# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2049253'
loop_
_audit_author_name
_audit_author_address
'Jie HAN'
;Nankai University
China
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_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         '4(C36 H29 F O3), 0.5(C2 Cl4)'
_chemical_formula_sum            'C145 H116 Cl2 F4 O12'
_chemical_formula_weight         2197.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.961(4)
_cell_length_b                   12.157(2)
_cell_length_c                   26.684(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.70(3)
_cell_angle_gamma                90
_cell_volume                     5636(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7911
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8465
_cell_measurement_theta_min      1.6751
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8653
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         1.236
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7335
_reflns_number_total             9946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.128
_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)+(0.1430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C73-Cl1 = C73-Cl2
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C73 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C73(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34),
  C35(H35), C38(H38), C39(H39), C46(H46), C47(H47), C48(H48), C49(H49),
 C53(H53), C56(H56), C57(H57), C60(H60), C61(H61), C63(H63), C64(H64), C67(H67),
  C68(H68), C70(H70), C71(H71)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C65(H65A,H65B,H65C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.03762(17) 0.0849(2) 0.48649(10) 0.0681(8) Uani 1 1 d . . . . .
F2 F 0.48391(16) 0.6699(2) 0.45901(9) 0.0640(7) Uani 1 1 d . . . . .
O1 O 0.20243(14) 0.16464(17) 0.19320(9) 0.0335(6) Uani 1 1 d . . . . .
O2 O 0.33191(19) 0.2166(3) -0.00232(10) 0.0625(9) Uani 1 1 d . . . . .
O3 O -0.00296(17) 0.5900(2) 0.15417(11) 0.0532(8) Uani 1 1 d . . . . .
O4 O 0.70625(14) 0.59134(17) 0.19021(9) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.89723(17) 0.5195(2) 0.02370(10) 0.0492(7) Uani 1 1 d . . . . .
O6 O 0.48732(18) 0.1867(2) 0.12312(11) 0.0565(8) Uani 1 1 d . . . . .
C1 C 0.0930(3) 0.1214(3) 0.46386(16) 0.0490(11) Uani 1 1 d . . . . .
C2 C 0.1545(3) 0.1800(3) 0.49396(17) 0.0545(12) Uani 1 1 d . . . . .
H2 H 0.1587 0.1931 0.5297 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2100(3) 0.2192(3) 0.47001(15) 0.0473(10) Uani 1 1 d . . . . .
H3 H 0.2522 0.2614 0.4892 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2031(2) 0.1960(3) 0.41803(14) 0.0363(9) Uani 1 1 d . . . . .
C5 C 0.2561(2) 0.2332(3) 0.38535(13) 0.0357(9) Uani 1 1 d . . . . .
C6 C 0.2155(2) 0.1840(3) 0.33275(13) 0.0325(8) Uani 1 1 d . . . . .
C7 C 0.2357(2) 0.1991(3) 0.28500(13) 0.0319(8) Uani 1 1 d . . . . .
C8 C 0.1885(2) 0.1511(3) 0.24073(13) 0.0311(8) Uani 1 1 d . . . . .
C9 C 0.1261(2) 0.0801(2) 0.24295(13) 0.0298(8) Uani 1 1 d . . . . .
C10 C 0.0836(2) 0.0243(3) 0.19820(14) 0.0350(8) Uani 1 1 d . . . . .
H10 H 0.0967 0.0346 0.1662 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0240(2) -0.0443(3) 0.20041(15) 0.0367(9) Uani 1 1 d . . . . .
H11 H -0.0042 -0.0813 0.1702 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0048(2) -0.0592(3) 0.24809(15) 0.0392(9) Uani 1 1 d . . . . .
H12 H -0.0366 -0.1067 0.2497 0.047 Uiso 1 1 calc R . . . .
C13 C 0.0447(2) -0.0065(3) 0.29217(15) 0.0362(9) Uani 1 1 d . . . . .
H13 H 0.0306 -0.0181 0.3237 0.043 Uiso 1 1 calc R . . . .
C14 C 0.1069(2) 0.0652(3) 0.29140(14) 0.0325(8) Uani 1 1 d . . . . .
C15 C 0.1517(2) 0.1231(3) 0.33558(13) 0.0314(8) Uani 1 1 d . . . . .
C16 C 0.1423(2) 0.1329(3) 0.38894(14) 0.0339(8) Uani 1 1 d . . . . .
C17 C 0.0853(3) 0.0961(3) 0.41217(16) 0.0432(10) Uani 1 1 d . . . . .
H17 H 0.0426 0.0548 0.3931 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3377(2) 0.1841(3) 0.40724(15) 0.0463(10) Uani 1 1 d . . . . .
H18A H 0.3350 0.1037 0.4053 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.3574 0.2067 0.4435 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.3723 0.2110 0.3868 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.2589(3) 0.3595(3) 0.38314(15) 0.0448(10) Uani 1 1 d . . . . .
H19A H 0.2911 0.3821 0.3603 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.2806 0.3886 0.4180 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.2066 0.3882 0.3697 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.3019(2) 0.2599(3) 0.27742(14) 0.0332(8) Uani 1 1 d . . . . .
H20 H 0.3435 0.2765 0.3064 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3047(2) 0.2927(3) 0.23003(13) 0.0324(8) Uani 1 1 d . . . . .
H21 H 0.3489 0.3297 0.2250 0.039 Uiso 1 1 calc R . . . .
C22 C 0.2368(2) 0.2702(3) 0.18462(13) 0.0311(8) Uani 1 1 d . . . . .
C23 C 0.2615(2) 0.2565(3) 0.13448(13) 0.0332(8) Uani 1 1 d . . . . .
C24 C 0.2636(2) 0.1536(3) 0.11141(14) 0.0422(10) Uani 1 1 d . . . . .
H24 H 0.2486 0.0897 0.1269 0.051 Uiso 1 1 calc R . . . .
C25 C 0.2874(3) 0.1444(3) 0.06623(15) 0.0505(11) Uani 1 1 d . . . . .
H25 H 0.2884 0.0739 0.0510 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3097(2) 0.2349(3) 0.04277(14) 0.0437(10) Uani 1 1 d . . . . .
C27 C 0.3086(2) 0.3377(3) 0.06507(15) 0.0439(10) Uani 1 1 d . . . . .
H27 H 0.3240 0.4011 0.0495 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2844(2) 0.3467(3) 0.11063(15) 0.0406(9) Uani 1 1 d . . . . .
H28 H 0.2837 0.4173 0.1258 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3702(3) 0.3033(5) -0.02146(18) 0.088(2) Uani 1 1 d . . . . .
H29A H 0.3353 0.3662 -0.0309 0.132 Uiso 1 1 calc GR . . . .
H29B H 0.3859 0.2779 -0.0521 0.132 Uiso 1 1 calc GR . . . .
H29C H 0.4159 0.3256 0.0054 0.132 Uiso 1 1 calc GR . . . .
C30 C 0.1739(2) 0.3586(3) 0.17885(13) 0.0300(8) Uani 1 1 d . . . . .
C31 C 0.1147(2) 0.3622(3) 0.13315(14) 0.0359(9) Uani 1 1 d . . . . .
H31 H 0.1147 0.3108 0.1063 0.043 Uiso 1 1 calc R . . . .
C32 C 0.0563(2) 0.4389(3) 0.12640(14) 0.0385(9) Uani 1 1 d . . . . .
H32 H 0.0165 0.4401 0.0952 0.046 Uiso 1 1 calc R . . . .
C33 C 0.0559(2) 0.5142(3) 0.16549(14) 0.0370(9) Uani 1 1 d . . . . .
C34 C 0.1131(2) 0.5119(3) 0.21115(14) 0.0357(9) Uani 1 1 d . . . . .
H34 H 0.1121 0.5622 0.2382 0.043 Uiso 1 1 calc R . . . .
C35 C 0.1724(2) 0.4349(3) 0.21715(14) 0.0335(8) Uani 1 1 d . . . . .
H35 H 0.2126 0.4348 0.2482 0.040 Uiso 1 1 calc R . . . .
C36 C -0.0191(3) 0.6477(3) 0.19692(18) 0.0581(12) Uani 1 1 d . . . . .
H36A H -0.0299 0.5947 0.2218 0.087 Uiso 1 1 calc GR . . . .
H36B H -0.0639 0.6954 0.1844 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.0255 0.6926 0.2139 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.5439(3) 0.6317(3) 0.44119(16) 0.0476(10) Uani 1 1 d . . . . .
C38 C 0.5958(3) 0.5616(3) 0.47253(15) 0.0499(11) Uani 1 1 d . . . . .
H38 H 0.5905 0.5411 0.5058 0.060 Uiso 1 1 calc R . . . .
C39 C 0.6559(3) 0.5221(3) 0.45387(15) 0.0507(11) Uani 1 1 d . . . . .
H39 H 0.6923 0.4731 0.4744 0.061 Uiso 1 1 calc R . . . .
C40 C 0.6633(2) 0.5536(3) 0.40551(14) 0.0388(9) Uani 1 1 d . . . . .
C41 C 0.7219(2) 0.5151(3) 0.37789(13) 0.0362(9) Uani 1 1 d . . . . .
C42 C 0.6931(2) 0.5694(2) 0.32481(13) 0.0297(8) Uani 1 1 d . . . . .
C43 C 0.7214(2) 0.5536(3) 0.28048(13) 0.0315(8) Uani 1 1 d . . . . .
C44 C 0.6821(2) 0.6037(3) 0.23477(13) 0.0302(8) Uani 1 1 d . . . . .
C45 C 0.6187(2) 0.6761(3) 0.23182(13) 0.0296(8) Uani 1 1 d . . . . .
C46 C 0.5822(2) 0.7284(3) 0.18471(14) 0.0329(8) Uani 1 1 d . . . . .
H46 H 0.6000 0.7155 0.1546 0.039 Uiso 1 1 calc R . . . .
C47 C 0.5210(2) 0.7979(3) 0.18225(14) 0.0360(9) Uani 1 1 d . . . . .
H47 H 0.4962 0.8324 0.1504 0.043 Uiso 1 1 calc R . . . .
C48 C 0.4951(2) 0.8178(3) 0.22703(14) 0.0371(9) Uani 1 1 d . . . . .
H48 H 0.4536 0.8673 0.2253 0.045 Uiso 1 1 calc R . . . .
C49 C 0.5288(2) 0.7669(3) 0.27292(13) 0.0326(8) Uani 1 1 d . . . . .
H49 H 0.5099 0.7806 0.3025 0.039 Uiso 1 1 calc R . . . .
C50 C 0.5916(2) 0.6940(2) 0.27700(13) 0.0293(8) Uani 1 1 d . . . . .
C51 C 0.6291(2) 0.6351(3) 0.32345(13) 0.0317(8) Uani 1 1 d . . . . .
C52 C 0.6090(2) 0.6251(3) 0.37420(13) 0.0321(8) Uani 1 1 d . . . . .
C53 C 0.5481(2) 0.6651(3) 0.39267(14) 0.0409(9) Uani 1 1 d . . . . .
H53 H 0.5109 0.7137 0.3725 0.049 Uiso 1 1 calc R . . . .
C54 C 0.8024(2) 0.5596(3) 0.40673(15) 0.0491(11) Uani 1 1 d . . . . .
H54A H 0.8009 0.6402 0.4077 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.8406 0.5361 0.3885 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.8165 0.5308 0.4422 0.074 Uiso 1 1 calc GR . . . .
C55 C 0.7227(2) 0.3891(3) 0.37394(15) 0.0451(10) Uani 1 1 d . . . . .
H55A H 0.7384 0.3573 0.4088 0.068 Uiso 1 1 calc GR . . . .
H55B H 0.7592 0.3668 0.3541 0.068 Uiso 1 1 calc GR . . . .
H55C H 0.6711 0.3628 0.3564 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.7898(2) 0.4893(3) 0.27879(13) 0.0340(8) Uani 1 1 d . . . . .
H56 H 0.8269 0.4709 0.3099 0.041 Uiso 1 1 calc R . . . .
C57 C 0.7994(2) 0.4569(3) 0.23299(14) 0.0349(9) Uani 1 1 d . . . . .
H57 H 0.8441 0.4165 0.2316 0.042 Uiso 1 1 calc R . . . .
C58 C 0.7402(2) 0.4839(3) 0.18358(13) 0.0312(8) Uani 1 1 d . . . . .
C59 C 0.7779(2) 0.4982(3) 0.13877(13) 0.0332(8) Uani 1 1 d . . . . .
C60 C 0.8048(2) 0.4057(3) 0.11786(15) 0.0394(9) Uani 1 1 d . . . . .
H60 H 0.7967 0.3347 0.1305 0.047 Uiso 1 1 calc R . . . .
C61 C 0.8428(2) 0.4154(3) 0.07928(15) 0.0418(9) Uani 1 1 d . . . . .
H61 H 0.8605 0.3514 0.0654 0.050 Uiso 1 1 calc R . . . .
C62 C 0.8552(2) 0.5183(3) 0.06060(13) 0.0389(9) Uani 1 1 d . . . . .
C63 C 0.8274(3) 0.6104(3) 0.07941(16) 0.0483(10) Uani 1 1 d . . . . .
H63 H 0.8341 0.6809 0.0659 0.058 Uiso 1 1 calc R . . . .
C64 C 0.7890(2) 0.5996(3) 0.11865(15) 0.0412(10) Uani 1 1 d . . . . .
H64 H 0.7701 0.6636 0.1317 0.049 Uiso 1 1 calc R . . . .
C65 C 0.9224(3) 0.6245(4) 0.01056(18) 0.0599(12) Uani 1 1 d . . . . .
H65A H 0.8779 0.6669 -0.0087 0.090 Uiso 1 1 calc GR . . . .
H65B H 0.9588 0.6146 -0.0109 0.090 Uiso 1 1 calc GR . . . .
H65C H 0.9477 0.6641 0.0423 0.090 Uiso 1 1 calc GR . . . .
C66 C 0.6741(2) 0.4004(3) 0.17033(13) 0.0322(8) Uani 1 1 d . . . . .
C67 C 0.6161(2) 0.4153(3) 0.12433(15) 0.0405(9) Uani 1 1 d . . . . .
H67 H 0.6191 0.4760 0.1025 0.049 Uiso 1 1 calc R . . . .
C68 C 0.5549(2) 0.3436(3) 0.11024(16) 0.0455(10) Uani 1 1 d . . . . .
H68 H 0.5161 0.3551 0.0791 0.055 Uiso 1 1 calc R . . . .
C69 C 0.5503(2) 0.2549(3) 0.14174(14) 0.0391(9) Uani 1 1 d . . . . .
C70 C 0.6056(2) 0.2376(3) 0.18670(15) 0.0396(9) Uani 1 1 d . . . . .
H70 H 0.6020 0.1766 0.2082 0.047 Uiso 1 1 calc R . . . .
C71 C 0.6684(2) 0.3113(3) 0.20101(14) 0.0361(9) Uani 1 1 d . . . . .
H71 H 0.7072 0.2991 0.2321 0.043 Uiso 1 1 calc R . . . .
C72 C 0.4758(3) 0.1012(4) 0.1552(2) 0.0723(15) Uani 1 1 d . . . . .
H72A H 0.5212 0.0535 0.1634 0.108 Uiso 1 1 calc GR . . . .
H72B H 0.4306 0.0583 0.1374 0.108 Uiso 1 1 calc GR . . . .
H72C H 0.4673 0.1318 0.1873 0.108 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.4674(5) -0.0645(7) 0.0333(3) 0.112(2) Uani 0.5 1 d D U P . .
Cl2 Cl 0.5102(5) 0.0717(7) -0.0440(3) 0.110(2) Uani 0.5 1 d D U P . .
C73 C 0.4911(8) 0.0703(8) 0.0175(4) 0.089(3) Uani 0.5 1 d D U P . .


_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
F1 C1 1.363(5) . ?
F2 C37 1.365(5) . ?
O1 C8 1.364(4) . ?
O1 C22 1.467(4) . ?
O2 C26 1.378(4) . ?
O2 C29 1.423(6) . ?
O3 C33 1.377(4) . ?
O3 C36 1.430(5) . ?
O4 C44 1.374(4) . ?
O4 C58 1.471(4) . ?
O5 C62 1.384(4) . ?
O5 C65 1.427(5) . ?
O6 C69 1.389(5) . ?
O6 C72 1.395(5) . ?
C1 C2 1.386(6) . ?
C1 C17 1.386(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 C5 1.514(5) . ?
C4 C16 1.398(5) . ?
C5 C6 1.530(5) . ?
C5 C18 1.552(5) . ?
C5 C19 1.538(5) . ?
C6 C7 1.422(5) . ?
C6 C15 1.382(5) . ?
C7 C8 1.395(5) . ?
C7 C20 1.457(5) . ?
C8 C9 1.427(5) . ?
C9 C10 1.416(5) . ?
C9 C14 1.432(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(5) . ?
C14 C15 1.432(5) . ?
C15 C16 1.481(5) . ?
C16 C17 1.397(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.339(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.510(5) . ?
C22 C23 1.522(5) . ?
C22 C30 1.539(5) . ?
C23 C24 1.399(5) . ?
C23 C28 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C26 C27 1.386(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.400(5) . ?
C30 C35 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.378(6) . ?
C37 C53 1.377(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(5) . ?
C40 C41 1.505(5) . ?
C40 C52 1.411(5) . ?
C41 C42 1.529(5) . ?
C41 C54 1.553(5) . ?
C41 C55 1.536(5) . ?
C42 C43 1.415(5) . ?
C42 C51 1.392(5) . ?
C43 C44 1.385(5) . ?
C43 C56 1.466(5) . ?
C44 C45 1.426(5) . ?
C45 C46 1.413(5) . ?
C45 C50 1.426(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.409(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.416(5) . ?
C50 C51 1.442(5) . ?
C51 C52 1.492(5) . ?
C52 C53 1.396(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.336(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.505(5) . ?
C58 C59 1.526(5) . ?
C58 C66 1.534(5) . ?
C59 C60 1.396(5) . ?
C59 C64 1.379(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(5) . ?
C62 C63 1.372(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(5) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.406(5) . ?
C66 C71 1.377(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(5) . ?
C69 C70 1.366(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.415(5) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl1 Cl2 0.440(13) 3_655 ?
Cl1 C73 1.706(15) 3_655 ?
Cl1 C73 1.771(9) . ?
Cl2 Cl1 0.440(13) 3_655 ?
Cl2 C73 1.758(8) . ?
Cl2 C73 1.868(15) 3_655 ?
C73 Cl1 1.706(15) 3_655 ?
C73 Cl2 1.868(15) 3_655 ?
C73 C73 2.010(19) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C22 115.8(2) . . ?
C26 O2 C29 117.9(4) . . ?
C33 O3 C36 116.9(3) . . ?
C44 O4 C58 115.6(2) . . ?
C62 O5 C65 116.6(3) . . ?
C69 O6 C72 117.4(3) . . ?
F1 C1 C2 118.3(4) . . ?
F1 C1 C17 118.0(4) . . ?
C17 C1 C2 123.7(4) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 127.2(4) . . ?
C3 C4 C16 121.6(4) . . ?
C16 C4 C5 111.2(3) . . ?
C4 C5 C6 100.9(3) . . ?
C4 C5 C18 109.9(3) . . ?
C4 C5 C19 110.6(3) . . ?
C6 C5 C18 112.3(3) . . ?
C6 C5 C19 111.6(3) . . ?
C19 C5 C18 111.2(3) . . ?
C7 C6 C5 126.9(3) . . ?
C15 C6 C5 111.6(3) . . ?
C15 C6 C7 121.4(3) . . ?
C6 C7 C20 126.3(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C20 115.9(3) . . ?
O1 C8 C7 121.4(3) . . ?
O1 C8 C9 116.3(3) . . ?
C7 C8 C9 122.2(3) . . ?
C8 C9 C14 119.0(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 C14 120.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C15 117.9(3) . . ?
C13 C14 C9 117.4(3) . . ?
C13 C14 C15 124.7(3) . . ?
C6 C15 C14 121.2(3) . . ?
C6 C15 C16 108.0(3) . . ?
C14 C15 C16 130.8(3) . . ?
C4 C16 C15 108.3(3) . . ?
C17 C16 C4 119.1(3) . . ?
C17 C16 C15 132.6(4) . . ?
C1 C17 C16 118.1(4) . . ?
C1 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 H20 119.7 . . ?
C21 C20 C7 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
O1 C22 C21 108.6(3) . . ?
O1 C22 C23 105.6(2) . . ?
O1 C22 C30 107.4(3) . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 C30 112.1(3) . . ?
C23 C22 C30 111.1(3) . . ?
C24 C23 C22 122.1(3) . . ?
C28 C23 C22 120.4(3) . . ?
C28 C23 C24 117.6(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
O2 C26 C27 124.0(4) . . ?
C25 C26 O2 116.8(4) . . ?
C25 C26 C27 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 122.2(3) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C22 119.0(3) . . ?
C35 C30 C22 123.0(3) . . ?
C35 C30 C31 118.0(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
O3 C33 C32 115.3(3) . . ?
O3 C33 C34 124.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 121.4(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F2 C37 C38 118.1(4) . . ?
F2 C37 C53 117.7(4) . . ?
C53 C37 C38 124.2(4) . . ?
C37 C38 H38 121.1 . . ?
C37 C38 C39 117.7(4) . . ?
C39 C38 H38 121.1 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 128.0(4) . . ?
C39 C40 C52 120.5(4) . . ?
C52 C40 C41 111.4(3) . . ?
C40 C41 C42 101.8(3) . . ?
C40 C41 C54 109.1(3) . . ?
C40 C41 C55 111.4(3) . . ?
C42 C41 C54 111.2(3) . . ?
C42 C41 C55 112.0(3) . . ?
C55 C41 C54 111.0(3) . . ?
C43 C42 C41 127.3(3) . . ?
C51 C42 C41 110.8(3) . . ?
C51 C42 C43 121.7(3) . . ?
C42 C43 C56 125.5(3) . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C56 116.8(3) . . ?
O4 C44 C43 120.8(3) . . ?
O4 C44 C45 116.3(3) . . ?
C43 C44 C45 122.8(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 C50 120.2(3) . . ?
C50 C45 C44 119.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C51 117.8(3) . . ?
C49 C50 C45 117.8(3) . . ?
C49 C50 C51 124.4(3) . . ?
C42 C51 C50 120.6(3) . . ?
C42 C51 C52 108.5(3) . . ?
C50 C51 C52 130.8(3) . . ?
C40 C52 C51 107.3(3) . . ?
C53 C52 C40 119.4(3) . . ?
C53 C52 C51 133.1(3) . . ?
C37 C53 C52 117.7(4) . . ?
C37 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C41 C54 H54A 109.5 . . ?
C41 C54 H54B 109.5 . . ?
C41 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C55 H55A 109.5 . . ?
C41 C55 H55B 109.5 . . ?
C41 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56 120.4 . . ?
C57 C56 C43 119.3(3) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
O4 C58 C57 108.1(3) . . ?
O4 C58 C59 105.8(3) . . ?
O4 C58 C66 107.1(3) . . ?
C57 C58 C59 110.8(3) . . ?
C57 C58 C66 113.1(3) . . ?
C59 C58 C66 111.5(3) . . ?
C60 C59 C58 119.3(3) . . ?
C64 C59 C58 122.9(3) . . ?
C64 C59 C60 117.8(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
O5 C62 C61 115.6(3) . . ?
C63 C62 O5 124.5(3) . . ?
C63 C62 C61 119.8(4) . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.5(4) . . ?
C64 C63 H63 120.2 . . ?
C59 C64 C63 121.5(3) . . ?
C59 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C58 118.4(3) . . ?
C71 C66 C58 123.6(3) . . ?
C71 C66 C67 118.1(4) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.3(4) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.6(4) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 O6 114.6(3) . . ?
C70 C69 O6 124.6(3) . . ?
C70 C69 C68 120.8(4) . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.5(3) . . ?
C71 C70 H70 120.3 . . ?
C66 C71 C70 120.8(4) . . ?
C66 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
O6 C72 H72A 109.5 . . ?
O6 C72 H72B 109.5 . . ?
O6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl2 Cl1 C73 90(2) 3_655 3_655 ?
Cl2 Cl1 C73 96(2) 3_655 . ?
C73 Cl1 C73 70.6(7) 3_655 . ?
Cl1 Cl2 C73 71(2) 3_655 3_655 ?
Cl1 Cl2 C73 76(2) 3_655 . ?
C73 Cl2 C73 67.2(5) . 3_655 ?
Cl1 C73 Cl1 109.4(7) 3_655 . ?
Cl1 C73 Cl2 108.2(8) 3_655 3_655 ?
Cl1 C73 Cl2 13.5(5) . 3_655 ?
Cl1 C73 Cl2 14.5(4) 3_655 . ?
Cl1 C73 C73 53.2(5) . 3_655 ?
Cl1 C73 C73 56.2(5) 3_655 3_655 ?
Cl2 C73 Cl1 110.3(6) . . ?
Cl2 C73 Cl2 112.8(5) . 3_655 ?
Cl2 C73 C73 53.8(5) 3_655 3_655 ?
Cl2 C73 C73 59.0(5) . 3_655 ?

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
C29 H29C F1 0.98 2.60 3.257(6) 124.2 4_665

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
F1 C1 C2 C3 -178.6(4) . . . . ?
F1 C1 C17 C16 -179.6(3) . . . . ?
F2 C37 C38 C39 179.2(4) . . . . ?
F2 C37 C53 C52 -179.3(3) . . . . ?
O1 C8 C9 C10 2.3(5) . . . . ?
O1 C8 C9 C14 -178.0(3) . . . . ?
O1 C22 C23 C24 -12.2(5) . . . . ?
O1 C22 C23 C28 169.1(3) . . . . ?
O1 C22 C30 C31 -73.4(4) . . . . ?
O1 C22 C30 C35 105.9(3) . . . . ?
O2 C26 C27 C28 179.5(4) . . . . ?
O3 C33 C34 C35 -176.3(3) . . . . ?
O4 C44 C45 C46 2.0(5) . . . . ?
O4 C44 C45 C50 -178.9(3) . . . . ?
O4 C58 C59 C60 -170.1(3) . . . . ?
O4 C58 C59 C64 12.0(5) . . . . ?
O4 C58 C66 C67 62.6(4) . . . . ?
O4 C58 C66 C71 -117.6(3) . . . . ?
O5 C62 C63 C64 -176.8(4) . . . . ?
O6 C69 C70 C71 178.3(3) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C2 C1 C17 C16 -0.9(6) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C2 C3 C4 C16 -0.8(6) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C3 C4 C5 C18 63.1(5) . . . . ?
C3 C4 C5 C19 -60.1(5) . . . . ?
C3 C4 C16 C15 -179.8(3) . . . . ?
C3 C4 C16 C17 2.6(5) . . . . ?
C4 C5 C6 C7 174.7(3) . . . . ?
C4 C5 C6 C15 -2.8(4) . . . . ?
C4 C16 C17 C1 -1.8(5) . . . . ?
C5 C4 C16 C15 0.8(4) . . . . ?
C5 C4 C16 C17 -176.8(3) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C5 C6 C7 C20 3.6(6) . . . . ?
C5 C6 C15 C14 -177.1(3) . . . . ?
C5 C6 C15 C16 3.4(4) . . . . ?
C6 C7 C8 O1 177.9(3) . . . . ?
C6 C7 C8 C9 -6.0(5) . . . . ?
C6 C7 C20 C21 -162.7(3) . . . . ?
C6 C15 C16 C4 -2.6(4) . . . . ?
C6 C15 C16 C17 174.5(4) . . . . ?
C7 C6 C15 C14 5.2(5) . . . . ?
C7 C6 C15 C16 -174.2(3) . . . . ?
C7 C8 C9 C10 -174.0(3) . . . . ?
C7 C8 C9 C14 5.7(5) . . . . ?
C7 C20 C21 C22 2.6(5) . . . . ?
C8 O1 C22 C21 48.9(4) . . . . ?
C8 O1 C22 C23 168.7(3) . . . . ?
C8 O1 C22 C30 -72.6(3) . . . . ?
C8 C7 C20 C21 17.7(5) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C8 C9 C14 C13 -179.7(3) . . . . ?
C8 C9 C14 C15 0.1(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C14 C15 C6 -5.4(5) . . . . ?
C9 C14 C15 C16 173.9(3) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
C10 C9 C14 C15 179.8(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 -0.1(5) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C6 174.3(3) . . . . ?
C13 C14 C15 C16 -6.4(6) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C14 C15 C16 C4 178.0(3) . . . . ?
C14 C15 C16 C17 -4.9(6) . . . . ?
C15 C6 C7 C8 0.5(5) . . . . ?
C15 C6 C7 C20 -179.1(3) . . . . ?
C15 C16 C17 C1 -178.6(4) . . . . ?
C16 C4 C5 C6 1.2(4) . . . . ?
C16 C4 C5 C18 -117.5(3) . . . . ?
C16 C4 C5 C19 119.3(3) . . . . ?
C17 C1 C2 C3 2.7(6) . . . . ?
C18 C5 C6 C7 -68.4(4) . . . . ?
C18 C5 C6 C15 114.1(4) . . . . ?
C19 C5 C6 C7 57.2(5) . . . . ?
C19 C5 C6 C15 -120.3(4) . . . . ?
C20 C7 C8 O1 -2.4(5) . . . . ?
C20 C7 C8 C9 173.6(3) . . . . ?
C20 C21 C22 O1 -34.5(4) . . . . ?
C20 C21 C22 C23 -150.6(3) . . . . ?
C20 C21 C22 C30 84.0(4) . . . . ?
C21 C22 C23 C24 105.7(4) . . . . ?
C21 C22 C23 C28 -73.0(4) . . . . ?
C21 C22 C30 C31 167.4(3) . . . . ?
C21 C22 C30 C35 -13.3(5) . . . . ?
C22 O1 C8 C7 -32.3(4) . . . . ?
C22 O1 C8 C9 151.3(3) . . . . ?
C22 C23 C24 C25 -179.1(4) . . . . ?
C22 C23 C28 C27 179.1(4) . . . . ?
C22 C30 C31 C32 179.0(3) . . . . ?
C22 C30 C35 C34 -178.1(3) . . . . ?
C23 C22 C30 C31 41.7(4) . . . . ?
C23 C22 C30 C35 -139.0(3) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
C24 C25 C26 O2 -179.6(4) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C23 0.0(6) . . . . ?
C28 C23 C24 C25 -0.4(6) . . . . ?
C29 O2 C26 C25 -167.1(4) . . . . ?
C29 O2 C26 C27 13.2(6) . . . . ?
C30 C22 C23 C24 -128.4(4) . . . . ?
C30 C22 C23 C28 52.9(4) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C30 C35 C34 1.2(5) . . . . ?
C31 C32 C33 O3 177.4(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C33 C34 C35 C30 -1.9(5) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C36 O3 C33 C32 162.6(4) . . . . ?
C36 O3 C33 C34 -19.3(6) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C37 C53 C52 0.0(6) . . . . ?
C38 C39 C40 C41 -176.6(4) . . . . ?
C38 C39 C40 C52 -0.9(6) . . . . ?
C39 C40 C41 C42 173.6(4) . . . . ?
C39 C40 C41 C54 -68.7(5) . . . . ?
C39 C40 C41 C55 54.1(5) . . . . ?
C39 C40 C52 C51 -175.2(3) . . . . ?
C39 C40 C52 C53 0.7(5) . . . . ?
C40 C41 C42 C43 -173.2(3) . . . . ?
C40 C41 C42 C51 2.9(4) . . . . ?
C40 C52 C53 C37 -0.3(5) . . . . ?
C41 C40 C52 C51 1.2(4) . . . . ?
C41 C40 C52 C53 177.1(3) . . . . ?
C41 C42 C43 C44 174.2(3) . . . . ?
C41 C42 C43 C56 -6.5(6) . . . . ?
C41 C42 C51 C50 -179.5(3) . . . . ?
C41 C42 C51 C52 -2.4(4) . . . . ?
C42 C43 C44 O4 -179.7(3) . . . . ?
C42 C43 C44 C45 4.8(5) . . . . ?
C42 C43 C56 C57 162.8(3) . . . . ?
C42 C51 C52 C40 0.8(4) . . . . ?
C42 C51 C52 C53 -174.4(4) . . . . ?
C43 C42 C51 C50 -3.2(5) . . . . ?
C43 C42 C51 C52 174.0(3) . . . . ?
C43 C44 C45 C46 177.6(3) . . . . ?
C43 C44 C45 C50 -3.2(5) . . . . ?
C43 C56 C57 C58 -1.2(5) . . . . ?
C44 O4 C58 C57 -49.1(4) . . . . ?
C44 O4 C58 C59 -167.9(3) . . . . ?
C44 O4 C58 C66 73.0(3) . . . . ?
C44 C43 C56 C57 -17.9(5) . . . . ?
C44 C45 C46 C47 179.9(3) . . . . ?
C44 C45 C50 C49 179.6(3) . . . . ?
C44 C45 C50 C51 -1.6(5) . . . . ?
C45 C46 C47 C48 0.7(5) . . . . ?
C45 C50 C51 C42 4.7(5) . . . . ?
C45 C50 C51 C52 -171.7(3) . . . . ?
C46 C45 C50 C49 -1.3(5) . . . . ?
C46 C45 C50 C51 177.6(3) . . . . ?
C46 C47 C48 C49 -1.6(5) . . . . ?
C47 C48 C49 C50 1.0(5) . . . . ?
C48 C49 C50 C45 0.4(5) . . . . ?
C48 C49 C50 C51 -178.4(3) . . . . ?
C49 C50 C51 C42 -176.6(3) . . . . ?
C49 C50 C51 C52 7.0(6) . . . . ?
C50 C45 C46 C47 0.7(5) . . . . ?
C50 C51 C52 C40 177.5(3) . . . . ?
C50 C51 C52 C53 2.3(6) . . . . ?
C51 C42 C43 C44 -1.6(5) . . . . ?
C51 C42 C43 C56 177.7(3) . . . . ?
C51 C52 C53 C37 174.4(4) . . . . ?
C52 C40 C41 C42 -2.4(4) . . . . ?
C52 C40 C41 C54 115.2(3) . . . . ?
C52 C40 C41 C55 -122.0(3) . . . . ?
C53 C37 C38 C39 -0.2(7) . . . . ?
C54 C41 C42 C43 70.7(4) . . . . ?
C54 C41 C42 C51 -113.2(4) . . . . ?
C55 C41 C42 C43 -54.1(5) . . . . ?
C55 C41 C42 C51 122.0(3) . . . . ?
C56 C43 C44 O4 0.9(5) . . . . ?
C56 C43 C44 C45 -174.5(3) . . . . ?
C56 C57 C58 O4 33.2(4) . . . . ?
C56 C57 C58 C59 148.8(3) . . . . ?
C56 C57 C58 C66 -85.2(4) . . . . ?
C57 C58 C59 C60 73.0(4) . . . . ?
C57 C58 C59 C64 -104.9(4) . . . . ?
C57 C58 C66 C67 -178.5(3) . . . . ?
C57 C58 C66 C71 1.4(5) . . . . ?
C58 O4 C44 C43 34.3(4) . . . . ?
C58 O4 C44 C45 -149.9(3) . . . . ?
C58 C59 C60 C61 -176.5(3) . . . . ?
C58 C59 C64 C63 176.5(4) . . . . ?
C58 C66 C67 C68 -179.7(3) . . . . ?
C58 C66 C71 C70 179.6(3) . . . . ?
C59 C58 C66 C67 -52.8(4) . . . . ?
C59 C58 C66 C71 127.0(4) . . . . ?
C59 C60 C61 C62 0.2(6) . . . . ?
C60 C59 C64 C63 -1.4(6) . . . . ?
C60 C61 C62 O5 177.0(3) . . . . ?
C60 C61 C62 C63 -2.2(6) . . . . ?
C61 C62 C63 C64 2.3(6) . . . . ?
C62 C63 C64 C59 -0.5(6) . . . . ?
C64 C59 C60 C61 1.5(6) . . . . ?
C65 O5 C62 C61 -169.3(4) . . . . ?
C65 O5 C62 C63 9.8(6) . . . . ?
C66 C58 C59 C60 -53.9(4) . . . . ?
C66 C58 C59 C64 128.2(4) . . . . ?
C66 C67 C68 C69 -0.3(6) . . . . ?
C67 C66 C71 C70 -0.5(5) . . . . ?
C67 C68 C69 O6 -178.5(3) . . . . ?
C67 C68 C69 C70 0.2(6) . . . . ?
C68 C69 C70 C71 -0.3(6) . . . . ?
C69 C70 C71 C66 0.5(6) . . . . ?
C71 C66 C67 C68 0.5(6) . . . . ?
C72 O6 C69 C68 -174.5(4) . . . . ?
C72 O6 C69 C70 6.8(6) . . . . ?
Cl1 Cl2 C73 Cl1 -89(2) 3_655 . . . ?
Cl1 Cl2 C73 Cl2 -75(2) 3_655 . . 3_655 ?
Cl1 Cl2 C73 C73 -75(2) 3_655 . . 3_655 ?
Cl2 Cl1 C73 Cl1 87(2) 3_655 . . 3_655 ?
Cl2 Cl1 C73 Cl2 103(2) 3_655 . . . ?
Cl2 Cl1 C73 C73 87(2) 3_655 . . 3_655 ?
C73 Cl1 C73 Cl1 0.002(1) 3_655 . . 3_655 ?
C73 Cl1 C73 Cl2 -87(2) 3_655 . . 3_655 ?
C73 Cl1 C73 Cl2 15.4(5) 3_655 . . . ?
C73 Cl2 C73 Cl1 75(2) 3_655 . . 3_655 ?
C73 Cl2 C73 Cl1 -14.3(5) 3_655 . . . ?
C73 Cl2 C73 Cl2 -0.002(1) 3_655 . . 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
