# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_230328lzw
_database_code_depnum_ccdc_archive 'CCDC 2289677'
loop_
_audit_author_name
_audit_author_address
'Ming Li'
;Zhejiang University
China
;
_audit_update_record             
;
2023-08-20 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (2Tol.CHCl3)@P5
_chemical_formula_moiety         'CHCl3, C85H70O10, 2(C7H8)'
_chemical_formula_sum            C100H87Cl3O10
_chemical_formula_weight         1555.04
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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        P21/n
_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                   11.3466(4)
_cell_length_b                   33.1889(10)
_cell_length_c                   21.1629(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.491(3)
_cell_angle_gamma                90
_cell_volume                     7860.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      44.969
_cell_measurement_theta_min      2.744
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.7368.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.979
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6081
_reflns_number_total             14915
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         14915
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1937P)²+0.5276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3649
_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
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1H-C1I
 1.51 with sigma of 0.02
 C1I-C1J = C1I-C1N = C1K-C1L
 1.39 with sigma of 0.02
 C1J-C1K = C1L-C1M = C1M-C1N
 1.38 with sigma of 0.02
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 C1B-C1D
 2.42 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C1H-C1J = C1H-C1N
 2.52 with sigma of 0.04
 C1I-C1K
 2.42 with sigma of 0.04
 C1I-C1M
 2.41 with sigma of 0.04
 C1J-C1L
 2.39 with sigma of 0.04
 C1K-C1M = C1L-C1N
 2.4 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
 C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1M \\sim C1M-C1N \\sim C1N-C1I
 with sigma of 0.02
 C1I-C1M \\sim C1I-C1K \\sim C1N-C1L \\sim C1J-C1N \\sim C1K-C1M \\sim C1J-C1L
 with sigma of 0.04
 C1H-C1N \\sim C1H-C1J
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
 C1H, C1I, C1J, C1K, C1L, C1M, C1N
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1G \\sim C1D \\sim C1F \\sim C1E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1L \\sim C1H \\sim C1I \\sim C1J \\sim C1N \\sim C1K \\sim C1M: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1H, C1I, C1J, C1K, C1L, C1M, C1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C20(H20A,H20B), C36(H36A,H36B), C53(H53A,H53B), C69(H69A,H69B)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C18(H18), C19(H19), C24(H24), C25(H25), C28(H28),
 C34(H34), C35(H35), C40(H40), C41(H41), C43(H43), C48(H48), C49(H49), C51(H51),
  C57(H57), C58(H58), C61(H61), C67(H67), C68(H68), C73(H73), C74(H74),
 C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C1C(H1C),
  C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1J(H1J), C1K(H1K), C1L(H1L),
 C1M(H1M), C1N(H1N)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C),
 C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C66(H66A,H66B,
 H66C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C1A(H1AA,H1AB,H1AC), C1H(H1HA,
 H1HB,H1HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.1064(3) 0.53069(9) 0.54320(17) 0.1503(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1351(2) 0.52630(8) 0.60848(14) 0.1350(10) Uani 1 1 d . . . . .
Cl3 Cl -0.0277(3) 0.58275(8) 0.64980(14) 0.1498(11) Uani 1 1 d . . . . .
C1 C 0.0096(9) 0.5548(4) 0.5876(6) 0.147(4) Uani 1 1 d . . . . .
H1 H 0.033356 0.575274 0.558070 0.176 Uiso 1 1 calc R U . . .
O1 O 0.4101(6) 0.57693(18) 0.7077(3) 0.123(2) Uani 1 1 d . . . . .
O2 O 0.8603(6) 0.54904(17) 0.8472(3) 0.1121(19) Uani 1 1 d . . . . .
O3 O 0.5165(4) 0.40792(12) 0.43782(19) 0.0694(12) Uani 1 1 d . . . . .
O4 O 0.9808(4) 0.40299(14) 0.5732(3) 0.0865(14) Uani 1 1 d . . . . .
O5 O 0.3717(4) 0.18070(12) 0.5087(2) 0.0738(13) Uani 1 1 d . . . . .
C6 C 0.9378(6) 0.1585(2) 0.6661(4) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.982358 0.160835 0.630932 0.121 Uiso 1 1 calc R U . . .
H6B H 0.954126 0.132585 0.686887 0.121 Uiso 1 1 calc R U . . .
H6C H 0.961751 0.179871 0.696876 0.121 Uiso 1 1 calc R U . . .
O7 O 0.0828(3) 0.22269(12) 0.8298(2) 0.0640(11) Uani 1 1 d . . . . .
O8 O 0.5284(4) 0.16920(10) 0.95818(18) 0.0570(10) Uani 1 1 d . . . . .
O9 O 0.1549(4) 0.44301(12) 0.9699(2) 0.0766(13) Uani 1 1 d . . . . .
O10 O 0.6074(3) 0.39409(11) 1.08869(19) 0.0588(10) Uani 1 1 d . . . . .
C2 C 0.4062(9) 0.5512(2) 0.7592(3) 0.084(2) Uani 1 1 d . . . . .
C3 C 0.5143(6) 0.53795(17) 0.7912(3) 0.0626(17) Uani 1 1 d . . . . .
C4 C 0.6296(7) 0.55453(17) 0.7758(3) 0.0728(19) Uani 1 1 d . . . . .
H4A H 0.666937 0.570360 0.812788 0.087 Uiso 1 1 calc R U . . .
H4B H 0.609350 0.573356 0.739941 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7230(6) 0.52595(17) 0.7587(3) 0.0639(17) Uani 1 1 d . . . . .
C94 C 0.8373(7) 0.5256(2) 0.7929(3) 0.076(2) Uani 1 1 d . . . . .
C7 C 0.9498(8) 0.5749(3) 0.8550(6) 0.144(4) Uani 1 1 d . . . . .
H7A H 0.928022 0.598438 0.828475 0.217 Uiso 1 1 calc R U . . .
H7B H 1.019810 0.562321 0.842748 0.217 Uiso 1 1 calc R U . . .
H7C H 0.967430 0.582983 0.899639 0.217 Uiso 1 1 calc R U . . .
C8 C 0.9283(7) 0.5021(2) 0.7753(4) 0.087(2) Uani 1 1 d . . . . .
H8 H 1.005417 0.503245 0.799663 0.105 Uiso 1 1 calc R U . . .
C9 C 0.9068(6) 0.4777(2) 0.7236(4) 0.083(2) Uani 1 1 d . . . . .
H9 H 0.969429 0.462058 0.712660 0.100 Uiso 1 1 calc R U . . .
C10 C 0.7918(6) 0.47528(18) 0.6855(3) 0.0602(16) Uani 1 1 d . . . . .
C11 C 0.6985(6) 0.49974(17) 0.7026(3) 0.0575(15) Uani 1 1 d . . . . .
C12 C 0.5875(6) 0.49766(16) 0.6638(3) 0.0590(16) Uani 1 1 d . . . . .
H12 H 0.524087 0.512989 0.674720 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5670(6) 0.47338(16) 0.6090(3) 0.0564(15) Uani 1 1 d . . . . .
C14 C 0.6615(5) 0.44958(16) 0.5912(3) 0.0554(15) Uani 1 1 d . . . . .
C15 C 0.6417(6) 0.42624(16) 0.5331(3) 0.0562(15) Uani 1 1 d . . . . .
C16 C 0.5305(6) 0.42804(16) 0.4959(3) 0.0594(16) Uani 1 1 d . . . . .
C17 C 0.3987(6) 0.4026(2) 0.4041(3) 0.080(2) Uani 1 1 d . . . . .
H17A H 0.398948 0.382180 0.371271 0.120 Uiso 1 1 calc R U . . .
H17B H 0.369691 0.427810 0.384244 0.120 Uiso 1 1 calc R U . . .
H17C H 0.346777 0.394041 0.433704 0.120 Uiso 1 1 calc R U . . .
C18 C 0.4367(6) 0.44990(18) 0.5148(3) 0.0690(18) Uani 1 1 d . . . . .
H18 H 0.360689 0.449287 0.489238 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4541(6) 0.47195(18) 0.5695(3) 0.0645(17) Uani 1 1 d . . . . .
H19 H 0.390001 0.486485 0.581219 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7456(5) 0.40422(17) 0.5103(3) 0.0611(16) Uani 1 1 d . . . . .
H20A H 0.718362 0.395333 0.466169 0.073 Uiso 1 1 calc R U . . .
H20B H 0.809854 0.423789 0.509203 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7987(6) 0.36802(18) 0.5486(3) 0.0622(16) Uani 1 1 d . . . . .
C22 C 0.9140(6) 0.3688(2) 0.5794(3) 0.0708(18) Uani 1 1 d . . . . .
C23 C 1.0907(7) 0.4091(2) 0.6176(4) 0.107(3) Uani 1 1 d . . . . .
H23A H 1.151807 0.391191 0.606650 0.161 Uiso 1 1 calc R U . . .
H23B H 1.077408 0.403418 0.660791 0.161 Uiso 1 1 calc R U . . .
H23C H 1.116541 0.436833 0.614977 0.161 Uiso 1 1 calc R U . . .
C24 C 0.9666(7) 0.3355(2) 0.6156(4) 0.084(2) Uani 1 1 d . . . . .
H24 H 1.044807 0.337460 0.638358 0.101 Uiso 1 1 calc R U . . .
C25 C 0.9034(6) 0.3006(2) 0.6174(4) 0.079(2) Uani 1 1 d . . . . .
H25 H 0.939321 0.278446 0.640794 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7850(5) 0.29727(19) 0.5845(3) 0.0591(16) Uani 1 1 d . . . . .
C27 C 0.7323(6) 0.33082(16) 0.5487(3) 0.0555(15) Uani 1 1 d . . . . .
C28 C 0.6190(5) 0.32583(17) 0.5135(3) 0.0552(15) Uani 1 1 d . . . . .
H28 H 0.582577 0.347867 0.490092 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5569(5) 0.28965(17) 0.5114(3) 0.0543(15) Uani 1 1 d . . . . .
C30 C 0.6088(6) 0.25585(16) 0.5495(3) 0.0535(15) Uani 1 1 d . . . . .
C31 C 0.5426(6) 0.21867(16) 0.5473(3) 0.0552(15) Uani 1 1 d . . . . .
C32 C 0.4335(6) 0.21647(17) 0.5083(3) 0.0576(15) Uani 1 1 d . . . . .
C33 C 0.2988(6) 0.16847(19) 0.4511(3) 0.0734(19) Uani 1 1 d . . . . .
H33A H 0.337104 0.175735 0.414961 0.110 Uiso 1 1 calc R U . . .
H33B H 0.221839 0.181770 0.447166 0.110 Uiso 1 1 calc R U . . .
H33C H 0.287542 0.139505 0.451653 0.110 Uiso 1 1 calc R U . . .
C34 C 0.3841(6) 0.24909(18) 0.4706(3) 0.0596(16) Uani 1 1 d . . . . .
H34 H 0.309713 0.246359 0.443824 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4445(6) 0.28464(18) 0.4729(3) 0.0620(16) Uani 1 1 d . . . . .
H35 H 0.410045 0.306434 0.448099 0.074 Uiso 1 1 calc R U . . .
C36 C 0.5976(6) 0.18171(17) 0.5825(3) 0.0621(16) Uani 1 1 d . . . . .
H36A H 0.671262 0.175777 0.565771 0.075 Uiso 1 1 calc R U . . .
H36B H 0.542861 0.159192 0.569812 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6286(6) 0.18083(16) 0.6553(3) 0.0574(15) Uani 1 1 d . . . . .
C38 C 0.7395(6) 0.16853(19) 0.6840(3) 0.0696(18) Uani 1 1 d . . . . .
O39 O 0.8208(5) 0.16163(18) 0.6437(2) 0.1068(19) Uani 1 1 d . . . . .
C40 C 0.7687(6) 0.1619(2) 0.7502(3) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.846414 0.153639 0.767799 0.093 Uiso 1 1 calc R U . . .
C41 C 0.6859(6) 0.16739(18) 0.7892(3) 0.0650(17) Uani 1 1 d . . . . .
H41 H 0.706332 0.162179 0.833283 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5702(5) 0.18075(15) 0.7640(3) 0.0503(14) Uani 1 1 d . . . . .
C43 C 0.4854(5) 0.18688(15) 0.8037(3) 0.0497(14) Uani 1 1 d . . . . .
H43 H 0.506179 0.181019 0.847552 0.060 Uiso 1 1 calc R U . . .
C44 C 0.3706(5) 0.20140(14) 0.7810(2) 0.0453(13) Uani 1 1 d . . . . .
C45 C 0.2826(5) 0.20758(15) 0.8213(3) 0.0476(13) Uani 1 1 d . . . . .
C46 C 0.1718(5) 0.22028(16) 0.7932(3) 0.0547(15) Uani 1 1 d . . . . .
C47 C -0.0198(5) 0.2472(2) 0.8075(3) 0.0725(19) Uani 1 1 d . . . . .
H47A H -0.067898 0.234400 0.770836 0.109 Uiso 1 1 calc R U . . .
H47B H 0.006090 0.273483 0.795116 0.109 Uiso 1 1 calc R U . . .
H47C H -0.066951 0.250316 0.841482 0.109 Uiso 1 1 calc R U . . .
C48 C 0.1458(6) 0.22997(18) 0.7267(3) 0.0600(16) Uani 1 1 d . . . . .
H48 H 0.069760 0.239883 0.709308 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2278(5) 0.22517(18) 0.6888(3) 0.0610(16) Uani 1 1 d . . . . .
H49 H 0.209458 0.232337 0.645356 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3428(5) 0.20928(15) 0.7136(3) 0.0490(14) Uani 1 1 d . . . . .
C51 C 0.4276(5) 0.20209(15) 0.6739(3) 0.0529(14) Uani 1 1 d . . . . .
H51 H 0.405978 0.206911 0.629702 0.063 Uiso 1 1 calc R U . . .
C52 C 0.5405(5) 0.18836(15) 0.6962(3) 0.0499(14) Uani 1 1 d . . . . .
C53 C 0.3099(5) 0.19786(16) 0.8928(3) 0.0514(14) Uani 1 1 d . . . . .
H53A H 0.234633 0.198814 0.909814 0.062 Uiso 1 1 calc R U . . .
H53B H 0.339419 0.170095 0.897569 0.062 Uiso 1 1 calc R U . . .
C54 C 0.3991(5) 0.22470(15) 0.9341(3) 0.0471(13) Uani 1 1 d . . . . .
C55 C 0.5063(5) 0.21008(16) 0.9654(3) 0.0508(14) Uani 1 1 d . . . . .
C56 C 0.6441(6) 0.15430(18) 0.9841(4) 0.080(2) Uani 1 1 d . . . . .
H56A H 0.704318 0.170172 0.967792 0.120 Uiso 1 1 calc R U . . .
H56B H 0.650549 0.126361 0.971598 0.120 Uiso 1 1 calc R U . . .
H56C H 0.656147 0.156211 1.030421 0.120 Uiso 1 1 calc R U . . .
C57 C 0.5919(5) 0.23478(16) 1.0039(3) 0.0543(15) Uani 1 1 d . . . . .
H57 H 0.664586 0.223696 1.024282 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5686(5) 0.27410(17) 1.0110(3) 0.0550(15) Uani 1 1 d . . . . .
H58 H 0.626451 0.290366 1.035795 0.066 Uiso 1 1 calc R U . . .
C59 C 0.4589(5) 0.29164(16) 0.9822(2) 0.0466(13) Uani 1 1 d . . . . .
C60 C 0.3724(5) 0.26613(15) 0.9445(2) 0.0466(13) Uani 1 1 d . . . . .
C61 C 0.2616(5) 0.28361(16) 0.9211(3) 0.0532(14) Uani 1 1 d . . . . .
H61 H 0.202355 0.267581 0.896924 0.064 Uiso 1 1 calc R U . . .
C62 C 0.2355(5) 0.32352(16) 0.9320(3) 0.0508(14) Uani 1 1 d . . . . .
C63 C 0.3237(5) 0.34944(16) 0.9678(3) 0.0476(13) Uani 1 1 d . . . . .
C64 C 0.2954(5) 0.39034(16) 0.9792(3) 0.0522(14) Uani 1 1 d . . . . .
C65 C 0.1826(5) 0.40354(17) 0.9570(3) 0.0623(16) Uani 1 1 d . . . . .
C66 C 0.0488(9) 0.4582(3) 0.9444(7) 0.175(6) Uani 1 1 d . . . . .
H66A H 0.036336 0.454613 0.898291 0.263 Uiso 1 1 calc R U . . .
H66B H 0.046645 0.486645 0.954421 0.263 Uiso 1 1 calc R U . . .
H66C H -0.013605 0.444249 0.961998 0.263 Uiso 1 1 calc R U . . .
C67 C 0.0936(6) 0.37831(18) 0.9216(3) 0.0683(18) Uani 1 1 d . . . . .
H67 H 0.016892 0.388537 0.906395 0.082 Uiso 1 1 calc R U . . .
C68 C 0.1200(5) 0.34000(18) 0.9101(3) 0.0614(16) Uani 1 1 d . . . . .
H68 H 0.060671 0.323490 0.887015 0.074 Uiso 1 1 calc R U . . .
C69 C 0.3834(5) 0.41732(16) 1.0230(3) 0.0547(15) Uani 1 1 d . . . . .
H69A H 0.341140 0.442195 1.030257 0.066 Uiso 1 1 calc R U . . .
H69B H 0.402864 0.403683 1.064466 0.066 Uiso 1 1 calc R U . . .
C70 C 0.5010(5) 0.42931(15) 1.0023(3) 0.0516(14) Uani 1 1 d . . . . .
C71 C 0.6102(5) 0.41879(15) 1.0378(3) 0.0493(14) Uani 1 1 d . . . . .
C72 C 0.7180(6) 0.37711(18) 1.1204(3) 0.0685(17) Uani 1 1 d . . . . .
H72A H 0.757986 0.363668 1.089155 0.103 Uiso 1 1 calc R U . . .
H72B H 0.701789 0.357792 1.152261 0.103 Uiso 1 1 calc R U . . .
H72C H 0.768755 0.398406 1.141115 0.103 Uiso 1 1 calc R U . . .
C73 C 0.7185(5) 0.43304(16) 1.0216(3) 0.0554(15) Uani 1 1 d . . . . .
H73 H 0.791345 0.424882 1.046120 0.067 Uiso 1 1 calc R U . . .
C74 C 0.7195(5) 0.45788(16) 0.9721(3) 0.0583(15) Uani 1 1 d . . . . .
H74 H 0.793081 0.466952 0.962579 0.070 Uiso 1 1 calc R U . . .
C75 C 0.6116(5) 0.47094(16) 0.9335(3) 0.0529(14) Uani 1 1 d . . . . .
C76 C 0.5004(5) 0.45664(15) 0.9491(3) 0.0487(14) Uani 1 1 d . . . . .
C77 C 0.3970(6) 0.47073(16) 0.9118(3) 0.0564(15) Uani 1 1 d . . . . .
H77 H 0.322509 0.462324 0.920961 0.068 Uiso 1 1 calc R U . . .
C78 C 0.4008(6) 0.49764(17) 0.8600(3) 0.0606(16) Uani 1 1 d . . . . .
C79 C 0.5107(6) 0.51066(16) 0.8440(3) 0.0552(15) Uani 1 1 d . . . . .
C80 C 0.6137(6) 0.49674(16) 0.8821(3) 0.0575(15) Uani 1 1 d . . . . .
H80 H 0.688125 0.505113 0.872737 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2926(6) 0.5127(2) 0.8231(3) 0.077(2) Uani 1 1 d . . . . .
H81 H 0.218190 0.504577 0.832655 0.092 Uiso 1 1 calc R U . . .
C82 C 0.2980(8) 0.5387(2) 0.7743(4) 0.087(2) Uani 1 1 d . . . . .
H82 H 0.226674 0.548438 0.750281 0.104 Uiso 1 1 calc R U . . .
C83 C 0.4342(5) 0.33170(16) 0.9919(3) 0.0492(14) Uani 1 1 d . . . . .
H83 H 0.493981 0.347747 1.015630 0.059 Uiso 1 1 calc R U . . .
C84 C 0.7218(6) 0.26107(18) 0.5842(3) 0.0605(16) Uani 1 1 d . . . . .
H84 H 0.757868 0.239382 0.608677 0.073 Uiso 1 1 calc R U . . .
C85 C 0.7723(6) 0.45178(18) 0.6308(3) 0.0634(16) Uani 1 1 d . . . . .
H85 H 0.836231 0.436717 0.619970 0.076 Uiso 1 1 calc R U . . .
C86 C 0.3256(7) 0.6070(2) 0.6933(4) 0.094(2) Uani 1 1 d . . . . .
H86A H 0.342472 0.622293 0.656739 0.141 Uiso 1 1 calc R U . . .
H86B H 0.328292 0.624757 0.729857 0.141 Uiso 1 1 calc R U . . .
H86C H 0.246836 0.594984 0.683074 0.141 Uiso 1 1 calc R U . . .
C1A C 0.6271(14) 0.2809(4) 0.7816(7) 0.255(7) Uani 1 1 d D U . . .
H1AA H 0.693051 0.263773 0.800278 0.382 Uiso 1 1 calc R U . . .
H1AB H 0.603773 0.274213 0.736660 0.382 Uiso 1 1 calc R U . . .
H1AC H 0.559926 0.276702 0.803843 0.382 Uiso 1 1 calc R U . . .
C1B C 0.6624(12) 0.3209(4) 0.7874(5) 0.225(5) Uani 1 1 d D U . . .
C1C C 0.5984(12) 0.3469(4) 0.8211(6) 0.213(4) Uani 1 1 d D U . . .
H1C H 0.532258 0.337572 0.838396 0.255 Uiso 1 1 calc R U . . .
C1D C 0.6338(14) 0.3857(5) 0.8282(7) 0.224(5) Uani 1 1 d D U . . .
H1D H 0.593597 0.403450 0.851886 0.269 Uiso 1 1 calc R U . . .
C1E C 0.7293(15) 0.3995(4) 0.8007(7) 0.233(5) Uani 1 1 d D U . . .
H1E H 0.752430 0.426708 0.804600 0.279 Uiso 1 1 calc R U . . .
C1F C 0.7889(13) 0.3731(5) 0.7679(7) 0.231(5) Uani 1 1 d D U . . .
H1F H 0.855944 0.382326 0.751264 0.277 Uiso 1 1 calc R U . . .
C1G C 0.7541(13) 0.3333(4) 0.7584(7) 0.224(5) Uani 1 1 d D U . . .
H1G H 0.792073 0.315761 0.733132 0.268 Uiso 1 1 calc R U . . .
C1H C 0.4330(9) 0.3356(4) 0.6311(5) 0.173(4) Uani 1 1 d D U . . .
H1HA H 0.518830 0.334077 0.644720 0.260 Uiso 1 1 calc R U . . .
H1HB H 0.415900 0.350592 0.591251 0.260 Uiso 1 1 calc R U . . .
H1HC H 0.400400 0.308663 0.624683 0.260 Uiso 1 1 calc R U . . .
C1I C 0.3783(7) 0.3563(3) 0.6807(4) 0.109(2) Uani 1 1 d D U . . .
C1J C 0.3047(8) 0.3358(3) 0.7148(4) 0.118(3) Uani 1 1 d D U . . .
H1J H 0.286929 0.308503 0.706030 0.142 Uiso 1 1 calc R U . . .
C1K C 0.2572(9) 0.3553(3) 0.7617(5) 0.139(3) Uani 1 1 d D U . . .
H1K H 0.209826 0.340954 0.786435 0.167 Uiso 1 1 calc R U . . .
C1L C 0.2775(10) 0.3948(3) 0.7729(5) 0.151(3) Uani 1 1 d D U . . .
H1L H 0.240772 0.408316 0.803494 0.181 Uiso 1 1 calc R U . . .
C1M C 0.3504(10) 0.4148(3) 0.7401(5) 0.143(3) Uani 1 1 d D U . . .
H1M H 0.369060 0.441899 0.749893 0.172 Uiso 1 1 calc R U . . .
C1N C 0.3974(8) 0.3962(3) 0.6930(4) 0.116(2) Uani 1 1 d D U . . .
H1N H 0.443913 0.411060 0.668397 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.688(10) . ?
Cl2 C1 1.706(10) . ?
Cl3 C1 1.718(10) . ?
C1 H1 0.9900 . ?
O1 C2 1.392(8) . ?
O1 C86 1.382(7) . ?
O2 C94 1.377(8) . ?
O2 C7 1.319(10) . ?
O3 C16 1.384(7) . ?
O3 C17 1.419(7) . ?
O4 C22 1.381(8) . ?
O4 C23 1.446(9) . ?
O5 C32 1.379(7) . ?
O5 C33 1.415(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 O39 1.338(8) . ?
O7 C46 1.372(7) . ?
O7 C47 1.435(7) . ?
O8 C55 1.393(6) . ?
O8 C56 1.425(7) . ?
O9 C65 1.385(7) . ?
O9 C66 1.333(9) . ?
O10 C71 1.358(6) . ?
O10 C72 1.436(7) . ?
C2 C3 1.371(10) . ?
C2 C82 1.383(11) . ?
C3 C4 1.504(9) . ?
C3 C79 1.444(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.509(9) . ?
C5 C94 1.377(9) . ?
C5 C11 1.461(8) . ?
C94 C8 1.392(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8 0.9400 . ?
C8 C9 1.350(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.419(9) . ?
C10 C11 1.427(8) . ?
C10 C85 1.383(8) . ?
C11 C12 1.388(8) . ?
C12 H12 0.9400 . ?
C12 C13 1.401(8) . ?
C13 C14 1.431(8) . ?
C13 C19 1.410(8) . ?
C14 C15 1.439(8) . ?
C14 C85 1.394(8) . ?
C15 C16 1.374(8) . ?
C15 C20 1.530(8) . ?
C16 C18 1.399(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C18 C19 1.356(9) . ?
C19 H19 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.517(8) . ?
C21 C22 1.363(9) . ?
C21 C27 1.446(8) . ?
C22 C24 1.420(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24 0.9400 . ?
C24 C25 1.367(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.412(9) . ?
C26 C27 1.423(8) . ?
C26 C84 1.399(8) . ?
C27 C28 1.385(8) . ?
C28 H28 0.9400 . ?
C28 C29 1.389(8) . ?
C29 C30 1.449(7) . ?
C29 C35 1.405(8) . ?
C30 C31 1.441(8) . ?
C30 C84 1.380(8) . ?
C31 C32 1.371(8) . ?
C31 C36 1.515(7) . ?
C32 C34 1.406(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34 0.9400 . ?
C34 C35 1.361(8) . ?
C35 H35 0.9400 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.524(8) . ?
C37 C38 1.366(8) . ?
C37 C52 1.447(8) . ?
C38 O39 1.375(7) . ?
C38 C40 1.403(9) . ?
C40 H40 0.9400 . ?
C40 C41 1.361(8) . ?
C41 H41 0.9400 . ?
C41 C42 1.405(8) . ?
C42 C43 1.392(7) . ?
C42 C52 1.442(7) . ?
C43 H43 0.9400 . ?
C43 C44 1.397(7) . ?
C44 C45 1.432(7) . ?
C44 C50 1.432(7) . ?
C45 C46 1.365(7) . ?
C45 C53 1.529(7) . ?
C46 C48 1.427(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48 0.9400 . ?
C48 C49 1.333(8) . ?
C49 H49 0.9400 . ?
C49 C50 1.425(8) . ?
C50 C51 1.399(8) . ?
C51 H51 0.9400 . ?
C51 C52 1.369(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 C54 1.513(7) . ?
C54 C55 1.375(7) . ?
C54 C60 1.432(7) . ?
C55 C57 1.420(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57 0.9400 . ?
C57 C58 1.345(7) . ?
C58 H58 0.9400 . ?
C58 C59 1.418(7) . ?
C59 C60 1.435(7) . ?
C59 C83 1.381(7) . ?
C60 C61 1.399(7) . ?
C61 H61 0.9400 . ?
C61 C62 1.385(7) . ?
C62 C63 1.437(7) . ?
C62 C68 1.426(8) . ?
C63 C64 1.424(7) . ?
C63 C83 1.403(7) . ?
C64 C65 1.361(8) . ?
C64 C69 1.534(7) . ?
C65 C67 1.425(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67 0.9400 . ?
C67 C68 1.338(8) . ?
C68 H68 0.9400 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 C70 1.523(8) . ?
C70 C71 1.384(8) . ?
C70 C76 1.445(8) . ?
C71 C73 1.411(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73 0.9400 . ?
C73 C74 1.334(8) . ?
C74 H74 0.9400 . ?
C74 C75 1.424(8) . ?
C75 C76 1.437(8) . ?
C75 C80 1.387(8) . ?
C76 C77 1.383(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.421(8) . ?
C78 C79 1.413(9) . ?
C78 C81 1.432(9) . ?
C79 C80 1.385(8) . ?
C80 H80 0.9400 . ?
C81 H81 0.9400 . ?
C81 C82 1.353(10) . ?
C82 H82 0.9400 . ?
C83 H83 0.9400 . ?
C84 H84 0.9400 . ?
C85 H85 0.9400 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1A C1B 1.386(13) . ?
C1B C1C 1.397(10) . ?
C1B C1G 1.356(11) . ?
C1C H1C 0.9400 . ?
C1C C1D 1.350(10) . ?
C1D H1D 0.9400 . ?
C1D C1E 1.390(10) . ?
C1E H1E 0.9400 . ?
C1E C1F 1.363(10) . ?
C1F H1F 0.9400 . ?
C1F C1G 1.386(10) . ?
C1G H1G 0.9400 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H H1HC 0.9700 . ?
C1H C1I 1.473(10) . ?
C1I C1J 1.372(8) . ?
C1I C1N 1.359(8) . ?
C1J H1J 0.9400 . ?
C1J C1K 1.368(9) . ?
C1K H1K 0.9400 . ?
C1K C1L 1.345(9) . ?
C1L H1L 0.9400 . ?
C1L C1M 1.338(9) . ?
C1M H1M 0.9400 . ?
C1M C1N 1.356(9) . ?
C1N H1N 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1 Cl2 114.9(6) . . ?
Cl1 C1 Cl3 114.5(6) . . ?
Cl1 C1 H1 104.0 . . ?
Cl2 C1 Cl3 113.7(6) . . ?
Cl2 C1 H1 104.0 . . ?
Cl3 C1 H1 104.0 . . ?
C86 O1 C2 120.4(6) . . ?
C7 O2 C94 120.6(7) . . ?
C16 O3 C17 117.9(5) . . ?
C22 O4 C23 118.8(6) . . ?
C32 O5 C33 117.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O39 C6 H6A 109.5 . . ?
O39 C6 H6B 109.5 . . ?
O39 C6 H6C 109.5 . . ?
C46 O7 C47 118.7(5) . . ?
C55 O8 C56 117.8(4) . . ?
C66 O9 C65 119.7(5) . . ?
C71 O10 C72 118.3(5) . . ?
C3 C2 O1 116.2(8) . . ?
C3 C2 C82 123.0(7) . . ?
C82 C2 O1 120.7(8) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 C79 116.5(7) . . ?
C79 C3 C4 122.2(6) . . ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4B 107.5 . . ?
C3 C4 C5 119.5(5) . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
C94 C5 C4 121.2(6) . . ?
C94 C5 C11 117.2(6) . . ?
C11 C5 C4 121.5(6) . . ?
O2 C94 C5 117.7(7) . . ?
O2 C94 C8 119.5(7) . . ?
C5 C94 C8 122.7(6) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C94 C8 H8 119.7 . . ?
C9 C8 C94 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 118.3(6) . . ?
C85 C10 C9 120.9(6) . . ?
C85 C10 C11 120.7(6) . . ?
C10 C11 C5 119.7(6) . . ?
C12 C11 C5 122.8(6) . . ?
C12 C11 C10 117.5(6) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(6) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 C19 121.4(6) . . ?
C19 C13 C14 118.1(6) . . ?
C13 C14 C15 120.3(6) . . ?
C85 C14 C13 116.9(6) . . ?
C85 C14 C15 122.7(6) . . ?
C14 C15 C20 120.4(6) . . ?
C16 C15 C14 117.7(5) . . ?
C16 C15 C20 121.5(5) . . ?
O3 C16 C18 121.5(6) . . ?
C15 C16 O3 116.6(6) . . ?
C15 C16 C18 121.9(6) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 119.6 . . ?
C19 C18 C16 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C13 C19 H19 119.5 . . ?
C18 C19 C13 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C15 C20 H20A 107.8 . . ?
C15 C20 H20B 107.8 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 C15 118.0(5) . . ?
C21 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 C27 118.4(6) . . ?
C27 C21 C20 121.0(6) . . ?
O4 C22 C24 120.2(6) . . ?
C21 C22 O4 118.0(6) . . ?
C21 C22 C24 121.8(7) . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 120.0 . . ?
C25 C24 C22 120.1(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.0(6) . . ?
C84 C26 C25 121.0(6) . . ?
C84 C26 C27 120.0(6) . . ?
C26 C27 C21 119.7(6) . . ?
C28 C27 C21 122.6(5) . . ?
C28 C27 C26 117.7(5) . . ?
C27 C28 H28 118.6 . . ?
C27 C28 C29 122.8(5) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 119.6(6) . . ?
C28 C29 C35 121.9(5) . . ?
C35 C29 C30 118.5(5) . . ?
C31 C30 C29 118.9(6) . . ?
C84 C30 C29 117.1(5) . . ?
C84 C30 C31 124.0(5) . . ?
C30 C31 C36 120.4(6) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 C36 120.7(5) . . ?
O5 C32 C34 120.7(6) . . ?
C31 C32 O5 116.8(5) . . ?
C31 C32 C34 122.4(5) . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34 120.1 . . ?
C35 C34 C32 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C29 C35 H35 119.1 . . ?
C34 C35 C29 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C31 C36 H36A 107.0 . . ?
C31 C36 H36B 107.0 . . ?
C31 C36 C37 121.4(5) . . ?
H36A C36 H36B 106.7 . . ?
C37 C36 H36A 107.0 . . ?
C37 C36 H36B 107.0 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 C52 117.5(5) . . ?
C52 C37 C36 122.3(6) . . ?
C37 C38 O39 116.0(6) . . ?
C37 C38 C40 122.6(6) . . ?
O39 C38 C40 121.4(6) . . ?
C6 O39 C38 121.4(6) . . ?
C38 C40 H40 119.6 . . ?
C41 C40 C38 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C52 118.8(5) . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 C52 120.2(5) . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.7(5) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 123.1(5) . . ?
C43 C44 C50 116.5(5) . . ?
C45 C44 C50 120.4(5) . . ?
C44 C45 C53 120.8(5) . . ?
C46 C45 C44 117.9(5) . . ?
C46 C45 C53 121.2(5) . . ?
O7 C46 C48 119.4(5) . . ?
C45 C46 O7 118.9(5) . . ?
C45 C46 C48 121.7(6) . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48 119.5 . . ?
C49 C48 C46 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(6) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C44 118.2(5) . . ?
C51 C50 C44 120.4(5) . . ?
C51 C50 C49 121.4(5) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 C50 123.2(5) . . ?
C52 C51 H51 118.4 . . ?
C42 C52 C37 119.6(5) . . ?
C51 C52 C37 123.4(5) . . ?
C51 C52 C42 117.0(5) . . ?
C45 C53 H53A 108.0 . . ?
C45 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 C45 117.0(4) . . ?
C54 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C55 C54 C53 121.7(5) . . ?
C55 C54 C60 117.2(5) . . ?
C60 C54 C53 121.0(5) . . ?
O8 C55 C57 120.5(5) . . ?
C54 C55 O8 116.8(5) . . ?
C54 C55 C57 122.7(5) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57 120.2 . . ?
C58 C57 C55 119.7(5) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(5) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 117.9(5) . . ?
C83 C59 C58 121.1(5) . . ?
C83 C59 C60 120.9(5) . . ?
C54 C60 C59 120.6(5) . . ?
C61 C60 C54 123.0(5) . . ?
C61 C60 C59 116.4(5) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 122.8(5) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 C63 120.7(5) . . ?
C61 C62 C68 121.6(5) . . ?
C68 C62 C63 117.7(5) . . ?
C64 C63 C62 120.2(5) . . ?
C83 C63 C62 116.3(5) . . ?
C83 C63 C64 123.5(5) . . ?
C63 C64 C69 121.0(5) . . ?
C65 C64 C63 118.3(5) . . ?
C65 C64 C69 120.2(5) . . ?
O9 C65 C67 119.7(5) . . ?
C64 C65 O9 117.8(5) . . ?
C64 C65 C67 122.5(5) . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67 120.2 . . ?
C68 C67 C65 119.6(6) . . ?
C68 C67 H67 120.2 . . ?
C62 C68 H68 119.1 . . ?
C67 C68 C62 121.8(6) . . ?
C67 C68 H68 119.1 . . ?
C64 C69 H69A 107.4 . . ?
C64 C69 H69B 107.4 . . ?
H69A C69 H69B 107.0 . . ?
C70 C69 C64 119.5(5) . . ?
C70 C69 H69A 107.4 . . ?
C70 C69 H69B 107.4 . . ?
C71 C70 C69 121.8(5) . . ?
C71 C70 C76 118.0(5) . . ?
C76 C70 C69 119.7(5) . . ?
O10 C71 C70 116.5(5) . . ?
O10 C71 C73 122.0(5) . . ?
C70 C71 C73 121.5(5) . . ?
O10 C72 H72A 109.5 . . ?
O10 C72 H72B 109.5 . . ?
O10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73 119.4 . . ?
C74 C73 C71 121.2(6) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(6) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C76 118.2(5) . . ?
C80 C75 C74 120.9(6) . . ?
C80 C75 C76 120.9(6) . . ?
C75 C76 C70 119.7(5) . . ?
C77 C76 C70 123.5(5) . . ?
C77 C76 C75 116.8(5) . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.5(6) . . ?
C78 C77 H77 119.3 . . ?
C77 C78 C81 120.5(6) . . ?
C79 C78 C77 121.2(6) . . ?
C79 C78 C81 118.3(6) . . ?
C78 C79 C3 121.0(6) . . ?
C80 C79 C3 122.1(6) . . ?
C80 C79 C78 116.9(6) . . ?
C75 C80 H80 118.7 . . ?
C79 C80 C75 122.7(6) . . ?
C79 C80 H80 118.7 . . ?
C78 C81 H81 120.1 . . ?
C82 C81 C78 119.7(7) . . ?
C82 C81 H81 120.2 . . ?
C2 C82 H82 119.3 . . ?
C81 C82 C2 121.4(7) . . ?
C81 C82 H82 119.3 . . ?
C59 C83 C63 122.7(5) . . ?
C59 C83 H83 118.6 . . ?
C63 C83 H83 118.6 . . ?
C26 C84 H84 118.6 . . ?
C30 C84 C26 122.8(5) . . ?
C30 C84 H84 118.6 . . ?
C10 C85 C14 122.5(6) . . ?
C10 C85 H85 118.7 . . ?
C14 C85 H85 118.7 . . ?
O1 C86 H86A 109.5 . . ?
O1 C86 H86B 109.5 . . ?
O1 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B C1C 118.0(13) . . ?
C1G C1B C1A 118.8(13) . . ?
C1G C1B C1C 123.1(12) . . ?
C1B C1C H1C 120.8 . . ?
C1D C1C C1B 118.4(12) . . ?
C1D C1C H1C 120.8 . . ?
C1C C1D H1D 119.8 . . ?
C1C C1D C1E 120.5(12) . . ?
C1E C1D H1D 119.8 . . ?
C1D C1E H1E 120.4 . . ?
C1F C1E C1D 119.2(12) . . ?
C1F C1E H1E 120.4 . . ?
C1E C1F H1F 118.9 . . ?
C1E C1F C1G 122.2(12) . . ?
C1G C1F H1F 118.9 . . ?
C1B C1G C1F 116.4(12) . . ?
C1B C1G H1G 121.8 . . ?
C1F C1G H1G 121.8 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
C1I C1H H1HC 109.5 . . ?
C1J C1I C1H 120.6(9) . . ?
C1N C1I C1H 121.1(9) . . ?
C1N C1I C1J 118.2(8) . . ?
C1I C1J H1J 120.2 . . ?
C1K C1J C1I 119.6(8) . . ?
C1K C1J H1J 120.2 . . ?
C1J C1K H1K 119.6 . . ?
C1L C1K C1J 120.8(9) . . ?
C1L C1K H1K 119.6 . . ?
C1K C1L H1L 120.2 . . ?
C1M C1L C1K 119.6(9) . . ?
C1M C1L H1L 120.2 . . ?
C1L C1M H1M 119.8 . . ?
C1L C1M C1N 120.5(9) . . ?
C1N C1M H1M 119.8 . . ?
C1I C1N H1N 119.5 . . ?
C1M C1N C1I 121.0(8) . . ?
C1M C1N H1N 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 6.9(9) . . . . ?
O1 C2 C3 C79 -179.0(5) . . . . ?
O1 C2 C82 C81 178.1(7) . . . . ?
O2 C94 C8 C9 177.6(7) . . . . ?
O3 C16 C18 C19 -175.0(6) . . . . ?
O4 C22 C24 C25 -174.7(7) . . . . ?
O5 C32 C34 C35 177.4(5) . . . . ?
O7 C46 C48 C49 -175.1(5) . . . . ?
O8 C55 C57 C58 -179.1(5) . . . . ?
O9 C65 C67 C68 -178.9(6) . . . . ?
O10 C71 C73 C74 -178.8(5) . . . . ?
C2 C3 C4 C5 -125.7(7) . . . . ?
C2 C3 C79 C78 1.8(8) . . . . ?
C2 C3 C79 C80 -176.7(5) . . . . ?
C3 C2 C82 C81 1.0(12) . . . . ?
C3 C4 C5 C94 -123.0(7) . . . . ?
C3 C4 C5 C11 61.6(8) . . . . ?
C3 C79 C80 C75 179.1(5) . . . . ?
C4 C3 C79 C78 175.8(5) . . . . ?
C4 C3 C79 C80 -2.8(8) . . . . ?
C4 C5 C94 O2 6.7(9) . . . . ?
C4 C5 C94 C8 -174.5(6) . . . . ?
C4 C5 C11 C10 175.5(5) . . . . ?
C4 C5 C11 C12 -3.7(9) . . . . ?
C5 C94 C8 C9 -1.3(12) . . . . ?
C5 C11 C12 C13 177.7(5) . . . . ?
C94 C5 C11 C10 -0.1(8) . . . . ?
C94 C5 C11 C12 -179.3(6) . . . . ?
C94 C8 C9 C10 0.2(12) . . . . ?
C7 O2 C94 C5 -127.4(8) . . . . ?
C7 O2 C94 C8 53.8(11) . . . . ?
C8 C9 C10 C11 0.8(11) . . . . ?
C8 C9 C10 C85 176.7(7) . . . . ?
C9 C10 C11 C5 -0.8(9) . . . . ?
C9 C10 C11 C12 178.4(6) . . . . ?
C9 C10 C85 C14 -178.0(6) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C5 C94 O2 -177.7(5) . . . . ?
C11 C5 C94 C8 1.1(10) . . . . ?
C11 C10 C85 C14 -2.2(9) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C11 C12 C13 C19 -179.1(5) . . . . ?
C12 C13 C14 C15 -176.9(5) . . . . ?
C12 C13 C14 C85 0.2(8) . . . . ?
C12 C13 C19 C18 176.7(6) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C13 C14 C15 C20 173.7(5) . . . . ?
C13 C14 C85 C10 0.8(9) . . . . ?
C14 C13 C19 C18 -2.6(9) . . . . ?
C14 C15 C16 O3 175.0(5) . . . . ?
C14 C15 C16 C18 -3.4(9) . . . . ?
C14 C15 C20 C21 70.0(7) . . . . ?
C15 C14 C85 C10 177.8(6) . . . . ?
C15 C16 C18 C19 3.4(10) . . . . ?
C15 C20 C21 C22 -115.9(7) . . . . ?
C15 C20 C21 C27 69.7(7) . . . . ?
C16 C15 C20 C21 -117.0(6) . . . . ?
C16 C18 C19 C13 -0.2(10) . . . . ?
C17 O3 C16 C15 168.1(5) . . . . ?
C17 O3 C16 C18 -13.5(8) . . . . ?
C19 C13 C14 C15 2.4(8) . . . . ?
C19 C13 C14 C85 179.6(5) . . . . ?
C20 C15 C16 O3 1.9(8) . . . . ?
C20 C15 C16 C18 -176.6(5) . . . . ?
C20 C21 C22 O4 -1.5(8) . . . . ?
C20 C21 C22 C24 -180.0(6) . . . . ?
C20 C21 C27 C26 179.3(5) . . . . ?
C20 C21 C27 C28 1.1(9) . . . . ?
C21 C22 C24 C25 3.7(10) . . . . ?
C21 C27 C28 C29 177.3(5) . . . . ?
C22 C21 C27 C26 4.8(8) . . . . ?
C22 C21 C27 C28 -173.4(6) . . . . ?
C22 C24 C25 C26 -1.2(11) . . . . ?
C23 O4 C22 C21 164.1(6) . . . . ?
C23 O4 C22 C24 -17.4(9) . . . . ?
C24 C25 C26 C27 0.7(10) . . . . ?
C24 C25 C26 C84 177.5(7) . . . . ?
C25 C26 C27 C21 -2.4(8) . . . . ?
C25 C26 C27 C28 175.8(6) . . . . ?
C25 C26 C84 C30 -175.9(6) . . . . ?
C26 C27 C28 C29 -0.9(9) . . . . ?
C27 C21 C22 O4 173.1(5) . . . . ?
C27 C21 C22 C24 -5.5(9) . . . . ?
C27 C26 C84 C30 0.9(9) . . . . ?
C27 C28 C29 C30 3.0(9) . . . . ?
C27 C28 C29 C35 -176.8(6) . . . . ?
C28 C29 C30 C31 179.3(5) . . . . ?
C28 C29 C30 C84 -3.1(8) . . . . ?
C28 C29 C35 C34 179.6(6) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C29 C30 C31 C36 175.3(5) . . . . ?
C29 C30 C84 C26 1.2(8) . . . . ?
C30 C29 C35 C34 -0.2(9) . . . . ?
C30 C31 C32 O5 -178.5(5) . . . . ?
C30 C31 C32 C34 0.0(9) . . . . ?
C30 C31 C36 C37 64.8(8) . . . . ?
C31 C30 C84 C26 178.6(5) . . . . ?
C31 C32 C34 C35 -1.1(9) . . . . ?
C31 C36 C37 C38 -130.0(7) . . . . ?
C31 C36 C37 C52 57.0(8) . . . . ?
C32 C31 C36 C37 -120.9(7) . . . . ?
C32 C34 C35 C29 1.2(9) . . . . ?
C33 O5 C32 C31 -147.3(6) . . . . ?
C33 O5 C32 C34 34.2(8) . . . . ?
C35 C29 C30 C31 -0.8(8) . . . . ?
C35 C29 C30 C84 176.8(5) . . . . ?
C36 C31 C32 O5 7.1(8) . . . . ?
C36 C31 C32 C34 -174.4(5) . . . . ?
C36 C37 C38 O39 6.6(9) . . . . ?
C36 C37 C38 C40 -171.4(6) . . . . ?
C36 C37 C52 C42 170.0(5) . . . . ?
C36 C37 C52 C51 -9.1(8) . . . . ?
C37 C38 O39 C6 164.6(6) . . . . ?
C37 C38 C40 C41 0.4(11) . . . . ?
C38 C37 C52 C42 -3.2(8) . . . . ?
C38 C37 C52 C51 177.7(6) . . . . ?
C38 C40 C41 C42 -1.6(11) . . . . ?
O39 C38 C40 C41 -177.4(7) . . . . ?
C40 C38 O39 C6 -17.4(11) . . . . ?
C40 C41 C42 C43 -179.2(6) . . . . ?
C40 C41 C42 C52 0.3(9) . . . . ?
C41 C42 C43 C44 177.8(5) . . . . ?
C41 C42 C52 C37 2.1(8) . . . . ?
C41 C42 C52 C51 -178.8(5) . . . . ?
C42 C43 C44 C45 179.6(5) . . . . ?
C42 C43 C44 C50 0.9(7) . . . . ?
C43 C42 C52 C37 -178.4(5) . . . . ?
C43 C42 C52 C51 0.8(8) . . . . ?
C43 C44 C45 C46 -177.3(5) . . . . ?
C43 C44 C45 C53 -0.8(7) . . . . ?
C43 C44 C50 C49 -178.3(5) . . . . ?
C43 C44 C50 C51 0.7(7) . . . . ?
C44 C45 C46 O7 173.8(4) . . . . ?
C44 C45 C46 C48 -4.4(8) . . . . ?
C44 C45 C53 C54 69.3(7) . . . . ?
C44 C50 C51 C52 -1.6(8) . . . . ?
C45 C44 C50 C49 3.0(7) . . . . ?
C45 C44 C50 C51 -178.1(5) . . . . ?
C45 C46 C48 C49 3.1(9) . . . . ?
C45 C53 C54 C55 -116.0(6) . . . . ?
C45 C53 C54 C60 67.0(7) . . . . ?
C46 C45 C53 C54 -114.4(6) . . . . ?
C46 C48 C49 C50 1.5(9) . . . . ?
C47 O7 C46 C45 160.7(5) . . . . ?
C47 O7 C46 C48 -21.0(7) . . . . ?
C48 C49 C50 C44 -4.4(8) . . . . ?
C48 C49 C50 C51 176.6(5) . . . . ?
C49 C50 C51 C52 177.3(5) . . . . ?
C50 C44 C45 C46 1.3(7) . . . . ?
C50 C44 C45 C53 177.8(4) . . . . ?
C50 C51 C52 C37 179.9(5) . . . . ?
C50 C51 C52 C42 0.8(8) . . . . ?
C52 C37 C38 O39 180.0(6) . . . . ?
C52 C37 C38 C40 2.0(10) . . . . ?
C52 C42 C43 C44 -1.7(8) . . . . ?
C53 C45 C46 O7 -2.7(7) . . . . ?
C53 C45 C46 C48 179.1(5) . . . . ?
C53 C54 C55 O8 -1.0(8) . . . . ?
C53 C54 C55 C57 179.4(5) . . . . ?
C53 C54 C60 C59 -178.2(5) . . . . ?
C53 C54 C60 C61 4.2(8) . . . . ?
C54 C55 C57 C58 0.5(8) . . . . ?
C54 C60 C61 C62 179.0(5) . . . . ?
C55 C54 C60 C59 4.6(7) . . . . ?
C55 C54 C60 C61 -173.0(5) . . . . ?
C55 C57 C58 C59 1.4(8) . . . . ?
C56 O8 C55 C54 173.0(5) . . . . ?
C56 O8 C55 C57 -7.3(8) . . . . ?
C57 C58 C59 C60 -0.2(8) . . . . ?
C57 C58 C59 C83 177.5(5) . . . . ?
C58 C59 C60 C54 -2.8(7) . . . . ?
C58 C59 C60 C61 174.9(5) . . . . ?
C58 C59 C83 C63 -175.5(5) . . . . ?
C59 C60 C61 C62 1.3(8) . . . . ?
C60 C54 C55 O8 176.2(4) . . . . ?
C60 C54 C55 C57 -3.4(8) . . . . ?
C60 C59 C83 C63 2.1(8) . . . . ?
C60 C61 C62 C63 0.9(8) . . . . ?
C60 C61 C62 C68 -177.0(5) . . . . ?
C61 C62 C63 C64 -179.4(5) . . . . ?
C61 C62 C63 C83 -1.7(8) . . . . ?
C61 C62 C68 C67 178.7(6) . . . . ?
C62 C63 C64 C65 1.9(8) . . . . ?
C62 C63 C64 C69 173.6(5) . . . . ?
C62 C63 C83 C59 0.2(8) . . . . ?
C63 C62 C68 C67 0.7(9) . . . . ?
C63 C64 C65 O9 178.2(5) . . . . ?
C63 C64 C65 C67 -1.7(9) . . . . ?
C63 C64 C69 C70 67.4(7) . . . . ?
C64 C63 C83 C59 177.8(5) . . . . ?
C64 C65 C67 C68 1.0(10) . . . . ?
C64 C69 C70 C71 -118.8(6) . . . . ?
C64 C69 C70 C76 69.2(7) . . . . ?
C65 C64 C69 C70 -121.0(6) . . . . ?
C65 C67 C68 C62 -0.5(10) . . . . ?
C66 O9 C65 C64 174.3(9) . . . . ?
C66 O9 C65 C67 -5.8(11) . . . . ?
C68 C62 C63 C64 -1.4(8) . . . . ?
C68 C62 C63 C83 176.3(5) . . . . ?
C69 C64 C65 O9 6.3(9) . . . . ?
C69 C64 C65 C67 -173.5(6) . . . . ?
C69 C70 C71 O10 5.9(7) . . . . ?
C69 C70 C71 C73 -174.2(5) . . . . ?
C69 C70 C76 C75 174.1(5) . . . . ?
C69 C70 C76 C77 -4.9(8) . . . . ?
C70 C71 C73 C74 1.3(9) . . . . ?
C70 C76 C77 C78 179.9(5) . . . . ?
C71 C70 C76 C75 1.9(7) . . . . ?
C71 C70 C76 C77 -177.1(5) . . . . ?
C71 C73 C74 C75 -0.2(9) . . . . ?
C72 O10 C71 C70 169.9(5) . . . . ?
C72 O10 C71 C73 -10.0(8) . . . . ?
C73 C74 C75 C76 0.0(8) . . . . ?
C73 C74 C75 C80 -179.9(6) . . . . ?
C74 C75 C76 C70 -0.9(7) . . . . ?
C74 C75 C76 C77 178.2(5) . . . . ?
C74 C75 C80 C79 -178.9(5) . . . . ?
C75 C76 C77 C78 0.8(8) . . . . ?
C76 C70 C71 O10 178.0(5) . . . . ?
C76 C70 C71 C73 -2.1(8) . . . . ?
C76 C75 C80 C79 1.1(8) . . . . ?
C76 C77 C78 C79 0.8(8) . . . . ?
C76 C77 C78 C81 -178.3(5) . . . . ?
C77 C78 C79 C3 179.9(5) . . . . ?
C77 C78 C79 C80 -1.5(8) . . . . ?
C77 C78 C81 C82 179.2(6) . . . . ?
C78 C79 C80 C75 0.5(8) . . . . ?
C78 C81 C82 C2 0.0(11) . . . . ?
C79 C3 C4 C5 60.6(8) . . . . ?
C79 C78 C81 C82 0.1(9) . . . . ?
C80 C75 C76 C70 179.1(5) . . . . ?
C80 C75 C76 C77 -1.8(8) . . . . ?
C81 C78 C79 C3 -1.0(8) . . . . ?
C81 C78 C79 C80 177.6(5) . . . . ?
C82 C2 C3 C4 -175.9(6) . . . . ?
C82 C2 C3 C79 -1.8(10) . . . . ?
C83 C59 C60 C54 179.4(5) . . . . ?
C83 C59 C60 C61 -2.8(8) . . . . ?
C83 C63 C64 C65 -175.7(5) . . . . ?
C83 C63 C64 C69 -3.9(8) . . . . ?
C84 C26 C27 C21 -179.3(5) . . . . ?
C84 C26 C27 C28 -1.1(8) . . . . ?
C84 C30 C31 C32 -176.5(5) . . . . ?
C84 C30 C31 C36 -2.1(8) . . . . ?
C85 C10 C11 C5 -176.7(5) . . . . ?
C85 C10 C11 C12 2.5(9) . . . . ?
C85 C14 C15 C16 -176.5(5) . . . . ?
C85 C14 C15 C20 -3.2(8) . . . . ?
C86 O1 C2 C3 -146.8(7) . . . . ?
C86 O1 C2 C82 35.9(11) . . . . ?
C1A C1B C1C C1D 178.5(11) . . . . ?
C1A C1B C1G C1F -177.4(11) . . . . ?
C1B C1C C1D C1E 2(2) . . . . ?
C1C C1B C1G C1F 5(2) . . . . ?
C1C C1D C1E C1F -2(2) . . . . ?
C1D C1E C1F C1G 3(3) . . . . ?
C1E C1F C1G C1B -5(2) . . . . ?
C1G C1B C1C C1D -3.8(18) . . . . ?
C1H C1I C1J C1K 178.4(8) . . . . ?
C1H C1I C1N C1M -177.7(8) . . . . ?
C1I C1J C1K C1L 3.0(16) . . . . ?
C1J C1I C1N C1M 3.6(13) . . . . ?
C1J C1K C1L C1M -3.7(18) . . . . ?
C1K C1L C1M C1N 4.4(18) . . . . ?
C1L C1M C1N C1I -4.4(16) . . . . ?
C1N C1I C1J C1K -2.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and methanol'
