#------------------------------------------------------------------------------
#$Date: 2025-10-03 04:43:45 +0300 (Fri, 03 Oct 2025) $
#$Revision: 302351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250943.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_7250943
loop_
_publ_author_name
'Wang, Fang'
'Hua, Kai'
_publ_section_title
;
 Tetraimidazolium macrocycle: a versatile building block and precursor for
 box-type coordination cages
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              36704
_journal_page_last               36709
_journal_paper_doi               10.1039/D5RA05896A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'	C30 H32 N8, 2(C10 H6 O6 S2), 2(C2 H3 N), 5(H2 O)'
_chemical_formula_sum            'C54 H60 N10 O17 S4'
_chemical_formula_weight         1249.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2nv7vm
_audit_creation_date             2019-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-28 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.076(2)
_cell_angle_beta                 93.461(2)
_cell_angle_gamma                91.759(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1874(10)
_cell_length_b                   13.5426(9)
_cell_length_c                   16.6450(11)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.33
_cell_volume                     2887.3(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      166.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49194
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         2.205
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.9434.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless??
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1308.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0821
_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)+(0.0395P)²+25.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8437
_reflns_number_total             10444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra05896a2.cif
_cod_data_source_block           mo_h19012701_0m_a
_cod_original_formula_sum        '	C54 H60 N10 O17 S4'
_cod_database_code               7250943
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O14(H14A,H14B), O16(H16A,H16B), O13(H13A,H13B), O15(H15C,H15D)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C7(H7A,H7B), C15(H15A,H15B), C30(H30A,H30B),
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C14(H14), C25(H25), C39(H39), C43(H43), C10(H10), C2(H2), C49(H49),
 C13(H13), C33(H33), C24(H24), C38(H38), C34(H34), C37(H37), C44(H44), C48(H48),
  C3(H3), C42(H42), C47(H47), C12(H12), C4(H4), C27(H27), C9(H9), C18(H18),
 C29(H29), C28(H28), C8(H8), C32(H32), C5(H5), C17(H17), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S3 S 0.85237(10) 0.96123(10) 0.67660(8) 0.0222(3) Uani 1 1 d . . . . .
S2 S 0.72080(10) -0.03801(10) 0.33759(8) 0.0223(3) Uani 1 1 d . . . . .
S1 S 0.65844(10) 0.42604(10) 0.13153(8) 0.0232(3) Uani 1 1 d . . . . .
S4 S 0.76952(11) 0.45789(10) 0.83600(9) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.5709(3) 0.4371(3) 0.0781(2) 0.0281(9) Uani 1 1 d . . . . .
O7 O 0.9076(3) 0.9459(3) 0.6025(2) 0.0293(9) Uani 1 1 d . . . . .
O6 O 0.6477(3) -0.1236(3) 0.3157(3) 0.0297(9) Uani 1 1 d . . . . .
O9 O 0.8739(3) 1.0600(3) 0.7300(2) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.8018(3) -0.0460(3) 0.2812(3) 0.0326(10) Uani 1 1 d . . . . .
O3 O 0.7356(3) 0.3646(3) 0.0881(2) 0.0305(9) Uani 1 1 d . . . . .
O5 O 0.7582(3) -0.0181(3) 0.4238(3) 0.0366(10) Uani 1 1 d . . . . .
O14 O 0.4914(3) 0.1792(3) 0.5789(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.537018 0.133507 0.574507 0.055 Uiso 1 1 d G . . . .
H14B H 0.439025 0.151303 0.595968 0.055 Uiso 1 1 d G . . . .
O12 O 0.8215(3) 0.3704(3) 0.7945(3) 0.0395(11) Uani 1 1 d . . . . .
O1 O 0.7002(3) 0.5227(3) 0.1815(3) 0.0337(10) Uani 1 1 d . . . . .
N4 N 0.6976(3) 0.2117(3) 0.8797(3) 0.0228(10) Uani 1 1 d . . . . .
N3 N 0.5508(3) 0.2656(3) 0.8550(3) 0.0212(9) Uani 1 1 d . . . . .
N2 N 0.3830(4) 0.2904(3) 0.9075(3) 0.0241(10) Uani 1 1 d . . . . .
O16 O 0.9900(4) 0.7150(4) 0.1679(3) 0.0453(12) Uani 1 1 d . . . . .
H16A H 0.944451 0.671113 0.139187 0.068 Uiso 1 1 d G . . . .
H16B H 1.047260 0.685213 0.160110 0.068 Uiso 1 1 d G . . . .
N8 N 1.1947(3) 0.7408(3) 0.4277(3) 0.0269(11) Uani 1 1 d . . . . .
O13 O 0.4988(4) 0.3753(4) 0.6819(3) 0.0427(11) Uani 1 1 d . . . . .
H13A H 0.508425 0.314629 0.653004 0.064 Uiso 1 1 d G . . . .
H13B H 0.555069 0.392911 0.712450 0.064 Uiso 1 1 d G . . . .
N5 N 0.7523(3) 0.7141(3) 0.4280(3) 0.0222(10) Uani 1 1 d . . . . .
O8 O 0.7437(3) 0.9347(3) 0.6592(3) 0.0384(11) Uani 1 1 d . . . . .
N7 N 1.0549(4) 0.8141(3) 0.4106(3) 0.0277(11) Uani 1 1 d . . . . .
O15 O 0.6499(4) 0.0548(4) 0.5626(3) 0.0523(13) Uani 1 1 d . . . . .
H15C H 0.662267 0.012518 0.516867 0.078 Uiso 1 1 d G . . . .
H15D H 0.667442 0.023478 0.601247 0.078 Uiso 1 1 d G . . . .
O11 O 0.6728(3) 0.4669(3) 0.7947(4) 0.0506(13) Uani 1 1 d . . . . .
N1 N 0.2540(3) 0.2049(3) 0.9328(3) 0.0251(10) Uani 1 1 d . . . . .
O10 O 0.7662(5) 0.4629(4) 0.9224(3) 0.0579(15) Uani 1 1 d . . . . .
N6 N 0.8773(3) 0.7792(3) 0.3764(3) 0.0240(10) Uani 1 1 d . . . . .
O17 O 0.8490(4) 0.5787(5) 0.0760(4) 0.0574(15) Uani 1 1 d . . . . .
C23 C 0.8286(4) 0.7843(4) 0.4431(3) 0.0208(11) Uani 1 1 d . . . . .
H23 H 0.844938 0.830838 0.494582 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6308(4) 0.2777(4) 0.9094(3) 0.0233(12) Uani 1 1 d . . . . .
H14 H 0.638391 0.325840 0.960953 0.028 Uiso 1 1 calc R . . . .
C25 C 0.8332(4) 0.7005(4) 0.3148(3) 0.0251(12) Uani 1 1 d . . . . .
H25 H 0.854606 0.678929 0.260366 0.030 Uiso 1 1 calc R . . . .
C39 C 0.6897(4) 0.1311(4) 0.2801(3) 0.0226(11) Uani 1 1 d . . . . .
H39 H 0.752285 0.117278 0.255314 0.027 Uiso 1 1 calc R . . . .
C46 C 0.8711(4) 0.7202(4) 0.7834(3) 0.0218(11) Uani 1 1 d . . . . .
C45 C 0.9738(4) 0.7290(4) 0.8156(3) 0.0246(12) Uani 1 1 d . . . . .
C35 C 0.6354(4) 0.2167(4) 0.2684(3) 0.0211(11) Uani 1 1 d . . . . .
C43 C 0.8349(4) 0.7945(4) 0.7421(3) 0.0219(11) Uani 1 1 d . . . . .
H43 H 0.765702 0.790360 0.721566 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3082(4) 0.2216(4) 0.8739(3) 0.0238(12) Uani 1 1 d . . . . .
H10 H 0.296729 0.190239 0.816852 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1292(4) -0.0378(4) 1.0680(3) 0.0252(12) Uani 1 1 d . . . . .
H2 H 0.088798 -0.041901 1.112595 0.030 Uiso 1 1 calc R . . . .
C36 C 0.5412(4) 0.2365(4) 0.3056(3) 0.0248(12) Uani 1 1 d . . . . .
C49 C 0.8081(4) 0.6369(4) 0.7913(3) 0.0225(11) Uani 1 1 d . . . . .
H49 H 0.739130 0.630587 0.770072 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6601(4) 0.1547(4) 0.8039(3) 0.0277(12) Uani 1 1 d . . . . .
H13 H 0.693552 0.101891 0.769305 0.033 Uiso 1 1 calc R . . . .
C33 C 0.4866(4) 0.3197(4) 0.2899(4) 0.0285(13) Uani 1 1 d . . . . .
H33 H 0.424977 0.335678 0.315744 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7547(4) 0.6603(4) 0.3461(3) 0.0259(12) Uani 1 1 d . . . . .
H24 H 0.709507 0.605742 0.318042 0.031 Uiso 1 1 calc R . . . .
C38 C 0.5597(4) 0.0892(4) 0.3646(4) 0.0275(12) Uani 1 1 d . . . . .
H38 H 0.534513 0.045809 0.397117 0.033 Uiso 1 1 calc R . . . .
C41 C 0.8975(4) 0.8713(4) 0.7316(3) 0.0206(11) Uani 1 1 d . . . . .
C34 C 0.6699(4) 0.2778(4) 0.2164(3) 0.0267(12) Uani 1 1 d . . . . .
H34 H 0.732599 0.264823 0.191506 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5065(4) 0.1711(4) 0.3544(4) 0.0298(13) Uani 1 1 d . . . . .
H37 H 0.444724 0.184283 0.380647 0.036 Uiso 1 1 calc R . . . .
C40 C 0.6528(4) 0.0690(4) 0.3264(3) 0.0234(11) Uani 1 1 d . . . . .
C44 C 1.0363(4) 0.8118(4) 0.8054(4) 0.0268(12) Uani 1 1 d . . . . .
H44 H 1.104570 0.819605 0.828333 0.032 Uiso 1 1 calc R . . . .
C48 C 0.9494(4) 0.5736(4) 0.8625(4) 0.0290(13) Uani 1 1 d . . . . .
H48 H 0.975337 0.523364 0.888780 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6946(4) 0.5932(4) 0.5093(3) 0.0262(12) Uani 1 1 d . . . . .
C1 C 0.1960(4) -0.1135(4) 1.0411(3) 0.0224(11) Uani 1 1 d . . . . .
C6 C 0.1772(4) 0.0508(4) 0.9649(3) 0.0236(11) Uani 1 1 d . . . . .
C3 C 0.1205(4) 0.0434(4) 1.0312(4) 0.0291(13) Uani 1 1 d . . . . .
H3 H 0.075027 0.094882 1.051341 0.035 Uiso 1 1 calc R . . . .
C42 C 1.0003(4) 0.8804(4) 0.7633(4) 0.0258(12) Uani 1 1 d . . . . .
H42 H 1.043901 0.934019 0.755325 0.031 Uiso 1 1 calc R . . . .
C47 C 1.0109(4) 0.6546(4) 0.8561(4) 0.0307(13) Uani 1 1 d . . . . .
H47 H 1.079202 0.660853 0.879044 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5681(5) 0.1871(4) 0.7879(4) 0.0305(13) Uani 1 1 d . . . . .
H12 H 0.523452 0.161673 0.740238 0.037 Uiso 1 1 calc R . . . .
C31 C 0.6133(4) 0.3559(4) 0.2015(3) 0.0237(11) Uani 1 1 d . . . . .
C11 C 0.4619(4) 0.3292(4) 0.8629(4) 0.0288(13) Uani 1 1 d . . . . .
H11A H 0.483650 0.399216 0.892530 0.035 Uiso 1 1 calc R . . . .
H11B H 0.433220 0.331661 0.807051 0.035 Uiso 1 1 calc R . . . .
C4 C 0.2548(4) -0.1051(4) 0.9759(3) 0.0250(12) Uani 1 1 d . . . . .
H4 H 0.302007 -0.155305 0.956828 0.030 Uiso 1 1 calc R . . . .
C27 C 1.0795(5) 0.8334(5) 0.4942(4) 0.0357(15) Uani 1 1 d . . . . .
H27 H 1.041544 0.871414 0.536358 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3739(5) 0.3180(5) 0.9917(4) 0.0335(14) Uani 1 1 d . . . . .
H9 H 0.416581 0.365408 1.031210 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7702(4) 0.5806(4) 0.5672(4) 0.0280(12) Uani 1 1 d . . . . .
H18 H 0.817517 0.635307 0.590648 0.034 Uiso 1 1 calc R . . . .
C50 C 0.8468(4) 0.5651(4) 0.8297(3) 0.0250(12) Uani 1 1 d . . . . .
C29 C 1.1261(4) 0.7576(4) 0.3717(4) 0.0285(13) Uani 1 1 d . . . . .
H29 H 1.127274 0.733567 0.313559 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6821(5) 0.6951(4) 0.4877(4) 0.0311(13) Uani 1 1 d . . . . .
H22A H 0.611490 0.698237 0.464909 0.037 Uiso 1 1 calc R . . . .
H22B H 0.693015 0.749287 0.538854 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1624(4) 0.1356(4) 0.9208(4) 0.0310(13) Uani 1 1 d . . . . .
H7A H 0.147272 0.106527 0.860956 0.037 Uiso 1 1 calc R . . . .
H7B H 0.103459 0.174557 0.941962 0.037 Uiso 1 1 calc R . . . .
C28 C 1.1674(5) 0.7886(5) 0.5053(4) 0.0341(14) Uani 1 1 d . . . . .
H28 H 1.203687 0.789622 0.556622 0.041 Uiso 1 1 calc R . . . .
C15 C 0.7993(4) 0.2043(5) 0.9202(4) 0.0287(13) Uani 1 1 d . . . . .
H15A H 0.816092 0.266944 0.963406 0.034 Uiso 1 1 calc R . . . .
H15B H 0.850807 0.198903 0.878691 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2923(5) 0.2641(5) 1.0068(4) 0.0354(14) Uani 1 1 d . . . . .
H8 H 0.266277 0.266884 1.059193 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5204(4) 0.3773(4) 0.2387(4) 0.0287(13) Uani 1 1 d . . . . .
H32 H 0.481749 0.431587 0.228026 0.034 Uiso 1 1 calc R . . . .
C5 C 0.2449(4) -0.0246(4) 0.9390(3) 0.0256(12) Uani 1 1 d . . . . .
H5 H 0.285471 -0.020307 0.894555 0.031 Uiso 1 1 calc R . . . .
C17 C 0.7781(4) 0.4900(4) 0.5915(4) 0.0282(12) Uani 1 1 d . . . . .
H17 H 0.830646 0.482831 0.631102 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7097(4) 0.4098(4) 0.5582(4) 0.0275(12) Uani 1 1 d . . . . .
N10 N 0.9829(5) 0.5953(5) 0.4367(5) 0.0594(19) Uani 1 1 d . . . . .
C30 C 1.2884(4) 0.6877(5) 0.4106(4) 0.0322(14) Uani 1 1 d . . . . .
H30A H 1.347090 0.733022 0.437277 0.039 Uiso 1 1 calc R . . . .
H30B H 1.295522 0.671082 0.350231 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6353(4) 0.4200(5) 0.4988(4) 0.0316(13) Uani 1 1 d . . . . .
H19 H 0.589261 0.364496 0.474325 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6279(5) 0.5124(5) 0.4750(4) 0.0332(14) Uani 1 1 d . . . . .
H20 H 0.576281 0.519459 0.434570 0.040 Uiso 1 1 calc R . . . .
C54 C 0.9416(6) 0.5213(6) 0.4071(5) 0.0474(18) Uani 1 1 d . . . . .
C26 C 0.9641(4) 0.8447(5) 0.3702(4) 0.0340(14) Uani 1 1 d . . . . .
H26A H 0.950787 0.915863 0.396498 0.041 Uiso 1 1 calc R . . . .
H26B H 0.974951 0.840842 0.311227 0.041 Uiso 1 1 calc R . . . .
N9 N 0.4789(6) 0.0797(6) 0.9273(6) 0.079(3) Uani 1 1 d . . . . .
C52 C 0.5248(6) 0.0098(7) 0.9032(6) 0.058(2) Uani 1 1 d . . . . .
C51 C 0.5845(7) -0.0795(6) 0.8751(6) 0.073(3) Uani 1 1 d . . . . .
H51A H 0.561905 -0.112360 0.817888 0.110 Uiso 1 1 calc GR . . . .
H51B H 0.574762 -0.127311 0.910561 0.110 Uiso 1 1 calc GR . . . .
H51C H 0.656648 -0.058508 0.878161 0.110 Uiso 1 1 calc GR . . . .
C53 C 0.8864(8) 0.4253(7) 0.3714(7) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.866405 0.421784 0.313117 0.124 Uiso 1 1 calc GR . . . .
H53B H 0.825503 0.420251 0.401431 0.124 Uiso 1 1 calc GR . . . .
H53C H 0.930114 0.369223 0.375618 0.124 Uiso 1 1 calc GR . . . .
H17A H 0.824(5) 0.539(5) 0.025(4) 0.035(18) Uiso 1 1 d . . . . .
H17B H 0.805(11) 0.549(10) 0.106(9) 0.15(5) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
O7 S3 O8 112.8(3) . . ?
O7 S3 C41 105.9(2) . . ?
O9 S3 O7 112.6(2) . . ?
O9 S3 O8 113.5(3) . . ?
O9 S3 C41 106.8(2) . . ?
O8 S3 C41 104.3(2) . . ?
O6 S2 O4 112.7(2) . . ?
O6 S2 O5 112.1(3) . . ?
O6 S2 C40 105.7(2) . . ?
O4 S2 C40 106.4(2) . . ?
O5 S2 O4 113.1(3) . . ?
O5 S2 C40 106.0(2) . . ?
O2 S1 O3 113.1(2) . . ?
O2 S1 O1 112.8(2) . . ?
O2 S1 C31 105.9(2) . . ?
O3 S1 C31 105.2(2) . . ?
O1 S1 O3 112.6(3) . . ?
O1 S1 C31 106.5(3) . . ?
O12 S4 C50 105.8(3) . . ?
O11 S4 O12 112.2(3) . . ?
O11 S4 C50 106.8(3) . . ?
O10 S4 O12 111.9(3) . . ?
O10 S4 O11 114.3(4) . . ?
O10 S4 C50 105.0(3) . . ?
H14A O14 H14B 104.5 . . ?
C14 N4 C13 109.4(5) . . ?
C14 N4 C15 124.7(5) . . ?
C13 N4 C15 125.9(5) . . ?
C14 N3 C12 108.7(4) . . ?
C14 N3 C11 125.2(5) . . ?
C12 N3 C11 126.1(5) . . ?
C10 N2 C11 126.0(5) . . ?
C10 N2 C9 108.4(5) . . ?
C9 N2 C11 125.6(5) . . ?
H16A O16 H16B 104.5 . . ?
C29 N8 C28 108.9(5) . . ?
C29 N8 C30 125.8(5) . . ?
C28 N8 C30 125.1(5) . . ?
H13A O13 H13B 104.6 . . ?
C23 N5 C24 107.7(4) . . ?
C23 N5 C22 125.7(5) . . ?
C24 N5 C22 126.5(5) . . ?
C27 N7 C26 126.5(5) . . ?
C29 N7 C27 108.6(5) . . ?
C29 N7 C26 124.8(5) . . ?
H15C O15 H15D 104.4 . . ?
C10 N1 C7 125.1(5) . . ?
C10 N1 C8 109.4(5) . . ?
C8 N1 C7 125.4(5) . . ?
C23 N6 C25 108.5(5) . . ?
C23 N6 C26 124.7(5) . . ?
C25 N6 C26 126.8(5) . . ?
H17A O17 H17B 95(9) . . ?
N5 C23 H23 125.2 . . ?
N6 C23 N5 109.6(5) . . ?
N6 C23 H23 125.2 . . ?
N4 C14 N3 108.2(5) . . ?
N4 C14 H14 125.9 . . ?
N3 C14 H14 125.9 . . ?
N6 C25 H25 126.3 . . ?
C24 C25 N6 107.5(5) . . ?
C24 C25 H25 126.3 . . ?
C35 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C35 120.7(5) . . ?
C45 C46 C43 118.8(5) . . ?
C49 C46 C45 119.5(5) . . ?
C49 C46 C43 121.7(5) . . ?
C46 C45 C44 118.7(5) . . ?
C47 C45 C46 119.2(5) . . ?
C47 C45 C44 122.2(5) . . ?
C39 C35 C36 119.2(5) . . ?
C34 C35 C39 121.0(5) . . ?
C34 C35 C36 119.6(5) . . ?
C46 C43 H43 119.5 . . ?
C41 C43 C46 121.0(5) . . ?
C41 C43 H43 119.5 . . ?
N2 C10 H10 125.8 . . ?
N1 C10 N2 108.5(5) . . ?
N1 C10 H10 125.8 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.1(5) . . ?
C33 C36 C35 118.0(5) . . ?
C37 C36 C35 118.3(5) . . ?
C37 C36 C33 123.8(5) . . ?
C46 C49 H49 120.0 . . ?
C50 C49 C46 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
N4 C13 H13 126.2 . . ?
C12 C13 N4 107.6(5) . . ?
C12 C13 H13 126.2 . . ?
C36 C33 H33 119.2 . . ?
C32 C33 C36 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
N5 C24 H24 126.7 . . ?
C25 C24 N5 106.7(5) . . ?
C25 C24 H24 126.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C40 119.9(5) . . ?
C40 C38 H38 120.0 . . ?
C43 C41 S3 120.6(4) . . ?
C43 C41 C42 120.6(5) . . ?
C42 C41 S3 118.8(4) . . ?
C35 C34 H34 119.9 . . ?
C31 C34 C35 120.3(5) . . ?
C31 C34 H34 119.9 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 H37 119.3 . . ?
C39 C40 S2 119.4(4) . . ?
C39 C40 C38 120.4(5) . . ?
C38 C40 S2 120.2(4) . . ?
C45 C44 H44 119.3 . . ?
C42 C44 C45 121.3(5) . . ?
C42 C44 H44 119.3 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C50 119.8(5) . . ?
C50 C48 H48 120.1 . . ?
C18 C21 C22 120.8(5) . . ?
C20 C21 C18 118.5(5) . . ?
C20 C21 C22 120.7(5) . . ?
C2 C1 C4 118.1(5) . . ?
C2 C1 C15 120.1(5) . 2_657 ?
C4 C1 C15 121.7(5) . 2_657 ?
C3 C6 C7 120.9(5) . . ?
C5 C6 C3 117.7(5) . . ?
C5 C6 C7 121.4(5) . . ?
C2 C3 C6 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C6 C3 H3 119.6 . . ?
C41 C42 H42 120.2 . . ?
C44 C42 C41 119.6(5) . . ?
C44 C42 H42 120.2 . . ?
C45 C47 H47 119.7 . . ?
C48 C47 C45 120.7(5) . . ?
C48 C47 H47 119.7 . . ?
N3 C12 H12 126.9 . . ?
C13 C12 N3 106.2(5) . . ?
C13 C12 H12 126.9 . . ?
C34 C31 S1 117.8(4) . . ?
C34 C31 C32 120.8(5) . . ?
C32 C31 S1 121.4(4) . . ?
N3 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
N2 C11 N3 112.0(4) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
N7 C27 H27 126.3 . . ?
C28 C27 N7 107.3(5) . . ?
C28 C27 H27 126.3 . . ?
N2 C9 H9 126.9 . . ?
C8 C9 N2 106.2(5) . . ?
C8 C9 H9 126.9 . . ?
C21 C18 H18 119.4 . . ?
C17 C18 C21 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C49 C50 S4 120.0(4) . . ?
C49 C50 C48 120.9(5) . . ?
C48 C50 S4 119.1(4) . . ?
N8 C29 N7 108.4(5) . . ?
N8 C29 H29 125.8 . . ?
N7 C29 H29 125.8 . . ?
N5 C22 C21 113.1(5) . . ?
N5 C22 H22A 109.0 . . ?
N5 C22 H22B 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N1 C7 C6 111.4(5) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N8 C28 H28 126.6 . . ?
C27 C28 N8 106.7(6) . . ?
C27 C28 H28 126.6 . . ?
N4 C15 C1 112.0(4) . 2_657 ?
N4 C15 H15A 109.2 . . ?
N4 C15 H15B 109.2 . . ?
C1 C15 H15A 109.2 2_657 . ?
C1 C15 H15B 109.2 2_657 . ?
H15A C15 H15B 107.9 . . ?
N1 C8 H8 126.3 . . ?
C9 C8 N1 107.5(5) . . ?
C9 C8 H8 126.3 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C30 120.8(5) . 2_766 ?
C17 C16 C19 119.6(5) . . ?
C19 C16 C30 119.5(5) . 2_766 ?
N8 C30 C16 112.3(5) . 2_766 ?
N8 C30 H30A 109.1 . . ?
N8 C30 H30B 109.1 . . ?
C16 C30 H30A 109.1 2_766 . ?
C16 C30 H30B 109.1 2_766 . ?
H30A C30 H30B 107.9 . . ?
C16 C19 H19 120.1 . . ?
C16 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N10 C54 C53 178.0(9) . . ?
N7 C26 H26A 109.6 . . ?
N7 C26 H26B 109.6 . . ?
N6 C26 N7 110.3(5) . . ?
N6 C26 H26A 109.6 . . ?
N6 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N9 C52 C51 178.3(10) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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
S3 O7 1.448(4) . ?
S3 O9 1.438(4) . ?
S3 O8 1.462(4) . ?
S3 C41 1.778(5) . ?
S2 O6 1.451(4) . ?
S2 O4 1.454(4) . ?
S2 O5 1.452(4) . ?
S2 C40 1.766(5) . ?
S1 O2 1.447(4) . ?
S1 O3 1.455(4) . ?
S1 O1 1.455(4) . ?
S1 C31 1.779(6) . ?
S4 O12 1.445(4) . ?
S4 O11 1.434(5) . ?
S4 O10 1.427(5) . ?
S4 C50 1.774(6) . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8694 . ?
N4 C14 1.311(7) . ?
N4 C13 1.375(7) . ?
N4 C15 1.481(7) . ?
N3 C14 1.330(7) . ?
N3 C12 1.393(7) . ?
N3 C11 1.470(7) . ?
N2 C10 1.339(7) . ?
N2 C11 1.465(7) . ?
N2 C9 1.380(7) . ?
O16 H16A 0.8700 . ?
O16 H16B 0.8702 . ?
N8 C29 1.322(7) . ?
N8 C28 1.381(8) . ?
N8 C30 1.460(7) . ?
O13 H13A 0.8698 . ?
O13 H13B 0.8695 . ?
N5 C23 1.335(7) . ?
N5 C24 1.394(7) . ?
N5 C22 1.458(7) . ?
N7 C27 1.372(8) . ?
N7 C29 1.334(7) . ?
N7 C26 1.456(7) . ?
O15 H15C 0.8703 . ?
O15 H15D 0.8708 . ?
N1 C10 1.304(7) . ?
N1 C7 1.482(7) . ?
N1 C8 1.366(7) . ?
N6 C23 1.305(7) . ?
N6 C25 1.387(7) . ?
N6 C26 1.450(7) . ?
O17 H17A 0.93(7) . ?
O17 H17B 0.92(14) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.341(8) . ?
C39 H39 0.9500 . ?
C39 C35 1.424(7) . ?
C39 C40 1.361(8) . ?
C46 C45 1.417(7) . ?
C46 C43 1.419(7) . ?
C46 C49 1.416(7) . ?
C45 C44 1.418(8) . ?
C45 C47 1.417(8) . ?
C35 C36 1.427(7) . ?
C35 C34 1.412(8) . ?
C43 H43 0.9500 . ?
C43 C41 1.357(7) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.387(8) . ?
C2 C3 1.379(8) . ?
C36 C33 1.420(8) . ?
C36 C37 1.414(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.334(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(8) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.368(8) . ?
C38 C40 1.422(8) . ?
C41 C42 1.416(8) . ?
C34 H34 0.9500 . ?
C34 C31 1.372(8) . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C42 1.365(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.372(8) . ?
C48 C50 1.418(8) . ?
C21 C18 1.386(8) . ?
C21 C22 1.513(8) . ?
C21 C20 1.376(8) . ?
C1 C4 1.395(8) . ?
C1 C15 1.513(8) 2_657 ?
C6 C3 1.390(8) . ?
C6 C7 1.509(8) . ?
C6 C5 1.388(8) . ?
C3 H3 0.9500 . ?
C42 H42 0.9500 . ?
C47 H47 0.9500 . ?
C12 H12 0.9500 . ?
C31 C32 1.414(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.348(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.349(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(8) . ?
C29 H29 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C28 H28 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 H8 0.9500 . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.381(8) . ?
C16 C30 1.524(8) 2_766 ?
C16 C19 1.383(8) . ?
N10 C54 1.120(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.401(8) . ?
C20 H20 0.9500 . ?
C54 C53 1.453(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N9 C52 1.147(11) . ?
C52 C51 1.466(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
