#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242755.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_7242755
loop_
_publ_author_name
'O'Reilly, Ciaran'
'Blasco, Salvador'
'Parekh, Bina'
'Collins, Helen'
'Cooke, Gordon'
'Gunnlaugsson, Thorfinnur'
'Byrne, Joseph P.'
_publ_section_title
;
 Ruthenium-centred btp glycoclusters as inhibitors for Pseudomonas
 aeruginosa biofilm formation
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              16318
_journal_page_last               16325
_journal_paper_doi               10.1039/D0RA05107A
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C18.5 H21.5 N3.5 O9)'
_chemical_formula_sum            'C37 H43 N7 O18'
_chemical_formula_weight         873.78
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-05-20
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.033(15)
_cell_length_b                   13.033(15)
_cell_length_c                   44.95(5)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.85
_cell_measurement_theta_min      15.85
_cell_volume                     6612(13)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            35540
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        59.042
_diffrn_reflns_theta_max         59.042
_diffrn_reflns_theta_min         2.949
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0618
_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)+(0.0340P)²+7.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5522
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra05107a2.cif
_cod_data_source_block           sal27
_cod_original_cell_volume        6613(17)
_cod_database_code               7242755
_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   0.852
_shelx_estimated_absorpt_t_min   0.739
_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
2.a Ternary CH refined with riding coordinates:
 C9(H9), C28(H28), C10(H10), C7(H7), C8(H8), C6(H6), C26(H26), C25(H25),
 C27(H27), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C24(H24), C21(H21), C2(H2), C20(H20), C1(H1)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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
O4 O 0.2674(4) 0.3513(4) 0.54586(7) 0.0583(11) Uani 1 1 d . . . . .
O1 O 0.2966(3) 0.3441(4) 0.63782(7) 0.0576(11) Uani 1 1 d . . . . .
O6 O 0.1164(3) 0.2411(4) 0.59391(8) 0.0568(11) Uani 1 1 d . . . . .
O15 O 0.5351(4) 0.9467(4) 0.57604(8) 0.0548(10) Uani 1 1 d . . . . .
O10 O 0.3174(4) 0.7733(4) 0.60133(9) 0.0633(12) Uani 1 1 d . . . . .
O2 O 0.4741(4) 0.3718(5) 0.57216(9) 0.0676(13) Uani 1 1 d . . . . .
O13 O 0.4361(4) 0.9311(4) 0.51919(8) 0.0615(12) Uani 1 1 d . . . . .
N8 N 0.1517(5) 0.7911(6) 0.59863(12) 0.0673(17) Uani 1 1 d . . . . .
O12 O 0.1828(5) 0.9936(5) 0.55493(10) 0.0773(14) Uani 1 1 d . . . . .
O11 O 0.2001(4) 0.8427(5) 0.53552(9) 0.0691(13) Uani 1 1 d . . . . .
O16 O 0.6810(4) 0.9927(5) 0.54306(10) 0.0785(15) Uani 1 1 d . . . . .
O8 O 0.0743(4) 0.4292(4) 0.63623(9) 0.0650(12) Uani 1 1 d . . . . .
O5 O 0.2587(5) 0.5190(5) 0.53647(9) 0.0691(13) Uani 1 1 d . . . . .
N4 N 0.4592(4) 0.3200(6) 0.63515(10) 0.0616(15) Uani 1 1 d . . . . .
O17 O 0.5312(4) 0.6801(4) 0.60020(10) 0.0731(13) Uani 1 1 d . . . . .
N1 N 0.4215(5) 0.000000 0.666667 0.066(2) Uani 1 2 d S T P . .
O7 O 0.0082(4) 0.2649(5) 0.55828(11) 0.0771(14) Uani 1 1 d . . . . .
C9 C 0.1974(5) 0.3670(6) 0.59477(12) 0.0557(16) Uani 1 1 d . . . . .
H9 H 0.157948 0.410418 0.586919 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6453(6) 1.0201(7) 0.56455(14) 0.0649(18) Uani 1 1 d . . . . .
C28 C 0.4641(6) 0.8333(6) 0.56219(13) 0.0600(17) Uani 1 1 d . . . . .
H28 H 0.516341 0.809422 0.551591 0.072 Uiso 1 1 calc R . . . .
C10 C 0.2363(6) 0.4033(6) 0.62707(11) 0.0551(16) Uani 1 1 d . . . . .
H10 H 0.290623 0.490925 0.628112 0.066 Uiso 1 1 calc R . . . .
N5 N 0.1306(6) 1.000000 0.666667 0.071(2) Uani 1 2 d S T P . .
C7 C 0.3659(5) 0.3318(6) 0.58837(11) 0.0541(16) Uani 1 1 d . . . . .
H7 H 0.313990 0.243809 0.587268 0.065 Uiso 1 1 calc R . . . .
C8 C 0.3053(5) 0.3951(6) 0.57607(11) 0.0543(16) Uani 1 1 d . . . . .
H8 H 0.361398 0.482484 0.575768 0.065 Uiso 1 1 calc R . . . .
O14 O 0.4884(6) 0.8171(6) 0.49300(11) 0.0981(19) Uani 1 1 d . . . . .
C13 C 0.2420(6) 0.4230(8) 0.52866(13) 0.0631(18) Uani 1 1 d . . . . .
C6 C 0.3998(6) 0.3755(7) 0.62121(12) 0.0614(17) Uani 1 1 d . . . . .
H6 H 0.452564 0.463537 0.621488 0.074 Uiso 1 1 calc R . . . .
C5 C 0.4174(6) 0.2084(7) 0.64318(11) 0.0616(18) Uani 1 1 d . . . . .
H5 H 0.336865 0.146987 0.643724 0.074 Uiso 1 1 calc R . . . .
C3 C 0.5230(6) 0.0962(8) 0.65930(12) 0.069(2) Uani 1 1 d . . . . .
C11 C 0.5151(7) 0.2937(10) 0.56857(16) 0.081(3) Uani 1 1 d . . . . .
C35 C 0.7104(7) 1.1285(7) 0.58216(18) 0.082(2) Uani 1 1 d . . . . .
H35A H 0.657192 1.158285 0.587575 0.123 Uiso 1 1 calc GR . . . .
H35B H 0.776679 1.188467 0.570435 0.123 Uiso 1 1 calc GR . . . .
H35C H 0.740859 1.111187 0.600272 0.123 Uiso 1 1 calc GR . . . .
O3 O 0.4601(6) 0.1924(6) 0.57707(11) 0.0872(17) Uani 1 1 d . . . . .
C15 C 0.0277(6) 0.2005(7) 0.57370(15) 0.0630(17) Uani 1 1 d . . . . .
C23 C 0.0700(6) 0.8635(8) 0.62661(15) 0.075(2) Uani 1 1 d . . . . .
C22 C 0.0428(7) 0.9311(9) 0.64754(16) 0.083(3) Uani 1 1 d . . . . .
N6 N -0.0137(5) 0.7815(7) 0.60841(15) 0.090(2) Uani 1 1 d . . . . .
C26 C 0.2899(6) 0.8604(6) 0.55665(13) 0.0625(17) Uani 1 1 d . . . . .
H26 H 0.329796 0.942753 0.564823 0.075 Uiso 1 1 calc R . . . .
N2 N 0.6120(5) 0.3085(7) 0.64649(12) 0.079(2) Uani 1 1 d . . . . .
C36 C 0.4729(7) 0.7396(6) 0.61108(15) 0.0673(19) Uani 1 1 d . . . . .
H36A H 0.532114 0.821393 0.617023 0.081 Uiso 1 1 calc R . . . .
H36B H 0.424890 0.697783 0.628769 0.081 Uiso 1 1 calc R . . . .
N3 N 0.5785(6) 0.3825(7) 0.63715(13) 0.083(2) Uani 1 1 d . . . . .
O18 O 0.7041(5) 0.8465(6) 0.60322(14) 0.0996(19) Uani 1 1 d . . . . .
C19 C -0.0784(7) 0.4726(8) 0.63502(15) 0.083(2) Uani 1 1 d . . . . .
H19A H -0.033055 0.554906 0.641882 0.125 Uiso 1 1 calc GR . . . .
H19B H -0.161235 0.438392 0.641194 0.125 Uiso 1 1 calc GR . . . .
H19C H -0.074221 0.470482 0.613281 0.125 Uiso 1 1 calc GR . . . .
O9 O -0.0711(5) 0.3352(7) 0.66835(13) 0.120(3) Uani 1 1 d . . . . .
C33 C 0.5418(9) 1.0106(8) 0.47454(16) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.480481 1.009637 0.461734 0.144 Uiso 1 1 calc GR . . . .
H33B H 0.600397 1.004108 0.462232 0.144 Uiso 1 1 calc GR . . . .
H33C H 0.580940 1.084895 0.485786 0.144 Uiso 1 1 calc GR . . . .
C17 C 0.1314(6) 0.3679(7) 0.64775(13) 0.0628(18) Uani 1 1 d . . . . .
H17A H 0.077040 0.281114 0.647351 0.075 Uiso 1 1 calc R . . . .
H17B H 0.158373 0.392673 0.668444 0.075 Uiso 1 1 calc R . . . .
C24 C 0.1752(6) 0.8723(7) 0.62011(13) 0.0629(18) Uani 1 1 d . . . . .
H24 H 0.249961 0.924488 0.628812 0.075 Uiso 1 1 calc R . . . .
N7 N 0.0366(6) 0.7347(7) 0.59152(15) 0.090(2) Uani 1 1 d . . . . .
C37 C 0.6503(7) 0.7411(8) 0.59818(15) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.2298(6) 0.7688(6) 0.58136(14) 0.0622(18) Uani 1 1 d . . . . .
H25 H 0.184714 0.687852 0.572401 0.075 Uiso 1 1 calc R . . . .
C32 C 0.4866(8) 0.9090(8) 0.49555(16) 0.076(2) Uani 1 1 d . . . . .
C18 C -0.0286(6) 0.4042(7) 0.64801(14) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.3764(6) 0.8367(6) 0.54033(13) 0.0587(17) Uani 1 1 d . . . . .
H27 H 0.332813 0.759205 0.529616 0.070 Uiso 1 1 calc R . . . .
C38 C 0.6991(7) 0.6646(9) 0.58980(19) 0.091(3) Uani 1 1 d . . . . .
H38A H 0.697129 0.617709 0.607072 0.136 Uiso 1 1 calc GR . . . .
H38B H 0.781101 0.713857 0.583067 0.136 Uiso 1 1 calc GR . . . .
H38C H 0.651454 0.611251 0.573705 0.136 Uiso 1 1 calc GR . . . .
C16 C -0.0400(7) 0.0680(7) 0.57362(16) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.013779 0.038069 0.569048 0.116 Uiso 1 1 calc GR . . . .
H16B H -0.102551 0.039992 0.558528 0.116 Uiso 1 1 calc GR . . . .
H16C H -0.075694 0.039256 0.593243 0.116 Uiso 1 1 calc GR . . . .
C29 C 0.3940(6) 0.7426(6) 0.58691(14) 0.0640(18) Uani 1 1 d . . . . .
H29 H 0.346650 0.661936 0.577937 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5148(6) 0.2005(7) 0.65051(12) 0.0604(18) Uani 1 1 d . . . . .
C31 C 0.0553(9) 0.8768(11) 0.51489(19) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.033679 0.938604 0.513253 0.165 Uiso 1 1 calc GR . . . .
H31B H -0.014201 0.802263 0.521049 0.165 Uiso 1 1 calc GR . . . .
H31C H 0.083249 0.865883 0.495553 0.165 Uiso 1 1 calc GR . . . .
C14 C 0.1918(8) 0.3634(8) 0.49896(13) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.255558 0.366826 0.486680 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.156217 0.404472 0.488748 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.131223 0.280500 0.502290 0.129 Uiso 1 1 calc GR . . . .
C30 C 0.1515(7) 0.9128(8) 0.53749(15) 0.072(2) Uani 1 1 d . . . . .
C21 C -0.0613(8) 0.9313(12) 0.6473(2) 0.122(4) Uani 1 1 d . . . . .
H21 H -0.121359 0.882966 0.633478 0.146 Uiso 1 1 calc R . . . .
C12 C 0.6299(9) 0.3496(12) 0.5521(2) 0.137(5) Uani 1 1 d . . . . .
H12A H 0.626148 0.396331 0.535436 0.206 Uiso 1 1 calc GR . . . .
H12B H 0.644576 0.287766 0.544372 0.206 Uiso 1 1 calc GR . . . .
H12C H 0.694309 0.401549 0.565511 0.206 Uiso 1 1 calc GR . . . .
C2 C 0.6318(8) 0.1000(11) 0.65915(17) 0.096(3) Uani 1 1 d . . . . .
H2 H 0.702754 0.170332 0.653953 0.116 Uiso 1 1 calc R . . . .
C20 C -0.0803(11) 1.000000 0.666667 0.158(9) Uani 1 2 d S T P . .
H20 H -0.153221 0.999997 0.666668 0.190 Uiso 1 2 calc RS T P . .
C1 C 0.6330(8) 0.000000 0.666667 0.108(5) Uani 1 2 d S T P . .
H1 H 0.705929 -0.000001 0.666664 0.130 Uiso 1 2 calc RS T P . .
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
_geom_angle_publ_flag
C13 O4 C8 114.0(5) . . ?
C6 O1 C10 111.5(4) . . ?
C15 O6 C9 117.4(5) . . ?
C34 O15 C28 117.8(5) . . ?
C29 O10 C25 111.4(5) . . ?
C11 O2 C7 117.8(6) . . ?
C32 O13 C27 116.7(6) . . ?
C24 N8 C25 130.3(6) . . ?
N7 N8 C24 110.7(7) . . ?
N7 N8 C25 118.6(6) . . ?
C30 O11 C26 118.0(6) . . ?
C18 O8 C17 117.6(5) . . ?
C5 N4 C6 129.9(6) . . ?
C5 N4 N3 111.3(6) . . ?
N3 N4 C6 118.2(6) . . ?
C37 O17 C36 118.3(6) . . ?
C3 N1 C3 117.0(9) 4_556 . ?
O6 C9 C10 108.5(5) . . ?
O6 C9 C8 108.8(5) . . ?
C8 C9 C10 109.0(5) . . ?
O15 C34 C35 111.7(6) . . ?
O16 C34 O15 121.6(7) . . ?
O16 C34 C35 126.7(7) . . ?
O15 C28 C27 110.9(5) . . ?
O15 C28 C29 107.8(5) . . ?
C27 C28 C29 108.7(6) . . ?
O1 C10 C9 109.9(5) . . ?
O1 C10 C17 106.4(5) . . ?
C17 C10 C9 112.1(5) . . ?
C22 N5 C22 118.0(10) 4_676 . ?
O2 C7 C8 107.8(5) . . ?
O2 C7 C6 107.5(5) . . ?
C8 C7 C6 106.1(5) . . ?
O4 C8 C9 109.2(5) . . ?
O4 C8 C7 107.2(5) . . ?
C7 C8 C9 110.0(5) . . ?
O4 C13 C14 109.6(7) . . ?
O5 C13 O4 124.0(6) . . ?
O5 C13 C14 126.4(7) . . ?
O1 C6 N4 107.4(5) . . ?
O1 C6 C7 109.9(5) . . ?
N4 C6 C7 110.6(6) . . ?
N4 C5 C4 105.2(7) . . ?
N1 C3 C4 116.1(6) . . ?
N1 C3 C2 123.3(9) . . ?
C2 C3 C4 120.6(8) . . ?
O2 C11 C12 111.2(9) . . ?
O3 C11 O2 122.3(6) . . ?
O3 C11 C12 126.4(9) . . ?
O6 C15 C16 110.4(6) . . ?
O7 C15 O6 123.2(7) . . ?
O7 C15 C16 126.3(6) . . ?
N6 C23 C22 121.8(7) . . ?
C24 C23 C22 129.5(8) . . ?
C24 C23 N6 108.6(8) . . ?
N5 C22 C23 115.7(6) . . ?
N5 C22 C21 121.3(10) . . ?
C21 C22 C23 123.0(9) . . ?
N7 N6 C23 108.6(6) . . ?
O11 C26 C25 107.3(5) . . ?
O11 C26 C27 106.3(5) . . ?
C27 C26 C25 109.8(6) . . ?
N3 N2 C4 108.9(6) . . ?
O17 C36 C29 108.9(6) . . ?
N2 N3 N4 106.5(6) . . ?
O8 C17 C10 104.4(5) . . ?
N8 C24 C23 105.4(7) . . ?
N6 N7 N8 106.6(7) . . ?
O17 C37 C38 112.2(7) . . ?
O18 C37 O17 120.0(9) . . ?
O18 C37 C38 127.9(8) . . ?
O10 C25 C26 109.7(5) . . ?
N8 C25 O10 106.7(5) . . ?
N8 C25 C26 112.1(6) . . ?
O13 C32 C33 112.3(7) . . ?
O14 C32 O13 122.3(7) . . ?
O14 C32 C33 125.3(8) . . ?
O8 C18 C19 113.3(6) . . ?
O9 C18 O8 121.2(8) . . ?
O9 C18 C19 125.4(7) . . ?
O13 C27 C28 111.0(5) . . ?
O13 C27 C26 106.7(5) . . ?
C26 C27 C28 110.0(5) . . ?
O10 C29 C28 110.3(6) . . ?
O10 C29 C36 105.4(5) . . ?
C36 C29 C28 112.8(6) . . ?
C5 C4 C3 129.4(7) . . ?
N2 C4 C5 108.2(7) . . ?
N2 C4 C3 122.3(6) . . ?
O12 C30 O11 124.3(7) . . ?
O12 C30 C31 125.4(8) . . ?
O11 C30 C31 110.3(7) . . ?
C20 C21 C22 120.5(12) . . ?
C1 C2 C3 117.8(10) . . ?
C21 C20 C21 118.4(13) 4_676 . ?
C2 C1 C2 120.9(11) 4_556 . ?
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
O4 C8 1.460(7) . ?
O4 C13 1.375(8) . ?
O1 C10 1.433(8) . ?
O1 C6 1.408(7) . ?
O6 C9 1.441(8) . ?
O6 C15 1.352(8) . ?
O15 C34 1.367(8) . ?
O15 C28 1.435(8) . ?
O10 C25 1.430(7) . ?
O10 C29 1.406(9) . ?
O2 C7 1.433(7) . ?
O2 C11 1.376(10) . ?
O13 C32 1.355(9) . ?
O13 C27 1.437(7) . ?
N8 C24 1.349(9) . ?
N8 N7 1.338(8) . ?
N8 C25 1.421(9) . ?
O12 C30 1.208(9) . ?
O11 C26 1.434(8) . ?
O11 C30 1.349(10) . ?
O16 C34 1.201(8) . ?
O8 C17 1.434(9) . ?
O8 C18 1.322(8) . ?
O5 C13 1.210(9) . ?
N4 C6 1.441(9) . ?
N4 C5 1.323(9) . ?
N4 N3 1.349(8) . ?
O17 C36 1.417(9) . ?
O17 C37 1.347(9) . ?
N1 C3 1.331(8) 4_556 ?
N1 C3 1.331(9) . ?
O7 C15 1.209(8) . ?
C9 C10 1.532(8) . ?
C9 C8 1.518(8) . ?
C34 C35 1.464(11) . ?
C28 C27 1.525(9) . ?
C28 C29 1.545(9) . ?
C10 C17 1.522(8) . ?
N5 C22 1.352(10) . ?
N5 C22 1.352(9) 4_676 ?
C7 C8 1.504(9) . ?
C7 C6 1.564(8) . ?
O14 C32 1.215(9) . ?
C13 C14 1.518(10) . ?
C5 C4 1.364(9) . ?
C3 C4 1.470(11) . ?
C3 C2 1.395(10) . ?
C11 O3 1.207(11) . ?
C11 C12 1.494(11) . ?
C15 C16 1.495(11) . ?
C23 C22 1.449(12) . ?
C23 N6 1.355(10) . ?
C23 C24 1.350(10) . ?
C22 C21 1.359(11) . ?
N6 N7 1.333(10) . ?
C26 C25 1.529(9) . ?
C26 C27 1.501(10) . ?
N2 N3 1.312(10) . ?
N2 C4 1.355(10) . ?
C36 C29 1.511(9) . ?
O18 C37 1.211(10) . ?
C19 C18 1.461(11) . ?
O9 C18 1.206(9) . ?
C33 C32 1.486(11) . ?
C37 C38 1.475(12) . ?
C31 C30 1.496(10) . ?
C21 C20 1.357(13) . ?
C2 C1 1.354(11) . ?
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
O1 C10 C17 O8 179.8(5) . . . . ?
O6 C9 C10 O1 61.5(6) . . . . ?
O6 C9 C10 C17 -56.6(7) . . . . ?
O6 C9 C8 O4 56.9(6) . . . . ?
O6 C9 C8 C7 -60.5(6) . . . . ?
O15 C28 C27 O13 53.6(7) . . . . ?
O15 C28 C27 C26 -64.2(7) . . . . ?
O15 C28 C29 O10 62.3(7) . . . . ?
O15 C28 C29 C36 -55.2(8) . . . . ?
O2 C7 C8 O4 67.9(6) . . . . ?
O2 C7 C8 C9 -173.4(5) . . . . ?
O2 C7 C6 O1 176.8(5) . . . . ?
O2 C7 C6 N4 -64.8(7) . . . . ?
O11 C26 C25 O10 173.4(6) . . . . ?
O11 C26 C25 N8 -68.2(7) . . . . ?
O11 C26 C27 O13 68.8(6) . . . . ?
O11 C26 C27 C28 -170.7(5) . . . . ?
N4 C5 C4 C3 -175.9(6) . . . . ?
N4 C5 C4 N2 -0.1(7) . . . . ?
O17 C36 C29 O10 164.8(5) . . . . ?
O17 C36 C29 C28 -74.8(7) . . . . ?
N1 C3 C4 C5 -14.1(9) . . . . ?
N1 C3 C4 N2 170.6(5) . . . . ?
N1 C3 C2 C1 0.6(10) . . . . ?
C9 O6 C15 O7 -6.0(9) . . . . ?
C9 O6 C15 C16 174.2(5) . . . . ?
C9 C10 C17 O8 -60.1(7) . . . . ?
C34 O15 C28 C27 -97.7(6) . . . . ?
C34 O15 C28 C29 143.4(6) . . . . ?
C28 O15 C34 O16 2.1(9) . . . . ?
C28 O15 C34 C35 -175.9(6) . . . . ?
C10 O1 C6 N4 175.2(5) . . . . ?
C10 O1 C6 C7 -64.4(7) . . . . ?
C10 C9 C8 O4 175.1(5) . . . . ?
C10 C9 C8 C7 57.7(7) . . . . ?
N5 C22 C21 C20 -0.8(13) . . . . ?
C7 O2 C11 O3 4.3(10) . . . . ?
C7 O2 C11 C12 -178.3(7) . . . . ?
C8 O4 C13 O5 6.2(9) . . . . ?
C8 O4 C13 C14 -174.2(5) . . . . ?
C8 C9 C10 O1 -56.9(7) . . . . ?
C8 C9 C10 C17 -175.0(6) . . . . ?
C8 C7 C6 O1 61.8(7) . . . . ?
C8 C7 C6 N4 -179.9(5) . . . . ?
C13 O4 C8 C9 78.8(7) . . . . ?
C13 O4 C8 C7 -162.1(5) . . . . ?
C6 O1 C10 C9 61.6(6) . . . . ?
C6 O1 C10 C17 -176.8(5) . . . . ?
C6 N4 C5 C4 170.0(6) . . . . ?
C6 N4 N3 N2 -171.1(5) . . . . ?
C6 C7 C8 O4 -177.2(5) . . . . ?
C6 C7 C8 C9 -58.6(6) . . . . ?
C5 N4 C6 O1 50.6(8) . . . . ?
C5 N4 C6 C7 -69.2(7) . . . . ?
C5 N4 N3 N2 0.3(7) . . . . ?
C3 N1 C3 C4 178.5(6) 4_556 . . . ?
C3 N1 C3 C2 -0.3(5) 4_556 . . . ?
C3 C2 C1 C2 -0.3(4) . . . 4_556 ?
C11 O2 C7 C8 -149.5(6) . . . . ?
C11 O2 C7 C6 96.6(7) . . . . ?
C15 O6 C9 C10 145.9(5) . . . . ?
C15 O6 C9 C8 -95.6(6) . . . . ?
C23 C22 C21 C20 -177.3(7) . . . . ?
C23 N6 N7 N8 -2.2(8) . . . . ?
C22 N5 C22 C23 177.2(7) 4_676 . . . ?
C22 N5 C22 C21 0.4(6) 4_676 . . . ?
C22 C23 N6 N7 179.3(6) . . . . ?
C22 C23 C24 N8 -178.4(7) . . . . ?
C22 C21 C20 C21 0.4(6) . . . 4_676 ?
N6 C23 C22 N5 172.7(6) . . . . ?
N6 C23 C22 C21 -10.6(12) . . . . ?
N6 C23 C24 N8 -2.3(8) . . . . ?
C26 O11 C30 O12 3.9(10) . . . . ?
C26 O11 C30 C31 -176.7(6) . . . . ?
C36 O17 C37 O18 -6.1(9) . . . . ?
C36 O17 C37 C38 173.5(6) . . . . ?
N3 N4 C6 O1 -139.9(6) . . . . ?
N3 N4 C6 C7 100.2(7) . . . . ?
N3 N4 C5 C4 -0.1(7) . . . . ?
N3 N2 C4 C5 0.3(8) . . . . ?
N3 N2 C4 C3 176.5(5) . . . . ?
C17 O8 C18 C19 179.2(6) . . . . ?
C17 O8 C18 O9 2.3(11) . . . . ?
C24 N8 N7 N6 0.8(8) . . . . ?
C24 N8 C25 O10 43.4(9) . . . . ?
C24 N8 C25 C26 -76.7(8) . . . . ?
C24 C23 C22 N5 -11.6(11) . . . . ?
C24 C23 C22 C21 165.1(9) . . . . ?
C24 C23 N6 N7 2.8(8) . . . . ?
N7 N8 C24 C23 1.0(7) . . . . ?
N7 N8 C25 O10 -144.9(6) . . . . ?
N7 N8 C25 C26 95.0(7) . . . . ?
C37 O17 C36 C29 117.2(6) . . . . ?
C25 O10 C29 C28 63.4(7) . . . . ?
C25 O10 C29 C36 -174.7(5) . . . . ?
C25 N8 C24 C23 173.2(6) . . . . ?
C25 N8 N7 N6 -172.5(6) . . . . ?
C25 C26 C27 O13 -175.4(5) . . . . ?
C25 C26 C27 C28 -55.0(7) . . . . ?
C32 O13 C27 C28 82.3(7) . . . . ?
C32 O13 C27 C26 -157.9(6) . . . . ?
C18 O8 C17 C10 172.5(6) . . . . ?
C27 O13 C32 O14 -4.4(11) . . . . ?
C27 O13 C32 C33 177.8(6) . . . . ?
C27 C28 C29 O10 -58.0(7) . . . . ?
C27 C28 C29 C36 -175.5(6) . . . . ?
C27 C26 C25 O10 58.3(7) . . . . ?
C27 C26 C25 N8 176.7(5) . . . . ?
C29 O10 C25 N8 175.1(5) . . . . ?
C29 O10 C25 C26 -63.2(7) . . . . ?
C29 C28 C27 O13 172.0(5) . . . . ?
C29 C28 C27 C26 54.2(7) . . . . ?
C4 C3 C2 C1 -178.2(5) . . . . ?
C4 N2 N3 N4 -0.4(8) . . . . ?
C30 O11 C26 C25 97.5(7) . . . . ?
C30 O11 C26 C27 -145.0(6) . . . . ?
C2 C3 C4 C5 164.7(7) . . . . ?
C2 C3 C4 N2 -10.5(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342167
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.336 0.833 127.0 33.2 ?
2 0.336 1.000 0.167 127.0 33.2 ?
3 0.225 0.758 0.481 8.2 0.6 ?
4 0.242 0.467 0.148 8.2 0.6 ?
5 0.467 0.242 0.852 8.2 0.6 ?
6 0.664 0.664 0.500 127.0 33.2 ?
7 0.533 0.775 0.815 8.2 0.6 ?
8 0.758 0.225 0.519 8.2 0.6 ?
9 0.775 0.533 0.185 8.2 0.6 ?
