#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:04:21 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707878.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_7707878
loop_
_publ_author_name
'Hiti, E. A.'
'Wilkinson, G. R.'
'Ariyarathna, I. R.'
'Tutson, C. D.'
'Hardy, E. E.'
'Maynard, B. A.'
'Miliordos, E.'
'Gorden, A. E. V.'
_publ_section_title
;
 Comparing coordination uranyl(vi) complexes with
 2-(1H-imidazo[4,5-b]phenazin-2-yl)phenol and derivatives.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11113
_journal_page_last               11122
_journal_paper_doi               10.1039/d1dt02359d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C31 H38 N4 O3'
_chemical_formula_weight         514.65
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-13 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.5190(10)
_cell_angle_beta                 103.2200(10)
_cell_angle_gamma                99.4900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0812(5)
_cell_length_b                   9.9887(5)
_cell_length_c                   16.3825(9)
_cell_measurement_reflns_used    7275
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      29.6745
_cell_measurement_theta_min      2.1551
_cell_volume                     1368.65(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29332
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0489
_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)+(0.0633P)²+0.5063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                5267
_reflns_number_total             7073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02359d5.cif
_cod_data_source_block           bam126
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707878--7707880.cif.
;
_cod_database_code               7707878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.34101(13) 0.66604(11) 0.70893(7) 0.0339(3) Uani d . . . 1.0 . .
H H1 0.388264 0.698455 0.678168 0.051 Uiso calc U . R 1.0 . .
H H1W 0.887(2) 0.289(2) 0.5765(12) 0.041 Uiso d U . . 1.0 . .
C C1 0.93468(19) 1.11217(17) 0.30393(11) 0.0344(3) Uani d . . . 1.0 . .
H H1A 0.942309 1.188699 0.280685 0.041 Uiso calc U . R 1.0 . .
C C2 0.85053(18) 1.10680(15) 0.36212(10) 0.0307(3) Uani d . . . 1.0 . .
H H2 0.802659 1.179919 0.379119 0.037 Uiso calc U . R 1.0 . .
H H2W 0.748(2) 0.203(2) 0.5273(12) 0.037 Uiso d U . . 1.0 . .
N N4 0.74673(14) 0.98087(12) 0.45223(7) 0.0245(2) Uani d . . . 1.0 . .
C C3 0.83540(16) 0.98850(14) 0.39737(9) 0.0236(3) Uani d . . . 1.0 . .
C C6 0.63185(16) 0.85007(14) 0.53489(9) 0.0242(3) Uani d . . . 1.0 . .
H H6 0.575483 0.917489 0.549147 0.029 Uiso calc U . R 1.0 . .
C C5 0.73100(15) 0.86455(13) 0.48070(8) 0.0214(3) Uani d . . . 1.0 . .
C C7 0.62149(16) 0.73358(14) 0.56571(8) 0.0220(3) Uani d . . . 1.0 . .
C C9 0.57047(16) 0.57551(14) 0.63241(8) 0.0226(3) Uani d . . . 1.0 . .
N N8 0.53665(14) 0.69534(12) 0.62050(8) 0.0250(2) Uani d . . . 1.0 . .
C C10 0.50930(15) 0.50455(14) 0.69007(8) 0.0220(3) Uani d . . . 1.0 . .
C C11 0.56507(16) 0.39073(14) 0.71131(9) 0.0230(3) Uani d . . . 1.0 . .
H H11 0.638597 0.357428 0.685935 0.028 Uiso calc U . R 1.0 . .
C C12 0.51321(16) 0.32659(14) 0.76927(9) 0.0227(3) Uani d . . . 1.0 . .
C C13 0.40122(16) 0.37994(14) 0.80517(9) 0.0240(3) Uani d . . . 1.0 . .
H H13 0.364866 0.337337 0.843771 0.029 Uiso calc U . R 1.0 . .
C C14 0.34085(16) 0.49268(14) 0.78676(9) 0.0240(3) Uani d . . . 1.0 . .
C C15 0.39694(16) 0.55582(14) 0.72802(9) 0.0243(3) Uani d . . . 1.0 . .
C C16 0.58506(16) 0.20978(15) 0.79721(9) 0.0249(3) Uani d . . . 1.0 . .
C C17 0.59430(18) 0.09827(15) 0.71767(10) 0.0303(3) Uani d . . . 1.0 . .
H H17A 0.491313 0.053026 0.680464 0.045 Uiso calc U . R 1.0 . .
H H17B 0.643696 0.028827 0.736891 0.045 Uiso calc U . R 1.0 . .
H H17C 0.653684 0.143098 0.685835 0.045 Uiso calc U . R 1.0 . .
C C18 0.4912(2) 0.13341(18) 0.84657(12) 0.0388(4) Uani d . . . 1.0 . .
H H18A 0.385141 0.097603 0.811582 0.058 Uiso calc U . R 1.0 . .
H H18B 0.494848 0.198551 0.900749 0.058 Uiso calc U . R 1.0 . .
H H18C 0.53472 0.056282 0.858259 0.058 Uiso calc U . R 1.0 . .
C C19 0.75054(19) 0.27792(18) 0.85711(11) 0.0366(4) Uani d . . . 1.0 . .
H H19A 0.797384 0.206289 0.875114 0.055 Uiso calc U . R 1.0 . .
H H19B 0.746246 0.347144 0.907673 0.055 Uiso calc U . R 1.0 . .
H H19C 0.811379 0.322911 0.825976 0.055 Uiso calc U . R 1.0 . .
C C20 0.22113(17) 0.54906(15) 0.83004(9) 0.0279(3) Uani d . . . 1.0 . .
O O1W 0.78603(14) 0.28539(12) 0.56158(8) 0.0352(3) Uani d . . . 1.0 . .
C C21 0.2867(2) 0.70581(17) 0.88291(11) 0.0397(4) Uani d . . . 1.0 . .
H H21A 0.305031 0.761323 0.844115 0.06 Uiso calc U . R 1.0 . .
H H21B 0.382729 0.715098 0.925593 0.06 Uiso calc U . R 1.0 . .
H H21C 0.213322 0.73856 0.911911 0.06 Uiso calc U . R 1.0 . .
C C22 0.06869(18) 0.53274(17) 0.76012(11) 0.0337(3) Uani d . . . 1.0 . .
H H22A 0.090129 0.579007 0.717528 0.051 Uiso calc U . R 1.0 . .
H H22B -0.002085 0.574958 0.787298 0.051 Uiso calc U . R 1.0 . .
H H22C 0.022929 0.434082 0.731918 0.051 Uiso calc U . R 1.0 . .
C C24 1.01139(19) 1.00352(17) 0.27773(11) 0.0345(3) Uani d . . . 1.0 . .
H H24 1.067492 1.008973 0.237236 0.041 Uiso calc U . R 1.0 . .
C C25 1.00306(18) 0.89135(16) 0.31172(10) 0.0308(3) Uani d . . . 1.0 . .
H H25 1.055746 0.82177 0.295365 0.037 Uiso calc U . R 1.0 . .
C C26 0.91450(16) 0.87970(14) 0.37200(9) 0.0236(3) Uani d . . . 1.0 . .
N N27 0.90728(13) 0.76758(12) 0.40436(8) 0.0241(2) Uani d . . . 1.0 . .
C C28 0.81548(15) 0.75623(13) 0.45748(8) 0.0209(3) Uani d . . . 1.0 . .
C C29 0.80315(16) 0.63686(14) 0.49070(9) 0.0227(3) Uani d . . . 1.0 . .
H H29 0.857057 0.567246 0.476696 0.027 Uiso calc U . R 1.0 . .
C C30 0.70846(15) 0.62896(13) 0.54418(8) 0.0212(3) Uani d . . . 1.0 . .
N N31 0.67212(13) 0.53086(12) 0.58780(7) 0.0230(2) Uani d . . . 1.0 . .
H H31 0.706885 0.455667 0.587087 0.028 Uiso calc U . R 1.0 . .
C C23 0.1820(2) 0.46741(18) 0.89382(11) 0.0360(4) Uani d . . . 1.0 . .
H H23A 0.140621 0.369021 0.862968 0.054 Uiso calc U . R 1.0 . .
H H23B 0.106267 0.504333 0.919042 0.054 Uiso calc U . R 1.0 . .
H H23C 0.274522 0.477816 0.939337 0.054 Uiso calc U . R 1.0 . .
O O1S 0.8159(2) 0.93674(15) 0.89744(10) 0.0624(4) Uani d . . . 1.0 . .
C C2S 0.7876(4) 0.7114(2) 0.91845(17) 0.0725(7) Uani d . . . 1.0 . .
H H2SA 0.702968 0.630057 0.906513 0.087 Uiso calc U . R 1.0 A 1
H H2SB 0.882888 0.679742 0.917929 0.087 Uiso calc U . R 1.0 A 1
C C3S 0.8043(3) 0.8172(2) 1.00370(14) 0.0601(6) Uani d . . . 1.0 . .
H H3SA 0.725864 0.786053 1.030918 0.072 Uiso calc U . R 1.0 . .
H H3SB 0.90642 0.832464 1.043706 0.072 Uiso calc U . R 1.0 . .
C C4S 0.7824(3) 0.9488(3) 0.97859(16) 0.0676(6) Uani d . . . 1.0 . .
H H4SC 0.676254 0.958185 0.973379 0.081 Uiso calc U . R 1.0 . .
H H4SD 0.851892 1.03143 1.022563 0.081 Uiso calc U . R 1.0 . .
C C1SA 0.7518(10) 0.7981(5) 0.8515(3) 0.0555(16) Uani d . P . 0.642(17) B 1
H H1SA 0.797746 0.770101 0.804065 0.067 Uiso calc U P R 0.642(17) B 1
H H1SB 0.640534 0.783289 0.827224 0.067 Uiso calc U P R 0.642(17) B 1
C C1SB 0.838(2) 0.7940(9) 0.8649(7) 0.064(3) Uani d . P . 0.358(17) B 2
H H1SC 0.778154 0.752397 0.804304 0.077 Uiso calc U P R 0.358(17) B 2
H H1SD 0.947228 0.797585 0.86858 0.077 Uiso calc U P R 0.358(17) B 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 O1 H1 . . 109.5 ?
C2 C1 C24 . . 121.44(13) ?
C2 C1 H1A . . 119.3 ?
C24 C1 H1A . . 119.3 ?
C1 C2 C3 . . 119.97(14) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C3 N4 C5 . . 117.43(11) ?
N4 C3 C2 . . 119.74(12) ?
N4 C3 C26 . . 121.57(12) ?
C2 C3 C26 . . 118.69(13) ?
C7 C6 C5 . . 117.91(12) ?
C7 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
N4 C5 C6 . . 118.72(12) ?
N4 C5 C28 . . 121.05(12) ?
C6 C5 C28 . . 120.22(11) ?
C6 C7 N8 . . 129.68(12) ?
C6 C7 C30 . . 121.43(12) ?
N8 C7 C30 . . 108.88(11) ?
N8 C9 N31 . . 112.78(11) ?
N8 C9 C10 . . 122.56(12) ?
N31 C9 C10 . . 124.61(12) ?
C9 N8 C7 . . 105.82(11) ?
C11 C10 C15 . . 119.74(12) ?
C11 C10 C9 . . 120.97(12) ?
C15 C10 C9 . . 119.23(12) ?
C12 C11 C10 . . 121.57(12) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C13 . . 117.01(12) ?
C11 C12 C16 . . 120.72(12) ?
C13 C12 C16 . . 122.13(12) ?
C14 C13 C12 . . 124.31(12) ?
C14 C13 H13 . . 117.8 ?
C12 C13 H13 . . 117.8 ?
C13 C14 C15 . . 117.11(12) ?
C13 C14 C20 . . 121.94(12) ?
C15 C14 C20 . . 120.93(12) ?
O1 C15 C14 . . 118.61(12) ?
O1 C15 C10 . . 121.12(12) ?
C14 C15 C10 . . 120.27(12) ?
C17 C16 C18 . . 107.66(12) ?
C17 C16 C19 . . 108.64(12) ?
C18 C16 C19 . . 108.89(13) ?
C17 C16 C12 . . 110.99(11) ?
C18 C16 C12 . . 112.26(11) ?
C19 C16 C12 . . 108.33(12) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C23 C20 C22 . . 107.45(13) ?
C23 C20 C14 . . 111.61(12) ?
C22 C20 C14 . . 110.20(12) ?
C23 C20 C21 . . 107.23(13) ?
C22 C20 C21 . . 110.11(13) ?
C14 C20 C21 . . 110.16(12) ?
H1W O1W H2W . . 103.6(18) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C25 C24 C1 . . 120.19(14) ?
C25 C24 H24 . . 119.9 ?
C1 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.56(14) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
N27 C26 C25 . . 119.51(12) ?
N27 C26 C3 . . 121.37(12) ?
C25 C26 C3 . . 119.11(12) ?
C26 N27 C28 . . 117.78(11) ?
N27 C28 C29 . . 118.73(11) ?
N27 C28 C5 . . 120.60(11) ?
C29 C28 C5 . . 120.66(12) ?
C30 C29 C28 . . 116.97(12) ?
C30 C29 H29 . . 121.5 ?
C28 C29 H29 . . 121.5 ?
C29 C30 N31 . . 132.04(12) ?
C29 C30 C7 . . 122.77(12) ?
N31 C30 C7 . . 105.18(11) ?
C9 N31 C30 . . 107.33(11) ?
C9 N31 H31 . . 126.3 ?
C30 N31 H31 . . 126.3 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C1SA O1S C4S . . 104.2(3) ?
C4S O1S C1SB . . 108.6(4) ?
C1SB C2S C3S . . 104.9(4) ?
C3S C2S C1SA . . 102.4(3) ?
C3S C2S H2SA . . 111.3 ?
C1SA C2S H2SA . . 111.3 ?
C3S C2S H2SB . . 111.3 ?
C1SA C2S H2SB . . 111.3 ?
H2SA C2S H2SB . . 109.2 ?
C4S C3S C2S . . 103.83(18) ?
C4S C3S H3SA . . 111.0 ?
C2S C3S H3SA . . 111.0 ?
C4S C3S H3SB . . 111.0 ?
C2S C3S H3SB . . 111.0 ?
H3SA C3S H3SB . . 109.0 ?
O1S C4S C3S . . 107.13(17) ?
O1S C4S H4SC . . 110.3 ?
C3S C4S H4SC . . 110.3 ?
O1S C4S H4SD . . 110.3 ?
C3S C4S H4SD . . 110.3 ?
H4SC C4S H4SD . . 108.5 ?
O1S C1SA C2S . . 105.8(3) ?
O1S C1SA H1SA . . 110.6 ?
C2S C1SA H1SA . . 110.6 ?
O1S C1SA H1SB . . 110.6 ?
C2S C1SA H1SB . . 110.6 ?
H1SA C1SA H1SB . . 108.7 ?
C2S C1SB O1S . . 107.3(6) ?
C2S C1SB H1SC . . 110.3 ?
O1S C1SB H1SC . . 110.3 ?
C2S C1SB H1SD . . 110.3 ?
O1S C1SB H1SD . . 110.3 ?
H1SC C1SB H1SD . . 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 . 1.3566(16) ?
O1 H1 . 0.82 ?
C1 C2 . 1.356(2) ?
C1 C24 . 1.420(2) ?
C1 H1A . 0.93 ?
C2 C3 . 1.4320(18) ?
C2 H2 . 0.93 ?
N4 C3 . 1.3434(18) ?
N4 C5 . 1.3480(16) ?
C3 C26 . 1.4327(19) ?
C6 C7 . 1.3704(18) ?
C6 C5 . 1.4152(19) ?
C6 H6 . 0.93 ?
C5 C28 . 1.4555(17) ?
C7 N8 . 1.3873(17) ?
C7 C30 . 1.4378(18) ?
C9 N8 . 1.3298(17) ?
C9 N31 . 1.3701(17) ?
C9 C10 . 1.4583(18) ?
C10 C11 . 1.4015(18) ?
C10 C15 . 1.4155(18) ?
C11 C12 . 1.3868(18) ?
C11 H11 . 0.93 ?
C12 C13 . 1.4036(18) ?
C12 C16 . 1.5364(18) ?
C13 C14 . 1.3952(18) ?
C13 H13 . 0.93 ?
C14 C15 . 1.4091(19) ?
C14 C20 . 1.5393(18) ?
C16 C17 . 1.532(2) ?
C16 C18 . 1.534(2) ?
C16 C19 . 1.536(2) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 C23 . 1.535(2) ?
C20 C22 . 1.539(2) ?
C20 C21 . 1.542(2) ?
O1W H1W . 0.89(2) ?
O1W H2W . 0.84(2) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C24 C25 . 1.362(2) ?
C24 H24 . 0.93 ?
C25 C26 . 1.4219(19) ?
C25 H25 . 0.93 ?
C26 N27 . 1.3449(16) ?
N27 C28 . 1.3461(17) ?
C28 C29 . 1.4205(17) ?
C29 C30 . 1.3667(18) ?
C29 H29 . 0.93 ?
C30 N31 . 1.3815(16) ?
N31 H31 . 0.86 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
O1S C1SA . 1.367(5) ?
O1S C4S . 1.413(3) ?
O1S C1SB . 1.466(8) ?
C2S C1SB . 1.436(10) ?
C2S C3S . 1.500(3) ?
C2S C1SA . 1.560(6) ?
C2S H2SA . 0.97 ?
C2S H2SB . 0.97 ?
C3S C4S . 1.496(3) ?
C3S H3SA . 0.97 ?
C3S H3SB . 0.97 ?
C4S H4SC . 0.97 ?
C4S H4SD . 0.97 ?
C1SA H1SA . 0.97 ?
C1SA H1SB . 0.97 ?
C1SB H1SC . 0.97 ?
C1SB H1SD . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N8 . 0.82 1.81 2.5583(15) 150.2 ?
O1W H1W N27 2_766 0.89(2) 2.02(2) 2.8742(16) 162.0(18) ?
C2 H2 O1 2_676 0.93 2.64 3.3375(17) 131.9 ?
O1W H2W N4 1_545 0.84(2) 2.27(2) 3.0644(16) 156.8(17) ?
N31 H31 O1W . 0.86 1.95 2.7953(15) 168.4 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24 C1 C2 C3 . . . . -1.1(2) ?
C5 N4 C3 C2 . . . . 177.27(12) ?
C5 N4 C3 C26 . . . . -1.93(19) ?
C1 C2 C3 N4 . . . . -177.29(14) ?
C1 C2 C3 C26 . . . . 1.9(2) ?
C3 N4 C5 C6 . . . . -176.74(12) ?
C3 N4 C5 C28 . . . . 4.08(19) ?
C7 C6 C5 N4 . . . . -177.76(12) ?
C7 C6 C5 C28 . . . . 1.4(2) ?
C5 C6 C7 N8 . . . . 178.66(13) ?
C5 C6 C7 C30 . . . . 0.1(2) ?
N31 C9 N8 C7 . . . . -0.63(16) ?
C10 C9 N8 C7 . . . . 176.98(12) ?
C6 C7 N8 C9 . . . . -178.17(14) ?
C30 C7 N8 C9 . . . . 0.49(15) ?
N8 C9 C10 C11 . . . . -170.37(13) ?
N31 C9 C10 C11 . . . . 6.9(2) ?
N8 C9 C10 C15 . . . . 6.8(2) ?
N31 C9 C10 C15 . . . . -175.87(13) ?
C15 C10 C11 C12 . . . . -0.2(2) ?
C9 C10 C11 C12 . . . . 176.93(13) ?
C10 C11 C12 C13 . . . . 0.6(2) ?
C10 C11 C12 C16 . . . . -175.16(12) ?
C11 C12 C13 C14 . . . . -0.5(2) ?
C16 C12 C13 C14 . . . . 175.14(13) ?
C12 C13 C14 C15 . . . . 0.1(2) ?
C12 C13 C14 C20 . . . . -178.39(13) ?
C13 C14 C15 O1 . . . . -179.78(13) ?
C20 C14 C15 O1 . . . . -1.2(2) ?
C13 C14 C15 C10 . . . . 0.2(2) ?
C20 C14 C15 C10 . . . . 178.75(13) ?
C11 C10 C15 O1 . . . . 179.83(13) ?
C9 C10 C15 O1 . . . . 2.6(2) ?
C11 C10 C15 C14 . . . . -0.2(2) ?
C9 C10 C15 C14 . . . . -177.38(13) ?
C11 C12 C16 C17 . . . . -48.24(17) ?
C13 C12 C16 C17 . . . . 136.27(14) ?
C11 C12 C16 C18 . . . . -168.78(13) ?
C13 C12 C16 C18 . . . . 15.72(19) ?
C11 C12 C16 C19 . . . . 70.95(16) ?
C13 C12 C16 C19 . . . . -104.54(15) ?
C13 C14 C20 C23 . . . . 0.6(2) ?
C15 C14 C20 C23 . . . . -177.90(13) ?
C13 C14 C20 C22 . . . . -118.73(15) ?
C15 C14 C20 C22 . . . . 62.80(17) ?
C13 C14 C20 C21 . . . . 119.57(15) ?
C15 C14 C20 C21 . . . . -58.90(18) ?
C2 C1 C24 C25 . . . . -0.7(3) ?
C1 C24 C25 C26 . . . . 1.6(2) ?
C24 C25 C26 N27 . . . . 179.64(14) ?
C24 C25 C26 C3 . . . . -0.7(2) ?
N4 C3 C26 N27 . . . . -2.2(2) ?
C2 C3 C26 N27 . . . . 178.59(13) ?
N4 C3 C26 C25 . . . . 178.16(13) ?
C2 C3 C26 C25 . . . . -1.0(2) ?
C25 C26 N27 C28 . . . . -176.42(13) ?
C3 C26 N27 C28 . . . . 3.94(19) ?
C26 N27 C28 C29 . . . . 178.49(12) ?
C26 N27 C28 C5 . . . . -1.76(19) ?
N4 C5 C28 N27 . . . . -2.35(19) ?
C6 C5 C28 N27 . . . . 178.48(12) ?
N4 C5 C28 C29 . . . . 177.39(12) ?
C6 C5 C28 C29 . . . . -1.77(19) ?
N27 C28 C29 C30 . . . . -179.80(12) ?
C5 C28 C29 C30 . . . . 0.44(19) ?
C28 C29 C30 N31 . . . . -179.01(13) ?
C28 C29 C30 C7 . . . . 1.2(2) ?
C6 C7 C30 C29 . . . . -1.5(2) ?
N8 C7 C30 C29 . . . . 179.69(13) ?
C6 C7 C30 N31 . . . . 178.61(13) ?
N8 C7 C30 N31 . . . . -0.18(14) ?
N8 C9 N31 C30 . . . . 0.53(16) ?
C10 C9 N31 C30 . . . . -177.03(12) ?
C29 C30 N31 C9 . . . . 179.96(14) ?
C7 C30 N31 C9 . . . . -0.19(14) ?
C1SB C2S C3S C4S . . . . 28.9(9) ?
C1SA C2S C3S C4S . . . . -1.6(4) ?
C1SA O1S C4S C3S . . . . 40.0(5) ?
C1SB O1S C4S C3S . . . . 7.3(9) ?
C2S C3S C4S O1S . . . . -22.3(3) ?
C4S O1S C1SA C2S . . . . -40.3(6) ?
C3S C2S C1SA O1S . . . . 25.8(6) ?
C3S C2S C1SB O1S . . . . -25.1(13) ?
C4S O1S C1SB C2S . . . . 11.4(14) ?
