#------------------------------------------------------------------------------
#$Date: 2019-11-16 05:02:29 +0200 (Sat, 16 Nov 2019) $
#$Revision: 227930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701958.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_7701958
loop_
_publ_author_name
'Kan, Wei-Qiu'
'He, Yuan-Chun'
'Wen, Shizheng'
'Zhao, Pu Su'
_publ_section_title
;
 A series of host-guest coordination polymers containing viologens:
 syntheses, crystal Structures, thermo/photochromism and influence factors
 of the thermo/photochromic behaviors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03929E
_journal_year                    2019
_chemical_formula_moiety         'C29 H24 N O7,1.25(H2 O)'
_chemical_formula_sum            'C29 H26.5 N O8.25'
_chemical_formula_weight         521.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.091(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.496(2)
_cell_length_b                   14.212(2)
_cell_length_c                   25.162(4)
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4253
_cell_measurement_theta_min      2.2754
_cell_volume                     5103.6(13)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29447
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0770
_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)+(0.0712P)²+18.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3078
_reflns_number_total             4571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03929e2.cif
_cod_data_source_block           compound-7
_cod_original_cell_volume        5103.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H26.50 N O8.25'
_cod_database_code               7701958
_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   0.974
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8252(2) 0.3584(3) 0.18205(13) 0.0357(9) Uani 1 1 d . . . . .
C2 C 0.7352(2) 0.3967(3) 0.14925(13) 0.0321(8) Uani 1 1 d . . . . .
C3 C 0.7042(3) 0.4836(3) 0.16366(14) 0.0363(9) Uani 1 1 d . . . . .
H3 H 0.7429 0.5199 0.1891 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6158(3) 0.5178(3) 0.14070(15) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.5955 0.5763 0.1506 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5589(3) 0.4627(3) 0.10265(17) 0.0502(11) Uani 1 1 d . . . . .
H5 H 0.4988 0.4831 0.0882 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5909(2) 0.3780(3) 0.08627(16) 0.0495(12) Uani 1 1 d . . . . .
H6 H 0.5527 0.3434 0.0597 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6794(2) 0.3429(3) 0.10854(14) 0.0366(9) Uani 1 1 d . . . . .
C8 C 0.7126(2) 0.2547(3) 0.08643(14) 0.0367(9) Uani 1 1 d . . . . .
C9 C 0.8049(2) 0.2461(3) 0.07707(13) 0.0359(9) Uani 1 1 d . . . . .
H9 H 0.8472 0.2952 0.0863 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8334(2) 0.1647(3) 0.05402(14) 0.0388(10) Uani 1 1 d . . . . .
H10 H 0.8951 0.1597 0.0487 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7719(2) 0.0904(3) 0.03874(14) 0.0388(9) Uani 1 1 d . . . . .
C12 C 0.6798(3) 0.0995(3) 0.04733(16) 0.0487(11) Uani 1 1 d . . . . .
H12 H 0.6372 0.0510 0.0371 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6511(2) 0.1801(3) 0.07099(17) 0.0499(12) Uani 1 1 d . . . . .
H13 H 0.5895 0.1845 0.0767 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8028(3) 0.0024(3) 0.01447(15) 0.0415(10) Uani 1 1 d . . . . .
H14A H 0.7575 -0.0158 -0.0169 0.050 Uiso 1 1 calc R U . . .
H14B H 0.8629 0.0120 0.0034 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8401(2) -0.1568(3) 0.04308(13) 0.0343(9) Uani 1 1 d . . . . .
C16 C 0.8469(2) -0.2239(3) 0.08391(13) 0.0366(9) Uani 1 1 d . . . . .
H16 H 0.8314 -0.2071 0.1170 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8759(2) -0.3144(3) 0.07651(13) 0.0344(9) Uani 1 1 d . . . . .
C18 C 0.9002(2) -0.3398(3) 0.02679(13) 0.0340(9) Uani 1 1 d . . . . .
H18 H 0.9203 -0.4006 0.0212 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8939(2) -0.2731(3) -0.01393(12) 0.0314(8) Uani 1 1 d . . . . .
C20 C 0.8637(2) -0.1821(3) -0.00691(13) 0.0338(9) Uani 1 1 d . . . . .
H20 H 0.8592 -0.1385 -0.0348 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9198(2) -0.3028(3) -0.06679(13) 0.0336(8) Uani 1 1 d . . . . .
C22 C 0.8805(3) -0.3838(4) 0.12151(15) 0.0442(11) Uani 1 1 d . . . . .
O1 O 0.90056(16) 0.4024(2) 0.17998(10) 0.0415(7) Uani 1 1 d . . . . .
O2 O 0.81958(19) 0.2884(2) 0.21112(10) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.81018(18) -0.0695(2) 0.05530(10) 0.0437(7) Uani 1 1 d . . . . .
O4 O 0.9084(2) -0.2351(2) -0.10350(10) 0.0497(8) Uani 1 1 d . . . . .
H4A H 0.9232 -0.2548 -0.1315 0.075 Uiso 1 1 calc R U . . .
O5 O 0.9490(2) -0.3789(2) -0.07420(11) 0.0589(9) Uani 1 1 d . . . . .
O6 O 0.89580(18) -0.4699(2) 0.10745(10) 0.0494(8) Uani 1 1 d . . . . .
H6A H 0.8976 -0.5048 0.1336 0.074 Uiso 1 1 calc R U . . .
O7 O 0.8691(2) -0.3596(3) 0.16652(11) 0.0689(10) Uani 1 1 d D . . . .
O2W O 0.9607(10) 0.7186(9) 0.2677(5) 0.090(6) Uani 0.246(3) 1 d . U P A 1
C23 C 0.5661(4) 0.3933(3) 0.2493(2) 0.039(2) Uani 0.491(6) 1 d G . P A 1
H23 H 0.5343 0.3428 0.2310 0.047 Uiso 0.491(6) 1 calc R U P A 1
C24 C 0.5212(3) 0.4794(3) 0.2508(2) 0.026(3) Uani 0.491(6) 1 d G . P A 1
C25 C 0.5688(4) 0.5549(3) 0.2782(2) 0.032(2) Uani 0.491(6) 1 d G . P A 1
H25 H 0.5388 0.6125 0.2792 0.039 Uiso 0.491(6) 1 calc R U P A 1
C26 C 0.6611(4) 0.5442(3) 0.30400(19) 0.034(2) Uani 0.491(6) 1 d DG . P A 1
H26 H 0.6929 0.5947 0.3223 0.041 Uiso 0.491(6) 1 calc R U P A 1
N1 N 0.7059(3) 0.4580(4) 0.3024(2) 0.043(2) Uani 0.491(6) 1 d DG . P A 1
C27 C 0.6584(4) 0.3826(3) 0.2751(2) 0.043(3) Uani 0.491(6) 1 d G U P A 1
H27 H 0.6884 0.3249 0.2741 0.051 Uiso 0.491(6) 1 calc R U P A 1
C28 C 0.8040(6) 0.4457(8) 0.3318(4) 0.063(3) Uani 0.491(6) 1 d D . P A 1
H28A H 0.8236 0.3810 0.3287 0.076 Uiso 0.491(6) 1 calc R U P A 1
H28B H 0.8071 0.4601 0.3698 0.076 Uiso 0.491(6) 1 calc R U P A 1
C29 C 0.8710(17) 0.514(2) 0.3066(7) 0.080(7) Uani 0.491(6) 1 d . . P A 1
H29A H 0.9342 0.5064 0.3255 0.120 Uiso 0.491(6) 1 calc R U P A 1
H29B H 0.8514 0.5778 0.3099 0.120 Uiso 0.491(6) 1 calc R U P A 1
H29C H 0.8682 0.4988 0.2692 0.120 Uiso 0.491(6) 1 calc R U P A 1
C30 C 0.7346(4) 0.4243(4) 0.2963(2) 0.053(4) Uani 0.509(6) 1 d G . P A 2
H30 H 0.7753 0.3736 0.2967 0.063 Uiso 0.509(6) 1 calc R U P A 2
C31 C 0.6394(4) 0.4125(3) 0.2771(2) 0.037(3) Uani 0.509(6) 1 d G U P A 2
H31 H 0.6164 0.3540 0.2647 0.045 Uiso 0.509(6) 1 calc R U P A 2
C32 C 0.5786(3) 0.4883(4) 0.2764(2) 0.0302(18) Uani 0.509(6) 1 d G . P A 2
C33 C 0.6130(3) 0.5759(3) 0.2949(2) 0.030(2) Uani 0.509(6) 1 d G . P A 2
H33 H 0.5723 0.6266 0.2944 0.036 Uiso 0.509(6) 1 calc R U P A 2
C34 C 0.7082(3) 0.5876(3) 0.3141(2) 0.040(2) Uani 0.509(6) 1 d G . P A 2
H34 H 0.7312 0.6462 0.3265 0.048 Uiso 0.509(6) 1 calc R U P A 2
N2 N 0.7690(3) 0.5118(4) 0.31479(19) 0.044(2) Uani 0.509(6) 1 d G . P A 2
C35 C 0.8714(14) 0.5260(18) 0.3274(6) 0.062(5) Uani 0.509(6) 1 d . . P A 2
H35A H 0.9029 0.4689 0.3194 0.075 Uiso 0.509(6) 1 calc R U P A 2
H35B H 0.8899 0.5390 0.3657 0.075 Uiso 0.509(6) 1 calc R U P A 2
C36 C 0.9019(7) 0.6075(17) 0.2949(5) 0.138(9) Uani 0.509(6) 1 d . . P A 2
H36A H 0.9686 0.6150 0.3038 0.207 Uiso 0.509(6) 1 calc R U P A 2
H36B H 0.8718 0.6644 0.3034 0.207 Uiso 0.509(6) 1 calc R U P A 2
H36C H 0.8844 0.5944 0.2571 0.207 Uiso 0.509(6) 1 calc R U P A 2
O1W O 1.04605(19) 0.2703(2) 0.19618(9) 0.0400(7) Uani 1 1 d D . . . .
H1A H 1.086(2) 0.273(3) 0.2275(10) 0.060 Uiso 1 1 d D U . . .
H1B H 1.008(2) 0.320(2) 0.1951(15) 0.060 Uiso 1 1 d D 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
O2 C1 O1 124.3(3) . .
O2 C1 C2 117.9(3) . .
O1 C1 C2 117.7(3) . .
C3 C2 C7 120.0(3) . .
C3 C2 C1 117.8(3) . .
C7 C2 C1 121.9(3) . .
C2 C3 C4 121.3(4) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 118.6(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C6 C5 C4 120.5(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 121.6(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 117.8(4) . .
C6 C7 C8 119.1(3) . .
C2 C7 C8 123.0(3) . .
C13 C8 C9 118.0(3) . .
C13 C8 C7 120.7(3) . .
C9 C8 C7 121.1(3) . .
C10 C9 C8 120.2(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 121.6(3) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 118.1(4) . .
C10 C11 C14 121.6(3) . .
C12 C11 C14 120.3(4) . .
C13 C12 C11 120.6(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 121.4(3) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
O3 C14 C11 107.0(3) . .
O3 C14 H14A 110.3 . .
C11 C14 H14A 110.3 . .
O3 C14 H14B 110.3 . .
C11 C14 H14B 110.3 . .
H14A C14 H14B 108.6 . .
O3 C15 C16 116.1(3) . .
O3 C15 C20 124.7(4) . .
C16 C15 C20 119.2(4) . .
C17 C16 C15 121.6(3) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 119.4(3) . .
C16 C17 C22 119.2(3) . .
C18 C17 C22 121.4(4) . .
C19 C18 C17 119.2(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C20 C19 C18 121.7(3) . .
C20 C19 C21 120.5(3) . .
C18 C19 C21 117.8(3) . .
C19 C20 C15 119.0(3) . .
C19 C20 H20 120.5 . .
C15 C20 H20 120.5 . .
O5 C21 O4 123.8(3) . .
O5 C21 C19 123.0(3) . .
O4 C21 C19 113.2(3) . .
O7 C22 O6 124.9(4) . .
O7 C22 C17 121.5(5) . .
O6 C22 C17 113.6(3) . .
C15 O3 C14 118.0(3) . .
C21 O4 H4A 109.5 . .
C22 O6 H6A 109.5 . .
C24 C23 C27 120.0 . .
C27 C23 C24 135.3(3) . 2_655
C24 C23 C23 61.78(17) . 2_655
C27 C23 C23 150.8(5) . 2_655
C24 C23 H23 120.0 . .
C27 C23 H23 120.0 . .
C24 C23 H23 104.0 2_655 .
C23 C23 H23 66.4 2_655 .
C24 C24 C25 116.2(8) 2_655 .
C24 C24 C23 118.00(11) 2_655 .
C25 C24 C23 120.0 . .
C24 C24 C25 45.6(5) 2_655 2_655
C25 C24 C25 90.1(3) . 2_655
C23 C24 C25 148.0(4) . 2_655
C25 C24 C23 146.2(5) . 2_655
C23 C24 C23 74.1(3) . 2_655
C25 C24 C23 86.7(4) 2_655 2_655
C24 C25 C26 120.0 . .
C26 C25 C24 135.70(17) . 2_655
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 103.5 2_655 .
N1 C26 C25 120.0 . .
N1 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C27 N1 C26 120.0 . .
C27 N1 C28 120.0(5) . .
C26 N1 C28 119.9(5) . .
N1 C27 C23 120.0 . .
N1 C27 H27 120.0 . .
C23 C27 H27 120.0 . .
N1 C28 C29 109.2(10) . .
N1 C28 H28A 109.8 . .
C29 C28 H28A 109.8 . .
N1 C28 H28B 109.8 . .
C29 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 N2 120.0 . .
C31 C30 H30 120.0 . .
N2 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
N2 C34 C33 120.0 . .
N2 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 N2 C30 120.0 . .
C34 N2 C35 120.5(10) . .
C30 N2 C35 118.9(10) . .
N2 C35 C36 111.3(13) . .
N2 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
N2 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
H1A O1W H1B 107.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.245(5) .
C1 O1 1.268(4) .
C1 C2 1.516(5) .
C2 C3 1.385(5) .
C2 C7 1.414(5) .
C3 C4 1.397(5) .
C3 H3 0.9300 .
C4 C5 1.391(6) .
C4 H4 0.9300 .
C5 C6 1.379(6) .
C5 H5 0.9300 .
C6 C7 1.398(5) .
C6 H6 0.9300 .
C7 C8 1.487(5) .
C8 C13 1.396(6) .
C8 C9 1.404(5) .
C9 C10 1.389(5) .
C9 H9 0.9300 .
C10 C11 1.392(5) .
C10 H10 0.9300 .
C11 C12 1.395(5) .
C11 C14 1.495(5) .
C12 C13 1.388(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.439(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.367(5) .
C15 C16 1.392(5) .
C15 C20 1.407(4) .
C16 C17 1.377(6) .
C16 H16 0.9300 .
C17 C18 1.405(5) .
C17 C22 1.494(5) .
C18 C19 1.387(5) .
C18 H18 0.9300 .
C19 C20 1.386(5) .
C19 C21 1.504(4) .
C20 H20 0.9300 .
C21 O5 1.189(4) .
C21 O4 1.323(4) .
C22 O7 1.222(5) .
C22 O6 1.304(5) .
O4 H4A 0.8200 .
O6 H6A 0.8200 .
O2W O2W 1.56(3) 2_755
C23 C24 1.3900 .
C23 C27 1.3900 .
C23 C24 1.761(6) 2_655
C23 C23 1.922(10) 2_655
C23 H23 0.9300 .
C24 C24 0.610(8) 2_655
C24 C25 1.3900 .
C24 C25 1.747(8) 2_655
C24 C23 1.761(6) 2_655
C25 C26 1.3900 .
C25 C24 1.747(7) 2_655
C25 H25 0.9300 .
C26 N1 1.3900 .
C26 H26 0.9300 .
N1 C27 1.3900 .
N1 C28 1.492(7) .
C27 H27 0.9300 .
C28 C29 1.58(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.3900 .
C30 N2 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 N2 1.3900 .
C34 H34 0.9300 .
N2 C35 1.48(2) .
C35 C36 1.53(3) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
O1W H1A 0.892(10) .
O1W H1B 0.892(10) .
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 H4A O1W 0.82 1.78 2.581(3) 167.2 5_755
O6 H6A O1 0.82 1.76 2.566(4) 168.6 1_545
C23 H23 O2W 0.93 2.33 2.993(13) 127.5 3_445
C23 H23 O2W 0.93 1.77 2.537(13) 138.3 4_645
C28 H28A O1W 0.97 2.62 3.461(8) 145.4 2_755
C28 H28B O5 0.97 2.56 3.029(8) 110.1 6_556
C30 H30 O2 0.93 2.65 3.280(5) 126.0 .
O1W H1A O2 0.892(10) 1.891(12) 2.777(4) 172(4) 2_755
O1W H1B O1 0.892(10) 1.933(14) 2.800(4) 163(4) .
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
O2 C1 C2 C3 111.2(4) . .
O1 C1 C2 C3 -65.6(4) . .
O2 C1 C2 C7 -62.9(4) . .
O1 C1 C2 C7 120.3(4) . .
C7 C2 C3 C4 3.4(5) . .
C1 C2 C3 C4 -170.8(3) . .
C2 C3 C4 C5 -0.1(5) . .
C3 C4 C5 C6 -2.9(6) . .
C4 C5 C6 C7 2.6(6) . .
C5 C6 C7 C2 0.8(6) . .
C5 C6 C7 C8 -175.6(4) . .
C3 C2 C7 C6 -3.7(5) . .
C1 C2 C7 C6 170.3(3) . .
C3 C2 C7 C8 172.6(3) . .
C1 C2 C7 C8 -13.5(5) . .
C6 C7 C8 C13 -38.8(6) . .
C2 C7 C8 C13 145.0(4) . .
C6 C7 C8 C9 136.9(4) . .
C2 C7 C8 C9 -39.3(5) . .
C13 C8 C9 C10 -1.2(6) . .
C7 C8 C9 C10 -177.0(3) . .
C8 C9 C10 C11 1.1(6) . .
C9 C10 C11 C12 -0.2(6) . .
C9 C10 C11 C14 -179.3(3) . .
C10 C11 C12 C13 -0.7(6) . .
C14 C11 C12 C13 178.5(4) . .
C11 C12 C13 C8 0.6(7) . .
C9 C8 C13 C12 0.3(6) . .
C7 C8 C13 C12 176.1(4) . .
C10 C11 C14 O3 106.0(4) . .
C12 C11 C14 O3 -73.2(4) . .
O3 C15 C16 C17 179.8(3) . .
C20 C15 C16 C17 -0.2(5) . .
C15 C16 C17 C18 0.7(5) . .
C15 C16 C17 C22 -179.1(3) . .
C16 C17 C18 C19 -0.4(5) . .
C22 C17 C18 C19 179.3(3) . .
C17 C18 C19 C20 -0.3(5) . .
C17 C18 C19 C21 -179.5(3) . .
C18 C19 C20 C15 0.8(5) . .
C21 C19 C20 C15 180.0(3) . .
O3 C15 C20 C19 179.5(3) . .
C16 C15 C20 C19 -0.5(5) . .
C20 C19 C21 O5 177.4(4) . .
C18 C19 C21 O5 -3.4(5) . .
C20 C19 C21 O4 -1.4(5) . .
C18 C19 C21 O4 177.9(3) . .
C16 C17 C22 O7 -8.2(5) . .
C18 C17 C22 O7 172.1(3) . .
C16 C17 C22 O6 170.8(3) . .
C18 C17 C22 O6 -9.0(5) . .
C16 C15 O3 C14 179.5(3) . .
C20 C15 O3 C14 -0.5(5) . .
C11 C14 O3 C15 -178.3(3) . .
C27 C23 C24 C24 -152.1(17) . 2_655
C23 C23 C24 C24 -5.6(12) 2_655 2_655
C27 C23 C24 C25 0.0 . .
C24 C23 C24 C25 152.1(17) 2_655 .
C23 C23 C24 C25 146.5(5) 2_655 .
C27 C23 C24 C25 158.0(12) . 2_655
C24 C23 C24 C25 -49.8(9) 2_655 2_655
C23 C23 C24 C25 -55.5(10) 2_655 2_655
C27 C23 C24 C23 -146.5(5) . 2_655
C24 C23 C24 C23 5.6(12) 2_655 2_655
C24 C24 C25 C26 152.6(14) 2_655 .
C23 C24 C25 C26 0.0 . .
C25 C24 C25 C26 -168.6(7) 2_655 .
C23 C24 C25 C26 107.2(7) 2_655 .
C23 C24 C25 C24 -152.6(14) . 2_655
C25 C24 C25 C24 38.8(8) 2_655 2_655
C23 C24 C25 C24 -45.4(11) 2_655 2_655
C24 C25 C26 N1 0.0 . .
C24 C25 C26 N1 11.9(7) 2_655 .
C25 C26 N1 C27 0.0 . .
C25 C26 N1 C28 -177.8(7) . .
C26 N1 C27 C23 0.0 . .
C28 N1 C27 C23 177.8(7) . .
C24 C23 C27 N1 0.0 . .
C24 C23 C27 N1 -11.7(6) 2_655 .
C23 C23 C27 N1 -85.0(4) 2_655 .
C27 N1 C28 C29 118.9(10) . .
C26 N1 C28 C29 -63.2(11) . .
N2 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 N2 0.0 . .
C33 C34 N2 C30 0.0 . .
C33 C34 N2 C35 171.0(8) . .
C31 C30 N2 C34 0.0 . .
C31 C30 N2 C35 -171.1(9) . .
C34 N2 C35 C36 -48.1(15) . .
C30 N2 C35 C36 123.0(13) . .
