# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cu_dm17351_0m
_database_code_depnum_ccdc_archive 'CCDC 1855030'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H43 Cl3 O2'
_chemical_formula_weight         938.32

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                   8.1774(6)
_cell_length_b                   15.6087(10)
_cell_length_c                   20.2266(15)
_cell_angle_alpha                100.693(4)
_cell_angle_beta                 99.580(4)
_cell_angle_gamma                104.108(4)
_cell_volume                     2398.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1890
_cell_measurement_theta_min      9.127
_cell_measurement_theta_max      101.506

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.086
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20303
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             7808
_reflns_number_gt                4480
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1435P)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     SHELXL
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7808
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.032
_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
Cl1 Cl 0.6481(3) 0.86460(15) 0.00239(10) 0.1458(8) Uani 1 1 d . . . . .
Cl2 Cl 1.0127(3) 0.9045(2) 0.05265(17) 0.2159(15) Uani 1 1 d . . . . .
Cl3 Cl 0.7810(3) 0.82881(16) 0.13165(10) 0.1408(8) Uani 1 1 d . . . . .
O1 O 0.7569(4) 0.6068(2) 0.02203(17) 0.0805(10) Uani 1 1 d . . . . .
O2 O 1.2469(4) 0.8353(2) 0.3933(2) 0.0875(11) Uani 1 1 d . . . . .
C1 C 0.8493(5) 0.5735(3) 0.0569(2) 0.0565(10) Uani 1 1 d . . . . .
C2 C 1.0414(5) 0.5955(3) 0.0712(2) 0.0569(10) Uani 1 1 d . . . . .
C3 C 1.1569(6) 0.6527(3) 0.0441(2) 0.0673(12) Uani 1 1 d . . . . .
H3 H 1.1182 0.6846 0.0132 0.081 Uiso 1 1 calc R U . . .
C4 C 1.3310(6) 0.6608(3) 0.0646(3) 0.0761(13) Uani 1 1 d . . . . .
H4 H 1.4107 0.6971 0.0461 0.091 Uiso 1 1 calc R U . . .
C5 C 1.3869(6) 0.6159(3) 0.1117(3) 0.0738(13) Uani 1 1 d . . . . .
H5 H 1.5049 0.6241 0.1261 0.089 Uiso 1 1 calc R U . . .
C6 C 1.2720(5) 0.5583(3) 0.1386(2) 0.0650(12) Uani 1 1 d . . . . .
H6 H 1.3118 0.5276 0.1701 0.078 Uiso 1 1 calc R U . . .
C7 C 1.0970(5) 0.5477(3) 0.1175(2) 0.0507(9) Uani 1 1 d . . . . .
C8 C 0.9441(5) 0.4900(2) 0.1337(2) 0.0475(9) Uani 1 1 d . . . . .
C9 C 0.7949(5) 0.5052(3) 0.0966(2) 0.0499(9) Uani 1 1 d . . . . .
C10 C 0.6310(5) 0.4573(3) 0.0973(2) 0.0510(10) Uani 1 1 d . . . . .
H10 H 0.5344 0.4659 0.0709 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6141(4) 0.3956(2) 0.13889(19) 0.0456(9) Uani 1 1 d . . . . .
C12 C 0.7629(4) 0.3830(2) 0.17949(18) 0.0433(9) Uani 1 1 d . . . . .
C13 C 0.9280(4) 0.4281(2) 0.17448(19) 0.0470(9) Uani 1 1 d . . . . .
H13 H 1.0252 0.4167 0.1981 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4607(5) 0.3336(2) 0.14773(19) 0.0473(9) Uani 1 1 d . . . . .
C15 C 0.2879(5) 0.3227(3) 0.1212(2) 0.0568(11) Uani 1 1 d . . . . .
H15 H 0.2557 0.3583 0.0921 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1640(5) 0.2588(3) 0.1382(2) 0.0672(13) Uani 1 1 d . . . . .
H16 H 0.0475 0.2505 0.1202 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2128(6) 0.2071(3) 0.1817(3) 0.0724(13) Uani 1 1 d . . . . .
H17 H 0.1276 0.1639 0.1926 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3853(5) 0.2174(3) 0.2101(2) 0.0617(11) Uani 1 1 d . . . . .
H18 H 0.4156 0.1827 0.2403 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5113(5) 0.2807(2) 0.19243(19) 0.0466(9) Uani 1 1 d . . . . .
C20 C 0.7016(5) 0.3120(2) 0.21626(19) 0.0459(9) Uani 1 1 d . . . . .
C21 C 0.8001(4) 0.2802(2) 0.26287(19) 0.0454(9) Uani 1 1 d . . . . .
C22 C 0.7777(5) 0.1933(2) 0.28436(19) 0.0473(9) Uani 1 1 d . . . . .
C23 C 0.9421(5) 0.2215(2) 0.32547(19) 0.0454(9) Uani 1 1 d . . . . .
C24 C 0.9788(4) 0.3126(2) 0.30927(19) 0.0449(9) Uani 1 1 d . . . . .
C25 C 1.1077(5) 0.3919(2) 0.33502(19) 0.0453(9) Uani 1 1 d . . . . .
C26 C 1.2901(5) 0.4013(2) 0.3677(2) 0.0476(9) Uani 1 1 d . . . . .
C27 C 1.3802(5) 0.3376(3) 0.3748(2) 0.0564(10) Uani 1 1 d . . . . .
H27 H 1.3241 0.2757 0.3589 0.068 Uiso 1 1 calc R U . . .
C28 C 1.5555(5) 0.3676(3) 0.4060(2) 0.0680(12) Uani 1 1 d . . . . .
H28 H 1.6159 0.3252 0.4122 0.082 Uiso 1 1 calc R U . . .
C29 C 1.6413(5) 0.4592(3) 0.4281(2) 0.0654(12) Uani 1 1 d . . . . .
H29 H 1.7584 0.4779 0.4490 0.079 Uiso 1 1 calc R U . . .
C30 C 1.5547(5) 0.5231(3) 0.4192(2) 0.0594(11) Uani 1 1 d . . . . .
H30 H 1.6132 0.5847 0.4334 0.071 Uiso 1 1 calc R U . . .
C31 C 1.3801(5) 0.4947(2) 0.3890(2) 0.0504(10) Uani 1 1 d . . . . .
C32 C 1.2599(5) 0.5463(2) 0.3716(2) 0.0481(9) Uani 1 1 d . . . . .
C33 C 1.0959(5) 0.4850(2) 0.33958(19) 0.0445(9) Uani 1 1 d . . . . .
C34 C 0.9513(5) 0.5167(2) 0.32332(18) 0.0472(9) Uani 1 1 d . . . . .
H34 H 0.8412 0.4767 0.3055 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9786(5) 0.6091(2) 0.33471(19) 0.0468(9) Uani 1 1 d . . . . .
C36 C 1.1445(5) 0.6703(2) 0.3642(2) 0.0514(10) Uani 1 1 d . . . . .
C37 C 1.2844(5) 0.6397(2) 0.3849(2) 0.0555(10) Uani 1 1 d . . . . .
H37 H 1.3917 0.6802 0.4072 0.067 Uiso 1 1 calc R U . . .
C38 C 1.1301(6) 0.7647(3) 0.3694(2) 0.0609(11) Uani 1 1 d . . . . .
C39 C 0.9456(5) 0.7552(3) 0.3392(2) 0.0553(10) Uani 1 1 d . . . . .
C40 C 0.8559(5) 0.6629(3) 0.3194(2) 0.0511(10) Uani 1 1 d . . . . .
C41 C 0.6801(5) 0.6359(3) 0.2924(2) 0.0613(11) Uani 1 1 d . . . . .
H41 H 0.6181 0.5747 0.2798 0.074 Uiso 1 1 calc R U . . .
C42 C 0.5980(6) 0.7029(3) 0.2847(2) 0.0685(12) Uani 1 1 d . . . . .
H42 H 0.4792 0.6857 0.2670 0.082 Uiso 1 1 calc R U . . .
C43 C 0.6881(6) 0.7948(3) 0.3025(3) 0.0756(14) Uani 1 1 d . . . . .
H43 H 0.6308 0.8381 0.2957 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8642(6) 0.8209(3) 0.3307(2) 0.0678(12) Uani 1 1 d . . . . .
H44 H 0.9263 0.8821 0.3437 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6444(5) 0.1049(2) 0.2660(2) 0.0479(9) Uani 1 1 d . . . . .
C46 C 0.5747(5) 0.0681(2) 0.3166(2) 0.0481(9) Uani 1 1 d . . . . .
C47 C 0.4554(5) -0.0167(3) 0.2971(2) 0.0565(11) Uani 1 1 d . . . . .
H47 H 0.4091 -0.0406 0.3310 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4016(5) -0.0675(3) 0.2303(3) 0.0611(12) Uani 1 1 d . . . . .
C49 C 0.4720(5) -0.0305(3) 0.1804(2) 0.0649(12) Uani 1 1 d . . . . .
H49 H 0.4369 -0.0635 0.1347 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5930(5) 0.0539(3) 0.1967(2) 0.0548(10) Uani 1 1 d . . . . .
C51 C 0.6687(6) 0.0889(3) 0.1400(2) 0.0730(13) Uani 1 1 d . . . . .
H51A H 0.6459 0.0395 0.1004 0.109 Uiso 1 1 calc R U . . .
H51B H 0.7913 0.1152 0.1562 0.109 Uiso 1 1 calc R U . . .
H51C H 0.6168 0.1342 0.1274 0.109 Uiso 1 1 calc R U . . .
C52 C 0.6179(6) 0.1196(3) 0.3910(2) 0.0633(11) Uani 1 1 d . . . . .
H52A H 0.6196 0.1818 0.3932 0.095 Uiso 1 1 calc R U . . .
H52B H 0.7294 0.1172 0.4132 0.095 Uiso 1 1 calc R U . . .
H52C H 0.5322 0.0926 0.4139 0.095 Uiso 1 1 calc R U . . .
C53 C 0.2704(6) -0.1599(3) 0.2110(3) 0.0877(16) Uani 1 1 d . . . . .
H53A H 0.2754 -0.1868 0.2501 0.131 Uiso 1 1 calc R U . . .
H53B H 0.2958 -0.1982 0.1735 0.131 Uiso 1 1 calc R U . . .
H53C H 0.1567 -0.1535 0.1973 0.131 Uiso 1 1 calc R U . . .
C54 C 1.0343(4) 0.1805(2) 0.37433(19) 0.0457(9) Uani 1 1 d . . . . .
C55 C 1.0806(5) 0.2249(2) 0.4456(2) 0.0505(10) Uani 1 1 d . . . . .
C56 C 1.1663(5) 0.1855(3) 0.4915(2) 0.0589(11) Uani 1 1 d . . . . .
H56 H 1.1979 0.2145 0.5381 0.071 Uiso 1 1 calc R U . . .
C57 C 1.2067(5) 0.1051(3) 0.4707(2) 0.0584(11) Uani 1 1 d . . . . .
C58 C 1.1555(5) 0.0619(3) 0.4009(2) 0.0543(10) Uani 1 1 d . . . . .
H58 H 1.1800 0.0073 0.3860 0.065 Uiso 1 1 calc R U . . .
C59 C 1.0687(5) 0.0979(2) 0.3527(2) 0.0488(9) Uani 1 1 d . . . . .
C60 C 1.0184(6) 0.0448(3) 0.2779(2) 0.0608(11) Uani 1 1 d . . . . .
H60A H 1.1118 0.0221 0.2666 0.091 Uiso 1 1 calc R U . . .
H60B H 0.9943 0.0840 0.2485 0.091 Uiso 1 1 calc R U . . .
H60C H 0.9172 -0.0052 0.2713 0.091 Uiso 1 1 calc R U . . .
C61 C 1.0340(5) 0.3096(3) 0.4726(2) 0.0615(11) Uani 1 1 d . . . . .
H61A H 1.0353 0.3160 0.5208 0.092 Uiso 1 1 calc R U . . .
H61B H 0.9205 0.3058 0.4479 0.092 Uiso 1 1 calc R U . . .
H61C H 1.1163 0.3612 0.4663 0.092 Uiso 1 1 calc R U . . .
C62 C 1.2983(7) 0.0628(4) 0.5211(3) 0.0855(16) Uani 1 1 d . . . . .
H62A H 1.3973 0.1083 0.5510 0.128 Uiso 1 1 calc R U . . .
H62B H 1.3351 0.0150 0.4963 0.128 Uiso 1 1 calc R U . . .
H62C H 1.2209 0.0383 0.5482 0.128 Uiso 1 1 calc R U . . .
C63 C 0.8118(8) 0.8337(5) 0.0497(3) 0.108(2) Uani 1 1 d . . . . .
H63 H 0.8080 0.7724 0.0258 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C63 1.732(6) . ?
Cl2 C63 1.727(7) . ?
Cl3 C63 1.730(7) . ?
O1 C1 1.220(5) . ?
O2 C38 1.224(5) . ?
C1 C9 1.477(5) . ?
C1 C2 1.489(6) . ?
C2 C7 1.387(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.476(5) . ?
C8 C13 1.379(5) . ?
C8 C9 1.418(5) . ?
C9 C10 1.370(5) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(4) . ?
C11 C14 1.446(5) . ?
C12 C13 1.392(5) . ?
C12 C20 1.481(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C19 1.410(5) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.478(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.479(5) . ?
C21 C24 1.509(4) . ?
C22 C23 1.377(5) . ?
C22 C45 1.473(5) . ?
C23 C54 1.475(4) . ?
C23 C24 1.489(5) . ?
C24 C25 1.362(5) . ?
C25 C33 1.467(5) . ?
C25 C26 1.488(4) . ?
C26 C27 1.388(5) . ?
C26 C31 1.412(5) . ?
C27 C28 1.391(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.453(5) . ?
C32 C37 1.390(5) . ?
C32 C33 1.410(5) . ?
C33 C34 1.404(5) . ?
C34 C35 1.373(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(5) . ?
C35 C40 1.486(5) . ?
C36 C37 1.376(5) . ?
C36 C38 1.492(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.491(6) . ?
C39 C44 1.373(5) . ?
C39 C40 1.395(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.391(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.398(5) . ?
C45 C50 1.414(6) . ?
C46 C47 1.381(5) . ?
C46 C52 1.508(6) . ?
C47 C48 1.371(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.389(6) . ?
C48 C53 1.510(6) . ?
C49 C50 1.385(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.518(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C59 1.394(5) . ?
C54 C55 1.422(5) . ?
C55 C56 1.392(5) . ?
C55 C61 1.495(5) . ?
C56 C57 1.384(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(6) . ?
C57 C62 1.507(5) . ?
C58 C59 1.392(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.518(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9800 . ?

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
O1 C1 C9 127.3(4) . . ?
O1 C1 C2 127.6(4) . . ?
C9 C1 C2 105.0(3) . . ?
C7 C2 C3 121.7(4) . . ?
C7 C2 C1 109.5(3) . . ?
C3 C2 C1 128.7(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 C8 131.9(4) . . ?
C2 C7 C8 108.6(3) . . ?
C13 C8 C9 120.3(3) . . ?
C13 C8 C7 131.8(3) . . ?
C9 C8 C7 107.8(3) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 C1 128.9(3) . . ?
C8 C9 C1 109.0(3) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 C14 130.0(3) . . ?
C12 C11 C14 109.1(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C20 131.8(3) . . ?
C11 C12 C20 107.5(3) . . ?
C8 C13 C12 118.4(3) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C19 120.9(4) . . ?
C15 C14 C11 130.4(3) . . ?
C19 C14 C11 108.7(3) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 122.1(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 119.3(3) . . ?
C18 C19 C20 131.9(3) . . ?
C14 C19 C20 108.6(3) . . ?
C21 C20 C19 126.4(3) . . ?
C21 C20 C12 127.6(3) . . ?
C19 C20 C12 106.0(3) . . ?
C20 C21 C22 134.4(3) . . ?
C20 C21 C24 137.4(3) . . ?
C22 C21 C24 88.0(3) . . ?
C23 C22 C45 131.1(3) . . ?
C23 C22 C21 92.4(3) . . ?
C45 C22 C21 136.2(3) . . ?
C22 C23 C54 132.6(3) . . ?
C22 C23 C24 92.7(3) . . ?
C54 C23 C24 134.2(3) . . ?
C25 C24 C23 134.3(3) . . ?
C25 C24 C21 138.0(3) . . ?
C23 C24 C21 86.9(3) . . ?
C24 C25 C33 128.0(3) . . ?
C24 C25 C26 126.3(3) . . ?
C33 C25 C26 105.6(3) . . ?
C27 C26 C31 119.4(3) . . ?
C27 C26 C25 132.1(3) . . ?
C31 C26 C25 108.3(3) . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 C32 130.9(4) . . ?
C26 C31 C32 108.4(3) . . ?
C37 C32 C33 121.0(3) . . ?
C37 C32 C31 130.1(3) . . ?
C33 C32 C31 108.8(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 C25 130.2(3) . . ?
C32 C33 C25 108.8(3) . . ?
C35 C34 C33 117.5(3) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 121.5(3) . . ?
C34 C35 C40 130.3(3) . . ?
C36 C35 C40 108.2(3) . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 C38 130.6(4) . . ?
C35 C36 C38 108.1(3) . . ?
C36 C37 C32 117.8(3) . . ?
C36 C37 H37 121.1 . . ?
C32 C37 H37 121.1 . . ?
O2 C38 C39 127.2(4) . . ?
O2 C38 C36 126.7(4) . . ?
C39 C38 C36 106.1(3) . . ?
C44 C39 C40 121.7(4) . . ?
C44 C39 C38 129.9(4) . . ?
C40 C39 C38 108.4(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 C35 131.0(4) . . ?
C39 C40 C35 109.0(3) . . ?
C40 C41 C42 118.1(4) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C39 C44 C43 119.0(4) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C50 119.2(3) . . ?
C46 C45 C22 121.1(3) . . ?
C50 C45 C22 119.7(4) . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 C52 118.7(4) . . ?
C45 C46 C52 122.3(3) . . ?
C48 C47 C46 123.4(4) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C48 C49 117.4(4) . . ?
C47 C48 C53 121.8(5) . . ?
C49 C48 C53 120.8(4) . . ?
C50 C49 C48 122.0(4) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C45 119.2(4) . . ?
C49 C50 C51 119.2(4) . . ?
C45 C50 C51 121.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 119.9(3) . . ?
C59 C54 C23 121.6(3) . . ?
C55 C54 C23 118.4(3) . . ?
C56 C55 C54 118.1(3) . . ?
C56 C55 C61 119.6(4) . . ?
C54 C55 C61 122.2(3) . . ?
C57 C56 C55 122.8(4) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C58 117.7(3) . . ?
C56 C57 C62 122.2(4) . . ?
C58 C57 C62 120.1(4) . . ?
C57 C58 C59 122.1(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C54 119.3(4) . . ?
C58 C59 C60 117.6(3) . . ?
C54 C59 C60 123.1(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl2 C63 Cl3 111.4(4) . . ?
Cl2 C63 Cl1 111.4(4) . . ?
Cl3 C63 Cl1 111.8(4) . . ?
Cl2 C63 H63 107.3 . . ?
Cl3 C63 H63 107.3 . . ?
Cl1 C63 H63 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 175.3(5) . . . . ?
C9 C1 C2 C7 -2.3(5) . . . . ?
O1 C1 C2 C3 -5.7(8) . . . . ?
C9 C1 C2 C3 176.6(4) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C3 C4 C5 C6 2.5(8) . . . . ?
C4 C5 C6 C7 -0.9(7) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C5 C6 C7 C8 177.1(4) . . . . ?
C3 C2 C7 C6 1.4(6) . . . . ?
C1 C2 C7 C6 -179.6(4) . . . . ?
C3 C2 C7 C8 -177.1(4) . . . . ?
C1 C2 C7 C8 2.0(5) . . . . ?
C6 C7 C8 C13 -0.5(8) . . . . ?
C2 C7 C8 C13 177.7(4) . . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C2 C7 C8 C9 -0.8(5) . . . . ?
C13 C8 C9 C10 -2.7(6) . . . . ?
C7 C8 C9 C10 175.9(4) . . . . ?
C13 C8 C9 C1 -179.4(4) . . . . ?
C7 C8 C9 C1 -0.7(4) . . . . ?
O1 C1 C9 C10 7.8(8) . . . . ?
C2 C1 C9 C10 -174.5(4) . . . . ?
O1 C1 C9 C8 -175.8(4) . . . . ?
C2 C1 C9 C8 1.8(4) . . . . ?
C8 C9 C10 C11 3.3(6) . . . . ?
C1 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C9 C10 C11 C14 -177.0(4) . . . . ?
C10 C11 C12 C13 -4.4(6) . . . . ?
C14 C11 C12 C13 173.3(3) . . . . ?
C10 C11 C12 C20 -178.8(3) . . . . ?
C14 C11 C12 C20 -1.1(4) . . . . ?
C9 C8 C13 C12 -1.5(6) . . . . ?
C7 C8 C13 C12 -179.8(4) . . . . ?
C11 C12 C13 C8 4.9(5) . . . . ?
C20 C12 C13 C8 177.8(4) . . . . ?
C10 C11 C14 C15 -5.1(7) . . . . ?
C12 C11 C14 C15 177.5(4) . . . . ?
C10 C11 C14 C19 176.3(4) . . . . ?
C12 C11 C14 C19 -1.1(4) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C11 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C17 C18 C19 C14 1.3(6) . . . . ?
C17 C18 C19 C20 175.6(4) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
C11 C14 C19 C18 178.4(4) . . . . ?
C15 C14 C19 C20 -175.8(4) . . . . ?
C11 C14 C19 C20 2.9(4) . . . . ?
C18 C19 C20 C21 2.2(7) . . . . ?
C14 C19 C20 C21 176.9(4) . . . . ?
C18 C19 C20 C12 -178.2(4) . . . . ?
C14 C19 C20 C12 -3.5(4) . . . . ?
C13 C12 C20 C21 8.8(7) . . . . ?
C11 C12 C20 C21 -177.7(4) . . . . ?
C13 C12 C20 C19 -170.7(4) . . . . ?
C11 C12 C20 C19 2.8(4) . . . . ?
C19 C20 C21 C22 26.4(7) . . . . ?
C12 C20 C21 C22 -153.0(4) . . . . ?
C19 C20 C21 C24 -160.0(4) . . . . ?
C12 C20 C21 C24 20.6(7) . . . . ?
C20 C21 C22 C23 174.3(4) . . . . ?
C24 C21 C22 C23 -1.4(3) . . . . ?
C20 C21 C22 C45 0.1(8) . . . . ?
C24 C21 C22 C45 -175.6(5) . . . . ?
C45 C22 C23 C54 -11.6(8) . . . . ?
C21 C22 C23 C54 173.8(4) . . . . ?
C45 C22 C23 C24 176.1(4) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C25 169.8(5) . . . . ?
C54 C23 C24 C25 -2.4(8) . . . . ?
C22 C23 C24 C21 -1.4(3) . . . . ?
C54 C23 C24 C21 -173.6(4) . . . . ?
C20 C21 C24 C25 15.3(9) . . . . ?
C22 C21 C24 C25 -169.2(5) . . . . ?
C20 C21 C24 C23 -174.1(5) . . . . ?
C22 C21 C24 C23 1.3(3) . . . . ?
C23 C24 C25 C33 -148.5(4) . . . . ?
C21 C24 C25 C33 18.3(8) . . . . ?
C23 C24 C25 C26 28.4(7) . . . . ?
C21 C24 C25 C26 -164.9(4) . . . . ?
C24 C25 C26 C27 7.1(7) . . . . ?
C33 C25 C26 C27 -175.5(4) . . . . ?
C24 C25 C26 C31 -178.4(4) . . . . ?
C33 C25 C26 C31 -0.9(4) . . . . ?
C31 C26 C27 C28 3.2(7) . . . . ?
C25 C26 C27 C28 177.3(4) . . . . ?
C26 C27 C28 C29 -1.9(7) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 C26 0.4(7) . . . . ?
C29 C30 C31 C32 -177.7(4) . . . . ?
C27 C26 C31 C30 -2.6(7) . . . . ?
C25 C26 C31 C30 -177.9(4) . . . . ?
C27 C26 C31 C32 176.0(4) . . . . ?
C25 C26 C31 C32 0.6(5) . . . . ?
C30 C31 C32 C37 -5.1(8) . . . . ?
C26 C31 C32 C37 176.5(4) . . . . ?
C30 C31 C32 C33 178.3(4) . . . . ?
C26 C31 C32 C33 0.0(5) . . . . ?
C37 C32 C33 C34 -3.0(6) . . . . ?
C31 C32 C33 C34 173.9(4) . . . . ?
C37 C32 C33 C25 -177.5(4) . . . . ?
C31 C32 C33 C25 -0.6(5) . . . . ?
C24 C25 C33 C34 4.5(7) . . . . ?
C26 C25 C33 C34 -172.8(4) . . . . ?
C24 C25 C33 C32 178.3(4) . . . . ?
C26 C25 C33 C32 0.9(4) . . . . ?
C32 C33 C34 C35 5.0(6) . . . . ?
C25 C33 C34 C35 178.2(4) . . . . ?
C33 C34 C35 C36 -2.4(6) . . . . ?
C33 C34 C35 C40 176.2(4) . . . . ?
C34 C35 C36 C37 -2.4(6) . . . . ?
C40 C35 C36 C37 178.7(4) . . . . ?
C34 C35 C36 C38 179.9(4) . . . . ?
C40 C35 C36 C38 1.0(5) . . . . ?
C35 C36 C37 C32 4.5(7) . . . . ?
C38 C36 C37 C32 -178.4(4) . . . . ?
C33 C32 C37 C36 -1.8(6) . . . . ?
C31 C32 C37 C36 -178.0(4) . . . . ?
C37 C36 C38 O2 1.3(8) . . . . ?
C35 C36 C38 O2 178.7(5) . . . . ?
C37 C36 C38 C39 -179.0(5) . . . . ?
C35 C36 C38 C39 -1.6(5) . . . . ?
O2 C38 C39 C44 0.4(9) . . . . ?
C36 C38 C39 C44 -179.3(5) . . . . ?
O2 C38 C39 C40 -178.7(5) . . . . ?
C36 C38 C39 C40 1.7(5) . . . . ?
C44 C39 C40 C41 -1.8(7) . . . . ?
C38 C39 C40 C41 177.3(4) . . . . ?
C44 C39 C40 C35 179.7(4) . . . . ?
C38 C39 C40 C35 -1.1(5) . . . . ?
C34 C35 C40 C41 3.1(8) . . . . ?
C36 C35 C40 C41 -178.1(4) . . . . ?
C34 C35 C40 C39 -178.7(4) . . . . ?
C36 C35 C40 C39 0.1(5) . . . . ?
C39 C40 C41 C42 1.1(7) . . . . ?
C35 C40 C41 C42 179.1(4) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C41 C42 C43 C44 -1.8(8) . . . . ?
C40 C39 C44 C43 0.7(7) . . . . ?
C38 C39 C44 C43 -178.3(5) . . . . ?
C42 C43 C44 C39 1.0(8) . . . . ?
C23 C22 C45 C46 61.7(6) . . . . ?
C21 C22 C45 C46 -126.1(5) . . . . ?
C23 C22 C45 C50 -114.6(5) . . . . ?
C21 C22 C45 C50 57.6(6) . . . . ?
C50 C45 C46 C47 -1.0(5) . . . . ?
C22 C45 C46 C47 -177.3(3) . . . . ?
C50 C45 C46 C52 -177.6(3) . . . . ?
C22 C45 C46 C52 6.0(5) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C52 C46 C47 C48 177.2(3) . . . . ?
C46 C47 C48 C49 -0.1(6) . . . . ?
C46 C47 C48 C53 -179.9(4) . . . . ?
C47 C48 C49 C50 0.5(6) . . . . ?
C53 C48 C49 C50 -179.8(4) . . . . ?
C48 C49 C50 C45 -1.1(6) . . . . ?
C48 C49 C50 C51 178.1(4) . . . . ?
C46 C45 C50 C49 1.3(5) . . . . ?
C22 C45 C50 C49 177.7(3) . . . . ?
C46 C45 C50 C51 -177.9(3) . . . . ?
C22 C45 C50 C51 -1.5(5) . . . . ?
C22 C23 C54 C59 62.9(6) . . . . ?
C24 C23 C54 C59 -127.8(4) . . . . ?
C22 C23 C54 C55 -113.9(5) . . . . ?
C24 C23 C54 C55 55.4(6) . . . . ?
C59 C54 C55 C56 2.7(6) . . . . ?
C23 C54 C55 C56 179.5(4) . . . . ?
C59 C54 C55 C61 -174.9(4) . . . . ?
C23 C54 C55 C61 2.0(6) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C61 C55 C56 C57 177.0(4) . . . . ?
C55 C56 C57 C58 -1.2(7) . . . . ?
C55 C56 C57 C62 -179.5(4) . . . . ?
C56 C57 C58 C59 0.9(6) . . . . ?
C62 C57 C58 C59 179.2(4) . . . . ?
C57 C58 C59 C54 1.2(6) . . . . ?
C57 C58 C59 C60 -179.8(4) . . . . ?
C55 C54 C59 C58 -3.0(6) . . . . ?
C23 C54 C59 C58 -179.7(4) . . . . ?
C55 C54 C59 C60 178.0(4) . . . . ?
C23 C54 C59 C60 1.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C63 H63 O1 0.98 2.50 3.385(8) 150.3 .
C63 H63 O1 0.98 2.50 3.385(8) 150.3 .

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mjl18043_0m
_database_code_depnum_ccdc_archive 'CCDC 1855033'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DIF
_chemical_formula_moiety         'C80 H64 O'
_chemical_formula_sum            'C80 H64 O'
_chemical_formula_weight         1041.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9589(5)
_cell_length_b                   17.5568(4)
_cell_length_c                   20.8566(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6942.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      3.510
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1330 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.7078. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.982
_diffrn_reflns_theta_min         3.508
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5387
_reflns_number_total             6602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00144(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+3.9760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C27(H27), C34(H34), C36(H36)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.500000 0.28291(10) 0.250000 0.0397(4) Uani 1 2 d S T P . .
C1 C 0.48732(9) 0.40387(10) 0.28243(8) 0.0347(4) Uani 1 1 d . . . . .
C2 C 0.48022(10) 0.32872(11) 0.30063(9) 0.0377(4) Uani 1 1 d . . . . .
C3 C 0.46189(10) 0.28626(11) 0.35737(9) 0.0373(4) Uani 1 1 d . . . . .
C4 C 0.42191(10) 0.30821(10) 0.41045(8) 0.0378(4) Uani 1 1 d . . . . .
C5 C 0.38282(9) 0.37618(11) 0.42485(9) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.381244 0.417228 0.395205 0.045 Uiso 1 1 calc R . . . .
C6 C 0.34816(10) 0.38055(11) 0.48172(9) 0.0396(4) Uani 1 1 d . . . . .
C7 C 0.30481(10) 0.44129(11) 0.51001(9) 0.0417(4) Uani 1 1 d . . . . .
C8 C 0.28658(11) 0.51321(12) 0.48893(11) 0.0488(5) Uani 1 1 d . . . . .
H8 H 0.302193 0.531217 0.448391 0.059 Uiso 1 1 calc R . . . .
C9 C 0.24486(13) 0.55885(14) 0.52824(11) 0.0589(6) Uani 1 1 d . . . . .
H9 H 0.231550 0.608230 0.514084 0.071 Uiso 1 1 calc R . . . .
C10 C 0.22241(13) 0.53317(15) 0.58788(12) 0.0633(6) Uani 1 1 d . . . . .
H10 H 0.194786 0.565597 0.614319 0.076 Uiso 1 1 calc R . . . .
C11 C 0.23985(12) 0.46084(14) 0.60924(11) 0.0555(6) Uani 1 1 d . . . . .
H11 H 0.223694 0.443168 0.649709 0.067 Uiso 1 1 calc R . . . .
C12 C 0.28125(10) 0.41469(12) 0.57060(10) 0.0464(5) Uani 1 1 d . . . . .
C13 C 0.30854(11) 0.33784(12) 0.58071(9) 0.0450(5) Uani 1 1 d . . . . .
C14 C 0.34860(10) 0.31835(11) 0.52778(9) 0.0416(4) Uani 1 1 d . . . . .
C15 C 0.38573(11) 0.24989(11) 0.51326(9) 0.0437(5) Uani 1 1 d . . . . .
H15 H 0.386210 0.208424 0.542525 0.052 Uiso 1 1 calc R . . . .
C16 C 0.42042(10) 0.24566(11) 0.45640(9) 0.0411(4) Uani 1 1 d . . . . .
C17 C 0.46104(11) 0.18329(11) 0.42862(9) 0.0458(5) Uani 1 1 d . . . . .
C18 C 0.47547(14) 0.11138(13) 0.45217(12) 0.0631(6) Uani 1 1 d . . . . .
H18 H 0.457685 0.095771 0.492670 0.076 Uiso 1 1 calc R . . . .
C19 C 0.51622(16) 0.06265(14) 0.41574(12) 0.0703(7) Uani 1 1 d . . . . .
H19 H 0.526136 0.012873 0.431162 0.084 Uiso 1 1 calc R . . . .
C20 C 0.54283(14) 0.08554(13) 0.35688(12) 0.0598(6) Uani 1 1 d . . . . .
H20 H 0.571476 0.051603 0.332782 0.072 Uiso 1 1 calc R . . . .
C21 C 0.52813(11) 0.15730(12) 0.33284(10) 0.0476(5) Uani 1 1 d . . . . .
H21 H 0.546438 0.172498 0.292423 0.057 Uiso 1 1 calc R . . . .
C22 C 0.48635(10) 0.20700(11) 0.36830(9) 0.0411(4) Uani 1 1 d . . . . .
C23 C 0.47246(9) 0.47236(10) 0.32243(8) 0.0352(4) Uani 1 1 d . . . . .
C24 C 0.41706(10) 0.52176(11) 0.30509(9) 0.0395(4) Uani 1 1 d . . . . .
C25 C 0.40333(11) 0.58489(11) 0.34360(10) 0.0463(5) Uani 1 1 d . . . . .
H25 H 0.366431 0.618591 0.331579 0.056 Uiso 1 1 calc R . . . .
C26 C 0.44155(12) 0.60044(11) 0.39893(10) 0.0481(5) Uani 1 1 d . . . . .
C27 C 0.49427(12) 0.54994(11) 0.41562(9) 0.0459(5) Uani 1 1 d . . . . .
H27 H 0.520024 0.558842 0.453966 0.055 Uiso 1 1 calc R . . . .
C28 C 0.51129(10) 0.48655(11) 0.37864(9) 0.0383(4) Uani 1 1 d . . . . .
C29 C 0.56947(11) 0.43490(13) 0.40079(10) 0.0477(5) Uani 1 1 d . . . . .
H29A H 0.549253 0.391760 0.424263 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.601435 0.463184 0.429014 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.595711 0.416043 0.363549 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.42475(16) 0.66990(13) 0.43884(12) 0.0687(7) Uani 1 1 d . . . . .
H30A H 0.412127 0.712328 0.410540 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.466127 0.683866 0.464430 0.103 Uiso 1 1 calc GR . . . .
H30C H 0.385096 0.658581 0.467433 0.103 Uiso 1 1 calc GR . . . .
C31 C 0.36997(11) 0.50756(14) 0.24827(10) 0.0510(5) Uani 1 1 d . . . . .
H31A H 0.393003 0.526335 0.209285 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.325103 0.534315 0.254372 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.361130 0.452784 0.244138 0.077 Uiso 1 1 calc GR . . . .
C32 C 0.29305(11) 0.28976(12) 0.63757(10) 0.0481(5) Uani 1 1 d . . . . .
C33 C 0.34381(13) 0.27802(13) 0.68556(10) 0.0533(5) Uani 1 1 d . . . . .
C34 C 0.32439(15) 0.23586(15) 0.73927(11) 0.0663(7) Uani 1 1 d . . . . .
H34 H 0.357865 0.228522 0.772596 0.080 Uiso 1 1 calc R . . . .
C35 C 0.25771(17) 0.20422(16) 0.74565(13) 0.0731(8) Uani 1 1 d . . . . .
C36 C 0.20992(15) 0.21435(15) 0.69704(13) 0.0716(8) Uani 1 1 d . . . . .
H36 H 0.164504 0.191926 0.700811 0.086 Uiso 1 1 calc R . . . .
C37 C 0.22576(12) 0.25638(14) 0.64242(11) 0.0575(6) Uani 1 1 d . . . . .
C38 C 0.17302(14) 0.26376(16) 0.58828(13) 0.0714(7) Uani 1 1 d . . . . .
H38A H 0.155222 0.316131 0.586667 0.107 Uiso 1 1 calc GR . . . .
H38B H 0.133644 0.228648 0.595587 0.107 Uiso 1 1 calc GR . . . .
H38C H 0.196037 0.251276 0.547546 0.107 Uiso 1 1 calc GR . . . .
C39 C 0.2385(2) 0.1594(2) 0.80567(15) 0.1082(12) Uani 1 1 d . . . . .
H39A H 0.263957 0.110843 0.805750 0.162 Uiso 1 1 calc GR . . . .
H39B H 0.187615 0.149731 0.806143 0.162 Uiso 1 1 calc GR . . . .
H39C H 0.251624 0.188896 0.843761 0.162 Uiso 1 1 calc GR . . . .
C40 C 0.41758(13) 0.30908(15) 0.67956(12) 0.0633(6) Uani 1 1 d . . . . .
H40A H 0.447195 0.272225 0.656739 0.095 Uiso 1 1 calc GR . . . .
H40B H 0.437092 0.318109 0.722400 0.095 Uiso 1 1 calc GR . . . .
H40C H 0.416441 0.357101 0.655633 0.095 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.379(2) . ?
O1 C2 1.379(2) 3_655 ?
C1 C1 1.436(4) 3_655 ?
C1 C2 1.380(3) . ?
C1 C23 1.490(2) . ?
C2 C3 1.441(3) . ?
C3 C4 1.396(3) . ?
C3 C22 1.484(3) . ?
C4 C5 1.437(3) . ?
C4 C16 1.458(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(3) . ?
C6 C7 1.470(3) . ?
C6 C14 1.454(3) . ?
C7 C8 1.381(3) . ?
C7 C12 1.419(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.460(3) . ?
C13 C14 1.383(3) . ?
C13 C32 1.485(3) . ?
C14 C15 1.426(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(3) . ?
C16 C17 1.459(3) . ?
C17 C18 1.382(3) . ?
C17 C22 1.409(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C23 C24 1.409(3) . ?
C23 C28 1.407(3) . ?
C24 C25 1.393(3) . ?
C24 C31 1.504(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 C27 1.381(3) . ?
C26 C30 1.510(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 C29 1.501(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.404(3) . ?
C32 C37 1.408(3) . ?
C33 C34 1.392(3) . ?
C33 C40 1.506(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 C36 1.371(4) . ?
C35 C39 1.522(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.514(4) . ?
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 . ?

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 C2 108.66(19) . 3_655 ?
C1 C1 C23 126.21(9) 3_655 . ?
C2 C1 C1 106.97(10) . 3_655 ?
C2 C1 C23 126.82(16) . . ?
O1 C2 C1 108.70(16) . . ?
O1 C2 C3 113.12(16) . . ?
C1 C2 C3 138.08(17) . . ?
C2 C3 C22 122.38(17) . . ?
C4 C3 C2 129.75(17) . . ?
C4 C3 C22 107.86(16) . . ?
C3 C4 C5 132.47(17) . . ?
C3 C4 C16 108.90(17) . . ?
C5 C4 C16 118.58(16) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.62(17) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C7 131.45(18) . . ?
C5 C6 C14 122.12(18) . . ?
C14 C6 C7 106.43(16) . . ?
C8 C7 C6 132.49(18) . . ?
C8 C7 C12 120.37(19) . . ?
C12 C7 C6 107.13(17) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(2) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C13 108.73(17) . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 C13 131.0(2) . . ?
C12 C13 C32 124.78(18) . . ?
C14 C13 C12 107.92(17) . . ?
C14 C13 C32 127.3(2) . . ?
C13 C14 C6 109.78(18) . . ?
C13 C14 C15 130.49(19) . . ?
C15 C14 C6 119.71(17) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.08(18) . . ?
C16 C15 H15 121.0 . . ?
C4 C16 C17 107.10(16) . . ?
C15 C16 C4 122.84(18) . . ?
C15 C16 C17 130.06(18) . . ?
C18 C17 C16 130.5(2) . . ?
C18 C17 C22 121.3(2) . . ?
C22 C17 C16 108.22(17) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C3 107.91(17) . . ?
C21 C22 C3 133.18(18) . . ?
C21 C22 C17 118.88(18) . . ?
C24 C23 C1 119.59(16) . . ?
C28 C23 C1 120.69(16) . . ?
C28 C23 C24 119.67(17) . . ?
C23 C24 C31 122.85(17) . . ?
C25 C24 C23 118.73(18) . . ?
C25 C24 C31 118.36(18) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.52(19) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C30 120.4(2) . . ?
C27 C26 C25 117.43(18) . . ?
C27 C26 C30 122.2(2) . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.79(19) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C29 122.29(17) . . ?
C27 C28 C23 118.82(18) . . ?
C27 C28 C29 118.88(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C13 121.16(18) . . ?
C33 C32 C37 120.6(2) . . ?
C37 C32 C13 118.2(2) . . ?
C32 C33 C40 121.61(19) . . ?
C34 C33 C32 118.1(2) . . ?
C34 C33 C40 120.3(2) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C39 120.2(3) . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 C39 121.1(3) . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.1(2) . . ?
C37 C36 H36 118.9 . . ?
C32 C37 C38 120.6(2) . . ?
C36 C37 C32 118.4(2) . . ?
C36 C37 C38 120.9(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.612 -0.527 0.250 961.1 225.6 ?
2 -0.256 -0.560 0.750 961.1 225.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_dd18160_0m
_database_code_depnum_ccdc_archive 'CCDC 1855032'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H42 O2'
_chemical_formula_weight         818.95

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'

_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                   12.7002(4)
_cell_length_b                   16.2234(6)
_cell_length_c                   16.3308(6)
_cell_angle_alpha                116.4440(10)
_cell_angle_beta                 98.0640(10)
_cell_angle_gamma                105.7650(10)
_cell_volume                     2762.93(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7865
_cell_measurement_theta_min      4.769
_cell_measurement_theta_max      46.538

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44560
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9703
_reflns_number_gt                5850
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1620P)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     SHELXL
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9703
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2639
_refine_ls_wR_factor_gt          0.2329
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.059 0.500 0.014 852 129 ' '
_platon_squeeze_details          
;
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.00662(18) 0.56894(18) 0.64582(17) 0.0945(7) Uani 1 1 d . . . . .
O2 O 0.1968(3) 0.2759(3) 0.90570(18) 0.1257(10) Uani 1 1 d . . . . .
C1 C 0.9131(2) 0.5271(2) 0.6483(2) 0.0672(8) Uani 1 1 d . . . . .
C2 C 0.8707(2) 0.5561(2) 0.7331(2) 0.0673(7) Uani 1 1 d . . . . .
C3 C 0.9252(3) 0.6333(3) 0.8264(2) 0.0898(10) Uani 1 1 d . . . . .
H3 H 0.9997 0.6778 0.8443 0.108 Uiso 1 1 calc R U . . .
C4 C 0.8657(4) 0.6424(3) 0.8924(3) 0.1029(12) Uani 1 1 d . . . . .
H4 H 0.9011 0.6937 0.9558 0.123 Uiso 1 1 calc R U . . .
C5 C 0.7551(3) 0.5772(3) 0.8666(2) 0.0965(11) Uani 1 1 d . . . . .
H5 H 0.7167 0.5853 0.9124 0.116 Uiso 1 1 calc R U . . .
C6 C 0.7005(3) 0.4995(3) 0.7726(2) 0.0794(9) Uani 1 1 d . . . . .
H6 H 0.6262 0.4549 0.7552 0.095 Uiso 1 1 calc R U . . .
C7 C 0.7585(2) 0.4895(2) 0.70536(19) 0.0622(7) Uani 1 1 d . . . . .
C8 C 0.7241(2) 0.4161(2) 0.60173(18) 0.0558(6) Uani 1 1 d . . . . .
C9 C 0.8170(2) 0.4388(2) 0.5673(2) 0.0587(7) Uani 1 1 d . . . . .
C10 C 0.8098(2) 0.3836(2) 0.4719(2) 0.0623(7) Uani 1 1 d . . . . .
H10 H 0.8706 0.3997 0.4490 0.075 Uiso 1 1 calc R U . . .
C11 C 0.7082(2) 0.3034(2) 0.41193(18) 0.0592(7) Uani 1 1 d . . . . .
C12 C 0.6155(2) 0.2783(2) 0.44667(18) 0.0584(7) Uani 1 1 d . . . . .
C13 C 0.6233(2) 0.3373(2) 0.54253(18) 0.0579(7) Uani 1 1 d . . . . .
H13 H 0.5617 0.3234 0.5655 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6733(2) 0.2326(3) 0.3083(2) 0.0712(8) Uani 1 1 d . . . . .
C15 C 0.7348(3) 0.2216(3) 0.2436(2) 0.0971(12) Uani 1 1 d . . . . .
H15 H 0.8079 0.2681 0.2615 0.116 Uiso 1 1 calc R U . . .
C16 C 0.6864(4) 0.1411(5) 0.1528(3) 0.138(2) Uani 1 1 d . . . . .
H16 H 0.7266 0.1335 0.1082 0.166 Uiso 1 1 calc R U . . .
C17 C 0.5759(4) 0.0690(5) 0.1256(3) 0.151(2) Uani 1 1 d . . . . .
H17 H 0.5464 0.0121 0.0651 0.181 Uiso 1 1 calc R U . . .
C18 C 0.5115(3) 0.0833(4) 0.1895(2) 0.1168(15) Uani 1 1 d . . . . .
H18 H 0.4372 0.0383 0.1713 0.140 Uiso 1 1 calc R U . . .
C19 C 0.5606(3) 0.1660(3) 0.2804(2) 0.0779(9) Uani 1 1 d . . . . .
C20 C 0.5178(2) 0.1948(2) 0.36492(19) 0.0651(7) Uani 1 1 d . . . . .
C21 C 0.4072(2) 0.1579(2) 0.36468(18) 0.0609(7) Uani 1 1 d . . . . .
C22 C 0.2927(2) 0.1180(2) 0.29451(18) 0.0618(7) Uani 1 1 d . . . . .
C23 C 0.2392(2) 0.13024(19) 0.36367(18) 0.0565(6) Uani 1 1 d . . . . .
C24 C 0.3481(2) 0.16274(19) 0.43813(18) 0.0553(6) Uani 1 1 d . . . . .
C25 C 0.3763(2) 0.17407(19) 0.52686(18) 0.0556(7) Uani 1 1 d . . . . .
C26 C 0.4750(2) 0.1597(2) 0.57088(19) 0.0593(7) Uani 1 1 d . . . . .
C27 C 0.5587(2) 0.1289(2) 0.5346(2) 0.0715(8) Uani 1 1 d . . . . .
H27 H 0.5630 0.1188 0.4747 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6359(3) 0.1136(3) 0.5901(3) 0.0906(10) Uani 1 1 d . . . . .
H28 H 0.6936 0.0946 0.5676 0.109 Uiso 1 1 calc R U . . .
C29 C 0.6288(3) 0.1258(3) 0.6776(3) 0.1071(13) Uani 1 1 d . . . . .
H29 H 0.6820 0.1157 0.7136 0.128 Uiso 1 1 calc R U . . .
C30 C 0.5447(3) 0.1527(3) 0.7124(3) 0.0997(12) Uani 1 1 d . . . . .
H30 H 0.5388 0.1588 0.7708 0.120 Uiso 1 1 calc R U . . .
C31 C 0.4678(2) 0.1709(2) 0.6598(2) 0.0705(8) Uani 1 1 d . . . . .
C32 C 0.3690(2) 0.1962(2) 0.67775(19) 0.0638(7) Uani 1 1 d . . . . .
C33 C 0.3118(2) 0.19638(19) 0.59720(17) 0.0547(6) Uani 1 1 d . . . . .
C34 C 0.2174(2) 0.22481(19) 0.59800(18) 0.0584(7) Uani 1 1 d . . . . .
H34 H 0.1813 0.2277 0.5462 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1787(2) 0.2486(2) 0.67734(19) 0.0621(7) Uani 1 1 d . . . . .
C36 C 0.2347(3) 0.2444(2) 0.7552(2) 0.0712(8) Uani 1 1 d . . . . .
C37 C 0.3297(3) 0.2195(3) 0.7568(2) 0.0782(9) Uani 1 1 d . . . . .
H37 H 0.3664 0.2183 0.8095 0.094 Uiso 1 1 calc R U . . .
C38 C 0.0822(3) 0.2790(2) 0.6987(2) 0.0677(8) Uani 1 1 d . . . . .
C39 C 0.0002(3) 0.2892(3) 0.6439(3) 0.0823(9) Uani 1 1 d . . . . .
H39 H 0.0006 0.2784 0.5831 0.099 Uiso 1 1 calc R U . . .
C40 C -0.0844(3) 0.3166(3) 0.6834(3) 0.1006(12) Uani 1 1 d . . . . .
H40 H -0.1416 0.3233 0.6473 0.121 Uiso 1 1 calc R U . . .
C41 C -0.0858(4) 0.3339(3) 0.7733(4) 0.1152(14) Uani 1 1 d . . . . .
H41 H -0.1424 0.3534 0.7976 0.138 Uiso 1 1 calc R U . . .
C42 C -0.0032(4) 0.3226(3) 0.8280(3) 0.1035(12) Uani 1 1 d . . . . .
H42 H -0.0034 0.3341 0.8891 0.124 Uiso 1 1 calc R U . . .
C43 C 0.0795(3) 0.2937(2) 0.7894(2) 0.0809(9) Uani 1 1 d . . . . .
C44 C 0.1745(3) 0.2729(3) 0.8295(2) 0.0865(10) Uani 1 1 d . . . . .
C45 C 0.2514(2) 0.0889(2) 0.1924(2) 0.0683(8) Uani 1 1 d . . . . .
C46 C 0.2857(3) 0.1599(3) 0.1648(2) 0.0826(9) Uani 1 1 d . . . . .
C47 C 0.2436(3) 0.1321(4) 0.0686(3) 0.1009(12) Uani 1 1 d . . . . .
H47 H 0.2658 0.1793 0.0502 0.121 Uiso 1 1 calc R U . . .
C48 C 0.1697(4) 0.0362(4) 0.0000(3) 0.1006(13) Uani 1 1 d . . . . .
C49 C 0.1368(3) -0.0326(3) 0.0286(2) 0.0916(11) Uani 1 1 d . . . . .
H49 H 0.0870 -0.0972 -0.0168 0.110 Uiso 1 1 calc R U . . .
C50 C 0.1761(3) -0.0077(3) 0.1237(2) 0.0760(9) Uani 1 1 d . . . . .
C51 C 0.1373(4) -0.0876(3) 0.1493(3) 0.1030(12) Uani 1 1 d . . . . .
H51A H 0.0946 -0.1505 0.0918 0.155 Uiso 1 1 calc R U . . .
H51B H 0.0895 -0.0718 0.1900 0.155 Uiso 1 1 calc R U . . .
H51C H 0.2032 -0.0910 0.1825 0.155 Uiso 1 1 calc R U . . .
C52 C 0.3650(3) 0.2650(3) 0.2352(3) 0.1067(12) Uani 1 1 d . . . . .
H52A H 0.4406 0.2743 0.2287 0.160 Uiso 1 1 calc R U . . .
H52B H 0.3674 0.2789 0.2992 0.160 Uiso 1 1 calc R U . . .
H52C H 0.3377 0.3094 0.2229 0.160 Uiso 1 1 calc R U . . .
C53 C 0.1257(5) 0.0094(5) -0.1038(3) 0.155(2) Uani 1 1 d . . . . .
H53A H 0.1821 -0.0047 -0.1356 0.233 Uiso 1 1 calc R U . . .
H53B H 0.1119 0.0641 -0.1052 0.233 Uiso 1 1 calc R U . . .
H53C H 0.0555 -0.0482 -0.1360 0.233 Uiso 1 1 calc R U . . .
C54 C 0.1186(2) 0.1123(2) 0.36453(18) 0.0551(6) Uani 1 1 d . . . . .
C55 C 0.0649(2) 0.1738(2) 0.3536(2) 0.0636(7) Uani 1 1 d . . . . .
C56 C -0.0458(2) 0.1575(2) 0.3588(2) 0.0727(8) Uani 1 1 d . . . . .
H56 H -0.0805 0.1993 0.3534 0.087 Uiso 1 1 calc R U . . .
C57 C -0.1071(2) 0.0822(2) 0.3716(2) 0.0716(8) Uani 1 1 d . . . . .
C58 C -0.0529(2) 0.0221(2) 0.3804(2) 0.0677(7) Uani 1 1 d . . . . .
H58 H -0.0932 -0.0300 0.3878 0.081 Uiso 1 1 calc R U . . .
C59 C 0.0589(2) 0.0363(2) 0.37865(19) 0.0605(7) Uani 1 1 d . . . . .
C60 C 0.1125(3) -0.0303(2) 0.3921(2) 0.0751(8) Uani 1 1 d . . . . .
H60A H 0.0692 -0.0630 0.4201 0.113 Uiso 1 1 calc R U . . .
H60B H 0.1900 0.0086 0.4338 0.113 Uiso 1 1 calc R U . . .
H60C H 0.1128 -0.0792 0.3310 0.113 Uiso 1 1 calc R U . . .
C61 C 0.1256(3) 0.2559(3) 0.3372(3) 0.1025(12) Uani 1 1 d . . . . .
H61A H 0.0858 0.3007 0.3497 0.154 Uiso 1 1 calc R U . . .
H61B H 0.1268 0.2281 0.2719 0.154 Uiso 1 1 calc R U . . .
H61C H 0.2029 0.2913 0.3796 0.154 Uiso 1 1 calc R U . . .
C62 C -0.2292(3) 0.0673(3) 0.3747(3) 0.1074(13) Uani 1 1 d . . . . .
H62A H -0.2593 0.0120 0.3838 0.161 Uiso 1 1 calc R U . . .
H62B H -0.2758 0.0542 0.3154 0.161 Uiso 1 1 calc R U . . .
H62C H -0.2300 0.1262 0.4269 0.161 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
O1 C1 1.214(3) . ?
O2 C44 1.212(4) . ?
C1 C2 1.481(4) . ?
C1 C9 1.483(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.479(4) . ?
C8 C13 1.368(4) . ?
C8 C9 1.406(3) . ?
C9 C10 1.382(4) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.417(3) . ?
C11 C14 1.470(4) . ?
C12 C13 1.395(3) . ?
C12 C20 1.472(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 C19 1.400(4) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.416(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.481(4) . ?
C20 C21 1.368(4) . ?
C21 C22 1.486(4) . ?
C21 C24 1.486(4) . ?
C22 C23 1.365(4) . ?
C22 C45 1.482(4) . ?
C23 C54 1.483(3) . ?
C23 C24 1.493(3) . ?
C24 C25 1.358(3) . ?
C25 C33 1.475(3) . ?
C25 C26 1.482(4) . ?
C26 C27 1.391(4) . ?
C26 C31 1.400(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.450(4) . ?
C32 C37 1.381(4) . ?
C32 C33 1.412(4) . ?
C33 C34 1.397(3) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(4) . ?
C35 C38 1.470(4) . ?
C36 C37 1.373(4) . ?
C36 C44 1.491(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(4) . ?
C38 C43 1.398(4) . ?
C39 C40 1.403(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.482(5) . ?
C45 C50 1.396(4) . ?
C45 C46 1.402(5) . ?
C46 C47 1.400(5) . ?
C46 C52 1.497(5) . ?
C47 C48 1.384(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(6) . ?
C48 C53 1.523(5) . ?
C49 C50 1.392(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.514(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C59 1.394(4) . ?
C54 C55 1.409(4) . ?
C55 C56 1.381(4) . ?
C55 C61 1.501(4) . ?
C56 C57 1.378(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.381(4) . ?
C57 C62 1.515(4) . ?
C58 C59 1.381(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.500(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
O1 C1 C2 126.6(3) . . ?
O1 C1 C9 127.4(3) . . ?
C2 C1 C9 106.0(2) . . ?
C3 C2 C7 121.5(3) . . ?
C3 C2 C1 129.9(3) . . ?
C7 C2 C1 108.6(2) . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 C8 131.4(3) . . ?
C2 C7 C8 108.8(2) . . ?
C13 C8 C9 121.4(2) . . ?
C13 C8 C7 130.4(2) . . ?
C9 C8 C7 108.2(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 C1 130.0(2) . . ?
C8 C9 C1 108.5(2) . . ?
C9 C10 C11 117.3(2) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 C14 130.4(2) . . ?
C12 C11 C14 108.1(2) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 C20 130.9(2) . . ?
C11 C12 C20 108.5(2) . . ?
C8 C13 C12 118.1(2) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C19 120.9(3) . . ?
C15 C14 C11 130.4(3) . . ?
C19 C14 C11 108.6(2) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 C20 130.1(3) . . ?
C14 C19 C20 108.8(2) . . ?
C21 C20 C12 127.2(2) . . ?
C21 C20 C19 126.7(3) . . ?
C12 C20 C19 105.8(2) . . ?
C20 C21 C22 134.2(3) . . ?
C20 C21 C24 136.1(2) . . ?
C22 C21 C24 88.07(19) . . ?
C23 C22 C45 132.6(2) . . ?
C23 C22 C21 92.0(2) . . ?
C45 C22 C21 134.9(2) . . ?
C22 C23 C54 134.4(2) . . ?
C22 C23 C24 92.4(2) . . ?
C54 C23 C24 133.1(2) . . ?
C25 C24 C21 136.3(2) . . ?
C25 C24 C23 135.7(2) . . ?
C21 C24 C23 87.1(2) . . ?
C24 C25 C33 127.7(2) . . ?
C24 C25 C26 126.9(2) . . ?
C33 C25 C26 105.3(2) . . ?
C27 C26 C31 119.8(2) . . ?
C27 C26 C25 131.2(3) . . ?
C31 C26 C25 108.7(2) . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 C32 130.6(3) . . ?
C26 C31 C32 108.9(2) . . ?
C37 C32 C33 120.8(3) . . ?
C37 C32 C31 130.7(3) . . ?
C33 C32 C31 108.4(2) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 C25 130.6(2) . . ?
C32 C33 C25 108.6(2) . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 C38 131.4(3) . . ?
C36 C35 C38 108.7(2) . . ?
C37 C36 C35 122.3(3) . . ?
C37 C36 C44 129.5(3) . . ?
C35 C36 C44 108.2(3) . . ?
C36 C37 C32 118.0(3) . . ?
C36 C37 H37 121.0 . . ?
C32 C37 H37 121.0 . . ?
C39 C38 C43 120.9(3) . . ?
C39 C38 C35 130.4(3) . . ?
C43 C38 C35 108.6(3) . . ?
C38 C39 C40 117.2(3) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 H39 121.4 . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C38 121.1(3) . . ?
C42 C43 C44 129.9(3) . . ?
C38 C43 C44 108.9(3) . . ?
O2 C44 C43 127.2(3) . . ?
O2 C44 C36 127.3(3) . . ?
C43 C44 C36 105.5(3) . . ?
C50 C45 C46 119.4(3) . . ?
C50 C45 C22 120.8(3) . . ?
C46 C45 C22 119.7(3) . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 C52 118.9(4) . . ?
C45 C46 C52 122.0(3) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 118.4(3) . . ?
C49 C48 C53 121.8(5) . . ?
C47 C48 C53 119.8(5) . . ?
C48 C49 C50 121.7(4) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C45 119.7(3) . . ?
C49 C50 C51 118.6(3) . . ?
C45 C50 C51 121.7(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 119.7(2) . . ?
C59 C54 C23 120.2(2) . . ?
C55 C54 C23 120.1(2) . . ?
C56 C55 C54 118.4(3) . . ?
C56 C55 C61 120.0(3) . . ?
C54 C55 C61 121.5(2) . . ?
C57 C56 C55 122.9(3) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C56 C57 C58 117.3(3) . . ?
C56 C57 C62 120.1(3) . . ?
C58 C57 C62 122.6(3) . . ?
C57 C58 C59 122.6(3) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C54 119.0(2) . . ?
C58 C59 C60 119.1(3) . . ?
C54 C59 C60 121.9(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -1.2(6) . . . . ?
C9 C1 C2 C3 -179.7(3) . . . . ?
O1 C1 C2 C7 179.2(3) . . . . ?
C9 C1 C2 C7 0.7(3) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C2 1.1(5) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 178.6(3) . . . . ?
C3 C2 C7 C8 179.8(3) . . . . ?
C1 C2 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C13 1.0(5) . . . . ?
C2 C7 C8 C13 -179.9(3) . . . . ?
C6 C7 C8 C9 -178.8(3) . . . . ?
C2 C7 C8 C9 0.2(3) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C13 C8 C9 C1 -179.6(2) . . . . ?
C7 C8 C9 C1 0.2(3) . . . . ?
O1 C1 C9 C10 0.1(5) . . . . ?
C2 C1 C9 C10 178.5(3) . . . . ?
O1 C1 C9 C8 -179.0(3) . . . . ?
C2 C1 C9 C8 -0.6(3) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C1 C9 C10 C11 179.4(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 C14 178.5(3) . . . . ?
C10 C11 C12 C13 2.6(4) . . . . ?
C14 C11 C12 C13 -176.5(2) . . . . ?
C10 C11 C12 C20 175.9(3) . . . . ?
C14 C11 C12 C20 -3.2(3) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C7 C8 C13 C12 -178.7(3) . . . . ?
C11 C12 C13 C8 -3.0(4) . . . . ?
C20 C12 C13 C8 -174.6(3) . . . . ?
C10 C11 C14 C15 5.8(6) . . . . ?
C12 C11 C14 C15 -175.3(3) . . . . ?
C10 C11 C14 C19 -178.5(3) . . . . ?
C12 C11 C14 C19 0.4(3) . . . . ?
C19 C14 C15 C16 -3.7(6) . . . . ?
C11 C14 C15 C16 171.5(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C16 C17 C18 4.8(8) . . . . ?
C16 C17 C18 C19 -3.4(8) . . . . ?
C17 C18 C19 C14 -1.4(6) . . . . ?
C17 C18 C19 C20 -173.4(4) . . . . ?
C15 C14 C19 C18 5.1(5) . . . . ?
C11 C14 C19 C18 -171.1(3) . . . . ?
C15 C14 C19 C20 178.6(3) . . . . ?
C11 C14 C19 C20 2.5(4) . . . . ?
C13 C12 C20 C21 2.9(5) . . . . ?
C11 C12 C20 C21 -169.4(3) . . . . ?
C13 C12 C20 C19 176.9(3) . . . . ?
C11 C12 C20 C19 4.5(3) . . . . ?
C18 C19 C20 C21 -17.5(6) . . . . ?
C14 C19 C20 C21 169.7(3) . . . . ?
C18 C19 C20 C12 168.5(4) . . . . ?
C14 C19 C20 C12 -4.3(3) . . . . ?
C12 C20 C21 C22 142.3(3) . . . . ?
C19 C20 C21 C22 -30.5(5) . . . . ?
C12 C20 C21 C24 -18.8(6) . . . . ?
C19 C20 C21 C24 168.4(3) . . . . ?
C20 C21 C22 C23 -162.2(3) . . . . ?
C24 C21 C22 C23 4.8(2) . . . . ?
C20 C21 C22 C45 10.3(6) . . . . ?
C24 C21 C22 C45 177.3(3) . . . . ?
C45 C22 C23 C54 5.9(6) . . . . ?
C21 C22 C23 C54 178.7(3) . . . . ?
C45 C22 C23 C24 -177.6(3) . . . . ?
C21 C22 C23 C24 -4.8(2) . . . . ?
C20 C21 C24 C25 -28.1(6) . . . . ?
C22 C21 C24 C25 165.4(3) . . . . ?
C20 C21 C24 C23 162.2(4) . . . . ?
C22 C21 C24 C23 -4.4(2) . . . . ?
C22 C23 C24 C25 -165.1(3) . . . . ?
C54 C23 C24 C25 11.5(5) . . . . ?
C22 C23 C24 C21 4.8(2) . . . . ?
C54 C23 C24 C21 -178.7(3) . . . . ?
C21 C24 C25 C33 167.0(3) . . . . ?
C23 C24 C25 C33 -27.7(5) . . . . ?
C21 C24 C25 C26 -17.6(5) . . . . ?
C23 C24 C25 C26 147.7(3) . . . . ?
C24 C25 C26 C27 -2.6(5) . . . . ?
C33 C25 C26 C27 173.7(3) . . . . ?
C24 C25 C26 C31 -175.3(3) . . . . ?
C33 C25 C26 C31 1.0(3) . . . . ?
C31 C26 C27 C28 -2.3(4) . . . . ?
C25 C26 C27 C28 -174.3(3) . . . . ?
C26 C27 C28 C29 1.6(5) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C31 -2.1(7) . . . . ?
C29 C30 C31 C26 1.4(6) . . . . ?
C29 C30 C31 C32 177.2(3) . . . . ?
C27 C26 C31 C30 0.8(5) . . . . ?
C25 C26 C31 C30 174.5(3) . . . . ?
C27 C26 C31 C32 -175.8(3) . . . . ?
C25 C26 C31 C32 -2.2(3) . . . . ?
C30 C31 C32 C37 7.5(6) . . . . ?
C26 C31 C32 C37 -176.3(3) . . . . ?
C30 C31 C32 C33 -173.6(4) . . . . ?
C26 C31 C32 C33 2.5(3) . . . . ?
C37 C32 C33 C34 3.1(4) . . . . ?
C31 C32 C33 C34 -175.9(2) . . . . ?
C37 C32 C33 C25 177.1(3) . . . . ?
C31 C32 C33 C25 -1.9(3) . . . . ?
C24 C25 C33 C34 -10.1(5) . . . . ?
C26 C25 C33 C34 173.7(3) . . . . ?
C24 C25 C33 C32 176.8(3) . . . . ?
C26 C25 C33 C32 0.6(3) . . . . ?
C32 C33 C34 C35 -2.7(4) . . . . ?
C25 C33 C34 C35 -175.1(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C33 C34 C35 C38 -178.8(3) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C38 C35 C36 C37 -179.1(3) . . . . ?
C34 C35 C36 C44 -179.6(3) . . . . ?
C38 C35 C36 C44 -0.2(3) . . . . ?
C35 C36 C37 C32 -1.2(5) . . . . ?
C44 C36 C37 C32 -179.7(3) . . . . ?
C33 C32 C37 C36 -1.2(5) . . . . ?
C31 C32 C37 C36 177.5(3) . . . . ?
C34 C35 C38 C39 2.4(5) . . . . ?
C36 C35 C38 C39 -176.8(3) . . . . ?
C34 C35 C38 C43 179.5(3) . . . . ?
C36 C35 C38 C43 0.2(3) . . . . ?
C43 C38 C39 C40 1.1(5) . . . . ?
C35 C38 C39 C40 177.9(3) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C38 1.8(6) . . . . ?
C41 C42 C43 C44 -177.8(4) . . . . ?
C39 C38 C43 C42 -2.4(5) . . . . ?
C35 C38 C43 C42 -179.9(3) . . . . ?
C39 C38 C43 C44 177.2(3) . . . . ?
C35 C38 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 O2 1.4(7) . . . . ?
C38 C43 C44 O2 -178.2(4) . . . . ?
C42 C43 C44 C36 179.7(4) . . . . ?
C38 C43 C44 C36 0.0(4) . . . . ?
C37 C36 C44 O2 -2.9(6) . . . . ?
C35 C36 C44 O2 178.4(4) . . . . ?
C37 C36 C44 C43 178.8(3) . . . . ?
C35 C36 C44 C43 0.1(4) . . . . ?
C23 C22 C45 C50 -69.3(4) . . . . ?
C21 C22 C45 C50 120.9(4) . . . . ?
C23 C22 C45 C46 108.9(4) . . . . ?
C21 C22 C45 C46 -60.9(4) . . . . ?
C50 C45 C46 C47 0.0(4) . . . . ?
C22 C45 C46 C47 -178.3(3) . . . . ?
C50 C45 C46 C52 179.2(3) . . . . ?
C22 C45 C46 C52 1.0(4) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C52 C46 C47 C48 -179.8(3) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C46 C47 C48 C53 179.8(3) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C53 C48 C49 C50 -179.4(3) . . . . ?
C48 C49 C50 C45 -0.4(5) . . . . ?
C48 C49 C50 C51 -179.3(3) . . . . ?
C46 C45 C50 C49 0.5(4) . . . . ?
C22 C45 C50 C49 178.7(3) . . . . ?
C46 C45 C50 C51 179.3(3) . . . . ?
C22 C45 C50 C51 -2.5(4) . . . . ?
C22 C23 C54 C59 110.7(4) . . . . ?
C24 C23 C54 C59 -64.5(4) . . . . ?
C22 C23 C54 C55 -71.0(4) . . . . ?
C24 C23 C54 C55 113.8(3) . . . . ?
C59 C54 C55 C56 1.0(4) . . . . ?
C23 C54 C55 C56 -177.3(2) . . . . ?
C59 C54 C55 C61 -179.3(3) . . . . ?
C23 C54 C55 C61 2.4(4) . . . . ?
C54 C55 C56 C57 -1.8(5) . . . . ?
C61 C55 C56 C57 178.5(3) . . . . ?
C55 C56 C57 C58 0.7(5) . . . . ?
C55 C56 C57 C62 -178.8(3) . . . . ?
C56 C57 C58 C59 1.2(5) . . . . ?
C62 C57 C58 C59 -179.3(3) . . . . ?
C57 C58 C59 C54 -2.0(4) . . . . ?
C57 C58 C59 C60 177.9(3) . . . . ?
C55 C54 C59 C58 0.8(4) . . . . ?
C23 C54 C59 C58 179.1(2) . . . . ?
C55 C54 C59 C60 -179.1(3) . . . . ?
C23 C54 C59 C60 -0.8(4) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

