# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc243xnv
_database_code_depnum_ccdc_archive 'CCDC 1969977'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0PY00327A 2020
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi' 'Kuwait University'
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H66 Br4 O10'
_chemical_formula_weight         1182.69

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3567(8)
_cell_length_b                   12.1184(9)
_cell_length_c                   22.4299(15)
_cell_angle_alpha                91.283(6)
_cell_angle_beta                 95.977(7)
_cell_angle_gamma                110.754(8)
_cell_volume                     2612.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10746
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.137
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18256
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             9072
_reflns_number_gt                4246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9072
_refine_ls_number_parameters     614
_refine_ls_number_restraints     577
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.03496(7) 0.52977(9) 0.74853(4) 0.0645(3) Uani 1 1 d . U . . .
Br2 Br 0.69164(8) 0.48852(10) 0.74255(4) 0.0799(4) Uani 1 1 d . U . . .
Br3 Br 0.21204(9) 0.89468(9) 1.04855(4) 0.0695(3) Uani 1 1 d . U . . .
Br4 Br 0.32649(9) 1.00386(10) 0.46489(5) 0.0881(4) Uani 1 1 d . U . . .
O1 O -0.0952(4) 0.1433(4) 0.73969(17) 0.0344(11) Uani 1 1 d . U . . .
O2 O 0.4173(4) 0.2318(5) 0.87097(19) 0.0426(12) Uani 1 1 d . U . . .
O3 O 0.0423(4) 0.4157(4) 0.92908(19) 0.0406(12) Uani 1 1 d . U . . .
O4 O 0.5998(4) 0.6793(4) 0.92769(18) 0.0371(11) Uani 1 1 d . U . . .
O5 O 0.1906(4) 0.8377(4) 0.86374(18) 0.0389(12) Uani 1 1 d . U . . .
O6 O 0.6471(4) 0.8978(4) 0.74256(18) 0.0351(11) Uani 1 1 d . U . . .
O7 O 0.1386(4) 0.8166(4) 0.63669(18) 0.0331(11) Uani 1 1 d . U . . .
O8 O 0.5003(4) 0.6061(4) 0.56893(19) 0.0397(12) Uani 1 1 d . U . . .
O9 O -0.0348(4) 0.3908(4) 0.57142(18) 0.0349(11) Uani 1 1 d . U . . .
O10 O 0.3552(4) 0.1840(4) 0.6322(2) 0.0417(12) Uani 1 1 d . U . . .
C1 C 0.1312(6) 0.1390(6) 0.7456(3) 0.0260(13) Uani 1 1 d . U . . .
C2 C 0.0309(5) 0.1658(6) 0.7743(3) 0.0279(13) Uani 1 1 d . U . . .
C3 C 0.0611(6) 0.2123(6) 0.8321(3) 0.0283(14) Uani 1 1 d . U . . .
H3 H -0.008336 0.230001 0.850602 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1893(6) 0.2345(6) 0.8647(3) 0.0293(13) Uani 1 1 d . U . . .
C5 C 0.2884(6) 0.2046(6) 0.8364(3) 0.0308(14) Uani 1 1 d . U . . .
C6 C 0.2602(6) 0.1606(6) 0.7783(3) 0.0282(14) Uani 1 1 d . U . . .
H6 H 0.330248 0.144305 0.759560 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2214(6) 0.2901(6) 0.9287(3) 0.0336(14) Uani 1 1 d . U . . .
H7A H 0.136445 0.261641 0.949220 0.040 Uiso 1 1 calc R U . . .
H7B H 0.293263 0.265788 0.951275 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2723(6) 0.4226(6) 0.9285(2) 0.0298(13) Uani 1 1 d . U . . .
C9 C 0.1803(6) 0.4864(6) 0.9291(3) 0.0303(13) Uani 1 1 d . U . . .
C10 C 0.2294(6) 0.6072(6) 0.9300(3) 0.0319(14) Uani 1 1 d . U . . .
H10 H 0.165819 0.647536 0.930646 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3709(6) 0.6726(6) 0.9299(3) 0.0312(13) Uani 1 1 d . U . . .
C12 C 0.4600(6) 0.6101(7) 0.9285(3) 0.0326(14) Uani 1 1 d . U . . .
C13 C 0.4124(6) 0.4873(6) 0.9277(2) 0.0311(14) Uani 1 1 d . U . . .
H13 H 0.476336 0.447445 0.926512 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4203(6) 0.8051(6) 0.9282(3) 0.0366(15) Uani 1 1 d . U . . .
H14A H 0.515440 0.840394 0.949665 0.044 Uiso 1 1 calc R U . . .
H14B H 0.358593 0.835256 0.949046 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4206(6) 0.8421(6) 0.8643(3) 0.0302(14) Uani 1 1 d . U . . .
C16 C 0.3042(6) 0.8567(6) 0.8327(3) 0.0319(14) Uani 1 1 d . U . . .
C17 C 0.3073(6) 0.8884(6) 0.7734(3) 0.0286(14) Uani 1 1 d . U . . .
H17 H 0.228978 0.900633 0.752933 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4212(6) 0.9022(6) 0.7439(3) 0.0291(13) Uani 1 1 d . U . . .
C19 C 0.5366(6) 0.8852(6) 0.7749(3) 0.0295(14) Uani 1 1 d . U . . .
C20 C 0.5357(6) 0.8579(6) 0.8339(3) 0.0270(14) Uani 1 1 d . U . . .
H20 H 0.616187 0.849503 0.854649 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4192(6) 0.9296(6) 0.6779(3) 0.0290(13) Uani 1 1 d . U . . .
H21A H 0.359055 0.976421 0.668967 0.035 Uiso 1 1 calc R U . . .
H21B H 0.514501 0.977984 0.669954 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3669(5) 0.8197(6) 0.6374(3) 0.0266(13) Uani 1 1 d . U . . .
C23 C 0.2259(6) 0.7611(6) 0.6179(3) 0.0257(13) Uani 1 1 d . U . . .
C24 C 0.1806(6) 0.6587(6) 0.5821(3) 0.0277(13) Uani 1 1 d . U . . .
H24 H 0.084254 0.622738 0.568224 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2723(6) 0.6056(6) 0.5652(2) 0.0268(13) Uani 1 1 d . U . . .
C26 C 0.4137(6) 0.6633(6) 0.5860(3) 0.0289(13) Uani 1 1 d . U . . .
C27 C 0.4580(6) 0.7676(6) 0.6204(3) 0.0281(13) Uani 1 1 d . U . . .
H27 H 0.554564 0.805507 0.633126 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2207(6) 0.4918(6) 0.5280(2) 0.0279(13) Uani 1 1 d . U . . .
H28A H 0.291862 0.490915 0.501988 0.033 Uiso 1 1 calc R U . . .
H28B H 0.135595 0.486576 0.501676 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1885(6) 0.3859(6) 0.5651(2) 0.0278(13) Uani 1 1 d . U . . .
C30 C 0.0596(5) 0.3362(6) 0.5871(3) 0.0273(13) Uani 1 1 d . U . . .
C31 C 0.0337(5) 0.2403(6) 0.6225(2) 0.0268(14) Uani 1 1 d . U . . .
H31 H -0.054778 0.207936 0.636556 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1322(6) 0.1904(6) 0.6381(3) 0.0254(13) Uani 1 1 d . U . . .
C33 C 0.2601(6) 0.2378(6) 0.6163(3) 0.0293(13) Uani 1 1 d . U . . .
C34 C 0.2858(6) 0.3307(6) 0.5797(3) 0.0297(14) Uani 1 1 d . U . . .
H34 H 0.372124 0.358744 0.563543 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1012(6) 0.0912(6) 0.6806(3) 0.0305(14) Uani 1 1 d . U . . .
H35A H 0.158681 0.042952 0.673801 0.037 Uiso 1 1 calc R U . . .
H35B H 0.002208 0.039311 0.672036 0.037 Uiso 1 1 calc R U . . .
C36 C -0.1951(6) 0.1796(7) 0.7657(3) 0.0419(18) Uani 1 1 d . U . . .
H36A H -0.227873 0.130733 0.799199 0.050 Uiso 1 1 calc R U . . .
H36B H -0.274036 0.170118 0.735287 0.050 Uiso 1 1 calc R U . . .
H36C H -0.152056 0.262759 0.780480 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5161(7) 0.1918(8) 0.8468(3) 0.057(2) Uani 1 1 d . U . . .
H37A H 0.601707 0.215826 0.874890 0.069 Uiso 1 1 calc R U . . .
H37B H 0.536762 0.226722 0.808335 0.069 Uiso 1 1 calc R U . . .
H37C H 0.477705 0.105433 0.840603 0.069 Uiso 1 1 calc R U . . .
C38 C -0.0562(6) 0.4728(7) 0.9196(3) 0.0451(19) Uani 1 1 d . U . . .
H38A H -0.150453 0.413946 0.917693 0.054 Uiso 1 1 calc R U . . .
H38B H -0.045121 0.512061 0.881739 0.054 Uiso 1 1 calc R U . . .
H38C H -0.040729 0.531638 0.952827 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6924(6) 0.6196(7) 0.9175(3) 0.0407(18) Uani 1 1 d . U . . .
H39A H 0.689954 0.563761 0.948702 0.049 Uiso 1 1 calc R U . . .
H39B H 0.787149 0.677398 0.918745 0.049 Uiso 1 1 calc R U . . .
H39C H 0.663975 0.576385 0.878012 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0677(6) 0.8420(8) 0.8311(3) 0.047(2) Uani 1 1 d . U . . .
H40A H 0.037529 0.782604 0.797148 0.057 Uiso 1 1 calc R U . . .
H40B H 0.086458 0.920761 0.816001 0.057 Uiso 1 1 calc R U . . .
H40C H -0.005686 0.825498 0.857477 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7631(6) 0.8768(7) 0.7722(3) 0.0424(19) Uani 1 1 d . U . . .
H41A H 0.838650 0.898507 0.746760 0.051 Uiso 1 1 calc R U . . .
H41B H 0.736292 0.792803 0.779887 0.051 Uiso 1 1 calc R U . . .
H41C H 0.794518 0.924494 0.810365 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0068(6) 0.7534(7) 0.6236(3) 0.0391(17) Uani 1 1 d . U . . .
H42A H -0.029501 0.673625 0.637903 0.047 Uiso 1 1 calc R U . . .
H42B H -0.033564 0.748076 0.580161 0.047 Uiso 1 1 calc R U . . .
H42C H -0.057488 0.794851 0.643861 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6431(6) 0.6630(7) 0.5912(3) 0.047(2) Uani 1 1 d . U . . .
H43A H 0.695655 0.614770 0.579094 0.057 Uiso 1 1 calc R U . . .
H43B H 0.653009 0.672700 0.635088 0.057 Uiso 1 1 calc R U . . .
H43C H 0.679035 0.740781 0.574627 0.057 Uiso 1 1 calc R U . . .
C44 C -0.1642(6) 0.3469(7) 0.5954(3) 0.044(2) Uani 1 1 d . U . . .
H44A H -0.222214 0.391823 0.580950 0.053 Uiso 1 1 calc R U . . .
H44B H -0.147692 0.355486 0.639341 0.053 Uiso 1 1 calc R U . . .
H44C H -0.211943 0.263192 0.582314 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4836(6) 0.2259(7) 0.6069(4) 0.052(2) Uani 1 1 d . U . . .
H45A H 0.537414 0.175683 0.617892 0.063 Uiso 1 1 calc R U . . .
H45B H 0.536811 0.307482 0.622341 0.063 Uiso 1 1 calc R U . . .
H45C H 0.464654 0.223272 0.563035 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2330(9) 0.5792(10) 0.7582(5) 0.107(3) Uani 1 1 d D U . . .
H46A H 0.271372 0.648259 0.734087 0.128 Uiso 1 1 calc R U . . .
H46B H 0.268437 0.604695 0.800906 0.128 Uiso 1 1 calc R U . . .
C47 C 0.2827(7) 0.4855(9) 0.7398(5) 0.097(3) Uani 1 1 d D U . . .
H47A H 0.250515 0.460306 0.696836 0.117 Uiso 1 1 calc R U . . .
H47B H 0.246611 0.416003 0.763868 0.117 Uiso 1 1 calc R U . . .
C48 C 0.4434(7) 0.5375(9) 0.7504(5) 0.089(3) Uani 1 1 d D U . . .
H48A H 0.479931 0.605276 0.725275 0.107 Uiso 1 1 calc R U . . .
H48B H 0.475853 0.564860 0.793100 0.107 Uiso 1 1 calc R U . . .
C49 C 0.4911(9) 0.4401(10) 0.7334(6) 0.124(3) Uani 1 1 d D U . . .
H49A H 0.454456 0.412116 0.691009 0.148 Uiso 1 1 calc R U . . .
H49B H 0.452493 0.373058 0.758689 0.148 Uiso 1 1 calc R U . . .
C50 C 0.1844(7) 1.0000(7) 0.9889(3) 0.0496(19) Uani 1 1 d . U . . .
H50A H 0.238087 1.082806 1.003892 0.059 Uiso 1 1 calc R U . . .
H50B H 0.220459 0.984565 0.951652 0.059 Uiso 1 1 calc R U . . .
C51 C 0.0319(7) 0.9843(7) 0.9746(3) 0.0447(18) Uani 1 1 d . U . . .
H51A H 0.022836 1.033509 0.940958 0.054 Uiso 1 1 calc R U . . .
H51B H -0.021156 0.900682 0.960783 0.054 Uiso 1 1 calc R U . . .
C52 C 0.1620(7) 0.9555(8) 0.5057(3) 0.057(2) Uani 1 1 d . U . . .
H52A H 0.110669 0.869610 0.496973 0.068 Uiso 1 1 calc R U . . .
H52B H 0.189501 0.969858 0.549559 0.068 Uiso 1 1 calc R U . . .
C53 C 0.0675(7) 1.0226(7) 0.4858(3) 0.0457(18) Uani 1 1 d . U . . .
H53A H 0.046186 1.013580 0.441538 0.055 Uiso 1 1 calc R U . . .
H53B H 0.116097 1.107825 0.497533 0.055 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
Br1 C46 1.909(8) . ?
Br2 C49 1.935(8) . ?
Br3 C50 1.938(7) . ?
Br4 C52 1.930(7) . ?
O1 C2 1.382(6) . ?
O1 C36 1.429(7) . ?
O2 C5 1.397(7) . ?
O2 C37 1.424(8) . ?
O3 C9 1.381(7) . ?
O3 C38 1.423(7) . ?
O4 C12 1.395(7) . ?
O4 C39 1.423(7) . ?
O5 C16 1.381(6) . ?
O5 C40 1.420(7) . ?
O6 C19 1.384(6) . ?
O6 C41 1.416(7) . ?
O7 C23 1.395(7) . ?
O7 C42 1.421(7) . ?
O8 C26 1.390(7) . ?
O8 C43 1.421(7) . ?
O9 C30 1.384(7) . ?
O9 C44 1.423(6) . ?
O10 C33 1.384(7) . ?
O10 C45 1.427(7) . ?
C1 C6 1.389(7) . ?
C1 C2 1.403(8) . ?
C1 C35 1.517(8) . ?
C2 C3 1.362(8) . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(8) . ?
C4 C7 1.524(8) . ?
C5 C6 1.360(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.502(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.386(8) . ?
C8 C9 1.424(8) . ?
C9 C10 1.368(9) . ?
C10 C11 1.397(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 C14 1.506(10) . ?
C12 C13 1.391(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.392(8) . ?
C15 C16 1.402(8) . ?
C16 C17 1.393(8) . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(8) . ?
C18 C21 1.524(8) . ?
C19 C20 1.372(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.491(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.386(8) . ?
C22 C23 1.395(8) . ?
C23 C24 1.368(9) . ?
C24 C25 1.398(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(8) . ?
C25 C28 1.489(9) . ?
C26 C27 1.369(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.502(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.402(7) . ?
C29 C34 1.410(8) . ?
C30 C31 1.385(8) . ?
C31 C32 1.380(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(8) . ?
C32 C35 1.516(8) . ?
C33 C34 1.374(8) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.471(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.546(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.489(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C51 1.482(13) 2_577 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.519(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.522(13) 2_576 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C36 116.8(5) . . ?
C5 O2 C37 116.9(5) . . ?
C9 O3 C38 116.3(5) . . ?
C12 O4 C39 117.4(6) . . ?
C16 O5 C40 117.0(4) . . ?
C19 O6 C41 117.3(4) . . ?
C23 O7 C42 116.5(5) . . ?
C26 O8 C43 114.8(5) . . ?
C30 O9 C44 117.0(4) . . ?
C33 O10 C45 117.2(5) . . ?
C6 C1 C2 117.8(6) . . ?
C6 C1 C35 121.1(5) . . ?
C2 C1 C35 121.1(5) . . ?
C3 C2 O1 124.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
O1 C2 C1 115.4(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 C7 120.9(5) . . ?
C5 C4 C7 121.7(5) . . ?
C6 C5 O2 124.2(5) . . ?
C6 C5 C4 120.8(5) . . ?
O2 C5 C4 114.9(6) . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C4 110.6(5) . . ?
C8 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C13 C8 C9 117.5(6) . . ?
C13 C8 C7 120.4(6) . . ?
C9 C8 C7 122.0(5) . . ?
C10 C9 O3 124.9(6) . . ?
C10 C9 C8 121.0(6) . . ?
O3 C9 C8 114.1(6) . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 117.4(7) . . ?
C12 C11 C14 122.6(6) . . ?
C10 C11 C14 120.0(6) . . ?
C11 C12 C13 122.1(6) . . ?
C11 C12 O4 115.1(6) . . ?
C13 C12 O4 122.8(6) . . ?
C8 C13 C12 120.5(6) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C11 C14 C15 111.2(6) . . ?
C11 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 117.6(5) . . ?
C20 C15 C14 120.5(5) . . ?
C16 C15 C14 121.8(5) . . ?
O5 C16 C17 123.7(5) . . ?
O5 C16 C15 116.1(5) . . ?
C17 C16 C15 120.1(5) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 C21 120.6(5) . . ?
C19 C18 C21 120.7(5) . . ?
C20 C19 O6 123.7(5) . . ?
C20 C19 C18 120.2(5) . . ?
O6 C19 C18 116.1(5) . . ?
C19 C20 C15 122.0(5) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C22 C21 C18 111.8(5) . . ?
C22 C21 H21A 109.3 . . ?
C18 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C18 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 117.1(6) . . ?
C27 C22 C21 120.3(5) . . ?
C23 C22 C21 122.5(5) . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 O7 124.0(5) . . ?
C22 C23 O7 114.8(6) . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 116.9(6) . . ?
C24 C25 C28 121.1(5) . . ?
C26 C25 C28 122.0(5) . . ?
C27 C26 O8 124.6(5) . . ?
C27 C26 C25 120.7(5) . . ?
O8 C26 C25 114.8(6) . . ?
C26 C27 C22 122.4(6) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
C25 C28 C29 112.8(5) . . ?
C25 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C34 116.4(5) . . ?
C30 C29 C28 121.8(5) . . ?
C34 C29 C28 121.9(5) . . ?
O9 C30 C31 124.1(5) . . ?
O9 C30 C29 115.2(5) . . ?
C31 C30 C29 120.7(5) . . ?
C32 C31 C30 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 C35 119.5(5) . . ?
C33 C32 C35 122.3(5) . . ?
C34 C33 O10 123.2(5) . . ?
C34 C33 C32 120.5(5) . . ?
O10 C33 C32 116.3(5) . . ?
C33 C34 C29 122.2(5) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
C32 C35 C1 111.4(6) . . ?
C32 C35 H35A 109.4 . . ?
C1 C35 H35A 109.4 . . ?
C32 C35 H35B 109.4 . . ?
C1 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Br1 112.8(7) . . ?
C47 C46 H46A 109.0 . . ?
Br1 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
Br1 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 107.1(8) . . ?
C46 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 C47 106.1(8) . . ?
C49 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 Br2 112.5(7) . . ?
C48 C49 H49A 109.1 . . ?
Br2 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
Br2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 Br3 112.1(5) . . ?
C51 C50 H50A 109.2 . . ?
Br3 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
Br3 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C51 C51 C50 114.9(7) 2_577 . ?
C51 C51 H51A 108.5 2_577 . ?
C50 C51 H51A 108.5 . . ?
C51 C51 H51B 108.5 2_577 . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 Br4 111.3(5) . . ?
C53 C52 H52A 109.4 . . ?
Br4 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
Br4 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C53 111.2(7) . 2_576 ?
C52 C53 H53A 109.4 . . ?
C53 C53 H53A 109.4 2_576 . ?
C52 C53 H53B 109.4 . . ?
C53 C53 H53B 109.4 2_576 . ?
H53A C53 H53B 108.0 . . ?

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
C36 O1 C2 C3 4.6(9) . . . . ?
C36 O1 C2 C1 -174.5(5) . . . . ?
C6 C1 C2 C3 0.5(9) . . . . ?
C35 C1 C2 C3 -177.8(6) . . . . ?
C6 C1 C2 O1 179.6(5) . . . . ?
C35 C1 C2 O1 1.3(8) . . . . ?
O1 C2 C3 C4 -179.2(5) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C2 C3 C4 C7 178.1(6) . . . . ?
C37 O2 C5 C6 -11.2(9) . . . . ?
C37 O2 C5 C4 173.5(6) . . . . ?
C3 C4 C5 C6 2.9(9) . . . . ?
C7 C4 C5 C6 -176.6(6) . . . . ?
C3 C4 C5 O2 178.4(5) . . . . ?
C7 C4 C5 O2 -1.1(9) . . . . ?
O2 C5 C6 C1 -177.8(6) . . . . ?
C4 C5 C6 C1 -2.8(10) . . . . ?
C2 C1 C6 C5 1.0(9) . . . . ?
C35 C1 C6 C5 179.3(6) . . . . ?
C3 C4 C7 C8 -86.0(7) . . . . ?
C5 C4 C7 C8 93.6(7) . . . . ?
C4 C7 C8 C13 -87.6(6) . . . . ?
C4 C7 C8 C9 92.4(6) . . . . ?
C38 O3 C9 C10 10.4(8) . . . . ?
C38 O3 C9 C8 -169.9(5) . . . . ?
C13 C8 C9 C10 -1.2(8) . . . . ?
C7 C8 C9 C10 178.9(6) . . . . ?
C13 C8 C9 O3 179.1(5) . . . . ?
C7 C8 C9 O3 -0.9(8) . . . . ?
O3 C9 C10 C11 -179.9(5) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C9 C10 C11 C14 177.4(5) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C14 C11 C12 C13 -177.4(6) . . . . ?
C10 C11 C12 O4 179.2(5) . . . . ?
C14 C11 C12 O4 2.2(8) . . . . ?
C39 O4 C12 C11 -171.0(5) . . . . ?
C39 O4 C12 C13 8.5(8) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
C7 C8 C13 C12 -178.9(5) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
O4 C12 C13 C8 -179.9(5) . . . . ?
C12 C11 C14 C15 87.1(7) . . . . ?
C10 C11 C14 C15 -89.8(7) . . . . ?
C11 C14 C15 C20 -87.0(7) . . . . ?
C11 C14 C15 C16 90.2(8) . . . . ?
C40 O5 C16 C17 5.1(10) . . . . ?
C40 O5 C16 C15 -174.8(6) . . . . ?
C20 C15 C16 O5 178.5(6) . . . . ?
C14 C15 C16 O5 1.3(10) . . . . ?
C20 C15 C16 C17 -1.4(10) . . . . ?
C14 C15 C16 C17 -178.6(6) . . . . ?
O5 C16 C17 C18 -177.7(6) . . . . ?
C15 C16 C17 C18 2.2(10) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C16 C17 C18 C21 176.3(6) . . . . ?
C41 O6 C19 C20 2.3(10) . . . . ?
C41 O6 C19 C18 -177.7(6) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C21 C18 C19 C20 -178.5(6) . . . . ?
C17 C18 C19 O6 178.6(6) . . . . ?
C21 C18 C19 O6 1.6(9) . . . . ?
O6 C19 C20 C15 -177.8(6) . . . . ?
C18 C19 C20 C15 2.2(10) . . . . ?
C16 C15 C20 C19 -0.8(10) . . . . ?
C14 C15 C20 C19 176.4(6) . . . . ?
C17 C18 C21 C22 -89.9(7) . . . . ?
C19 C18 C21 C22 87.1(7) . . . . ?
C18 C21 C22 C27 -88.3(6) . . . . ?
C18 C21 C22 C23 87.8(6) . . . . ?
C27 C22 C23 C24 -2.1(8) . . . . ?
C21 C22 C23 C24 -178.3(5) . . . . ?
C27 C22 C23 O7 179.4(5) . . . . ?
C21 C22 C23 O7 3.2(8) . . . . ?
C42 O7 C23 C24 8.4(8) . . . . ?
C42 O7 C23 C22 -173.1(5) . . . . ?
C22 C23 C24 C25 2.6(8) . . . . ?
O7 C23 C24 C25 -179.0(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C23 C24 C25 C28 177.7(5) . . . . ?
C43 O8 C26 C27 1.2(8) . . . . ?
C43 O8 C26 C25 -178.5(5) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C28 C25 C26 C27 -179.6(5) . . . . ?
C24 C25 C26 O8 178.9(5) . . . . ?
C28 C25 C26 O8 0.1(7) . . . . ?
O8 C26 C27 C22 -178.4(5) . . . . ?
C25 C26 C27 C22 1.3(8) . . . . ?
C23 C22 C27 C26 0.1(8) . . . . ?
C21 C22 C27 C26 176.5(5) . . . . ?
C24 C25 C28 C29 -91.2(6) . . . . ?
C26 C25 C28 C29 87.5(6) . . . . ?
C25 C28 C29 C30 84.9(7) . . . . ?
C25 C28 C29 C34 -95.3(7) . . . . ?
C44 O9 C30 C31 2.2(9) . . . . ?
C44 O9 C30 C29 -176.8(6) . . . . ?
C34 C29 C30 O9 -179.0(5) . . . . ?
C28 C29 C30 O9 0.8(9) . . . . ?
C34 C29 C30 C31 1.9(9) . . . . ?
C28 C29 C30 C31 -178.3(6) . . . . ?
O9 C30 C31 C32 -178.5(6) . . . . ?
C29 C30 C31 C32 0.5(10) . . . . ?
C30 C31 C32 C33 -1.0(10) . . . . ?
C30 C31 C32 C35 175.7(6) . . . . ?
C45 O10 C33 C34 -2.3(10) . . . . ?
C45 O10 C33 C32 175.7(6) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C35 C32 C33 C34 -177.6(6) . . . . ?
C31 C32 C33 O10 -179.0(5) . . . . ?
C35 C32 C33 O10 4.4(9) . . . . ?
O10 C33 C34 C29 -178.6(6) . . . . ?
C32 C33 C34 C29 3.5(10) . . . . ?
C30 C29 C34 C33 -3.9(9) . . . . ?
C28 C29 C34 C33 176.3(6) . . . . ?
C31 C32 C35 C1 -83.4(7) . . . . ?
C33 C32 C35 C1 93.1(7) . . . . ?
C6 C1 C35 C32 -92.1(7) . . . . ?
C2 C1 C35 C32 86.1(7) . . . . ?
Br1 C46 C47 C48 -179.7(7) . . . . ?
C46 C47 C48 C49 178.2(10) . . . . ?
C47 C48 C49 Br2 179.2(7) . . . . ?
Br3 C50 C51 C51 64.4(10) . . . 2_577 ?
Br4 C52 C53 C53 175.4(7) . . . 2_576 ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_DPM5_BuCl2
_database_code_depnum_ccdc_archive 'CCDC 2343044'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H66 Cl4 O10'
_chemical_formula_weight         1004.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2873(3)
_cell_length_b                   12.1713(4)
_cell_length_c                   22.7710(8)
_cell_angle_alpha                90.681(2)
_cell_angle_beta                 98.012(2)
_cell_angle_gamma                109.405(2)
_cell_volume                     2657.76(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7075
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      66.30

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.469
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            24970
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.858
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_full        66.617
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             9182
_reflns_number_gt                6770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+1.9540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9182
_refine_ls_number_parameters     642
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl2 Cl 0.6862(2) 0.4988(2) 0.74305(9) 0.1649(7) Uani 1 1 d . . . . .
O2 O 0.6616(2) 0.8931(2) 0.74134(11) 0.0664(6) Uani 1 1 d . . . . .
C2 C 0.3288(3) 0.8545(2) 0.83223(14) 0.0524(7) Uani 1 1 d . . . . .
Cl1 Cl 0.04551(17) 0.52217(16) 0.74924(8) 0.1381(6) Uani 1 1 d . . . . .
O1 O 0.2191(2) 0.8378(2) 0.86381(11) 0.0712(6) Uani 1 1 d . . . . .
C1 C 0.4482(3) 0.8386(2) 0.86287(13) 0.0507(7) Uani 1 1 d . . . . .
O3 O 0.1409(2) 0.81429(19) 0.64015(11) 0.0675(6) Uani 1 1 d . . . . .
C3 C 0.3237(3) 0.8839(2) 0.77351(13) 0.0501(7) Uani 1 1 d . . . . .
H3 H 0.243557 0.894587 0.754022 0.060 Uiso 1 1 calc R U . . .
Cl3 Cl -0.3027(3) 0.9946(2) 0.53894(16) 0.2388(15) Uani 1 1 d . . . . .
O4 O 0.4957(2) 0.6035(2) 0.56693(12) 0.0777(7) Uani 1 1 d . . . . .
C4 C 0.4353(3) 0.8976(2) 0.74323(13) 0.0455(6) Uani 1 1 d . . . . .
Cl4A Cl -0.1196(3) 0.1853(2) 0.98243(13) 0.1110(10) Uani 0.615(5) 1 d D U P A 1
C52A C -0.1719(19) 0.0361(11) 0.9928(6) 0.135(3) Uani 0.615(5) 1 d D U P A 1
H52A H -0.243432 0.014246 1.018242 0.162 Uiso 0.615(5) 1 calc R U P A 1
H52B H -0.207605 -0.009097 0.955080 0.162 Uiso 0.615(5) 1 calc R U P A 1
C53A C -0.0275(12) 0.0152(9) 1.0248(5) 0.119(2) Uani 0.615(5) 1 d D U P A 1
H53A H 0.036861 0.085700 1.046548 0.143 Uiso 0.615(5) 1 calc R U P A 1
H53B H -0.048370 -0.047508 1.051664 0.143 Uiso 0.615(5) 1 calc R U P A 1
Cl4B Cl -0.2080(7) 0.1066(7) 0.9565(3) 0.162(2) Uani 0.385(5) 1 d D U P A 2
C52B C -0.167(3) 0.0253(18) 1.0168(9) 0.120(3) Uani 0.385(5) 1 d D U P A 2
H52C H -0.114143 0.073928 1.052010 0.144 Uiso 0.385(5) 1 calc R U P A 2
H52D H -0.247433 -0.036072 1.026664 0.144 Uiso 0.385(5) 1 calc R U P A 2
C53B C -0.0684(17) -0.0240(13) 0.9777(9) 0.113(3) Uani 0.385(5) 1 d D U P A 2
H53C H -0.101592 -0.108533 0.972394 0.136 Uiso 0.385(5) 1 calc R U P A 2
H53D H -0.060297 0.009832 0.939498 0.136 Uiso 0.385(5) 1 calc R U P A 2
C5 C 0.5540(3) 0.8808(2) 0.77370(14) 0.0489(6) Uani 1 1 d . . . . .
O5 O -0.0399(2) 0.3911(2) 0.57400(11) 0.0682(6) Uani 1 1 d . . . . .
C6 C 0.5601(3) 0.8540(2) 0.83243(14) 0.0538(7) Uani 1 1 d . . . . .
H6 H 0.641499 0.845907 0.852207 0.065 Uiso 1 1 calc R U . . .
O6 O 0.3588(2) 0.1844(2) 0.63623(12) 0.0739(7) Uani 1 1 d . . . . .
C7 C 0.4257(3) 0.9250(2) 0.67851(13) 0.0520(7) Uani 1 1 d . . . . .
H7A H 0.517494 0.970697 0.670191 0.062 Uiso 1 1 calc R U . . .
H7B H 0.365207 0.971206 0.670453 0.062 Uiso 1 1 calc R U . . .
O7 O -0.0810(2) 0.1463(2) 0.74457(10) 0.0625(6) Uani 1 1 d . . . . .
C8 C 0.3691(3) 0.8144(2) 0.63825(12) 0.0445(6) Uani 1 1 d . . . . .
O8 O 0.4476(3) 0.2329(2) 0.86924(11) 0.0767(7) Uani 1 1 d . . . . .
C9 C 0.2262(3) 0.7592(2) 0.62073(13) 0.0480(6) Uani 1 1 d . . . . .
O9 O 0.0798(2) 0.4219(2) 0.93145(12) 0.0761(7) Uani 1 1 d . . . . .
C10 C 0.1770(3) 0.6558(2) 0.58568(12) 0.0497(7) Uani 1 1 d . . . . .
H10 H 0.081549 0.620892 0.573646 0.060 Uiso 1 1 calc R U . . .
O10 O 0.6325(2) 0.6732(2) 0.92244(11) 0.0672(6) Uani 1 1 d . . . . .
C11 C 0.2674(3) 0.6033(2) 0.56816(11) 0.0462(6) Uani 1 1 d . . . . .
C12 C 0.4095(3) 0.6588(3) 0.58534(13) 0.0502(7) Uani 1 1 d . . . . .
C13 C 0.4583(3) 0.7628(2) 0.61911(13) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.553997 0.799552 0.629373 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2118(3) 0.4884(2) 0.53127(12) 0.0519(7) Uani 1 1 d . . . . .
H14A H 0.278855 0.485667 0.505739 0.062 Uiso 1 1 calc R U . . .
H14B H 0.126012 0.484255 0.506010 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2616(3) 0.2379(2) 0.61968(13) 0.0509(7) Uani 1 1 d . . . . .
C18 C 0.1358(3) 0.1932(2) 0.64190(12) 0.0456(6) Uani 1 1 d . . . . .
C17 C 0.0350(3) 0.2434(2) 0.62598(12) 0.0498(6) Uani 1 1 d . . . . .
H17 H -0.050497 0.213179 0.639428 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0577(3) 0.3380(3) 0.59033(12) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.1838(3) 0.3835(2) 0.56898(11) 0.0465(6) Uani 1 1 d . . . . .
C20 C 0.2840(3) 0.3316(2) 0.58378(13) 0.0510(7) Uani 1 1 d . . . . .
H20 H 0.368388 0.360332 0.569313 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1104(3) 0.0947(2) 0.68373(13) 0.0502(7) Uani 1 1 d . . . . .
H21A H 0.013083 0.045556 0.675782 0.060 Uiso 1 1 calc R U . . .
H21B H 0.166429 0.047143 0.676477 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1464(3) 0.1406(2) 0.74823(12) 0.0455(6) Uani 1 1 d . . . . .
C23 C 0.0492(3) 0.1679(2) 0.77716(13) 0.0479(6) Uani 1 1 d . . . . .
C26 C 0.3160(3) 0.2077(2) 0.83721(13) 0.0523(7) Uani 1 1 d . . . . .
C25 C 0.2185(3) 0.2353(2) 0.86603(12) 0.0501(7) Uani 1 1 d . . . . .
C24 C 0.0860(3) 0.2142(2) 0.83553(13) 0.0517(7) Uani 1 1 d . . . . .
H24 H 0.019933 0.231262 0.854487 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2171(3) 0.4873(3) 0.92956(13) 0.0551(7) Uani 1 1 d . . . . .
C29 C 0.3088(3) 0.4246(3) 0.92814(12) 0.0512(7) Uani 1 1 d . . . . .
C28 C 0.2587(4) 0.2930(3) 0.92854(13) 0.0589(8) Uani 1 1 d . . . . .
H28A H 0.178590 0.267264 0.949304 0.071 Uiso 1 1 calc R U . . .
H28B H 0.331826 0.268693 0.949952 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2788(3) 0.1605(2) 0.77893(13) 0.0503(7) Uani 1 1 d . . . . .
H27 H 0.344254 0.141979 0.760201 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4535(4) 0.8009(3) 0.92596(14) 0.0586(8) Uani 1 1 d . . . . .
H35A H 0.548373 0.833288 0.946554 0.070 Uiso 1 1 calc R U . . .
H35B H 0.395171 0.831515 0.946548 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4474(3) 0.4865(3) 0.92598(12) 0.0529(7) Uani 1 1 d . . . . .
H34 H 0.509755 0.446161 0.925066 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4961(3) 0.6075(3) 0.92512(12) 0.0515(7) Uani 1 1 d . . . . .
C32 C 0.4043(3) 0.6697(3) 0.92772(12) 0.0519(7) Uani 1 1 d . . . . .
C31 C 0.2658(3) 0.6078(3) 0.92987(13) 0.0557(7) Uani 1 1 d . . . . .
H31 H 0.203791 0.648141 0.931584 0.067 Uiso 1 1 calc R U . . .
C40 C -0.1688(4) 0.3476(4) 0.5955(2) 0.0914(14) Uani 1 1 d . . . . .
H40A H -0.212040 0.266107 0.583656 0.137 Uiso 1 1 calc R U . . .
H40B H -0.228680 0.389319 0.579271 0.137 Uiso 1 1 calc R U . . .
H40C H -0.153265 0.357950 0.638032 0.137 Uiso 1 1 calc R U . . .
C39 C 0.6400(4) 0.6534(4) 0.5870(2) 0.0965(14) Uani 1 1 d . . . . .
H39A H 0.674705 0.729105 0.571698 0.145 Uiso 1 1 calc R U . . .
H39B H 0.687182 0.604228 0.573291 0.145 Uiso 1 1 calc R U . . .
H39C H 0.656399 0.660821 0.629628 0.145 Uiso 1 1 calc R U . . .
C38 C -0.0044(4) 0.7540(4) 0.6300(2) 0.0860(12) Uani 1 1 d . . . . .
H38A H -0.037284 0.744515 0.588090 0.129 Uiso 1 1 calc R U . . .
H38B H -0.050900 0.797797 0.649009 0.129 Uiso 1 1 calc R U . . .
H38C H -0.023673 0.678673 0.646145 0.129 Uiso 1 1 calc R U . . .
C37 C 0.7813(4) 0.8706(4) 0.7693(2) 0.0837(12) Uani 1 1 d . . . . .
H37A H 0.823321 0.923657 0.803616 0.126 Uiso 1 1 calc R U . . .
H37B H 0.846952 0.881011 0.742016 0.126 Uiso 1 1 calc R U . . .
H37C H 0.754699 0.791833 0.781371 0.126 Uiso 1 1 calc R U . . .
C36 C 0.0917(4) 0.8417(5) 0.8328(2) 0.0939(13) Uani 1 1 d . . . . .
H36A H 0.103913 0.919563 0.821067 0.141 Uiso 1 1 calc R U . . .
H36B H 0.021429 0.819532 0.858251 0.141 Uiso 1 1 calc R U . . .
H36C H 0.063479 0.788793 0.798194 0.141 Uiso 1 1 calc R U . . .
C45 C 0.7282(4) 0.6139(4) 0.91690(17) 0.0752(10) Uani 1 1 d . . . . .
H45A H 0.734088 0.568794 0.950847 0.113 Uiso 1 1 calc R U . . .
H45B H 0.818427 0.669734 0.914628 0.113 Uiso 1 1 calc R U . . .
H45C H 0.696768 0.562958 0.881480 0.113 Uiso 1 1 calc R U . . .
C44 C -0.0215(4) 0.4758(4) 0.9175(2) 0.0952(13) Uani 1 1 d . . . . .
H44A H -0.004950 0.539105 0.946301 0.143 Uiso 1 1 calc R U . . .
H44B H -0.112551 0.419806 0.918105 0.143 Uiso 1 1 calc R U . . .
H44C H -0.015999 0.505248 0.878696 0.143 Uiso 1 1 calc R U . . .
C43 C 0.5421(5) 0.1923(5) 0.8467(3) 0.1135(18) Uani 1 1 d . . . . .
H43A H 0.500433 0.109962 0.836611 0.170 Uiso 1 1 calc R U . . .
H43B H 0.623553 0.206517 0.875957 0.170 Uiso 1 1 calc R U . . .
H43C H 0.568128 0.232079 0.811722 0.170 Uiso 1 1 calc R U . . .
C42 C -0.1797(4) 0.1808(4) 0.77056(19) 0.0800(11) Uani 1 1 d . . . . .
H42A H -0.198185 0.140162 0.806004 0.120 Uiso 1 1 calc R U . . .
H42B H -0.264580 0.162203 0.742949 0.120 Uiso 1 1 calc R U . . .
H42C H -0.143228 0.263346 0.780378 0.120 Uiso 1 1 calc R U . . .
C41 C 0.4846(4) 0.2226(4) 0.6118(3) 0.1025(16) Uani 1 1 d . . . . .
H41A H 0.463636 0.216553 0.569244 0.154 Uiso 1 1 calc R U . . .
H41B H 0.539802 0.174780 0.624441 0.154 Uiso 1 1 calc R U . . .
H41C H 0.535689 0.302388 0.625251 0.154 Uiso 1 1 calc R U . . .
C50 C -0.1686(8) 1.0403(5) 0.4958(3) 0.153(3) Uani 1 1 d . . . . .
H50A H -0.206799 1.022045 0.454051 0.183 Uiso 1 1 calc R U . . .
H50B H -0.122712 1.124093 0.501956 0.183 Uiso 1 1 calc R U . . .
C49 C 0.5172(10) 0.4532(8) 0.7403(6) 0.232(5) Uani 1 1 d D . . . .
H49A H 0.476275 0.414428 0.701314 0.279 Uiso 1 1 calc R U . . .
H49B H 0.493911 0.394342 0.769035 0.279 Uiso 1 1 calc R U . . .
C48 C 0.4496(7) 0.5350(6) 0.7505(3) 0.134(2) Uani 1 1 d D . . . .
H48A H 0.475311 0.596042 0.723020 0.160 Uiso 1 1 calc R U . . .
H48B H 0.485865 0.570971 0.790341 0.160 Uiso 1 1 calc R U . . .
C47 C 0.2951(10) 0.4887(7) 0.7445(4) 0.170(3) Uani 1 1 d D . . . .
H47A H 0.258371 0.455115 0.704293 0.204 Uiso 1 1 calc R U . . .
H47B H 0.268967 0.426149 0.771142 0.204 Uiso 1 1 calc R U . . .
C46 C 0.2316(9) 0.5693(8) 0.7564(5) 0.201(4) Uani 1 1 d D . . . .
H46A H 0.260576 0.632392 0.730249 0.241 Uiso 1 1 calc R U . . .
H46B H 0.268837 0.601961 0.796704 0.241 Uiso 1 1 calc R U . . .
C51 C -0.0634(8) 0.9782(5) 0.5136(2) 0.140(3) Uani 1 1 d . . . . .
H51A H -0.037686 0.986764 0.556471 0.168 Uiso 1 1 calc R U . . .
H51B H -0.107790 0.895517 0.502491 0.168 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
Cl2 C49 1.632(9) . ?
O2 C5 1.382(4) . ?
O2 C37 1.417(4) . ?
C2 O1 1.381(4) . ?
C2 C3 1.387(4) . ?
C2 C1 1.398(4) . ?
Cl1 C46 1.789(9) . ?
O1 C36 1.415(5) . ?
C1 C6 1.387(4) . ?
C1 C35 1.513(4) . ?
O3 C9 1.381(3) . ?
O3 C38 1.413(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
Cl3 C50 1.749(7) . ?
O4 C12 1.381(3) . ?
O4 C39 1.409(5) . ?
C4 C5 1.396(4) . ?
C4 C7 1.512(4) . ?
Cl4A C52A 1.744(12) . ?
C52A C53A 1.66(2) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C53A C53A 1.43(2) 2_557 ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
Cl4B C52B 1.787(15) . ?
C52B C53B 1.68(3) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C53B C53B 1.55(3) 2_557 ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C5 C6 1.378(4) . ?
O5 C16 1.377(3) . ?
O5 C40 1.413(4) . ?
C6 H6 0.9300 . ?
O6 C19 1.378(3) . ?
O6 C41 1.416(4) . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C23 1.378(3) . ?
O7 C42 1.415(4) . ?
C8 C13 1.383(4) . ?
C8 C9 1.395(4) . ?
O8 C26 1.379(4) . ?
O8 C43 1.381(5) . ?
C9 C10 1.385(4) . ?
O9 C30 1.379(4) . ?
O9 C44 1.408(5) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
O10 C33 1.376(4) . ?
O10 C45 1.418(4) . ?
C11 C12 1.387(4) . ?
C11 C14 1.515(4) . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C19 C20 1.387(4) . ?
C19 C18 1.396(4) . ?
C18 C17 1.379(4) . ?
C18 C21 1.517(4) . ?
C17 C16 1.391(4) . ?
C17 H17 0.9300 . ?
C16 C15 1.390(4) . ?
C15 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.383(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.388(4) . ?
C26 C27 1.390(4) . ?
C26 C25 1.397(4) . ?
C25 C24 1.381(4) . ?
C25 C28 1.520(4) . ?
C24 H24 0.9300 . ?
C30 C31 1.383(4) . ?
C30 C29 1.400(4) . ?
C29 C34 1.382(4) . ?
C29 C28 1.511(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27 0.9300 . ?
C35 C32 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 C33 1.391(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.399(4) . ?
C32 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 C51 1.529(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49 C48 1.424(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 C47 1.484(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 C46 1.389(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 C51 1.463(13) 2_576 ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

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
C5 O2 C37 117.9(3) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 115.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 O1 C36 117.7(3) . . ?
C6 C1 C2 117.5(3) . . ?
C6 C1 C35 121.0(3) . . ?
C2 C1 C35 121.5(3) . . ?
C9 O3 C38 117.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C12 O4 C39 117.7(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C7 121.4(3) . . ?
C53A C52A Cl4A 104.1(10) . . ?
C53A C52A H52A 110.9 . . ?
Cl4A C52A H52A 110.9 . . ?
C53A C52A H52B 110.9 . . ?
Cl4A C52A H52B 110.9 . . ?
H52A C52A H52B 108.9 . . ?
C53A C53A C52A 102.6(13) 2_557 . ?
C53A C53A H53A 111.2 2_557 . ?
C52A C53A H53A 111.2 . . ?
C53A C53A H53B 111.2 2_557 . ?
C52A C53A H53B 111.2 . . ?
H53A C53A H53B 109.2 . . ?
C53B C52B Cl4B 91.5(11) . . ?
C53B C52B H52C 113.4 . . ?
Cl4B C52B H52C 113.4 . . ?
C53B C52B H52D 113.4 . . ?
Cl4B C52B H52D 113.4 . . ?
H52C C52B H52D 110.7 . . ?
C53B C53B C52B 96.6(18) 2_557 . ?
C53B C53B H53C 112.4 2_557 . ?
C52B C53B H53C 112.4 . . ?
C53B C53B H53D 112.4 2_557 . ?
C52B C53B H53D 112.4 . . ?
H53C C53B H53D 110.0 . . ?
C6 C5 O2 123.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
O2 C5 C4 115.8(3) . . ?
C16 O5 C40 117.9(2) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C19 O6 C41 117.8(3) . . ?
C4 C7 C8 111.2(2) . . ?
C4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C23 O7 C42 118.1(3) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 120.6(3) . . ?
C9 C8 C7 121.6(2) . . ?
C26 O8 C43 118.8(3) . . ?
O3 C9 C10 123.7(3) . . ?
O3 C9 C8 116.0(2) . . ?
C10 C9 C8 120.4(3) . . ?
C30 O9 C44 117.9(3) . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C33 O10 C45 118.1(3) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 121.1(3) . . ?
C13 C12 O4 123.3(3) . . ?
C13 C12 C11 120.4(3) . . ?
O4 C12 C11 116.3(3) . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C11 C14 C15 112.7(2) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O6 C19 C20 123.7(3) . . ?
O6 C19 C18 116.1(3) . . ?
C20 C19 C18 120.3(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C21 120.2(3) . . ?
C19 C18 C21 121.7(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O5 C16 C15 116.5(2) . . ?
O5 C16 C17 123.4(3) . . ?
C15 C16 C17 120.1(3) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 120.9(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C20 C19 121.6(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C18 111.6(2) . . ?
C22 C21 H21A 109.3 . . ?
C18 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C18 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 C21 120.4(2) . . ?
C23 C22 C21 121.0(3) . . ?
O7 C23 C24 123.7(3) . . ?
O7 C23 C22 116.2(3) . . ?
C24 C23 C22 120.1(3) . . ?
O8 C26 C27 123.8(3) . . ?
O8 C26 C25 116.2(3) . . ?
C27 C26 C25 120.0(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C28 120.3(3) . . ?
C26 C25 C28 121.0(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
O9 C30 C31 123.6(3) . . ?
O9 C30 C29 116.0(3) . . ?
C31 C30 C29 120.3(3) . . ?
C34 C29 C30 118.0(3) . . ?
C34 C29 C28 120.5(3) . . ?
C30 C29 C28 121.4(3) . . ?
C29 C28 C25 111.9(2) . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C22 C27 C26 121.3(3) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C32 C35 C1 111.7(2) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C29 C34 C33 121.7(3) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
O10 C33 C34 124.1(3) . . ?
O10 C33 C32 116.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C35 120.4(3) . . ?
C33 C32 C35 121.2(3) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 C50 Cl3 109.2(4) . . ?
C51 C50 H50A 109.8 . . ?
Cl3 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
Cl3 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C48 C49 Cl2 119.4(7) . . ?
C48 C49 H49A 107.5 . . ?
Cl2 C49 H49A 107.5 . . ?
C48 C49 H49B 107.5 . . ?
Cl2 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C49 C48 C47 116.7(7) . . ?
C49 C48 H48A 108.1 . . ?
C47 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C47 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C46 C47 C48 115.8(7) . . ?
C46 C47 H47A 108.3 . . ?
C48 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C48 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C46 Cl1 119.0(7) . . ?
C47 C46 H46A 107.6 . . ?
Cl1 C46 H46A 107.6 . . ?
C47 C46 H46B 107.6 . . ?
Cl1 C46 H46B 107.6 . . ?
H46A C46 H46B 107.0 . . ?
C51 C51 C50 113.9(7) 2_576 . ?
C51 C51 H51A 108.8 2_576 . ?
C50 C51 H51A 108.8 . . ?
C51 C51 H51B 108.8 2_576 . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?

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
C3 C2 O1 C36 5.2(5) . . . . ?
C1 C2 O1 C36 -173.9(3) . . . . ?
O1 C2 C1 C6 179.6(2) . . . . ?
C3 C2 C1 C6 0.4(4) . . . . ?
O1 C2 C1 C35 2.2(4) . . . . ?
C3 C2 C1 C35 -177.0(3) . . . . ?
O1 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C7 177.6(2) . . . . ?
Cl4A C52A C53A C53A -92.8(11) . . . 2_557 ?
Cl4B C52B C53B C53B 122.0(16) . . . 2_557 ?
C37 O2 C5 C6 3.5(4) . . . . ?
C37 O2 C5 C4 -176.6(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C7 C4 C5 C6 -178.9(2) . . . . ?
C3 C4 C5 O2 178.7(2) . . . . ?
C7 C4 C5 O2 1.2(4) . . . . ?
O2 C5 C6 C1 -177.8(3) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C35 C1 C6 C5 175.7(3) . . . . ?
C3 C4 C7 C8 -89.3(3) . . . . ?
C5 C4 C7 C8 88.2(3) . . . . ?
C4 C7 C8 C13 -90.3(3) . . . . ?
C4 C7 C8 C9 87.7(3) . . . . ?
C38 O3 C9 C10 8.4(5) . . . . ?
C38 O3 C9 C8 -171.9(3) . . . . ?
C13 C8 C9 O3 -179.2(2) . . . . ?
C7 C8 C9 O3 2.8(4) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
O3 C9 C10 C11 -179.0(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C9 C10 C11 C14 178.3(2) . . . . ?
C39 O4 C12 C13 3.9(5) . . . . ?
C39 O4 C12 C11 -175.8(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C14 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C12 O4 -180.0(3) . . . . ?
C14 C11 C12 O4 0.0(4) . . . . ?
O4 C12 C13 C8 -178.2(3) . . . . ?
C11 C12 C13 C8 1.5(4) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C7 C8 C13 C12 176.2(3) . . . . ?
C10 C11 C14 C15 -89.9(3) . . . . ?
C12 C11 C14 C15 90.1(3) . . . . ?
C41 O6 C19 C20 -4.4(5) . . . . ?
C41 O6 C19 C18 176.4(3) . . . . ?
O6 C19 C18 C17 -179.4(3) . . . . ?
C20 C19 C18 C17 1.4(4) . . . . ?
O6 C19 C18 C21 2.3(4) . . . . ?
C20 C19 C18 C21 -176.9(3) . . . . ?
C19 C18 C17 C16 -1.9(4) . . . . ?
C21 C18 C17 C16 176.4(3) . . . . ?
C40 O5 C16 C15 -179.4(3) . . . . ?
C40 O5 C16 C17 0.9(5) . . . . ?
C18 C17 C16 O5 -179.4(3) . . . . ?
C18 C17 C16 C15 1.0(4) . . . . ?
O5 C16 C15 C20 -179.2(3) . . . . ?
C17 C16 C15 C20 0.5(4) . . . . ?
O5 C16 C15 C14 1.8(4) . . . . ?
C17 C16 C15 C14 -178.5(3) . . . . ?
C11 C14 C15 C20 -93.5(3) . . . . ?
C11 C14 C15 C16 85.5(3) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C14 C15 C20 C19 178.1(3) . . . . ?
O6 C19 C20 C15 -179.1(3) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
C17 C18 C21 C22 -84.8(3) . . . . ?
C19 C18 C21 C22 93.5(3) . . . . ?
C18 C21 C22 C27 -91.5(3) . . . . ?
C18 C21 C22 C23 86.0(3) . . . . ?
C42 O7 C23 C24 4.7(4) . . . . ?
C42 O7 C23 C22 -175.3(3) . . . . ?
C27 C22 C23 O7 -179.9(2) . . . . ?
C21 C22 C23 O7 2.5(4) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 C24 -177.5(2) . . . . ?
C43 O8 C26 C27 -11.2(5) . . . . ?
C43 O8 C26 C25 170.6(4) . . . . ?
O8 C26 C25 C24 178.6(3) . . . . ?
C27 C26 C25 C24 0.3(4) . . . . ?
O8 C26 C25 C28 1.6(4) . . . . ?
C27 C26 C25 C28 -176.6(3) . . . . ?
C26 C25 C24 C23 -0.9(4) . . . . ?
C28 C25 C24 C23 176.1(3) . . . . ?
O7 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C44 O9 C30 C31 17.1(5) . . . . ?
C44 O9 C30 C29 -163.9(3) . . . . ?
O9 C30 C29 C34 179.7(3) . . . . ?
C31 C30 C29 C34 -1.2(4) . . . . ?
O9 C30 C29 C28 0.1(4) . . . . ?
C31 C30 C29 C28 179.2(3) . . . . ?
C34 C29 C28 C25 -87.3(3) . . . . ?
C30 C29 C28 C25 92.3(3) . . . . ?
C24 C25 C28 C29 -86.1(3) . . . . ?
C26 C25 C28 C29 90.8(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C21 C22 C27 C26 177.0(3) . . . . ?
O8 C26 C27 C22 -177.8(3) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C6 C1 C35 C32 -87.8(3) . . . . ?
C2 C1 C35 C32 89.5(3) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C28 C29 C34 C33 179.5(3) . . . . ?
C45 O10 C33 C34 3.6(4) . . . . ?
C45 O10 C33 C32 -177.1(3) . . . . ?
C29 C34 C33 O10 -179.4(3) . . . . ?
C29 C34 C33 C32 1.3(4) . . . . ?
O10 C33 C32 C31 179.4(2) . . . . ?
C34 C33 C32 C31 -1.3(4) . . . . ?
O10 C33 C32 C35 1.6(4) . . . . ?
C34 C33 C32 C35 -179.1(3) . . . . ?
C1 C35 C32 C31 -91.5(3) . . . . ?
C1 C35 C32 C33 86.3(3) . . . . ?
C33 C32 C31 C30 0.0(4) . . . . ?
C35 C32 C31 C30 177.8(3) . . . . ?
O9 C30 C31 C32 -179.8(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
Cl2 C49 C48 C47 177.2(7) . . . . ?
C49 C48 C47 C46 178.2(9) . . . . ?
C48 C47 C46 Cl1 179.1(6) . . . . ?
Cl3 C50 C51 C51 -171.8(5) . . . 2_576 ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_DPM5_BuF2
_database_code_depnum_ccdc_archive 'CCDC 2343043'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H58 F2 O10'
_chemical_formula_weight         844.95

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   15.0762(13)
_cell_length_b                   15.0762(13)
_cell_length_c                   39.5384(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8986.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19982
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.07

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.985
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36777
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3949
_reflns_number_gt                2547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²+3.9332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3949
_refine_ls_number_parameters     281
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2264
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3777(4) 0.8898(3) 0.38090(17) 0.240(2) Uani 1 1 d D U . . .
O1 O 0.33470(16) 0.81214(17) 0.27718(7) 0.0900(8) Uani 1 1 d . . . . .
O2 O 0.42771(19) 0.47691(16) 0.32174(7) 0.0958(8) Uani 1 1 d . . . . .
O3 O 0.18414(17) 0.67086(17) 0.38432(7) 0.1015(9) Uani 1 1 d . . . . .
O4 O 0.44728(17) 0.47741(16) 0.44675(6) 0.0875(8) Uani 1 1 d . . . . .
O5 O 0.32132(15) 0.79059(13) 0.48469(6) 0.0716(6) Uani 1 1 d . . . . .
C1 C 0.4373(2) 0.6942(2) 0.27833(7) 0.0656(8) Uani 1 1 d . . . . .
C2 C 0.3559(2) 0.7274(2) 0.28861(8) 0.0682(8) Uani 1 1 d . . . . .
C3 C 0.3008(2) 0.6771(2) 0.30922(8) 0.0703(9) Uani 1 1 d . . . . .
H3 H 0.245874 0.699845 0.315510 0.084 Uiso 1 1 calc R U . . .
C4 C 0.3257(2) 0.5939(2) 0.32061(8) 0.0674(8) Uani 1 1 d . . . . .
C5 C 0.4074(2) 0.5611(2) 0.31002(8) 0.0708(9) Uani 1 1 d . . . . .
C6 C 0.4609(2) 0.6101(2) 0.28900(8) 0.0719(9) Uani 1 1 d . . . . .
H6 H 0.514428 0.586049 0.281755 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2671(2) 0.5411(2) 0.34467(9) 0.0771(10) Uani 1 1 d . . . . .
H7A H 0.205665 0.557156 0.340807 0.093 Uiso 1 1 calc R U . . .
H7B H 0.273507 0.478444 0.339697 0.093 Uiso 1 1 calc R U . . .
C8 C 0.2895(2) 0.5568(2) 0.38151(8) 0.0645(8) Uani 1 1 d D . . . .
C9 C 0.2484(2) 0.6220(2) 0.40050(9) 0.0679(8) Uani 1 1 d . . . . .
C10 C 0.2713(2) 0.6361(2) 0.43386(8) 0.0677(8) Uani 1 1 d . . . . .
H10 H 0.241071 0.678968 0.446229 0.081 Uiso 1 1 calc R U . . .
C11 C 0.33833(19) 0.58798(18) 0.44943(7) 0.0586(7) Uani 1 1 d . . . . .
C12 C 0.3807(2) 0.52296(19) 0.43042(8) 0.0629(8) Uani 1 1 d D . . . .
C13 C 0.3560(2) 0.5070(2) 0.39715(8) 0.0659(8) Uani 1 1 d . . . . .
H13 H 0.384340 0.462369 0.385033 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3661(2) 0.61022(19) 0.48518(7) 0.0640(8) Uani 1 1 d . . . . .
H14A H 0.314544 0.628925 0.498001 0.077 Uiso 1 1 calc R U . . .
H14B H 0.390135 0.557582 0.495912 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4349(2) 0.68298(17) 0.48578(6) 0.0550(7) Uani 1 1 d . . . . .
C16 C 0.4114(2) 0.77249(19) 0.48539(6) 0.0561(7) Uani 1 1 d . . . . .
C17 C 0.5240(2) 0.66213(18) 0.48585(7) 0.0576(7) Uani 1 1 d . . . . .
H17 H 0.541099 0.602869 0.486221 0.069 Uiso 1 1 calc R U . . .
C18 C 0.500000 0.750000 0.25708(11) 0.0766(13) Uani 1 2 d S T P . .
H18A H 0.534548 0.711156 0.242627 0.092 Uiso 0.5 1 calc R U P . .
H18B H 0.465450 0.788843 0.242628 0.092 Uiso 0.5 1 calc R U P . .
C19 C 0.2546(3) 0.8506(3) 0.28879(11) 0.1000(13) Uani 1 1 d . . . . .
H19A H 0.256519 0.856393 0.312956 0.120 Uiso 1 1 calc R U . . .
H19B H 0.205569 0.813469 0.282514 0.120 Uiso 1 1 calc R U . . .
H19C H 0.247340 0.908182 0.278753 0.120 Uiso 1 1 calc R U . . .
C20 C 0.5171(3) 0.4484(3) 0.32049(11) 0.1069(14) Uani 1 1 d . . . . .
H20A H 0.554838 0.494075 0.329403 0.128 Uiso 1 1 calc R U . . .
H20B H 0.533356 0.436322 0.297465 0.128 Uiso 1 1 calc R U . . .
H20C H 0.523824 0.395480 0.333746 0.128 Uiso 1 1 calc R U . . .
C21 C 0.1482(4) 0.7445(3) 0.40165(16) 0.147(2) Uani 1 1 d . . . . .
H21A H 0.114003 0.779774 0.386215 0.176 Uiso 1 1 calc R U . . .
H21B H 0.195470 0.779642 0.410855 0.176 Uiso 1 1 calc R U . . .
H21C H 0.110709 0.724006 0.419656 0.176 Uiso 1 1 calc R U . . .
C22 C 0.5063(2) 0.4262(3) 0.42769(9) 0.0852(10) Uani 1 1 d . . . . .
H22A H 0.532132 0.462184 0.410239 0.102 Uiso 1 1 calc R U . . .
H22B H 0.475007 0.377471 0.417602 0.102 Uiso 1 1 calc R U . . .
H22C H 0.552330 0.403815 0.442136 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2940(2) 0.8805(2) 0.48255(10) 0.0853(10) Uani 1 1 d . . . . .
H23A H 0.321413 0.907919 0.463297 0.102 Uiso 1 1 calc R U . . .
H23B H 0.311306 0.911302 0.502737 0.102 Uiso 1 1 calc R U . . .
H23C H 0.230640 0.883053 0.480154 0.102 Uiso 1 1 calc R U . . .
C24 C 0.3832(7) 0.8152(6) 0.3842(4) 0.297(5) Uani 1 1 d D U . . .
H24A H 0.351843 0.784639 0.366229 0.357 Uiso 1 1 calc R U . . .
H24B H 0.357876 0.797215 0.405729 0.357 Uiso 1 1 calc R U . . .
C25 C 0.4769(6) 0.7943(4) 0.3831(3) 0.293(5) Uani 1 1 d D U . . .
H25A H 0.502337 0.825993 0.402127 0.351 Uiso 1 1 calc R U . . .
H25B H 0.498720 0.824108 0.363036 0.351 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
F1 C24 1.136(7) . ?
O1 C2 1.392(4) . ?
O1 C19 1.417(4) . ?
O2 C5 1.386(4) . ?
O2 C20 1.416(5) . ?
O3 C9 1.375(4) . ?
O3 C21 1.412(5) . ?
O4 C12 1.377(4) . ?
O4 C22 1.399(4) . ?
O5 C16 1.385(4) . ?
O5 C23 1.419(4) . ?
C1 C6 1.383(4) . ?
C1 C2 1.386(4) . ?
C1 C18 1.519(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C7 1.522(5) . ?
C5 C6 1.374(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.383(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 C14 1.512(4) . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.510(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.380(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.386(4) 2_665 ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.449(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.505(14) 2_665 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C19 117.8(3) . . ?
C5 O2 C20 118.5(3) . . ?
C9 O3 C21 117.7(3) . . ?
C12 O4 C22 119.1(3) . . ?
C16 O5 C23 118.3(3) . . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 C18 121.1(3) . . ?
C2 C1 C18 120.9(3) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 O1 116.1(3) . . ?
C3 C2 O1 123.6(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C7 121.3(3) . . ?
C5 C4 C7 121.0(3) . . ?
C6 C5 O2 124.4(3) . . ?
C6 C5 C4 120.7(3) . . ?
O2 C5 C4 114.9(3) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C4 113.0(2) . . ?
C8 C7 H7A 109.0 . . ?
C4 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 117.6(3) . . ?
C9 C8 C7 122.3(3) . . ?
C13 C8 C7 120.1(3) . . ?
O3 C9 C10 122.6(3) . . ?
O3 C9 C8 116.3(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C14 120.0(3) . . ?
C12 C11 C14 122.3(3) . . ?
O4 C12 C13 123.6(3) . . ?
O4 C12 C11 115.6(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C11 111.5(2) . . ?
C15 C14 H14A 109.3 . . ?
C11 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C17 C15 C16 117.9(3) . . ?
C17 C15 C14 120.2(2) . . ?
C16 C15 C14 121.9(3) . . ?
O5 C16 C17 123.3(3) . 2_665 ?
O5 C16 C15 116.1(3) . . ?
C17 C16 C15 120.6(3) 2_665 . ?
C15 C17 C16 121.5(3) . 2_665 ?
C15 C17 H17 119.3 . . ?
C16 C17 H17 119.3 2_665 . ?
C1 C18 C1 112.8(3) 2_665 . ?
C1 C18 H18A 109.0 2_665 . ?
C1 C18 H18A 109.0 . . ?
C1 C18 H18B 109.0 2_665 . ?
C1 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C24 C25 106.4(8) . . ?
F1 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
F1 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 C25 130.1(9) . 2_665 ?
C24 C25 H25A 104.8 . . ?
C25 C25 H25A 104.8 2_665 . ?
C24 C25 H25B 104.8 . . ?
C25 C25 H25B 104.8 2_665 . ?
H25A C25 H25B 105.8 . . ?

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
C6 C1 C2 C3 0.5(5) . . . . ?
C18 C1 C2 C3 -177.3(3) . . . . ?
C6 C1 C2 O1 -179.8(3) . . . . ?
C18 C1 C2 O1 2.5(4) . . . . ?
C19 O1 C2 C1 -176.2(3) . . . . ?
C19 O1 C2 C3 3.5(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
O1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C7 176.8(3) . . . . ?
C20 O2 C5 C6 18.8(5) . . . . ?
C20 O2 C5 C4 -162.5(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C7 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C5 O2 -178.8(3) . . . . ?
C7 C4 C5 O2 2.9(4) . . . . ?
O2 C5 C6 C1 -179.5(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
C18 C1 C6 C5 175.7(3) . . . . ?
C3 C4 C7 C8 -92.1(4) . . . . ?
C5 C4 C7 C8 86.1(4) . . . . ?
C4 C7 C8 C9 91.3(4) . . . . ?
C4 C7 C8 C13 -86.0(4) . . . . ?
C21 O3 C9 C10 7.4(5) . . . . ?
C21 O3 C9 C8 -172.8(4) . . . . ?
C13 C8 C9 O3 179.0(3) . . . . ?
C7 C8 C9 O3 1.6(4) . . . . ?
C13 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
O3 C9 C10 C11 -177.9(3) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C9 C10 C11 C14 175.3(3) . . . . ?
C22 O4 C12 C13 14.3(5) . . . . ?
C22 O4 C12 C11 -165.4(3) . . . . ?
C10 C11 C12 O4 179.4(3) . . . . ?
C14 C11 C12 O4 2.6(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C14 C11 C12 C13 -177.1(3) . . . . ?
O4 C12 C13 C8 -178.3(3) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
C7 C8 C13 C12 176.9(3) . . . . ?
C10 C11 C14 C15 -86.0(3) . . . . ?
C12 C11 C14 C15 90.7(3) . . . . ?
C11 C14 C15 C17 -92.6(3) . . . . ?
C11 C14 C15 C16 85.7(3) . . . . ?
C23 O5 C16 C17 3.4(4) . . . 2_665 ?
C23 O5 C16 C15 -176.9(3) . . . . ?
C17 C15 C16 O5 178.8(2) . . . . ?
C14 C15 C16 O5 0.5(4) . . . . ?
C17 C15 C16 C17 -1.5(3) . . . 2_665 ?
C14 C15 C16 C17 -179.8(2) . . . 2_665 ?
C16 C15 C17 C16 -0.3(3) . . . 2_665 ?
C14 C15 C17 C16 178.1(2) . . . 2_665 ?
C6 C1 C18 C1 -88.4(3) . . . 2_665 ?
C2 C1 C18 C1 89.2(3) . . . 2_665 ?
F1 C24 C25 C25 -174.0(7) . . . 2_665 ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_DPM5_BuI2
_database_code_depnum_ccdc_archive 'CCDC 2343042'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H128 I7 O20'
_chemical_formula_weight         2586.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6280(9)
_cell_length_b                   12.2335(12)
_cell_length_c                   23.534(2)
_cell_angle_alpha                88.021(6)
_cell_angle_beta                 77.859(6)
_cell_angle_gamma                71.497(5)
_cell_volume                     2835.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12749
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1283
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.977
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.873
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34070
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_full        25.029
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             9826
_reflns_number_gt                4559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9826
_refine_ls_number_parameters     651
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1199
_refine_ls_wR_factor_ref         0.3985
_refine_ls_wR_factor_gt          0.3487
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003

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
I3 I 0.6903(3) 0.52589(16) 0.45573(11) 0.2835(15) Uani 1 1 d . . . . .
I4 I 0.8475(5) 1.3294(4) 0.00811(18) 0.245(2) Uani 0.5 1 d D U P . .
O1 O 0.1261(9) 1.1022(7) 0.0775(4) 0.108(2) Uani 1 1 d . . . . .
O2 O 0.6642(8) 0.8609(7) 0.0802(3) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.2569(8) 0.6896(7) 0.1452(3) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.6687(7) 0.6332(7) 0.2643(4) 0.103(2) Uani 1 1 d . . . . .
O5 O 0.1476(7) 0.7016(5) 0.3643(3) 0.0847(19) Uani 1 1 d . . . . .
O6 O 0.4717(9) 0.9262(7) 0.4337(4) 0.111(3) Uani 1 1 d . . . . .
O7 O -0.0474(8) 1.1251(6) 0.4267(3) 0.093(2) Uani 1 1 d . . . . .
O8 O 0.3489(8) 1.3336(6) 0.3582(3) 0.095(2) Uani 1 1 d . . . . .
O9 O -0.0592(8) 1.3722(6) 0.2531(3) 0.094(2) Uani 1 1 d . . . . .
O10 O 0.4700(8) 1.2944(7) 0.1351(3) 0.103(2) Uani 1 1 d . . . . .
C1 C 0.3507(12) 1.1002(10) 0.0764(4) 0.079(3) Uani 1 1 d . . . . .
C2 C 0.2645(12) 1.0351(10) 0.0778(4) 0.080(3) Uani 1 1 d . . . . .
C3 C 0.3073(12) 0.9203(11) 0.0798(4) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.246737 0.879346 0.080601 0.096 Uiso 1 1 calc R U . . .
C4 C 0.4382(11) 0.8638(9) 0.0805(4) 0.075(3) Uani 1 1 d . . . . .
C5 C 0.5294(11) 0.9263(11) 0.0787(4) 0.081(3) Uani 1 1 d . . . . .
C6 C 0.4823(12) 1.0437(10) 0.0777(4) 0.078(3) Uani 1 1 d . . . . .
H6 H 0.541394 1.085692 0.077900 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4926(12) 0.7284(10) 0.0842(4) 0.089(3) Uani 1 1 d . . . . .
H7A H 0.443245 0.694216 0.063746 0.106 Uiso 1 1 calc R U . . .
H7B H 0.587739 0.700467 0.065214 0.106 Uiso 1 1 calc R U . . .
C53 C 0.5605(14) 1.477(2) 0.0148(11) 0.174(7) Uani 0.5 1 d D U P . .
H53A H 0.557678 1.404378 0.031509 0.209 Uiso 0.5 1 calc R U P . .
H53B H 0.546115 1.530614 0.046880 0.209 Uiso 0.5 1 calc R U P . .
C52 C 0.7060(18) 1.4582(13) -0.0211(8) 0.158(6) Uani 0.5 1 d D U P . .
H52A H 0.728131 1.529013 -0.020049 0.190 Uiso 0.5 1 calc R U P . .
H52B H 0.708625 1.440636 -0.061344 0.190 Uiso 0.5 1 calc R U P . .
C51 C 0.947(3) 0.5214(17) 0.4869(7) 0.218(10) Uani 1 1 d . U . . .
H51A H 0.980176 0.510924 0.445167 0.261 Uiso 1 1 calc R U . . .
H51B H 0.908714 0.603694 0.495692 0.261 Uiso 1 1 calc R U . . .
C50 C 0.819(3) 0.4620(15) 0.5059(7) 0.222(10) Uani 1 1 d . U . . .
H50A H 0.774972 0.480680 0.546411 0.267 Uiso 1 1 calc R U . . .
H50B H 0.855516 0.378696 0.500570 0.267 Uiso 1 1 calc R U . . .
C8 C 0.4763(10) 0.6918(8) 0.1460(4) 0.076(3) Uani 1 1 d . . . . .
C9 C 0.3583(11) 0.6738(8) 0.1761(4) 0.077(3) Uani 1 1 d . . . . .
C10 C 0.3425(10) 0.6440(7) 0.2336(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.261518 0.632981 0.252510 0.087 Uiso 1 1 calc R U . . .
C11 C 0.4471(9) 0.6298(7) 0.2642(4) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.5673(10) 0.6463(8) 0.2321(5) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.5790(10) 0.6761(7) 0.1754(4) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.659985 0.686175 0.155817 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4301(10) 0.6009(7) 0.3253(4) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.518013 0.558417 0.333526 0.090 Uiso 1 1 calc R U . . .
H14B H 0.373409 0.551396 0.333024 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3647(11) 0.7100(8) 0.3660(4) 0.069(2) Uani 1 1 d . . . . .
C16 C 0.2272(10) 0.7588(8) 0.3822(4) 0.064(2) Uani 1 1 d . . . . .
C17 C 0.1706(10) 0.8623(8) 0.4149(4) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.076802 0.894740 0.425219 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2536(12) 0.9178(8) 0.4322(4) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.3937(13) 0.8659(9) 0.4154(4) 0.081(3) Uani 1 1 d . . . . .
C20 C 0.4475(11) 0.7652(8) 0.3832(4) 0.074(2) Uani 1 1 d . . . . .
H20 H 0.541333 0.732668 0.372472 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1908(12) 1.0299(8) 0.4682(4) 0.079(3) Uani 1 1 d . . . . .
H21A H 0.249713 1.034851 0.493685 0.095 Uiso 1 1 calc R U . . .
H21B H 0.104198 1.031002 0.492175 0.095 Uiso 1 1 calc R U . . .
C22 C 0.1698(11) 1.1336(8) 0.4290(4) 0.069(2) Uani 1 1 d . . . . .
C23 C 0.0502(11) 1.1785(8) 0.4081(4) 0.076(3) Uani 1 1 d . . . . .
C24 C 0.0335(11) 1.2707(8) 0.3716(4) 0.074(2) Uani 1 1 d . . . . .
H24 H -0.045799 1.298310 0.357463 0.088 Uiso 1 1 calc R U . . .
C25 C 0.1331(10) 1.3221(7) 0.3562(4) 0.065(2) Uani 1 1 d . . . . .
C26 C 0.2502(10) 1.2794(8) 0.3773(4) 0.072(2) Uani 1 1 d . . . . .
C27 C 0.2704(10) 1.1863(7) 0.4135(3) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.350266 1.159260 0.427262 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1133(10) 1.4219(7) 0.3157(4) 0.073(2) Uani 1 1 d . . . . .
H28A H 0.165680 1.470020 0.322923 0.087 Uiso 1 1 calc R U . . .
H28B H 0.018334 1.468394 0.323536 0.087 Uiso 1 1 calc R U . . .
C29 C 0.1582(11) 1.3790(7) 0.2513(4) 0.072(2) Uani 1 1 d . . . . .
C30 C 0.0709(9) 1.3501(7) 0.2225(4) 0.066(2) Uani 1 1 d . . . . .
C31 C 0.1174(12) 1.3100(9) 0.1653(5) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.056579 1.295559 0.145731 0.101 Uiso 1 1 calc R U . . .
C32 C 0.2478(12) 1.2905(8) 0.1364(4) 0.077(3) Uani 1 1 d . . . . .
C33 C 0.3391(11) 1.3158(8) 0.1660(4) 0.077(3) Uani 1 1 d . . . . .
C34 C 0.2926(10) 1.3623(8) 0.2215(4) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.351290 1.383266 0.239914 0.087 Uiso 1 1 calc R U . . .
C35 C 0.3004(13) 1.2327(9) 0.0764(4) 0.089(3) Uani 1 1 d . . . . .
H35A H 0.374353 1.258976 0.056151 0.107 Uiso 1 1 calc R U . . .
H35B H 0.228442 1.257061 0.054736 0.107 Uiso 1 1 calc R U . . .
C36 C 0.0330(14) 1.0360(13) 0.0830(7) 0.125(5) Uani 1 1 d . . . . .
H36A H 0.069762 0.972421 0.055136 0.150 Uiso 1 1 calc R U . . .
H36B H -0.052640 1.084445 0.075990 0.150 Uiso 1 1 calc R U . . .
H36C H 0.020247 1.007152 0.121539 0.150 Uiso 1 1 calc R U . . .
C37 C 0.7565(13) 0.9235(13) 0.0768(6) 0.123(4) Uani 1 1 d . . . . .
H37A H 0.726576 0.978334 0.108942 0.147 Uiso 1 1 calc R U . . .
H37B H 0.760756 0.963557 0.040967 0.147 Uiso 1 1 calc R U . . .
H37C H 0.844869 0.871326 0.078129 0.147 Uiso 1 1 calc R U . . .
C38 C 0.1312(13) 0.6703(12) 0.1747(5) 0.109(4) Uani 1 1 d . . . . .
H38A H 0.082421 0.730309 0.203842 0.131 Uiso 1 1 calc R U . . .
H38B H 0.151808 0.596966 0.192782 0.131 Uiso 1 1 calc R U . . .
H38C H 0.076492 0.670846 0.146951 0.131 Uiso 1 1 calc R U . . .
C39 C 0.7931(12) 0.6529(11) 0.2355(7) 0.123(5) Uani 1 1 d . . . . .
H39A H 0.856588 0.633032 0.260761 0.148 Uiso 1 1 calc R U . . .
H39B H 0.774650 0.732817 0.226359 0.148 Uiso 1 1 calc R U . . .
H39C H 0.830810 0.606123 0.200358 0.148 Uiso 1 1 calc R U . . .
C40 C 0.0032(12) 0.7529(10) 0.3794(5) 0.096(3) Uani 1 1 d . . . . .
H40A H -0.021797 0.829131 0.364550 0.115 Uiso 1 1 calc R U . . .
H40B H -0.026385 0.757251 0.420963 0.115 Uiso 1 1 calc R U . . .
H40C H -0.039045 0.706760 0.362865 0.115 Uiso 1 1 calc R U . . .
C41 C 0.6162(15) 0.8773(13) 0.4200(8) 0.150(6) Uani 1 1 d . . . . .
H41A H 0.646701 0.862000 0.378800 0.179 Uiso 1 1 calc R U . . .
H41B H 0.642781 0.806577 0.439947 0.179 Uiso 1 1 calc R U . . .
H41C H 0.656155 0.930451 0.432000 0.179 Uiso 1 1 calc R U . . .
C42 C -0.1761(13) 1.1702(12) 0.4115(6) 0.117(4) Uani 1 1 d . . . . .
H42A H -0.221543 1.113039 0.417159 0.140 Uiso 1 1 calc R U . . .
H42B H -0.163952 1.190645 0.371378 0.140 Uiso 1 1 calc R U . . .
H42C H -0.229741 1.237487 0.435523 0.140 Uiso 1 1 calc R U . . .
C43 C 0.4711(15) 1.2933(11) 0.3798(7) 0.126(5) Uani 1 1 d . . . . .
H43A H 0.522684 1.217168 0.363853 0.151 Uiso 1 1 calc R U . . .
H43B H 0.449012 1.291233 0.421417 0.151 Uiso 1 1 calc R U . . .
H43C H 0.523743 1.344375 0.368551 0.151 Uiso 1 1 calc R U . . .
C44 C -0.1543(14) 1.3422(12) 0.2259(7) 0.130(5) Uani 1 1 d . . . . .
H44A H -0.123279 1.260629 0.217482 0.156 Uiso 1 1 calc R U . . .
H44B H -0.161031 1.382645 0.190382 0.156 Uiso 1 1 calc R U . . .
H44C H -0.241874 1.363529 0.251693 0.156 Uiso 1 1 calc R U . . .
C45 C 0.5548(15) 1.3318(13) 0.1616(8) 0.143(6) Uani 1 1 d . . . . .
H45A H 0.573992 1.285290 0.194355 0.172 Uiso 1 1 calc R U . . .
H45B H 0.510953 1.410937 0.174528 0.172 Uiso 1 1 calc R U . . .
H45C H 0.638012 1.324967 0.134236 0.172 Uiso 1 1 calc R U . . .
I1 I 0.06409(11) 0.99461(12) 0.25510(5) 0.1490(6) Uani 1 1 d D U . . .
C46A C 0.2673(15) 0.9384(19) 0.258(2) 0.262(10) Uani 0.554(19) 1 d D U P A 1
H46A H 0.280566 0.889711 0.290840 0.315 Uiso 0.554(19) 1 calc R U P A 1
H46B H 0.318584 0.892244 0.222797 0.315 Uiso 0.554(19) 1 calc R U P A 1
C47A C 0.3217(13) 1.040(3) 0.263(2) 0.262(10) Uani 0.554(19) 1 d D U P A 1
H47A H 0.299283 1.070689 0.302213 0.314 Uiso 0.554(19) 1 calc R U P A 1
H47B H 0.289422 1.101197 0.236896 0.314 Uiso 0.554(19) 1 calc R U P A 1
C48A C 0.4748(13) 0.975(2) 0.243(2) 0.257(10) Uani 0.554(19) 1 d D U P A 1
H48A H 0.509402 0.920794 0.271003 0.309 Uiso 0.554(19) 1 calc R U P A 1
H48B H 0.495019 0.934726 0.205244 0.309 Uiso 0.554(19) 1 calc R U P A 1
C49A C 0.5298(19) 1.077(3) 0.238(2) 0.259(10) Uani 0.554(19) 1 d D U P A 1
H49A H 0.471333 1.136934 0.266702 0.311 Uiso 0.554(19) 1 calc R U P A 1
H49B H 0.528688 1.109221 0.199880 0.311 Uiso 0.554(19) 1 calc R U P A 1
C46B C 0.220(2) 1.060(2) 0.254(3) 0.258(10) Uani 0.446(19) 1 d D U P A 2
H46C H 0.231162 1.104685 0.219534 0.310 Uiso 0.446(19) 1 calc R U P A 2
H46D H 0.197175 1.112178 0.287698 0.310 Uiso 0.446(19) 1 calc R U P A 2
C47B C 0.3561(16) 0.965(3) 0.255(3) 0.259(10) Uani 0.446(19) 1 d D U P A 2
H47C H 0.400265 0.929301 0.216811 0.311 Uiso 0.446(19) 1 calc R U P A 2
H47D H 0.345299 0.907093 0.282810 0.311 Uiso 0.446(19) 1 calc R U P A 2
C48B C 0.4319(16) 1.042(4) 0.274(2) 0.258(10) Uani 0.446(19) 1 d D U P A 2
H48C H 0.380427 1.123008 0.275510 0.310 Uiso 0.446(19) 1 calc R U P A 2
H48D H 0.454030 1.020626 0.312160 0.310 Uiso 0.446(19) 1 calc R U P A 2
C49B C 0.559(2) 1.011(5) 0.2254(15) 0.260(10) Uani 0.446(19) 1 d D U P A 2
H49C H 0.540939 1.059870 0.192960 0.312 Uiso 0.446(19) 1 calc R U P A 2
H49D H 0.579942 0.931378 0.212030 0.312 Uiso 0.446(19) 1 calc R U P A 2
I2 I 0.72518(14) 1.02881(19) 0.25197(9) 0.2247(10) Uani 1 1 d D 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
I3 C50 1.96(3) . ?
I4 C52 2.018(10) . ?
O1 C2 1.440(14) . ?
O1 C36 1.449(14) . ?
O2 C5 1.409(13) . ?
O2 C37 1.413(14) . ?
O3 C9 1.384(12) . ?
O3 C38 1.457(13) . ?
O4 C12 1.409(13) . ?
O4 C39 1.441(14) . ?
O5 C16 1.389(10) . ?
O5 C40 1.432(13) . ?
O6 C19 1.407(11) . ?
O6 C41 1.429(17) . ?
O7 C23 1.384(11) . ?
O7 C42 1.420(14) . ?
O8 C26 1.401(11) . ?
O8 C43 1.429(15) . ?
O9 C30 1.364(11) . ?
O9 C44 1.447(15) . ?
O10 C33 1.375(12) . ?
O10 C45 1.387(18) . ?
C1 C6 1.356(15) . ?
C1 C2 1.387(14) . ?
C1 C35 1.537(15) . ?
C2 C3 1.333(14) . ?
C3 C4 1.347(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(14) . ?
C4 C7 1.577(15) . ?
C5 C6 1.363(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C53 C53 1.53(3) 2_685 ?
C53 C52 1.547(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C51 C51 1.35(6) 2_766 ?
C51 C50 1.70(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C8 C13 1.373(14) . ?
C8 C9 1.384(14) . ?
C9 C10 1.379(13) . ?
C10 C11 1.412(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(13) . ?
C11 C14 1.456(12) . ?
C12 C13 1.361(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.550(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.366(13) . ?
C15 C20 1.393(12) . ?
C16 C17 1.394(13) . ?
C17 C18 1.398(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(15) . ?
C18 C21 1.518(13) . ?
C19 C20 1.362(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.527(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.396(12) . ?
C22 C23 1.401(15) . ?
C23 C24 1.382(14) . ?
C24 C25 1.375(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(14) . ?
C25 C28 1.510(12) . ?
C26 C27 1.387(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.547(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.390(13) . ?
C29 C34 1.406(14) . ?
C30 C31 1.382(14) . ?
C31 C32 1.359(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.418(14) . ?
C32 C35 1.515(14) . ?
C33 C34 1.370(13) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
I1 C46B 2.058(10) . ?
I1 C46A 2.062(10) . ?
C46A C47A 1.543(10) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A C48A 1.544(10) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A C49A 1.534(10) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A I2 2.063(10) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C46B C47B 1.541(10) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C47B C48B 1.546(10) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B C49B 1.534(10) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B I2 2.069(10) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C36 114.8(9) . . ?
C5 O2 C37 116.0(10) . . ?
C9 O3 C38 118.0(8) . . ?
C12 O4 C39 118.1(9) . . ?
C16 O5 C40 118.0(7) . . ?
C19 O6 C41 118.5(9) . . ?
C23 O7 C42 119.6(8) . . ?
C26 O8 C43 117.5(8) . . ?
C30 O9 C44 118.1(9) . . ?
C33 O10 C45 116.1(9) . . ?
C6 C1 C2 117.9(10) . . ?
C6 C1 C35 119.8(9) . . ?
C2 C1 C35 122.3(11) . . ?
C3 C2 C1 122.3(11) . . ?
C3 C2 O1 123.5(9) . . ?
C1 C2 O1 114.2(10) . . ?
C2 C3 C4 120.0(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 C7 121.7(9) . . ?
C5 C4 C7 118.7(10) . . ?
C6 C5 C4 119.0(10) . . ?
C6 C5 O2 124.8(9) . . ?
C4 C5 O2 116.1(10) . . ?
C1 C6 C5 121.1(9) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C4 111.5(8) . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C4 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C53 C53 C52 120(3) 2_685 . ?
C53 C53 H53A 107.4 2_685 . ?
C52 C53 H53A 107.4 . . ?
C53 C53 H53B 107.4 2_685 . ?
C52 C53 H53B 107.4 . . ?
H53A C53 H53B 106.9 . . ?
C53 C52 I4 113.1(9) . . ?
C53 C52 H52A 109.0 . . ?
I4 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
I4 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C51 C51 C50 116(2) 2_766 . ?
C51 C51 H51A 108.3 2_766 . ?
C50 C51 H51A 108.3 . . ?
C51 C51 H51B 108.3 2_766 . ?
C50 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C50 I3 107.2(10) . . ?
C51 C50 H50A 110.3 . . ?
I3 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
I3 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C13 C8 C9 117.1(9) . . ?
C13 C8 C7 120.7(9) . . ?
C9 C8 C7 122.2(10) . . ?
C10 C9 C8 121.9(9) . . ?
C10 C9 O3 122.4(9) . . ?
C8 C9 O3 115.8(9) . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 115.8(8) . . ?
C12 C11 C14 122.7(9) . . ?
C10 C11 C14 121.5(8) . . ?
C13 C12 O4 124.3(9) . . ?
C13 C12 C11 121.4(9) . . ?
O4 C12 C11 114.3(9) . . ?
C12 C13 C8 122.8(9) . . ?
C12 C13 H13 118.6 . . ?
C8 C13 H13 118.6 . . ?
C11 C14 C15 111.9(7) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.6(9) . . ?
C16 C15 C14 121.8(8) . . ?
C20 C15 C14 119.4(9) . . ?
C15 C16 O5 117.1(8) . . ?
C15 C16 C17 120.8(7) . . ?
O5 C16 C17 122.1(9) . . ?
C16 C17 C18 120.7(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 117.5(9) . . ?
C19 C18 C21 122.3(9) . . ?
C17 C18 C21 120.2(10) . . ?
C20 C19 C18 121.2(8) . . ?
C20 C19 O6 123.9(11) . . ?
C18 C19 O6 114.8(9) . . ?
C19 C20 C15 121.2(10) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C18 C21 C22 110.9(7) . . ?
C18 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.4(9) . . ?
C27 C22 C21 120.3(9) . . ?
C23 C22 C21 121.4(8) . . ?
C24 C23 O7 123.5(10) . . ?
C24 C23 C22 120.9(9) . . ?
O7 C23 C22 115.6(9) . . ?
C25 C24 C23 120.6(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.8(8) . . ?
C24 C25 C28 119.6(9) . . ?
C26 C25 C28 121.5(8) . . ?
C25 C26 C27 121.9(8) . . ?
C25 C26 O8 115.6(8) . . ?
C27 C26 O8 122.4(9) . . ?
C26 C27 C22 119.4(9) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C25 C28 C29 111.3(7) . . ?
C25 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C34 118.5(9) . . ?
C30 C29 C28 121.6(9) . . ?
C34 C29 C28 119.8(8) . . ?
O9 C30 C31 125.2(9) . . ?
O9 C30 C29 115.5(9) . . ?
C31 C30 C29 119.1(9) . . ?
C32 C31 C30 123.1(9) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C31 C32 C33 118.2(9) . . ?
C31 C32 C35 121.9(9) . . ?
C33 C32 C35 119.6(10) . . ?
C34 C33 O10 124.2(9) . . ?
C34 C33 C32 119.5(9) . . ?
O10 C33 C32 116.3(9) . . ?
C33 C34 C29 121.4(9) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C32 C35 C1 114.3(8) . . ?
C32 C35 H35A 108.7 . . ?
C1 C35 H35A 108.7 . . ?
C32 C35 H35B 108.7 . . ?
C1 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47A C46A I1 111.9(9) . . ?
C47A C46A H46A 109.2 . . ?
I1 C46A H46A 109.2 . . ?
C47A C46A H46B 109.3 . . ?
I1 C46A H46B 109.2 . . ?
H46A C46A H46B 107.9 . . ?
C46A C47A C48A 98.5(8) . . ?
C46A C47A H47A 112.1 . . ?
C48A C47A H47A 112.1 . . ?
C46A C47A H47B 112.0 . . ?
C48A C47A H47B 112.1 . . ?
H47A C47A H47B 109.7 . . ?
C49A C48A C47A 99.6(8) . . ?
C49A C48A H48A 111.9 . . ?
C47A C48A H48A 111.9 . . ?
C49A C48A H48B 111.8 . . ?
C47A C48A H48B 111.9 . . ?
H48A C48A H48B 109.6 . . ?
C48A C49A I2 111.6(9) . . ?
C48A C49A H49A 109.3 . . ?
I2 C49A H49A 109.3 . . ?
C48A C49A H49B 109.3 . . ?
I2 C49A H49B 109.3 . . ?
H49A C49A H49B 108.0 . . ?
C47B C46B I1 112.7(9) . . ?
C47B C46B H46C 109.1 . . ?
I1 C46B H46C 109.1 . . ?
C47B C46B H46D 109.0 . . ?
I1 C46B H46D 109.0 . . ?
H46C C46B H46D 107.8 . . ?
C46B C47B C48B 98.3(8) . . ?
C46B C47B H47C 112.0 . . ?
C48B C47B H47C 112.1 . . ?
C46B C47B H47D 112.2 . . ?
C48B C47B H47D 112.1 . . ?
H47C C47B H47D 109.7 . . ?
C49B C48B C47B 99.6(9) . . ?
C49B C48B H48C 111.9 . . ?
C47B C48B H48C 111.9 . . ?
C49B C48B H48D 111.8 . . ?
C47B C48B H48D 111.8 . . ?
H48C C48B H48D 109.6 . . ?
C48B C49B I2 112.1(9) . . ?
C48B C49B H49C 109.2 . . ?
I2 C49B H49C 109.2 . . ?
C48B C49B H49D 109.2 . . ?
I2 C49B H49D 109.2 . . ?
H49C C49B H49D 107.9 . . ?

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
C6 C1 C2 C3 -0.6(13) . . . . ?
C35 C1 C2 C3 -177.7(8) . . . . ?
C6 C1 C2 O1 178.8(8) . . . . ?
C35 C1 C2 O1 1.7(12) . . . . ?
C36 O1 C2 C3 3.5(14) . . . . ?
C36 O1 C2 C1 -175.9(9) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
O1 C2 C3 C4 -179.3(8) . . . . ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C2 C3 C4 C7 178.7(8) . . . . ?
C3 C4 C5 C6 1.7(13) . . . . ?
C7 C4 C5 C6 -177.6(8) . . . . ?
C3 C4 C5 O2 179.5(8) . . . . ?
C7 C4 C5 O2 0.2(12) . . . . ?
C37 O2 C5 C6 -3.9(14) . . . . ?
C37 O2 C5 C4 178.4(9) . . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
C35 C1 C6 C5 178.9(8) . . . . ?
C4 C5 C6 C1 -2.3(13) . . . . ?
O2 C5 C6 C1 -179.9(9) . . . . ?
C3 C4 C7 C8 -87.8(11) . . . . ?
C5 C4 C7 C8 91.5(10) . . . . ?
C53 C53 C52 I4 -150(3) 2_685 . . . ?
C51 C51 C50 I3 -174(2) 2_766 . . . ?
C4 C7 C8 C13 -91.9(11) . . . . ?
C4 C7 C8 C9 87.2(11) . . . . ?
C13 C8 C9 C10 1.4(14) . . . . ?
C7 C8 C9 C10 -177.7(9) . . . . ?
C13 C8 C9 O3 -179.6(8) . . . . ?
C7 C8 C9 O3 1.3(14) . . . . ?
C38 O3 C9 C10 -1.8(14) . . . . ?
C38 O3 C9 C8 179.2(9) . . . . ?
C8 C9 C10 C11 -0.3(14) . . . . ?
O3 C9 C10 C11 -179.2(8) . . . . ?
C9 C10 C11 C12 -1.0(12) . . . . ?
C9 C10 C11 C14 178.6(8) . . . . ?
C39 O4 C12 C13 0.3(14) . . . . ?
C39 O4 C12 C11 -177.6(9) . . . . ?
C10 C11 C12 C13 1.2(12) . . . . ?
C14 C11 C12 C13 -178.4(8) . . . . ?
C10 C11 C12 O4 179.1(7) . . . . ?
C14 C11 C12 O4 -0.5(12) . . . . ?
O4 C12 C13 C8 -177.8(8) . . . . ?
C11 C12 C13 C8 -0.1(13) . . . . ?
C9 C8 C13 C12 -1.2(13) . . . . ?
C7 C8 C13 C12 177.9(9) . . . . ?
C12 C11 C14 C15 92.3(10) . . . . ?
C10 C11 C14 C15 -87.2(10) . . . . ?
C11 C14 C15 C16 86.6(10) . . . . ?
C11 C14 C15 C20 -88.4(10) . . . . ?
C20 C15 C16 O5 179.9(7) . . . . ?
C14 C15 C16 O5 4.8(12) . . . . ?
C20 C15 C16 C17 0.5(12) . . . . ?
C14 C15 C16 C17 -174.6(7) . . . . ?
C40 O5 C16 C15 -178.3(9) . . . . ?
C40 O5 C16 C17 1.1(12) . . . . ?
C15 C16 C17 C18 -0.6(12) . . . . ?
O5 C16 C17 C18 -180.0(7) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C16 C17 C18 C21 -179.5(8) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C21 C18 C19 C20 179.9(8) . . . . ?
C17 C18 C19 O6 179.5(7) . . . . ?
C21 C18 C19 O6 -0.7(13) . . . . ?
C41 O6 C19 C20 -2.7(16) . . . . ?
C41 O6 C19 C18 178.0(12) . . . . ?
C18 C19 C20 C15 -0.3(14) . . . . ?
O6 C19 C20 C15 -179.5(8) . . . . ?
C16 C15 C20 C19 -0.1(13) . . . . ?
C14 C15 C20 C19 175.1(8) . . . . ?
C19 C18 C21 C22 89.6(11) . . . . ?
C17 C18 C21 C22 -90.6(10) . . . . ?
C18 C21 C22 C27 -91.8(10) . . . . ?
C18 C21 C22 C23 88.4(11) . . . . ?
C42 O7 C23 C24 -4.4(14) . . . . ?
C42 O7 C23 C22 175.1(10) . . . . ?
C27 C22 C23 C24 1.7(13) . . . . ?
C21 C22 C23 C24 -178.5(8) . . . . ?
C27 C22 C23 O7 -177.8(7) . . . . ?
C21 C22 C23 O7 2.0(12) . . . . ?
O7 C23 C24 C25 178.0(8) . . . . ?
C22 C23 C24 C25 -1.4(13) . . . . ?
C23 C24 C25 C26 0.5(13) . . . . ?
C23 C24 C25 C28 179.3(8) . . . . ?
C24 C25 C26 C27 0.1(13) . . . . ?
C28 C25 C26 C27 -178.6(8) . . . . ?
C24 C25 C26 O8 178.0(7) . . . . ?
C28 C25 C26 O8 -0.8(12) . . . . ?
C43 O8 C26 C25 179.0(10) . . . . ?
C43 O8 C26 C27 -3.1(14) . . . . ?
C25 C26 C27 C22 0.2(12) . . . . ?
O8 C26 C27 C22 -177.5(8) . . . . ?
C23 C22 C27 C26 -1.1(12) . . . . ?
C21 C22 C27 C26 179.1(8) . . . . ?
C24 C25 C28 C29 -85.5(10) . . . . ?
C26 C25 C28 C29 93.2(10) . . . . ?
C25 C28 C29 C30 85.5(10) . . . . ?
C25 C28 C29 C34 -90.8(10) . . . . ?
C44 O9 C30 C31 5.7(14) . . . . ?
C44 O9 C30 C29 -179.0(9) . . . . ?
C34 C29 C30 O9 -177.8(7) . . . . ?
C28 C29 C30 O9 5.8(12) . . . . ?
C34 C29 C30 C31 -2.2(12) . . . . ?
C28 C29 C30 C31 -178.6(8) . . . . ?
O9 C30 C31 C32 179.2(9) . . . . ?
C29 C30 C31 C32 4.1(14) . . . . ?
C30 C31 C32 C33 -1.8(14) . . . . ?
C30 C31 C32 C35 172.3(9) . . . . ?
C45 O10 C33 C34 -5.2(16) . . . . ?
C45 O10 C33 C32 172.7(11) . . . . ?
C31 C32 C33 C34 -2.2(14) . . . . ?
C35 C32 C33 C34 -176.5(9) . . . . ?
C31 C32 C33 O10 179.8(9) . . . . ?
C35 C32 C33 O10 5.6(13) . . . . ?
O10 C33 C34 C29 -178.2(9) . . . . ?
C32 C33 C34 C29 4.0(14) . . . . ?
C30 C29 C34 C33 -1.7(13) . . . . ?
C28 C29 C34 C33 174.7(8) . . . . ?
C31 C32 C35 C1 -85.8(12) . . . . ?
C33 C32 C35 C1 88.2(11) . . . . ?
C6 C1 C35 C32 -89.8(11) . . . . ?
C2 C1 C35 C32 87.3(11) . . . . ?
I1 C46A C47A C48A -162(3) . . . . ?
C46A C47A C48A C49A 172(3) . . . . ?
C47A C48A C49A I2 152(2) . . . . ?
I1 C46B C47B C48B -162(3) . . . . ?
C46B C47B C48B C49B -126(3) . . . . ?
C47B C48B C49B I2 -153(2) . . . . ?

_refine_diff_density_max         1.664
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.132



