#------------------------------------------------------------------------------
#$Date: 2018-09-07 13:26:35 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345980.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_4345980
loop_
_publ_author_name
'Saeed, Musabbir A.'
'Pramanik, Avijit'
'Hossain, Md. Alamgir'
_publ_section_title
;
 Phosphate binding with a thiophene-based azamacrocycle in water
;
_journal_coden_ASTM              ICCOFP
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1016/j.inoche.2012.04.003
_journal_volume                  21
_journal_year                    2012
_chemical_formula_moiety         'C20 H58.51 N6 O26 P6 S2'
_chemical_formula_sum            'C20 H58.51 N6 O26 P6 S2'
_chemical_formula_weight         1049.10
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.984(9)
_cell_length_b                   20.991(12)
_cell_length_c                   26.596(16)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.0
_cell_volume                     8753(9)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22421
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         19.21
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4404.1
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+240.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3848
_refine_ls_wR_factor_ref         0.4086
_reflns_number_gt                3387
_reflns_number_total             3647
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            Inorg-Chem-Comm-2012-21-32-34.cif
_cod_data_source_block           10010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4345980
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_assembly
_atom_site_disorder_group
S1 S 0.4930(3) 0.0329(2) 0.35672(18) 0.0435(14) Uani 1 1 d U . .
S2 S 0.9574(3) 0.3356(2) 0.3452(2) 0.0536(16) Uani 1 1 d U . .
N1 N 0.8747(11) 0.0628(10) 0.3867(8) 0.093(6) Uani 1 1 d U . .
H1A H 0.9002 0.0511 0.4195 0.111 Uiso 1 1 calc R . .
H1B H 0.8319 0.0910 0.3896 0.111 Uiso 1 1 calc R . .
C2 C 0.8368(17) 0.0085(14) 0.3618(11) 0.103(6) Uani 1 1 d U . .
H2A H 0.8062 0.0225 0.3276 0.124 Uiso 1 1 calc R . .
H2B H 0.8838 -0.0195 0.3560 0.124 Uiso 1 1 calc R . .
C3 C 0.7805(17) -0.0297(15) 0.3820(16) 0.155(16) Uani 1 1 d U . .
H3A H 0.7713 -0.0693 0.3614 0.187 Uiso 1 1 calc R . .
H3B H 0.8083 -0.0419 0.4172 0.187 Uiso 1 1 calc R . .
N4 N 0.7082(13) -0.0062(13) 0.3838(8) 0.116(9) Uani 1 1 d U . .
H4A H 0.6904 0.0147 0.3532 0.139 Uiso 1 1 calc R . .
H4B H 0.7177 0.0248 0.4088 0.139 Uiso 1 1 calc R . .
C5 C 0.6310(13) -0.0452(10) 0.3935(9) 0.070(5) Uani 1 1 d U . .
H5A H 0.6066 -0.0704 0.3627 0.084 Uiso 1 1 calc R . .
H5B H 0.6487 -0.0748 0.4226 0.084 Uiso 1 1 calc R . .
C6 C 0.5678(12) 0.0002(8) 0.4052(7) 0.048(4) Uani 1 1 d U . .
C7 C 0.5590(13) 0.0215(9) 0.4513(7) 0.052(4) Uani 1 1 d U . .
H7 H 0.5947 0.0091 0.4826 0.062 Uiso 1 1 calc R . .
C8 C 0.4891(13) 0.0655(10) 0.4478(7) 0.058(5) Uani 1 1 d U . .
H8 H 0.4732 0.0847 0.4770 0.069 Uiso 1 1 calc R . .
C9 C 0.4479(11) 0.0770(8) 0.3992(6) 0.040(3) Uani 1 1 d U . .
C10 C 0.3739(11) 0.1201(8) 0.3812(7) 0.046(3) Uani 1 1 d U . .
H10A H 0.3515 0.1358 0.4111 0.055 Uiso 1 1 calc R . .
H10B H 0.3279 0.0960 0.3588 0.055 Uiso 1 1 calc R . .
N11 N 0.3993(8) 0.1759(6) 0.3520(5) 0.033(3) Uani 1 1 d U . .
H11A H 0.4126 0.1613 0.3218 0.040 Uiso 1 1 calc R . .
H11B H 0.3534 0.2029 0.3436 0.040 Uiso 1 1 calc R . .
C12 C 0.4729(10) 0.2124(8) 0.3803(6) 0.033(4) Uani 1 1 d U . .
H12A H 0.5204 0.1831 0.3939 0.040 Uiso 1 1 calc R . .
H12B H 0.4564 0.2351 0.4095 0.040 Uiso 1 1 calc R . .
C13 C 0.5002(10) 0.2589(8) 0.3446(6) 0.038(4) Uani 1 1 d U . .
H13A H 0.5124 0.2363 0.3141 0.045 Uiso 1 1 calc R . .
H13B H 0.4539 0.2900 0.3329 0.045 Uiso 1 1 calc R . .
N14 N 0.5778(8) 0.2928(7) 0.3710(5) 0.040(4) Uani 1 1 d U . .
H14A H 0.5622 0.3221 0.3931 0.048 Uiso 1 1 calc R . .
H14B H 0.6135 0.2638 0.3903 0.048 Uiso 1 1 calc R . .
C15 C 0.6256(12) 0.3259(9) 0.3367(7) 0.052(5) Uani 1 1 d U . .
H15A H 0.5922 0.3628 0.3206 0.062 Uiso 1 1 calc R . .
H15B H 0.6348 0.2966 0.3091 0.062 Uiso 1 1 calc R . .
C16 C 0.7098(10) 0.3482(9) 0.3664(7) 0.044(5) Uani 1 1 d U . .
H16A H 0.7015 0.3693 0.3983 0.053 Uiso 1 1 calc R . .
H16B H 0.7481 0.3112 0.3759 0.053 Uiso 1 1 calc R . .
N17 N 0.7485(8) 0.3928(7) 0.3354(5) 0.041(3) Uani 1 1 d U . .
H17A H 0.7103 0.4252 0.3249 0.049 Uiso 1 1 calc R . .
H17B H 0.7574 0.3719 0.3065 0.049 Uiso 1 1 calc R . .
C18 C 0.8303(11) 0.4213(9) 0.3614(8) 0.050(4) Uani 1 1 d U . .
H18A H 0.8196 0.4492 0.3895 0.061 Uiso 1 1 calc R . .
H18B H 0.8531 0.4482 0.3366 0.061 Uiso 1 1 calc R . .
C19 C 0.8962(11) 0.3720(9) 0.3832(7) 0.044(4) Uani 1 1 d U . .
C20 C 0.9167(11) 0.3512(10) 0.4316(8) 0.056(4) Uani 1 1 d U . .
H20 H 0.8905 0.3669 0.4582 0.067 Uiso 1 1 calc R . .
C21 C 0.9805(12) 0.3041(11) 0.4396(8) 0.066(5) Uani 1 1 d U . .
H21 H 1.0013 0.2842 0.4716 0.079 Uiso 1 1 calc R . .
C22 C 1.0085(11) 0.2906(10) 0.3956(8) 0.061(4) Uani 1 1 d U . .
C23 C 1.0734(13) 0.2415(11) 0.3890(10) 0.080(5) Uani 1 1 d U . .
H23A H 1.1123 0.2596 0.3679 0.096 Uiso 1 1 calc R . .
H23B H 1.1078 0.2304 0.4229 0.096 Uiso 1 1 calc R . .
N24 N 1.0349(14) 0.1856(10) 0.3651(9) 0.101(5) Uani 1 1 d U . .
H24A H 1.0774 0.1564 0.3639 0.121 Uiso 1 1 calc R . .
H24B H 1.0106 0.1956 0.3318 0.121 Uiso 1 1 calc R . .
C25 C 0.9701(17) 0.1548(13) 0.3884(13) 0.111(9) Uani 1 1 d U . .
H25A H 0.9948 0.1462 0.4248 0.133 Uiso 1 1 calc R . .
H25B H 0.9221 0.1849 0.3874 0.133 Uiso 1 1 calc R . .
C26 C 0.9372(17) 0.0963(14) 0.3646(15) 0.127(12) Uani 1 1 d U . .
H26A H 0.9859 0.0672 0.3645 0.153 Uiso 1 1 calc R . .
H26B H 0.9116 0.1056 0.3284 0.153 Uiso 1 1 calc R . .
P1A P 0.7460(3) 0.1763(3) 0.45243(18) 0.0458(15) Uani 1 1 d U . .
O1A O 0.6771(7) 0.2238(6) 0.4470(5) 0.055(3) Uani 1 1 d U . .
O2A O 0.7538(7) 0.1436(7) 0.4046(5) 0.066(4) Uani 1 1 d U . .
O3A O 0.8340(7) 0.2059(7) 0.4745(5) 0.058(3) Uani 1 1 d U . .
H3AO H 0.8619 0.2484 0.4994 0.069 Uiso 1 1 d R . .
O4A O 0.7285(9) 0.1294(7) 0.4938(5) 0.073(4) Uani 1 1 d U . .
H4AO H 0.7479 0.0893 0.4932 0.087 Uiso 1 1 d R . .
P1B P 0.3502(3) 0.1220(3) 0.2218(2) 0.0522(15) Uani 1 1 d U . .
O1B O 0.2755(8) 0.1378(7) 0.2467(6) 0.078(4) Uani 1 1 d U . .
O2B O 0.4295(7) 0.1362(6) 0.2603(4) 0.053(3) Uani 1 1 d U . .
O3B O 0.3553(9) 0.1655(7) 0.1755(5) 0.073(4) Uani 1 1 d U . .
H3BO H 0.3183 0.1580 0.1486 0.087 Uiso 1 1 d R . .
O4B O 0.3454(8) 0.0528(7) 0.2041(5) 0.066(3) Uani 1 1 d U . .
H4BO H 0.3304 0.0235 0.2281 0.079 Uiso 1 1 d R . .
P1C P 0.7730(4) 0.2996(3) 0.2166(2) 0.075(2) Uani 1 1 d U . .
O1C O 0.7197(9) 0.2728(7) 0.1692(6) 0.079(4) Uani 1 1 d U . .
O2C O 0.7420(14) 0.3489(10) 0.2398(8) 0.136(6) Uani 1 1 d U . .
O3C O 0.8569(11) 0.3228(9) 0.2036(7) 0.113(5) Uani 1 1 d U . .
H3CO H 0.8794 0.3261 0.2352 0.135 Uiso 1 1 d R . .
O4C O 0.7894(13) 0.2518(11) 0.2614(8) 0.136(5) Uani 1 1 d U . .
H4CO H 0.7660 0.2101 0.2587 0.163 Uiso 1 1 d R . .
P1D P 0.8612(4) 0.9515(4) 0.6957(4) 0.109(3) Uani 1 1 d U . .
O1D O 0.7775(11) 0.9612(9) 0.7092(7) 0.106(5) Uani 1 1 d U . .
O2D O 0.9285(15) 0.9208(16) 0.7298(13) 0.228(11) Uani 1 1 d U . .
O3D O 0.8462(13) 0.9033(9) 0.6432(10) 0.143(7) Uani 1 1 d U . .
H3DO H 0.8276 0.9317 0.6139 0.171 Uiso 1 1 d R . .
O4D O 0.8809(13) 1.0166(9) 0.6724(10) 0.148(8) Uani 1 1 d U . .
H4DO H 0.9100 1.0172 0.6445 0.178 Uiso 1 1 d R . .
P1E P 0.8212(5) 0.8052(6) 0.4627(4) 0.132(3) Uani 1 1 d U . .
O1E O 0.8290(14) 0.7338(12) 0.4600(8) 0.144(6) Uani 1 1 d U . .
O2E O 0.7648(15) 0.8218(10) 0.4968(11) 0.174(8) Uani 1 1 d DU . .
O3E O 0.9108(16) 0.8288(17) 0.4809(9) 0.211(11) Uani 1 1 d U . .
H3EO H 0.9539 0.8452 0.4644 0.253 Uiso 1 1 d R . .
O4E O 0.7956(19) 0.8327(14) 0.4097(11) 0.190(7) Uani 1 1 d U . .
H4EO H 0.7926 0.8131 0.3814 0.228 Uiso 1 1 d R . .
P1F P 0.8010(12) 0.9707(8) 0.5309(6) 0.106(4) Uani 0.494(9) 1 d PU A -1
O1F O 0.8101(18) 1.0032(13) 0.5818(9) 0.109(5) Uani 0.494(9) 1 d PDU A -1
O2F O 0.7849(18) 1.0219(11) 0.4905(10) 0.108(4) Uani 0.494(9) 1 d PDU A -1
O3F O 0.8768(15) 0.9357(13) 0.5274(11) 0.107(5) Uani 0.494(9) 1 d PDU A -1
H3F H 0.8877 0.8997 0.5114 0.128 Uiso 1 1 d R A -1
O4F O 0.7249(15) 0.9293(9) 0.5239(11) 0.106(5) Uani 0.494(9) 1 d PDU A -1
H4F H 0.7409 0.8897 0.5170 0.127 Uiso 1 1 d R A -1
P1G P 0.9341(11) 1.0642(8) 0.5493(6) 0.105(3) Uani 0.506(9) 1 d PU A -2
O1G O 0.9681(17) 1.1254(10) 0.5637(9) 0.099(4) Uani 0.506(9) 1 d PDU A -2
H1G H 1.0005 1.1232 0.5926 0.149 Uiso 0.506(9) 1 calc PR A -2
O2G O 0.9615(18) 1.0145(12) 0.5870(9) 0.109(4) Uani 0.506(9) 1 d PDU A -2
H2G H 0.9884 1.0310 0.6142 0.163 Uiso 0.506(9) 1 calc PR A -2
O3G O 0.8364(14) 1.0664(13) 0.5388(10) 0.108(4) Uani 0.506(9) 1 d PDU A -2
O1S O 0.9108(10) 0.4414(7) 0.2422(6) 0.005(4) Uani 0.50 1 d P B -1
H1SA H 0.9310 0.4396 0.2762 0.006 Uiso 1 1 d R B -1
H1SB H 0.9224 0.3995 0.2449 0.006 Uiso 1 1 d R B -1
O2S O 0.570(2) 0.3980(15) 0.2134(13) 0.076(12) Uani 0.50 1 d P C -1
H2S2 H 0.6230 0.3825 0.2219 0.092 Uiso 1 1 d R C -1
O5S O 0.985(10) 0.2059(16) 0.2654(13) 0.33(7) Uani 0.50 1 d P D -1
O4G O 0.9560(13) 1.0439(8) 0.4986(6) 0.118(4) Uani 1 1 d DU A -2
H4G H 0.9636 1.0043 0.4987 0.177 Uiso 1 1 calc R A -2
H1S2 H 0.540(11) 0.410(8) 0.193(6) 0.03(6) Uiso 1 1 d . . .
H3S1 H 1.0000 0.249(9) 0.2500 0.01(5) Uiso 1 2 d S . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
C6 S1 C9 92.4(9) . .
C22 S2 C19 91.5(10) . .
C2 N1 C26 119(2) . .
C2 N1 H1A 107.7 . .
C26 N1 H1A 107.7 . .
C2 N1 H1B 107.7 . .
C26 N1 H1B 107.6 . .
H1A N1 H1B 107.1 . .
C3 C2 N1 123(3) . .
C3 C2 H2A 106.5 . .
N1 C2 H2A 106.6 . .
C3 C2 H2B 106.6 . .
N1 C2 H2B 106.7 . .
H2A C2 H2B 106.6 . .
N4 C3 C2 117(3) . .
N4 C3 H3A 108.1 . .
C2 C3 H3A 108.1 . .
N4 C3 H3B 108.0 . .
C2 C3 H3B 108.0 . .
H3A C3 H3B 107.3 . .
C3 N4 C5 124(2) . .
C3 N4 H4A 106.2 . .
C5 N4 H4A 106.3 . .
C3 N4 H4B 106.3 . .
C5 N4 H4B 106.2 . .
H4A N4 H4B 106.4 . .
C6 C5 N4 107.3(18) . .
C6 C5 H5A 110.2 . .
N4 C5 H5A 110.2 . .
C6 C5 H5B 110.3 . .
N4 C5 H5B 110.3 . .
H5A C5 H5B 108.5 . .
C7 C6 C5 127.8(18) . .
C7 C6 S1 111.7(16) . .
C5 C6 S1 120.5(15) . .
C6 C7 C8 112.1(18) . .
C6 C7 H7 123.9 . .
C8 C7 H7 124.0 . .
C9 C8 C7 113.7(18) . .
C9 C8 H8 123.1 . .
C7 C8 H8 123.2 . .
C8 C9 C10 128.5(18) . .
C8 C9 S1 110.1(15) . .
C10 C9 S1 121.4(13) . .
C9 C10 N11 111.2(13) . .
C9 C10 H10A 109.4 . .
N11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
N11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 N11 C10 114.0(13) . .
C12 N11 H11A 108.7 . .
C10 N11 H11A 108.8 . .
C12 N11 H11B 108.8 . .
C10 N11 H11B 108.8 . .
H11A N11 H11B 107.7 . .
N11 C12 C13 108.5(13) . .
N11 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
N11 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N14 C13 C12 109.6(13) . .
N14 C13 H13A 109.7 . .
C12 C13 H13A 109.8 . .
N14 C13 H13B 109.8 . .
C12 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C15 N14 C13 114.8(13) . .
C15 N14 H14A 108.5 . .
C13 N14 H14A 108.5 . .
C15 N14 H14B 108.6 . .
C13 N14 H14B 108.6 . .
H14A N14 H14B 107.5 . .
N14 C15 C16 110.0(14) . .
N14 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
N14 C15 H15B 109.6 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N17 C16 C15 109.8(14) . .
N17 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
N17 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C16 N17 C18 115.3(14) . .
C16 N17 H17A 108.4 . .
C18 N17 H17A 108.4 . .
C16 N17 H17B 108.5 . .
C18 N17 H17B 108.4 . .
H17A N17 H17B 107.5 . .
N17 C18 C19 112.9(14) . .
N17 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
N17 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 128.0(18) . .
C20 C19 S2 111.0(15) . .
C18 C19 S2 121.0(14) . .
C19 C20 C21 114.2(19) . .
C19 C20 H20 122.9 . .
C21 C20 H20 122.9 . .
C22 C21 C20 111(2) . .
C22 C21 H21 124.3 . .
C20 C21 H21 124.2 . .
C21 C22 C23 127(2) . .
C21 C22 S2 111.7(16) . .
C23 C22 S2 121.7(17) . .
N24 C23 C22 111.9(19) . .
N24 C23 H23A 109.3 . .
C22 C23 H23A 109.2 . .
N24 C23 H23B 109.2 . .
C22 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
C23 N24 C25 117(2) . .
C23 N24 H24A 108.0 . .
C25 N24 H24A 108.0 . .
C23 N24 H24B 108.0 . .
C25 N24 H24B 107.9 . .
H24A N24 H24B 107.2 . .
C26 C25 N24 115(3) . .
C26 C25 H25A 108.6 . .
N24 C25 H25A 108.5 . .
C26 C25 H25B 108.5 . .
N24 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C25 C26 N1 118(3) . .
C25 C26 H26A 107.8 . .
N1 C26 H26A 107.8 . .
C25 C26 H26B 108.0 . .
N1 C26 H26B 108.0 . .
H26A C26 H26B 107.2 . .
O2A P1A O1A 114.7(7) . .
O2A P1A O4A 112.2(9) . .
O1A P1A O4A 105.4(8) . .
O2A P1A O3A 107.0(7) . .
O1A P1A O3A 111.9(8) . .
O4A P1A O3A 105.3(8) . .
P1A O3A H3AO 139.0 . .
P1A O4A H4AO 118.2 . .
O2B P1B O1B 107.0(8) . .
O2B P1B O4B 112.8(8) . .
O1B P1B O4B 110.3(8) . .
O2B P1B O3B 105.0(7) . .
O1B P1B O3B 112.8(9) . .
O4B P1B O3B 108.9(8) . .
P1B O3B H3BO 115.0 . .
P1B O4B H4BO 114.5 . .
O2C P1C O1C 118.5(12) . .
O2C P1C O3C 106.1(13) . .
O1C P1C O3C 108.1(9) . .
O2C P1C O4C 99.8(14) . .
O1C P1C O4C 113.0(11) . .
O3C P1C O4C 111.0(12) . .
O2C P1C H3CO 92.9 . .
O1C P1C H3CO 135.8 . .
O3C P1C H3CO 28.8 . .
O4C P1C H3CO 88.8 . .
P1C O3C H3CO 91.3 . .
P1C O4C H4CO 122.5 . .
O2D P1D O1D 121.4(17) . .
O2D P1D O4D 117.8(15) . .
O1D P1D O4D 103.9(12) . .
O2D P1D O3D 102.8(19) . .
O1D P1D O3D 107.0(10) . .
O4D P1D O3D 101.7(13) . .
P1D O3D H3DO 105.2 . .
P1D O4D H4DO 119.3 . .
O2E P1E O3E 113.0(15) . .
O2E P1E O1E 109.7(15) . .
O3E P1E O1E 105.1(18) . .
O2E P1E O4E 114.1(18) . .
O3E P1E O4E 104.1(18) . .
O1E P1E O4E 110.4(15) . .
P1E O3E H3EO 134.5 . .
P1E O4E H4EO 126.9 . .
O3F P1F O4F 112.1(14) . .
O3F P1F O1F 110.9(16) . .
O4F P1F O1F 108.4(15) . .
O3F P1F O2F 110.3(15) . .
O4F P1F O2F 107.9(16) . .
O1F P1F O2F 107.1(13) . .
P1F O3F H3F 134.6 . .
P1F O4F H4F 108.1 . .
O1G P1G O2G 114.5(16) . .
O1G P1G O4G 110.6(14) . .
O2G P1G O4G 108.7(13) . .
O1G P1G O3G 110.2(13) . .
O2G P1G O3G 107.8(14) . .
O4G P1G O3G 104.5(14) . .
P1G O1G H1G 110.0 . .
P1G O2G H2G 117.0 . .
H1SA O1S H1SB 81.4 . .
H2S2 O2S H1S2 142.4 . .
P1G O4G H4G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.722(19) .
S1 C9 1.723(18) .
S2 C22 1.71(2) .
S2 C19 1.715(19) .
N1 C2 1.40(3) .
N1 C26 1.44(3) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
C2 C3 1.39(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.27(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C5 1.54(3) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
C5 C6 1.46(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.34(3) .
C7 C8 1.44(3) .
C7 H7 0.9500 .
C8 C9 1.35(2) .
C8 H8 0.9500 .
C9 C10 1.49(2) .
C10 N11 1.50(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
N11 C12 1.48(2) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C12 C13 1.49(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N14 1.48(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N14 C15 1.47(2) .
N14 H14A 0.9200 .
N14 H14B 0.9200 .
C15 C16 1.50(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N17 1.46(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N17 C18 1.48(2) .
N17 H17A 0.9200 .
N17 H17B 0.9200 .
C18 C19 1.51(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.34(3) .
C20 C21 1.41(3) .
C20 H20 0.9500 .
C21 C22 1.36(3) .
C21 H21 0.9500 .
C22 C23 1.50(3) .
C23 N24 1.42(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
N24 C25 1.46(3) .
N24 H24A 0.9200 .
N24 H24B 0.9200 .
C25 C26 1.43(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
P1A O2A 1.471(14) .
P1A O1A 1.473(13) .
P1A O4A 1.542(14) .
P1A O3A 1.546(13) .
O3A H3AO 1.1480 .
O4A H4AO 0.9002 .
P1B O2B 1.495(13) .
P1B O1B 1.512(14) .
P1B O4B 1.523(15) .
P1B O3B 1.548(14) .
O3B H3BO 0.8502 .
O4B H4BO 0.9500 .
P1C O2C 1.346(19) .
P1C O1C 1.489(15) .
P1C O3C 1.528(17) .
P1C O4C 1.54(2) .
P1C H3CO 1.7654 .
O3C H3CO 0.8505 .
O4C H4CO 0.9502 .
P1D O2D 1.42(2) .
P1D O1D 1.465(18) .
P1D O4D 1.56(2) .
P1D O3D 1.70(2) .
O3D H3DO 0.9789 .
O4D H4DO 0.9497 .
P1E O2E 1.44(2) .
P1E O3E 1.50(3) .
P1E O1E 1.51(3) .
P1E O4E 1.50(3) .
O3E H3EO 0.9500 .
O4E H4EO 0.8512 .
P1F O3F 1.44(3) .
P1F O4F 1.48(3) .
P1F O1F 1.50(3) .
P1F O2F 1.51(3) .
O3F H3F 0.9000 .
O4F H4F 0.9001 .
P1G O1G 1.42(3) .
P1G O2G 1.46(3) .
P1G O4G 1.52(2) .
P1G O3G 1.53(3) .
O1G H1G 0.8435 .
O2G H2G 0.9137 .
O1S H1SA 0.8998 .
O1S H1SB 0.9000 .
O2S H2S2 0.9000 .
O2S H1S2 0.69(16) .
O5S H3S1 1.04(17) .
O4G H4G 0.8400 .
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
N1 H1B O2A 0.92 1.77 2.68(2) 171.7 .
N4 H4A O4B 0.92 1.72 2.64(2) 178.5 2_655
N4 H4B O2A 0.92 2.57 3.25(3) 131.4 .
N11 H11A O2B 0.92 1.79 2.708(18) 174.8 .
N11 H11B O1C 0.92 1.86 2.767(19) 166.2 2_655
N14 H14B O1A 0.92 1.85 2.730(18) 160.0 .
N17 H17B O2C 0.92 1.81 2.69(2) 159.0 .
O3A H3AO O1A 1.15 1.76 2.590(19) 124.4 7_656
O3B H3BO O2A 0.85 1.67 2.520(17) 179.3 2_655
O4B H4BO O1S 0.95 2.14 2.68(2) 114.8 3_445
O3C H3CO S2 0.85 2.96 3.807(19) 179.1 .
O4C H4CO O1B 0.95 1.65 2.60(3) 179.2 2_655
O3D H3DO O1F 0.98 1.72 2.65(4) 156.8 .
O3D H3DO O3F 0.98 2.57 3.28(4) 129.1 .
O4D H4DO O2G 0.95 1.87 2.82(3) 175.9 .
O3F H3F O3E 0.90 1.77 2.67(4) 178.8 .
O4F H4F O2E 0.90 1.60 2.490(10) 172.3 .
O1S H1SA S2 0.90 2.83 3.493(17) 131.6 .
O1S H1SA S1 0.90 2.93 3.623(15) 135.3 3
O1S H1SB O2C 0.90 3.05 3.32(3) 99.2 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C26 N1 C2 C3 175(3) . . . .
N1 C2 C3 N4 69(4) . . . .
C2 C3 N4 C5 166(3) . . . .
C3 N4 C5 C6 166(3) . . . .
N4 C5 C6 C7 -92(2) . . . .
N4 C5 C6 S1 88.2(19) . . . .
C9 S1 C6 C7 0.1(15) . . . .
C9 S1 C6 C5 -179.9(16) . . . .
C5 C6 C7 C8 -179.5(18) . . . .
S1 C6 C7 C8 1(2) . . . .
C6 C7 C8 C9 -1(2) . . . .
C7 C8 C9 C10 -179.1(16) . . . .
C7 C8 C9 S1 1(2) . . . .
C6 S1 C9 C8 -0.7(14) . . . .
C6 S1 C9 C10 179.5(14) . . . .
C8 C9 C10 N11 112(2) . . . .
S1 C9 C10 N11 -68.0(18) . . . .
C9 C10 N11 C12 -54.2(18) . . . .
C10 N11 C12 C13 170.8(13) . . . .
N11 C12 C13 N14 -175.8(13) . . . .
C12 C13 N14 C15 163.0(15) . . . .
C13 N14 C15 C16 -169.9(15) . . . .
N14 C15 C16 N17 -167.4(15) . . . .
C15 C16 N17 C18 176.8(15) . . . .
C16 N17 C18 C19 55(2) . . . .
N17 C18 C19 C20 -98(2) . . . .
N17 C18 C19 S2 82.5(17) . . . .
C22 S2 C19 C20 1.5(14) . . . .
C22 S2 C19 C18 -179.3(14) . . . .
C18 C19 C20 C21 179.2(16) . . . .
S2 C19 C20 C21 -2(2) . . . .
C19 C20 C21 C22 1(2) . . . .
C20 C21 C22 C23 -177.6(19) . . . .
C20 C21 C22 S2 0(2) . . . .
C19 S2 C22 C21 -1.0(16) . . . .
C19 S2 C22 C23 177.0(18) . . . .
C21 C22 C23 N24 102(3) . . . .
S2 C22 C23 N24 -76(2) . . . .
C22 C23 N24 C25 -54(3) . . . .
C23 N24 C25 C26 -176(3) . . . .
N24 C25 C26 N1 178(2) . . . .
C2 N1 C26 C25 175(3) . . . .
