# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_zhangmch_210427_3
_database_code_depnum_ccdc_archive 'CCDC 2264577'
loop_
_audit_author_name
_audit_author_address
'MC zhang'
;sysu
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 N O4'
_chemical_formula_sum            'C29 H23 N O4'
_chemical_formula_weight         449.48
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.06580(10)
_cell_length_b                   10.9123(2)
_cell_length_c                   11.3400(2)
_cell_angle_alpha                112.6020(10)
_cell_angle_beta                 91.9090(10)
_cell_angle_gamma                104.2180(10)
_cell_volume                     1103.30(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20022
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5840
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.040
_diffrn_reflns_theta_min         4.267
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  26.00   0.50    0.10    --  -46.62  57.00  90.00  178
  2  ω    -44.00 -18.00   0.50    0.10    --    8.00 132.00  90.05   52
  3  ω      5.00  33.00   0.50    0.10    --   36.00  93.00  85.34   56
  4  ω     28.00 125.00   0.50    0.10    --   52.00  77.00  58.53  194
  5  ω     90.00 178.00   0.50    0.80    --  107.00 102.00 137.00  176
  6  ω    113.00 139.00   0.50    0.80    --  107.00  45.00 150.00   52
  7  ω    106.00 132.00   0.50    0.10    --   60.00  74.00 163.69   52
  8  ω     38.00  64.00   0.50    0.10    --   60.00  74.00 163.69   52
  9  ω     34.00 129.00   0.50    0.10    --   56.00  73.00 141.67  190
 10  ω     46.00  72.00   0.50    0.10    --   68.00  75.00   7.91   52
 11  ω     31.00 122.00   0.50    0.10    --   46.62  19.00 -60.00  182
 12  ω     66.00 105.00   0.50    0.80    --  107.00 -77.00   0.00   78
 13  ω     81.00 106.00   0.50    0.80    --  107.00-102.00  34.00   50
 14  ω     77.00 112.00   0.50    0.80    --  107.00-125.00  30.00   70
 15  ω     73.00 105.00   0.50    0.80    --  107.00 -94.00   0.00   64
 16  ω     85.00 112.00   0.50    0.80    --  107.00-125.00 -60.00   54
 17  ω     64.00 112.00   0.50    0.80    --  107.00-125.00 -30.00   96
 18  ω     49.00 112.00   0.50    0.80    --  107.00-125.00   0.00  126
 19  ω     45.00  70.00   0.50    0.80    --  107.00-125.00  30.00   50
 20  ω     35.00  69.00   0.50    0.80    --  107.00 -94.00   0.00   68
 21  ω     38.00  68.00   0.50    0.80    --  107.00 -61.00  30.00   60
 22  ω     35.00  68.00   0.50    0.80    --  107.00 -61.00  90.00   66
 23  ω     35.00  90.00   0.50    0.80    --  107.00 -94.00 150.00  110
 24  ω     74.00 112.00   0.50    0.80    --  107.00-125.00 150.00   76
 25  ω     34.00 112.00   0.50    0.80    --  107.00-125.00 120.00  156
 26  ω     36.00  62.00   0.50    0.80    --  107.00-125.00 150.00   52
 27  ω     -9.00  83.00   0.50    0.10    --   46.62-102.00  34.00  184
 28  ω     41.00  69.00   0.50    0.80    --  107.00 -61.00 -90.00   56
 29  ω     40.00  79.00   0.50    0.80    --  107.00 -94.00-120.00   78
 30  ω     81.00 110.00   0.50    0.80    --  107.00-125.00-150.00   58
 31  ω     78.00 105.00   0.50    0.80    --  107.00 -94.00-180.00   54
 32  ω     70.00 106.00   0.50    0.80    --  107.00 -77.00-180.00   72
 33  ω     54.00  79.00   0.50    0.80    --  107.00-125.00-150.00   50
 34  ω     37.00  64.00   0.50    0.80    --  107.00 -77.00-180.00   54
 35  ω     36.00  71.00   0.50    0.80    --  107.00 -61.00-180.00   70
 36  ω     34.00  59.00   0.50    0.80    --  107.00 -94.00-180.00   50
 37  ω     37.00  70.00   0.50    0.80    --  107.00 -61.00-120.00   66
 38  ω     36.00  63.00   0.50    0.80    --  107.00-125.00 -60.00   54
 39  ω     94.00 178.00   0.50    0.80    --  107.00  45.00 -60.00  168
 40  ω     31.00 125.00   0.50    0.10    --   52.00  70.00  33.88  188
 41  ω     31.00 129.00   0.50    0.10    --   56.00  80.00-108.52  196
 42  ω     37.00  63.00   0.50    0.10    --   60.00  75.00-121.64   52
 43  ω     33.00  58.00   0.50    0.10    --   56.00  75.00-139.50   50
 44  ω     28.00 125.00   0.50    0.10    --   52.00  77.00-157.06  194
 45  ω     23.00 120.00   0.50    0.10    --   46.62  77.00   0.00  194
 46  ω     27.00 125.00   0.50    0.10    --   52.00  79.00 -63.29  196
 47  ω     36.00  62.00   0.50    0.10    --   60.00  78.00 135.63   52
 48  ω    -17.00  27.00   0.50    0.10    --   16.00  97.00  -1.14   88
 49  ω      4.00  33.00   0.50    0.10    --   36.00  94.00-151.81   58
 50  ω    -66.00 -41.00   0.50    0.10    --  -64.00 -75.00 -47.29   50
 51  ω    -37.00 -10.00   0.50    0.10    --  -40.00 -90.00 -91.46   54
 52  ω    -63.00 -35.00   0.50    0.10    --  -60.00 -80.00 -59.05   56
 53  ω    -71.00 -45.00   0.50    0.10    --  -68.00 -75.00-166.58   52
 54  ω    -84.00 -58.00   0.50    0.80    --  -80.00 -72.00-123.10   52
 55  ω    -83.00 -58.00   0.50    0.80    --  -80.00 -73.00 -73.37   50
 56  ω    -88.00 -58.00   0.50    0.80    --  -80.00 -73.00 -86.07   60
 57  ω    -90.00 -64.00   0.50    0.80    --  -80.00 -60.00-121.97   52
 58  ω    -89.00 -63.00   0.50    0.80    --  -84.00 -73.00-163.23   52
 59  ω    -94.00 -68.00   0.50    0.80    --  -84.00 -61.00-167.36   52
 60  ω    -93.00 -67.00   0.50    0.80    --  -88.00 -71.00-174.39   52
 61  ω   -106.00 -77.00   0.50    0.80    -- -100.00 -79.00-130.44   58
 62  ω   -106.00 -76.00   0.50    0.80    -- -100.00 -77.00-120.00   60
 63  ω   -104.00 -77.00   0.50    0.80    -- -100.00 -75.00 -72.26   54
 64  ω    -94.00 -69.00   0.50    0.80    --  -92.00 -74.00 -45.47   50
 65  ω    -92.00 -58.00   0.50    0.80    --  -80.00 -73.00 -20.55   68
 66  ω    -80.00 -54.00   0.50    0.80    --  -76.00 -72.00  24.43   52
 67  ω    -62.00 -36.00   0.50    0.10    --  -60.00 -78.00  57.84   52
 68  ω    -74.00 -49.00   0.50    0.10    --  -68.00 -64.00 144.90   50
 69  ω    -71.00 -45.00   0.50    0.10    --  -68.00 -74.00 131.48   52
 70  ω    -87.00 -52.00   0.50    0.80    --  -76.00 -76.00  66.19   70
 71  ω    -85.00 -59.00   0.50    0.80    --  -80.00 -73.00  97.69   52
 72  ω    -85.00 -59.00   0.50    0.80    --  -80.00 -69.00  76.60   52
 73  ω    -88.00 -62.00   0.50    0.80    --  -84.00 -73.00  61.83   52
 74  ω    -91.00 -61.00   0.50    0.80    --  -80.00 -64.00 122.42   60
 75  ω    -88.00 -62.00   0.50    0.80    --  -84.00 -72.00 109.72   52
 76  ω    -91.00 -65.00   0.50    0.80    --  -88.00 -74.00  59.20   52
 77  ω    -84.00 -58.00   0.50    0.80    --  -80.00 -74.00   9.87   52
 78  ω    -97.00 -65.00   0.50    0.80    --  -84.00 -65.00 -55.19   64
 79  ω   -106.00 -79.00   0.50    0.80    --  -96.00 -60.00 -11.27   54
 80  ω   -107.00 -79.00   0.50    0.80    -- -100.00 -73.00 -53.25   56
 81  ω   -112.00 -83.00   0.50    0.80    -- -100.00 -77.00 -30.00   58
 82  ω   -125.00 -80.00   0.50    0.80    -- -100.00 -68.00 -90.41   90
 83  ω   -124.00 -82.00   0.50    0.80    -- -100.00 -71.00-146.41   84
 84  ω   -125.00 -78.00   0.50    0.80    -- -100.00 -74.00-113.15   94
 85  ω   -119.00 -74.00   0.50    0.10    --  -46.62-125.00-180.00   90
 86  ω   -137.00-112.00   0.50    0.10    --  -64.00 -75.00 -47.29   50
 87  ω   -119.00 -23.00   0.50    0.10    --  -46.62 -77.00  30.00  192
 88  ω    -92.00 -66.00   0.50    0.80    --  -88.00 -75.00 132.52   52
 89  ω   -101.00 -66.00   0.50    0.80    --  -84.00 -65.00 140.28   70
 90  ω   -108.00 -76.00   0.50    0.80    -- -100.00 -77.00  60.00   64
 91  ω   -105.00 -77.00   0.50    0.80    -- -100.00 -74.00  71.34   56
 92  ω   -108.00 -82.00   0.50    0.80    -- -100.00 -65.00 112.08   52
 93  ω   -112.00 -77.00   0.50    0.80    -- -100.00 -74.00 160.32   70
 94  ω   -111.00 -79.00   0.50    0.80    -- -100.00 -72.00  99.44   64
 95  ω   -110.00 -78.00   0.50    0.80    -- -100.00 -78.00 137.21   64
 96  ω   -119.00 -23.00   0.50    0.10    --  -46.62 -77.00  90.00  192
 97  ω   -116.00 -76.00   0.50    0.80    -- -100.00 -78.00  -5.10   80
 98  ω   -131.00 -74.00   0.50    0.80    --  -92.00 -64.00  17.55  114
 99  ω   -127.00 -80.00   0.50    0.80    -- -100.00 -72.00 108.96   94
100  ω   -136.00 -78.00   0.50    0.80    -- -100.00 -76.00 142.81  116
101  ω   -146.00-120.00   0.50    0.80    --  -76.00 -72.00  24.43   52
102  ω   -145.00 -80.00   0.50    0.80    -- -100.00 -68.00  -5.44  130
103  ω   -145.00-119.00   0.50    0.80    --  -80.00 -64.00 122.42   52
104  ω   -142.00-116.00   0.50    0.80    -- -100.00 -72.00  99.44   52
105  ω   -145.00 -77.00   0.50    0.80    -- -100.00 -77.00  30.00  136
106  ω   -140.00-114.00   0.50    0.80    -- -100.00 -54.00  15.05   52
107  ω   -153.00-127.00   0.50    0.80    --  -96.00 -60.00 -11.27   52
108  ω   -157.00-113.00   0.50    0.80    -- -100.00 -75.00 -72.26   88
109  ω   -168.00-142.00   0.50    0.80    -- -100.00 -79.00-130.44   52
110  ω   -156.00 -78.00   0.50    0.80    -- -100.00 -72.00-168.47  156
111  ω   -163.00-138.00   0.50    0.80    -- -100.00 -73.00 -53.25   50
112  ω   -165.00-139.00   0.50    0.80    -- -100.00 -77.00 -30.00   52
113  ω   -170.00-144.00   0.50    0.80    -- -100.00 -68.00 -90.41   52
114  ω   -173.00-131.00   0.50    0.80    -- -100.00 -74.00-113.15   84
115  ω   -173.00-140.00   0.50    0.80    -- -100.00 -77.00-120.00   66
116  ω   -170.00 -76.00   0.50    0.80    -- -100.00 -77.00-150.00  188
117  ω   -169.00 -77.00   0.50    0.80    -- -100.00 -76.00 -24.66  184
118  ω   -164.00-138.00   0.50    0.80    -- -100.00 -77.00  60.00   52
119  ω   -173.00 -86.00   0.50    0.80    -- -100.00-102.00  34.00  174
120  ω   -167.00 -81.00   0.50    0.80    -- -100.00 -65.00 172.23  172
121  ω   -173.00-124.00   0.50    0.80    -- -100.00 -65.00 112.08   98
122  ω   -173.00 -81.00   0.50    0.80    -- -100.00 -72.00  91.04  184
123  ω   -171.00-132.00   0.50    0.80    -- -100.00 -74.00 160.32   78
124  ω   -173.00-126.00   0.50    0.80    -- -100.00 -78.00 137.21   94
125  ω   -173.00 -76.00   0.50    0.80    -- -100.00 -77.00  53.55  194
126  ω   -169.00 -79.00   0.50    0.80    -- -100.00 -72.00-103.46  180
127  ω   -162.00-130.00   0.50    0.80    -- -100.00 -15.00 -90.00   64
128  ω   -172.00-100.00   0.50    0.80    -- -100.00 -49.00  59.98  144
129  ω    -82.00  13.00   0.50    0.10    --  -46.62 102.00 137.00  190
130  ω   -106.00 -27.00   0.50    0.80    -- -100.00 102.00 137.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1589974000
_diffrn_orient_matrix_UB_12      -0.0350506000
_diffrn_orient_matrix_UB_13      -0.0105728000
_diffrn_orient_matrix_UB_21      -0.0126448000
_diffrn_orient_matrix_UB_22      -0.0989613000
_diffrn_orient_matrix_UB_23      -0.1425815000
_diffrn_orient_matrix_UB_31      -0.0024419000
_diffrn_orient_matrix_UB_32      -0.1198068000
_diffrn_orient_matrix_UB_33      0.0407790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3918
_reflns_number_total             4553
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.037
_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)+(0.0987P)²+0.2025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-H3
 0.91 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C20(H20), C24(H24), C11(H11), C19(H19), C18(H18), C26(H26),
 C17(H17), C8(H8), C27(H27), C10(H10), C9(H9)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;
_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
O14 O 0.73232(9) 0.48855(10) 0.18687(9) 0.0238(2) Uani 1 1 d . . . . .
O6 O 0.57140(10) 0.18747(11) 0.31826(10) 0.0297(3) Uani 1 1 d . . . . .
O30 O 1.01698(10) 0.73028(11) 0.69430(9) 0.0295(3) Uani 1 1 d . . . . .
O34 O 0.73210(11) 0.28898(11) 0.48947(10) 0.0312(3) Uani 1 1 d . . . . .
N29 N 0.93181(12) 0.88427(13) 0.64434(11) 0.0272(3) Uani 1 1 d . . . . .
C4 C 0.72892(14) 0.41127(14) 0.35679(13) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.67811(13) 0.39752(14) 0.23922(13) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.56125(14) 0.28376(14) 0.15970(13) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.84478(13) 0.53493(14) 0.44043(13) 0.0229(3) Uani 1 1 d D . . . .
C5 C 0.68197(14) 0.29719(15) 0.39569(14) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.92568(13) 0.59175(14) 0.35464(13) 0.0230(3) Uani 1 1 d . . . . .
H2 H 1.018013 0.642430 0.383544 0.028 Uiso 1 1 calc R U . . .
C23 C 0.73640(14) 0.74101(15) 0.50186(13) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.86921(13) 0.57172(14) 0.23884(13) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.85315(15) 0.63829(15) 0.05209(13) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.757171 0.613189 0.046432 0.032 Uiso 1 1 calc R U . . .
C20 C 1.07789(14) 0.66603(14) 0.15510(13) 0.0250(3) Uani 1 1 d . . . . .
H20 H 1.133044 0.659575 0.218701 0.030 Uiso 1 1 calc R U . . .
C7 C 0.50951(14) 0.18266(15) 0.20620(14) 0.0271(3) Uani 1 1 d . . . . .
C24 C 0.62045(14) 0.71008(15) 0.41615(13) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.565731 0.619138 0.374624 0.030 Uiso 1 1 calc R U . . .
C21 C 0.92967(14) 0.75642(15) 0.63737(13) 0.0249(3) Uani 1 1 d . . . . .
C25 C 0.58446(14) 0.81523(16) 0.39118(13) 0.0277(3) Uani 1 1 d . . . . .
C15 C 0.93373(14) 0.62619(14) 0.14772(13) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.79826(13) 0.65105(14) 0.54757(13) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.49516(15) 0.27128(16) 0.04339(14) 0.0283(3) Uani 1 1 d . . . . .
H11 H 0.528584 0.337425 0.010797 0.034 Uiso 1 1 calc R U . . .
C19 C 1.13903(15) 0.71506(15) 0.06819(14) 0.0279(3) Uani 1 1 d . . . . .
H19 H 1.235004 0.741745 0.074141 0.034 Uiso 1 1 calc R U . . .
C18 C 1.05814(16) 0.72463(15) -0.02765(14) 0.0292(3) Uani 1 1 d . . . . .
H18 H 1.099448 0.755745 -0.086937 0.035 Uiso 1 1 calc R U . . .
C26 C 0.66703(16) 0.95070(16) 0.45631(15) 0.0305(3) Uani 1 1 d . . . . .
H26 H 0.643204 1.020917 0.440961 0.037 Uiso 1 1 calc R U . . .
C28 C 0.81770(14) 0.87786(15) 0.56431(13) 0.0259(3) Uani 1 1 d . . . . .
C17 C 0.91547(16) 0.68749(15) -0.03432(14) 0.0292(3) Uani 1 1 d . . . . .
H17 H 0.860965 0.695601 -0.097276 0.035 Uiso 1 1 calc R U . . .
C8 C 0.39307(15) 0.07287(16) 0.14078(16) 0.0330(3) Uani 1 1 d . . . . .
H8 H 0.358492 0.007041 0.173467 0.040 Uiso 1 1 calc R U . . .
C27 C 0.78459(16) 0.98437(16) 0.54403(15) 0.0307(3) Uani 1 1 d . . . . .
H27 H 0.838649 1.075362 0.587244 0.037 Uiso 1 1 calc R U . . .
C32 C 0.70468(14) 0.59282(15) 0.62939(13) 0.0262(3) Uani 1 1 d . . . . .
H32A H 0.618704 0.532387 0.576924 0.039 Uiso 1 1 calc R U . . .
H32B H 0.686907 0.667631 0.700279 0.039 Uiso 1 1 calc R U . . .
H32C H 0.750072 0.542122 0.661990 0.039 Uiso 1 1 calc R U . . .
C10 C 0.38067(16) 0.16133(17) -0.02314(16) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.337779 0.152875 -0.100896 0.041 Uiso 1 1 calc R U . . .
C9 C 0.32937(16) 0.06299(17) 0.02625(17) 0.0361(4) Uani 1 1 d . . . . .
H9 H 0.251355 -0.010169 -0.018329 0.043 Uiso 1 1 calc R U . . .
C33 C 0.45760(16) 0.78164(18) 0.29853(15) 0.0329(3) Uani 1 1 d . . . . .
H33A H 0.448774 0.695528 0.226568 0.049 Uiso 1 1 calc R U . . .
H33B H 0.465622 0.853786 0.268322 0.049 Uiso 1 1 calc R U . . .
H33C H 0.377284 0.774130 0.341456 0.049 Uiso 1 1 calc R U . . .
C31 C 1.03582(16) 1.00991(17) 0.72626(16) 0.0351(4) Uani 1 1 d . . . . .
H31A H 0.995403 1.064229 0.795985 0.053 Uiso 1 1 calc R U . . .
H31B H 1.070834 1.061904 0.676727 0.053 Uiso 1 1 calc R U . . .
H31C H 1.110280 0.987035 0.760471 0.053 Uiso 1 1 calc R U . . .
H3 H 0.8993(16) 0.5045(17) 0.4849(15) 0.029(4) Uiso 1 1 d D . . . .


_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
O14 C13 1.3584(17) . ?
O14 C1 1.4107(16) . ?
O6 C5 1.3840(18) . ?
O6 C7 1.3731(18) . ?
O30 C21 1.2237(17) . ?
O34 C5 1.2055(18) . ?
N29 C21 1.3614(19) . ?
N29 C28 1.4107(18) . ?
N29 C31 1.4456(19) . ?
C4 C13 1.351(2) . ?
C4 C3 1.5000(19) . ?
C4 C5 1.454(2) . ?
C13 C12 1.446(2) . ?
C12 C7 1.396(2) . ?
C12 C11 1.400(2) . ?
C3 C2 1.5042(19) . ?
C3 C22 1.5643(18) . ?
C3 H3 0.930(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.3281(19) . ?
C23 C24 1.3782(19) . ?
C23 C22 1.5133(19) . ?
C23 C28 1.396(2) . ?
C1 C15 1.4732(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.3983(19) . ?
C16 C17 1.386(2) . ?
C20 H20 0.9300 . ?
C20 C15 1.3985(19) . ?
C20 C19 1.386(2) . ?
C7 C8 1.389(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(2) . ?
C21 C22 1.5401(19) . ?
C25 C26 1.392(2) . ?
C25 C33 1.501(2) . ?
C22 C32 1.5392(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(2) . ?
C28 C27 1.380(2) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(2) . ?
C27 H27 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.393(2) . ?
C9 H9 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C13 O14 C1 116.14(10) . . ?
C7 O6 C5 121.99(11) . . ?
C21 N29 C28 111.13(12) . . ?
C21 N29 C31 123.97(12) . . ?
C28 N29 C31 124.88(13) . . ?
C13 C4 C3 120.78(12) . . ?
C13 C4 C5 119.24(13) . . ?
C5 C4 C3 119.57(12) . . ?
O14 C13 C12 115.07(12) . . ?
C4 C13 O14 122.91(12) . . ?
C4 C13 C12 122.01(13) . . ?
C7 C12 C13 116.59(13) . . ?
C7 C12 C11 118.72(13) . . ?
C11 C12 C13 124.66(13) . . ?
C4 C3 C2 108.25(11) . . ?
C4 C3 C22 114.80(11) . . ?
C4 C3 H3 106.9(11) . . ?
C2 C3 C22 110.49(11) . . ?
C2 C3 H3 111.2(11) . . ?
C22 C3 H3 105.1(11) . . ?
O6 C5 C4 117.69(12) . . ?
O34 C5 O6 116.75(13) . . ?
O34 C5 C4 125.55(14) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 C3 121.97(12) . . ?
C1 C2 H2 119.0 . . ?
C24 C23 C22 131.73(13) . . ?
C24 C23 C28 119.51(13) . . ?
C28 C23 C22 108.76(12) . . ?
O14 C1 C15 110.86(11) . . ?
C2 C1 O14 121.39(12) . . ?
C2 C1 C15 127.74(12) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.40(13) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C15 120.38(13) . . ?
O6 C7 C12 121.53(13) . . ?
O6 C7 C8 117.22(13) . . ?
C8 C7 C12 121.26(14) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.35(14) . . ?
C25 C24 H24 119.8 . . ?
O30 C21 N29 125.52(13) . . ?
O30 C21 C22 125.88(13) . . ?
N29 C21 C22 108.60(12) . . ?
C24 C25 C33 120.33(14) . . ?
C26 C25 C24 118.56(13) . . ?
C26 C25 C33 121.09(13) . . ?
C16 C15 C1 121.14(12) . . ?
C16 C15 C20 118.70(13) . . ?
C20 C15 C1 120.15(12) . . ?
C23 C22 C3 115.62(11) . . ?
C23 C22 C21 101.81(11) . . ?
C23 C22 C32 111.72(11) . . ?
C21 C22 C3 107.51(10) . . ?
C32 C22 C3 111.45(11) . . ?
C32 C22 C21 107.93(11) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.34(14) . . ?
C10 C11 H11 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.49(13) . . ?
C18 C19 H19 119.8 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.47(13) . . ?
C17 C18 H18 120.3 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.00(14) . . ?
C27 C26 H26 119.0 . . ?
C23 C28 N29 109.58(12) . . ?
C27 C28 N29 128.52(14) . . ?
C27 C28 C23 121.90(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.54(13) . . ?
C18 C17 H17 119.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.93(15) . . ?
C9 C8 H8 120.5 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.67(14) . . ?
C28 C27 H27 121.2 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.95(15) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.79(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N29 C31 H31A 109.5 . . ?
N29 C31 H31B 109.5 . . ?
N29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O14 C13 C12 C7 175.33(11) . . . . ?
O14 C13 C12 C11 -6.85(19) . . . . ?
O14 C1 C15 C16 23.22(17) . . . . ?
O14 C1 C15 C20 -156.32(12) . . . . ?
O6 C7 C8 C9 -178.79(13) . . . . ?
O30 C21 C22 C3 -55.43(17) . . . . ?
O30 C21 C22 C23 -177.38(13) . . . . ?
O30 C21 C22 C32 64.91(16) . . . . ?
N29 C21 C22 C3 125.35(12) . . . . ?
N29 C21 C22 C23 3.40(13) . . . . ?
N29 C21 C22 C32 -114.31(12) . . . . ?
N29 C28 C27 C26 178.12(13) . . . . ?
C4 C13 C12 C7 -4.63(19) . . . . ?
C4 C13 C12 C11 173.18(13) . . . . ?
C4 C3 C2 C1 25.13(17) . . . . ?
C4 C3 C22 C23 -76.66(15) . . . . ?
C4 C3 C22 C21 170.43(11) . . . . ?
C4 C3 C22 C32 52.34(15) . . . . ?
C13 O14 C1 C2 -20.11(17) . . . . ?
C13 O14 C1 C15 159.06(11) . . . . ?
C13 C4 C3 C2 -25.02(16) . . . . ?
C13 C4 C3 C22 98.93(14) . . . . ?
C13 C4 C5 O6 -9.70(18) . . . . ?
C13 C4 C5 O34 169.50(13) . . . . ?
C13 C12 C7 O6 -3.42(19) . . . . ?
C13 C12 C7 C8 176.58(12) . . . . ?
C13 C12 C11 C10 -177.41(13) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C12 C11 C10 C9 0.8(2) . . . . ?
C3 C4 C13 O14 3.77(19) . . . . ?
C3 C4 C13 C12 -176.27(11) . . . . ?
C3 C4 C5 O6 177.61(11) . . . . ?
C3 C4 C5 O34 -3.2(2) . . . . ?
C3 C2 C1 O14 -4.0(2) . . . . ?
C3 C2 C1 C15 176.98(12) . . . . ?
C5 O6 C7 C12 4.60(19) . . . . ?
C5 O6 C7 C8 -175.41(12) . . . . ?
C5 C4 C13 O14 -168.83(11) . . . . ?
C5 C4 C13 C12 11.13(19) . . . . ?
C5 C4 C3 C2 147.56(12) . . . . ?
C5 C4 C3 C22 -88.50(15) . . . . ?
C2 C3 C22 C23 46.09(15) . . . . ?
C2 C3 C22 C21 -66.82(14) . . . . ?
C2 C3 C22 C32 175.10(11) . . . . ?
C2 C1 C15 C16 -157.67(14) . . . . ?
C2 C1 C15 C20 22.8(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C23 C24 C25 C33 -179.57(12) . . . . ?
C23 C28 C27 C26 -1.1(2) . . . . ?
C1 O14 C13 C4 20.21(17) . . . . ?
C1 O14 C13 C12 -159.76(11) . . . . ?
C20 C19 C18 C17 1.4(2) . . . . ?
C7 O6 C5 O34 -177.33(12) . . . . ?
C7 O6 C5 C4 1.94(18) . . . . ?
C7 C12 C11 C10 0.4(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C24 C23 C22 C3 61.38(19) . . . . ?
C24 C23 C22 C21 177.56(14) . . . . ?
C24 C23 C22 C32 -67.50(18) . . . . ?
C24 C23 C28 N29 -178.55(12) . . . . ?
C24 C23 C28 C27 0.8(2) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C21 N29 C28 C23 0.09(16) . . . . ?
C21 N29 C28 C27 -179.19(14) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C20 C19 C18 -0.3(2) . . . . ?
C22 C3 C2 C1 -101.37(15) . . . . ?
C22 C23 C24 C25 179.33(13) . . . . ?
C22 C23 C28 N29 2.21(15) . . . . ?
C22 C23 C28 C27 -178.45(13) . . . . ?
C11 C12 C7 O6 178.63(12) . . . . ?
C11 C12 C7 C8 -1.4(2) . . . . ?
C11 C10 C9 C8 -0.9(2) . . . . ?
C19 C20 C15 C1 178.87(12) . . . . ?
C19 C20 C15 C16 -0.7(2) . . . . ?
C19 C18 C17 C16 -1.4(2) . . . . ?
C28 N29 C21 O30 178.46(13) . . . . ?
C28 N29 C21 C22 -2.31(15) . . . . ?
C28 C23 C24 C25 0.3(2) . . . . ?
C28 C23 C22 C3 -119.51(13) . . . . ?
C28 C23 C22 C21 -3.33(13) . . . . ?
C28 C23 C22 C32 111.61(13) . . . . ?
C17 C16 C15 C1 -178.86(12) . . . . ?
C17 C16 C15 C20 0.7(2) . . . . ?
C33 C25 C26 C27 179.25(13) . . . . ?
C31 N29 C21 O30 -3.2(2) . . . . ?
C31 N29 C21 C22 176.04(12) . . . . ?
C31 N29 C28 C23 -178.24(13) . . . . ?
C31 N29 C28 C27 2.5(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.773
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_20230504-zmc0751-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2264580'
loop_
_audit_author_name
_audit_author_address
'MC zhang'
;sysu
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H29 N O4'
_chemical_formula_sum            'C34 H29 N O4'
_chemical_formula_weight         515.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5398(3)
_cell_length_b                   10.1848(5)
_cell_length_c                   16.9463(5)
_cell_angle_alpha                95.502(3)
_cell_angle_beta                 95.621(3)
_cell_angle_gamma                113.780(4)
_cell_volume                     1327.39(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5330
_cell_measurement_theta_min      2.6470
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14703
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 101.00   0.50    0.08    --   44.84-150.00  80.00   62
  2  ω    104.00 129.00   0.50    0.16    --  105.85-150.00  80.00   50
  3  ω     72.00  98.00   0.50    0.16    --  105.85-150.00  80.00   52
  4  ω     39.00  65.00   0.50    0.16    --  105.85-150.00  80.00   52
  5  ω     37.00  63.00   0.50    0.16    --  105.85-125.00   0.00   52
  6  ω     71.00 112.00   0.50    0.16    --  105.85-125.00   0.00   82
  7  ω     46.00 111.00   0.50    0.16    --  105.85-125.00 -60.00  130
  8  ω     55.00 111.00   0.50    0.16    --  105.85-125.00 -90.00  112
  9  ω     73.00  98.00   0.50    0.16    --  105.85-123.00-117.00   50
 10  ω     30.00  93.00   0.50    0.08    --   44.84-123.00-117.00  126
 11  ω     81.00 106.00   0.50    0.16    --  105.85 -94.00  60.00   50
 12  ω     33.00  66.00   0.50    0.16    --  105.85 -94.00  60.00   66
 13  ω     38.00  63.00   0.50    0.16    --  105.85 -77.00 120.00   50
 14  ω     71.00 106.00   0.50    0.16    --  105.85 -77.00 120.00   70
 15  ω     45.00  71.00   0.50    0.16    --  105.85 -77.00  60.00   52
 16  ω     34.00  71.00   0.50    0.16    --  105.85 -61.00 -90.00   74
 17  ω     90.00 116.00   0.50    0.16    --  105.85  15.00 -30.00   52
 18  ω    133.00 176.00   0.50    0.16    --  105.85  15.00 -30.00   86
 19  ω     82.00 174.00   0.50    0.16    --  105.85  77.00  30.00  184
 20  ω     89.00 137.00   0.50    0.16    --  105.85  61.00-150.00   96
 21  ω    152.00 177.00   0.50    0.16    --  105.85  61.00-150.00   50
 22  ω     98.00 132.00   0.50    0.16    --  105.85 123.00 -36.00   68
 23  ω     62.00 116.00   0.50    0.08    --   44.84 150.00 125.00  108
 24  ω     91.00 116.00   0.50    0.16    --  105.85 150.00 125.00   50
 25  ω     81.00 125.00   0.50    0.16    --  105.85 125.00 -90.00   88
 26  ω    142.00 175.00   0.50    0.16    --  105.85 125.00 -90.00   66
 27  ω    -24.00  29.00   0.50    0.08    --  -44.84  19.00-120.00  106
 28  ω    -24.00  13.00   0.50    0.08    --  -44.84  19.00-150.00   74
 29  ω    -20.00   6.00   0.50    0.08    --  -44.84  19.00 -60.00   52
 30  ω    -23.00  32.00   0.50    0.08    --  -44.84  19.00 -30.00  110
 31  ω   -110.00 -31.00   0.50    0.16    -- -100.00 123.00 -36.00  158
 32  ω    -57.00 -30.00   0.50    0.08    --  -44.84 123.00 -36.00   54
 33  ω    -72.00 -27.00   0.50    0.16    -- -100.00 150.00 125.00   90
 34  ω   -129.00 -77.00   0.50    0.16    -- -100.00 150.00 125.00  104
 35  ω    -92.00 -67.00   0.50    0.08    --  -44.84 150.00 125.00   50
 36  ω    -66.00 -34.00   0.50    0.16    -- -100.00  77.00 120.00   64
 37  ω    -65.00 -26.00   0.50    0.16    -- -100.00  61.00 120.00   78
 38  ω   -102.00 -74.00   0.50    0.16    -- -100.00  77.00 120.00   56
 39  ω    -79.00 -27.00   0.50    0.16    -- -100.00  77.00 -30.00  104
 40  ω    -69.00 -26.00   0.50    0.16    -- -100.00  61.00-180.00   86
 41  ω   -118.00 -82.00   0.50    0.16    -- -100.00 -30.00-120.00   72
 42  ω   -174.00-130.00   0.50    0.16    -- -100.00 -30.00-120.00   88
 43  ω   -174.00-108.00   0.50    0.16    -- -100.00 -30.00 -30.00  132
 44  ω   -171.00 -82.00   0.50    0.16    -- -100.00 -30.00 120.00  178
 45  ω    -66.00 -28.00   0.50    0.08    --  -44.84 -77.00 -90.00   76
 46  ω   -117.00 -74.00   0.50    0.08    --  -44.84 -77.00 -90.00   86
 47  ω   -147.00-122.00   0.50    0.16    -- -100.00-123.00-117.00   50
 48  ω    -95.00 -57.00   0.50    0.08    --  -44.84-150.00  80.00   76
 49  ω   -135.00-110.00   0.50    0.16    -- -100.00-150.00  80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1847117000
_diffrn_orient_matrix_UB_12      -0.0536598000
_diffrn_orient_matrix_UB_13      0.0214061000
_diffrn_orient_matrix_UB_21      -0.0736240000
_diffrn_orient_matrix_UB_22      -0.0225356000
_diffrn_orient_matrix_UB_23      -0.0893951000
_diffrn_orient_matrix_UB_31      -0.0147533000
_diffrn_orient_matrix_UB_32      -0.1566918000
_diffrn_orient_matrix_UB_33      -0.0091220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4201
_reflns_number_total             4700
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+0.2312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C27(H27A,H27B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2A), C4(H4), C3(H3), C22(H22), C14(H14), C33(H33), C29(H29),
 C18(H18), C15(H15), C30(H30), C31(H31), C32(H32), C25(H25), C16(H16), C23(H23),
  C17(H17), C24(H24)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O3 O 0.74744(14) 0.10999(11) 0.37289(7) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.57113(15) 0.36476(12) 0.50768(7) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.5498 0.3331 0.5512 0.037 Uiso 1 1 calc R U . . .
O1 O 0.55279(14) 0.69310(12) 0.35661(7) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.71730(15) 0.21060(12) 0.26675(7) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.74504(17) 0.73133(14) 0.26754(8) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.73982(19) 0.09644(17) 0.45197(10) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.63143(19) 0.28380(16) 0.46467(9) 0.0209(3) Uani 1 1 d . . . . .
C9 C 0.70477(19) 0.21146(17) 0.33700(10) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.64817(19) 0.30322(16) 0.38672(9) 0.0211(3) Uani 1 1 d . . . . .
C6 C 0.68313(19) 0.18022(16) 0.50116(10) 0.0217(4) Uani 1 1 d . . . . .
C5 C 0.6851(2) 0.16335(17) 0.58244(10) 0.0238(4) Uani 1 1 d . . . . .
H5 H 0.6491 0.2206 0.6175 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6677(2) 0.66874(16) 0.32888(9) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.7917(2) -0.00561(17) 0.48067(11) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.8270 -0.0637 0.4457 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8776(2) 0.58280(17) 0.29936(10) 0.0249(4) Uani 1 1 d . . . . .
C28 C 0.5778(2) 0.78131(18) 0.15285(10) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.59464(19) 0.41314(16) 0.35088(9) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.5128 0.4277 0.3854 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7392(2) 0.06374(17) 0.61190(10) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.7407 0.0534 0.6671 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8714(2) 0.68124(17) 0.24866(10) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.7912(2) -0.02115(17) 0.56082(11) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.8266 -0.0902 0.5811 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2209(2) 0.19467(17) 0.17746(10) 0.0251(4) Uani 1 1 d . . . . .
C11 C 0.4933(2) 0.36356(17) 0.26559(9) 0.0238(4) Uani 1 1 d . . . . .
H11A H 0.5733 0.3598 0.2278 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4509 0.4369 0.2516 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8395(2) 0.62814(17) 0.44366(10) 0.0258(4) Uani 1 1 d . . . . .
H20A H 0.9265 0.7276 0.4458 0.039 Uiso 1 1 calc R U . . .
H20B H 0.8961 0.5675 0.4621 0.039 Uiso 1 1 calc R U . . .
H20C H 0.7541 0.6280 0.4783 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7483(2) 0.56739(16) 0.35696(9) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.9995(2) 0.52676(18) 0.29435(11) 0.0300(4) Uani 1 1 d . . . . .
H22 H 1.0081 0.4617 0.3293 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0605(2) 0.20018(17) 0.17845(10) 0.0271(4) Uani 1 1 d . . . . .
H14 H 0.0196 0.2074 0.2281 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5082(2) 0.63620(18) 0.11826(10) 0.0273(4) Uani 1 1 d . . . . .
H33 H 0.5421 0.5696 0.1427 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5281(2) 0.87786(18) 0.11591(11) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.5744 0.9770 0.1392 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7059(2) 0.83948(18) 0.22997(10) 0.0278(4) Uani 1 1 d . . . . .
H27A H 0.8152 0.9142 0.2185 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6594 0.8879 0.2688 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2763(2) 0.18169(18) 0.10332(11) 0.0296(4) Uani 1 1 d . . . . .
H18 H 0.3841 0.1758 0.1013 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0400(2) 0.19525(19) 0.10774(11) 0.0314(4) Uani 1 1 d . . . . .
H15 H -0.1491 0.1988 0.1094 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3384(2) 0.21477(18) 0.25407(10) 0.0271(4) Uani 1 1 d . . . . .
H12A H 0.3802 0.1371 0.2521 0.033 Uiso 1 1 calc R U . . .
H12B H 0.2736 0.2080 0.3000 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4116(2) 0.83015(19) 0.04527(11) 0.0319(4) Uani 1 1 d . . . . .
H30 H 0.3795 0.8970 0.0201 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3416(2) 0.6852(2) 0.01111(11) 0.0321(4) Uani 1 1 d . . . . .
H31 H 0.2616 0.6525 -0.0372 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3895(2) 0.5884(2) 0.04812(11) 0.0311(4) Uani 1 1 d . . . . .
H32 H 0.3408 0.4889 0.0254 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9791(2) 0.7227(2) 0.19117(11) 0.0335(4) Uani 1 1 d . . . . .
H25 H 0.9714 0.7887 0.1566 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0175(2) 0.18523(19) 0.03520(11) 0.0336(4) Uani 1 1 d . . . . .
H16 H -0.0507 0.1837 -0.0130 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1102(2) 0.5674(2) 0.23693(12) 0.0361(4) Uani 1 1 d . . . . .
H23 H 1.1939 0.5288 0.2326 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1761(2) 0.17733(19) 0.03279(11) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.2155 0.1690 -0.0172 0.040 Uiso 1 1 calc R U . . .
C24 C 1.0992(2) 0.6632(2) 0.18628(12) 0.0381(5) Uani 1 1 d . . . . .
H24 H 1.1752 0.6888 0.1474 0.046 Uiso 1 1 calc R U . . .


_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
O3 C1 1.366(2) . ?
O3 C9 1.3969(19) . ?
O2 H2 0.8400 . ?
O2 C7 1.3330(19) . ?
O1 C34 1.2285(19) . ?
O4 C9 1.205(2) . ?
N1 C34 1.358(2) . ?
N1 C26 1.417(2) . ?
N1 C27 1.456(2) . ?
C1 C6 1.390(2) . ?
C1 C2 1.393(2) . ?
C7 C8 1.367(2) . ?
C7 C6 1.462(2) . ?
C9 C8 1.453(2) . ?
C8 C10 1.523(2) . ?
C6 C5 1.404(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(2) . ?
C34 C19 1.539(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(3) . ?
C21 C26 1.395(2) . ?
C21 C19 1.516(2) . ?
C21 C22 1.380(2) . ?
C28 C33 1.392(2) . ?
C28 C29 1.393(2) . ?
C28 C27 1.518(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(2) . ?
C10 C19 1.575(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(3) . ?
C26 C25 1.384(2) . ?
C3 H3 0.9500 . ?
C13 C14 1.394(2) . ?
C13 C18 1.398(2) . ?
C13 C12 1.504(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.537(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?

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 O3 C9 122.46(12) . . ?
C7 O2 H2 109.5 . . ?
C34 N1 C26 110.62(13) . . ?
C34 N1 C27 123.50(14) . . ?
C26 N1 C27 125.82(13) . . ?
O3 C1 C6 121.66(14) . . ?
O3 C1 C2 116.50(14) . . ?
C6 C1 C2 121.83(15) . . ?
O2 C7 C8 118.38(14) . . ?
O2 C7 C6 120.45(13) . . ?
C8 C7 C6 121.14(14) . . ?
O3 C9 C8 117.62(13) . . ?
O4 C9 O3 114.99(14) . . ?
O4 C9 C8 127.38(15) . . ?
C7 C8 C9 119.72(14) . . ?
C7 C8 C10 119.74(14) . . ?
C9 C8 C10 120.38(13) . . ?
C1 C6 C7 117.21(14) . . ?
C1 C6 C5 118.10(14) . . ?
C5 C6 C7 124.66(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.51(15) . . ?
C4 C5 H5 119.7 . . ?
O1 C34 N1 123.72(15) . . ?
O1 C34 C19 126.92(14) . . ?
N1 C34 C19 109.35(13) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.00(15) . . ?
C3 C2 H2A 120.5 . . ?
C26 C21 C19 109.01(14) . . ?
C22 C21 C26 119.22(15) . . ?
C22 C21 C19 131.57(16) . . ?
C33 C28 C29 119.19(16) . . ?
C33 C28 C27 122.64(15) . . ?
C29 C28 C27 118.16(15) . . ?
C8 C10 H10 105.4 . . ?
C8 C10 C11 115.74(13) . . ?
C8 C10 C19 113.51(12) . . ?
C11 C10 H10 105.4 . . ?
C11 C10 C19 110.46(12) . . ?
C19 C10 H10 105.4 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.11(15) . . ?
C3 C4 H4 119.9 . . ?
C21 C26 N1 109.62(14) . . ?
C25 C26 N1 127.44(16) . . ?
C25 C26 C21 122.92(16) . . ?
C2 C3 C4 120.42(15) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C14 C13 C18 118.24(16) . . ?
C14 C13 C12 121.17(15) . . ?
C18 C13 C12 120.39(15) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.31(13) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C34 C19 C10 106.51(12) . . ?
C21 C19 C34 101.38(12) . . ?
C21 C19 C10 116.68(13) . . ?
C21 C19 C20 111.40(13) . . ?
C20 C19 C34 108.01(13) . . ?
C20 C19 C10 111.85(12) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.89(17) . . ?
C23 C22 H22 120.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.82(15) . . ?
C15 C14 H14 119.6 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.20(16) . . ?
C32 C33 H33 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.40(16) . . ?
C30 C29 H29 119.8 . . ?
N1 C27 C28 115.23(13) . . ?
N1 C27 H27A 108.5 . . ?
N1 C27 H27B 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.88(16) . . ?
C17 C18 H18 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.38(16) . . ?
C16 C15 H15 119.8 . . ?
C13 C12 C11 109.97(13) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.32(16) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.45(16) . . ?
C32 C31 H31 120.3 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.43(16) . . ?
C31 C32 H32 119.8 . . ?
C26 C25 H25 121.5 . . ?
C26 C25 C24 116.91(18) . . ?
C24 C25 H25 121.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.70(17) . . ?
C17 C16 H16 120.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.76(17) . . ?
C24 C23 H23 119.6 . . ?
C18 C17 C16 119.97(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.27(17) . . ?
C23 C24 H24 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C6 C7 0.1(2) . . . . ?
O3 C1 C6 C5 -177.74(13) . . . . ?
O3 C1 C2 C3 178.24(13) . . . . ?
O3 C9 C8 C7 -2.8(2) . . . . ?
O3 C9 C8 C10 -178.22(12) . . . . ?
O2 C7 C8 C9 -176.75(13) . . . . ?
O2 C7 C8 C10 -1.3(2) . . . . ?
O2 C7 C6 C1 178.10(13) . . . . ?
O2 C7 C6 C5 -4.2(2) . . . . ?
O1 C34 C19 C21 179.27(15) . . . . ?
O1 C34 C19 C10 56.8(2) . . . . ?
O1 C34 C19 C20 -63.5(2) . . . . ?
O4 C9 C8 C7 176.01(15) . . . . ?
O4 C9 C8 C10 0.6(2) . . . . ?
N1 C34 C19 C21 -1.45(16) . . . . ?
N1 C34 C19 C10 -123.96(13) . . . . ?
N1 C34 C19 C20 115.73(14) . . . . ?
N1 C26 C25 C24 176.97(16) . . . . ?
C1 O3 C9 O4 -179.84(13) . . . . ?
C1 O3 C9 C8 -0.9(2) . . . . ?
C1 C6 C5 C4 -1.2(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C7 C8 C10 C11 -137.18(14) . . . . ?
C7 C8 C10 C19 93.55(16) . . . . ?
C7 C6 C5 C4 -178.86(13) . . . . ?
C9 O3 C1 C6 2.2(2) . . . . ?
C9 O3 C1 C2 -177.81(12) . . . . ?
C9 C8 C10 C11 38.26(19) . . . . ?
C9 C8 C10 C19 -91.00(16) . . . . ?
C8 C7 C6 C1 -3.8(2) . . . . ?
C8 C7 C6 C5 173.88(14) . . . . ?
C8 C10 C11 C12 50.26(19) . . . . ?
C8 C10 C19 C34 -172.52(12) . . . . ?
C8 C10 C19 C21 75.19(17) . . . . ?
C8 C10 C19 C20 -54.72(17) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C6 C7 C8 C9 5.1(2) . . . . ?
C6 C7 C8 C10 -179.40(12) . . . . ?
C6 C5 C4 C3 -0.3(2) . . . . ?
C5 C4 C3 C2 0.9(2) . . . . ?
C34 N1 C26 C21 -0.15(18) . . . . ?
C34 N1 C26 C25 -178.42(16) . . . . ?
C34 N1 C27 C28 -97.60(18) . . . . ?
C2 C1 C6 C7 -179.88(13) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C21 C26 C25 C24 -1.1(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C28 C33 C32 C31 1.2(3) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C10 C11 C12 C13 164.39(14) . . . . ?
C26 N1 C34 O1 -179.64(14) . . . . ?
C26 N1 C34 C19 1.06(17) . . . . ?
C26 N1 C27 C28 85.24(19) . . . . ?
C26 C21 C19 C34 1.35(16) . . . . ?
C26 C21 C19 C10 116.54(15) . . . . ?
C26 C21 C19 C20 -113.34(15) . . . . ?
C26 C21 C22 C23 -1.8(2) . . . . ?
C26 C25 C24 C23 -0.2(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C18 C17 C16 -0.3(3) . . . . ?
C11 C10 C19 C34 55.59(16) . . . . ?
C11 C10 C19 C21 -56.70(18) . . . . ?
C11 C10 C19 C20 173.38(13) . . . . ?
C19 C21 C26 N1 -0.83(18) . . . . ?
C19 C21 C26 C25 177.52(15) . . . . ?
C19 C21 C22 C23 -176.00(16) . . . . ?
C19 C10 C11 C12 -179.01(13) . . . . ?
C22 C21 C26 N1 -176.27(14) . . . . ?
C22 C21 C26 C25 2.1(2) . . . . ?
C22 C21 C19 C34 176.03(17) . . . . ?
C22 C21 C19 C10 -68.8(2) . . . . ?
C22 C21 C19 C20 61.3(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
C14 C13 C12 C11 -107.47(17) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C33 C28 C29 C30 -0.4(2) . . . . ?
C33 C28 C27 N1 -2.8(2) . . . . ?
C29 C28 C33 C32 -0.6(2) . . . . ?
C29 C28 C27 N1 176.90(13) . . . . ?
C29 C30 C31 C32 -0.1(2) . . . . ?
C27 N1 C34 O1 2.8(2) . . . . ?
C27 N1 C34 C19 -176.48(13) . . . . ?
C27 N1 C26 C21 177.31(14) . . . . ?
C27 N1 C26 C25 -0.9(3) . . . . ?
C27 C28 C33 C32 179.10(15) . . . . ?
C27 C28 C29 C30 179.90(15) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C18 C13 C12 C11 67.3(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C12 C13 C14 C15 173.87(15) . . . . ?
C12 C13 C18 C17 -173.67(15) . . . . ?
C30 C31 C32 C33 -0.9(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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.085
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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_20230504-zmc-0755-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2269933'
loop_
_audit_author_name
_audit_author_address
'MC zhang'
;sysu
China
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H25 Br O6)'
_chemical_formula_sum            'C68 H50 Br2 O12'
_chemical_formula_weight         1218.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
Br Br -0.6763 1.2805 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6733(3)
_cell_length_b                   17.8722(4)
_cell_length_c                   19.6955(5)
_cell_angle_alpha                66.991(2)
_cell_angle_beta                 86.552(2)
_cell_angle_gamma                87.993(2)
_cell_volume                     2804.82(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18927
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3150
_cell_measurement_theta_min      2.4260
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29802
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 107.00   0.50    0.22    --  105.85 -77.00-120.00   74
  2  ω     82.00 107.00   0.50    0.22    --  105.85 -77.00   0.00   50
  3  ω     33.00  62.00   0.50    0.22    --  105.85 -77.00   0.00   58
  4  ω     47.00  73.00   0.50    0.22    --  105.85 -61.00 150.00   52
  5  ω     33.00  81.00   0.50    0.22    --  105.85 -77.00 120.00   96
  6  ω     42.00  67.00   0.50    0.22    --  105.85 -61.00  60.00   50
  7  ω     -6.00  19.00   0.50    0.06    --   44.84 -27.00  68.00   50
  8  ω     33.00  70.00   0.50    0.22    --  105.85 -61.00-120.00   74
  9  ω     42.00  72.00   0.50    0.22    --  105.85 -61.00-150.00   60
 10  ω     20.00  72.00   0.50    0.06    --   44.84-125.00 -60.00  104
 11  ω     54.00  94.00   0.50    0.06    --   44.84-125.00 -30.00   80
 12  ω     58.00 112.00   0.50    0.22    --  105.85-125.00  90.00  108
 13  ω     68.00 112.00   0.50    0.22    --  105.85-125.00 150.00   88
 14  ω     80.00 112.00   0.50    0.22    --  105.85-125.00 -90.00   64
 15  ω     57.00 111.00   0.50    0.22    --  105.85-125.00-120.00  108
 16  ω     37.00  78.00   0.50    0.22    --  105.85-125.00-150.00   82
 17  ω     83.00 108.00   0.50    0.22    --  105.85-125.00-150.00   50
 18  ω     33.00 104.00   0.50    0.22    --  105.85 -94.00-120.00  142
 19  ω     45.00 105.00   0.50    0.22    --  105.85 -94.00 -30.00  120
 20  ω     87.00 112.00   0.50    0.22    --  105.85-125.00  30.00   50
 21  ω     35.00  93.00   0.50    0.22    --  105.85 -94.00  30.00  116
 22  ω     49.00 121.00   0.50    0.06    --   44.84  27.00-129.00  144
 23  ω     98.00 167.00   0.50    0.22    --  105.85  30.00-180.00  138
 24  ω     96.00 177.00   0.50    0.22    --  105.85  27.00-129.00  162
 25  ω     88.00 175.00   0.50    0.22    --  105.85  61.00 -90.00  174
 26  ω     88.00 138.00   0.50    0.22    --  105.85  61.00 -60.00  100
 27  ω    -23.00  18.00   0.50    0.06    --  -44.84  19.00  30.00   82
 28  ω    -23.00  33.00   0.50    0.06    --  -44.84  19.00-180.00  112
 29  ω    -30.00  31.00   0.50    0.06    --  -44.84  27.00-129.00  122
 30  ω    -18.00   8.00   0.50    0.06    --  -44.84  19.00 -30.00   52
 31  ω    -66.00 -36.00   0.50    0.06    --  -44.84  77.00  90.00   60
 32  ω    -61.00 -35.00   0.50    0.22    -- -100.00  61.00  60.00   52
 33  ω    -54.00 -29.00   0.50    0.22    -- -100.00 125.00 120.00   50
 34  ω   -103.00 -77.00   0.50    0.22    -- -100.00 125.00 120.00   52
 35  ω    -70.00 -29.00   0.50    0.22    -- -100.00 125.00  60.00   82
 36  ω    -62.00 -30.00   0.50    0.22    -- -100.00 125.00 -60.00   64
 37  ω   -107.00 -76.00   0.50    0.22    -- -100.00 125.00 -60.00   62
 38  ω    -69.00 -44.00   0.50    0.22    -- -100.00  61.00 120.00   50
 39  ω   -156.00-127.00   0.50    0.22    -- -100.00 -30.00  30.00   58
 40  ω   -174.00-144.00   0.50    0.22    -- -100.00 -27.00  68.00   60
 41  ω   -117.00 -85.00   0.50    0.22    -- -100.00 -30.00  30.00   64
 42  ω   -123.00 -84.00   0.50    0.22    -- -100.00 -27.00  68.00   78
 43  ω   -121.00 -27.00   0.50    0.06    --  -44.84 -27.00  68.00  188
 44  ω   -103.00 -76.00   0.50    0.22    -- -100.00 -15.00 -60.00   54
 45  ω   -175.00-111.00   0.50    0.22    -- -100.00 -15.00 -60.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1604991000
_diffrn_orient_matrix_UB_12      -0.0380562000
_diffrn_orient_matrix_UB_13      0.0263665000
_diffrn_orient_matrix_UB_21      0.0546478000
_diffrn_orient_matrix_UB_22      -0.0752183000
_diffrn_orient_matrix_UB_23      -0.0151661000
_diffrn_orient_matrix_UB_31      0.0540604000
_diffrn_orient_matrix_UB_32      -0.0408111000
_diffrn_orient_matrix_UB_33      0.0794662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8568
_reflns_number_total             9853
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+16.1041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.713229
 0.286771
2. 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
3.a Ternary CH refined with riding coordinates:
 C17(H17), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C62(H62a,H62b), C7(H7a,H7b)
3.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C14(H14), C13(H13), C61(H61), C12(H12), C35(H35), C38(H38),
 C10(H10), C37(H37), C21(H21), C48(H48), C59(H59), C65(H65), C22(H22), C11(H11),
  C36(H36), C58(H58), C24(H24), C1(H1a), C4(H4), C60(H60), C64(H64), C34(H34),
 C50(H50), C2(H2), C51(H51), C57(H57), C30(H30), C49(H49), C5(H5), C23(H23),
 C33(H33), C31(H31), C67(H67), C68(H68), C32(H32)
3.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C43(H43a,H43b,H43c)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O9(H9)
;
_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
Br1 Br -0.06824(8) 1.15338(3) 0.13294(3) 0.0348(2) Uani 1 1 d . . . . .
Br2 Br 0.46869(8) -0.16891(3) 0.37036(4) 0.0360(2) Uani 1 1 d . . . . .
O6 O 0.0577(4) 0.7567(2) 0.20094(18) 0.0180(7) Uani 1 1 d . . . . .
O4 O 0.1001(4) 0.5407(2) 0.25714(19) 0.0221(8) Uani 1 1 d . . . . .
O11 O 0.4394(4) 0.4195(2) 0.46945(19) 0.0210(7) Uani 1 1 d . . . . .
O2 O -0.0441(4) 0.5627(2) 0.04848(19) 0.0206(7) Uani 1 1 d . . . . .
O12 O 0.5907(4) 0.2255(2) 0.31346(18) 0.0193(7) Uani 1 1 d . . . . .
O1 O -0.1496(4) 0.7547(2) 0.1100(2) 0.0218(8) Uani 1 1 d . . . . .
H1 H -0.0812 0.7630 0.1346 0.033 Uiso 1 1 calc R U . . .
O3 O 0.1967(4) 0.5567(2) 0.0800(2) 0.0269(8) Uani 1 1 d . . . . .
O9 O 0.3646(4) 0.2283(2) 0.4087(2) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.4390 0.2186 0.3838 0.036 Uiso 1 1 calc R U . . .
O8 O 0.6145(4) 0.4423(2) 0.25421(19) 0.0222(8) Uani 1 1 d . . . . .
O10 O 0.6850(4) 0.4261(2) 0.4324(2) 0.0259(8) Uani 1 1 d . . . . .
O5 O -0.0927(4) 0.6155(2) 0.2813(2) 0.0290(9) Uani 1 1 d . . . . .
O7 O 0.4349(4) 0.3649(2) 0.2358(2) 0.0276(8) Uani 1 1 d . . . . .
C39 C 0.8305(6) 0.3546(3) 0.1807(3) 0.0236(11) Uani 1 1 d . . . . .
H39 H 0.7401 0.3793 0.1557 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8196(6) 0.3094(3) 0.2563(3) 0.0183(10) Uani 1 1 d . . . . .
C42 C 0.5559(6) 0.3722(3) 0.2587(3) 0.0191(10) Uani 1 1 d . . . . .
C18 C 0.0366(6) 0.6549(3) 0.1028(3) 0.0175(10) Uani 1 1 d . . . . .
C27 C 0.2223(6) 0.7627(3) 0.0801(3) 0.0178(10) Uani 1 1 d . . . . .
C14 C 0.2952(6) 0.6230(3) 0.3278(3) 0.0217(11) Uani 1 1 d . . . . .
H14 H 0.2068 0.5930 0.3535 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4295(7) 0.6151(3) 0.3650(3) 0.0244(11) Uani 1 1 d . . . . .
H13 H 0.4317 0.5808 0.4159 0.029 Uiso 1 1 calc R U . . .
C61 C 0.9278(6) 0.0854(3) 0.5843(3) 0.0214(10) Uani 1 1 d . . . . .
H61 H 0.9592 0.1363 0.5832 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2870(6) 0.6744(3) 0.2533(3) 0.0187(10) Uani 1 1 d . . . . .
C17 C 0.1714(6) 0.6823(3) 0.1329(3) 0.0172(10) Uani 1 1 d . . . . .
H17 H 0.2588 0.6434 0.1357 0.021 Uiso 1 1 calc R U . . .
C19 C 0.0718(6) 0.5893(3) 0.0778(3) 0.0202(10) Uani 1 1 d . . . . .
C53 C 0.5625(6) 0.3937(3) 0.4366(3) 0.0191(10) Uani 1 1 d . . . . .
C45 C 0.5379(6) 0.3281(3) 0.4120(3) 0.0176(10) Uani 1 1 d . . . . .
C52 C 0.2968(6) 0.3852(3) 0.4802(3) 0.0201(10) Uani 1 1 d . . . . .
C25 C -0.2234(6) 0.6659(3) 0.0565(3) 0.0182(10) Uani 1 1 d . . . . .
C54 C 0.7346(6) 0.2209(3) 0.4312(3) 0.0175(10) Uani 1 1 d . . . . .
C20 C -0.1877(6) 0.5999(3) 0.0370(3) 0.0192(10) Uani 1 1 d . . . . .
C12 C 0.5604(6) 0.6570(3) 0.3281(3) 0.0238(11) Uani 1 1 d . . . . .
H12 H 0.6536 0.6503 0.3529 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9544(6) 0.2724(3) 0.2912(3) 0.0205(10) Uani 1 1 d . . . . .
H35 H 0.9493 0.2401 0.3427 0.025 Uiso 1 1 calc R U . . .
C47 C 0.2703(6) 0.3203(3) 0.4600(3) 0.0188(10) Uani 1 1 d . . . . .
C46 C 0.3984(6) 0.2918(3) 0.4249(3) 0.0181(10) Uani 1 1 d . . . . .
C38 C 0.9723(7) 0.3644(3) 0.1406(3) 0.0275(12) Uani 1 1 d . . . . .
H38 H 0.9781 0.3955 0.0889 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2964(6) 0.9116(3) -0.0097(3) 0.0198(10) Uani 1 1 d . . . . .
C10 C 0.4191(6) 0.7181(3) 0.2173(3) 0.0218(11) Uani 1 1 d . . . . .
H10 H 0.4165 0.7545 0.1671 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0322(6) 0.6096(3) 0.2555(3) 0.0185(10) Uani 1 1 d . . . . .
C26 C -0.1064(6) 0.6921(3) 0.0915(3) 0.0187(10) Uani 1 1 d . . . . .
C56 C 0.8272(6) 0.0822(3) 0.5323(3) 0.0201(10) Uani 1 1 d . . . . .
C37 C 1.1041(6) 0.3285(3) 0.1768(3) 0.0258(11) Uani 1 1 d . . . . .
H37 H 1.2009 0.3355 0.1499 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6650(6) 0.3008(3) 0.2996(3) 0.0170(10) Uani 1 1 d . . . . .
C55 C 0.7735(6) 0.1572(3) 0.4771(3) 0.0189(10) Uani 1 1 d . . . . .
C66 C 0.4938(7) -0.0544(3) 0.3386(3) 0.0245(11) Uani 1 1 d . . . . .
C28 C 0.2574(6) 0.8291(3) 0.0366(3) 0.0188(10) Uani 1 1 d . . . . .
C21 C -0.2919(6) 0.5700(3) 0.0034(3) 0.0221(11) Uani 1 1 d . . . . .
H21 H -0.2650 0.5251 -0.0096 0.027 Uiso 1 1 calc R U . . .
C63 C 0.5402(6) 0.1118(3) 0.2847(3) 0.0200(10) Uani 1 1 d . . . . .
C48 C 0.1213(6) 0.2878(3) 0.4730(3) 0.0217(11) Uani 1 1 d . . . . .
H48 H 0.1006 0.2435 0.4598 0.026 Uiso 1 1 calc R U . . .
C59 C 0.9356(7) -0.0608(3) 0.6397(3) 0.0270(12) Uani 1 1 d . . . . .
H59 H 0.9722 -0.1096 0.6766 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6052(7) -0.0251(3) 0.3682(3) 0.0270(12) Uani 1 1 d . . . . .
H65 H 0.6650 -0.0612 0.4067 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0045(6) 0.8710(3) 0.2297(3) 0.0187(10) Uani 1 1 d . . . . .
C22 C -0.4353(7) 0.6067(4) -0.0107(3) 0.0268(12) Uani 1 1 d . . . . .
H22 H -0.5083 0.5865 -0.0332 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5541(6) 0.7087(3) 0.2546(3) 0.0263(11) Uani 1 1 d . . . . .
H11 H 0.6433 0.7382 0.2292 0.032 Uiso 1 1 calc R U . . .
C36 C 1.0953(6) 0.2826(3) 0.2515(3) 0.0247(11) Uani 1 1 d . . . . .
H36 H 1.1860 0.2578 0.2760 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6823(6) 0.3008(3) 0.3789(3) 0.0169(10) Uani 1 1 d . . . . .
H44 H 0.7653 0.3403 0.3739 0.020 Uiso 1 1 calc R U . . .
C58 C 0.8372(7) -0.0642(3) 0.5884(3) 0.0256(11) Uani 1 1 d . . . . .
H58 H 0.8075 -0.1154 0.5896 0.031 Uiso 1 1 calc R U . . .
C62 C 0.5736(6) 0.2013(3) 0.2525(3) 0.0209(10) Uani 1 1 d . . . . .
H62A H 0.6696 0.2122 0.2206 0.025 Uiso 1 1 calc R U . . .
H62B H 0.4877 0.2322 0.2224 0.025 Uiso 1 1 calc R U . . .
C24 C -0.3702(6) 0.7021(3) 0.0415(3) 0.0234(11) Uani 1 1 d . . . . .
H24 H -0.3977 0.7468 0.0546 0.028 Uiso 1 1 calc R U . . .
C1 C -0.1469(6) 0.9054(3) 0.2365(3) 0.0208(10) Uani 1 1 d . . . . .
H1A H -0.2308 0.8712 0.2621 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1399(6) 0.6813(3) 0.2129(3) 0.0179(10) Uani 1 1 d . . . . .
C4 C 0.0957(7) 1.0051(3) 0.1600(3) 0.0270(12) Uani 1 1 d . . . . .
H4 H 0.1787 1.0392 0.1332 0.032 Uiso 1 1 calc R U . . .
C60 C 0.9808(6) 0.0138(3) 0.6372(3) 0.0247(11) Uani 1 1 d . . . . .
H60 H 1.0491 0.0157 0.6724 0.030 Uiso 1 1 calc R U . . .
C64 C 0.6291(7) 0.0582(3) 0.3411(3) 0.0248(11) Uani 1 1 d . . . . .
H64 H 0.7064 0.0790 0.3609 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2033(7) 0.9740(3) -0.0032(3) 0.0251(11) Uani 1 1 d . . . . .
H34 H 0.1138 0.9612 0.0293 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0353(6) 0.3848(3) 0.5241(3) 0.0256(11) Uani 1 1 d . . . . .
H50 H -0.0456 0.4069 0.5456 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1690(6) 0.9895(3) 0.2065(3) 0.0248(11) Uani 1 1 d . . . . .
H2 H -0.2669 1.0130 0.2114 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0223(6) 0.7802(3) 0.2626(3) 0.0210(10) Uani 1 1 d . . . . .
H7A H 0.1094 0.7662 0.2959 0.025 Uiso 1 1 calc R U . . .
H7B H -0.0713 0.7522 0.2913 0.025 Uiso 1 1 calc R U . . .
C51 C 0.1800(6) 0.4175(3) 0.5126(3) 0.0243(11) Uani 1 1 d . . . . .
H51 H 0.2002 0.4613 0.5266 0.029 Uiso 1 1 calc R U . . .
C57 C 0.7817(6) 0.0070(3) 0.5352(3) 0.0241(11) Uani 1 1 d . . . . .
H57 H 0.7125 0.0044 0.5005 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0457(7) 1.0380(3) 0.1693(3) 0.0238(11) Uani 1 1 d . . . . .
C30 C 0.4260(7) 0.9314(3) -0.0584(3) 0.0286(12) Uani 1 1 d . . . . .
H30 H 0.4895 0.8896 -0.0641 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0048(7) 0.3199(3) 0.5048(3) 0.0249(11) Uani 1 1 d . . . . .
H49 H -0.0959 0.2977 0.5135 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1154(6) 0.9215(3) 0.1902(3) 0.0243(11) Uani 1 1 d . . . . .
H5 H 0.2126 0.8983 0.1838 0.029 Uiso 1 1 calc R U . . .
C23 C -0.4752(6) 0.6733(3) 0.0077(3) 0.0256(11) Uani 1 1 d . . . . .
H23 H -0.5739 0.6986 -0.0030 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2413(8) 1.0546(3) -0.0439(3) 0.0309(13) Uani 1 1 d . . . . .
H33 H 0.1777 1.0968 -0.0390 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4617(7) 1.0123(4) -0.0987(3) 0.0325(13) Uani 1 1 d . . . . .
H31 H 0.5503 1.0258 -0.1317 0.039 Uiso 1 1 calc R U . . .
C67 C 0.4017(7) -0.0034(4) 0.2839(3) 0.0281(12) Uani 1 1 d . . . . .
H67 H 0.3238 -0.0247 0.2648 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0087(8) 0.4675(3) 0.2938(3) 0.0339(13) Uani 1 1 d . . . . .
H16A H -0.0908 0.4748 0.2707 0.051 Uiso 1 1 calc R U . . .
H16B H -0.0090 0.4576 0.3462 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0643 0.4210 0.2890 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5190(7) 0.5143(3) 0.2186(3) 0.0309(13) Uani 1 1 d . . . . .
H43A H 0.5068 0.5221 0.1671 0.046 Uiso 1 1 calc R U . . .
H43B H 0.5686 0.5620 0.2201 0.046 Uiso 1 1 calc R U . . .
H43C H 0.4172 0.5072 0.2446 0.046 Uiso 1 1 calc R U . . .
C68 C 0.4261(7) 0.0804(3) 0.2573(3) 0.0258(11) Uani 1 1 d . . . . .
H68 H 0.3636 0.1163 0.2200 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3693(8) 1.0739(3) -0.0910(3) 0.0335(14) Uani 1 1 d . . . . .
H32 H 0.3950 1.1292 -0.1185 0.040 Uiso 1 1 calc R U . . .


_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
Br1 C3 1.907(5) . ?
Br2 C66 1.908(5) . ?
O6 C8 1.444(6) . ?
O6 C7 1.447(6) . ?
O4 C15 1.335(6) . ?
O4 C16 1.458(7) . ?
O11 C53 1.374(6) . ?
O11 C52 1.367(6) . ?
O2 C19 1.375(6) . ?
O2 C20 1.379(6) . ?
O12 C41 1.434(6) . ?
O12 C62 1.442(6) . ?
O1 H1 0.8400 . ?
O1 C26 1.340(6) . ?
O3 C19 1.207(6) . ?
O9 H9 0.8400 . ?
O9 C46 1.340(6) . ?
O8 C42 1.338(6) . ?
O8 C43 1.457(6) . ?
O10 C53 1.212(6) . ?
O5 C15 1.188(6) . ?
O7 C42 1.198(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(7) . ?
C39 C38 1.398(8) . ?
C40 C35 1.401(7) . ?
C40 C41 1.524(7) . ?
C42 C41 1.541(7) . ?
C18 C17 1.520(7) . ?
C18 C19 1.454(7) . ?
C18 C26 1.375(7) . ?
C27 C17 1.470(7) . ?
C27 C28 1.198(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(8) . ?
C14 C9 1.399(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(8) . ?
C61 H61 0.9500 . ?
C61 C56 1.403(7) . ?
C61 C60 1.381(7) . ?
C9 C10 1.399(7) . ?
C9 C8 1.520(7) . ?
C17 H17 1.0000 . ?
C17 C8 1.576(7) . ?
C53 C45 1.458(7) . ?
C45 C46 1.356(7) . ?
C45 C44 1.530(7) . ?
C52 C47 1.395(7) . ?
C52 C51 1.391(7) . ?
C25 C20 1.395(7) . ?
C25 C26 1.448(7) . ?
C25 C24 1.402(7) . ?
C54 C55 1.197(7) . ?
C54 C44 1.473(7) . ?
C20 C21 1.388(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(8) . ?
C47 C46 1.454(7) . ?
C47 C48 1.403(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(8) . ?
C29 C28 1.437(7) . ?
C29 C34 1.396(8) . ?
C29 C30 1.393(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C15 C8 1.539(7) . ?
C56 C55 1.439(7) . ?
C56 C57 1.394(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(8) . ?
C41 C44 1.577(7) . ?
C66 C65 1.376(8) . ?
C66 C67 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C63 C62 1.505(7) . ?
C63 C64 1.402(8) . ?
C63 C68 1.387(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.381(8) . ?
C59 C60 1.385(8) . ?
C65 H65 0.9500 . ?
C65 C64 1.389(8) . ?
C6 C1 1.383(7) . ?
C6 C7 1.508(7) . ?
C6 C5 1.386(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(8) . ?
C11 H11 0.9500 . ?
C36 H36 0.9500 . ?
C44 H44 1.0000 . ?
C58 H58 0.9500 . ?
C58 C57 1.387(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(8) . ?
C1 H1A 0.9500 . ?
C1 C2 1.395(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(8) . ?
C4 C5 1.384(8) . ?
C60 H60 0.9500 . ?
C64 H64 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.389(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(8) . ?
C50 C49 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C51 H51 0.9500 . ?
C57 H57 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.387(8) . ?
C49 H49 0.9500 . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.366(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.399(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C68 H68 0.9500 . ?
C32 H32 0.9500 . ?

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
C8 O6 C7 119.5(4) . . ?
C15 O4 C16 115.3(4) . . ?
C52 O11 C53 122.2(4) . . ?
C19 O2 C20 122.2(4) . . ?
C41 O12 C62 118.8(4) . . ?
C26 O1 H1 109.5 . . ?
C46 O9 H9 109.5 . . ?
C42 O8 C43 115.3(4) . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 118.1(5) . . ?
C39 C40 C41 120.5(4) . . ?
C35 C40 C41 121.4(4) . . ?
O8 C42 C41 110.2(4) . . ?
O7 C42 O8 125.5(4) . . ?
O7 C42 C41 124.3(4) . . ?
C19 C18 C17 115.2(4) . . ?
C26 C18 C17 124.9(4) . . ?
C26 C18 C19 119.6(5) . . ?
C28 C27 C17 177.2(5) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C9 121.5(5) . . ?
C9 C14 H14 119.3 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C56 119.4(5) . . ?
C14 C9 C8 120.8(5) . . ?
C10 C9 C14 117.7(5) . . ?
C10 C9 C8 121.5(4) . . ?
C18 C17 H17 106.9 . . ?
C18 C17 C8 114.7(4) . . ?
C27 C17 C18 109.6(4) . . ?
C27 C17 H17 106.9 . . ?
C27 C17 C8 111.4(4) . . ?
C8 C17 H17 106.9 . . ?
O2 C19 C18 118.3(4) . . ?
O3 C19 O2 116.9(4) . . ?
O3 C19 C18 124.9(5) . . ?
O11 C53 C45 118.2(4) . . ?
O10 C53 O11 116.6(4) . . ?
O10 C53 C45 125.1(5) . . ?
C53 C45 C44 114.8(4) . . ?
C46 C45 C53 120.0(5) . . ?
C46 C45 C44 125.0(4) . . ?
O11 C52 C47 121.3(4) . . ?
O11 C52 C51 117.1(5) . . ?
C51 C52 C47 121.6(5) . . ?
C20 C25 C26 117.7(5) . . ?
C20 C25 C24 118.1(5) . . ?
C24 C25 C26 124.2(5) . . ?
C55 C54 C44 176.1(5) . . ?
O2 C20 C25 121.2(4) . . ?
O2 C20 C21 116.6(4) . . ?
C21 C20 C25 122.2(5) . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C40 C35 H35 119.6 . . ?
C36 C35 C40 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C52 C47 C46 117.7(5) . . ?
C52 C47 C48 118.3(5) . . ?
C48 C47 C46 123.9(5) . . ?
O9 C46 C45 125.3(5) . . ?
O9 C46 C47 114.1(4) . . ?
C45 C46 C47 120.5(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.2 . . ?
C34 C29 C28 118.2(5) . . ?
C30 C29 C28 122.6(5) . . ?
C30 C29 C34 119.1(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
O4 C15 C8 109.2(4) . . ?
O5 C15 O4 125.9(5) . . ?
O5 C15 C8 124.9(4) . . ?
O1 C26 C18 124.7(5) . . ?
O1 C26 C25 114.5(4) . . ?
C18 C26 C25 120.8(5) . . ?
C61 C56 C55 119.0(5) . . ?
C57 C56 C61 119.5(5) . . ?
C57 C56 C55 121.5(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 119.9 . . ?
O12 C41 C40 112.9(4) . . ?
O12 C41 C42 109.4(4) . . ?
O12 C41 C44 104.3(4) . . ?
C40 C41 C42 110.5(4) . . ?
C40 C41 C44 112.4(4) . . ?
C42 C41 C44 107.0(4) . . ?
C54 C55 C56 177.3(6) . . ?
C65 C66 Br2 119.7(4) . . ?
C65 C66 C67 122.0(5) . . ?
C67 C66 Br2 118.2(4) . . ?
C27 C28 C29 174.1(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21 120.7 . . ?
C64 C63 C62 120.1(5) . . ?
C68 C63 C62 121.0(5) . . ?
C68 C63 C64 118.9(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 119.9(5) . . ?
C60 C59 H59 120.0 . . ?
C66 C65 H65 120.5 . . ?
C66 C65 C64 119.1(5) . . ?
C64 C65 H65 120.5 . . ?
C1 C6 C7 121.8(5) . . ?
C1 C6 C5 118.8(5) . . ?
C5 C6 C7 119.4(5) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C45 C44 C41 115.0(4) . . ?
C45 C44 H44 106.8 . . ?
C54 C44 C45 109.5(4) . . ?
C54 C44 C41 111.5(4) . . ?
C54 C44 H44 106.8 . . ?
C41 C44 H44 106.8 . . ?
C59 C58 H58 119.9 . . ?
C59 C58 C57 120.1(5) . . ?
C57 C58 H58 119.9 . . ?
O12 C62 C63 107.3(4) . . ?
O12 C62 H62A 110.3 . . ?
O12 C62 H62B 110.3 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C6 C1 H1A 119.5 . . ?
C6 C1 C2 121.0(5) . . ?
C2 C1 H1A 119.5 . . ?
O6 C8 C9 112.0(4) . . ?
O6 C8 C17 104.1(4) . . ?
O6 C8 C15 109.3(4) . . ?
C9 C8 C17 112.9(4) . . ?
C9 C8 C15 111.0(4) . . ?
C15 C8 C17 107.2(4) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C61 C60 C59 120.9(5) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(5) . . ?
C65 C64 H64 119.7 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C51 C50 H50 119.4 . . ?
C51 C50 C49 121.1(5) . . ?
C49 C50 H50 119.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
O6 C7 C6 106.1(4) . . ?
O6 C7 H7A 110.5 . . ?
O6 C7 H7B 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.8(5) . . ?
C50 C51 H51 120.6 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H57 119.9 . . ?
C4 C3 Br1 118.8(4) . . ?
C4 C3 C2 121.5(5) . . ?
C2 C3 Br1 119.7(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30 120.1 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.5(6) . . ?
C32 C33 H33 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(6) . . ?
C32 C31 H31 119.7 . . ?
C66 C67 H67 120.8 . . ?
C66 C67 C68 118.3(5) . . ?
C68 C67 H67 120.8 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C63 C68 C67 121.1(5) . . ?
C63 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?

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
Br2 C66 C65 C64 175.8(4) . . . . ?
Br2 C66 C67 C68 -176.2(4) . . . . ?
O4 C15 C8 O6 171.0(4) . . . . ?
O4 C15 C8 C9 -64.9(5) . . . . ?
O4 C15 C8 C17 58.8(5) . . . . ?
O11 C53 C45 C46 -3.1(7) . . . . ?
O11 C53 C45 C44 -177.6(4) . . . . ?
O11 C52 C47 C46 -1.9(7) . . . . ?
O11 C52 C47 C48 179.7(4) . . . . ?
O11 C52 C51 C50 179.8(4) . . . . ?
O2 C20 C21 C22 -178.5(5) . . . . ?
O12 C41 C44 C45 -82.0(5) . . . . ?
O12 C41 C44 C54 43.3(5) . . . . ?
O8 C42 C41 O12 171.6(4) . . . . ?
O8 C42 C41 C40 -63.5(5) . . . . ?
O8 C42 C41 C44 59.2(5) . . . . ?
O10 C53 C45 C46 174.5(5) . . . . ?
O10 C53 C45 C44 0.0(7) . . . . ?
O5 C15 C8 O6 -7.6(7) . . . . ?
O5 C15 C8 C9 116.5(6) . . . . ?
O5 C15 C8 C17 -119.8(5) . . . . ?
O7 C42 C41 O12 -7.1(7) . . . . ?
O7 C42 C41 C40 117.8(5) . . . . ?
O7 C42 C41 C44 -119.5(5) . . . . ?
C39 C40 C35 C36 1.6(7) . . . . ?
C39 C40 C41 O12 99.3(5) . . . . ?
C39 C40 C41 C42 -23.6(6) . . . . ?
C39 C40 C41 C44 -143.1(5) . . . . ?
C39 C38 C37 C36 0.8(8) . . . . ?
C40 C39 C38 C37 0.0(8) . . . . ?
C40 C35 C36 C37 -0.8(8) . . . . ?
C40 C41 C44 C45 155.4(4) . . . . ?
C40 C41 C44 C54 -79.3(5) . . . . ?
C42 C41 C44 C45 33.9(5) . . . . ?
C42 C41 C44 C54 159.2(4) . . . . ?
C18 C17 C8 O6 -82.0(5) . . . . ?
C18 C17 C8 C9 156.2(4) . . . . ?
C18 C17 C8 C15 33.7(5) . . . . ?
C27 C17 C8 O6 43.1(5) . . . . ?
C27 C17 C8 C9 -78.6(5) . . . . ?
C27 C17 C8 C15 158.8(4) . . . . ?
C14 C13 C12 C11 2.1(8) . . . . ?
C14 C9 C10 C11 1.6(8) . . . . ?
C14 C9 C8 O6 105.3(5) . . . . ?
C14 C9 C8 C17 -137.6(5) . . . . ?
C14 C9 C8 C15 -17.1(6) . . . . ?
C13 C14 C9 C10 -0.5(8) . . . . ?
C13 C14 C9 C8 178.8(5) . . . . ?
C13 C12 C11 C10 -0.9(8) . . . . ?
C61 C56 C57 C58 -0.8(8) . . . . ?
C9 C14 C13 C12 -1.4(8) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C17 C18 C19 O2 -178.7(4) . . . . ?
C17 C18 C19 O3 0.4(7) . . . . ?
C17 C18 C26 O1 -4.4(8) . . . . ?
C17 C18 C26 C25 174.5(4) . . . . ?
C19 O2 C20 C25 -1.6(7) . . . . ?
C19 O2 C20 C21 176.6(4) . . . . ?
C19 C18 C17 C27 108.2(5) . . . . ?
C19 C18 C17 C8 -125.7(4) . . . . ?
C19 C18 C26 O1 -177.7(4) . . . . ?
C19 C18 C26 C25 1.2(7) . . . . ?
C53 O11 C52 C47 1.8(7) . . . . ?
C53 O11 C52 C51 -178.7(4) . . . . ?
C53 C45 C46 O9 -176.1(4) . . . . ?
C53 C45 C46 C47 3.0(7) . . . . ?
C53 C45 C44 C54 107.1(5) . . . . ?
C53 C45 C44 C41 -126.5(4) . . . . ?
C52 O11 C53 O10 -177.2(4) . . . . ?
C52 O11 C53 C45 0.7(6) . . . . ?
C52 C47 C46 O9 178.6(4) . . . . ?
C52 C47 C46 C45 -0.6(7) . . . . ?
C52 C47 C48 C49 0.2(7) . . . . ?
C25 C20 C21 C22 -0.3(8) . . . . ?
C25 C24 C23 C22 0.9(8) . . . . ?
C20 O2 C19 O3 -174.1(4) . . . . ?
C20 O2 C19 C18 5.0(6) . . . . ?
C20 C25 C26 O1 -178.8(4) . . . . ?
C20 C25 C26 C18 2.2(7) . . . . ?
C20 C25 C24 C23 -0.6(7) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C35 C40 C41 O12 -80.9(6) . . . . ?
C35 C40 C41 C42 156.2(5) . . . . ?
C35 C40 C41 C44 36.7(6) . . . . ?
C47 C52 C51 C50 -0.7(7) . . . . ?
C47 C48 C49 C50 0.0(8) . . . . ?
C46 C45 C44 C54 -67.1(6) . . . . ?
C46 C45 C44 C41 59.2(6) . . . . ?
C46 C47 C48 C49 -178.2(5) . . . . ?
C38 C39 C40 C35 -1.2(8) . . . . ?
C38 C39 C40 C41 178.6(5) . . . . ?
C38 C37 C36 C35 -0.4(8) . . . . ?
C29 C34 C33 C32 0.3(8) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C10 C9 C8 O6 -75.4(6) . . . . ?
C10 C9 C8 C17 41.7(6) . . . . ?
C10 C9 C8 C15 162.1(5) . . . . ?
C26 C18 C17 C27 -65.4(6) . . . . ?
C26 C18 C17 C8 60.8(6) . . . . ?
C26 C18 C19 O2 -4.8(7) . . . . ?
C26 C18 C19 O3 174.3(5) . . . . ?
C26 C25 C20 O2 -2.1(7) . . . . ?
C26 C25 C20 C21 179.8(5) . . . . ?
C26 C25 C24 C23 179.9(5) . . . . ?
C56 C61 C60 C59 -0.1(8) . . . . ?
C41 O12 C62 C63 162.6(4) . . . . ?
C41 C40 C35 C36 -178.2(5) . . . . ?
C55 C56 C57 C58 179.0(5) . . . . ?
C66 C65 C64 C63 0.6(8) . . . . ?
C66 C67 C68 C63 0.3(8) . . . . ?
C28 C29 C34 C33 176.6(5) . . . . ?
C28 C29 C30 C31 -176.6(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C48 C47 C46 O9 -3.0(7) . . . . ?
C48 C47 C46 C45 177.8(5) . . . . ?
C59 C58 C57 C56 1.2(8) . . . . ?
C65 C66 C67 C68 1.4(8) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
C44 C45 C46 O9 -2.2(8) . . . . ?
C44 C45 C46 C47 177.0(4) . . . . ?
C58 C59 C60 C61 0.5(9) . . . . ?
C62 O12 C41 C40 -50.4(5) . . . . ?
C62 O12 C41 C42 73.1(5) . . . . ?
C62 O12 C41 C44 -172.7(4) . . . . ?
C62 C63 C64 C65 -176.2(5) . . . . ?
C62 C63 C68 C67 175.8(5) . . . . ?
C24 C25 C20 O2 178.3(4) . . . . ?
C24 C25 C20 C21 0.3(7) . . . . ?
C24 C25 C26 O1 0.8(7) . . . . ?
C24 C25 C26 C18 -178.3(5) . . . . ?
C1 C6 C7 O6 115.6(5) . . . . ?
C1 C6 C5 C4 2.2(8) . . . . ?
C1 C2 C3 Br1 -176.0(4) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C8 O6 C7 C6 158.6(4) . . . . ?
C8 C9 C10 C11 -177.7(5) . . . . ?
C60 C61 C56 C55 -179.6(5) . . . . ?
C60 C61 C56 C57 0.3(8) . . . . ?
C60 C59 C58 C57 -1.0(9) . . . . ?
C64 C63 C62 O12 -46.7(6) . . . . ?
C64 C63 C68 C67 -1.5(8) . . . . ?
C34 C29 C30 C31 1.0(8) . . . . ?
C34 C33 C32 C31 0.4(9) . . . . ?
C7 O6 C8 C9 -51.7(6) . . . . ?
C7 O6 C8 C17 -174.1(4) . . . . ?
C7 O6 C8 C15 71.7(5) . . . . ?
C7 C6 C1 C2 179.3(5) . . . . ?
C7 C6 C5 C4 -179.2(5) . . . . ?
C51 C52 C47 C46 178.6(4) . . . . ?
C51 C52 C47 C48 0.2(7) . . . . ?
C51 C50 C49 C48 -0.5(8) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C30 C29 C34 C33 -1.0(8) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C49 C50 C51 C52 0.8(8) . . . . ?
C5 C6 C1 C2 -2.1(7) . . . . ?
C5 C6 C7 O6 -63.0(6) . . . . ?
C5 C4 C3 Br1 176.1(4) . . . . ?
C5 C4 C3 C2 -1.6(8) . . . . ?
C67 C66 C65 C64 -1.8(8) . . . . ?
C16 O4 C15 O5 0.6(7) . . . . ?
C16 O4 C15 C8 -178.0(4) . . . . ?
C43 O8 C42 O7 0.6(7) . . . . ?
C43 O8 C42 C41 -178.1(4) . . . . ?
C68 C63 C62 O12 136.0(5) . . . . ?
C68 C63 C64 C65 1.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.740
_oxdiff_exptl_absorpt_empirical_full_min 0.290
# end Validation Reply Form
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.713229
2 0.286771

# start Validation Reply Form
_vrf_PLAT971_20230504-zmc-0755-3_auto 
;
PROBLEM: Check Calcd Resid. Dens.  1.10Ang From Br2             2.62 eA-3  
RESPONSE: large positive density on Br atom is most likely caused by the
heavy atom effect
;
####################################################################### 
# 
# 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_zhangmch_210507_4
_database_code_depnum_ccdc_archive 'CCDC 2264587'
loop_
_audit_author_name
_audit_author_address
'MC zhang'
;sysu
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 N O4'
_chemical_formula_sum            'C29 H23 N O4'
_chemical_formula_weight         449.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.38188(12)
_cell_length_b                   10.28920(5)
_cell_length_c                   21.05443(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4415.39(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    111060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0490
_cell_measurement_theta_min      4.1770
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            191818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.014
_diffrn_reflns_theta_min         4.200
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -48.00   0.50    0.10    --  -46.62 132.00 -72.00   50
  2  ω    -71.00 -35.00   0.50    0.70    -- -100.00 110.00-141.76   72
  3  ω   -116.00 -83.00   0.50    0.70    -- -100.00 132.00 -72.00   66
  4  ω   -107.00 -69.00   0.50    0.70    -- -100.00 105.00 -94.18   76
  5  ω   -108.00 -78.00   0.50    0.70    -- -100.00 110.00-141.76   60
  6  ω   -121.00 -32.00   0.50    0.10    --  -46.62 -19.00 -30.00  178
  7  ω    -66.00 -40.00   0.50    0.10    --  -64.00 -76.00  46.58   52
  8  ω    -65.00 -31.00   0.50    0.10    --  -56.00 -80.00  96.51   68
  9  ω    -73.00 -39.00   0.50    0.10    --  -64.00 -80.00  78.58   68
 10  ω    -70.00 -44.00   0.50    0.10    --  -68.00 -79.00  35.36   52
 11  ω    -72.00 -47.00   0.50    0.10    --  -68.00 -71.00  -7.14   50
 12  ω    -75.00 -50.00   0.50    0.10    --  -72.00 -72.00 -53.20   50
 13  ω    -74.00 -40.00   0.50    0.10    --  -64.00 -76.00 -93.78   68
 14  ω    -59.00 -34.00   0.50    0.10    --  -46.62 -38.00-150.00   50
 15  ω    -61.00 -35.00   0.50    0.10    --  -60.00 -79.00-141.61   52
 16  ω    -70.00 -44.00   0.50    0.10    --  -68.00 -79.00-172.63   52
 17  ω    -83.00 -55.00   0.50    0.70    --  -76.00 -69.00-148.22   56
 18  ω    -84.00 -58.00   0.50    0.70    --  -80.00 -74.00-107.63   52
 19  ω    -88.00 -57.00   0.50    0.70    --  -80.00 -74.00 -71.80   62
 20  ω    -79.00 -53.00   0.50    0.70    --  -76.00 -75.00 -10.33   52
 21  ω    -80.00 -54.00   0.50    0.70    --  -76.00 -72.00  13.27   52
 22  ω    -83.00 -57.00   0.50    0.70    --  -80.00 -75.00  69.22   52
 23  ω    -82.00 -57.00   0.50    0.70    --  -80.00 -74.00 127.22   50
 24  ω    -82.00 -53.00   0.50    0.70    --  -76.00 -75.00 138.24   58
 25  ω    -93.00 -62.00   0.50    0.70    --  -84.00 -75.00 128.25   62
 26  ω    -92.00 -66.00   0.50    0.70    --  -88.00 -74.00  97.18   52
 27  ω    -86.00 -60.00   0.50    0.70    --  -84.00 -76.00  56.93   52
 28  ω    -83.00 -57.00   0.50    0.70    --  -80.00 -75.00   1.27   52
 29  ω    -83.00 -57.00   0.50    0.70    --  -80.00 -74.00 -57.14   52
 30  ω    -84.00 -58.00   0.50    0.70    --  -80.00 -72.00 -30.17   52
 31  ω    -94.00 -61.00   0.50    0.70    --  -84.00 -75.00 -81.47   66
 32  ω    -91.00 -62.00   0.50    0.70    --  -84.00 -72.00 -40.98   58
 33  ω    -93.00 -67.00   0.50    0.70    --  -88.00 -71.00  -8.63   52
 34  ω    -98.00 -72.00   0.50    0.70    --  -96.00 -77.00  31.38   52
 35  ω    -98.00 -72.00   0.50    0.70    --  -96.00 -77.00 -29.11   52
 36  ω   -104.00 -62.00   0.50    0.70    --  -84.00 -73.00  40.38   84
 37  ω    -99.00 -65.00   0.50    0.70    --  -88.00 -75.00 120.72   68
 38  ω    -94.00 -69.00   0.50    0.70    --  -92.00 -75.00 117.68   50
 39  ω   -105.00 -57.00   0.50    0.70    --  -80.00 -74.00 171.01   96
 40  ω   -105.00 -75.00   0.50    0.70    -- -100.00 -79.00  88.33   60
 41  ω   -108.00 -77.00   0.50    0.70    -- -100.00 -77.00  30.00   62
 42  ω   -107.00 -78.00   0.50    0.70    -- -100.00 -77.00  72.04   58
 43  ω   -113.00 -77.00   0.50    0.70    -- -100.00 -74.00   9.36   72
 44  ω   -105.00 -77.00   0.50    0.70    -- -100.00 -75.00 -38.61   56
 45  ω   -108.00 -76.00   0.50    0.70    -- -100.00 -77.00 -90.00   64
 46  ω    -89.00 -64.00   0.50    0.70    --  -88.00 -76.00-117.51   50
 47  ω   -101.00 -74.00   0.50    0.10    --  -46.62-132.00-141.00   54
 48  ω    -26.00   1.00   0.50    0.10    --   12.00 105.00  42.42   54
 49  ω    -16.00  11.00   0.50    0.10    --   20.00 102.00  75.64   54
 50  ω     15.00  40.00   0.50    0.10    --   44.00  88.00  45.85   50
 51  ω     36.00  78.00   0.50    0.10    --   60.00  78.00  33.81   84
 52  ω     62.00 120.00   0.50    0.10    --   46.62  77.00  90.00  116
 53  ω     87.00 113.00   0.50    0.10    --   56.00  79.00 175.75   52
 54  ω     71.00  96.00   0.50    0.10    --   46.62 137.00 104.00   50
 55  ω     45.00  71.00   0.50    0.10    --   68.00  76.00  62.61   52
 56  ω     44.00  69.00   0.50    0.10    --   68.00  77.00 111.47   50
 57  ω     38.00  72.00   0.50    0.10    --   60.00  74.00 153.31   68
 58  ω     45.00  70.00   0.50    0.10    --   68.00  75.00 152.64   50
 59  ω     86.00 125.00   0.50    0.70    --  107.00 137.00 104.00   78
 60  ω     85.00 165.00   0.50    0.70    --  107.00  77.00 120.00  160
 61  ω    149.00 177.00   0.50    0.70    --  107.00  77.00 150.00   56
 62  ω    108.00 178.00   0.50    0.70    --  107.00  45.00  60.00  140
 63  ω    104.00 129.00   0.50    0.10    --   56.00  80.00 -56.52   50
 64  ω     88.00 124.00   0.50    0.10    --   52.00  78.00-102.71   72
 65  ω     75.00 120.00   0.50    0.10    --   46.62 132.00 -72.00   90
 66  ω     79.00 112.00   0.50    0.70    --  107.00 132.00 -72.00   66
 67  ω     45.00  71.00   0.50    0.10    --   68.00  76.00-105.12   52
 68  ω     48.00  74.00   0.50    0.10    --   72.00  77.00 -94.33   52
 69  ω     49.00  75.00   0.50    0.10    --   72.00  75.00-128.30   52
 70  ω     33.00  78.00   0.50    0.10    --   46.62  38.00 -90.00   90
 71  ω     36.00  62.00   0.50    0.10    --   60.00  77.00 -27.00   52
 72  ω     31.00  67.00   0.50    0.10    --   56.00  80.00 -56.52   72
 73  ω     28.00  54.00   0.50    0.10    --   52.00  78.00-102.71   52
 74  ω     30.00  66.00   0.50    0.10    --   52.00  74.00-126.39   72
 75  ω     40.00  72.00   0.50    0.10    --   64.00  77.00-174.53   64
 76  ω     96.00 177.00   0.50    0.70    --  107.00  45.00-150.00  162
 77  ω     73.00 104.00   0.50    0.70    --  107.00 -94.00-150.00   62
 78  ω     76.00 103.00   0.50    0.70    --  107.00 -94.00 -90.00   54
 79  ω     48.00 113.00   0.50    0.70    --  107.00-132.00-141.00  130
 80  ω     49.00  99.00   0.50    0.10    --   46.62-132.00-141.00  100
 81  ω     34.00  86.00   0.50    0.70    --  107.00 -94.00 -60.00  104
 82  ω     46.00 105.00   0.50    0.70    --  107.00 -94.00-120.00  118
 83  ω     37.00 107.00   0.50    0.70    --  107.00-125.00-120.00  140
 84  ω     37.00 105.00   0.50    0.70    --  107.00 -94.00 -30.00  136
 85  ω     95.00 120.00   0.50    0.70    --  107.00-137.00  41.00   50
 86  ω     69.00  94.00   0.50    0.70    --  107.00 -94.00 120.00   50
 87  ω     75.00 102.00   0.50    0.70    --  107.00 -94.00  90.00   54
 88  ω     47.00 112.00   0.50    0.70    --  107.00-125.00 120.00  130
 89  ω     34.00 103.00   0.50    0.70    --  107.00 -94.00   0.00  138
 90  ω     36.00  73.00   0.50    0.70    --  107.00 -61.00 120.00   74
 91  ω     35.00  68.00   0.50    0.70    --  107.00 -94.00 120.00   66
 92  ω     35.00  92.00   0.50    0.70    --  107.00 -94.00  60.00  114
 93  ω     36.00  99.00   0.50    0.70    --  107.00 -94.00  30.00  126
 94  ω     35.00  73.00   0.50    0.70    --  107.00 -61.00  30.00   76
 95  ω     34.00  73.00   0.50    0.70    --  107.00 -61.00  90.00   78
 96  ω     25.00 102.00   0.50    0.10    --   46.62-137.00  41.00  154
 97  ω     34.00  72.00   0.50    0.70    --  107.00 -94.00 -90.00   76
 98  ω     37.00  70.00   0.50    0.70    --  107.00 -61.00 -90.00   66
 99  ω     35.00  73.00   0.50    0.70    --  107.00 -61.00-180.00   76
100  ω     11.00  40.00   0.50    0.10    --   40.00  88.00-102.59   58
101  ω     15.00  41.00   0.50    0.10    --   44.00  89.00 -34.80   52
102  ω     38.00  77.00   0.50    0.10    --   60.00  74.00  11.03   78
103  ω     23.00  55.00   0.50    0.10    --   46.62  77.00  90.00   64
104  ω     32.00  64.00   0.50    0.10    --   56.00  77.00 137.98   64
105  ω     31.00  74.00   0.50    0.10    --   56.00  79.00 175.75   86
106  ω     84.00 132.00   0.50    0.70    --  107.00  77.00 150.00   96
107  ω      9.00  34.00   0.50    0.10    --   40.00  92.00 151.17   50
108  ω    -14.00  19.00   0.50    0.10    --   20.00 100.00 -31.79   66
109  ω    -82.00 -56.00   0.50    0.10    --  -46.62 137.00 104.00   52
110  ω   -120.00 -75.00   0.50    0.70    -- -100.00 137.00 104.00   90
111  ω   -111.00 -85.00   0.50    0.10    --  -46.62 -38.00-150.00   52
112  ω    -98.00 -61.00   0.50    0.70    --  -84.00 -75.00-143.54   74
113  ω    -98.00 -65.00   0.50    0.70    --  -88.00 -74.00-160.87   66
114  ω   -107.00 -72.00   0.50    0.70    --  -96.00 -78.00-167.20   70
115  ω   -115.00 -79.00   0.50    0.70    -- -100.00 -76.00-153.51   72
116  ω   -110.00 -77.00   0.50    0.70    -- -100.00 -77.00-111.79   66
117  ω   -120.00 -79.00   0.50    0.70    -- -100.00 -73.00-106.93   82
118  ω   -109.00 -77.00   0.50    0.70    -- -100.00 -77.00 -44.38   64
119  ω   -120.00 -76.00   0.50    0.70    -- -100.00 -77.00   0.00   88
120  ω   -120.00 -79.00   0.50    0.70    -- -100.00 -71.00  72.75   82
121  ω   -115.00 -77.00   0.50    0.70    -- -100.00 -76.00 109.75   76
122  ω   -105.00 -76.00   0.50    0.70    -- -100.00 -76.00 160.08   58
123  ω   -117.00 -92.00   0.50    0.10    --  -46.62-137.00  41.00   50
124  ω   -148.00-122.00   0.50    0.70    -- -100.00 -77.00  30.00   52
125  ω   -126.00 -80.00   0.50    0.70    -- -100.00 -70.00  14.40   92
126  ω   -124.00 -76.00   0.50    0.70    -- -100.00 -77.00 -60.00   96
127  ω   -114.00 -76.00   0.50    0.70    -- -100.00 -78.00-141.51   76
128  ω   -146.00-121.00   0.50    0.70    -- -100.00-132.00-141.00   50
129  ω   -164.00-138.00   0.50    0.70    -- -100.00 -77.00 -90.00   52
130  ω   -157.00 -75.00   0.50    0.70    -- -100.00 -79.00 -73.36  164
131  ω   -140.00 -75.00   0.50    0.70    -- -100.00 -79.00  62.81  130
132  ω   -143.00 -77.00   0.50    0.70    -- -100.00 -74.00 120.16  132
133  ω   -144.00 -75.00   0.50    0.70    -- -100.00 -80.00 119.26  138
134  ω   -140.00 -83.00   0.50    0.70    -- -100.00 -72.00 136.80  114
135  ω   -151.00-110.00   0.50    0.70    --  -80.00 -74.00 171.01   82
136  ω   -149.00 -76.00   0.50    0.70    -- -100.00 -77.00 150.00  146
137  ω   -157.00 -65.00   0.50    0.70    --  -84.00 -66.00 149.64  184
138  ω   -156.00-130.00   0.50    0.70    --  -96.00 -77.00  31.38   52
139  ω   -152.00-124.00   0.50    0.70    -- -100.00 -71.00  72.75   56
140  ω   -166.00-129.00   0.50    0.70    -- -100.00 -70.00  14.40   74
141  ω   -169.00 -77.00   0.50    0.70    -- -100.00 -77.00  98.02  184
142  ω   -172.00-146.00   0.50    0.70    -- -100.00-137.00  41.00   52
143  ω   -170.00-129.00   0.50    0.70    -- -100.00 -79.00  88.33   82
144  ω   -172.00-145.00   0.50    0.70    -- -100.00 -77.00  72.04   54
145  ω   -163.00 -75.00   0.50    0.70    -- -100.00 -80.00  48.89  176
146  ω   -167.00-129.00   0.50    0.70    -- -100.00 -73.00-106.93   76
147  ω   -171.00 -76.00   0.50    0.70    -- -100.00 -78.00-173.59  190
148  ω   -167.00 -75.00   0.50    0.70    -- -100.00 -79.00-121.73  184
149  ω   -170.00-126.00   0.50    0.70    -- -100.00 -78.00-141.51   88
150  ω   -172.00 -76.00   0.50    0.70    -- -100.00 -77.00 -30.00  192
151  ω   -167.00-141.00   0.50    0.70    -- -100.00 -76.00 109.75   52
152  ω   -172.00-145.00   0.50    0.70    -- -100.00 -72.00 136.80   54
153  ω   -171.00-121.00   0.50    0.70    -- -100.00 -76.00 160.08  100
154  ω   -173.00 -77.00   0.50    0.70    -- -100.00 -74.00 164.89  192
155  ω   -172.00-134.00   0.50    0.70    -- -100.00 -74.00   9.36   76
156  ω   -172.00-122.00   0.50    0.70    -- -100.00 -77.00 -44.38  100
157  ω   -171.00-106.00   0.50    0.70    -- -100.00 -49.00-110.48  130
158  ω   -171.00 -77.00   0.50    0.70    -- -100.00 -77.00 -63.52  188
159  ω   -173.00 -79.00   0.50    0.70    -- -100.00 -71.00 -23.21  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133916000
_diffrn_orient_matrix_UB_12      0.1408499000
_diffrn_orient_matrix_UB_13      -0.0211604000
_diffrn_orient_matrix_UB_21      0.0050579000
_diffrn_orient_matrix_UB_22      -0.0422306000
_diffrn_orient_matrix_UB_23      -0.0700491000
_diffrn_orient_matrix_UB_31      -0.0741977000
_diffrn_orient_matrix_UB_32      -0.0282860000
_diffrn_orient_matrix_UB_33      -0.0009614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                9041
_reflns_number_total             9215
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 4281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       0.00077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.067
_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)+(0.0399P)²+0.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H65A,H65B,H65C} of C65
 At 1.5 times of:
  {H67A,H67B,H67C} of C67, {H66A,H66B,H66C} of C66, {H25A,H25B,H25C} of C25,
  {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27
2.a Ternary CH refined with riding coordinates:
 C5(H5), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C6(H6), C59(H59), C50(H50), C14(H14), C54(H54), C18(H18), C57(H57),
 C21(H21), C39(H39), C12(H12), C56(H56), C41(H41), C53(H53), C20(H20), C42(H42),
  C40(H40), C52(H52), C33(H33), C29(H29), C51(H51), C13(H13), C11(H11),
 C32(H32), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C25(H25A,H25B,H25C), C67(H67A,H67B,H67C)
;
_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
O8 O 0.54508(7) 0.22370(13) 0.49069(6) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.58585(7) 0.56149(13) 0.39218(7) 0.0285(3) Uani 1 1 d . . . . .
O68 O 0.52778(7) 0.33869(14) 0.65896(7) 0.0323(3) Uani 1 1 d . . . . .
O36 O 0.39719(7) 0.57454(13) 0.51251(7) 0.0275(3) Uani 1 1 d . . . . .
O44 O 0.56471(6) 0.52302(14) 0.61919(7) 0.0295(3) Uani 1 1 d . . . . .
O64 O 0.33524(8) 0.62208(14) 0.65206(7) 0.0331(3) Uani 1 1 d . . . . .
O34 O 0.48556(7) 0.56644(13) 0.35250(7) 0.0318(3) Uani 1 1 d . . . . .
O24 O 0.56099(7) 0.13021(15) 0.33542(7) 0.0357(3) Uani 1 1 d . . . . .
N63 N 0.25069(8) 0.47494(16) 0.66269(8) 0.0268(3) Uani 1 1 d . . . . .
N23 N 0.46813(8) 0.00539(16) 0.32212(8) 0.0285(3) Uani 1 1 d . . . . .
C55 C 0.24390(9) 0.34075(19) 0.67159(9) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.52507(10) 0.50520(19) 0.38328(9) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.48132(9) 0.17208(18) 0.48982(9) 0.0257(4) Uani 1 1 d . . . . .
C43 C 0.56034(10) 0.62219(19) 0.57600(9) 0.0274(4) Uani 1 1 d . . . . .
C60 C 0.30607(9) 0.28347(19) 0.67525(9) 0.0244(4) Uani 1 1 d . . . . .
C35 C 0.34925(9) 0.47743(19) 0.51046(9) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.45111(9) 0.30670(18) 0.39523(9) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.415501 0.370639 0.393867 0.030 Uiso 1 1 calc R U . . .
C38 C 0.50457(9) 0.63975(19) 0.53846(9) 0.0268(4) Uani 1 1 d . . . . .
C19 C 0.27110(10) 0.11543(19) 0.31775(9) 0.0277(4) Uani 1 1 d . . . . .
C45 C 0.51552(9) 0.43151(19) 0.62621(9) 0.0269(4) Uani 1 1 d . . . . .
C15 C 0.50153(10) 0.11986(19) 0.33039(9) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.55591(10) 0.33259(18) 0.45576(9) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.35067(9) 0.37579(19) 0.54926(9) 0.0262(4) Uani 1 1 d . . . . .
H48 H 0.321537 0.307933 0.541776 0.031 Uiso 1 1 calc R U . . .
C6 C 0.43660(9) 0.21355(18) 0.44834(9) 0.0259(4) Uani 1 1 d . . . . .
H6 H 0.393870 0.183011 0.452518 0.031 Uiso 1 1 calc R U . . .
C47 C 0.39699(9) 0.36443(19) 0.60484(9) 0.0256(4) Uani 1 1 d . . . . .
H47 H 0.414164 0.275484 0.605725 0.031 Uiso 1 1 calc R U . . .
C62 C 0.31549(10) 0.51139(18) 0.65993(9) 0.0262(4) Uani 1 1 d . . . . .
C28 C 0.47028(10) 0.07585(19) 0.54076(9) 0.0267(4) Uani 1 1 d . . . . .
C59 C 0.31200(10) 0.15128(19) 0.68458(9) 0.0269(4) Uani 1 1 d . . . . .
H59 H 0.353332 0.113345 0.687162 0.032 Uiso 1 1 calc R U . . .
C4 C 0.51345(9) 0.37803(18) 0.41137(9) 0.0253(4) Uani 1 1 d . . . . .
C49 C 0.30075(9) 0.50287(19) 0.46018(9) 0.0261(4) Uani 1 1 d . . . . .
C50 C 0.31584(10) 0.5798(2) 0.40725(10) 0.0302(4) Uani 1 1 d . . . . .
H50 H 0.357042 0.618039 0.403930 0.036 Uiso 1 1 calc R U . . .
C14 C 0.66274(10) 0.3582(2) 0.51513(10) 0.0299(4) Uani 1 1 d . . . . .
H14 H 0.654153 0.285315 0.539901 0.036 Uiso 1 1 calc R U . . .
C10 C 0.61666(10) 0.3997(2) 0.46975(9) 0.0269(4) Uani 1 1 d . . . . .
C37 C 0.45032(9) 0.55215(19) 0.54993(9) 0.0262(4) Uani 1 1 d . . . . .
C54 C 0.23796(10) 0.4479(2) 0.46421(10) 0.0297(4) Uani 1 1 d . . . . .
H54 H 0.226769 0.398275 0.499514 0.036 Uiso 1 1 calc R U . . .
C18 C 0.32295(10) 0.20439(19) 0.32304(9) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.314356 0.292906 0.326312 0.032 Uiso 1 1 calc R U . . .
C1 C 0.63032(10) 0.51126(19) 0.43479(9) 0.0276(4) Uani 1 1 d . . . . .
C17 C 0.38706(10) 0.15959(18) 0.32337(9) 0.0254(4) Uani 1 1 d . . . . .
C57 C 0.19445(11) 0.1343(2) 0.68679(9) 0.0320(4) Uani 1 1 d . . . . .
H57 H 0.156989 0.083344 0.690951 0.038 Uiso 1 1 calc R U . . .
C21 C 0.35014(11) -0.06363(19) 0.31496(9) 0.0299(4) Uani 1 1 d . . . . .
H21 H 0.359081 -0.152148 0.312801 0.036 Uiso 1 1 calc R U . . .
C61 C 0.35764(9) 0.38800(18) 0.66783(9) 0.0251(4) Uani 1 1 d . . . . .
C46 C 0.45376(9) 0.45578(19) 0.59343(9) 0.0258(4) Uani 1 1 d . . . . .
C39 C 0.50444(10) 0.7389(2) 0.49325(10) 0.0298(4) Uani 1 1 d . . . . .
H39 H 0.467734 0.751726 0.467773 0.036 Uiso 1 1 calc R U . . .
C22 C 0.40003(10) 0.02723(19) 0.31937(9) 0.0266(4) Uani 1 1 d . . . . .
C12 C 0.73387(10) 0.5350(2) 0.48588(11) 0.0344(4) Uani 1 1 d . . . . .
H12 H 0.773469 0.578737 0.490786 0.041 Uiso 1 1 calc R U . . .
C56 C 0.18724(10) 0.2675(2) 0.67741(9) 0.0294(4) Uani 1 1 d . . . . .
H56 H 0.145970 0.305771 0.675148 0.035 Uiso 1 1 calc R U . . .
C41 C 0.61348(10) 0.7997(2) 0.52467(10) 0.0329(4) Uani 1 1 d . . . . .
H41 H 0.649737 0.853702 0.519897 0.040 Uiso 1 1 calc R U . . .
C53 C 0.19230(10) 0.4664(2) 0.41620(10) 0.0321(4) Uani 1 1 d . . . . .
H53 H 0.151109 0.428019 0.419063 0.038 Uiso 1 1 calc R U . . .
C27 C 0.20121(10) 0.1635(2) 0.31491(10) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.194806 0.229689 0.346419 0.049 Uiso 1 1 calc R U . . .
H27B H 0.171794 0.092465 0.322953 0.049 Uiso 1 1 calc R U . . .
H27C H 0.192552 0.198769 0.273543 0.049 Uiso 1 1 calc R U . . .
C20 C 0.28568(11) -0.0168(2) 0.31390(9) 0.0305(4) Uani 1 1 d . . . . .
H20 H 0.251344 -0.075908 0.310507 0.037 Uiso 1 1 calc R U . . .
C58 C 0.25561(11) 0.07442(19) 0.69016(10) 0.0306(4) Uani 1 1 d . . . . .
C42 C 0.61473(10) 0.7020(2) 0.56988(10) 0.0311(4) Uani 1 1 d . . . . .
H42 H 0.651331 0.690269 0.595621 0.037 Uiso 1 1 calc R U . . .
C16 C 0.45121(9) 0.23209(18) 0.33036(9) 0.0256(4) Uani 1 1 d . . . . .
C40 C 0.55865(10) 0.8181(2) 0.48623(10) 0.0313(4) Uani 1 1 d . . . . .
H40 H 0.558546 0.883749 0.455853 0.038 Uiso 1 1 calc R U . . .
C26 C 0.46553(11) 0.3200(2) 0.27296(9) 0.0298(4) Uani 1 1 d . . . . .
H26A H 0.436115 0.392830 0.273395 0.045 Uiso 1 1 calc R U . . .
H26B H 0.459441 0.271453 0.234463 0.045 Uiso 1 1 calc R U . . .
H26C H 0.509978 0.350500 0.275185 0.045 Uiso 1 1 calc R U . . .
C52 C 0.20805(11) 0.5423(2) 0.36395(10) 0.0337(4) Uani 1 1 d . . . . .
H52 H 0.177427 0.554872 0.331783 0.040 Uiso 1 1 calc R U . . .
C33 C 0.51307(11) 0.0650(2) 0.59215(10) 0.0307(4) Uani 1 1 d . . . . .
H33 H 0.550078 0.117729 0.594251 0.037 Uiso 1 1 calc R U . . .
C29 C 0.41558(10) -0.0064(2) 0.53849(10) 0.0317(4) Uani 1 1 d . . . . .
H29 H 0.386931 -0.001492 0.504200 0.038 Uiso 1 1 calc R U . . .
C51 C 0.26965(11) 0.5994(2) 0.35973(11) 0.0345(4) Uani 1 1 d . . . . .
H51 H 0.280012 0.650951 0.324877 0.041 Uiso 1 1 calc R U . . .
C65 C 0.40077(10) 0.4003(2) 0.72683(10) 0.0302(4) Uani 1 1 d . . . . .
H65A H 0.427399 0.476931 0.723457 0.036 Uiso 1 1 calc R U . . .
H65B H 0.428518 0.325219 0.730235 0.036 Uiso 1 1 calc R U . . .
H65C H 0.373500 0.406427 0.763885 0.036 Uiso 1 1 calc R U . . .
C13 C 0.72073(10) 0.4256(2) 0.52289(10) 0.0348(5) Uani 1 1 d . . . . .
H13 H 0.751163 0.398052 0.552916 0.042 Uiso 1 1 calc R U . . .
C11 C 0.68857(10) 0.5790(2) 0.44194(10) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.697057 0.652630 0.417677 0.038 Uiso 1 1 calc R U . . .
C66 C 0.19653(11) 0.5647(2) 0.65519(10) 0.0331(4) Uani 1 1 d . . . . .
H66A H 0.168945 0.536107 0.620971 0.050 Uiso 1 1 calc R U . . .
H66B H 0.213254 0.649763 0.645852 0.050 Uiso 1 1 calc R U . . .
H66C H 0.171488 0.567600 0.693779 0.050 Uiso 1 1 calc R U . . .
C32 C 0.50065(12) -0.0244(2) 0.64037(10) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.529304 -0.030513 0.674616 0.042 Uiso 1 1 calc R U . . .
C30 C 0.40365(11) -0.0946(2) 0.58642(11) 0.0356(5) Uani 1 1 d . . . . .
H30 H 0.366925 -0.148074 0.584328 0.043 Uiso 1 1 calc R U . . .
C31 C 0.44606(11) -0.1042(2) 0.63776(11) 0.0365(5) Uani 1 1 d . . . . .
H31 H 0.437876 -0.163572 0.670088 0.044 Uiso 1 1 calc R U . . .
C25 C 0.49895(12) -0.1207(2) 0.31470(11) 0.0364(5) Uani 1 1 d . . . . .
H25A H 0.545757 -0.110923 0.316409 0.055 Uiso 1 1 calc R U . . .
H25B H 0.486651 -0.157296 0.274498 0.055 Uiso 1 1 calc R U . . .
H25C H 0.484840 -0.177217 0.348296 0.055 Uiso 1 1 calc R U . . .
C67 C 0.26132(13) -0.0706(2) 0.69852(12) 0.0413(5) Uani 1 1 d . . . . .
H67A H 0.267292 -0.110943 0.657806 0.062 Uiso 1 1 calc R U . . .
H67B H 0.222040 -0.103428 0.717902 0.062 Uiso 1 1 calc R U . . .
H67C H 0.298281 -0.089890 0.725172 0.062 Uiso 1 1 calc R U . . .


_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
O8 C7 1.404(2) . ?
O8 C9 1.358(2) . ?
O2 C3 1.380(2) . ?
O2 C1 1.376(2) . ?
O68 C45 1.204(3) . ?
O36 C35 1.398(2) . ?
O36 C37 1.359(2) . ?
O44 C43 1.370(3) . ?
O44 C45 1.383(2) . ?
O64 C62 1.219(2) . ?
O34 C3 1.211(2) . ?
O24 C15 1.221(2) . ?
N63 C55 1.400(3) . ?
N63 C62 1.374(3) . ?
N63 C66 1.448(2) . ?
N23 C15 1.371(3) . ?
N23 C22 1.407(3) . ?
N23 C25 1.449(3) . ?
C55 C60 1.400(3) . ?
C55 C56 1.384(3) . ?
C3 C4 1.455(3) . ?
C7 C6 1.332(3) . ?
C7 C28 1.477(3) . ?
C43 C38 1.396(3) . ?
C43 C42 1.386(3) . ?
C60 C59 1.380(3) . ?
C60 C61 1.512(3) . ?
C35 C48 1.327(3) . ?
C35 C49 1.472(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.502(3) . ?
C5 C4 1.506(3) . ?
C5 C16 1.567(3) . ?
C38 C37 1.447(3) . ?
C38 C39 1.396(3) . ?
C19 C18 1.403(3) . ?
C19 C27 1.509(3) . ?
C19 C20 1.395(3) . ?
C45 C46 1.457(3) . ?
C15 C16 1.544(3) . ?
C9 C4 1.357(3) . ?
C9 C10 1.448(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.508(3) . ?
C6 H6 0.9300 . ?
C47 H47 0.9800 . ?
C47 C61 1.569(3) . ?
C47 C46 1.510(3) . ?
C62 C61 1.542(3) . ?
C28 C33 1.394(3) . ?
C28 C29 1.401(3) . ?
C59 H59 0.9300 . ?
C59 C58 1.400(3) . ?
C49 C50 1.401(3) . ?
C49 C54 1.402(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C10 1.406(3) . ?
C14 C13 1.380(3) . ?
C10 C1 1.392(3) . ?
C37 C46 1.352(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(3) . ?
C1 C11 1.385(3) . ?
C17 C22 1.390(3) . ?
C17 C16 1.512(3) . ?
C57 H57 0.9300 . ?
C57 C56 1.393(3) . ?
C57 C58 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(3) . ?
C21 C20 1.400(3) . ?
C61 C65 1.527(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(3) . ?
C12 C11 1.383(3) . ?
C56 H56 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.384(3) . ?
C41 C40 1.393(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.386(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C20 H20 0.9300 . ?
C58 C67 1.507(3) . ?
C42 H42 0.9300 . ?
C16 C26 1.537(3) . ?
C40 H40 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C51 1.389(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.393(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(3) . ?
C51 H51 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 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
C9 O8 C7 117.08(15) . . ?
C1 O2 C3 121.47(15) . . ?
C37 O36 C35 116.98(15) . . ?
C43 O44 C45 122.06(15) . . ?
C55 N63 C66 124.61(17) . . ?
C62 N63 C55 111.70(16) . . ?
C62 N63 C66 123.66(17) . . ?
C15 N23 C22 110.96(16) . . ?
C15 N23 C25 124.54(17) . . ?
C22 N23 C25 124.46(17) . . ?
C60 C55 N63 109.46(17) . . ?
C56 C55 N63 129.13(18) . . ?
C56 C55 C60 121.41(18) . . ?
O2 C3 C4 117.91(17) . . ?
O34 C3 O2 116.82(17) . . ?
O34 C3 C4 125.26(18) . . ?
O8 C7 C28 112.64(16) . . ?
C6 C7 O8 121.37(17) . . ?
C6 C7 C28 125.91(18) . . ?
O44 C43 C38 121.68(17) . . ?
O44 C43 C42 116.83(18) . . ?
C42 C43 C38 121.46(19) . . ?
C55 C60 C61 108.92(16) . . ?
C59 C60 C55 120.16(18) . . ?
C59 C60 C61 130.92(18) . . ?
O36 C35 C49 111.37(16) . . ?
C48 C35 O36 121.92(18) . . ?
C48 C35 C49 126.69(18) . . ?
C6 C5 H5 107.7 . . ?
C6 C5 C4 108.00(16) . . ?
C6 C5 C16 109.67(15) . . ?
C4 C5 H5 107.7 . . ?
C4 C5 C16 115.74(15) . . ?
C16 C5 H5 107.7 . . ?
C43 C38 C37 116.56(18) . . ?
C39 C38 C43 118.83(18) . . ?
C39 C38 C37 124.61(18) . . ?
C18 C19 C27 120.05(17) . . ?
C20 C19 C18 118.73(19) . . ?
C20 C19 C27 121.21(18) . . ?
O68 C45 O44 116.79(17) . . ?
O68 C45 C46 125.90(18) . . ?
O44 C45 C46 117.32(17) . . ?
O24 C15 N23 125.35(18) . . ?
O24 C15 C16 126.44(18) . . ?
N23 C15 C16 108.20(16) . . ?
O8 C9 C10 114.97(16) . . ?
C4 C9 O8 123.61(18) . . ?
C4 C9 C10 121.42(18) . . ?
C35 C48 H48 118.2 . . ?
C35 C48 C47 123.52(18) . . ?
C47 C48 H48 118.2 . . ?
C7 C6 C5 123.88(18) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C48 C47 H47 108.1 . . ?
C48 C47 C61 108.90(15) . . ?
C48 C47 C46 107.95(16) . . ?
C61 C47 H47 108.1 . . ?
C46 C47 H47 108.1 . . ?
C46 C47 C61 115.47(16) . . ?
O64 C62 N63 125.31(18) . . ?
O64 C62 C61 126.86(18) . . ?
N63 C62 C61 107.83(16) . . ?
C33 C28 C7 121.46(18) . . ?
C33 C28 C29 118.43(19) . . ?
C29 C28 C7 120.11(18) . . ?
C60 C59 H59 120.1 . . ?
C60 C59 C58 119.79(18) . . ?
C58 C59 H59 120.1 . . ?
C3 C4 C5 118.92(17) . . ?
C9 C4 C3 119.08(18) . . ?
C9 C4 C5 121.71(17) . . ?
C50 C49 C35 121.68(18) . . ?
C50 C49 C54 118.46(18) . . ?
C54 C49 C35 119.85(17) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.41(19) . . ?
C51 C50 H50 119.8 . . ?
C10 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C10 120.0(2) . . ?
C14 C10 C9 124.38(18) . . ?
C1 C10 C9 117.18(18) . . ?
C1 C10 C14 118.43(18) . . ?
O36 C37 C38 114.00(17) . . ?
C46 C37 O36 123.96(17) . . ?
C46 C37 C38 122.03(18) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.84(19) . . ?
C53 C54 H54 119.6 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.60(18) . . ?
C17 C18 H18 120.2 . . ?
O2 C1 C10 121.52(17) . . ?
O2 C1 C11 116.52(18) . . ?
C11 C1 C10 121.95(19) . . ?
C18 C17 C22 120.33(17) . . ?
C18 C17 C16 130.67(17) . . ?
C22 C17 C16 108.95(17) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C58 C57 C56 122.47(19) . . ?
C22 C21 H21 121.4 . . ?
C22 C21 C20 117.26(18) . . ?
C20 C21 H21 121.4 . . ?
C60 C61 C47 109.44(15) . . ?
C60 C61 C62 102.09(15) . . ?
C60 C61 C65 112.03(16) . . ?
C62 C61 C47 108.72(15) . . ?
C65 C61 C47 113.97(15) . . ?
C65 C61 C62 109.90(16) . . ?
C45 C46 C47 118.69(17) . . ?
C37 C46 C45 119.44(18) . . ?
C37 C46 C47 121.64(17) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.21(19) . . ?
C40 C39 H39 119.9 . . ?
C17 C22 N23 109.96(17) . . ?
C21 C22 N23 128.28(18) . . ?
C21 C22 C17 121.74(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.65(19) . . ?
C55 C56 C57 117.41(18) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.88(19) . . ?
C40 C41 H41 119.6 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.04(19) . . ?
C52 C53 H53 120.0 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C21 122.34(18) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C59 C58 C67 120.4(2) . . ?
C57 C58 C59 118.75(18) . . ?
C57 C58 C67 120.86(19) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 C43 118.65(19) . . ?
C41 C42 H42 120.7 . . ?
C15 C16 C5 111.52(15) . . ?
C17 C16 C5 108.99(15) . . ?
C17 C16 C15 101.86(15) . . ?
C17 C16 C26 112.19(15) . . ?
C26 C16 C5 113.41(15) . . ?
C26 C16 C15 108.31(16) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.87(19) . . ?
C51 C52 H52 120.1 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 C11 H11 120.7 . . ?
C12 C11 C1 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
N63 C66 H66A 109.5 . . ?
N63 C66 H66B 109.5 . . ?
N63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C58 C67 H67A 109.5 . . ?
C58 C67 H67B 109.5 . . ?
C58 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
O8 C7 C6 C5 6.6(3) . . . . ?
O8 C7 C28 C33 15.2(2) . . . . ?
O8 C7 C28 C29 -165.42(17) . . . . ?
O8 C9 C4 C3 171.12(17) . . . . ?
O8 C9 C4 C5 -2.6(3) . . . . ?
O8 C9 C10 C14 0.7(3) . . . . ?
O8 C9 C10 C1 179.42(16) . . . . ?
O2 C3 C4 C5 -171.95(16) . . . . ?
O2 C3 C4 C9 14.2(3) . . . . ?
O2 C1 C11 C12 177.72(17) . . . . ?
O68 C45 C46 C47 5.6(3) . . . . ?
O68 C45 C46 C37 -169.0(2) . . . . ?
O36 C35 C48 C47 9.4(3) . . . . ?
O36 C35 C49 C50 24.0(2) . . . . ?
O36 C35 C49 C54 -156.95(17) . . . . ?
O36 C37 C46 C45 173.42(18) . . . . ?
O36 C37 C46 C47 -1.0(3) . . . . ?
O44 C43 C38 C37 3.2(3) . . . . ?
O44 C43 C38 C39 -177.00(17) . . . . ?
O44 C43 C42 C41 177.04(17) . . . . ?
O44 C45 C46 C47 -174.47(16) . . . . ?
O44 C45 C46 C37 11.0(3) . . . . ?
O64 C62 C61 C60 -179.63(19) . . . . ?
O64 C62 C61 C47 -64.0(2) . . . . ?
O64 C62 C61 C65 61.3(2) . . . . ?
O34 C3 C4 C5 8.1(3) . . . . ?
O34 C3 C4 C9 -165.79(19) . . . . ?
O24 C15 C16 C5 -63.4(3) . . . . ?
O24 C15 C16 C17 -179.53(19) . . . . ?
O24 C15 C16 C26 62.0(2) . . . . ?
N63 C55 C60 C59 179.42(17) . . . . ?
N63 C55 C60 C61 -0.3(2) . . . . ?
N63 C55 C56 C57 -179.25(19) . . . . ?
N63 C62 C61 C60 -0.20(19) . . . . ?
N63 C62 C61 C47 115.39(17) . . . . ?
N63 C62 C61 C65 -119.24(17) . . . . ?
N23 C15 C16 C5 118.10(17) . . . . ?
N23 C15 C16 C17 1.99(19) . . . . ?
N23 C15 C16 C26 -116.44(17) . . . . ?
C55 N63 C62 O64 179.46(19) . . . . ?
C55 N63 C62 C61 0.0(2) . . . . ?
C55 C60 C59 C58 0.2(3) . . . . ?
C55 C60 C61 C47 -114.75(17) . . . . ?
C55 C60 C61 C62 0.31(19) . . . . ?
C55 C60 C61 C65 117.83(17) . . . . ?
C3 O2 C1 C10 1.5(3) . . . . ?
C3 O2 C1 C11 -177.15(16) . . . . ?
C7 O8 C9 C4 -13.5(3) . . . . ?
C7 O8 C9 C10 165.77(15) . . . . ?
C7 C28 C33 C32 178.40(18) . . . . ?
C7 C28 C29 C30 -178.39(19) . . . . ?
C43 O44 C45 O68 170.12(18) . . . . ?
C43 O44 C45 C46 -9.8(3) . . . . ?
C43 C38 C37 O36 179.38(16) . . . . ?
C43 C38 C37 C46 -1.8(3) . . . . ?
C43 C38 C39 C40 -0.2(3) . . . . ?
C60 C55 C56 C57 -0.3(3) . . . . ?
C60 C59 C58 C57 -0.7(3) . . . . ?
C60 C59 C58 C67 178.28(19) . . . . ?
C35 O36 C37 C38 165.90(16) . . . . ?
C35 O36 C37 C46 -12.9(3) . . . . ?
C35 C48 C47 C61 105.3(2) . . . . ?
C35 C48 C47 C46 -20.7(2) . . . . ?
C35 C49 C50 C51 178.30(19) . . . . ?
C35 C49 C54 C53 -177.52(19) . . . . ?
C38 C43 C42 C41 -1.0(3) . . . . ?
C38 C37 C46 C45 -5.3(3) . . . . ?
C38 C37 C46 C47 -179.70(17) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C19 C18 C17 C22 -0.9(3) . . . . ?
C19 C18 C17 C16 -177.95(18) . . . . ?
C45 O44 C43 C38 2.8(3) . . . . ?
C45 O44 C43 C42 -175.24(17) . . . . ?
C15 N23 C22 C17 2.3(2) . . . . ?
C15 N23 C22 C21 -176.12(19) . . . . ?
C9 O8 C7 C6 11.5(2) . . . . ?
C9 O8 C7 C28 -165.54(15) . . . . ?
C9 C10 C1 O2 4.8(3) . . . . ?
C9 C10 C1 C11 -176.54(17) . . . . ?
C48 C35 C49 C50 -154.5(2) . . . . ?
C48 C35 C49 C54 24.5(3) . . . . ?
C48 C47 C61 C60 62.8(2) . . . . ?
C48 C47 C61 C62 -47.9(2) . . . . ?
C48 C47 C61 C65 -170.89(16) . . . . ?
C48 C47 C46 C45 -157.99(17) . . . . ?
C48 C47 C46 C37 16.4(2) . . . . ?
C6 C7 C28 C33 -161.72(19) . . . . ?
C6 C7 C28 C29 17.7(3) . . . . ?
C6 C5 C4 C3 -155.72(17) . . . . ?
C6 C5 C4 C9 18.0(2) . . . . ?
C6 C5 C16 C15 -57.6(2) . . . . ?
C6 C5 C16 C17 54.11(19) . . . . ?
C6 C5 C16 C26 179.86(16) . . . . ?
C62 N63 C55 C60 0.2(2) . . . . ?
C62 N63 C55 C56 179.25(19) . . . . ?
C28 C7 C6 C5 -176.78(17) . . . . ?
C28 C33 C32 C31 0.4(3) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C59 C60 C61 C47 65.6(3) . . . . ?
C59 C60 C61 C62 -179.4(2) . . . . ?
C59 C60 C61 C65 -61.9(3) . . . . ?
C4 C5 C6 C7 -20.1(2) . . . . ?
C4 C5 C16 C15 64.9(2) . . . . ?
C4 C5 C16 C17 176.57(16) . . . . ?
C4 C5 C16 C26 -57.7(2) . . . . ?
C4 C9 C10 C14 179.91(19) . . . . ?
C4 C9 C10 C1 -1.3(3) . . . . ?
C49 C35 C48 C47 -172.22(18) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C49 C54 C53 C52 -1.2(3) . . . . ?
C50 C49 C54 C53 1.6(3) . . . . ?
C14 C10 C1 O2 -176.31(17) . . . . ?
C14 C10 C1 C11 2.3(3) . . . . ?
C10 C9 C4 C3 -8.1(3) . . . . ?
C10 C9 C4 C5 178.21(17) . . . . ?
C10 C14 C13 C12 0.0(3) . . . . ?
C10 C1 C11 C12 -1.0(3) . . . . ?
C37 O36 C35 C48 8.7(3) . . . . ?
C37 O36 C35 C49 -169.91(16) . . . . ?
C37 C38 C39 C40 179.56(18) . . . . ?
C54 C49 C50 C51 -0.8(3) . . . . ?
C54 C53 C52 C51 0.1(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C17 C22 N23 -178.58(17) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C18 C17 C16 C5 58.8(2) . . . . ?
C18 C17 C16 C15 176.70(19) . . . . ?
C18 C17 C16 C26 -67.7(3) . . . . ?
C1 O2 C3 O34 168.97(17) . . . . ?
C1 O2 C3 C4 -11.0(2) . . . . ?
C61 C60 C59 C58 179.90(18) . . . . ?
C61 C47 C46 C45 79.9(2) . . . . ?
C61 C47 C46 C37 -105.7(2) . . . . ?
C46 C47 C61 C60 -175.61(16) . . . . ?
C46 C47 C61 C62 73.7(2) . . . . ?
C46 C47 C61 C65 -49.3(2) . . . . ?
C39 C38 C37 O36 -0.4(3) . . . . ?
C39 C38 C37 C46 178.45(19) . . . . ?
C22 N23 C15 O24 178.80(19) . . . . ?
C22 N23 C15 C16 -2.7(2) . . . . ?
C22 C17 C16 C5 -118.56(17) . . . . ?
C22 C17 C16 C15 -0.62(19) . . . . ?
C22 C17 C16 C26 114.99(18) . . . . ?
C22 C21 C20 C19 -0.7(3) . . . . ?
C56 C55 C60 C59 0.3(3) . . . . ?
C56 C55 C60 C61 -179.47(17) . . . . ?
C56 C57 C58 C59 0.7(3) . . . . ?
C56 C57 C58 C67 -178.3(2) . . . . ?
C53 C52 C51 C50 0.7(3) . . . . ?
C27 C19 C18 C17 -177.74(17) . . . . ?
C27 C19 C20 C21 178.51(18) . . . . ?
C20 C19 C18 C17 1.0(3) . . . . ?
C20 C21 C22 N23 179.07(19) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C58 C57 C56 C55 -0.2(3) . . . . ?
C42 C43 C38 C37 -178.81(17) . . . . ?
C42 C43 C38 C39 1.0(3) . . . . ?
C42 C41 C40 C39 0.4(3) . . . . ?
C16 C5 C6 C7 106.8(2) . . . . ?
C16 C5 C4 C3 80.9(2) . . . . ?
C16 C5 C4 C9 -105.3(2) . . . . ?
C16 C17 C22 N23 -0.9(2) . . . . ?
C16 C17 C22 C21 177.65(17) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
C33 C32 C31 C30 0.2(3) . . . . ?
C29 C28 C33 C32 -1.0(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C13 C14 C10 C9 176.95(18) . . . . ?
C13 C14 C10 C1 -1.8(3) . . . . ?
C13 C12 C11 C1 -0.9(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C66 N63 C55 C60 178.32(17) . . . . ?
C66 N63 C55 C56 -2.6(3) . . . . ?
C66 N63 C62 O64 1.3(3) . . . . ?
C66 N63 C62 C61 -178.14(17) . . . . ?
C25 N23 C15 O24 -3.4(3) . . . . ?
C25 N23 C15 C16 175.05(18) . . . . ?
C25 N23 C22 C17 -175.41(18) . . . . ?
C25 N23 C22 C21 6.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.564
_oxdiff_exptl_absorpt_empirical_full_min 0.506
