#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:11:30 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134849.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_7134849
loop_
_publ_author_name
'Deshapriya, Saroshan'
'Demir, Selvan'
_publ_section_title
;
 Isolation of 1,4,5,8-tetraazanaphthalene radicals.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12301
_journal_page_last               12304
_journal_paper_doi               10.1039/d5cc03096j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'2(C18 H36 K N2 O6), 2(C6 H4 N4), C4 H9 O2, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C54 H94 K2 N12 O15'
_chemical_formula_weight         1229.61
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.4050(10)
_cell_angle_beta                 108.7290(10)
_cell_angle_gamma                111.4740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.11390(10)
_cell_length_b                   14.30790(10)
_cell_length_c                   19.88320(10)
_cell_measurement_reflns_used    32648
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      79.4810
_cell_measurement_theta_min      2.3530
_cell_volume                     3220.98(5)
_computing_cell_refinement       'CrysAlisPro 1.171.44.107a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.107a 64-bit (release 22-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.107a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00   0.00   0.50    0.25    --  -47.66  43.00-103.00   98
  2  ω   -115.00 -40.00   0.50    0.25    --  -47.66 -43.00 104.00  150
  3  ω     38.00 119.00   0.50    0.25    --   47.66  43.00-103.00  162
  4  ω    -12.00  47.00   0.50    0.25    --   47.66 -43.00 104.00  118
  5  ω   -164.00-128.00   0.50    1.02    --  -91.75 -43.00 104.00   72
  6  ω    -49.00 -24.00   0.50    1.02    --  -91.75  43.00-103.00   50
  7  ω    102.00 145.00   0.50    1.02    --  113.25  43.00-103.00   86
  8  ω    -70.00   6.00   0.50    0.25    --  -47.66  77.00 -90.00  152
  9  ω    -13.00  25.00   0.50    0.25    --  -47.66  19.00  30.00   76
 10  ω    -31.00  26.00   0.50    0.25    --  -47.66  19.00-180.00  114
 11  ω    -54.00 -20.00   0.50    0.25    --  -47.66 125.00 -30.00   68
 12  ω     -9.00  16.00   0.50    0.25    --   47.66 -19.00 -30.00   50
 13  ω     61.00  93.00   0.50    0.25    --   47.66-125.00 -60.00   64
 14  ω    -47.00 -20.00   0.50    1.02    --  -91.75  45.00  60.00   54
 15  ω    -50.00 -21.00   0.50    1.02    --  -91.75  45.00  90.00   58
 16  ω   -163.00-136.00   0.50    1.02    --  -91.75-125.00-120.00   54
 17  ω     42.00 104.00   0.50    1.02    --  113.25 -94.00-120.00  124
 18  ω     45.00 102.00   0.50    1.02    --  113.25 -94.00 -90.00  114
 19  ω     43.00  69.00   0.50    1.02    --  113.25 -61.00 120.00   52
 20  ω     46.00  74.00   0.50    1.02    --  113.25 -77.00-180.00   56
 21  ω     57.00 104.00   0.50    1.02    --  113.25 -94.00 -60.00   94
 22  ω     53.00 104.00   0.50    1.02    --  113.25 -94.00  90.00  102
 23  ω     43.00  68.00   0.50    1.02    --  113.25 -61.00-120.00   50
 24  ω    101.00 178.00   0.50    1.02    --  113.25  45.00 -60.00  154
 25  ω    105.00 175.00   0.50    1.02    --  113.25  30.00  90.00  140
 26  ω    100.00 177.00   0.50    1.02    --  113.25  15.00 -30.00  154
 27  ω    108.00 153.00   0.50    1.02    --  113.25  45.00-150.00   90
 28  ω     43.00  74.00   0.50    1.02    --  113.25 -94.00 -30.00   62
 29  ω     79.00 104.00   0.50    1.02    --  113.25 -94.00 -30.00   50
 30  ω     43.00  77.00   0.50    1.02    --  113.25 -77.00 120.00   68
 31  ω     76.00 102.00   0.50    1.02    --  113.25 -94.00 150.00   52
 32  ω     42.00  67.00   0.50    1.02    --  113.25 -61.00   0.00   50
 33  ω     50.00 104.00   0.50    1.02    --  113.25 -99.00  52.41  108
 34  ω     43.00  69.00   0.50    1.02    --  113.25 -61.00  60.00   52
 35  ω    102.00 159.00   0.50    1.02    --  113.25  15.00 150.00  114
 36  ω     79.00 104.00   0.50    1.02    --  113.25 -94.00  60.00   50
 37  ω    150.00 177.00   0.50    1.02    --  113.25  30.00  30.00   54
 38  ω     79.00 104.00   0.50    1.02    --  113.25 -94.00   0.00   50
 39  ω     48.00  78.00   0.50    1.02    --  113.25-125.00  90.00   60
 40  ω     42.00  97.00   0.50    1.02    --  113.25 -77.00 -30.00  110
 41  ω    102.00 140.00   0.50    1.02    --  113.25  30.00  30.00   76
 42  ω     83.00 108.00   0.50    1.02    --  113.25-125.00  90.00   50
 43  ω     42.00  68.00   0.50    1.02    --  113.25 -94.00-180.00   52
 44  ω     79.00 104.00   0.50    1.02    --  113.25 -94.00-180.00   50
 45  ω    125.00 150.00   0.50    1.02    --  113.25  77.00-120.00   50
 46  ω     65.00 103.00   0.50    1.02    --  113.25 -94.00-150.00   76
 47  ω    103.00 173.00   0.50    1.02    --  113.25  45.00-180.00  140
 48  ω    116.00 175.00   0.50    1.02    --  113.25  77.00 150.00  118
 49  ω     98.00 130.00   0.50    1.02    --  113.25 125.00-180.00   64
 50  ω    136.00 169.00   0.50    1.02    --  113.25 125.00-180.00   66
 51  ω     51.00 103.00   0.50    1.02    --  113.25 -94.00 120.00  104
 52  ω     75.00 100.00   0.50    1.02    --  113.25 -77.00 -60.00   50
 53  ω     47.00  99.00   0.50    1.02    --  113.25 -77.00  90.00  104
 54  ω     72.00  97.00   0.50    1.02    --  113.25 -77.00 150.00   50
 55  ω     43.00  68.00   0.50    1.02    --  113.25 -94.00   0.00   50
 56  ω    102.00 155.00   0.50    1.02    --  113.25  15.00   0.00  106
 57  ω     44.00  69.00   0.50    1.02    --  113.25 -61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0720281000
_diffrn_orient_matrix_UB_12      -0.0527134000
_diffrn_orient_matrix_UB_13      0.0452101000
_diffrn_orient_matrix_UB_21      0.0459980000
_diffrn_orient_matrix_UB_22      -0.0849094000
_diffrn_orient_matrix_UB_23      0.0006565000
_diffrn_orient_matrix_UB_31      0.1055715000
_diffrn_orient_matrix_UB_32      0.0629400000
_diffrn_orient_matrix_UB_33      0.0702146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.070
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.107a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.934
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         13790
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0668P)²+1.9054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12530
_reflns_number_total             13790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03096j2.cif
_cod_data_source_block           '[K(crypt-222)]TAN'
_cod_depositor_comments
'Adding full bibliography for 7134847--7134849.cif.'
_cod_original_cell_volume        3220.97(5)
_cod_database_code               7134849
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         KN6O6C20H40
_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   0.849
_shelx_estimated_absorpt_t_min   0.671
_diffrn_oxdiff_digest_hkl
;
438ab2601cec58e4c82dba9fe1959e17a8a49a
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 O2S, O1S, C4S, C3S, C2S, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: O2S(0.5) O1S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
 H1SC(0.5)
3.a Riding coordinates:
 C8S(H8SB,H8SA), C028(H02A,H02B), C5S(H5SA,H5SB), C9S(H9SA,H9SB,H9SC),
 C4S(H4SA,H4SB,H4SC), C3S(H3SA,H3SB), C2S(H2SA,H2SB), C1S(H1SA,H1SB,H1SC)
3.b Free rotating group:
 O2S(O1S,C4S)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.619
_oxdiff_exptl_absorpt_empirical_full_min 0.641
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
K001 K 0.45016(3) 0.20049(2) 0.06727(2) 0.02013(9) Uani 1 1 d . . . . .
K002 K 0.53732(3) 1.28589(2) 0.43688(2) 0.01977(9) Uani 1 1 d . . . . .
O2 O 0.47647(10) 0.02543(9) 0.10402(6) 0.0229(2) Uani 1 1 d . . . . .
O11 O 0.34317(10) 1.33912(9) 0.42783(6) 0.0236(2) Uani 1 1 d . . . . .
O12 O 0.52366(10) 1.46046(9) 0.38363(6) 0.0239(2) Uani 1 1 d . . . . .
O1 O 0.66965(10) 0.18435(9) 0.09348(6) 0.0227(2) Uani 1 1 d . . . . .
O5 O 0.25642(10) 0.10822(10) -0.06574(6) 0.0260(3) Uani 1 1 d . . . . .
O8 O 0.63392(11) 1.22381(10) 0.34600(6) 0.0265(3) Uani 1 1 d . . . . .
O7 O 0.40826(11) 1.09070(9) 0.34208(7) 0.0263(3) Uani 1 1 d . . . . .
O6 O 0.43829(11) 0.30296(10) -0.05336(6) 0.0269(3) Uani 1 1 d . . . . .
O10 O 0.74994(11) 1.37873(10) 0.55812(6) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.31899(11) 0.21513(11) 0.14963(7) 0.0313(3) Uani 1 1 d . . . . .
O4 O 0.53634(12) 0.38239(9) 0.17147(7) 0.0297(3) Uani 1 1 d . . . . .
O9 O 0.56360(12) 1.20111(10) 0.56337(7) 0.0315(3) Uani 1 1 d . . . . .
N12 N 0.74943(12) 1.43786(11) 0.41945(7) 0.0236(3) Uani 1 1 d . . . . .
N9 N 0.23782(12) 0.01659(11) 0.06179(8) 0.0245(3) Uani 1 1 d . . . . .
N2 N 0.54450(13) 0.89293(11) 0.24323(8) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.36219(13) 0.75618(12) 0.19854(8) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.65359(13) 0.75825(11) 0.29754(8) 0.0264(3) Uani 1 1 d . . . . .
N4 N 0.47189(13) 0.62154(11) 0.25004(8) 0.0256(3) Uani 1 1 d . . . . .
N11 N 0.32216(13) 1.13151(11) 0.45420(8) 0.0264(3) Uani 1 1 d . . . . .
N10 N 0.66455(13) 0.38602(11) 0.07292(8) 0.0275(3) Uani 1 1 d . . . . .
O3S O 0.93976(16) 1.21937(15) 0.72286(10) 0.0618(5) Uani 1 1 d . . . . .
N8 N 0.00612(15) 1.12924(14) 0.23177(10) 0.0385(4) Uani 1 1 d . . . . .
C5 C 0.53572(15) 0.72308(12) 0.26068(8) 0.0214(3) Uani 1 1 d . . . . .
N5 N -0.04763(15) 1.23488(19) 0.33186(10) 0.0467(5) Uani 1 1 d . . . . .
C2 C 0.48012(15) 0.79117(12) 0.23385(8) 0.0218(3) Uani 1 1 d . . . . .
N7 N 0.06508(14) 1.27456(17) 0.18457(9) 0.0429(4) Uani 1 1 d . . . . .
C15 C 0.68392(15) 0.11016(13) 0.13620(9) 0.0228(3) Uani 1 1 d . . . . .
C17 C 0.37651(16) -0.07058(13) 0.08412(9) 0.0256(3) Uani 1 1 d . . . . .
C3 C 0.66110(17) 0.92493(14) 0.28004(10) 0.0288(4) Uani 1 1 d . . . . .
C39 C 0.32640(15) 1.40694(14) 0.37969(9) 0.0256(3) Uani 1 1 d . . . . .
C25 C 0.16654(15) -0.03272(14) -0.01467(9) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.35462(16) 0.58928(13) 0.21411(10) 0.0266(3) Uani 1 1 d . . . . .
C38 C 0.23324(15) 1.25646(15) 0.41595(10) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.30153(16) 0.65381(14) 0.18963(10) 0.0280(4) Uani 1 1 d . . . . .
C31 C 0.83461(15) 1.49819(14) 0.49128(10) 0.0275(4) Uani 1 1 d . . . . .
C42 C 0.71238(16) 1.50512(14) 0.37348(10) 0.0275(4) Uani 1 1 d . . . . .
C40 C 0.44133(16) 1.49620(14) 0.39536(9) 0.0256(3) Uani 1 1 d . . . . .
C11 C 0.02265(14) 1.22844(15) 0.23287(10) 0.0288(4) Uani 1 1 d . . . . .
C18 C 0.27952(15) -0.05367(14) 0.10126(10) 0.0270(3) Uani 1 1 d . . . . .
C28 C 0.35324(17) 0.23874(15) -0.12089(9) 0.0283(4) Uani 1 1 d . . . . .
C46 C 0.55681(17) 1.13560(14) 0.29025(10) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.54983(17) 0.35431(14) -0.05934(10) 0.0289(4) Uani 1 1 d . . . . .
C47 C 0.71315(16) 1.29830(15) 0.32152(10) 0.0288(4) Uani 1 1 d . . . . .
C27 C 0.23978(17) 0.17791(16) -0.11221(10) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.57769(15) 0.01063(13) 0.10309(9) 0.0241(3) Uani 1 1 d . . . . .
C32 C 0.85698(16) 1.43488(16) 0.54812(10) 0.0303(4) Uani 1 1 d . . . . .
N6 N 0.01218(18) 1.38122(16) 0.28575(12) 0.0525(5) Uani 1 1 d . . . . .
C45 C 0.48342(18) 1.05515(14) 0.32032(10) 0.0294(4) Uani 1 1 d . . . . .
C41 C 0.63186(16) 1.54480(13) 0.39389(10) 0.0269(3) Uani 1 1 d . . . . .
C4 C 0.71357(16) 0.86079(14) 0.30652(10) 0.0290(4) Uani 1 1 d . . . . .
C14 C 0.77297(15) 0.27744(14) 0.11995(11) 0.0300(4) Uani 1 1 d . . . . .
C26 C 0.14652(15) 0.04067(15) -0.06355(10) 0.0298(4) Uani 1 1 d . . . . .
C37 C 0.25101(17) 1.18456(15) 0.46662(11) 0.0302(4) Uani 1 1 d . . . . .
C30 C 0.63291(18) 0.43271(14) 0.00941(11) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.37306(18) 0.30069(17) 0.20818(10) 0.0353(4) Uani 1 1 d . . . . .
C19 C 0.16762(16) 0.04796(17) 0.09563(10) 0.0325(4) Uani 1 1 d . . . . .
C43 C 0.25261(17) 1.05124(15) 0.38784(11) 0.0329(4) Uani 1 1 d . . . . .
C35 C 0.46038(19) 1.16327(15) 0.58028(10) 0.0328(4) Uani 1 1 d . . . . .
C36 C 0.36010(19) 1.08644(15) 0.51680(11) 0.0332(4) Uani 1 1 d . . . . .
C48 C 0.80191(16) 1.38422(15) 0.38482(10) 0.0296(4) Uani 1 1 d . . . . .
C44 C 0.32702(18) 1.01023(14) 0.36111(11) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.75732(16) 0.35241(15) 0.07158(11) 0.0314(4) Uani 1 1 d . . . . .
C33 C 0.76783(18) 1.31140(17) 0.60729(10) 0.0347(4) Uani 1 1 d . . . . .
C34 C 0.66125(18) 1.26625(16) 0.62638(10) 0.0321(4) Uani 1 1 d . . . . .
C8 C -0.00428(16) 1.28255(16) 0.28380(10) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.24044(17) 0.12699(17) 0.16502(10) 0.0347(4) Uani 1 1 d . . . . .
C24 C 0.70607(18) 0.46046(14) 0.14046(11) 0.0354(4) Uani 1 1 d . . . . .
C23 C 0.6076(2) 0.47482(14) 0.15674(11) 0.0364(4) Uani 1 1 d . . . . .
C22 C 0.44094(19) 0.39390(16) 0.18587(11) 0.0358(4) Uani 1 1 d . . . . .
C12 C -0.0361(2) 1.08629(18) 0.28068(14) 0.0474(6) Uani 1 1 d . . . . .
C7 C -0.06138(19) 1.1370(2) 0.32854(13) 0.0506(6) Uani 1 1 d . . . . .
C10 C 0.0805(2) 1.3745(2) 0.18889(15) 0.0583(8) Uani 1 1 d . . . . .
C9 C 0.0554(2) 1.4246(2) 0.23746(17) 0.0619(8) Uani 1 1 d . . . . .
C8S C 1.0494(3) 1.2245(3) 0.6453(2) 0.0818(12) Uani 1 1 d . . . . .
H8SB H 1.131008 1.256386 0.646464 0.098 Uiso 1 1 d R U . B .
H8SA H 1.027825 1.149953 0.641374 0.098 Uiso 1 1 d R U . . .
C028 C 1.0491(2) 1.2655(3) 0.7137(2) 0.0833(12) Uani 1 1 d . . . . .
H02A H 1.111228 1.257559 0.754103 0.100 Uiso 1 1 d R U . . .
H02B H 1.068926 1.339768 0.716969 0.100 Uiso 1 1 d R U . . .
C5S C 0.9346(4) 1.2492(4) 0.78758(17) 0.0923(13) Uani 1 1 d . . . . .
H5SA H 1.003193 1.301156 0.823202 0.111 Uiso 1 1 d R U . . .
H5SB H 0.864031 1.220688 0.797028 0.111 Uiso 1 1 d R U . . .
C9S C 0.9787(5) 1.1972(3) 0.5214(3) 0.1043(15) Uani 1 1 d . . . . .
H9SA H 0.914512 1.199439 0.480249 0.156 Uiso 1 1 d R U . B .
H9SB H 0.966270 1.125631 0.523059 0.156 Uiso 1 1 d R U . . .
H9SC H 1.054049 1.233624 0.515937 0.156 Uiso 1 1 d R U . . .
H43A H 0.211(2) 1.083(2) 0.3471(14) 0.042(7) Uiso 1 1 d . . . . .
H28A H 0.338(2) 0.2811(18) -0.1554(13) 0.031(6) Uiso 1 1 d . . . . .
H13A H 0.7384(19) 0.3195(17) 0.0229(12) 0.026(5) Uiso 1 1 d . . . . .
H26A H 0.091(2) 0.0011(18) -0.1117(13) 0.031(6) Uiso 1 1 d . . . . .
H14A H 0.788(2) 0.3066(17) 0.1738(12) 0.031(6) Uiso 1 1 d . . . . .
H33A H 0.783(2) 1.2531(19) 0.5849(13) 0.037(6) Uiso 1 1 d . . . . .
H41A H 0.6651(19) 1.5811(17) 0.4438(12) 0.027(5) Uiso 1 1 d . . . . .
H40A H 0.4702(18) 1.5301(16) 0.4457(12) 0.022(5) Uiso 1 1 d . . . . .
H15A H 0.755(2) 0.0985(17) 0.1377(12) 0.029(5) Uiso 1 1 d . . . . .
H34A H 0.678(2) 1.224(2) 0.6642(14) 0.040(6) Uiso 1 1 d . . . . .
H39A H 0.268(2) 1.4303(18) 0.3841(12) 0.033(6) Uiso 1 1 d . . . . .
H47A H 0.668(2) 1.3237(19) 0.2807(13) 0.039(6) Uiso 1 1 d . . . . .
H48A H 0.846(2) 1.3565(17) 0.4213(12) 0.027(5) Uiso 1 1 d . . . . .
H18A H 0.3089(19) -0.0280(17) 0.1536(12) 0.027(5) Uiso 1 1 d . . . . .
H14B H 0.841(2) 0.2620(19) 0.1186(13) 0.038(6) Uiso 1 1 d . . . . .
H28B H 0.382(2) 0.1927(18) -0.1382(12) 0.029(5) Uiso 1 1 d . . . . .
H19A H 0.120(2) 0.0770(18) 0.0601(13) 0.033(6) Uiso 1 1 d . . . . .
H35A H 0.441(2) 1.2231(19) 0.5950(13) 0.035(6) Uiso 1 1 d . . . . .
H3 H 0.708(2) 0.9955(18) 0.2864(12) 0.027(5) Uiso 1 1 d . . . . .
H31A H 0.806(2) 1.5433(18) 0.5100(12) 0.029(5) Uiso 1 1 d . . . . .
H30A H 0.594(2) 0.4771(19) 0.0195(13) 0.037(6) Uiso 1 1 d . . . . .
H45A H 0.532(2) 1.0421(18) 0.3611(13) 0.032(6) Uiso 1 1 d . . . . .
H35B H 0.475(2) 1.1288(18) 0.6216(12) 0.032(6) Uiso 1 1 d . . . . .
H38A H 0.176(2) 1.2826(17) 0.4260(12) 0.030(5) Uiso 1 1 d . . . . .
H29A H 0.5385(19) 0.3869(17) -0.1012(12) 0.026(5) Uiso 1 1 d . . . . .
H20A H 0.283(2) 0.0980(17) 0.2025(12) 0.029(5) Uiso 1 1 d . . . . .
H29B H 0.5806(19) 0.3042(16) -0.0689(11) 0.022(5) Uiso 1 1 d . . . . .
H25A H 0.087(2) -0.0868(18) -0.0211(13) 0.035(6) Uiso 1 1 d . . . . .
H39B H 0.2936(19) 1.3681(17) 0.3292(12) 0.026(5) Uiso 1 1 d . . . . .
H18B H 0.215(2) -0.119(2) 0.0931(13) 0.039(6) Uiso 1 1 d . . . . .
H37A H 0.174(2) 1.1356(18) 0.4632(12) 0.032(6) Uiso 1 1 d . . . . .
H45B H 0.435(2) 0.9902(18) 0.2829(12) 0.029(5) Uiso 1 1 d . . . . .
H44A H 0.371(2) 0.9814(19) 0.3975(14) 0.039(6) Uiso 1 1 d . . . . .
H17A H 0.353(2) -0.0993(17) 0.0311(12) 0.029(5) Uiso 1 1 d . . . . .
H1 H 0.219(2) 0.627(2) 0.1684(14) 0.041(6) Uiso 1 1 d . . . . .
H36A H 0.386(2) 1.034(2) 0.5028(14) 0.040(6) Uiso 1 1 d . . . . .
H46A H 0.606(2) 1.1073(18) 0.2736(13) 0.035(6) Uiso 1 1 d . . . . .
H40B H 0.427(2) 1.5429(18) 0.3628(12) 0.029(5) Uiso 1 1 d . . . . .
H27A H 0.180(2) 0.1397(19) -0.1615(13) 0.036(6) Uiso 1 1 d . . . . .
H4 H 0.793(2) 0.885(2) 0.3303(14) 0.040(6) Uiso 1 1 d . . . . .
H23A H 0.641(2) 0.5333(19) 0.1988(13) 0.036(6) Uiso 1 1 d . . . . .
H16A H 0.5883(19) -0.0401(17) 0.1313(12) 0.027(5) Uiso 1 1 d . . . . .
H47B H 0.755(2) 1.2660(18) 0.3025(13) 0.033(6) Uiso 1 1 d . . . . .
H32A H 0.890(2) 1.3852(18) 0.5348(13) 0.034(6) Uiso 1 1 d . . . . .
H15B H 0.6956(19) 0.1343(16) 0.1881(12) 0.025(5) Uiso 1 1 d . . . . .
H32B H 0.916(2) 1.4819(18) 0.5931(13) 0.034(6) Uiso 1 1 d . . . . .
H41B H 0.618(2) 1.5911(19) 0.3646(13) 0.034(6) Uiso 1 1 d . . . . .
H21A H 0.312(2) 0.3120(19) 0.2218(13) 0.036(6) Uiso 1 1 d . . . . .
H16B H 0.5681(18) -0.0122(16) 0.0520(12) 0.023(5) Uiso 1 1 d . . . . .
H36B H 0.294(2) 1.0522(19) 0.5326(13) 0.036(6) Uiso 1 1 d . . . . .
H48B H 0.861(2) 1.4342(17) 0.3677(12) 0.030(5) Uiso 1 1 d . . . . .
H17B H 0.3956(19) -0.1178(17) 0.1137(12) 0.027(5) Uiso 1 1 d . . . . .
H38B H 0.2002(19) 1.2239(17) 0.3653(12) 0.024(5) Uiso 1 1 d . . . . .
H13B H 0.833(2) 0.4136(19) 0.0842(13) 0.037(6) Uiso 1 1 d . . . . .
H42A H 0.668(2) 1.4653(18) 0.3219(13) 0.032(6) Uiso 1 1 d . . . . .
H44B H 0.276(2) 0.9568(19) 0.3171(13) 0.037(6) Uiso 1 1 d . . . . .
H30B H 0.706(2) 0.477(2) 0.0008(14) 0.041(6) Uiso 1 1 d . . . . .
H24A H 0.749(2) 0.4364(19) 0.1818(14) 0.039(6) Uiso 1 1 d . . . . .
H6 H 0.307(2) 0.5149(18) 0.2061(12) 0.029(5) Uiso 1 1 d . . . . .
H37B H 0.292(2) 1.2220(18) 0.5172(13) 0.031(6) Uiso 1 1 d . . . . .
H43B H 0.188(2) 0.992(2) 0.3939(13) 0.041(6) Uiso 1 1 d . . . . .
H21B H 0.425(2) 0.2879(18) 0.2510(13) 0.035(6) Uiso 1 1 d . . . . .
H20B H 0.186(2) 0.1432(19) 0.1843(13) 0.040(6) Uiso 1 1 d . . . . .
H42B H 0.783(2) 1.5672(18) 0.3740(12) 0.032(6) Uiso 1 1 d . . . . .
H46B H 0.5058(19) 1.1554(16) 0.2475(12) 0.026(5) Uiso 1 1 d . . . . .
H26B H 0.109(2) 0.0827(18) -0.0494(12) 0.031(6) Uiso 1 1 d . . . . .
H33B H 0.836(2) 1.354(2) 0.6534(14) 0.042(7) Uiso 1 1 d . . . . .
H23B H 0.556(2) 0.492(2) 0.1152(14) 0.044(7) Uiso 1 1 d . . . . .
H22A H 0.474(2) 0.4561(19) 0.2243(13) 0.035(6) Uiso 1 1 d . . . . .
H25B H 0.2054(19) -0.0699(17) -0.0319(12) 0.026(5) Uiso 1 1 d . . . . .
H31B H 0.910(2) 1.5414(18) 0.4874(12) 0.033(6) Uiso 1 1 d . . . . .
H22B H 0.387(2) 0.4031(19) 0.1406(14) 0.041(6) Uiso 1 1 d . . . . .
H27B H 0.210(2) 0.2222(18) -0.0919(12) 0.029(5) Uiso 1 1 d . . . . .
H24B H 0.765(2) 0.531(2) 0.1378(14) 0.043(7) Uiso 1 1 d . . . . .
H19B H 0.114(2) -0.0114(19) 0.1060(13) 0.034(6) Uiso 1 1 d . . . . .
H34B H 0.649(2) 1.3260(18) 0.6493(13) 0.034(6) Uiso 1 1 d . . . . .
H10 H 0.110(3) 1.403(3) 0.157(2) 0.078(11) Uiso 1 1 d . . . . .
H9 H 0.072(3) 1.495(3) 0.2395(19) 0.081(11) Uiso 1 1 d . . . . .
H7 H -0.091(3) 1.101(3) 0.3627(19) 0.072(10) Uiso 1 1 d . . . . .
H12 H -0.050(3) 1.016(3) 0.2832(16) 0.060(8) Uiso 1 1 d . . . . .
O2S O -0.0270(6) 0.4535(4) -0.0389(4) 0.0504(17) Uani 0.5 1 d G . P A -1
O1S O -0.0902(3) 0.6177(2) 0.00545(17) 0.0410(7) Uani 0.5 1 d G . P A -1
C4S C -0.0247(12) 0.3576(6) -0.0286(7) 0.066(4) Uani 0.5 1 d G . P A -1
H4SA H -0.090035 0.303560 -0.068159 0.100 Uiso 0.5 1 d R U P A -1
H4SB H -0.032725 0.344812 0.017735 0.100 Uiso 0.5 1 d R U P A -1
H4SC H 0.050256 0.357607 -0.028138 0.100 Uiso 0.5 1 d R U P A -1
C3S C 0.0408(7) 0.5302(5) 0.0260(4) 0.0285(10) Uani 0.5 1 d . . P A -1
H3SA H 0.125111 0.542278 0.042051 0.034 Uiso 0.5 1 d R U P A -1
H3SB H 0.012097 0.507038 0.064978 0.034 Uiso 0.5 1 d R U P A -1
C2S C 0.0257(8) 0.6278(6) 0.0139(6) 0.0333(12) Uani 0.5 1 d . . P A -1
H2SA H 0.086493 0.685500 0.053699 0.040 Uiso 0.5 1 d R U P A -1
H2SB H 0.036782 0.642464 -0.031946 0.040 Uiso 0.5 1 d R U P A -1
C1S C -0.1140(4) 0.7017(3) -0.0142(2) 0.0409(9) Uani 0.5 1 d . . P A -1
H1SA H -0.059709 0.761633 0.024649 0.061 Uiso 0.5 1 d R U P A -1
H1SB H -0.195449 0.688927 -0.020235 0.061 Uiso 0.5 1 d R U P A -1
H1SC H -0.102277 0.714722 -0.059621 0.061 Uiso 0.5 1 d R U P A -1
O4S O 0.9761(3) 1.2415(2) 0.58360(15) 0.0881(8) Uani 1 1 d . . . B -1
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'
K K 0.3868 1.0657 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 4 0.0772
4 -7 -8 0.0844
0 5 9 0.0969
4 3 5 0.0819
-2 -1 -10 0.1063
5 3 -10 0.0199
0 -6 -6 0.0948
-6 8 4 0.1156
-7 4 -4 0.0987
-4 -1 -7 0.1102
-7 0 11 0.0873
-8 -1 5 0.0874
-4 -3 12 0.0681
-6 -4 8 0.0686
2 -3 11 0.0764
-1 -7 9 0.0743
1 -9 2 0.0889
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
O2 K001 O1 59.69(3) . . ?
O2 K001 O5 98.19(4) . . ?
O2 K001 O6 138.29(4) . . ?
O2 K001 O3 98.01(4) . . ?
O2 K001 O4 122.51(4) . . ?
O2 K001 N9 60.54(4) . . ?
O2 K001 N10 119.42(4) . . ?
O1 K001 O6 100.04(4) . . ?
O1 K001 N9 119.82(4) . . ?
O1 K001 N10 60.15(4) . . ?
O5 K001 O1 122.47(4) . . ?
O5 K001 O6 60.20(4) . . ?
O5 K001 O4 134.23(4) . . ?
O5 K001 N9 60.76(4) . . ?
O5 K001 N10 119.28(4) . . ?
O6 K001 N9 119.97(4) . . ?
O6 K001 N10 60.07(4) . . ?
O3 K001 O1 136.19(4) . . ?
O3 K001 O5 96.11(4) . . ?
O3 K001 O6 118.18(4) . . ?
O3 K001 O4 61.02(4) . . ?
O3 K001 N9 59.29(4) . . ?
O3 K001 N10 120.70(4) . . ?
O4 K001 O1 97.60(4) . . ?
O4 K001 O6 94.38(4) . . ?
O4 K001 N9 119.76(4) . . ?
O4 K001 N10 60.23(4) . . ?
N9 K001 N10 179.95(5) . . ?
O11 K002 N12 119.41(4) . . ?
O11 K002 N11 60.64(4) . . ?
O12 K002 O11 59.26(3) . . ?
O12 K002 O7 119.13(4) . . ?
O12 K002 O10 100.05(4) . . ?
O12 K002 O9 142.66(4) . . ?
O12 K002 N12 61.38(4) . . ?
O12 K002 N11 118.65(4) . . ?
O8 K002 O11 139.61(4) . . ?
O8 K002 O12 98.89(4) . . ?
O8 K002 O7 60.73(4) . . ?
O8 K002 O10 95.89(4) . . ?
O8 K002 O9 113.73(4) . . ?
O8 K002 N12 60.50(4) . . ?
O8 K002 N11 119.37(4) . . ?
O7 K002 O11 98.41(4) . . ?
O7 K002 N12 120.18(4) . . ?
O7 K002 N11 59.68(4) . . ?
O10 K002 O11 119.83(4) . . ?
O10 K002 O7 135.89(4) . . ?
O10 K002 O9 60.43(4) . . ?
O10 K002 N12 60.67(4) . . ?
O10 K002 N11 119.43(4) . . ?
O9 K002 O11 100.85(4) . . ?
O9 K002 O7 93.40(4) . . ?
O9 K002 N12 119.44(4) . . ?
O9 K002 N11 60.63(4) . . ?
N12 K002 N11 179.86(4) . . ?
C17 O2 K001 120.83(9) . . ?
C16 O2 K001 119.18(9) . . ?
C16 O2 C17 110.74(13) . . ?
C39 O11 K002 114.44(9) . . ?
C38 O11 K002 116.62(10) . . ?
C38 O11 C39 110.14(13) . . ?
C40 O12 K002 118.09(9) . . ?
C40 O12 C41 110.53(13) . . ?
C41 O12 K002 117.64(9) . . ?
C15 O1 K001 112.98(9) . . ?
C14 O1 K001 116.79(10) . . ?
C14 O1 C15 110.58(13) . . ?
C27 O5 K001 114.11(10) . . ?
C27 O5 C26 110.73(13) . . ?
C26 O5 K001 117.90(10) . . ?
C46 O8 K002 116.52(10) . . ?
C46 O8 C47 111.31(13) . . ?
C47 O8 K002 119.97(10) . . ?
C45 O7 K002 111.62(10) . . ?
C44 O7 K002 119.66(10) . . ?
C44 O7 C45 110.15(14) . . ?
C28 O6 K001 113.78(10) . . ?
C29 O6 K001 113.40(10) . . ?
C29 O6 C28 110.60(14) . . ?
C32 O10 K002 119.75(10) . . ?
C32 O10 C33 109.89(14) . . ?
C33 O10 K002 113.32(11) . . ?
C21 O3 K001 117.05(11) . . ?
C21 O3 C20 111.62(15) . . ?
C20 O3 K001 122.33(11) . . ?
C23 O4 K001 116.81(11) . . ?
C23 O4 C22 110.38(15) . . ?
C22 O4 K001 110.10(10) . . ?
C35 O9 K002 114.43(10) . . ?
C35 O9 C34 109.41(14) . . ?
C34 O9 K002 114.73(11) . . ?
C31 N12 K002 108.72(10) . . ?
C31 N12 C42 110.10(14) . . ?
C31 N12 C48 110.29(14) . . ?
C42 N12 K002 108.17(10) . . ?
C42 N12 C48 109.74(14) . . ?
C48 N12 K002 109.78(11) . . ?
C25 N9 K001 108.02(10) . . ?
C25 N9 C19 110.07(14) . . ?
C18 N9 K001 108.14(9) . . ?
C18 N9 C25 110.48(14) . . ?
C18 N9 C19 109.56(14) . . ?
C19 N9 K001 110.54(11) . . ?
C3 N2 C2 115.31(15) . . ?
C2 N1 C1 115.17(15) . . ?
C4 N3 C5 114.66(15) . . ?
C5 N4 C6 115.59(15) . . ?
C37 N11 K002 108.63(10) . . ?
C37 N11 C43 109.79(15) . . ?
C43 N11 K002 109.54(10) . . ?
C36 N11 K002 108.94(11) . . ?
C36 N11 C37 109.52(15) . . ?
C36 N11 C43 110.39(15) . . ?
C30 N10 K001 109.91(11) . . ?
C13 N10 K001 108.80(10) . . ?
C13 N10 C30 109.05(15) . . ?
C13 N10 C24 110.10(15) . . ?
C24 N10 K001 108.64(11) . . ?
C24 N10 C30 110.32(15) . . ?
C5S O3S C028 117.8(3) . . ?
C12 N8 C11 115.5(2) . . ?
N3 C5 C2 121.80(15) . . ?
N4 C5 N3 117.09(15) . . ?
N4 C5 C2 121.11(15) . . ?
C7 N5 C8 115.3(2) . . ?
N2 C2 C5 121.14(16) . . ?
N1 C2 N2 117.21(15) . . ?
N1 C2 C5 121.65(15) . . ?
C11 N7 C10 114.4(2) . . ?
O1 C15 C16 109.04(13) . . ?
O1 C15 H15A 110.9(13) . . ?
O1 C15 H15B 111.1(12) . . ?
C16 C15 H15A 108.4(13) . . ?
C16 C15 H15B 110.5(12) . . ?
H15A C15 H15B 106.9(17) . . ?
O2 C17 C18 108.66(14) . . ?
O2 C17 H17A 108.4(13) . . ?
O2 C17 H17B 110.2(13) . . ?
C18 C17 H17A 113.2(13) . . ?
C18 C17 H17B 105.8(13) . . ?
H17A C17 H17B 110.5(18) . . ?
N2 C3 C4 123.59(16) . . ?
N2 C3 H3 116.5(14) . . ?
C4 C3 H3 119.9(14) . . ?
O11 C39 C40 109.60(13) . . ?
O11 C39 H39A 110.9(14) . . ?
O11 C39 H39B 108.4(13) . . ?
C40 C39 H39A 110.4(14) . . ?
C40 C39 H39B 111.7(13) . . ?
H39A C39 H39B 105.8(18) . . ?
N9 C25 C26 114.17(15) . . ?
N9 C25 H25A 112.2(13) . . ?
N9 C25 H25B 108.4(13) . . ?
C26 C25 H25A 107.7(14) . . ?
C26 C25 H25B 109.3(13) . . ?
H25A C25 H25B 104.5(18) . . ?
N4 C6 C1 123.42(16) . . ?
N4 C6 H6 116.4(13) . . ?
C1 C6 H6 120.2(13) . . ?
O11 C38 C37 110.15(14) . . ?
O11 C38 H38A 111.0(13) . . ?
O11 C38 H38B 107.0(13) . . ?
C37 C38 H38A 107.2(13) . . ?
C37 C38 H38B 113.3(13) . . ?
H38A C38 H38B 108.1(18) . . ?
N1 C1 C6 123.05(17) . . ?
N1 C1 H1 118.0(16) . . ?
C6 C1 H1 118.8(16) . . ?
N12 C31 C32 114.38(15) . . ?
N12 C31 H31A 110.3(14) . . ?
N12 C31 H31B 109.7(14) . . ?
C32 C31 H31A 105.5(13) . . ?
C32 C31 H31B 109.4(14) . . ?
H31A C31 H31B 107.3(19) . . ?
N12 C42 C41 114.51(14) . . ?
N12 C42 H42A 108.6(13) . . ?
N12 C42 H42B 111.7(13) . . ?
C41 C42 H42A 107.0(14) . . ?
C41 C42 H42B 107.0(13) . . ?
H42A C42 H42B 107.8(18) . . ?
O12 C40 C39 109.45(14) . . ?
O12 C40 H40A 110.0(13) . . ?
O12 C40 H40B 110.7(14) . . ?
C39 C40 H40A 108.0(13) . . ?
C39 C40 H40B 108.0(14) . . ?
H40A C40 H40B 110.5(18) . . ?
N8 C11 C8 121.20(19) . . ?
N7 C11 N8 117.36(19) . . ?
N7 C11 C8 121.4(2) . . ?
N9 C18 C17 114.48(14) . . ?
N9 C18 H18A 110.0(13) . . ?
N9 C18 H18B 110.9(15) . . ?
C17 C18 H18A 107.7(13) . . ?
C17 C18 H18B 109.1(15) . . ?
H18A C18 H18B 104.0(19) . . ?
O6 C28 C27 110.08(15) . . ?
O6 C28 H28A 109.0(14) . . ?
O6 C28 H28B 110.0(13) . . ?
C27 C28 H28A 107.8(14) . . ?
C27 C28 H28B 109.6(14) . . ?
H28A C28 H28B 110.3(19) . . ?
O8 C46 C45 109.52(14) . . ?
O8 C46 H46A 108.3(14) . . ?
O8 C46 H46B 109.9(12) . . ?
C45 C46 H46A 107.7(14) . . ?
C45 C46 H46B 112.0(12) . . ?
H46A C46 H46B 109.4(18) . . ?
O6 C29 C30 109.26(15) . . ?
O6 C29 H29A 108.4(13) . . ?
O6 C29 H29B 109.7(12) . . ?
C30 C29 H29A 111.0(13) . . ?
C30 C29 H29B 111.6(12) . . ?
H29A C29 H29B 106.8(17) . . ?
O8 C47 C48 109.10(14) . . ?
O8 C47 H47A 110.3(14) . . ?
O8 C47 H47B 108.7(14) . . ?
C48 C47 H47A 112.2(14) . . ?
C48 C47 H47B 108.5(14) . . ?
H47A C47 H47B 107.9(19) . . ?
O5 C27 C28 109.62(14) . . ?
O5 C27 H27A 110.6(14) . . ?
O5 C27 H27B 109.2(13) . . ?
C28 C27 H27A 107.9(14) . . ?
C28 C27 H27B 111.7(13) . . ?
H27A C27 H27B 107.9(19) . . ?
O2 C16 C15 108.82(13) . . ?
O2 C16 H16A 109.5(13) . . ?
O2 C16 H16B 110.1(12) . . ?
C15 C16 H16A 109.0(13) . . ?
C15 C16 H16B 109.3(12) . . ?
H16A C16 H16B 110.1(18) . . ?
O10 C32 C31 109.44(14) . . ?
O10 C32 H32A 109.1(14) . . ?
O10 C32 H32B 110.3(14) . . ?
C31 C32 H32A 112.6(13) . . ?
C31 C32 H32B 107.7(14) . . ?
H32A C32 H32B 108(2) . . ?
C9 N6 C8 114.9(2) . . ?
O7 C45 C46 109.69(14) . . ?
O7 C45 H45A 108.1(15) . . ?
O7 C45 H45B 110.2(13) . . ?
C46 C45 H45A 109.9(15) . . ?
C46 C45 H45B 109.9(13) . . ?
H45A C45 H45B 109.0(19) . . ?
O12 C41 C42 109.19(14) . . ?
O12 C41 H41A 108.0(13) . . ?
O12 C41 H41B 110.4(15) . . ?
C42 C41 H41A 113.3(13) . . ?
C42 C41 H41B 109.0(15) . . ?
H41A C41 H41B 106.9(19) . . ?
N3 C4 C3 123.47(17) . . ?
N3 C4 H4 115.4(16) . . ?
C3 C4 H4 121.1(16) . . ?
O1 C14 C13 109.27(14) . . ?
O1 C14 H14A 109.0(12) . . ?
O1 C14 H14B 108.1(14) . . ?
C13 C14 H14A 111.5(13) . . ?
C13 C14 H14B 109.3(14) . . ?
H14A C14 H14B 109.7(19) . . ?
O5 C26 C25 109.60(14) . . ?
O5 C26 H26A 111.4(14) . . ?
O5 C26 H26B 108.0(14) . . ?
C25 C26 H26A 108.7(14) . . ?
C25 C26 H26B 114.8(13) . . ?
H26A C26 H26B 104.4(19) . . ?
N11 C37 C38 114.36(15) . . ?
N11 C37 H37A 110.9(14) . . ?
N11 C37 H37B 105.7(14) . . ?
C38 C37 H37A 108.5(14) . . ?
C38 C37 H37B 110.8(13) . . ?
H37A C37 H37B 106.4(19) . . ?
N10 C30 C29 113.00(15) . . ?
N10 C30 H30A 108.3(14) . . ?
N10 C30 H30B 110.5(15) . . ?
C29 C30 H30A 108.5(14) . . ?
C29 C30 H30B 108.2(14) . . ?
H30A C30 H30B 108(2) . . ?
O3 C21 C22 109.58(16) . . ?
O3 C21 H21A 109.5(14) . . ?
O3 C21 H21B 110.7(14) . . ?
C22 C21 H21A 109.4(14) . . ?
C22 C21 H21B 110.2(14) . . ?
H21A C21 H21B 107.4(19) . . ?
N9 C19 C20 113.95(15) . . ?
N9 C19 H19A 108.0(14) . . ?
N9 C19 H19B 109.5(14) . . ?
C20 C19 H19A 108.6(14) . . ?
C20 C19 H19B 108.3(14) . . ?
H19A C19 H19B 108.5(19) . . ?
N11 C43 C44 113.07(16) . . ?
N11 C43 H43A 108.3(14) . . ?
N11 C43 H43B 112.6(14) . . ?
C44 C43 H43A 108.0(14) . . ?
C44 C43 H43B 108.2(15) . . ?
H43A C43 H43B 106(2) . . ?
O9 C35 C36 109.80(15) . . ?
O9 C35 H35A 109.9(14) . . ?
O9 C35 H35B 108.5(14) . . ?
C36 C35 H35A 111.5(14) . . ?
C36 C35 H35B 108.5(14) . . ?
H35A C35 H35B 108.6(19) . . ?
N11 C36 C35 113.28(15) . . ?
N11 C36 H36A 109.2(15) . . ?
N11 C36 H36B 110.5(14) . . ?
C35 C36 H36A 107.9(15) . . ?
C35 C36 H36B 108.3(14) . . ?
H36A C36 H36B 108(2) . . ?
N12 C48 C47 114.04(15) . . ?
N12 C48 H48A 108.2(13) . . ?
N12 C48 H48B 110.4(13) . . ?
C47 C48 H48A 109.0(13) . . ?
C47 C48 H48B 108.5(13) . . ?
H48A C48 H48B 106.4(18) . . ?
O7 C44 C43 109.17(15) . . ?
O7 C44 H44A 109.1(15) . . ?
O7 C44 H44B 107.7(14) . . ?
C43 C44 H44A 112.5(15) . . ?
C43 C44 H44B 109.2(15) . . ?
H44A C44 H44B 109(2) . . ?
N10 C13 C14 114.12(15) . . ?
N10 C13 H13A 109.1(13) . . ?
N10 C13 H13B 109.2(14) . . ?
C14 C13 H13A 107.4(13) . . ?
C14 C13 H13B 110.6(14) . . ?
H13A C13 H13B 106.1(19) . . ?
O10 C33 C34 108.98(15) . . ?
O10 C33 H33A 111.7(14) . . ?
O10 C33 H33B 108.0(15) . . ?
C34 C33 H33A 109.3(14) . . ?
C34 C33 H33B 107.3(15) . . ?
H33A C33 H33B 111(2) . . ?
O9 C34 C33 109.30(15) . . ?
O9 C34 H34A 109.1(15) . . ?
O9 C34 H34B 114.2(13) . . ?
C33 C34 H34A 107.6(15) . . ?
C33 C34 H34B 107.7(14) . . ?
H34A C34 H34B 108.7(19) . . ?
N5 C8 C11 120.8(2) . . ?
N6 C8 N5 117.4(2) . . ?
N6 C8 C11 121.9(2) . . ?
O3 C20 C19 108.26(15) . . ?
O3 C20 H20A 112.1(13) . . ?
O3 C20 H20B 112.2(14) . . ?
C19 C20 H20A 110.2(13) . . ?
C19 C20 H20B 108.5(14) . . ?
H20A C20 H20B 105.6(19) . . ?
N10 C24 C23 113.27(16) . . ?
N10 C24 H24A 109.2(15) . . ?
N10 C24 H24B 109.9(14) . . ?
C23 C24 H24A 107.8(15) . . ?
C23 C24 H24B 109.0(14) . . ?
H24A C24 H24B 107(2) . . ?
O4 C23 C24 109.50(15) . . ?
O4 C23 H23A 110.9(14) . . ?
O4 C23 H23B 107.6(15) . . ?
C24 C23 H23A 110.2(14) . . ?
C24 C23 H23B 112.1(15) . . ?
H23A C23 H23B 106(2) . . ?
O4 C22 C21 110.35(15) . . ?
O4 C22 H22A 108.7(14) . . ?
O4 C22 H22B 109.1(15) . . ?
C21 C22 H22A 111.1(14) . . ?
C21 C22 H22B 108.6(15) . . ?
H22A C22 H22B 109(2) . . ?
N8 C12 C7 123.4(2) . . ?
N8 C12 H12 120.1(19) . . ?
C7 C12 H12 116.5(19) . . ?
N5 C7 C12 123.8(2) . . ?
N5 C7 H7 117(2) . . ?
C12 C7 H7 119(2) . . ?
N7 C10 H10 112(3) . . ?
C9 C10 N7 123.5(2) . . ?
C9 C10 H10 124(2) . . ?
N6 C9 C10 123.8(2) . . ?
N6 C9 H9 117(2) . . ?
C10 C9 H9 120(2) . . ?
H8SB C8S H8SA 107.4 . . ?
C028 C8S H8SB 107.8 . . ?
C028 C8S H8SA 108.7 . . ?
O4S C8S H8SB 107.7 . . ?
O4S C8S H8SA 109.2 . . ?
O4S C8S C028 115.7(3) . . ?
O3S C028 C8S 114.3(3) . . ?
O3S C028 H02A 108.9 . . ?
O3S C028 H02B 108.1 . . ?
C8S C028 H02A 109.3 . . ?
C8S C028 H02B 108.5 . . ?
H02A C028 H02B 107.6 . . ?
O3S C5S H5SA 118.4 . . ?
O3S C5S H5SB 121.6 . . ?
H5SA C5S H5SB 120.0 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O4S C9S H9SA 108.0 . . ?
O4S C9S H9SB 109.1 . . ?
O4S C9S H9SC 111.3 . . ?
C4S O2S C3S 112.2(6) . . ?
C1S O1S C2S 114.3(4) . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S C3S H3SA 110.8 . . ?
O2S C3S H3SB 109.4 . . ?
O2S C3S C2S 109.9(5) . . ?
H3SA C3S H3SB 108.2 . . ?
C2S C3S H3SA 110.7 . . ?
C2S C3S H3SB 107.8 . . ?
O1S C2S C3S 111.6(5) . . ?
O1S C2S H2SA 111.6 . . ?
O1S C2S H2SB 107.2 . . ?
C3S C2S H2SA 110.2 . . ?
C3S C2S H2SB 107.8 . . ?
H2SA C2S H2SB 108.2 . . ?
O1S C1S H1SA 107.9 . . ?
O1S C1S H1SB 110.0 . . ?
O1S C1S H1SC 110.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C9S O4S C8S 111.8(3) . . ?
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
K001 O2 2.7595(12) . ?
K001 O1 2.8543(12) . ?
K001 O5 2.8297(12) . ?
K001 O6 2.8760(12) . ?
K001 O3 2.7780(13) . ?
K001 O4 2.8365(12) . ?
K001 N9 3.0159(15) . ?
K001 N10 3.0432(15) . ?
K002 O11 2.8700(12) . ?
K002 O12 2.8128(12) . ?
K002 O8 2.7859(12) . ?
K002 O7 2.8429(12) . ?
K002 O10 2.8181(13) . ?
K002 O9 2.8334(13) . ?
K002 N12 2.9775(15) . ?
K002 N11 3.0183(15) . ?
O2 C17 1.430(2) . ?
O2 C16 1.4241(19) . ?
O11 C39 1.427(2) . ?
O11 C38 1.426(2) . ?
O12 C40 1.426(2) . ?
O12 C41 1.429(2) . ?
O1 C15 1.4261(19) . ?
O1 C14 1.423(2) . ?
O5 C27 1.426(2) . ?
O5 C26 1.428(2) . ?
O8 C46 1.423(2) . ?
O8 C47 1.424(2) . ?
O7 C45 1.426(2) . ?
O7 C44 1.420(2) . ?
O6 C28 1.426(2) . ?
O6 C29 1.424(2) . ?
O10 C32 1.424(2) . ?
O10 C33 1.438(2) . ?
O3 C21 1.422(2) . ?
O3 C20 1.429(3) . ?
O4 C23 1.423(2) . ?
O4 C22 1.432(2) . ?
O9 C35 1.420(3) . ?
O9 C34 1.427(2) . ?
N12 C31 1.468(2) . ?
N12 C42 1.470(2) . ?
N12 C48 1.471(2) . ?
N9 C25 1.470(2) . ?
N9 C18 1.465(2) . ?
N9 C19 1.472(2) . ?
N2 C2 1.354(2) . ?
N2 C3 1.346(2) . ?
N1 C2 1.352(2) . ?
N1 C1 1.355(2) . ?
N3 C5 1.356(2) . ?
N3 C4 1.355(2) . ?
N4 C5 1.347(2) . ?
N4 C6 1.350(2) . ?
N11 C37 1.467(2) . ?
N11 C43 1.474(2) . ?
N11 C36 1.465(2) . ?
N10 C30 1.476(2) . ?
N10 C13 1.470(2) . ?
N10 C24 1.473(2) . ?
O3S C028 1.419(4) . ?
O3S C5S 1.362(4) . ?
N8 C11 1.353(3) . ?
N8 C12 1.341(3) . ?
C5 C2 1.448(2) . ?
N5 C8 1.358(3) . ?
N5 C7 1.340(4) . ?
N7 C11 1.348(3) . ?
N7 C10 1.362(4) . ?
C15 C16 1.500(2) . ?
C15 H15A 1.00(2) . ?
C15 H15B 1.01(2) . ?
C17 C18 1.512(2) . ?
C17 H17A 1.01(2) . ?
C17 H17B 0.97(2) . ?
C3 C4 1.371(3) . ?
C3 H3 0.94(2) . ?
C39 C40 1.497(3) . ?
C39 H39A 0.97(2) . ?
C39 H39B 0.99(2) . ?
C25 C26 1.508(3) . ?
C25 H25A 1.00(2) . ?
C25 H25B 0.97(2) . ?
C6 C1 1.371(3) . ?
C6 H6 0.99(2) . ?
C38 C37 1.508(3) . ?
C38 H38A 1.02(2) . ?
C38 H38B 0.97(2) . ?
C1 H1 0.94(3) . ?
C31 C32 1.512(3) . ?
C31 H31A 0.97(2) . ?
C31 H31B 0.98(2) . ?
C42 C41 1.513(3) . ?
C42 H42A 1.01(2) . ?
C42 H42B 1.02(2) . ?
C40 H40A 0.97(2) . ?
C40 H40B 0.98(2) . ?
C11 C8 1.444(3) . ?
C18 H18A 0.98(2) . ?
C18 H18B 0.97(3) . ?
C28 C27 1.495(3) . ?
C28 H28A 0.96(2) . ?
C28 H28B 0.97(2) . ?
C46 C45 1.500(3) . ?
C46 H46A 1.00(3) . ?
C46 H46B 1.03(2) . ?
C29 C30 1.510(3) . ?
C29 H29A 0.97(2) . ?
C29 H29B 0.98(2) . ?
C47 C48 1.509(3) . ?
C47 H47A 1.01(3) . ?
C47 H47B 0.98(2) . ?
C27 H27A 1.00(2) . ?
C27 H27B 0.98(2) . ?
C16 H16A 0.97(2) . ?
C16 H16B 1.00(2) . ?
C32 H32A 1.02(3) . ?
C32 H32B 0.98(2) . ?
N6 C8 1.344(3) . ?
N6 C9 1.338(4) . ?
C45 H45A 0.94(2) . ?
C45 H45B 1.00(2) . ?
C41 H41A 0.97(2) . ?
C41 H41B 0.94(2) . ?
C4 H4 0.91(3) . ?
C14 C13 1.508(3) . ?
C14 H14A 1.05(2) . ?
C14 H14B 1.00(3) . ?
C26 H26A 0.98(2) . ?
C26 H26B 0.98(2) . ?
C37 H37A 0.97(2) . ?
C37 H37B 0.98(2) . ?
C30 H30A 1.00(3) . ?
C30 H30B 1.02(3) . ?
C21 C22 1.491(3) . ?
C21 H21A 0.99(3) . ?
C21 H21B 0.98(2) . ?
C19 C20 1.507(3) . ?
C19 H19A 1.00(2) . ?
C19 H19B 0.97(2) . ?
C43 C44 1.515(3) . ?
C43 H43A 1.04(3) . ?
C43 H43B 1.00(3) . ?
C35 C36 1.497(3) . ?
C35 H35A 1.03(3) . ?
C35 H35B 0.99(2) . ?
C36 H36A 0.99(3) . ?
C36 H36B 0.99(3) . ?
C48 H48A 0.97(2) . ?
C48 H48B 1.01(2) . ?
C44 H44A 0.98(3) . ?
C44 H44B 0.99(2) . ?
C13 H13A 0.96(2) . ?
C13 H13B 0.99(2) . ?
C33 C34 1.491(3) . ?
C33 H33A 1.03(3) . ?
C33 H33B 1.01(3) . ?
C34 H34A 1.02(3) . ?
C34 H34B 1.03(2) . ?
C20 H20A 0.99(2) . ?
C20 H20B 1.00(3) . ?
C24 C23 1.506(3) . ?
C24 H24A 0.99(3) . ?
C24 H24B 1.05(3) . ?
C23 H23A 1.00(2) . ?
C23 H23B 1.00(3) . ?
C22 H22A 0.99(2) . ?
C22 H22B 1.00(3) . ?
C12 C7 1.356(4) . ?
C12 H12 0.96(3) . ?
C7 H7 0.97(4) . ?
C10 C9 1.361(5) . ?
C10 H10 0.89(4) . ?
C9 H9 0.94(4) . ?
C8S H8SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S C028 1.450(6) . ?
C8S O4S 1.391(4) . ?
C028 H02A 0.9901 . ?
C028 H02B 0.9899 . ?
C5S H5SA 0.9500 . ?
C5S H5SB 0.9500 . ?
C9S H9SA 0.9799 . ?
C9S H9SB 0.9801 . ?
C9S H9SC 0.9799 . ?
C9S O4S 1.371(4) . ?
O2S C4S 1.4094 . ?
O2S C3S 1.428(5) . ?
O1S C2S 1.424(9) . ?
O1S C1S 1.397(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.503(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
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
K001 O2 C17 C18 -45.58(16) . . . . ?
K001 O2 C16 C15 42.48(15) . . . . ?
K001 O1 C15 C16 51.68(14) . . . . ?
K001 O1 C14 C13 -51.64(18) . . . . ?
K001 O5 C27 C28 51.22(17) . . . . ?
K001 O5 C26 C25 -46.55(17) . . . . ?
K001 O6 C28 C27 45.71(16) . . . . ?
K001 O6 C29 C30 -58.88(15) . . . . ?
K001 O3 C21 C22 39.65(19) . . . . ?
K001 O3 C20 C19 -46.17(19) . . . . ?
K001 O4 C23 C24 -52.24(18) . . . . ?
K001 O4 C22 C21 54.99(16) . . . . ?
K001 N9 C25 C26 -46.67(16) . . . . ?
K001 N9 C18 C17 -44.91(16) . . . . ?
K001 N9 C19 C20 -42.5(2) . . . . ?
K001 N10 C30 C29 -38.88(19) . . . . ?
K001 N10 C13 C14 -43.38(18) . . . . ?
K001 N10 C24 C23 -43.76(18) . . . . ?
K002 O11 C39 C40 -49.25(15) . . . . ?
K002 O11 C38 C37 47.18(17) . . . . ?
K002 O12 C40 C39 -43.99(15) . . . . ?
K002 O12 C41 C42 46.09(16) . . . . ?
K002 O8 C46 C45 -43.08(17) . . . . ?
K002 O8 C47 C48 45.59(17) . . . . ?
K002 O7 C45 C46 -52.70(16) . . . . ?
K002 O7 C44 C43 45.65(19) . . . . ?
K002 O10 C32 C31 41.17(19) . . . . ?
K002 O10 C33 C34 -52.18(18) . . . . ?
K002 O9 C35 C36 55.48(17) . . . . ?
K002 O9 C34 C33 -46.08(18) . . . . ?
K002 N12 C31 C32 48.11(17) . . . . ?
K002 N12 C42 C41 46.42(16) . . . . ?
K002 N12 C48 C47 43.87(17) . . . . ?
K002 N11 C37 C38 46.05(17) . . . . ?
K002 N11 C43 C44 46.99(18) . . . . ?
K002 N11 C36 C35 41.44(18) . . . . ?
O2 C17 C18 N9 61.43(18) . . . . ?
O11 C39 C40 O12 61.51(17) . . . . ?
O11 C38 C37 N11 -65.1(2) . . . . ?
O1 C15 C16 O2 -62.09(16) . . . . ?
O1 C14 C13 N10 65.6(2) . . . . ?
O8 C46 C45 O7 64.85(19) . . . . ?
O8 C47 C48 N12 -60.4(2) . . . . ?
O6 C28 C27 O5 -65.71(19) . . . . ?
O6 C29 C30 N10 67.6(2) . . . . ?
O10 C33 C34 O9 66.1(2) . . . . ?
O3 C21 C22 O4 -64.5(2) . . . . ?
O9 C35 C36 N11 -67.4(2) . . . . ?
N12 C31 C32 O10 -61.3(2) . . . . ?
N12 C42 C41 O12 -64.09(19) . . . . ?
N9 C25 C26 O5 64.6(2) . . . . ?
N9 C19 C20 O3 58.4(2) . . . . ?
N2 C3 C4 N3 0.9(3) . . . . ?
N3 C5 C2 N2 1.5(2) . . . . ?
N3 C5 C2 N1 -178.47(14) . . . . ?
N4 C5 C2 N2 -178.65(14) . . . . ?
N4 C5 C2 N1 1.4(2) . . . . ?
N4 C6 C1 N1 0.8(3) . . . . ?
N11 C43 C44 O7 -63.0(2) . . . . ?
N10 C24 C23 O4 66.2(2) . . . . ?
N8 C11 C8 N5 -0.3(3) . . . . ?
N8 C11 C8 N6 179.70(17) . . . . ?
N8 C12 C7 N5 0.4(4) . . . . ?
C5 N3 C4 C3 -0.8(3) . . . . ?
C5 N4 C6 C1 -0.2(3) . . . . ?
C2 N2 C3 C4 0.3(3) . . . . ?
C2 N1 C1 C6 -0.2(3) . . . . ?
N7 C11 C8 N5 179.61(16) . . . . ?
N7 C11 C8 N6 -0.4(3) . . . . ?
N7 C10 C9 N6 -0.5(4) . . . . ?
C15 O1 C14 C13 177.30(15) . . . . ?
C17 O2 C16 C15 -170.46(13) . . . . ?
C3 N2 C2 N1 178.55(15) . . . . ?
C3 N2 C2 C5 -1.4(2) . . . . ?
C39 O11 C38 C37 179.77(14) . . . . ?
C25 N9 C18 C17 73.11(18) . . . . ?
C25 N9 C19 C20 -161.72(17) . . . . ?
C6 N4 C5 N3 179.04(15) . . . . ?
C6 N4 C5 C2 -0.8(2) . . . . ?
C38 O11 C39 C40 177.04(14) . . . . ?
C1 N1 C2 N2 179.24(15) . . . . ?
C1 N1 C2 C5 -0.8(2) . . . . ?
C31 N12 C42 C41 -72.26(18) . . . . ?
C31 N12 C48 C47 163.64(15) . . . . ?
C42 N12 C31 C32 166.44(15) . . . . ?
C42 N12 C48 C47 -74.89(19) . . . . ?
C40 O12 C41 C42 -174.12(13) . . . . ?
C11 N8 C12 C7 0.1(3) . . . . ?
C11 N7 C10 C9 -0.2(3) . . . . ?
C18 N9 C25 C26 -164.78(15) . . . . ?
C18 N9 C19 C20 76.6(2) . . . . ?
C28 O6 C29 C30 171.93(14) . . . . ?
C46 O8 C47 C48 -173.31(14) . . . . ?
C29 O6 C28 C27 174.71(14) . . . . ?
C47 O8 C46 C45 174.36(15) . . . . ?
C27 O5 C26 C25 179.46(15) . . . . ?
C16 O2 C17 C18 167.99(13) . . . . ?
C32 O10 C33 C34 170.88(16) . . . . ?
C45 O7 C44 C43 176.99(15) . . . . ?
C41 O12 C40 C39 176.42(13) . . . . ?
C4 N3 C5 N4 179.80(15) . . . . ?
C4 N3 C5 C2 -0.3(2) . . . . ?
C14 O1 C15 C16 -175.31(14) . . . . ?
C26 O5 C27 C28 -172.95(15) . . . . ?
C37 N11 C43 C44 166.20(16) . . . . ?
C37 N11 C36 C35 -77.2(2) . . . . ?
C30 N10 C13 C14 -163.26(16) . . . . ?
C30 N10 C24 C23 76.8(2) . . . . ?
C21 O3 C20 C19 167.75(16) . . . . ?
C19 N9 C25 C26 74.10(19) . . . . ?
C19 N9 C18 C17 -165.46(15) . . . . ?
C43 N11 C37 C38 -73.71(19) . . . . ?
C43 N11 C36 C35 161.76(16) . . . . ?
C35 O9 C34 C33 -176.25(15) . . . . ?
C36 N11 C37 C38 164.93(16) . . . . ?
C36 N11 C43 C44 -73.0(2) . . . . ?
C48 N12 C31 C32 -72.31(19) . . . . ?
C48 N12 C42 C41 166.17(15) . . . . ?
C44 O7 C45 C46 171.87(15) . . . . ?
C13 N10 C30 C29 80.31(19) . . . . ?
C13 N10 C24 C23 -162.81(16) . . . . ?
C33 O10 C32 C31 174.93(15) . . . . ?
C34 O9 C35 C36 -174.18(15) . . . . ?
C8 N5 C7 C12 -0.8(3) . . . . ?
C8 N6 C9 C10 0.6(3) . . . . ?
C20 O3 C21 C22 -172.31(16) . . . . ?
C24 N10 C30 C29 -158.65(17) . . . . ?
C24 N10 C13 C14 75.57(19) . . . . ?
C23 O4 C22 C21 -174.61(15) . . . . ?
C22 O4 C23 C24 -178.99(15) . . . . ?
C12 N8 C11 N7 179.96(17) . . . . ?
C12 N8 C11 C8 -0.1(3) . . . . ?
C7 N5 C8 C11 0.7(3) . . . . ?
C7 N5 C8 N6 -179.28(18) . . . . ?
C10 N7 C11 N8 -179.52(17) . . . . ?
C10 N7 C11 C8 0.5(3) . . . . ?
C9 N6 C8 N5 179.78(18) . . . . ?
C9 N6 C8 C11 -0.2(3) . . . . ?
C028 C8S O4S C9S -177.8(3) . . . . ?
C5S O3S C028 C8S 175.9(3) . . . . ?
O2S C3S C2S O1S 69.4(8) . . . . ?
C4S O2S C3S C2S -174.5(6) . . . . ?
C1S O1S C2S C3S -173.0(5) . . . . ?
O4S C8S C028 O3S 65.1(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6937 -2.0307 3.9023 -0.1987 0.4829 0.8528
3.7614 -6.6252 -8.4396 -0.3032 0.7300 -0.6125
0.0253 4.5543 8.8596 0.1586 -0.3797 0.9114
4.4614 2.6711 4.6834 -0.2504 -0.0185 0.9680
-1.9475 -0.8719 -10.0137 -0.2665 -0.0221 -0.9636
4.7903 3.4377 -10.4099 -0.9969 -0.0784 -0.0088
-0.1346 -6.3857 -6.0904 0.0710 0.5320 -0.8438
-5.9249 8.2149 4.0985 0.1790 -0.9674 0.1793
-6.8052 3.6350 -4.0276 0.1165 -0.6243 -0.7724
-3.9096 -1.1876 -7.2472 0.0166 -0.0838 -0.9963
-6.6721 0.3921 10.6299 0.9405 -0.3332 0.0667
-7.6368 -0.7662 4.6620 0.8012 -0.2832 -0.5271
-3.9353 -2.9364 11.7823 0.9709 0.0760 0.2270
-5.5456 -3.8355 7.9188 0.9596 0.0758 -0.2709
1.7776 -3.3629 11.0062 0.5468 0.3745 0.7488
-0.7339 -6.9605 8.8450 0.8197 0.5631 0.1055
1.0679 -8.9977 2.2430 0.4988 0.8146 -0.2961
