#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:35:21 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126789.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_7126789
loop_
_publ_author_name
'He, Ying-Chun'
'Yan, Yan-Mei'
'Tong, Hong-Bo'
'Ren, Zhen-Xing'
'Wang, Jun-Hong'
'Zhang, Yong-Bin'
'Chao, Jian-Bin'
'Wang, Meng-Liang'
_publ_section_title
;
 Benzenebistriazole-strapped calix[4]pyrrole: a neutral anion receptor
 with CH and NH donor groups that exhibits high sulfate binding affinity
 and selectivity in aqueous solutions.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9364
_journal_page_last               9367
_journal_paper_doi               10.1039/d0cc03655b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'O3.539 S, C44 H52 N10, 2(C4 H12 N1), C H4 O, 0.461(O1)'
_chemical_formula_sum            'C53 H80 N12 O5 S'
_chemical_formula_weight         997.35
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-10
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-12 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.750(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1432(7)
_cell_length_b                   19.0048(9)
_cell_length_c                   21.5747(11)
_cell_measurement_reflns_used    7860
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.34
_cell_volume                     5715.3(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42363
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.930
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8815.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.396
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1480P)²+2.8402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6728
_reflns_number_total             10099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03655b2.cif
_cod_data_source_block           test-14_sqd
_cod_depositor_comments
'Adding full bibliography for 7126788--7126789.cif.'
_cod_database_code               7126789
_shelx_shelxl_version_number     2018/3
_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   0.978
_shelx_estimated_absorpt_t_min   0.967
_exptl_absorpt_special_details   none
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N12B-C54B
 1.52 with sigma of 0.02
 C53A-C54A \\sim C53B-C54B
 with sigma of 0.04
 C51A-C54A \\sim C51B-C54B
 with sigma of 0.04
 C51A-C53A \\sim C51B-C53B
 with sigma of 0.04
 C52A-C54A \\sim C52B-C54B
 with sigma of 0.04
 C52A-C53A \\sim C52B-C53B
 with sigma of 0.04
 C52A-C51A \\sim C52B-C51B
 with sigma of 0.04
 N12A-C54A \\sim N12B-C54B
 with sigma of 0.04
 N12A-C53A \\sim N12B-C53B
 with sigma of 0.04
 N12A-C52A \\sim N12B-C52B
 with sigma of 0.04
 N12A-C51A \\sim N12B-C51B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) \\sim Ueq, Uanis(C53A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(N12B)=Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54B)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(N12A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54A)=
 Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(O2A)=Sof(O4A)=Sof(O3A)=1-FVAR(2)
 Sof(O3)=Sof(O4)=Sof(O2)=FVAR(2)
5.a Riding coordinates:
 C54B(H54D,H54E,H54F,H1), N2(H2), N3(H3), N4(H4), O5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
5.c Me refined with riding coordinates:
 C53B(H53D,H53E,H53F)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C8(H8), C9(H9), C15(H15), C16(H16), C22(H22), C23(H23),
 C32(H32), C35(H35), C37(H37), C38(H38), C39(H39), C41(H41)
5.e Idealised Me refined as rotating group:
 C51A(H51A,H51B,H51C), C52A(H52A,H52B,H52C), C53A(H53A,H53B,H53C), C54A(H54A,
 H54B,H54C), C51B(H51D,H51E,H51F), C52B(H52D,H52E,H52F), C6(H6A,H6B,H6C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_platon_squeeze_void_probe_radius 1.20
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73199(6) 0.58516(4) 0.24868(4) 0.0402(3) Uani 1 1 d . . . A 1
O1 O 0.65331(19) 0.63655(13) 0.25126(12) 0.0539(7) Uani 1 1 d . . . A 1
O3 O 0.8162(3) 0.6233(2) 0.2431(3) 0.088(2) Uani 0.846(10) 1 d . . P A 1
O4 O 0.7465(3) 0.5425(3) 0.3042(2) 0.087(2) Uani 0.846(10) 1 d . . P A 1
N1 N 0.4488(2) 0.61087(16) 0.25988(14) 0.0466(7) Uani 1 1 d . . . B 1
O2 O 0.7020(3) 0.5394(3) 0.1959(2) 0.092(2) Uani 0.846(10) 1 d . . P A 1
N12A N 0.9859(11) 0.9477(12) 0.2540(8) 0.061(5) Uani 0.420(17) 1 d D . P C 1
C51A C 1.0851(10) 0.9518(13) 0.2650(17) 0.167(15) Uani 0.420(17) 1 d D . P C 1
H51A H 1.104334 0.999518 0.259260 0.250 Uiso 0.420(17) 1 calc R U P C 1
H51B H 1.110333 0.921765 0.235975 0.250 Uiso 0.420(17) 1 calc R U P C 1
H51C H 1.109278 0.937137 0.307244 0.250 Uiso 0.420(17) 1 calc R U P C 1
C52A C 0.9368(15) 1.0082(9) 0.2698(16) 0.161(14) Uani 0.420(17) 1 d D . P C 1
H52A H 0.868960 1.001286 0.257758 0.242 Uiso 0.420(17) 1 calc R U P C 1
H52B H 0.956357 1.048250 0.247964 0.242 Uiso 0.420(17) 1 calc R U P C 1
H52C H 0.951839 1.016096 0.314313 0.242 Uiso 0.420(17) 1 calc R U P C 1
C53A C 0.955(2) 0.9458(18) 0.1861(10) 0.191(13) Uani 0.420(17) 1 d D U P C 1
H53A H 0.889071 0.931053 0.176799 0.287 Uiso 0.420(17) 1 calc R U P C 1
H53B H 0.994110 0.913262 0.167752 0.287 Uiso 0.420(17) 1 calc R U P C 1
H53C H 0.960961 0.991891 0.168951 0.287 Uiso 0.420(17) 1 calc R U P C 1
C54A C 0.9492(11) 0.8854(7) 0.2747(10) 0.082(5) Uani 0.420(17) 1 d D . P C 1
H54A H 0.897185 0.869038 0.243576 0.124 Uiso 0.420(17) 1 calc R U P C 1
H54B H 0.926386 0.893895 0.313485 0.124 Uiso 0.420(17) 1 calc R U P C 1
H54C H 0.998806 0.850351 0.281283 0.124 Uiso 0.420(17) 1 calc R U P C 1
N12B N 0.9809(8) 0.9546(8) 0.2329(7) 0.062(3) Uani 0.580(17) 1 d D . P C 2
C51B C 1.0594(10) 0.9539(10) 0.1998(10) 0.153(7) Uani 0.580(17) 1 d D . P C 2
H51D H 1.037647 0.938940 0.157305 0.230 Uiso 0.580(17) 1 calc R U P C 2
H51E H 1.107555 0.922031 0.220002 0.230 Uiso 0.580(17) 1 calc R U P C 2
H51F H 1.085994 1.000403 0.199724 0.230 Uiso 0.580(17) 1 calc R U P C 2
C52B C 0.9079(12) 1.0036(8) 0.2040(9) 0.132(6) Uani 0.580(17) 1 d D . P C 2
H52D H 0.937947 1.046098 0.193061 0.198 Uiso 0.580(17) 1 calc R U P C 2
H52E H 0.865474 1.014305 0.233006 0.198 Uiso 0.580(17) 1 calc R U P C 2
H52F H 0.872078 0.982825 0.166712 0.198 Uiso 0.580(17) 1 calc R U P C 2
C53B C 0.9358(9) 0.8887(6) 0.2237(11) 0.121(7) Uani 0.580(17) 1 d D . P C 2
H53D H 0.882097 0.887274 0.245562 0.182 Uiso 0.580(17) 1 calc R U P C 2
H53E H 0.913849 0.881328 0.179578 0.182 Uiso 0.580(17) 1 calc R U P C 2
H53F H 0.980611 0.852397 0.239619 0.182 Uiso 0.580(17) 1 calc R U P C 2
C54B C 1.014(2) 0.9638(18) 0.3001(8) 0.32(3) Uani 0.580(17) 1 d D . P C 2
H54D H 0.954801 0.989187 0.314773 0.486 Uiso 0.580(17) 1 d R U P C 2
H54E H 1.061591 0.998077 0.305223 0.486 Uiso 0.580(17) 1 d R U P C 2
H54F H 1.022531 0.923457 0.318823 0.486 Uiso 0.580(17) 1 d R U P C 2
H1 H 0.516181 0.611957 0.255973 0.389 Uiso 1 1 d R U . . .
N2 N 0.6067(2) 0.70243(15) 0.36357(13) 0.0426(7) Uani 1 1 d . . . . .
H2 H 0.627406 0.677705 0.334107 0.051 Uiso 1 1 d R U . . .
N3 N 0.6856(2) 0.78921(15) 0.24758(13) 0.0452(7) Uani 1 1 d . . . . .
H3 H 0.686691 0.745411 0.247580 0.054 Uiso 1 1 d R U . . .
N4 N 0.5233(2) 0.70018(16) 0.14263(14) 0.0487(8) Uani 1 1 d . . . . .
H4 H 0.562140 0.673047 0.163174 0.058 Uiso 1 1 d R U . . .
N5 N 0.8534(2) 0.53976(19) 0.49099(16) 0.0583(9) Uani 1 1 d . . . . .
N6 N 0.9027(3) 0.5623(3) 0.54567(18) 0.0849(13) Uani 1 1 d . . . . .
N7 N 0.9689(3) 0.6065(3) 0.53321(18) 0.0827(12) Uani 1 1 d . . . . .
N8 N 1.0277(2) 0.7193(2) 0.18322(17) 0.0622(9) Uani 1 1 d . . . . .
N9 N 1.1071(3) 0.7588(2) 0.1965(2) 0.0730(11) Uani 1 1 d . . . . .
N10 N 1.1329(3) 0.7571(2) 0.2574(2) 0.0705(11) Uani 1 1 d . . . . .
C1 C 0.3722(3) 0.6122(2) 0.21025(18) 0.0489(9) Uani 1 1 d . . . . .
C2 C 0.2900(3) 0.6120(2) 0.2366(2) 0.0637(11) Uani 1 1 d . . . . .
H2A H 0.227508 0.612367 0.214577 0.076 Uiso 1 1 calc R U . . .
C3 C 0.3167(3) 0.6110(2) 0.3019(2) 0.0626(11) Uani 1 1 d . . . . .
H3A H 0.275050 0.610792 0.330972 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4148(3) 0.61049(19) 0.31578(18) 0.0480(9) Uani 1 1 d . . . . .
C5 C 0.4816(3) 0.61090(19) 0.37840(17) 0.0453(8) Uani 1 1 d . . . . .
C6 C 0.4202(3) 0.5959(2) 0.4293(2) 0.0595(11) Uani 1 1 d . . . . .
H6A H 0.372602 0.632081 0.428500 0.089 Uiso 1 1 calc R U . . .
H6B H 0.460538 0.595236 0.469864 0.089 Uiso 1 1 calc R U . . .
H6C H 0.389161 0.551125 0.421400 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5294(3) 0.68170(19) 0.39088(16) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.5113(3) 0.7354(2) 0.42888(18) 0.0559(10) Uani 1 1 d . . . . .
H8 H 0.462593 0.736825 0.452918 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5803(3) 0.7891(2) 0.42518(18) 0.0556(10) Uani 1 1 d . . . . .
H9 H 0.585118 0.831414 0.447107 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6380(3) 0.76811(18) 0.38422(16) 0.0439(8) Uani 1 1 d . . . . .
C11 C 0.7249(3) 0.80304(18) 0.36541(17) 0.0456(9) Uani 1 1 d . . . . .
C12 C 0.8088(3) 0.7509(2) 0.3714(2) 0.0608(11) Uani 1 1 d . . . . .
H12A H 0.791758 0.712293 0.342954 0.091 Uiso 1 1 calc R U . . .
H12B H 0.822687 0.733482 0.413709 0.091 Uiso 1 1 calc R U . . .
H12C H 0.864338 0.774240 0.361179 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7555(3) 0.8648(2) 0.4105(2) 0.0660(12) Uani 1 1 d . . . . .
H13A H 0.810857 0.887395 0.399128 0.099 Uiso 1 1 calc R U . . .
H13B H 0.770933 0.847480 0.452819 0.099 Uiso 1 1 calc R U . . .
H13C H 0.703941 0.898111 0.407733 0.099 Uiso 1 1 calc R U . . .
C14 C 0.7043(2) 0.83200(18) 0.29949(16) 0.0412(8) Uani 1 1 d . . . . .
C15 C 0.7010(2) 0.89970(19) 0.27752(19) 0.0472(9) Uani 1 1 d . . . . .
H15 H 0.711219 0.940123 0.302043 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6797(3) 0.8976(2) 0.21190(19) 0.0513(9) Uani 1 1 d . . . . .
H16 H 0.673122 0.936350 0.185230 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6703(3) 0.82871(19) 0.19361(16) 0.0446(8) Uani 1 1 d . . . . .
C18 C 0.6428(3) 0.7963(2) 0.12891(17) 0.0506(9) Uani 1 1 d . . . . .
C20 C 0.6426(3) 0.8547(2) 0.0802(2) 0.0669(12) Uani 1 1 d . . . . .
H20A H 0.633133 0.834559 0.038841 0.100 Uiso 1 1 calc R U . . .
H20B H 0.702882 0.879074 0.087955 0.100 Uiso 1 1 calc R U . . .
H20C H 0.591601 0.887170 0.083343 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5431(3) 0.7658(2) 0.12079(16) 0.0473(9) Uani 1 1 d . . . . .
C22 C 0.4566(3) 0.7912(2) 0.09085(18) 0.0561(10) Uani 1 1 d . . . . .
H22 H 0.446539 0.834922 0.071481 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3852(3) 0.7400(2) 0.09430(18) 0.0568(10) Uani 1 1 d . . . . .
H23 H 0.320401 0.744110 0.077364 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4276(3) 0.6837(2) 0.12671(17) 0.0493(9) Uani 1 1 d . . . . .
C25 C 0.3861(3) 0.6142(2) 0.14318(19) 0.0542(10) Uani 1 1 d . . . . .
C26 C 0.4518(3) 0.5534(2) 0.1299(2) 0.0672(12) Uani 1 1 d . . . . .
H26A H 0.514353 0.559556 0.154638 0.101 Uiso 1 1 calc R U . . .
H26B H 0.456735 0.553155 0.086094 0.101 Uiso 1 1 calc R U . . .
H26C H 0.425166 0.509504 0.140774 0.101 Uiso 1 1 calc R U . . .
C27 C 0.2866(3) 0.6049(3) 0.1009(2) 0.0749(14) Uani 1 1 d . . . . .
H27A H 0.259407 0.560672 0.110081 0.112 Uiso 1 1 calc R U . . .
H27B H 0.294095 0.605919 0.057461 0.112 Uiso 1 1 calc R U . . .
H27C H 0.244914 0.642471 0.108865 0.112 Uiso 1 1 calc R U . . .
C28 C 0.5574(3) 0.55121(19) 0.37958(17) 0.0477(9) Uani 1 1 d . . . . .
H28A H 0.523985 0.506459 0.374994 0.057 Uiso 1 1 calc R U . . .
H28B H 0.588958 0.556956 0.343325 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6339(3) 0.5478(2) 0.43799(17) 0.0517(9) Uani 1 1 d . . . . .
H29A H 0.670863 0.591062 0.441476 0.062 Uiso 1 1 calc R U . . .
H29B H 0.603131 0.544244 0.474794 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7006(3) 0.4862(2) 0.43678(19) 0.0551(10) Uani 1 1 d . . . . .
H30A H 0.726716 0.487811 0.398017 0.066 Uiso 1 1 calc R U . . .
H30B H 0.663916 0.443037 0.436483 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7835(3) 0.4838(2) 0.4920(2) 0.0672(12) Uani 1 1 d . . . . .
H31A H 0.757817 0.486942 0.530816 0.081 Uiso 1 1 calc R U . . .
H31B H 0.815788 0.438813 0.491746 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8872(3) 0.5694(2) 0.44364(19) 0.0570(10) Uani 1 1 d . . . . .
H32 H 0.865199 0.562573 0.400939 0.068 Uiso 1 1 calc R U . . .
C33 C 0.9615(3) 0.6123(2) 0.47044(19) 0.0572(10) Uani 1 1 d . . . . .
C34 C 1.0274(3) 0.6567(2) 0.4420(2) 0.0557(10) Uani 1 1 d . . . . .
C35 C 1.0176(3) 0.6651(2) 0.37786(19) 0.0526(10) Uani 1 1 d . . . . .
H35 H 0.967646 0.642559 0.351827 0.063 Uiso 1 1 calc R U . . .
C36 C 1.0812(3) 0.7069(2) 0.3511(2) 0.0615(11) Uani 1 1 d . . . . .
C37 C 1.1552(4) 0.7393(3) 0.3905(3) 0.0989(19) Uani 1 1 d . . . . .
H37 H 1.198728 0.766916 0.373508 0.119 Uiso 1 1 calc R U . . .
C38 C 1.1655(5) 0.7315(4) 0.4538(3) 0.112(2) Uani 1 1 d . . . . .
H38 H 1.216010 0.753644 0.479814 0.135 Uiso 1 1 calc R U . . .
C39 C 1.1017(4) 0.6911(3) 0.4797(2) 0.0800(14) Uani 1 1 d . . . . .
H39 H 1.108643 0.686805 0.523162 0.096 Uiso 1 1 calc R U . . .
C40 C 1.0706(3) 0.7170(2) 0.2833(2) 0.0573(10) Uani 1 1 d . . . . .
C41 C 1.0029(3) 0.6929(2) 0.2351(2) 0.0594(11) Uani 1 1 d . . . . .
H41 H 0.950703 0.664097 0.238095 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9851(3) 0.7096(3) 0.1167(2) 0.0807(15) Uani 1 1 d . . . . .
H42A H 1.016506 0.670449 0.099687 0.097 Uiso 1 1 calc R U . . .
H42B H 0.996399 0.751482 0.093379 0.097 Uiso 1 1 calc R U . . .
C43 C 0.8795(3) 0.6957(3) 0.1077(2) 0.0678(12) Uani 1 1 d . . . . .
H43A H 0.868550 0.654917 0.132613 0.081 Uiso 1 1 calc R U . . .
H43B H 0.857286 0.683999 0.063883 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8191(3) 0.7573(3) 0.1258(2) 0.0660(12) Uani 1 1 d . . . . .
H44A H 0.841591 0.770136 0.169304 0.079 Uiso 1 1 calc R U . . .
H44B H 0.827034 0.797717 0.099751 0.079 Uiso 1 1 calc R U . . .
C45 C 0.7133(3) 0.7376(2) 0.11731(19) 0.0551(10) Uani 1 1 d . . . . .
H45A H 0.706558 0.698863 0.145543 0.066 Uiso 1 1 calc R U . . .
H45B H 0.693998 0.720359 0.074722 0.066 Uiso 1 1 calc R U . . .
O5 O 0.7710(7) 0.5121(4) 0.0932(4) 0.204(3) Uani 1 1 d . . . . .
H5 H 0.752899 0.496201 0.124598 0.306 Uiso 1 1 d R U . . .
C46 C 0.6912(14) 0.5211(8) 0.0458(5) 0.267(9) Uani 1 1 d . . . . .
H46A H 0.646609 0.483318 0.047545 0.400 Uiso 1 1 calc R U . . .
H46B H 0.711496 0.520966 0.005529 0.400 Uiso 1 1 calc R U . . .
H46C H 0.660690 0.565102 0.051762 0.400 Uiso 1 1 calc R U . . .
C47 C 0.3378(4) 0.8695(3) 0.3195(3) 0.0939(17) Uani 1 1 d . . . . .
H47A H 0.316537 0.917495 0.319630 0.141 Uiso 1 1 calc R U . . .
H47B H 0.385032 0.860951 0.356228 0.141 Uiso 1 1 calc R U . . .
H47C H 0.284205 0.838591 0.319571 0.141 Uiso 1 1 calc R U . . .
C48 C 0.4598(4) 0.9055(3) 0.2597(3) 0.104(2) Uani 1 1 d . . . . .
H48A H 0.436398 0.953023 0.258528 0.156 Uiso 1 1 calc R U . . .
H48B H 0.486632 0.896268 0.222547 0.156 Uiso 1 1 calc R U . . .
H48C H 0.508391 0.899348 0.296200 0.156 Uiso 1 1 calc R U . . .
C49 C 0.3057(3) 0.8679(3) 0.2068(2) 0.0792(14) Uani 1 1 d . . . . .
H49A H 0.254912 0.834413 0.206823 0.119 Uiso 1 1 calc R U . . .
H49B H 0.333184 0.862045 0.169360 0.119 Uiso 1 1 calc R U . . .
H49C H 0.280385 0.914730 0.207798 0.119 Uiso 1 1 calc R U . . .
C50 C 0.4161(4) 0.7831(3) 0.2621(3) 0.0871(16) Uani 1 1 d . . . . .
H50A H 0.466527 0.776001 0.297382 0.131 Uiso 1 1 calc R U . . .
H50B H 0.440451 0.774818 0.223812 0.131 Uiso 1 1 calc R U . . .
H50C H 0.364551 0.751013 0.264737 0.131 Uiso 1 1 calc R U . . .
N11 N 0.3804(2) 0.85661(16) 0.26269(16) 0.0512(8) Uani 1 1 d . . . . .
O2A O 0.6934(17) 0.5241(9) 0.2512(15) 0.076(9) Uani 0.154(10) 1 d . U P A 2
O4A O 0.801(3) 0.5934(15) 0.3040(13) 0.122(16) Uani 0.154(10) 1 d . . P A 2
O3A O 0.775(3) 0.5924(15) 0.1937(13) 0.112(17) Uani 0.154(10) 1 d . . P A 2
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O3 S1 O1 108.2(2) . . ?
O3 S1 O4 110.9(3) . . ?
O3 S1 O2 112.4(3) . . ?
O4 S1 O1 110.0(2) . . ?
O4 S1 O2 107.6(4) . . ?
O2 S1 O1 107.7(2) . . ?
C1 N1 H1 125.6 . . ?
C4 N1 H1 124.9 . . ?
C4 N1 C1 109.5(3) . . ?
C51A N12A C52A 115.9(19) . . ?
C51A N12A C53A 107.3(19) . . ?
C51A N12A C54A 114.5(18) . . ?
C52A N12A C53A 100.7(19) . . ?
C54A N12A C52A 112.9(16) . . ?
C54A N12A C53A 103.6(19) . . ?
N12A C51A H51A 109.5 . . ?
N12A C51A H51B 109.5 . . ?
N12A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
N12A C52A H52A 109.5 . . ?
N12A C52A H52B 109.5 . . ?
N12A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N12A C53A H53A 109.5 . . ?
N12A C53A H53B 109.5 . . ?
N12A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N12A C54A H54A 109.5 . . ?
N12A C54A H54B 109.5 . . ?
N12A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51B N12B C52B 110.5(12) . . ?
C51B N12B C54B 110.6(16) . . ?
C52B N12B C54B 116.1(17) . . ?
C53B N12B C51B 107.2(14) . . ?
C53B N12B C52B 103.8(12) . . ?
C53B N12B C54B 108.1(15) . . ?
N12B C51B H51D 109.5 . . ?
N12B C51B H51E 109.5 . . ?
N12B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N12B C52B H52D 109.5 . . ?
N12B C52B H52E 109.5 . . ?
N12B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N12B C53B H53D 109.5 . . ?
N12B C53B H53E 109.5 . . ?
N12B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
N12B C54B H54D 102.2 . . ?
N12B C54B H54E 108.1 . . ?
N12B C54B H54F 110.8 . . ?
H54D C54B H54E 103.7 . . ?
H54D C54B H54F 108.1 . . ?
H54E C54B H54F 122.0 . . ?
C7 N2 H2 122.7 . . ?
C10 N2 H2 126.2 . . ?
C10 N2 C7 110.8(3) . . ?
C14 N3 H3 126.2 . . ?
C17 N3 H3 123.2 . . ?
C17 N3 C14 110.4(3) . . ?
C21 N4 H4 126.4 . . ?
C24 N4 H4 121.9 . . ?
C24 N4 C21 111.7(3) . . ?
N6 N5 C31 118.4(4) . . ?
C32 N5 N6 110.1(4) . . ?
C32 N5 C31 131.1(4) . . ?
N7 N6 N5 107.8(4) . . ?
N6 N7 C33 108.7(4) . . ?
N9 N8 C42 118.0(4) . . ?
C41 N8 N9 111.2(4) . . ?
C41 N8 C42 130.7(4) . . ?
N10 N9 N8 106.4(3) . . ?
N9 N10 C40 109.9(4) . . ?
N1 C1 C25 122.2(3) . . ?
C2 C1 N1 106.6(3) . . ?
C2 C1 C25 131.2(4) . . ?
C1 C2 H2A 125.9 . . ?
C1 C2 C3 108.3(4) . . ?
C3 C2 H2A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 H3A 125.9 . . ?
N1 C4 C5 121.8(3) . . ?
C3 C4 N1 107.5(3) . . ?
C3 C4 C5 130.7(4) . . ?
C4 C5 C6 107.2(3) . . ?
C4 C5 C7 110.9(3) . . ?
C4 C5 C28 109.6(3) . . ?
C6 C5 C28 108.9(3) . . ?
C7 C5 C6 109.1(3) . . ?
C7 C5 C28 111.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C5 122.7(3) . . ?
C8 C7 N2 106.6(3) . . ?
C8 C7 C5 130.7(3) . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.6(3) . . ?
C9 C8 H8 126.2 . . ?
C8 C9 H9 125.7 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 H9 125.7 . . ?
N2 C10 C11 123.0(3) . . ?
C9 C10 N2 106.3(3) . . ?
C9 C10 C11 130.6(3) . . ?
C10 C11 C12 110.2(3) . . ?
C10 C11 C13 108.6(3) . . ?
C13 C11 C12 108.0(3) . . ?
C14 C11 C10 112.2(3) . . ?
C14 C11 C12 109.8(3) . . ?
C14 C11 C13 107.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C11 122.2(3) . . ?
C15 C14 N3 106.5(3) . . ?
C15 C14 C11 131.3(3) . . ?
C14 C15 H15 125.9 . . ?
C14 C15 C16 108.2(3) . . ?
C16 C15 H15 125.9 . . ?
C15 C16 H16 125.8 . . ?
C17 C16 C15 108.3(3) . . ?
C17 C16 H16 125.8 . . ?
N3 C17 C18 122.6(3) . . ?
C16 C17 N3 106.6(3) . . ?
C16 C17 C18 130.8(3) . . ?
C17 C18 C20 107.9(3) . . ?
C17 C18 C45 111.8(3) . . ?
C20 C18 C45 109.9(3) . . ?
C21 C18 C17 110.7(3) . . ?
C21 C18 C20 107.9(3) . . ?
C21 C18 C45 108.7(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C18 123.3(3) . . ?
C22 C21 N4 105.3(3) . . ?
C22 C21 C18 131.4(3) . . ?
C21 C22 H22 125.6 . . ?
C21 C22 C23 108.7(3) . . ?
C23 C22 H22 125.6 . . ?
C22 C23 H23 125.9 . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 H23 125.9 . . ?
N4 C24 C25 123.0(3) . . ?
C23 C24 N4 106.2(3) . . ?
C23 C24 C25 130.8(3) . . ?
C1 C25 C24 111.7(3) . . ?
C1 C25 C26 110.1(3) . . ?
C1 C25 C27 108.2(3) . . ?
C24 C25 C26 110.0(3) . . ?
C24 C25 C27 108.1(3) . . ?
C26 C25 C27 108.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C28 H28A 108.3 . . ?
C5 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C5 115.9(3) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.3(3) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C29 C30 C31 114.2(4) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
N5 C31 C30 113.7(3) . . ?
N5 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N5 C32 H32 127.0 . . ?
N5 C32 C33 106.1(4) . . ?
C33 C32 H32 127.0 . . ?
N7 C33 C32 107.3(4) . . ?
N7 C33 C34 121.5(4) . . ?
C32 C33 C34 131.2(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 C39 118.3(4) . . ?
C39 C34 C33 120.0(4) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C40 121.8(4) . . ?
C37 C36 C35 118.4(4) . . ?
C37 C36 C40 119.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(5) . . ?
C38 C39 H39 119.6 . . ?
N10 C40 C36 121.7(4) . . ?
N10 C40 C41 107.2(4) . . ?
C41 C40 C36 131.2(4) . . ?
N8 C41 C40 105.3(4) . . ?
N8 C41 H41 127.3 . . ?
C40 C41 H41 127.3 . . ?
N8 C42 H42A 109.1 . . ?
N8 C42 H42B 109.1 . . ?
N8 C42 C43 112.6(4) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C42 C43 C44 114.7(4) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.0(4) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C18 C45 H45A 108.1 . . ?
C18 C45 H45B 108.1 . . ?
C44 C45 C18 116.8(4) . . ?
C44 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 O5 H5 108.8 . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C47 H47A 109.5 . . ?
N11 C47 H47B 109.5 . . ?
N11 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N11 C49 H49A 109.5 . . ?
N11 C49 H49B 109.5 . . ?
N11 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N11 C50 H50A 109.5 . . ?
N11 C50 H50B 109.5 . . ?
N11 C50 H50C 109.5 . . ?
C47 N11 C49 108.5(4) . . ?
C47 N11 C50 110.5(4) . . ?
C48 N11 C47 110.7(4) . . ?
C48 N11 C49 108.6(4) . . ?
C48 N11 C50 109.3(4) . . ?
C49 N11 C50 109.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.489(3) . ?
S1 O3 1.417(3) . ?
S1 O4 1.433(4) . ?
S1 O2 1.440(4) . ?
N1 H1 0.9704 . ?
N1 C1 1.389(5) . ?
N1 C4 1.372(5) . ?
N12A C51A 1.384(15) . ?
N12A C52A 1.41(2) . ?
N12A C53A 1.46(2) . ?
N12A C54A 1.40(2) . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
N12B C51B 1.417(13) . ?
N12B C52B 1.450(16) . ?
N12B C53B 1.406(17) . ?
N12B C54B 1.456(14) . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C54B H54D 1.0648 . ?
C54B H54E 0.9262 . ?
C54B H54F 0.8656 . ?
N2 H2 0.8797 . ?
N2 C7 1.384(4) . ?
N2 C10 1.374(4) . ?
N3 H3 0.8326 . ?
N3 C14 1.373(4) . ?
N3 C17 1.371(4) . ?
N4 H4 0.8252 . ?
N4 C21 1.378(5) . ?
N4 C24 1.376(5) . ?
N5 N6 1.335(5) . ?
N5 C31 1.455(5) . ?
N5 C32 1.324(5) . ?
N6 N7 1.319(6) . ?
N7 C33 1.345(5) . ?
N8 N9 1.341(5) . ?
N8 C41 1.327(5) . ?
N8 C42 1.471(6) . ?
N9 N10 1.303(5) . ?
N10 C40 1.354(5) . ?
C1 C2 1.377(6) . ?
C1 C25 1.494(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.397(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.369(5) . ?
C4 C5 1.511(5) . ?
C5 C6 1.538(5) . ?
C5 C7 1.510(5) . ?
C5 C28 1.558(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.361(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.423(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(5) . ?
C10 C11 1.511(5) . ?
C11 C12 1.534(5) . ?
C11 C13 1.540(5) . ?
C11 C14 1.507(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(5) . ?
C17 C18 1.515(5) . ?
C18 C20 1.528(5) . ?
C18 C21 1.507(5) . ?
C18 C45 1.545(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.413(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(5) . ?
C24 C25 1.511(5) . ?
C25 C26 1.540(6) . ?
C25 C27 1.552(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.508(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.523(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 C34 1.466(6) . ?
C34 C35 1.377(6) . ?
C34 C39 1.379(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(6) . ?
C36 C37 1.378(6) . ?
C36 C40 1.458(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(6) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.496(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.538(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.523(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O5 H5 0.8203 . ?
O5 C46 1.401(16) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 N11 1.474(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 N11 1.468(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 N11 1.479(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 N11 1.487(5) . ?
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
_geom_torsion_publ_flag
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C25 C24 -68.9(5) . . . . ?
N1 C1 C25 C26 53.7(5) . . . . ?
N1 C1 C25 C27 172.3(4) . . . . ?
N1 C4 C5 C6 -169.3(3) . . . . ?
N1 C4 C5 C7 71.7(4) . . . . ?
N1 C4 C5 C28 -51.3(4) . . . . ?
N2 C7 C8 C9 -1.1(4) . . . . ?
N2 C10 C11 C12 -46.1(4) . . . . ?
N2 C10 C11 C13 -164.2(3) . . . . ?
N2 C10 C11 C14 76.6(4) . . . . ?
N3 C14 C15 C16 0.3(4) . . . . ?
N3 C17 C18 C20 -173.9(3) . . . . ?
N3 C17 C18 C21 68.2(4) . . . . ?
N3 C17 C18 C45 -53.1(5) . . . . ?
N4 C21 C22 C23 -0.7(4) . . . . ?
N4 C24 C25 C1 78.7(5) . . . . ?
N4 C24 C25 C26 -43.8(5) . . . . ?
N4 C24 C25 C27 -162.4(4) . . . . ?
N5 N6 N7 C33 0.2(6) . . . . ?
N5 C32 C33 N7 -0.1(5) . . . . ?
N5 C32 C33 C34 178.1(4) . . . . ?
N6 N5 C31 C30 151.5(4) . . . . ?
N6 N5 C32 C33 0.2(5) . . . . ?
N6 N7 C33 C32 -0.1(5) . . . . ?
N6 N7 C33 C34 -178.4(4) . . . . ?
N7 C33 C34 C35 -177.2(4) . . . . ?
N7 C33 C34 C39 3.0(6) . . . . ?
N8 N9 N10 C40 -0.2(5) . . . . ?
N8 C42 C43 C44 65.4(6) . . . . ?
N9 N8 C41 C40 -0.2(5) . . . . ?
N9 N8 C42 C43 -153.2(4) . . . . ?
N9 N10 C40 C36 -179.0(4) . . . . ?
N9 N10 C40 C41 0.0(5) . . . . ?
N10 C40 C41 N8 0.1(5) . . . . ?
C1 N1 C4 C3 0.5(4) . . . . ?
C1 N1 C4 C5 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C1 C25 C24 110.5(5) . . . . ?
C2 C1 C25 C26 -127.0(5) . . . . ?
C2 C1 C25 C27 -8.4(6) . . . . ?
C2 C3 C4 N1 -0.2(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C3 C4 C5 C6 12.1(6) . . . . ?
C3 C4 C5 C7 -107.0(5) . . . . ?
C3 C4 C5 C28 130.1(4) . . . . ?
C4 N1 C1 C2 -0.6(4) . . . . ?
C4 N1 C1 C25 178.9(3) . . . . ?
C4 C5 C7 N2 -78.7(4) . . . . ?
C4 C5 C7 C8 102.8(5) . . . . ?
C4 C5 C28 C29 176.2(3) . . . . ?
C5 C7 C8 C9 177.6(4) . . . . ?
C5 C28 C29 C30 176.7(3) . . . . ?
C6 C5 C7 N2 163.4(3) . . . . ?
C6 C5 C7 C8 -15.1(6) . . . . ?
C6 C5 C28 C29 -66.9(4) . . . . ?
C7 N2 C10 C9 0.2(4) . . . . ?
C7 N2 C10 C11 176.5(3) . . . . ?
C7 C5 C28 C29 53.3(4) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C8 C9 C10 N2 -0.9(4) . . . . ?
C8 C9 C10 C11 -176.8(4) . . . . ?
C9 C10 C11 C12 129.2(4) . . . . ?
C9 C10 C11 C13 11.0(5) . . . . ?
C9 C10 C11 C14 -108.1(4) . . . . ?
C10 N2 C7 C5 -178.2(3) . . . . ?
C10 N2 C7 C8 0.6(4) . . . . ?
C10 C11 C14 N3 -67.8(4) . . . . ?
C10 C11 C14 C15 113.3(4) . . . . ?
C11 C14 C15 C16 179.3(4) . . . . ?
C12 C11 C14 N3 55.1(4) . . . . ?
C12 C11 C14 C15 -123.8(4) . . . . ?
C13 C11 C14 N3 172.5(3) . . . . ?
C13 C11 C14 C15 -6.4(5) . . . . ?
C14 N3 C17 C16 0.1(4) . . . . ?
C14 N3 C17 C18 -176.7(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 N3 0.1(4) . . . . ?
C15 C16 C17 C18 176.5(4) . . . . ?
C16 C17 C18 C20 10.2(6) . . . . ?
C16 C17 C18 C21 -107.7(4) . . . . ?
C16 C17 C18 C45 131.0(4) . . . . ?
C17 N3 C14 C11 -179.4(3) . . . . ?
C17 N3 C14 C15 -0.2(4) . . . . ?
C17 C18 C21 N4 -82.3(4) . . . . ?
C17 C18 C21 C22 100.4(5) . . . . ?
C17 C18 C45 C44 -55.3(4) . . . . ?
C18 C21 C22 C23 177.0(4) . . . . ?
C20 C18 C21 N4 159.9(4) . . . . ?
C20 C18 C21 C22 -17.5(6) . . . . ?
C20 C18 C45 C44 64.5(5) . . . . ?
C21 N4 C24 C23 -0.3(4) . . . . ?
C21 N4 C24 C25 178.4(3) . . . . ?
C21 C18 C45 C44 -177.7(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 N4 -0.1(4) . . . . ?
C22 C23 C24 C25 -178.7(4) . . . . ?
C23 C24 C25 C1 -102.9(5) . . . . ?
C23 C24 C25 C26 134.5(4) . . . . ?
C23 C24 C25 C27 16.0(6) . . . . ?
C24 N4 C21 C18 -177.3(3) . . . . ?
C24 N4 C21 C22 0.6(4) . . . . ?
C25 C1 C2 C3 -179.0(4) . . . . ?
C28 C5 C7 N2 43.4(4) . . . . ?
C28 C5 C7 C8 -135.1(4) . . . . ?
C28 C29 C30 C31 175.4(3) . . . . ?
C29 C30 C31 N5 -68.7(5) . . . . ?
C31 N5 N6 N7 172.7(4) . . . . ?
C31 N5 C32 C33 -171.6(4) . . . . ?
C32 N5 N6 N7 -0.2(5) . . . . ?
C32 N5 C31 C30 -37.3(6) . . . . ?
C32 C33 C34 C35 4.9(7) . . . . ?
C32 C33 C34 C39 -174.9(5) . . . . ?
C33 C34 C35 C36 -179.4(4) . . . . ?
C33 C34 C39 C38 178.5(5) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C34 C35 C36 C40 -179.1(4) . . . . ?
C35 C34 C39 C38 -1.4(8) . . . . ?
C35 C36 C37 C38 -0.7(9) . . . . ?
C35 C36 C40 N10 -179.4(4) . . . . ?
C35 C36 C40 C41 1.8(7) . . . . ?
C36 C37 C38 C39 -0.2(11) . . . . ?
C36 C40 C41 N8 179.0(4) . . . . ?
C37 C36 C40 N10 0.9(7) . . . . ?
C37 C36 C40 C41 -177.8(5) . . . . ?
C37 C38 C39 C34 1.3(10) . . . . ?
C39 C34 C35 C36 0.5(6) . . . . ?
C40 C36 C37 C38 178.9(6) . . . . ?
C41 N8 N9 N10 0.2(5) . . . . ?
C41 N8 C42 C43 29.6(7) . . . . ?
C42 N8 N9 N10 -177.5(4) . . . . ?
C42 N8 C41 C40 177.2(4) . . . . ?
C42 C43 C44 C45 -178.0(4) . . . . ?
C43 C44 C45 C18 -175.5(3) . . . . ?
C45 C18 C21 N4 40.8(5) . . . . ?
C45 C18 C21 C22 -136.5(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 181 35 ' '
2 0.000 0.500 0.000 181 35 ' '
3 0.377 0.644 0.972 21 0 ' '
4 0.377 0.856 0.472 21 0 ' '
5 0.623 0.144 0.528 21 0 ' '
6 0.623 0.356 0.028 21 0 ' '
