#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510807.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_4510807
loop_
_publ_author_name
'Wang, Lian-Cheng'
'Sun, Junliang'
'Huang, Zhi-Tang'
'Zheng, Qi-Yu'
_publ_section_title
;
 Observation of a Persistent Supramolecular Synthon Involving Carboxyl
 Groups and H2O That Guides the Formation of Polycatenated Co-crystals of
 a Tritopic Carboxylic Acid and Bis(pyridyls)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1
_journal_paper_doi               10.1021/cg301015a
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'C57 H54 O6, 0.5(C10 H8 N4), 2(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C68 H74 N2 O10'
_chemical_formula_weight         1079.29
_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                 122.213(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.120(6)
_cell_length_b                   18.155(3)
_cell_length_c                   25.759(5)
_cell_measurement_reflns_used    10750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.31
_cell_volume                     12313(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24919
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0944P)²+32.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2461
_reflns_number_gt                8718
_reflns_number_total             10818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            HPB-azopy.cif
_cod_data_source_block           HPB-azopy
_cod_original_cell_volume        12314(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4510807
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
_atom_site_disorder_group
O1W O 0.11511(10) 1.41258(14) 1.19650(11) 0.0431(6) Uani 1 1 d . .
H1WA H 0.1191 1.3698 1.1873 0.052 Uiso 1 1 d R .
H1WB H 0.0842 1.4160 1.1842 0.052 Uiso 1 1 d R .
O1 O 0.09828(12) 1.27693(16) 1.07486(15) 0.0641(9) Uani 1 1 d . .
H1A H 0.0866 1.3165 1.0793 0.096 Uiso 1 1 calc R .
O2W O 0.04983(9) 0.40607(13) 1.05638(11) 0.0352(6) Uani 1 1 d . .
H2WA H 0.0434 0.4058 1.0203 0.042 Uiso 1 1 d R .
H2WB H 0.0664 0.4453 1.0702 0.042 Uiso 1 1 d R .
O2 O 0.13715(15) 1.27395(16) 1.17681(16) 0.0735(10) Uani 1 1 d . .
O3 O 0.51496(9) 0.93165(16) 1.16356(12) 0.0472(7) Uani 1 1 d . .
O4 O 0.46733(10) 0.90087(16) 1.06472(12) 0.0494(7) Uani 1 1 d . .
H4A H 0.4953 0.9039 1.0673 0.074 Uiso 1 1 calc R .
O5 O 0.15870(11) 0.53009(15) 1.18660(14) 0.0545(8) Uani 1 1 d . .
H5A H 0.1442 0.4895 1.1825 0.082 Uiso 1 1 calc R .
O6 O 0.10388(11) 0.53454(15) 1.08584(14) 0.0547(8) Uani 1 1 d . .
O7 O 0.0439(3) 0.8741(4) 0.6756(4) 0.172(3) Uani 1 1 d . .
O8 O 0.1783(3) 0.3795(6) 0.0646(4) 0.211(4) Uani 1 1 d . .
N1 N 0.02644(14) 0.39318(18) 0.93984(15) 0.0478(8) Uani 1 1 d . .
N2 N -0.01760(14) 0.3889(2) 0.7529(2) 0.0632(10) Uani 1 1 d . .
C1 C 0.22207(12) 0.97489(18) 1.12443(15) 0.0294(7) Uani 1 1 d . .
C2 C 0.26705(12) 0.97618(17) 1.12314(15) 0.0292(7) Uani 1 1 d . .
C3 C 0.29008(12) 0.90940(17) 1.12332(15) 0.0285(7) Uani 1 1 d . .
C4 C 0.26912(12) 0.84172(17) 1.12522(15) 0.0284(7) Uani 1 1 d . .
C5 C 0.22443(12) 0.84049(17) 1.12609(15) 0.0282(7) Uani 1 1 d . .
C6 C 0.20067(12) 0.90690(17) 1.12508(15) 0.0283(7) Uani 1 1 d . .
C7 C 0.19735(12) 1.04486(17) 1.12492(15) 0.0292(7) Uani 1 1 d . .
C8 C 0.19295(13) 1.06278(18) 1.17432(16) 0.0323(8) Uani 1 1 d . .
H8A H 0.2053 1.0294 1.2077 0.039 Uiso 1 1 calc R .
C9 C 0.17100(14) 1.12832(18) 1.17584(17) 0.0362(8) Uani 1 1 d . .
H9A H 0.1692 1.1402 1.2105 0.043 Uiso 1 1 calc R .
C10 C 0.15161(14) 1.17670(18) 1.12655(17) 0.0352(8) Uani 1 1 d . .
C11 C 0.15510(14) 1.15907(18) 1.07672(16) 0.0358(8) Uani 1 1 d . .
H11A H 0.1416 1.1918 1.0428 0.043 Uiso 1 1 calc R .
C12 C 0.17809(13) 1.09398(18) 1.07588(16) 0.0332(8) Uani 1 1 d . .
H12A H 0.1807 1.0828 1.0416 0.040 Uiso 1 1 calc R .
C13 C 0.12845(15) 1.24712(19) 1.12815(19) 0.0411(9) Uani 1 1 d . .
C14 C 0.28935(12) 1.04845(18) 1.12239(15) 0.0300(7) Uani 1 1 d . .
C15 C 0.30838(14) 1.09616(19) 1.17212(16) 0.0352(8) Uani 1 1 d . .
H15A H 0.3088 1.0812 1.2077 0.042 Uiso 1 1 calc R .
C16 C 0.32672(14) 1.16511(19) 1.17061(17) 0.0367(8) Uani 1 1 d . .
H16A H 0.3394 1.1967 1.2052 0.044 Uiso 1 1 calc R .
C17 C 0.32689(13) 1.18895(18) 1.11919(17) 0.0334(8) Uani 1 1 d . .
C18 C 0.30903(13) 1.14026(19) 1.07057(17) 0.0356(8) Uani 1 1 d . .
H18A H 0.3094 1.1545 1.0353 0.043 Uiso 1 1 calc R .
C19 C 0.29062(13) 1.07130(19) 1.07203(17) 0.0347(8) Uani 1 1 d . .
H19A H 0.2787 1.0392 1.0379 0.042 Uiso 1 1 calc R .
C20 C 0.34535(15) 1.26729(19) 1.1182(2) 0.0441(9) Uani 1 1 d . .
C21 C 0.3093(2) 1.3223(2) 1.1212(3) 0.0716(15) Uani 1 1 d . .
H21A H 0.2748 1.3153 1.0856 0.107 Uiso 1 1 calc R .
H21B H 0.3206 1.3726 1.1211 0.107 Uiso 1 1 calc R .
H21C H 0.3094 1.3140 1.1589 0.107 Uiso 1 1 calc R .
C22 C 0.39952(16) 1.2783(2) 1.1737(2) 0.0526(11) Uani 1 1 d . .
H22A H 0.4225 1.2435 1.1714 0.079 Uiso 1 1 calc R .
H22B H 0.4000 1.2698 1.2116 0.079 Uiso 1 1 calc R .
H22C H 0.4106 1.3288 1.1736 0.079 Uiso 1 1 calc R .
C23 C 0.34542(18) 1.2820(2) 1.0601(2) 0.0565(11) Uani 1 1 d . .
H23A H 0.3110 1.2754 1.0242 0.085 Uiso 1 1 calc R .
H23B H 0.3685 1.2474 1.0578 0.085 Uiso 1 1 calc R .
H23C H 0.3567 1.3326 1.0609 0.085 Uiso 1 1 calc R .
C24 C 0.33778(12) 0.91105(17) 1.12166(15) 0.0277(7) Uani 1 1 d . .
C25 C 0.38341(13) 0.9336(2) 1.17247(16) 0.0398(9) Uani 1 1 d . .
H25A H 0.3846 0.9492 1.2084 0.048 Uiso 1 1 calc R .
C26 C 0.42739(13) 0.9337(2) 1.17120(17) 0.0427(9) Uani 1 1 d . .
H26A H 0.4586 0.9480 1.2067 0.051 Uiso 1 1 calc R .
C27 C 0.42638(12) 0.91305(18) 1.11897(16) 0.0308(7) Uani 1 1 d . .
C28 C 0.38060(14) 0.8919(2) 1.06810(18) 0.0438(9) Uani 1 1 d . .
H28A H 0.3790 0.8785 1.0314 0.053 Uiso 1 1 calc R .
C29 C 0.33715(14) 0.8899(2) 1.06997(18) 0.0433(9) Uani 1 1 d . .
H29A H 0.3062 0.8736 1.0349 0.052 Uiso 1 1 calc R .
C30 C 0.47368(13) 0.91632(18) 1.11812(16) 0.0329(8) Uani 1 1 d . .
C31 C 0.29432(12) 0.77152(17) 1.12634(16) 0.0299(7) Uani 1 1 d . .
C32 C 0.34043(14) 0.7509(2) 1.17625(18) 0.0432(9) Uani 1 1 d . .
H32A H 0.3565 0.7812 1.2118 0.052 Uiso 1 1 calc R .
C33 C 0.36382(16) 0.6865(2) 1.1754(2) 0.0584(12) Uani 1 1 d . .
H33A H 0.3955 0.6733 1.2108 0.070 Uiso 1 1 calc R .
C34 C 0.34249(15) 0.6406(2) 1.1246(2) 0.0501(11) Uani 1 1 d . .
C35 C 0.29584(15) 0.6608(2) 1.0755(2) 0.0503(11) Uani 1 1 d . .
H35A H 0.2796 0.6301 1.0402 0.060 Uiso 1 1 calc R .
C36 C 0.27201(14) 0.7247(2) 1.07613(17) 0.0400(9) Uani 1 1 d . .
H36A H 0.2396 0.7367 1.0414 0.048 Uiso 1 1 calc R .
C37 C 0.3705(2) 0.5747(4) 0.1178(3) 0.0420(18) Uani 0.686(12) 1 d PDU 1
C38 C 0.3881(4) 0.5262(5) 0.1745(4) 0.081(3) Uani 0.686(12) 1 d PDU 1
H38A H 0.4089 0.5556 0.2117 0.122 Uiso 0.686(12) 1 calc PR 1
H38B H 0.4082 0.4850 0.1740 0.122 Uiso 0.686(12) 1 calc PR 1
H38C H 0.3584 0.5072 0.1739 0.122 Uiso 0.686(12) 1 calc PR 1
C39 C 0.3387(4) 0.5278(5) 0.0616(5) 0.068(3) Uani 0.686(12) 1 d PDU 1
H39A H 0.3595 0.4877 0.0610 0.102 Uiso 0.686(12) 1 calc PR 1
H39B H 0.3258 0.5581 0.0247 0.102 Uiso 0.686(12) 1 calc PR 1
H39C H 0.3100 0.5071 0.0626 0.102 Uiso 0.686(12) 1 calc PR 1
C40 C 0.4170(3) 0.6023(4) 0.1190(6) 0.091(3) Uani 0.686(12) 1 d PDU 1
H40A H 0.4375 0.6330 0.1554 0.136 Uiso 0.686(12) 1 calc PR 1
H40B H 0.4064 0.6315 0.0820 0.136 Uiso 0.686(12) 1 calc PR 1
H40C H 0.4373 0.5602 0.1203 0.136 Uiso 0.686(12) 1 calc PR 1
C37' C 0.3709(6) 0.5657(10) 0.1457(9) 0.063(5) Uani 0.314(12) 1 d PDU 2
C38' C 0.3663(9) 0.5161(10) 0.1905(9) 0.082(6) Uani 0.314(12) 1 d PDU 2
H38D H 0.3791 0.5423 0.2293 0.122 Uiso 0.314(12) 1 calc PR 2
H38E H 0.3863 0.4712 0.1979 0.122 Uiso 0.314(12) 1 calc PR 2
H38F H 0.3306 0.5030 0.1729 0.122 Uiso 0.314(12) 1 calc PR 2
C39' C 0.3499(10) 0.5212(14) 0.0879(10) 0.071(7) Uani 0.314(12) 1 d PDU 2
H39D H 0.3525 0.5496 0.0574 0.107 Uiso 0.314(12) 1 calc PR 2
H39E H 0.3142 0.5094 0.0717 0.107 Uiso 0.314(12) 1 calc PR 2
H39F H 0.3693 0.4754 0.0969 0.107 Uiso 0.314(12) 1 calc PR 2
C40' C 0.4279(6) 0.5767(12) 0.1737(12) 0.097(7) Uani 0.314(12) 1 d PDU 2
H40D H 0.4422 0.6044 0.2121 0.146 Uiso 0.314(12) 1 calc PR 2
H40E H 0.4333 0.6040 0.1449 0.146 Uiso 0.314(12) 1 calc PR 2
H40F H 0.4446 0.5285 0.1821 0.146 Uiso 0.314(12) 1 calc PR 2
C41 C 0.20229(12) 0.76857(17) 1.12827(16) 0.0298(7) Uani 1 1 d . .
C42 C 0.22629(13) 0.72578(18) 1.18118(16) 0.0336(8) Uani 1 1 d . .
H42A H 0.2573 0.7422 1.2160 0.040 Uiso 1 1 calc R .
C43 C 0.20542(13) 0.65929(18) 1.18376(17) 0.0351(8) Uani 1 1 d . .
H43A H 0.2220 0.6310 1.2204 0.042 Uiso 1 1 calc R .
C44 C 0.16048(13) 0.63393(18) 1.13295(16) 0.0323(8) Uani 1 1 d . .
C45 C 0.13592(13) 0.67667(18) 1.07996(16) 0.0327(8) Uani 1 1 d . .
H45A H 0.1050 0.6600 1.0451 0.039 Uiso 1 1 calc R .
C46 C 0.15661(13) 0.74368(18) 1.07808(15) 0.0316(7) Uani 1 1 d . .
H46A H 0.1393 0.7729 1.0420 0.038 Uiso 1 1 calc R .
C47 C 0.13888(13) 0.56150(18) 1.13389(17) 0.0334(8) Uani 1 1 d . .
C48 C 0.15192(12) 0.90469(16) 1.12359(15) 0.0274(7) Uani 1 1 d . .
C49 C 0.14932(13) 0.87477(19) 1.17142(16) 0.0357(8) Uani 1 1 d . .
H49A H 0.1793 0.8563 1.2066 0.043 Uiso 1 1 calc R .
C50 C 0.10375(14) 0.8715(2) 1.16861(17) 0.0389(8) Uani 1 1 d . .
H50A H 0.1032 0.8506 1.2021 0.047 Uiso 1 1 calc R .
C51 C 0.05888(13) 0.89748(18) 1.11863(17) 0.0348(8) Uani 1 1 d . .
C52 C 0.06181(13) 0.9281(2) 1.07145(17) 0.0379(8) Uani 1 1 d . .
H52A H 0.0318 0.9469 1.0365 0.046 Uiso 1 1 calc R .
C53 C 0.10739(13) 0.93206(19) 1.07388(16) 0.0352(8) Uani 1 1 d . .
H53A H 0.1080 0.9540 1.0408 0.042 Uiso 1 1 calc R .
C54 C 0.00865(14) 0.8895(2) 1.1159(2) 0.0447(10) Uani 1 1 d . .
C55 C -0.0044(2) 0.8064(3) 1.1102(3) 0.092(2) Uani 1 1 d . .
H55A H 0.0233 0.7800 1.1454 0.138 Uiso 1 1 calc R .
H55B H -0.0087 0.7871 1.0722 0.138 Uiso 1 1 calc R .
H55C H -0.0359 0.7996 1.1095 0.138 Uiso 1 1 calc R .
C56 C -0.03450(16) 0.9299(3) 1.0616(2) 0.0690(14) Uani 1 1 d . .
H56A H -0.0265 0.9825 1.0649 0.104 Uiso 1 1 calc R .
H56B H -0.0659 0.9228 1.0613 0.104 Uiso 1 1 calc R .
H56C H -0.0390 0.9104 1.0235 0.104 Uiso 1 1 calc R .
C57 C 0.01419(18) 0.9190(3) 1.1741(2) 0.0642(13) Uani 1 1 d . .
H57A H 0.0225 0.9715 1.1781 0.096 Uiso 1 1 calc R .
H57B H 0.0414 0.8923 1.2095 0.096 Uiso 1 1 calc R .
H57C H -0.0178 0.9121 1.1724 0.096 Uiso 1 1 calc R .
C58 C -0.02069(17) 0.3853(2) 0.8926(2) 0.0544(11) Uani 1 1 d . .
H58A H -0.0468 0.3801 0.9010 0.065 Uiso 1 1 calc R .
C59 C -0.03438(19) 0.3841(2) 0.8327(2) 0.0583(12) Uani 1 1 d . .
H59A H -0.0691 0.3796 0.8007 0.070 Uiso 1 1 calc R .
C60 C 0.00222(18) 0.3893(2) 0.81984(18) 0.0495(11) Uani 1 1 d . .
C61 C 0.05257(18) 0.3959(2) 0.8679(2) 0.0541(11) Uani 1 1 d . .
H61A H 0.0793 0.3987 0.8604 0.065 Uiso 1 1 calc R .
C62 C 0.06264(17) 0.3982(2) 0.92752(19) 0.0520(10) Uani 1 1 d . .
H62A H 0.0968 0.4036 0.9607 0.062 Uiso 1 1 calc R .
C63 C 0.0146(4) 0.7596(5) 0.6659(7) 0.254(9) Uani 1 1 d . .
H63A H 0.0300 0.7680 0.7100 0.380 Uiso 1 1 calc R .
H63B H 0.0306 0.7168 0.6598 0.380 Uiso 1 1 calc R .
H63C H -0.0218 0.7506 0.6465 0.380 Uiso 1 1 calc R .
C64 C 0.0220(4) 0.8213(7) 0.6398(6) 0.169(5) Uani 1 1 d . .
C65 C 0.0034(6) 0.8258(12) 0.5745(5) 0.381(17) Uani 1 1 d . .
H65A H 0.0129 0.8734 0.5657 0.572 Uiso 1 1 calc R .
H65B H -0.0337 0.8210 0.5505 0.572 Uiso 1 1 calc R .
H65C H 0.0183 0.7860 0.5635 0.572 Uiso 1 1 calc R .
C66 C 0.2283(4) 0.4019(6) 0.1651(4) 0.154(4) Uani 1 1 d . .
H66A H 0.2155 0.3522 0.1643 0.232 Uiso 1 1 calc R .
H66B H 0.2177 0.4354 0.1861 0.232 Uiso 1 1 calc R .
H66C H 0.2654 0.4008 0.1870 0.232 Uiso 1 1 calc R .
C67 C 0.2079(3) 0.4270(7) 0.1033(4) 0.154(5) Uani 1 1 d . .
C68 C 0.2162(6) 0.4889(7) 0.0833(9) 0.307(13) Uani 1 1 d . .
H68A H 0.1972 0.4885 0.0383 0.460 Uiso 1 1 calc R .
H68B H 0.2526 0.4936 0.0993 0.460 Uiso 1 1 calc R .
H68C H 0.2052 0.5308 0.0974 0.460 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
H1WA O1W H1WB 105.8 . .
C13 O1 H1A 109.5 . .
H2WA O2W H2WB 101.8 . .
C30 O4 H4A 109.5 . .
C47 O5 H5A 109.5 . .
C58 N1 C62 117.1(4) . .
N2 N2 C60 107.8(5) 2_556 .
C6 C1 C2 119.6(3) . .
C6 C1 C7 119.9(3) . .
C2 C1 C7 120.5(3) . .
C3 C2 C1 119.6(3) . .
C3 C2 C14 121.3(3) . .
C1 C2 C14 119.2(3) . .
C4 C3 C2 120.6(3) . .
C4 C3 C24 120.1(3) . .
C2 C3 C24 119.4(3) . .
C5 C4 C3 119.8(3) . .
C5 C4 C31 120.2(3) . .
C3 C4 C31 120.0(3) . .
C4 C5 C6 120.1(3) . .
C4 C5 C41 119.8(3) . .
C6 C5 C41 120.1(3) . .
C1 C6 C5 120.3(3) . .
C1 C6 C48 120.2(3) . .
C5 C6 C48 119.5(3) . .
C8 C7 C12 118.4(3) . .
C8 C7 C1 120.7(3) . .
C12 C7 C1 120.9(3) . .
C9 C8 C7 121.3(3) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 119.4(3) . .
C11 C10 C13 120.4(3) . .
C9 C10 C13 120.1(3) . .
C10 C11 C12 120.5(3) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C11 C12 C7 120.5(3) . .
C11 C12 H12A 119.8 . .
C7 C12 H12A 119.8 . .
O2 C13 O1 123.6(4) . .
O2 C13 C10 121.6(4) . .
O1 C13 C10 114.8(3) . .
C19 C14 C15 117.8(3) . .
C19 C14 C2 121.5(3) . .
C15 C14 C2 120.6(3) . .
C16 C15 C14 121.1(3) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C15 C16 C17 121.1(3) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C18 C17 C16 117.2(3) . .
C18 C17 C20 123.3(3) . .
C16 C17 C20 119.5(3) . .
C17 C18 C19 121.7(3) . .
C17 C18 H18A 119.2 . .
C19 C18 H18A 119.2 . .
C14 C19 C18 121.0(3) . .
C14 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C23 C20 C21 108.7(4) . .
C23 C20 C22 108.5(3) . .
C21 C20 C22 109.7(4) . .
C23 C20 C17 112.0(3) . .
C21 C20 C17 108.1(3) . .
C22 C20 C17 109.8(3) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C29 C24 C25 118.4(3) . .
C29 C24 C3 121.0(3) . .
C25 C24 C3 120.5(3) . .
C24 C25 C26 120.4(3) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C27 C26 C25 120.9(3) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C28 C27 C26 118.5(3) . .
C28 C27 C30 121.8(3) . .
C26 C27 C30 119.7(3) . .
C29 C28 C27 120.6(3) . .
C29 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C24 C29 C28 121.2(3) . .
C24 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
O3 C30 O4 123.1(3) . .
O3 C30 C27 122.6(3) . .
O4 C30 C27 114.2(3) . .
C32 C31 C36 117.4(3) . .
C32 C31 C4 121.9(3) . .
C36 C31 C4 120.7(3) . .
C31 C32 C33 120.8(4) . .
C31 C32 H32A 119.6 . .
C33 C32 H32A 119.6 . .
C32 C33 C34 122.1(4) . .
C32 C33 H33A 118.9 . .
C34 C33 H33A 118.9 . .
C35 C34 C33 116.7(4) . .
C35 C34 C37 119.0(4) . 1_556
C33 C34 C37 123.9(4) . 1_556
C35 C34 C37' 132.9(7) . 1_556
C33 C34 C37' 107.4(8) . 1_556
C37 C34 C37' 27.4(6) 1_556 1_556
C34 C35 C36 121.5(4) . .
C34 C35 H35A 119.2 . .
C36 C35 H35A 119.2 . .
C35 C36 C31 121.4(4) . .
C35 C36 H36A 119.3 . .
C31 C36 H36A 119.3 . .
C39 C37 C40 109.8(7) . .
C39 C37 C38 107.9(7) . .
C40 C37 C38 108.5(7) . .
C39 C37 C34 115.1(6) . 1_554
C40 C37 C34 109.4(5) . 1_554
C38 C37 C34 105.8(5) . 1_554
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39' C37' C38' 105.3(16) . .
C39' C37' C40' 108.6(17) . .
C38' C37' C40' 105.8(18) . .
C39' C37' C34 104.9(15) . 1_554
C38' C37' C34 121.1(13) . 1_554
C40' C37' C34 110.5(13) . 1_554
C37' C38' H38D 109.5 . .
C37' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37' C39' H39D 109.5 . .
C37' C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37' C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37' C40' H40D 109.5 . .
C37' C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37' C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
C42 C41 C46 118.6(3) . .
C42 C41 C5 120.6(3) . .
C46 C41 C5 120.9(3) . .
C43 C42 C41 120.8(3) . .
C43 C42 H42A 119.6 . .
C41 C42 H42A 119.6 . .
C42 C43 C44 120.3(3) . .
C42 C43 H43A 119.8 . .
C44 C43 H43A 119.8 . .
C43 C44 C45 119.3(3) . .
C43 C44 C47 121.1(3) . .
C45 C44 C47 119.6(3) . .
C46 C45 C44 120.0(3) . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C45 C46 C41 121.0(3) . .
C45 C46 H46A 119.5 . .
C41 C46 H46A 119.5 . .
O6 C47 O5 123.6(3) . .
O6 C47 C44 120.1(3) . .
O5 C47 C44 116.3(3) . .
C53 C48 C49 117.3(3) . .
C53 C48 C6 121.0(3) . .
C49 C48 C6 121.7(3) . .
C50 C49 C48 121.0(3) . .
C50 C49 H49A 119.5 . .
C48 C49 H49A 119.5 . .
C49 C50 C51 122.2(3) . .
C49 C50 H50A 118.9 . .
C51 C50 H50A 118.9 . .
C52 C51 C50 116.6(3) . .
C52 C51 C54 122.7(3) . .
C50 C51 C54 120.6(3) . .
C51 C52 C53 121.7(3) . .
C51 C52 H52A 119.1 . .
C53 C52 H52A 119.1 . .
C48 C53 C52 121.2(3) . .
C48 C53 H53A 119.4 . .
C52 C53 H53A 119.4 . .
C57 C54 C56 108.7(4) . .
C57 C54 C51 110.3(3) . .
C56 C54 C51 112.1(3) . .
C57 C54 C55 108.9(4) . .
C56 C54 C55 109.0(4) . .
C51 C54 C55 107.8(3) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N1 C58 C59 124.5(4) . .
N1 C58 H58A 117.8 . .
C59 C58 H58A 117.8 . .
C60 C59 C58 118.8(4) . .
C60 C59 H59A 120.6 . .
C58 C59 H59A 120.6 . .
C59 C60 C61 119.0(4) . .
C59 C60 N2 113.7(4) . .
C61 C60 N2 127.3(4) . .
C60 C61 C62 117.9(4) . .
C60 C61 H61A 121.0 . .
C62 C61 H61A 121.0 . .
N1 C62 C61 122.7(4) . .
N1 C62 H62A 118.7 . .
C61 C62 H62A 118.7 . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O7 C64 C63 115.3(14) . .
O7 C64 C65 122.1(16) . .
C63 C64 C65 122.6(14) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C67 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O8 C67 C68 118.9(14) . .
O8 C67 C66 111.2(14) . .
C68 C67 C66 129.9(13) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WA 0.8400 .
O1W H1WB 0.8401 .
O1 C13 1.298(5) .
O1 H1A 0.8400 .
O2W H2WA 0.8400 .
O2W H2WB 0.8400 .
O2 C13 1.233(5) .
O3 C30 1.223(4) .
O4 C30 1.312(4) .
O4 H4A 0.8400 .
O5 C47 1.287(4) .
O5 H5A 0.8400 .
O6 C47 1.233(4) .
O7 C64 1.251(11) .
O8 C67 1.268(11) .
N1 C58 1.322(5) .
N1 C62 1.327(5) .
N2 N2 1.181(7) 2_556
N2 C60 1.491(6) .
C1 C6 1.407(4) .
C1 C2 1.418(5) .
C1 C7 1.489(4) .
C2 C3 1.407(4) .
C2 C14 1.489(4) .
C3 C4 1.404(4) .
C3 C24 1.508(4) .
C4 C5 1.403(4) .
C4 C31 1.489(4) .
C5 C6 1.407(4) .
C5 C41 1.491(4) .
C6 C48 1.498(4) .
C7 C8 1.389(5) .
C7 C12 1.394(5) .
C8 C9 1.383(5) .
C8 H8A 0.9500 .
C9 C10 1.390(5) .
C9 H9A 0.9500 .
C10 C11 1.382(5) .
C10 C13 1.479(5) .
C11 C12 1.388(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C14 C19 1.383(5) .
C14 C15 1.390(5) .
C15 C16 1.385(5) .
C15 H15A 0.9500 .
C16 C17 1.396(5) .
C16 H16A 0.9500 .
C17 C18 1.384(5) .
C17 C20 1.539(5) .
C18 C19 1.386(5) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C23 1.521(6) .
C20 C21 1.534(6) .
C20 C22 1.535(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C29 1.376(5) .
C24 C25 1.384(5) .
C25 C26 1.387(5) .
C25 H25A 0.9500 .
C26 C27 1.381(5) .
C26 H26A 0.9500 .
C27 C28 1.380(5) .
C27 C30 1.485(5) .
C28 C29 1.379(5) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C31 C32 1.373(5) .
C31 C36 1.386(5) .
C32 C33 1.384(5) .
C32 H32A 0.9500 .
C33 C34 1.386(6) .
C33 H33A 0.9500 .
C34 C35 1.373(6) .
C34 C37 1.545(7) 1_556
C34 C37' 1.55(2) 1_556
C35 C36 1.382(5) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C39 1.508(9) .
C37 C40 1.516(9) .
C37 C38 1.535(9) .
C37 C34 1.545(7) 1_554
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C37' C39' 1.504(14) .
C37' C38' 1.527(14) .
C37' C40' 1.530(14) .
C37' C34 1.55(2) 1_554
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
C41 C42 1.391(5) .
C41 C46 1.392(5) .
C42 C43 1.389(5) .
C42 H42A 0.9500 .
C43 C44 1.389(5) .
C43 H43A 0.9500 .
C44 C45 1.392(5) .
C44 C47 1.483(5) .
C45 C46 1.389(5) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C48 C53 1.384(5) .
C48 C49 1.388(5) .
C49 C50 1.382(5) .
C49 H49A 0.9500 .
C50 C51 1.384(5) .
C50 H50A 0.9500 .
C51 C52 1.383(5) .
C51 C54 1.534(5) .
C52 C53 1.388(5) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 C57 1.513(6) .
C54 C56 1.515(6) .
C54 C55 1.548(6) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.365(6) .
C58 H58A 0.9500 .
C59 C60 1.349(6) .
C59 H59A 0.9500 .
C60 C61 1.391(6) .
C61 C62 1.394(6) .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
C63 C64 1.387(17) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.460(15) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.437(13) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.321(16) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 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
O1W H1WA O2 0.84 1.89 2.726(4) 171.9 .
O1W H1WB O3 0.84 1.94 2.781(4) 173.5 3_455
O1 H1A O2W 0.84 1.89 2.689(4) 157.7 1_565
O2W H2WA N1 0.84 1.86 2.696(4) 172.8 .
O2W H2WB O6 0.84 1.91 2.736(4) 167.8 .
O4 H4A O2W 0.84 1.86 2.690(3) 168.5 3
O5 H5A O1W 0.84 1.80 2.613(4) 161.4 1_545
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
C6 C1 C2 C3 -0.8(5) . .
C7 C1 C2 C3 179.4(3) . .
C6 C1 C2 C14 179.9(3) . .
C7 C1 C2 C14 0.1(5) . .
C1 C2 C3 C4 -0.5(5) . .
C14 C2 C3 C4 178.8(3) . .
C1 C2 C3 C24 179.7(3) . .
C14 C2 C3 C24 -1.0(5) . .
C2 C3 C4 C5 0.9(5) . .
C24 C3 C4 C5 -179.3(3) . .
C2 C3 C4 C31 -179.1(3) . .
C24 C3 C4 C31 0.7(5) . .
C3 C4 C5 C6 0.0(5) . .
C31 C4 C5 C6 179.9(3) . .
C3 C4 C5 C41 -179.8(3) . .
C31 C4 C5 C41 0.1(5) . .
C2 C1 C6 C5 1.7(5) . .
C7 C1 C6 C5 -178.5(3) . .
C2 C1 C6 C48 -177.3(3) . .
C7 C1 C6 C48 2.6(5) . .
C4 C5 C6 C1 -1.3(5) . .
C41 C5 C6 C1 178.5(3) . .
C4 C5 C6 C48 177.7(3) . .
C41 C5 C6 C48 -2.5(5) . .
C6 C1 C7 C8 62.9(4) . .
C2 C1 C7 C8 -117.2(4) . .
C6 C1 C7 C12 -117.1(4) . .
C2 C1 C7 C12 62.7(4) . .
C12 C7 C8 C9 -1.3(5) . .
C1 C7 C8 C9 178.7(3) . .
C7 C8 C9 C10 1.8(5) . .
C8 C9 C10 C11 -0.8(5) . .
C8 C9 C10 C13 -179.5(3) . .
C9 C10 C11 C12 -0.5(5) . .
C13 C10 C11 C12 178.2(3) . .
C10 C11 C12 C7 1.0(5) . .
C8 C7 C12 C11 -0.1(5) . .
C1 C7 C12 C11 180.0(3) . .
C11 C10 C13 O2 -159.3(4) . .
C9 C10 C13 O2 19.4(6) . .
C11 C10 C13 O1 21.6(5) . .
C9 C10 C13 O1 -159.7(4) . .
C3 C2 C14 C19 67.5(5) . .
C1 C2 C14 C19 -113.3(4) . .
C3 C2 C14 C15 -114.3(4) . .
C1 C2 C14 C15 64.9(4) . .
C19 C14 C15 C16 1.7(5) . .
C2 C14 C15 C16 -176.5(3) . .
C14 C15 C16 C17 -0.2(5) . .
C15 C16 C17 C18 -1.4(5) . .
C15 C16 C17 C20 177.2(3) . .
C16 C17 C18 C19 1.4(5) . .
C20 C17 C18 C19 -177.1(3) . .
C15 C14 C19 C18 -1.7(5) . .
C2 C14 C19 C18 176.6(3) . .
C17 C18 C19 C14 0.1(5) . .
C18 C17 C20 C23 -4.5(5) . .
C16 C17 C20 C23 177.0(3) . .
C18 C17 C20 C21 115.2(4) . .
C16 C17 C20 C21 -63.3(5) . .
C18 C17 C20 C22 -125.1(4) . .
C16 C17 C20 C22 56.4(4) . .
C4 C3 C24 C29 71.4(4) . .
C2 C3 C24 C29 -108.8(4) . .
C4 C3 C24 C25 -108.2(4) . .
C2 C3 C24 C25 71.6(4) . .
C29 C24 C25 C26 -1.0(6) . .
C3 C24 C25 C26 178.7(3) . .
C24 C25 C26 C27 1.6(6) . .
C25 C26 C27 C28 -0.5(6) . .
C25 C26 C27 C30 177.7(3) . .
C26 C27 C28 C29 -1.3(6) . .
C30 C27 C28 C29 -179.5(4) . .
C25 C24 C29 C28 -0.9(6) . .
C3 C24 C29 C28 179.5(3) . .
C27 C28 C29 C24 2.0(6) . .
C28 C27 C30 O3 -176.5(4) . .
C26 C27 C30 O3 5.4(5) . .
C28 C27 C30 O4 3.0(5) . .
C26 C27 C30 O4 -175.1(3) . .
C5 C4 C31 C32 -111.2(4) . .
C3 C4 C31 C32 68.8(5) . .
C5 C4 C31 C36 69.6(4) . .
C3 C4 C31 C36 -110.4(4) . .
C36 C31 C32 C33 1.3(6) . .
C4 C31 C32 C33 -177.9(4) . .
C31 C32 C33 C34 0.8(7) . .
C32 C33 C34 C35 -2.2(7) . .
C32 C33 C34 C37 170.5(5) . 1_556
C32 C33 C34 C37' -165.1(8) . 1_556
C33 C34 C35 C36 1.6(7) . .
C37 C34 C35 C36 -171.5(5) 1_556 .
C37' C34 C35 C36 159.1(11) 1_556 .
C34 C35 C36 C31 0.4(6) . .
C32 C31 C36 C35 -1.9(6) . .
C4 C31 C36 C35 177.4(3) . .
C4 C5 C41 C42 70.7(4) . .
C6 C5 C41 C42 -109.1(4) . .
C4 C5 C41 C46 -110.9(4) . .
C6 C5 C41 C46 69.3(4) . .
C46 C41 C42 C43 0.6(5) . .
C5 C41 C42 C43 179.0(3) . .
C41 C42 C43 C44 1.0(5) . .
C42 C43 C44 C45 -1.6(5) . .
C42 C43 C44 C47 177.2(3) . .
C43 C44 C45 C46 0.6(5) . .
C47 C44 C45 C46 -178.2(3) . .
C44 C45 C46 C41 1.1(5) . .
C42 C41 C46 C45 -1.7(5) . .
C5 C41 C46 C45 179.9(3) . .
C43 C44 C47 O6 -168.3(3) . .
C45 C44 C47 O6 10.5(5) . .
C43 C44 C47 O5 11.7(5) . .
C45 C44 C47 O5 -169.6(3) . .
C1 C6 C48 C53 62.8(4) . .
C5 C6 C48 C53 -116.1(4) . .
C1 C6 C48 C49 -117.7(4) . .
C5 C6 C48 C49 63.4(4) . .
C53 C48 C49 C50 1.2(5) . .
C6 C48 C49 C50 -178.3(3) . .
C48 C49 C50 C51 0.0(6) . .
C49 C50 C51 C52 -0.8(6) . .
C49 C50 C51 C54 177.1(3) . .
C50 C51 C52 C53 0.4(5) . .
C54 C51 C52 C53 -177.4(3) . .
C49 C48 C53 C52 -1.5(5) . .
C6 C48 C53 C52 178.0(3) . .
C51 C52 C53 C48 0.7(6) . .
C52 C51 C54 C57 -130.8(4) . .
C50 C51 C54 C57 51.5(5) . .
C52 C51 C54 C56 -9.5(5) . .
C50 C51 C54 C56 172.7(4) . .
C52 C51 C54 C55 110.5(5) . .
C50 C51 C54 C55 -67.3(5) . .
C62 N1 C58 C59 -1.9(6) . .
N1 C58 C59 C60 1.8(7) . .
C58 C59 C60 C61 -0.1(6) . .
C58 C59 C60 N2 -178.8(4) . .
N2 N2 C60 C59 -175.6(3) 2_556 .
N2 N2 C60 C61 5.9(4) 2_556 .
C59 C60 C61 C62 -1.2(6) . .
N2 C60 C61 C62 177.2(4) . .
C58 N1 C62 C61 0.3(6) . .
C60 C61 C62 N1 1.2(6) . .
