# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_220159lt2_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2cpzbd
_database_code_depnum_ccdc_archive 'CCDC 2195864'
loop_
_audit_author_name
_audit_author_address
'Chandrima Maitra'
;National Tsing Hua University
India
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_220159lt2_auto      
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From Br2             3.20 eA-3
RESPONSE: The Alert B of 220159lt2 are because of the residue electron density around Br.
;
# Added during the CSD deposition process: Tuesday 09 August 2022 01:59 PM
# end Validation Reply Form

_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H33 Br N2 O3)'
_chemical_formula_sum            'C64 H66 Br2 N4 O6'
_chemical_formula_weight         1147.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br'
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'
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                   15.7300(5)
_cell_length_b                   9.1404(3)
_cell_length_c                   38.2854(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5504.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38909
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0490
_cell_measurement_theta_min      4.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            74707
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_min         4.620
_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-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  46.00   0.50   11.33    --   57.89-125.00-120.00   52
  2  ω     46.00 100.00   0.50   11.33    --   57.89  15.00 -60.00  108
  3  ω     38.00  93.00   0.50   11.33    --   57.89  15.00  60.00  110
  4  ω     23.00  65.00   0.50   11.33    --   57.89-125.00 120.00   84
  5  ω     45.00  93.00   0.50   11.33    --   57.89  15.00   0.00   96
  6  ω   -105.00 -44.00   0.50   11.33    --  -60.97 -15.00  90.00  122
  7  ω   -106.00 -49.00   0.50   11.33    --  -60.97 -15.00 -30.00  114
  8  ω   -102.00 -47.00   0.50   11.33    --  -60.97 -15.00  30.00  110
  9  ω     45.00  92.00   0.50   11.33    --   71.10-125.00 -30.00   94
 10  ω     27.00  93.00   0.50   11.33    --   71.10-125.00  30.00  132
 11  ω     38.00  64.00   0.50   11.33    --   71.10-125.00 -60.00   52
 12  ω    -86.00 -39.00   0.50   11.33    --  -73.68 125.00 -30.00   94
 13  ω   -117.00 -61.00   0.50   11.33    --  -73.68 -15.00-120.00  112
 14  ω    -94.00 -42.00   0.50   11.33    --  -73.68 125.00  60.00  104
 15  ω   -116.00 -57.00   0.50   11.33    --  -73.68 -15.00-180.00  118
 16  ω    -96.00 -36.00   0.50   11.33    --  -74.02 125.00 150.00  120
 17  ω     51.00  85.00   0.50   11.33    --   74.39  15.00 -90.00   68
 18  ω     52.00 119.00   0.50   11.33    --   74.39  15.00-180.00  134
 19  ω     54.00 113.00   0.50   11.33    --   74.39  15.00 120.00  118
 20  ω     57.00 117.00   0.50   11.33    --   74.39  15.00  30.00  120
 21  ω     31.00  96.00   0.50   11.33    --   74.39-125.00-150.00  130
 22  ω     53.00  96.00   0.50   11.33    --   74.39-125.00-180.00   86
 23  ω    -99.00 -67.00   0.50   11.33    --  -78.57 121.00 104.86   64
 24  ω    -96.00 -71.00   0.50   11.33    --  -78.57 116.00 -10.55   50
 25  ω    -64.00 -38.00   0.50   11.33    --  -78.57 140.00 -42.82   52
 26  ω    -98.00 -73.00   0.50   11.33    --  -78.57 120.00 166.97   50
 27  ω    -72.00 -46.00   0.50   11.33    --  -78.57 116.00  22.77   52
 28  ω    -95.00 -38.00   0.50   11.33    --  -78.57 115.00 -79.15  114
 29  ω    -63.00 -37.00   0.50   11.33    --  -78.57 121.00 104.86   52
 30  ω     72.00  97.00   0.50   11.33    --   78.57-117.00 139.55   50
 31  ω     40.00  99.00   0.50   11.33    --   78.57-121.00 -46.85  118
 32  ω     50.00  76.00   0.50   11.33    --   78.57-122.00 127.78   52
 33  ω     75.00 100.00   0.50   11.33    --   78.57-124.00-124.72   50
 34  ω     75.00 100.00   0.50   11.33    --   78.57-123.00  33.51   50
 35  ω     75.00 100.00   0.50   11.33    --   78.57-123.00  45.79   50
 36  ω     70.00  95.00   0.50   11.33    --   78.57-114.00 179.13   50
 37  ω     41.00 101.00   0.50   11.33    --   78.57-125.00 -84.32  120
 38  ω     41.00  66.00   0.50   11.33    --   78.57-123.00  33.51   50
 39  ω     74.00  99.00   0.50   11.33    --   78.57-121.00  -7.10   50
 40  ω     43.00  97.00   0.50   11.33    --   78.57-116.00  84.22  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0635272000
_diffrn_orient_matrix_UB_12      -0.0280101000
_diffrn_orient_matrix_UB_13      0.0516459000
_diffrn_orient_matrix_UB_21      -0.0356307000
_diffrn_orient_matrix_UB_22      0.0028013000
_diffrn_orient_matrix_UB_23      0.1565864000
_diffrn_orient_matrix_UB_31      -0.0655403000
_diffrn_orient_matrix_UB_32      -0.0286801000
_diffrn_orient_matrix_UB_33      -0.0351719000
_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         0.871
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                9634
_reflns_number_total             10377
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.227
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.075
_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)+(0.1443P)²+4.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
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
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C16(H16),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
  C39(H39), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60),
 C61(H61), C62(H62), C64(H64)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_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 0.42736(6) 0.30614(9) 0.52780(2) 0.0416(3) Uani 1 1 d . . . . .
C1 C 0.2205(4) 0.3561(7) 0.40586(18) 0.0196(12) Uani 1 1 d . . . . .
C2 C 0.2243(4) 0.2117(8) 0.3864(2) 0.0220(13) Uani 1 1 d . . . . .
C3 C 0.1805(4) 0.1042(8) 0.40869(17) 0.0205(13) Uani 1 1 d . . . . .
C4 C 0.1670(4) -0.0457(7) 0.40276(19) 0.0236(13) Uani 1 1 d . . . . .
H4 H 0.185937 -0.091060 0.381832 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1251(4) -0.1259(8) 0.4285(2) 0.0290(15) Uani 1 1 d . . . . .
H5 H 0.114233 -0.226808 0.424580 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0990(5) -0.0629(9) 0.4594(2) 0.0338(16) Uani 1 1 d . . . . .
H6 H 0.070599 -0.120463 0.476450 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1141(5) 0.0848(8) 0.46572(19) 0.0269(15) Uani 1 1 d . . . . .
H7 H 0.097037 0.127898 0.487189 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1541(4) 0.1683(8) 0.44044(19) 0.0198(14) Uani 1 1 d . . . . .
C9 C 0.1732(5) 0.3258(8) 0.4399(2) 0.0238(16) Uani 1 1 d . . . . .
C10 C 0.2109(4) 0.5083(7) 0.39030(17) 0.0217(13) Uani 1 1 d . . . . .
H10A H 0.149956 0.533286 0.387773 0.026 Uiso 1 1 calc R U . . .
H10B H 0.237935 0.581837 0.405683 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3487(4) 0.2109(9) 0.42771(19) 0.0230(13) Uani 1 1 d . . . . .
C12 C 0.3869(4) 0.0774(8) 0.42113(19) 0.0256(13) Uani 1 1 d . . . . .
H12 H 0.377875 0.029591 0.399411 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4384(4) 0.0133(9) 0.4463(2) 0.0332(17) Uani 1 1 d . . . . .
H13 H 0.464627 -0.078295 0.441594 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4520(5) 0.0811(9) 0.4781(2) 0.0329(15) Uani 1 1 d . . . . .
H14 H 0.488074 0.038220 0.495167 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4118(5) 0.2131(11) 0.4844(2) 0.0333(18) Uani 1 1 d . . . . .
C16 C 0.3616(5) 0.2839(10) 0.4589(2) 0.0266(14) Uani 1 1 d . . . . .
H16 H 0.337791 0.377791 0.462937 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3544(4) 0.6864(7) 0.3442(2) 0.0233(15) Uani 1 1 d . . . . .
C18 C 0.3659(4) 0.8382(8) 0.3288(2) 0.0253(15) Uani 1 1 d . . . . .
H18A H 0.427446 0.858570 0.326377 0.030 Uiso 1 1 calc R U . . .
H18B H 0.341975 0.911209 0.345186 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3233(5) 0.8566(8) 0.2932(2) 0.0303(16) Uani 1 1 d . . . . .
H19A H 0.329405 0.958878 0.285033 0.036 Uiso 1 1 calc R U . . .
H19B H 0.350615 0.791458 0.275829 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2318(5) 0.8189(7) 0.2966(2) 0.0277(15) Uani 1 1 d . . . . .
H20A H 0.204773 0.825635 0.273347 0.033 Uiso 1 1 calc R U . . .
H20B H 0.204205 0.892282 0.311930 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2151(5) 0.6669(8) 0.3116(2) 0.0247(15) Uani 1 1 d . . . . .
C22 C 0.3841(5) 0.6903(8) 0.3830(2) 0.0315(17) Uani 1 1 d . . . . .
H22A H 0.442914 0.725485 0.384178 0.047 Uiso 1 1 calc R U . . .
H22B H 0.380870 0.591703 0.392969 0.047 Uiso 1 1 calc R U . . .
H22C H 0.347254 0.756344 0.396353 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4082(4) 0.5719(8) 0.3251(2) 0.0321(16) Uani 1 1 d . . . . .
H23A H 0.398417 0.579587 0.299923 0.048 Uiso 1 1 calc R U . . .
H23B H 0.392216 0.473842 0.333140 0.048 Uiso 1 1 calc R U . . .
H23C H 0.468545 0.588907 0.330124 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2359(5) 0.5493(8) 0.28428(19) 0.0279(14) Uani 1 1 d . . . . .
H24A H 0.192093 0.549419 0.266086 0.042 Uiso 1 1 calc R U . . .
H24B H 0.237617 0.453153 0.295568 0.042 Uiso 1 1 calc R U . . .
H24C H 0.291372 0.570341 0.273735 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1195(4) 0.6534(8) 0.3202(2) 0.0266(13) Uani 1 1 d . . . . .
H25A H 0.105374 0.719507 0.339512 0.040 Uiso 1 1 calc R U . . .
H25B H 0.106634 0.552439 0.327020 0.040 Uiso 1 1 calc R U . . .
H25C H 0.085900 0.679685 0.299601 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2158(4) 0.2041(7) 0.34701(17) 0.0165(12) Uani 1 1 d . . . . .
C27 C 0.1293(4) 0.2249(8) 0.33209(18) 0.0169(13) Uani 1 1 d . . . . .
C28 C 0.1213(4) 0.2025(7) 0.29564(19) 0.0204(13) Uani 1 1 d . . . . .
H28 H 0.167383 0.167338 0.281991 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0432(5) 0.2343(9) 0.2808(2) 0.0233(16) Uani 1 1 d . . . . .
H29 H 0.037082 0.227274 0.256137 0.028 Uiso 1 1 calc R U . . .
C30 C -0.0250(4) 0.2752(9) 0.3002(2) 0.0256(15) Uani 1 1 d . . . . .
H30 H -0.078340 0.289784 0.289115 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0180(4) 0.2954(7) 0.3350(2) 0.0236(14) Uani 1 1 d . . . . .
H31 H -0.065166 0.328161 0.348373 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0614(4) 0.2665(9) 0.3512(2) 0.0225(17) Uani 1 1 d . . . . .
H32 H 0.066750 0.276666 0.375802 0.027 Uiso 1 1 calc R U . . .
N1 N 0.3018(4) 0.2798(7) 0.40026(17) 0.0204(11) Uani 1 1 d . . . . .
N2 N 0.2608(3) 0.6587(6) 0.34507(15) 0.0193(11) Uani 1 1 d . . . . .
O1 O 0.1540(4) 0.4175(6) 0.46105(14) 0.0299(11) Uani 1 1 d . . . . .
O2 O 0.2792(3) 0.1753(5) 0.32937(13) 0.0215(10) Uani 1 1 d . . . . .
O3 O 0.2505(3) 0.5072(5) 0.35760(11) 0.0185(8) Uani 1 1 d . . . . .
Br2 Br 0.31885(6) 0.69448(9) 0.47770(2) 0.0405(3) Uani 1 1 d . . . . .
C33 C 0.5267(4) 0.6394(7) 0.59889(17) 0.0200(13) Uani 1 1 d . . . . .
C34 C 0.5249(4) 0.7793(8) 0.61874(17) 0.0154(12) Uani 1 1 d . . . . .
C35 C 0.5674(4) 0.8956(7) 0.59607(18) 0.0214(13) Uani 1 1 d . . . . .
C36 C 0.5807(4) 1.0428(8) 0.60221(19) 0.0256(14) Uani 1 1 d . . . . .
H36 H 0.562995 1.087212 0.623440 0.031 Uiso 1 1 calc R U . . .
C37 C 0.6210(5) 1.1242(8) 0.5761(2) 0.0292(15) Uani 1 1 d . . . . .
H37 H 0.630074 1.225913 0.579580 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6480(5) 1.0600(8) 0.54529(19) 0.0301(15) Uani 1 1 d . . . . .
H38 H 0.676849 1.117359 0.528341 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6333(5) 0.9125(8) 0.5389(2) 0.0298(16) Uani 1 1 d . . . . .
H39 H 0.650070 0.868352 0.517491 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5934(5) 0.8321(9) 0.5649(2) 0.0235(15) Uani 1 1 d . . . . .
C41 C 0.5741(4) 0.6723(9) 0.5651(2) 0.0239(16) Uani 1 1 d . . . . .
C42 C 0.5383(4) 0.4898(7) 0.61388(17) 0.0221(13) Uani 1 1 d . . . . .
H42A H 0.510675 0.416088 0.598704 0.027 Uiso 1 1 calc R U . . .
H42B H 0.599559 0.466053 0.615570 0.027 Uiso 1 1 calc R U . . .
C43 C 0.3951(4) 0.3139(8) 0.6620(2) 0.0259(16) Uani 1 1 d . . . . .
C44 C 0.3838(4) 0.1567(8) 0.6764(2) 0.0301(16) Uani 1 1 d . . . . .
H44A H 0.322460 0.136440 0.679637 0.036 Uiso 1 1 calc R U . . .
H44B H 0.406243 0.085680 0.659220 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4297(5) 0.1358(8) 0.7112(2) 0.0287(15) Uani 1 1 d . . . . .
H45A H 0.421755 0.034223 0.719544 0.034 Uiso 1 1 calc R U . . .
H45B H 0.405723 0.203091 0.728902 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5260(5) 0.1677(8) 0.7062(2) 0.0275(16) Uani 1 1 d . . . . .
H46A H 0.555865 0.154971 0.728747 0.033 Uiso 1 1 calc R U . . .
H46B H 0.550211 0.097097 0.689310 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5401(4) 0.3243(7) 0.6928(2) 0.0240(14) Uani 1 1 d . . . . .
C48 C 0.3452(5) 0.4277(9) 0.6831(2) 0.0380(19) Uani 1 1 d . . . . .
H48A H 0.284911 0.422643 0.676838 0.057 Uiso 1 1 calc R U . . .
H48B H 0.367124 0.525674 0.677952 0.057 Uiso 1 1 calc R U . . .
H48C H 0.351822 0.407349 0.708113 0.057 Uiso 1 1 calc R U . . .
C49 C 0.3602(5) 0.3164(8) 0.6249(2) 0.0336(17) Uani 1 1 d . . . . .
H49A H 0.392918 0.248636 0.610320 0.050 Uiso 1 1 calc R U . . .
H49B H 0.364961 0.415628 0.615402 0.050 Uiso 1 1 calc R U . . .
H49C H 0.300396 0.286628 0.625150 0.050 Uiso 1 1 calc R U . . .
C50 C 0.5219(5) 0.4422(8) 0.7205(2) 0.0343(16) Uani 1 1 d . . . . .
H50A H 0.470080 0.416632 0.733356 0.051 Uiso 1 1 calc R U . . .
H50B H 0.514264 0.537156 0.709071 0.051 Uiso 1 1 calc R U . . .
H50C H 0.569832 0.447811 0.736839 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6334(4) 0.3353(9) 0.6816(2) 0.0323(16) Uani 1 1 d . . . . .
H51A H 0.670099 0.305555 0.701012 0.049 Uiso 1 1 calc R U . . .
H51B H 0.646421 0.436555 0.675042 0.049 Uiso 1 1 calc R U . . .
H51C H 0.643455 0.270956 0.661526 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5316(4) 0.7951(7) 0.65802(18) 0.0192(13) Uani 1 1 d . . . . .
C53 C 0.6173(4) 0.7730(8) 0.6743(2) 0.0182(13) Uani 1 1 d . . . . .
C54 C 0.6260(4) 0.7879(9) 0.71004(17) 0.0223(13) Uani 1 1 d . . . . .
H54 H 0.577749 0.815975 0.723399 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7024(5) 0.7633(8) 0.7272(2) 0.0218(16) Uani 1 1 d . . . . .
H55 H 0.706600 0.773298 0.751819 0.026 Uiso 1 1 calc R U . . .
C56 C 0.7736(5) 0.7233(9) 0.7070(2) 0.0250(15) Uani 1 1 d . . . . .
H56 H 0.826281 0.702442 0.718050 0.030 Uiso 1 1 calc R U . . .
C57 C 0.7662(4) 0.7142(9) 0.6701(2) 0.0239(13) Uani 1 1 d . . . . .
H57 H 0.814913 0.691602 0.656443 0.029 Uiso 1 1 calc R U . . .
C58 C 0.6906(5) 0.7373(7) 0.6540(2) 0.0171(15) Uani 1 1 d . . . . .
H58 H 0.686447 0.729824 0.629346 0.021 Uiso 1 1 calc R U . . .
C59 C 0.3989(4) 0.7838(10) 0.5778(2) 0.0257(14) Uani 1 1 d . . . . .
C60 C 0.3599(4) 0.9210(8) 0.5845(2) 0.0280(14) Uani 1 1 d . . . . .
H60 H 0.368951 0.968862 0.606161 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3079(5) 0.9857(9) 0.5591(2) 0.0321(16) Uani 1 1 d . . . . .
H61 H 0.281733 1.077331 0.563717 0.038 Uiso 1 1 calc R U . . .
C62 C 0.2946(5) 0.9187(9) 0.5277(2) 0.0331(15) Uani 1 1 d . . . . .
H62 H 0.259092 0.961917 0.510482 0.040 Uiso 1 1 calc R U . . .
C63 C 0.3342(5) 0.7861(10) 0.5218(2) 0.0285(16) Uani 1 1 d . . . . .
C64 C 0.3853(5) 0.7185(9) 0.5463(2) 0.0268(15) Uani 1 1 d . . . . .
H64 H 0.410812 0.626786 0.541204 0.032 Uiso 1 1 calc R U . . .
N40 N 0.4455(4) 0.7190(7) 0.60527(17) 0.0206(11) Uani 1 1 d . . . . .
N60 N 0.4890(3) 0.3393(6) 0.65985(15) 0.0203(11) Uani 1 1 d . . . . .
O59 O 0.5003(3) 0.4883(5) 0.64791(12) 0.0226(9) Uani 1 1 d . . . . .
O71 O 0.4695(3) 0.8180(5) 0.67558(13) 0.0214(10) Uani 1 1 d . . . . .
O72 O 0.5931(3) 0.5804(6) 0.54391(14) 0.0302(11) Uani 1 1 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
Br1 C15 1.882(9) . ?
C1 C2 1.516(10) . ?
C1 C9 1.525(11) . ?
C1 C10 1.521(9) . ?
C1 N1 1.473(9) . ?
C2 C3 1.472(10) . ?
C2 C26 1.517(10) . ?
C2 N1 1.467(9) . ?
C3 C4 1.405(9) . ?
C3 C8 1.412(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(10) . ?
C8 C9 1.471(11) . ?
C9 O1 1.204(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O3 1.399(8) . ?
C11 C12 1.384(10) . ?
C11 C16 1.381(11) . ?
C11 N1 1.430(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(12) . ?
C15 C16 1.414(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(10) . ?
C17 C22 1.558(12) . ?
C17 C23 1.532(9) . ?
C17 N2 1.494(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.486(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(10) . ?
C21 C24 1.534(10) . ?
C21 C25 1.544(10) . ?
C21 N2 1.472(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.487(8) . ?
C26 O2 1.233(8) . ?
C27 C28 1.416(10) . ?
C27 C32 1.351(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.356(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.351(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.418(10) . ?
C32 H32 0.9500 . ?
N2 O3 1.474(6) . ?
Br2 C63 1.900(8) . ?
C33 C34 1.488(9) . ?
C33 C41 1.524(10) . ?
C33 C42 1.494(9) . ?
C33 N40 1.491(9) . ?
C34 C35 1.526(9) . ?
C34 C52 1.515(9) . ?
C34 N40 1.461(8) . ?
C35 C36 1.382(10) . ?
C35 C40 1.389(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(11) . ?
C40 C41 1.491(12) . ?
C41 O72 1.205(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O59 1.433(8) . ?
C43 C44 1.550(10) . ?
C43 C48 1.534(10) . ?
C43 C49 1.521(12) . ?
C43 N60 1.499(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.554(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.536(10) . ?
C47 C50 1.541(11) . ?
C47 C51 1.533(10) . ?
C47 N60 1.501(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.498(9) . ?
C52 O71 1.203(8) . ?
C53 C54 1.384(10) . ?
C53 C58 1.427(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.408(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.422(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.354(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.419(11) . ?
C59 C64 1.361(11) . ?
C59 N40 1.414(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.401(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.363(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(12) . ?
C63 C64 1.381(12) . ?
C64 H64 0.9500 . ?
N60 O59 1.447(7) . ?

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
C2 C1 C9 106.3(6) . . ?
C2 C1 C10 127.5(6) . . ?
C10 C1 C9 116.9(6) . . ?
N1 C1 C2 58.8(4) . . ?
N1 C1 C9 117.5(6) . . ?
N1 C1 C10 117.5(6) . . ?
C1 C2 C26 121.6(6) . . ?
C3 C2 C1 106.2(6) . . ?
C3 C2 C26 120.2(6) . . ?
N1 C2 C1 59.1(4) . . ?
N1 C2 C3 117.6(6) . . ?
N1 C2 C26 116.8(6) . . ?
C4 C3 C2 128.9(6) . . ?
C4 C3 C8 120.0(6) . . ?
C8 C3 C2 111.0(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C9 109.5(6) . . ?
C7 C8 C3 120.5(7) . . ?
C7 C8 C9 130.0(7) . . ?
C8 C9 C1 106.9(6) . . ?
O1 C9 C1 124.8(7) . . ?
O1 C9 C8 128.3(7) . . ?
C1 C10 H10A 110.2 . . ?
C1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O3 C10 C1 107.5(5) . . ?
O3 C10 H10A 110.2 . . ?
O3 C10 H10B 110.2 . . ?
C12 C11 N1 118.6(7) . . ?
C16 C11 C12 121.2(7) . . ?
C16 C11 N1 119.9(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 Br1 119.3(6) . . ?
C14 C15 C16 122.2(8) . . ?
C16 C15 Br1 118.5(7) . . ?
C11 C16 C15 117.3(8) . . ?
C11 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C22 108.3(6) . . ?
C18 C17 C23 111.9(6) . . ?
C23 C17 C22 107.8(6) . . ?
N2 C17 C18 106.3(5) . . ?
N2 C17 C22 106.2(6) . . ?
N2 C17 C23 116.1(5) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.2(6) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 C18 108.6(6) . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.3(6) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 C24 110.2(7) . . ?
C20 C21 C25 108.7(6) . . ?
C24 C21 C25 107.3(6) . . ?
N2 C21 C20 106.8(6) . . ?
N2 C21 C24 117.0(6) . . ?
N2 C21 C25 106.6(6) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C2 117.2(5) . . ?
O2 C26 C2 118.9(6) . . ?
O2 C26 C27 123.8(6) . . ?
C28 C27 C26 116.2(6) . . ?
C32 C27 C26 123.5(7) . . ?
C32 C27 C28 120.3(6) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 C27 117.0(7) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(7) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.5(7) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C31 120.8(8) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C2 N1 C1 62.1(4) . . ?
C11 N1 C1 123.3(6) . . ?
C11 N1 C2 120.4(6) . . ?
C21 N2 C17 117.0(6) . . ?
C21 N2 O3 106.1(5) . . ?
O3 N2 C17 106.0(4) . . ?
C10 O3 N2 109.5(4) . . ?
C34 C33 C41 105.9(6) . . ?
C34 C33 C42 126.4(6) . . ?
C34 C33 N40 58.7(4) . . ?
C42 C33 C41 116.6(6) . . ?
N40 C33 C41 117.5(6) . . ?
N40 C33 C42 119.2(6) . . ?
C33 C34 C35 107.5(5) . . ?
C33 C34 C52 126.0(6) . . ?
C52 C34 C35 117.9(6) . . ?
N40 C34 C33 60.7(4) . . ?
N40 C34 C35 115.9(6) . . ?
N40 C34 C52 116.5(5) . . ?
C36 C35 C34 130.4(6) . . ?
C36 C35 C40 120.6(7) . . ?
C40 C35 C34 109.0(6) . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.7(7) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.5(7) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.5(7) . . ?
C40 C39 H39 121.2 . . ?
C35 C40 C41 110.2(6) . . ?
C39 C40 C35 121.9(7) . . ?
C39 C40 C41 127.9(7) . . ?
C40 C41 C33 107.3(6) . . ?
O72 C41 C33 123.7(7) . . ?
O72 C41 C40 129.0(7) . . ?
C33 C42 H42A 110.1 . . ?
C33 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
O59 C42 C33 107.9(5) . . ?
O59 C42 H42A 110.1 . . ?
O59 C42 H42B 110.1 . . ?
C48 C43 C44 112.4(7) . . ?
C49 C43 C44 107.8(6) . . ?
C49 C43 C48 107.4(6) . . ?
N60 C43 C44 106.0(5) . . ?
N60 C43 C48 115.3(6) . . ?
N60 C43 C49 107.6(6) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 111.9(6) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C44 C45 C46 109.3(6) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 110.9(6) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 C50 113.2(7) . . ?
C51 C47 C46 107.1(6) . . ?
C51 C47 C50 108.9(6) . . ?
N60 C47 C46 106.8(6) . . ?
N60 C47 C50 114.6(6) . . ?
N60 C47 C51 105.8(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C34 117.5(6) . . ?
O71 C52 C34 121.0(6) . . ?
O71 C52 C53 121.4(6) . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 C58 118.7(6) . . ?
C58 C53 C52 122.2(7) . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.5(6) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 120.9 . . ?
C54 C55 C56 118.1(7) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(7) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 H57 119.5 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(7) . . ?
C57 C58 H58 120.0 . . ?
C64 C59 C60 118.6(7) . . ?
C64 C59 N40 123.9(8) . . ?
N40 C59 C60 117.4(7) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(7) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(8) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 118.0(7) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 Br2 118.4(6) . . ?
C64 C63 Br2 118.7(7) . . ?
C64 C63 C62 122.9(8) . . ?
C59 C64 C63 119.8(8) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C34 N40 C33 60.5(4) . . ?
C59 N40 C33 121.8(6) . . ?
C59 N40 C34 123.3(6) . . ?
C43 N60 C47 117.9(5) . . ?
O59 N60 C43 106.5(5) . . ?
O59 N60 C47 106.6(5) . . ?
C42 O59 N60 110.3(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
Br1 C15 C16 C11 -177.7(6) . . . . ?
C1 C2 C3 C4 -179.5(7) . . . . ?
C1 C2 C3 C8 -2.8(7) . . . . ?
C1 C2 C26 C27 -74.8(8) . . . . ?
C1 C2 C26 O2 108.2(7) . . . . ?
C1 C2 N1 C11 114.2(7) . . . . ?
C1 C10 O3 N2 -166.8(5) . . . . ?
C2 C1 C9 C8 2.3(7) . . . . ?
C2 C1 C9 O1 -175.6(7) . . . . ?
C2 C1 C10 O3 -31.6(9) . . . . ?
C2 C1 N1 C11 -109.7(8) . . . . ?
C2 C3 C4 C5 178.4(6) . . . . ?
C2 C3 C8 C7 -177.8(6) . . . . ?
C2 C3 C8 C9 4.4(8) . . . . ?
C2 C26 C27 C28 -173.8(6) . . . . ?
C2 C26 C27 C32 8.0(10) . . . . ?
C3 C2 C26 C27 62.8(9) . . . . ?
C3 C2 C26 O2 -114.2(7) . . . . ?
C3 C2 N1 C1 -93.1(7) . . . . ?
C3 C2 N1 C11 21.1(10) . . . . ?
C3 C4 C5 C6 -1.6(10) . . . . ?
C3 C8 C9 C1 -4.1(7) . . . . ?
C3 C8 C9 O1 173.7(8) . . . . ?
C4 C3 C8 C7 -0.7(10) . . . . ?
C4 C3 C8 C9 -178.5(6) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C5 C6 C7 C8 1.2(11) . . . . ?
C6 C7 C8 C3 -0.8(11) . . . . ?
C6 C7 C8 C9 176.5(7) . . . . ?
C7 C8 C9 C1 178.3(7) . . . . ?
C7 C8 C9 O1 -3.8(13) . . . . ?
C8 C3 C4 C5 1.9(10) . . . . ?
C9 C1 C2 C3 0.2(7) . . . . ?
C9 C1 C2 C26 142.8(6) . . . . ?
C9 C1 C2 N1 -112.7(6) . . . . ?
C9 C1 C10 O3 -173.2(5) . . . . ?
C9 C1 N1 C2 93.1(7) . . . . ?
C9 C1 N1 C11 -16.7(10) . . . . ?
C10 C1 C2 C3 -144.6(6) . . . . ?
C10 C1 C2 C26 -1.9(10) . . . . ?
C10 C1 C2 N1 102.5(8) . . . . ?
C10 C1 C9 C8 151.4(6) . . . . ?
C10 C1 C9 O1 -26.5(10) . . . . ?
C10 C1 N1 C2 -119.1(7) . . . . ?
C10 C1 N1 C11 131.2(7) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C12 C11 C16 C15 -3.2(11) . . . . ?
C12 C11 N1 C1 139.6(7) . . . . ?
C12 C11 N1 C2 64.9(9) . . . . ?
C12 C13 C14 C15 1.1(12) . . . . ?
C13 C14 C15 Br1 178.8(6) . . . . ?
C13 C14 C15 C16 -3.6(12) . . . . ?
C14 C15 C16 C11 4.6(12) . . . . ?
C16 C11 C12 C13 0.9(11) . . . . ?
C16 C11 N1 C1 -46.4(10) . . . . ?
C16 C11 N1 C2 -121.1(8) . . . . ?
C17 C18 C19 C20 55.9(8) . . . . ?
C17 N2 O3 C10 113.8(6) . . . . ?
C18 C17 N2 C21 58.0(8) . . . . ?
C18 C17 N2 O3 175.9(6) . . . . ?
C18 C19 C20 C21 -55.4(9) . . . . ?
C19 C20 C21 C24 -73.1(9) . . . . ?
C19 C20 C21 C25 169.5(6) . . . . ?
C19 C20 C21 N2 54.9(9) . . . . ?
C20 C21 N2 C17 -57.1(8) . . . . ?
C20 C21 N2 O3 -175.0(5) . . . . ?
C21 N2 O3 C10 -121.2(5) . . . . ?
C22 C17 C18 C19 -168.8(6) . . . . ?
C22 C17 N2 C21 173.1(5) . . . . ?
C22 C17 N2 O3 -68.9(6) . . . . ?
C23 C17 C18 C19 72.6(8) . . . . ?
C23 C17 N2 C21 -67.2(8) . . . . ?
C23 C17 N2 O3 50.8(8) . . . . ?
C24 C21 N2 C17 66.8(8) . . . . ?
C24 C21 N2 O3 -51.1(7) . . . . ?
C25 C21 N2 C17 -173.2(5) . . . . ?
C25 C21 N2 O3 68.9(6) . . . . ?
C26 C2 C3 C4 37.2(10) . . . . ?
C26 C2 C3 C8 -146.1(6) . . . . ?
C26 C2 N1 C1 112.5(7) . . . . ?
C26 C2 N1 C11 -133.3(7) . . . . ?
C26 C27 C28 C29 -174.3(6) . . . . ?
C26 C27 C32 C31 175.1(7) . . . . ?
C27 C28 C29 C30 -4.6(11) . . . . ?
C28 C27 C32 C31 -3.0(11) . . . . ?
C28 C29 C30 C31 4.1(13) . . . . ?
C29 C30 C31 C32 -2.8(12) . . . . ?
C30 C31 C32 C27 2.4(11) . . . . ?
C32 C27 C28 C29 4.0(10) . . . . ?
N1 C1 C2 C3 112.9(6) . . . . ?
N1 C1 C2 C26 -104.4(7) . . . . ?
N1 C1 C9 C8 -60.5(8) . . . . ?
N1 C1 C9 O1 121.5(8) . . . . ?
N1 C1 C10 O3 38.8(7) . . . . ?
N1 C2 C3 C4 -116.3(8) . . . . ?
N1 C2 C3 C8 60.4(8) . . . . ?
N1 C2 C26 C27 -143.5(6) . . . . ?
N1 C2 C26 O2 39.5(9) . . . . ?
N1 C11 C12 C13 174.9(7) . . . . ?
N1 C11 C16 C15 -177.1(7) . . . . ?
N2 C17 C18 C19 -55.1(8) . . . . ?
O2 C26 C27 C28 3.1(10) . . . . ?
O2 C26 C27 C32 -175.1(7) . . . . ?
Br2 C63 C64 C59 178.4(6) . . . . ?
C33 C34 C35 C36 179.0(7) . . . . ?
C33 C34 C35 C40 -0.2(7) . . . . ?
C33 C34 C52 C53 74.5(8) . . . . ?
C33 C34 C52 O71 -102.3(8) . . . . ?
C33 C34 N40 C59 -110.7(7) . . . . ?
C33 C42 O59 N60 164.7(5) . . . . ?
C34 C33 C41 C40 -3.9(7) . . . . ?
C34 C33 C41 O72 173.9(7) . . . . ?
C34 C33 C42 O59 32.5(8) . . . . ?
C34 C33 N40 C59 113.0(8) . . . . ?
C34 C35 C36 C37 -179.2(6) . . . . ?
C34 C35 C40 C39 179.3(7) . . . . ?
C34 C35 C40 C41 -2.3(8) . . . . ?
C34 C52 C53 C54 179.4(7) . . . . ?
C34 C52 C53 C58 -0.4(10) . . . . ?
C35 C34 C52 C53 -69.1(8) . . . . ?
C35 C34 C52 O71 114.1(7) . . . . ?
C35 C34 N40 C33 96.3(6) . . . . ?
C35 C34 N40 C59 -14.3(9) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C35 C40 C41 C33 3.9(8) . . . . ?
C35 C40 C41 O72 -173.7(8) . . . . ?
C36 C35 C40 C39 0.1(11) . . . . ?
C36 C35 C40 C41 178.4(6) . . . . ?
C36 C37 C38 C39 2.0(11) . . . . ?
C37 C38 C39 C40 -2.0(11) . . . . ?
C38 C39 C40 C35 1.0(11) . . . . ?
C38 C39 C40 C41 -177.0(7) . . . . ?
C39 C40 C41 C33 -177.9(7) . . . . ?
C39 C40 C41 O72 4.5(13) . . . . ?
C40 C35 C36 C37 -0.1(10) . . . . ?
C41 C33 C34 C35 2.5(7) . . . . ?
C41 C33 C34 C52 -144.1(6) . . . . ?
C41 C33 C34 N40 112.9(6) . . . . ?
C41 C33 C42 O59 171.0(5) . . . . ?
C41 C33 N40 C34 -92.5(7) . . . . ?
C41 C33 N40 C59 20.5(9) . . . . ?
C42 C33 C34 C35 144.4(6) . . . . ?
C42 C33 C34 C52 -2.2(10) . . . . ?
C42 C33 C34 N40 -105.2(7) . . . . ?
C42 C33 C41 C40 -150.1(6) . . . . ?
C42 C33 C41 O72 27.7(10) . . . . ?
C42 C33 N40 C34 117.1(7) . . . . ?
C42 C33 N40 C59 -129.9(7) . . . . ?
C43 C44 C45 C46 -58.9(8) . . . . ?
C43 N60 O59 C42 -113.8(6) . . . . ?
C44 C43 N60 C47 -57.8(8) . . . . ?
C44 C43 N60 O59 -177.4(6) . . . . ?
C44 C45 C46 C47 58.7(9) . . . . ?
C45 C46 C47 C50 71.3(8) . . . . ?
C45 C46 C47 C51 -168.6(6) . . . . ?
C45 C46 C47 N60 -55.7(8) . . . . ?
C46 C47 N60 C43 58.6(8) . . . . ?
C46 C47 N60 O59 178.2(6) . . . . ?
C47 N60 O59 C42 119.5(5) . . . . ?
C48 C43 C44 C45 -71.2(8) . . . . ?
C48 C43 N60 C47 67.3(8) . . . . ?
C48 C43 N60 O59 -52.3(8) . . . . ?
C49 C43 C44 C45 170.7(6) . . . . ?
C49 C43 N60 C47 -172.9(6) . . . . ?
C49 C43 N60 O59 67.4(6) . . . . ?
C50 C47 N60 C43 -67.6(8) . . . . ?
C50 C47 N60 O59 52.0(7) . . . . ?
C51 C47 N60 C43 172.4(6) . . . . ?
C51 C47 N60 O59 -68.0(6) . . . . ?
C52 C34 C35 C36 -31.3(10) . . . . ?
C52 C34 C35 C40 149.6(6) . . . . ?
C52 C34 N40 C33 -118.3(7) . . . . ?
C52 C34 N40 C59 131.0(7) . . . . ?
C52 C53 C54 C55 177.3(7) . . . . ?
C52 C53 C58 C57 -178.1(7) . . . . ?
C53 C54 C55 C56 0.7(12) . . . . ?
C54 C53 C58 C57 2.1(11) . . . . ?
C54 C55 C56 C57 2.2(12) . . . . ?
C55 C56 C57 C58 -2.9(13) . . . . ?
C56 C57 C58 C53 0.7(12) . . . . ?
C58 C53 C54 C55 -2.8(12) . . . . ?
C59 C60 C61 C62 -0.3(11) . . . . ?
C60 C59 C64 C63 -0.1(11) . . . . ?
C60 C59 N40 C33 -141.3(7) . . . . ?
C60 C59 N40 C34 -67.9(9) . . . . ?
C60 C61 C62 C63 -0.4(11) . . . . ?
C61 C62 C63 Br2 -178.1(6) . . . . ?
C61 C62 C63 C64 0.9(12) . . . . ?
C62 C63 C64 C59 -0.7(12) . . . . ?
C64 C59 C60 C61 0.6(11) . . . . ?
C64 C59 N40 C33 42.8(10) . . . . ?
C64 C59 N40 C34 116.2(8) . . . . ?
N40 C33 C34 C35 -110.4(6) . . . . ?
N40 C33 C34 C52 103.0(7) . . . . ?
N40 C33 C41 C40 58.7(7) . . . . ?
N40 C33 C41 O72 -123.5(8) . . . . ?
N40 C33 C42 O59 -38.4(7) . . . . ?
N40 C34 C35 C36 113.6(8) . . . . ?
N40 C34 C35 C40 -65.6(8) . . . . ?
N40 C34 C52 C53 146.2(6) . . . . ?
N40 C34 C52 O71 -30.5(10) . . . . ?
N40 C59 C60 C61 -175.5(6) . . . . ?
N40 C59 C64 C63 175.7(7) . . . . ?
N60 C43 C44 C45 55.6(8) . . . . ?
O71 C52 C53 C54 -3.9(10) . . . . ?
O71 C52 C53 C58 176.3(6) . . . . ?

_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 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.511
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

####################################################################### 
# 
# 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_220727lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2291207'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H34 N2 O3'
_chemical_formula_sum            'C32 H34 N2 O3'
_chemical_formula_weight         494.61
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4809(2)
_cell_length_b                   11.70672(17)
_cell_length_c                   17.9878(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.0432(18)
_cell_angle_gamma                90
_cell_volume                     2666.85(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.3690
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -36.00   0.50    0.14    --  -76.01 111.00-180.00  112
  2  ω    -90.00 -62.00   0.50    0.14    --  -76.01 111.00-150.00   56
  3  ω    -69.00 -29.00   0.50    0.14    --  -76.01 111.00 -60.00   80
  4  ω   -105.00 -41.00   0.50    0.14    --  -76.01 -15.00-150.00  128
  5  ω   -109.00 -76.00   0.50    0.14    --  -76.01 -15.00-180.00   66
  6  ω     23.00  65.00   0.50    0.14    --   56.31-125.00  60.00   84
  7  ω     37.00  89.00   0.50    0.14    --   84.37-111.00  90.00  104
  8  ω     34.00  59.00   0.50    0.14    --   69.43 -95.00 150.00   50
  9  ω     42.00  92.00   0.50    0.14    --   84.37 -95.00 150.00  100
 10  ω     17.00  49.00   0.50    0.14    --   56.31 -95.00 -30.00   64
 11  ω     14.00  39.00   0.50    0.14    --   56.31 -95.00  60.00   50
 12  ω     42.00  78.00   0.50    0.14    --   84.37 -95.00 -60.00   72
 13  ω     42.00  69.00   0.50    0.14    --   84.37 -95.00 -90.00   54
 14  ω     35.00  68.00   0.50    0.14    --   76.52 -95.00-180.00   66
 15  ω     53.00 107.00   0.50    0.14    --   56.31  15.00 -60.00  108
 16  ω     40.00 120.00   0.50    0.14    --   76.52  15.00-150.00  160
 17  ω     52.00 109.00   0.50    0.14    --   84.37  15.00  30.00  114
 18  ω     50.00 113.00   0.50    0.14    --   84.37  15.00  90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038387000
_diffrn_orient_matrix_UB_12      -0.0467841000
_diffrn_orient_matrix_UB_13      0.0809748000
_diffrn_orient_matrix_UB_21      0.1036896000
_diffrn_orient_matrix_UB_22      0.0656287000
_diffrn_orient_matrix_UB_23      0.0404317000
_diffrn_orient_matrix_UB_31      -0.0635658000
_diffrn_orient_matrix_UB_32      0.1039999000
_diffrn_orient_matrix_UB_33      0.0109535000
_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                4111
_reflns_number_total             4741
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00105(11)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.043
_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)+(0.0395P)²+0.8659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_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
C1 C 0.45709(9) 0.43341(11) 0.13250(7) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.38221(10) 0.51608(11) 0.07159(7) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.28420(10) 0.52738(12) 0.08865(7) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.19812(11) 0.59756(13) 0.05092(8) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.199030 0.647607 0.009579 0.034 Uiso 1 1 calc R U . . .
C5 C 0.11172(11) 0.59251(13) 0.07509(9) 0.0320(3) Uani 1 1 d . . . . .
H5 H 0.051813 0.639072 0.050102 0.038 Uiso 1 1 calc R U . . .
C6 C 0.11213(11) 0.51896(13) 0.13634(8) 0.0300(3) Uani 1 1 d . . . . .
H6 H 0.052079 0.516231 0.152518 0.036 Uiso 1 1 calc R U . . .
C7 C 0.19813(10) 0.44992(12) 0.17400(8) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.197277 0.400241 0.215535 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28584(10) 0.45450(11) 0.14999(7) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.38688(9) 0.38373(11) 0.17999(7) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.36566(9) 0.26207(11) 0.14808(7) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.30463(10) 0.17813(12) 0.16515(8) 0.0234(3) Uani 1 1 d . . . . .
H11 H 0.269511 0.192332 0.201876 0.028 Uiso 1 1 calc R U . . .
C12 C 0.29529(11) 0.07256(12) 0.12786(8) 0.0264(3) Uani 1 1 d . . . . .
H12 H 0.253179 0.014140 0.138594 0.032 Uiso 1 1 calc R U . . .
C13 C 0.34805(11) 0.05306(12) 0.07470(8) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.341504 -0.019351 0.049623 0.032 Uiso 1 1 calc R U . . .
C14 C 0.41015(10) 0.13678(12) 0.05728(7) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.445866 0.122367 0.020967 0.029 Uiso 1 1 calc R U . . .
C15 C 0.41829(10) 0.24210(11) 0.09464(7) 0.0206(3) Uani 1 1 d . . . . .
C17 C 0.55868(9) 0.49701(11) 0.17821(7) 0.0192(3) Uani 1 1 d . . . . .
H17A H 0.612295 0.443241 0.211462 0.023 Uiso 1 1 calc R U . . .
H17B H 0.587841 0.535530 0.141216 0.023 Uiso 1 1 calc R U . . .
C20 C 0.55936(10) 0.77729(11) 0.22255(8) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.63962(11) 0.87281(12) 0.25745(8) 0.0270(3) Uani 1 1 d . . . . .
H21A H 0.696564 0.867474 0.234527 0.032 Uiso 1 1 calc R U . . .
H21B H 0.604131 0.947461 0.241663 0.032 Uiso 1 1 calc R U . . .
C22 C 0.68866(11) 0.86894(12) 0.34706(8) 0.0274(3) Uani 1 1 d . . . . .
H22A H 0.742103 0.930167 0.365862 0.033 Uiso 1 1 calc R U . . .
H22B H 0.633590 0.880901 0.371191 0.033 Uiso 1 1 calc R U . . .
C23 C 0.74014(10) 0.75307(12) 0.37086(8) 0.0247(3) Uani 1 1 d . . . . .
H23A H 0.771488 0.749568 0.429280 0.030 Uiso 1 1 calc R U . . .
H23B H 0.798180 0.744731 0.349299 0.030 Uiso 1 1 calc R U . . .
C24 C 0.66319(10) 0.65314(11) 0.34173(7) 0.0215(3) Uani 1 1 d . . . . .
C25 C 0.45595(11) 0.79858(13) 0.23844(8) 0.0282(3) Uani 1 1 d . . . . .
H25A H 0.409854 0.731773 0.221662 0.042 Uiso 1 1 calc R U . . .
H25B H 0.420424 0.865837 0.208658 0.042 Uiso 1 1 calc R U . . .
H25C H 0.471620 0.811713 0.295124 0.042 Uiso 1 1 calc R U . . .
C26 C 0.58700(11) 0.64525(13) 0.38882(8) 0.0262(3) Uani 1 1 d . . . . .
H26A H 0.560394 0.721623 0.394094 0.039 Uiso 1 1 calc R U . . .
H26B H 0.624532 0.613854 0.441500 0.039 Uiso 1 1 calc R U . . .
H26C H 0.527649 0.595250 0.360794 0.039 Uiso 1 1 calc R U . . .
C27 C 0.53472(11) 0.77803(12) 0.13297(8) 0.0270(3) Uani 1 1 d . . . . .
H27A H 0.598076 0.756389 0.121316 0.041 Uiso 1 1 calc R U . . .
H27B H 0.512303 0.854782 0.112243 0.041 Uiso 1 1 calc R U . . .
H27C H 0.477990 0.723401 0.107967 0.041 Uiso 1 1 calc R U . . .
C28 C 0.72851(11) 0.54324(12) 0.35503(8) 0.0249(3) Uani 1 1 d . . . . .
H28A H 0.681068 0.477186 0.340818 0.037 Uiso 1 1 calc R U . . .
H28B H 0.773211 0.537823 0.410845 0.037 Uiso 1 1 calc R U . . .
H28C H 0.773082 0.544368 0.321946 0.037 Uiso 1 1 calc R U . . .
C29 C 0.43262(9) 0.38582(11) 0.27188(7) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.52658(10) 0.31475(11) 0.31718(7) 0.0209(3) Uani 1 1 d . . . . .
C33 C 0.58536(10) 0.24897(11) 0.28243(8) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.565834 0.246611 0.226443 0.026 Uiso 1 1 calc R U . . .
C34 C 0.67216(10) 0.18700(12) 0.32918(8) 0.0251(3) Uani 1 1 d . . . . .
H34 H 0.712145 0.143058 0.305115 0.030 Uiso 1 1 calc R U . . .
C35 C 0.70059(11) 0.18910(12) 0.41087(8) 0.0276(3) Uani 1 1 d . . . . .
H35 H 0.759393 0.145760 0.442698 0.033 Uiso 1 1 calc R U . . .
C36 C 0.64325(11) 0.25443(12) 0.44611(8) 0.0278(3) Uani 1 1 d . . . . .
H36 H 0.663036 0.256233 0.502124 0.033 Uiso 1 1 calc R U . . .
C37 C 0.55716(10) 0.31705(12) 0.39977(8) 0.0244(3) Uani 1 1 d . . . . .
H37 H 0.518439 0.362062 0.424295 0.029 Uiso 1 1 calc R U . . .
N16 N 0.48231(8) 0.33456(9) 0.09188(6) 0.0209(2) Uani 1 1 d . . . . .
H16 H 0.483717 0.350316 0.044481 0.025 Uiso 1 1 d R U . . .
N19 N 0.61262(8) 0.66650(9) 0.25376(6) 0.0194(2) Uani 1 1 d . . . . .
O18 O 0.53099(6) 0.57889(8) 0.22638(5) 0.0201(2) Uani 1 1 d . . . . .
O30 O 0.38758(7) 0.44162(8) 0.30748(5) 0.0270(2) Uani 1 1 d . . . . .
O31 O 0.40388(7) 0.56044(8) 0.01787(5) 0.0262(2) Uani 1 1 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
C1 C2 1.5485(17) . ?
C1 C9 1.5867(16) . ?
C1 C17 1.5277(17) . ?
C1 N16 1.4694(16) . ?
C2 C3 1.4613(17) . ?
C2 O31 1.2175(15) . ?
C3 C4 1.3937(19) . ?
C3 C8 1.3888(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3771(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3849(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3920(17) . ?
C8 C9 1.5261(17) . ?
C9 C10 1.5254(18) . ?
C9 C29 1.5539(16) . ?
C10 C11 1.3821(18) . ?
C10 C15 1.3963(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3912(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3927(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3904(19) . ?
C15 N16 1.3958(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O18 1.4250(14) . ?
C20 C21 1.5329(19) . ?
C20 C25 1.5363(17) . ?
C20 C27 1.5296(18) . ?
C20 N19 1.4955(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5188(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5170(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5319(18) . ?
C24 C26 1.5419(17) . ?
C24 C28 1.5309(18) . ?
C24 N19 1.5012(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.5010(18) . ?
C29 O30 1.2132(15) . ?
C32 C33 1.3969(18) . ?
C32 C37 1.3994(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3886(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.3858(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3842(19) . ?
C37 H37 0.9500 . ?
N16 H16 0.8789 . ?
N19 O18 1.4608(13) . ?

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
C2 C1 C9 104.21(9) . . ?
C17 C1 C2 108.84(10) . . ?
C17 C1 C9 118.62(10) . . ?
N16 C1 C2 110.25(10) . . ?
N16 C1 C9 105.15(10) . . ?
N16 C1 C17 109.51(10) . . ?
C3 C2 C1 108.97(10) . . ?
O31 C2 C1 123.55(11) . . ?
O31 C2 C3 127.46(12) . . ?
C4 C3 C2 127.80(12) . . ?
C8 C3 C2 109.99(11) . . ?
C8 C3 C4 122.21(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.30(13) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.03(13) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.46(12) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.92(12) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 119.09(12) . . ?
C3 C8 C9 112.56(11) . . ?
C7 C8 C9 128.28(12) . . ?
C8 C9 C1 103.62(10) . . ?
C8 C9 C29 110.38(10) . . ?
C10 C9 C1 102.08(9) . . ?
C10 C9 C8 110.14(10) . . ?
C10 C9 C29 111.70(10) . . ?
C29 C9 C1 118.32(10) . . ?
C11 C10 C9 129.01(12) . . ?
C11 C10 C15 121.03(12) . . ?
C15 C10 C9 109.96(11) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.14(12) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.59(13) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.81(13) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 117.98(12) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C10 120.45(12) . . ?
C14 C15 N16 128.15(12) . . ?
N16 C15 C10 111.15(11) . . ?
C1 C17 H17A 110.5 . . ?
C1 C17 H17B 110.5 . . ?
H17A C17 H17B 108.6 . . ?
O18 C17 C1 106.36(9) . . ?
O18 C17 H17A 110.5 . . ?
O18 C17 H17B 110.5 . . ?
C21 C20 C25 111.32(11) . . ?
C27 C20 C21 107.17(11) . . ?
C27 C20 C25 108.16(11) . . ?
N19 C20 C21 107.35(10) . . ?
N19 C20 C25 114.86(11) . . ?
N19 C20 C27 107.66(10) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.72(11) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108.47(11) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.30(11) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 C26 111.00(11) . . ?
C28 C24 C23 107.61(10) . . ?
C28 C24 C26 108.64(11) . . ?
N19 C24 C23 106.90(10) . . ?
N19 C24 C26 115.97(10) . . ?
N19 C24 C28 106.34(10) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C9 121.47(11) . . ?
O30 C29 C9 118.82(11) . . ?
O30 C29 C32 119.59(11) . . ?
C33 C32 C29 124.42(11) . . ?
C33 C32 C37 118.67(12) . . ?
C37 C32 C29 116.90(11) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.43(12) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.15(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.00(13) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.05(12) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.68(13) . . ?
C36 C37 H37 119.7 . . ?
C1 N16 H16 113.7 . . ?
C15 N16 C1 109.99(10) . . ?
C15 N16 H16 114.6 . . ?
C20 N19 C24 118.18(10) . . ?
O18 N19 C20 105.85(9) . . ?
O18 N19 C24 107.44(9) . . ?
C17 O18 N19 110.68(8) . . ?

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
C1 C2 C3 C4 176.48(13) . . . . ?
C1 C2 C3 C8 -4.36(15) . . . . ?
C1 C9 C10 C11 -177.06(12) . . . . ?
C1 C9 C10 C15 2.57(13) . . . . ?
C1 C9 C29 C32 -66.41(15) . . . . ?
C1 C9 C29 O30 117.55(13) . . . . ?
C1 C17 O18 N19 -162.66(9) . . . . ?
C2 C1 C9 C8 -7.71(12) . . . . ?
C2 C1 C9 C10 106.75(10) . . . . ?
C2 C1 C9 C29 -130.23(11) . . . . ?
C2 C1 C17 O18 69.08(12) . . . . ?
C2 C1 N16 C15 -98.51(12) . . . . ?
C2 C3 C4 C5 178.15(14) . . . . ?
C2 C3 C8 C7 -178.26(12) . . . . ?
C2 C3 C8 C9 -1.03(15) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C3 C8 C9 C1 5.71(14) . . . . ?
C3 C8 C9 C10 -102.84(12) . . . . ?
C3 C8 C9 C29 133.35(11) . . . . ?
C4 C3 C8 C7 1.0(2) . . . . ?
C4 C3 C8 C9 178.18(12) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
C6 C7 C8 C9 -177.25(13) . . . . ?
C7 C8 C9 C1 -177.37(13) . . . . ?
C7 C8 C9 C10 74.07(16) . . . . ?
C7 C8 C9 C29 -49.73(17) . . . . ?
C8 C3 C4 C5 -0.9(2) . . . . ?
C8 C9 C10 C11 -67.49(16) . . . . ?
C8 C9 C10 C15 112.13(11) . . . . ?
C8 C9 C29 C32 174.54(11) . . . . ?
C8 C9 C29 O30 -1.50(16) . . . . ?
C9 C1 C2 C3 7.58(13) . . . . ?
C9 C1 C2 O31 -170.80(12) . . . . ?
C9 C1 C17 O18 -49.72(14) . . . . ?
C9 C1 N16 C15 13.27(13) . . . . ?
C9 C10 C11 C12 179.15(12) . . . . ?
C9 C10 C15 C14 -179.58(11) . . . . ?
C9 C10 C15 N16 5.67(14) . . . . ?
C9 C29 C32 C33 5.17(19) . . . . ?
C9 C29 C32 C37 -175.88(11) . . . . ?
C10 C9 C29 C32 51.64(15) . . . . ?
C10 C9 C29 O30 -124.39(12) . . . . ?
C10 C11 C12 C13 0.52(19) . . . . ?
C10 C15 N16 C1 -12.29(14) . . . . ?
C11 C10 C15 C14 0.07(19) . . . . ?
C11 C10 C15 N16 -174.67(11) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.12(19) . . . . ?
C13 C14 C15 C10 0.21(18) . . . . ?
C13 C14 C15 N16 173.97(12) . . . . ?
C14 C15 N16 C1 173.48(12) . . . . ?
C15 C10 C11 C12 -0.44(19) . . . . ?
C17 C1 C2 C3 -119.90(11) . . . . ?
C17 C1 C2 O31 61.71(16) . . . . ?
C17 C1 C9 C8 113.47(12) . . . . ?
C17 C1 C9 C10 -132.07(11) . . . . ?
C17 C1 C9 C29 -9.05(16) . . . . ?
C17 C1 N16 C15 141.76(10) . . . . ?
C20 C21 C22 C23 56.94(15) . . . . ?
C20 N19 O18 C17 120.05(10) . . . . ?
C21 C20 N19 C24 53.68(13) . . . . ?
C21 C20 N19 O18 174.04(9) . . . . ?
C21 C22 C23 C24 -57.89(14) . . . . ?
C22 C23 C24 C26 -72.38(14) . . . . ?
C22 C23 C24 C28 168.88(11) . . . . ?
C22 C23 C24 N19 54.99(14) . . . . ?
C23 C24 N19 C20 -54.53(13) . . . . ?
C23 C24 N19 O18 -174.07(9) . . . . ?
C24 N19 O18 C17 -112.81(10) . . . . ?
C25 C20 C21 C22 73.22(14) . . . . ?
C25 C20 N19 C24 -70.69(14) . . . . ?
C25 C20 N19 O18 49.67(13) . . . . ?
C26 C24 N19 C20 69.84(14) . . . . ?
C26 C24 N19 O18 -49.69(13) . . . . ?
C27 C20 C21 C22 -168.69(11) . . . . ?
C27 C20 N19 C24 168.77(10) . . . . ?
C27 C20 N19 O18 -70.87(11) . . . . ?
C28 C24 N19 C20 -169.27(10) . . . . ?
C28 C24 N19 O18 71.19(11) . . . . ?
C29 C9 C10 C11 55.54(16) . . . . ?
C29 C9 C10 C15 -124.83(11) . . . . ?
C29 C32 C33 C34 179.12(12) . . . . ?
C29 C32 C37 C36 -179.71(12) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
C33 C32 C37 C36 -0.69(19) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C35 C36 C37 C32 0.4(2) . . . . ?
C37 C32 C33 C34 0.18(19) . . . . ?
N16 C1 C2 C3 119.96(11) . . . . ?
N16 C1 C2 O31 -58.42(16) . . . . ?
N16 C1 C9 C8 -123.72(10) . . . . ?
N16 C1 C9 C10 -9.26(11) . . . . ?
N16 C1 C9 C29 113.76(12) . . . . ?
N16 C1 C17 O18 -170.32(9) . . . . ?
N19 C20 C21 C22 -53.27(14) . . . . ?
O30 C29 C32 C33 -178.82(12) . . . . ?
O30 C29 C32 C37 0.13(18) . . . . ?
O31 C2 C3 C4 -5.2(2) . . . . ?
O31 C2 C3 C8 173.94(13) . . . . ?

_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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_230124lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2291205'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, 2(C36 H42 N2 O3)'
_chemical_formula_sum            'C73 H85 Cl3 N4 O6'
_chemical_formula_weight         1220.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
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                   9.90351(17)
_cell_length_b                   16.0833(4)
_cell_length_c                   20.5773(4)
_cell_angle_alpha                90.8407(16)
_cell_angle_beta                 91.3829(14)
_cell_angle_gamma                96.7789(16)
_cell_volume                     3253.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23257
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      74.1670
_cell_measurement_theta_min      2.0800
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47523
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_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     59.00 110.00   0.50    3.50    --   66.49  15.00-150.00  102
  2  ω    -64.00 -36.00   0.50    3.50    --  -68.28 125.00 -90.00   56
  3  ω    -80.00 -31.00   0.50    3.50    --  -68.28 125.00-150.00   98
  4  ω   -111.00 -43.00   0.50    3.50    --  -68.28 -15.00   0.00  136
  5  ω    -76.00 -28.00   0.50    3.50    --  -68.28 125.00 -30.00   96
  6  ω    -88.00 -52.00   0.50    3.50    --  -68.43 125.00  90.00   72
  7  ω    -92.00 -56.00   0.50    3.50    --  -68.43   0.00 -60.00   72
  8  ω   -102.00 -33.00   0.50    3.50    --  -68.43   0.00  60.00  138
  9  ω    -80.00 -52.00   0.50    3.50    --  -68.43 125.00-180.00   56
 10  ω    -63.00 -37.00   0.50    3.50    --  -68.43 125.00   0.00   52
 11  ω    -74.00 -30.00   0.50    3.50    --  -68.43 125.00  60.00   88
 12  ω     49.00 112.00   0.50    3.50    --   69.02  15.00 -90.00  126
 13  ω     34.00 102.00   0.50    3.50    --   69.02   0.00-180.00  136
 14  ω     34.00  70.00   0.50    3.50    --   73.97-110.00  -3.08   72
 15  ω    -95.00 -34.00   0.50    3.50    --  -74.09 120.00 -35.71  122
 16  ω    -98.00 -33.00   0.50    3.50    --  -74.09 120.00-110.10  130
 17  ω   -102.00 -33.00   0.50    3.50    --  -74.09 128.00 141.02  138
 18  ω   -100.00 -34.00   0.50    3.50    --  -74.09 124.00 107.12  132
 19  ω   -102.00 -34.00   0.50    3.50    --  -74.09 128.00   9.39  136
 20  ω     45.00 109.00   0.50    3.50    --   77.43   0.00-150.00  128
 21  ω     80.00 119.00   0.50    3.50    --   77.43  15.00-120.00   78
 22  ω     56.00 104.00   0.50    3.50    --   77.43-125.00 -90.00   96
 23  ω     67.00  99.00   0.50    3.50    --   77.43-125.00  90.00   64
 24  ω     73.00 103.00   0.50    3.50    --   77.43-125.00   0.00   60
 25  ω     79.00 104.00   0.50    3.50    --   77.43-125.00-150.00   50
 26  ω     45.00  72.00   0.50    3.50    --   77.43-125.00-150.00   54
 27  ω     75.00 104.00   0.50    3.50    --   77.43-125.00 150.00   58
 28  ω     37.00  62.00   0.50    3.50    --   77.43-125.00 150.00   50
 29  ω     80.00 105.00   0.50    3.50    --   78.93-125.00 -30.00   50
 30  ω     40.00  65.00   0.50    3.50    --   78.93-125.00 -30.00   50
 31  ω     39.00 105.00   0.50    3.50    --   78.93-125.00 120.00  132
 32  ω     78.00 108.00   0.50    3.50    --   78.93   0.00 -30.00   60
 33  ω     80.00 105.00   0.50    3.50    --   78.93-125.00 -60.00   50
 34  ω     87.00 113.00   0.50    3.50    --   78.93  15.00  90.00   52
 35  ω     92.00 122.00   0.50    3.50    --   78.93  15.00  30.00   60
 36  ω     42.00  68.00   0.50    3.50    --   78.93-125.00 -60.00   52
 37  ω     80.00 105.00   0.50    3.50    --   78.93-125.00  90.00   50
 38  ω     59.00 104.00   0.50    3.50    --   78.93  15.00 -60.00   90
 39  ω     80.00 105.00   0.50    3.50    --   78.93-125.00-120.00   50
 40  ω     45.00  71.00   0.50    3.50    --   78.93-125.00-120.00   52
 41  ω     80.00 105.00   0.50    3.50    --   78.93-125.00  30.00   50
 42  ω     37.00  62.00   0.50    3.50    --   78.93-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1130360000
_diffrn_orient_matrix_UB_12      0.0013326000
_diffrn_orient_matrix_UB_13      -0.0502423000
_diffrn_orient_matrix_UB_21      0.0230916000
_diffrn_orient_matrix_UB_22      0.0963094000
_diffrn_orient_matrix_UB_23      0.0051818000
_diffrn_orient_matrix_UB_31      0.1060482000
_diffrn_orient_matrix_UB_32      -0.0055067000
_diffrn_orient_matrix_UB_33      0.0553079000
_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                9622
_reflns_number_total             11580
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00098(16)
_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   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.070
_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)+(0.0918P)²+6.8158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.1992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N16(H16), N57(H57)
2.b Ternary CH refined with riding coordinates:
 C2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C64(H64A,H64B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
2.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C52(H52), C54(H54), C55(H55),
  C58(H58), C59(H59), C60(H60), C61(H61), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
2.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C39(H39A,H39B,H39C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C80(H80A,H80B,H80C)
;
_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
C2 C 0.7343(4) 0.4989(2) 0.39223(18) 0.0346(8) Uani 1 1 d . . . . .
H2 H 0.732114 0.548352 0.363464 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87206(10) 0.51927(6) 0.44816(5) 0.0440(3) Uani 1 1 d . . . . .
Cl3 Cl 0.58127(10) 0.48268(8) 0.43288(6) 0.0564(3) Uani 1 1 d . . . . .
Cl4 Cl 0.75506(12) 0.41034(6) 0.34380(5) 0.0507(3) Uani 1 1 d . . . . .
C5 C 0.8194(3) 0.52962(19) 0.09802(15) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.9394(3) 0.47988(19) 0.11402(15) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.9841(3) 0.4966(2) 0.18172(15) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.9167(3) 0.56016(19) 0.20751(15) 0.0207(6) Uani 1 1 d . . . . .
C9 C 0.8135(3) 0.58951(19) 0.15936(15) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.8709(3) 0.6745(2) 0.13260(15) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.9011(3) 0.7510(2) 0.16421(16) 0.0259(7) Uani 1 1 d . . . . .
H11 H 0.881224 0.756809 0.208869 0.031 Uiso 1 1 calc R U . . .
C12 C 0.9611(3) 0.8200(2) 0.13036(17) 0.0281(7) Uani 1 1 d . . . . .
C13 C 0.9867(3) 0.8092(2) 0.06419(17) 0.0299(7) Uani 1 1 d . . . . .
H13 H 1.027094 0.855805 0.040793 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9553(3) 0.7329(2) 0.03167(17) 0.0270(7) Uani 1 1 d . . . . .
H14 H 0.973046 0.727131 -0.013232 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8974(3) 0.6654(2) 0.06642(15) 0.0227(6) Uani 1 1 d . . . . .
C17 C 0.9539(3) 0.5922(2) 0.26943(16) 0.0252(7) Uani 1 1 d . . . . .
H17 H 0.910182 0.636125 0.287865 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0564(3) 0.5586(2) 0.30354(16) 0.0267(7) Uani 1 1 d . . . . .
H18 H 1.084038 0.580877 0.345425 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1203(3) 0.4928(2) 0.27798(16) 0.0264(7) Uani 1 1 d . . . . .
H19 H 1.188153 0.469750 0.303040 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0848(3) 0.4612(2) 0.21638(16) 0.0264(7) Uani 1 1 d . . . . .
H20 H 1.127794 0.416810 0.198206 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6749(3) 0.59257(19) 0.19230(15) 0.0214(6) Uani 1 1 d . . . . .
C23 C 0.6970(3) 0.46617(19) 0.07824(15) 0.0212(6) Uani 1 1 d . . . . .
H23A H 0.618832 0.495622 0.064780 0.025 Uiso 1 1 calc R U . . .
H23B H 0.720041 0.430708 0.041344 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6408(3) 0.26766(19) 0.13587(16) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.5410(3) 0.1885(2) 0.12076(17) 0.0279(7) Uani 1 1 d . . . . .
H27A H 0.528614 0.181445 0.073032 0.033 Uiso 1 1 calc R U . . .
H27B H 0.580963 0.139055 0.137291 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4022(3) 0.1916(2) 0.15087(18) 0.0310(8) Uani 1 1 d . . . . .
H28A H 0.340883 0.140322 0.138786 0.037 Uiso 1 1 calc R U . . .
H28B H 0.412153 0.194978 0.198858 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3433(3) 0.2681(2) 0.12578(17) 0.0273(7) Uani 1 1 d . . . . .
H29A H 0.254338 0.271354 0.146048 0.033 Uiso 1 1 calc R U . . .
H29B H 0.326683 0.261264 0.078263 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4346(3) 0.3510(2) 0.13935(16) 0.0229(7) Uani 1 1 d . . . . .
C31 C 0.6887(3) 0.2704(2) 0.20719(16) 0.0280(7) Uani 1 1 d . . . . .
H31A H 0.739929 0.325091 0.217513 0.042 Uiso 1 1 calc R U . . .
H31B H 0.747162 0.226229 0.214704 0.042 Uiso 1 1 calc R U . . .
H31C H 0.609542 0.261646 0.235046 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4355(3) 0.3768(2) 0.21176(16) 0.0264(7) Uani 1 1 d . . . . .
H32A H 0.444196 0.327688 0.238548 0.040 Uiso 1 1 calc R U . . .
H32B H 0.350414 0.399311 0.221518 0.040 Uiso 1 1 calc R U . . .
H32C H 0.512532 0.419625 0.221303 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7651(3) 0.2632(2) 0.09326(17) 0.0279(7) Uani 1 1 d . . . . .
H33A H 0.737321 0.265423 0.047341 0.042 Uiso 1 1 calc R U . . .
H33B H 0.803448 0.210766 0.101237 0.042 Uiso 1 1 calc R U . . .
H33C H 0.833806 0.310734 0.104016 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3772(3) 0.4185(2) 0.09905(16) 0.0262(7) Uani 1 1 d . . . . .
H34A H 0.427423 0.473282 0.110169 0.039 Uiso 1 1 calc R U . . .
H34B H 0.280848 0.419309 0.108428 0.039 Uiso 1 1 calc R U . . .
H34C H 0.386700 0.406219 0.052705 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9918(4) 0.9053(2) 0.16302(18) 0.0324(8) Uani 1 1 d . . . . .
H36A H 1.076843 0.934201 0.145656 0.039 Uiso 1 1 calc R U . . .
H36B H 1.006423 0.898129 0.210277 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8775(4) 0.9590(2) 0.1522(2) 0.0390(9) Uani 1 1 d . . . . .
H37A H 0.793429 0.929861 0.170382 0.047 Uiso 1 1 calc R U . . .
H37B H 0.861368 0.963802 0.104807 0.047 Uiso 1 1 calc R U . . .
C38 C 0.9029(4) 1.0475(2) 0.1824(2) 0.0409(9) Uani 1 1 d . . . . .
H38A H 0.818787 1.074794 0.177664 0.049 Uiso 1 1 calc R U . . .
H38B H 0.923512 1.043150 0.229458 0.049 Uiso 1 1 calc R U . . .
C39 C 1.0189(4) 1.1020(3) 0.1517(2) 0.0484(10) Uani 1 1 d . . . . .
H39A H 1.004302 1.101513 0.104384 0.073 Uiso 1 1 calc R U . . .
H39B H 1.104974 1.080298 0.162206 0.073 Uiso 1 1 calc R U . . .
H39C H 1.022176 1.159545 0.168581 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5553(3) 0.62139(19) 0.15696(15) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.4332(3) 0.6187(2) 0.19066(16) 0.0244(7) Uani 1 1 d . . . . .
H41 H 0.430597 0.601070 0.234514 0.029 Uiso 1 1 calc R U . . .
C42 C 0.3169(3) 0.6414(2) 0.16088(17) 0.0270(7) Uani 1 1 d . . . . .
H42 H 0.234913 0.639428 0.184161 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3203(3) 0.6673(2) 0.09640(17) 0.0278(7) Uani 1 1 d . . . . .
H43 H 0.240335 0.682662 0.075645 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4402(3) 0.6707(2) 0.06266(16) 0.0267(7) Uani 1 1 d . . . . .
H44 H 0.442086 0.688316 0.018790 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5576(3) 0.6486(2) 0.09250(16) 0.0239(7) Uani 1 1 d . . . . .
H45 H 0.639711 0.651818 0.069219 0.029 Uiso 1 1 calc R U . . .
N16 N 0.8502(3) 0.58504(16) 0.04322(12) 0.0223(6) Uani 1 1 d . . . . .
H16 H 0.902935 0.565279 0.014384 0.027 Uiso 1 1 d R U . . .
N25 N 0.5725(2) 0.34068(16) 0.11379(13) 0.0207(5) Uani 1 1 d . . . . .
O22 O 0.6641(2) 0.57298(15) 0.24910(11) 0.0272(5) Uani 1 1 d . . . . .
O24 O 0.6636(2) 0.41590(13) 0.13341(10) 0.0210(5) Uani 1 1 d . . . . .
O35 O 0.9900(2) 0.43656(14) 0.07411(11) 0.0263(5) Uani 1 1 d . . . . .
C46 C 0.6665(3) 0.88865(19) 0.44697(15) 0.0203(6) Uani 1 1 d . . . . .
C47 C 0.5322(3) 0.8573(2) 0.48063(15) 0.0221(6) Uani 1 1 d . . . . .
C48 C 0.4780(3) 0.7755(2) 0.45329(15) 0.0222(6) Uani 1 1 d . . . . .
C49 C 0.5530(3) 0.75674(19) 0.39999(15) 0.0211(6) Uani 1 1 d . . . . .
C50 C 0.6690(3) 0.82533(19) 0.38710(15) 0.0203(6) Uani 1 1 d . . . . .
C51 C 0.6263(3) 0.87886(19) 0.33098(15) 0.0210(6) Uani 1 1 d . . . . .
C52 C 0.5871(3) 0.8550(2) 0.26771(16) 0.0249(7) Uani 1 1 d . . . . .
H52 H 0.595346 0.799815 0.252589 0.030 Uiso 1 1 calc R U . . .
C53 C 0.5352(3) 0.9123(2) 0.22601(16) 0.0258(7) Uani 1 1 d . . . . .
C54 C 0.5291(3) 0.9934(2) 0.24946(16) 0.0264(7) Uani 1 1 d . . . . .
H54 H 0.496846 1.033163 0.221063 0.032 Uiso 1 1 calc R U . . .
C55 C 0.5685(3) 1.0187(2) 0.31282(16) 0.0254(7) Uani 1 1 d . . . . .
H55 H 0.563622 1.074490 0.327488 0.030 Uiso 1 1 calc R U . . .
C56 C 0.6149(3) 0.96001(19) 0.35387(15) 0.0214(6) Uani 1 1 d . . . . .
C58 C 0.3649(3) 0.7231(2) 0.47328(17) 0.0284(7) Uani 1 1 d . . . . .
H58 H 0.317019 0.736432 0.510780 0.034 Uiso 1 1 calc R U . . .
C59 C 0.3247(3) 0.6514(2) 0.43692(17) 0.0301(7) Uani 1 1 d . . . . .
H59 H 0.248085 0.614415 0.449328 0.036 Uiso 1 1 calc R U . . .
C60 C 0.3962(3) 0.6331(2) 0.38196(17) 0.0287(7) Uani 1 1 d . . . . .
H60 H 0.365845 0.584265 0.356724 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5109(3) 0.6847(2) 0.36321(16) 0.0247(7) Uani 1 1 d . . . . .
H61 H 0.559417 0.671019 0.326042 0.030 Uiso 1 1 calc R U . . .
C62 C 0.8027(3) 0.7866(2) 0.37490(15) 0.0218(6) Uani 1 1 d . . . . .
C64 C 0.7806(3) 0.89544(19) 0.49879(15) 0.0219(6) Uani 1 1 d . . . . .
H64A H 0.867001 0.920652 0.480327 0.026 Uiso 1 1 calc R U . . .
H64B H 0.758225 0.931147 0.535679 0.026 Uiso 1 1 calc R U . . .
C67 C 0.7747(3) 0.7647(2) 0.62812(17) 0.0285(7) Uani 1 1 d . . . . .
C68 C 0.8541(4) 0.7619(2) 0.69247(18) 0.0352(8) Uani 1 1 d . . . . .
H68A H 0.866468 0.818759 0.712504 0.042 Uiso 1 1 calc R U . . .
H68B H 0.799823 0.724458 0.722324 0.042 Uiso 1 1 calc R U . . .
C69 C 0.9925(4) 0.7317(3) 0.68550(19) 0.0376(9) Uani 1 1 d . . . . .
H69A H 0.981550 0.673119 0.669008 0.045 Uiso 1 1 calc R U . . .
H69B H 1.040436 0.733589 0.728377 0.045 Uiso 1 1 calc R U . . .
C70 C 1.0752(3) 0.7878(2) 0.63832(18) 0.0313(8) Uani 1 1 d . . . . .
H70A H 1.164833 0.767333 0.633082 0.038 Uiso 1 1 calc R U . . .
H70B H 1.091344 0.845342 0.656936 0.038 Uiso 1 1 calc R U . . .
C71 C 1.0044(3) 0.7904(2) 0.57100(17) 0.0252(7) Uani 1 1 d . . . . .
C72 C 0.7212(3) 0.6766(2) 0.60310(19) 0.0351(8) Uani 1 1 d . . . . .
H72A H 0.687066 0.679572 0.558197 0.053 Uiso 1 1 calc R U . . .
H72B H 0.647329 0.652853 0.630514 0.053 Uiso 1 1 calc R U . . .
H72C H 0.795035 0.641079 0.604558 0.053 Uiso 1 1 calc R U . . .
C73 C 1.0033(3) 0.7073(2) 0.53313(19) 0.0312(8) Uani 1 1 d . . . . .
H73A H 0.982613 0.660492 0.562637 0.047 Uiso 1 1 calc R U . . .
H73B H 1.092732 0.704335 0.514446 0.047 Uiso 1 1 calc R U . . .
H73C H 0.933852 0.704046 0.498148 0.047 Uiso 1 1 calc R U . . .
C74 C 0.6526(3) 0.8124(2) 0.63997(18) 0.0336(8) Uani 1 1 d . . . . .
H74A H 0.684637 0.870935 0.651376 0.050 Uiso 1 1 calc R U . . .
H74B H 0.599814 0.786746 0.675691 0.050 Uiso 1 1 calc R U . . .
H74C H 0.594967 0.810232 0.600432 0.050 Uiso 1 1 calc R U . . .
C75 C 1.0833(3) 0.8605(2) 0.53321(17) 0.0267(7) Uani 1 1 d . . . . .
H75A H 1.046684 0.860093 0.488509 0.040 Uiso 1 1 calc R U . . .
H75B H 1.179536 0.851857 0.532663 0.040 Uiso 1 1 calc R U . . .
H75C H 1.074180 0.914596 0.554203 0.040 Uiso 1 1 calc R U . . .
C77 C 0.4861(4) 0.8825(2) 0.15828(17) 0.0322(8) Uani 1 1 d . . . . .
H77A H 0.565316 0.867662 0.134080 0.039 Uiso 1 1 calc R U . . .
H77B H 0.422454 0.830666 0.162336 0.039 Uiso 1 1 calc R U . . .
C78 C 0.4160(4) 0.9436(2) 0.11818(17) 0.0327(8) Uani 1 1 d . . . . .
H78A H 0.481766 0.993175 0.109536 0.039 Uiso 1 1 calc R U . . .
H78B H 0.341150 0.962672 0.143390 0.039 Uiso 1 1 calc R U . . .
C79 C 0.3583(4) 0.9053(2) 0.05364(18) 0.0364(8) Uani 1 1 d . . . . .
H79A H 0.432149 0.883053 0.029660 0.044 Uiso 1 1 calc R U . . .
H79B H 0.288601 0.857651 0.062402 0.044 Uiso 1 1 calc R U . . .
C80 C 0.2948(4) 0.9675(3) 0.0113(2) 0.0454(10) Uani 1 1 d . . . . .
H80A H 0.257011 0.939260 -0.028775 0.068 Uiso 1 1 calc R U . . .
H80B H 0.364463 1.013302 0.000449 0.068 Uiso 1 1 calc R U . . .
H80C H 0.222084 0.990105 0.034876 0.068 Uiso 1 1 calc R U . . .
C81 C 0.9343(3) 0.8393(2) 0.36235(15) 0.0226(7) Uani 1 1 d . . . . .
C82 C 1.0492(3) 0.7968(2) 0.35545(17) 0.0286(7) Uani 1 1 d . . . . .
H82 H 1.040313 0.737524 0.358126 0.034 Uiso 1 1 calc R U . . .
C83 C 1.1759(3) 0.8408(2) 0.34473(19) 0.0345(8) Uani 1 1 d . . . . .
H83 H 1.252974 0.811639 0.339279 0.041 Uiso 1 1 calc R U . . .
C84 C 1.1895(3) 0.9276(2) 0.34203(18) 0.0338(8) Uani 1 1 d . . . . .
H84 H 1.276382 0.957683 0.335404 0.041 Uiso 1 1 calc R U . . .
C85 C 1.0776(3) 0.9704(2) 0.34890(17) 0.0292(7) Uani 1 1 d . . . . .
H85 H 1.087726 1.029793 0.346939 0.035 Uiso 1 1 calc R U . . .
C86 C 0.9498(3) 0.9265(2) 0.35871(15) 0.0238(7) Uani 1 1 d . . . . .
H86 H 0.872900 0.956159 0.362933 0.029 Uiso 1 1 calc R U . . .
N57 N 0.6601(3) 0.97095(16) 0.41859(13) 0.0223(6) Uani 1 1 d . . . . .
H57 H 0.614824 1.004404 0.441634 0.027 Uiso 1 1 d R U . . .
N66 N 0.8662(2) 0.81616(17) 0.58316(13) 0.0231(6) Uani 1 1 d . . . . .
O63 O 0.7990(2) 0.71064(14) 0.37373(12) 0.0291(5) Uani 1 1 d . . . . .
O65 O 0.7933(2) 0.81300(13) 0.52018(10) 0.0223(5) Uani 1 1 d . . . . .
O76 O 0.4821(2) 0.89800(14) 0.52213(11) 0.0266(5) Uani 1 1 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
C2 H2 1.0000 . ?
C2 Cl1 1.761(4) . ?
C2 Cl3 1.743(4) . ?
C2 Cl4 1.762(4) . ?
C5 C6 1.541(4) . ?
C5 C9 1.583(4) . ?
C5 C23 1.533(4) . ?
C5 N16 1.463(4) . ?
C6 C7 1.463(4) . ?
C6 O35 1.223(4) . ?
C7 C8 1.391(4) . ?
C7 C20 1.393(5) . ?
C8 C9 1.526(4) . ?
C8 C17 1.392(4) . ?
C9 C10 1.533(4) . ?
C9 C21 1.551(4) . ?
C10 C11 1.381(4) . ?
C10 C15 1.402(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(5) . ?
C12 C13 1.403(5) . ?
C12 C36 1.513(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 N16 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C40 1.498(4) . ?
C21 O22 1.219(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O24 1.426(4) . ?
C26 C27 1.540(4) . ?
C26 C31 1.530(4) . ?
C26 C33 1.536(4) . ?
C26 N25 1.494(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.538(4) . ?
C30 C32 1.540(4) . ?
C30 C34 1.529(5) . ?
C30 N25 1.502(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.405(4) . ?
C40 C45 1.403(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 H45 0.9500 . ?
N16 H16 0.8799 . ?
N25 O24 1.467(3) . ?
C46 C47 1.549(4) . ?
C46 C50 1.589(4) . ?
C46 C64 1.528(4) . ?
C46 N57 1.462(4) . ?
C47 C48 1.461(4) . ?
C47 O76 1.218(4) . ?
C48 C49 1.389(4) . ?
C48 C58 1.394(4) . ?
C49 C50 1.527(4) . ?
C49 C61 1.391(4) . ?
C50 C51 1.531(4) . ?
C50 C62 1.553(4) . ?
C51 C52 1.385(4) . ?
C51 C56 1.399(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(5) . ?
C53 C54 1.393(5) . ?
C53 C77 1.517(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(5) . ?
C56 N57 1.397(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(5) . ?
C61 H61 0.9500 . ?
C62 C81 1.498(4) . ?
C62 O63 1.218(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O65 1.422(4) . ?
C67 C68 1.528(5) . ?
C67 C72 1.530(5) . ?
C67 C74 1.530(5) . ?
C67 N66 1.500(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.517(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.522(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.541(5) . ?
C71 C73 1.536(5) . ?
C71 C75 1.527(4) . ?
C71 N66 1.501(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.511(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.525(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.518(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.404(4) . ?
C81 C86 1.396(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.395(4) . ?
C86 H86 0.9500 . ?
N57 H57 0.8805 . ?
N66 O65 1.466(3) . ?

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
Cl1 C2 H2 108.8 . . ?
Cl1 C2 Cl4 109.9(2) . . ?
Cl3 C2 H2 108.8 . . ?
Cl3 C2 Cl1 110.5(2) . . ?
Cl3 C2 Cl4 110.0(2) . . ?
Cl4 C2 H2 108.8 . . ?
C6 C5 C9 104.0(2) . . ?
C23 C5 C6 107.5(2) . . ?
C23 C5 C9 120.6(2) . . ?
N16 C5 C6 110.9(2) . . ?
N16 C5 C9 105.6(2) . . ?
N16 C5 C23 108.1(2) . . ?
C7 C6 C5 109.3(3) . . ?
O35 C6 C5 123.5(3) . . ?
O35 C6 C7 127.1(3) . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 C20 122.5(3) . . ?
C20 C7 C6 127.8(3) . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 C17 119.2(3) . . ?
C17 C8 C9 128.3(3) . . ?
C8 C9 C5 103.9(2) . . ?
C8 C9 C10 109.1(2) . . ?
C8 C9 C21 110.2(2) . . ?
C10 C9 C5 101.8(2) . . ?
C10 C9 C21 112.5(2) . . ?
C21 C9 C5 118.5(2) . . ?
C11 C10 C9 129.8(3) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 C9 109.4(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 C36 121.2(3) . . ?
C13 C12 C36 120.4(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 N16 128.1(3) . . ?
N16 C15 C10 111.3(3) . . ?
C8 C17 H17 120.8 . . ?
C18 C17 C8 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C7 C20 H20 121.1 . . ?
C19 C20 C7 117.9(3) . . ?
C19 C20 H20 121.1 . . ?
C40 C21 C9 121.9(3) . . ?
O22 C21 C9 119.0(3) . . ?
O22 C21 C40 119.1(3) . . ?
C5 C23 H23A 110.3 . . ?
C5 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
O24 C23 C5 107.3(2) . . ?
O24 C23 H23A 110.3 . . ?
O24 C23 H23B 110.3 . . ?
C31 C26 C27 110.8(3) . . ?
C31 C26 C33 108.4(3) . . ?
C33 C26 C27 107.3(3) . . ?
N25 C26 C27 106.9(2) . . ?
N25 C26 C31 115.8(3) . . ?
N25 C26 C33 107.3(2) . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 113.0(3) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 C27 108.4(3) . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C28 C29 C30 114.0(3) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 C32 111.5(3) . . ?
C34 C30 C29 107.6(3) . . ?
C34 C30 C32 108.9(3) . . ?
N25 C30 C29 107.2(2) . . ?
N25 C30 C32 114.2(2) . . ?
N25 C30 C34 107.2(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C36 H36A 109.2 . . ?
C12 C36 H36B 109.2 . . ?
C12 C36 C37 112.0(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C36 C37 C38 115.0(3) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.2(3) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C21 117.2(3) . . ?
C45 C40 C21 124.1(3) . . ?
C45 C40 C41 118.7(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
C5 N16 H16 114.0 . . ?
C15 N16 C5 109.6(2) . . ?
C15 N16 H16 114.0 . . ?
C26 N25 C30 118.5(2) . . ?
O24 N25 C26 106.3(2) . . ?
O24 N25 C30 107.1(2) . . ?
C23 O24 N25 110.2(2) . . ?
C47 C46 C50 103.4(2) . . ?
C64 C46 C47 107.5(2) . . ?
C64 C46 C50 119.9(2) . . ?
N57 C46 C47 111.2(2) . . ?
N57 C46 C50 105.7(2) . . ?
N57 C46 C64 109.0(2) . . ?
C48 C47 C46 109.4(3) . . ?
O76 C47 C46 123.1(3) . . ?
O76 C47 C48 127.5(3) . . ?
C49 C48 C47 109.7(3) . . ?
C49 C48 C58 122.7(3) . . ?
C58 C48 C47 127.6(3) . . ?
C48 C49 C50 112.4(3) . . ?
C48 C49 C61 119.0(3) . . ?
C61 C49 C50 128.4(3) . . ?
C49 C50 C46 103.9(2) . . ?
C49 C50 C51 109.0(2) . . ?
C49 C50 C62 110.5(2) . . ?
C51 C50 C46 101.1(2) . . ?
C51 C50 C62 113.4(2) . . ?
C62 C50 C46 118.1(2) . . ?
C52 C51 C50 129.3(3) . . ?
C52 C51 C56 120.6(3) . . ?
C56 C51 C50 109.7(3) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C77 118.5(3) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 C77 123.4(3) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 C53 122.7(3) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.1(3) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 N57 128.2(3) . . ?
N57 C56 C51 111.4(3) . . ?
C48 C58 H58 121.1 . . ?
C59 C58 C48 117.9(3) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(3) . . ?
C61 C60 H60 119.2 . . ?
C49 C61 C60 118.6(3) . . ?
C49 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C81 C62 C50 122.3(3) . . ?
O63 C62 C50 118.5(3) . . ?
O63 C62 C81 119.2(3) . . ?
C46 C64 H64A 110.3 . . ?
C46 C64 H64B 110.3 . . ?
H64A C64 H64B 108.5 . . ?
O65 C64 C46 107.3(2) . . ?
O65 C64 H64A 110.3 . . ?
O65 C64 H64B 110.3 . . ?
C68 C67 C72 111.4(3) . . ?
C68 C67 C74 108.0(3) . . ?
C72 C67 C74 108.1(3) . . ?
N66 C67 C68 106.5(3) . . ?
N66 C67 C72 115.5(3) . . ?
N66 C67 C74 107.1(3) . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 C67 113.7(3) . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C68 C69 H69A 109.9 . . ?
C68 C69 H69B 109.9 . . ?
C68 C69 C70 109.1(3) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
C69 C70 C71 112.8(3) . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
C73 C71 C70 111.8(3) . . ?
C75 C71 C70 107.4(3) . . ?
C75 C71 C73 109.2(3) . . ?
N66 C71 C70 106.0(3) . . ?
N66 C71 C73 114.7(3) . . ?
N66 C71 C75 107.3(3) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 H74A 109.5 . . ?
C67 C74 H74B 109.5 . . ?
C67 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C53 C77 H77A 108.2 . . ?
C53 C77 H77B 108.2 . . ?
H77A C77 H77B 107.4 . . ?
C78 C77 C53 116.3(3) . . ?
C78 C77 H77A 108.2 . . ?
C78 C77 H77B 108.2 . . ?
C77 C78 H78A 109.1 . . ?
C77 C78 H78B 109.1 . . ?
C77 C78 C79 112.5(3) . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.1 . . ?
C78 C79 H79A 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 C78 112.9(3) . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C62 116.6(3) . . ?
C86 C81 C62 124.5(3) . . ?
C86 C81 C82 118.8(3) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.8(3) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(3) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 119.8 . . ?
C85 C86 C81 120.4(3) . . ?
C85 C86 H86 119.8 . . ?
C46 N57 H57 114.2 . . ?
C56 N57 C46 108.8(2) . . ?
C56 N57 H57 114.2 . . ?
C67 N66 C71 118.5(3) . . ?
O65 N66 C67 106.0(2) . . ?
O65 N66 C71 106.9(2) . . ?
C64 O65 N66 110.2(2) . . ?

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
C5 C6 C7 C8 -7.9(3) . . . . ?
C5 C6 C7 C20 176.6(3) . . . . ?
C5 C9 C10 C11 -174.6(3) . . . . ?
C5 C9 C10 C15 3.0(3) . . . . ?
C5 C9 C21 C40 -62.2(4) . . . . ?
C5 C9 C21 O22 119.7(3) . . . . ?
C5 C23 O24 N25 -165.1(2) . . . . ?
C6 C5 C9 C8 -7.3(3) . . . . ?
C6 C5 C9 C10 106.1(3) . . . . ?
C6 C5 C9 C21 -130.0(3) . . . . ?
C6 C5 C23 O24 63.5(3) . . . . ?
C6 C5 N16 C15 -96.7(3) . . . . ?
C6 C7 C8 C9 2.8(3) . . . . ?
C6 C7 C8 C17 -173.4(3) . . . . ?
C6 C7 C20 C19 173.3(3) . . . . ?
C7 C8 C9 C5 3.1(3) . . . . ?
C7 C8 C9 C10 -105.0(3) . . . . ?
C7 C8 C9 C21 131.1(3) . . . . ?
C7 C8 C17 C18 -0.8(4) . . . . ?
C8 C7 C20 C19 -1.7(5) . . . . ?
C8 C9 C10 C11 -65.1(4) . . . . ?
C8 C9 C10 C15 112.4(3) . . . . ?
C8 C9 C21 C40 178.4(3) . . . . ?
C8 C9 C21 O22 0.3(4) . . . . ?
C8 C17 C18 C19 -1.4(5) . . . . ?
C9 C5 C6 C7 9.3(3) . . . . ?
C9 C5 C6 O35 -167.9(3) . . . . ?
C9 C5 C23 O24 -55.2(3) . . . . ?
C9 C5 N16 C15 15.4(3) . . . . ?
C9 C8 C17 C18 -176.4(3) . . . . ?
C9 C10 C11 C12 176.1(3) . . . . ?
C9 C10 C15 C14 -177.3(3) . . . . ?
C9 C10 C15 N16 6.6(3) . . . . ?
C9 C21 C40 C41 177.7(3) . . . . ?
C9 C21 C40 C45 -0.7(5) . . . . ?
C10 C9 C21 C40 56.4(4) . . . . ?
C10 C9 C21 O22 -121.7(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C12 C36 178.2(3) . . . . ?
C10 C15 N16 C5 -14.2(3) . . . . ?
C11 C10 C15 C14 0.5(5) . . . . ?
C11 C10 C15 N16 -175.6(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C11 C12 C36 C37 -93.9(4) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C12 C36 C37 C38 -178.4(3) . . . . ?
C13 C12 C36 C37 83.2(4) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C13 C14 C15 N16 175.7(3) . . . . ?
C14 C15 N16 C5 170.0(3) . . . . ?
C15 C10 C11 C12 -1.2(5) . . . . ?
C17 C8 C9 C5 178.9(3) . . . . ?
C17 C8 C9 C10 70.9(4) . . . . ?
C17 C8 C9 C21 -53.1(4) . . . . ?
C17 C18 C19 C20 2.1(5) . . . . ?
C18 C19 C20 C7 -0.5(5) . . . . ?
C20 C7 C8 C9 178.6(3) . . . . ?
C20 C7 C8 C17 2.4(5) . . . . ?
C21 C9 C10 C11 57.5(4) . . . . ?
C21 C9 C10 C15 -125.0(3) . . . . ?
C21 C40 C41 C42 -177.7(3) . . . . ?
C21 C40 C45 C44 177.2(3) . . . . ?
C23 C5 C6 C7 -119.6(3) . . . . ?
C23 C5 C6 O35 63.2(4) . . . . ?
C23 C5 C9 C8 113.1(3) . . . . ?
C23 C5 C9 C10 -133.5(3) . . . . ?
C23 C5 C9 C21 -9.5(4) . . . . ?
C23 C5 N16 C15 145.7(2) . . . . ?
C26 C27 C28 C29 58.0(4) . . . . ?
C26 N25 O24 C23 123.6(2) . . . . ?
C27 C26 N25 C30 54.8(3) . . . . ?
C27 C26 N25 O24 175.3(2) . . . . ?
C27 C28 C29 C30 -57.0(4) . . . . ?
C28 C29 C30 C32 -72.7(3) . . . . ?
C28 C29 C30 C34 167.9(3) . . . . ?
C28 C29 C30 N25 52.9(4) . . . . ?
C29 C30 N25 C26 -53.4(3) . . . . ?
C29 C30 N25 O24 -173.6(2) . . . . ?
C30 N25 O24 C23 -108.8(3) . . . . ?
C31 C26 C27 C28 71.8(4) . . . . ?
C31 C26 N25 C30 -69.2(3) . . . . ?
C31 C26 N25 O24 51.3(3) . . . . ?
C32 C30 N25 C26 70.6(3) . . . . ?
C32 C30 N25 O24 -49.6(3) . . . . ?
C33 C26 C27 C28 -170.1(3) . . . . ?
C33 C26 N25 C30 169.7(3) . . . . ?
C33 C26 N25 O24 -69.8(3) . . . . ?
C34 C30 N25 C26 -168.7(3) . . . . ?
C34 C30 N25 O24 71.2(3) . . . . ?
C36 C12 C13 C14 -177.5(3) . . . . ?
C36 C37 C38 C39 65.8(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C40 C45 C44 -1.2(5) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C40 0.9(5) . . . . ?
C45 C40 C41 C42 0.7(5) . . . . ?
N16 C5 C6 C7 122.4(3) . . . . ?
N16 C5 C6 O35 -54.9(4) . . . . ?
N16 C5 C9 C8 -124.2(2) . . . . ?
N16 C5 C9 C10 -10.8(3) . . . . ?
N16 C5 C9 C21 113.2(3) . . . . ?
N16 C5 C23 O24 -176.7(2) . . . . ?
N25 C26 C27 C28 -55.2(4) . . . . ?
O22 C21 C40 C41 -4.2(4) . . . . ?
O22 C21 C40 C45 177.4(3) . . . . ?
O35 C6 C7 C8 169.3(3) . . . . ?
O35 C6 C7 C20 -6.2(5) . . . . ?
C46 C47 C48 C49 -8.1(4) . . . . ?
C46 C47 C48 C58 174.8(3) . . . . ?
C46 C50 C51 C52 -167.8(3) . . . . ?
C46 C50 C51 C56 4.9(3) . . . . ?
C46 C50 C62 C81 -59.3(4) . . . . ?
C46 C50 C62 O63 122.8(3) . . . . ?
C46 C64 O65 N66 -161.3(2) . . . . ?
C47 C46 C50 C49 -10.1(3) . . . . ?
C47 C46 C50 C51 102.8(3) . . . . ?
C47 C46 C50 C62 -132.9(3) . . . . ?
C47 C46 C64 O65 65.5(3) . . . . ?
C47 C46 N57 C56 -92.5(3) . . . . ?
C47 C48 C49 C50 1.0(4) . . . . ?
C47 C48 C49 C61 -174.4(3) . . . . ?
C47 C48 C58 C59 174.6(3) . . . . ?
C48 C49 C50 C46 6.1(3) . . . . ?
C48 C49 C50 C51 -101.1(3) . . . . ?
C48 C49 C50 C62 133.7(3) . . . . ?
C48 C49 C61 C60 -1.2(5) . . . . ?
C48 C58 C59 C60 -0.1(5) . . . . ?
C49 C48 C58 C59 -2.1(5) . . . . ?
C49 C50 C51 C52 -58.7(4) . . . . ?
C49 C50 C51 C56 114.0(3) . . . . ?
C49 C50 C62 C81 -178.6(3) . . . . ?
C49 C50 C62 O63 3.5(4) . . . . ?
C50 C46 C47 C48 11.3(3) . . . . ?
C50 C46 C47 O76 -167.1(3) . . . . ?
C50 C46 C64 O65 -52.0(3) . . . . ?
C50 C46 N57 C56 19.0(3) . . . . ?
C50 C49 C61 C60 -175.8(3) . . . . ?
C50 C51 C52 C53 171.9(3) . . . . ?
C50 C51 C56 C55 -175.7(3) . . . . ?
C50 C51 C56 N57 6.7(3) . . . . ?
C50 C62 C81 C82 176.8(3) . . . . ?
C50 C62 C81 C86 -1.7(5) . . . . ?
C51 C50 C62 C81 58.7(4) . . . . ?
C51 C50 C62 O63 -119.2(3) . . . . ?
C51 C52 C53 C54 2.2(5) . . . . ?
C51 C52 C53 C77 -176.7(3) . . . . ?
C51 C56 N57 C46 -16.6(3) . . . . ?
C52 C51 C56 C55 -2.2(4) . . . . ?
C52 C51 C56 N57 -179.8(3) . . . . ?
C52 C53 C54 C55 -2.0(5) . . . . ?
C52 C53 C77 C78 173.0(3) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C53 C77 C78 C79 -174.5(3) . . . . ?
C54 C53 C77 C78 -5.8(5) . . . . ?
C54 C55 C56 C51 2.4(4) . . . . ?
C54 C55 C56 N57 179.5(3) . . . . ?
C55 C56 N57 C46 166.0(3) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C58 C48 C49 C50 178.3(3) . . . . ?
C58 C48 C49 C61 2.8(5) . . . . ?
C58 C59 C60 C61 1.7(5) . . . . ?
C59 C60 C61 C49 -1.0(5) . . . . ?
C61 C49 C50 C46 -179.0(3) . . . . ?
C61 C49 C50 C51 73.9(4) . . . . ?
C61 C49 C50 C62 -51.4(4) . . . . ?
C62 C50 C51 C52 64.8(4) . . . . ?
C62 C50 C51 C56 -122.5(3) . . . . ?
C62 C81 C82 C83 -179.0(3) . . . . ?
C62 C81 C86 C85 177.9(3) . . . . ?
C64 C46 C47 C48 -116.5(3) . . . . ?
C64 C46 C47 O76 65.2(4) . . . . ?
C64 C46 C50 C49 109.5(3) . . . . ?
C64 C46 C50 C51 -137.6(3) . . . . ?
C64 C46 C50 C62 -13.3(4) . . . . ?
C64 C46 N57 C56 149.1(2) . . . . ?
C67 C68 C69 C70 57.1(4) . . . . ?
C67 N66 O65 C64 124.5(3) . . . . ?
C68 C67 N66 C71 55.8(4) . . . . ?
C68 C67 N66 O65 175.8(3) . . . . ?
C68 C69 C70 C71 -57.5(4) . . . . ?
C69 C70 C71 C73 -70.8(4) . . . . ?
C69 C70 C71 C75 169.4(3) . . . . ?
C69 C70 C71 N66 54.9(4) . . . . ?
C70 C71 N66 C67 -56.4(3) . . . . ?
C70 C71 N66 O65 -175.9(2) . . . . ?
C71 N66 O65 C64 -108.3(3) . . . . ?
C72 C67 C68 C69 72.9(4) . . . . ?
C72 C67 N66 C71 -68.4(4) . . . . ?
C72 C67 N66 O65 51.5(3) . . . . ?
C73 C71 N66 C67 67.5(4) . . . . ?
C73 C71 N66 O65 -52.0(3) . . . . ?
C74 C67 C68 C69 -168.6(3) . . . . ?
C74 C67 N66 C71 171.1(3) . . . . ?
C74 C67 N66 O65 -68.9(3) . . . . ?
C75 C71 N66 C67 -170.9(3) . . . . ?
C75 C71 N66 O65 69.6(3) . . . . ?
C77 C53 C54 C55 176.8(3) . . . . ?
C77 C78 C79 C80 -176.7(3) . . . . ?
C81 C82 C83 C84 1.2(5) . . . . ?
C82 C81 C86 C85 -0.5(5) . . . . ?
C82 C83 C84 C85 -1.0(6) . . . . ?
C83 C84 C85 C86 0.1(5) . . . . ?
C84 C85 C86 C81 0.7(5) . . . . ?
C86 C81 C82 C83 -0.4(5) . . . . ?
N57 C46 C47 C48 124.3(3) . . . . ?
N57 C46 C47 O76 -54.1(4) . . . . ?
N57 C46 C50 C49 -127.0(2) . . . . ?
N57 C46 C50 C51 -14.1(3) . . . . ?
N57 C46 C50 C62 110.2(3) . . . . ?
N57 C46 C64 O65 -173.9(2) . . . . ?
N66 C67 C68 C69 -53.8(4) . . . . ?
O63 C62 C81 C82 -5.4(4) . . . . ?
O63 C62 C81 C86 176.2(3) . . . . ?
O76 C47 C48 C49 170.2(3) . . . . ?
O76 C47 C48 C58 -6.9(5) . . . . ?

_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 1.851
_oxdiff_exptl_absorpt_empirical_full_min 0.652
####################################################################### 
# 
# 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_230250lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2292451'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C32 H38 N2 O3)'
_chemical_formula_sum            'C128 H152 N8 O12'
_chemical_formula_weight         1994.57
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   32.8040(3)
_cell_length_b                   22.73827(19)
_cell_length_c                   31.1712(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.6377(10)
_cell_angle_gamma                90
_cell_volume                     21898.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    47386
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4340
_cell_measurement_theta_min      2.3950
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.413
_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-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  97.00   0.50    3.38    --   61.89 177.00  56.00   70
  2  ω    -79.00 -54.00   0.50    3.38    --  -64.95 114.00 -80.00   50
  3  ω   -101.00 -43.00   0.50    3.38    --  -64.95-177.00  52.00  116
  4  ω     55.00  89.00   0.50    3.38    --   70.61-114.00-170.00   68
  5  ω    -79.00 -53.00   0.50    3.38    --  -74.55-177.00  52.00   52
  6  ω    -96.00 -31.00   0.50    3.38    --  -74.55 114.00 -80.00  130
  7  ω     65.00  90.00   0.50    3.38    --   74.76-114.00-170.00   50
  8  ω     49.00  81.00   0.50    3.38    --   74.76 177.00  56.00   64
  9  ω   -103.00 -78.00   0.50    3.38    --  -77.70 177.00  56.00   50
 10  ω   -103.00 -78.00   0.50    3.38    --  -77.70-177.00  52.00   50
 11  ω    -81.00 -55.00   0.50    3.38    --  -77.70 114.00 -80.00   52
 12  ω     47.00 103.00   0.50    3.38    --   80.10-114.00-170.00  112
 13  ω     83.00 108.00   0.50    3.38    --   80.10 177.00  56.00   50
 14  ω     24.00  68.00   0.50    3.38    --   61.89 -95.00-150.00   88
 15  ω     70.00 106.00   0.50    3.38    --   61.89  15.00 -30.00   72
 16  ω     34.00  60.00   0.50    3.38    --   61.89  15.00 -30.00   52
 17  ω     24.00  70.00   0.50    3.38    --   61.89 -95.00   0.00   92
 18  ω   -110.00 -34.00   0.50    3.38    --  -64.95 -15.00 150.00  152
 19  ω     43.00  86.00   0.50    3.38    --   70.61  15.00 -90.00   86
 20  ω     51.00  78.00   0.50    3.38    --   70.61 -95.00  60.00   54
 21  ω     33.00  72.00   0.50    3.38    --   70.61 -95.00   0.00   78
 22  ω   -117.00 -82.00   0.50    3.38    --  -74.55-125.00 120.00   70
 23  ω     37.00  80.00   0.50    3.38    --   74.76 -95.00-150.00   86
 24  ω     38.00  80.00   0.50    3.38    --   74.76 -95.00  30.00   84
 25  ω     75.00 100.00   0.50    3.38    --   74.76   0.00-180.00   50
 26  ω     78.00 103.00   0.50    3.38    --   74.76-125.00-120.00   50
 27  ω     32.00  57.00   0.50    3.38    --   74.76-125.00-120.00   50
 28  ω   -109.00 -78.00   0.50    3.38    --  -77.70-125.00  60.00   62
 29  ω    -99.00 -74.00   0.50    3.38    --  -77.70-125.00 -90.00   50
 30  ω     42.00  67.00   0.50    3.38    --   80.10 -95.00-120.00   50
 31  ω     42.00 108.00   0.50    3.38    --   80.10-125.00 -60.00  132
 32  ω     58.00 123.00   0.50    3.38    --   80.10  15.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357552000
_diffrn_orient_matrix_UB_12      0.0388071000
_diffrn_orient_matrix_UB_13      0.0070336000
_diffrn_orient_matrix_UB_21      0.0294744000
_diffrn_orient_matrix_UB_22      0.0543124000
_diffrn_orient_matrix_UB_23      0.0060370000
_diffrn_orient_matrix_UB_31      -0.0184249000
_diffrn_orient_matrix_UB_32      0.0116317000
_diffrn_orient_matrix_UB_33      -0.0516319000
_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                15846
_reflns_number_total             19532
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         19532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.044
_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)+(0.0672P)²+16.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1299
_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
2.a Ternary CH refined with riding coordinates:
 C3(H3), C17(H17), C46(H46), C66(H66), C77(H77), C91(H91), C120(H120),
 C140(H140)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C54(H54A,
 H54B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C93(H93A,H93B),
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C128(H12A,H12B), C132(H13A,
 H13B), C133(H13C,H13D), C134(H13E,H13F)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42),
  C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C79(H79), C80(H80), C81(H81),
  C82(H82), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C107(H107),
 C108(H108), C109(H109), C110(H110), C111(H111), C115(H115), C116(H116),
 C117(H117), C118(H118), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C144(H144), C145(H145), C146(H146), C147(H147), C148(H148)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C104(H10J,H10K,H10L), C136(H13G,H13H,H13I), C137(H13J,H13K,H13L), C138(H13M,
 H13N,H13O), C139(H13P,H13Q,H13R)
;
_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
C2 C 0.43034(5) 0.59702(7) 0.58035(6) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.42711(6) 0.56557(8) 0.53604(6) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.450963 0.535844 0.544703 0.032 Uiso 1 1 calc R U . . .
C4 C 0.38596(6) 0.53036(8) 0.52475(6) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.36473(6) 0.50035(8) 0.48478(6) 0.0325(4) Uani 1 1 d . . . . .
H5 H 0.373895 0.503852 0.459047 0.039 Uiso 1 1 calc R U . . .
C6 C 0.32976(6) 0.46506(9) 0.48325(7) 0.0396(5) Uani 1 1 d . . . . .
H6 H 0.314846 0.444157 0.456112 0.048 Uiso 1 1 calc R U . . .
C7 C 0.31634(6) 0.45988(9) 0.52053(7) 0.0392(5) Uani 1 1 d . . . . .
H7 H 0.292660 0.434900 0.518941 0.047 Uiso 1 1 calc R U . . .
C8 C 0.33718(6) 0.49096(8) 0.56063(6) 0.0321(4) Uani 1 1 d . . . . .
H8 H 0.327700 0.487789 0.586181 0.038 Uiso 1 1 calc R U . . .
C9 C 0.37202(6) 0.52654(7) 0.56224(6) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.39802(5) 0.56816(7) 0.59885(6) 0.0248(3) Uani 1 1 d . . . . .
C11 C 0.35877(6) 0.65353(7) 0.54909(5) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.31615(6) 0.64028(8) 0.54492(6) 0.0324(4) Uani 1 1 d . . . . .
H12 H 0.310334 0.612041 0.564580 0.039 Uiso 1 1 calc R U . . .
C13 C 0.28223(6) 0.66816(9) 0.51221(7) 0.0363(4) Uani 1 1 d . . . . .
H13 H 0.253225 0.658860 0.509461 0.044 Uiso 1 1 calc R U . . .
C14 C 0.29036(6) 0.70969(9) 0.48333(6) 0.0367(4) Uani 1 1 d . . . . .
H14 H 0.267068 0.728440 0.460655 0.044 Uiso 1 1 calc R U . . .
C15 C 0.33256(6) 0.72336(8) 0.48796(6) 0.0346(4) Uani 1 1 d . . . . .
H15 H 0.338240 0.751958 0.468469 0.042 Uiso 1 1 calc R U . . .
C16 C 0.36686(6) 0.69592(8) 0.52070(6) 0.0295(4) Uani 1 1 d . . . . .
H16 H 0.395803 0.706014 0.523744 0.035 Uiso 1 1 calc R U . . .
C17 C 0.40929(6) 0.55642(7) 0.64931(6) 0.0259(4) Uani 1 1 d . . . . .
H17 H 0.428552 0.588889 0.666310 0.031 Uiso 1 1 calc R U . . .
C19 C 0.47463(5) 0.61711(7) 0.60960(6) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.488138 0.641200 0.591552 0.030 Uiso 1 1 calc R U . . .
H19B H 0.472792 0.641016 0.635428 0.030 Uiso 1 1 calc R U . . .
C22 C 0.56563(6) 0.54829(8) 0.61213(6) 0.0284(4) Uani 1 1 d . . . . .
C23 C 0.61463(6) 0.55987(8) 0.63169(6) 0.0314(4) Uani 1 1 d . . . . .
H23A H 0.629229 0.535747 0.614724 0.038 Uiso 1 1 calc R U . . .
H23B H 0.620082 0.601714 0.626715 0.038 Uiso 1 1 calc R U . . .
C24 C 0.63456(6) 0.54617(9) 0.68208(6) 0.0327(4) Uani 1 1 d . . . . .
H24A H 0.665632 0.556803 0.692987 0.039 Uiso 1 1 calc R U . . .
H24B H 0.632083 0.503575 0.687323 0.039 Uiso 1 1 calc R U . . .
C25 C 0.61087(6) 0.58122(8) 0.70791(6) 0.0311(4) Uani 1 1 d . . . . .
H25A H 0.615048 0.623703 0.703794 0.037 Uiso 1 1 calc R U . . .
H25B H 0.623720 0.572276 0.740808 0.037 Uiso 1 1 calc R U . . .
C26 C 0.56214(6) 0.56789(8) 0.69216(6) 0.0286(4) Uani 1 1 d . . . . .
C27 C 0.54872(6) 0.57768(9) 0.56539(6) 0.0335(4) Uani 1 1 d . . . . .
H27A H 0.553194 0.620268 0.568883 0.050 Uiso 1 1 calc R U . . .
H27B H 0.517757 0.569410 0.551279 0.050 Uiso 1 1 calc R U . . .
H27C H 0.564374 0.562215 0.546010 0.050 Uiso 1 1 calc R U . . .
C28 C 0.55394(6) 0.50578(9) 0.70737(6) 0.0359(4) Uani 1 1 d . . . . .
H28A H 0.574025 0.477884 0.701132 0.054 Uiso 1 1 calc R U . . .
H28B H 0.524101 0.493931 0.690560 0.054 Uiso 1 1 calc R U . . .
H28C H 0.558478 0.506035 0.740093 0.054 Uiso 1 1 calc R U . . .
C29 C 0.55603(6) 0.48200(8) 0.60640(7) 0.0355(4) Uani 1 1 d . . . . .
H29A H 0.563539 0.467229 0.580473 0.053 Uiso 1 1 calc R U . . .
H29B H 0.525186 0.475234 0.600917 0.053 Uiso 1 1 calc R U . . .
H29C H 0.573243 0.461305 0.634151 0.053 Uiso 1 1 calc R U . . .
C30 C 0.54062(6) 0.61271(9) 0.71436(6) 0.0354(4) Uani 1 1 d . . . . .
H30A H 0.555210 0.612338 0.747433 0.053 Uiso 1 1 calc R U . . .
H30B H 0.510055 0.602420 0.707372 0.053 Uiso 1 1 calc R U . . .
H30C H 0.542806 0.652049 0.702481 0.053 Uiso 1 1 calc R U . . .
C32 C 0.37023(6) 0.55426(8) 0.66444(6) 0.0268(4) Uani 1 1 d . . . . .
C33 C 0.34768(6) 0.60618(8) 0.66497(6) 0.0325(4) Uani 1 1 d . . . . .
H33 H 0.357489 0.642255 0.656534 0.039 Uiso 1 1 calc R U . . .
C34 C 0.31140(6) 0.60542(9) 0.67760(6) 0.0382(5) Uani 1 1 d . . . . .
H34 H 0.296473 0.641129 0.677939 0.046 Uiso 1 1 calc R U . . .
C35 C 0.29619(6) 0.55334(10) 0.68987(7) 0.0404(5) Uani 1 1 d . . . . .
H35 H 0.270702 0.552988 0.697898 0.048 Uiso 1 1 calc R U . . .
C36 C 0.31894(6) 0.50175(9) 0.69020(7) 0.0378(4) Uani 1 1 d . . . . .
H36 H 0.309260 0.465934 0.699186 0.045 Uiso 1 1 calc R U . . .
C37 C 0.35546(6) 0.50191(8) 0.67761(6) 0.0323(4) Uani 1 1 d . . . . .
H37 H 0.370633 0.466249 0.677897 0.039 Uiso 1 1 calc R U . . .
N1 N 0.39383(5) 0.63041(6) 0.58542(5) 0.0253(3) Uani 1 1 d . . . . .
N21 N 0.54547(4) 0.57963(6) 0.64221(5) 0.0251(3) Uani 1 1 d . . . . .
O18 O 0.43263(4) 0.50260(6) 0.66084(4) 0.0321(3) Uani 1 1 d . . . . .
O20 O 0.49953(4) 0.56489(5) 0.62591(4) 0.0257(3) Uani 1 1 d . . . . .
O31 O 0.43402(4) 0.59954(6) 0.50080(4) 0.0319(3) Uani 1 1 d . . . . .
C39 C 0.39113(5) 0.69857(7) 0.32481(6) 0.0242(3) Uani 1 1 d . . . . .
C40 C 0.36122(5) 0.65419(7) 0.33453(6) 0.0255(4) Uani 1 1 d . . . . .
C41 C 0.32430(6) 0.62748(8) 0.30509(6) 0.0299(4) Uani 1 1 d . . . . .
H41 H 0.316407 0.632619 0.273085 0.036 Uiso 1 1 calc R U . . .
C42 C 0.29909(6) 0.59301(9) 0.32338(7) 0.0347(4) Uani 1 1 d . . . . .
H42 H 0.274055 0.573943 0.303576 0.042 Uiso 1 1 calc R U . . .
C43 C 0.31000(6) 0.58620(9) 0.36994(7) 0.0351(4) Uani 1 1 d . . . . .
H43 H 0.292171 0.563024 0.381820 0.042 Uiso 1 1 calc R U . . .
C44 C 0.34673(6) 0.61288(8) 0.39946(6) 0.0310(4) Uani 1 1 d . . . . .
H44 H 0.354028 0.608647 0.431488 0.037 Uiso 1 1 calc R U . . .
C45 C 0.37266(5) 0.64592(7) 0.38134(6) 0.0258(4) Uani 1 1 d . . . . .
C46 C 0.41471(6) 0.67673(8) 0.40660(6) 0.0261(4) Uani 1 1 d . . . . .
H46 H 0.437857 0.645993 0.415442 0.031 Uiso 1 1 calc R U . . .
C47 C 0.42346(5) 0.71576(7) 0.37062(5) 0.0245(3) Uani 1 1 d . . . . .
C48 C 0.35630(6) 0.77965(7) 0.35789(6) 0.0266(4) Uani 1 1 d . . . . .
C49 C 0.31318(6) 0.77238(8) 0.33145(6) 0.0312(4) Uani 1 1 d . . . . .
H49 H 0.305710 0.748743 0.304792 0.037 Uiso 1 1 calc R U . . .
C50 C 0.28107(6) 0.79942(9) 0.34381(7) 0.0368(4) Uani 1 1 d . . . . .
H50 H 0.251606 0.793962 0.325638 0.044 Uiso 1 1 calc R U . . .
C51 C 0.29134(7) 0.83453(9) 0.38249(7) 0.0407(5) Uani 1 1 d . . . . .
H51 H 0.269104 0.852683 0.390984 0.049 Uiso 1 1 calc R U . . .
C52 C 0.33418(7) 0.84265(8) 0.40836(7) 0.0374(4) Uani 1 1 d . . . . .
H52 H 0.341486 0.866708 0.434788 0.045 Uiso 1 1 calc R U . . .
C53 C 0.36681(6) 0.81598(8) 0.39615(6) 0.0313(4) Uani 1 1 d . . . . .
H53 H 0.396282 0.822479 0.413857 0.038 Uiso 1 1 calc R U . . .
C54 C 0.46872(5) 0.73722(7) 0.37855(6) 0.0257(4) Uani 1 1 d . . . . .
H54A H 0.468574 0.767207 0.355472 0.031 Uiso 1 1 calc R U . . .
H54B H 0.480572 0.755438 0.409081 0.031 Uiso 1 1 calc R U . . .
C57 C 0.56354(6) 0.67315(8) 0.43248(6) 0.0283(4) Uani 1 1 d . . . . .
C58 C 0.61126(6) 0.69210(9) 0.44715(6) 0.0320(4) Uani 1 1 d . . . . .
H58A H 0.613671 0.733121 0.458378 0.038 Uiso 1 1 calc R U . . .
H58B H 0.628347 0.666911 0.472788 0.038 Uiso 1 1 calc R U . . .
C59 C 0.63080(6) 0.68839(9) 0.40932(6) 0.0328(4) Uani 1 1 d . . . . .
H59A H 0.631817 0.646886 0.400140 0.039 Uiso 1 1 calc R U . . .
H59B H 0.660725 0.703948 0.420253 0.039 Uiso 1 1 calc R U . . .
C60 C 0.60308(6) 0.72432(8) 0.36880(6) 0.0296(4) Uani 1 1 d . . . . .
H60A H 0.615439 0.721322 0.343953 0.036 Uiso 1 1 calc R U . . .
H60B H 0.604165 0.766171 0.377880 0.036 Uiso 1 1 calc R U . . .
C61 C 0.55570(6) 0.70428(8) 0.35082(6) 0.0263(4) Uani 1 1 d . . . . .
C62 C 0.53012(6) 0.74979(8) 0.31594(6) 0.0315(4) Uani 1 1 d . . . . .
H62A H 0.543469 0.754705 0.292365 0.047 Uiso 1 1 calc R U . . .
H62B H 0.530325 0.787495 0.331236 0.047 Uiso 1 1 calc R U . . .
H62C H 0.500201 0.736297 0.301888 0.047 Uiso 1 1 calc R U . . .
C63 C 0.54558(6) 0.69221(9) 0.46980(6) 0.0344(4) Uani 1 1 d . . . . .
H63A H 0.563414 0.675367 0.499017 0.052 Uiso 1 1 calc R U . . .
H63B H 0.515728 0.678245 0.462216 0.052 Uiso 1 1 calc R U . . .
H63C H 0.546126 0.735216 0.472017 0.052 Uiso 1 1 calc R U . . .
C64 C 0.55907(6) 0.60605(8) 0.42732(7) 0.0347(4) Uani 1 1 d . . . . .
H64A H 0.577543 0.591656 0.410543 0.052 Uiso 1 1 calc R U . . .
H64B H 0.528857 0.595908 0.410574 0.052 Uiso 1 1 calc R U . . .
H64C H 0.567973 0.587771 0.457535 0.052 Uiso 1 1 calc R U . . .
C65 C 0.55096(6) 0.64433(8) 0.32700(6) 0.0308(4) Uani 1 1 d . . . . .
H65A H 0.554143 0.649265 0.297051 0.046 Uiso 1 1 calc R U . . .
H65B H 0.522336 0.627929 0.323213 0.046 Uiso 1 1 calc R U . . .
H65C H 0.573385 0.617530 0.345523 0.046 Uiso 1 1 calc R U . . .
C66 C 0.40392(6) 0.69736(8) 0.28246(6) 0.0264(4) Uani 1 1 d . . . . .
H66 H 0.423560 0.731430 0.283715 0.032 Uiso 1 1 calc R U . . .
C69 C 0.36492(6) 0.70249(8) 0.23931(6) 0.0264(4) Uani 1 1 d . . . . .
C70 C 0.34194(6) 0.75509(8) 0.23035(6) 0.0290(4) Uani 1 1 d . . . . .
H70 H 0.351797 0.787839 0.250043 0.035 Uiso 1 1 calc R U . . .
C71 C 0.30459(6) 0.75969(9) 0.19261(6) 0.0326(4) Uani 1 1 d . . . . .
H71 H 0.288789 0.795531 0.186860 0.039 Uiso 1 1 calc R U . . .
C72 C 0.29012(6) 0.71254(9) 0.16325(6) 0.0354(4) Uani 1 1 d . . . . .
H72 H 0.264276 0.715730 0.137756 0.042 Uiso 1 1 calc R U . . .
C73 C 0.31374(6) 0.66060(9) 0.17143(6) 0.0347(4) Uani 1 1 d . . . . .
H73 H 0.304474 0.628415 0.151030 0.042 Uiso 1 1 calc R U . . .
C74 C 0.35086(6) 0.65561(8) 0.20934(6) 0.0308(4) Uani 1 1 d . . . . .
H74 H 0.366787 0.619871 0.214866 0.037 Uiso 1 1 calc R U . . .
N38 N 0.39008(4) 0.75724(6) 0.34410(5) 0.0252(3) Uani 1 1 d . . . . .
N56 N 0.54009(4) 0.70780(6) 0.39068(5) 0.0246(3) Uani 1 1 d . . . . .
O55 O 0.49499(4) 0.68824(5) 0.37535(4) 0.0250(2) Uani 1 1 d . . . . .
O67 O 0.42676(4) 0.64465(6) 0.28116(4) 0.0333(3) Uani 1 1 d . . . . .
O68 O 0.41554(4) 0.70614(6) 0.44759(4) 0.0308(3) Uani 1 1 d . . . . .
C76 C 0.15178(6) 0.41449(8) 0.37626(6) 0.0298(4) Uani 1 1 d . . . . .
C77 C 0.18770(6) 0.46107(8) 0.39285(6) 0.0324(4) Uani 1 1 d . . . . .
H77 H 0.181811 0.491265 0.368186 0.039 Uiso 1 1 calc R U . . .
C78 C 0.17912(6) 0.49029(8) 0.43249(6) 0.0317(4) Uani 1 1 d . . . . .
C79 C 0.20652(7) 0.52653(9) 0.46538(7) 0.0394(5) Uani 1 1 d . . . . .
H79 H 0.234494 0.536266 0.464790 0.047 Uiso 1 1 calc R U . . .
C80 C 0.19183(8) 0.54829(10) 0.49938(7) 0.0468(5) Uani 1 1 d . . . . .
H80 H 0.210164 0.572966 0.522437 0.056 Uiso 1 1 calc R U . . .
C81 C 0.15122(8) 0.53460(10) 0.50006(7) 0.0468(5) Uani 1 1 d . . . . .
H81 H 0.141773 0.550403 0.523336 0.056 Uiso 1 1 calc R U . . .
C82 C 0.12370(7) 0.49788(9) 0.46710(7) 0.0386(4) Uani 1 1 d . . . . .
H82 H 0.095684 0.488392 0.467669 0.046 Uiso 1 1 calc R U . . .
C83 C 0.13835(6) 0.47550(8) 0.43336(6) 0.0317(4) Uani 1 1 d . . . . .
C84 C 0.11853(6) 0.42860(7) 0.39846(6) 0.0292(4) Uani 1 1 d . . . . .
C85 C 0.17409(6) 0.35769(8) 0.45077(6) 0.0304(4) Uani 1 1 d . . . . .
C86 C 0.21334(6) 0.33453(9) 0.45190(6) 0.0355(4) Uani 1 1 d . . . . .
H86 H 0.219081 0.328647 0.424299 0.043 Uiso 1 1 calc R U . . .
C87 C 0.24440(7) 0.31984(9) 0.49307(7) 0.0411(5) Uani 1 1 d . . . . .
H87 H 0.271614 0.304828 0.493696 0.049 Uiso 1 1 calc R U . . .
C88 C 0.23588(7) 0.32697(10) 0.53313(7) 0.0442(5) Uani 1 1 d . . . . .
H88 H 0.257663 0.318566 0.561452 0.053 Uiso 1 1 calc R U . . .
C89 C 0.19581(7) 0.34628(10) 0.53210(7) 0.0420(5) Uani 1 1 d . . . . .
H89 H 0.189463 0.348833 0.559616 0.050 Uiso 1 1 calc R U . . .
C90 C 0.16440(7) 0.36214(9) 0.49092(6) 0.0365(4) Uani 1 1 d . . . . .
H90 H 0.136824 0.375773 0.490263 0.044 Uiso 1 1 calc R U . . .
C91 C 0.07079(6) 0.42577(8) 0.37118(6) 0.0325(4) Uani 1 1 d . . . . .
H91 H 0.065115 0.388632 0.352940 0.039 Uiso 1 1 calc R U . . .
C93 C 0.14135(6) 0.39136(8) 0.32871(6) 0.0306(4) Uani 1 1 d . . . . .
H93A H 0.167432 0.373498 0.324874 0.037 Uiso 1 1 calc R U . . .
H93B H 0.118561 0.360859 0.322556 0.037 Uiso 1 1 calc R U . . .
C96 C 0.15795(6) 0.45697(8) 0.24045(6) 0.0337(4) Uani 1 1 d . . . . .
C97 C 0.15435(6) 0.44016(9) 0.19157(6) 0.0349(4) Uani 1 1 d . . . . .
H97A H 0.173766 0.465854 0.181494 0.042 Uiso 1 1 calc R U . . .
H97B H 0.164362 0.399111 0.191405 0.042 Uiso 1 1 calc R U . . .
C98 C 0.10862(7) 0.44553(8) 0.15790(6) 0.0351(4) Uani 1 1 d . . . . .
H98A H 0.099062 0.487063 0.155692 0.042 Uiso 1 1 calc R U . . .
H98B H 0.107830 0.432457 0.127339 0.042 Uiso 1 1 calc R U . . .
C99 C 0.07872(6) 0.40760(8) 0.17419(6) 0.0332(4) Uani 1 1 d . . . . .
H99A H 0.087652 0.365962 0.174527 0.040 Uiso 1 1 calc R U . . .
H99B H 0.048878 0.411121 0.152362 0.040 Uiso 1 1 calc R U . . .
C100 C 0.07886(6) 0.42459(8) 0.22196(6) 0.0312(4) Uani 1 1 d . . . . .
C101 C 0.20263(7) 0.43785(10) 0.27206(7) 0.0411(5) Uani 1 1 d . . . . .
H10A H 0.205221 0.395002 0.270732 0.062 Uiso 1 1 calc R U . . .
H10B H 0.206308 0.449764 0.303348 0.062 Uiso 1 1 calc R U . . .
H10C H 0.225016 0.456525 0.262345 0.062 Uiso 1 1 calc R U . . .
C102 C 0.05603(7) 0.48410(9) 0.22088(7) 0.0375(4) Uani 1 1 d . . . . .
H10D H 0.066467 0.512552 0.203347 0.056 Uiso 1 1 calc R U . . .
H10E H 0.062390 0.498580 0.252061 0.056 Uiso 1 1 calc R U . . .
H10F H 0.024701 0.478993 0.206542 0.056 Uiso 1 1 calc R U . . .
C103 C 0.15369(8) 0.52375(9) 0.24503(7) 0.0433(5) Uani 1 1 d . . . . .
H10G H 0.181002 0.542839 0.246820 0.065 Uiso 1 1 calc R U . . .
H10H H 0.146989 0.532337 0.272745 0.065 Uiso 1 1 calc R U . . .
H10I H 0.130382 0.538682 0.218463 0.065 Uiso 1 1 calc R U . . .
C104 C 0.05402(6) 0.37742(9) 0.23788(7) 0.0363(4) Uani 1 1 d . . . . .
H10J H 0.024959 0.373176 0.215377 0.055 Uiso 1 1 calc R U . . .
H10K H 0.051709 0.388934 0.267272 0.055 Uiso 1 1 calc R U . . .
H10L H 0.069438 0.339868 0.241201 0.055 Uiso 1 1 calc R U . . .
C106 C 0.04214(6) 0.42651(8) 0.40014(6) 0.0314(4) Uani 1 1 d . . . . .
C107 C 0.03991(6) 0.37697(9) 0.42547(7) 0.0364(4) Uani 1 1 d . . . . .
H107 H 0.055080 0.342277 0.422948 0.044 Uiso 1 1 calc R U . . .
C108 C 0.01580(7) 0.37788(9) 0.45425(7) 0.0420(5) Uani 1 1 d . . . . .
H108 H 0.014812 0.344018 0.471729 0.050 Uiso 1 1 calc R U . . .
C109 C -0.00703(7) 0.42813(9) 0.45776(7) 0.0411(5) Uani 1 1 d . . . . .
H109 H -0.023525 0.428750 0.477641 0.049 Uiso 1 1 calc R U . . .
C110 C -0.00556(7) 0.47737(9) 0.43201(7) 0.0383(4) Uani 1 1 d . . . . .
H110 H -0.021278 0.511709 0.434109 0.046 Uiso 1 1 calc R U . . .
C111 C 0.01868(6) 0.47665(9) 0.40333(6) 0.0351(4) Uani 1 1 d . . . . .
H111 H 0.019401 0.510442 0.385670 0.042 Uiso 1 1 calc R U . . .
N75 N 0.14263(5) 0.37244(7) 0.40797(5) 0.0302(3) Uani 1 1 d . . . . .
N95 N 0.12499(5) 0.42096(6) 0.25233(5) 0.0290(3) Uani 1 1 d . . . . .
O92 O 0.05986(5) 0.47428(6) 0.34052(4) 0.0389(3) Uani 1 1 d . . . . .
O94 O 0.12661(4) 0.43955(5) 0.29788(4) 0.0303(3) Uani 1 1 d . . . . .
O105 O 0.23091(4) 0.44123(7) 0.40150(5) 0.0398(3) Uani 1 1 d . . . . .
C113 C 0.11394(6) 0.69595(7) 0.17883(6) 0.0262(4) Uani 1 1 d . . . . .
C114 C 0.13749(6) 0.64959(8) 0.16154(6) 0.0282(4) Uani 1 1 d . . . . .
C115 C 0.12243(6) 0.61368(8) 0.12334(6) 0.0327(4) Uani 1 1 d . . . . .
H115 H 0.092857 0.614475 0.104567 0.039 Uiso 1 1 calc R U . . .
C116 C 0.15181(7) 0.57639(9) 0.11322(7) 0.0379(4) Uani 1 1 d . . . . .
H116 H 0.141927 0.551331 0.087396 0.045 Uiso 1 1 calc R U . . .
C117 C 0.19499(7) 0.57527(9) 0.14008(7) 0.0384(5) Uani 1 1 d . . . . .
H117 H 0.214504 0.549954 0.132365 0.046 Uiso 1 1 calc R U . . .
C118 C 0.20995(6) 0.61111(8) 0.17836(7) 0.0342(4) Uani 1 1 d . . . . .
H118 H 0.239602 0.610677 0.196914 0.041 Uiso 1 1 calc R U . . .
C119 C 0.18070(6) 0.64751(8) 0.18892(6) 0.0290(4) Uani 1 1 d . . . . .
C120 C 0.18921(6) 0.68624(8) 0.23043(6) 0.0299(4) Uani 1 1 d . . . . .
H120 H 0.191376 0.659483 0.256565 0.036 Uiso 1 1 calc R U . . .
C121 C 0.14742(6) 0.72138(7) 0.22121(6) 0.0270(4) Uani 1 1 d . . . . .
C122 C 0.15380(6) 0.77655(8) 0.15172(6) 0.0269(4) Uani 1 1 d . . . . .
C123 C 0.14058(6) 0.76205(8) 0.10572(6) 0.0313(4) Uani 1 1 d . . . . .
H123 H 0.117541 0.734955 0.093458 0.038 Uiso 1 1 calc R U . . .
C124 C 0.16091(6) 0.78702(9) 0.07777(6) 0.0365(4) Uani 1 1 d . . . . .
H124 H 0.152203 0.776279 0.046526 0.044 Uiso 1 1 calc R U . . .
C125 C 0.19386(6) 0.82756(9) 0.09510(7) 0.0371(4) Uani 1 1 d . . . . .
H125 H 0.207646 0.844714 0.075776 0.045 Uiso 1 1 calc R U . . .
C126 C 0.20663(6) 0.84299(8) 0.14059(7) 0.0343(4) Uani 1 1 d . . . . .
H126 H 0.228964 0.871193 0.152429 0.041 Uiso 1 1 calc R U . . .
C127 C 0.18686(6) 0.81734(8) 0.16915(6) 0.0300(4) Uani 1 1 d . . . . .
H127 H 0.195946 0.827685 0.200482 0.036 Uiso 1 1 calc R U . . .
C128 C 0.13662(6) 0.74396(8) 0.26169(6) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.161439 0.765855 0.282645 0.033 Uiso 1 1 calc R U . . .
H12B H 0.111240 0.770497 0.251606 0.033 Uiso 1 1 calc R U . . .
C131 C 0.16391(6) 0.67691(8) 0.36287(6) 0.0329(4) Uani 1 1 d . . . . .
C132 C 0.16155(6) 0.68872(9) 0.41054(6) 0.0342(4) Uani 1 1 d . . . . .
H13A H 0.183598 0.664323 0.432976 0.041 Uiso 1 1 calc R U . . .
H13B H 0.168804 0.730487 0.418462 0.041 Uiso 1 1 calc R U . . .
C133 C 0.11757(7) 0.67568(9) 0.41440(6) 0.0358(4) Uani 1 1 d . . . . .
H13C H 0.117598 0.685612 0.445335 0.043 Uiso 1 1 calc R U . . .
H13D H 0.110704 0.633367 0.408902 0.043 Uiso 1 1 calc R U . . .
C134 C 0.08404(6) 0.71255(9) 0.37907(6) 0.0335(4) Uani 1 1 d . . . . .
H13E H 0.090858 0.754720 0.385589 0.040 Uiso 1 1 calc R U . . .
H13F H 0.055183 0.705085 0.381560 0.040 Uiso 1 1 calc R U . . .
C135 C 0.08236(6) 0.69910(9) 0.33027(6) 0.0336(4) Uani 1 1 d . . . . .
C136 C 0.20552(6) 0.70440(10) 0.36071(6) 0.0388(5) Uani 1 1 d . . . . .
H13G H 0.204798 0.746983 0.365267 0.058 Uiso 1 1 calc R U . . .
H13H H 0.208172 0.696483 0.330857 0.058 Uiso 1 1 calc R U . . .
H13I H 0.230368 0.687431 0.384622 0.058 Uiso 1 1 calc R U . . .
C137 C 0.06272(8) 0.63764(10) 0.31563(7) 0.0465(5) Uani 1 1 d . . . . .
H13J H 0.075485 0.609505 0.340320 0.070 Uiso 1 1 calc R U . . .
H13K H 0.068875 0.625091 0.288348 0.070 Uiso 1 1 calc R U . . .
H13L H 0.031337 0.639264 0.308902 0.070 Uiso 1 1 calc R U . . .
C138 C 0.16562(8) 0.61070(9) 0.35439(7) 0.0463(5) Uani 1 1 d . . . . .
H13M H 0.193584 0.594978 0.373692 0.069 Uiso 1 1 calc R U . . .
H13N H 0.162113 0.603863 0.322302 0.069 Uiso 1 1 calc R U . . .
H13O H 0.142253 0.590927 0.361746 0.069 Uiso 1 1 calc R U . . .
C139 C 0.05341(6) 0.74495(10) 0.29872(7) 0.0421(5) Uani 1 1 d . . . . .
H13P H 0.025096 0.745361 0.302885 0.063 Uiso 1 1 calc R U . . .
H13Q H 0.049687 0.735106 0.267021 0.063 Uiso 1 1 calc R U . . .
H13R H 0.066840 0.783845 0.305992 0.063 Uiso 1 1 calc R U . . .
C140 C 0.06705(6) 0.69010(8) 0.17554(6) 0.0277(4) Uani 1 1 d . . . . .
H140 H 0.059712 0.724359 0.191696 0.033 Uiso 1 1 calc R U . . .
C143 C 0.03542(6) 0.68938(8) 0.12722(6) 0.0281(4) Uani 1 1 d . . . . .
C144 C 0.02927(6) 0.74032(8) 0.10099(6) 0.0311(4) Uani 1 1 d . . . . .
H144 H 0.045322 0.774732 0.113424 0.037 Uiso 1 1 calc R U . . .
C145 C -0.00006(6) 0.74137(9) 0.05688(6) 0.0346(4) Uani 1 1 d . . . . .
H145 H -0.003766 0.776164 0.039111 0.042 Uiso 1 1 calc R U . . .
C146 C -0.02396(6) 0.69129(9) 0.03884(6) 0.0364(4) Uani 1 1 d . . . . .
H146 H -0.044226 0.691856 0.008758 0.044 Uiso 1 1 calc R U . . .
C147 C -0.01819(6) 0.64060(9) 0.06477(6) 0.0359(4) Uani 1 1 d . . . . .
H147 H -0.034649 0.606447 0.052456 0.043 Uiso 1 1 calc R U . . .
C148 C 0.01146(6) 0.63937(8) 0.10860(6) 0.0321(4) Uani 1 1 d . . . . .
H148 H 0.015465 0.604255 0.126047 0.039 Uiso 1 1 calc R U . . .
N112 N 0.13000(5) 0.75641(6) 0.17930(5) 0.0263(3) Uani 1 1 d . . . . .
N130 N 0.12702(5) 0.70912(6) 0.32939(5) 0.0280(3) Uani 1 1 d . . . . .
O129 O 0.12717(4) 0.69293(5) 0.28393(4) 0.0289(3) Uani 1 1 d . . . . .
O141 O 0.06165(4) 0.63775(6) 0.19828(5) 0.0338(3) Uani 1 1 d . . . . .
O142 O 0.22835(4) 0.71954(6) 0.24317(5) 0.0347(3) Uani 1 1 d . . . . .
H142 H 0.2304(8) 0.7324(12) 0.2186(9) 0.060(8) Uiso 1 1 d . . . . .
H68 H 0.3903(9) 0.7260(13) 0.4395(9) 0.073(9) Uiso 1 1 d . . . . .
H105 H 0.2392(11) 0.4226(16) 0.4312(12) 0.109(12) Uiso 1 1 d . . . . .
H92 H 0.0790(8) 0.4717(10) 0.3244(8) 0.050(7) Uiso 1 1 d . . . . .
H18 H 0.4575(8) 0.5069(10) 0.6534(8) 0.049(7) Uiso 1 1 d . . . . .
H141 H 0.0791(9) 0.6418(12) 0.2277(9) 0.066(8) Uiso 1 1 d . . . . .
H67 H 0.4515(9) 0.6456(12) 0.3062(9) 0.070(8) Uiso 1 1 d . . . . .
H31 H 0.4149(10) 0.6301(14) 0.4942(10) 0.078(9) Uiso 1 1 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
C2 C3 1.527(2) . ?
C2 C10 1.516(2) . ?
C2 C19 1.503(2) . ?
C2 N1 1.471(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.506(2) . ?
C3 O31 1.422(2) . ?
C4 C5 1.386(2) . ?
C4 C9 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 C10 1.507(2) . ?
C10 C17 1.514(2) . ?
C10 N1 1.469(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.393(2) . ?
C11 N1 1.416(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C32 1.508(2) . ?
C17 O18 1.424(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 O20 1.4339(19) . ?
C22 C23 1.538(2) . ?
C22 C27 1.528(2) . ?
C22 C29 1.538(3) . ?
C22 N21 1.497(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.537(2) . ?
C26 C28 1.542(3) . ?
C26 C30 1.531(3) . ?
C26 N21 1.491(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.396(2) . ?
C32 C37 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 0.9500 . ?
N21 O20 1.4586(17) . ?
O18 H18 0.93(2) . ?
O31 H31 0.91(3) . ?
C39 C40 1.507(2) . ?
C39 C47 1.516(2) . ?
C39 C66 1.514(2) . ?
C39 N38 1.468(2) . ?
C40 C41 1.390(2) . ?
C40 C45 1.392(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(2) . ?
C45 C46 1.511(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.531(2) . ?
C46 O68 1.434(2) . ?
C47 C54 1.502(2) . ?
C47 N38 1.471(2) . ?
C48 C49 1.387(3) . ?
C48 C53 1.395(2) . ?
C48 N38 1.412(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O55 1.4321(19) . ?
C57 C58 1.537(2) . ?
C57 C63 1.532(2) . ?
C57 C64 1.536(3) . ?
C57 N56 1.496(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.522(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.522(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.534(2) . ?
C61 C62 1.531(2) . ?
C61 C65 1.535(2) . ?
C61 N56 1.497(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C69 1.517(2) . ?
C66 O67 1.421(2) . ?
C69 C70 1.391(2) . ?
C69 C74 1.390(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(3) . ?
C74 H74 0.9500 . ?
N56 O55 1.4627(17) . ?
O67 H67 0.92(3) . ?
O68 H68 0.90(3) . ?
C76 C77 1.539(3) . ?
C76 C84 1.510(3) . ?
C76 C93 1.500(2) . ?
C76 N75 1.477(2) . ?
C77 H77 1.0000 . ?
C77 C78 1.510(3) . ?
C77 O105 1.424(2) . ?
C78 C79 1.385(3) . ?
C78 C83 1.389(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.375(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(3) . ?
C83 C84 1.506(2) . ?
C84 C91 1.511(3) . ?
C84 N75 1.479(2) . ?
C85 C86 1.381(3) . ?
C85 C90 1.395(3) . ?
C85 N75 1.425(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.378(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.397(3) . ?
C90 H90 0.9500 . ?
C91 H91 1.0000 . ?
C91 C106 1.506(3) . ?
C91 O92 1.424(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 O94 1.430(2) . ?
C96 C97 1.536(3) . ?
C96 C101 1.529(3) . ?
C96 C103 1.536(3) . ?
C96 N95 1.498(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.520(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.516(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.537(2) . ?
C100 C102 1.541(3) . ?
C100 C104 1.527(3) . ?
C100 N95 1.493(2) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C106 C107 1.391(3) . ?
C106 C111 1.398(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.381(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.388(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(3) . ?
C111 H111 0.9500 . ?
N95 O94 1.4652(18) . ?
O92 H92 0.93(2) . ?
O105 H105 0.97(4) . ?
C113 C114 1.509(2) . ?
C113 C121 1.520(2) . ?
C113 C140 1.513(2) . ?
C113 N112 1.471(2) . ?
C114 C115 1.390(3) . ?
C114 C119 1.388(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.397(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.382(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.391(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.388(3) . ?
C119 C120 1.512(2) . ?
C120 H120 1.0000 . ?
C120 C121 1.528(2) . ?
C120 O142 1.427(2) . ?
C121 C128 1.510(2) . ?
C121 N112 1.472(2) . ?
C122 C123 1.391(2) . ?
C122 C127 1.391(3) . ?
C122 N112 1.418(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.385(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.385(3) . ?
C125 H125 0.9500 . ?
C125 C126 1.382(3) . ?
C126 H126 0.9500 . ?
C126 C127 1.393(3) . ?
C127 H127 0.9500 . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C128 O129 1.438(2) . ?
C131 C132 1.537(2) . ?
C131 C136 1.523(3) . ?
C131 C138 1.533(3) . ?
C131 N130 1.497(2) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C132 C133 1.517(3) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C133 C134 1.520(3) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C134 C135 1.534(2) . ?
C135 C137 1.542(3) . ?
C135 C139 1.526(3) . ?
C135 N130 1.492(2) . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C139 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
C140 H140 1.0000 . ?
C140 C143 1.515(2) . ?
C140 O141 1.426(2) . ?
C143 C144 1.393(3) . ?
C143 C148 1.393(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.388(3) . ?
C145 H145 0.9500 . ?
C145 C146 1.390(3) . ?
C146 H146 0.9500 . ?
C146 C147 1.384(3) . ?
C147 H147 0.9500 . ?
C147 C148 1.386(3) . ?
C148 H148 0.9500 . ?
N130 O129 1.4659(17) . ?
O141 H141 0.91(3) . ?
O142 H142 0.84(3) . ?

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
C10 C2 C3 107.25(14) . . ?
C19 C2 C3 116.74(14) . . ?
C19 C2 C10 123.89(14) . . ?
N1 C2 C3 121.84(14) . . ?
N1 C2 C10 58.91(10) . . ?
N1 C2 C19 115.72(14) . . ?
C2 C3 H3 105.2 . . ?
C4 C3 C2 104.16(14) . . ?
C4 C3 H3 105.2 . . ?
O31 C3 C2 117.63(14) . . ?
O31 C3 H3 105.2 . . ?
O31 C3 C4 118.12(14) . . ?
C5 C4 C3 127.75(17) . . ?
C5 C4 C9 121.07(17) . . ?
C9 C4 C3 110.98(15) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.41(18) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.97(18) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.77(19) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.45(18) . . ?
C9 C8 H8 120.8 . . ?
C4 C9 C10 109.53(15) . . ?
C8 C9 C4 120.30(16) . . ?
C8 C9 C10 130.03(16) . . ?
C9 C10 C2 105.89(14) . . ?
C9 C10 C17 123.68(15) . . ?
C17 C10 C2 120.92(14) . . ?
N1 C10 C2 59.00(10) . . ?
N1 C10 C9 114.47(14) . . ?
N1 C10 C17 115.65(14) . . ?
C12 C11 C16 119.34(16) . . ?
C12 C11 N1 120.94(16) . . ?
C16 C11 N1 119.21(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.17(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.40(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.34(17) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.87(18) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.87(18) . . ?
C15 C16 H16 120.1 . . ?
C10 C17 H17 108.1 . . ?
C32 C17 C10 113.22(14) . . ?
C32 C17 H17 108.1 . . ?
O18 C17 C10 109.67(13) . . ?
O18 C17 H17 108.1 . . ?
O18 C17 C32 109.54(14) . . ?
C2 C19 H19A 110.4 . . ?
C2 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O20 C19 C2 106.42(13) . . ?
O20 C19 H19A 110.4 . . ?
O20 C19 H19B 110.4 . . ?
C27 C22 C23 107.42(15) . . ?
C27 C22 C29 108.87(15) . . ?
C29 C22 C23 111.08(15) . . ?
N21 C22 C23 107.03(13) . . ?
N21 C22 C27 107.09(14) . . ?
N21 C22 C29 115.03(15) . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.87(15) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C23 C24 C25 108.77(15) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.94(15) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 C28 110.65(15) . . ?
C30 C26 C25 108.21(15) . . ?
C30 C26 C28 108.43(15) . . ?
N21 C26 C25 105.98(14) . . ?
N21 C26 C28 116.40(15) . . ?
N21 C26 C30 106.86(14) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 C17 119.05(16) . . ?
C33 C32 C37 118.63(17) . . ?
C37 C32 C17 122.31(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.42(18) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.06(19) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.74(18) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.76(19) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.36(18) . . ?
C36 C37 H37 119.8 . . ?
C10 N1 C2 62.09(11) . . ?
C11 N1 C2 125.26(13) . . ?
C11 N1 C10 123.94(14) . . ?
C26 N21 C22 119.00(13) . . ?
O20 N21 C22 107.14(12) . . ?
O20 N21 C26 107.21(12) . . ?
C17 O18 H18 106.8(15) . . ?
C19 O20 N21 109.39(11) . . ?
C3 O31 H31 108.1(18) . . ?
C40 C39 C47 106.25(14) . . ?
C40 C39 C66 123.56(14) . . ?
C66 C39 C47 120.99(14) . . ?
N38 C39 C40 114.80(14) . . ?
N38 C39 C47 59.03(10) . . ?
N38 C39 C66 115.16(14) . . ?
C41 C40 C39 129.92(16) . . ?
C41 C40 C45 120.08(16) . . ?
C45 C40 C39 109.68(15) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.78(17) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.86(17) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.59(17) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.76(17) . . ?
C45 C44 H44 120.6 . . ?
C40 C45 C46 111.16(15) . . ?
C44 C45 C40 120.87(16) . . ?
C44 C45 C46 127.98(16) . . ?
C45 C46 H46 107.2 . . ?
C45 C46 C47 104.47(13) . . ?
C47 C46 H46 107.2 . . ?
O68 C46 C45 114.90(14) . . ?
O68 C46 H46 107.2 . . ?
O68 C46 C47 115.47(14) . . ?
C39 C47 C46 107.25(14) . . ?
C54 C47 C39 125.34(14) . . ?
C54 C47 C46 119.07(14) . . ?
N38 C47 C39 58.86(10) . . ?
N38 C47 C46 119.74(14) . . ?
N38 C47 C54 113.09(14) . . ?
C49 C48 C53 119.23(16) . . ?
C49 C48 N38 121.61(15) . . ?
C53 C48 N38 118.69(16) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.13(17) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.82(18) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.16(18) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.60(18) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.03(17) . . ?
C52 C53 H53 120.0 . . ?
C47 C54 H54A 109.9 . . ?
C47 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O55 C54 C47 108.71(13) . . ?
O55 C54 H54A 109.9 . . ?
O55 C54 H54B 109.9 . . ?
C63 C57 C58 107.93(15) . . ?
C63 C57 C64 108.24(15) . . ?
C64 C57 C58 111.18(15) . . ?
N56 C57 C58 106.60(14) . . ?
N56 C57 C63 107.21(14) . . ?
N56 C57 C64 115.39(14) . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 C57 113.95(15) . . ?
C59 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
C58 C59 C60 108.86(15) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C59 C60 C61 113.15(15) . . ?
H60A C60 H60B 107.8 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 C65 111.47(14) . . ?
C62 C61 C60 107.75(14) . . ?
C62 C61 C65 108.33(14) . . ?
N56 C61 C60 105.55(13) . . ?
N56 C61 C62 107.14(14) . . ?
N56 C61 C65 116.23(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 H64A 109.5 . . ?
C57 C64 H64B 109.5 . . ?
C57 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 . . ?
C39 C66 H66 108.4 . . ?
C39 C66 C69 111.92(14) . . ?
C69 C66 H66 108.4 . . ?
O67 C66 C39 110.08(13) . . ?
O67 C66 H66 108.4 . . ?
O67 C66 C69 109.59(14) . . ?
C70 C69 C66 118.86(15) . . ?
C74 C69 C66 121.81(16) . . ?
C74 C69 C70 119.30(16) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 119.96(17) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.68(18) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.37(17) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.13(18) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.51(18) . . ?
C73 C74 H74 119.7 . . ?
C39 N38 C47 62.11(11) . . ?
C48 N38 C39 125.56(14) . . ?
C48 N38 C47 124.94(13) . . ?
C57 N56 C61 118.41(13) . . ?
O55 N56 C57 106.98(12) . . ?
O55 N56 C61 107.65(12) . . ?
C54 O55 N56 107.88(11) . . ?
C66 O67 H67 106.2(18) . . ?
C46 O68 H68 104.1(18) . . ?
C84 C76 C77 106.82(15) . . ?
C93 C76 C77 117.91(15) . . ?
C93 C76 C84 124.57(16) . . ?
N75 C76 C77 121.71(15) . . ?
N75 C76 C84 59.34(11) . . ?
N75 C76 C93 113.85(15) . . ?
C76 C77 H77 106.6 . . ?
C78 C77 C76 104.22(15) . . ?
C78 C77 H77 106.6 . . ?
O105 C77 C76 116.52(16) . . ?
O105 C77 H77 106.6 . . ?
O105 C77 C78 115.57(15) . . ?
C79 C78 C77 127.90(18) . . ?
C79 C78 C83 121.29(18) . . ?
C83 C78 C77 110.80(16) . . ?
C78 C79 H79 121.0 . . ?
C78 C79 C80 118.0(2) . . ?
C80 C79 H79 121.0 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.04(19) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 119.5 . . ?
C80 C81 C82 120.98(19) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.3(2) . . ?
C83 C82 H82 120.9 . . ?
C78 C83 C82 120.40(17) . . ?
C78 C83 C84 110.01(16) . . ?
C82 C83 C84 129.07(18) . . ?
C76 C84 C91 120.31(15) . . ?
C83 C84 C76 106.18(15) . . ?
C83 C84 C91 123.42(16) . . ?
N75 C84 C76 59.22(11) . . ?
N75 C84 C83 113.25(15) . . ?
N75 C84 C91 117.34(15) . . ?
C86 C85 C90 119.78(17) . . ?
C86 C85 N75 119.30(16) . . ?
C90 C85 N75 120.73(17) . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.33(18) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(2) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 119.97(19) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.52(18) . . ?
C90 C89 H89 119.7 . . ?
C85 C90 C89 119.06(19) . . ?
C85 C90 H90 120.5 . . ?
C89 C90 H90 120.5 . . ?
C84 C91 H91 108.4 . . ?
C106 C91 C84 113.55(15) . . ?
C106 C91 H91 108.4 . . ?
O92 C91 C84 108.92(15) . . ?
O92 C91 H91 108.4 . . ?
O92 C91 C106 109.06(15) . . ?
C76 C93 H93A 110.1 . . ?
C76 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
O94 C93 C76 107.98(14) . . ?
O94 C93 H93A 110.1 . . ?
O94 C93 H93B 110.1 . . ?
C101 C96 C97 107.80(16) . . ?
C101 C96 C103 108.57(16) . . ?
C103 C96 C97 111.05(15) . . ?
N95 C96 C97 106.73(14) . . ?
N95 C96 C101 107.49(15) . . ?
N95 C96 C103 114.93(16) . . ?
C96 C97 H97A 108.9 . . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C96 113.19(16) . . ?
C98 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
C97 C98 H98A 109.9 . . ?
C97 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
C99 C98 C97 108.82(15) . . ?
C99 C98 H98A 109.9 . . ?
C99 C98 H98B 109.9 . . ?
C98 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
C98 C99 C100 112.94(15) . . ?
H99A C99 H99B 107.8 . . ?
C100 C99 H99A 109.0 . . ?
C100 C99 H99B 109.0 . . ?
C99 C100 C102 110.88(15) . . ?
C104 C100 C99 108.06(15) . . ?
C104 C100 C102 108.37(16) . . ?
N95 C100 C99 105.82(14) . . ?
N95 C100 C102 116.35(15) . . ?
N95 C100 C104 107.03(15) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C96 C103 H10G 109.5 . . ?
C96 C103 H10H 109.5 . . ?
C96 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C100 C104 H10J 109.5 . . ?
C100 C104 H10K 109.5 . . ?
C100 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C107 C106 C91 119.57(17) . . ?
C107 C106 C111 119.00(17) . . ?
C111 C106 C91 121.40(17) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 C106 120.48(18) . . ?
C108 C107 H107 119.8 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C109 120.29(19) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.2 . . ?
C110 C109 C108 119.54(18) . . ?
C110 C109 H109 120.2 . . ?
C109 C110 H110 119.9 . . ?
C111 C110 C109 120.27(19) . . ?
C111 C110 H110 119.9 . . ?
C106 C111 H111 119.8 . . ?
C110 C111 C106 120.39(18) . . ?
C110 C111 H111 119.8 . . ?
C76 N75 C84 61.44(11) . . ?
C85 N75 C76 122.19(15) . . ?
C85 N75 C84 124.13(14) . . ?
C100 N95 C96 118.34(14) . . ?
O94 N95 C96 106.72(13) . . ?
O94 N95 C100 107.31(13) . . ?
C91 O92 H92 104.6(15) . . ?
C93 O94 N95 108.92(12) . . ?
C77 O105 H105 105(2) . . ?
C114 C113 C121 105.62(14) . . ?
C114 C113 C140 123.03(15) . . ?
C140 C113 C121 120.89(14) . . ?
N112 C113 C114 115.60(14) . . ?
N112 C113 C121 58.93(10) . . ?
N112 C113 C140 115.82(14) . . ?
C115 C114 C113 129.71(17) . . ?
C119 C114 C113 110.09(15) . . ?
C119 C114 C115 120.13(17) . . ?
C114 C115 H115 120.8 . . ?
C114 C115 C116 118.45(18) . . ?
C116 C115 H115 120.8 . . ?
C115 C116 H116 119.4 . . ?
C117 C116 C115 121.25(18) . . ?
C117 C116 H116 119.4 . . ?
C116 C117 H117 119.9 . . ?
C116 C117 C118 120.20(18) . . ?
C118 C117 H117 119.9 . . ?
C117 C118 H118 120.7 . . ?
C119 C118 C117 118.69(18) . . ?
C119 C118 H118 120.7 . . ?
C114 C119 C120 111.29(15) . . ?
C118 C119 C114 121.26(17) . . ?
C118 C119 C120 127.37(17) . . ?
C119 C120 H120 106.6 . . ?
C119 C120 C121 104.35(14) . . ?
C121 C120 H120 106.6 . . ?
O142 C120 C119 115.93(15) . . ?
O142 C120 H120 106.6 . . ?
O142 C120 C121 116.18(15) . . ?
C113 C121 C120 107.75(14) . . ?
C128 C121 C113 123.48(15) . . ?
C128 C121 C120 117.91(14) . . ?
N112 C121 C113 58.85(10) . . ?
N112 C121 C120 120.39(14) . . ?
N112 C121 C128 115.31(14) . . ?
C123 C122 C127 119.52(16) . . ?
C123 C122 N112 120.27(16) . . ?
C127 C122 N112 119.63(15) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.14(18) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.36(18) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 120.1 . . ?
C126 C125 C124 119.80(17) . . ?
C126 C125 H125 120.1 . . ?
C125 C126 H126 119.9 . . ?
C125 C126 C127 120.24(18) . . ?
C127 C126 H126 119.9 . . ?
C122 C127 C126 119.92(17) . . ?
C122 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
C121 C128 H12A 110.5 . . ?
C121 C128 H12B 110.5 . . ?
H12A C128 H12B 108.7 . . ?
O129 C128 C121 106.11(13) . . ?
O129 C128 H12A 110.5 . . ?
O129 C128 H12B 110.5 . . ?
C136 C131 C132 107.94(15) . . ?
C136 C131 C138 108.07(17) . . ?
C138 C131 C132 110.80(15) . . ?
N130 C131 C132 107.27(15) . . ?
N130 C131 C136 107.14(15) . . ?
N130 C131 C138 115.35(16) . . ?
C131 C132 H13A 108.8 . . ?
C131 C132 H13B 108.8 . . ?
H13A C132 H13B 107.7 . . ?
C133 C132 C131 113.63(16) . . ?
C133 C132 H13A 108.8 . . ?
C133 C132 H13B 108.8 . . ?
C132 C133 H13C 110.1 . . ?
C132 C133 H13D 110.1 . . ?
C132 C133 C134 108.10(15) . . ?
H13C C133 H13D 108.4 . . ?
C134 C133 H13C 110.1 . . ?
C134 C133 H13D 110.1 . . ?
C133 C134 H13E 109.1 . . ?
C133 C134 H13F 109.1 . . ?
C133 C134 C135 112.61(16) . . ?
H13E C134 H13F 107.8 . . ?
C135 C134 H13E 109.1 . . ?
C135 C134 H13F 109.1 . . ?
C134 C135 C137 110.26(15) . . ?
C139 C135 C134 108.06(16) . . ?
C139 C135 C137 108.71(17) . . ?
N130 C135 C134 106.23(14) . . ?
N130 C135 C137 116.60(17) . . ?
N130 C135 C139 106.63(15) . . ?
C131 C136 H13G 109.5 . . ?
C131 C136 H13H 109.5 . . ?
C131 C136 H13I 109.5 . . ?
H13G C136 H13H 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C135 C137 H13J 109.5 . . ?
C135 C137 H13K 109.5 . . ?
C135 C137 H13L 109.5 . . ?
H13J C137 H13K 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C131 C138 H13M 109.5 . . ?
C131 C138 H13N 109.5 . . ?
C131 C138 H13O 109.5 . . ?
H13M C138 H13N 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C135 C139 H13P 109.5 . . ?
C135 C139 H13Q 109.5 . . ?
C135 C139 H13R 109.5 . . ?
H13P C139 H13Q 109.5 . . ?
H13P C139 H13R 109.5 . . ?
H13Q C139 H13R 109.5 . . ?
C113 C140 H140 108.0 . . ?
C113 C140 C143 114.17(14) . . ?
C143 C140 H140 108.0 . . ?
O141 C140 C113 109.45(14) . . ?
O141 C140 H140 108.0 . . ?
O141 C140 C143 109.09(14) . . ?
C144 C143 C140 119.36(16) . . ?
C144 C143 C148 118.95(17) . . ?
C148 C143 C140 121.67(16) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 C143 120.73(18) . . ?
C145 C144 H144 119.6 . . ?
C144 C145 H145 120.1 . . ?
C144 C145 C146 119.72(18) . . ?
C146 C145 H145 120.1 . . ?
C145 C146 H146 120.1 . . ?
C147 C146 C145 119.89(17) . . ?
C147 C146 H146 120.1 . . ?
C146 C147 H147 119.8 . . ?
C146 C147 C148 120.36(19) . . ?
C148 C147 H147 119.8 . . ?
C143 C148 H148 119.8 . . ?
C147 C148 C143 120.34(18) . . ?
C147 C148 H148 119.8 . . ?
C113 N112 C121 62.21(11) . . ?
C122 N112 C113 124.35(14) . . ?
C122 N112 C121 125.77(14) . . ?
C135 N130 C131 118.76(14) . . ?
O129 N130 C131 106.66(12) . . ?
O129 N130 C135 107.56(12) . . ?
C128 O129 N130 109.56(12) . . ?
C140 O141 H141 105.9(17) . . ?
C120 O142 H142 105.6(18) . . ?

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
C2 C3 C4 C5 170.12(17) . . . . ?
C2 C3 C4 C9 -15.01(18) . . . . ?
C2 C10 C17 C32 153.75(15) . . . . ?
C2 C10 C17 O18 -83.57(18) . . . . ?
C2 C10 N1 C11 115.53(17) . . . . ?
C2 C19 O20 N21 162.31(12) . . . . ?
C3 C2 C10 C9 -7.89(17) . . . . ?
C3 C2 C10 C17 139.54(15) . . . . ?
C3 C2 C10 N1 -117.24(14) . . . . ?
C3 C2 C19 O20 -66.90(17) . . . . ?
C3 C2 N1 C10 91.90(17) . . . . ?
C3 C2 N1 C11 -21.6(2) . . . . ?
C3 C4 C5 C6 172.82(17) . . . . ?
C3 C4 C9 C8 -173.32(16) . . . . ?
C3 C4 C9 C10 10.48(19) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C4 C9 C10 C2 -1.39(18) . . . . ?
C4 C9 C10 C17 -147.68(16) . . . . ?
C4 C9 C10 N1 61.30(19) . . . . ?
C5 C4 C9 C8 1.9(3) . . . . ?
C5 C4 C9 C10 -174.26(15) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 174.60(17) . . . . ?
C8 C9 C10 C2 -177.11(17) . . . . ?
C8 C9 C10 C17 36.6(3) . . . . ?
C8 C9 C10 N1 -114.4(2) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
C9 C10 C17 C32 -64.7(2) . . . . ?
C9 C10 C17 O18 57.9(2) . . . . ?
C9 C10 N1 C2 -94.45(16) . . . . ?
C9 C10 N1 C11 21.1(2) . . . . ?
C10 C2 C3 C4 13.53(17) . . . . ?
C10 C2 C3 O31 146.42(14) . . . . ?
C10 C2 C19 O20 70.70(19) . . . . ?
C10 C2 N1 C11 -113.54(18) . . . . ?
C10 C17 C32 C33 -70.1(2) . . . . ?
C10 C17 C32 C37 109.32(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
C12 C11 N1 C2 125.80(18) . . . . ?
C12 C11 N1 C10 48.2(2) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C16 C11 N1 C2 -62.5(2) . . . . ?
C16 C11 N1 C10 -140.11(16) . . . . ?
C17 C10 N1 C2 112.12(16) . . . . ?
C17 C10 N1 C11 -132.35(16) . . . . ?
C17 C32 C33 C34 178.54(16) . . . . ?
C17 C32 C37 C36 -178.48(16) . . . . ?
C19 C2 C3 C4 157.65(14) . . . . ?
C19 C2 C3 O31 -69.46(19) . . . . ?
C19 C2 C10 C9 -148.80(15) . . . . ?
C19 C2 C10 C17 -1.4(2) . . . . ?
C19 C2 C10 N1 101.85(17) . . . . ?
C19 C2 N1 C10 -115.62(16) . . . . ?
C19 C2 N1 C11 130.85(17) . . . . ?
C22 C23 C24 C25 -56.1(2) . . . . ?
C22 N21 O20 C19 -115.85(14) . . . . ?
C23 C22 N21 C26 -53.88(19) . . . . ?
C23 C22 N21 O20 -175.55(13) . . . . ?
C23 C24 C25 C26 58.5(2) . . . . ?
C24 C25 C26 C28 70.90(19) . . . . ?
C24 C25 C26 C30 -170.44(15) . . . . ?
C24 C25 C26 N21 -56.12(19) . . . . ?
C25 C26 N21 C22 55.97(19) . . . . ?
C25 C26 N21 O20 177.60(13) . . . . ?
C26 N21 O20 C19 115.34(14) . . . . ?
C27 C22 C23 C24 166.42(15) . . . . ?
C27 C22 N21 C26 -168.82(14) . . . . ?
C27 C22 N21 O20 69.51(16) . . . . ?
C28 C26 N21 C22 -67.5(2) . . . . ?
C28 C26 N21 O20 54.12(18) . . . . ?
C29 C22 C23 C24 -74.62(19) . . . . ?
C29 C22 N21 C26 70.05(19) . . . . ?
C29 C22 N21 O20 -51.61(18) . . . . ?
C30 C26 N21 C22 171.21(15) . . . . ?
C30 C26 N21 O20 -67.15(16) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C32 C37 C36 0.9(3) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C37 C32 C33 C34 -0.9(3) . . . . ?
N1 C2 C3 C4 -50.14(19) . . . . ?
N1 C2 C3 O31 82.8(2) . . . . ?
N1 C2 C10 C9 109.35(14) . . . . ?
N1 C2 C10 C17 -103.22(16) . . . . ?
N1 C2 C19 O20 139.17(14) . . . . ?
N1 C10 C17 C32 85.98(18) . . . . ?
N1 C10 C17 O18 -151.34(14) . . . . ?
N1 C11 C12 C13 173.01(16) . . . . ?
N1 C11 C16 C15 -173.37(16) . . . . ?
N21 C22 C23 C24 51.7(2) . . . . ?
O18 C17 C32 C33 167.17(15) . . . . ?
O18 C17 C32 C37 -13.4(2) . . . . ?
O31 C3 C4 C5 37.5(3) . . . . ?
O31 C3 C4 C9 -147.62(15) . . . . ?
C39 C40 C41 C42 -172.21(17) . . . . ?
C39 C40 C45 C44 171.69(16) . . . . ?
C39 C40 C45 C46 -8.30(19) . . . . ?
C39 C47 C54 O55 -74.65(19) . . . . ?
C39 C47 N38 C48 115.66(18) . . . . ?
C39 C66 C69 C70 67.5(2) . . . . ?
C39 C66 C69 C74 -110.54(18) . . . . ?
C40 C39 C47 C46 5.24(17) . . . . ?
C40 C39 C47 C54 152.79(15) . . . . ?
C40 C39 C47 N38 -109.55(14) . . . . ?
C40 C39 C66 C69 59.8(2) . . . . ?
C40 C39 C66 O67 -62.3(2) . . . . ?
C40 C39 N38 C47 94.71(15) . . . . ?
C40 C39 N38 C48 -20.0(2) . . . . ?
C40 C41 C42 C43 1.1(3) . . . . ?
C40 C45 C46 C47 11.26(18) . . . . ?
C40 C45 C46 O68 138.81(15) . . . . ?
C41 C40 C45 C44 -2.4(3) . . . . ?
C41 C40 C45 C46 177.59(15) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C40 2.6(3) . . . . ?
C43 C44 C45 C46 -177.45(17) . . . . ?
C44 C45 C46 C47 -168.73(17) . . . . ?
C44 C45 C46 O68 -41.2(2) . . . . ?
C45 C40 C41 C42 0.6(3) . . . . ?
C45 C46 C47 C39 -9.70(17) . . . . ?
C45 C46 C47 C54 -159.64(14) . . . . ?
C45 C46 C47 N38 53.80(18) . . . . ?
C46 C47 C54 O55 69.46(18) . . . . ?
C46 C47 N38 C39 -93.09(16) . . . . ?
C46 C47 N38 C48 22.6(2) . . . . ?
C47 C39 C40 C41 175.10(17) . . . . ?
C47 C39 C40 C45 1.75(18) . . . . ?
C47 C39 C66 C69 -157.97(15) . . . . ?
C47 C39 C66 O67 79.89(19) . . . . ?
C47 C39 N38 C48 -114.71(17) . . . . ?
C47 C54 O55 N56 -170.53(12) . . . . ?
C48 C49 C50 C51 0.5(3) . . . . ?
C49 C48 C53 C52 2.4(3) . . . . ?
C49 C48 N38 C39 -44.2(2) . . . . ?
C49 C48 N38 C47 -122.51(18) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C48 -1.3(3) . . . . ?
C53 C48 C49 C50 -2.0(3) . . . . ?
C53 C48 N38 C39 143.74(16) . . . . ?
C53 C48 N38 C47 65.4(2) . . . . ?
C54 C47 N38 C39 118.49(16) . . . . ?
C54 C47 N38 C48 -125.85(17) . . . . ?
C57 C58 C59 C60 55.3(2) . . . . ?
C57 N56 O55 C54 116.41(14) . . . . ?
C58 C57 N56 C61 55.93(19) . . . . ?
C58 C57 N56 O55 177.63(12) . . . . ?
C58 C59 C60 C61 -57.6(2) . . . . ?
C59 C60 C61 C62 170.65(15) . . . . ?
C59 C60 C61 C65 -70.61(19) . . . . ?
C59 C60 C61 N56 56.43(18) . . . . ?
C60 C61 N56 C57 -57.85(18) . . . . ?
C60 C61 N56 O55 -179.22(12) . . . . ?
C61 N56 O55 C54 -115.34(13) . . . . ?
C62 C61 N56 C57 -172.50(14) . . . . ?
C62 C61 N56 O55 66.14(16) . . . . ?
C63 C57 C58 C59 -167.29(16) . . . . ?
C63 C57 N56 C61 171.30(14) . . . . ?
C63 C57 N56 O55 -66.99(16) . . . . ?
C64 C57 C58 C59 74.15(19) . . . . ?
C64 C57 N56 C61 -68.04(19) . . . . ?
C64 C57 N56 O55 53.66(18) . . . . ?
C65 C61 N56 C57 66.25(19) . . . . ?
C65 C61 N56 O55 -55.11(17) . . . . ?
C66 C39 C40 C41 -38.1(3) . . . . ?
C66 C39 C40 C45 148.56(15) . . . . ?
C66 C39 C47 C46 -142.62(15) . . . . ?
C66 C39 C47 C54 4.9(2) . . . . ?
C66 C39 C47 N38 102.59(17) . . . . ?
C66 C39 N38 C47 -112.43(16) . . . . ?
C66 C39 N38 C48 132.86(16) . . . . ?
C66 C69 C70 C71 -175.97(16) . . . . ?
C66 C69 C74 C73 176.52(16) . . . . ?
C69 C70 C71 C72 -0.8(3) . . . . ?
C70 C69 C74 C73 -1.5(3) . . . . ?
C70 C71 C72 C73 -1.0(3) . . . . ?
C71 C72 C73 C74 1.7(3) . . . . ?
C72 C73 C74 C69 -0.4(3) . . . . ?
C74 C69 C70 C71 2.1(3) . . . . ?
N38 C39 C40 C41 112.2(2) . . . . ?
N38 C39 C40 C45 -61.14(18) . . . . ?
N38 C39 C47 C46 114.79(15) . . . . ?
N38 C39 C47 C54 -97.66(17) . . . . ?
N38 C39 C66 C69 -90.37(17) . . . . ?
N38 C39 C66 O67 147.49(14) . . . . ?
N38 C47 C54 O55 -141.89(13) . . . . ?
N38 C48 C49 C50 -174.04(17) . . . . ?
N38 C48 C53 C52 174.66(16) . . . . ?
N56 C57 C58 C59 -52.4(2) . . . . ?
O67 C66 C69 C70 -170.09(15) . . . . ?
O67 C66 C69 C74 11.9(2) . . . . ?
O68 C46 C47 C39 -136.89(14) . . . . ?
O68 C46 C47 C54 73.16(19) . . . . ?
O68 C46 C47 N38 -73.40(19) . . . . ?
C76 C77 C78 C79 165.47(18) . . . . ?
C76 C77 C78 C83 -13.5(2) . . . . ?
C76 C84 C91 C106 166.01(16) . . . . ?
C76 C84 C91 O92 -72.3(2) . . . . ?
C76 C84 N75 C85 111.33(18) . . . . ?
C76 C93 O94 N95 168.16(13) . . . . ?
C77 C76 C84 C83 -9.54(18) . . . . ?
C77 C76 C84 C91 136.95(16) . . . . ?
C77 C76 C84 N75 -117.33(16) . . . . ?
C77 C76 C93 O94 -61.7(2) . . . . ?
C77 C76 N75 C84 91.67(18) . . . . ?
C77 C76 N75 C85 -22.7(3) . . . . ?
C77 C78 C79 C80 -179.36(19) . . . . ?
C77 C78 C83 C82 -179.74(17) . . . . ?
C77 C78 C83 C84 7.9(2) . . . . ?
C78 C79 C80 C81 -0.5(3) . . . . ?
C78 C83 C84 C76 1.3(2) . . . . ?
C78 C83 C84 C91 -143.89(17) . . . . ?
C78 C83 C84 N75 64.2(2) . . . . ?
C79 C78 C83 C82 1.2(3) . . . . ?
C79 C78 C83 C84 -171.16(17) . . . . ?
C79 C80 C81 C82 0.9(4) . . . . ?
C80 C81 C82 C83 -0.2(3) . . . . ?
C81 C82 C83 C78 -0.9(3) . . . . ?
C81 C82 C83 C84 169.92(19) . . . . ?
C82 C83 C84 C76 -170.28(19) . . . . ?
C82 C83 C84 C91 44.5(3) . . . . ?
C82 C83 C84 N75 -107.4(2) . . . . ?
C83 C78 C79 C80 -0.5(3) . . . . ?
C83 C84 C91 C106 -53.4(2) . . . . ?
C83 C84 C91 O92 68.3(2) . . . . ?
C83 C84 N75 C76 -95.57(17) . . . . ?
C83 C84 N75 C85 15.8(2) . . . . ?
C84 C76 C77 C78 13.70(18) . . . . ?
C84 C76 C77 O105 142.31(16) . . . . ?
C84 C76 C93 O94 78.0(2) . . . . ?
C84 C76 N75 C85 -114.34(18) . . . . ?
C84 C91 C106 C107 -72.5(2) . . . . ?
C84 C91 C106 C111 105.4(2) . . . . ?
C85 C86 C87 C88 1.5(3) . . . . ?
C86 C85 C90 C89 3.8(3) . . . . ?
C86 C85 N75 C76 -57.7(2) . . . . ?
C86 C85 N75 C84 -132.89(18) . . . . ?
C86 C87 C88 C89 2.8(3) . . . . ?
C87 C88 C89 C90 -3.9(3) . . . . ?
C88 C89 C90 C85 0.5(3) . . . . ?
C90 C85 C86 C87 -4.9(3) . . . . ?
C90 C85 N75 C76 127.25(19) . . . . ?
C90 C85 N75 C84 52.1(2) . . . . ?
C91 C84 N75 C76 110.69(17) . . . . ?
C91 C84 N75 C85 -137.98(17) . . . . ?
C91 C106 C107 C108 176.26(18) . . . . ?
C91 C106 C111 C110 -176.49(18) . . . . ?
C93 C76 C77 C78 159.89(15) . . . . ?
C93 C76 C77 O105 -71.5(2) . . . . ?
C93 C76 C84 C83 -152.87(16) . . . . ?
C93 C76 C84 C91 -6.4(3) . . . . ?
C93 C76 C84 N75 99.34(19) . . . . ?
C93 C76 N75 C84 -117.34(18) . . . . ?
C93 C76 N75 C85 128.32(17) . . . . ?
C96 C97 C98 C99 -56.9(2) . . . . ?
C96 N95 O94 C93 -114.96(15) . . . . ?
C97 C96 N95 C100 -55.7(2) . . . . ?
C97 C96 N95 O94 -176.67(14) . . . . ?
C97 C98 C99 C100 58.5(2) . . . . ?
C98 C99 C100 C102 70.9(2) . . . . ?
C98 C99 C100 C104 -170.46(16) . . . . ?
C98 C99 C100 N95 -56.10(19) . . . . ?
C99 C100 N95 C96 56.76(19) . . . . ?
C99 C100 N95 O94 177.46(13) . . . . ?
C100 N95 O94 C93 117.25(15) . . . . ?
C101 C96 C97 C98 168.56(16) . . . . ?
C101 C96 N95 C100 -171.11(15) . . . . ?
C101 C96 N95 O94 67.90(17) . . . . ?
C102 C100 N95 C96 -66.9(2) . . . . ?
C102 C100 N95 O94 53.83(19) . . . . ?
C103 C96 C97 C98 -72.6(2) . . . . ?
C103 C96 N95 C100 67.9(2) . . . . ?
C103 C96 N95 O94 -53.08(19) . . . . ?
C104 C100 N95 C96 171.84(15) . . . . ?
C104 C100 N95 O94 -67.47(16) . . . . ?
C106 C107 C108 C109 0.9(3) . . . . ?
C107 C106 C111 C110 1.5(3) . . . . ?
C107 C108 C109 C110 0.2(3) . . . . ?
C108 C109 C110 C111 -0.5(3) . . . . ?
C109 C110 C111 C106 -0.4(3) . . . . ?
C111 C106 C107 C108 -1.7(3) . . . . ?
N75 C76 C77 C78 -50.2(2) . . . . ?
N75 C76 C77 O105 78.4(2) . . . . ?
N75 C76 C84 C83 107.79(15) . . . . ?
N75 C76 C84 C91 -105.72(17) . . . . ?
N75 C76 C93 O94 146.11(15) . . . . ?
N75 C84 C91 C106 97.43(19) . . . . ?
N75 C84 C91 O92 -140.84(15) . . . . ?
N75 C85 C86 C87 -179.97(18) . . . . ?
N75 C85 C90 C89 178.85(17) . . . . ?
N95 C96 C97 C98 53.3(2) . . . . ?
O92 C91 C106 C107 165.86(16) . . . . ?
O92 C91 C106 C111 -16.2(2) . . . . ?
O105 C77 C78 C79 36.3(3) . . . . ?
O105 C77 C78 C83 -142.65(16) . . . . ?
C113 C114 C115 C116 176.10(17) . . . . ?
C113 C114 C119 C118 -175.61(16) . . . . ?
C113 C114 C119 C120 7.3(2) . . . . ?
C113 C121 C128 O129 71.77(19) . . . . ?
C113 C121 N112 C122 -113.98(18) . . . . ?
C113 C140 C143 C144 -68.5(2) . . . . ?
C113 C140 C143 C148 113.01(19) . . . . ?
C114 C113 C121 C120 -4.48(17) . . . . ?
C114 C113 C121 C128 -147.70(16) . . . . ?
C114 C113 C121 N112 110.81(14) . . . . ?
C114 C113 C140 C143 -64.9(2) . . . . ?
C114 C113 C140 O141 57.7(2) . . . . ?
C114 C113 N112 C121 -93.43(16) . . . . ?
C114 C113 N112 C122 22.7(2) . . . . ?
C114 C115 C116 C117 -0.6(3) . . . . ?
C114 C119 C120 C121 -9.80(19) . . . . ?
C114 C119 C120 O142 -138.91(16) . . . . ?
C115 C114 C119 C118 1.7(3) . . . . ?
C115 C114 C119 C120 -175.34(16) . . . . ?
C115 C116 C117 C118 0.8(3) . . . . ?
C116 C117 C118 C119 0.2(3) . . . . ?
C117 C118 C119 C114 -1.5(3) . . . . ?
C117 C118 C119 C120 175.07(17) . . . . ?
C118 C119 C120 C121 173.34(17) . . . . ?
C118 C119 C120 O142 44.2(3) . . . . ?
C119 C114 C115 C116 -0.7(3) . . . . ?
C119 C120 C121 C113 8.40(18) . . . . ?
C119 C120 C121 C128 153.99(15) . . . . ?
C119 C120 C121 N112 -55.38(19) . . . . ?
C120 C121 C128 O129 -68.05(19) . . . . ?
C120 C121 N112 C113 93.35(17) . . . . ?
C120 C121 N112 C122 -20.6(2) . . . . ?
C121 C113 C114 C115 -178.65(17) . . . . ?
C121 C113 C114 C119 -1.63(19) . . . . ?
C121 C113 C140 C143 155.32(15) . . . . ?
C121 C113 C140 O141 -82.09(19) . . . . ?
C121 C113 N112 C122 116.11(18) . . . . ?
C121 C128 O129 N130 165.89(13) . . . . ?
C122 C123 C124 C125 -1.5(3) . . . . ?
C123 C122 C127 C126 -0.4(3) . . . . ?
C123 C122 N112 C113 45.1(2) . . . . ?
C123 C122 N112 C121 123.39(18) . . . . ?
C123 C124 C125 C126 0.3(3) . . . . ?
C124 C125 C126 C127 0.8(3) . . . . ?
C125 C126 C127 C122 -0.8(3) . . . . ?
C127 C122 C123 C124 1.5(3) . . . . ?
C127 C122 N112 C113 -143.62(16) . . . . ?
C127 C122 N112 C121 -65.4(2) . . . . ?
C128 C121 N112 C113 -115.29(17) . . . . ?
C128 C121 N112 C122 130.73(17) . . . . ?
C131 C132 C133 C134 -57.4(2) . . . . ?
C131 N130 O129 C128 -114.92(15) . . . . ?
C132 C131 N130 C135 -53.1(2) . . . . ?
C132 C131 N130 O129 -174.66(14) . . . . ?
C132 C133 C134 C135 59.8(2) . . . . ?
C133 C134 C135 C137 70.4(2) . . . . ?
C133 C134 C135 C139 -170.87(16) . . . . ?
C133 C134 C135 N130 -56.8(2) . . . . ?
C134 C135 N130 C131 55.3(2) . . . . ?
C134 C135 N130 O129 176.39(13) . . . . ?
C135 N130 O129 C128 116.66(15) . . . . ?
C136 C131 C132 C133 167.41(16) . . . . ?
C136 C131 N130 C135 -168.78(15) . . . . ?
C136 C131 N130 O129 69.65(16) . . . . ?
C137 C135 N130 C131 -68.0(2) . . . . ?
C137 C135 N130 O129 53.07(19) . . . . ?
C138 C131 C132 C133 -74.5(2) . . . . ?
C138 C131 N130 C135 70.9(2) . . . . ?
C138 C131 N130 O129 -50.7(2) . . . . ?
C139 C135 N130 C131 170.36(15) . . . . ?
C139 C135 N130 O129 -68.53(17) . . . . ?
C140 C113 C114 C115 36.5(3) . . . . ?
C140 C113 C114 C119 -146.47(16) . . . . ?
C140 C113 C121 C120 141.28(15) . . . . ?
C140 C113 C121 C128 -1.9(2) . . . . ?
C140 C113 C121 N112 -103.42(17) . . . . ?
C140 C113 N112 C121 111.99(16) . . . . ?
C140 C113 N112 C122 -131.90(16) . . . . ?
C140 C143 C144 C145 -178.85(16) . . . . ?
C140 C143 C148 C147 178.04(16) . . . . ?
C143 C144 C145 C146 0.8(3) . . . . ?
C144 C143 C148 C147 -0.4(3) . . . . ?
C144 C145 C146 C147 -0.5(3) . . . . ?
C145 C146 C147 C148 -0.3(3) . . . . ?
C146 C147 C148 C143 0.7(3) . . . . ?
C148 C143 C144 C145 -0.4(3) . . . . ?
N112 C113 C114 C115 -116.0(2) . . . . ?
N112 C113 C114 C119 60.97(19) . . . . ?
N112 C113 C121 C120 -115.29(15) . . . . ?
N112 C113 C121 C128 101.48(17) . . . . ?
N112 C113 C140 C143 87.56(18) . . . . ?
N112 C113 C140 O141 -149.84(14) . . . . ?
N112 C121 C128 O129 139.85(14) . . . . ?
N112 C122 C123 C124 172.79(16) . . . . ?
N112 C122 C127 C126 -171.74(16) . . . . ?
N130 C131 C132 C133 52.3(2) . . . . ?
O141 C140 C143 C144 168.67(15) . . . . ?
O141 C140 C143 C148 -9.8(2) . . . . ?
O142 C120 C121 C113 137.36(15) . . . . ?
O142 C120 C121 C128 -77.1(2) . . . . ?
O142 C120 C121 N112 73.6(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 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.796
