#------------------------------------------------------------------------------
#$Date: 2017-08-23 08:00:57 +0300 (Wed, 23 Aug 2017) $
#$Revision: 199895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/67/1546795.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_1546795
loop_
_publ_author_name
'Callaghan, Susan'
'Filatov, Mikhail A.'
'Sitte, Elisabeth'
'Savoie, Huguette'
'Boyle, Ross W.'
'Flanagan, Keith'
'Senge, Mathias O.'
_publ_section_title
;
 Delayed release singlet oxygen sensitizers based on pyridone-appended
 porphyrins
;
_journal_name_full               'Photochem. Photobiol. Sci.'
_journal_paper_doi               10.1039/C7PP00244K
_journal_year                    2017
_chemical_formula_moiety         'C68 H50 N8 O4, 4(H2 O)'
_chemical_formula_sum            'C68 H58 N8 O8'
_chemical_formula_weight         1115.22
_chemical_name_systematic
1,1',1'',1'''-((porphyrin-5,10,15,20-tetrayltetrakis(benzene-4,1-diyl))tetrakis(methylene))tetrakis(pyridin-2(1H)-one)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-28 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.509(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1886(10)
_cell_length_b                   7.6152(4)
_cell_length_c                   20.9922(11)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.80
_cell_measurement_theta_min      2.61
_cell_volume                     2701.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 3 (Bruker, 2015) '
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32268
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.246
_diffrn_reflns_theta_max         65.246
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1158 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.5464. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method DCM/MeOH
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0767
_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)+(0.1223P)²+0.8341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2924
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7pp00244k2.cif
_cod_data_source_block           kjf073a
_cod_database_code               1546795
_shelx_shelxl_version_number     2014/7
_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_max   0.964
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Secondary CH2 refined with riding coordinates:
 C207(H20A,H20B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 N21(H21), C211(H211), C210(H210), C209(H209), C203(H203), C202(H202),
 C206(H206), C205(H205), C212(H212), C61(H61), C62(H62), C59(H59), C60(H60),
 C55(H55), C56(H56), C3(H3), C2(H2), C8(H8), C7(H7), C53(H53), C52(H52)
;
_olex2_exptl_crystal_mounting_method 'MitGen loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N208 N 0.2578(2) -0.6476(4) 0.32833(16) 0.0395(8) Uani 1 1 d .
N22 N 0.47825(19) 0.2244(4) -0.05502(14) 0.0317(7) Uani 1 1 d .
N21 N 0.41444(19) 0.0641(4) 0.05287(15) 0.0308(7) Uani 1 1 d .
H21 H 0.4493 0.0297 0.0295 0.037 Uiso 1 1 calc R
O64 O 0.0588(2) 0.6333(4) 0.07702(16) 0.0582(9) Uani 1 1 d .
N58 N 0.0874(2) 0.8796(4) 0.02415(17) 0.0405(8) Uani 1 1 d .
C211 C 0.1830(5) -0.9620(8) 0.2974(2) 0.0759(19) Uani 1 1 d .
H211 H 0.1572 -1.0711 0.2865 0.091 Uiso 1 1 calc R
C210 C 0.2617(4) -0.9409(6) 0.2920(2) 0.0623(15) Uani 1 1 d .
H210 H 0.2908 -1.0346 0.2778 0.075 Uiso 1 1 calc R
C209 C 0.2951(3) -0.7850(5) 0.3073(2) 0.0480(11) Uani 1 1 d .
H209 H 0.3488 -0.7701 0.3032 0.058 Uiso 1 1 calc R
C207 C 0.3018(3) -0.4830(5) 0.3450(2) 0.0439(10) Uani 1 1 d .
H20A H 0.3459 -0.5046 0.3816 0.053 Uiso 1 1 calc R
H20B H 0.2662 -0.3947 0.3591 0.053 Uiso 1 1 calc R
C204 C 0.3345(3) -0.4113(5) 0.28805(19) 0.0373(9) Uani 1 1 d .
C203 C 0.4135(3) -0.3658(5) 0.29480(19) 0.0392(9) Uani 1 1 d .
H203 H 0.4478 -0.3843 0.3351 0.047 Uiso 1 1 calc R
C202 C 0.4431(3) -0.2936(5) 0.24361(18) 0.0362(9) Uani 1 1 d .
H202 H 0.4975 -0.2630 0.2492 0.043 Uiso 1 1 calc R
C201 C 0.3936(2) -0.2652(5) 0.18346(17) 0.0318(8) Uani 1 1 d .
C20 C 0.4262(2) -0.1878(5) 0.12860(17) 0.0313(8) Uani 1 1 d .
C9 C 0.5171(2) 0.2815(5) -0.10288(17) 0.0319(8) Uani 1 1 d .
C6 C 0.4236(2) 0.3512(4) -0.04775(17) 0.0309(8) Uani 1 1 d .
C5 C 0.3696(2) 0.3423(5) -0.00507(18) 0.0318(8) Uani 1 1 d .
C4 C 0.3696(2) 0.2150(5) 0.04314(18) 0.0318(8) Uani 1 1 d .
C1 C 0.3956(2) -0.0235(5) 0.10512(17) 0.0313(8) Uani 1 1 d .
C206 C 0.3143(2) -0.3130(5) 0.17641(19) 0.0349(8) Uani 1 1 d .
H206 H 0.2801 -0.2957 0.1360 0.042 Uiso 1 1 calc R
C205 C 0.2846(3) -0.3858(5) 0.22779(19) 0.0367(9) Uani 1 1 d .
H205 H 0.2304 -0.4185 0.2222 0.044 Uiso 1 1 calc R
C213 C 0.1802(3) -0.6619(7) 0.3378(2) 0.0563(12) Uani 1 1 d .
C212 C 0.1429(4) -0.8265(9) 0.3183(3) 0.0753(17) Uani 1 1 d .
H212 H 0.0885 -0.8413 0.3200 0.090 Uiso 1 1 calc R
C61 C 0.0975(3) 1.0774(6) 0.1334(2) 0.0494(11) Uani 1 1 d .
H61 H 0.1023 1.1457 0.1718 0.059 Uiso 1 1 calc R
C62 C 0.0801(3) 0.9023(6) 0.1351(2) 0.0499(11) Uani 1 1 d .
H62 H 0.0714 0.8516 0.1745 0.060 Uiso 1 1 calc R
C63 C 0.0748(3) 0.7946(5) 0.0793(2) 0.0453(10) Uani 1 1 d .
C59 C 0.1031(2) 1.0547(5) 0.0223(2) 0.0444(10) Uani 1 1 d .
H59 H 0.1104 1.1065 -0.0174 0.053 Uiso 1 1 calc R
C60 C 0.1084(3) 1.1561(6) 0.0756(2) 0.0441(10) Uani 1 1 d .
H60 H 0.1193 1.2782 0.0739 0.053 Uiso 1 1 calc R
C57 C 0.0878(3) 0.7730(6) -0.0341(2) 0.0439(10) Uani 1 1 d .
H57A H 0.0830 0.8510 -0.0724 0.053 Uiso 1 1 calc R
H57B H 0.0417 0.6929 -0.0408 0.053 Uiso 1 1 calc R
C54 C 0.1630(3) 0.6663(6) -0.02830(19) 0.0415(10) Uani 1 1 d .
C55 C 0.2377(3) 0.7471(5) -0.01534(18) 0.0369(9) Uani 1 1 d .
H55 H 0.2413 0.8712 -0.0112 0.044 Uiso 1 1 calc R
C56 C 0.3066(2) 0.6471(5) -0.00849(18) 0.0340(8) Uani 1 1 d .
H56 H 0.3569 0.7025 0.0001 0.041 Uiso 1 1 calc R
C51 C 0.3009(2) 0.4637(5) -0.01438(18) 0.0335(8) Uani 1 1 d .
C3 C 0.3233(2) 0.2236(5) 0.09284(19) 0.0355(9) Uani 1 1 d .
H3 H 0.2872 0.3145 0.0982 0.043 Uiso 1 1 calc R
C2 C 0.3395(2) 0.0798(5) 0.13121(18) 0.0359(9) Uani 1 1 d .
H2 H 0.3176 0.0528 0.1685 0.043 Uiso 1 1 calc R
O214 O 0.1494(3) -0.5411(6) 0.3646(2) 0.0796(12) Uani 1 1 d .
C8 C 0.4876(3) 0.4541(5) -0.12494(18) 0.0361(9) Uani 1 1 d .
H8 H 0.5058 0.5251 -0.1564 0.043 Uiso 1 1 calc R
C7 C 0.4292(2) 0.4942(5) -0.09198(18) 0.0347(9) Uani 1 1 d .
H7 H 0.3977 0.5975 -0.0970 0.042 Uiso 1 1 calc R
C53 C 0.1581(3) 0.4876(5) -0.0349(2) 0.0441(10) Uani 1 1 d .
H53 H 0.1078 0.4321 -0.0442 0.053 Uiso 1 1 calc R
C52 C 0.2261(2) 0.3886(5) -0.0279(2) 0.0403(9) Uani 1 1 d .
H52 H 0.2217 0.2647 -0.0325 0.048 Uiso 1 1 calc R
O2S O -0.0589(3) 0.1941(5) 0.21842(17) 0.0649(10) Uani 1 1 d .
H2SA H -0.0301 0.2701 0.2022 0.097 Uiso 1 1 d G
H2SB H -0.0847 0.1295 0.1874 0.097 Uiso 1 1 d G
O1S O 0.0418(3) 0.4468(4) 0.18529(19) 0.0707(11) Uani 1 1 d .
H1SA H 0.0325 0.5177 0.2156 0.106 Uiso 1 1 d G
H1SB H 0.0536 0.5075 0.1533 0.106 Uiso 1 1 d G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C209 N208 C207 119.0(4) . .
C209 N208 C213 121.0(4) . .
C213 N208 C207 119.9(4) . .
C9 N22 C6 107.0(3) . .
C4 N21 H21 125.7 . .
C1 N21 H21 125.7 . .
C1 N21 C4 108.5(3) . .
C63 N58 C57 117.7(3) . .
C59 N58 C63 123.2(4) . .
C59 N58 C57 119.0(4) . .
C210 C211 H211 120.0 . .
C212 C211 H211 120.0 . .
C212 C211 C210 119.9(5) . .
C211 C210 H210 121.1 . .
C209 C210 C211 117.8(5) . .
C209 C210 H210 121.1 . .
N208 C209 H209 117.9 . .
C210 C209 N208 124.3(5) . .
C210 C209 H209 117.9 . .
N208 C207 H20A 109.3 . .
N208 C207 H20B 109.3 . .
N208 C207 C204 111.7(3) . .
H20A C207 H20B 107.9 . .
C204 C207 H20A 109.3 . .
C204 C207 H20B 109.3 . .
C203 C204 C207 120.6(4) . .
C203 C204 C205 119.0(3) . .
C205 C204 C207 120.4(4) . .
C204 C203 H203 119.5 . .
C204 C203 C202 120.9(4) . .
C202 C203 H203 119.5 . .
C203 C202 H202 119.7 . .
C203 C202 C201 120.6(4) . .
C201 C202 H202 119.7 . .
C202 C201 C20 120.2(4) . .
C206 C201 C202 118.5(3) . .
C206 C201 C20 121.3(3) . .
C9 C20 C201 119.0(3) 3_655 .
C9 C20 C1 124.1(3) 3_655 .
C1 C20 C201 116.8(3) . .
N22 C9 C20 126.0(3) . 3_655
N22 C9 C8 109.4(3) . .
C20 C9 C8 124.6(3) 3_655 .
N22 C6 C5 125.6(3) . .
N22 C6 C7 109.3(3) . .
C5 C6 C7 125.1(3) . .
C6 C5 C51 119.2(3) . .
C4 C5 C6 125.5(3) . .
C4 C5 C51 115.0(3) . .
N21 C4 C5 127.6(3) . .
N21 C4 C3 107.6(3) . .
C5 C4 C3 124.8(3) . .
N21 C1 C20 125.7(3) . .
N21 C1 C2 108.2(3) . .
C20 C1 C2 126.1(3) . .
C201 C206 H206 119.6 . .
C205 C206 C201 120.9(4) . .
C205 C206 H206 119.6 . .
C204 C205 H205 119.9 . .
C206 C205 C204 120.1(4) . .
C206 C205 H205 119.9 . .
N208 C213 C212 114.7(5) . .
O214 C213 N208 120.3(5) . .
O214 C213 C212 124.8(6) . .
C211 C212 C213 122.0(6) . .
C211 C212 H212 119.0 . .
C213 C212 H212 119.0 . .
C62 C61 H61 119.8 . .
C62 C61 C60 120.3(4) . .
C60 C61 H61 119.8 . .
C61 C62 H62 119.2 . .
C61 C62 C63 121.6(4) . .
C63 C62 H62 119.2 . .
O64 C63 N58 119.6(4) . .
O64 C63 C62 125.2(4) . .
N58 C63 C62 115.2(4) . .
N58 C59 H59 119.3 . .
C60 C59 N58 121.3(4) . .
C60 C59 H59 119.3 . .
C61 C60 H60 120.8 . .
C59 C60 C61 118.4(4) . .
C59 C60 H60 120.8 . .
N58 C57 H57A 109.4 . .
N58 C57 H57B 109.4 . .
N58 C57 C54 111.3(3) . .
H57A C57 H57B 108.0 . .
C54 C57 H57A 109.4 . .
C54 C57 H57B 109.4 . .
C55 C54 C57 121.2(4) . .
C53 C54 C57 119.3(4) . .
C53 C54 C55 119.5(4) . .
C54 C55 H55 119.7 . .
C56 C55 C54 120.7(4) . .
C56 C55 H55 119.7 . .
C55 C56 H56 120.3 . .
C55 C56 C51 119.4(4) . .
C51 C56 H56 120.3 . .
C56 C51 C5 124.6(3) . .
C52 C51 C5 117.0(3) . .
C52 C51 C56 118.3(3) . .
C4 C3 H3 125.8 . .
C2 C3 C4 108.4(3) . .
C2 C3 H3 125.8 . .
C1 C2 H2 126.4 . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C9 C8 H8 126.6 . .
C7 C8 C9 106.8(3) . .
C7 C8 H8 126.6 . .
C6 C7 H7 126.2 . .
C8 C7 C6 107.5(3) . .
C8 C7 H7 126.2 . .
C54 C53 H53 120.1 . .
C54 C53 C52 119.9(4) . .
C52 C53 H53 120.1 . .
C51 C52 H52 118.9 . .
C53 C52 C51 122.2(4) . .
C53 C52 H52 118.9 . .
H2SA O2S H2SB 109.4 . .
H1SA O1S H1SB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N208 C209 1.343(6) .
N208 C207 1.473(5) .
N208 C213 1.388(6) .
N22 C9 1.375(5) .
N22 C6 1.375(5) .
N21 H21 0.8800 .
N21 C4 1.378(5) .
N21 C1 1.372(5) .
O64 C63 1.257(5) .
N58 C63 1.377(6) .
N58 C59 1.363(6) .
N58 C57 1.470(5) .
C211 H211 0.9500 .
C211 C210 1.386(10) .
C211 C212 1.358(10) .
C210 H210 0.9500 .
C210 C209 1.333(7) .
C209 H209 0.9500 .
C207 H20A 0.9900 .
C207 H20B 0.9900 .
C207 C204 1.512(5) .
C204 C203 1.382(6) .
C204 C205 1.407(6) .
C203 H203 0.9500 .
C203 C202 1.385(6) .
C202 H202 0.9500 .
C202 C201 1.405(5) .
C201 C20 1.492(5) .
C201 C206 1.391(6) .
C20 C9 1.393(5) 3_655
C20 C1 1.411(5) .
C9 C20 1.393(5) 3_655
C9 C8 1.453(5) .
C6 C5 1.405(5) .
C6 C7 1.446(5) .
C5 C4 1.401(5) .
C5 C51 1.484(5) .
C4 C3 1.425(5) .
C1 C2 1.430(5) .
C206 H206 0.9500 .
C206 C205 1.390(5) .
C205 H205 0.9500 .
C213 C212 1.433(8) .
C213 O214 1.245(6) .
C212 H212 0.9500 .
C61 H61 0.9500 .
C61 C62 1.369(6) .
C61 C60 1.396(7) .
C62 H62 0.9500 .
C62 C63 1.419(6) .
C59 H59 0.9500 .
C59 C60 1.349(6) .
C60 H60 0.9500 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C54 1.513(6) .
C54 C55 1.405(6) .
C54 C53 1.369(6) .
C55 H55 0.9500 .
C55 C56 1.392(6) .
C56 H56 0.9500 .
C56 C51 1.404(5) .
C51 C52 1.389(6) .
C3 H3 0.9500 .
C3 C2 1.358(6) .
C2 H2 0.9500 .
C8 H8 0.9500 .
C8 C7 1.353(6) .
C7 H7 0.9500 .
C53 H53 0.9500 .
C53 C52 1.376(6) .
C52 H52 0.9500 .
O2S H2SA 0.8697 .
O2S H2SB 0.8705 .
O1S H1SA 0.8703 .
O1S H1SB 0.8700 .
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
C62 H62 O2S 0.95 2.59 3.537(6) 174.6 2
C57 H57A O214 0.99 2.39 3.260(6) 146.7 4_565
O2S H2SA O1S 0.87 1.90 2.760(5) 168.0 .
O2S H2SB O214 0.87 1.92 2.771(6) 166.6 2
O1S H1SA O2S 0.87 1.92 2.739(5) 155.4 2
O1S H1SB O64 0.87 1.88 2.741(5) 169.1 .
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
N208 C207 C204 C203 -128.8(4) . .
N208 C207 C204 C205 52.7(5) . .
N208 C213 C212 C211 5.3(8) . .
N22 C9 C8 C7 -2.6(5) . .
N22 C6 C5 C4 9.3(6) . .
N22 C6 C5 C51 -163.9(4) . .
N22 C6 C7 C8 -0.7(5) . .
N21 C4 C3 C2 -0.6(4) . .
N21 C1 C2 C3 2.3(4) . .
N58 C59 C60 C61 0.1(6) . .
N58 C57 C54 C55 -55.8(5) . .
N58 C57 C54 C53 123.3(4) . .
C211 C210 C209 N208 0.7(7) . .
C210 C211 C212 C213 -2.6(9) . .
C209 N208 C207 C204 58.4(5) . .
C209 N208 C213 C212 -5.1(6) . .
C209 N208 C213 O214 171.3(5) . .
C207 N208 C209 C210 178.8(4) . .
C207 N208 C213 C212 178.4(4) . .
C207 N208 C213 O214 -5.1(7) . .
C207 C204 C203 C202 -177.4(3) . .
C207 C204 C205 C206 177.3(3) . .
C204 C203 C202 C201 -0.1(6) . .
C203 C204 C205 C206 -1.2(6) . .
C203 C202 C201 C20 -179.8(3) . .
C203 C202 C201 C206 -0.7(5) . .
C202 C201 C20 C9 64.4(5) . 3_655
C202 C201 C20 C1 -117.0(4) . .
C202 C201 C206 C205 0.6(5) . .
C201 C20 C1 N21 -176.0(3) . .
C201 C20 C1 C2 3.6(6) . .
C201 C206 C205 C204 0.4(6) . .
C20 C201 C206 C205 179.7(3) . .
C20 C9 C8 C7 175.1(4) 3_655 .
C20 C1 C2 C3 -177.3(4) . .
C9 N22 C6 C5 177.9(4) . .
C9 N22 C6 C7 -0.9(4) . .
C9 C20 C1 N21 2.6(6) 3_655 .
C9 C20 C1 C2 -177.9(4) 3_655 .
C9 C8 C7 C6 2.0(4) . .
C6 N22 C9 C20 -175.6(4) . 3_655
C6 N22 C9 C8 2.1(4) . .
C6 C5 C4 N21 -9.1(6) . .
C6 C5 C4 C3 169.0(4) . .
C6 C5 C51 C56 -64.2(5) . .
C6 C5 C51 C52 117.8(4) . .
C5 C6 C7 C8 -179.6(4) . .
C5 C4 C3 C2 -179.0(4) . .
C5 C51 C52 C53 177.3(4) . .
C4 N21 C1 C20 176.9(4) . .
C4 N21 C1 C2 -2.7(4) . .
C4 C5 C51 C56 121.9(4) . .
C4 C5 C51 C52 -56.1(5) . .
C4 C3 C2 C1 -1.1(5) . .
C1 N21 C4 C5 -179.6(4) . .
C1 N21 C4 C3 2.0(4) . .
C206 C201 C20 C9 -114.7(4) . 3_655
C206 C201 C20 C1 63.9(5) . .
C205 C204 C203 C202 1.0(6) . .
C213 N208 C209 C210 2.4(7) . .
C213 N208 C207 C204 -125.1(4) . .
C212 C211 C210 C209 -0.6(8) . .
C61 C62 C63 O64 -179.8(5) . .
C61 C62 C63 N58 -0.7(7) . .
C62 C61 C60 C59 -1.5(7) . .
C63 N58 C59 C60 1.0(6) . .
C63 N58 C57 C54 -74.1(5) . .
C59 N58 C63 O64 178.4(4) . .
C59 N58 C63 C62 -0.7(6) . .
C59 N58 C57 C54 102.8(4) . .
C60 C61 C62 C63 1.8(7) . .
C57 N58 C63 O64 -4.8(6) . .
C57 N58 C63 C62 176.1(4) . .
C57 N58 C59 C60 -175.7(4) . .
C57 C54 C55 C56 178.4(4) . .
C57 C54 C53 C52 -178.2(4) . .
C54 C55 C56 C51 -0.3(5) . .
C54 C53 C52 C51 -0.2(7) . .
C55 C54 C53 C52 0.9(6) . .
C55 C56 C51 C5 -177.0(4) . .
C55 C56 C51 C52 0.9(5) . .
C56 C51 C52 C53 -0.7(6) . .
C51 C5 C4 N21 164.4(4) . .
C51 C5 C4 C3 -17.5(5) . .
O214 C213 C212 C211 -170.9(5) . .
C7 C6 C5 C4 -172.0(4) . .
C7 C6 C5 C51 14.7(6) . .
C53 C54 C55 C56 -0.6(6) . .
