# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_yangy_201109_3
_database_code_depnum_ccdc_archive 'CCDC 2113366'
loop_
_audit_author_name
_audit_author_address
Li
;Shenzhen University
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H16 I N O2), C H2 Cl2'
_chemical_formula_sum            'C51 H34 Cl2 I2 N2 O4'
_chemical_formula_weight         1063.50
_chemical_absolute_configuration ad
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.46880(10)
_cell_length_b                   15.04240(10)
_cell_length_c                   14.45880(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.3440(10)
_cell_angle_gamma                90
_cell_volume                     2205.93(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39394
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1570
_cell_measurement_theta_min      3.1570
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    12.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49680
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.753
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -48.00   0.50    0.05    --  -46.62  -6.00  31.00   60
  2  ω    -35.00  -7.00   0.50    0.05    --  -46.62   6.00-153.00   56
  3  ω     34.00  59.00   0.50    0.05    --   46.62   6.00-153.00   50
  4  ω     10.00  35.00   0.50    0.05    --   46.62  -6.00  31.00   50
  5  ω    -90.00 -65.00   0.50    0.18    -- -100.00   6.00-153.00   50
  6  ω   -152.00-112.00   0.50    0.18    -- -100.00  -6.00  31.00   80
  7  ω    108.00 152.00   0.50    0.18    --  107.00   6.00-153.00   88
  8  ω     35.00 118.00   0.50    0.18    --  107.00  -6.00  31.00  166
  9  ω    -63.00 -30.00   0.50    0.05    --  -46.62 -57.00 -90.00   66
 10  ω    -81.00 -33.00   0.50    0.05    --  -46.62 -19.00 -60.00   96
 11  ω    -58.00 -31.00   0.50    0.05    --  -46.62 -57.00 -30.00   54
 12  ω    -70.00 -32.00   0.50    0.05    --  -46.62 -38.00   0.00   76
 13  ω    -55.00 -24.00   0.50    0.05    --  -46.62 -77.00 -90.00   62
 14  ω    -54.00 -28.00   0.50    0.05    --  -46.62 -68.00 -53.11   52
 15  ω    -53.00 -27.00   0.50    0.05    --  -46.62 -77.00 -30.00   52
 16  ω     27.00  64.00   0.50    0.05    --   46.62  77.00  30.00   74
 17  ω     23.00  75.00   0.50    0.05    --   46.62  77.00 -60.00  104
 18  ω     28.00  62.00   0.50    0.05    --   46.62  77.00   0.00   68
 19  ω     16.00  89.00   0.50    0.05    --   46.62-125.00-150.00  146
 20  ω     23.00  76.00   0.50    0.05    --   46.62  77.00 -90.00  106
 21  ω     23.00  48.00   0.50    0.05    --   46.62  77.00 -30.00   50
 22  ω     32.00  77.00   0.50    0.05    --   46.62  38.00   0.00   90
 23  ω     34.00  70.00   0.50    0.05    --   46.62  57.00 -30.00   72
 24  ω     46.00  73.00   0.50    0.05    --   46.62  38.00-120.00   54
 25  ω     83.00 115.00   0.50    0.05    --   46.62  38.00   0.00   64
 26  ω   -114.00 -80.00   0.50    0.18    -- -100.00 -68.00   1.32   68
 27  ω   -102.00 -76.00   0.50    0.18    -- -100.00 -78.00 -77.11   52
 28  ω   -113.00 -78.00   0.50    0.18    -- -100.00 -73.00-118.26   70
 29  ω   -163.00-138.00   0.50    0.18    -- -100.00 -78.00 -77.11   50
 30  ω   -173.00-117.00   0.50    0.18    -- -100.00 -77.00-120.00  112
 31  ω   -172.00 -87.00   0.50    0.18    -- -100.00 -53.00 -65.09  170
 32  ω   -116.00 -74.00   0.50    0.18    -- -100.00 -83.00   2.45   84
 33  ω   -101.00 -76.00   0.50    0.18    -- -100.00 -77.00-120.00   50
 34  ω   -173.00-110.00   0.50    0.18    -- -100.00 -77.00-150.00  126
 35  ω   -106.00 -76.00   0.50    0.18    -- -100.00 -77.00-150.00   60
 36  ω   -102.00 -73.00   0.50    0.18    -- -100.00 -83.00 -88.48   58
 37  ω   -164.00-138.00   0.50    0.18    -- -100.00 -80.00 -15.54   52
 38  ω   -170.00 -83.00   0.50    0.18    -- -100.00 -61.00 -90.00  174
 39  ω   -100.00 -75.00   0.50    0.18    -- -100.00 -82.00-129.49   50
 40  ω   -161.00-135.00   0.50    0.18    -- -100.00 -68.00   1.32   52
 41  ω   -164.00-125.00   0.50    0.18    -- -100.00 -83.00   2.45   78
 42  ω   -101.00 -75.00   0.50    0.18    -- -100.00 -82.00 -57.19   52
 43  ω   -164.00-138.00   0.50    0.18    -- -100.00 -82.00-129.49   52
 44  ω   -101.00 -76.00   0.50    0.18    -- -100.00 -78.00 -42.10   50
 45  ω   -102.00 -77.00   0.50    0.18    -- -100.00 -75.00   3.86   50
 46  ω    -98.00 -73.00   0.50    0.18    -- -100.00 -83.00-101.04   50
 47  ω   -104.00 -78.00   0.50    0.18    -- -100.00 -86.00  40.32   52
 48  ω   -118.00 -73.00   0.50    0.18    -- -100.00 -83.00 -78.40   90
 49  ω   -101.00 -76.00   0.50    0.18    -- -100.00 -77.00-145.61   50
 50  ω   -101.00 -76.00   0.50    0.18    -- -100.00 -77.00  30.00   50
 51  ω   -162.00-136.00   0.50    0.18    -- -100.00 -77.00-145.61   52
 52  ω   -107.00 -81.00   0.50    0.18    -- -100.00 -66.00 -87.86   52
 53  ω   -118.00 -75.00   0.50    0.18    -- -100.00 -83.00 -39.18   86
 54  ω   -101.00 -75.00   0.50    0.18    -- -100.00 -79.00 -12.46   52
 55  ω    -74.00 -28.00   0.50    0.18    -- -100.00  77.00 120.00   92
 56  ω   -162.00-136.00   0.50    0.18    -- -100.00 -83.00 -39.18   52
 57  ω   -107.00 -81.00   0.50    0.18    -- -100.00 -66.00-114.57   52
 58  ω   -108.00 -82.00   0.50    0.18    -- -100.00 -64.00-146.26   52
 59  ω   -105.00 -80.00   0.50    0.18    -- -100.00 -67.00-130.34   50
 60  ω   -105.00 -76.00   0.50    0.18    -- -100.00 -77.00 -90.00   58
 61  ω   -106.00 -76.00   0.50    0.18    -- -100.00 -77.00   0.00   60
 62  ω   -172.00 -74.00   0.50    0.18    -- -100.00 -82.00 -20.45  196
 63  ω   -172.00-125.00   0.50    0.18    -- -100.00 -45.00   0.00   94
 64  ω   -120.00 -85.00   0.50    0.18    -- -100.00 -45.00   0.00   70
 65  ω   -123.00 -95.00   0.50    0.18    -- -100.00  77.00 120.00   56
 66  ω   -122.00 -81.00   0.50    0.18    -- -100.00 -67.00 -67.60   82
 67  ω   -110.00 -76.00   0.50    0.18    -- -100.00 -80.00 -15.54   68
 68  ω   -169.00-108.00   0.50    0.18    -- -100.00 -83.00-101.04  122
 69  ω   -106.00 -75.00   0.50    0.18    -- -100.00 -80.00 -28.23   62
 70  ω   -111.00 -79.00   0.50    0.18    -- -100.00 -74.00  48.81   64
 71  ω   -130.00 -82.00   0.50    0.18    -- -100.00 -61.00 -30.00   96
 72  ω   -107.00 -81.00   0.50    0.18    -- -100.00 -66.00 -63.46   52
 73  ω     34.00 109.00   0.50    0.18    --  107.00 -94.00 -60.00  150
 74  ω     35.00  85.00   0.50    0.18    --  107.00 -94.00 -90.00  100
 75  ω     90.00 122.00   0.50    0.18    --  107.00 -61.00 -90.00   64
 76  ω     43.00  69.00   0.50    0.18    --  107.00 -61.00 -90.00   52
 77  ω     73.00 108.00   0.50    0.18    --  107.00 -94.00 -30.00   70
 78  ω    136.00 165.00   0.50    0.18    --  107.00  61.00-150.00   58
 79  ω     36.00  69.00   0.50    0.18    --  107.00 -94.00 -30.00   66
 80  ω     36.00 108.00   0.50    0.18    --  107.00 -94.00-120.00  144
 81  ω     37.00  70.00   0.50    0.18    --  107.00 -94.00  90.00   66
 82  ω     34.00  86.00   0.50    0.18    --  107.00 -94.00   0.00  104
;
_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      -0.0834837000
_diffrn_orient_matrix_UB_12      0.0044503000
_diffrn_orient_matrix_UB_13      -0.1038859000
_diffrn_orient_matrix_UB_21      -0.1267451000
_diffrn_orient_matrix_UB_22      -0.0077205000
_diffrn_orient_matrix_UB_23      0.0354136000
_diffrn_orient_matrix_UB_31      -0.0059862000
_diffrn_orient_matrix_UB_32      0.1020141000
_diffrn_orient_matrix_UB_33      0.0072621000
_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         0.817
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                8348
_reflns_number_total             8565
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 3615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.095
_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)+(0.0349P)²+2.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0698
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C8(H8), C43(H43), C5(H5), C7(H7), C18(H18), C6(H6),
 C24(H24), C27(H27), C19(H19), C57(H57), C25(H25), C16(H16), C47(H47), C36(H36),
  C34(H34), C56(H56), C42(H42), C48(H48), C53(H53), C37(H37), C35(H35),
 C14(H14), C45(H45), C46(H46), C54(H54), C28(H28), C17(H17), C55(H55)
2.c Tetrahedral OH refined with riding coordinates:
 O50(H50)
2.d Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_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
I29 I 0.36707(2) 0.40719(2) 0.69797(2) 0.02462(8) Uani 1 1 d . . . . .
I58 I 0.23488(3) 0.41268(3) -0.09153(2) 0.02972(9) Uani 1 1 d . . . . .
Cl61 Cl 0.40741(18) 0.68150(13) 0.63880(12) 0.0539(4) Uani 1 1 d . . . . .
Cl59 Cl 0.2270(2) 0.66109(18) 0.76165(18) 0.0739(6) Uani 1 1 d . . . . .
O30 O 0.1459(3) 0.5419(2) 0.1484(2) 0.0180(7) Uani 1 1 d . . . . .
O50 O 0.1452(4) 0.3043(2) 0.1342(3) 0.0247(8) Uani 1 1 d . . . . .
H50 H 0.122340 0.267791 0.169135 0.037 Uiso 1 1 calc R U . . .
O1 O 0.4505(2) 0.4073(3) 0.42160(17) 0.0189(5) Uani 1 1 d . . . . .
O21 O 0.6000(3) 0.2690(2) 0.6225(2) 0.0223(7) Uani 1 1 d . . . . .
H21 H 0.647525 0.233138 0.657787 0.034 Uiso 1 1 calc R U . . .
N22 N 0.3332(3) 0.3949(3) 0.2660(2) 0.0187(8) Uani 1 1 d . . . . .
N51 N 0.2401(4) 0.6438(3) 0.2620(3) 0.0206(8) Uani 1 1 d . . . . .
C13 C 0.7940(5) 0.3587(4) 0.6822(3) 0.0233(10) Uani 1 1 d . . . . .
H13 H 0.837711 0.311182 0.717496 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6643(4) 0.4195(5) 0.1522(3) 0.0276(11) Uani 1 1 d . . . . .
H26 H 0.734640 0.426052 0.124125 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4515(4) 0.4014(4) 0.2344(3) 0.0199(9) Uani 1 1 d . . . . .
C8 C 0.0882(4) 0.4022(4) 0.3229(3) 0.0228(9) Uani 1 1 d . . . . .
H8 H 0.082582 0.405907 0.257822 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3500(4) 0.4016(4) 0.5508(3) 0.0185(8) Uani 1 1 d . . . . .
C39 C 0.2451(4) 0.6007(3) 0.1859(3) 0.0179(8) Uani 1 1 d . . . . .
C12 C 0.6641(4) 0.3476(3) 0.6259(3) 0.0190(9) Uani 1 1 d . . . . .
C43 C -0.1844(5) 0.3160(3) -0.0170(3) 0.0239(10) Uani 1 1 d . . . . .
H43 H -0.255442 0.277713 -0.037928 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1030(4) 0.3918(3) 0.5173(3) 0.0230(10) Uani 1 1 d . . . . .
H5 H 0.107111 0.387851 0.582116 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7928(4) 0.5124(3) 0.6335(3) 0.0211(9) Uani 1 1 d . . . . .
C9 C 0.2120(4) 0.4006(4) 0.3875(3) 0.0192(8) Uani 1 1 d . . . . .
C7 C -0.0257(4) 0.3982(4) 0.3544(3) 0.0268(11) Uani 1 1 d . . . . .
H7 H -0.107351 0.399573 0.310506 0.032 Uiso 1 1 calc R U . . .
C44 C -0.1948(4) 0.4052(5) -0.0505(3) 0.0219(9) Uani 1 1 d . . . . .
C18 C 0.6627(5) 0.6588(3) 0.5329(4) 0.0253(10) Uani 1 1 d . . . . .
H18 H 0.619803 0.707628 0.499605 0.030 Uiso 1 1 calc R U . . .
C6 C -0.0188(5) 0.3923(4) 0.4515(3) 0.0281(12) Uani 1 1 d . . . . .
H6 H -0.095765 0.388585 0.472398 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2459(5) 0.4952(3) 0.0278(3) 0.0194(9) Uani 1 1 d . . . . .
C24 C 0.4650(5) 0.3449(4) 0.1606(3) 0.0258(10) Uani 1 1 d . . . . .
H24 H 0.401949 0.301267 0.138417 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5977(4) 0.4194(4) 0.5744(3) 0.0177(8) Uani 1 1 d . . . . .
C10 C 0.3326(4) 0.4012(4) 0.3546(3) 0.0181(8) Uani 1 1 d . . . . .
C27 C 0.6524(5) 0.4758(4) 0.2257(3) 0.0247(10) Uani 1 1 d . . . . .
H27 H 0.715851 0.519193 0.247737 0.030 Uiso 1 1 calc R U . . .
C49 C -0.0853(4) 0.4625(3) -0.0181(3) 0.0194(9) Uani 1 1 d . . . . .
C2 C 0.4595(4) 0.4088(4) 0.5192(3) 0.0186(7) Uani 1 1 d . . . . .
C19 C 0.5998(5) 0.5787(3) 0.5264(3) 0.0230(10) Uani 1 1 d . . . . .
H19 H 0.514474 0.573840 0.488059 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3500(4) 0.6123(3) 0.1365(3) 0.0182(9) Uani 1 1 d . . . . .
C57 C 0.1472(6) 0.6243(4) 0.3983(4) 0.0286(11) Uani 1 1 d . . . . .
H57 H 0.231347 0.612365 0.435675 0.034 Uiso 1 1 calc R U . . .
C40 C 0.0324(4) 0.4292(3) 0.0463(3) 0.0179(10) Uani 1 1 d . . . . .
C31 C 0.1485(4) 0.4877(3) 0.0718(3) 0.0161(8) Uani 1 1 d . . . . .
C25 C 0.5709(5) 0.3532(4) 0.1206(4) 0.0294(11) Uani 1 1 d . . . . .
H25 H 0.580027 0.314528 0.072473 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2192(4) 0.3973(3) 0.4867(3) 0.0185(9) Uani 1 1 d . . . . .
C16 C 0.8557(5) 0.5968(3) 0.6394(4) 0.0245(10) Uani 1 1 d . . . . .
H16 H 0.940811 0.603548 0.677547 0.029 Uiso 1 1 calc R U . . .
C47 C -0.2086(5) 0.5806(4) -0.1153(4) 0.0287(11) Uani 1 1 d . . . . .
H47 H -0.213309 0.639006 -0.137043 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5423(5) 0.6909(4) 0.1170(4) 0.0279(11) Uani 1 1 d . . . . .
H36 H 0.605583 0.734927 0.136639 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4499(5) 0.5740(4) 0.0078(4) 0.0272(10) Uani 1 1 d . . . . .
H34 H 0.452662 0.539310 -0.044986 0.033 Uiso 1 1 calc R U . . .
C56 C 0.0416(6) 0.6277(5) 0.4396(4) 0.0407(14) Uani 1 1 d . . . . .
H56 H 0.054640 0.616871 0.504629 0.049 Uiso 1 1 calc R U . . .
C42 C -0.0730(5) 0.2849(3) 0.0451(3) 0.0231(9) Uani 1 1 d . . . . .
H42 H -0.069905 0.226575 0.067033 0.028 Uiso 1 1 calc R U . . .
C48 C -0.0958(5) 0.5508(3) -0.0521(3) 0.0234(9) Uani 1 1 d . . . . .
H48 H -0.025307 0.589496 -0.031364 0.028 Uiso 1 1 calc R U . . .
C53 C 0.0011(5) 0.6578(4) 0.2455(4) 0.0278(10) Uani 1 1 d . . . . .
H53 H -0.013195 0.667213 0.180182 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4466(5) 0.6775(3) 0.1668(3) 0.0234(10) Uani 1 1 d . . . . .
H37 H 0.446644 0.711817 0.220260 0.028 Uiso 1 1 calc R U . . .
C35 C 0.5440(5) 0.6392(4) 0.0384(4) 0.0294(11) Uani 1 1 d . . . . .
H35 H 0.609091 0.648258 0.005727 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0376(5) 0.3412(3) 0.0762(3) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.8553(5) 0.4386(3) 0.6851(3) 0.0213(10) Uani 1 1 d . . . . .
H14 H 0.941159 0.444695 0.722193 0.026 Uiso 1 1 calc R U . . .
C45 C -0.3096(5) 0.4368(3) -0.1149(3) 0.0245(11) Uani 1 1 d . . . . .
H45 H -0.381276 0.399062 -0.135876 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6612(5) 0.5024(3) 0.5766(3) 0.0188(9) Uani 1 1 d . . . . .
C46 C -0.3163(5) 0.5233(4) -0.1470(4) 0.0310(11) Uani 1 1 d . . . . .
H46 H -0.392243 0.543760 -0.189759 0.037 Uiso 1 1 calc R U . . .
C54 C -0.1028(5) 0.6624(4) 0.2885(5) 0.0371(13) Uani 1 1 d . . . . .
H54 H -0.186741 0.676067 0.251778 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5458(4) 0.4674(3) 0.2663(3) 0.0218(9) Uani 1 1 d . . . . .
H28 H 0.537383 0.505821 0.314810 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3502(5) 0.5596(3) 0.0556(3) 0.0211(9) Uani 1 1 d . . . . .
C17 C 0.7928(5) 0.6679(4) 0.5900(4) 0.0301(11) Uani 1 1 d . . . . .
H17 H 0.835495 0.722520 0.593848 0.036 Uiso 1 1 calc R U . . .
C52 C 0.1275(5) 0.6390(3) 0.3006(3) 0.0233(10) Uani 1 1 d . . . . .
C55 C -0.0839(6) 0.6471(5) 0.3845(5) 0.0441(16) Uani 1 1 d . . . . .
H55 H -0.154819 0.649728 0.412453 0.053 Uiso 1 1 calc R U . . .
C60 C 0.2742(7) 0.7281(5) 0.6757(5) 0.0524(18) Uani 1 1 d . . . . .
H60A H 0.199806 0.734980 0.620773 0.063 Uiso 1 1 calc R U . . .
H60B H 0.298699 0.786574 0.702412 0.063 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
I29 C3 2.093(4) . ?
I58 C32 2.106(4) . ?
Cl61 C60 1.758(7) . ?
Cl59 C60 1.763(9) . ?
O30 C39 1.370(5) . ?
O30 C31 1.381(5) . ?
O50 H50 0.8200 . ?
O50 C41 1.347(6) . ?
O1 C10 1.370(4) . ?
O1 C2 1.391(4) . ?
O21 H21 0.8200 . ?
O21 C12 1.355(6) . ?
N22 C23 1.426(5) . ?
N22 C10 1.286(5) . ?
N51 C39 1.289(6) . ?
N51 C52 1.425(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.411(7) . ?
C13 C14 1.359(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(8) . ?
C26 C25 1.392(8) . ?
C23 C24 1.398(7) . ?
C23 C28 1.396(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(5) . ?
C8 C7 1.378(6) . ?
C3 C2 1.339(6) . ?
C3 C4 1.452(5) . ?
C39 C38 1.461(6) . ?
C12 C11 1.394(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.422(9) . ?
C43 C42 1.366(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C5 C4 1.396(6) . ?
C15 C16 1.423(7) . ?
C15 C14 1.405(7) . ?
C15 C20 1.427(6) . ?
C9 C10 1.455(6) . ?
C9 C4 1.419(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(7) . ?
C44 C49 1.418(6) . ?
C44 C45 1.408(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(7) . ?
C18 C17 1.414(7) . ?
C6 H6 0.9300 . ?
C32 C31 1.333(7) . ?
C32 C33 1.440(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C11 C2 1.478(5) . ?
C11 C20 1.412(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(7) . ?
C49 C40 1.438(6) . ?
C49 C48 1.411(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.423(7) . ?
C38 C37 1.400(6) . ?
C38 C33 1.413(7) . ?
C57 H57 0.9300 . ?
C57 C56 1.381(8) . ?
C57 C52 1.394(7) . ?
C40 C31 1.472(6) . ?
C40 C41 1.389(7) . ?
C25 H25 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.362(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(7) . ?
C47 C46 1.403(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(7) . ?
C36 C35 1.382(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(8) . ?
C34 C33 1.405(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.389(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.416(7) . ?
C48 H48 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.381(8) . ?
C53 C52 1.394(7) . ?
C37 H37 0.9300 . ?
C35 H35 0.9300 . ?
C14 H14 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.378(8) . ?
C46 H46 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.372(10) . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C55 H55 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
C39 O30 C31 122.4(4) . . ?
C41 O50 H50 109.5 . . ?
C10 O1 C2 122.8(3) . . ?
C12 O21 H21 109.5 . . ?
C10 N22 C23 122.2(3) . . ?
C39 N51 C52 121.4(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C24 C23 N22 117.5(4) . . ?
C28 C23 N22 122.9(4) . . ?
C28 C23 C24 119.2(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C2 C3 I29 118.6(3) . . ?
C2 C3 C4 122.5(3) . . ?
C4 C3 I29 118.7(3) . . ?
O30 C39 C38 118.0(4) . . ?
N51 C39 O30 118.5(4) . . ?
N51 C39 C38 123.5(4) . . ?
O21 C12 C13 121.4(4) . . ?
O21 C12 C11 118.7(4) . . ?
C11 C12 C13 119.9(4) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(4) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C16 C15 C20 119.7(4) . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 C20 118.6(5) . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 C4 119.0(4) . . ?
C4 C9 C10 119.8(3) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C49 C44 C43 118.2(4) . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 C49 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C31 C32 I58 116.6(3) . . ?
C31 C32 C33 122.7(4) . . ?
C33 C32 I58 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C12 C11 C2 119.8(5) . . ?
C12 C11 C20 120.2(4) . . ?
C20 C11 C2 120.0(5) . . ?
O1 C10 C9 118.1(3) . . ?
N22 C10 O1 118.9(3) . . ?
N22 C10 C9 122.9(3) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C44 C49 C40 119.7(5) . . ?
C48 C49 C44 118.0(4) . . ?
C48 C49 C40 122.3(4) . . ?
O1 C2 C11 111.2(3) . . ?
C3 C2 O1 119.7(3) . . ?
C3 C2 C11 129.1(3) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 C33 120.2(4) . . ?
C33 C38 C39 119.6(4) . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C52 120.0(5) . . ?
C52 C57 H57 120.0 . . ?
C49 C40 C31 118.4(4) . . ?
C41 C40 C49 119.7(4) . . ?
C41 C40 C31 121.7(4) . . ?
O30 C31 C40 112.0(4) . . ?
C32 C31 O30 120.1(4) . . ?
C32 C31 C40 127.8(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C5 C4 C3 124.0(4) . . ?
C5 C4 C9 119.3(4) . . ?
C9 C4 C3 116.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C46 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C57 C56 H56 119.9 . . ?
C57 C56 C55 120.3(6) . . ?
C55 C56 H56 119.9 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
C49 C48 H48 119.4 . . ?
C47 C48 C49 121.2(5) . . ?
C47 C48 H48 119.4 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.7(5) . . ?
C52 C53 H53 120.2 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
O50 C41 C40 123.3(4) . . ?
O50 C41 C42 116.3(4) . . ?
C40 C41 C42 120.4(4) . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C11 C20 C15 119.2(4) . . ?
C11 C20 C19 123.5(4) . . ?
C19 C20 C15 117.3(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.5 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C38 C33 C32 116.8(4) . . ?
C34 C33 C32 124.8(4) . . ?
C34 C33 C38 118.4(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C57 C52 N51 118.5(4) . . ?
C53 C52 N51 121.7(5) . . ?
C53 C52 C57 119.5(5) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 C56 119.6(5) . . ?
C54 C55 H55 120.2 . . ?
Cl61 C60 Cl59 111.6(4) . . ?
Cl61 C60 H60A 109.3 . . ?
Cl61 C60 H60B 109.3 . . ?
Cl59 C60 H60A 109.3 . . ?
Cl59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?

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
I29 C3 C2 O1 -178.5(4) . . . . ?
I29 C3 C2 C11 0.9(9) . . . . ?
I29 C3 C4 C5 -3.6(7) . . . . ?
I29 C3 C4 C9 175.2(4) . . . . ?
I58 C32 C31 O30 -177.5(3) . . . . ?
I58 C32 C31 C40 -0.9(6) . . . . ?
I58 C32 C33 C38 179.9(3) . . . . ?
I58 C32 C33 C34 0.6(7) . . . . ?
O30 C39 C38 C37 174.0(4) . . . . ?
O30 C39 C38 C33 -3.5(6) . . . . ?
O21 C12 C11 C2 1.1(6) . . . . ?
O21 C12 C11 C20 179.7(4) . . . . ?
N22 C23 C24 C25 174.0(5) . . . . ?
N22 C23 C28 C27 -173.5(4) . . . . ?
N51 C39 C38 C37 -4.9(7) . . . . ?
N51 C39 C38 C33 177.6(4) . . . . ?
C13 C12 C11 C2 -177.1(4) . . . . ?
C13 C12 C11 C20 1.6(7) . . . . ?
C26 C27 C28 C23 1.0(7) . . . . ?
C23 N22 C10 O1 -5.4(8) . . . . ?
C23 N22 C10 C9 175.8(5) . . . . ?
C23 C24 C25 C26 -1.3(8) . . . . ?
C8 C9 C10 O1 174.5(5) . . . . ?
C8 C9 C10 N22 -6.6(9) . . . . ?
C8 C9 C4 C3 -176.1(5) . . . . ?
C8 C9 C4 C5 2.7(8) . . . . ?
C8 C7 C6 C5 1.1(9) . . . . ?
C39 O30 C31 C32 -4.1(6) . . . . ?
C39 O30 C31 C40 178.7(4) . . . . ?
C39 N51 C52 C57 132.8(5) . . . . ?
C39 N51 C52 C53 -54.2(7) . . . . ?
C39 C38 C37 C36 -177.1(4) . . . . ?
C39 C38 C33 C32 -1.2(6) . . . . ?
C39 C38 C33 C34 178.1(4) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C12 C11 C2 O1 -108.0(5) . . . . ?
C12 C11 C2 C3 72.5(8) . . . . ?
C12 C11 C20 C15 -1.2(6) . . . . ?
C12 C11 C20 C19 -179.7(4) . . . . ?
C43 C44 C49 C40 0.6(6) . . . . ?
C43 C44 C49 C48 179.6(4) . . . . ?
C43 C44 C45 C46 -179.2(5) . . . . ?
C43 C42 C41 O50 -177.4(4) . . . . ?
C43 C42 C41 C40 2.1(7) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C9 C8 C7 C6 -0.3(10) . . . . ?
C7 C8 C9 C10 177.5(5) . . . . ?
C7 C8 C9 C4 -1.7(9) . . . . ?
C44 C43 C42 C41 -1.6(7) . . . . ?
C44 C49 C40 C31 174.5(4) . . . . ?
C44 C49 C40 C41 0.0(6) . . . . ?
C44 C49 C48 C47 -0.4(7) . . . . ?
C44 C45 C46 C47 -0.2(8) . . . . ?
C18 C19 C20 C15 -0.9(7) . . . . ?
C18 C19 C20 C11 177.6(4) . . . . ?
C6 C5 C4 C3 176.9(5) . . . . ?
C6 C5 C4 C9 -1.9(8) . . . . ?
C24 C23 C28 C27 -0.7(7) . . . . ?
C10 O1 C2 C3 1.9(9) . . . . ?
C10 O1 C2 C11 -177.7(5) . . . . ?
C10 N22 C23 C24 141.2(5) . . . . ?
C10 N22 C23 C28 -45.9(7) . . . . ?
C10 C9 C4 C3 4.6(8) . . . . ?
C10 C9 C4 C5 -176.5(5) . . . . ?
C27 C26 C25 C24 1.6(8) . . . . ?
C49 C44 C45 C46 0.1(7) . . . . ?
C49 C40 C31 O30 86.6(5) . . . . ?
C49 C40 C31 C32 -90.3(6) . . . . ?
C49 C40 C41 O50 178.2(4) . . . . ?
C49 C40 C41 C42 -1.3(7) . . . . ?
C2 O1 C10 N22 -175.9(5) . . . . ?
C2 O1 C10 C9 3.1(8) . . . . ?
C2 C3 C4 C5 -178.5(5) . . . . ?
C2 C3 C4 C9 0.3(8) . . . . ?
C2 C11 C20 C15 177.4(4) . . . . ?
C2 C11 C20 C19 -1.1(6) . . . . ?
C19 C18 C17 C16 -0.5(8) . . . . ?
C57 C56 C55 C54 0.4(10) . . . . ?
C40 C49 C48 C47 178.6(5) . . . . ?
C31 O30 C39 N51 -174.7(4) . . . . ?
C31 O30 C39 C38 6.4(6) . . . . ?
C31 C32 C33 C38 3.7(7) . . . . ?
C31 C32 C33 C34 -175.7(5) . . . . ?
C31 C40 C41 O50 3.8(7) . . . . ?
C31 C40 C41 C42 -175.6(4) . . . . ?
C25 C26 C27 C28 -1.4(8) . . . . ?
C4 C3 C2 O1 -3.6(9) . . . . ?
C4 C3 C2 C11 175.9(6) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C4 C9 C10 O1 -6.3(8) . . . . ?
C4 C9 C10 N22 172.6(5) . . . . ?
C16 C15 C14 C13 177.7(5) . . . . ?
C16 C15 C20 C11 -177.3(4) . . . . ?
C16 C15 C20 C19 1.2(7) . . . . ?
C56 C57 C52 N51 173.8(5) . . . . ?
C56 C57 C52 C53 0.7(8) . . . . ?
C42 C43 C44 C49 0.3(7) . . . . ?
C42 C43 C44 C45 179.7(5) . . . . ?
C48 C49 C40 C31 -4.5(7) . . . . ?
C48 C49 C40 C41 -179.0(4) . . . . ?
C48 C47 C46 C45 0.0(8) . . . . ?
C53 C54 C55 C56 0.7(10) . . . . ?
C37 C38 C33 C32 -178.8(4) . . . . ?
C37 C38 C33 C34 0.6(7) . . . . ?
C37 C36 C35 C34 0.6(8) . . . . ?
C35 C36 C37 C38 -1.0(7) . . . . ?
C35 C34 C33 C32 178.2(5) . . . . ?
C35 C34 C33 C38 -1.1(7) . . . . ?
C41 C40 C31 O30 -99.0(5) . . . . ?
C41 C40 C31 C32 84.2(6) . . . . ?
C14 C13 C12 O21 -179.3(4) . . . . ?
C14 C13 C12 C11 -1.2(7) . . . . ?
C14 C15 C16 C17 -179.0(5) . . . . ?
C14 C15 C20 C11 0.5(6) . . . . ?
C14 C15 C20 C19 179.1(4) . . . . ?
C45 C44 C49 C40 -178.9(4) . . . . ?
C45 C44 C49 C48 0.2(6) . . . . ?
C20 C15 C16 C17 -1.3(7) . . . . ?
C20 C15 C14 C13 -0.1(7) . . . . ?
C20 C11 C2 O1 73.4(6) . . . . ?
C20 C11 C2 C3 -106.1(7) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C54 C53 C52 N51 -172.4(5) . . . . ?
C54 C53 C52 C57 0.5(8) . . . . ?
C28 C23 C24 C25 0.8(7) . . . . ?
C33 C32 C31 O30 -1.1(7) . . . . ?
C33 C32 C31 C40 175.5(4) . . . . ?
C33 C38 C37 C36 0.4(7) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C52 N51 C39 O30 -7.1(7) . . . . ?
C52 N51 C39 C38 171.7(4) . . . . ?
C52 C57 C56 C55 -1.1(9) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?

_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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.819
