032 Uiso 1 1 calc R
C32 C 0.52126(8) 0.85940(8) 0.50037(8) 0.0224(3) Uani 1 1 d .
H32 H 0.5664 0.8553 0.4937 0.027 Uiso 1 1 calc R
C33 C 0.49142(7) 0.81149(8) 0.54593(7) 0.0191(3) Uani 1 1 d .
C34 C 0.53700(7) 0.75976(8) 0.58334(7) 0.0204(3) Uani 1 1 d .
N1 N 0.27936(6) 0.30620(6) 0.29194(6) 0.0171(2) Uani 1 1 d .
N2 N 0.35892(6) 0.38223(6) 0.39708(6) 0.0161(2) Uani 1 1 d .
H2C H 0.3682 0.3932 0.3515 0.019 Uiso 1 1 calc R
H2D H 0.3771 0.3380 0.4073 0.019 Uiso 1 1 calc R
N3 N 0.32159(6) 0.10945(6) 0.27464(6) 0.0173(2) Uani 1 1 d .
H3C H 0.3207 0.1053 0.2267 0.021 Uiso 1 1 calc R
H3D H 0.2815 0.0966 0.2901 0.021 Uiso 1 1 calc R
N4 N 0.67765(6) 0.38260(7) 0.33107(6) 0.0171(2) Uani 1 1 d .
H4C H 0.6527 0.3418 0.3254 0.021 Uiso 1 1 calc R
H4D H 0.6660 0.4147 0.2963 0.021 Uiso 1 1 calc R
O1 O 0.26058(5) 0.56107(6) 0.45645(5) 0.0233(2) Uani 1 1 d .
O2 O 0.21379(5) 0.55048(6) 0.35021(5) 0.0222(2) Uani 1 1 d .
O3 O 0.34860(5) 0.47587(5) 0.28243(5) 0.0203(2) Uani 1 1 d .
O4 O 0.29270(5) 0.53949(5) 0.20373(5) 0.0202(2) Uani 1 1 d .
O5 O 0.52281(5) 0.73327(6) 0.64245(5) 0.0260(2) Uani 1 1 d .
O6 O 0.58979(5) 0.74665(6) 0.55547(6) 0.0244(2) Uani 1 1 d .
O7 O 0.40769(5) 0.74065(6) 0.65606(5) 0.0252(2) Uani 1 1 d .
H7 H 0.4479 0.7385 0.6521 0.038 Uiso 1 1 calc R
O8 O 0.32461(6) 0.76367(7) 0.58580(7) 0.0348(3) Uani 1 1 d .
O9 O 0.39768(7) 0.27980(7) 0.58846(7) 0.0405(3) Uani 1 1 d .
H9B H 0.4029 0.2672 0.5452 0.061 Uiso 1 1 d R
H9A H 0.4094 0.2528 0.6229 0.061 Uiso 1 1 d R
O10 O 0.19546(6) 0.45944(7) 0.53475(6) 0.0308(3) Uani 1 1 d .
H10B H 0.2191 0.4224 0.5432 0.046 Uiso 1 1 d R
H10A H 0.2217 0.4890 0.5165 0.046 Uiso 1 1 d R
O11 O 0.13623(6) 0.44229(7) 0.40039(6) 0.0326(3) Uani 1 1 d .
H11A H 0.1570 0.4784 0.3841 0.049 Uiso 1 1 d R
H11B H 0.1494 0.4358 0.4425 0.049 Uiso 1 1 d R
O12 O 0.06984(8) 0.34210(8) 0.32520(8) 0.0531(4) Uani 1 1 d .
H12B H 0.0921 0.3753 0.3467 0.080 Uiso 1 1 d R
H12A H 0.0295 0.3514 0.3325 0.080 Uiso 1 1 d R
O13 O 0.29193(6) 0.63138(6) 0.09124(6) 0.0311(3) Uani 1 1 d .
H13A H 0.3200 0.6656 0.0916 0.047 Uiso 1 1 d R
H13B H 0.3039 0.6038 0.1254 0.047 Uiso 1 1 d R
O14 O 0.06241(18) 0.38825(18) 0.19112(17) 0.0300(8) Uani 0.33 1 d P
H14D H 0.0759 0.3699 0.2306 0.045 Uiso 0.33 1 d PR
H14C H 0.0462 0.4300 0.2001 0.045 Uiso 0.33 1 d PR
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
N1 C1 C2 113.01(12) . .
N1 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N2 C2 C1 110.60(11) . .
N2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N1 C3 C4 111.74(11) . .
N1 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 108.63(11) . .
N3 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
N3 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.3 . .
N4 C5 C6 111.97(11) . .
N4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N1 C6 C5 113.85(12) 2_655 .
N1 C6 H6A 108.8 2_655 .
C5 C6 H6A 108.8 . .
N1 C6 H6B 108.8 2_655 .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 108.90(11) . .
N2 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
N2 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C9 C8 C13 119.16(14) . .
C9 C8 C7 120.54(13) . .
C13 C8 C7 120.21(13) . .
C10 C9 C8 120.24(13) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.89(13) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 118.59(13) . .
C10 C11 C14 119.79(13) . .
C12 C11 C14 121.62(13) . .
C13 C12 C11 120.49(13) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 120.58(13) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
N4 C14 C11 111.87(11) . .
N4 C14 H14A 109.2 . .
C11 C14 H14A 109.2 . .
N4 C14 H14B 109.2 . .
C11 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N3 C15 C16 114.56(11) . .
N3 C15 H15A 108.6 . .
C16 C15 H15A 108.6 . .
N3 C15 H15B 108.6 . .
C16 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
C18 C16 C17 118.79(13) . .
C18 C16 C15 119.39(13) . .
C17 C16 C15 121.62(13) . .
C18 C17 C16 120.12(13) 2_655 .
C18 C17 H17 119.9 2_655 .
C16 C17 H17 119.9 . .
C17 C18 C16 121.08(13) 2_655 .
C17 C18 H18 119.5 2_655 .
C16 C18 H18 119.5 . .
O1 C19 O2 125.43(14) . .
O1 C19 C20 117.23(12) . .
O2 C19 C20 117.33(12) . .
C21 C20 C25 119.03(14) . .
C21 C20 C19 119.56(13) . .
C25 C20 C19 121.41(12) . .
C22 C21 C20 120.75(14) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 119.92(14) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 120.09(15) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.39(15) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C20 119.80(13) . .
C24 C25 C26 117.19(13) . .
C20 C25 C26 122.98(13) . .
O3 C26 O4 123.47(13) . .
O3 C26 C25 118.22(12) . .
O4 C26 C25 118.17(12) . .
O8 C27 O7 121.02(14) . .
O8 C27 C28 119.83(14) . .
O7 C27 C28 119.12(14) . .
C29 C28 C33 118.65(13) . .
C29 C28 C27 113.86(13) . .
C33 C28 C27 127.50(13) . .
C30 C29 C28 121.64(15) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C31 C30 C29 119.70(14) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.40(14) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 121.97(15) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C32 C33 C28 118.59(13) . .
C32 C33 C34 114.58(13) . .
C28 C33 C34 126.81(13) . .
O6 C34 O5 121.71(14) . .
O6 C34 C33 117.62(13) . .
O5 C34 C33 120.60(14) . .
C3 N1 C6 110.87(11) . 2_655
C3 N1 C1 109.86(11) . .
C6 N1 C1 108.83(11) 2_655 .
C2 N2 C7 113.69(11) . .
C2 N2 H2C 108.8 . .
C7 N2 H2C 108.8 . .
C2 N2 H2D 108.8 . .
C7 N2 H2D 108.8 . .
H2C N2 H2D 107.7 . .
C4 N3 C15 115.50(11) . .
C4 N3 H3C 108.4 . .
C15 N3 H3C 108.4 . .
C4 N3 H3D 108.4 . .
C15 N3 H3D 108.4 . .
H3C N3 H3D 107.5 . .
C5 N4 C14 111.25(10) . .
C5 N4 H4C 109.4 . .
C14 N4 H4C 109.4 . .
C5 N4 H4D 109.4 . .
C14 N4 H4D 109.4 . .
H4C N4 H4D 108.0 . .
C27 O7 H7 109.5 . .
H9B O9 H9A 122.4 . .
H10B O10 H10A 102.9 . .
H11A O11 H11B 107.4 . .
H12B O12 H12A 106.7 . .
H13A O13 H13B 104.3 . .
H14D O14 H14C 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.4821(17) .
C1 C2 1.5160(19) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.4894(18) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.4700(18) .
C3 C4 1.524(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N3 1.4905(18) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N4 1.4913(18) .
C5 C6 1.5218(19) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N1 1.4750(18) 2_655
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.5029(17) .
C7 C8 1.505(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.388(2) .
C8 C13 1.393(2) .
C9 C10 1.387(2) .
C9 H9 0.9500 .
C10 C11 1.392(2) .
C10 H10 0.9500 .
C11 C12 1.397(2) .
C11 C14 1.505(2) .
C12 C13 1.383(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 N4 1.4999(17) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N3 1.4931(18) .
C15 C16 1.510(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.389(2) .
C16 C17 1.395(2) .
C17 C18 1.389(2) 2_655
C17 H17 0.9500 .
C18 C17 1.389(2) 2_655
C18 H18 0.9500 .
C19 O1 1.2464(17) .
C19 O2 1.2723(17) .
C19 C20 1.512(2) .
C20 C21 1.397(2) .
C20 C25 1.404(2) .
C21 C22 1.387(2) .
C21 H21 0.9500 .
C22 C23 1.391(2) .
C22 H22 0.9500 .
C23 C24 1.383(2) .
C23 H23 0.9500 .
C24 C25 1.398(2) .
C24 H24 0.9500 .
C25 C26 1.5108(19) .
C26 O3 1.2521(17) .
C26 O4 1.2635(17) .
C27 O8 1.220(2) .
C27 O7 1.3065(19) .
C27 C28 1.515(2) .
C28 C29 1.401(2) .
C28 C33 1.411(2) .
C29 C30 1.386(2) .
C29 H29 0.9500 .
C30 C31 1.385(2) .
C30 H30 0.9500 .
C31 C32 1.385(2) .
C31 H31 0.9500 .
C32 C33 1.397(2) .
C32 H32 0.9500 .
C33 C34 1.513(2) .
C34 O6 1.2512(18) .
C34 O5 1.2723(18) .
N1 C6 1.4750(18) 2_655
N2 H2C 0.9200 .
N2 H2D 0.9200 .
N3 H3C 0.9200 .
N3 H3D 0.9200 .
N4 H4C 0.9200 .
N4 H4D 0.9200 .
O7 H7 0.8400 .
O9 H9B 0.8673 .
O9 H9A 0.8582 .
O10 H10B 0.8561 .
O10 H10A 0.8511 .
O11 H11A 0.8581 .
O11 H11B 0.8526 .
O12 H12B 0.8657 .
O12 H12A 0.8672 .
O13 H13A 0.8597 .
O13 H13B 0.8605 .
O14 H14D 0.8667 .
O14 H14C 0.8606 .
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
O14 H14D O12 0.87 1.89 2.702(4) 155.9 .
O13 H13B O4 0.86 1.93 2.7414(15) 156.3 .
O13 H13A O9 0.86 1.90 2.7403(17) 164.5 6_565
O12 H12B O11 0.87 1.84 2.703(2) 174.5 .
O12 H12A O14 0.87 2.06 2.880(4) 156.6 2
O11 H11B O10 0.85 2.03 2.8384(17) 157.3 .
O11 H11A O2 0.86 1.90 2.7535(16) 171.9 .
O10 H10A O1 0.85 1.95 2.7732(16) 163.6 .
O10 H10B O13 0.86 2.01 2.8080(16) 154.5 6_566
O9 H9A O12 0.86 2.06 2.866(2) 156.9 7_556
O7 H7 O5 0.84 1.57 2.4085(16) 178.2 .
N4 H4D O4 0.92 2.46 3.0447(16) 121.4 2_655
N4 H4D O3 0.92 1.90 2.8158(15) 172.3 2_655
N3 H3D O4 0.92 1.87 2.7383(16) 156.4 4_545
N3 H3C O2 0.92 1.91 2.7098(15) 144.1 4_545
O9 H9B O6 0.87 1.95 2.8123(17) 171.5 5_666
N4 H4C O8 0.92 2.62 3.1399(17) 116.4 5_666
N4 H4C O7 0.92 2.01 2.8998(16) 162.3 5_666
N2 H2D O5 0.92 2.65 3.3509(16) 133.4 5_666
N2 H2D O6 0.92 1.85 2.7561(16) 169.4 5_666
N2 H2C O3 0.92 2.05 2.7983(15) 137.0 .
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
N1 C1 C2 N2 -56.77(15) .
N1 C3 C4 N3 171.69(11) .
N4 C5 C6 N1 -48.43(16) 2_655
N2 C7 C8 C9 -98.71(15) .
N2 C7 C8 C13 77.85(16) .
C13 C8 C9 C10 -1.8(2) .
C7 C8 C9 C10 174.80(13) .
C8 C9 C10 C11 0.2(2) .
C9 C10 C11 C12 1.8(2) .
C9 C10 C11 C14 -178.36(13) .
C10 C11 C12 C13 -2.1(2) .
C14 C11 C12 C13 178.00(14) .
C11 C12 C13 C8 0.6(2) .
C9 C8 C13 C12 1.4(2) .
C7 C8 C13 C12 -175.18(14) .
C10 C11 C14 N4 124.00(14) .
C12 C11 C14 N4 -56.13(18) .
N3 C15 C16 C18 132.76(13) .
N3 C15 C16 C17 -52.45(18) .
C18 C16 C17 C18 1.26(19) 2_655
C15 C16 C17 C18 -173.57(13) 2_655
C17 C16 C18 C17 -1.48(19) 2_655
C15 C16 C18 C17 173.47(14) 2_655
O1 C19 C20 C21 -46.11(19) .
O2 C19 C20 C21 134.60(14) .
O1 C19 C20 C25 133.68(14) .
O2 C19 C20 C25 -45.61(19) .
C25 C20 C21 C22 -0.5(2) .
C19 C20 C21 C22 179.31(13) .
C20 C21 C22 C23 -0.2(2) .
C21 C22 C23 C24 0.7(2) .
C22 C23 C24 C25 -0.5(2) .
C23 C24 C25 C20 -0.3(2) .
C23 C24 C25 C26 -178.34(14) .
C21 C20 C25 C24 0.7(2) .
C19 C20 C25 C24 -179.06(13) .
C21 C20 C25 C26 178.69(13) .
C19 C20 C25 C26 -1.1(2) .
C24 C25 C26 O3 99.55(16) .
C20 C25 C26 O3 -78.45(18) .
C24 C25 C26 O4 -76.28(17) .
C20 C25 C26 O4 105.71(16) .
O8 C27 C28 C29 24.5(2) .
O7 C27 C28 C29 -153.52(14) .
O8 C27 C28 C33 -155.70(15) .
O7 C27 C28 C33 26.3(2) .
C33 C28 C29 C30 -1.7(2) .
C27 C28 C29 C30 178.12(14) .
C28 C29 C30 C31 1.8(2) .
C29 C30 C31 C32 0.1(2) .
C30 C31 C32 C33 -1.9(2) .
C31 C32 C33 C28 1.9(2) .
C31 C32 C33 C34 -176.72(14) .
C29 C28 C33 C32 -0.1(2) .
C27 C28 C33 C32 -179.93(14) .
C29 C28 C33 C34 178.38(14) .
C27 C28 C33 C34 -1.5(2) .
C32 C33 C34 O6 -23.50(19) .
C28 C33 C34 O6 157.98(14) .
C32 C33 C34 O5 153.60(14) .
C28 C33 C34 O5 -24.9(2) .
C4 C3 N1 C6 164.37(11) 2_655
C4 C3 N1 C1 -75.29(14) .
C2 C1 N1 C3 158.98(12) .
C2 C1 N1 C6 -79.46(14) 2_655
C1 C2 N2 C7 -167.85(11) .
C8 C7 N2 C2 177.56(11) .
C3 C4 N3 C15 -173.26(11) .
C16 C15 N3 C4 -66.12(16) .
C6 C5 N4 C14 -161.30(12) .
C11 C14 N4 C5 -170.91(12) .
