# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_k020m
_database_code_depnum_ccdc_archive 'CCDC 2065576'
loop_
_audit_author_name
_audit_author_address
'Zheng Li' 'Jilin University'
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H54 O10), 2(C H Cl3), 2(C6 H14)'
_chemical_formula_sum            'C128 H138 Cl6 O20'
_chemical_formula_weight         2209.08
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0838(7)
_cell_length_b                   15.3449(9)
_cell_length_c                   16.0627(10)
_cell_angle_alpha                84.6388(14)
_cell_angle_beta                 89.2490(14)
_cell_angle_gamma                88.2990(12)
_cell_volume                     2963.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.811
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16545
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         1.686
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_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                4171
_reflns_number_total             11749
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1064
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1904P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1AA-C50
 1.5 with sigma of 0.02
 H50A-C50
 0.96 with sigma of 0.02
 C50-H50B
 0.96 with sigma of 0.02
 C50-H50C
 0.96 with sigma of 0.02
 C0AA-O8
 1 with sigma of 0.02
 C65-C78
 1.5 with sigma of 0.02
 C78-C65
 1.6 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C53(H53A,H53B), C65(H65A,H65B), C78(H78A,H78B), C1AA(H1AA,H1AB)
2.c Me refined with riding coordinates and stretchable bonds:
 C50(H50A,H50B,H50C)
2.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C22(H22), C24(H24), C28(H28), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C48(H48), C56(H56), C63(H63), C66(H66), C68(H68),
  C59(H59), C67(H67), C71(H71), C72(H72), C0AA(H0AA)
2.e Fitted hexagon refined as free rotating group:
 C68(C47,C59,C67,C62,C71)
2.f Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,
 H64B,H64C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7219(3) 0.5078(3) 0.0237(3) 0.0820(11) Uani 1 1 d . . . . .
O2 O 1.0716(3) 0.6470(3) 0.1022(3) 0.0836(12) Uani 1 1 d . . . . .
O3 O 0.9689(3) 0.9777(3) 0.1507(3) 0.0855(12) Uani 1 1 d . . . . .
C4 C 0.6396(4) 0.6461(4) -0.0177(3) 0.0611(13) Uani 1 1 d . . . . .
C5 C 1.0423(4) 0.8366(4) 0.1924(4) 0.0620(14) Uani 1 1 d . . . . .
C6 C 0.6355(4) 0.5689(4) 0.0316(3) 0.0650(14) Uani 1 1 d . . . . .
O7 O 0.3779(3) 0.7494(3) 0.0499(3) 0.0972(14) Uani 1 1 d . . . . .
C8 C 0.9972(4) 0.7859(4) 0.0533(3) 0.0603(13) Uani 1 1 d . . . . .
C9 C 0.9612(4) 0.8466(4) 0.3553(3) 0.0654(14) Uani 1 1 d . . . . .
O10 O 1.0324(3) 0.7070(3) 0.3965(3) 0.0900(12) Uani 1 1 d . . . . .
C11 C 0.4600(4) 0.6134(4) 0.0932(3) 0.0628(14) Uani 1 1 d . . . . .
C12 C 0.8356(4) 0.8003(4) -0.0335(3) 0.0669(14) Uani 1 1 d . . . . .
O13 O 0.7530(3) 0.8486(3) -0.0780(3) 0.0910(13) Uani 1 1 d . . . . .
O14 O 0.7267(4) 0.9599(3) 0.4239(3) 0.0949(13) Uani 1 1 d . . . . .
C15 C 1.0179(4) 0.7723(4) 0.3324(4) 0.0635(14) Uani 1 1 d . . . . .
C16 C 0.9911(4) 0.6956(4) 0.0540(3) 0.0621(14) Uani 1 1 d . . . . .
C17 C 0.9845(4) 0.9113(3) 0.2144(4) 0.0632(14) Uani 1 1 d . . . . .
C18 C 0.6015(5) 0.8374(4) 0.4539(3) 0.0719(15) Uani 1 1 d . . . . .
H18 H 0.540273 0.875382 0.446893 0.086 Uiso 1 1 calc R . . . .
O19 O 0.6602(3) 0.6063(3) 0.5008(3) 0.0923(13) Uani 1 1 d . . . . .
C20 C 0.8294(4) 0.7095(4) -0.0323(3) 0.0647(14) Uani 1 1 d . . . . .
C21 C 0.9451(4) 0.9161(3) 0.2939(4) 0.0638(14) Uani 1 1 d . . . . .
H21 H 0.906803 0.966439 0.307312 0.077 Uiso 1 1 calc R . . . .
C22 C 1.0597(4) 0.7675(4) 0.2546(4) 0.0627(14) Uani 1 1 d . . . . .
H22 H 1.100423 0.717923 0.242213 0.075 Uiso 1 1 calc R . . . .
C23 C 0.4653(4) 0.6898(4) 0.0432(4) 0.0662(14) Uani 1 1 d . . . . .
C24 C 0.3595(4) 0.7055(4) 0.2579(4) 0.0719(16) Uani 1 1 d . . . . .
H24 H 0.326619 0.743283 0.216167 0.086 Uiso 1 1 calc R . . . .
C25 C 0.5854(4) 0.7487(4) 0.4724(3) 0.0655(14) Uani 1 1 d . . . . .
C26 C 0.8003(4) 0.8169(4) 0.4550(3) 0.0675(14) Uani 1 1 d . . . . .
C27 C 0.3803(4) 0.7372(4) 0.3353(4) 0.0698(15) Uani 1 1 d . . . . .
C28 C 0.9189(5) 0.8367(4) 0.0082(3) 0.0669(15) Uani 1 1 d . . . . .
H28 H 0.922374 0.897367 0.005923 0.080 Uiso 1 1 calc R . . . .
C29 C 0.4332(4) 0.6812(4) 0.3976(4) 0.0676(15) Uani 1 1 d . . . . .
C30 C 0.7069(5) 0.8709(4) 0.4456(3) 0.0688(15) Uani 1 1 d . . . . .
C31 C 0.9091(4) 0.6589(4) 0.0116(4) 0.0666(15) Uani 1 1 d . . . . .
H31 H 0.907251 0.598308 0.012520 0.080 Uiso 1 1 calc R . . . .
C32 C 0.7841(4) 0.7294(4) 0.4747(3) 0.0704(15) Uani 1 1 d . . . . .
H32 H 0.845639 0.691966 0.482883 0.084 Uiso 1 1 calc R . . . .
C33 C 0.5529(4) 0.7073(4) -0.0135(4) 0.0699(15) Uani 1 1 d . . . . .
H33 H 0.553100 0.759492 -0.047986 0.084 Uiso 1 1 calc R . . . .
C34 C 0.6797(5) 0.6945(4) 0.4828(3) 0.0723(15) Uani 1 1 d . . . . .
C35 C 0.5470(4) 0.5509(4) 0.0871(3) 0.0663(14) Uani 1 1 d . . . . .
H35 H 0.545634 0.497675 0.119985 0.080 Uiso 1 1 calc R . . . .
C36 C 0.4566(5) 0.5965(4) 0.3798(4) 0.0756(16) Uani 1 1 d . . . . .
H36 H 0.491346 0.558976 0.420868 0.091 Uiso 1 1 calc R . . . .
C37 C 0.4323(5) 0.5629(4) 0.3049(4) 0.0722(15) Uani 1 1 d . . . . .
C38 C 0.3376(4) 0.8275(4) 0.3462(4) 0.0731(16) Uani 1 1 d . . . . .
C39 C 1.0826(4) 0.8288(3) 0.1040(3) 0.0646(14) Uani 1 1 d . . . . .
H39A H 1.151130 0.794184 0.105105 0.078 Uiso 1 1 calc R . . . .
H39B H 1.097628 0.886583 0.077263 0.078 Uiso 1 1 calc R . . . .
C40 C 0.3862(4) 0.6199(4) 0.2411(3) 0.0653(14) Uani 1 1 d . . . . .
C41 C 0.3653(4) 0.5932(4) 0.1534(3) 0.0712(15) Uani 1 1 d . . . . .
H41A H 0.352471 0.530888 0.157198 0.085 Uiso 1 1 calc R . . . .
H41B H 0.298818 0.623570 0.131572 0.085 Uiso 1 1 calc R . . . .
C42 C 0.9167(4) 0.8518(4) 0.4431(4) 0.0777(16) Uani 1 1 d . . . . .
H42A H 0.915867 0.912378 0.455944 0.093 Uiso 1 1 calc R . . . .
H42B H 0.965931 0.818580 0.482198 0.093 Uiso 1 1 calc R . . . .
C43 C 0.7373(4) 0.6672(4) -0.0761(3) 0.0727(15) Uani 1 1 d . . . . .
H43A H 0.765789 0.613719 -0.097266 0.087 Uiso 1 1 calc R . . . .
H43B H 0.712377 0.706515 -0.123368 0.087 Uiso 1 1 calc R . . . .
Cl44 Cl -0.1094(4) 1.2201(3) 0.3503(3) 0.2452(18) Uani 1 1 d . . . A 1
C45 C 0.4700(4) 0.7131(4) 0.4792(3) 0.0735(15) Uani 1 1 d . . . . .
H45A H 0.418551 0.758525 0.494970 0.088 Uiso 1 1 calc R . . . .
H45B H 0.468361 0.664942 0.522834 0.088 Uiso 1 1 calc R . . . .
Cl46 Cl -0.0022(5) 1.2982(3) 0.2107(3) 0.284(3) Uani 1 1 d . . . A 1
C48 C 0.2572(5) 0.8430(5) 0.4041(4) 0.0870(19) Uani 1 1 d . . . . .
H48 H 0.233317 0.796999 0.441211 0.104 Uiso 1 1 calc R . . . .
Cl49 Cl -0.0214(5) 1.3849(3) 0.3584(3) 0.296(3) Uani 1 1 d . . . A 1
C51 C 1.0870(6) 0.6273(4) 0.3785(5) 0.112(2) Uani 1 1 d . . . . .
H51A H 1.049705 0.603401 0.333739 0.168 Uiso 1 1 calc GR . . . .
H51B H 1.085637 0.586174 0.427396 0.168 Uiso 1 1 calc GR . . . .
H51C H 1.162327 0.638447 0.362297 0.168 Uiso 1 1 calc GR . . . .
C52 C 1.0609(5) 0.5572(4) 0.1143(5) 0.100(2) Uani 1 1 d . . . . .
H52A H 1.075018 0.532138 0.062483 0.151 Uiso 1 1 calc GR . . . .
H52B H 0.987114 0.544139 0.133452 0.151 Uiso 1 1 calc GR . . . .
H52C H 1.113097 0.532971 0.155322 0.151 Uiso 1 1 calc GR . . . .
C53 C 0.7363(10) 0.7469(11) 0.2054(10) 0.204(6) Uani 1 1 d . . . . .
H53A H 0.761255 0.737362 0.149222 0.244 Uiso 1 1 calc R . . . .
H53B H 0.797528 0.772420 0.232017 0.244 Uiso 1 1 calc R . . . .
C54 C 0.7261(6) 0.4319(4) 0.0769(5) 0.102(2) Uani 1 1 d . . . . .
H54A H 0.659878 0.399941 0.071295 0.153 Uiso 1 1 calc GR . . . .
H54B H 0.731971 0.446318 0.133541 0.153 Uiso 1 1 calc GR . . . .
H54C H 0.789307 0.396542 0.062985 0.153 Uiso 1 1 calc GR . . . .
C55 C 0.9199(7) 1.0583(4) 0.1731(5) 0.119(3) Uani 1 1 d . . . . .
H55A H 0.909315 1.097764 0.123718 0.178 Uiso 1 1 calc GR . . . .
H55B H 0.967794 1.083989 0.210692 0.178 Uiso 1 1 calc GR . . . .
H55C H 0.849651 1.047228 0.200071 0.178 Uiso 1 1 calc GR . . . .
C56 C 0.2115(6) 0.9246(7) 0.4082(6) 0.109(3) Uani 1 1 d . . . . .
H56 H 0.156390 0.933735 0.447632 0.130 Uiso 1 1 calc R . . . .
C57 C 0.2462(7) 0.9942(7) 0.3541(6) 0.106(3) Uani 1 1 d . . . . .
C58 C 0.7594(6) 0.9400(5) -0.0833(5) 0.120(3) Uani 1 1 d . . . . .
H58A H 0.819519 0.958232 -0.119874 0.181 Uiso 1 1 calc GR . . . .
H58B H 0.771770 0.958204 -0.028653 0.181 Uiso 1 1 calc GR . . . .
H58C H 0.691302 0.966208 -0.104926 0.181 Uiso 1 1 calc GR . . . .
C60 C 0.6374(6) 1.0169(5) 0.4134(6) 0.128(3) Uani 1 1 d . . . . .
H60A H 0.662813 1.075498 0.401619 0.192 Uiso 1 1 calc GR . . . .
H60B H 0.593158 1.013415 0.463670 0.192 Uiso 1 1 calc GR . . . .
H60C H 0.593633 1.001784 0.367734 0.192 Uiso 1 1 calc GR . . . .
C61 C 0.3681(7) 0.8219(6) -0.0086(7) 0.173(5) Uani 1 1 d . . . . .
H61A H 0.369634 0.802947 -0.063928 0.260 Uiso 1 1 calc GR . . . .
H61B H 0.428575 0.859982 -0.002674 0.260 Uiso 1 1 calc GR . . . .
H61C H 0.299409 0.852854 0.000316 0.260 Uiso 1 1 calc GR . . . .
C63 C 0.3743(6) 0.8971(5) 0.2951(5) 0.099(2) Uani 1 1 d . . . . .
H63 H 0.430808 0.888207 0.256719 0.118 Uiso 1 1 calc R . . . .
C64 C 0.7513(6) 0.5467(5) 0.5077(6) 0.126(3) Uani 1 1 d . . . . .
H64A H 0.789975 0.548056 0.455082 0.190 Uiso 1 1 calc GR . . . .
H64B H 0.725506 0.488764 0.522951 0.190 Uiso 1 1 calc GR . . . .
H64C H 0.800353 0.562750 0.549911 0.190 Uiso 1 1 calc GR . . . .
C65 C 0.6564(8) 0.8956(9) 0.1631(8) 0.156(4) Uani 1 1 d D . . . .
H65A H 0.703918 0.890170 0.114599 0.188 Uiso 1 1 calc R . . . .
H65B H 0.702757 0.921065 0.202746 0.188 Uiso 1 1 calc R . . . .
C66 C 0.3285(7) 0.9817(5) 0.2994(5) 0.113(2) Uani 1 1 d . . . . .
H66 H 0.355015 1.028546 0.264708 0.135 Uiso 1 1 calc R . . . .
C68 C 0.5669(4) 0.4377(4) 0.2975(3) 0.113(2) Uani 1 1 d . . . . .
H68 H 0.624065 0.475730 0.303706 0.136 Uiso 1 1 calc R . . . .
C47 C 0.4576(5) 0.4688(3) 0.2966(3) 0.0886(19) Uani 1 1 d G . . . .
C59 C 0.3721(4) 0.4120(4) 0.2873(3) 0.124(3) Uani 1 1 d G . . . .
H59 H 0.299054 0.432845 0.286692 0.149 Uiso 1 1 calc R . . . .
C67 C 0.3958(7) 0.3241(4) 0.2789(3) 0.175(6) Uani 1 1 d G . . . .
H67 H 0.338633 0.286030 0.272709 0.210 Uiso 1 1 calc R . . . .
C62 C 0.5051(8) 0.2929(3) 0.2798(3) 0.189(7) Uani 1 1 d G . . . .
C71 C 0.5906(6) 0.3497(5) 0.2891(3) 0.155(4) Uani 1 1 d G . . . .
H71 H 0.663645 0.328913 0.289723 0.186 Uiso 1 1 calc R . . . .
O69 O 0.2033(8) 1.1327(8) 0.3224(7) 0.203(4) Uani 1 1 d . . . . .
C70 C -0.0044(9) 1.2875(6) 0.3171(8) 0.160(4) Uani 1 1 d . . . A 1
H70 H 0.065932 1.260006 0.336752 0.192 Uiso 1 1 calc R . . A 1
C72 C 0.1705(19) 1.0803(13) 0.3646(8) 0.235(11) Uani 1 1 d . . . . .
H72 H 0.109740 1.084508 0.400269 0.282 Uiso 1 1 calc R . . . .
C74 C 0.5884(12) 0.9675(10) 0.1352(10) 0.254(8) Uani 1 1 d . . . . .
H74A H 0.622568 0.999259 0.087807 0.381 Uiso 1 1 calc GR . . . .
H74B H 0.578154 1.005270 0.179290 0.381 Uiso 1 1 calc GR . . . .
H74C H 0.517873 0.947469 0.119438 0.381 Uiso 1 1 calc GR . . . .
C78 C 0.6538(10) 0.8112(11) 0.1966(9) 0.205(6) Uani 1 1 d D . . . .
H78A H 0.595972 0.785557 0.166230 0.246 Uiso 1 1 calc R . . . .
H78B H 0.624615 0.814695 0.252776 0.246 Uiso 1 1 calc R . . . .
C50 C 0.7998(6) 0.6083(5) 0.2539(6) 0.100(2) Uani 1 1 d D . . . .
H50A H 0.7727(7) 0.5585(8) 0.2840(7) 0.149 Uiso 1 1 calc DGR . . . .
H50B H 0.8238(7) 0.5944(6) 0.2013(8) 0.149 Uiso 1 1 calc DGR . . . .
H50C H 0.8588(10) 0.6288(6) 0.2825(7) 0.149 Uiso 1 1 calc DGR . . . .
C1AA C 0.7234(11) 0.6672(11) 0.2458(10) 0.214(7) Uani 1 1 d D . . . .
H1AA H 0.698153 0.676720 0.301861 0.256 Uiso 1 1 calc R . . . .
H1AB H 0.662396 0.641551 0.218970 0.256 Uiso 1 1 calc R . . . .
C0AA C 0.5266(19) 0.2032(10) 0.2664(12) 0.309(15) Uani 1 1 d D . . . .
H0AA H 0.460248 0.173901 0.271654 0.370 Uiso 1 1 calc R . . . .
O8 O 0.5835(16) 0.1628(7) 0.2542(11) 0.333(9) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.395(6) . ?
O1 C54 1.380(7) . ?
O2 C16 1.404(6) . ?
O2 C52 1.383(6) . ?
O3 C17 1.385(6) . ?
O3 C55 1.430(7) . ?
C4 C6 1.364(7) . ?
C4 C33 1.391(7) . ?
C4 C43 1.522(7) . ?
C5 C17 1.396(7) . ?
C5 C22 1.399(7) . ?
C5 C39 1.510(7) . ?
C6 C35 1.401(7) . ?
O7 C23 1.385(6) . ?
O7 C61 1.392(7) . ?
C8 C16 1.389(7) . ?
C8 C28 1.377(7) . ?
C8 C39 1.524(7) . ?
C9 C15 1.389(7) . ?
C9 C21 1.394(7) . ?
C9 C42 1.511(8) . ?
O10 C15 1.378(6) . ?
O10 C51 1.425(7) . ?
C11 C23 1.361(7) . ?
C11 C35 1.411(7) . ?
C11 C41 1.509(7) . ?
C12 O13 1.389(6) . ?
C12 C20 1.396(7) . ?
C12 C28 1.377(7) . ?
O13 C58 1.402(7) . ?
O14 C30 1.404(6) . ?
O14 C60 1.371(7) . ?
C15 C22 1.349(7) . ?
C16 C31 1.373(7) . ?
C17 C21 1.365(7) . ?
C18 C25 1.384(7) . ?
C18 C30 1.387(7) . ?
O19 C34 1.383(7) . ?
O19 C64 1.408(7) . ?
C20 C31 1.377(7) . ?
C20 C43 1.517(7) . ?
C23 C33 1.404(7) . ?
C24 C27 1.405(8) . ?
C24 C40 1.394(7) . ?
C25 C34 1.393(7) . ?
C25 C45 1.512(7) . ?
C26 C30 1.382(7) . ?
C26 C32 1.368(7) . ?
C26 C42 1.523(7) . ?
C27 C29 1.404(8) . ?
C27 C38 1.489(8) . ?
C29 C36 1.378(7) . ?
C29 C45 1.517(8) . ?
C32 C34 1.385(7) . ?
C36 C37 1.391(8) . ?
C37 C40 1.395(7) . ?
C37 C47 1.484(7) . ?
C38 C48 1.367(8) . ?
C38 C63 1.365(8) . ?
C40 C41 1.528(7) . ?
Cl44 C70 1.709(11) . ?
Cl46 C70 1.700(12) . ?
C48 C56 1.361(9) . ?
Cl49 C70 1.697(10) . ?
C53 C78 1.381(16) . ?
C53 C1AA 1.342(15) . ?
C56 C57 1.383(11) . ?
C57 C66 1.340(11) . ?
C57 C72 1.61(2) . ?
C63 C66 1.403(9) . ?
C65 C74 1.399(14) . ?
C65 C78 1.357(11) . ?
C68 C47 1.3900 . ?
C68 C71 1.3900 . ?
C47 C59 1.3900 . ?
C59 C67 1.3900 . ?
C67 C62 1.3900 . ?
C62 C71 1.3900 . ?
C62 C0AA 1.430(15) . ?
O69 C72 1.082(14) . ?
C50 C1AA 1.272(13) . ?
C0AA O8 0.942(16) . ?

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
C54 O1 C6 119.6(5) . . ?
C52 O2 C16 117.7(4) . . ?
C17 O3 C55 117.1(5) . . ?
C6 C4 C33 119.1(5) . . ?
C6 C4 C43 121.6(5) . . ?
C33 C4 C43 119.4(5) . . ?
C17 C5 C22 118.0(5) . . ?
C17 C5 C39 121.4(5) . . ?
C22 C5 C39 120.6(5) . . ?
O1 C6 C35 121.1(5) . . ?
C4 C6 O1 117.5(5) . . ?
C4 C6 C35 121.4(5) . . ?
C23 O7 C61 119.4(5) . . ?
C16 C8 C39 122.2(5) . . ?
C28 C8 C16 117.7(5) . . ?
C28 C8 C39 120.1(5) . . ?
C15 C9 C21 117.6(5) . . ?
C15 C9 C42 121.5(5) . . ?
C21 C9 C42 120.9(5) . . ?
C15 O10 C51 118.5(5) . . ?
C23 C11 C35 117.8(5) . . ?
C23 C11 C41 122.7(5) . . ?
C35 C11 C41 119.5(5) . . ?
O13 C12 C20 115.6(5) . . ?
C28 C12 O13 124.1(5) . . ?
C28 C12 C20 120.3(5) . . ?
C12 O13 C58 117.0(5) . . ?
C60 O14 C30 118.3(5) . . ?
O10 C15 C9 114.4(5) . . ?
C22 C15 C9 122.0(5) . . ?
C22 C15 O10 123.5(5) . . ?
C8 C16 O2 115.2(5) . . ?
C31 C16 O2 124.1(5) . . ?
C31 C16 C8 120.7(5) . . ?
O3 C17 C5 115.9(5) . . ?
C21 C17 O3 123.3(5) . . ?
C21 C17 C5 120.8(5) . . ?
C25 C18 C30 121.5(5) . . ?
C34 O19 C64 118.8(5) . . ?
C12 C20 C43 121.6(5) . . ?
C31 C20 C12 117.6(5) . . ?
C31 C20 C43 120.8(5) . . ?
C17 C21 C9 121.0(5) . . ?
C15 C22 C5 120.6(5) . . ?
O7 C23 C33 121.4(5) . . ?
C11 C23 O7 116.4(5) . . ?
C11 C23 C33 122.2(5) . . ?
C40 C24 C27 122.8(6) . . ?
C18 C25 C34 117.1(5) . . ?
C18 C25 C45 120.8(5) . . ?
C34 C25 C45 122.0(5) . . ?
C30 C26 C42 122.1(5) . . ?
C32 C26 C30 117.0(5) . . ?
C32 C26 C42 120.9(5) . . ?
C24 C27 C29 118.7(6) . . ?
C24 C27 C38 116.3(5) . . ?
C29 C27 C38 124.9(5) . . ?
C12 C28 C8 121.8(5) . . ?
C27 C29 C45 122.1(6) . . ?
C36 C29 C27 117.1(6) . . ?
C36 C29 C45 120.7(5) . . ?
C18 C30 O14 123.2(5) . . ?
C26 C30 O14 115.4(5) . . ?
C26 C30 C18 121.3(6) . . ?
C16 C31 C20 121.8(5) . . ?
C26 C32 C34 122.7(5) . . ?
C4 C33 C23 119.5(5) . . ?
O19 C34 C25 115.4(5) . . ?
O19 C34 C32 124.3(5) . . ?
C32 C34 C25 120.3(6) . . ?
C6 C35 C11 120.0(5) . . ?
C29 C36 C37 124.9(6) . . ?
C36 C37 C40 118.0(6) . . ?
C36 C37 C47 118.6(5) . . ?
C40 C37 C47 123.5(5) . . ?
C48 C38 C27 121.5(6) . . ?
C63 C38 C27 120.3(5) . . ?
C63 C38 C48 118.1(6) . . ?
C5 C39 C8 111.4(4) . . ?
C24 C40 C37 118.3(5) . . ?
C24 C40 C41 118.7(5) . . ?
C37 C40 C41 123.0(6) . . ?
C11 C41 C40 113.3(4) . . ?
C9 C42 C26 112.8(4) . . ?
C20 C43 C4 111.9(4) . . ?
C25 C45 C29 112.0(4) . . ?
C56 C48 C38 120.9(7) . . ?
C1AA C53 C78 124.2(13) . . ?
C48 C56 C57 120.6(7) . . ?
C56 C57 C72 110.8(10) . . ?
C66 C57 C56 119.6(8) . . ?
C66 C57 C72 129.4(11) . . ?
C38 C63 C66 121.4(7) . . ?
C78 C65 C74 142.7(12) . . ?
C57 C66 C63 119.2(8) . . ?
C47 C68 C71 120.0 . . ?
C68 C47 C37 120.0(5) . . ?
C68 C47 C59 120.0 . . ?
C59 C47 C37 120.0(5) . . ?
C67 C59 C47 120.0 . . ?
C59 C67 C62 120.0 . . ?
C67 C62 C0AA 118.4(12) . . ?
C71 C62 C67 120.0 . . ?
C71 C62 C0AA 121.5(12) . . ?
C62 C71 C68 120.0 . . ?
Cl46 C70 Cl44 108.5(7) . . ?
Cl49 C70 Cl44 109.8(7) . . ?
Cl49 C70 Cl46 112.7(6) . . ?
O69 C72 C57 107(2) . . ?
C65 C78 C53 130.8(12) . . ?
C50 C1AA C53 124.0(14) . . ?
O8 C0AA C62 143(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
