# 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_20230229
_database_code_depnum_ccdc_archive 'CCDC 2247366'
loop_
_audit_author_name
_audit_author_address
'Shikun Jia'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_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         'C34 H25 Cl N2 O8'
_chemical_formula_sum            'C34 H25 Cl N2 O8'
_chemical_formula_weight         625.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3N2O2Cl1
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.7718(3)
_cell_length_b                   14.18227(19)
_cell_length_c                   16.7062(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.571(2)
_cell_angle_gamma                90
_cell_volume                     3370.80(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4040
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91483
_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    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27083
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.964
_diffrn_reflns_theta_min         4.281
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  34.00   0.50    2.50    --  -33.50  19.00  60.00  102
  2  ω    -91.00 -48.00   0.50    2.50    --  -33.50 -37.00 -60.00   86
  3  ω   -107.00 -75.00   0.50    2.50    --  -33.50 178.00 120.00   64
  4  ω    -65.00 -34.00   0.50    2.50    --  -33.50 178.00 120.00   62
  5  ω     19.00  47.00   0.50    2.50    --   36.47  57.00  30.00   56
  6  ω      8.00  57.00   0.50    2.50    --   36.47  77.00-150.00   98
  7  ω     20.00 105.00   0.50    2.50    --   36.47  57.00 -90.00  170
  8  ω     34.00  77.00   0.50    2.50    --   36.47 -99.00   0.00   86
  9  ω     32.00  59.00   0.50    2.50    --   36.47 -37.00-120.00   54
 10  ω     18.00  86.00   0.50    2.50    --   36.47  57.00  60.00  136
 11  ω     23.00  73.00   0.50    2.50    --   36.47 -99.00  60.00  100
 12  ω     59.00 105.00   0.50    2.50    --   36.47  57.00  30.00   92
 13  ω     19.00  56.00   0.50    2.50    --   36.47  57.00-180.00   74
 14  ω     -4.00  49.00   0.50    2.50    --   36.47 -99.00 120.00  106
 15  ω     75.00 101.00   0.50    2.50    --   36.47  77.00-150.00   52
 16  ω     27.00  61.00   0.50    2.50    --   36.47  77.00 -60.00   68
 17  ω     63.00  88.00   0.50    2.50    --   36.47 178.00-180.00   50
 18  ω     68.00 106.00   0.50    2.50    --   36.47  77.00 -60.00   76
 19  ω    -32.00  20.00   0.50    2.50    --   36.47 -37.00-120.00  104
 20  ω     40.00  92.00   0.50   15.00    --  108.00 -45.00  30.00  104
 21  ω     59.00 152.00   0.50   15.00    --  108.00 -15.00-150.00  186
 22  ω     44.00 103.00   0.50   15.00    --  108.00 -94.00 -90.00  118
 23  ω     63.00 112.00   0.50   15.00    --  108.00-111.00 120.00   98
 24  ω     50.00 178.00   0.50   15.00    --  108.00   0.00 -60.00  256
 25  ω     48.00  74.00   0.50   15.00    --  108.00-166.00 178.00   52
 26  ω     69.00 110.00   0.50   15.00    --  108.00 -94.00-180.00   82
 27  ω    102.00 128.00   0.50   15.00    --  108.00 -61.00   0.00   52
 28  ω     38.00  71.00   0.50   15.00    --  108.00 -94.00 150.00   66
 29  ω     63.00  90.00   0.50   15.00    --  108.00 -61.00   0.00   54
 30  ω     40.00 120.00   0.50   15.00    --  108.00 -61.00 120.00  160
 31  ω     44.00 118.00   0.50   15.00    --  108.00 -30.00 150.00  148
 32  ω     65.00 127.00   0.50   15.00    --  108.00 -45.00 -60.00  124
 33  ω     80.00 112.00   0.50   15.00    --  108.00-111.00 -30.00   64
 34  ω     47.00 106.00   0.50   15.00    --  108.00 -94.00   0.00  118
 35  ω     43.00 128.00   0.50   15.00    --  108.00 -30.00  60.00  170
 36  ω     39.00 118.00   0.50   15.00    --  108.00 -45.00-120.00  158
;
_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      -0.0123049000
_diffrn_orient_matrix_UB_12      -0.1057437000
_diffrn_orient_matrix_UB_13      0.0133203000
_diffrn_orient_matrix_UB_21      0.1031568000
_diffrn_orient_matrix_UB_22      -0.0177643000
_diffrn_orient_matrix_UB_23      0.0184634000
_diffrn_orient_matrix_UB_31      0.0304557000
_diffrn_orient_matrix_UB_32      0.0174176000
_diffrn_orient_matrix_UB_33      0.0996741000
_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         0.892
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                10785
_reflns_number_total             12736
_reflns_odcompleteness_completeness 99.94
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 4110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1358
_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. Restrained distances
 C1'-C1A
 1.54 with sigma of 0.02
 C1'-C13'
 1.54 with sigma of 0.02
 C1A-C1B
 1.54 with sigma of 0.02
 C13'-C14'
 1.54 with sigma of 0.02
 O8'A-N2'A
 1.2 with sigma of 0.02
 O8'-N2'
 1.2 with sigma of 0.02
 O6-N1
 1.2 with sigma of 0.02
 N1A-C31
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O6A)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N2') \\sim Ueq, Uanis(N2'A) \\sim Ueq, Uanis(O8'A) \\sim Ueq, Uanis(O8')
\\sim Ueq, Uanis(O7') \\sim Ueq, Uanis(O7'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13') = Uanis(C1A)
Uanis(C14') = Uanis(C1B)
Uanis(C15') = Uanis(C1C)
Uanis(C16') = Uanis(C1D)
Uanis(C17') = Uanis(C1E)
Uanis(C18') = Uanis(C1F)
Uanis(C19') = Uanis(C1G)
Uanis(N2') = Uanis(N2'A)
Uanis(O8') = Uanis(O8'A)
Uanis(O7') = Uanis(O7'A)
Uanis(N1) = Uanis(N1A)
Uanis(O6) = Uanis(O6A)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1C)=Sof(H1C)=Sof(C1B)=Sof(C1G)=Sof(H1G)=
 Sof(C1F)=Sof(H1F)=Sof(C1E)=Sof(H1E)=Sof(C1D)=Sof(H1D)=1-FVAR(1)
 Sof(C13')=Sof(H13A)=Sof(H13B)=Sof(C14')=Sof(C19')=Sof(H19')=Sof(C18')=
 Sof(H18')=Sof(C17')=Sof(H17')=Sof(C16')=Sof(H16')=Sof(C15')=Sof(H15')=FVAR(1)
 Sof(N2'A)=Sof(O7'A)=Sof(O8'A)=1-FVAR(2)
 Sof(N2')=Sof(O7')=Sof(O8')=FVAR(2)
 Sof(N1A)=Sof(O5A)=Sof(O6A)=1-FVAR(3)
 Sof(N1)=Sof(O5)=Sof(O6)=FVAR(3)
5.a Riding coordinates:
 C26(H26)
5.b Ternary CH refined with riding coordinates:
 C3'(H3'), C5'(H5'), C3(H3), C5(H5)
5.c Secondary CH2 refined with riding coordinates:
 C6'(H6'A,H6'B), C13'(H13A,H13B), C1A(H1AA,H1AB), C6(H6A,H6B), C13(H13C,H13D)
5.d Aromatic/amide H refined with riding coordinates:
 C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'), C19'(H19'), C18'(H18'),
 C17'(H17'), C16'(H16'), C15'(H15'), C27'(H27'), C26'(H26'), C24'(H24'),
 C23'(H23'), C30'(H30'), C32'(H32'), C34'(H34'), C1C(H1C), C1G(H1G), C1F(H1F),
 C1E(H1E), C1D(H1D), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C27(H27), C23(H23), C24(H24), C30(H30), C32(H32),
  C34(H34)
5.e Fitted hexagon refined as free rotating group:
 C14'(C19',C18',C17',C16',C15'), C22'(C27',C26',C25',C24',C23'), C1C(C1B,C1G,
 C1F,C1E,C1D), C7(C8,C9,C10,C11,C12)
5.f Idealised Me refined as rotating group:
 C21'(H21A,H21B,H21C), C21(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1' C 0.1049(3) 0.4754(3) 0.2717(3) 0.0693(9) Uani 1 1 d D . . . .
C2' C 0.0523(3) 0.4647(3) 0.3154(3) 0.0642(8) Uani 1 1 d . . . . .
C3' C 0.0296(2) 0.5611(2) 0.3403(2) 0.0576(7) Uani 1 1 d . . . . .
H3' H -0.0383 0.5654 0.3214 0.069 Uiso 1 1 calc R . . . .
C4' C 0.0564(2) 0.6239(3) 0.2781(2) 0.0573(7) Uani 1 1 d . . . . .
C5' C -0.0337(2) 0.6430(2) 0.1919(2) 0.0567(7) Uani 1 1 d . . . . .
H5' H -0.0794 0.5916 0.1775 0.068 Uiso 1 1 calc R . . . .
C6' C 0.0942(2) 0.7226(2) 0.3108(2) 0.0615(8) Uani 1 1 d . . . . .
H6'A H 0.1304 0.7240 0.3747 0.074 Uiso 1 1 calc R . . . .
H6'B H 0.1328 0.7456 0.2828 0.074 Uiso 1 1 calc R . . . .
C7' C 0.0051(3) 0.7780(3) 0.2820(3) 0.0647(8) Uani 1 1 d . . . . .
C8' C -0.0687(2) 0.7323(3) 0.2144(2) 0.0606(7) Uani 1 1 d . . . . .
C9' C -0.1584(3) 0.7694(3) 0.1778(3) 0.0784(10) Uani 1 1 d . . . . .
H9' H -0.2077 0.7377 0.1330 0.094 Uiso 1 1 calc R . . . .
C10' C -0.1731(4) 0.8547(4) 0.2093(5) 0.1055(17) Uani 1 1 d . . . . .
H10' H -0.2331 0.8807 0.1854 0.127 Uiso 1 1 calc R . . . .
C11' C -0.1003(4) 0.9018(4) 0.2756(5) 0.1106(19) Uani 1 1 d . . . . .
H11' H -0.1116 0.9599 0.2949 0.133 Uiso 1 1 calc R . . . .
C12' C -0.0104(4) 0.8641(3) 0.3139(4) 0.0883(13) Uani 1 1 d . . . . .
H12' H 0.0383 0.8953 0.3597 0.106 Uiso 1 1 calc R . . . .
C13' C 0.138(2) 0.411(2) 0.2181(12) 0.077(4) Uani 0.494(12) 1 d D . P A 1
H13A H 0.1438 0.3476 0.2423 0.092 Uiso 0.494(12) 1 calc R . P A 1
H13B H 0.2008 0.4308 0.2282 0.092 Uiso 0.494(12) 1 calc R . P A 1
C14' C 0.0784(10) 0.4044(16) 0.1173(7) 0.080(3) Uani 0.494(12) 1 d D . P A 1
C19' C 0.1217(8) 0.3996(13) 0.0605(9) 0.097(3) Uani 0.494(12) 1 d G . P A 1
H19' H 0.1869 0.3999 0.0834 0.117 Uiso 0.494(12) 1 calc R . P A 1
C18' C 0.0675(11) 0.3943(11) -0.0307(8) 0.122(5) Uani 0.494(12) 1 d G . P A 1
H18' H 0.0964 0.3911 -0.0687 0.146 Uiso 0.494(12) 1 calc R . P A 1
C17' C -0.0300(10) 0.3939(12) -0.0650(7) 0.118(5) Uani 0.494(12) 1 d G . P A 1
H17' H -0.0663 0.3904 -0.1260 0.141 Uiso 0.494(12) 1 calc R . P A 1
C16' C -0.0733(8) 0.3987(15) -0.0082(9) 0.107(4) Uani 0.494(12) 1 d G . P A 1
H16' H -0.1385 0.3984 -0.0311 0.128 Uiso 0.494(12) 1 calc R . P A 1
C15' C -0.0191(10) 0.4039(18) 0.0830(9) 0.085(3) Uani 0.494(12) 1 d G . P A 1
H15' H -0.0480 0.4071 0.1210 0.102 Uiso 0.494(12) 1 calc R . P A 1
C20' C 0.0226(3) 0.3747(3) 0.3388(4) 0.0841(11) Uani 1 1 d . . . . .
C21' C -0.0207(5) 0.3774(4) 0.4025(5) 0.1109(19) Uani 1 1 d . . . . .
H21A H -0.0383 0.3148 0.4111 0.166 Uiso 1 1 calc GR . . . .
H21B H -0.0755 0.4169 0.3792 0.166 Uiso 1 1 calc GR . . . .
H21C H 0.0238 0.4023 0.4583 0.166 Uiso 1 1 calc GR . . . .
C22' C 0.07979(15) 0.58298(19) 0.43858(12) 0.0599(7) Uani 1 1 d . . . . .
C27' C 0.02839(13) 0.6155(2) 0.48276(15) 0.0679(8) Uani 1 1 d G . . . .
H27' H -0.0362 0.6239 0.4520 0.081 Uiso 1 1 calc R . . . .
C26' C 0.07358(18) 0.6356(2) 0.57295(15) 0.0758(10) Uani 1 1 d G . . . .
H26' H 0.0392 0.6574 0.6025 0.091 Uiso 1 1 calc R . . . .
C25' C 0.17016(18) 0.6231(2) 0.61896(12) 0.0782(10) Uani 1 1 d G . . . .
C24' C 0.22157(13) 0.5905(3) 0.57478(16) 0.0940(14) Uani 1 1 d G . . . .
H24' H 0.2862 0.5821 0.6056 0.113 Uiso 1 1 calc R . . . .
C23' C 0.17638(15) 0.5704(2) 0.48459(16) 0.0829(11) Uani 1 1 d G . . . .
H23' H 0.2108 0.5487 0.4550 0.099 Uiso 1 1 calc R . . . .
C28' C -0.0641(3) 0.6447(3) 0.0396(2) 0.0649(8) Uani 1 1 d . . . . .
C29' C -0.0183(2) 0.6444(3) -0.0223(2) 0.0601(7) Uani 1 1 d . . . . .
C30' C -0.0753(3) 0.6399(3) -0.1127(2) 0.0637(8) Uani 1 1 d . . . . .
H30' H -0.1404 0.6421 -0.1339 0.076 Uiso 1 1 calc R . . . .
C31' C -0.0354(3) 0.6322(3) -0.1704(2) 0.0637(8) Uani 1 1 d . . . . .
C32' C 0.0601(3) 0.6308(3) -0.1431(2) 0.0733(10) Uani 1 1 d . . . . .
H32' H 0.0863 0.6259 -0.1833 0.088 Uiso 1 1 calc R . . . .
C33' C 0.1154(3) 0.6370(4) -0.0525(3) 0.0751(10) Uani 1 1 d . . . . .
C34' C 0.0781(3) 0.6429(3) 0.0083(2) 0.0683(9) Uani 1 1 d . . . . .
H34' H 0.1172 0.6457 0.0688 0.082 Uiso 1 1 calc R . . . .
Cl1' Cl 0.22478(12) 0.65001(13) 0.73016(8) 0.1157(5) Uani 1 1 d . . . . .
N1' N -0.0958(3) 0.6207(3) -0.2657(2) 0.0759(9) Uani 1 1 d . . . . .
N2' N 0.2185(10) 0.6225(8) -0.0168(7) 0.090(3) Uani 0.641(9) 1 d D U P B 1
O1' O 0.12224(17) 0.56776(19) 0.25948(19) 0.0669(6) Uani 1 1 d . . . . .
O2' O 0.0333(3) 0.2993(2) 0.3100(4) 0.1160(14) Uani 1 1 d . . . . .
O3' O -0.00132(16) 0.65716(18) 0.12346(15) 0.0615(5) Uani 1 1 d . . . . .
O4' O -0.1458(2) 0.6324(3) 0.0166(2) 0.0936(10) Uani 1 1 d . . . . .
O5' O -0.1795(3) 0.6400(3) -0.2909(2) 0.1026(11) Uani 1 1 d . . . . .
O6' O -0.0609(3) 0.5923(2) -0.31297(19) 0.0895(9) Uani 1 1 d . . . . .
O7' O 0.2514(5) 0.6498(9) -0.0725(5) 0.125(3) Uani 0.641(9) 1 d . U P B 1
O8' O 0.2699(6) 0.6193(9) 0.0609(5) 0.115(3) Uani 0.641(9) 1 d D U P B 1
N2'A N 0.215(2) 0.6580(17) -0.0283(14) 0.090(3) Uani 0.359(9) 1 d D U P B 2
O7'A O 0.2419(9) 0.5744(17) -0.0683(9) 0.125(3) Uani 0.359(9) 1 d . U P B 2
O8'A O 0.2592(12) 0.6751(16) 0.0464(11) 0.115(3) Uani 0.359(9) 1 d D U P B 2
C1A C 0.156(2) 0.402(2) 0.2442(12) 0.077(4) Uani 0.506(12) 1 d D . P A 2
H1AA H 0.1526 0.3412 0.2685 0.092 Uiso 0.506(12) 1 calc R . P A 2
H1AB H 0.2219 0.4195 0.2650 0.092 Uiso 0.506(12) 1 calc R . P A 2
C1C C 0.0107(10) 0.3979(17) 0.0975(9) 0.085(3) Uani 0.506(12) 1 d . . P A 2
H1C H -0.0268 0.4011 0.1277 0.102 Uiso 0.506(12) 1 calc R . P A 2
C1B C 0.1081(10) 0.4002(16) 0.1443(7) 0.080(3) Uani 0.506(12) 1 d DG . P A 2
C1G C 0.1642(9) 0.3953(12) 0.0992(8) 0.097(3) Uani 0.506(12) 1 d G . P A 2
H1G H 0.2293 0.3969 0.1306 0.117 Uiso 0.506(12) 1 calc R . P A 2
C1F C 0.1230(10) 0.3882(11) 0.0072(8) 0.122(5) Uani 0.506(12) 1 d G . P A 2
H1F H 0.1605 0.3850 -0.0230 0.146 Uiso 0.506(12) 1 calc R . P A 2
C1E C 0.0257(11) 0.3860(12) -0.0396(7) 0.118(5) Uani 0.506(12) 1 d G . P A 2
H1E H -0.0019 0.3812 -0.1012 0.141 Uiso 0.506(12) 1 calc R . P A 2
C1D C -0.0304(9) 0.3908(14) 0.0055(9) 0.107(4) Uani 0.506(12) 1 d G . P A 2
H1D H -0.0955 0.3893 -0.0259 0.128 Uiso 0.506(12) 1 calc R . P A 2
C1 C 0.6054(3) 0.5007(3) 0.7706(2) 0.0621(8) Uani 1 1 d . . . . .
C2 C 0.5481(3) 0.4897(3) 0.6840(2) 0.0633(8) Uani 1 1 d . . . . .
C3 C 0.5606(2) 0.3916(2) 0.6554(2) 0.0574(7) Uani 1 1 d . . . . .
H3 H 0.4987 0.3631 0.6216 0.069 Uiso 1 1 calc R . . . .
C4 C 0.6084(2) 0.3443(3) 0.7488(2) 0.0597(7) Uani 1 1 d . . . . .
C5 C 0.5301(3) 0.2993(3) 0.7682(2) 0.0625(8) Uani 1 1 d . . . . .
H5 H 0.4690 0.3294 0.7345 0.075 Uiso 1 1 calc R . . . .
C6 C 0.6773(3) 0.2650(3) 0.7606(3) 0.0714(9) Uani 1 1 d . . . . .
H6A H 0.7081 0.2732 0.7218 0.086 Uiso 1 1 calc R . . . .
H6B H 0.7246 0.2611 0.8215 0.086 Uiso 1 1 calc R . . . .
C7 C 0.61575(17) 0.18025(17) 0.73549(18) 0.0722(9) Uani 1 1 d . . . . .
C8 C 0.53167(19) 0.20010(15) 0.74011(17) 0.0691(9) Uani 1 1 d G . . . .
C9 C 0.46329(18) 0.1306(2) 0.7196(2) 0.0870(12) Uani 1 1 d G . . . .
H9 H 0.4070 0.1439 0.7227 0.104 Uiso 1 1 calc R . . . .
C10 C 0.4790(3) 0.04132(19) 0.6945(2) 0.112(2) Uani 1 1 d G . . . .
H10 H 0.4332 -0.0052 0.6807 0.134 Uiso 1 1 calc R . . . .
C11 C 0.5631(3) 0.02146(15) 0.6898(3) 0.112(2) Uani 1 1 d G . . . .
H11 H 0.5736 -0.0383 0.6730 0.134 Uiso 1 1 calc R . . . .
C12 C 0.6314(2) 0.0909(2) 0.7104(2) 0.0935(14) Uani 1 1 d G . . . .
H12 H 0.6877 0.0776 0.7073 0.112 Uiso 1 1 calc R . . . .
C13 C 0.6277(3) 0.5838(3) 0.8318(3) 0.0772(10) Uani 1 1 d . . . . .
H13C H 0.6069 0.6409 0.7967 0.093 Uiso 1 1 calc R . . . .
H13D H 0.6953 0.5879 0.8662 0.093 Uiso 1 1 calc R . . . .
C14 C 0.5812(3) 0.5779(3) 0.8951(3) 0.0684(9) Uani 1 1 d . . . . .
C15 C 0.6331(3) 0.5899(3) 0.9844(3) 0.0798(11) Uani 1 1 d . . . . .
H15 H 0.6978 0.5986 1.0072 0.096 Uiso 1 1 calc R . . . .
C16 C 0.5899(4) 0.5893(3) 1.0415(3) 0.0829(11) Uani 1 1 d . . . . .
H16 H 0.6254 0.5997 1.1018 0.100 Uiso 1 1 calc R . . . .
C17 C 0.4961(4) 0.5737(3) 1.0094(3) 0.0850(12) Uani 1 1 d . . . . .
H17 H 0.4674 0.5726 1.0477 0.102 Uiso 1 1 calc R . . . .
C18 C 0.4440(3) 0.5597(4) 0.9206(4) 0.0861(12) Uani 1 1 d . . . . .
H18 H 0.3798 0.5484 0.8987 0.103 Uiso 1 1 calc R . . . .
C19 C 0.4855(3) 0.5621(4) 0.8630(3) 0.0800(11) Uani 1 1 d . . . . .
H19 H 0.4493 0.5531 0.8025 0.096 Uiso 1 1 calc R . . . .
C20 C 0.4871(3) 0.5630(3) 0.6258(3) 0.0777(10) Uani 1 1 d . . . . .
C21 C 0.4438(4) 0.5444(4) 0.5278(3) 0.0992(15) Uani 1 1 d . . . . .
H21D H 0.4915 0.5478 0.5066 0.149 Uiso 1 1 calc GR . . . .
H21E H 0.3963 0.5908 0.4979 0.149 Uiso 1 1 calc GR . . . .
H21F H 0.4160 0.4827 0.5162 0.149 Uiso 1 1 calc GR . . . .
C26 C 0.6422(3) 0.3184(3) 0.4812(3) 0.0797(11) Uani 1 1 d . U . . .
H26 H 0.6255 0.2746 0.4355 0.096 Uiso 1 1 d R . . . .
C27 C 0.5931(3) 0.3236(3) 0.5325(3) 0.0708(9) Uani 1 1 d . . . . .
H27 H 0.5430 0.2827 0.5206 0.085 Uiso 1 1 calc R . . . .
C22 C 0.6163(2) 0.3875(2) 0.6006(2) 0.0576(7) Uani 1 1 d . . . . .
C23 C 0.6903(3) 0.4482(3) 0.6167(3) 0.0686(9) Uani 1 1 d . . . . .
H23 H 0.7070 0.4923 0.6622 0.082 Uiso 1 1 calc R . . . .
C24 C 0.7401(3) 0.4441(3) 0.5659(3) 0.0715(9) Uani 1 1 d . . . . .
H24 H 0.7906 0.4843 0.5775 0.086 Uiso 1 1 calc R . . . .
C25 C 0.7133(3) 0.3795(3) 0.4978(2) 0.0688(9) Uani 1 1 d . . . . .
C28 C 0.4945(3) 0.3067(3) 0.8921(3) 0.0649(8) Uani 1 1 d . . . . .
C29 C 0.5359(3) 0.3242(3) 0.9901(2) 0.0630(8) Uani 1 1 d . . . . .
C30 C 0.6277(3) 0.3508(3) 1.0363(3) 0.0727(9) Uani 1 1 d . . . . .
H30 H 0.6668 0.3560 1.0079 0.087 Uiso 1 1 calc R . . . .
C31 C 0.6612(3) 0.3697(4) 1.1255(3) 0.0875(12) Uani 1 1 d D . . . .
C32 C 0.6085(4) 0.3610(4) 1.1716(3) 0.0853(12) Uani 1 1 d . . . . .
H32 H 0.6330 0.3729 1.2322 0.102 Uiso 1 1 calc R . . . .
C33 C 0.5166(4) 0.3337(3) 1.1229(3) 0.0758(11) Uani 1 1 d . . . . .
C34 C 0.4785(3) 0.3172(3) 1.0330(3) 0.0696(9) Uani 1 1 d . . . . .
H34 H 0.4153 0.3017 1.0018 0.083 Uiso 1 1 calc R . . . .
Cl1 Cl 0.77527(11) 0.37646(13) 0.43250(9) 0.1077(4) Uani 1 1 d . . . . .
N1 N 0.7649(16) 0.3767(16) 1.1724(13) 0.099(2) Uani 0.349(14) 1 d D U P C 1
N2 N 0.4559(4) 0.3240(3) 1.1695(3) 0.0959(13) Uani 1 1 d . . . . .
O1 O 0.65307(17) 0.4212(2) 0.80908(16) 0.0660(6) Uani 1 1 d . . . . .
O2 O 0.4674(3) 0.6342(3) 0.6536(3) 0.1197(14) Uani 1 1 d . . . . .
O3 O 0.55985(18) 0.3053(2) 0.86293(16) 0.0679(6) Uani 1 1 d . . . . .
O4 O 0.4122(2) 0.2952(3) 0.8469(2) 0.0897(9) Uani 1 1 d . . . . .
O5 O 0.8138(13) 0.3563(19) 1.1386(15) 0.133(3) Uani 0.349(14) 1 d . U P C 1
O6 O 0.790(3) 0.4128(18) 1.2451(16) 0.146(4) Uani 0.349(14) 1 d D U P C 1
O7 O 0.4922(4) 0.3227(3) 1.2493(3) 0.1226(16) Uani 1 1 d . . . . .
O8 O 0.3722(4) 0.3183(4) 1.1243(4) 0.1298(16) Uani 1 1 d . . . . .
N1A N 0.7539(8) 0.4198(9) 1.1725(6) 0.099(2) Uani 0.651(14) 1 d D U P C 2
O5A O 0.8064(6) 0.4195(11) 1.1370(7) 0.133(3) Uani 0.651(14) 1 d . U P C 2
O6A O 0.7727(12) 0.4605(10) 1.2402(8) 0.146(4) Uani 0.651(14) 1 d . U P C 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
C1' C2' 1.331(6) . ?
C1' C13' 1.523(19) . ?
C1' O1' 1.371(5) . ?
C1' C1A 1.503(19) . ?
C2' C3' 1.515(5) . ?
C2' C20' 1.469(6) . ?
C3' H3' 0.9800 . ?
C3' C4' 1.558(5) . ?
C3' C22' 1.516(4) . ?
C4' C5' 1.549(5) . ?
C4' C6' 1.527(5) . ?
C4' O1' 1.445(4) . ?
C5' H5' 0.9800 . ?
C5' C8' 1.493(5) . ?
C5' O3' 1.453(4) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.496(5) . ?
C7' C8' 1.384(5) . ?
C7' C12' 1.396(6) . ?
C8' C9' 1.381(6) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.377(7) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.376(9) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.387(8) . ?
C12' H12' 0.9300 . ?
C13' H13A 0.9700 . ?
C13' H13B 0.9700 . ?
C13' C14' 1.537(17) . ?
C14' C19' 1.3900 . ?
C14' C15' 1.3900 . ?
C19' H19' 0.9300 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9300 . ?
C18' C17' 1.3900 . ?
C17' H17' 0.9300 . ?
C17' C16' 1.3900 . ?
C16' H16' 0.9300 . ?
C16' C15' 1.3900 . ?
C15' H15' 0.9300 . ?
C20' C21' 1.493(7) . ?
C20' O2' 1.214(6) . ?
C21' H21A 0.9600 . ?
C21' H21B 0.9600 . ?
C21' H21C 0.9600 . ?
C22' C27' 1.3900 . ?
C22' C23' 1.3900 . ?
C27' H27' 0.9300 . ?
C27' C26' 1.3900 . ?
C26' H26' 0.9300 . ?
C26' C25' 1.3900 . ?
C25' C24' 1.3900 . ?
C25' Cl1' 1.720(2) . ?
C24' H24' 0.9300 . ?
C24' C23' 1.3899 . ?
C23' H23' 0.9300 . ?
C28' C29' 1.495(5) . ?
C28' O3' 1.333(4) . ?
C28' O4' 1.188(5) . ?
C29' C30' 1.386(5) . ?
C29' C34' 1.381(5) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.364(5) . ?
C31' C32' 1.372(6) . ?
C31' N1' 1.471(4) . ?
C32' H32' 0.9300 . ?
C32' C33' 1.386(5) . ?
C33' C34' 1.378(5) . ?
C33' N2' 1.485(16) . ?
C33' N2'A 1.47(3) . ?
C34' H34' 0.9300 . ?
N1' O5' 1.232(5) . ?
N1' O6' 1.209(5) . ?
N2' O7' 1.305(16) . ?
N2' O8' 1.199(12) . ?
N2'A O7'A 1.51(3) . ?
N2'A O8'A 1.16(2) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.506(17) . ?
C1C H1C 0.9300 . ?
C1C C1B 1.3900 . ?
C1C C1D 1.3900 . ?
C1B C1G 1.3900 . ?
C1G H1G 0.9300 . ?
C1G C1F 1.3900 . ?
C1F H1F 0.9300 . ?
C1F C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9300 . ?
C1 C2 1.343(6) . ?
C1 C13 1.499(5) . ?
C1 O1 1.354(5) . ?
C2 C3 1.511(5) . ?
C2 C20 1.464(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.562(5) . ?
C3 C22 1.520(5) . ?
C4 C5 1.544(5) . ?
C4 C6 1.516(5) . ?
C4 O1 1.444(4) . ?
C5 H5 0.9800 . ?
C5 C8 1.486(4) . ?
C5 O3 1.445(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.488(5) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C14 1.526(5) . ?
C14 C15 1.368(6) . ?
C14 C19 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.500(7) . ?
C20 O2 1.207(6) . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C26 H26 0.9297 . ?
C26 C27 1.383(6) . ?
C26 C25 1.348(6) . ?
C27 H27 0.9300 . ?
C27 C22 1.375(5) . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 Cl1 1.750(4) . ?
C28 C29 1.499(5) . ?
C28 O3 1.317(5) . ?
C28 O4 1.198(5) . ?
C29 C30 1.367(6) . ?
C29 C34 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 C32 1.361(7) . ?
C31 N1 1.48(2) . ?
C31 N1A 1.507(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 C34 1.376(6) . ?
C33 N2 1.478(5) . ?
C34 H34 0.9300 . ?
N1 O5 1.17(3) . ?
N1 O6 1.22(2) . ?
N2 O7 1.202(7) . ?
N2 O8 1.208(7) . ?
N1A O5A 1.208(15) . ?
N1A O6A 1.188(15) . ?

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' C13' 135.1(17) . . ?
C2' C1' O1' 113.7(3) . . ?
C2' C1' C1A 129.4(16) . . ?
O1' C1' C13' 110.3(17) . . ?
O1' C1' C1A 116.4(16) . . ?
C1' C2' C3' 108.9(3) . . ?
C1' C2' C20' 126.3(4) . . ?
C20' C2' C3' 124.8(3) . . ?
C2' C3' H3' 108.8 . . ?
C2' C3' C4' 99.8(3) . . ?
C2' C3' C22' 114.0(3) . . ?
C4' C3' H3' 108.8 . . ?
C22' C3' H3' 108.8 . . ?
C22' C3' C4' 116.1(3) . . ?
C5' C4' C3' 108.4(3) . . ?
C6' C4' C3' 117.6(3) . . ?
C6' C4' C5' 103.4(3) . . ?
O1' C4' C3' 104.8(3) . . ?
O1' C4' C5' 110.6(3) . . ?
O1' C4' C6' 112.0(3) . . ?
C4' C5' H5' 112.4 . . ?
C8' C5' C4' 101.8(3) . . ?
C8' C5' H5' 112.4 . . ?
O3' C5' C4' 105.3(2) . . ?
O3' C5' H5' 112.4 . . ?
O3' C5' C8' 112.0(3) . . ?
C4' C6' H6'A 111.5 . . ?
C4' C6' H6'B 111.5 . . ?
H6'A C6' H6'B 109.3 . . ?
C7' C6' C4' 101.5(3) . . ?
C7' C6' H6'A 111.5 . . ?
C7' C6' H6'B 111.5 . . ?
C8' C7' C6' 111.1(3) . . ?
C8' C7' C12' 119.7(4) . . ?
C12' C7' C6' 129.2(4) . . ?
C7' C8' C5' 109.2(3) . . ?
C9' C8' C5' 129.2(4) . . ?
C9' C8' C7' 121.6(4) . . ?
C8' C9' H9' 120.8 . . ?
C10' C9' C8' 118.3(4) . . ?
C10' C9' H9' 120.8 . . ?
C9' C10' H10' 119.5 . . ?
C11' C10' C9' 120.9(5) . . ?
C11' C10' H10' 119.5 . . ?
C10' C11' H11' 119.5 . . ?
C10' C11' C12' 121.1(5) . . ?
C12' C11' H11' 119.5 . . ?
C7' C12' H12' 120.8 . . ?
C11' C12' C7' 118.3(5) . . ?
C11' C12' H12' 120.8 . . ?
C1' C13' H13A 107.7 . . ?
C1' C13' H13B 107.7 . . ?
C1' C13' C14' 118.4(15) . . ?
H13A C13' H13B 107.1 . . ?
C14' C13' H13A 107.7 . . ?
C14' C13' H13B 107.7 . . ?
C19' C14' C13' 120.1(15) . . ?
C19' C14' C15' 120.0 . . ?
C15' C14' C13' 119.9(15) . . ?
C14' C19' H19' 120.0 . . ?
C14' C19' C18' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C2' C20' C21' 117.7(4) . . ?
O2' C20' C2' 123.0(4) . . ?
O2' C20' C21' 119.3(4) . . ?
C20' C21' H21A 109.5 . . ?
C20' C21' H21B 109.5 . . ?
C20' C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
C27' C22' C3' 119.50(18) . . ?
C27' C22' C23' 120.0 . . ?
C23' C22' C3' 120.50(18) . . ?
C22' C27' H27' 120.0 . . ?
C26' C27' C22' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' Cl1' 119.16(17) . . ?
C24' C25' Cl1' 120.83(17) . . ?
C25' C24' H24' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
O3' C28' C29' 111.4(3) . . ?
O4' C28' C29' 123.8(3) . . ?
O4' C28' O3' 124.8(3) . . ?
C30' C29' C28' 118.3(3) . . ?
C34' C29' C28' 121.9(3) . . ?
C34' C29' C30' 119.7(3) . . ?
C29' C30' H30' 120.2 . . ?
C31' C30' C29' 119.6(3) . . ?
C31' C30' H30' 120.2 . . ?
C30' C31' C32' 122.8(3) . . ?
C30' C31' N1' 119.6(3) . . ?
C32' C31' N1' 117.6(3) . . ?
C31' C32' H32' 121.8 . . ?
C31' C32' C33' 116.4(3) . . ?
C33' C32' H32' 121.8 . . ?
C32' C33' N2' 119.5(6) . . ?
C32' C33' N2'A 114.0(9) . . ?
C34' C33' C32' 122.8(4) . . ?
C34' C33' N2' 117.0(6) . . ?
C34' C33' N2'A 121.9(10) . . ?
C29' C34' H34' 120.6 . . ?
C33' C34' C29' 118.8(3) . . ?
C33' C34' H34' 120.6 . . ?
O5' N1' C31' 116.3(4) . . ?
O6' N1' C31' 118.7(4) . . ?
O6' N1' O5' 125.0(4) . . ?
O7' N2' C33' 112.1(9) . . ?
O8' N2' C33' 123.4(12) . . ?
O8' N2' O7' 119.6(13) . . ?
C1' O1' C4' 106.6(3) . . ?
C28' O3' C5' 117.0(3) . . ?
C33' N2'A O7'A 101.0(15) . . ?
O8'A N2'A C33' 114(2) . . ?
O8'A N2'A O7'A 119(2) . . ?
C1' C1A H1AA 110.6 . . ?
C1' C1A H1AB 110.6 . . ?
C1' C1A C1B 105.8(14) . . ?
H1AA C1A H1AB 108.7 . . ?
C1B C1A H1AA 110.6 . . ?
C1B C1A H1AB 110.6 . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1B C1A 122.1(15) . . ?
C1G C1B C1A 117.8(14) . . ?
C1G C1B C1C 120.0 . . ?
C1B C1G H1G 120.0 . . ?
C1F C1G C1B 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C1G C1F H1F 120.0 . . ?
C1E C1F C1G 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C2 C1 C13 132.5(4) . . ?
C2 C1 O1 113.1(3) . . ?
O1 C1 C13 114.3(3) . . ?
C1 C2 C3 109.1(3) . . ?
C1 C2 C20 125.3(4) . . ?
C20 C2 C3 125.5(3) . . ?
C2 C3 H3 109.2 . . ?
C2 C3 C4 98.8(3) . . ?
C2 C3 C22 114.5(3) . . ?
C4 C3 H3 109.2 . . ?
C22 C3 H3 109.2 . . ?
C22 C3 C4 115.4(3) . . ?
C5 C4 C3 107.6(3) . . ?
C6 C4 C3 117.3(3) . . ?
C6 C4 C5 105.1(3) . . ?
O1 C4 C3 104.6(3) . . ?
O1 C4 C5 111.1(3) . . ?
O1 C4 C6 111.3(3) . . ?
C4 C5 H5 112.2 . . ?
C8 C5 C4 101.6(3) . . ?
C8 C5 H5 112.2 . . ?
O3 C5 C4 107.1(3) . . ?
O3 C5 H5 112.2 . . ?
O3 C5 C8 111.1(3) . . ?
C4 C6 H6A 111.2 . . ?
C4 C6 H6B 111.2 . . ?
H6A C6 H6B 109.2 . . ?
C7 C6 C4 102.6(3) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C8 C7 C6 110.1(2) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C6 129.9(2) . . ?
C7 C8 C5 110.8(2) . . ?
C9 C8 C5 129.2(2) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C1 C13 H13C 109.0 . . ?
C1 C13 H13D 109.0 . . ?
C1 C13 C14 112.8(3) . . ?
H13C C13 H13D 107.8 . . ?
C14 C13 H13C 109.0 . . ?
C14 C13 H13D 109.0 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 C19 118.8(4) . . ?
C19 C14 C13 120.6(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C2 C20 C21 117.4(4) . . ?
O2 C20 C2 122.8(4) . . ?
O2 C20 C21 119.7(4) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.5(4) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 C26 121.8(4) . . ?
C22 C27 H27 119.1 . . ?
C27 C22 C3 120.5(3) . . ?
C27 C22 C23 118.2(3) . . ?
C23 C22 C3 121.3(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 Cl1 119.7(3) . . ?
C24 C25 Cl1 118.5(3) . . ?
O3 C28 C29 111.4(3) . . ?
O4 C28 C29 123.6(3) . . ?
O4 C28 O3 124.9(4) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 C34 119.9(4) . . ?
C34 C29 C28 118.8(3) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 N1 114.0(10) . . ?
C30 C31 N1A 119.3(6) . . ?
C32 C31 C30 123.5(5) . . ?
C32 C31 N1 120.8(10) . . ?
C32 C31 N1A 116.2(6) . . ?
C31 C32 H32 122.1 . . ?
C31 C32 C33 115.9(4) . . ?
C33 C32 H32 122.1 . . ?
C32 C33 N2 118.1(4) . . ?
C34 C33 C32 123.0(4) . . ?
C34 C33 N2 118.8(5) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.7(4) . . ?
C33 C34 H34 120.7 . . ?
O5 N1 C31 122.4(18) . . ?
O5 N1 O6 126(3) . . ?
O6 N1 C31 111(3) . . ?
O7 N2 C33 118.6(6) . . ?
O7 N2 O8 124.2(5) . . ?
O8 N2 C33 117.2(5) . . ?
C1 O1 C4 107.1(3) . . ?
C28 O3 C5 118.0(3) . . ?
O5A N1A C31 117.3(9) . . ?
O6A N1A C31 120.8(13) . . ?
O6A N1A O5A 121.8(13) . . ?

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' 15.3(4) . . . . ?
C1' C2' C3' C22' -109.1(3) . . . . ?
C1' C2' C20' C21' 168.7(5) . . . . ?
C1' C2' C20' O2' -10.0(8) . . . . ?
C1' C13' C14' C19' 140(2) . . . . ?
C1' C13' C14' C15' -39(4) . . . . ?
C1' C1A C1B C1C -46(3) . . . . ?
C1' C1A C1B C1G 137.3(19) . . . . ?
C2' C1' C13' C14' 92(3) . . . . ?
C2' C1' O1' C4' -15.0(4) . . . . ?
C2' C1' C1A C1B 114(2) . . . . ?
C2' C3' C4' C5' 94.9(3) . . . . ?
C2' C3' C4' C6' -148.4(3) . . . . ?
C2' C3' C4' O1' -23.2(3) . . . . ?
C2' C3' C22' C27' -129.5(3) . . . . ?
C2' C3' C22' C23' 50.3(3) . . . . ?
C3' C2' C20' C21' -9.4(7) . . . . ?
C3' C2' C20' O2' 171.9(5) . . . . ?
C3' C4' C5' C8' 91.0(3) . . . . ?
C3' C4' C5' O3' -152.0(3) . . . . ?
C3' C4' C6' C7' -85.7(3) . . . . ?
C3' C4' O1' C1' 23.9(4) . . . . ?
C3' C22' C27' C26' 179.8(3) . . . . ?
C3' C22' C23' C24' -179.8(3) . . . . ?
C4' C3' C22' C27' 115.4(3) . . . . ?
C4' C3' C22' C23' -64.8(3) . . . . ?
C4' C5' C8' C7' 22.2(4) . . . . ?
C4' C5' C8' C9' -157.7(4) . . . . ?
C4' C5' O3' C28' 158.9(3) . . . . ?
C4' C6' C7' C8' -21.2(4) . . . . ?
C4' C6' C7' C12' 158.5(4) . . . . ?
C5' C4' C6' C7' 33.7(3) . . . . ?
C5' C4' O1' C1' -92.8(3) . . . . ?
C5' C8' C9' C10' -179.1(4) . . . . ?
C6' C4' C5' C8' -34.5(3) . . . . ?
C6' C4' C5' O3' 82.5(3) . . . . ?
C6' C4' O1' C1' 152.5(3) . . . . ?
C6' C7' C8' C5' -0.8(4) . . . . ?
C6' C7' C8' C9' 179.1(4) . . . . ?
C6' C7' C12' C11' 179.6(5) . . . . ?
C7' C8' C9' C10' 1.0(7) . . . . ?
C8' C5' O3' C28' -91.3(4) . . . . ?
C8' C7' C12' C11' -0.6(7) . . . . ?
C8' C9' C10' C11' 0.0(9) . . . . ?
C9' C10' C11' C12' -1.4(11) . . . . ?
C10' C11' C12' C7' 1.7(9) . . . . ?
C12' C7' C8' C5' 179.4(4) . . . . ?
C12' C7' C8' C9' -0.7(6) . . . . ?
C13' C1' C2' C3' -169.1(12) . . . . ?
C13' C1' C2' C20' 12.5(14) . . . . ?
C13' C1' O1' C4' 155.9(10) . . . . ?
C13' C14' C19' C18' -180(2) . . . . ?
C13' C14' C15' C16' 180(2) . . . . ?
C14' C19' C18' C17' 0.0 . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
C19' C18' C17' C16' 0.0 . . . . ?
C18' C17' C16' C15' 0.0 . . . . ?
C17' C16' C15' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?
C20' C2' C3' C4' -166.3(4) . . . . ?
C20' C2' C3' C22' 69.3(5) . . . . ?
C22' C3' C4' C5' -142.1(3) . . . . ?
C22' C3' C4' C6' -25.4(4) . . . . ?
C22' C3' C4' O1' 99.7(3) . . . . ?
C22' C27' C26' C25' 0.0 . . . . ?
C27' C22' C23' C24' 0.0 . . . . ?
C27' C26' C25' C24' 0.0 . . . . ?
C27' C26' C25' Cl1' 179.0(2) . . . . ?
C26' C25' C24' C23' 0.0 . . . . ?
C25' C24' C23' C22' 0.0 . . . . ?
C23' C22' C27' C26' 0.0 . . . . ?
C28' C29' C30' C31' -175.0(3) . . . . ?
C28' C29' C34' C33' 176.2(4) . . . . ?
C29' C28' O3' C5' -169.8(3) . . . . ?
C29' C30' C31' C32' -1.6(6) . . . . ?
C29' C30' C31' N1' 175.7(3) . . . . ?
C30' C29' C34' C33' 0.1(6) . . . . ?
C30' C31' C32' C33' 0.5(6) . . . . ?
C30' C31' N1' O5' 16.1(5) . . . . ?
C30' C31' N1' O6' -163.0(4) . . . . ?
C31' C32' C33' C34' 1.0(7) . . . . ?
C31' C32' C33' N2' 171.4(6) . . . . ?
C31' C32' C33' N2'A -166.1(11) . . . . ?
C32' C31' N1' O5' -166.5(4) . . . . ?
C32' C31' N1' O6' 14.4(5) . . . . ?
C32' C33' C34' C29' -1.3(7) . . . . ?
C32' C33' N2' O7' 31.2(13) . . . . ?
C32' C33' N2' O8' -173.8(9) . . . . ?
C32' C33' N2'A O7'A -60.1(16) . . . . ?
C32' C33' N2'A O8'A 170.8(17) . . . . ?
C34' C29' C30' C31' 1.3(6) . . . . ?
C34' C33' N2' O7' -157.8(9) . . . . ?
C34' C33' N2' O8' -2.9(14) . . . . ?
C34' C33' N2'A O7'A 132.6(12) . . . . ?
C34' C33' N2'A O8'A 4(3) . . . . ?
Cl1' C25' C24' C23' -179.0(2) . . . . ?
N1' C31' C32' C33' -176.9(4) . . . . ?
N2' C33' C34' C29' -171.9(6) . . . . ?
O1' C1' C2' C3' -1.3(5) . . . . ?
O1' C1' C2' C20' -179.6(4) . . . . ?
O1' C1' C13' C14' -76(3) . . . . ?
O1' C1' C1A C1B -75(3) . . . . ?
O1' C4' C5' C8' -154.6(3) . . . . ?
O1' C4' C5' O3' -37.6(4) . . . . ?
O1' C4' C6' C7' 152.8(3) . . . . ?
O3' C5' C8' C7' -89.8(3) . . . . ?
O3' C5' C8' C9' 90.3(4) . . . . ?
O3' C28' C29' C30' -174.8(3) . . . . ?
O3' C28' C29' C34' 9.0(5) . . . . ?
O4' C28' C29' C30' 7.5(6) . . . . ?
O4' C28' C29' C34' -168.7(5) . . . . ?
O4' C28' O3' C5' 7.9(6) . . . . ?
N2'A C33' C34' C29' 164.9(12) . . . . ?
C1A C1' C2' C3' 170.6(13) . . . . ?
C1A C1' C2' C20' -7.7(14) . . . . ?
C1A C1' O1' C4' 172.0(10) . . . . ?
C1A C1B C1G C1F 177(2) . . . . ?
C1C C1B C1G C1F 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1B C1G C1F C1E 0.0 . . . . ?
C1G C1F C1E C1D 0.0 . . . . ?
C1F C1E C1D C1C 0.0 . . . . ?
C1D C1C C1B C1A -177(2) . . . . ?
C1D C1C C1B C1G 0.0 . . . . ?
C1 C2 C3 C4 18.3(4) . . . . ?
C1 C2 C3 C22 -105.0(3) . . . . ?
C1 C2 C20 C21 167.4(4) . . . . ?
C1 C2 C20 O2 -16.1(8) . . . . ?
C1 C13 C14 C15 128.9(4) . . . . ?
C1 C13 C14 C19 -52.4(6) . . . . ?
C2 C1 C13 C14 105.1(5) . . . . ?
C2 C1 O1 C4 -14.2(4) . . . . ?
C2 C3 C4 C5 92.6(3) . . . . ?
C2 C3 C4 C6 -149.3(3) . . . . ?
C2 C3 C4 O1 -25.6(3) . . . . ?
C2 C3 C22 C27 -143.9(4) . . . . ?
C2 C3 C22 C23 35.1(5) . . . . ?
C3 C2 C20 C21 -9.2(6) . . . . ?
C3 C2 C20 O2 167.3(5) . . . . ?
C3 C4 C5 C8 96.0(3) . . . . ?
C3 C4 C5 O3 -147.4(3) . . . . ?
C3 C4 C6 C7 -89.4(4) . . . . ?
C3 C4 O1 C1 25.3(3) . . . . ?
C3 C22 C23 C24 -179.5(4) . . . . ?
C4 C3 C22 C27 102.4(4) . . . . ?
C4 C3 C22 C23 -78.6(4) . . . . ?
C4 C5 C8 C7 18.5(3) . . . . ?
C4 C5 C8 C9 -161.5(2) . . . . ?
C4 C5 O3 C28 154.0(3) . . . . ?
C4 C6 C7 C8 -19.2(3) . . . . ?
C4 C6 C7 C12 161.0(2) . . . . ?
C5 C4 C6 C7 30.0(3) . . . . ?
C5 C4 O1 C1 -90.5(3) . . . . ?
C5 C8 C9 C10 -180.0(3) . . . . ?
C6 C4 C5 C8 -29.7(3) . . . . ?
C6 C4 C5 O3 86.9(3) . . . . ?
C6 C4 O1 C1 152.8(3) . . . . ?
C6 C7 C8 C5 0.2(3) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 C11 179.8(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C5 O3 C28 -95.9(4) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C5 180.0(2) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 C1 C2 C3 174.9(4) . . . . ?
C13 C1 C2 C20 -2.2(7) . . . . ?
C13 C1 O1 C4 166.8(3) . . . . ?
C13 C14 C15 C16 176.7(4) . . . . ?
C13 C14 C19 C18 -178.1(5) . . . . ?
C14 C15 C16 C17 2.1(7) . . . . ?
C15 C14 C19 C18 0.7(7) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C14 0.7(8) . . . . ?
C19 C14 C15 C16 -2.0(7) . . . . ?
C20 C2 C3 C4 -164.7(4) . . . . ?
C20 C2 C3 C22 72.1(5) . . . . ?
C26 C27 C22 C3 179.7(4) . . . . ?
C26 C27 C22 C23 0.7(6) . . . . ?
C27 C26 C25 C24 2.3(7) . . . . ?
C27 C26 C25 Cl1 -178.6(4) . . . . ?
C27 C22 C23 C24 -0.5(6) . . . . ?
C22 C3 C4 C5 -144.9(3) . . . . ?
C22 C3 C4 C6 -26.8(5) . . . . ?
C22 C3 C4 O1 97.0(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C23 C24 C25 Cl1 178.8(3) . . . . ?
C25 C26 C27 C22 -1.6(7) . . . . ?
C28 C29 C30 C31 177.4(4) . . . . ?
C28 C29 C34 C33 -179.7(4) . . . . ?
C29 C28 O3 C5 -173.5(3) . . . . ?
C29 C30 C31 C32 1.8(8) . . . . ?
C29 C30 C31 N1 167.0(10) . . . . ?
C29 C30 C31 N1A -166.1(7) . . . . ?
C30 C29 C34 C33 -2.7(6) . . . . ?
C30 C31 C32 C33 -1.4(8) . . . . ?
C30 C31 N1 O5 -9(2) . . . . ?
C30 C31 N1 O6 165.3(17) . . . . ?
C30 C31 N1A O5A -19.1(12) . . . . ?
C30 C31 N1A O6A 158.5(9) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C31 C32 C33 N2 -179.5(4) . . . . ?
C32 C31 N1 O5 156.7(19) . . . . ?
C32 C31 N1 O6 -29(2) . . . . ?
C32 C31 N1A O5A 172.2(9) . . . . ?
C32 C31 N1A O6A -10.1(12) . . . . ?
C32 C33 C34 C29 3.1(6) . . . . ?
C32 C33 N2 O7 -13.9(6) . . . . ?
C32 C33 N2 O8 165.8(5) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
C34 C33 N2 O7 167.7(4) . . . . ?
C34 C33 N2 O8 -12.6(7) . . . . ?
N1 C31 C32 C33 -165.7(11) . . . . ?
N2 C33 C34 C29 -178.5(4) . . . . ?
O1 C1 C2 C3 -3.9(4) . . . . ?
O1 C1 C2 C20 179.1(3) . . . . ?
O1 C1 C13 C14 -76.2(4) . . . . ?
O1 C4 C5 C8 -150.1(3) . . . . ?
O1 C4 C5 O3 -33.5(4) . . . . ?
O1 C4 C6 C7 150.3(3) . . . . ?
O3 C5 C8 C7 -95.1(3) . . . . ?
O3 C5 C8 C9 84.9(3) . . . . ?
O3 C28 C29 C30 10.2(5) . . . . ?
O3 C28 C29 C34 -172.8(3) . . . . ?
O4 C28 C29 C30 -170.1(4) . . . . ?
O4 C28 C29 C34 6.9(6) . . . . ?
O4 C28 O3 C5 6.8(6) . . . . ?
N1A C31 C32 C33 166.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.277 0.256 0.526 219.4 43.4 ?
2 0.723 0.756 0.474 219.4 43.1 ?

_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 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.891
