# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_rk_384_kotora
_database_code_depnum_ccdc_archive 'CCDC 1542112'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38'
_chemical_formula_sum            'C46 H38'
_chemical_formula_weight         590.76
_chemical_compound_source        'synthesized by the authors'

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8419(5)
_cell_length_b                   8.6097(2)
_cell_length_c                   23.3066(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.9400(10)
_cell_angle_gamma                90
_cell_volume                     3338.49(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      3.8399
_cell_measurement_theta_max      69.8489

_exptl_crystal_description       bar
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25788
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.840
_diffrn_reflns_theta_max         70.248
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6307
_reflns_number_gt                5047
_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 Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0532P)²+2.5170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6307
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.27543(11) 0.4935(2) 0.60468(8) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.35243(11) 0.4375(2) 0.62492(8) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.38494(11) 0.4664(2) 0.68333(8) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.34007(12) 0.5450(2) 0.72060(8) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.26172(11) 0.5980(2) 0.69965(8) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.23087(11) 0.5743(2) 0.64132(8) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.15409(11) 0.6262(2) 0.60673(8) 0.0246(4) Uani 1 1 d . . . . .
C8 C 0.08961(11) 0.7132(2) 0.62073(9) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.0890 0.7468 0.6595 0.034 Uiso 1 1 calc R U . . .
C9 C 0.02651(12) 0.7496(2) 0.57711(10) 0.0315(5) Uani 1 1 d . . . . .
H9 H -0.0177 0.8083 0.5862 0.038 Uiso 1 1 calc R U . . .
C10 C 0.02709(12) 0.7012(2) 0.52029(10) 0.0331(5) Uani 1 1 d . . . . .
H10 H -0.0163 0.7284 0.4909 0.040 Uiso 1 1 calc R U . . .
C11 C 0.09039(12) 0.6137(2) 0.50614(9) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.0909 0.5805 0.4673 0.035 Uiso 1 1 calc R U . . .
C12 C 0.15276(11) 0.5757(2) 0.54970(8) 0.0255(4) Uani 1 1 d . . . . .
C13 C 0.22788(11) 0.4822(2) 0.54355(8) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.20727(11) 0.3163(2) 0.52302(8) 0.0244(4) Uani 1 1 d . . . . .
C15 C 0.17532(11) 0.1982(2) 0.55250(9) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.1634 0.2146 0.5906 0.035 Uiso 1 1 calc R U . . .
C16 C 0.16085(12) 0.0540(2) 0.52511(10) 0.0354(5) Uani 1 1 d . . . . .
H16 H 0.1397 -0.0290 0.5449 0.042 Uiso 1 1 calc R U . . .
C17 C 0.17718(13) 0.0317(3) 0.46942(10) 0.0390(5) Uani 1 1 d . . . . .
H17 H 0.1658 -0.0660 0.4510 0.047 Uiso 1 1 calc R U . . .
C18 C 0.20999(13) 0.1496(3) 0.43993(10) 0.0376(5) Uani 1 1 d . . . . .
H18 H 0.2215 0.1331 0.4018 0.045 Uiso 1 1 calc R U . . .
C19 C 0.22566(12) 0.2925(2) 0.46730(9) 0.0290(4) Uani 1 1 d . . . . .
C20 C 0.26282(12) 0.4350(3) 0.44892(9) 0.0312(5) Uani 1 1 d . . . . .
C21 C 0.29341(15) 0.4702(3) 0.39833(10) 0.0424(6) Uani 1 1 d . . . . .
H21 H 0.2914 0.3962 0.3679 0.051 Uiso 1 1 calc R U . . .
C22 C 0.32671(16) 0.6151(3) 0.39330(11) 0.0524(7) Uani 1 1 d . . . . .
H22 H 0.3478 0.6405 0.3590 0.063 Uiso 1 1 calc R U . . .
C23 C 0.32998(15) 0.7238(3) 0.43722(12) 0.0482(6) Uani 1 1 d . . . . .
H23 H 0.3529 0.8229 0.4325 0.058 Uiso 1 1 calc R U . . .
C24 C 0.30009(13) 0.6901(3) 0.48828(10) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.3024 0.7646 0.5185 0.044 Uiso 1 1 calc R U . . .
C25 C 0.26690(11) 0.5446(2) 0.49359(8) 0.0271(4) Uani 1 1 d . . . . .
C26 C 0.39878(11) 0.3484(2) 0.58465(9) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.4558 0.3813 0.5923 0.034 Uiso 1 1 calc R U . . .
H26B H 0.3772 0.3764 0.5440 0.034 Uiso 1 1 calc R U . . .
C27 C 0.39501(13) 0.1713(3) 0.59106(11) 0.0394(5) Uani 1 1 d . . . . .
H27A H 0.4206 0.1414 0.6307 0.047 Uiso 1 1 calc R U . . .
H27B H 0.3381 0.1380 0.5860 0.047 Uiso 1 1 calc R U . . .
C28 C 0.43743(17) 0.0887(3) 0.54661(14) 0.0620(8) Uani 1 1 d . . . . .
H28A H 0.4111 0.1155 0.5074 0.093 Uiso 1 1 calc R U . . .
H28B H 0.4346 -0.0239 0.5522 0.093 Uiso 1 1 calc R U . . .
H28C H 0.4938 0.1213 0.5516 0.093 Uiso 1 1 calc R U . . .
C29 C 0.47149(12) 0.4230(2) 0.70510(9) 0.0310(5) Uani 1 1 d . . . . .
H29A H 0.4856 0.3286 0.6846 0.037 Uiso 1 1 calc R U . . .
H29B H 0.4777 0.3989 0.7471 0.037 Uiso 1 1 calc R U . . .
C30 C 0.52904(13) 0.5550(3) 0.69523(11) 0.0414(6) Uani 1 1 d . . . . .
H30A H 0.5248 0.5757 0.6535 0.062 Uiso 1 1 calc R U . . .
H30B H 0.5843 0.5247 0.7108 0.062 Uiso 1 1 calc R U . . .
H30C H 0.5148 0.6489 0.7151 0.062 Uiso 1 1 calc R U . . .
C31 C 0.37416(13) 0.5720(2) 0.78379(9) 0.0324(5) Uani 1 1 d . . . . .
H31A H 0.3496 0.6669 0.7974 0.039 Uiso 1 1 calc R U . . .
H31B H 0.4327 0.5902 0.7871 0.039 Uiso 1 1 calc R U . . .
C32 C 0.35970(15) 0.4368(3) 0.82319(9) 0.0407(5) Uani 1 1 d . . . . .
H32A H 0.3019 0.4257 0.8237 0.061 Uiso 1 1 calc R U . . .
H32B H 0.3873 0.4570 0.8627 0.061 Uiso 1 1 calc R U . . .
H32C H 0.3806 0.3409 0.8085 0.061 Uiso 1 1 calc R U . . .
C33 C 0.21204(11) 0.6830(2) 0.73713(8) 0.0257(4) Uani 1 1 d . . . . .
C34 C 0.21182(11) 0.8518(2) 0.73703(8) 0.0253(4) Uani 1 1 d . . . . .
C35 C 0.26412(12) 0.9344(2) 0.70703(9) 0.0296(4) Uani 1 1 d . . . . .
H35 H 0.3013 0.8793 0.6880 0.036 Uiso 1 1 calc R U . . .
C36 C 0.26243(13) 1.0938(2) 0.70474(10) 0.0354(5) Uani 1 1 d . . . . .
H36 H 0.2988 1.1486 0.6848 0.042 Uiso 1 1 calc R U . . .
C37 C 0.20705(14) 1.1743(3) 0.73189(10) 0.0396(5) Uani 1 1 d . . . . .
H37 H 0.2048 1.2845 0.7295 0.048 Uiso 1 1 calc R U . . .
C38 C 0.15562(14) 1.0968(3) 0.76207(10) 0.0368(5) Uani 1 1 d . . . . .
H38 H 0.1187 1.1544 0.7806 0.044 Uiso 1 1 calc R U . . .
C39 C 0.15633(12) 0.9329(2) 0.76612(8) 0.0271(4) Uani 1 1 d . . . . .
C40 C 0.10216(12) 0.8472(2) 0.79718(8) 0.0288(4) Uani 1 1 d . . . . .
C41 C 0.04513(13) 0.9190(3) 0.82715(9) 0.0355(5) Uani 1 1 d . . . . .
H41 H 0.0414 1.0291 0.8274 0.043 Uiso 1 1 calc R U . . .
C42 C -0.00486(14) 0.8334(3) 0.85587(10) 0.0393(5) Uani 1 1 d . . . . .
H42 H -0.0426 0.8848 0.8756 0.047 Uiso 1 1 calc R U . . .
C43 C -0.00089(14) 0.6711(3) 0.85642(10) 0.0402(5) Uani 1 1 d . . . . .
H43 H -0.0354 0.6122 0.8766 0.048 Uiso 1 1 calc R U . . .
C44 C 0.05332(13) 0.5983(3) 0.82757(9) 0.0359(5) Uani 1 1 d . . . . .
H44 H 0.0558 0.4880 0.8276 0.043 Uiso 1 1 calc R U . . .
C45 C 0.10549(12) 0.6835(2) 0.79781(9) 0.0296(4) Uani 1 1 d . . . . .
C46 C 0.16107(12) 0.6061(2) 0.76673(9) 0.0307(5) Uani 1 1 d . . . . .
H46 H 0.1622 0.4958 0.7669 0.037 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
C1 C2 1.395(3) . ?
C1 C6 1.406(2) . ?
C1 C13 1.525(3) . ?
C2 C3 1.408(3) . ?
C2 C26 1.519(2) . ?
C3 C4 1.410(3) . ?
C3 C29 1.514(3) . ?
C4 C5 1.410(3) . ?
C4 C31 1.513(3) . ?
C5 C6 1.393(3) . ?
C5 C33 1.492(2) . ?
C6 C7 1.482(3) . ?
C7 C12 1.395(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.525(3) . ?
C13 C25 1.521(3) . ?
C13 C14 1.529(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.400(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.471(3) . ?
C20 C21 1.391(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.534(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C46 1.355(3) . ?
C33 C34 1.454(3) . ?
C34 C35 1.400(3) . ?
C34 C39 1.420(3) . ?
C35 C36 1.374(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.414(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.451(3) . ?
C40 C45 1.411(3) . ?
C40 C41 1.414(3) . ?
C41 C42 1.369(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.434(3) . ?
C46 H46 0.9500 . ?

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 C1 C6 121.44(17) . . ?
C2 C1 C13 128.26(16) . . ?
C6 C1 C13 110.29(16) . . ?
C1 C2 C3 117.83(17) . . ?
C1 C2 C26 120.38(17) . . ?
C3 C2 C26 121.78(17) . . ?
C2 C3 C4 121.03(17) . . ?
C2 C3 C29 119.33(17) . . ?
C4 C3 C29 119.49(17) . . ?
C3 C4 C5 120.29(17) . . ?
C3 C4 C31 120.98(17) . . ?
C5 C4 C31 118.72(17) . . ?
C6 C5 C4 118.53(17) . . ?
C6 C5 C33 119.04(17) . . ?
C4 C5 C33 122.40(17) . . ?
C5 C6 C1 120.81(17) . . ?
C5 C6 C7 130.40(17) . . ?
C1 C6 C7 108.76(16) . . ?
C12 C7 C8 119.39(18) . . ?
C12 C7 C6 107.92(16) . . ?
C8 C7 C6 132.66(18) . . ?
C9 C8 C7 118.94(19) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.84(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.60(19) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 118.59(19) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 121.60(18) . . ?
C11 C12 C13 127.08(18) . . ?
C7 C12 C13 111.30(17) . . ?
C25 C13 C1 117.78(16) . . ?
C25 C13 C12 110.42(16) . . ?
C1 C13 C12 101.62(15) . . ?
C25 C13 C14 101.20(15) . . ?
C1 C13 C14 114.37(16) . . ?
C12 C13 C14 111.79(15) . . ?
C15 C14 C19 120.94(19) . . ?
C15 C14 C13 128.21(17) . . ?
C19 C14 C13 110.85(17) . . ?
C14 C15 C16 118.64(19) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 C20 131.50(19) . . ?
C14 C19 C20 108.31(17) . . ?
C21 C20 C25 120.1(2) . . ?
C21 C20 C19 131.2(2) . . ?
C25 C20 C19 108.66(17) . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.0(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C20 121.16(19) . . ?
C24 C25 C13 128.03(19) . . ?
C20 C25 C13 110.76(17) . . ?
C2 C26 C27 114.13(17) . . ?
C2 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C2 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 111.5(2) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C29 C30 111.40(18) . . ?
C3 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C3 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C31 C32 113.39(18) . . ?
C4 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C4 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C33 C34 119.19(18) . . ?
C46 C33 C5 121.08(18) . . ?
C34 C33 C5 119.40(17) . . ?
C35 C34 C39 120.02(18) . . ?
C35 C34 C33 120.44(18) . . ?
C39 C34 C33 119.51(18) . . ?
C36 C35 C34 121.04(19) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.5(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.4(2) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 117.26(19) . . ?
C38 C39 C40 122.76(19) . . ?
C34 C39 C40 119.97(18) . . ?
C45 C40 C41 117.40(19) . . ?
C45 C40 C39 119.08(18) . . ?
C41 C40 C39 123.52(19) . . ?
C42 C41 C40 121.5(2) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 119.94(18) . . ?
C44 C45 C46 120.90(19) . . ?
C40 C45 C46 119.15(18) . . ?
C33 C46 C45 123.06(19) . . ?
C33 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.265
_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_mo_rk_308_korota
_database_code_depnum_ccdc_archive 'CCDC 1542111'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H39 Cl3'
_chemical_formula_sum            'C51 H39 Cl3'
_chemical_formula_weight         758.17
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9228(4)
_cell_length_b                   12.9083(6)
_cell_length_c                   16.2089(7)
_cell_angle_alpha                75.028(2)
_cell_angle_beta                 85.120(2)
_cell_angle_gamma                71.846(2)
_cell_volume                     1905.80(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.3908
_cell_measurement_theta_max      27.5157

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42155
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8754
_reflns_number_gt                7212
_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 Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0646P)²+0.9492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8754
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.61544(15) 0.24206(12) 0.72432(9) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.50831(15) 0.20650(12) 0.77323(9) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.46606(16) 0.24145(13) 0.84964(9) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.52978(16) 0.31213(12) 0.87487(9) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.63650(15) 0.34874(12) 0.82379(9) 0.0129(3) Uani 1 1 d . . . . .
C6 C 0.68036(15) 0.31157(12) 0.74913(9) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.79044(15) 0.33229(12) 0.68519(9) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.89152(16) 0.38867(13) 0.68093(10) 0.0160(3) Uani 1 1 d . . . . .
H8 H 0.8976 0.4232 0.7250 0.019 Uiso 1 1 calc R U . . .
C9 C 0.98319(16) 0.39330(13) 0.61092(10) 0.0181(3) Uani 1 1 d . . . . .
H9 H 1.0516 0.4320 0.6073 0.022 Uiso 1 1 calc R U . . .
C10 C 0.97627(17) 0.34221(14) 0.54619(10) 0.0191(3) Uani 1 1 d . . . . .
H10 H 1.0390 0.3472 0.4987 0.023 Uiso 1 1 calc R U . . .
C11 C 0.87810(17) 0.28392(13) 0.55060(10) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.8742 0.2477 0.5071 0.021 Uiso 1 1 calc R U . . .
C12 C 0.78619(15) 0.27986(12) 0.61988(9) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.67243(15) 0.22042(12) 0.63801(9) 0.0125(3) Uani 1 1 d . . . . .
C14 C 0.55819(16) 0.26866(13) 0.56897(9) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.46187(17) 0.37490(14) 0.54890(10) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.4627 0.4294 0.5784 0.023 Uiso 1 1 calc R U . . .
C16 C 0.36298(18) 0.40094(16) 0.48440(11) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.2948 0.4732 0.4705 0.030 Uiso 1 1 calc R U . . .
C17 C 0.36453(19) 0.32104(16) 0.44067(11) 0.0259(4) Uani 1 1 d . . . . .
H17 H 0.2971 0.3396 0.3969 0.031 Uiso 1 1 calc R U . . .
C18 C 0.46256(18) 0.21475(16) 0.45971(10) 0.0224(3) Uani 1 1 d . . . . .
H18 H 0.4638 0.1613 0.4286 0.027 Uiso 1 1 calc R U . . .
C19 C 0.55950(17) 0.18767(14) 0.52538(10) 0.0166(3) Uani 1 1 d . . . . .
C20 C 0.66755(17) 0.08256(13) 0.56398(10) 0.0165(3) Uani 1 1 d . . . . .
C21 C 0.70952(19) -0.02257(15) 0.54531(11) 0.0230(3) Uani 1 1 d . . . . .
H21 H 0.6682 -0.0343 0.4990 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8125(2) -0.10972(15) 0.59538(12) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.8411 -0.1818 0.5835 0.032 Uiso 1 1 calc R U . . .
C23 C 0.87482(19) -0.09327(14) 0.66305(12) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.9445 -0.1542 0.6971 0.030 Uiso 1 1 calc R U . . .
C24 C 0.83516(17) 0.01250(13) 0.68091(10) 0.0187(3) Uani 1 1 d . . . . .
H24 H 0.8789 0.0247 0.7260 0.022 Uiso 1 1 calc R U . . .
C25 C 0.73123(16) 0.09881(13) 0.63181(9) 0.0143(3) Uani 1 1 d . . . . .
C26 C 0.44070(16) 0.13235(13) 0.74512(9) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.31720(17) 0.17751(13) 0.69685(10) 0.0181(3) Uani 1 1 d . . . . .
H27 H 0.2763 0.2568 0.6799 0.022 Uiso 1 1 calc R U . . .
C28 C 0.25271(17) 0.10789(14) 0.67301(11) 0.0208(3) Uani 1 1 d . . . . .
H28 H 0.1681 0.1404 0.6403 0.025 Uiso 1 1 calc R U . . .
C29 C 0.31047(17) -0.00837(14) 0.69637(10) 0.0189(3) Uani 1 1 d . . . . .
C30 C 0.43543(18) -0.05303(14) 0.74298(11) 0.0210(3) Uani 1 1 d . . . . .
H30 H 0.4777 -0.1322 0.7585 0.025 Uiso 1 1 calc R U . . .
C31 C 0.50000(17) 0.01570(13) 0.76734(10) 0.0188(3) Uani 1 1 d . . . . .
H31 H 0.5852 -0.0170 0.7994 0.023 Uiso 1 1 calc R U . . .
C32 C 0.2379(2) -0.08402(16) 0.67345(12) 0.0282(4) Uani 1 1 d . . . . .
H32A H 0.1583 -0.0383 0.6352 0.042 Uiso 1 1 calc R U . . .
H32B H 0.2025 -0.1259 0.7255 0.042 Uiso 1 1 calc R U . . .
H32C H 0.3057 -0.1369 0.6447 0.042 Uiso 1 1 calc R U . . .
C33 C 0.34784(17) 0.20458(14) 0.90290(10) 0.0189(3) Uani 1 1 d . . . . .
H33A H 0.3651 0.1960 0.9639 0.023 Uiso 1 1 calc R U . . .
H33B H 0.3503 0.1302 0.8957 0.023 Uiso 1 1 calc R U . . .
C34 C 0.20033(18) 0.28746(16) 0.87878(12) 0.0257(4) Uani 1 1 d . . . . .
H34A H 0.1971 0.3614 0.8857 0.039 Uiso 1 1 calc R U . . .
H34B H 0.1290 0.2603 0.9160 0.039 Uiso 1 1 calc R U . . .
H34C H 0.1806 0.2937 0.8192 0.039 Uiso 1 1 calc R U . . .
C35 C 0.48532(17) 0.34758(14) 0.95795(10) 0.0186(3) Uani 1 1 d . . . . .
H35A H 0.3819 0.3604 0.9662 0.022 Uiso 1 1 calc R U . . .
H35B H 0.5044 0.4196 0.9538 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5629(2) 0.26004(17) 1.03602(11) 0.0275(4) Uani 1 1 d . . . . .
H36A H 0.5418 0.1892 1.0418 0.041 Uiso 1 1 calc R U . . .
H36B H 0.5312 0.2875 1.0875 0.041 Uiso 1 1 calc R U . . .
H36C H 0.6654 0.2475 1.0286 0.041 Uiso 1 1 calc R U . . .
C37 C 0.69634(16) 0.43216(13) 0.84444(9) 0.0140(3) Uani 1 1 d . . . . .
C38 C 0.65613(17) 0.54251(13) 0.79412(10) 0.0178(3) Uani 1 1 d . . . . .
H38 H 0.5919 0.5624 0.7484 0.021 Uiso 1 1 calc R U . . .
C39 C 0.70814(17) 0.62301(13) 0.80978(11) 0.0188(3) Uani 1 1 d . . . . .
H39 H 0.6804 0.6972 0.7743 0.023 Uiso 1 1 calc R U . . .
C40 C 0.80165(17) 0.59634(13) 0.87764(10) 0.0176(3) Uani 1 1 d . . . . .
C41 C 0.84442(18) 0.48569(14) 0.92732(10) 0.0205(3) Uani 1 1 d . . . . .
H41 H 0.9091 0.4656 0.9729 0.025 Uiso 1 1 calc R U . . .
C42 C 0.79274(17) 0.40492(14) 0.91028(10) 0.0185(3) Uani 1 1 d . . . . .
H42 H 0.8236 0.3298 0.9441 0.022 Uiso 1 1 calc R U . . .
C43 C 0.84911(18) 0.68444(14) 0.89337(10) 0.0210(3) Uani 1 1 d . . . . .
C44 C 0.88066(19) 0.76417(14) 0.89957(10) 0.0215(3) Uani 1 1 d . . . . .
C45 C 0.91529(18) 0.86421(13) 0.90117(10) 0.0175(3) Uani 1 1 d . . . . .
C46 C 1.05262(18) 0.87080(14) 0.88316(11) 0.0211(3) Uani 1 1 d . . . . .
H46 H 1.1263 0.8065 0.8750 0.025 Uiso 1 1 calc R U . . .
C47 C 1.0827(2) 0.97066(16) 0.87705(11) 0.0254(4) Uani 1 1 d . . . . .
H47 H 1.1765 0.9746 0.8647 0.030 Uiso 1 1 calc R U . . .
C48 C 0.9757(2) 1.06431(15) 0.88904(11) 0.0258(4) Uani 1 1 d . . . . .
H48 H 0.9956 1.1332 0.8835 0.031 Uiso 1 1 calc R U . . .
C49 C 0.8395(2) 1.05798(14) 0.90907(11) 0.0241(4) Uani 1 1 d . . . . .
H49 H 0.7668 1.1221 0.9184 0.029 Uiso 1 1 calc R U . . .
C50 C 0.80913(18) 0.95837(14) 0.91549(10) 0.0203(3) Uani 1 1 d . . . . .
H50 H 0.7158 0.9542 0.9297 0.024 Uiso 1 1 calc R U . . .
C1S C 0.7522(2) 0.44753(16) 0.26241(12) 0.0274(4) Uani 1 1 d . . . . .
H1S H 0.7062 0.5305 0.2524 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67018(6) 0.38008(4) 0.35019(3) 0.03586(13) Uani 1 1 d . . . . .
Cl3 Cl 0.73185(6) 0.40640(5) 0.17010(3) 0.04011(14) Uani 1 1 d . . . . .
Cl2 Cl 0.93358(6) 0.41807(5) 0.28273(4) 0.04736(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(2) . ?
C1 C6 1.4043(18) . ?
C1 C13 1.5245(19) . ?
C2 C3 1.413(2) . ?
C2 C26 1.5005(18) . ?
C3 C4 1.4126(19) . ?
C3 C33 1.520(2) . ?
C4 C5 1.411(2) . ?
C4 C35 1.520(2) . ?
C5 C6 1.402(2) . ?
C5 C37 1.4976(19) . ?
C6 C7 1.478(2) . ?
C7 C8 1.3991(19) . ?
C7 C12 1.4057(19) . ?
C8 C9 1.393(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.5219(19) . ?
C13 C25 1.522(2) . ?
C13 C14 1.530(2) . ?
C14 C15 1.380(2) . ?
C14 C19 1.401(2) . ?
C15 C16 1.399(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.467(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.404(2) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.391(2) . ?
C26 C31 1.395(2) . ?
C27 C28 1.395(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 C32 1.511(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.535(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.396(2) . ?
C37 C38 1.398(2) . ?
C38 C39 1.380(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(2) . ?
C40 C43 1.444(2) . ?
C41 C42 1.390(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.194(2) . ?
C44 C45 1.443(2) . ?
C45 C46 1.393(2) . ?
C45 C50 1.395(2) . ?
C46 C47 1.389(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C1S Cl1 1.7461(19) . ?
C1S Cl3 1.7578(19) . ?
C1S Cl2 1.762(2) . ?
C1S H1S 1.0000 . ?

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 C1 C6 121.55(13) . . ?
C2 C1 C13 127.63(12) . . ?
C6 C1 C13 110.72(12) . . ?
C1 C2 C3 118.40(12) . . ?
C1 C2 C26 120.41(13) . . ?
C3 C2 C26 121.20(13) . . ?
C4 C3 C2 120.54(13) . . ?
C4 C3 C33 120.54(13) . . ?
C2 C3 C33 118.89(13) . . ?
C5 C4 C3 120.23(13) . . ?
C5 C4 C35 119.66(13) . . ?
C3 C4 C35 120.10(13) . . ?
C6 C5 C4 118.94(13) . . ?
C6 C5 C37 119.48(13) . . ?
C4 C5 C37 121.44(13) . . ?
C5 C6 C1 120.30(13) . . ?
C5 C6 C7 131.33(13) . . ?
C1 C6 C7 108.37(12) . . ?
C8 C7 C12 119.21(13) . . ?
C8 C7 C6 132.56(13) . . ?
C12 C7 C6 108.22(12) . . ?
C9 C8 C7 118.91(14) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.14(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.46(14) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.49(14) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 121.77(13) . . ?
C11 C12 C13 127.33(13) . . ?
C7 C12 C13 110.90(12) . . ?
C25 C13 C12 111.64(12) . . ?
C25 C13 C1 117.80(12) . . ?
C12 C13 C1 101.62(11) . . ?
C25 C13 C14 101.57(11) . . ?
C12 C13 C14 112.03(12) . . ?
C1 C13 C14 112.59(12) . . ?
C15 C14 C19 121.29(14) . . ?
C15 C14 C13 128.17(13) . . ?
C19 C14 C13 110.54(13) . . ?
C14 C15 C16 118.90(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.96(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 121.34(15) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.83(15) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C14 119.66(16) . . ?
C18 C19 C20 131.83(15) . . ?
C14 C19 C20 108.46(13) . . ?
C21 C20 C25 119.79(15) . . ?
C21 C20 C19 131.32(14) . . ?
C25 C20 C19 108.87(13) . . ?
C22 C21 C20 118.91(15) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.04(15) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.24(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.67(15) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C20 121.31(14) . . ?
C24 C25 C13 128.27(13) . . ?
C20 C25 C13 110.38(13) . . ?
C27 C26 C31 118.18(13) . . ?
C27 C26 C2 121.19(14) . . ?
C31 C26 C2 120.63(13) . . ?
C26 C27 C28 120.87(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.94(15) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 118.01(14) . . ?
C30 C29 C32 120.97(16) . . ?
C28 C29 C32 121.01(15) . . ?
C29 C30 C31 121.41(15) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 120.57(15) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 C34 113.13(14) . . ?
C3 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C3 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C35 C36 112.95(13) . . ?
C4 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C4 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.15(13) . . ?
C42 C37 C5 123.39(14) . . ?
C38 C37 C5 118.45(13) . . ?
C39 C38 C37 121.13(14) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.64(15) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 118.59(14) . . ?
C41 C40 C43 122.84(15) . . ?
C39 C40 C43 118.58(15) . . ?
C42 C41 C40 120.26(15) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.19(15) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C40 173.55(19) . . ?
C43 C44 C45 176.08(18) . . ?
C46 C45 C50 119.09(14) . . ?
C46 C45 C44 120.67(15) . . ?
C50 C45 C44 120.11(15) . . ?
C47 C46 C45 120.49(16) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 119.85(16) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.17(15) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 120.17(16) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.19(16) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
Cl1 C1S Cl3 110.86(10) . . ?
Cl1 C1S Cl2 110.46(11) . . ?
Cl3 C1S Cl2 110.04(10) . . ?
Cl1 C1S H1S 108.5 . . ?
Cl3 C1S H1S 108.5 . . ?
Cl2 C1S H1S 108.5 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_rk_356_kotora
_database_code_depnum_ccdc_archive 'CCDC 1542110'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H40 O'
_chemical_formula_sum            'C49 H40 O'
_chemical_formula_weight         644.81
_chemical_compound_source        'synthesized by the authors'

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'

_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                   8.8276(3)
_cell_length_b                   11.6527(3)
_cell_length_c                   18.1740(5)
_cell_angle_alpha                91.5340(10)
_cell_angle_beta                 90.2770(10)
_cell_angle_gamma                107.9720(10)
_cell_volume                     1777.45(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      3.9900
_cell_measurement_theta_max      72.2307

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34479
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         72.270
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6986
_reflns_number_gt                5694
_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 Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0477P)²+0.5301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6986
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.97420(16) 0.39396(12) 0.23194(7) 0.0258(3) Uani 1 1 d . . . . .
C2 C 1.01951(17) 0.35858(12) 0.16384(7) 0.0285(3) Uani 1 1 d . . . . .
C3 C 0.93109(18) 0.24549(13) 0.13256(8) 0.0324(3) Uani 1 1 d . . . . .
C4 C 0.80049(18) 0.16978(13) 0.17022(8) 0.0335(3) Uani 1 1 d . . . . .
C5 C 0.75666(17) 0.20672(12) 0.23911(7) 0.0290(3) Uani 1 1 d . . . . .
C6 C 0.84592(16) 0.31830(12) 0.26988(7) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.83031(16) 0.37834(12) 0.34098(7) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.73217(16) 0.34030(12) 0.40125(7) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.6562 0.2621 0.4009 0.033 Uiso 1 1 calc R U . . .
C9 C 0.74748(17) 0.41875(13) 0.46179(7) 0.0299(3) Uani 1 1 d . . . . .
H9 H 0.6821 0.3933 0.5034 0.036 Uiso 1 1 calc R U . . .
C10 C 0.85673(17) 0.53346(13) 0.46237(7) 0.0303(3) Uani 1 1 d . . . . .
H10 H 0.8630 0.5866 0.5036 0.036 Uiso 1 1 calc R U . . .
C11 C 0.95719(16) 0.57165(12) 0.40324(7) 0.0280(3) Uani 1 1 d . . . . .
H11 H 1.0328 0.6500 0.4038 0.034 Uiso 1 1 calc R U . . .
C12 C 0.94451(16) 0.49293(12) 0.34358(7) 0.0251(3) Uani 1 1 d . . . . .
C13 C 1.04939(16) 0.51199(11) 0.27587(7) 0.0248(3) Uani 1 1 d . . . . .
C14 C 1.05711(17) 0.62689(12) 0.23560(7) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.9354(2) 0.65883(15) 0.20291(9) 0.0406(4) Uani 1 1 d . . . . .
H15 H 0.8286 0.6070 0.2037 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9739(3) 0.77037(17) 0.16830(10) 0.0561(5) Uani 1 1 d . . . . .
H16 H 0.8922 0.7943 0.1452 0.067 Uiso 1 1 calc R U . . .
C17 C 1.1294(3) 0.84569(16) 0.16756(11) 0.0581(5) Uani 1 1 d . . . . .
H17 H 1.1528 0.9204 0.1435 0.070 Uiso 1 1 calc R U . . .
C18 C 1.2502(2) 0.81486(14) 0.20081(9) 0.0459(4) Uani 1 1 d . . . . .
H18 H 1.3564 0.8677 0.2005 0.055 Uiso 1 1 calc R U . . .
C19 C 1.21416(18) 0.70460(12) 0.23498(8) 0.0323(3) Uani 1 1 d . . . . .
C20 C 1.31747(17) 0.64735(12) 0.27238(8) 0.0308(3) Uani 1 1 d . . . . .
C21 C 1.48283(19) 0.68417(15) 0.28337(9) 0.0413(4) Uani 1 1 d . . . . .
H21 H 1.5474 0.7601 0.2669 0.050 Uiso 1 1 calc R U . . .
C22 C 1.55008(19) 0.60807(17) 0.31864(9) 0.0465(4) Uani 1 1 d . . . . .
H22 H 1.6622 0.6316 0.3260 0.056 Uiso 1 1 calc R U . . .
C23 C 1.4563(2) 0.49781(17) 0.34342(9) 0.0445(4) Uani 1 1 d . . . . .
H23 H 1.5051 0.4472 0.3680 0.053 Uiso 1 1 calc R U . . .
C24 C 1.29178(18) 0.45984(14) 0.33291(8) 0.0349(3) Uani 1 1 d . . . . .
H24 H 1.2278 0.3843 0.3503 0.042 Uiso 1 1 calc R U . . .
C25 C 1.22403(16) 0.53506(12) 0.29649(7) 0.0266(3) Uani 1 1 d . . . . .
C26 C 1.16175(17) 0.44005(12) 0.12655(7) 0.0306(3) Uani 1 1 d . . . . .
C27 C 1.1467(2) 0.52581(14) 0.07777(8) 0.0382(4) Uani 1 1 d . . . . .
H27 H 1.0439 0.5300 0.0653 0.046 Uiso 1 1 calc R U . . .
C28 C 1.2806(2) 0.60548(15) 0.04703(9) 0.0474(4) Uani 1 1 d . . . . .
H28 H 1.2679 0.6631 0.0135 0.057 Uiso 1 1 calc R U . . .
C29 C 1.4315(2) 0.60254(16) 0.06414(9) 0.0484(4) Uani 1 1 d . . . . .
C30 C 1.4469(2) 0.51563(17) 0.11142(10) 0.0479(4) Uani 1 1 d . . . . .
H30 H 1.5500 0.5111 0.1230 0.057 Uiso 1 1 calc R U . . .
C31 C 1.31372(19) 0.43462(15) 0.14229(8) 0.0387(4) Uani 1 1 d . . . . .
H31 H 1.3267 0.3752 0.1744 0.046 Uiso 1 1 calc R U . . .
C32 C 1.5776(3) 0.69426(19) 0.03386(13) 0.0719(7) Uani 1 1 d . . . . .
H32A H 1.5541 0.7150 -0.0159 0.108 Uiso 1 1 calc R U . . .
H32B H 1.6659 0.6600 0.0321 0.108 Uiso 1 1 calc R U . . .
H32C H 1.6073 0.7671 0.0658 0.108 Uiso 1 1 calc R U . . .
C33 C 0.9820(2) 0.20521(14) 0.05909(8) 0.0420(4) Uani 1 1 d . . . . .
H33A H 1.0366 0.2772 0.0306 0.050 Uiso 1 1 calc R U . . .
H33B H 0.8862 0.1576 0.0307 0.050 Uiso 1 1 calc R U . . .
C34 C 1.0927(3) 0.12932(16) 0.06845(11) 0.0574(5) Uani 1 1 d . . . . .
H34A H 1.1883 0.1764 0.0961 0.086 Uiso 1 1 calc R U . . .
H34B H 1.1234 0.1059 0.0199 0.086 Uiso 1 1 calc R U . . .
H34C H 1.0380 0.0567 0.0954 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6997(2) 0.05015(14) 0.13600(9) 0.0455(4) Uani 1 1 d . . . . .
H35A H 0.6613 -0.0085 0.1754 0.055 Uiso 1 1 calc R U . . .
H35B H 0.7665 0.0182 0.1027 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5578(3) 0.06221(18) 0.09297(10) 0.0635(6) Uani 1 1 d . . . . .
H36A H 0.4935 0.0967 0.1253 0.095 Uiso 1 1 calc R U . . .
H36B H 0.4928 -0.0176 0.0743 0.095 Uiso 1 1 calc R U . . .
H36C H 0.5955 0.1153 0.0515 0.095 Uiso 1 1 calc R U . . .
C37 C 0.61283(17) 0.13198(12) 0.27838(7) 0.0287(3) Uani 1 1 d . . . . .
C38 C 0.47183(17) 0.16172(12) 0.27508(8) 0.0322(3) Uani 1 1 d . . . . .
H38 H 0.4665 0.2263 0.2455 0.039 Uiso 1 1 calc R U . . .
C39 C 0.33905(17) 0.09879(13) 0.31424(8) 0.0320(3) Uani 1 1 d . . . . .
H39 H 0.2443 0.1209 0.3111 0.038 Uiso 1 1 calc R U . . .
C40 C 0.34286(17) 0.00323(12) 0.35832(7) 0.0290(3) Uani 1 1 d . . . . .
C41 C 0.48330(17) -0.02705(12) 0.36112(8) 0.0305(3) Uani 1 1 d . . . . .
H41 H 0.4884 -0.0920 0.3904 0.037 Uiso 1 1 calc R U . . .
C42 C 0.61630(17) 0.03601(12) 0.32181(7) 0.0300(3) Uani 1 1 d . . . . .
H42 H 0.7107 0.0134 0.3246 0.036 Uiso 1 1 calc R U . . .
C43 C 0.20214(17) -0.06049(12) 0.40247(8) 0.0297(3) Uani 1 1 d . . . . .
C44 C 0.04791(17) -0.08298(12) 0.37536(8) 0.0325(3) Uani 1 1 d . . . . .
H44 H 0.0324 -0.0623 0.3263 0.039 Uiso 1 1 calc R U . . .
C45 C -0.08415(17) -0.13491(12) 0.41823(8) 0.0329(3) Uani 1 1 d . . . . .
H45 H -0.1886 -0.1503 0.3984 0.039 Uiso 1 1 calc R U . . .
C46 C -0.06226(17) -0.16415(12) 0.49015(8) 0.0301(3) Uani 1 1 d . . . . .
C47 C 0.09072(18) -0.14523(12) 0.51780(8) 0.0316(3) Uani 1 1 d . . . . .
H47 H 0.1059 -0.1671 0.5666 0.038 Uiso 1 1 calc R U . . .
C48 C 0.22086(17) -0.09465(12) 0.47425(8) 0.0312(3) Uani 1 1 d . . . . .
H48 H 0.3250 -0.0829 0.4935 0.037 Uiso 1 1 calc R U . . .
C49 C -0.34079(18) -0.24136(15) 0.51086(9) 0.0426(4) Uani 1 1 d . . . . .
H49A H -0.3597 -0.1677 0.4940 0.064 Uiso 1 1 calc R U . . .
H49B H -0.4156 -0.2760 0.5500 0.064 Uiso 1 1 calc R U . . .
H49C H -0.3565 -0.2999 0.4696 0.064 Uiso 1 1 calc R U . . .
O1 O -0.18239(12) -0.21308(9) 0.53833(6) 0.0361(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3931(18) . ?
C1 C6 1.3997(18) . ?
C1 C13 1.5305(17) . ?
C2 C3 1.4106(19) . ?
C2 C26 1.4981(18) . ?
C3 C4 1.4100(19) . ?
C3 C33 1.5190(19) . ?
C4 C5 1.4076(19) . ?
C4 C35 1.5179(19) . ?
C5 C6 1.3959(18) . ?
C5 C37 1.4965(18) . ?
C6 C7 1.4802(18) . ?
C7 C8 1.3946(18) . ?
C7 C12 1.4025(18) . ?
C8 C9 1.3903(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3895(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3827(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.5230(17) . ?
C13 C25 1.5241(18) . ?
C13 C14 1.5262(18) . ?
C14 C15 1.378(2) . ?
C14 C19 1.403(2) . ?
C15 C16 1.405(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.460(2) . ?
C20 C25 1.3974(19) . ?
C20 C21 1.400(2) . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.389(2) . ?
C26 C31 1.391(2) . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 C32 1.515(2) . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.393(2) . ?
C37 C42 1.3938(19) . ?
C38 C39 1.3869(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(2) . ?
C40 C43 1.4868(18) . ?
C41 C42 1.3902(19) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C48 1.398(2) . ?
C44 C45 1.390(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(2) . ?
C45 H45 0.9500 . ?
C46 O1 1.3707(16) . ?
C46 C47 1.389(2) . ?
C47 C48 1.3819(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O1 1.4189(19) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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 C1 C6 121.12(12) . . ?
C2 C1 C13 128.19(12) . . ?
C6 C1 C13 110.69(11) . . ?
C1 C2 C3 118.72(12) . . ?
C1 C2 C26 119.42(12) . . ?
C3 C2 C26 121.85(12) . . ?
C4 C3 C2 120.26(13) . . ?
C4 C3 C33 120.72(13) . . ?
C2 C3 C33 118.99(13) . . ?
C5 C4 C3 120.29(13) . . ?
C5 C4 C35 118.66(13) . . ?
C3 C4 C35 120.99(13) . . ?
C6 C5 C4 118.97(12) . . ?
C6 C5 C37 119.34(12) . . ?
C4 C5 C37 121.63(12) . . ?
C5 C6 C1 120.60(12) . . ?
C5 C6 C7 130.75(12) . . ?
C1 C6 C7 108.64(11) . . ?
C8 C7 C12 119.47(12) . . ?
C8 C7 C6 132.47(12) . . ?
C12 C7 C6 108.02(11) . . ?
C9 C8 C7 118.86(12) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 120.96(13) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.73(12) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 118.43(13) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 121.47(12) . . ?
C11 C12 C13 127.33(12) . . ?
C7 C12 C13 111.15(11) . . ?
C12 C13 C25 111.68(11) . . ?
C12 C13 C14 113.48(11) . . ?
C25 C13 C14 101.27(11) . . ?
C12 C13 C1 101.38(10) . . ?
C25 C13 C1 114.20(11) . . ?
C14 C13 C1 115.34(11) . . ?
C15 C14 C19 120.69(14) . . ?
C15 C14 C13 128.91(13) . . ?
C19 C14 C13 110.40(12) . . ?
C14 C15 C16 117.98(16) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.76(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 121.37(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.59(17) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C14 120.61(15) . . ?
C18 C19 C20 130.52(15) . . ?
C14 C19 C20 108.85(12) . . ?
C25 C20 C21 120.04(14) . . ?
C25 C20 C19 108.55(12) . . ?
C21 C20 C19 131.34(14) . . ?
C22 C21 C20 118.70(15) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.85(15) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 121.17(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.18(15) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C20 121.03(13) . . ?
C24 C25 C13 128.05(13) . . ?
C20 C25 C13 110.91(12) . . ?
C27 C26 C31 118.25(14) . . ?
C27 C26 C2 121.25(14) . . ?
C31 C26 C2 120.45(13) . . ?
C28 C27 C26 120.56(16) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 121.31(17) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 118.34(15) . . ?
C28 C29 C32 121.07(19) . . ?
C30 C29 C32 120.57(19) . . ?
C29 C30 C31 121.00(17) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 120.51(16) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 C34 112.09(14) . . ?
C3 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C3 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C35 C36 112.19(15) . . ?
C4 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C4 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.96(13) . . ?
C38 C37 C5 119.71(12) . . ?
C42 C37 C5 122.25(13) . . ?
C39 C38 C37 121.25(13) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.83(14) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 117.88(13) . . ?
C41 C40 C43 121.63(13) . . ?
C39 C40 C43 120.45(13) . . ?
C42 C41 C40 121.25(13) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 120.82(14) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 117.74(13) . . ?
C44 C43 C40 121.39(13) . . ?
C48 C43 C40 120.79(13) . . ?
C45 C44 C43 121.65(14) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 119.45(14) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
O1 C46 C45 124.99(14) . . ?
O1 C46 C47 115.14(13) . . ?
C45 C46 C47 119.87(13) . . ?
C48 C47 C46 119.98(13) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 121.25(14) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 O1 C49 117.01(12) . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_rk174_kotora_org
_database_code_depnum_ccdc_archive 'CCDC 1542107'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 O'
_chemical_formula_sum            'C43 H36 O'
_chemical_formula_weight         568.72
_chemical_compound_source        'synthesized by the authors'

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4308(2)
_cell_length_b                   17.6455(3)
_cell_length_c                   18.5101(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7640(10)
_cell_angle_gamma                90
_cell_volume                     3076.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.4873
_cell_measurement_theta_max      27.5061

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.579
_exptl_crystal_size_min          0.224
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21163
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7059
_reflns_number_gt                5819
_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 Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0551P)²+1.0107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7059
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.57983(11) 0.56476(6) 0.17830(6) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.68421(11) 0.55030(6) 0.12963(6) 0.0184(2) Uani 1 1 d . . . . .
C3 C 0.68054(12) 0.59094(6) 0.06379(6) 0.0201(2) Uani 1 1 d . . . . .
C4 C 0.57459(12) 0.64596(6) 0.04910(6) 0.0199(2) Uani 1 1 d . . . . .
C5 C 0.47042(12) 0.66056(6) 0.09936(6) 0.0193(2) Uani 1 1 d . . . . .
C6 C 0.47140(11) 0.61777(6) 0.16285(6) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.36881(11) 0.61413(6) 0.22073(6) 0.0186(2) Uani 1 1 d . . . . .
C8 C 0.23725(12) 0.64838(6) 0.22909(6) 0.0221(2) Uani 1 1 d . . . . .
H8 H 0.2011 0.6847 0.1950 0.027 Uiso 1 1 calc R U . . .
C9 C 0.15994(12) 0.62825(7) 0.28844(7) 0.0239(2) Uani 1 1 d . . . . .
H9 H 0.0696 0.6507 0.2943 0.029 Uiso 1 1 calc R U . . .
C10 C 0.21230(13) 0.57601(7) 0.33926(6) 0.0240(2) Uani 1 1 d . . . . .
H10 H 0.1581 0.5635 0.3795 0.029 Uiso 1 1 calc R U . . .
C11 C 0.34354(12) 0.54193(7) 0.33143(6) 0.0217(2) Uani 1 1 d . . . . .
H11 H 0.3800 0.5063 0.3660 0.026 Uiso 1 1 calc R U . . .
C12 C 0.41962(12) 0.56110(6) 0.27221(6) 0.0188(2) Uani 1 1 d . . . . .
C13 C 0.56202(11) 0.52866(6) 0.25249(6) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.67798(12) 0.54939(7) 0.30957(6) 0.0204(2) Uani 1 1 d . . . . .
C15 C 0.72209(13) 0.62085(7) 0.33205(7) 0.0260(3) Uani 1 1 d . . . . .
H15 H 0.6845 0.6650 0.3089 0.031 Uiso 1 1 calc R U . . .
C16 C 0.82286(13) 0.62648(8) 0.38945(7) 0.0326(3) Uani 1 1 d . . . . .
H16 H 0.8540 0.6750 0.4058 0.039 Uiso 1 1 calc R U . . .
C17 C 0.87806(13) 0.56180(9) 0.42289(7) 0.0345(3) Uani 1 1 d . . . . .
H17 H 0.9455 0.5667 0.4624 0.041 Uiso 1 1 calc R U . . .
C18 C 0.83644(13) 0.49018(8) 0.39962(7) 0.0308(3) Uani 1 1 d . . . . .
H18 H 0.8762 0.4461 0.4221 0.037 Uiso 1 1 calc R U . . .
C19 C 0.73516(12) 0.48408(7) 0.34262(6) 0.0228(2) Uani 1 1 d . . . . .
C20 C 0.66696(12) 0.41760(7) 0.30846(6) 0.0224(2) Uani 1 1 d . . . . .
C21 C 0.68618(14) 0.34013(7) 0.32057(7) 0.0300(3) Uani 1 1 d . . . . .
H21 H 0.7558 0.3226 0.3554 0.036 Uiso 1 1 calc R U . . .
C22 C 0.60211(15) 0.28911(7) 0.28096(8) 0.0345(3) Uani 1 1 d . . . . .
H22 H 0.6153 0.2362 0.2883 0.041 Uiso 1 1 calc R U . . .
C23 C 0.49866(14) 0.31457(7) 0.23059(8) 0.0319(3) Uani 1 1 d . . . . .
H23 H 0.4409 0.2790 0.2043 0.038 Uiso 1 1 calc R U . . .
C24 C 0.47906(13) 0.39168(7) 0.21838(7) 0.0252(2) Uani 1 1 d . . . . .
H24 H 0.4076 0.4090 0.1844 0.030 Uiso 1 1 calc R U . . .
C25 C 0.56491(12) 0.44255(6) 0.25632(6) 0.0192(2) Uani 1 1 d . . . . .
C26 C 0.79280(12) 0.48995(6) 0.14542(6) 0.0195(2) Uani 1 1 d . . . . .
C27 C 0.91969(12) 0.50494(7) 0.18415(7) 0.0250(2) Uani 1 1 d . . . . .
H27 H 0.9388 0.5548 0.2014 0.030 Uiso 1 1 calc R U . . .
C28 C 1.01897(13) 0.44778(8) 0.19799(7) 0.0290(3) Uani 1 1 d . . . . .
H28 H 1.1051 0.4592 0.2245 0.035 Uiso 1 1 calc R U . . .
C29 C 0.99430(13) 0.37428(7) 0.17367(7) 0.0271(3) Uani 1 1 d . . . . .
C30 C 0.86663(13) 0.35916(7) 0.13594(7) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.8470 0.3091 0.1195 0.032 Uiso 1 1 calc R U . . .
C31 C 0.76740(13) 0.41582(7) 0.12188(6) 0.0233(2) Uani 1 1 d . . . . .
H31 H 0.6809 0.4041 0.0959 0.028 Uiso 1 1 calc R U . . .
C32 C 1.10363(16) 0.31250(9) 0.18629(8) 0.0407(3) Uani 1 1 d . . . . .
H32A H 1.0556 0.2643 0.1948 0.061 Uiso 1 1 calc R U . . .
H32B H 1.1655 0.3253 0.2286 0.061 Uiso 1 1 calc R U . . .
H32C H 1.1608 0.3079 0.1437 0.061 Uiso 1 1 calc R U . . .
C33 C 0.78802(13) 0.57243(7) 0.00816(7) 0.0273(3) Uani 1 1 d . . . . .
H33A H 0.8763 0.5537 0.0332 0.033 Uiso 1 1 calc R U . . .
H33B H 0.8114 0.6192 -0.0184 0.033 Uiso 1 1 calc R U . . .
C34 C 0.73203(18) 0.51242(8) -0.04590(7) 0.0385(3) Uani 1 1 d . . . . .
H34A H 0.7156 0.4648 -0.0203 0.058 Uiso 1 1 calc R U . . .
H34B H 0.8020 0.5041 -0.0826 0.058 Uiso 1 1 calc R U . . .
H34C H 0.6427 0.5300 -0.0694 0.058 Uiso 1 1 calc R U . . .
C35 C 0.57248(13) 0.69050(7) -0.02113(6) 0.0232(2) Uani 1 1 d . . . . .
H35A H 0.4734 0.7050 -0.0348 0.028 Uiso 1 1 calc R U . . .
H35B H 0.6070 0.6576 -0.0599 0.028 Uiso 1 1 calc R U . . .
C36 C 0.66375(15) 0.76189(7) -0.01589(7) 0.0318(3) Uani 1 1 d . . . . .
H36A H 0.6238 0.7972 0.0185 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6654 0.7859 -0.0636 0.048 Uiso 1 1 calc R U . . .
H36C H 0.7607 0.7483 0.0007 0.048 Uiso 1 1 calc R U . . .
C37 C 0.36371(12) 0.72248(6) 0.08630(6) 0.0197(2) Uani 1 1 d . . . . .
C38 C 0.23745(13) 0.71171(7) 0.04587(7) 0.0249(2) Uani 1 1 d . . . . .
H38 H 0.2161 0.6629 0.0266 0.030 Uiso 1 1 calc R U . . .
C39 C 0.14136(13) 0.77065(7) 0.03292(6) 0.0245(2) Uani 1 1 d . . . . .
H39 H 0.0553 0.7619 0.0054 0.029 Uiso 1 1 calc R U . . .
C40 C 0.17202(12) 0.84221(6) 0.06048(6) 0.0215(2) Uani 1 1 d . . . . .
C41 C 0.29661(13) 0.85372(7) 0.10252(7) 0.0257(3) Uani 1 1 d . . . . .
H41 H 0.3170 0.9023 0.1226 0.031 Uiso 1 1 calc R U . . .
C42 C 0.39075(12) 0.79445(7) 0.11511(6) 0.0231(2) Uani 1 1 d . . . . .
H42 H 0.4754 0.8029 0.1439 0.028 Uiso 1 1 calc R U . . .
C43 C -0.03600(14) 0.89630(8) 0.00361(7) 0.0312(3) Uani 1 1 d . . . . .
H43A H -0.0102 0.8793 -0.0444 0.047 Uiso 1 1 calc R U . . .
H43B H -0.0856 0.9450 -0.0007 0.047 Uiso 1 1 calc R U . . .
H43C H -0.0984 0.8587 0.0247 0.047 Uiso 1 1 calc R U . . .
O1 O 0.08848(9) 0.90485(5) 0.04884(5) 0.0284(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3897(15) . ?
C1 C6 1.4051(15) . ?
C1 C13 1.5303(14) . ?
C2 C3 1.4130(15) . ?
C2 C26 1.4965(15) . ?
C3 C4 1.4102(16) . ?
C3 C33 1.5150(16) . ?
C4 C5 1.4089(16) . ?
C4 C35 1.5183(15) . ?
C5 C6 1.3964(15) . ?
C5 C37 1.4972(15) . ?
C6 C7 1.4793(15) . ?
C7 C8 1.3954(16) . ?
C7 C12 1.4032(15) . ?
C8 C9 1.3935(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3907(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3899(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3809(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.5204(15) . ?
C13 C25 1.5213(15) . ?
C13 C14 1.5279(15) . ?
C14 C15 1.3856(16) . ?
C14 C19 1.4005(16) . ?
C15 C16 1.3944(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3928(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.4664(17) . ?
C20 C21 1.3957(17) . ?
C20 C25 1.4007(15) . ?
C21 C22 1.3858(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3910(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3902(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3783(16) . ?
C24 H24 0.9500 . ?
C26 C27 1.3904(16) . ?
C26 C31 1.3957(16) . ?
C27 C28 1.3914(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3888(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.3883(18) . ?
C29 C32 1.5109(17) . ?
C30 C31 1.3855(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.5330(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.5261(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3887(16) . ?
C37 C42 1.3962(16) . ?
C38 C39 1.3927(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.3871(16) . ?
C39 H39 0.9500 . ?
C40 O1 1.3683(13) . ?
C40 C41 1.3926(16) . ?
C41 C42 1.3843(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O1 1.4167(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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 C1 C6 121.43(10) . . ?
C2 C1 C13 128.11(10) . . ?
C6 C1 C13 110.45(9) . . ?
C1 C2 C3 118.51(10) . . ?
C1 C2 C26 120.23(10) . . ?
C3 C2 C26 121.18(10) . . ?
C4 C3 C2 120.22(10) . . ?
C4 C3 C33 120.56(10) . . ?
C2 C3 C33 119.17(10) . . ?
C5 C4 C3 120.58(10) . . ?
C5 C4 C35 119.34(10) . . ?
C3 C4 C35 120.09(10) . . ?
C6 C5 C4 118.70(10) . . ?
C6 C5 C37 120.50(10) . . ?
C4 C5 C37 120.76(10) . . ?
C5 C6 C1 120.43(10) . . ?
C5 C6 C7 130.92(10) . . ?
C1 C6 C7 108.58(9) . . ?
C8 C7 C12 119.33(10) . . ?
C8 C7 C6 132.66(10) . . ?
C12 C7 C6 107.87(9) . . ?
C9 C8 C7 118.61(11) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 121.33(11) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.35(11) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.44(11) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 121.94(10) . . ?
C11 C12 C13 126.67(10) . . ?
C7 C12 C13 111.39(9) . . ?
C12 C13 C25 112.26(9) . . ?
C12 C13 C14 110.79(9) . . ?
C25 C13 C14 101.32(9) . . ?
C12 C13 C1 101.26(9) . . ?
C25 C13 C1 117.07(9) . . ?
C14 C13 C1 114.52(9) . . ?
C15 C14 C19 120.93(11) . . ?
C15 C14 C13 128.32(11) . . ?
C19 C14 C13 110.66(10) . . ?
C14 C15 C16 118.51(12) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.56(12) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.12(12) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.66(13) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C14 120.18(12) . . ?
C18 C19 C20 131.23(11) . . ?
C14 C19 C20 108.56(10) . . ?
C21 C20 C25 119.88(11) . . ?
C21 C20 C19 131.56(11) . . ?
C25 C20 C19 108.55(10) . . ?
C22 C21 C20 119.00(12) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.64(12) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.57(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 118.97(11) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C20 120.90(11) . . ?
C24 C25 C13 128.17(10) . . ?
C20 C25 C13 110.87(10) . . ?
C27 C26 C31 118.02(10) . . ?
C27 C26 C2 121.96(10) . . ?
C31 C26 C2 120.02(10) . . ?
C26 C27 C28 120.78(11) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 121.10(11) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 118.04(11) . . ?
C30 C29 C32 120.53(12) . . ?
C28 C29 C32 121.41(12) . . ?
C31 C30 C29 121.16(12) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C26 120.89(11) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 C34 111.83(11) . . ?
C3 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C3 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C35 C36 112.88(10) . . ?
C4 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C4 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.81(10) . . ?
C38 C37 C5 122.64(10) . . ?
C42 C37 C5 119.55(10) . . ?
C37 C38 C39 121.63(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 119.62(11) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
O1 C40 C39 124.69(10) . . ?
O1 C40 C41 115.73(10) . . ?
C39 C40 C41 119.57(10) . . ?
C42 C41 C40 120.07(11) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 121.26(11) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 O1 C43 117.48(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 0.74(16) . . . . ?
C13 C1 C2 C3 -179.65(10) . . . . ?
C6 C1 C2 C26 -176.01(10) . . . . ?
C13 C1 C2 C26 3.60(17) . . . . ?
C1 C2 C3 C4 1.34(16) . . . . ?
C26 C2 C3 C4 178.06(10) . . . . ?
C1 C2 C3 C33 -176.24(10) . . . . ?
C26 C2 C3 C33 0.47(16) . . . . ?
C2 C3 C4 C5 -0.67(16) . . . . ?
C33 C3 C4 C5 176.89(10) . . . . ?
C2 C3 C4 C35 178.93(10) . . . . ?
C33 C3 C4 C35 -3.52(16) . . . . ?
C3 C4 C5 C6 -2.08(16) . . . . ?
C35 C4 C5 C6 178.32(10) . . . . ?
C3 C4 C5 C37 175.85(10) . . . . ?
C35 C4 C5 C37 -3.75(16) . . . . ?
C4 C5 C6 C1 4.15(16) . . . . ?
C37 C5 C6 C1 -173.78(10) . . . . ?
C4 C5 C6 C7 -172.42(11) . . . . ?
C37 C5 C6 C7 9.65(18) . . . . ?
C2 C1 C6 C5 -3.55(16) . . . . ?
C13 C1 C6 C5 176.78(9) . . . . ?
C2 C1 C6 C7 173.71(10) . . . . ?
C13 C1 C6 C7 -5.96(12) . . . . ?
C5 C6 C7 C8 3.7(2) . . . . ?
C1 C6 C7 C8 -173.16(11) . . . . ?
C5 C6 C7 C12 179.32(11) . . . . ?
C1 C6 C7 C12 2.44(12) . . . . ?
C12 C7 C8 C9 -0.39(16) . . . . ?
C6 C7 C8 C9 174.80(11) . . . . ?
C7 C8 C9 C10 0.89(17) . . . . ?
C8 C9 C10 C11 -0.62(18) . . . . ?
C9 C10 C11 C12 -0.15(17) . . . . ?
C10 C11 C12 C7 0.65(17) . . . . ?
C10 C11 C12 C13 -177.88(10) . . . . ?
C8 C7 C12 C11 -0.38(16) . . . . ?
C6 C7 C12 C11 -176.66(10) . . . . ?
C8 C7 C12 C13 178.36(10) . . . . ?
C6 C7 C12 C13 2.07(12) . . . . ?
C11 C12 C13 C25 47.75(15) . . . . ?
C7 C12 C13 C25 -130.91(10) . . . . ?
C11 C12 C13 C14 -64.71(14) . . . . ?
C7 C12 C13 C14 116.63(10) . . . . ?
C11 C12 C13 C1 173.40(11) . . . . ?
C7 C12 C13 C1 -5.26(11) . . . . ?
C2 C1 C13 C12 -172.88(11) . . . . ?
C6 C1 C13 C12 6.76(11) . . . . ?
C2 C1 C13 C25 -50.51(15) . . . . ?
C6 C1 C13 C25 129.14(10) . . . . ?
C2 C1 C13 C14 67.87(14) . . . . ?
C6 C1 C13 C14 -112.48(10) . . . . ?
C12 C13 C14 C15 -58.90(15) . . . . ?
C25 C13 C14 C15 -178.19(11) . . . . ?
C1 C13 C14 C15 54.85(15) . . . . ?
C12 C13 C14 C19 117.63(10) . . . . ?
C25 C13 C14 C19 -1.66(11) . . . . ?
C1 C13 C14 C19 -128.62(10) . . . . ?
C19 C14 C15 C16 -1.29(17) . . . . ?
C13 C14 C15 C16 174.92(11) . . . . ?
C14 C15 C16 C17 0.37(18) . . . . ?
C15 C16 C17 C18 0.97(19) . . . . ?
C16 C17 C18 C19 -1.36(19) . . . . ?
C17 C18 C19 C14 0.43(18) . . . . ?
C17 C18 C19 C20 -177.30(12) . . . . ?
C15 C14 C19 C18 0.90(17) . . . . ?
C13 C14 C19 C18 -175.92(10) . . . . ?
C15 C14 C19 C20 179.10(10) . . . . ?
C13 C14 C19 C20 2.28(12) . . . . ?
C18 C19 C20 C21 -2.8(2) . . . . ?
C14 C19 C20 C21 179.27(12) . . . . ?
C18 C19 C20 C25 175.96(12) . . . . ?
C14 C19 C20 C25 -1.97(13) . . . . ?
C25 C20 C21 C22 -0.70(18) . . . . ?
C19 C20 C21 C22 177.95(12) . . . . ?
C20 C21 C22 C23 -0.9(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C24 C25 C20 -2.42(18) . . . . ?
C23 C24 C25 C13 -179.36(11) . . . . ?
C21 C20 C25 C24 2.39(17) . . . . ?
C19 C20 C25 C24 -176.54(10) . . . . ?
C21 C20 C25 C13 179.82(10) . . . . ?
C19 C20 C25 C13 0.89(13) . . . . ?
C12 C13 C25 C24 59.38(15) . . . . ?
C14 C13 C25 C24 177.61(11) . . . . ?
C1 C13 C25 C24 -57.11(16) . . . . ?
C12 C13 C25 C20 -117.81(10) . . . . ?
C14 C13 C25 C20 0.42(12) . . . . ?
C1 C13 C25 C20 125.70(10) . . . . ?
C1 C2 C26 C27 -88.69(14) . . . . ?
C3 C2 C26 C27 94.65(14) . . . . ?
C1 C2 C26 C31 90.48(13) . . . . ?
C3 C2 C26 C31 -86.18(14) . . . . ?
C31 C26 C27 C28 0.92(17) . . . . ?
C2 C26 C27 C28 -179.90(11) . . . . ?
C26 C27 C28 C29 -0.07(19) . . . . ?
C27 C28 C29 C30 -0.87(19) . . . . ?
C27 C28 C29 C32 177.92(12) . . . . ?
C28 C29 C30 C31 0.97(18) . . . . ?
C32 C29 C30 C31 -177.83(12) . . . . ?
C29 C30 C31 C26 -0.13(18) . . . . ?
C27 C26 C31 C30 -0.82(17) . . . . ?
C2 C26 C31 C30 179.98(11) . . . . ?
C4 C3 C33 C34 -85.85(13) . . . . ?
C2 C3 C33 C34 91.73(13) . . . . ?
C5 C4 C35 C36 91.83(13) . . . . ?
C3 C4 C35 C36 -87.77(13) . . . . ?
C6 C5 C37 C38 -96.05(14) . . . . ?
C4 C5 C37 C38 86.06(14) . . . . ?
C6 C5 C37 C42 84.37(14) . . . . ?
C4 C5 C37 C42 -93.52(13) . . . . ?
C42 C37 C38 C39 1.22(18) . . . . ?
C5 C37 C38 C39 -178.37(11) . . . . ?
C37 C38 C39 C40 0.42(19) . . . . ?
C38 C39 C40 O1 177.30(11) . . . . ?
C38 C39 C40 C41 -1.84(18) . . . . ?
O1 C40 C41 C42 -177.61(11) . . . . ?
C39 C40 C41 C42 1.61(18) . . . . ?
C40 C41 C42 C37 0.07(18) . . . . ?
C38 C37 C42 C41 -1.46(17) . . . . ?
C5 C37 C42 C41 178.14(11) . . . . ?
C39 C40 O1 C43 -1.98(17) . . . . ?
C41 C40 O1 C43 177.19(11) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.246
_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_cu_rk414_kotora
_database_code_depnum_ccdc_archive 'CCDC 1542113'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H50 B10 O'
_chemical_formula_sum            'C51 H50 B10 O'
_chemical_formula_weight         787.01
_chemical_compound_source        'synthesized by the authors'


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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9235(4)
_cell_length_b                   9.1410(2)
_cell_length_c                   28.7305(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.7280(10)
_cell_angle_gamma                90
_cell_volume                     4366.86(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3.3264
_cell_measurement_theta_max      72.1154

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48496
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8591
_reflns_number_gt                7272
_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 Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0602P)²+1.6141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8591
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.69115(8) 0.71236(15) 0.37900(5) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.73854(8) 0.69422(15) 0.42363(5) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.80392(8) 0.59529(15) 0.42917(5) 0.0282(3) Uani 1 1 d . . . . .
C4 C 0.81985(8) 0.51673(15) 0.38978(5) 0.0292(3) Uani 1 1 d . . . . .
C5 C 0.77123(8) 0.53660(15) 0.34494(5) 0.0274(3) Uani 1 1 d . . . . .
C6 C 0.70794(8) 0.63697(15) 0.33951(5) 0.0264(3) Uani 1 1 d . . . . .
C7 C 0.64905(8) 0.68348(15) 0.29704(5) 0.0293(3) Uani 1 1 d . . . . .
C8 C 0.64247(9) 0.65291(17) 0.24895(5) 0.0350(3) Uani 1 1 d . . . . .
H996 H 0.6794 0.5885 0.2383 0.042 Uiso 1 1 calc R U . . .
C9 C 0.58087(11) 0.7185(2) 0.21683(6) 0.0432(4) Uani 1 1 d . . . . .
H999 H 0.5759 0.6983 0.1840 0.052 Uiso 1 1 calc R U . . .
C10 C 0.52663(11) 0.8127(2) 0.23191(6) 0.0480(4) Uani 1 1 d . . . . .
H998 H 0.4849 0.8559 0.2094 0.058 Uiso 1 1 calc R U . . .
C11 C 0.53291(10) 0.84457(19) 0.27990(6) 0.0421(4) Uani 1 1 d . . . . .
H997 H 0.4960 0.9092 0.2904 0.050 Uiso 1 1 calc R U . . .
C12 C 0.59434(9) 0.77968(16) 0.31189(5) 0.0316(3) Uani 1 1 d . . . . .
C13 C 0.61191(8) 0.79687(15) 0.36549(5) 0.0291(3) Uani 1 1 d . . . . .
C14 C 0.54767(8) 0.72400(17) 0.38880(5) 0.0326(3) Uani 1 1 d . . . . .
C15 C 0.52395(9) 0.57904(19) 0.38615(6) 0.0410(4) Uani 1 1 d . . . . .
H15 H 0.5455 0.5123 0.3665 0.049 Uiso 1 1 calc R U . . .
C16 C 0.46820(10) 0.5329(2) 0.41270(7) 0.0528(5) Uani 1 1 d . . . . .
H16 H 0.4513 0.4337 0.4111 0.063 Uiso 1 1 calc R U . . .
C17 C 0.43700(11) 0.6292(2) 0.44149(7) 0.0556(5) Uani 1 1 d . . . . .
H17 H 0.3996 0.5950 0.4599 0.067 Uiso 1 1 calc R U . . .
C18 C 0.45945(10) 0.7750(2) 0.44390(6) 0.0487(4) Uani 1 1 d . . . . .
H18 H 0.4373 0.8413 0.4635 0.058 Uiso 1 1 calc R U . . .
C19 C 0.51561(9) 0.82313(19) 0.41692(6) 0.0366(3) Uani 1 1 d . . . . .
C20 C 0.55347(9) 0.96548(18) 0.41334(6) 0.0364(3) Uani 1 1 d . . . . .
C21 C 0.54344(11) 1.0977(2) 0.43527(6) 0.0463(4) Uani 1 1 d . . . . .
H21 H 0.5055 1.1069 0.4557 0.056 Uiso 1 1 calc R U . . .
C22 C 0.58956(12) 1.2152(2) 0.42682(7) 0.0514(5) Uani 1 1 d . . . . .
H22 H 0.5838 1.3058 0.4420 0.062 Uiso 1 1 calc R U . . .
C23 C 0.64429(12) 1.20418(19) 0.39659(7) 0.0480(4) Uani 1 1 d . . . . .
H23 H 0.6749 1.2873 0.3910 0.058 Uiso 1 1 calc R U . . .
C24 C 0.65467(10) 1.07168(17) 0.37435(6) 0.0392(4) Uani 1 1 d . . . . .
H24 H 0.6918 1.0635 0.3534 0.047 Uiso 1 1 calc R U . . .
C25 C 0.60971(9) 0.95308(16) 0.38349(5) 0.0323(3) Uani 1 1 d . . . . .
C26 C 0.72034(8) 0.77484(16) 0.46563(5) 0.0286(3) Uani 1 1 d . . . . .
C27 C 0.67046(9) 0.71372(16) 0.49364(5) 0.0312(3) Uani 1 1 d . . . . .
H27 H 0.6449 0.6227 0.4849 0.037 Uiso 1 1 calc R U . . .
C28 C 0.65760(9) 0.78382(18) 0.53415(5) 0.0348(3) Uani 1 1 d . . . . .
H28 H 0.6229 0.7404 0.5527 0.042 Uiso 1 1 calc R U . . .
C29 C 0.69431(9) 0.91662(18) 0.54835(6) 0.0366(3) Uani 1 1 d . . . . .
C30 C 0.74039(9) 0.98169(17) 0.51894(6) 0.0372(4) Uani 1 1 d . . . . .
H30 H 0.7630 1.0756 0.5267 0.045 Uiso 1 1 calc R U . . .
C31 C 0.75404(9) 0.91187(17) 0.47830(6) 0.0343(3) Uani 1 1 d . . . . .
H31 H 0.7866 0.9577 0.4589 0.041 Uiso 1 1 calc R U . . .
C32 C 0.68742(11) 0.9838(2) 0.59554(6) 0.0480(4) Uani 1 1 d . . . . .
H32A H 0.7307 0.9463 0.6202 0.072 Uiso 1 1 calc R U . . .
H32B H 0.6353 0.9581 0.6034 0.072 Uiso 1 1 calc R U . . .
H32C H 0.6919 1.0904 0.5936 0.072 Uiso 1 1 calc R U . . .
C33 C 0.85558(9) 0.57360(17) 0.47785(5) 0.0341(3) Uani 1 1 d . . . . .
H33A H 0.8732 0.4702 0.4812 0.041 Uiso 1 1 calc R U . . .
H33B H 0.8226 0.5933 0.5023 0.041 Uiso 1 1 calc R U . . .
C34 C 0.92975(10) 0.6726(2) 0.48684(6) 0.0431(4) Uani 1 1 d . . . . .
H34A H 0.9643 0.6496 0.4640 0.065 Uiso 1 1 calc R U . . .
H34B H 0.9596 0.6565 0.5191 0.065 Uiso 1 1 calc R U . . .
H34C H 0.9128 0.7751 0.4832 0.065 Uiso 1 1 calc R U . . .
C36 C 0.88804(9) 0.40530(18) 0.39645(6) 0.0366(3) Uani 1 1 d . . . . .
H36A H 0.9319 0.4400 0.4218 0.044 Uiso 1 1 calc R U . . .
H36B H 0.9097 0.3988 0.3668 0.044 Uiso 1 1 calc R U . . .
C37 C 0.86183(12) 0.25263(19) 0.40937(8) 0.0538(5) Uani 1 1 d . . . . .
H37A H 0.8356 0.2595 0.4370 0.081 Uiso 1 1 calc R U . . .
H37B H 0.9091 0.1890 0.4169 0.081 Uiso 1 1 calc R U . . .
H37C H 0.8240 0.2117 0.3825 0.081 Uiso 1 1 calc R U . . .
C38 C 0.78148(8) 0.44204(15) 0.30423(5) 0.0282(3) Uani 1 1 d . . . . .
C39 C 0.72565(9) 0.33173(17) 0.28994(5) 0.0331(3) Uani 1 1 d . . . . .
H39 H 0.6801 0.3234 0.3048 0.040 Uiso 1 1 calc R U . . .
C40 C 0.73493(9) 0.23402(16) 0.25466(5) 0.0326(3) Uani 1 1 d . . . . .
H40 H 0.6958 0.1600 0.2453 0.039 Uiso 1 1 calc R U . . .
C41 C 0.80178(8) 0.24412(15) 0.23276(5) 0.0273(3) Uani 1 1 d . . . . .
C42 C 0.85530(9) 0.35909(16) 0.24499(5) 0.0315(3) Uani 1 1 d . . . . .
H42 H 0.8992 0.3707 0.2290 0.038 Uiso 1 1 calc R U . . .
C43 C 0.84534(9) 0.45704(16) 0.28028(5) 0.0310(3) Uani 1 1 d . . . . .
H43 H 0.8824 0.5351 0.2882 0.037 Uiso 1 1 calc R U . . .
C44 C 0.90200(9) -0.03597(15) 0.26757(5) 0.0289(3) Uani 1 1 d . . . . .
C45 C 0.86179(10) -0.12285(17) 0.29559(6) 0.0371(3) Uani 1 1 d . . . . .
H45 H 0.8143 -0.1731 0.2814 0.045 Uiso 1 1 calc R U . . .
C46 C 0.88988(10) -0.13700(18) 0.34360(6) 0.0408(4) Uani 1 1 d . . . . .
H46 H 0.8614 -0.1959 0.3622 0.049 Uiso 1 1 calc R U . . .
C47 C 0.95980(9) -0.06532(16) 0.36492(5) 0.0344(3) Uani 1 1 d . . . . .
C48 C 1.00110(9) 0.02021(17) 0.33784(5) 0.0344(3) Uani 1 1 d . . . . .
H48 H 1.0492 0.0687 0.3521 0.041 Uiso 1 1 calc R U . . .
C49 C 0.97178(9) 0.03486(16) 0.28952(5) 0.0315(3) Uani 1 1 d . . . . .
H49 H 1.0001 0.0946 0.2711 0.038 Uiso 1 1 calc R U . . .
C50 C 1.05629(11) -0.0275(2) 0.43542(6) 0.0519(5) Uani 1 1 d . . . . .
H50A H 1.0993 -0.0670 0.4205 0.078 Uiso 1 1 calc R U . . .
H50B H 1.0660 -0.0551 0.4690 0.078 Uiso 1 1 calc R U . . .
H50C H 1.0554 0.0793 0.4326 0.078 Uiso 1 1 calc R U . . .
C1B C 0.81425(8) 0.13347(16) 0.19645(5) 0.0288(3) Uani 1 1 d . . . . .
C2B C 0.87023(8) -0.02068(15) 0.21562(5) 0.0295(3) Uani 1 1 d . . . . .
B3 B 0.76664(10) -0.03321(19) 0.19757(6) 0.0318(4) Uani 1 1 d . . . . .
B4 B 0.73968(11) 0.0920(2) 0.14996(6) 0.0351(4) Uani 1 1 d . . . . .
B5 B 0.82898(11) 0.1820(2) 0.14146(6) 0.0359(4) Uani 1 1 d . . . . .
B6 B 0.91013(10) 0.11275(19) 0.18410(6) 0.0323(4) Uani 1 1 d . . . . .
B7 B 0.83265(11) -0.1669(2) 0.18111(7) 0.0359(4) Uani 1 1 d . . . . .
B8 B 0.75047(12) -0.0981(2) 0.13908(7) 0.0401(4) Uani 1 1 d . . . . .
B9 B 0.78911(12) 0.0348(2) 0.10370(7) 0.0428(4) Uani 1 1 d . . . . .
B10 B 0.89532(12) 0.0488(2) 0.12491(7) 0.0402(4) Uani 1 1 d . . . . .
B11 B 0.92150(11) -0.0767(2) 0.17264(6) 0.0356(4) Uani 1 1 d . . . . .
B12 B 0.84655(12) -0.1248(2) 0.12287(7) 0.0425(4) Uani 1 1 d . . . . .
H3 H 0.7289(10) -0.0497(19) 0.2262(6) 0.039(5) Uiso 1 1 d . . . . .
H4 H 0.6849(10) 0.1512(18) 0.1481(6) 0.033(4) Uiso 1 1 d . . . . .
H5 H 0.8278(10) 0.299(2) 0.1333(6) 0.039(5) Uiso 1 1 d . . . . .
H6 H 0.9589(10) 0.1809(18) 0.2027(6) 0.032(4) Uiso 1 1 d . . . . .
H7 H 0.8356(10) -0.2726(19) 0.1990(6) 0.036(4) Uiso 1 1 d . . . . .
H8 H 0.6994(11) -0.168(2) 0.1270(7) 0.047(5) Uiso 1 1 d . . . . .
H9 H 0.7617(11) 0.057(2) 0.0667(7) 0.052(5) Uiso 1 1 d . . . . .
H10 H 0.9411(11) 0.083(2) 0.1037(7) 0.049(5) Uiso 1 1 d . . . . .
H11 H 0.9806(10) -0.1250(19) 0.1856(6) 0.040(5) Uiso 1 1 d . . . . .
H12 H 0.8590(11) -0.209(2) 0.0985(6) 0.046(5) Uiso 1 1 d . . . . .
O1 O 0.98125(7) -0.08523(14) 0.41251(4) 0.0459(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(2) . ?
C1 C6 1.4010(19) . ?
C1 C13 1.5336(19) . ?
C2 C3 1.4147(19) . ?
C2 C26 1.4942(19) . ?
C3 C4 1.408(2) . ?
C3 C33 1.518(2) . ?
C4 C5 1.405(2) . ?
C4 C36 1.524(2) . ?
C5 C6 1.3968(19) . ?
C5 C38 1.4903(19) . ?
C6 C7 1.4869(19) . ?
C7 C8 1.393(2) . ?
C7 C12 1.400(2) . ?
C8 C9 1.393(2) . ?
C8 H996 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H999 0.9500 . ?
C10 C11 1.394(2) . ?
C10 H998 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H997 0.9500 . ?
C12 C13 1.521(2) . ?
C13 C25 1.521(2) . ?
C13 C14 1.531(2) . ?
C14 C15 1.383(2) . ?
C14 C19 1.390(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.462(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.399(2) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.388(2) . ?
C26 C31 1.396(2) . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 C32 1.512(2) . ?
C30 C31 1.387(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.531(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.391(2) . ?
C38 C43 1.392(2) . ?
C39 C40 1.382(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 C1B 1.4960(19) . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.391(2) . ?
C44 C45 1.395(2) . ?
C44 C2B 1.496(2) . ?
C45 C46 1.379(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(2) . ?
C46 H46 0.9500 . ?
C47 O1 1.3602(18) . ?
C47 C48 1.381(2) . ?
C48 C49 1.391(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 O1 1.419(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1B B4 1.701(2) . ?
C1B B5 1.703(2) . ?
C1B B3 1.727(2) . ?
C1B C2B 1.7299(19) . ?
C1B B6 1.735(2) . ?
C2B B11 1.714(2) . ?
C2B B7 1.715(2) . ?
C2B B6 1.730(2) . ?
C2B B3 1.737(2) . ?
B3 B8 1.755(2) . ?
B3 B4 1.777(3) . ?
B3 B7 1.778(2) . ?
B3 H3 1.142(17) . ?
B4 B9 1.776(3) . ?
B4 B5 1.777(3) . ?
B4 B8 1.781(3) . ?
B4 H4 1.066(16) . ?
B5 B6 1.778(2) . ?
B5 B10 1.780(2) . ?
B5 B9 1.781(3) . ?
B5 H5 1.093(18) . ?
B6 B10 1.771(3) . ?
B6 B11 1.780(2) . ?
B6 H6 1.090(16) . ?
B7 B11 1.771(3) . ?
B7 B12 1.775(3) . ?
B7 B8 1.779(3) . ?
B7 H7 1.090(17) . ?
B8 B9 1.784(3) . ?
B8 B12 1.790(3) . ?
B8 H8 1.076(19) . ?
B9 B12 1.782(3) . ?
B9 B10 1.792(3) . ?
B9 H9 1.097(19) . ?
B10 B11 1.780(3) . ?
B10 B12 1.785(3) . ?
B10 H10 1.116(19) . ?
B11 B12 1.781(3) . ?
B11 H11 1.093(17) . ?
B12 H12 1.084(19) . ?

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 C1 C6 121.27(13) . . ?
C2 C1 C13 128.38(13) . . ?
C6 C1 C13 110.02(12) . . ?
C1 C2 C3 119.01(13) . . ?
C1 C2 C26 121.06(12) . . ?
C3 C2 C26 119.92(12) . . ?
C4 C3 C2 119.88(13) . . ?
C4 C3 C33 120.68(13) . . ?
C2 C3 C33 119.43(13) . . ?
C5 C4 C3 120.25(13) . . ?
C5 C4 C36 120.13(13) . . ?
C3 C4 C36 119.57(13) . . ?
C6 C5 C4 119.56(13) . . ?
C6 C5 C38 119.49(13) . . ?
C4 C5 C38 120.70(12) . . ?
C5 C6 C1 119.97(13) . . ?
C5 C6 C7 131.48(13) . . ?
C1 C6 C7 108.55(12) . . ?
C8 C7 C12 119.54(14) . . ?
C8 C7 C6 132.38(13) . . ?
C12 C7 C6 108.04(12) . . ?
C9 C8 C7 118.85(15) . . ?
C9 C8 H996 120.6 . . ?
C7 C8 H996 120.6 . . ?
C10 C9 C8 121.19(16) . . ?
C10 C9 H999 119.4 . . ?
C8 C9 H999 119.4 . . ?
C9 C10 C11 120.42(15) . . ?
C9 C10 H998 119.8 . . ?
C11 C10 H998 119.8 . . ?
C12 C11 C10 118.43(16) . . ?
C12 C11 H997 120.8 . . ?
C10 C11 H997 120.8 . . ?
C11 C12 C7 121.57(14) . . ?
C11 C12 C13 127.45(14) . . ?
C7 C12 C13 110.97(12) . . ?
C12 C13 C25 115.37(12) . . ?
C12 C13 C14 112.14(12) . . ?
C25 C13 C14 101.26(12) . . ?
C12 C13 C1 101.60(11) . . ?
C25 C13 C1 117.54(12) . . ?
C14 C13 C1 109.19(11) . . ?
C15 C14 C19 121.08(15) . . ?
C15 C14 C13 127.97(14) . . ?
C19 C14 C13 110.88(13) . . ?
C14 C15 C16 118.83(17) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 120.83(18) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.84(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.80(18) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 119.61(17) . . ?
C14 C19 C20 108.41(13) . . ?
C18 C19 C20 131.91(16) . . ?
C21 C20 C25 120.22(16) . . ?
C21 C20 C19 130.60(15) . . ?
C25 C20 C19 109.14(14) . . ?
C22 C21 C20 118.58(17) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 121.41(17) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 120.37(17) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.34(16) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C20 121.06(14) . . ?
C24 C25 C13 128.64(14) . . ?
C20 C25 C13 110.29(13) . . ?
C27 C26 C31 118.24(13) . . ?
C27 C26 C2 120.59(13) . . ?
C31 C26 C2 121.16(13) . . ?
C28 C27 C26 120.69(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.38(14) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.86(14) . . ?
C30 C29 C32 121.22(15) . . ?
C28 C29 C32 120.85(15) . . ?
C29 C30 C31 121.09(14) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 120.55(14) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 C34 113.07(13) . . ?
C3 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C3 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C36 C37 113.13(13) . . ?
C4 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C4 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.22(13) . . ?
C39 C38 C5 118.71(12) . . ?
C43 C38 C5 123.06(13) . . ?
C40 C39 C38 121.44(13) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.01(13) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 118.75(13) . . ?
C42 C41 C1B 121.18(12) . . ?
C40 C41 C1B 120.06(13) . . ?
C43 C42 C41 120.74(13) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 120.62(13) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C49 C44 C45 117.88(14) . . ?
C49 C44 C2B 121.74(13) . . ?
C45 C44 C2B 120.38(13) . . ?
C46 C45 C44 121.09(14) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.19(15) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
O1 C47 C48 125.01(14) . . ?
O1 C47 C46 115.18(14) . . ?
C48 C47 C46 119.80(14) . . ?
C47 C48 C49 119.51(14) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 121.52(14) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
O1 C50 H50A 109.5 . . ?
O1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C1B B4 121.19(12) . . ?
C41 C1B B5 122.32(12) . . ?
B4 C1B B5 62.94(10) . . ?
C41 C1B B3 117.17(12) . . ?
B4 C1B B3 62.45(10) . . ?
B5 C1B B3 113.37(12) . . ?
C41 C1B C2B 117.95(11) . . ?
B4 C1B C2B 110.55(11) . . ?
B5 C1B C2B 109.98(11) . . ?
B3 C1B C2B 60.34(9) . . ?
C41 C1B B6 118.37(12) . . ?
B4 C1B B6 113.62(12) . . ?
B5 C1B B6 62.28(10) . . ?
B3 C1B B6 111.41(11) . . ?
C2B C1B B6 59.90(9) . . ?
C44 C2B B11 123.69(12) . . ?
C44 C2B B7 122.00(12) . . ?
B11 C2B B7 62.19(10) . . ?
C44 C2B B6 119.05(12) . . ?
B11 C2B B6 62.25(10) . . ?
B7 C2B B6 112.70(12) . . ?
C44 C2B C1B 117.88(11) . . ?
B11 C2B C1B 109.55(11) . . ?
B7 C2B C1B 109.19(11) . . ?
B6 C2B C1B 60.19(9) . . ?
C44 C2B B3 116.55(12) . . ?
B11 C2B B3 112.53(12) . . ?
B7 C2B B3 62.02(9) . . ?
B6 C2B B3 111.15(11) . . ?
C1B C2B B3 59.74(9) . . ?
C1B B3 C2B 59.92(9) . . ?
C1B B3 B8 105.69(13) . . ?
C2B B3 B8 106.08(12) . . ?
C1B B3 B4 58.06(9) . . ?
C2B B3 B4 106.72(12) . . ?
B8 B3 B4 60.56(10) . . ?
C1B B3 B7 106.45(12) . . ?
C2B B3 B7 58.37(9) . . ?
B8 B3 B7 60.45(10) . . ?
B4 B3 B7 108.79(13) . . ?
C1B B3 H3 117.1(9) . . ?
C2B B3 H3 117.6(9) . . ?
B8 B3 H3 129.6(9) . . ?
B4 B3 H3 122.8(9) . . ?
B7 B3 H3 124.4(9) . . ?
C1B B4 B9 105.62(12) . . ?
C1B B4 B3 59.49(9) . . ?
B9 B4 B3 107.29(13) . . ?
C1B B4 B5 58.60(9) . . ?
B9 B4 B5 60.17(11) . . ?
B3 B4 B5 107.52(12) . . ?
C1B B4 B8 105.66(12) . . ?
B9 B4 B8 60.21(11) . . ?
B3 B4 B8 59.11(10) . . ?
B5 B4 B8 108.06(13) . . ?
C1B B4 H4 115.9(9) . . ?
B9 B4 H4 129.6(9) . . ?
B3 B4 H4 117.5(9) . . ?
B5 B4 H4 120.8(9) . . ?
B8 B4 H4 127.1(9) . . ?
C1B B5 B4 58.46(9) . . ?
C1B B5 B6 59.72(9) . . ?
B4 B5 B6 107.94(12) . . ?
C1B B5 B10 106.14(12) . . ?
B4 B5 B10 108.35(14) . . ?
B6 B5 B10 59.71(10) . . ?
C1B B5 B9 105.29(13) . . ?
B4 B5 B9 59.89(11) . . ?
B6 B5 B9 107.88(13) . . ?
B10 B5 B9 60.43(11) . . ?
C1B B5 H5 117.0(9) . . ?
B4 B5 H5 120.0(9) . . ?
B6 B5 H5 118.5(9) . . ?
B10 B5 H5 126.8(9) . . ?
B9 B5 H5 128.1(9) . . ?
C2B B6 C1B 59.91(9) . . ?
C2B B6 B10 105.72(13) . . ?
C1B B6 B10 105.18(12) . . ?
C2B B6 B5 106.57(12) . . ?
C1B B6 B5 58.00(9) . . ?
B10 B6 B5 60.19(10) . . ?
C2B B6 B11 58.46(9) . . ?
C1B B6 B11 106.35(12) . . ?
B10 B6 B11 60.15(10) . . ?
B5 B6 B11 108.38(13) . . ?
C2B B6 H6 118.7(8) . . ?
C1B B6 H6 119.3(8) . . ?
B10 B6 H6 128.1(8) . . ?
B5 B6 H6 123.4(9) . . ?
B11 B6 H6 123.2(9) . . ?
C2B B7 B11 58.90(9) . . ?
C2B B7 B12 106.02(13) . . ?
B11 B7 B12 60.30(11) . . ?
C2B B7 B3 59.60(9) . . ?
B11 B7 B3 107.94(12) . . ?
B12 B7 B3 107.56(13) . . ?
C2B B7 B8 106.00(12) . . ?
B11 B7 B8 108.58(14) . . ?
B12 B7 B8 60.48(11) . . ?
B3 B7 B8 59.12(10) . . ?
C2B B7 H7 116.1(9) . . ?
B11 B7 H7 120.8(9) . . ?
B12 B7 H7 129.3(9) . . ?
B3 B7 H7 117.4(9) . . ?
B8 B7 H7 126.5(9) . . ?
B3 B8 B7 60.43(10) . . ?
B3 B8 B4 60.33(10) . . ?
B7 B8 B4 108.60(13) . . ?
B3 B8 B9 107.90(13) . . ?
B7 B8 B9 107.73(14) . . ?
B4 B8 B9 59.76(11) . . ?
B3 B8 B12 107.95(13) . . ?
B7 B8 B12 59.66(11) . . ?
B4 B8 B12 107.86(14) . . ?
B9 B8 B12 59.83(11) . . ?
B3 B8 H8 118.7(10) . . ?
B7 B8 H8 119.3(10) . . ?
B4 B8 H8 122.0(10) . . ?
B9 B8 H8 125.2(10) . . ?
B12 B8 H8 123.4(10) . . ?
B4 B9 B5 59.95(10) . . ?
B4 B9 B12 108.40(14) . . ?
B5 B9 B12 107.90(13) . . ?
B4 B9 B8 60.03(11) . . ?
B5 B9 B8 107.74(13) . . ?
B12 B9 B8 60.24(11) . . ?
B4 B9 B10 107.86(13) . . ?
B5 B9 B10 59.75(11) . . ?
B12 B9 B10 59.92(11) . . ?
B8 B9 B10 107.81(13) . . ?
B4 B9 H9 119.9(10) . . ?
B5 B9 H9 119.6(11) . . ?
B12 B9 H9 124.0(10) . . ?
B8 B9 H9 123.0(10) . . ?
B10 B9 H9 122.2(10) . . ?
B6 B10 B5 60.09(10) . . ?
B6 B10 B11 60.18(10) . . ?
B5 B10 B11 108.32(12) . . ?
B6 B10 B12 107.87(13) . . ?
B5 B10 B12 107.84(14) . . ?
B11 B10 B12 59.94(11) . . ?
B6 B10 B9 107.69(12) . . ?
B5 B10 B9 59.82(11) . . ?
B11 B10 B9 107.81(14) . . ?
B12 B10 B9 59.78(11) . . ?
B6 B10 H10 116.4(10) . . ?
B5 B10 H10 119.6(10) . . ?
B11 B10 H10 120.1(10) . . ?
B12 B10 H10 126.3(10) . . ?
B9 B10 H10 126.1(10) . . ?
C2B B11 B7 58.92(9) . . ?
C2B B11 B10 105.99(12) . . ?
B7 B11 B10 108.07(13) . . ?
C2B B11 B6 59.29(9) . . ?
B7 B11 B6 107.69(12) . . ?
B10 B11 B6 59.67(10) . . ?
C2B B11 B12 105.78(12) . . ?
B7 B11 B12 59.96(11) . . ?
B10 B11 B12 60.17(11) . . ?
B6 B11 B12 107.65(13) . . ?
C2B B11 H11 115.4(9) . . ?
B7 B11 H11 120.8(9) . . ?
B10 B11 H11 127.1(9) . . ?
B6 B11 H11 117.0(9) . . ?
B12 B11 H11 130.0(9) . . ?
B7 B12 B11 59.74(10) . . ?
B7 B12 B9 107.97(13) . . ?
B11 B12 B9 108.19(14) . . ?
B7 B12 B10 107.67(13) . . ?
B11 B12 B10 59.89(11) . . ?
B9 B12 B10 60.31(12) . . ?
B7 B12 B8 59.86(11) . . ?
B11 B12 B8 107.64(13) . . ?
B9 B12 B8 59.93(11) . . ?
B10 B12 B8 107.88(13) . . ?
B7 B12 H12 122.1(10) . . ?
B11 B12 H12 119.8(10) . . ?
B9 B12 H12 122.6(10) . . ?
B10 B12 H12 120.3(10) . . ?
B8 B12 H12 124.1(10) . . ?
C47 O1 C50 117.71(14) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_rk173_kotora_org
_database_code_depnum_ccdc_archive 'CCDC 1542108'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38'
_chemical_formula_sum            'C48 H38'
_chemical_formula_weight         614.78
_chemical_compound_source        'synthesized by the authors'

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'

_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                   8.3330(2)
_cell_length_b                   11.6908(3)
_cell_length_c                   18.3693(4)
_cell_angle_alpha                88.5700(10)
_cell_angle_beta                 86.2480(10)
_cell_angle_gamma                72.8260(10)
_cell_volume                     1706.04(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6566
_cell_measurement_theta_min      2.7310
_cell_measurement_theta_max      26.9898

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18051
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.111
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7428
_reflns_number_gt                5525
_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 Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0798P)²+0.1647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7428
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
C1 C 0.93212(16) 0.13833(12) 0.73861(7) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.98700(16) 0.16750(12) 0.66935(7) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.90242(17) 0.27822(12) 0.63792(7) 0.0274(3) Uani 1 1 d . . . . .
C4 C 0.76338(17) 0.35795(12) 0.67655(7) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.70905(16) 0.32684(12) 0.74633(7) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.79615(16) 0.21812(12) 0.77755(7) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.77148(16) 0.16419(12) 0.84957(7) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.66267(17) 0.20755(13) 0.91084(7) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.5846 0.2854 0.9104 0.033 Uiso 1 1 calc R U . . .
C9 C 0.67142(17) 0.13443(13) 0.97209(7) 0.0303(3) Uani 1 1 d . . . . .
H9 H 0.5990 0.1631 1.0140 0.036 Uiso 1 1 calc R U . . .
C10 C 0.78370(17) 0.02059(13) 0.97315(7) 0.0307(3) Uani 1 1 d . . . . .
H10 H 0.7860 -0.0283 1.0154 0.037 Uiso 1 1 calc R U . . .
C11 C 0.89355(17) -0.02322(13) 0.91294(7) 0.0280(3) Uani 1 1 d . . . . .
H11 H 0.9712 -0.1012 0.9136 0.034 Uiso 1 1 calc R U . . .
C12 C 0.88655(16) 0.04995(12) 0.85209(7) 0.0234(3) Uani 1 1 d . . . . .
C13 C 1.00110(15) 0.02367(12) 0.78217(7) 0.0228(3) Uani 1 1 d . . . . .
C14 C 1.18519(16) -0.00623(12) 0.79950(7) 0.0243(3) Uani 1 1 d . . . . .
C15 C 1.26567(18) 0.06586(14) 0.83096(7) 0.0333(3) Uani 1 1 d . . . . .
H15 H 1.2059 0.1460 0.8440 0.040 Uiso 1 1 calc R U . . .
C16 C 1.4345(2) 0.01981(17) 0.84328(8) 0.0437(4) Uani 1 1 d . . . . .
H16 H 1.4910 0.0686 0.8651 0.052 Uiso 1 1 calc R U . . .
C17 C 1.52206(19) -0.09649(18) 0.82420(9) 0.0471(4) Uani 1 1 d . . . . .
H17 H 1.6379 -0.1270 0.8334 0.057 Uiso 1 1 calc R U . . .
C18 C 1.44315(18) -0.16896(15) 0.79192(8) 0.0407(4) Uani 1 1 d . . . . .
H18 H 1.5043 -0.2486 0.7784 0.049 Uiso 1 1 calc R U . . .
C19 C 1.27276(16) -0.12383(12) 0.77951(7) 0.0281(3) Uani 1 1 d . . . . .
C20 C 1.15792(18) -0.17638(12) 0.74527(7) 0.0299(3) Uani 1 1 d . . . . .
C21 C 1.1848(2) -0.28779(15) 0.71428(9) 0.0461(4) Uani 1 1 d . . . . .
H21 H 1.2921 -0.3459 0.7145 0.055 Uiso 1 1 calc R U . . .
C22 C 1.0535(3) -0.31259(17) 0.68330(11) 0.0603(5) Uani 1 1 d . . . . .
H22 H 1.0705 -0.3888 0.6620 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8964(3) -0.22851(18) 0.68246(10) 0.0567(5) Uani 1 1 d . . . . .
H23 H 0.8074 -0.2476 0.6605 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8680(2) -0.11634(15) 0.71350(8) 0.0387(4) Uani 1 1 d . . . . .
H24 H 0.7605 -0.0585 0.7131 0.046 Uiso 1 1 calc R U . . .
C25 C 0.99938(17) -0.09112(12) 0.74483(7) 0.0263(3) Uani 1 1 d . . . . .
C26 C 1.13394(17) 0.07936(12) 0.63005(7) 0.0269(3) Uani 1 1 d . . . . .
C27 C 1.29798(17) 0.07680(13) 0.64172(7) 0.0309(3) Uani 1 1 d . . . . .
H27 H 1.3179 0.1349 0.6723 0.037 Uiso 1 1 calc R U . . .
C28 C 1.43357(18) -0.01049(14) 0.60889(8) 0.0366(4) Uani 1 1 d . . . . .
H28 H 1.5450 -0.0110 0.6173 0.044 Uiso 1 1 calc R U . . .
C29 C 1.40860(19) -0.09642(14) 0.56420(8) 0.0363(4) Uani 1 1 d . . . . .
C30 C 1.2451(2) -0.09176(14) 0.55122(8) 0.0385(4) Uani 1 1 d . . . . .
H30 H 1.2256 -0.1486 0.5196 0.046 Uiso 1 1 calc R U . . .
C31 C 1.10937(19) -0.00532(13) 0.58371(7) 0.0332(3) Uani 1 1 d . . . . .
H31 H 0.9982 -0.0040 0.5742 0.040 Uiso 1 1 calc R U . . .
C32 C 1.5563(2) -0.19398(16) 0.53134(10) 0.0508(5) Uani 1 1 d . . . . .
H32A H 1.6539 -0.1637 0.5235 0.076 Uiso 1 1 calc R U . . .
H32B H 1.5272 -0.2186 0.4846 0.076 Uiso 1 1 calc R U . . .
H32C H 1.5835 -0.2629 0.5647 0.076 Uiso 1 1 calc R U . . .
C33 C 0.96549(19) 0.31251(13) 0.56350(7) 0.0340(3) Uani 1 1 d . . . . .
H33A H 0.8688 0.3620 0.5372 0.041 Uiso 1 1 calc R U . . .
H33B H 1.0185 0.2390 0.5348 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0924(2) 0.38195(15) 0.56939(9) 0.0459(4) Uani 1 1 d . . . . .
H34A H 1.0392 0.4562 0.5963 0.069 Uiso 1 1 calc R U . . .
H34B H 1.1313 0.4011 0.5204 0.069 Uiso 1 1 calc R U . . .
H34C H 1.1886 0.3332 0.5953 0.069 Uiso 1 1 calc R U . . .
C35 C 0.66611(19) 0.47541(13) 0.64262(8) 0.0359(4) Uani 1 1 d . . . . .
H35A H 0.7438 0.5049 0.6094 0.043 Uiso 1 1 calc R U . . .
H35B H 0.6215 0.5353 0.6817 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5206(2) 0.46436(16) 0.60007(9) 0.0492(4) Uani 1 1 d . . . . .
H36A H 0.5646 0.4091 0.5593 0.074 Uiso 1 1 calc R U . . .
H36B H 0.4594 0.5432 0.5811 0.074 Uiso 1 1 calc R U . . .
H36C H 0.4443 0.4337 0.6324 0.074 Uiso 1 1 calc R U . . .
C37 C 0.55380(16) 0.40359(12) 0.78678(7) 0.0261(3) Uani 1 1 d . . . . .
C38 C 0.40177(17) 0.37847(12) 0.78204(7) 0.0286(3) Uani 1 1 d . . . . .
H38 H 0.3957 0.3175 0.7500 0.034 Uiso 1 1 calc R U . . .
C39 C 0.25897(17) 0.44113(13) 0.82334(8) 0.0300(3) Uani 1 1 d . . . . .
H39 H 0.1565 0.4224 0.8192 0.036 Uiso 1 1 calc R U . . .
C40 C 0.26333(16) 0.53095(12) 0.87075(7) 0.0270(3) Uani 1 1 d . . . . .
C41 C 0.41546(17) 0.55657(12) 0.87509(8) 0.0300(3) Uani 1 1 d . . . . .
H41 H 0.4214 0.6177 0.9070 0.036 Uiso 1 1 calc R U . . .
C42 C 0.55867(17) 0.49422(12) 0.83354(7) 0.0294(3) Uani 1 1 d . . . . .
H42 H 0.6608 0.5137 0.8371 0.035 Uiso 1 1 calc R U . . .
C43 C 0.11094(17) 0.59578(12) 0.91663(8) 0.0285(3) Uani 1 1 d . . . . .
C44 C 0.12626(18) 0.62639(13) 0.98796(8) 0.0339(3) Uani 1 1 d . . . . .
H44 H 0.2347 0.6080 1.0067 0.041 Uiso 1 1 calc R U . . .
C45 C -0.01475(19) 0.68348(14) 1.03214(9) 0.0399(4) Uani 1 1 d . . . . .
H45 H -0.0022 0.7050 1.0805 0.048 Uiso 1 1 calc R U . . .
C46 C -0.17338(18) 0.70915(13) 1.00610(8) 0.0368(4) Uani 1 1 d . . . . .
H46 H -0.2701 0.7470 1.0366 0.044 Uiso 1 1 calc R U . . .
C47 C -0.19028(18) 0.67939(14) 0.93551(9) 0.0369(4) Uani 1 1 d . . . . .
H47 H -0.2991 0.6970 0.9173 0.044 Uiso 1 1 calc R U . . .
C48 C -0.04897(18) 0.62369(13) 0.89062(8) 0.0335(3) Uani 1 1 d . . . . .
H48 H -0.0620 0.6046 0.8418 0.040 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
C1 C2 1.3922(18) . ?
C1 C6 1.4031(16) . ?
C1 C13 1.5227(18) . ?
C2 C3 1.4081(19) . ?
C2 C26 1.5029(17) . ?
C3 C4 1.4150(17) . ?
C3 C33 1.5195(18) . ?
C4 C5 1.4065(18) . ?
C4 C35 1.516(2) . ?
C5 C6 1.3945(19) . ?
C5 C37 1.5009(16) . ?
C6 C7 1.4796(18) . ?
C7 C12 1.3971(19) . ?
C7 C8 1.4033(16) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3937(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3842(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.5302(16) . ?
C13 C14 1.5227(18) . ?
C13 C25 1.5266(18) . ?
C14 C15 1.3795(19) . ?
C14 C19 1.3982(19) . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.461(2) . ?
C20 C21 1.385(2) . ?
C20 C25 1.401(2) . ?
C21 C22 1.372(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.389(2) . ?
C26 C31 1.3897(19) . ?
C27 C28 1.3937(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C29 C32 1.513(2) . ?
C30 C31 1.3871(19) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3907(19) . ?
C37 C42 1.3919(18) . ?
C38 C39 1.3868(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.3910(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.3934(19) . ?
C40 C43 1.4902(16) . ?
C41 C42 1.3903(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(2) . ?
C43 C44 1.391(2) . ?
C44 C45 1.3870(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3920(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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 C1 C6 120.99(12) . . ?
C2 C1 C13 128.16(11) . . ?
C6 C1 C13 110.85(11) . . ?
C1 C2 C3 119.08(11) . . ?
C1 C2 C26 118.99(12) . . ?
C3 C2 C26 121.92(11) . . ?
C2 C3 C4 120.03(12) . . ?
C2 C3 C33 119.34(12) . . ?
C4 C3 C33 120.59(13) . . ?
C5 C4 C3 120.16(13) . . ?
C5 C4 C35 118.83(12) . . ?
C3 C4 C35 120.96(12) . . ?
C6 C5 C4 119.26(11) . . ?
C6 C5 C37 118.52(11) . . ?
C4 C5 C37 122.12(12) . . ?
C5 C6 C1 120.42(12) . . ?
C5 C6 C7 131.13(11) . . ?
C1 C6 C7 108.46(12) . . ?
C12 C7 C8 119.39(12) . . ?
C12 C7 C6 108.22(10) . . ?
C8 C7 C6 132.37(13) . . ?
C9 C8 C7 118.69(13) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 121.19(12) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.74(13) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 118.24(13) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 121.73(11) . . ?
C11 C12 C13 127.18(12) . . ?
C7 C12 C13 111.03(11) . . ?
C14 C13 C1 115.92(11) . . ?
C14 C13 C25 101.20(10) . . ?
C1 C13 C25 115.19(11) . . ?
C14 C13 C12 110.73(10) . . ?
C1 C13 C12 101.35(10) . . ?
C25 C13 C12 112.91(10) . . ?
C15 C14 C19 120.82(13) . . ?
C15 C14 C13 128.39(12) . . ?
C19 C14 C13 110.79(11) . . ?
C14 C15 C16 119.01(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.67(15) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.78(14) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.13(15) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 119.58(14) . . ?
C18 C19 C20 131.73(14) . . ?
C14 C19 C20 108.66(12) . . ?
C21 C20 C25 120.35(14) . . ?
C21 C20 C19 130.97(14) . . ?
C25 C20 C19 108.65(12) . . ?
C22 C21 C20 118.71(17) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 121.26(16) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 120.50(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.46(16) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C20 120.73(13) . . ?
C24 C25 C13 128.70(13) . . ?
C20 C25 C13 110.57(11) . . ?
C27 C26 C31 118.27(12) . . ?
C27 C26 C2 120.86(12) . . ?
C31 C26 C2 120.80(12) . . ?
C26 C27 C28 120.44(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 121.12(14) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 118.28(13) . . ?
C28 C29 C32 120.78(15) . . ?
C30 C29 C32 120.93(15) . . ?
C29 C30 C31 121.01(14) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 120.84(14) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 C34 112.02(12) . . ?
C3 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C3 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C35 C36 112.89(13) . . ?
C4 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C4 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.28(12) . . ?
C38 C37 C5 119.43(12) . . ?
C42 C37 C5 122.11(12) . . ?
C39 C38 C37 120.96(12) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 121.07(13) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 117.91(12) . . ?
C39 C40 C43 120.96(12) . . ?
C41 C40 C43 121.12(12) . . ?
C42 C41 C40 121.15(12) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 120.62(12) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 118.44(12) . . ?
C48 C43 C40 121.46(13) . . ?
C44 C43 C40 120.07(13) . . ?
C45 C44 C43 120.82(14) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.27(14) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.48(13) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.47(14) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.51(14) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?

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
C6 C1 C2 C3 -0.94(19) . . . . ?
C13 C1 C2 C3 178.50(12) . . . . ?
C6 C1 C2 C26 179.58(12) . . . . ?
C13 C1 C2 C26 -1.0(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C26 C2 C3 C4 179.27(12) . . . . ?
C1 C2 C3 C33 177.85(12) . . . . ?
C26 C2 C3 C33 -2.7(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C33 C3 C4 C5 -178.13(13) . . . . ?
C2 C3 C4 C35 -177.55(13) . . . . ?
C33 C3 C4 C35 4.4(2) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C35 C4 C5 C6 179.03(12) . . . . ?
C3 C4 C5 C37 -174.78(12) . . . . ?
C35 C4 C5 C37 2.7(2) . . . . ?
C4 C5 C6 C1 -2.67(19) . . . . ?
C37 C5 C6 C1 173.79(12) . . . . ?
C4 C5 C6 C7 178.05(13) . . . . ?
C37 C5 C6 C7 -5.5(2) . . . . ?
C2 C1 C6 C5 2.40(19) . . . . ?
C13 C1 C6 C5 -177.12(11) . . . . ?
C2 C1 C6 C7 -178.17(12) . . . . ?
C13 C1 C6 C7 2.31(14) . . . . ?
C5 C6 C7 C12 176.26(13) . . . . ?
C1 C6 C7 C12 -3.09(14) . . . . ?
C5 C6 C7 C8 -5.4(2) . . . . ?
C1 C6 C7 C8 175.25(13) . . . . ?
C12 C7 C8 C9 -0.83(19) . . . . ?
C6 C7 C8 C9 -179.02(13) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C7 -1.04(19) . . . . ?
C10 C11 C12 C13 176.10(12) . . . . ?
C8 C7 C12 C11 1.63(19) . . . . ?
C6 C7 C12 C11 -179.78(12) . . . . ?
C8 C7 C12 C13 -175.93(11) . . . . ?
C6 C7 C12 C13 2.66(14) . . . . ?
C2 C1 C13 C14 59.87(17) . . . . ?
C6 C1 C13 C14 -120.64(12) . . . . ?
C2 C1 C13 C25 -57.97(18) . . . . ?
C6 C1 C13 C25 121.51(12) . . . . ?
C2 C1 C13 C12 179.80(13) . . . . ?
C6 C1 C13 C12 -0.71(13) . . . . ?
C11 C12 C13 C14 -55.10(17) . . . . ?
C7 C12 C13 C14 122.29(12) . . . . ?
C11 C12 C13 C1 -178.64(13) . . . . ?
C7 C12 C13 C1 -1.25(13) . . . . ?
C11 C12 C13 C25 57.57(17) . . . . ?
C7 C12 C13 C25 -125.04(12) . . . . ?
C1 C13 C14 C15 51.60(17) . . . . ?
C25 C13 C14 C15 176.94(12) . . . . ?
C12 C13 C14 C15 -63.11(17) . . . . ?
C1 C13 C14 C19 -128.94(12) . . . . ?
C25 C13 C14 C19 -3.59(13) . . . . ?
C12 C13 C14 C19 116.36(12) . . . . ?
C19 C14 C15 C16 -0.7(2) . . . . ?
C13 C14 C15 C16 178.74(13) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C17 C18 C19 C14 0.3(2) . . . . ?
C17 C18 C19 C20 178.05(14) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
C13 C14 C19 C18 -179.13(12) . . . . ?
C15 C14 C19 C20 -177.80(11) . . . . ?
C13 C14 C19 C20 2.68(14) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C14 C19 C20 C21 177.51(15) . . . . ?
C18 C19 C20 C25 -178.36(14) . . . . ?
C14 C19 C20 C25 -0.47(15) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
C19 C20 C21 C22 -177.77(15) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 0.1(2) . . . . ?
C23 C24 C25 C13 -179.90(14) . . . . ?
C21 C20 C25 C24 -0.2(2) . . . . ?
C19 C20 C25 C24 178.06(12) . . . . ?
C21 C20 C25 C13 179.85(13) . . . . ?
C19 C20 C25 C13 -1.92(15) . . . . ?
C14 C13 C25 C24 -176.70(13) . . . . ?
C1 C13 C25 C24 -50.86(18) . . . . ?
C12 C13 C25 C24 64.92(18) . . . . ?
C14 C13 C25 C20 3.29(13) . . . . ?
C1 C13 C25 C20 129.12(12) . . . . ?
C12 C13 C25 C20 -115.10(13) . . . . ?
C1 C2 C26 C27 -85.68(16) . . . . ?
C3 C2 C26 C27 94.86(17) . . . . ?
C1 C2 C26 C31 91.30(16) . . . . ?
C3 C2 C26 C31 -88.16(17) . . . . ?
C31 C26 C27 C28 -1.5(2) . . . . ?
C2 C26 C27 C28 175.59(13) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C30 1.7(2) . . . . ?
C27 C28 C29 C32 -177.40(14) . . . . ?
C28 C29 C30 C31 -1.8(2) . . . . ?
C32 C29 C30 C31 177.32(15) . . . . ?
C29 C30 C31 C26 0.2(2) . . . . ?
C27 C26 C31 C30 1.4(2) . . . . ?
C2 C26 C31 C30 -175.66(13) . . . . ?
C2 C3 C33 C34 -91.03(16) . . . . ?
C4 C3 C33 C34 86.99(17) . . . . ?
C5 C4 C35 C36 -87.76(16) . . . . ?
C3 C4 C35 C36 89.71(16) . . . . ?
C6 C5 C37 C38 -81.55(17) . . . . ?
C4 C5 C37 C38 94.80(17) . . . . ?
C6 C5 C37 C42 93.57(16) . . . . ?
C4 C5 C37 C42 -90.08(17) . . . . ?
C42 C37 C38 C39 -0.7(2) . . . . ?
C5 C37 C38 C39 174.64(13) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C38 C39 C40 C41 0.4(2) . . . . ?
C38 C39 C40 C43 -178.25(13) . . . . ?
C39 C40 C41 C42 -0.2(2) . . . . ?
C43 C40 C41 C42 178.51(13) . . . . ?
C40 C41 C42 C37 -0.5(2) . . . . ?
C38 C37 C42 C41 0.9(2) . . . . ?
C5 C37 C42 C41 -174.26(13) . . . . ?
C39 C40 C43 C48 -36.7(2) . . . . ?
C41 C40 C43 C48 144.65(15) . . . . ?
C39 C40 C43 C44 141.22(15) . . . . ?
C41 C40 C43 C44 -37.4(2) . . . . ?
C48 C43 C44 C45 0.0(2) . . . . ?
C40 C43 C44 C45 -178.02(14) . . . . ?
C43 C44 C45 C46 1.0(2) . . . . ?
C44 C45 C46 C47 -1.1(2) . . . . ?
C45 C46 C47 C48 0.1(2) . . . . ?
C44 C43 C48 C47 -0.9(2) . . . . ?
C40 C43 C48 C47 177.03(13) . . . . ?
C46 C47 C48 C43 0.9(2) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.223
_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_rk175_kotora_org
_database_code_depnum_ccdc_archive 'CCDC 1542109'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Cl'
_chemical_formula_sum            'C42 H33 Cl'
_chemical_formula_weight         573.13
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.6573(8)
_cell_length_b                   9.6469(2)
_cell_length_c                   22.6588(4)
_cell_angle_alpha                90
_cell_angle_beta                 128.8580(5)
_cell_angle_gamma                90
_cell_volume                     6069.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.7187
_cell_measurement_theta_max      26.9985

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.558
_exptl_crystal_size_min          0.412
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16117
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6626
_reflns_number_gt                5490
_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 Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0564P)²+6.0381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.33840(5) 0.20883(14) 0.72699(7) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.37708(5) 0.15208(15) 0.73488(8) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.36808(5) 0.05497(16) 0.68048(8) 0.0268(3) Uani 1 1 d . . . . .
C4 C 0.32022(5) 0.02123(15) 0.61772(8) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.28148(5) 0.07741(14) 0.61182(7) 0.0214(3) Uani 1 1 d . . . . .
C6 C 0.29074(5) 0.16973(14) 0.66690(7) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.25827(5) 0.23554(14) 0.67854(7) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.20900(5) 0.22445(15) 0.64042(8) 0.0237(3) Uani 1 1 d . . . . .
H8 H 0.1892 0.1708 0.5954 0.028 Uiso 1 1 calc R U . . .
C9 C 0.18926(5) 0.29307(17) 0.66914(8) 0.0281(3) Uani 1 1 d . . . . .
H9 H 0.1558 0.2837 0.6442 0.034 Uiso 1 1 calc R U . . .
C10 C 0.21751(5) 0.37515(17) 0.73377(8) 0.0287(3) Uani 1 1 d . . . . .
H10 H 0.2033 0.4219 0.7523 0.034 Uiso 1 1 calc R U . . .
C11 C 0.26665(5) 0.38869(16) 0.77136(8) 0.0254(3) Uani 1 1 d . . . . .
H11 H 0.2861 0.4459 0.8150 0.030 Uiso 1 1 calc R U . . .
C12 C 0.28656(5) 0.31761(14) 0.74413(7) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.33940(5) 0.31343(14) 0.77875(7) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.37328(5) 0.27795(15) 0.86300(8) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.37273(6) 0.16207(16) 0.89839(8) 0.0279(3) Uani 1 1 d . . . . .
H15 H 0.3487 0.0927 0.8701 0.034 Uiso 1 1 calc R U . . .
C16 C 0.40840(6) 0.14962(19) 0.97681(9) 0.0340(4) Uani 1 1 d . . . . .
H16 H 0.4089 0.0704 1.0022 0.041 Uiso 1 1 calc R U . . .
C17 C 0.44312(6) 0.2518(2) 1.01805(8) 0.0363(4) Uani 1 1 d . . . . .
H17 H 0.4674 0.2409 1.0712 0.044 Uiso 1 1 calc R U . . .
C18 C 0.44294(5) 0.36929(18) 0.98283(8) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.4665 0.4395 1.0115 0.038 Uiso 1 1 calc R U . . .
C19 C 0.40755(5) 0.38283(16) 0.90453(8) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.39837(5) 0.49333(16) 0.85260(8) 0.0243(3) Uani 1 1 d . . . . .
C21 C 0.42177(6) 0.61840(17) 0.86496(10) 0.0314(3) Uani 1 1 d . . . . .
H21 H 0.4493 0.6440 0.9145 0.038 Uiso 1 1 calc R U . . .
C22 C 0.40410(6) 0.70486(18) 0.80369(10) 0.0370(4) Uani 1 1 d . . . . .
H22 H 0.4199 0.7903 0.8115 0.044 Uiso 1 1 calc R U . . .
C23 C 0.36379(7) 0.66879(17) 0.73125(10) 0.0351(4) Uani 1 1 d . . . . .
H23 H 0.3519 0.7303 0.6902 0.042 Uiso 1 1 calc R U . . .
C24 C 0.34049(6) 0.54274(16) 0.71820(8) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.3130 0.5173 0.6686 0.034 Uiso 1 1 calc R U . . .
C25 C 0.35831(5) 0.45575(15) 0.77900(8) 0.0221(3) Uani 1 1 d . . . . .
C26 C 0.42786(5) 0.19054(16) 0.80073(8) 0.0248(3) Uani 1 1 d . . . . .
C27 C 0.45451(6) 0.11022(17) 0.86640(9) 0.0293(3) Uani 1 1 d . . . . .
H27 H 0.4397 0.0337 0.8710 0.035 Uiso 1 1 calc R U . . .
C28 C 0.50251(6) 0.14113(18) 0.92522(9) 0.0325(4) Uani 1 1 d . . . . .
H28 H 0.5201 0.0854 0.9696 0.039 Uiso 1 1 calc R U . . .
C29 C 0.52521(5) 0.25200(18) 0.92025(9) 0.0316(4) Uani 1 1 d . . . . .
C30 C 0.49807(6) 0.33438(19) 0.85589(9) 0.0337(4) Uani 1 1 d . . . . .
H30 H 0.5126 0.4127 0.8520 0.040 Uiso 1 1 calc R U . . .
C31 C 0.45011(6) 0.30441(18) 0.79701(8) 0.0302(3) Uani 1 1 d . . . . .
H31 H 0.4323 0.3626 0.7536 0.036 Uiso 1 1 calc R U . . .
C32 C 0.57834(6) 0.2804(2) 0.98162(10) 0.0417(4) Uani 1 1 d . . . . .
H32A H 0.5920 0.2102 1.0215 0.063 Uiso 1 1 calc R U . . .
H32B H 0.5825 0.3725 1.0033 0.063 Uiso 1 1 calc R U . . .
H32C H 0.5949 0.2769 0.9598 0.063 Uiso 1 1 calc R U . . .
C33 C 0.41083(6) -0.01303(19) 0.69239(10) 0.0349(4) Uani 1 1 d . . . . .
H33A H 0.4380 -0.0179 0.7474 0.042 Uiso 1 1 calc R U . . .
H33B H 0.4020 -0.1092 0.6729 0.042 Uiso 1 1 calc R U . . .
C34 C 0.42753(7) 0.0623(2) 0.65386(11) 0.0495(5) Uani 1 1 d . . . . .
H34A H 0.4011 0.0658 0.5991 0.074 Uiso 1 1 calc R U . . .
H34B H 0.4550 0.0130 0.6637 0.074 Uiso 1 1 calc R U . . .
H34C H 0.4373 0.1568 0.6739 0.074 Uiso 1 1 calc R U . . .
C35 C 0.30951(6) -0.07674(17) 0.55629(9) 0.0309(3) Uani 1 1 d . . . . .
H35A H 0.2821 -0.1369 0.5403 0.037 Uiso 1 1 calc R U . . .
H35B H 0.3378 -0.1372 0.5778 0.037 Uiso 1 1 calc R U . . .
C36 C 0.29744(7) -0.0027(2) 0.48642(9) 0.0386(4) Uani 1 1 d . . . . .
H36A H 0.2683 0.0532 0.4629 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2920 -0.0716 0.4500 0.058 Uiso 1 1 calc R U . . .
H36C H 0.3243 0.0576 0.5017 0.058 Uiso 1 1 calc R U . . .
C37 C 0.23055(5) 0.03566(15) 0.54790(7) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.20133(5) 0.11758(16) 0.48328(8) 0.0261(3) Uani 1 1 d . . . . .
H38 H 0.2138 0.2012 0.4796 0.031 Uiso 1 1 calc R U . . .
C39 C 0.15420(6) 0.07901(17) 0.42408(8) 0.0289(3) Uani 1 1 d . . . . .
H39 H 0.1347 0.1349 0.3799 0.035 Uiso 1 1 calc R U . . .
C40 C 0.13624(5) -0.04174(17) 0.43048(8) 0.0269(3) Uani 1 1 d . . . . .
C41 C 0.16378(6) -0.12341(16) 0.49470(8) 0.0273(3) Uani 1 1 d . . . . .
H41 H 0.1506 -0.2045 0.4991 0.033 Uiso 1 1 calc R U . . .
C42 C 0.21121(6) -0.08487(15) 0.55281(8) 0.0256(3) Uani 1 1 d . . . . .
H42 H 0.2307 -0.1418 0.5965 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07777(2) -0.09402(5) 0.35527(2) 0.03867(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(2) . ?
C1 C6 1.4074(19) . ?
C1 C13 1.5303(18) . ?
C2 C3 1.415(2) . ?
C2 C26 1.501(2) . ?
C3 C4 1.413(2) . ?
C3 C33 1.520(2) . ?
C4 C5 1.410(2) . ?
C4 C35 1.5197(19) . ?
C5 C6 1.3939(19) . ?
C5 C37 1.5025(19) . ?
C6 C7 1.4820(19) . ?
C7 C8 1.3928(19) . ?
C7 C12 1.4042(19) . ?
C8 C9 1.390(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.5208(19) . ?
C13 C14 1.5255(18) . ?
C13 C25 1.5279(19) . ?
C14 C15 1.383(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.398(2) . ?
C16 C17 1.388(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.396(2) . ?
C19 C20 1.464(2) . ?
C20 C21 1.392(2) . ?
C20 C25 1.4014(19) . ?
C21 C22 1.386(3) . ?
C22 C23 1.386(2) . ?
C23 C24 1.396(2) . ?
C24 C25 1.381(2) . ?
C26 C31 1.388(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.390(2) . ?
C28 C29 1.388(3) . ?
C29 C30 1.387(2) . ?
C29 C32 1.514(2) . ?
C30 C31 1.388(2) . ?
C33 C34 1.515(3) . ?
C35 C36 1.532(2) . ?
C37 C42 1.391(2) . ?
C37 C38 1.393(2) . ?
C38 C39 1.390(2) . ?
C39 C40 1.380(2) . ?
C40 C41 1.382(2) . ?
C40 Cl1 1.7456(15) . ?
C41 C42 1.392(2) . ?

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 C1 C6 121.22(13) . . ?
C2 C1 C13 128.17(12) . . ?
C6 C1 C13 110.59(12) . . ?
C1 C2 C3 119.02(13) . . ?
C1 C2 C26 120.81(13) . . ?
C3 C2 C26 120.16(13) . . ?
C4 C3 C2 119.98(13) . . ?
C4 C3 C33 121.53(13) . . ?
C2 C3 C33 118.48(14) . . ?
C5 C4 C3 119.99(13) . . ?
C5 C4 C35 118.95(13) . . ?
C3 C4 C35 121.06(13) . . ?
C6 C5 C4 119.55(13) . . ?
C6 C5 C37 119.89(13) . . ?
C4 C5 C37 120.54(12) . . ?
C5 C6 C1 120.09(13) . . ?
C5 C6 C7 131.34(13) . . ?
C1 C6 C7 108.48(12) . . ?
C8 C7 C12 119.27(13) . . ?
C8 C7 C6 132.76(13) . . ?
C12 C7 C6 107.88(12) . . ?
C9 C8 C7 119.02(13) . . ?
C8 C9 C10 121.27(14) . . ?
C9 C10 C11 119.97(14) . . ?
C12 C11 C10 118.86(13) . . ?
C11 C12 C7 121.58(13) . . ?
C11 C12 C13 126.94(12) . . ?
C7 C12 C13 111.46(12) . . ?
C12 C13 C14 113.79(11) . . ?
C12 C13 C25 112.27(11) . . ?
C14 C13 C25 101.29(11) . . ?
C12 C13 C1 101.33(11) . . ?
C14 C13 C1 115.50(11) . . ?
C25 C13 C1 113.18(11) . . ?
C15 C14 C19 121.22(13) . . ?
C15 C14 C13 128.23(13) . . ?
C19 C14 C13 110.54(12) . . ?
C14 C15 C16 118.30(15) . . ?
C17 C16 C15 120.71(16) . . ?
C18 C17 C16 120.93(14) . . ?
C17 C18 C19 118.89(15) . . ?
C18 C19 C14 119.91(15) . . ?
C18 C19 C20 131.11(15) . . ?
C14 C19 C20 108.98(12) . . ?
C21 C20 C25 119.90(14) . . ?
C21 C20 C19 131.74(14) . . ?
C25 C20 C19 108.36(13) . . ?
C22 C21 C20 118.79(15) . . ?
C23 C22 C21 121.13(15) . . ?
C22 C23 C24 120.45(15) . . ?
C25 C24 C23 118.55(14) . . ?
C24 C25 C20 121.16(14) . . ?
C24 C25 C13 128.06(13) . . ?
C20 C25 C13 110.78(12) . . ?
C31 C26 C27 118.15(14) . . ?
C31 C26 C2 120.94(13) . . ?
C27 C26 C2 120.87(14) . . ?
C28 C27 C26 120.60(16) . . ?
C29 C28 C27 121.16(15) . . ?
C30 C29 C28 117.97(14) . . ?
C30 C29 C32 120.51(16) . . ?
C28 C29 C32 121.49(16) . . ?
C29 C30 C31 121.17(16) . . ?
C30 C31 C26 120.87(15) . . ?
C34 C33 C3 113.78(15) . . ?
C4 C35 C36 113.76(14) . . ?
C42 C37 C38 118.49(13) . . ?
C42 C37 C5 120.45(13) . . ?
C38 C37 C5 121.05(13) . . ?
C39 C38 C37 121.10(14) . . ?
C40 C39 C38 118.96(14) . . ?
C39 C40 C41 121.46(14) . . ?
C39 C40 Cl1 119.34(12) . . ?
C41 C40 Cl1 119.19(12) . . ?
C40 C41 C42 118.86(14) . . ?
C37 C42 C41 121.10(14) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.047

