#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:11:40 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157703.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_7157703
loop_
_publ_author_name
'Stadelmann, Thomas'
'Subramanian, Govindan'
'Menon, Sanjay'
'Townsend, Chad E.'
'Lokey, R. Scott'
'Ebert, Marc-Olivier'
'Riniker, Sereina'
_publ_section_title
;
 Connecting the conformational behavior of cyclic octadepsipeptides with
 their ionophoric property and membrane permeability.
;
_journal_issue                   36
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7110
_journal_page_last               7126
_journal_paper_doi               10.1039/d0ob01447h
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C109 H174 K3 N8 O30, 3(C N S), 6(C H4 O)'
_chemical_formula_sum            'C118 H198 K3 N11 O36 S3'
_chemical_formula_weight         2560.34
_chemical_name_systematic        'bis(PF1022A)-tris(Potassium thiocianate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.2440(10)
_cell_angle_beta                 101.4290(10)
_cell_angle_gamma                100.0950(10)
_cell_formula_units_Z            1
_cell_length_a                   14.90080(10)
_cell_length_b                   15.83070(10)
_cell_length_c                   16.84690(10)
_cell_measurement_reflns_used    60082
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.2340
_cell_measurement_theta_min      3.1120
_cell_volume                     3495.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  71.00   0.50    0.51    --   22.00  67.00  -4.26  132
  2  ω     76.00 117.00   0.50    0.51    --   50.00  82.00  -0.93   82
  3  ω    112.00 148.00   0.50    1.77    --   82.00  80.00  19.41   72
  4  ω    125.00 176.00   0.50    1.77    --  110.00  77.00  60.00  102
  5  ω    126.00 172.00   0.50    1.77    --  110.00  77.00  30.00   92
  6  ω    121.00 176.00   0.50    1.77    --  110.00  77.00 -60.00  110
  7  ω    149.00 175.00   0.50    1.77    --  110.00  77.00-120.00   52
  8  ω    148.00 178.00   0.50    1.77    --  110.00  57.00-120.00   60
  9  ω     96.00 142.00   0.50    1.77    --  110.00  57.00  30.00   92
 10  ω    100.00 127.00   0.50    1.77    --  110.00  38.00 -30.00   54
 11  ω     97.00 134.00   0.50    1.77    --  110.00  57.00 -30.00   74
 12  ω     86.00 176.00   0.50    1.77    --  110.00  77.00   0.00  180
 13  ω    112.00 139.00   0.50    1.77    --   82.00  64.00 123.57   54
 14  ω     95.00 135.00   0.50    1.77    --  110.00  57.00  60.00   80
 15  ω     94.00 128.00   0.50    1.77    --  110.00  57.00 120.00   68
 16  ω     86.00 113.00   0.50    1.77    --  110.00  77.00  60.00   54
 17  ω     94.00 138.00   0.50    1.77    --  110.00  57.00  90.00   88
 18  ω     86.00 175.00   0.50    1.77    --  110.00  77.00 120.00  178
 19  ω     93.00 170.00   0.50    1.77    --  110.00  77.00 150.00  154
 20  ω     87.00 168.00   0.50    1.77    --  110.00  77.00  90.00  162
 21  ω     86.00 170.00   0.50    1.77    --  110.00  77.00 -30.00  168
 22  ω     94.00 120.00   0.50    1.77    --  110.00  57.00-120.00   52
 23  ω     86.00 176.00   0.50    1.77    --  110.00  77.00-150.00  180
 24  ω     86.00 175.00   0.50    1.77    --  110.00  77.00 -90.00  178
 25  ω     86.00 144.00   0.50    1.77    --  110.00  77.00-120.00  116
 26  ω     86.00 174.00   0.50    1.77    --  110.00  77.00-180.00  176
 27  ω     86.00 113.00   0.50    1.77    --  110.00  77.00 -60.00   54
 28  ω     58.00 106.00   0.50    0.51    --   78.00  69.00 -60.64   96
 29  ω     62.00  97.00   0.50    0.51    --   78.00  58.00 -74.02   70
 30  ω     59.00 112.00   0.50    0.51    --   78.00  70.00-134.55  106
 31  ω     44.00  79.00   0.50    0.51    --   70.00  83.00-130.98   70
 32  ω     53.00 103.00   0.50    0.51    --   78.00  81.00-167.39  100
 33  ω     70.00 113.00   0.50    0.51    --   49.37 178.00-150.00   86
 34  ω     44.00  74.00   0.50    0.51    --   70.00  83.00 -96.49   60
 35  ω     38.00  67.00   0.50    0.51    --   62.00  79.00-134.78   58
 36  ω     38.00  63.00   0.50    0.51    --   62.00  79.00-168.24   50
 37  ω     28.00  72.00   0.50    0.51    --   49.37  77.00 -60.00   88
 38  ω     57.00 100.00   0.50    1.77    --   82.00  80.00  19.41   86
 39  ω     86.00 111.00   0.50    1.77    --  110.00  77.00  30.00   50
 40  ω     64.00 109.00   0.50    1.77    --   82.00  64.00 123.57   90
 41  ω     74.00 101.00   0.50    1.77    --   90.00  58.00 176.52   54
 42  ω     44.00 110.00   0.50    0.51    --   70.00  83.00 100.20  132
 43  ω     38.00  67.00   0.50    0.51    --   62.00  78.00 174.13   58
 44  ω     20.00  46.00   0.50    0.51    --   50.00  90.00 110.39   52
 45  ω     24.00  73.00   0.50    0.51    --   50.00  82.00 152.33   98
 46  ω     20.00  45.00   0.50    0.51    --   50.00  90.00  45.22   50
 47  ω     24.00  53.00   0.50    0.51    --   50.00  82.00  -0.93   58
 48  ω     -2.00  34.00   0.50    0.51    --   30.00  95.00  55.06   72
 49  ω    -52.00 -26.00   0.50    0.51    --   18.00 159.00 140.96   52
 50  ω     94.00 125.00   0.50    1.77    --  110.00 -77.00   0.00   62
 51  ω     45.00  76.00   0.50    1.77    --  110.00 -99.00 -30.00   62
 52  ω     46.00  72.00   0.50    1.77    --  110.00 -77.00   0.00   52
 53  ω     46.00 100.00   0.50    1.77    --  110.00 -99.00  60.00  108
 54  ω     44.00 102.00   0.50    1.77    --  110.00 -99.00   0.00  116
 55  ω     48.00 108.00   0.50    1.77    --  110.00 -99.00 -90.00  120
 56  ω     99.00 124.00   0.50    1.77    --  110.00 -77.00-180.00   50
 57  ω     61.00 118.00   0.50    1.77    --  110.00-125.00-180.00  114
 58  ω     48.00 110.00   0.50    1.77    --  110.00 -99.00-180.00  124
 59  ω     48.00  92.00   0.50    1.77    --  110.00 -77.00-180.00   88
 60  ω    -78.00 -36.00   0.50    0.51    --  -49.62 -11.00 -10.65   84
 61  ω    -74.00 -48.00   0.50    1.77    --  -70.00 -72.00 -25.13   52
 62  ω    -61.00 -35.00   0.50    1.77    --  -62.00 -83.00  19.81   52
 63  ω    -70.00 -45.00   0.50    1.77    --  -70.00 -83.00  61.14   50
 64  ω    -72.00 -46.00   0.50    1.77    --  -70.00 -81.00  25.61   52
 65  ω    -71.00 -46.00   0.50    1.77    --  -70.00 -77.00  60.00   50
 66  ω    -72.00 -46.00   0.50    1.77    --  -70.00 -77.00   0.00   52
 67  ω    -73.00 -46.00   0.50    1.77    --  -70.00 -77.00 -60.00   54
 68  ω    -80.00 -46.00   0.50    1.77    --  -70.00 -77.00 -39.18   68
 69  ω    -75.00 -37.00   0.50    0.51    --  -49.62 -19.00-150.00   76
 70  ω    -70.00 -45.00   0.50    1.77    --  -70.00 -80.00-180.00   50
 71  ω    -96.00 -38.00   0.50    0.51    --  -49.62 -38.00 -30.00  116
 72  ω    -55.00   2.00   0.50    1.77    --  -70.00  57.00-120.00  114
 73  ω    -59.00  -1.00   0.50    1.77    --  -70.00  57.00-180.00  116
 74  ω    -87.00 -10.00   0.50    1.77    --  -70.00 125.00 -30.00  154
 75  ω   -120.00 -35.00   0.50    0.51    --  -49.62 178.00-150.00  170
 76  ω   -114.00 -89.00   0.50    0.51    --  -49.62 -19.00-150.00   50
 77  ω   -124.00 -84.00   0.50    0.51    --  -49.62 -11.00 -10.65   80
 78  ω    -82.00 -46.00   0.50    1.77    --  -70.00 -77.00  90.00   72
 79  ω    -71.00 -46.00   0.50    1.77    --  -70.00 -77.00 120.00   50
 80  ω    -72.00 -47.00   0.50    1.77    --  -70.00 -77.00 150.00   50
 81  ω   -135.00 -93.00   0.50    1.77    --  -70.00 -77.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1032489000
_diffrn_orient_matrix_UB_12      -0.0157616000
_diffrn_orient_matrix_UB_13      0.0053092000
_diffrn_orient_matrix_UB_21      -0.0366455000
_diffrn_orient_matrix_UB_22      -0.0457364000
_diffrn_orient_matrix_UB_23      -0.1022241000
_diffrn_orient_matrix_UB_31      0.0009235000
_diffrn_orient_matrix_UB_32      -0.0970646000
_diffrn_orient_matrix_UB_33      0.0002442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95494
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.858
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 11271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1745
_refine_ls_number_reflns         28018
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²+0.6319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                26166
_reflns_number_total             28018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01447h2.cif
_cod_data_source_block           loc310719_1_3
_cod_depositor_comments
'Adding full bibliography for 7157702--7157703.cif.'
_cod_original_cell_volume        3495.22(5)
_cod_database_code               7157703
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C54H79KN5O12
_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.
;
_diffrn_oxdiff_digest_frames
;
01254eb5ab2f78b942c43eebf3965d298d07092c01a
;
_diffrn_oxdiff_digest_hkl
;
01f7b89fa52e359dc86ce7ee53dc9ed25d064e
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O2-C1 = O2A-C1A
 -1.45 with sigma of 0.02
 O11-C14 = O11A-C14A
 1.45 with sigma of 0.02
 O11A-H11A = O11-H11
 0.853 with sigma of 0.001
 H11A-C14A
 1.95 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 H1B-H1A
 1.388 with sigma of 0.001
 O1-H1B = O1-H1A
 0.85 with sigma of 0.001
 N1C_$1-H4F = N1C_$1-H4E
 2 with sigma of 0.02
 O2A-H2A
 0.85 with sigma of 0.01
 O29-H2A
 2 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.01
 O20-C46 = O20A-C46A
 -1.45 with sigma of 0.02
 O20A-H20C
 0.85 with sigma of 0.01
 O20-H20
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 H7-C6
 -1.9 with sigma of 0.02
 H14D-O29
 2.6 with sigma of 0.02
 H14E-O30
 2.54 with sigma of 0.02
 O2E-C2E = O2F-C2F
 1.44 with sigma of 0.01
 H2E-C2E
 -1.9 with sigma of 0.02
 H2E-C04C
 -3.5 with sigma of 0.02
 H04C-H2FA
 -2.4 with sigma of 0.02
 H2FB-C04C
 -3.2 with sigma of 0.02
 H2FA-C04C
 -3.2 with sigma of 0.02
 H2FC-C04C
 -3.2 with sigma of 0.02
 C13-H10
 1.882307 with sigma of 0.02
 C1A-H2A
 1.859576 with sigma of 0.02
 C1-H2
 1.910181 with sigma of 0.02
 C46A-H20C
 1.928642 with sigma of 0.02
 C46-H20
 1.857403 with sigma of 0.02
 K3-H20C
 3.178123 with sigma of 0.02
 K3-H20
 3.337475 with sigma of 0.02
 K2-H10
 3.223623 with sigma of 0.02
 K2-H2A
 3.594013 with sigma of 0.02
 K2-H2
 3.47189 with sigma of 0.02
 N1D-C1D \\sim N1B-C1B \\sim N1C-C1C
 with sigma of 0.02
 S1D-C1D \\sim S1B-C1B \\sim S1C-C1C
 with sigma of 0.02
 C92-C100 \\sim C92-C101 \\sim C92A-C93A \\sim C92A-C97A \\sim C104-C100 \\sim
C105-C101 \\sim C93A-
 C94A \\sim C97A-C96A \\sim C108-C104 \\sim C108-C105 \\sim C94A-C95A \\sim
C96A-C95A
 with sigma of 0.02
 C92A-C79 \\sim C92-C79
 with sigma of 0.02
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 O11A-C14A \\sim O11-C14
 with sigma of 0.02
 C4F-O4F \\sim C4E-O4E
 with sigma of 0.02
 O20A-C46A \\sim O20-C46
 with sigma of 0.02
 K3-O11 \\sim K3-O11A
 with sigma of 0.02
 O2E-C2E \\sim O2F-C2F
 with sigma of 0.02
3. Restrained planarity
 C92, C100, C101, C104, C105, C108
 with sigma of 0.1
 C92A, C93A, C94A, C95A, C96A, C97A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C92 \\sim C100 \\sim C101 \\sim H101 \\sim C104 \\sim C105 \\sim C108 \\sim
C92A \\sim C93A \\sim C95A \\sim C96A \\sim C97A \\sim C94A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O2E \\sim C2E \\sim C2F \\sim O2F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O2F) \\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(O2E) \\sim Ueq, Uanis(C2E)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14) = Uanis(C14A)
Uanis(C1) = Uanis(C1A)
Uanis(C46) = Uanis(C46A)
Uanis(O11) = Uanis(O11A)
5. Rigid body (RIGU) restrains
 S1B, N1B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1C, N1C, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1D, N1D, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, C92, C100, C101, C104, C105, C108, C92A, C93A, C94A, C95A, C96A, C97A, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4F, C4F, C4E, O4E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K3, O20, C46, O20A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K2, O11A, O11, C14, C14A, K3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K1, K2, C1A, O2A, O2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2E, C2E, O2F, C2F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4F)=Sof(H4F)=Sof(C4F)=Sof(H4FA)=Sof(H4FB)=Sof(H4FC)=Sof(O20A)=Sof(H20C)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(O20)=Sof(H20)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C4E)=Sof(H4EA)=
 Sof(H4EB)=Sof(H4EC)=Sof(O4E)=Sof(H4E)=FVAR(1)
 Sof(H79C)=Sof(H79D)=Sof(O2F)=Sof(H2F)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(H2FC)=
 Sof(C92A)=Sof(C93A)=Sof(H93D)=Sof(C94A)=Sof(H94D)=Sof(C95A)=Sof(H95A)=
 Sof(C96A)=Sof(H96D)=Sof(C97A)=Sof(H97D)=1-FVAR(2)
 Sof(H79A)=Sof(H79B)=Sof(C92)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=
 Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=Sof(C108)=Sof(H108)=Sof(O2E)=Sof(H2E)=
 Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(2)
 Sof(O11A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(O2A)=Sof(H2A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H11A)=1-FVAR(3)
 Sof(O11)=Sof(O2)=Sof(H2)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C1)=
 Sof(H1C)=Sof(H1D)=Sof(H1E)=Sof(H11)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C21(H21), C39(H39), C7(H7A), C8(H8), C9(H9), C10(H10A), C58(H58),
 C59(H59), C60(H60), C65(H65), C15(H15), C17(H17), C19(H19), C27(H27), C66(H66),
  C68(H68), C70(H70), C31(H31), C35(H35), C38(H38), C82(H82), C86(H86), C89(H89)
7.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,
 H22B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B), C25(H25A,H25B),
 C33(H33A,H33B), C79(H79A,H79B), C79(H79C,H79D), C83(H83A,H83B)
7.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C100(H100), C101(H101), C102(H102),
 C103(H103), C72(H72), C73(H73), C74(H74), C75(H75), C104(H104), C105(H105),
 C106(H106), C107(H107), C90(H90), C91(H91), C108(H108), C109(H109), C93A(H93D),
  C94A(H94D), C95A(H95A), C96A(H96D), C97A(H97D)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C1(H1C,H1D,H1E), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C37(H37A,H37B,
 H37C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C81(H81A,H81B,H81C), C85(H85A,
 H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C2F(H2FA,H2FB,H2FC), C04C(H04A,H04B,H04C), C3E(H3EA,H3EB,H3EC), C4F(H4FA,H4FB,
 H4FC), C1E(H1EB,H1EC,H1ED), C5E(H5EA,H5EB,H5EC), C46A(H46D,H46E,H46F),
 C14A(H14D,H14E,H14F), C1A(H1AA,H1AB,H1AC), C4E(H4EA,H4EB,H4EC), C2E(H2EA,H2EB,
 H2EC)
7.e Idealised tetrahedral OH refined as rotating group:
 O2F(H2F), O01H(H01H), O3E(H3E), O4F(H4F), O1E(H1EA), O5E(H5E), O4E(H4E),
 O2E(H2E)
;
_olex2_date_sample_data_collection 2019-07-31
_olex2_date_sample_submission    2019-07-29
_olex2_submission_original_sample_id loc310719_1_3
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_space_group_symop_operation_xyz
'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
K1 K 0.28175(6) 0.24199(7) 0.33286(6) 0.0435(2) Uani 1 1 d . U . . .
K2 K 0.43677(5) 0.52406(5) 0.41821(5) 0.03236(16) Uani 1 1 d D U . . .
K3 K 0.65031(6) 0.83048(7) 0.60986(5) 0.04102(19) Uani 1 1 d D U . . .
O8 O 0.35678(19) 0.66517(19) 0.45083(18) 0.0353(5) Uani 1 1 d . . . . .
O1 O 0.2644(2) 0.4065(2) 0.30922(19) 0.0470(7) Uani 1 1 d D . . . .
H1A H 0.221(2) 0.433(3) 0.323(2) 0.071 Uiso 1 1 d DR . . . .
H1B H 0.260(3) 0.391(4) 0.2544(9) 0.071 Uiso 1 1 d DR . . . .
O9 O 0.5335(2) 0.3979(2) 0.37128(18) 0.0402(6) Uani 1 1 d . . . . .
O10 O 0.49208(19) 0.5609(2) 0.28502(19) 0.0374(6) Uani 1 1 d D . . . .
H10 H 0.546(2) 0.601(3) 0.3005(18) 0.056 Uiso 1 1 d DR . . . .
O11 O 0.5818(2) 0.6389(3) 0.5671(2) 0.0431(8) Uani 0.833(5) 1 d D U P A 1
O2 O 0.3465(3) 0.4399(5) 0.5086(4) 0.0789(19) Uani 0.833(5) 1 d D U P A 1
H2 H 0.360(4) 0.418(6) 0.548(5) 0.118 Uiso 0.833(5) 1 d DR . P A 1
O3 O 0.33879(19) 0.2223(2) 0.17933(18) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.09924(18) 0.1876(2) 0.21860(18) 0.0371(6) Uani 1 1 d . . . . .
O5 O 0.2139(2) 0.2136(2) 0.46965(18) 0.0381(6) Uani 1 1 d . . . . .
O6 O 0.4540(2) 0.2442(2) 0.43027(18) 0.0394(6) Uani 1 1 d . . . . .
O7 O 0.2868(3) 0.0520(3) 0.2685(2) 0.0565(8) Uani 1 1 d D . . . .
H7 H 0.3404(19) 0.041(5) 0.286(5) 0.085 Uiso 1 1 d DR . . . .
O16 O 0.57171(17) 0.8323(2) 0.44829(17) 0.0344(5) Uani 1 1 d . . . . .
O17 O 0.46504(18) 0.81612(19) 0.64392(17) 0.0341(5) Uani 1 1 d . . . . .
O18 O 0.73789(19) 0.8068(2) 0.75911(18) 0.0380(6) Uani 1 1 d . . . . .
O19 O 0.83032(18) 0.8294(2) 0.57898(18) 0.0365(6) Uani 1 1 d . . . . .
O21 O 0.30763(17) 0.7486(2) 0.60061(16) 0.0321(5) Uani 1 1 d . . . . .
O15 O 0.60866(18) 0.3245(2) 0.48434(17) 0.0362(6) Uani 1 1 d . . . . .
O12 O 0.35377(18) 0.26753(19) 0.06995(17) 0.0331(5) Uani 1 1 d . . . . .
O13 O -0.04612(19) 0.2108(2) 0.20364(18) 0.0385(6) Uani 1 1 d . . . . .
O14 O 0.20667(19) 0.2544(2) 0.60995(17) 0.0367(6) Uani 1 1 d . . . . .
O25 O 0.54835(16) 0.77489(18) 0.30060(16) 0.0300(5) Uani 1 1 d . . . . .
O26 O 0.72325(17) 0.7443(2) 0.85737(16) 0.0325(5) Uani 1 1 d . . . . .
O27 O 0.96797(18) 0.7922(2) 0.57389(17) 0.0370(6) Uani 1 1 d . . . . .
O22 O 0.22427(19) 0.34991(19) 0.12867(18) 0.0367(6) Uani 1 1 d . . . . .
O23 O 0.0238(3) 0.3157(2) 0.3810(2) 0.0516(8) Uani 1 1 d . . . . .
O24 O 0.37707(19) 0.37904(19) 0.64406(18) 0.0368(6) Uani 1 1 d . . . . .
O28 O 0.67325(17) 0.68291(19) 0.34396(19) 0.0360(6) Uani 1 1 d . . . . .
O29 O 0.55592(19) 0.6573(2) 0.73383(18) 0.0382(6) Uani 1 1 d D . . . .
O30 O 0.8938(2) 0.6743(2) 0.63792(18) 0.0437(7) Uani 1 1 d D . . . .
N5 N 0.3773(2) 0.7966(2) 0.42506(19) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.5320(2) 0.2731(2) 0.2497(2) 0.0318(6) Uani 1 1 d . . . . .
N2 N 0.1060(2) 0.2134(2) 0.06542(19) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.0201(2) 0.1900(2) 0.4135(2) 0.0378(7) Uani 1 1 d . . . . .
N4 N 0.4446(2) 0.2589(2) 0.5952(2) 0.0317(6) Uani 1 1 d . . . . .
N6 N 0.48614(19) 0.7729(2) 0.79053(18) 0.0270(6) Uani 1 1 d . . . . .
N7 N 0.9191(2) 0.7867(2) 0.7750(2) 0.0344(7) Uani 1 1 d . . . . .
N8 N 0.7968(2) 0.8145(2) 0.4073(2) 0.0328(6) Uani 1 1 d . . . . .
C11 C 0.3489(2) 0.7443(3) 0.4679(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.5547(3) 0.3248(3) 0.3382(2) 0.0324(7) Uani 1 1 d . . . . .
C13 C 0.4480(3) 0.5328(3) 0.1934(3) 0.0399(8) Uani 1 1 d D . . . .
H13A H 0.488226 0.503305 0.158579 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.439430 0.588138 0.182605 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.385892 0.487688 0.175601 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.6617(8) 0.5992(12) 0.5542(10) 0.066(2) Uani 0.833(5) 1 d D U P A 1
H14A H 0.656268 0.545317 0.570383 0.099 Uiso 0.833(5) 1 calc GR . P A 1
H14B H 0.721388 0.647146 0.591850 0.099 Uiso 0.833(5) 1 calc GR . P A 1
H14C H 0.661177 0.578380 0.491762 0.099 Uiso 0.833(5) 1 calc GR . P A 1
C1 C 0.2622(4) 0.4723(4) 0.5149(3) 0.0437(11) Uani 0.833(5) 1 d D U P A 1
H1C H 0.267173 0.528033 0.501684 0.066 Uiso 0.833(5) 1 calc GR . P A 1
H1D H 0.256079 0.488333 0.575121 0.066 Uiso 0.833(5) 1 calc GR . P A 1
H1E H 0.206054 0.422286 0.472076 0.066 Uiso 0.833(5) 1 calc GR . P A 1
C23 C 0.2954(3) 0.7857(3) 0.5339(2) 0.0331(7) Uani 1 1 d . . . . .
H23 H 0.317362 0.856064 0.561462 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6174(3) 0.2901(3) 0.3953(3) 0.0403(9) Uani 1 1 d . . . . .
H21 H 0.600460 0.219732 0.368227 0.048 Uiso 1 1 calc R . . . .
O20 O 0.6666(6) 1.0059(4) 0.6085(4) 0.067(2) Uani 0.605(12) 1 d D U P A 1
H20 H 0.676(10) 1.021(3) 0.567(4) 0.101 Uiso 0.605(12) 1 d DR . P A 1
C39 C 0.4115(2) 0.7531(3) 0.3489(2) 0.0290(7) Uani 1 1 d . . . . .
H39 H 0.398884 0.684514 0.335780 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3826(3) 0.8976(3) 0.4553(3) 0.0396(8) Uani 1 1 d . . . . .
H40A H 0.318522 0.905997 0.451440 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.410362 0.922447 0.417484 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.422446 0.931386 0.516969 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.1894(3) 0.7509(4) 0.4850(3) 0.0474(11) Uani 1 1 d . . . . .
H41A H 0.169669 0.681953 0.458988 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.177168 0.773137 0.437643 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.153395 0.775329 0.526817 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.3867(3) 0.2621(3) 0.1469(2) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.0375(3) 0.2140(3) 0.1846(2) 0.0323(7) Uani 1 1 d . . . . .
C4 C 0.1717(3) 0.2366(3) 0.5248(2) 0.0348(8) Uani 1 1 d . . . . .
C5 C 0.5231(3) 0.2901(3) 0.4917(2) 0.0323(7) Uani 1 1 d . . . . .
C6 C 0.2202(5) 0.0051(5) 0.2989(4) 0.0692(15) Uani 1 1 d D . . . .
H6A H 0.155470 -0.001397 0.266007 0.104 Uiso 1 1 calc GR . . . .
H6B H 0.230307 0.041740 0.362460 0.104 Uiso 1 1 calc GR . . . .
H6C H 0.228859 -0.057480 0.289313 0.104 Uiso 1 1 calc GR . . . .
C7 C 0.4918(2) 0.3125(3) 0.1892(2) 0.0302(7) Uani 1 1 d . . . . .
H7A H 0.496286 0.379473 0.226456 0.036 Uiso 1 1 calc R . . . .
C26 C 0.5395(3) 0.1769(3) 0.2103(3) 0.0408(8) Uani 1 1 d . . . . .
H26A H 0.606722 0.177579 0.219332 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.506891 0.148800 0.146455 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.510011 0.139765 0.238488 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.7210(4) 0.3304(5) 0.4048(3) 0.0601(14) Uani 1 1 d . . . . .
H36A H 0.737955 0.399184 0.435349 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.731006 0.312479 0.345719 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.761127 0.305588 0.439317 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.5187(2) 0.7925(2) 0.3739(2) 0.0276(6) Uani 1 1 d . . . . .
C43 C 0.3962(2) 0.7686(3) 0.6509(2) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.7647(2) 0.7644(3) 0.8009(2) 0.0315(7) Uani 1 1 d . . . . .
C45 C 0.8831(2) 0.7994(3) 0.5374(2) 0.0325(7) Uani 1 1 d . . . . .
C46 C 0.6712(11) 1.0926(10) 0.6801(12) 0.072(3) Uani 0.605(12) 1 d D U P A 1
H46A H 0.717890 1.144468 0.679933 0.108 Uiso 0.605(12) 1 calc GR . P A 1
H46B H 0.690317 1.087290 0.736823 0.108 Uiso 0.605(12) 1 calc GR . P A 1
H46C H 0.608579 1.104928 0.672188 0.108 Uiso 0.605(12) 1 calc GR . P A 1
C57 C 0.3583(3) 0.7607(3) 0.2654(2) 0.0372(8) Uani 1 1 d . . . . .
H57A H 0.382481 0.727374 0.215515 0.045 Uiso 1 1 calc R . . . .
H57B H 0.372048 0.827808 0.275440 0.045 Uiso 1 1 calc R . . . .
C8 C 0.0445(2) 0.2559(3) 0.1165(2) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.077724 0.324452 0.150619 0.038 Uiso 1 1 calc R . . . .
C9 C 0.0721(3) 0.2497(3) 0.5074(3) 0.0407(9) Uani 1 1 d . . . . .
H9 H 0.078461 0.316746 0.516509 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5251(2) 0.3201(3) 0.5892(2) 0.0315(7) Uani 1 1 d . . . . .
H10A H 0.516408 0.385025 0.610782 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5496(3) 0.3141(3) 0.1233(3) 0.0342(7) Uani 1 1 d . . . . .
H16A H 0.526177 0.350436 0.090619 0.041 Uiso 1 1 calc R . . . .
H16B H 0.538787 0.248843 0.079452 0.041 Uiso 1 1 calc R . . . .
C58 C 0.3990(2) 0.7234(3) 0.7169(2) 0.0280(7) Uani 1 1 d . . . . .
H58 H 0.401402 0.657077 0.685812 0.034 Uiso 1 1 calc R . . . .
C59 C 0.8508(2) 0.7242(3) 0.7958(2) 0.0330(7) Uani 1 1 d . . . . .
H59 H 0.828806 0.661249 0.744197 0.040 Uiso 1 1 calc R . . . .
C60 C 0.8611(2) 0.7654(3) 0.4363(2) 0.0318(7) Uani 1 1 d . . . . .
H60 H 0.825952 0.697174 0.409386 0.038 Uiso 1 1 calc R . . . .
C65 C 0.2504(3) 0.7195(4) 0.2392(3) 0.0506(12) Uani 1 1 d . . . . .
H65 H 0.226315 0.757252 0.288139 0.061 Uiso 1 1 calc R . . . .
C15 C 0.2545(3) 0.2173(3) 0.0240(2) 0.0323(7) Uani 1 1 d . . . . .
H15 H 0.243659 0.151276 0.019127 0.039 Uiso 1 1 calc R . . . .
C17 C -0.0607(3) 0.1646(3) 0.2622(3) 0.0381(8) Uani 1 1 d . . . . .
H17 H -0.043599 0.103469 0.242194 0.046 Uiso 1 1 calc R . . . .
C18 C -0.0512(3) 0.2487(3) 0.0576(3) 0.0398(9) Uani 1 1 d . . . . .
H18A H -0.086497 0.181387 0.023858 0.048 Uiso 1 1 calc R . . . .
H18B H -0.088860 0.279482 0.095901 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2946(3) 0.2301(3) 0.6336(2) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.288285 0.163153 0.594561 0.041 Uiso 1 1 calc R . . . .
C20 C 0.0176(3) 0.2306(4) 0.5710(3) 0.0535(12) Uani 1 1 d . . . . .
H20A H 0.007982 0.163563 0.560748 0.064 Uiso 1 1 calc R . . . .
H20B H 0.057558 0.269004 0.632965 0.064 Uiso 1 1 calc R . . . .
C22 C 0.6207(3) 0.3246(3) 0.6496(3) 0.0372(8) Uani 1 1 d . . . . .
H22A H 0.621319 0.260373 0.644265 0.045 Uiso 1 1 calc R . . . .
H22B H 0.673576 0.347965 0.628781 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6573(3) 0.3577(3) 0.1687(3) 0.0386(8) Uani 1 1 d . . . . .
H27 H 0.680605 0.318247 0.198598 0.046 Uiso 1 1 calc R . . . .
C66 C 0.6474(2) 0.8149(3) 0.3149(2) 0.0325(7) Uani 1 1 d . U . . .
H66 H 0.666349 0.884257 0.351880 0.039 Uiso 1 1 calc R . . . .
C67 C 0.3091(3) 0.7201(3) 0.7487(3) 0.0324(7) Uani 1 1 d . . . . .
H67A H 0.303784 0.785177 0.776518 0.039 Uiso 1 1 calc R . . . .
H67B H 0.252878 0.684406 0.696340 0.039 Uiso 1 1 calc R . . . .
C68 C 0.6464(2) 0.7852(3) 0.8740(2) 0.0312(7) Uani 1 1 d . . . . .
H68 H 0.665562 0.852810 0.883894 0.037 Uiso 1 1 calc R . . . .
C69 C 0.8929(3) 0.7095(3) 0.8780(2) 0.0368(8) Uani 1 1 d . . . . .
H69A H 0.842768 0.666539 0.886669 0.044 Uiso 1 1 calc R . . . .
H69B H 0.912041 0.770719 0.930166 0.044 Uiso 1 1 calc R . . . .
C70 C 0.9941(3) 0.8252(3) 0.6701(2) 0.0370(8) Uani 1 1 d . . . . .
H70 H 0.985265 0.889517 0.698139 0.044 Uiso 1 1 calc R . . . .
C71 C 0.9502(2) 0.7736(3) 0.4031(3) 0.0391(9) Uani 1 1 d . . . . .
H71A H 0.993395 0.837704 0.438621 0.047 Uiso 1 1 calc R . . . .
H71B H 0.984106 0.728403 0.413579 0.047 Uiso 1 1 calc R . . . .
C76 C 0.2216(4) 0.6176(5) 0.2259(4) 0.0684(16) Uani 1 1 d . . . . .
H76A H 0.249961 0.580168 0.182473 0.103 Uiso 1 1 calc GR . . . .
H76B H 0.152143 0.593548 0.203904 0.103 Uiso 1 1 calc GR . . . .
H76C H 0.244008 0.613076 0.282556 0.103 Uiso 1 1 calc GR . . . .
C77 C 0.2059(4) 0.7316(7) 0.1559(3) 0.083(2) Uani 1 1 d . . . . .
H77A H 0.227650 0.797668 0.165656 0.125 Uiso 1 1 calc GR . . . .
H77B H 0.136487 0.713174 0.142466 0.125 Uiso 1 1 calc GR . . . .
H77C H 0.225007 0.691833 0.105892 0.125 Uiso 1 1 calc GR . . . .
C24 C 0.1930(3) 0.2658(3) 0.0775(2) 0.0310(7) Uani 1 1 d . . . . .
C25 C 0.2358(3) 0.2154(3) -0.0698(2) 0.0385(8) Uani 1 1 d . . . . .
H25A H 0.290205 0.200989 -0.092544 0.046 Uiso 1 1 calc R . . . .
H25B H 0.178636 0.163213 -0.109023 0.046 Uiso 1 1 calc R . . . .
C28 C -0.0001(3) 0.2301(3) 0.3575(3) 0.0356(8) Uani 1 1 d . . . . .
C29 C -0.1658(3) 0.1480(4) 0.2559(3) 0.0541(12) Uani 1 1 d . . . . .
H29A H -0.182583 0.207826 0.270505 0.081 Uiso 1 1 calc GR . . . .
H29B H -0.179361 0.121336 0.297864 0.081 Uiso 1 1 calc GR . . . .
H29C H -0.203223 0.103942 0.195380 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.0718(3) 0.1117(3) 0.0102(3) 0.0391(8) Uani 1 1 d . . . . .
H30A H 0.113829 0.079611 0.033254 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.071655 0.099718 -0.051127 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.007066 0.088026 0.011633 0.059 Uiso 1 1 calc GR . . . .
C31 C -0.0426(3) 0.2936(4) -0.0079(3) 0.0502(11) Uani 1 1 d . . . . .
H31 H -0.002968 0.262790 -0.044749 0.060 Uiso 1 1 calc R . . . .
C32 C 0.3759(3) 0.2957(3) 0.6236(2) 0.0317(7) Uani 1 1 d . . . . .
C33 C 0.3071(3) 0.2421(3) 0.7304(3) 0.0420(9) Uani 1 1 d . . . . .
H33A H 0.327084 0.310128 0.769661 0.050 Uiso 1 1 calc R . . . .
H33B H 0.244918 0.214801 0.736069 0.050 Uiso 1 1 calc R . . . .
C34 C -0.0028(4) 0.0877(4) 0.3878(4) 0.0605(14) Uani 1 1 d . . . . .
H34A H 0.046264 0.073164 0.424946 0.091 Uiso 1 1 calc GR . . . .
H34B H -0.005343 0.055437 0.325269 0.091 Uiso 1 1 calc GR . . . .
H34C H -0.064689 0.066266 0.396161 0.091 Uiso 1 1 calc GR . . . .
C35 C -0.0786(4) 0.2520(5) 0.5610(3) 0.0658(16) Uani 1 1 d . . . . .
H35 H -0.117190 0.216396 0.497440 0.079 Uiso 1 1 calc R . . . .
C37 C 0.4382(3) 0.1583(3) 0.5619(3) 0.0403(8) Uani 1 1 d . . . . .
H37A H 0.490603 0.146284 0.536116 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.377416 0.122800 0.516240 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.442395 0.138508 0.610952 0.060 Uiso 1 1 calc GR . . . .
C38 C 0.6370(3) 0.3889(3) 0.7473(3) 0.0405(9) Uani 1 1 d . . . . .
H38 H 0.577877 0.373690 0.764717 0.049 Uiso 1 1 calc R . . . .
C48 C 0.7095(3) 0.3560(4) 0.0992(3) 0.0499(10) Uani 1 1 d . . . . .
H48A H 0.692572 0.291772 0.053220 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.778252 0.377169 0.127601 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.691189 0.398089 0.072108 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.6805(3) 0.4578(4) 0.2388(4) 0.0533(11) Uani 1 1 d . . . . .
H49A H 0.659808 0.498227 0.210600 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.749309 0.481426 0.267137 0.080 Uiso 1 1 calc GR . . . .
H49C H 0.647475 0.458349 0.283695 0.080 Uiso 1 1 calc GR . . . .
C78 C 0.7064(2) 0.7657(3) 0.3587(2) 0.0305(7) Uani 1 1 d . . . . .
C79 C 0.6587(3) 0.7934(3) 0.2208(3) 0.0389(8) Uani 1 1 d D U . . .
H79A H 0.722076 0.830312 0.225757 0.047 Uiso 0.565(11) 1 calc R . P B 1
H79B H 0.654996 0.725766 0.190785 0.047 Uiso 0.565(11) 1 calc R . P B 1
H79C H 0.726048 0.819729 0.226017 0.047 Uiso 0.435(11) 1 calc R . P B 2
H79D H 0.642555 0.724306 0.186947 0.047 Uiso 0.435(11) 1 calc R . P B 2
C80 C 0.5587(2) 0.7328(3) 0.7926(2) 0.0290(7) Uani 1 1 d . . . . .
C81 C 0.4928(3) 0.8694(3) 0.8504(3) 0.0366(8) Uani 1 1 d . . . . .
H81A H 0.456196 0.898090 0.817506 0.055 Uiso 1 1 calc GR . . . .
H81B H 0.559568 0.906360 0.874369 0.055 Uiso 1 1 calc GR . . . .
H81C H 0.467125 0.868245 0.899352 0.055 Uiso 1 1 calc GR . . . .
C82 C 0.3071(3) 0.6754(3) 0.8150(3) 0.0356(8) Uani 1 1 d . . . . .
H82 H 0.367724 0.706467 0.864342 0.043 Uiso 1 1 calc R . . . .
C83 C 0.6327(3) 0.7797(3) 0.9596(2) 0.0355(8) Uani 1 1 d . . . . .
H83A H 0.688779 0.823407 1.009358 0.043 Uiso 1 1 calc R . . . .
H83B H 0.576528 0.802185 0.970687 0.043 Uiso 1 1 calc R . . . .
C84 C 0.9305(3) 0.7550(3) 0.6927(2) 0.0354(8) Uani 1 1 d . . . . .
C85 C 0.9602(3) 0.8831(3) 0.8416(3) 0.0433(9) Uani 1 1 d . . . . .
H85A H 0.912845 0.904191 0.871328 0.065 Uiso 1 1 calc GR . . . .
H85B H 0.979427 0.924227 0.812803 0.065 Uiso 1 1 calc GR . . . .
H85C H 1.015892 0.885818 0.885597 0.065 Uiso 1 1 calc GR . . . .
C86 C 0.9783(3) 0.6694(3) 0.8753(3) 0.0405(9) Uani 1 1 d . . . . .
H86 H 1.030347 0.715233 0.870810 0.049 Uiso 1 1 calc R . . . .
C87 C 1.0988(3) 0.8277(4) 0.6986(3) 0.0498(11) Uani 1 1 d . . . . .
H87A H 1.106533 0.764561 0.669607 0.075 Uiso 1 1 calc GR . . . .
H87B H 1.120219 0.848854 0.763208 0.075 Uiso 1 1 calc GR . . . .
H87C H 1.136843 0.871399 0.681170 0.075 Uiso 1 1 calc GR . . . .
C88 C 0.8326(3) 0.9163(3) 0.4357(3) 0.0449(9) Uani 1 1 d . . . . .
H88A H 0.897079 0.938485 0.476237 0.067 Uiso 1 1 calc GR . . . .
H88B H 0.790838 0.948466 0.466339 0.067 Uiso 1 1 calc GR . . . .
H88C H 0.833812 0.929962 0.383627 0.067 Uiso 1 1 calc GR . . . .
C89 C 0.9285(3) 0.7546(4) 0.3042(3) 0.0452(10) Uani 1 1 d . . . . .
H89 H 0.894361 0.800457 0.294228 0.054 Uiso 1 1 calc R . . . .
C47 C 0.2214(3) 0.3046(3) -0.0771(3) 0.0425(9) Uani 1 1 d . . . . .
C50 C -0.1421(4) 0.2720(5) -0.0706(4) 0.0659(16) Uani 1 1 d . . . . .
H50A H -0.171694 0.203943 -0.097725 0.099 Uiso 1 1 calc GR . . . .
H50B H -0.136349 0.293972 -0.117217 0.099 Uiso 1 1 calc GR . . . .
H50C H -0.181586 0.304299 -0.036707 0.099 Uiso 1 1 calc GR . . . .
C51 C 0.0056(5) 0.3974(5) 0.0374(4) 0.0665(15) Uani 1 1 d . . . . .
H51A H -0.023809 0.427653 0.083406 0.100 Uiso 1 1 calc GR . . . .
H51B H -0.001307 0.424780 -0.006420 0.100 Uiso 1 1 calc GR . . . .
H51C H 0.073242 0.407527 0.064725 0.100 Uiso 1 1 calc GR . . . .
C52 C 0.3790(3) 0.1963(3) 0.7617(3) 0.0437(9) Uani 1 1 d . . . . .
C53 C -0.1304(4) 0.2174(7) 0.6187(5) 0.095(3) Uani 1 1 d . . . . .
H53A H -0.132418 0.151204 0.604185 0.143 Uiso 1 1 calc GR . . . .
H53B H -0.195379 0.223851 0.607053 0.143 Uiso 1 1 calc GR . . . .
H53C H -0.096274 0.255317 0.681643 0.143 Uiso 1 1 calc GR . . . .
C54 C -0.0686(5) 0.3544(6) 0.5855(5) 0.087(2) Uani 1 1 d . . . . .
H54A H -0.030537 0.390400 0.647590 0.130 Uiso 1 1 calc GR . . . .
H54B H -0.131714 0.365639 0.577972 0.130 Uiso 1 1 calc GR . . . .
H54C H -0.036952 0.374370 0.546998 0.130 Uiso 1 1 calc GR . . . .
C55 C 0.7186(3) 0.3715(4) 0.8049(3) 0.0502(11) Uani 1 1 d . . . . .
H55A H 0.702832 0.305238 0.795534 0.075 Uiso 1 1 calc GR . . . .
H55B H 0.728259 0.411485 0.867603 0.075 Uiso 1 1 calc GR . . . .
H55C H 0.776896 0.386725 0.788445 0.075 Uiso 1 1 calc GR . . . .
C56 C 0.6605(4) 0.4914(4) 0.7614(3) 0.0531(11) Uani 1 1 d . . . . .
H56A H 0.714941 0.505298 0.739303 0.080 Uiso 1 1 calc GR . . . .
H56B H 0.676328 0.531721 0.824890 0.080 Uiso 1 1 calc GR . . . .
H56C H 0.605429 0.503458 0.728977 0.080 Uiso 1 1 calc GR . . . .
C92 C 0.5822(9) 0.8174(9) 0.1653(10) 0.036(3) Uani 0.565(11) 1 d D U P B 1
C93 C 0.2978(3) 0.5699(3) 0.7719(3) 0.0446(9) Uani 1 1 d . . . . .
H93A H 0.237070 0.538081 0.725360 0.067 Uiso 1 1 calc GR . . . .
H93B H 0.300121 0.544331 0.817073 0.067 Uiso 1 1 calc GR . . . .
H93C H 0.350222 0.559600 0.745774 0.067 Uiso 1 1 calc GR . . . .
C94 C 0.2236(3) 0.6938(4) 0.8540(3) 0.0470(10) Uani 1 1 d . . . . .
H94A H 0.231275 0.761795 0.881946 0.070 Uiso 1 1 calc GR . . . .
H94B H 0.222834 0.667788 0.898631 0.070 Uiso 1 1 calc GR . . . .
H94C H 0.163564 0.663634 0.806385 0.070 Uiso 1 1 calc GR . . . .
C95 C 0.6192(3) 0.6837(3) 0.9607(3) 0.0363(8) Uani 1 1 d . . . . .
C96 C 0.9570(3) 0.5751(3) 0.7963(3) 0.0483(10) Uani 1 1 d . . . . .
H96A H 0.902577 0.530572 0.796828 0.072 Uiso 1 1 calc GR . . . .
H96B H 1.012703 0.550236 0.800437 0.072 Uiso 1 1 calc GR . . . .
H96C H 0.941977 0.583835 0.740982 0.072 Uiso 1 1 calc GR . . . .
C97 C 1.0128(4) 0.6591(5) 0.9617(3) 0.0598(13) Uani 1 1 d . . . . .
H97A H 1.029736 0.720682 1.011858 0.090 Uiso 1 1 calc GR . . . .
H97B H 1.068732 0.634544 0.960912 0.090 Uiso 1 1 calc GR . . . .
H97C H 0.962140 0.615435 0.967981 0.090 Uiso 1 1 calc GR . . . .
C98 C 1.0220(3) 0.7708(5) 0.2803(3) 0.0655(16) Uani 1 1 d . . . . .
H98A H 1.059777 0.836185 0.316187 0.098 Uiso 1 1 calc GR . . . .
H98B H 1.008331 0.758477 0.217117 0.098 Uiso 1 1 calc GR . . . .
H98C H 1.057837 0.728240 0.292085 0.098 Uiso 1 1 calc GR . . . .
C99 C 0.8660(3) 0.6556(4) 0.2444(3) 0.0599(14) Uani 1 1 d . . . . .
H99A H 0.894905 0.609701 0.258220 0.090 Uiso 1 1 calc GR . . . .
H99B H 0.859781 0.644275 0.182100 0.090 Uiso 1 1 calc GR . . . .
H99C H 0.802922 0.648934 0.254147 0.090 Uiso 1 1 calc GR . . . .
C61 C 0.2914(4) 0.3895(4) -0.0320(3) 0.0504(11) Uani 1 1 d . . . . .
H61 H 0.351163 0.391998 0.002844 0.060 Uiso 1 1 calc R . . . .
C62 C 0.1367(3) 0.3016(4) -0.1301(3) 0.0531(11) Uani 1 1 d . . . . .
H62 H 0.089156 0.243302 -0.162144 0.064 Uiso 1 1 calc R . . . .
C63 C 0.3605(5) 0.0985(4) 0.7271(4) 0.0618(14) Uani 1 1 d . . . . .
H63 H 0.301432 0.060436 0.684582 0.074 Uiso 1 1 calc R . . . .
C64 C 0.4659(3) 0.2487(4) 0.8232(3) 0.0507(11) Uani 1 1 d . . . . .
H64 H 0.481022 0.315471 0.846638 0.061 Uiso 1 1 calc R . . . .
C100 C 0.5011(7) 0.7465(8) 0.1075(6) 0.035(2) Uani 0.565(11) 1 d D U P B 1
H100 H 0.495609 0.683566 0.101081 0.042 Uiso 0.565(11) 1 calc R . P B 1
C101 C 0.5868(8) 0.9088(6) 0.1721(5) 0.046(2) Uani 0.565(11) 1 d D U P B 1
H101 H 0.640980 0.958483 0.212128 0.055 Uiso 0.565(11) 1 calc R U P B 1
C102 C 0.6917(3) 0.6622(3) 1.0093(3) 0.0431(9) Uani 1 1 d . . . . .
H102 H 0.752115 0.706865 1.038649 0.052 Uiso 1 1 calc R . . . .
C103 C 0.5327(3) 0.6144(3) 0.9148(3) 0.0464(10) Uani 1 1 d . . . . .
H103 H 0.483135 0.627174 0.879645 0.056 Uiso 1 1 calc R . . . .
C72 C 0.2741(5) 0.4708(4) -0.0377(4) 0.0650(14) Uani 1 1 d . . . . .
H72 H 0.321261 0.529394 -0.005643 0.078 Uiso 1 1 calc R . . . .
C73 C 0.1195(4) 0.3820(5) -0.1376(5) 0.0666(15) Uani 1 1 d . . . . .
H73 H 0.061056 0.378917 -0.175018 0.080 Uiso 1 1 calc R . . . .
C74 C 0.4275(6) 0.0562(5) 0.7540(4) 0.0778(19) Uani 1 1 d . . . . .
H74 H 0.413507 -0.010537 0.729673 0.093 Uiso 1 1 calc R . . . .
C75 C 0.5313(4) 0.2061(5) 0.8514(4) 0.0671(15) Uani 1 1 d . . . . .
H75 H 0.589146 0.243629 0.896171 0.080 Uiso 1 1 calc R . . . .
C104 C 0.4281(5) 0.7674(8) 0.0591(5) 0.044(2) Uani 0.565(11) 1 d D U P B 1
H104 H 0.372876 0.718207 0.020346 0.052 Uiso 0.565(11) 1 calc R . P B 1
C105 C 0.5152(11) 0.9292(9) 0.1227(7) 0.058(3) Uani 0.565(11) 1 d D U P B 1
H105 H 0.521061 0.991598 0.127295 0.069 Uiso 0.565(11) 1 calc R . P B 1
C106 C 0.6764(4) 0.5753(4) 1.0153(3) 0.0530(11) Uani 1 1 d . . . . .
H106 H 0.725772 0.561806 1.049929 0.064 Uiso 1 1 calc R . . . .
C107 C 0.5177(3) 0.5282(3) 0.9193(4) 0.0521(11) Uani 1 1 d . . . . .
H107 H 0.458609 0.481926 0.887195 0.063 Uiso 1 1 calc R . . . .
C90 C 0.1876(5) 0.4658(5) -0.0904(5) 0.0689(16) Uani 1 1 d . . . . .
H90 H 0.175491 0.521531 -0.093863 0.083 Uiso 1 1 calc R . . . .
C91 C 0.5129(5) 0.1088(5) 0.8147(4) 0.0727(17) Uani 1 1 d . . . . .
H91 H 0.559066 0.079420 0.831537 0.087 Uiso 1 1 calc R . . . .
C108 C 0.4337(8) 0.8571(9) 0.0658(6) 0.051(3) Uani 0.565(11) 1 d D U P B 1
H108 H 0.382994 0.870155 0.032359 0.061 Uiso 0.565(11) 1 calc R . P B 1
C109 C 0.5897(4) 0.5092(4) 0.9712(4) 0.0564(12) Uani 1 1 d . . . . .
H109 H 0.579020 0.450661 0.976160 0.068 Uiso 1 1 calc R . . . .
S1B S 0.64871(11) 0.07777(10) 0.43619(10) 0.0662(4) Uani 1 1 d D U . . .
N1B N 0.4597(3) 0.0202(3) 0.3305(3) 0.0563(10) Uani 1 1 d D U . . .
C1B C 0.5381(4) 0.0424(3) 0.3736(3) 0.0481(10) Uani 1 1 d D U . . .
S1C S 0.91046(14) 0.90158(12) 0.13933(12) 0.0867(5) Uani 1 1 d D U . . .
N1C N 0.8497(3) 0.9760(4) 0.0154(4) 0.0659(12) Uani 1 1 d D U . . .
C1C C 0.8769(4) 0.9459(4) 0.0667(4) 0.0611(13) Uani 1 1 d D U . . .
S1D S 0.16749(10) -0.01207(9) 0.50570(10) 0.0607(3) Uani 1 1 d D U . . .
N1D N 0.0631(4) 0.0238(4) 0.6290(4) 0.0735(14) Uani 1 1 d D U . . .
C1D C 0.1070(3) 0.0091(3) 0.5769(3) 0.0506(10) Uani 1 1 d D U . . .
O2F O 0.0354(9) 0.5553(9) 0.5358(8) 0.089(4) Uani 0.435(11) 1 d D U P B 2
H2F H 0.051334 0.588817 0.590670 0.133 Uiso 0.435(11) 1 calc GR . P B 2
C2F C -0.0459(15) 0.5763(19) 0.4923(11) 0.087(6) Uani 0.435(11) 1 d D U P B 2
H2FA H -0.089425 0.517986 0.444940 0.130 Uiso 0.435(11) 1 calc DGR . P B 2
H2FB H -0.024628 0.620040 0.466655 0.130 Uiso 0.435(11) 1 calc DGR . P B 2
H2FC H -0.078731 0.605073 0.535649 0.130 Uiso 0.435(11) 1 calc DGR . P B 2
O01H O 0.0837(3) 0.4405(3) 0.3152(3) 0.0645(9) Uani 1 1 d . . . . .
H01H H 0.065998 0.411598 0.344887 0.097 Uiso 1 1 calc GR . . . .
C04C C 0.0157(5) 0.4862(5) 0.2943(4) 0.0680(14) Uani 1 1 d D . . . .
H04A H -0.044576 0.439222 0.256613 0.102 Uiso 1 1 calc GR . . . .
H04B H 0.038095 0.522788 0.262575 0.102 Uiso 1 1 calc GR . . . .
H04C H 0.006129 0.528429 0.349210 0.102 Uiso 1 1 calc DGR . . . .
O3E O 1.0121(3) 0.0633(3) 0.7841(3) 0.0695(11) Uani 1 1 d . . . . .
H3E H 1.030862 0.054523 0.738636 0.104 Uiso 1 1 calc GR . . . .
C3E C 0.9157(5) 0.0673(5) 0.7650(5) 0.0820(19) Uani 1 1 d . . . . .
H3EA H 0.875684 0.007444 0.717123 0.123 Uiso 1 1 calc GR . . . .
H3EB H 0.911050 0.118603 0.746336 0.123 Uiso 1 1 calc GR . . . .
H3EC H 0.894175 0.078423 0.818295 0.123 Uiso 1 1 calc GR . . . .
O4F O 0.6994(9) 0.0412(12) 0.9495(9) 0.054(3) Uani 0.395(12) 1 d D U P A 2
H4F H 0.748105 0.024114 0.964095 0.080 Uiso 0.395(12) 1 calc DGR . P A 2
C4F C 0.6653(14) 0.0776(14) 1.0244(12) 0.056(4) Uani 0.395(12) 1 d D U P A 2
H4FA H 0.603935 0.089595 1.005817 0.084 Uiso 0.395(12) 1 calc GR . P A 2
H4FB H 0.711037 0.136567 1.068438 0.084 Uiso 0.395(12) 1 calc GR . P A 2
H4FC H 0.657312 0.031849 1.050813 0.084 Uiso 0.395(12) 1 calc GR . P A 2
O1E O 0.2359(3) 1.0002(3) 0.0868(3) 0.0718(11) Uani 1 1 d . . . . .
H1EA H 0.260003 1.017622 0.141597 0.108 Uiso 1 1 calc GR . . . .
C1E C 0.1731(6) 0.9124(5) 0.0526(5) 0.0820(19) Uani 1 1 d . . . . .
H1EB H 0.151799 0.888216 -0.012355 0.123 Uiso 1 1 calc GR . . . .
H1EC H 0.118031 0.916685 0.075978 0.123 Uiso 1 1 calc GR . . . .
H1ED H 0.204521 0.869609 0.069708 0.123 Uiso 1 1 calc GR . . . .
O5E O 0.3693(3) 0.0503(4) 1.0096(3) 0.0765(11) Uani 1 1 d . . . . .
H5E H 0.337631 0.036086 1.041209 0.115 Uiso 1 1 calc GR . . . .
C5E C 0.3174(6) 0.0027(5) 0.9211(4) 0.0764(18) Uani 1 1 d . . . . .
H5EA H 0.350489 0.025392 0.884880 0.115 Uiso 1 1 calc GR . . . .
H5EB H 0.254262 0.013774 0.913251 0.115 Uiso 1 1 calc GR . . . .
H5EC H 0.310844 -0.064929 0.902455 0.115 Uiso 1 1 calc GR . . . .
O20A O 0.6833(9) 0.9980(9) 0.7264(9) 0.084(4) Uani 0.395(12) 1 d D U P A 2
H20C H 0.718(8) 1.022(2) 0.780(2) 0.125 Uiso 0.395(12) 1 d DR . P A 2
C46A C 0.688(2) 1.0704(17) 0.691(2) 0.072(3) Uani 0.395(12) 1 d D U P A 2
H46D H 0.667182 1.040278 0.626411 0.108 Uiso 0.395(12) 1 calc GR . P A 2
H46E H 0.753829 1.109586 0.711700 0.108 Uiso 0.395(12) 1 calc GR . P A 2
H46F H 0.646762 1.109733 0.713019 0.108 Uiso 0.395(12) 1 calc GR . P A 2
C92A C 0.5976(13) 0.8328(13) 0.1707(14) 0.044(4) Uani 0.435(11) 1 d D U P B 2
C93A C 0.6388(13) 0.9213(9) 0.1781(8) 0.053(3) Uani 0.435(11) 1 d D U P B 2
H93D H 0.703217 0.952089 0.211917 0.063 Uiso 0.435(11) 1 calc R . P B 2
C94A C 0.5868(12) 0.9655(10) 0.1364(8) 0.062(3) Uani 0.435(11) 1 d D U P B 2
H94D H 0.615248 1.025090 0.138311 0.075 Uiso 0.435(11) 1 calc R . P B 2
C95A C 0.4922(14) 0.9200(13) 0.0919(12) 0.067(4) Uani 0.435(11) 1 d D U P B 2
H95A H 0.454421 0.951544 0.066845 0.080 Uiso 0.435(11) 1 calc R . P B 2
C96A C 0.4502(12) 0.8312(14) 0.0823(12) 0.060(4) Uani 0.435(11) 1 d D U P B 2
H96D H 0.385273 0.800862 0.049825 0.072 Uiso 0.435(11) 1 calc R . P B 2
C97A C 0.5053(12) 0.7872(15) 0.1215(12) 0.057(4) Uani 0.435(11) 1 d D U P B 2
H97D H 0.478730 0.724782 0.114022 0.069 Uiso 0.435(11) 1 calc R . P B 2
O11A O 0.6240(12) 0.6482(11) 0.4949(10) 0.0431(8) Uani 0.167(5) 1 d D U P A 2
C14A C 0.648(5) 0.594(6) 0.546(5) 0.066(2) Uani 0.167(5) 1 d D U P A 2
H14D H 0.628225 0.616929 0.600832 0.099 Uiso 0.167(5) 1 calc DGR . P A 2
H14E H 0.716775 0.602345 0.562022 0.099 Uiso 0.167(5) 1 calc DGR . P A 2
H14F H 0.614893 0.527514 0.511069 0.099 Uiso 0.167(5) 1 calc GR . P A 2
O2A O 0.4503(14) 0.5140(17) 0.5809(12) 0.061(5) Uani 0.167(5) 1 d D U P A 2
H2A H 0.469(3) 0.535(3) 0.6378(13) 0.092 Uiso 0.167(5) 1 d DR . P A 2
C1A C 0.3518(15) 0.500(2) 0.5542(18) 0.0437(11) Uani 0.167(5) 1 d D U P A 2
H1AA H 0.338156 0.555498 0.546624 0.066 Uiso 0.167(5) 1 calc GR . P A 2
H1AB H 0.324356 0.490491 0.599578 0.066 Uiso 0.167(5) 1 calc GR . P A 2
H1AC H 0.323872 0.444518 0.497751 0.066 Uiso 0.167(5) 1 calc GR . P A 2
H11 H 0.564(4) 0.627(4) 0.608(2) 0.066 Uiso 0.833(5) 1 d DR . P A 1
H11A H 0.644(5) 0.634(5) 0.449(3) 0.066 Uiso 0.167(5) 1 d DR . P A 2
C4E C 0.6951(13) 0.0855(12) 0.9916(15) 0.101(6) Uani 0.605(12) 1 d D U P A 1
H4EA H 0.631009 0.090584 0.970265 0.152 Uiso 0.605(12) 1 calc GR . P A 1
H4EB H 0.738874 0.148666 1.025204 0.152 Uiso 0.605(12) 1 calc GR . P A 1
H4EC H 0.694305 0.051661 1.030061 0.152 Uiso 0.605(12) 1 calc GR . P A 1
O4E O 0.7259(11) 0.0356(9) 0.9178(11) 0.104(4) Uani 0.605(12) 1 d D U P A 1
H4E H 0.776323 0.022758 0.935955 0.156 Uiso 0.605(12) 1 calc DGR . P A 1
O2E O -0.1451(15) 0.5581(14) 0.4560(12) 0.169(6) Uani 0.565(11) 1 d D U P B 1
H2E H -0.140389 0.574149 0.414295 0.253 Uiso 0.565(11) 1 calc DGR . P B 1
C2E C -0.0574(14) 0.5422(14) 0.4920(13) 0.099(6) Uani 0.565(11) 1 d D U P B 1
H2EA H -0.044266 0.490851 0.445930 0.149 Uiso 0.565(11) 1 calc GR . P B 1
H2EB H -0.062191 0.525233 0.541801 0.149 Uiso 0.565(11) 1 calc GR . P B 1
H2EC H -0.005584 0.599677 0.513077 0.149 Uiso 0.565(11) 1 calc GR . P 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'
S S 0.3331 0.5567 '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
0 0 1 0.0270
0 0 -1 0.0315
-1 -10 4 0.0743
-9 5 -1 0.0855
2 9 -4 0.0677
9 2 -2 0.0687
9 -4 0 0.0700
-2 -9 7 0.0729
-1 -9 9 0.0662
1 -9 8 0.0721
-2 9 1 0.0689
-7 -3 -2 0.0680
-7 -5 2 0.0692
-8 -4 5 0.0687
-9 4 2 0.0769
-8 5 5 0.0675
-8 0 8 0.0585
0 8 3 0.0562
2 -8 9 0.0655
5 4 4 0.0585
5 -8 7 0.0711
-1 7 -10 0.0701
1 -8 -4 0.0676
-4 10 -3 0.0841
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
O1 K1 O5 116.64(9) . . ?
O1 K1 O7 152.27(10) . . ?
O3 K1 O1 75.92(9) . . ?
O3 K1 O5 166.09(9) . . ?
O3 K1 O7 78.80(10) . . ?
O4 K1 O1 76.70(9) . . ?
O4 K1 O3 83.97(8) . . ?
O4 K1 O5 92.94(8) . . ?
O4 K1 O7 89.57(10) . . ?
O6 K1 O1 118.14(9) . . ?
O6 K1 O3 95.07(9) . . ?
O6 K1 O4 164.52(10) . . ?
O6 K1 O5 84.28(9) . . ?
O6 K1 O7 75.12(10) . . ?
O7 K1 O5 87.63(10) . . ?
O8 K2 O1 88.31(10) . . ?
O8 K2 O10 90.25(9) . . ?
O8 K2 O11 87.12(10) . . ?
O8 K2 O2 95.91(15) . . ?
O8 K2 O11A 92.6(3) . . ?
O8 K2 O2A 95.9(5) . . ?
O1 K2 O10 93.97(9) . . ?
O1 K2 O11 161.79(10) . . ?
O1 K2 O2 70.28(15) . . ?
O1 K2 O11A 166.6(3) . . ?
O1 K2 O2A 105.8(4) . . ?
O9 K2 O8 169.82(9) . . ?
O9 K2 O1 95.58(10) . . ?
O9 K2 O10 80.12(9) . . ?
O9 K2 O11 91.95(10) . . ?
O9 K2 O2 94.26(15) . . ?
O9 K2 O11A 81.4(3) . . ?
O9 K2 O2A 92.1(5) . . ?
O10 K2 O11A 72.7(3) . . ?
O10 K2 O2A 159.5(4) . . ?
O11 K2 O10 103.67(10) . . ?
O11 K2 O2 92.67(16) . . ?
O2 K2 O10 162.83(17) . . ?
O2A K2 O11A 87.4(6) . . ?
O11 K3 O17 76.64(9) . . ?
O11 K3 O19 98.65(10) . . ?
O16 K3 O11 99.36(10) . . ?
O16 K3 O17 89.67(8) . . ?
O16 K3 O18 171.85(9) . . ?
O16 K3 O19 93.15(8) . . ?
O18 K3 O11 75.22(10) . . ?
O18 K3 O17 94.90(8) . . ?
O18 K3 O19 81.81(8) . . ?
O19 K3 O17 174.86(9) . . ?
O20 K3 O11 161.60(18) . . ?
O20 K3 O16 64.27(15) . . ?
O20 K3 O17 94.14(19) . . ?
O20 K3 O18 121.95(16) . . ?
O20 K3 O19 90.95(19) . . ?
O20A K3 O16 106.4(3) . . ?
O20A K3 O17 81.5(3) . . ?
O20A K3 O18 81.0(3) . . ?
O20A K3 O19 101.7(3) . . ?
O20A K3 O11A 175.5(5) . . ?
O11A K3 O16 78.0(4) . . ?
O11A K3 O17 99.8(4) . . ?
O11A K3 O18 94.6(4) . . ?
O11A K3 O19 76.6(4) . . ?
C11 O8 K2 159.3(2) . . ?
K2 O1 K1 98.98(11) . . ?
C12 O9 K2 163.3(3) . . ?
C13 O10 K2 134.2(2) . . ?
K2 O11 K3 121.73(14) . . ?
C14 O11 K2 104.0(7) . . ?
C14 O11 K3 105.5(6) . . ?
C1 O2 K2 107.2(3) . . ?
C2 O3 K1 144.5(3) . . ?
C3 O4 K1 145.4(3) . . ?
C4 O5 K1 149.4(3) . . ?
C5 O6 K1 146.2(3) . . ?
C6 O7 K1 106.4(3) . . ?
C42 O16 K3 149.7(3) . . ?
C43 O17 K3 148.3(2) . . ?
C44 O18 K3 156.5(3) . . ?
C45 O19 K3 154.3(2) . . ?
C43 O21 C23 116.5(3) . . ?
C5 O15 C21 115.0(3) . . ?
C2 O12 C15 114.8(3) . . ?
C3 O13 C17 115.0(3) . . ?
C4 O14 C19 116.6(3) . . ?
C42 O25 C66 116.1(3) . . ?
C44 O26 C68 115.8(3) . . ?
C45 O27 C70 114.9(3) . . ?
C11 N5 C39 118.4(3) . . ?
C11 N5 C40 123.4(3) . . ?
C39 N5 C40 118.1(3) . . ?
C12 N1 C7 118.8(3) . . ?
C12 N1 C26 123.7(3) . . ?
C26 N1 C7 117.3(3) . . ?
C8 N2 C30 116.8(3) . . ?
C24 N2 C8 119.5(3) . . ?
C24 N2 C30 123.4(3) . . ?
C28 N3 C9 119.4(4) . . ?
C28 N3 C34 124.4(4) . . ?
C34 N3 C9 116.1(4) . . ?
C10 N4 C37 117.5(3) . . ?
C32 N4 C10 118.8(3) . . ?
C32 N4 C37 123.4(3) . . ?
C58 N6 C81 116.6(3) . . ?
C80 N6 C58 118.7(3) . . ?
C80 N6 C81 124.2(3) . . ?
C84 N7 C59 118.3(3) . . ?
C84 N7 C85 124.3(3) . . ?
C85 N7 C59 116.8(3) . . ?
C60 N8 C88 117.9(3) . . ?
C78 N8 C60 119.1(3) . . ?
C78 N8 C88 123.0(3) . . ?
O8 C11 N5 123.5(3) . . ?
O8 C11 C23 120.1(3) . . ?
N5 C11 C23 116.0(3) . . ?
O9 C12 N1 123.7(4) . . ?
O9 C12 C21 121.0(3) . . ?
N1 C12 C21 115.1(3) . . ?
O21 C23 C11 109.3(3) . . ?
O21 C23 C41 106.0(3) . . ?
C11 C23 C41 108.1(3) . . ?
O15 C21 C12 110.8(3) . . ?
O15 C21 C36 105.4(3) . . ?
C36 C21 C12 109.7(4) . . ?
C46 O20 K3 128.1(8) . . ?
N5 C39 C42 109.5(3) . . ?
N5 C39 C57 112.6(3) . . ?
C42 C39 C57 113.3(3) . . ?
O3 C2 O12 124.1(3) . . ?
O3 C2 C7 124.0(3) . . ?
O12 C2 C7 111.9(3) . . ?
O4 C3 O13 123.1(3) . . ?
O4 C3 C8 124.8(3) . . ?
O13 C3 C8 112.1(3) . . ?
O5 C4 O14 124.2(4) . . ?
O5 C4 C9 125.2(3) . . ?
O14 C4 C9 110.5(3) . . ?
O6 C5 O15 124.6(3) . . ?
O6 C5 C10 124.5(3) . . ?
O15 C5 C10 110.9(3) . . ?
N1 C7 C2 109.0(3) . . ?
N1 C7 C16 112.0(3) . . ?
C2 C7 C16 115.0(3) . . ?
O16 C42 O25 123.4(3) . . ?
O16 C42 C39 126.0(3) . . ?
O25 C42 C39 110.6(3) . . ?
O17 C43 O21 123.9(3) . . ?
O17 C43 C58 125.1(3) . . ?
O21 C43 C58 111.0(3) . . ?
O18 C44 O26 124.9(3) . . ?
O18 C44 C59 124.7(3) . . ?
O26 C44 C59 110.4(3) . . ?
O19 C45 O27 124.0(3) . . ?
O19 C45 C60 123.8(3) . . ?
O27 C45 C60 112.2(3) . . ?
C39 C57 C65 113.4(3) . . ?
N2 C8 C3 108.1(3) . . ?
N2 C8 C18 112.8(3) . . ?
C18 C8 C3 114.5(3) . . ?
N3 C9 C4 108.4(3) . . ?
N3 C9 C20 112.0(3) . . ?
C4 C9 C20 113.4(4) . . ?
N4 C10 C5 109.1(3) . . ?
N4 C10 C22 112.3(3) . . ?
C5 C10 C22 113.4(3) . . ?
C7 C16 C27 113.2(3) . . ?
N6 C58 C43 109.4(3) . . ?
N6 C58 C67 112.4(3) . . ?
C43 C58 C67 111.5(3) . . ?
N7 C59 C44 106.8(3) . . ?
N7 C59 C69 113.8(3) . . ?
C69 C59 C44 113.5(3) . . ?
N8 C60 C45 108.7(3) . . ?
N8 C60 C71 112.5(3) . . ?
C45 C60 C71 113.9(3) . . ?
C76 C65 C57 113.2(4) . . ?
C76 C65 C77 111.3(5) . . ?
C77 C65 C57 108.3(4) . . ?
O12 C15 C24 108.9(3) . . ?
O12 C15 C25 106.8(3) . . ?
C24 C15 C25 113.9(3) . . ?
O13 C17 C28 109.1(3) . . ?
O13 C17 C29 105.5(3) . . ?
C29 C17 C28 110.6(3) . . ?
C31 C18 C8 113.6(4) . . ?
O14 C19 C32 109.4(3) . . ?
O14 C19 C33 104.3(3) . . ?
C32 C19 C33 112.8(3) . . ?
C35 C20 C9 114.6(4) . . ?
C38 C22 C10 112.4(3) . . ?
C48 C27 C16 110.0(3) . . ?
C49 C27 C16 112.6(3) . . ?
C49 C27 C48 109.8(4) . . ?
O25 C66 C78 109.5(3) . . ?
O25 C66 C79 104.9(3) . . ?
C78 C66 C79 109.4(3) . . ?
C82 C67 C58 114.4(3) . . ?
O26 C68 C80 109.1(3) . . ?
O26 C68 C83 105.8(3) . . ?
C83 C68 C80 114.7(3) . . ?
C59 C69 C86 115.1(3) . . ?
O27 C70 C84 107.9(3) . . ?
O27 C70 C87 105.9(3) . . ?
C87 C70 C84 111.7(4) . . ?
C89 C71 C60 113.9(3) . . ?
O22 C24 N2 123.4(3) . . ?
O22 C24 C15 119.5(3) . . ?
N2 C24 C15 117.1(3) . . ?
C47 C25 C15 115.9(3) . . ?
O23 C28 N3 122.3(4) . . ?
O23 C28 C17 120.7(4) . . ?
N3 C28 C17 116.9(4) . . ?
C18 C31 C50 108.9(4) . . ?
C51 C31 C18 112.9(4) . . ?
C51 C31 C50 111.9(5) . . ?
O24 C32 N4 123.5(3) . . ?
O24 C32 C19 119.1(3) . . ?
N4 C32 C19 117.3(3) . . ?
C52 C33 C19 113.8(3) . . ?
C20 C35 C53 109.0(6) . . ?
C54 C35 C20 111.6(5) . . ?
C54 C35 C53 110.9(6) . . ?
C55 C38 C22 109.2(3) . . ?
C56 C38 C22 110.5(4) . . ?
C56 C38 C55 110.0(4) . . ?
O28 C78 N8 122.9(3) . . ?
O28 C78 C66 119.8(3) . . ?
N8 C78 C66 117.1(3) . . ?
C92 C79 C66 111.4(7) . . ?
C92A C79 C66 112.9(9) . . ?
O29 C80 N6 122.9(3) . . ?
O29 C80 C68 120.6(3) . . ?
N6 C80 C68 116.5(3) . . ?
C67 C82 C93 111.8(3) . . ?
C67 C82 C94 108.4(3) . . ?
C93 C82 C94 110.8(3) . . ?
C95 C83 C68 115.7(3) . . ?
O30 C84 N7 122.8(4) . . ?
O30 C84 C70 120.2(3) . . ?
N7 C84 C70 117.0(3) . . ?
C69 C86 C96 113.0(3) . . ?
C69 C86 C97 109.1(4) . . ?
C97 C86 C96 110.0(4) . . ?
C98 C89 C71 109.3(3) . . ?
C99 C89 C71 112.3(4) . . ?
C99 C89 C98 110.1(4) . . ?
C61 C47 C25 121.7(4) . . ?
C62 C47 C25 119.1(4) . . ?
C62 C47 C61 119.2(5) . . ?
C63 C52 C33 120.6(4) . . ?
C64 C52 C33 121.8(4) . . ?
C64 C52 C63 117.6(5) . . ?
C100 C92 C79 119.2(9) . . ?
C100 C92 C101 117.6(10) . . ?
C101 C92 C79 123.2(10) . . ?
C102 C95 C83 120.9(4) . . ?
C102 C95 C103 118.1(4) . . ?
C103 C95 C83 121.0(4) . . ?
C47 C61 C72 120.0(5) . . ?
C47 C62 C73 121.2(5) . . ?
C74 C63 C52 120.7(6) . . ?
C52 C64 C75 121.4(5) . . ?
C104 C100 C92 120.4(10) . . ?
C105 C101 C92 122.1(10) . . ?
C95 C102 C106 120.5(4) . . ?
C107 C103 C95 121.6(4) . . ?
C90 C72 C61 119.4(6) . . ?
C90 C73 C62 119.1(6) . . ?
C91 C74 C63 121.0(6) . . ?
C64 C75 C91 120.3(6) . . ?
C108 C104 C100 121.5(9) . . ?
C101 C105 C108 119.4(11) . . ?
C109 C106 C102 120.1(4) . . ?
C103 C107 C109 119.6(4) . . ?
C73 C90 C72 121.0(6) . . ?
C74 C91 C75 118.9(6) . . ?
C104 C108 C105 119.0(10) . . ?
C106 C109 C107 120.1(5) . . ?
N1B C1B S1B 177.9(5) . . ?
N1C C1C S1C 177.4(5) . . ?
N1D C1D S1D 179.4(6) . . ?
C46A O20A K3 114.8(14) . . ?
C93A C92A C79 115.9(13) . . ?
C97A C92A C79 123.6(14) . . ?
C97A C92A C93A 120.5(15) . . ?
C92A C93A C94A 120.4(15) . . ?
C95A C94A C93A 117.6(15) . . ?
C96A C95A C94A 123.0(17) . . ?
C95A C96A C97A 117.9(17) . . ?
C92A C97A C96A 120.5(17) . . ?
K3 O11A K2 119.3(6) . . ?
C14A O11A K2 89(4) . . ?
C14A O11A K3 109(4) . . ?
C1A O2A K2 82.3(14) . . ?
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
K1 O1 2.820(4) . ?
K1 O3 2.809(3) . ?
K1 O4 2.783(3) . ?
K1 O5 2.837(3) . ?
K1 O6 2.746(3) . ?
K1 O7 2.824(4) . ?
K2 O8 2.649(3) . ?
K2 O1 2.722(3) . ?
K2 O9 2.648(3) . ?
K2 O10 2.751(3) . ?
K2 O11 2.727(3) . ?
K2 O2 2.748(5) . ?
K2 O11A 2.851(16) . ?
K2 O2A 2.77(2) . ?
K3 O11 2.793(4) . ?
K3 O16 2.754(3) . ?
K3 O17 2.916(3) . ?
K3 O18 2.778(3) . ?
K3 O19 2.833(3) . ?
K3 O20 2.754(6) . ?
K3 O20A 2.552(13) . ?
K3 O11A 2.737(15) . ?
O8 C11 1.212(5) . ?
O9 C12 1.217(5) . ?
O10 C13 1.418(5) . ?
O11 C14 1.459(8) . ?
O2 C1 1.447(7) . ?
O3 C2 1.205(5) . ?
O4 C3 1.203(5) . ?
O5 C4 1.208(5) . ?
O6 C5 1.196(5) . ?
O7 C6 1.422(7) . ?
O16 C42 1.206(4) . ?
O17 C43 1.213(4) . ?
O18 C44 1.196(5) . ?
O19 C45 1.202(5) . ?
O21 C23 1.442(4) . ?
O21 C43 1.333(4) . ?
O15 C21 1.441(5) . ?
O15 C5 1.344(5) . ?
O12 C2 1.331(4) . ?
O12 C15 1.452(4) . ?
O13 C3 1.344(5) . ?
O13 C17 1.451(5) . ?
O14 C4 1.329(5) . ?
O14 C19 1.451(5) . ?
O25 C42 1.344(4) . ?
O25 C66 1.434(4) . ?
O26 C44 1.331(4) . ?
O26 C68 1.437(4) . ?
O27 C45 1.334(4) . ?
O27 C70 1.455(4) . ?
O22 C24 1.235(5) . ?
O23 C28 1.227(5) . ?
O24 C32 1.233(5) . ?
O28 C78 1.230(5) . ?
O29 C80 1.232(5) . ?
O30 C84 1.217(5) . ?
N5 C11 1.349(5) . ?
N5 C39 1.456(4) . ?
N5 C40 1.473(5) . ?
N1 C12 1.351(5) . ?
N1 C7 1.463(5) . ?
N1 C26 1.459(5) . ?
N2 C8 1.463(5) . ?
N2 C24 1.345(5) . ?
N2 C30 1.468(5) . ?
N3 C9 1.473(5) . ?
N3 C28 1.333(5) . ?
N3 C34 1.472(6) . ?
N4 C10 1.449(5) . ?
N4 C32 1.348(5) . ?
N4 C37 1.462(5) . ?
N6 C58 1.462(4) . ?
N6 C80 1.348(4) . ?
N6 C81 1.466(5) . ?
N7 C59 1.476(5) . ?
N7 C84 1.350(5) . ?
N7 C85 1.457(5) . ?
N8 C60 1.452(5) . ?
N8 C78 1.349(4) . ?
N8 C88 1.466(5) . ?
C11 C23 1.518(5) . ?
C12 C21 1.518(5) . ?
C23 C41 1.525(5) . ?
C21 C36 1.517(7) . ?
O20 C46 1.441(15) . ?
C39 C42 1.520(5) . ?
C39 C57 1.528(5) . ?
C2 C7 1.517(5) . ?
C3 C8 1.531(5) . ?
C4 C9 1.520(6) . ?
C5 C10 1.527(5) . ?
C7 C16 1.538(5) . ?
C43 C58 1.523(5) . ?
C44 C59 1.533(5) . ?
C45 C60 1.534(5) . ?
C57 C65 1.533(6) . ?
C8 C18 1.527(5) . ?
C9 C20 1.547(6) . ?
C10 C22 1.552(5) . ?
C16 C27 1.543(5) . ?
C58 C67 1.537(5) . ?
C59 C69 1.518(5) . ?
C60 C71 1.543(5) . ?
C65 C76 1.515(9) . ?
C65 C77 1.522(7) . ?
C15 C24 1.520(5) . ?
C15 C25 1.536(5) . ?
C17 C28 1.536(5) . ?
C17 C29 1.516(6) . ?
C18 C31 1.526(6) . ?
C19 C32 1.530(5) . ?
C19 C33 1.540(5) . ?
C20 C35 1.521(7) . ?
C22 C38 1.532(5) . ?
C27 C48 1.524(6) . ?
C27 C49 1.521(7) . ?
C66 C78 1.524(5) . ?
C66 C79 1.547(5) . ?
C67 C82 1.526(5) . ?
C68 C80 1.536(5) . ?
C68 C83 1.526(5) . ?
C69 C86 1.519(5) . ?
C70 C84 1.536(6) . ?
C70 C87 1.528(5) . ?
C71 C89 1.536(5) . ?
C25 C47 1.509(7) . ?
C31 C50 1.540(7) . ?
C31 C51 1.504(9) . ?
C33 C52 1.509(7) . ?
C35 C53 1.541(9) . ?
C35 C54 1.492(11) . ?
C38 C55 1.528(6) . ?
C38 C56 1.517(7) . ?
C79 C92 1.519(12) . ?
C79 C92A 1.486(15) . ?
C82 C93 1.529(6) . ?
C82 C94 1.542(5) . ?
C83 C95 1.505(6) . ?
C86 C96 1.526(6) . ?
C86 C97 1.521(7) . ?
C89 C98 1.531(5) . ?
C89 C99 1.521(7) . ?
C47 C61 1.389(7) . ?
C47 C62 1.376(7) . ?
C52 C63 1.394(8) . ?
C52 C64 1.381(7) . ?
C92 C100 1.390(12) . ?
C92 C101 1.398(13) . ?
C95 C102 1.390(6) . ?
C95 C103 1.399(6) . ?
C61 C72 1.389(9) . ?
C62 C73 1.386(8) . ?
C63 C74 1.387(9) . ?
C64 C75 1.381(8) . ?
C100 C104 1.388(11) . ?
C101 C105 1.378(13) . ?
C102 C106 1.398(7) . ?
C103 C107 1.376(7) . ?
C72 C90 1.384(10) . ?
C73 C90 1.367(10) . ?
C74 C91 1.362(11) . ?
C75 C91 1.387(10) . ?
C104 C108 1.369(14) . ?
C105 C108 1.398(14) . ?
C106 C109 1.377(8) . ?
C107 C109 1.391(8) . ?
S1B C1B 1.643(6) . ?
N1B C1B 1.163(7) . ?
S1C C1C 1.657(7) . ?
N1C C1C 1.169(8) . ?
S1D C1D 1.614(6) . ?
N1D C1D 1.177(7) . ?
O2F C2F 1.442(12) . ?
O01H C04C 1.406(8) . ?
O3E C3E 1.426(9) . ?
O4F C4F 1.419(19) . ?
O1E C1E 1.375(8) . ?
O5E C5E 1.383(8) . ?
O20A C46A 1.46(2) . ?
C92A C93A 1.377(16) . ?
C92A C97A 1.367(16) . ?
C93A C94A 1.384(14) . ?
C94A C95A 1.379(17) . ?
C95A C96A 1.371(17) . ?
C96A C97A 1.383(17) . ?
O11A C14A 1.46(2) . ?
O2A C1A 1.399(18) . ?
C4E O4E 1.42(2) . ?
O2E C2E 1.432(12) . ?
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
0.0014 -0.0010 1.0000 0.0052 -0.1022 0.0003
-0.0014 0.0010 -1.0000 -0.0052 0.1022 -0.0003
-1.4924 -9.7080 4.2615 0.3297 0.0631 0.9420
-9.0006 5.1981 -0.6273 0.8440 0.1562 -0.5130
2.2157 9.4206 -4.2649 -0.3999 -0.0761 -0.9134
8.9706 1.8777 -2.2901 -0.9680 -0.1805 -0.1745
9.2299 -4.4968 0.2990 -0.8805 -0.1631 0.4451
-2.3287 -9.1249 6.8592 0.4207 -0.1985 0.8852
-0.6576 -8.7576 8.6519 0.2519 -0.4598 0.8516
1.4814 -9.3153 7.7329 0.0349 -0.4187 0.9074
-1.6703 9.0505 1.1871 0.0361 -0.4741 -0.8797
-6.6040 -3.2921 -2.1953 0.7221 0.6170 0.3129
-7.4569 -4.7024 2.2968 0.8562 0.2535 0.4501
-8.1220 -3.9312 4.9070 0.9266 -0.0242 0.3753
-9.3958 4.0475 1.7778 0.9158 -0.0225 -0.4011
-7.6496 5.2204 4.7820 0.7329 -0.4473 -0.5126
-7.8290 -0.1477 7.9772 0.8530 -0.5218 0.0091
-0.2526 7.8591 2.8531 -0.0826 -0.6418 -0.7624
2.4598 -8.2191 8.5857 -0.0788 -0.5919 0.8021
5.0386 3.9329 3.6332 -0.5629 -0.7359 -0.3762
5.1876 -8.0749 6.5045 -0.3738 -0.4857 0.7902
-0.9608 6.7730 -10.0046 -0.0607 0.7481 -0.6608
1.4948 -7.7415 -3.5016 -0.0509 0.6572 0.7520
-4.3296 9.8522 -3.0867 0.2754 0.0236 -0.9611
