# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_loc271019_1_2
_database_code_depnum_ccdc_archive 'CCDC 2004078'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;The Small Molecule Crystallography Center, ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
thomas.stadelmann@phys.chem.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        PF1022A
_chemical_formula_moiety         'C52 H76 N4 O12, C H4 O'
_chemical_formula_sum            'C53 H80 N4 O13'
_chemical_formula_weight         981.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H78N4O13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.40860(10)
_cell_length_b                   13.78330(10)
_cell_length_c                   14.46940(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.1570(10)
_cell_angle_gamma                90
_cell_volume                     2697.59(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60765
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.3860
_cell_measurement_theta_min      3.2140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0730
0 7 -6 0.0524
8 1 -7 0.0503
7 6 -2 0.1008
-9 -4 3 0.0911
-6 6 0 0.0624
0 -8 -4 0.0686
-4 -2 9 0.0904
2 5 -8 0.0505
8 -1 -8 0.0541
-2 -8 5 0.0939
-7 -2 8 0.1035
-7 5 6 0.0976
7 1 -8 0.0462
2 8 -4 0.0839
-3 -8 -1 0.0694
-6 7 0 0.0641
5 7 1 0.1101
8 0 1 0.1075
-1 -2 -8 0.0944
1 1 8 0.0830
3 -7 3 0.0978
3 -7 -6 0.0774
-2 7 -5 0.0529
-5 7 -2 0.0548
0 2 -9 0.0827
8 -1 -6 0.0648
4 2 6 0.0990
9 0 -3 0.0917
-9 1 3 0.0962

_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.151
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
0.0010 -0.0011 0.9998 -0.0021 0.1132 -0.0076
-0.3440 6.7807 -5.6286 -0.2126 -0.6059 0.7666
7.9137 0.6146 -7.4019 -0.8092 -0.5567 -0.1878
6.8839 6.0541 -2.2668 -0.9228 0.0227 0.3845
-8.5726 -3.5614 2.6275 0.9979 -0.0252 -0.0601
-6.4399 6.0306 -0.1360 0.4218 -0.2025 0.8838
-0.4505 -7.8992 -3.9523 0.3548 -0.5130 -0.7816
-3.7764 -1.6850 9.2030 0.4278 0.8984 -0.0987
1.8376 5.1406 -7.6456 -0.3666 -0.7682 0.5249
7.5923 -1.1372 -7.6547 -0.7094 -0.6077 -0.3572
-1.9481 -7.7530 4.6765 0.4835 0.4118 -0.7725
-6.9707 -1.8508 8.0041 0.7598 0.6500 0.0170
-6.9499 4.9796 5.6791 0.5018 0.4310 0.7500
7.2189 1.0768 -8.0058 -0.7553 -0.6464 -0.1078
1.6606 8.1642 -3.8262 -0.4718 -0.3230 0.8204
-2.9657 -8.1687 -1.2215 0.6141 -0.2937 -0.7325
-5.6765 6.8476 0.0714 0.3129 -0.1471 0.9383
4.7716 7.0772 1.3153 -0.7554 0.3606 0.5472
8.4048 -0.2511 0.9539 -0.8427 0.4004 -0.3600
-0.7826 -2.2332 -8.2338 0.1809 -0.9731 -0.1424
1.4265 0.5778 8.2018 -0.1828 0.9815 -0.0560
2.6117 -7.4268 3.3565 0.0123 0.4240 -0.9056
2.8155 -6.7588 -6.0990 -0.0148 -0.6344 -0.7729
-2.2591 6.6569 -4.7155 -0.0159 -0.5704 0.8212
-4.8343 6.7266 -1.9415 0.2364 -0.3462 0.9079
-0.2500 1.7679 -8.5557 -0.0250 -0.9656 0.2590
8.4965 -1.3324 -6.3870 -0.7959 -0.4338 -0.4222
3.8214 2.0487 6.4664 -0.4778 0.8783 0.0182
9.3353 0.0040 -2.6709 -0.9392 0.0244 -0.3424
-9.3047 0.8892 3.4535 0.9005 0.0708 0.4290

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74402
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.728
_diffrn_reflns_theta_min         3.254
_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 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  25.00   0.50    0.10    --  -26.00 100.00 -88.71  172
  2  ω     15.00  42.00   0.50    0.10    --   46.00  92.00  66.66   54
  3  ω     38.00  63.00   0.50    0.10    --   49.37  57.00  30.00   50
  4  ω      0.00  73.00   0.50    0.10    --   49.37 -77.00 150.00  146
  5  ω     85.00 112.00   0.50    0.10    --   49.37  57.00   0.00   54
  6  ω     37.00  68.00   0.50    0.10    --   49.37  38.00 -30.00   62
  7  ω     67.00 122.00   0.50    0.10    --   49.37-178.00-180.00  110
  8  ω     34.00  62.00   0.50    0.10    --   49.37  57.00-150.00   56
  9  ω     34.00  59.00   0.50    0.10    --   49.37  57.00 -60.00   50
 10  ω     41.00  72.00   0.50    0.10    --   49.37  38.00-180.00   62
 11  ω     72.00 125.00   0.50    0.10    --   49.37  38.00 -30.00  106
 12  ω     33.00  59.00   0.50    0.10    --   49.37  61.00 -31.09   52
 13  ω     34.00  79.00   0.50    0.10    --   49.37  57.00  90.00   90
 14  ω     65.00 118.00   0.50    0.10    --   49.37 178.00 -90.00  106
 15  ω     38.00  72.00   0.50    0.10    --   49.37  57.00   0.00   68
 16  ω   -104.00 -78.00   0.50    0.10    --  -49.87 -77.00  60.00   52
 17  ω    -79.00 -37.00   0.50    0.10    --  -49.87 -38.00-180.00   84
 18  ω    -64.00 -38.00   0.50    0.10    --  -49.87 -26.00-109.26   52
 19  ω   -111.00 -85.00   0.50    0.10    --  -49.87 -38.00-180.00   52
 20  ω    -91.00 -38.00   0.50    0.10    --  -49.87 -42.00-109.51  106
 21  ω   -120.00 -94.00   0.50    0.10    --  -49.87 -42.00-109.51   52
 22  ω    -53.00 -26.00   0.50    0.10    --  -49.87 -77.00  60.00   54
 23  ω   -107.00 -73.00   0.50    0.10    --  -49.87 -26.00-109.26   68
 24  ω    -56.00 -26.00   0.50    0.10    --  -49.87 -77.00 -30.00   60
 25  ω     20.00  45.00   0.50    0.10    --   50.00  90.00 153.63   50
 26  ω     33.00  59.00   0.50    0.10    --   58.00  80.00  -2.52   52
 27  ω     33.00  79.00   0.50    0.10    --   58.00  81.00  38.95   92
 28  ω     32.00  59.00   0.50    0.10    --   58.00  82.00-134.30   54
 29  ω     88.00 120.00   0.50    0.10    --   58.00  81.00  38.95   64
 30  ω     33.00  59.00   0.50    0.10    --   58.00  80.00 -79.57   52
 31  ω     37.00  63.00   0.50    0.10    --   62.00  80.00  89.56   52
 32  ω     41.00  69.00   0.50    0.10    --   66.00  81.00 128.69   56
 33  ω    -70.00 -43.00   0.50    0.30    --  -70.00 -83.00-128.85   54
 34  ω    -68.00 -43.00   0.50    0.30    --  -70.00 -83.00 -84.52   50
 35  ω    -75.00 -46.00   0.50    0.30    --  -70.00 -78.00 -37.07   58
 36  ω    -72.00 -46.00   0.50    0.30    --  -70.00 -77.00  30.00   52
 37  ω    -37.00   0.00   0.50    0.30    --  -70.00  38.00  30.00   74
 38  ω    -80.00 -46.00   0.50    0.30    --  -70.00 -77.00  90.00   68
 39  ω    -78.00 -48.00   0.50    0.30    --  -70.00 -76.00 -19.18   60
 40  ω    -70.00 -44.00   0.50    0.30    --  -70.00 -81.00 166.86   52
 41  ω    -72.00 -47.00   0.50    0.30    --  -70.00 -75.00  -9.84   50
 42  ω     52.00  87.00   0.50    0.10    --   74.00  73.00-173.87   70
 43  ω     52.00  88.00   0.50    0.10    --   74.00  73.00 111.36   72
 44  ω     49.00  97.00   0.50    0.10    --   74.00  80.00 -61.73   96
 45  ω    112.00 138.00   0.50    0.10    --   74.00  78.00  36.57   52
 46  ω     50.00  76.00   0.50    0.10    --   74.00  78.00  36.57   52
 47  ω     50.00  79.00   0.50    0.10    --   74.00  79.00 146.34   58
 48  ω     50.00  79.00   0.50    0.10    --   74.00  79.00  63.85   58
 49  ω    117.00 145.00   0.50    0.10    --   78.00  70.00 -44.87   56
 50  ω     57.00  96.00   0.50    0.10    --   78.00  70.00 -44.87   78
 51  ω    115.00 146.00   0.50    0.10    --   78.00  68.00-129.16   62
 52  ω     58.00  93.00   0.50    0.10    --   78.00  68.00-129.16   70
 53  ω    112.00 158.00   0.50    0.30    --   86.00  57.00 152.36   92
 54  ω     70.00  99.00   0.50    0.30    --   86.00  57.00 152.36   58
 55  ω     69.00 104.00   0.50    0.30    --   86.00  61.00-106.36   70
 56  ω     86.00 111.00   0.50    0.30    --  110.00  77.00  60.00   50
 57  ω    142.00 170.00   0.50    0.30    --  110.00  77.00   0.00   56
 58  ω     88.00 139.00   0.50    0.30    --  110.00  77.00   0.00  102
 59  ω    124.00 170.00   0.50    0.30    --  110.00  77.00 -30.00   92
 60  ω     86.00 113.00   0.50    0.30    --  110.00  77.00 -30.00   54
 61  ω     94.00 153.00   0.50    0.30    --  110.00  57.00-120.00  118
 62  ω     86.00 164.00   0.50    0.30    --  110.00  77.00  90.00  156
 63  ω     95.00 129.00   0.50    0.30    --  110.00  57.00-180.00   68
 64  ω     43.00 110.00   0.50    0.30    --  110.00 -99.00  90.00  134
 65  ω     38.00  63.00   0.50    0.30    --  110.00 -57.00-180.00   50
 66  ω     94.00 136.00   0.50    0.30    --  110.00  57.00 -30.00   84
 67  ω    132.00 175.00   0.50    0.30    --  110.00  77.00-120.00   86
 68  ω    120.00 172.00   0.50    0.30    --  110.00  77.00-180.00  104
 69  ω     94.00 137.00   0.50    0.30    --  110.00  57.00  30.00   86
 70  ω     88.00 116.00   0.50    0.30    --  110.00  77.00-180.00   56
 71  ω     45.00 126.00   0.50    0.30    --  110.00 -77.00 -90.00  162
 72  ω     48.00 110.00   0.50    0.30    --  110.00 -99.00  60.00  124
 73  ω    138.00 173.00   0.50    0.30    --  110.00  77.00 150.00   70
 74  ω     86.00 112.00   0.50    0.30    --  110.00  77.00 150.00   52
 75  ω     58.00 118.00   0.50    0.30    --  110.00-125.00 -60.00  120
 76  ω     87.00 174.00   0.50    0.30    --  110.00  77.00  30.00  174
 77  ω     97.00 122.00   0.50    0.30    --  110.00  57.00   0.00   50
 78  ω     38.00  63.00   0.50    0.30    --  110.00 -57.00  60.00   50
 79  ω     77.00 130.00   0.50    0.30    --  110.00 -77.00 120.00  106
 80  ω     90.00 174.00   0.50    0.30    --  110.00  77.00 120.00  168
 81  ω    139.00 175.00   0.50    0.30    --  110.00  77.00 -60.00   72
 82  ω     86.00 127.00   0.50    0.30    --  110.00  77.00-120.00   82
 83  ω     45.00  73.00   0.50    0.30    --  110.00 -77.00 120.00   56
 84  ω     86.00 125.00   0.50    0.30    --  110.00  77.00 -60.00   78
 85  ω     96.00 171.00   0.50    0.30    --  110.00  57.00-150.00  150
 86  ω     85.00 110.00   0.50    0.30    --  110.00 -99.00 -30.00   50
 87  ω     86.00 174.00   0.50    0.30    --  110.00  77.00 -90.00  176
 88  ω    124.00 169.00   0.50    0.30    --  110.00  77.00  60.00   90
 89  ω    100.00 130.00   0.50    0.30    --  110.00  38.00  90.00   60
 90  ω     53.00 101.00   0.50    0.30    --  110.00 -99.00-180.00   96
 91  ω     43.00  69.00   0.50    0.30    --  110.00 -99.00 -30.00   52
;
_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      -0.1011708000
_diffrn_orient_matrix_UB_12      -0.0381466000
_diffrn_orient_matrix_UB_13      -0.0020091000
_diffrn_orient_matrix_UB_21      0.0349864000
_diffrn_orient_matrix_UB_22      0.0063396000
_diffrn_orient_matrix_UB_23      0.1131427000
_diffrn_orient_matrix_UB_31      -0.0388539000
_diffrn_orient_matrix_UB_32      0.1048961000
_diffrn_orient_matrix_UB_33      -0.0074609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                11065
_reflns_number_total             11334
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 4954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11334
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.073
_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)+(0.0333P)²+0.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          'Disordered MeOH.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
4. Rigid body (RIGU) restrains
 O1B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(H1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C17(H17), C18(H18), C20(H20),
 C24(H24), C36(H36), C42(H42), C48(H48)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C27(H27A,H27B), C32(H32A,H32B),
 C34(H34A,H34B)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C23(H23), C29(H29), C35(H35), C39(H39), C45(H45),
 C49(H49), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC)
6.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.24853(8) 0.53596(9) 0.16699(8) 0.0181(2) Uani 1 1 d . . . . .
O2 O -0.09025(8) 0.36901(9) 0.24395(8) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.31055(8) 0.39787(9) 0.65127(8) 0.0189(2) Uani 1 1 d . . . . .
O4 O 0.57429(9) 0.59000(10) 0.36895(8) 0.0214(2) Uani 1 1 d . . . . .
O5 O 0.14173(9) 0.59097(10) 0.02317(9) 0.0237(3) Uani 1 1 d . . . . .
O6 O 0.44787(9) 0.70872(10) 0.22826(9) 0.0260(3) Uani 1 1 d . . . . .
O7 O 0.25973(9) 0.32380(10) 0.50330(9) 0.0264(3) Uani 1 1 d . . . . .
O8 O 0.21792(9) 0.36196(9) 0.08748(9) 0.0233(3) Uani 1 1 d . . . . .
O9 O 0.01100(9) 0.47701(10) 0.41128(9) 0.0251(3) Uani 1 1 d . . . . .
O10 O 0.36203(9) 0.53832(10) 0.55458(10) 0.0283(3) Uani 1 1 d . . . . .
O11 O 0.47783(11) 0.45895(11) 0.35459(9) 0.0311(3) Uani 1 1 d . . . . .
O12 O 0.03255(9) 0.26291(10) 0.25797(9) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.50452(10) 0.46757(11) 0.55526(10) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.40653(10) 0.57903(10) 0.12567(10) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.06546(10) 0.34143(10) 0.09441(10) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.06408(10) 0.33485(11) 0.48976(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.22482(12) 0.58248(12) 0.08125(12) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.42205(12) 0.47244(13) 0.58043(12) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.14877(13) 0.44610(14) 0.74574(13) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.219817 0.459623 0.766824 0.027 Uiso 1 1 calc R U . . .
C4 C 0.16971(12) 0.48052(12) 0.18273(12) 0.0178(3) Uani 1 1 d . . . . .
H4 H 0.109362 0.519389 0.167827 0.021 Uiso 1 1 calc R U . . .
C5 C 0.41130(11) 0.39471(13) 0.65217(12) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.427808 0.330189 0.633931 0.022 Uiso 1 1 calc R U . . .
C6 C 0.31522(11) 0.62649(12) 0.06510(11) 0.0163(3) Uani 1 1 d . . . . .
H6 H 0.319350 0.694407 0.086188 0.020 Uiso 1 1 calc R U . . .
C7 C 0.62960(13) 0.59649(14) 0.56704(12) 0.0224(3) Uani 1 1 d . . . . .
H7A H 0.681008 0.548613 0.574467 0.027 Uiso 1 1 calc R U . . .
H7B H 0.642391 0.650531 0.530182 0.027 Uiso 1 1 calc R U . . .
C8 C 0.15219(12) 0.39082(12) 0.11593(11) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.13858(11) 0.38560(13) 0.57064(12) 0.0183(3) Uani 1 1 d . . . . .
H9 H 0.127293 0.455273 0.558346 0.022 Uiso 1 1 calc R U . . .
C10 C 0.20951(14) 0.45174(14) 0.29073(13) 0.0248(4) Uani 1 1 d . . . . .
H10A H 0.271332 0.418412 0.304548 0.037 Uiso 1 1 calc R U . . .
H10B H 0.162976 0.409750 0.304920 0.037 Uiso 1 1 calc R U . . .
H10C H 0.219368 0.508870 0.330918 0.037 Uiso 1 1 calc R U . . .
C11 C 0.12457(12) 0.36373(13) 0.66987(12) 0.0197(3) Uani 1 1 d . . . . .
H11A H 0.056330 0.344671 0.656207 0.024 Uiso 1 1 calc R U . . .
H11B H 0.165593 0.308398 0.699631 0.024 Uiso 1 1 calc R U . . .
C12 C 0.30158(12) 0.62645(13) -0.04463(12) 0.0198(3) Uani 1 1 d . . . . .
H12A H 0.296027 0.559827 -0.067503 0.024 Uiso 1 1 calc R U . . .
H12B H 0.239928 0.658953 -0.080423 0.024 Uiso 1 1 calc R U . . .
C13 C 0.00206(12) 0.38851(13) 0.41725(12) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.46637(12) 0.62711(13) 0.20485(12) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.65875(14) 0.71562(15) 0.00553(15) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.663325 0.772882 -0.026634 0.034 Uiso 1 1 calc R U . . .
C16 C 0.41851(12) 0.47700(13) 0.10295(13) 0.0194(3) Uani 1 1 d . . . . .
H16A H 0.355283 0.450301 0.065094 0.029 Uiso 1 1 calc R U . . .
H16B H 0.445935 0.441154 0.163143 0.029 Uiso 1 1 calc R U . . .
H16C H 0.462158 0.472826 0.065762 0.029 Uiso 1 1 calc R U . . .
C17 C 0.63729(14) 0.63273(14) 0.66929(12) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.625998 0.577901 0.707231 0.030 Uiso 1 1 calc R U . . .
C18 C 0.38519(13) 0.67578(14) -0.06933(13) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.447065 0.641371 -0.035161 0.028 Uiso 1 1 calc R U . . .
C19 C -0.22209(15) 0.25286(15) 0.46065(14) 0.0276(4) Uani 1 1 d . . . . .
H19 H -0.245369 0.212338 0.406111 0.033 Uiso 1 1 calc R U . . .
C20 C -0.01906(11) 0.37478(12) 0.11952(11) 0.0165(3) Uani 1 1 d . . . . .
H20 H -0.011596 0.444807 0.131509 0.020 Uiso 1 1 calc R U . . .
C21 C 0.56193(17) 0.71125(18) 0.66476(16) 0.0375(5) Uani 1 1 d . . . . .
H21A H 0.570278 0.764212 0.625252 0.056 Uiso 1 1 calc R U . . .
H21B H 0.571424 0.734005 0.730093 0.056 Uiso 1 1 calc R U . . .
H21C H 0.496460 0.685169 0.636079 0.056 Uiso 1 1 calc R U . . .
C22 C 0.05907(13) 0.24585(13) 0.04899(13) 0.0226(4) Uani 1 1 d . . . . .
H22A H 0.025604 0.251307 -0.020767 0.034 Uiso 1 1 calc R U . . .
H22B H 0.022948 0.202683 0.076234 0.034 Uiso 1 1 calc R U . . .
H22C H 0.124445 0.220758 0.061670 0.034 Uiso 1 1 calc R U . . .
C23 C -0.15597(13) 0.37335(16) 0.62297(14) 0.0291(4) Uani 1 1 d . . . . .
H23 H -0.134734 0.414449 0.677208 0.035 Uiso 1 1 calc R U . . .
C24 C 0.56474(12) 0.58017(14) 0.26681(11) 0.0186(3) Uani 1 1 d . . . . .
H24 H 0.567035 0.511838 0.249001 0.022 Uiso 1 1 calc R U . . .
C25 C 0.12394(15) 0.41179(16) 0.83504(14) 0.0299(4) Uani 1 1 d . . . . .
H25A H 0.055791 0.392545 0.814314 0.045 Uiso 1 1 calc R U . . .
H25B H 0.135270 0.463712 0.881867 0.045 Uiso 1 1 calc R U . . .
H25C H 0.165181 0.357586 0.864989 0.045 Uiso 1 1 calc R U . . .
C26 C 0.39752(15) 0.78172(14) -0.03736(16) 0.0301(4) Uani 1 1 d . . . . .
H26A H 0.447756 0.811149 -0.057670 0.045 Uiso 1 1 calc R U . . .
H26B H 0.416470 0.785387 0.032989 0.045 Uiso 1 1 calc R U . . .
H26C H 0.336093 0.815364 -0.067238 0.045 Uiso 1 1 calc R U . . .
C27 C -0.18296(12) 0.37754(14) 0.35211(12) 0.0219(3) Uani 1 1 d . . . . .
H27A H -0.183900 0.447830 0.348675 0.026 Uiso 1 1 calc R U . . .
H27B H -0.239619 0.353212 0.298733 0.026 Uiso 1 1 calc R U . . .
C28 C 0.36324(17) 0.66830(17) -0.18050(15) 0.0346(5) Uani 1 1 d . . . . .
H28A H 0.303607 0.703158 -0.214808 0.052 Uiso 1 1 calc R U . . .
H28B H 0.355222 0.601368 -0.199988 0.052 Uiso 1 1 calc R U . . .
H28C H 0.417155 0.695706 -0.196367 0.052 Uiso 1 1 calc R U . . .
C29 C 0.64904(14) 0.54227(15) 0.00737(14) 0.0264(4) Uani 1 1 d . . . . .
H29 H 0.645160 0.482941 -0.024362 0.032 Uiso 1 1 calc R U . . .
C30 C -0.02071(12) 0.32680(13) 0.21374(12) 0.0183(3) Uani 1 1 d . . . . .
C31 C -0.18951(12) 0.34542(14) 0.44968(12) 0.0210(3) Uani 1 1 d . . . . .
C32 C -0.11790(11) 0.35791(13) 0.03500(12) 0.0186(3) Uani 1 1 d . . . . .
H32A H -0.129548 0.288624 0.026615 0.022 Uiso 1 1 calc R U . . .
H32B H -0.170841 0.385544 0.053603 0.022 Uiso 1 1 calc R U . . .
C33 C 0.57273(13) 0.38518(14) 0.57729(13) 0.0239(4) Uani 1 1 d . . . . .
H33A H 0.625462 0.396510 0.638458 0.036 Uiso 1 1 calc R U . . .
H33B H 0.599576 0.377787 0.525485 0.036 Uiso 1 1 calc R U . . .
H33C H 0.537906 0.327184 0.582370 0.036 Uiso 1 1 calc R U . . .
C34 C 0.65137(12) 0.63671(14) 0.25557(12) 0.0202(3) Uani 1 1 d . . . . .
H34A H 0.647499 0.703701 0.274468 0.024 Uiso 1 1 calc R U . . .
H34B H 0.712784 0.609752 0.299837 0.024 Uiso 1 1 calc R U . . .
C35 C 0.65389(14) 0.62765(16) -0.04133(14) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.653872 0.625631 -0.105587 0.035 Uiso 1 1 calc R U . . .
C36 C -0.12238(12) 0.40169(13) -0.06402(12) 0.0195(3) Uani 1 1 d . . . . .
H36 H -0.071300 0.370524 -0.084247 0.023 Uiso 1 1 calc R U . . .
C37 C 0.05912(14) 0.22872(13) 0.49563(14) 0.0249(4) Uani 1 1 d . . . . .
H37A H 0.118694 0.204939 0.544135 0.037 Uiso 1 1 calc R U . . .
H37B H 0.052057 0.200979 0.432703 0.037 Uiso 1 1 calc R U . . .
H37C H 0.003380 0.210851 0.513874 0.037 Uiso 1 1 calc R U . . .
C38 C 0.52323(12) 0.52520(13) 0.40228(12) 0.0201(3) Uani 1 1 d . . . . .
C39 C -0.15764(13) 0.40604(15) 0.53156(13) 0.0247(4) Uani 1 1 d . . . . .
H39 H -0.137306 0.468917 0.525039 0.030 Uiso 1 1 calc R U . . .
C40 C 0.65247(12) 0.63381(13) 0.15126(12) 0.0194(3) Uani 1 1 d . . . . .
C41 C 0.74185(16) 0.67084(17) 0.72063(14) 0.0334(4) Uani 1 1 d . . . . .
H41A H 0.788475 0.619256 0.727283 0.050 Uiso 1 1 calc R U . . .
H41B H 0.747752 0.694945 0.784659 0.050 Uiso 1 1 calc R U . . .
H41C H 0.755140 0.722325 0.682263 0.050 Uiso 1 1 calc R U . . .
C42 C -0.08758(12) 0.33925(13) 0.34083(11) 0.0191(3) Uani 1 1 d . . . . .
H42 H -0.083343 0.268491 0.347639 0.023 Uiso 1 1 calc R U . . .
C43 C 0.24154(12) 0.36364(13) 0.56869(12) 0.0186(3) Uani 1 1 d . . . . .
C44 C -0.10296(14) 0.51019(14) -0.05693(14) 0.0266(4) Uani 1 1 d . . . . .
H44A H -0.150235 0.541744 -0.033841 0.040 Uiso 1 1 calc R U . . .
H44B H -0.108937 0.535060 -0.120701 0.040 Uiso 1 1 calc R U . . .
H44C H -0.037424 0.522370 -0.011762 0.040 Uiso 1 1 calc R U . . .
C45 C -0.22048(16) 0.21976(16) 0.55201(15) 0.0326(4) Uani 1 1 d . . . . .
H45 H -0.242585 0.157560 0.558334 0.039 Uiso 1 1 calc R U . . .
C46 C -0.22296(13) 0.37956(15) -0.14174(12) 0.0254(4) Uani 1 1 d . . . . .
H46A H -0.231594 0.310584 -0.149129 0.038 Uiso 1 1 calc R U . . .
H46B H -0.226147 0.407673 -0.203464 0.038 Uiso 1 1 calc R U . . .
H46C H -0.274326 0.406517 -0.121463 0.038 Uiso 1 1 calc R U . . .
C47 C 0.47609(12) 0.42096(14) 0.75647(12) 0.0229(4) Uani 1 1 d . . . . .
H47A H 0.463411 0.486852 0.770050 0.034 Uiso 1 1 calc R U . . .
H47B H 0.544390 0.414126 0.763073 0.034 Uiso 1 1 calc R U . . .
H47C H 0.461415 0.378480 0.802194 0.034 Uiso 1 1 calc R U . . .
C48 C 0.52961(12) 0.55123(13) 0.50657(12) 0.0188(3) Uani 1 1 d . . . . .
H48 H 0.479029 0.600669 0.500778 0.023 Uiso 1 1 calc R U . . .
C49 C -0.18583(15) 0.27979(16) 0.63354(14) 0.0308(4) Uani 1 1 d . . . . .
H49 H -0.182642 0.257310 0.695162 0.037 Uiso 1 1 calc R U . . .
C50 C 0.64999(12) 0.54543(13) 0.10381(13) 0.0218(3) Uani 1 1 d . . . . .
H50 H 0.648968 0.487859 0.136966 0.026 Uiso 1 1 calc R U . . .
C51 C 0.65680(13) 0.71864(14) 0.10116(14) 0.0240(4) Uani 1 1 d . . . . .
H51 H 0.658414 0.778252 0.131784 0.029 Uiso 1 1 calc R U . . .
C52 C 0.09246(17) 0.53939(16) 0.70484(15) 0.0343(4) Uani 1 1 d . . . . .
H52A H 0.114822 0.565179 0.654532 0.051 Uiso 1 1 calc R U . . .
H52B H 0.104163 0.586013 0.756918 0.051 Uiso 1 1 calc R U . . .
H52C H 0.022994 0.525648 0.677349 0.051 Uiso 1 1 calc R U . . .
O1A O 1.00645(12) 0.58819(14) 0.24691(12) 0.0295(5) Uani 0.833(4) 1 d D . P A 1
H1A H 1.014417 0.559439 0.298695 0.044 Uiso 0.833(4) 1 calc R U P A 1
C1A C 0.9065(2) 0.6189(3) 0.2053(3) 0.0314(7) Uani 0.833(4) 1 d D . P A 1
H1AA H 0.900715 0.665904 0.154685 0.047 Uiso 0.833(4) 1 calc R U P A 1
H1AB H 0.885959 0.647440 0.255635 0.047 Uiso 0.833(4) 1 calc R U P A 1
H1AC H 0.865311 0.564008 0.177489 0.047 Uiso 0.833(4) 1 calc R U P A 1
O1B O 0.8931(6) 0.6157(6) 0.2914(6) 0.030(2) Uani 0.167(4) 1 d D . P A 2
H1B H 0.927368 0.572937 0.326092 0.045 Uiso 0.167(4) 1 calc R U P A 2
C1B C 0.9307(16) 0.6403(17) 0.2158(15) 0.0314(7) Uani 0.167(4) 1 d D . P A 2
H1BA H 0.888108 0.687357 0.172762 0.047 Uiso 0.167(4) 1 calc R U P A 2
H1BB H 0.933453 0.583155 0.178894 0.047 Uiso 0.167(4) 1 calc R U P A 2
H1BC H 0.995861 0.666966 0.244593 0.047 Uiso 0.167(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C1 1.332(2) . ?
O1 C4 1.4505(19) . ?
O2 C30 1.355(2) . ?
O2 C42 1.4483(19) . ?
O3 C5 1.4478(18) . ?
O3 C43 1.349(2) . ?
O4 C24 1.4428(18) . ?
O4 C38 1.348(2) . ?
O5 C1 1.208(2) . ?
O6 C14 1.230(2) . ?
O7 C43 1.199(2) . ?
O8 C8 1.222(2) . ?
O9 C13 1.233(2) . ?
O10 C2 1.221(2) . ?
O11 C38 1.195(2) . ?
O12 C30 1.198(2) . ?
N1 C2 1.359(2) . ?
N1 C33 1.463(2) . ?
N1 C48 1.460(2) . ?
N2 C6 1.460(2) . ?
N2 C14 1.347(2) . ?
N2 C16 1.468(2) . ?
N3 C8 1.362(2) . ?
N3 C20 1.4600(19) . ?
N3 C22 1.461(2) . ?
N4 C9 1.465(2) . ?
N4 C13 1.342(2) . ?
N4 C37 1.468(2) . ?
C1 C6 1.526(2) . ?
C2 C5 1.536(2) . ?
C3 H3 0.9800 . ?
C3 C11 1.534(2) . ?
C3 C25 1.530(2) . ?
C3 C52 1.527(3) . ?
C4 H4 0.9800 . ?
C4 C8 1.536(2) . ?
C4 C10 1.520(2) . ?
C5 H5 0.9800 . ?
C5 C47 1.520(2) . ?
C6 H6 0.9800 . ?
C6 C12 1.531(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C17 1.529(2) . ?
C7 C48 1.537(2) . ?
C9 H9 0.9800 . ?
C9 C11 1.547(2) . ?
C9 C43 1.524(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C18 1.529(2) . ?
C13 C42 1.539(2) . ?
C14 C24 1.535(2) . ?
C15 H15 0.9300 . ?
C15 C35 1.379(3) . ?
C15 C51 1.394(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C21 1.518(3) . ?
C17 C41 1.525(3) . ?
C18 H18 0.9800 . ?
C18 C26 1.524(3) . ?
C18 C28 1.532(3) . ?
C19 H19 0.9300 . ?
C19 C31 1.387(3) . ?
C19 C45 1.391(3) . ?
C20 H20 0.9800 . ?
C20 C30 1.523(2) . ?
C20 C32 1.542(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C39 1.390(3) . ?
C23 C49 1.385(3) . ?
C24 H24 0.9800 . ?
C24 C34 1.527(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C31 1.513(2) . ?
C27 C42 1.532(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C35 1.386(3) . ?
C29 C50 1.391(2) . ?
C31 C39 1.392(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C36 1.535(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C40 1.515(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9800 . ?
C36 C44 1.518(3) . ?
C36 C46 1.528(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C48 1.523(2) . ?
C39 H39 0.9300 . ?
C40 C50 1.393(3) . ?
C40 C51 1.388(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C49 1.386(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O1A H1A 0.8200 . ?
O1A C1A 1.420(4) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
O1B H1B 0.8200 . ?
O1B C1B 1.419(19) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?

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
C1 O1 C4 115.87(12) . . ?
C30 O2 C42 114.50(12) . . ?
C43 O3 C5 115.36(12) . . ?
C38 O4 C24 115.68(13) . . ?
C2 N1 C33 124.30(15) . . ?
C2 N1 C48 118.35(14) . . ?
C48 N1 C33 117.30(13) . . ?
C6 N2 C16 116.48(13) . . ?
C14 N2 C6 118.06(14) . . ?
C14 N2 C16 124.86(14) . . ?
C8 N3 C20 124.35(14) . . ?
C8 N3 C22 117.67(13) . . ?
C20 N3 C22 117.85(13) . . ?
C9 N4 C37 117.80(13) . . ?
C13 N4 C9 117.96(14) . . ?
C13 N4 C37 124.18(14) . . ?
O1 C1 C6 112.05(13) . . ?
O5 C1 O1 124.68(15) . . ?
O5 C1 C6 123.26(15) . . ?
O10 C2 N1 123.18(16) . . ?
O10 C2 C5 120.01(14) . . ?
N1 C2 C5 116.59(14) . . ?
C11 C3 H3 108.6 . . ?
C25 C3 H3 108.6 . . ?
C25 C3 C11 108.31(15) . . ?
C52 C3 H3 108.6 . . ?
C52 C3 C11 112.75(15) . . ?
C52 C3 C25 109.88(16) . . ?
O1 C4 H4 111.1 . . ?
O1 C4 C8 107.04(12) . . ?
O1 C4 C10 105.10(13) . . ?
C8 C4 H4 111.1 . . ?
C10 C4 H4 111.1 . . ?
C10 C4 C8 111.03(14) . . ?
O3 C5 C2 107.89(13) . . ?
O3 C5 H5 111.1 . . ?
O3 C5 C47 105.83(13) . . ?
C2 C5 H5 111.1 . . ?
C47 C5 C2 109.54(14) . . ?
C47 C5 H5 111.1 . . ?
N2 C6 C1 111.72(13) . . ?
N2 C6 H6 107.2 . . ?
N2 C6 C12 112.92(13) . . ?
C1 C6 H6 107.2 . . ?
C1 C6 C12 110.32(13) . . ?
C12 C6 H6 107.2 . . ?
H7A C7 H7B 107.5 . . ?
C17 C7 H7A 108.5 . . ?
C17 C7 H7B 108.5 . . ?
C17 C7 C48 115.13(14) . . ?
C48 C7 H7A 108.5 . . ?
C48 C7 H7B 108.5 . . ?
O8 C8 N3 121.13(15) . . ?
O8 C8 C4 119.72(14) . . ?
N3 C8 C4 119.03(13) . . ?
N4 C9 H9 107.0 . . ?
N4 C9 C11 110.76(13) . . ?
N4 C9 C43 109.91(13) . . ?
C11 C9 H9 107.0 . . ?
C43 C9 H9 107.0 . . ?
C43 C9 C11 114.69(13) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C9 116.74(14) . . ?
C3 C11 H11A 108.1 . . ?
C3 C11 H11B 108.1 . . ?
C9 C11 H11A 108.1 . . ?
C9 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C6 C12 H12A 108.7 . . ?
C6 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C18 C12 C6 114.35(14) . . ?
C18 C12 H12A 108.7 . . ?
C18 C12 H12B 108.7 . . ?
O9 C13 N4 122.87(15) . . ?
O9 C13 C42 117.93(15) . . ?
N4 C13 C42 119.12(15) . . ?
O6 C14 N2 123.24(15) . . ?
O6 C14 C24 117.95(15) . . ?
N2 C14 C24 118.75(15) . . ?
C35 C15 H15 120.0 . . ?
C35 C15 C51 119.94(18) . . ?
C51 C15 H15 120.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17 108.6 . . ?
C21 C17 C7 112.26(16) . . ?
C21 C17 H17 108.6 . . ?
C21 C17 C41 110.31(17) . . ?
C41 C17 C7 108.29(15) . . ?
C41 C17 H17 108.6 . . ?
C12 C18 H18 108.7 . . ?
C12 C18 C28 108.74(16) . . ?
C26 C18 C12 111.96(15) . . ?
C26 C18 H18 108.7 . . ?
C26 C18 C28 110.09(16) . . ?
C28 C18 H18 108.7 . . ?
C31 C19 H19 119.5 . . ?
C31 C19 C45 121.00(18) . . ?
C45 C19 H19 119.5 . . ?
N3 C20 H20 107.7 . . ?
N3 C20 C30 110.96(13) . . ?
N3 C20 C32 112.13(13) . . ?
C30 C20 H20 107.7 . . ?
C30 C20 C32 110.46(13) . . ?
C32 C20 H20 107.7 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C23 H23 119.9 . . ?
C49 C23 H23 119.9 . . ?
C49 C23 C39 120.20(18) . . ?
O4 C24 C14 107.56(13) . . ?
O4 C24 H24 111.1 . . ?
O4 C24 C34 105.56(13) . . ?
C14 C24 H24 111.1 . . ?
C34 C24 C14 110.29(14) . . ?
C34 C24 H24 111.1 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C31 C27 H27A 109.6 . . ?
C31 C27 H27B 109.6 . . ?
C31 C27 C42 110.19(13) . . ?
C42 C27 H27A 109.6 . . ?
C42 C27 H27B 109.6 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C29 H29 120.0 . . ?
C35 C29 C50 119.91(18) . . ?
C50 C29 H29 120.0 . . ?
O2 C30 C20 110.11(14) . . ?
O12 C30 O2 123.51(15) . . ?
O12 C30 C20 126.36(15) . . ?
C19 C31 C27 120.55(16) . . ?
C19 C31 C39 118.68(17) . . ?
C39 C31 C27 120.67(17) . . ?
C20 C32 H32A 108.7 . . ?
C20 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C36 C32 C20 114.28(13) . . ?
C36 C32 H32A 108.7 . . ?
C36 C32 H32B 108.7 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 H34A 109.1 . . ?
C24 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C40 C34 C24 112.46(13) . . ?
C40 C34 H34A 109.1 . . ?
C40 C34 H34B 109.1 . . ?
C15 C35 C29 119.97(17) . . ?
C15 C35 H35 120.0 . . ?
C29 C35 H35 120.0 . . ?
C32 C36 H36 108.2 . . ?
C44 C36 C32 112.12(15) . . ?
C44 C36 H36 108.2 . . ?
C44 C36 C46 110.63(15) . . ?
C46 C36 C32 109.43(14) . . ?
C46 C36 H36 108.2 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C48 110.16(14) . . ?
O11 C38 O4 123.90(16) . . ?
O11 C38 C48 125.92(16) . . ?
C23 C39 C31 120.53(18) . . ?
C23 C39 H39 119.7 . . ?
C31 C39 H39 119.7 . . ?
C50 C40 C34 120.45(16) . . ?
C51 C40 C34 121.03(16) . . ?
C51 C40 C50 118.51(15) . . ?
C17 C41 H41A 109.5 . . ?
C17 C41 H41B 109.5 . . ?
C17 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 C13 107.84(13) . . ?
O2 C42 C27 106.25(13) . . ?
O2 C42 H42 111.0 . . ?
C13 C42 H42 111.0 . . ?
C27 C42 C13 109.45(13) . . ?
C27 C42 H42 111.0 . . ?
O3 C43 C9 109.84(13) . . ?
O7 C43 O3 124.36(15) . . ?
O7 C43 C9 125.79(15) . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C45 H45 120.1 . . ?
C49 C45 C19 119.8(2) . . ?
C49 C45 H45 120.1 . . ?
C36 C46 H46A 109.5 . . ?
C36 C46 H46B 109.5 . . ?
C36 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C5 C47 H47A 109.5 . . ?
C5 C47 H47B 109.5 . . ?
C5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C48 C7 112.66(14) . . ?
N1 C48 C38 110.59(14) . . ?
N1 C48 H48 106.9 . . ?
C7 C48 H48 106.9 . . ?
C38 C48 C7 112.61(13) . . ?
C38 C48 H48 106.9 . . ?
C23 C49 C45 119.78(18) . . ?
C23 C49 H49 120.1 . . ?
C45 C49 H49 120.1 . . ?
C29 C50 C40 120.76(17) . . ?
C29 C50 H50 119.6 . . ?
C40 C50 H50 119.6 . . ?
C15 C51 H51 119.6 . . ?
C40 C51 C15 120.86(18) . . ?
C40 C51 H51 119.6 . . ?
C3 C52 H52A 109.5 . . ?
C3 C52 H52B 109.5 . . ?
C3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C6 N2 21.29(19) . . . . ?
O1 C1 C6 C12 147.76(14) . . . . ?
O1 C4 C8 O8 22.6(2) . . . . ?
O1 C4 C8 N3 -161.31(13) . . . . ?
O4 C24 C34 C40 180.00(14) . . . . ?
O4 C38 C48 N1 -161.08(14) . . . . ?
O4 C38 C48 C7 -34.0(2) . . . . ?
O5 C1 C6 N2 -159.96(15) . . . . ?
O5 C1 C6 C12 -33.5(2) . . . . ?
O6 C14 C24 O4 48.7(2) . . . . ?
O6 C14 C24 C34 -65.97(18) . . . . ?
O9 C13 C42 O2 51.54(19) . . . . ?
O9 C13 C42 C27 -63.63(19) . . . . ?
O10 C2 C5 O3 18.6(2) . . . . ?
O10 C2 C5 C47 -96.18(19) . . . . ?
O11 C38 C48 N1 20.8(2) . . . . ?
O11 C38 C48 C7 147.86(19) . . . . ?
N1 C2 C5 O3 -166.64(14) . . . . ?
N1 C2 C5 C47 78.60(19) . . . . ?
N2 C6 C12 C18 -58.33(19) . . . . ?
N2 C14 C24 O4 -133.89(15) . . . . ?
N2 C14 C24 C34 111.46(17) . . . . ?
N3 C20 C30 O2 170.82(13) . . . . ?
N3 C20 C30 O12 -7.2(2) . . . . ?
N3 C20 C32 C36 -54.28(19) . . . . ?
N4 C9 C11 C3 -145.63(14) . . . . ?
N4 C9 C43 O3 -170.62(13) . . . . ?
N4 C9 C43 O7 10.8(2) . . . . ?
N4 C13 C42 O2 -131.62(15) . . . . ?
N4 C13 C42 C27 113.21(16) . . . . ?
C1 O1 C4 C8 72.38(17) . . . . ?
C1 O1 C4 C10 -169.48(14) . . . . ?
C1 C6 C12 C18 175.87(14) . . . . ?
C2 N1 C48 C7 117.82(16) . . . . ?
C2 N1 C48 C38 -115.17(16) . . . . ?
C4 O1 C1 O5 9.5(2) . . . . ?
C4 O1 C1 C6 -171.80(13) . . . . ?
C5 O3 C43 O7 7.4(2) . . . . ?
C5 O3 C43 C9 -171.16(13) . . . . ?
C6 N2 C14 O6 -0.1(2) . . . . ?
C6 N2 C14 C24 -177.42(13) . . . . ?
C6 C12 C18 C26 -59.5(2) . . . . ?
C6 C12 C18 C28 178.67(15) . . . . ?
C8 N3 C20 C30 -97.96(18) . . . . ?
C8 N3 C20 C32 137.99(16) . . . . ?
C9 N4 C13 O9 6.9(2) . . . . ?
C9 N4 C13 C42 -169.76(13) . . . . ?
C10 C4 C8 O8 -91.54(18) . . . . ?
C10 C4 C8 N3 84.51(18) . . . . ?
C11 C9 C43 O3 -45.1(2) . . . . ?
C11 C9 C43 O7 136.34(18) . . . . ?
C13 N4 C9 C11 119.15(16) . . . . ?
C13 N4 C9 C43 -113.09(16) . . . . ?
C14 N2 C6 C1 -105.66(16) . . . . ?
C14 N2 C6 C12 129.30(15) . . . . ?
C14 C24 C34 C40 -64.10(18) . . . . ?
C16 N2 C6 C1 65.93(17) . . . . ?
C16 N2 C6 C12 -59.11(18) . . . . ?
C16 N2 C14 O6 -170.96(15) . . . . ?
C16 N2 C14 C24 11.8(2) . . . . ?
C17 C7 C48 N1 -59.4(2) . . . . ?
C17 C7 C48 C38 174.67(16) . . . . ?
C19 C31 C39 C23 1.8(3) . . . . ?
C19 C45 C49 C23 2.0(3) . . . . ?
C20 N3 C8 O8 -175.37(15) . . . . ?
C20 N3 C8 C4 8.6(2) . . . . ?
C20 C32 C36 C44 -57.37(19) . . . . ?
C20 C32 C36 C46 179.49(15) . . . . ?
C22 N3 C8 O8 8.8(2) . . . . ?
C22 N3 C8 C4 -167.15(15) . . . . ?
C22 N3 C20 C30 77.83(17) . . . . ?
C22 N3 C20 C32 -46.22(19) . . . . ?
C24 O4 C38 O11 5.1(3) . . . . ?
C24 O4 C38 C48 -173.08(13) . . . . ?
C24 C34 C40 C50 -53.8(2) . . . . ?
C24 C34 C40 C51 126.76(17) . . . . ?
C25 C3 C11 C9 176.50(15) . . . . ?
C27 C31 C39 C23 -174.56(16) . . . . ?
C30 O2 C42 C13 74.15(17) . . . . ?
C30 O2 C42 C27 -168.59(14) . . . . ?
C30 C20 C32 C36 -178.61(14) . . . . ?
C31 C19 C45 C49 0.0(3) . . . . ?
C31 C27 C42 O2 177.08(14) . . . . ?
C31 C27 C42 C13 -66.74(18) . . . . ?
C32 C20 C30 O2 -64.19(18) . . . . ?
C32 C20 C30 O12 117.82(18) . . . . ?
C33 N1 C2 O10 -173.99(17) . . . . ?
C33 N1 C2 C5 11.4(2) . . . . ?
C33 N1 C48 C7 -59.75(19) . . . . ?
C33 N1 C48 C38 67.26(18) . . . . ?
C34 C40 C50 C29 178.74(15) . . . . ?
C34 C40 C51 C15 179.38(16) . . . . ?
C35 C15 C51 C40 1.6(3) . . . . ?
C35 C29 C50 C40 2.1(3) . . . . ?
C37 N4 C9 C11 -58.06(19) . . . . ?
C37 N4 C9 C43 69.69(18) . . . . ?
C37 N4 C13 O9 -176.06(16) . . . . ?
C37 N4 C13 C42 7.3(2) . . . . ?
C38 O4 C24 C14 79.92(18) . . . . ?
C38 O4 C24 C34 -162.32(14) . . . . ?
C39 C23 C49 C45 -2.1(3) . . . . ?
C42 O2 C30 O12 7.2(2) . . . . ?
C42 O2 C30 C20 -170.82(13) . . . . ?
C42 C27 C31 C19 -80.8(2) . . . . ?
C42 C27 C31 C39 95.43(19) . . . . ?
C43 O3 C5 C2 71.63(18) . . . . ?
C43 O3 C5 C47 -171.18(14) . . . . ?
C43 C9 C11 C3 89.27(19) . . . . ?
C45 C19 C31 C27 174.50(17) . . . . ?
C45 C19 C31 C39 -1.9(3) . . . . ?
C48 N1 C2 O10 8.6(2) . . . . ?
C48 N1 C2 C5 -165.98(14) . . . . ?
C48 C7 C17 C21 -60.5(2) . . . . ?
C48 C7 C17 C41 177.44(16) . . . . ?
C49 C23 C39 C31 0.2(3) . . . . ?
C50 C29 C35 C15 -0.6(3) . . . . ?
C50 C40 C51 C15 -0.1(2) . . . . ?
C51 C15 C35 C29 -1.3(3) . . . . ?
C51 C40 C50 C29 -1.8(2) . . . . ?
C52 C3 C11 C9 54.7(2) . . . . ?

_olex2_date_sample_data_collection 2019-10-28
_olex2_date_sample_submission    2019-10-25
_olex2_submission_original_sample_id loc271019_1_2
_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.797
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_loc310719_1_3
_database_code_depnum_ccdc_archive 'CCDC 2004087'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;The Small Molecule Crystallography Center, ETH Zurich
Switzerland
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'bis(PF1022A)-tris(Potassium thiocianate)'
_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_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H79KN5O12
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.90080(10)
_cell_length_b                   15.83070(10)
_cell_length_c                   16.84690(10)
_cell_angle_alpha                111.2440(10)
_cell_angle_beta                 101.4290(10)
_cell_angle_gamma                100.0950(10)
_cell_volume                     3495.22(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    60082
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.2340
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
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

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.059
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_frames     
;
01254eb5ab2f78b942c43eebf3965d298d07092c01a
;
_diffrn_oxdiff_digest_hkl        
;
01f7b89fa52e359dc86ce7ee53dc9ed25d064e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          
'Multiple disordered sites (phenyl group and MeOH). Except in two uncoordinated MeOH, Proton positions were identified in difference density.'
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
