# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_20220464_sq
_database_code_depnum_ccdc_archive 'CCDC 2167416'
loop_
_audit_author_name
_audit_author_address
'Jiaojiao Han'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C31 H29 N O6), C H Cl3'
_chemical_formula_sum            'C94 H88 Cl3 N3 O18'
_chemical_formula_weight         1654.02
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N1F3
_chemical_oxdiff_usercomment     r
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.8569(2)
_cell_length_b                   17.1648(2)
_cell_length_c                   35.0258(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9533.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.9450
_cell_measurement_theta_min      3.9990
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39064
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.884
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -17.00   0.50    9.00    --  -33.50 -57.00-120.00   62
  2  ω    -61.00 -32.00   0.50    9.00    --  -33.50 178.00-150.00   58
  3  ω    -89.00 -19.00   0.50    9.00    --  -33.50 -57.00 150.00  140
  4  ω     15.00  56.00   0.50    9.00    --   36.47  19.00 -90.00   82
  5  ω    -34.00  -8.00   0.50    9.00    --   36.47 -37.00  30.00   52
  6  ω     74.00 100.00   0.50    9.00    --   36.47 178.00 -30.00   52
  7  ω      8.00  34.00   0.50    9.00    --   36.47  77.00  30.00   52
  8  ω     75.00 105.00   0.50    9.00    --   36.47  77.00  30.00   60
  9  ω     59.00 106.00   0.50    9.00    --   36.47  19.00 -90.00   94
 10  ω     18.00  50.00   0.50    9.00    --   36.47  57.00 -90.00   64
 11  ω     38.00  66.00   0.50    9.00    --   36.47  77.00  30.00   56
 12  ω     26.00  58.00   0.50    9.00    --   36.47 -37.00  30.00   64
 13  ω     32.00  61.00   0.50    9.00    --   36.47 -99.00-120.00   58
 14  ω     60.00 150.00   0.50   39.00    --  108.00 178.00-120.00  180
 15  ω    100.00 126.00   0.50   39.00    --  108.00 111.00  60.00   52
 16  ω    110.00 136.00   0.50   39.00    --  108.00 -77.00 -30.00   52
 17  ω     72.00 101.00   0.50   39.00    --  108.00 -94.00 150.00   58
 18  ω    141.00 171.00   0.50   39.00    --  108.00  30.00-120.00   60
 19  ω     40.00  66.00   0.50   39.00    --  108.00 -77.00 -30.00   52
 20  ω     82.00 112.00   0.50   39.00    --  108.00  30.00-120.00   60
 21  ω     85.00 178.00   0.50   39.00    --  108.00  30.00  30.00  186
 22  ω     40.00 128.00   0.50   39.00    --  108.00 -61.00-150.00  176
 23  ω     37.00  93.50   0.50   39.00    --  108.00 -30.00  90.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0476425000
_diffrn_orient_matrix_UB_12      -0.0773326000
_diffrn_orient_matrix_UB_13      -0.0057101000
_diffrn_orient_matrix_UB_21      -0.0112831000
_diffrn_orient_matrix_UB_22      -0.0190273000
_diffrn_orient_matrix_UB_23      0.0426910000
_diffrn_orient_matrix_UB_31      -0.0838887000
_diffrn_orient_matrix_UB_32      -0.0413776000
_diffrn_orient_matrix_UB_33      -0.0089753000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                12582
_reflns_number_total             17862
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 3990 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         17862
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.016
_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)+(0.0768P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1577
_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. Restrained distances
 C32A-Cl2A
 1.75 with sigma of 0.02
 C32A-Cl1A
 1.75 with sigma of 0.02
 Cl2-C32
 1.75 with sigma of 0.02
 Cl3A-Cl2A
 2.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C32) = Uanis(C32A)
4. Others
 Sof(Cl1A)=Sof(Cl3A)=Sof(Cl2A)=Sof(C32A)=Sof(H32A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl2)=Sof(Cl1)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C10'(H10'), C11'(H11'), C10"(H10"), C11"(H11"), C32(H32),
 C32A(H32A)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8'(H8'A,H8'B), C8"(H8"A,H8"B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C15(H15), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), N1'(H1'), C2'(H2'), C3'(H3'),
  C4'(H4'), C1'(H1'A), C17'(H17'), C18'(H18'), C15'(H15'), C16'(H16'),
 C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'), N1"(H1"), C1"(H1"A), C2"(H2"),
 C3"(H3"), C4"(H4"), C15"(H15"), C16"(H16"), C17"(H17"), C18"(H18"), C22"(H22"),
  C23"(H23"), C24"(H24"), C25"(H25")
5.d Fitted hexagon refined as free rotating group:
 C2'(C3',C4',C5',C6',C1'), C17'(C18',C19',C14',C15',C16')
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C20'(H20D,H20E,H20F), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F),
 C31'(H31D,H31E,H31F), C20"(H20G,H20H,H20I), C29"(H29G,H29H,H29I), C30"(H30G,
 H30H,H30I), C31"(H31G,H31H,H31I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0645(2) 0.31249(18) 0.33868(9) 0.0843(9) Uani 1 1 d . . . . .
O2 O 0.0825(2) 0.30785(18) 0.25673(9) 0.0782(8) Uani 1 1 d . . . . .
O3 O 0.1482(3) 0.2338(2) 0.21415(10) 0.0967(11) Uani 1 1 d . . . . .
O4 O 0.25969(19) 0.49973(16) 0.26321(8) 0.0692(7) Uani 1 1 d . . . . .
O5 O 0.4584(2) 0.4102(2) 0.15962(10) 0.0945(10) Uani 1 1 d . . . . .
O6 O 0.3898(2) 0.52265(18) 0.17366(10) 0.0853(9) Uani 1 1 d . . . . .
N1 N 0.3677(2) 0.4201(2) 0.20951(10) 0.0744(9) Uani 1 1 d . . . . .
H1 H 0.3311 0.4506 0.2198 0.089 Uiso 1 1 calc R . . . .
C1 C -0.0008(3) 0.4759(3) 0.36311(13) 0.0800(12) Uani 1 1 d . . . . .
H1A H 0.0016 0.4452 0.3849 0.096 Uiso 1 1 calc R . . . .
C2 C -0.0283(4) 0.5514(4) 0.36476(16) 0.0979(16) Uani 1 1 d . . . . .
H2 H -0.0428 0.5730 0.3882 0.117 Uiso 1 1 calc R . . . .
C3 C -0.0349(4) 0.5959(4) 0.33219(15) 0.0944(15) Uani 1 1 d . . . . .
H3 H -0.0558 0.6464 0.3339 0.113 Uiso 1 1 calc R . . . .
C4 C -0.0112(3) 0.5675(3) 0.29734(14) 0.0796(12) Uani 1 1 d . . . . .
H4 H -0.0164 0.5978 0.2755 0.096 Uiso 1 1 calc R . . . .
C5 C 0.0209(2) 0.4920(3) 0.29534(11) 0.0642(9) Uani 1 1 d . . . . .
C6 C 0.0234(2) 0.4466(3) 0.32783(11) 0.0652(10) Uani 1 1 d . . . . .
C7 C 0.0602(2) 0.3703(2) 0.31881(11) 0.0642(9) Uani 1 1 d . . . . .
C8 C 0.0543(3) 0.4485(3) 0.26112(11) 0.0705(10) Uani 1 1 d . . . . .
H8A H 0.0941 0.4802 0.2469 0.085 Uiso 1 1 calc R . . . .
H8B H 0.0088 0.4329 0.2443 0.085 Uiso 1 1 calc R . . . .
C9 C 0.0977(3) 0.3779(2) 0.27849(11) 0.0647(9) Uani 1 1 d . . . . .
C10 C 0.1961(2) 0.3801(2) 0.28089(10) 0.0588(8) Uani 1 1 d . . . . .
H10 H 0.2145 0.3449 0.3013 0.071 Uiso 1 1 calc R . . . .
C11 C 0.2221(3) 0.3451(2) 0.24247(11) 0.0634(9) Uani 1 1 d . . . . .
H11 H 0.2203 0.3861 0.2230 0.076 Uiso 1 1 calc R . . . .
C12 C 0.1502(3) 0.2879(3) 0.23516(12) 0.0748(11) Uani 1 1 d . . . . .
C13 C 0.2308(2) 0.4616(2) 0.28899(11) 0.0572(8) Uani 1 1 d . . . . .
C14 C 0.2272(2) 0.4919(2) 0.32913(11) 0.0592(8) Uani 1 1 d . . . . .
C15 C 0.2392(3) 0.4416(3) 0.35932(12) 0.0703(10) Uani 1 1 d . . . . .
H15 H 0.2479 0.3890 0.3544 0.084 Uiso 1 1 calc R . . . .
C16 C 0.2388(3) 0.4672(3) 0.39626(13) 0.0849(13) Uani 1 1 d . . . . .
H16 H 0.2486 0.4327 0.4163 0.102 Uiso 1 1 calc R . . . .
C17 C 0.2236(4) 0.5451(3) 0.40333(14) 0.0892(14) Uani 1 1 d . . . . .
H17 H 0.2234 0.5634 0.4283 0.107 Uiso 1 1 calc R . . . .
C18 C 0.2087(3) 0.5958(3) 0.37367(14) 0.0792(12) Uani 1 1 d . . . . .
H18 H 0.1956 0.6475 0.3790 0.095 Uiso 1 1 calc R . . . .
C19 C 0.2127(2) 0.5713(2) 0.33605(12) 0.0641(9) Uani 1 1 d . . . . .
C20 C 0.1983(3) 0.6307(2) 0.30496(14) 0.0786(12) Uani 1 1 d . . . . .
H20A H 0.2516 0.6499 0.2960 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.1656 0.6732 0.3149 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.1685 0.6068 0.2842 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.3086(3) 0.3087(2) 0.24227(11) 0.0664(10) Uani 1 1 d . . . . .
C22 C 0.3205(4) 0.2368(3) 0.26019(14) 0.0870(13) Uani 1 1 d . . . . .
H22 H 0.2747 0.2115 0.2713 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3993(4) 0.2029(4) 0.26164(18) 0.1058(18) Uani 1 1 d . . . . .
H23 H 0.4064 0.1548 0.2734 0.127 Uiso 1 1 calc R . . . .
C24 C 0.4674(4) 0.2403(4) 0.24574(18) 0.1086(19) Uani 1 1 d . . . . .
H24 H 0.5206 0.2176 0.2470 0.130 Uiso 1 1 calc R . . . .
C25 C 0.4573(3) 0.3112(3) 0.22790(15) 0.0867(13) Uani 1 1 d . . . . .
H25 H 0.5037 0.3359 0.2171 0.104 Uiso 1 1 calc R . . . .
C26 C 0.3783(3) 0.3462(3) 0.22597(12) 0.0712(11) Uani 1 1 d . . . . .
C27 C 0.4104(3) 0.4474(3) 0.17878(13) 0.0737(11) Uani 1 1 d . . . . .
C28 C 0.4260(3) 0.5678(3) 0.14235(17) 0.0900(14) Uani 1 1 d . . . . .
C29 C 0.3948(6) 0.5386(5) 0.1051(2) 0.137(3) Uani 1 1 d . . . . .
H29A H 0.4104 0.4850 0.1021 0.206 Uiso 1 1 calc GR . . . .
H29B H 0.4192 0.5688 0.0848 0.206 Uiso 1 1 calc GR . . . .
H29C H 0.3345 0.5433 0.1042 0.206 Uiso 1 1 calc GR . . . .
C30 C 0.5209(4) 0.5677(5) 0.1449(2) 0.137(3) Uani 1 1 d . . . . .
H30A H 0.5430 0.6117 0.1312 0.205 Uiso 1 1 calc GR . . . .
H30B H 0.5426 0.5206 0.1340 0.205 Uiso 1 1 calc GR . . . .
H30C H 0.5377 0.5709 0.1712 0.205 Uiso 1 1 calc GR . . . .
C31 C 0.3923(5) 0.6485(4) 0.1513(2) 0.139(3) Uani 1 1 d . . . . .
H31A H 0.3321 0.6462 0.1540 0.208 Uiso 1 1 calc GR . . . .
H31B H 0.4066 0.6835 0.1310 0.208 Uiso 1 1 calc GR . . . .
H31C H 0.4168 0.6668 0.1747 0.208 Uiso 1 1 calc GR . . . .
O1' O 0.5699(3) 0.6550(4) 0.46106(14) 0.150(2) Uani 1 1 d . . . . .
O2' O 0.5412(2) 0.7982(2) 0.42135(11) 0.0958(10) Uani 1 1 d . . . . .
O3' O 0.4578(3) 0.9000(2) 0.42946(11) 0.1032(11) Uani 1 1 d . . . . .
O4' O 0.3937(2) 0.67639(19) 0.33588(11) 0.0887(9) Uani 1 1 d . . . . .
O5' O 0.2079(3) 0.9166(2) 0.31329(12) 0.1002(11) Uani 1 1 d . . . . .
O6' O 0.2855(2) 0.8373(2) 0.27516(11) 0.0931(10) Uani 1 1 d . . . . .
N1' N 0.2801(2) 0.8126(2) 0.33596(12) 0.0799(10) Uani 1 1 d . . . . .
H1' H 0.3139 0.7758 0.3294 0.096 Uiso 1 1 calc R . . . .
C2' C 0.7537(3) 0.5332(2) 0.3850(2) 0.171(5) Uani 1 1 d . . . . .
H2' H 0.7888 0.4913 0.3905 0.205 Uiso 1 1 calc R . . . .
C3' C 0.7547(3) 0.5663(3) 0.34874(18) 0.156(4) Uani 1 1 d G . . . .
H3' H 0.7905 0.5466 0.3301 0.187 Uiso 1 1 calc R . . . .
C4' C 0.7021(3) 0.6288(3) 0.34043(11) 0.115(2) Uani 1 1 d G . . . .
H4' H 0.7028 0.6510 0.3162 0.138 Uiso 1 1 calc R . . . .
C5' C 0.6486(2) 0.6583(2) 0.36834(11) 0.0842(13) Uani 1 1 d G . . . .
C6' C 0.6476(2) 0.6252(2) 0.40455(11) 0.0975(17) Uani 1 1 d G . . . .
C1' C 0.7001(3) 0.5626(3) 0.41286(15) 0.150(3) Uani 1 1 d G . . . .
H1'A H 0.6995 0.5405 0.4371 0.180 Uiso 1 1 calc R . . . .
C7' C 0.5859(4) 0.6635(4) 0.42796(18) 0.1020(17) Uani 1 1 d . . . . .
C8' C 0.5910(3) 0.7255(3) 0.36487(14) 0.0803(12) Uani 1 1 d . . . . .
H8'A H 0.5545 0.7201 0.3428 0.096 Uiso 1 1 calc R . . . .
H8'B H 0.6223 0.7739 0.3628 0.096 Uiso 1 1 calc R . . . .
C9' C 0.5399(3) 0.7230(3) 0.40202(14) 0.0826(12) Uani 1 1 d . . . . .
C10' C 0.4439(3) 0.7057(3) 0.39762(15) 0.0803(12) Uani 1 1 d . . . . .
H10' H 0.4222 0.6835 0.4215 0.096 Uiso 1 1 calc R . . . .
C11' C 0.4089(3) 0.7887(3) 0.39258(13) 0.0735(11) Uani 1 1 d . . . . .
H11' H 0.4166 0.8035 0.3658 0.088 Uiso 1 1 calc R . . . .
C12' C 0.4683(4) 0.8368(4) 0.41610(15) 0.0871(13) Uani 1 1 d . . . . .
C13' C 0.4249(3) 0.6503(3) 0.36472(17) 0.0800(12) Uani 1 1 d . . . . .
C17' C 0.4835(3) 0.40843(18) 0.3765(2) 0.181(5) Uani 1 1 d . . . . .
H17' H 0.4960 0.3558 0.3792 0.217 Uiso 1 1 calc R . . . .
C18' C 0.4790(3) 0.4413(2) 0.34027(18) 0.155(4) Uani 1 1 d G . . . .
H18' H 0.4885 0.4106 0.3188 0.186 Uiso 1 1 calc R . . . .
C19' C 0.4603(2) 0.5199(2) 0.33613(13) 0.115(2) Uani 1 1 d G . . . .
C14' C 0.4461(2) 0.56576(16) 0.36822(14) 0.0975(17) Uani 1 1 d G . . . .
C15' C 0.4506(3) 0.5329(3) 0.40443(13) 0.124(2) Uani 1 1 d G . . . .
H15' H 0.4411 0.5636 0.4259 0.149 Uiso 1 1 calc R . . . .
C16' C 0.4693(3) 0.4543(3) 0.40857(17) 0.166(4) Uani 1 1 d G . . . .
H16' H 0.4724 0.4323 0.4328 0.199 Uiso 1 1 calc R . . . .
C20' C 0.4584(5) 0.5509(4) 0.2958(2) 0.133(3) Uani 1 1 d . . . . .
H20D H 0.4015 0.5643 0.2891 0.199 Uiso 1 1 calc GR . . . .
H20E H 0.4790 0.5117 0.2787 0.199 Uiso 1 1 calc GR . . . .
H20F H 0.4934 0.5964 0.2941 0.199 Uiso 1 1 calc GR . . . .
C21' C 0.3171(3) 0.8023(3) 0.40272(14) 0.0766(11) Uani 1 1 d . . . . .
C22' C 0.2934(4) 0.8045(4) 0.44078(18) 0.1063(18) Uani 1 1 d . . . . .
H22' H 0.3328 0.7932 0.4597 0.128 Uiso 1 1 calc R . . . .
C23' C 0.2107(5) 0.8236(4) 0.4510(2) 0.124(2) Uani 1 1 d . . . . .
H23' H 0.1956 0.8254 0.4767 0.149 Uiso 1 1 calc R . . . .
C24' C 0.1521(4) 0.8394(4) 0.4236(3) 0.121(2) Uani 1 1 d . . . . .
H24' H 0.0974 0.8529 0.4306 0.145 Uiso 1 1 calc R . . . .
C25' C 0.1743(3) 0.8355(3) 0.3856(2) 0.0984(17) Uani 1 1 d . . . . .
H25' H 0.1339 0.8449 0.3669 0.118 Uiso 1 1 calc R . . . .
C26' C 0.2570(3) 0.8175(2) 0.37497(15) 0.0762(12) Uani 1 1 d . . . . .
C27' C 0.2532(3) 0.8614(3) 0.30845(16) 0.0813(13) Uani 1 1 d . . . . .
C28' C 0.2770(3) 0.8851(3) 0.24045(16) 0.0911(14) Uani 1 1 d . . . . .
C29' C 0.3220(4) 0.9627(4) 0.24728(19) 0.1036(17) Uani 1 1 d . . . . .
H29D H 0.2913 0.9925 0.2659 0.155 Uiso 1 1 calc GR . . . .
H29E H 0.3248 0.9913 0.2238 0.155 Uiso 1 1 calc GR . . . .
H29F H 0.3780 0.9530 0.2565 0.155 Uiso 1 1 calc GR . . . .
C30' C 0.1861(4) 0.8957(4) 0.22939(19) 0.1032(17) Uani 1 1 d . . . . .
H30D H 0.1578 0.8463 0.2302 0.155 Uiso 1 1 calc GR . . . .
H30E H 0.1829 0.9166 0.2040 0.155 Uiso 1 1 calc GR . . . .
H30F H 0.1595 0.9311 0.2469 0.155 Uiso 1 1 calc GR . . . .
C31' C 0.3215(5) 0.8352(4) 0.21078(19) 0.125(2) Uani 1 1 d . . . . .
H31D H 0.3791 0.8273 0.2183 0.187 Uiso 1 1 calc GR . . . .
H31E H 0.3198 0.8610 0.1865 0.187 Uiso 1 1 calc GR . . . .
H31F H 0.2935 0.7857 0.2088 0.187 Uiso 1 1 calc GR . . . .
O1" O 0.7575(2) 0.25234(19) 0.64431(11) 0.0933(10) Uani 1 1 d . . . . .
O2" O 0.72101(18) 0.39969(17) 0.67664(8) 0.0718(7) Uani 1 1 d . . . . .
O3" O 0.6395(2) 0.4321(2) 0.72585(8) 0.0829(9) Uani 1 1 d . . . . .
O4" O 0.5559(2) 0.4554(2) 0.58206(9) 0.0846(9) Uani 1 1 d . . . . .
O5" O 0.3275(3) 0.6024(2) 0.65087(12) 0.1185(15) Uani 1 1 d . . . . .
O6" O 0.4029(2) 0.6136(2) 0.59596(10) 0.0853(9) Uani 1 1 d . . . . .
N1" N 0.4354(2) 0.5201(2) 0.63590(11) 0.0746(9) Uani 1 1 d . . . . .
H1" H 0.4807 0.5185 0.6224 0.090 Uiso 1 1 calc R . . . .
C1" C 0.8578(4) 0.2772(4) 0.5703(2) 0.112(2) Uani 1 1 d . . . . .
H1"A H 0.8601 0.2245 0.5764 0.134 Uiso 1 1 calc R . . . .
C2" C 0.9002(5) 0.3065(6) 0.5397(2) 0.147(3) Uani 1 1 d . . . . .
H2" H 0.9320 0.2731 0.5245 0.176 Uiso 1 1 calc R . . . .
C3" C 0.8968(5) 0.3846(6) 0.5307(2) 0.142(3) Uani 1 1 d . . . . .
H3" H 0.9266 0.4031 0.5098 0.171 Uiso 1 1 calc R . . . .
C4" C 0.8497(4) 0.4360(4) 0.55264(17) 0.1077(19) Uani 1 1 d . . . . .
H4" H 0.8465 0.4886 0.5464 0.129 Uiso 1 1 calc R . . . .
C5" C 0.8076(3) 0.4065(3) 0.58384(13) 0.0722(11) Uani 1 1 d . . . . .
C6" C 0.8117(3) 0.3287(3) 0.59181(14) 0.0735(11) Uani 1 1 d . . . . .
C7" C 0.7624(3) 0.3116(2) 0.62617(13) 0.0691(10) Uani 1 1 d . . . . .
C8" C 0.7574(3) 0.4510(3) 0.61291(14) 0.0741(11) Uani 1 1 d . . . . .
H8"A H 0.7163 0.4847 0.6007 0.089 Uiso 1 1 calc R . . . .
H8"B H 0.7939 0.4824 0.6290 0.089 Uiso 1 1 calc R . . . .
C9" C 0.7138(2) 0.3867(2) 0.63617(12) 0.0633(9) Uani 1 1 d . . . . .
C10" C 0.6170(2) 0.3773(2) 0.63013(11) 0.0605(9) Uani 1 1 d . . . . .
H10" H 0.6013 0.3236 0.6364 0.073 Uiso 1 1 calc R . . . .
C11" C 0.5815(2) 0.4310(2) 0.66068(11) 0.0591(8) Uani 1 1 d . . . . .
H11" H 0.5836 0.4846 0.6511 0.071 Uiso 1 1 calc R . . . .
C12" C 0.6464(3) 0.4226(2) 0.69246(12) 0.0672(10) Uani 1 1 d . . . . .
C13" C 0.5894(2) 0.3942(3) 0.58979(11) 0.0649(9) Uani 1 1 d . . . . .
C14" C 0.6053(3) 0.3348(3) 0.55943(12) 0.0711(11) Uani 1 1 d . . . . .
C15" C 0.6012(3) 0.2560(3) 0.56900(14) 0.0829(13) Uani 1 1 d . . . . .
H15" H 0.5922 0.2416 0.5943 0.099 Uiso 1 1 calc R . . . .
C16" C 0.6103(5) 0.1993(4) 0.54173(19) 0.118(2) Uani 1 1 d . . . . .
H16" H 0.6069 0.1470 0.5486 0.141 Uiso 1 1 calc R . . . .
C17" C 0.6243(6) 0.2192(6) 0.5046(2) 0.138(3) Uani 1 1 d . . . . .
H17" H 0.6298 0.1810 0.4860 0.165 Uiso 1 1 calc R . . . .
C18" C 0.6301(5) 0.2960(5) 0.49538(17) 0.123(2) Uani 1 1 d . . . . .
H18" H 0.6418 0.3091 0.4702 0.148 Uiso 1 1 calc R . . . .
C19" C 0.6194(3) 0.3555(4) 0.52137(14) 0.0933(15) Uani 1 1 d . . . . .
C20" C 0.6293(6) 0.4396(4) 0.50893(16) 0.127(2) Uani 1 1 d . . . . .
H20G H 0.5756 0.4653 0.5101 0.190 Uiso 1 1 calc GR . . . .
H20H H 0.6502 0.4412 0.4832 0.190 Uiso 1 1 calc GR . . . .
H20I H 0.6684 0.4655 0.5256 0.190 Uiso 1 1 calc GR . . . .
C21" C 0.4920(3) 0.4139(2) 0.67365(11) 0.0616(9) Uani 1 1 d . . . . .
C22" C 0.4781(3) 0.3505(2) 0.69723(12) 0.0708(10) Uani 1 1 d . . . . .
H22" H 0.5233 0.3191 0.7043 0.085 Uiso 1 1 calc R . . . .
C23" C 0.3980(3) 0.3331(3) 0.71046(14) 0.0827(13) Uani 1 1 d . . . . .
H23" H 0.3894 0.2902 0.7262 0.099 Uiso 1 1 calc R . . . .
C24" C 0.3316(3) 0.3794(3) 0.70021(14) 0.0859(14) Uani 1 1 d . . . . .
H24" H 0.2780 0.3691 0.7098 0.103 Uiso 1 1 calc R . . . .
C25" C 0.3438(3) 0.4413(3) 0.67577(14) 0.0783(12) Uani 1 1 d . . . . .
H25" H 0.2979 0.4714 0.6683 0.094 Uiso 1 1 calc R . . . .
C26" C 0.4232(3) 0.4590(2) 0.66222(12) 0.0677(10) Uani 1 1 d . . . . .
C27" C 0.3834(3) 0.5807(3) 0.62973(15) 0.0828(13) Uani 1 1 d . . . . .
C28" C 0.3552(4) 0.6809(4) 0.58138(18) 0.0989(16) Uani 1 1 d . . . . .
C29" C 0.3714(6) 0.7496(4) 0.6072(2) 0.139(3) Uani 1 1 d . . . . .
H29G H 0.3446 0.7410 0.6314 0.208 Uiso 1 1 calc GR . . . .
H29H H 0.3487 0.7959 0.5957 0.208 Uiso 1 1 calc GR . . . .
H29I H 0.4310 0.7558 0.6108 0.208 Uiso 1 1 calc GR . . . .
C30" C 0.2625(4) 0.6593(5) 0.5778(3) 0.148(3) Uani 1 1 d . . . . .
H30G H 0.2576 0.6059 0.5700 0.222 Uiso 1 1 calc GR . . . .
H30H H 0.2361 0.6922 0.5591 0.222 Uiso 1 1 calc GR . . . .
H30I H 0.2351 0.6663 0.6020 0.222 Uiso 1 1 calc GR . . . .
C31" C 0.3950(5) 0.6924(5) 0.5426(2) 0.136(3) Uani 1 1 d . . . . .
H31G H 0.4532 0.7063 0.5456 0.205 Uiso 1 1 calc GR . . . .
H31H H 0.3660 0.7332 0.5292 0.205 Uiso 1 1 calc GR . . . .
H31I H 0.3910 0.6449 0.5282 0.205 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.0819(4) 0.6623(4) 0.4699(3) 0.197(3) Uani 0.697(4) 1 d . . P A 1
Cl2 Cl -0.0751(4) 0.5795(3) 0.47358(11) 0.1880(18) Uani 0.697(4) 1 d D . P A 1
Cl1 Cl 0.0838(5) 0.4985(3) 0.4877(2) 0.258(5) Uani 0.697(4) 1 d . . P A 1
C32 C 0.0311(11) 0.5852(14) 0.4920(7) 0.159(6) Uani 0.697(4) 1 d D . P A 1
H32 H 0.0272 0.5973 0.5193 0.191 Uiso 0.697(4) 1 calc R . P A 1
Cl1A Cl 0.1488(11) 0.5083(8) 0.4997(6) 0.258(5) Uani 0.303(4) 1 d D . P A 2
Cl3A Cl 0.1240(11) 0.6567(10) 0.4816(8) 0.197(3) Uani 0.303(4) 1 d D . P A 2
Cl2A Cl -0.0056(9) 0.5420(7) 0.4642(3) 0.1880(18) Uani 0.303(4) 1 d D . P A 2
C32A C 0.071(3) 0.578(3) 0.4968(18) 0.159(6) Uani 0.303(4) 1 d D . P A 2
H32A H 0.0454 0.5874 0.5219 0.191 Uiso 0.303(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.215(5) . ?
O2 C9 1.444(5) . ?
O2 C12 1.358(6) . ?
O3 C12 1.186(5) . ?
O4 C13 1.206(4) . ?
O5 C27 1.199(5) . ?
O6 C27 1.344(6) . ?
O6 C28 1.460(6) . ?
N1 H1 0.8600 . ?
N1 C26 1.404(6) . ?
N1 C27 1.355(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.369(8) . ?
C1 C6 1.388(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 C6 1.379(6) . ?
C5 C8 1.508(6) . ?
C6 C7 1.468(6) . ?
C7 C9 1.538(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(6) . ?
C9 C10 1.563(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.530(5) . ?
C10 C13 1.530(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.526(6) . ?
C11 C21 1.506(6) . ?
C13 C14 1.500(5) . ?
C14 C15 1.378(6) . ?
C14 C19 1.402(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C19 C20 1.509(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.397(6) . ?
C21 C26 1.401(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C28 C29 1.483(9) . ?
C28 C30 1.509(9) . ?
C28 C31 1.518(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O1' C7' 1.196(7) . ?
O2' C9' 1.458(6) . ?
O2' C12' 1.344(7) . ?
O3' C12' 1.195(7) . ?
O4' C13' 1.211(6) . ?
O5' C27' 1.203(6) . ?
O6' C27' 1.339(6) . ?
O6' C28' 1.473(7) . ?
N1' H1' 0.8600 . ?
N1' C26' 1.417(6) . ?
N1' C27' 1.346(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.3900 . ?
C2' C1' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C4' 1.3900 . ?
C4' H4' 0.9300 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' C8' 1.477(6) . ?
C6' C1' 1.3900 . ?
C6' C7' 1.436(8) . ?
C1' H1'A 0.9300 . ?
C7' C9' 1.549(7) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C9' 1.534(7) . ?
C9' C10' 1.558(7) . ?
C10' H10' 0.9800 . ?
C10' C11' 1.539(7) . ?
C10' C13' 1.524(7) . ?
C11' H11' 0.9800 . ?
C11' C12' 1.499(7) . ?
C11' C21' 1.515(7) . ?
C13' C14' 1.494(5) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C16' 1.3900 . ?
C18' H18' 0.9300 . ?
C18' C19' 1.3900 . ?
C19' C14' 1.3900 . ?
C19' C20' 1.508(9) . ?
C14' C15' 1.3900 . ?
C15' H15' 0.9300 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9300 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' C22' 1.386(7) . ?
C21' C26' 1.387(7) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.399(10) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.363(10) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.378(9) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.398(7) . ?
C28' C29' 1.529(8) . ?
C28' C30' 1.504(8) . ?
C28' C31' 1.520(8) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O1" C7" 1.202(5) . ?
O2" C9" 1.439(5) . ?
O2" C12" 1.365(5) . ?
O3" C12" 1.186(5) . ?
O4" C13" 1.208(5) . ?
O5" C27" 1.213(6) . ?
O6" C27" 1.347(6) . ?
O6" C28" 1.472(6) . ?
N1" H1" 0.8600 . ?
N1" C26" 1.411(6) . ?
N1" C27" 1.344(6) . ?
C1" H1"A 0.9300 . ?
C1" C2" 1.363(10) . ?
C1" C6" 1.371(7) . ?
C2" H2" 0.9300 . ?
C2" C3" 1.377(12) . ?
C3" H3" 0.9300 . ?
C3" C4" 1.388(10) . ?
C4" H4" 0.9300 . ?
C4" C5" 1.377(7) . ?
C5" C6" 1.366(7) . ?
C5" C8" 1.502(6) . ?
C6" C7" 1.465(6) . ?
C7" C9" 1.543(6) . ?
C8" H8"A 0.9700 . ?
C8" H8"B 0.9700 . ?
C8" C9" 1.536(6) . ?
C9" C10" 1.558(5) . ?
C10" H10" 0.9800 . ?
C10" C11" 1.520(5) . ?
C10" C13" 1.507(5) . ?
C11" H11" 0.9800 . ?
C11" C12" 1.522(6) . ?
C11" C21" 1.518(5) . ?
C13" C14" 1.494(6) . ?
C14" C15" 1.396(7) . ?
C14" C19" 1.397(7) . ?
C15" H15" 0.9300 . ?
C15" C16" 1.371(7) . ?
C16" H16" 0.9300 . ?
C16" C17" 1.362(10) . ?
C17" H17" 0.9300 . ?
C17" C18" 1.361(10) . ?
C18" H18" 0.9300 . ?
C18" C19" 1.378(9) . ?
C19" C20" 1.516(9) . ?
C20" H20G 0.9600 . ?
C20" H20H 0.9600 . ?
C20" H20I 0.9600 . ?
C21" C22" 1.384(6) . ?
C21" C26" 1.397(6) . ?
C22" H22" 0.9300 . ?
C22" C23" 1.385(7) . ?
C23" H23" 0.9300 . ?
C23" C24" 1.367(8) . ?
C24" H24" 0.9300 . ?
C24" C25" 1.377(7) . ?
C25" H25" 0.9300 . ?
C25" C26" 1.379(6) . ?
C28" C29" 1.507(9) . ?
C28" C30" 1.522(9) . ?
C28" C31" 1.512(9) . ?
C29" H29G 0.9600 . ?
C29" H29H 0.9600 . ?
C29" H29I 0.9600 . ?
C30" H30G 0.9600 . ?
C30" H30H 0.9600 . ?
C30" H30I 0.9600 . ?
C31" H31G 0.9600 . ?
C31" H31H 0.9600 . ?
C31" H31I 0.9600 . ?
Cl3 C32 1.73(3) . ?
Cl2 C32 1.807(15) . ?
Cl1 C32 1.713(19) . ?
C32 H32 0.9800 . ?
Cl1A C32A 1.73(3) . ?
Cl3A C32A 1.68(8) . ?
Cl2A C32A 1.77(3) . ?
C32A H32A 0.9800 . ?

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
C12 O2 C9 111.8(3) . . ?
C27 O6 C28 120.9(4) . . ?
C26 N1 H1 117.3 . . ?
C27 N1 H1 117.3 . . ?
C27 N1 C26 125.4(4) . . ?
C2 C1 H1A 121.0 . . ?
C2 C1 C6 117.9(5) . . ?
C6 C1 H1A 121.0 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C8 128.9(4) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 C8 111.5(4) . . ?
C1 C6 C7 128.6(4) . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 C7 109.7(4) . . ?
O1 C7 C6 128.9(4) . . ?
O1 C7 C9 125.0(4) . . ?
C6 C7 C9 106.0(3) . . ?
C5 C8 H8A 111.0 . . ?
C5 C8 H8B 111.0 . . ?
C5 C8 C9 103.6(3) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
O2 C9 C7 110.5(3) . . ?
O2 C9 C8 112.1(3) . . ?
O2 C9 C10 102.5(3) . . ?
C7 C9 C10 109.8(3) . . ?
C8 C9 C7 105.0(3) . . ?
C8 C9 C10 117.0(3) . . ?
C9 C10 H10 108.7 . . ?
C11 C10 C9 102.3(3) . . ?
C11 C10 H10 108.7 . . ?
C13 C10 C9 113.0(3) . . ?
C13 C10 H10 108.7 . . ?
C13 C10 C11 115.2(3) . . ?
C10 C11 H11 108.8 . . ?
C12 C11 C10 101.5(3) . . ?
C12 C11 H11 108.8 . . ?
C21 C11 C10 114.3(3) . . ?
C21 C11 H11 108.8 . . ?
C21 C11 C12 114.4(3) . . ?
O2 C12 C11 109.7(3) . . ?
O3 C12 O2 121.4(4) . . ?
O3 C12 C11 128.9(5) . . ?
O4 C13 C10 119.6(3) . . ?
O4 C13 C14 121.9(3) . . ?
C14 C13 C10 118.5(3) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 C19 119.9(4) . . ?
C19 C14 C13 120.4(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C20 123.8(4) . . ?
C18 C19 C14 117.9(4) . . ?
C18 C19 C20 118.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 119.2(4) . . ?
C22 C21 C26 118.8(4) . . ?
C26 C21 C11 122.0(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 N1 119.2(4) . . ?
C25 C26 N1 121.1(4) . . ?
C25 C26 C21 119.5(5) . . ?
O5 C27 O6 126.3(4) . . ?
O5 C27 N1 125.3(5) . . ?
O6 C27 N1 108.5(4) . . ?
O6 C28 C29 110.6(5) . . ?
O6 C28 C30 110.3(5) . . ?
O6 C28 C31 100.9(4) . . ?
C29 C28 C30 112.7(6) . . ?
C29 C28 C31 111.9(6) . . ?
C30 C28 C31 109.8(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12' O2' C9' 111.1(4) . . ?
C27' O6' C28' 120.8(4) . . ?
C26' N1' H1' 117.6 . . ?
C27' N1' H1' 117.6 . . ?
C27' N1' C26' 124.9(4) . . ?
C3' C2' H2' 120.0 . . ?
C3' C2' C1' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' C8' 127.2(3) . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' C8' 112.8(3) . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C7' 110.0(4) . . ?
C1' C6' C7' 130.0(4) . . ?
C2' C1' H1'A 120.0 . . ?
C6' C1' C2' 120.0 . . ?
C6' C1' H1'A 120.0 . . ?
O1' C7' C6' 130.0(6) . . ?
O1' C7' C9' 123.3(6) . . ?
C6' C7' C9' 106.7(5) . . ?
C5' C8' H8'A 111.1 . . ?
C5' C8' H8'B 111.1 . . ?
C5' C8' C9' 103.5(4) . . ?
H8'A C8' H8'B 109.0 . . ?
C9' C8' H8'A 111.1 . . ?
C9' C8' H8'B 111.1 . . ?
O2' C9' C7' 107.7(4) . . ?
O2' C9' C8' 111.2(4) . . ?
O2' C9' C10' 103.2(4) . . ?
C7' C9' C10' 113.1(4) . . ?
C8' C9' C7' 105.5(4) . . ?
C8' C9' C10' 116.0(4) . . ?
C9' C10' H10' 109.4 . . ?
C11' C10' C9' 100.8(4) . . ?
C11' C10' H10' 109.4 . . ?
C13' C10' C9' 112.7(4) . . ?
C13' C10' H10' 109.4 . . ?
C13' C10' C11' 114.9(4) . . ?
C10' C11' H11' 107.8 . . ?
C12' C11' C10' 102.7(4) . . ?
C12' C11' H11' 107.8 . . ?
C12' C11' C21' 113.0(4) . . ?
C21' C11' C10' 117.5(4) . . ?
C21' C11' H11' 107.8 . . ?
O2' C12' C11' 110.2(5) . . ?
O3' C12' O2' 121.0(5) . . ?
O3' C12' C11' 128.9(6) . . ?
O4' C13' C10' 118.7(4) . . ?
O4' C13' C14' 121.3(5) . . ?
C14' C13' C10' 120.0(5) . . ?
C18' C17' H17' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C18' C19' C20' 116.4(4) . . ?
C14' C19' C18' 120.0 . . ?
C14' C19' C20' 123.6(4) . . ?
C19' C14' C13' 121.3(4) . . ?
C19' C14' C15' 120.0 . . ?
C15' C14' C13' 118.7(4) . . ?
C14' C15' H15' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C22' C21' C11' 119.4(5) . . ?
C22' C21' C26' 118.8(5) . . ?
C26' C21' C11' 121.7(4) . . ?
C21' C22' H22' 119.7 . . ?
C21' C22' C23' 120.6(7) . . ?
C23' C22' H22' 119.7 . . ?
C22' C23' H23' 119.9 . . ?
C24' C23' C22' 120.3(7) . . ?
C24' C23' H23' 119.9 . . ?
C23' C24' H24' 120.1 . . ?
C23' C24' C25' 119.8(6) . . ?
C25' C24' H24' 120.1 . . ?
C24' C25' H25' 119.7 . . ?
C24' C25' C26' 120.5(6) . . ?
C26' C25' H25' 119.7 . . ?
C21' C26' N1' 119.1(4) . . ?
C21' C26' C25' 120.0(5) . . ?
C25' C26' N1' 120.9(5) . . ?
O5' C27' O6' 126.5(5) . . ?
O5' C27' N1' 125.4(5) . . ?
O6' C27' N1' 108.1(4) . . ?
O6' C28' C29' 108.3(5) . . ?
O6' C28' C30' 111.6(5) . . ?
O6' C28' C31' 102.0(5) . . ?
C30' C28' C29' 112.4(5) . . ?
C30' C28' C31' 109.7(5) . . ?
C31' C28' C29' 112.4(6) . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28' C30' H30D 109.5 . . ?
C28' C30' H30E 109.5 . . ?
C28' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28' C31' H31D 109.5 . . ?
C28' C31' H31E 109.5 . . ?
C28' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C12" O2" C9" 112.1(3) . . ?
C27" O6" C28" 121.1(4) . . ?
C26" N1" H1" 116.7 . . ?
C27" N1" H1" 116.7 . . ?
C27" N1" C26" 126.6(4) . . ?
C2" C1" H1"A 121.4 . . ?
C2" C1" C6" 117.2(7) . . ?
C6" C1" H1"A 121.4 . . ?
C1" C2" H2" 119.4 . . ?
C1" C2" C3" 121.3(7) . . ?
C3" C2" H2" 119.4 . . ?
C2" C3" H3" 119.5 . . ?
C2" C3" C4" 120.9(7) . . ?
C4" C3" H3" 119.5 . . ?
C3" C4" H4" 121.1 . . ?
C5" C4" C3" 117.7(7) . . ?
C5" C4" H4" 121.1 . . ?
C4" C5" C8" 127.4(5) . . ?
C6" C5" C4" 119.9(5) . . ?
C6" C5" C8" 112.6(4) . . ?
C1" C6" C7" 127.3(5) . . ?
C5" C6" C1" 122.9(5) . . ?
C5" C6" C7" 109.8(4) . . ?
O1" C7" C6" 129.7(4) . . ?
O1" C7" C9" 123.7(4) . . ?
C6" C7" C9" 106.6(4) . . ?
C5" C8" H8"A 111.1 . . ?
C5" C8" H8"B 111.1 . . ?
C5" C8" C9" 103.5(4) . . ?
H8"A C8" H8"B 109.0 . . ?
C9" C8" H8"A 111.1 . . ?
C9" C8" H8"B 111.1 . . ?
O2" C9" C7" 108.3(3) . . ?
O2" C9" C8" 112.1(3) . . ?
O2" C9" C10" 103.2(3) . . ?
C7" C9" C10" 112.0(3) . . ?
C8" C9" C7" 104.8(3) . . ?
C8" C9" C10" 116.5(3) . . ?
C9" C10" H10" 108.5 . . ?
C11" C10" C9" 101.9(3) . . ?
C11" C10" H10" 108.5 . . ?
C13" C10" C9" 113.2(3) . . ?
C13" C10" H10" 108.5 . . ?
C13" C10" C11" 115.8(3) . . ?
C10" C11" H11" 108.4 . . ?
C10" C11" C12" 102.0(3) . . ?
C12" C11" H11" 108.4 . . ?
C21" C11" C10" 116.1(3) . . ?
C21" C11" H11" 108.4 . . ?
C21" C11" C12" 113.2(3) . . ?
O2" C12" C11" 108.4(3) . . ?
O3" C12" O2" 121.3(4) . . ?
O3" C12" C11" 130.3(4) . . ?
O4" C13" C10" 120.3(4) . . ?
O4" C13" C14" 120.5(4) . . ?
C14" C13" C10" 119.1(4) . . ?
C15" C14" C13" 118.8(4) . . ?
C15" C14" C19" 118.8(5) . . ?
C19" C14" C13" 122.2(5) . . ?
C14" C15" H15" 119.5 . . ?
C16" C15" C14" 121.1(5) . . ?
C16" C15" H15" 119.5 . . ?
C15" C16" H16" 119.9 . . ?
C17" C16" C15" 120.3(7) . . ?
C17" C16" H16" 119.9 . . ?
C16" C17" H17" 120.6 . . ?
C18" C17" C16" 118.8(6) . . ?
C18" C17" H17" 120.6 . . ?
C17" C18" H18" 118.2 . . ?
C17" C18" C19" 123.5(6) . . ?
C19" C18" H18" 118.2 . . ?
C14" C19" C20" 122.1(5) . . ?
C18" C19" C14" 117.5(6) . . ?
C18" C19" C20" 120.2(5) . . ?
C19" C20" H20G 109.5 . . ?
C19" C20" H20H 109.5 . . ?
C19" C20" H20I 109.5 . . ?
H20G C20" H20H 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
C22" C21" C11" 118.7(4) . . ?
C22" C21" C26" 118.8(4) . . ?
C26" C21" C11" 122.5(4) . . ?
C21" C22" H22" 119.5 . . ?
C21" C22" C23" 121.0(5) . . ?
C23" C22" H22" 119.5 . . ?
C22" C23" H23" 120.2 . . ?
C24" C23" C22" 119.6(5) . . ?
C24" C23" H23" 120.2 . . ?
C23" C24" H24" 119.9 . . ?
C23" C24" C25" 120.2(4) . . ?
C25" C24" H24" 119.9 . . ?
C24" C25" H25" 119.6 . . ?
C24" C25" C26" 120.8(5) . . ?
C26" C25" H25" 119.6 . . ?
C21" C26" N1" 119.5(4) . . ?
C25" C26" N1" 121.0(4) . . ?
C25" C26" C21" 119.5(4) . . ?
O5" C27" O6" 125.0(5) . . ?
O5" C27" N1" 126.0(5) . . ?
N1" C27" O6" 109.0(4) . . ?
O6" C28" C29" 108.6(5) . . ?
O6" C28" C30" 109.5(6) . . ?
O6" C28" C31" 101.5(5) . . ?
C29" C28" C30" 113.8(6) . . ?
C29" C28" C31" 111.5(7) . . ?
C31" C28" C30" 111.2(6) . . ?
C28" C29" H29G 109.5 . . ?
C28" C29" H29H 109.5 . . ?
C28" C29" H29I 109.5 . . ?
H29G C29" H29H 109.5 . . ?
H29G C29" H29I 109.5 . . ?
H29H C29" H29I 109.5 . . ?
C28" C30" H30G 109.5 . . ?
C28" C30" H30H 109.5 . . ?
C28" C30" H30I 109.5 . . ?
H30G C30" H30H 109.5 . . ?
H30G C30" H30I 109.5 . . ?
H30H C30" H30I 109.5 . . ?
C28" C31" H31G 109.5 . . ?
C28" C31" H31H 109.5 . . ?
C28" C31" H31I 109.5 . . ?
H31G C31" H31H 109.5 . . ?
H31G C31" H31I 109.5 . . ?
H31H C31" H31I 109.5 . . ?
Cl3 C32 Cl2 108.4(14) . . ?
Cl3 C32 H32 107.6 . . ?
Cl2 C32 H32 107.6 . . ?
Cl1 C32 Cl3 113.4(12) . . ?
Cl1 C32 Cl2 112.1(11) . . ?
Cl1 C32 H32 107.6 . . ?
Cl1A C32A Cl2A 107(2) . . ?
Cl1A C32A H32A 110.9 . . ?
Cl3A C32A Cl1A 102(3) . . ?
Cl3A C32A Cl2A 115(4) . . ?
Cl3A C32A H32A 110.9 . . ?
Cl2A C32A H32A 110.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.86 2.08 2.888(4) 157.2 .
N1' H1' O4' 0.86 2.14 2.952(5) 158.1 .
N1" H1" O4" 0.86 2.14 2.905(5) 147.4 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C9 O2 42.1(6) . . . . ?
O1 C7 C9 C8 163.2(4) . . . . ?
O1 C7 C9 C10 -70.2(5) . . . . ?
O2 C9 C10 C11 33.9(4) . . . . ?
O2 C9 C10 C13 158.3(3) . . . . ?
O4 C13 C14 C15 -144.5(4) . . . . ?
O4 C13 C14 C19 34.6(6) . . . . ?
C1 C2 C3 C4 -2.5(10) . . . . ?
C1 C6 C7 O1 13.4(8) . . . . ?
C1 C6 C7 C9 -164.0(4) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C2 C1 C6 C7 175.4(5) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 3.8(7) . . . . ?
C3 C4 C5 C8 -177.3(5) . . . . ?
C4 C5 C6 C1 -3.8(6) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C4 C5 C8 C9 167.5(4) . . . . ?
C5 C6 C7 O1 -171.3(4) . . . . ?
C5 C6 C7 C9 11.3(4) . . . . ?
C5 C8 C9 O2 139.5(3) . . . . ?
C5 C8 C9 C7 19.4(4) . . . . ?
C5 C8 C9 C10 -102.6(4) . . . . ?
C6 C1 C2 C3 2.5(9) . . . . ?
C6 C5 C8 C9 -13.5(4) . . . . ?
C6 C7 C9 O2 -140.3(3) . . . . ?
C6 C7 C9 C8 -19.2(4) . . . . ?
C6 C7 C9 C10 107.4(4) . . . . ?
C7 C9 C10 C11 151.4(3) . . . . ?
C7 C9 C10 C13 -84.2(4) . . . . ?
C8 C5 C6 C1 177.1(4) . . . . ?
C8 C5 C6 C7 1.4(5) . . . . ?
C8 C9 C10 C11 -89.1(4) . . . . ?
C8 C9 C10 C13 35.3(5) . . . . ?
C9 O2 C12 O3 -176.9(4) . . . . ?
C9 O2 C12 C11 2.3(5) . . . . ?
C9 C10 C11 C12 -31.9(4) . . . . ?
C9 C10 C11 C21 -155.5(3) . . . . ?
C9 C10 C13 O4 -101.4(4) . . . . ?
C9 C10 C13 C14 78.1(4) . . . . ?
C10 C11 C12 O2 19.8(5) . . . . ?
C10 C11 C12 O3 -161.1(5) . . . . ?
C10 C11 C21 C22 74.5(5) . . . . ?
C10 C11 C21 C26 -102.9(5) . . . . ?
C10 C13 C14 C15 36.0(5) . . . . ?
C10 C13 C14 C19 -144.9(4) . . . . ?
C11 C10 C13 O4 15.6(5) . . . . ?
C11 C10 C13 C14 -164.9(3) . . . . ?
C11 C21 C22 C23 -177.9(5) . . . . ?
C11 C21 C26 N1 0.4(6) . . . . ?
C11 C21 C26 C25 177.5(4) . . . . ?
C12 O2 C9 C7 -140.0(4) . . . . ?
C12 O2 C9 C8 103.2(4) . . . . ?
C12 O2 C9 C10 -23.0(4) . . . . ?
C12 C11 C21 C22 -41.9(5) . . . . ?
C12 C11 C21 C26 140.7(4) . . . . ?
C13 C10 C11 C12 -154.9(3) . . . . ?
C13 C10 C11 C21 81.5(4) . . . . ?
C13 C14 C15 C16 178.1(4) . . . . ?
C13 C14 C19 C18 179.0(4) . . . . ?
C13 C14 C19 C20 1.3(6) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C14 C19 C18 -1.9(6) . . . . ?
C15 C14 C19 C20 -179.6(4) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C19 -3.4(8) . . . . ?
C17 C18 C19 C14 4.1(6) . . . . ?
C17 C18 C19 C20 -178.1(5) . . . . ?
C19 C14 C15 C16 -1.0(6) . . . . ?
C21 C11 C12 O2 143.4(4) . . . . ?
C21 C11 C12 O3 -37.5(7) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C22 C21 C26 N1 -177.0(4) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
C22 C23 C24 C25 -0.7(10) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 N1 176.9(5) . . . . ?
C24 C25 C26 C21 -0.1(7) . . . . ?
C26 N1 C27 O5 6.1(8) . . . . ?
C26 N1 C27 O6 -173.9(4) . . . . ?
C26 C21 C22 C23 -0.4(7) . . . . ?
C27 O6 C28 C29 67.6(7) . . . . ?
C27 O6 C28 C30 -57.7(7) . . . . ?
C27 O6 C28 C31 -173.8(5) . . . . ?
C27 N1 C26 C21 -146.6(4) . . . . ?
C27 N1 C26 C25 36.3(7) . . . . ?
C28 O6 C27 O5 0.3(8) . . . . ?
C28 O6 C27 N1 -179.7(4) . . . . ?
O1' C7' C9' O2' 50.5(8) . . . . ?
O1' C7' C9' C8' 169.3(6) . . . . ?
O1' C7' C9' C10' -62.9(8) . . . . ?
O2' C9' C10' C11' 32.8(5) . . . . ?
O2' C9' C10' C13' 155.7(4) . . . . ?
O4' C13' C14' C19' 23.7(6) . . . . ?
O4' C13' C14' C15' -155.7(4) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C2' C1' C6' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' C5' C8' 177.8(4) . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C6' C7' -178.2(4) . . . . ?
C4' C5' C8' C9' 172.2(3) . . . . ?
C5' C6' C1' C2' 0.0 . . . . ?
C5' C6' C7' O1' -175.1(7) . . . . ?
C5' C6' C7' C9' 4.3(5) . . . . ?
C5' C8' C9' O2' 128.2(4) . . . . ?
C5' C8' C9' C7' 11.7(5) . . . . ?
C5' C8' C9' C10' -114.4(4) . . . . ?
C6' C5' C8' C9' -9.9(4) . . . . ?
C6' C7' C9' O2' -128.9(5) . . . . ?
C6' C7' C9' C8' -10.1(6) . . . . ?
C6' C7' C9' C10' 117.7(5) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C1' C6' C7' O1' 6.9(10) . . . . ?
C1' C6' C7' C9' -173.7(3) . . . . ?
C7' C6' C1' C2' 177.8(5) . . . . ?
C7' C9' C10' C11' 148.9(5) . . . . ?
C7' C9' C10' C13' -88.2(6) . . . . ?
C8' C5' C6' C1' -178.1(3) . . . . ?
C8' C5' C6' C7' 3.6(4) . . . . ?
C8' C9' C10' C11' -89.0(5) . . . . ?
C8' C9' C10' C13' 34.0(6) . . . . ?
C9' O2' C12' O3' -179.2(5) . . . . ?
C9' O2' C12' C11' 1.0(6) . . . . ?
C9' C10' C11' C12' -31.8(5) . . . . ?
C9' C10' C11' C21' -156.4(4) . . . . ?
C9' C10' C13' O4' -106.3(5) . . . . ?
C9' C10' C13' C14' 72.8(5) . . . . ?
C10' C11' C12' O2' 20.6(5) . . . . ?
C10' C11' C12' O3' -159.1(6) . . . . ?
C10' C11' C21' C22' 74.0(6) . . . . ?
C10' C11' C21' C26' -110.2(5) . . . . ?
C10' C13' C14' C19' -155.4(4) . . . . ?
C10' C13' C14' C15' 25.3(5) . . . . ?
C11' C10' C13' O4' 8.4(6) . . . . ?
C11' C10' C13' C14' -172.5(4) . . . . ?
C11' C21' C22' C23' 174.4(6) . . . . ?
C11' C21' C26' N1' 6.4(6) . . . . ?
C11' C21' C26' C25' -175.1(4) . . . . ?
C12' O2' C9' C7' -141.9(4) . . . . ?
C12' O2' C9' C8' 102.9(5) . . . . ?
C12' O2' C9' C10' -22.0(5) . . . . ?
C12' C11' C21' C22' -45.3(7) . . . . ?
C12' C11' C21' C26' 130.5(5) . . . . ?
C13' C10' C11' C12' -153.2(4) . . . . ?
C13' C10' C11' C21' 82.2(5) . . . . ?
C13' C14' C15' C16' 179.3(4) . . . . ?
C17' C18' C19' C14' 0.0 . . . . ?
C17' C18' C19' C20' 178.8(5) . . . . ?
C18' C17' C16' C15' 0.0 . . . . ?
C18' C19' C14' C13' -179.3(4) . . . . ?
C18' C19' C14' C15' 0.0 . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C20' C19' C14' C13' 1.9(5) . . . . ?
C20' C19' C14' C15' -178.8(5) . . . . ?
C21' C11' C12' O2' 148.1(4) . . . . ?
C21' C11' C12' O3' -31.6(8) . . . . ?
C21' C22' C23' C24' 0.7(11) . . . . ?
C22' C21' C26' N1' -177.8(5) . . . . ?
C22' C21' C26' C25' 0.7(7) . . . . ?
C22' C23' C24' C25' 1.0(11) . . . . ?
C23' C24' C25' C26' -1.8(10) . . . . ?
C24' C25' C26' N1' 179.4(5) . . . . ?
C24' C25' C26' C21' 1.0(8) . . . . ?
C26' N1' C27' O5' 2.0(8) . . . . ?
C26' N1' C27' O6' -177.8(4) . . . . ?
C26' C21' C22' C23' -1.5(9) . . . . ?
C27' O6' C28' C29' 61.7(6) . . . . ?
C27' O6' C28' C30' -62.6(6) . . . . ?
C27' O6' C28' C31' -179.6(5) . . . . ?
C27' N1' C26' C21' -141.3(5) . . . . ?
C27' N1' C26' C25' 40.3(7) . . . . ?
C28' O6' C27' O5' 8.7(8) . . . . ?
C28' O6' C27' N1' -171.5(4) . . . . ?
O1" C7" C9" O2" 44.9(5) . . . . ?
O1" C7" C9" C8" 164.7(4) . . . . ?
O1" C7" C9" C10" -68.1(6) . . . . ?
O2" C9" C10" C11" 32.4(4) . . . . ?
O2" C9" C10" C13" 157.5(3) . . . . ?
O4" C13" C14" C15" -146.9(5) . . . . ?
O4" C13" C14" C19" 29.5(7) . . . . ?
C1" C2" C3" C4" -0.4(14) . . . . ?
C1" C6" C7" O1" 7.0(8) . . . . ?
C1" C6" C7" C9" -172.8(5) . . . . ?
C2" C1" C6" C5" -0.6(9) . . . . ?
C2" C1" C6" C7" -178.9(6) . . . . ?
C2" C3" C4" C5" 1.0(12) . . . . ?
C3" C4" C5" C6" -1.5(9) . . . . ?
C3" C4" C5" C8" 175.9(6) . . . . ?
C4" C5" C6" C1" 1.3(8) . . . . ?
C4" C5" C6" C7" 179.9(4) . . . . ?
C4" C5" C8" C9" 170.6(5) . . . . ?
C5" C6" C7" O1" -171.5(5) . . . . ?
C5" C6" C7" C9" 8.7(5) . . . . ?
C5" C8" C9" O2" 133.2(4) . . . . ?
C5" C8" C9" C7" 16.0(4) . . . . ?
C5" C8" C9" C10" -108.3(4) . . . . ?
C6" C1" C2" C3" 0.1(12) . . . . ?
C6" C5" C8" C9" -11.8(5) . . . . ?
C6" C7" C9" O2" -135.3(3) . . . . ?
C6" C7" C9" C8" -15.5(4) . . . . ?
C6" C7" C9" C10" 111.7(4) . . . . ?
C7" C9" C10" C11" 148.6(3) . . . . ?
C7" C9" C10" C13" -86.3(4) . . . . ?
C8" C5" C6" C1" -176.5(5) . . . . ?
C8" C5" C6" C7" 2.1(5) . . . . ?
C8" C9" C10" C11" -90.8(4) . . . . ?
C8" C9" C10" C13" 34.3(5) . . . . ?
C9" O2" C12" O3" 176.1(4) . . . . ?
C9" O2" C12" C11" -3.2(4) . . . . ?
C9" C10" C11" C12" -33.5(4) . . . . ?
C9" C10" C11" C21" -157.1(3) . . . . ?
C9" C10" C13" O4" -102.7(4) . . . . ?
C9" C10" C13" C14" 76.2(5) . . . . ?
C10" C11" C12" O2" 24.1(4) . . . . ?
C10" C11" C12" O3" -155.1(5) . . . . ?
C10" C11" C21" C22" 74.7(5) . . . . ?
C10" C11" C21" C26" -104.3(4) . . . . ?
C10" C13" C14" C15" 34.2(6) . . . . ?
C10" C13" C14" C19" -149.5(4) . . . . ?
C11" C10" C13" O4" 14.5(6) . . . . ?
C11" C10" C13" C14" -166.6(3) . . . . ?
C11" C21" C22" C23" 178.8(4) . . . . ?
C11" C21" C26" N1" 3.8(6) . . . . ?
C11" C21" C26" C25" -178.5(4) . . . . ?
C12" O2" C9" C7" -137.5(3) . . . . ?
C12" O2" C9" C8" 107.4(4) . . . . ?
C12" O2" C9" C10" -18.7(4) . . . . ?
C12" C11" C21" C22" -42.8(5) . . . . ?
C12" C11" C21" C26" 138.2(4) . . . . ?
C13" C10" C11" C12" -156.8(3) . . . . ?
C13" C10" C11" C21" 79.6(4) . . . . ?
C13" C14" C15" C16" 176.1(5) . . . . ?
C13" C14" C19" C18" -177.4(5) . . . . ?
C13" C14" C19" C20" 6.9(8) . . . . ?
C14" C15" C16" C17" 0.5(11) . . . . ?
C15" C14" C19" C18" -1.1(8) . . . . ?
C15" C14" C19" C20" -176.7(6) . . . . ?
C15" C16" C17" C18" 0.8(13) . . . . ?
C16" C17" C18" C19" -2.5(14) . . . . ?
C17" C18" C19" C14" 2.6(11) . . . . ?
C17" C18" C19" C20" 178.3(8) . . . . ?
C19" C14" C15" C16" -0.4(8) . . . . ?
C21" C11" C12" O2" 149.5(3) . . . . ?
C21" C11" C12" O3" -29.7(6) . . . . ?
C21" C22" C23" C24" -0.2(7) . . . . ?
C22" C21" C26" N1" -175.2(4) . . . . ?
C22" C21" C26" C25" 2.5(6) . . . . ?
C22" C23" C24" C25" 2.3(7) . . . . ?
C23" C24" C25" C26" -2.0(7) . . . . ?
C24" C25" C26" N1" 177.2(4) . . . . ?
C24" C25" C26" C21" -0.4(7) . . . . ?
C26" N1" C27" O5" 17.2(9) . . . . ?
C26" N1" C27" O6" -162.5(4) . . . . ?
C26" C21" C22" C23" -2.2(6) . . . . ?
C27" O6" C28" C29" 66.5(7) . . . . ?
C27" O6" C28" C30" -58.3(7) . . . . ?
C27" O6" C28" C31" -175.9(5) . . . . ?
C27" N1" C26" C21" -160.9(4) . . . . ?
C27" N1" C26" C25" 21.4(7) . . . . ?
C28" O6" C27" O5" -0.6(8) . . . . ?
C28" O6" C27" N1" 179.1(4) . . . . ?

_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 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.872
