# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mx5290_sq
_database_code_depnum_ccdc_archive 'CCDC 1893896'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2016-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 O2'
_chemical_formula_sum            'C34 H30 O2'
_chemical_formula_weight         470.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3791(14)
_cell_length_b                   19.941(3)
_cell_length_c                   16.727(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.294(2)
_cell_angle_gamma                90
_cell_volume                     2790.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4818
_cell_measurement_theta_min      1.2194
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.072
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.591
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9389
	          2theta: -19.7053
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9389
	          2theta: -19.7053
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             6564
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1036
_diffrn_orient_matrix_UB_12      0.0566
_diffrn_orient_matrix_UB_13      -0.0189
_diffrn_orient_matrix_UB_21      0.0215
_diffrn_orient_matrix_UB_22      -0.0274
_diffrn_orient_matrix_UB_23      0.0361
_diffrn_orient_matrix_UB_31      0.0182
_diffrn_orient_matrix_UB_32      -0.0397
_diffrn_orient_matrix_UB_33      -0.0410
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5252
_reflns_number_total             6369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+2.3186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C26(H26), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3839(2) 0.91684(8) 0.71757(11) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.3011(2) 0.47534(8) 0.54021(10) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.2025(3) 0.71524(11) 0.56981(13) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.1714(3) 0.69315(11) 0.65828(13) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.3077(3) 0.64571(11) 0.68440(13) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.3885(3) 0.64931(12) 0.75923(14) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.3597 0.6819 0.7955 0.029 Uiso 1 1 calc R . . . .
C5 C 0.5116(3) 0.60496(13) 0.78067(15) 0.0299(6) Uani 1 1 d . . . . .
H5 H 0.5636 0.6076 0.8312 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5568(3) 0.55681(12) 0.72660(15) 0.0268(5) Uani 1 1 d . . . . .
H6 H 0.6403 0.5276 0.7405 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4776(3) 0.55240(11) 0.65206(14) 0.0221(5) Uani 1 1 d . . . . .
H7 H 0.5088 0.5201 0.6161 0.027 Uiso 1 1 calc R . . . .
C8 C 0.3511(3) 0.59570(11) 0.62965(13) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.2673(3) 0.59345(11) 0.54890(13) 0.0199(5) Uani 1 1 d . . . . .
C10 C 0.2494(3) 0.53361(12) 0.50381(14) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.1808(3) 0.53515(13) 0.42624(14) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.1724 0.4961 0.3960 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1252(3) 0.59546(13) 0.39441(15) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.0832 0.5965 0.3417 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1301(3) 0.65423(12) 0.43865(14) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.0527(3) 0.71630(12) 0.40130(15) 0.0281(6) Uani 1 1 d . . . . .
H14A H -0.0623 0.7099 0.3968 0.034 Uiso 1 1 calc R . . . .
H14B H 0.0889 0.7218 0.3477 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0899(3) 0.78016(12) 0.44894(15) 0.0276(6) Uani 1 1 d . . . . .
H15A H 0.1970 0.7954 0.4392 0.033 Uiso 1 1 calc R . . . .
H15B H 0.0152 0.8152 0.4318 0.033 Uiso 1 1 calc R . . . .
C16 C 0.0772(3) 0.76651(12) 0.53774(14) 0.0235(5) Uani 1 1 d . . . . .
H16A H -0.0289 0.7497 0.5467 0.028 Uiso 1 1 calc R . . . .
H16B H 0.0917 0.8082 0.5672 0.028 Uiso 1 1 calc R . . . .
C17 C 0.1988(3) 0.65280(11) 0.51659(13) 0.0189(5) Uani 1 1 d . . . . .
C18 C 0.2504(4) 0.41328(12) 0.50366(16) 0.0318(6) Uani 1 1 d . . . . .
H18A H 0.2993 0.4082 0.4535 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.1363 0.4134 0.4946 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.2818 0.3767 0.5384 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.0126(3) 0.65385(12) 0.66321(14) 0.0227(5) Uani 1 1 d . . . . .
H19A H -0.0713 0.6765 0.6312 0.027 Uiso 1 1 calc R . . . .
H19B H 0.0251 0.6092 0.6414 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0354(3) 0.64850(12) 0.74931(15) 0.0269(5) Uani 1 1 d . . . . .
H20A H -0.1257 0.6184 0.7523 0.032 Uiso 1 1 calc R . . . .
H20B H 0.0528 0.6307 0.7830 0.032 Uiso 1 1 calc R . . . .
C21 C -0.0799(3) 0.71782(13) 0.77811(16) 0.0308(6) Uani 1 1 d . . . . .
H21A H -0.1809 0.7312 0.7516 0.037 Uiso 1 1 calc R . . . .
H21B H -0.0937 0.7163 0.8353 0.037 Uiso 1 1 calc R . . . .
C22 C 0.0465(3) 0.76923(12) 0.76118(14) 0.0260(5) Uani 1 1 d . . . . .
C23 C 0.1678(3) 0.75717(11) 0.70888(13) 0.0207(5) Uani 1 1 d . . . . .
C24 C 0.2845(3) 0.80629(11) 0.69645(14) 0.0218(5) Uani 1 1 d . . . . .
C25 C 0.2731(3) 0.86903(12) 0.73470(14) 0.0246(5) Uani 1 1 d . . . . .
C26 C 0.1505(3) 0.88097(13) 0.78538(15) 0.0295(6) Uani 1 1 d . . . . .
H26 H 0.1427 0.9224 0.8104 0.035 Uiso 1 1 calc R . . . .
C27 C 0.0406(3) 0.83152(12) 0.79851(15) 0.0302(6) Uani 1 1 d . . . . .
H27 H -0.0398 0.8399 0.8333 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4081(3) 0.79221(11) 0.63828(15) 0.0226(5) Uani 1 1 d . . . . .
C29 C 0.5616(3) 0.82010(13) 0.64467(17) 0.0300(6) Uani 1 1 d . . . . .
H29 H 0.5915 0.8469 0.6885 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6698(3) 0.80819(13) 0.58648(18) 0.0364(7) Uani 1 1 d . . . . .
H30 H 0.7711 0.8274 0.5911 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6268(3) 0.76770(14) 0.52137(17) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.6978 0.7608 0.4814 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4769(3) 0.73734(12) 0.51605(15) 0.0246(5) Uani 1 1 d . . . . .
H32 H 0.4494 0.7092 0.4731 0.030 Uiso 1 1 calc R . . . .
C33 C 0.3679(3) 0.74851(11) 0.57397(14) 0.0200(5) Uani 1 1 d . . . . .
C34 C 0.3581(4) 0.98346(13) 0.7453(2) 0.0414(7) Uani 1 1 d . . . . .
H34A H 0.2556 0.9991 0.7245 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.4402 1.0124 0.7273 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.3612 0.9837 0.8028 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.372(3) . ?
O1 C34 1.428(3) . ?
O2 C10 1.371(3) . ?
O2 C18 1.434(3) . ?
C1 C2 1.580(3) . ?
C1 C16 1.540(3) . ?
C1 C17 1.530(3) . ?
C1 C33 1.535(3) . ?
C2 C3 1.527(3) . ?
C2 C19 1.551(3) . ?
C2 C23 1.533(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.415(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(3) . ?
C8 C9 1.487(3) . ?
C9 C10 1.415(3) . ?
C9 C17 1.409(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 C14 1.515(3) . ?
C13 C17 1.395(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.525(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.520(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.512(4) . ?
C22 C23 1.400(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.408(3) . ?
C24 C25 1.411(3) . ?
C24 C28 1.488(3) . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(3) . ?
C28 C33 1.410(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 C34 117.5(2) . . ?
C10 O2 C18 117.6(2) . . ?
C16 C1 C2 111.46(18) . . ?
C17 C1 C2 108.61(18) . . ?
C17 C1 C16 110.30(19) . . ?
C17 C1 C33 111.49(18) . . ?
C33 C1 C2 105.96(18) . . ?
C33 C1 C16 108.96(18) . . ?
C3 C2 C1 106.26(17) . . ?
C3 C2 C19 107.55(18) . . ?
C3 C2 C23 113.33(19) . . ?
C19 C2 C1 112.26(19) . . ?
C23 C2 C1 107.12(18) . . ?
C23 C2 C19 110.33(18) . . ?
C4 C3 C2 122.9(2) . . ?
C4 C3 C8 119.3(2) . . ?
C8 C3 C2 117.8(2) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(2) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C9 118.9(2) . . ?
C7 C8 C3 118.6(2) . . ?
C7 C8 C9 122.3(2) . . ?
C10 C9 C8 122.7(2) . . ?
C17 C9 C8 118.9(2) . . ?
C17 C9 C10 118.4(2) . . ?
O2 C10 C9 117.2(2) . . ?
O2 C10 C11 122.5(2) . . ?
C11 C10 C9 120.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 C17 118.7(2) . . ?
C17 C13 C14 123.1(2) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.4(2) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.7(2) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C1 C16 H16A 109.2 . . ?
C1 C16 H16B 109.2 . . ?
C15 C16 C1 112.01(19) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C9 C17 C1 117.8(2) . . ?
C13 C17 C1 121.4(2) . . ?
C13 C17 C9 120.8(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.4 . . ?
C2 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C2 111.1(2) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 108.7(2) . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.7(2) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 122.8(2) . . ?
C27 C22 C21 118.5(2) . . ?
C27 C22 C23 118.6(2) . . ?
C22 C23 C2 121.7(2) . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 C2 117.5(2) . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 C28 118.7(2) . . ?
C25 C24 C28 122.1(2) . . ?
O1 C25 C24 117.2(2) . . ?
O1 C25 C26 122.8(2) . . ?
C26 C25 C24 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C24 123.1(2) . . ?
C29 C28 C33 118.8(2) . . ?
C33 C28 C24 118.1(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C1 118.5(2) . . ?
C32 C33 C1 121.9(2) . . ?
C32 C33 C28 119.6(2) . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C26 C27 178.3(2) . . . . ?
O2 C10 C11 C12 177.3(2) . . . . ?
C1 C2 C3 C4 135.9(2) . . . . ?
C1 C2 C3 C8 -44.8(3) . . . . ?
C1 C2 C19 C20 -165.73(19) . . . . ?
C1 C2 C23 C22 132.3(2) . . . . ?
C1 C2 C23 C24 -42.8(3) . . . . ?
C2 C1 C16 C15 -171.3(2) . . . . ?
C2 C1 C17 C9 -38.4(3) . . . . ?
C2 C1 C17 C13 141.6(2) . . . . ?
C2 C1 C33 C28 -41.9(3) . . . . ?
C2 C1 C33 C32 138.9(2) . . . . ?
C2 C3 C4 C5 179.8(2) . . . . ?
C2 C3 C8 C7 179.0(2) . . . . ?
C2 C3 C8 C9 2.4(3) . . . . ?
C2 C19 C20 C21 68.0(3) . . . . ?
C2 C23 C24 C25 172.4(2) . . . . ?
C2 C23 C24 C28 -2.8(3) . . . . ?
C3 C2 C19 C20 77.7(2) . . . . ?
C3 C2 C23 C22 -110.8(2) . . . . ?
C3 C2 C23 C24 74.0(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C8 C9 C10 -152.7(2) . . . . ?
C3 C8 C9 C17 25.5(3) . . . . ?
C4 C3 C8 C7 -1.7(3) . . . . ?
C4 C3 C8 C9 -178.3(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C3 1.5(3) . . . . ?
C6 C7 C8 C9 178.0(2) . . . . ?
C7 C8 C9 C10 30.9(3) . . . . ?
C7 C8 C9 C17 -150.9(2) . . . . ?
C8 C3 C4 C5 0.5(4) . . . . ?
C8 C9 C10 O2 5.4(3) . . . . ?
C8 C9 C10 C11 -175.1(2) . . . . ?
C8 C9 C17 C1 -5.1(3) . . . . ?
C8 C9 C17 C13 174.9(2) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C9 C17 C1 173.2(2) . . . . ?
C10 C9 C17 C13 -6.8(3) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C11 C12 C13 C14 -174.5(2) . . . . ?
C11 C12 C13 C17 2.4(4) . . . . ?
C12 C13 C14 C15 -170.1(2) . . . . ?
C12 C13 C17 C1 -177.7(2) . . . . ?
C12 C13 C17 C9 2.3(3) . . . . ?
C13 C14 C15 C16 -43.1(3) . . . . ?
C14 C13 C17 C1 -0.9(4) . . . . ?
C14 C13 C17 C9 179.1(2) . . . . ?
C14 C15 C16 C1 63.9(3) . . . . ?
C16 C1 C2 C3 -177.00(19) . . . . ?
C16 C1 C2 C19 65.7(2) . . . . ?
C16 C1 C2 C23 -55.6(2) . . . . ?
C16 C1 C17 C9 -160.86(19) . . . . ?
C16 C1 C17 C13 19.1(3) . . . . ?
C16 C1 C33 C28 78.1(2) . . . . ?
C16 C1 C33 C32 -101.1(2) . . . . ?
C17 C1 C2 C3 61.3(2) . . . . ?
C17 C1 C2 C19 -56.0(2) . . . . ?
C17 C1 C2 C23 -177.29(18) . . . . ?
C17 C1 C16 C15 -50.5(3) . . . . ?
C17 C1 C33 C28 -159.9(2) . . . . ?
C17 C1 C33 C32 20.9(3) . . . . ?
C17 C9 C10 O2 -172.8(2) . . . . ?
C17 C9 C10 C11 6.7(3) . . . . ?
C17 C13 C14 C15 13.1(3) . . . . ?
C18 O2 C10 C9 165.5(2) . . . . ?
C18 O2 C10 C11 -14.0(3) . . . . ?
C19 C2 C3 C4 -103.7(2) . . . . ?
C19 C2 C3 C8 75.6(2) . . . . ?
C19 C2 C23 C22 9.9(3) . . . . ?
C19 C2 C23 C24 -165.3(2) . . . . ?
C19 C20 C21 C22 -49.7(3) . . . . ?
C20 C21 C22 C23 14.2(4) . . . . ?
C20 C21 C22 C27 -166.6(2) . . . . ?
C21 C22 C23 C2 6.3(4) . . . . ?
C21 C22 C23 C24 -178.7(2) . . . . ?
C21 C22 C27 C26 -179.3(3) . . . . ?
C22 C23 C24 C25 -2.8(3) . . . . ?
C22 C23 C24 C28 -178.0(2) . . . . ?
C23 C2 C3 C4 18.5(3) . . . . ?
C23 C2 C3 C8 -162.2(2) . . . . ?
C23 C2 C19 C20 -46.3(3) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C23 C24 C25 O1 -176.5(2) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C23 C24 C28 C29 -151.5(2) . . . . ?
C23 C24 C28 C33 28.3(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C24 C28 C29 C30 -176.5(2) . . . . ?
C24 C28 C33 C1 -3.0(3) . . . . ?
C24 C28 C33 C32 176.2(2) . . . . ?
C25 C24 C28 C29 33.5(4) . . . . ?
C25 C24 C28 C33 -146.7(2) . . . . ?
C25 C26 C27 C22 -1.1(4) . . . . ?
C27 C22 C23 C2 -172.9(2) . . . . ?
C27 C22 C23 C24 2.1(4) . . . . ?
C28 C24 C25 O1 -1.5(3) . . . . ?
C28 C24 C25 C26 176.6(2) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C28 C33 C1 176.8(2) . . . . ?
C29 C28 C33 C32 -3.9(3) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C1 -179.5(2) . . . . ?
C31 C32 C33 C28 1.3(4) . . . . ?
C33 C1 C2 C3 -58.6(2) . . . . ?
C33 C1 C2 C19 -175.92(18) . . . . ?
C33 C1 C2 C23 62.8(2) . . . . ?
C33 C1 C16 C15 72.2(2) . . . . ?
C33 C1 C17 C9 78.0(2) . . . . ?
C33 C1 C17 C13 -102.1(2) . . . . ?
C33 C28 C29 C30 3.6(4) . . . . ?
C34 O1 C25 C24 170.0(2) . . . . ?
C34 O1 C25 C26 -8.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx7344
_database_code_depnum_ccdc_archive 'CCDC 1893901'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 N2 O2'
_chemical_formula_sum            'C58 H48 N2 O2'
_chemical_formula_weight         804.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.780(7)
_cell_length_b                   9.939(2)
_cell_length_c                   19.014(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.965(3)
_cell_angle_gamma                90
_cell_volume                     4210.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4665
_cell_measurement_theta_min      1.1912
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.217
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19466
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4511
_reflns_number_total             4801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+4.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49210(5) 0.74165(12) 0.98453(6) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.33067(6) 0.52818(15) 0.63904(8) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.52647(7) 0.82626(16) 0.96387(8) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.57229(8) 0.90410(18) 1.01861(9) 0.0307(4) Uani 1 1 d . . . . .
H2 H 0.581057 0.898521 1.072419 0.037 Uiso 1 1 calc R . . . .
C3 C 0.60486(8) 0.98903(18) 0.99483(9) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.636405 1.040539 1.032967 0.038 Uiso 1 1 calc R . . . .
C4 C 0.59299(7) 1.00178(16) 0.91650(9) 0.0255(3) Uani 1 1 d . . . . .
C5 C 0.62872(8) 1.10168(18) 0.89394(9) 0.0322(4) Uani 1 1 d . . . . .
H5A H 0.670648 1.103035 0.935082 0.039 Uiso 1 1 calc R . . . .
H5B H 0.611658 1.192719 0.891052 0.039 Uiso 1 1 calc R . . . .
C6 C 0.62862(7) 1.06842(18) 0.81606(9) 0.0305(4) Uani 1 1 d . . . . .
H6A H 0.652736 0.986333 0.821374 0.037 Uiso 1 1 calc R . . . .
H6B H 0.646959 1.143315 0.799756 0.037 Uiso 1 1 calc R . . . .
C7 C 0.56464(7) 1.04591(16) 0.75455(9) 0.0252(3) Uani 1 1 d . . . . .
H7A H 0.564821 1.029506 0.703295 0.030 Uiso 1 1 calc R . . . .
H7B H 0.540753 1.128145 0.749856 0.030 Uiso 1 1 calc R . . . .
C8 C 0.53463(6) 0.92502(15) 0.77502(8) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.54740(6) 0.92250(15) 0.86121(8) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.51401(6) 0.83172(15) 0.88413(8) 0.0207(3) Uani 1 1 d . . . . .
C11 C 0.46647(6) 0.74947(15) 0.82290(8) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.44600(7) 0.62506(16) 0.83700(9) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.463016 0.590187 0.888741 0.030 Uiso 1 1 calc R . . . .
C13 C 0.40178(7) 0.55177(17) 0.77777(9) 0.0274(3) Uani 1 1 d . . . . .
H13 H 0.389569 0.467200 0.789172 0.033 Uiso 1 1 calc R . . . .
C14 C 0.37516(7) 0.60132(16) 0.70167(8) 0.0246(3) Uani 1 1 d . . . . .
C15 C 0.39545(6) 0.72370(16) 0.68657(8) 0.0227(3) Uani 1 1 d . . . . .
H15 H 0.377380 0.759074 0.634954 0.027 Uiso 1 1 calc R . . . .
C16 C 0.44144(6) 0.79546(15) 0.74501(8) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.28435(7) 0.45842(16) 0.64819(9) 0.0257(3) Uani 1 1 d . . . . .
C18 C 0.26001(8) 0.5073(2) 0.69615(10) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.273693 0.590077 0.723107 0.049 Uiso 1 1 calc R . . . .
C19 C 0.21518(9) 0.4340(3) 0.70461(12) 0.0655(8) Uani 1 1 d . . . . .
H19 H 0.198893 0.466796 0.738192 0.079 Uiso 1 1 calc R . . . .
C20 C 0.19411(9) 0.3145(3) 0.66493(15) 0.0730(10) Uani 1 1 d . . . . .
H20 H 0.163604 0.265092 0.671007 0.088 Uiso 1 1 calc R . . . .
C21 C 0.21801(9) 0.2683(2) 0.61658(16) 0.0614(8) Uani 1 1 d . . . . .
H21 H 0.203516 0.186678 0.588641 0.074 Uiso 1 1 calc R . . . .
C22 C 0.26259(7) 0.33832(17) 0.60791(12) 0.0384(4) Uani 1 1 d . . . . .
H22 H 0.278636 0.304585 0.574260 0.046 Uiso 1 1 calc R . . . .
C23 C 0.32791(7) 0.54460(17) 0.56291(9) 0.0267(3) Uani 1 1 d . . . . .
C24 C 0.37928(8) 0.52296(18) 0.55219(10) 0.0322(4) Uani 1 1 d . . . . .
H24 H 0.414994 0.492080 0.594590 0.039 Uiso 1 1 calc R . . . .
C25 C 0.37860(9) 0.54622(19) 0.48006(10) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.413742 0.530689 0.473004 0.046 Uiso 1 1 calc R . . . .
C26 C 0.32679(9) 0.5921(2) 0.41809(10) 0.0409(5) Uani 1 1 d . . . . .
H26 H 0.326493 0.609673 0.368802 0.049 Uiso 1 1 calc R . . . .
C27 C 0.27559(9) 0.6121(2) 0.42847(10) 0.0412(4) Uani 1 1 d . . . . .
H27 H 0.239928 0.642642 0.385854 0.049 Uiso 1 1 calc R . . . .
C28 C 0.27556(8) 0.58819(19) 0.50039(10) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.240032 0.601518 0.506849 0.041 Uiso 1 1 calc R . . . .
C29 C 0.50174(9) 0.7423(2) 1.06402(9) 0.0370(4) Uani 1 1 d . . . . .
H29A H 0.472433 0.683127 1.070070 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.497024 0.834140 1.079312 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.542417 0.710244 1.097406 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3712(19) . ?
O1 C29 1.4230(18) . ?
N1 C14 1.4186(19) . ?
N1 C17 1.415(2) . ?
N1 C23 1.428(2) . ?
C1 C2 1.391(2) . ?
C1 C10 1.410(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 C5 1.512(2) . ?
C4 C9 1.401(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.550(2) . ?
C8 C8 1.556(3) 2_656 ?
C8 C9 1.5272(19) . ?
C8 C16 1.534(2) 2_656 ?
C9 C10 1.416(2) . ?
C10 C11 1.4867(19) . ?
C11 C12 1.406(2) . ?
C11 C16 1.4081(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C17 C18 1.383(2) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(2) . ?
C23 C28 1.390(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1 O1 C29 117.69(13) . . ?
C14 N1 C23 117.84(13) . . ?
C17 N1 C14 121.46(13) . . ?
C17 N1 C23 119.93(13) . . ?
O1 C1 C2 122.18(13) . . ?
O1 C1 C10 117.43(13) . . ?
C2 C1 C10 120.39(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.00(14) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.91(15) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.19(14) . . ?
C3 C4 C9 118.36(15) . . ?
C9 C4 C5 122.44(14) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.53(13) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C7 109.81(14) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C6 C7 C8 112.00(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 C8 111.63(10) . 2_656 ?
C9 C8 C7 112.67(12) . . ?
C9 C8 C8 108.11(14) . 2_656 ?
C9 C8 C16 109.37(11) . 2_656 ?
C16 C8 C7 107.96(12) 2_656 . ?
C16 C8 C8 106.93(9) 2_656 2_656 ?
C4 C9 C8 121.08(13) . . ?
C4 C9 C10 121.02(13) . . ?
C10 C9 C8 117.80(12) . . ?
C1 C10 C9 118.25(13) . . ?
C1 C10 C11 123.12(13) . . ?
C9 C10 C11 118.61(12) . . ?
C12 C11 C10 124.23(13) . . ?
C12 C11 C16 117.16(13) . . ?
C16 C11 C10 118.57(13) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.03(14) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.36(15) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 N1 122.14(14) . . ?
C13 C14 C15 118.28(13) . . ?
C15 C14 N1 119.50(13) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.78(13) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C8 119.57(12) . 2_656 ?
C15 C16 C8 120.20(12) . 2_656 ?
C15 C16 C11 120.23(14) . . ?
C18 C17 N1 121.35(16) . . ?
C18 C17 C22 119.20(17) . . ?
C22 C17 N1 119.45(16) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.87(19) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 N1 119.33(15) . . ?
C28 C23 N1 120.99(15) . . ?
C28 C23 C24 119.60(15) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.30(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.18(17) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.53(16) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.85(17) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.54(17) . . ?
C27 C28 H28 120.2 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.95(16) . . . . ?
O1 C1 C10 C9 177.50(13) . . . . ?
O1 C1 C10 C11 -0.8(2) . . . . ?
N1 C14 C15 C16 -176.16(14) . . . . ?
N1 C17 C18 C19 -178.81(17) . . . . ?
N1 C17 C22 C21 179.36(16) . . . . ?
N1 C23 C24 C25 -176.05(16) . . . . ?
N1 C23 C28 C27 175.53(16) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C10 C11 C12 -26.7(2) . . . . ?
C1 C10 C11 C16 155.75(14) . . . . ?
C2 C1 C10 C9 -2.8(2) . . . . ?
C2 C1 C10 C11 178.87(15) . . . . ?
C2 C3 C4 C5 177.28(17) . . . . ?
C2 C3 C4 C9 -1.7(3) . . . . ?
C3 C4 C5 C6 157.98(16) . . . . ?
C3 C4 C9 C8 -176.17(14) . . . . ?
C3 C4 C9 C10 0.1(2) . . . . ?
C4 C5 C6 C7 50.61(19) . . . . ?
C4 C9 C10 C1 2.1(2) . . . . ?
C4 C9 C10 C11 -179.55(13) . . . . ?
C5 C4 C9 C8 4.9(2) . . . . ?
C5 C4 C9 C10 -178.78(15) . . . . ?
C5 C6 C7 C8 -62.16(18) . . . . ?
C6 C7 C8 C8 165.02(14) . . . 2_656 ?
C6 C7 C8 C9 43.15(17) . . . . ?
C6 C7 C8 C16 -77.73(15) . . . 2_656 ?
C7 C8 C9 C4 -14.65(19) . . . . ?
C7 C8 C9 C10 168.92(13) . . . . ?
C8 C8 C9 C4 -138.49(12) 2_656 . . . ?
C8 C8 C9 C10 45.08(13) 2_656 . . . ?
C8 C9 C10 C1 178.49(13) . . . . ?
C8 C9 C10 C11 -3.12(19) . . . . ?
C9 C4 C5 C6 -23.1(2) . . . . ?
C9 C10 C11 C12 155.03(14) . . . . ?
C9 C10 C11 C16 -22.6(2) . . . . ?
C10 C1 C2 C3 1.4(3) . . . . ?
C10 C11 C12 C13 -179.59(15) . . . . ?
C10 C11 C16 C8 2.4(2) . . . 2_656 ?
C10 C11 C16 C15 -177.79(13) . . . . ?
C11 C12 C13 C14 -1.2(2) . . . . ?
C12 C11 C16 C8 -175.35(13) . . . 2_656 ?
C12 C11 C16 C15 4.5(2) . . . . ?
C12 C13 C14 N1 178.62(15) . . . . ?
C12 C13 C14 C15 1.9(2) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 N1 C17 C18 34.3(2) . . . . ?
C14 N1 C17 C22 -145.96(16) . . . . ?
C14 N1 C23 C24 54.2(2) . . . . ?
C14 N1 C23 C28 -122.64(18) . . . . ?
C14 C15 C16 C8 175.90(13) . . . 2_656 ?
C14 C15 C16 C11 -3.9(2) . . . . ?
C16 C8 C9 C4 105.43(15) 2_656 . . . ?
C16 C8 C9 C10 -71.01(16) 2_656 . . . ?
C16 C11 C12 C13 -2.0(2) . . . . ?
C17 N1 C14 C13 41.8(2) . . . . ?
C17 N1 C14 C15 -141.52(16) . . . . ?
C17 N1 C23 C24 -135.75(17) . . . . ?
C17 N1 C23 C28 47.4(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C17 C22 C21 -0.9(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C22 C17 C18 C19 1.4(3) . . . . ?
C23 N1 C14 C13 -148.24(16) . . . . ?
C23 N1 C14 C15 28.4(2) . . . . ?
C23 N1 C17 C18 -135.43(17) . . . . ?
C23 N1 C17 C22 44.3(2) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C23 0.5(3) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C29 O1 C1 C2 4.4(2) . . . . ?
C29 O1 C1 C10 -175.89(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx7328
_database_code_depnum_ccdc_archive 'CCDC 1893897'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 F6 O2'
_chemical_formula_sum            'C36 H28 F6 O2'
_chemical_formula_weight         606.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.2726(9)
_cell_length_b                   16.7645(9)
_cell_length_c                   8.6005(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.329(3)
_cell_angle_gamma                90
_cell_volume                     2770.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8180
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8403
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2375
_reflns_number_total             2733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+2.2281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F1-C18 = F1A-C18 = F2-C18 = F2A-C18 = F3-C18 = F3A-C18
 1.36 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F2 \\sim F2A \\sim F3 \\sim F3A \\sim F1 \\sim F1A: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C14(H14), C16(H16)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.6354(4) 0.5398(5) 0.6064(7) 0.079(2) Uani 0.532(13) 1 d D U P A 1
F2 F 0.6792(3) 0.6193(4) 0.4551(11) 0.0728(18) Uani 0.532(13) 1 d D U P A 1
F3 F 0.6080(3) 0.5322(5) 0.3670(8) 0.085(2) Uani 0.532(13) 1 d D U P A 1
O1 O 0.33574(6) 0.76799(8) 0.32793(13) 0.0375(3) Uani 1 1 d . . . . .
C1 C 0.28102(9) 0.78617(13) 0.2136(2) 0.0439(5) Uani 1 1 d . . . . .
H1A H 0.289559 0.759397 0.115580 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.279029 0.843973 0.196813 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.236712 0.767711 0.249528 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.33591(8) 0.80761(10) 0.46694(18) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.28221(8) 0.85716(10) 0.50535(19) 0.0342(4) Uani 1 1 d . . . . .
H3 H 0.241801 0.862914 0.435876 0.041 Uiso 1 1 calc R . . . .
C4 C 0.28769(8) 0.89796(10) 0.6445(2) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.250110 0.930737 0.670819 0.041 Uiso 1 1 calc R . . . .
C5 C 0.34651(8) 0.89268(9) 0.74764(18) 0.0295(4) Uani 1 1 d . . . . .
C6 C 0.40081(7) 0.84312(9) 0.70871(17) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.39479(8) 0.79745(9) 0.57100(17) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.46992(7) 0.83998(9) 0.80722(16) 0.0247(3) Uani 1 1 d . . . . .
C9 C 0.47525(8) 0.91033(10) 0.92265(18) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.515905 0.902442 0.998544 0.036 Uiso 1 1 calc R . . . .
H9B H 0.482360 0.960486 0.865200 0.036 Uiso 1 1 calc R . . . .
C10 C 0.40949(8) 0.91700(10) 1.00932(19) 0.0339(4) Uani 1 1 d . . . . .
H10A H 0.399063 0.865035 1.057032 0.041 Uiso 1 1 calc R . . . .
H10B H 0.416168 0.957158 1.093505 0.041 Uiso 1 1 calc R . . . .
C11 C 0.34987(8) 0.94154(10) 0.8950(2) 0.0363(4) Uani 1 1 d . . . . .
H11A H 0.305575 0.935573 0.945087 0.044 Uiso 1 1 calc R . . . .
H11B H 0.355177 0.998536 0.868172 0.044 Uiso 1 1 calc R . . . .
C12 C 0.45260(8) 0.74251(9) 0.54040(16) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.44148(8) 0.66976(10) 0.46514(17) 0.0300(4) Uani 1 1 d . . . . .
H13 H 0.395757 0.655698 0.425627 0.036 Uiso 1 1 calc R . . . .
C14 C 0.49569(8) 0.61750(10) 0.44670(17) 0.0306(4) Uani 1 1 d . . . . .
H14 H 0.487150 0.567614 0.396460 0.037 Uiso 1 1 calc R . . . .
C15 C 0.56241(8) 0.63836(9) 0.50188(17) 0.0286(3) Uani 1 1 d . . . . .
C16 C 0.57440(8) 0.71049(9) 0.57841(16) 0.0258(3) Uani 1 1 d . . . . .
H16 H 0.620391 0.724365 0.616342 0.031 Uiso 1 1 calc R . . . .
C17 C 0.52030(8) 0.76232(9) 0.60009(16) 0.0246(3) Uani 1 1 d . . . . .
C18 C 0.62139(9) 0.58317(10) 0.48434(19) 0.0357(4) Uani 1 1 d D . . . .
F1A F 0.6628(4) 0.5731(5) 0.6186(7) 0.0715(19) Uani 0.468(13) 1 d D U P A 2
F2A F 0.6657(4) 0.6094(5) 0.3889(11) 0.083(2) Uani 0.468(13) 1 d D U P A 2
F3A F 0.6064(3) 0.5112(3) 0.4413(13) 0.074(2) Uani 0.468(13) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C18 1.289(4) . ?
F2 C18 1.310(5) . ?
F3 C18 1.333(4) . ?
O1 C1 1.4196(19) . ?
O1 C2 1.3674(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(2) . ?
C2 C7 1.402(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.397(2) . ?
C5 C11 1.506(2) . ?
C6 C7 1.408(2) . ?
C6 C8 1.525(2) . ?
C7 C12 1.484(2) . ?
C8 C8 1.576(3) 2_656 ?
C8 C9 1.540(2) . ?
C8 C17 1.531(2) 2_656 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.390(2) . ?
C12 C17 1.405(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 C16 1.388(2) . ?
C15 C18 1.482(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C18 F1A 1.364(4) . ?
C18 F2A 1.305(5) . ?
C18 F3A 1.289(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 116.99(14) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.15(14) . . ?
O1 C2 C7 116.59(14) . . ?
C3 C2 C7 120.24(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.71(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.97(15) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.37(15) . . ?
C4 C5 C11 118.95(14) . . ?
C6 C5 C11 122.67(14) . . ?
C5 C6 C7 120.64(14) . . ?
C5 C6 C8 121.76(14) . . ?
C7 C6 C8 117.51(13) . . ?
C2 C7 C6 118.85(14) . . ?
C2 C7 C12 122.99(14) . . ?
C6 C7 C12 118.12(13) . . ?
C6 C8 C8 107.81(14) . 2_656 ?
C6 C8 C9 110.17(12) . . ?
C6 C8 C17 112.76(12) . 2_656 ?
C9 C8 C8 112.71(10) . 2_656 ?
C17 C8 C8 104.93(9) 2_656 2_656 ?
C17 C8 C9 108.42(12) 2_656 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.75(13) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 108.76(14) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C5 C11 C10 112.43(13) . . ?
C5 C11 H11A 109.1 . . ?
C5 C11 H11B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C7 122.39(14) . . ?
C13 C12 C17 118.93(14) . . ?
C17 C12 C7 118.50(14) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.24(15) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.49(15) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.06(14) . . ?
C14 C15 C18 120.53(14) . . ?
C16 C15 C18 119.38(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.79(14) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C8 117.75(13) . 2_656 ?
C16 C17 C8 122.75(13) . 2_656 ?
C16 C17 C12 119.45(14) . . ?
F1 C18 F2 106.8(4) . . ?
F1 C18 F3 105.8(3) . . ?
F1 C18 C15 112.6(2) . . ?
F2 C18 F3 105.6(4) . . ?
F2 C18 C15 113.6(3) . . ?
F3 C18 C15 111.8(3) . . ?
F1A C18 C15 113.3(2) . . ?
F2A C18 C15 113.4(4) . . ?
F2A C18 F1A 101.8(4) . . ?
F3A C18 C15 117.2(3) . . ?
F3A C18 F1A 103.4(3) . . ?
F3A C18 F2A 106.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)

####################################################################### 
# 
# 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_mx7334
_database_code_depnum_ccdc_archive 'CCDC 1893900'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 O2'
_chemical_formula_sum            'C36 H34 O2'
_chemical_formula_weight         498.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6540(3)
_cell_length_b                   9.8517(3)
_cell_length_c                   14.1628(4)
_cell_angle_alpha                73.127(3)
_cell_angle_beta                 81.424(2)
_cell_angle_gamma                79.786(2)
_cell_volume                     1261.75(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5490
_cell_measurement_theta_min      2.1210
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4936
_reflns_number_total             5772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.3881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C29(H29),
 C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48582(10) 0.72010(10) 0.57258(7) 0.0289(2) Uani 1 1 d . . . . .
O2 O 0.89007(11) 0.66695(11) -0.06094(7) 0.0303(2) Uani 1 1 d . . . . .
C1 C 0.55791(13) 0.78847(13) 0.39922(9) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.46424(14) 0.81214(14) 0.48135(9) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.35447(14) 0.92677(15) 0.46887(10) 0.0267(3) Uani 1 1 d . . . . .
H3 H 0.291122 0.941090 0.524385 0.032 Uiso 1 1 calc R . . . .
C4 C 0.33789(14) 1.01888(15) 0.37649(11) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.262496 1.096345 0.369109 0.033 Uiso 1 1 calc R . . . .
C5 C 0.42867(14) 1.00185(13) 0.29322(10) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.53951(13) 0.88714(13) 0.30485(9) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.64154(13) 0.86189(13) 0.21607(9) 0.0183(2) Uani 1 1 d . . . . .
C8 C 0.63193(14) 0.99706(13) 0.12652(9) 0.0220(3) Uani 1 1 d . . . . .
H8A H 0.677755 1.071147 0.139578 0.026 Uiso 1 1 calc R . . . .
H8B H 0.683968 0.972295 0.066660 0.026 Uiso 1 1 calc R . . . .
C9 C 0.47929(14) 1.05769(14) 0.10698(10) 0.0251(3) Uani 1 1 d . . . . .
H9A H 0.477059 1.137794 0.045610 0.030 Uiso 1 1 calc R . . . .
H9B H 0.430663 0.982539 0.098034 0.030 Uiso 1 1 calc R . . . .
C10 C 0.40451(15) 1.11062(14) 0.19452(10) 0.0269(3) Uani 1 1 d . . . . .
H10A H 0.438831 1.200183 0.193085 0.032 Uiso 1 1 calc R . . . .
H10B H 0.301682 1.133095 0.188084 0.032 Uiso 1 1 calc R . . . .
C11 C 0.60718(13) 0.73845(13) 0.18224(9) 0.0186(2) Uani 1 1 d . . . . .
C12 C 0.47779(13) 0.68648(13) 0.21200(10) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.410357 0.726863 0.256062 0.026 Uiso 1 1 calc R . . . .
C13 C 0.44442(14) 0.57718(14) 0.17909(10) 0.0241(3) Uani 1 1 d . . . . .
C14 C 0.54399(15) 0.52207(14) 0.11297(10) 0.0245(3) Uani 1 1 d . . . . .
H14 H 0.522805 0.449108 0.088146 0.029 Uiso 1 1 calc R . . . .
C15 C 0.67346(14) 0.57168(14) 0.08270(9) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.739502 0.531686 0.037746 0.028 Uiso 1 1 calc R . . . .
C16 C 0.70910(13) 0.67987(13) 0.11708(9) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.85056(13) 0.72951(13) 0.09209(9) 0.0193(3) Uani 1 1 d . . . . .
C18 C 0.94098(14) 0.71687(13) 0.00621(9) 0.0220(3) Uani 1 1 d . . . . .
C19 C 1.07584(14) 0.75676(15) -0.01004(10) 0.0259(3) Uani 1 1 d . . . . .
H19 H 1.137377 0.744722 -0.066866 0.031 Uiso 1 1 calc R . . . .
C20 C 1.11946(14) 0.81376(14) 0.05676(10) 0.0252(3) Uani 1 1 d . . . . .
H20 H 1.212360 0.838566 0.045974 0.030 Uiso 1 1 calc R . . . .
C21 C 1.03096(13) 0.83599(13) 0.13970(9) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.89624(13) 0.79314(12) 0.15760(9) 0.0186(2) Uani 1 1 d . . . . .
C23 C 0.79477(13) 0.81549(12) 0.24781(9) 0.0179(2) Uani 1 1 d . . . . .
C24 C 0.84089(13) 0.92814(13) 0.28941(10) 0.0221(3) Uani 1 1 d . . . . .
H24A H 0.821637 1.024383 0.242795 0.027 Uiso 1 1 calc R . . . .
H24B H 0.784359 0.929478 0.353570 0.027 Uiso 1 1 calc R . . . .
C25 C 0.99761(14) 0.89519(15) 0.30446(10) 0.0246(3) Uani 1 1 d . . . . .
H25A H 1.021909 0.963037 0.336959 0.030 Uiso 1 1 calc R . . . .
H25B H 1.018824 0.796855 0.347883 0.030 Uiso 1 1 calc R . . . .
C26 C 1.08471(14) 0.90846(14) 0.20480(10) 0.0251(3) Uani 1 1 d . . . . .
H26A H 1.084352 1.011285 0.169722 0.030 Uiso 1 1 calc R . . . .
H26B H 1.183828 0.865810 0.215757 0.030 Uiso 1 1 calc R . . . .
C27 C 0.79184(13) 0.67668(13) 0.33249(9) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.67587(13) 0.66669(13) 0.40681(9) 0.0189(2) Uani 1 1 d . . . . .
C29 C 0.67680(14) 0.53890(14) 0.48376(9) 0.0218(3) Uani 1 1 d . . . . .
H29 H 0.598946 0.528068 0.533689 0.026 Uiso 1 1 calc R . . . .
C30 C 0.78879(14) 0.42826(13) 0.48844(9) 0.0228(3) Uani 1 1 d . . . . .
H30 H 0.786142 0.343458 0.541622 0.027 Uiso 1 1 calc R . . . .
C31 C 0.90486(14) 0.43877(13) 0.41699(9) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.90322(13) 0.56382(13) 0.33917(9) 0.0198(3) Uani 1 1 d . . . . .
H32 H 0.980704 0.572515 0.288888 0.024 Uiso 1 1 calc R . . . .
C33 C 0.38228(16) 0.73465(17) 0.65354(10) 0.0330(3) Uani 1 1 d . . . . .
H33A H 0.288221 0.733368 0.635926 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.384394 0.825547 0.668154 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.403125 0.655033 0.712138 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.30748(15) 0.51672(16) 0.21771(12) 0.0333(3) Uani 1 1 d . . . . .
H34A H 0.324141 0.430282 0.272637 0.050 Uiso 1 1 calc GR . . . .
H34B H 0.271610 0.492470 0.164347 0.050 Uiso 1 1 calc GR . . . .
H34C H 0.237745 0.588137 0.241229 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.97800(16) 0.65812(16) -0.14976(10) 0.0303(3) Uani 1 1 d . . . . .
H35A H 0.927115 0.624087 -0.191367 0.046 Uiso 1 1 calc GR . . . .
H35B H 1.064426 0.591124 -0.133123 0.046 Uiso 1 1 calc GR . . . .
H35C H 1.002947 0.753088 -0.185900 0.046 Uiso 1 1 calc GR . . . .
C36 C 1.02840(15) 0.31973(15) 0.42344(10) 0.0283(3) Uani 1 1 d . . . . .
H36A H 1.087591 0.322661 0.473140 0.042 Uiso 1 1 calc GR . . . .
H36B H 1.084652 0.332119 0.358711 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.993124 0.227141 0.442666 0.042 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3669(16) . ?
O1 C33 1.4273(16) . ?
O2 C18 1.3728(16) . ?
O2 C35 1.4246(15) . ?
C1 C2 1.4120(17) . ?
C1 C6 1.4206(17) . ?
C1 C28 1.4917(16) . ?
C2 C3 1.3947(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3934(18) . ?
C5 C6 1.4017(17) . ?
C5 C10 1.5152(18) . ?
C6 C7 1.5293(16) . ?
C7 C8 1.5496(16) . ?
C7 C11 1.5322(17) . ?
C7 C23 1.5615(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5225(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5182(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3945(17) . ?
C11 C16 1.4106(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3927(18) . ?
C13 C14 1.3919(19) . ?
C13 C34 1.5087(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3857(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.4045(17) . ?
C16 C17 1.4905(17) . ?
C17 C18 1.4105(17) . ?
C17 C22 1.4164(17) . ?
C18 C19 1.3937(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3933(18) . ?
C21 C22 1.4030(17) . ?
C21 C26 1.5118(18) . ?
C22 C23 1.5342(16) . ?
C23 C24 1.5525(17) . ?
C23 C27 1.5365(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5237(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5146(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.4137(17) . ?
C27 C32 1.3952(17) . ?
C28 C29 1.4054(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.3867(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3901(18) . ?
C31 C32 1.3939(17) . ?
C31 C36 1.5101(17) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C33 117.62(10) . . ?
C18 O2 C35 118.43(11) . . ?
C2 C1 C6 118.05(11) . . ?
C2 C1 C28 123.41(11) . . ?
C6 C1 C28 118.53(11) . . ?
O1 C2 C1 117.81(11) . . ?
O1 C2 C3 121.66(11) . . ?
C3 C2 C1 120.53(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.06(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.77(12) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.69(12) . . ?
C4 C5 C10 118.20(11) . . ?
C6 C5 C10 123.09(11) . . ?
C1 C6 C7 118.01(10) . . ?
C5 C6 C1 120.86(11) . . ?
C5 C6 C7 121.11(11) . . ?
C6 C7 C8 110.90(10) . . ?
C6 C7 C11 111.29(10) . . ?
C6 C7 C23 109.16(10) . . ?
C8 C7 C23 111.92(10) . . ?
C11 C7 C8 107.33(10) . . ?
C11 C7 C23 106.15(9) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.93(10) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 108.93(11) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C5 C10 C9 112.58(10) . . ?
C5 C10 H10A 109.1 . . ?
C5 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C7 121.78(11) . . ?
C12 C11 C16 120.02(11) . . ?
C16 C11 C7 118.18(11) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.99(12) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C34 120.74(12) . . ?
C14 C13 C12 117.77(12) . . ?
C14 C13 C34 121.43(12) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.21(12) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.38(12) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 119.09(11) . . ?
C15 C16 C11 117.60(11) . . ?
C15 C16 C17 123.23(11) . . ?
C18 C17 C16 123.28(11) . . ?
C18 C17 C22 118.34(11) . . ?
C22 C17 C16 118.38(11) . . ?
O2 C18 C17 117.60(11) . . ?
O2 C18 C19 121.70(12) . . ?
C19 C18 C17 120.68(12) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.65(12) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.76(12) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.82(12) . . ?
C20 C21 C26 117.83(11) . . ?
C22 C21 C26 123.33(11) . . ?
C17 C22 C23 118.59(10) . . ?
C21 C22 C17 120.59(11) . . ?
C21 C22 C23 120.81(11) . . ?
C22 C23 C7 108.57(10) . . ?
C22 C23 C24 110.49(10) . . ?
C22 C23 C27 112.03(9) . . ?
C24 C23 C7 111.73(10) . . ?
C27 C23 C7 106.74(9) . . ?
C27 C23 C24 107.25(10) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.61(10) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 C24 109.36(11) . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C21 C26 C25 113.26(10) . . ?
C21 C26 H26A 108.9 . . ?
C21 C26 H26B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C23 118.72(10) . . ?
C32 C27 C23 121.37(11) . . ?
C32 C27 C28 119.87(11) . . ?
C27 C28 C1 119.37(11) . . ?
C29 C28 C1 123.20(11) . . ?
C29 C28 C27 117.41(11) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.49(12) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.42(12) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 117.44(11) . . ?
C30 C31 C36 121.41(11) . . ?
C32 C31 C36 121.16(12) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 C27 122.35(11) . . ?
C31 C32 H32 118.8 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C34 H34A 109.5 . . ?
C13 C34 H34B 109.5 . . ?
C13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 178.55(13) . . . . ?
O2 C18 C19 C20 176.40(12) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C6 C7 C8 -165.39(11) . . . . ?
C1 C6 C7 C11 75.20(14) . . . . ?
C1 C6 C7 C23 -41.63(14) . . . . ?
C1 C28 C29 C30 -179.74(12) . . . . ?
C2 C1 C6 C5 -2.07(18) . . . . ?
C2 C1 C6 C7 179.65(11) . . . . ?
C2 C1 C28 C27 -157.95(12) . . . . ?
C2 C1 C28 C29 23.62(19) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C3 C4 C5 C10 -178.62(13) . . . . ?
C4 C5 C6 C1 1.07(19) . . . . ?
C4 C5 C6 C7 179.30(11) . . . . ?
C4 C5 C10 C9 -162.96(12) . . . . ?
C5 C6 C7 C8 16.34(16) . . . . ?
C5 C6 C7 C11 -103.08(13) . . . . ?
C5 C6 C7 C23 140.09(12) . . . . ?
C6 C1 C2 O1 -177.50(11) . . . . ?
C6 C1 C2 C3 1.98(18) . . . . ?
C6 C1 C28 C27 21.20(17) . . . . ?
C6 C1 C28 C29 -157.23(12) . . . . ?
C6 C5 C10 C9 18.42(19) . . . . ?
C6 C7 C8 C9 -47.80(14) . . . . ?
C6 C7 C11 C12 16.10(16) . . . . ?
C6 C7 C11 C16 -165.64(11) . . . . ?
C6 C7 C23 C22 -179.01(9) . . . . ?
C6 C7 C23 C24 -56.91(12) . . . . ?
C6 C7 C23 C27 60.04(12) . . . . ?
C7 C8 C9 C10 65.12(14) . . . . ?
C7 C11 C12 C13 178.05(11) . . . . ?
C7 C11 C16 C15 -176.87(11) . . . . ?
C7 C11 C16 C17 6.14(16) . . . . ?
C7 C23 C24 C25 -170.69(10) . . . . ?
C7 C23 C27 C28 -42.17(14) . . . . ?
C7 C23 C27 C32 140.33(11) . . . . ?
C8 C7 C11 C12 -105.41(13) . . . . ?
C8 C7 C11 C16 72.85(13) . . . . ?
C8 C7 C23 C22 -55.86(12) . . . . ?
C8 C7 C23 C24 66.24(13) . . . . ?
C8 C7 C23 C27 -176.80(9) . . . . ?
C8 C9 C10 C5 -48.25(15) . . . . ?
C10 C5 C6 C1 179.69(12) . . . . ?
C10 C5 C6 C7 -2.09(19) . . . . ?
C11 C7 C8 C9 73.96(13) . . . . ?
C11 C7 C23 C22 60.94(11) . . . . ?
C11 C7 C23 C24 -176.96(9) . . . . ?
C11 C7 C23 C27 -60.01(11) . . . . ?
C11 C12 C13 C14 -1.31(19) . . . . ?
C11 C12 C13 C34 176.04(12) . . . . ?
C11 C16 C17 C18 -158.23(12) . . . . ?
C11 C16 C17 C22 21.48(17) . . . . ?
C12 C11 C16 C15 1.42(17) . . . . ?
C12 C11 C16 C17 -175.57(11) . . . . ?
C12 C13 C14 C15 1.55(19) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C11 -1.19(18) . . . . ?
C14 C15 C16 C17 175.66(12) . . . . ?
C15 C16 C17 C18 24.97(19) . . . . ?
C15 C16 C17 C22 -155.32(12) . . . . ?
C16 C11 C12 C13 -0.18(19) . . . . ?
C16 C17 C18 O2 5.45(18) . . . . ?
C16 C17 C18 C19 -175.84(12) . . . . ?
C16 C17 C22 C21 177.23(11) . . . . ?
C16 C17 C22 C23 -3.37(16) . . . . ?
C17 C18 C19 C20 -2.3(2) . . . . ?
C17 C22 C23 C7 -38.45(14) . . . . ?
C17 C22 C23 C24 -161.31(11) . . . . ?
C17 C22 C23 C27 79.17(13) . . . . ?
C18 C17 C22 C21 -3.04(17) . . . . ?
C18 C17 C22 C23 176.35(10) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C19 C20 C21 C22 2.85(19) . . . . ?
C19 C20 C21 C26 -175.86(12) . . . . ?
C20 C21 C22 C17 -0.52(18) . . . . ?
C20 C21 C22 C23 -179.90(11) . . . . ?
C20 C21 C26 C25 -166.02(11) . . . . ?
C21 C22 C23 C7 140.94(11) . . . . ?
C21 C22 C23 C24 18.08(15) . . . . ?
C21 C22 C23 C27 -101.44(13) . . . . ?
C22 C17 C18 O2 -174.26(11) . . . . ?
C22 C17 C18 C19 4.45(18) . . . . ?
C22 C21 C26 C25 15.33(18) . . . . ?
C22 C23 C24 C25 -49.69(13) . . . . ?
C22 C23 C27 C28 -160.88(11) . . . . ?
C22 C23 C27 C32 21.61(16) . . . . ?
C23 C7 C8 C9 -169.96(10) . . . . ?
C23 C7 C11 C12 134.75(12) . . . . ?
C23 C7 C11 C16 -46.99(14) . . . . ?
C23 C24 C25 C26 64.88(14) . . . . ?
C23 C27 C28 C1 2.03(17) . . . . ?
C23 C27 C28 C29 -179.45(11) . . . . ?
C23 C27 C32 C31 177.95(11) . . . . ?
C24 C23 C27 C28 77.72(13) . . . . ?
C24 C23 C27 C32 -99.78(13) . . . . ?
C24 C25 C26 C21 -45.68(15) . . . . ?
C26 C21 C22 C17 178.12(11) . . . . ?
C26 C21 C22 C23 -1.26(18) . . . . ?
C27 C23 C24 C25 72.67(13) . . . . ?
C27 C28 C29 C30 1.81(19) . . . . ?
C28 C1 C2 O1 1.66(18) . . . . ?
C28 C1 C2 C3 -178.87(12) . . . . ?
C28 C1 C6 C5 178.73(11) . . . . ?
C28 C1 C6 C7 0.46(17) . . . . ?
C28 C27 C32 C31 0.47(19) . . . . ?
C28 C29 C30 C31 -0.2(2) . . . . ?
C29 C30 C31 C32 -1.25(19) . . . . ?
C29 C30 C31 C36 178.51(12) . . . . ?
C30 C31 C32 C27 1.12(19) . . . . ?
C32 C27 C28 C1 179.57(11) . . . . ?
C32 C27 C28 C29 -1.91(18) . . . . ?
C33 O1 C2 C1 -173.30(12) . . . . ?
C33 O1 C2 C3 7.23(19) . . . . ?
C34 C13 C14 C15 -175.78(13) . . . . ?
C35 O2 C18 C17 177.86(11) . . . . ?
C35 O2 C18 C19 -0.83(19) . . . . ?
C36 C31 C32 C27 -178.64(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx7327
_database_code_depnum_ccdc_archive 'CCDC 1893899'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 F2 O2'
_chemical_formula_sum            'C34 H28 F2 O2'
_chemical_formula_weight         506.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.993(2)
_cell_length_b                   10.659(2)
_cell_length_c                   12.618(3)
_cell_angle_alpha                77.48(3)
_cell_angle_beta                 84.57(3)
_cell_angle_gamma                70.54(3)
_cell_volume                     1236.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4815
_cell_measurement_theta_min      1.6538
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16694
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5409
_reflns_number_total             5601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+0.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C25(H25), C26(H26), C30(H30),
 C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.36117(10) 1.13405(7) 0.63990(7) 0.0415(2) Uani 1 1 d . . . . .
F2 F 0.96087(9) 0.68043(8) 0.42370(6) 0.0379(2) Uani 1 1 d . . . . .
O1 O 0.37669(10) 0.54704(9) 0.62760(9) 0.0339(2) Uani 1 1 d . . . . .
O2 O 1.00651(10) 0.93679(10) 0.82273(8) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.30204(15) 0.46567(15) 0.60074(13) 0.0373(3) Uani 1 1 d . . . . .
H1A H 0.353740 0.420182 0.542360 0.056 Uiso 1 1 calc GR . . . .
H1B H 0.206850 0.523426 0.576529 0.056 Uiso 1 1 calc GR . . . .
H1C H 0.294192 0.397434 0.664845 0.056 Uiso 1 1 calc GR . . . .
C2 C 0.51004(12) 0.48348(12) 0.66796(9) 0.0229(2) Uani 1 1 d . . . . .
C3 C 0.57696(11) 0.56549(11) 0.70089(9) 0.0190(2) Uani 1 1 d . . . . .
C4 C 0.70893(11) 0.50223(11) 0.75262(8) 0.0175(2) Uani 1 1 d . . . . .
C5 C 0.77710(12) 0.36211(11) 0.76405(9) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.71048(13) 0.28599(11) 0.72460(10) 0.0248(2) Uani 1 1 d . . . . .
H6 H 0.757369 0.191468 0.729429 0.030 Uiso 1 1 calc R . . . .
C7 C 0.57828(13) 0.34418(12) 0.67872(10) 0.0250(2) Uani 1 1 d . . . . .
H7 H 0.534039 0.289467 0.654585 0.030 Uiso 1 1 calc R . . . .
C8 C 0.91723(13) 0.29010(11) 0.81998(10) 0.0253(2) Uani 1 1 d . . . . .
H8A H 0.978404 0.223087 0.777754 0.030 Uiso 1 1 calc R . . . .
H8B H 0.899984 0.239875 0.892871 0.030 Uiso 1 1 calc R . . . .
C9 C 0.99475(12) 0.38688(12) 0.83198(10) 0.0250(2) Uani 1 1 d . . . . .
H9A H 1.033472 0.420673 0.760440 0.030 Uiso 1 1 calc R . . . .
H9B H 1.074924 0.338735 0.881688 0.030 Uiso 1 1 calc R . . . .
C10 C 0.89194(12) 0.50556(11) 0.87713(9) 0.0212(2) Uani 1 1 d . . . . .
H10A H 0.944511 0.563217 0.892787 0.025 Uiso 1 1 calc R . . . .
H10B H 0.848551 0.470662 0.946134 0.025 Uiso 1 1 calc R . . . .
C11 C 0.77362(11) 0.59202(10) 0.79580(8) 0.0167(2) Uani 1 1 d . . . . .
C12 C 0.83874(11) 0.67436(11) 0.70347(9) 0.0179(2) Uani 1 1 d . . . . .
C13 C 0.86453(11) 0.78936(11) 0.72294(9) 0.0199(2) Uani 1 1 d . . . . .
C14 C 0.92106(13) 0.86712(12) 0.63812(10) 0.0268(3) Uani 1 1 d . . . . .
H14 H 0.936826 0.946090 0.649889 0.032 Uiso 1 1 calc R . . . .
C15 C 0.95441(14) 0.83096(13) 0.53730(10) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.993602 0.883580 0.480364 0.036 Uiso 1 1 calc R . . . .
C16 C 0.92930(13) 0.71702(12) 0.52192(9) 0.0256(2) Uani 1 1 d . . . . .
C17 C 0.87228(12) 0.63835(11) 0.60233(9) 0.0212(2) Uani 1 1 d . . . . .
H17 H 0.856056 0.560358 0.588848 0.025 Uiso 1 1 calc R . . . .
C18 C 0.82585(11) 0.82707(11) 0.83094(9) 0.0194(2) Uani 1 1 d . . . . .
C19 C 0.71659(11) 0.78589(10) 0.89345(9) 0.0174(2) Uani 1 1 d . . . . .
C20 C 0.65155(11) 0.69836(10) 0.84803(8) 0.0167(2) Uani 1 1 d . . . . .
C21 C 0.56788(12) 0.62879(11) 0.93751(9) 0.0211(2) Uani 1 1 d . . . . .
H21A H 0.511003 0.588455 0.903555 0.025 Uiso 1 1 calc R . . . .
H21B H 0.635497 0.554505 0.986827 0.025 Uiso 1 1 calc R . . . .
C22 C 0.46980(12) 0.72910(12) 1.00287(9) 0.0238(2) Uani 1 1 d . . . . .
H22A H 0.405245 0.806208 0.953524 0.029 Uiso 1 1 calc R . . . .
H22B H 0.411311 0.684093 1.054869 0.029 Uiso 1 1 calc R . . . .
C23 C 0.55771(13) 0.78073(13) 1.06408(10) 0.0260(2) Uani 1 1 d . . . . .
H23A H 0.494046 0.858494 1.094556 0.031 Uiso 1 1 calc R . . . .
H23B H 0.603378 0.708032 1.125493 0.031 Uiso 1 1 calc R . . . .
C24 C 0.67107(11) 0.82488(11) 0.99317(9) 0.0197(2) Uani 1 1 d . . . . .
C25 C 0.73521(12) 0.90493(11) 1.03044(9) 0.0231(2) Uani 1 1 d . . . . .
H25 H 0.702546 0.934555 1.096844 0.028 Uiso 1 1 calc R . . . .
C26 C 0.84485(12) 0.94160(12) 0.97264(10) 0.0246(2) Uani 1 1 d . . . . .
H26 H 0.888003 0.994971 0.999762 0.030 Uiso 1 1 calc R . . . .
C27 C 0.89233(12) 0.90060(11) 0.87477(10) 0.0230(2) Uani 1 1 d . . . . .
C28 C 1.13678(14) 0.82580(17) 0.82826(13) 0.0403(3) Uani 1 1 d . . . . .
H28A H 1.212902 0.858663 0.791053 0.060 Uiso 1 1 calc GR . . . .
H28B H 1.125656 0.756571 0.793056 0.060 Uiso 1 1 calc GR . . . .
H28C H 1.160871 0.786289 0.904464 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.55070(11) 0.78330(11) 0.75595(9) 0.0176(2) Uani 1 1 d . . . . .
C30 C 0.49738(12) 0.92448(11) 0.74040(9) 0.0216(2) Uani 1 1 d . . . . .
H30 H 0.520357 0.970687 0.788913 0.026 Uiso 1 1 calc R . . . .
C31 C 0.41092(13) 0.99627(11) 0.65382(11) 0.0269(3) Uani 1 1 d . . . . .
C32 C 0.37584(13) 0.93445(13) 0.58075(10) 0.0291(3) Uani 1 1 d . . . . .
H32 H 0.317915 0.986472 0.520759 0.035 Uiso 1 1 calc R . . . .
C33 C 0.42742(12) 0.79377(12) 0.59703(10) 0.0251(2) Uani 1 1 d . . . . .
H33 H 0.403525 0.749346 0.547555 0.030 Uiso 1 1 calc R . . . .
C34 C 0.51384(11) 0.71571(11) 0.68463(9) 0.0195(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
F1 C31 1.3612(14) . ?
F2 C16 1.3569(14) . ?
O1 C1 1.4248(14) . ?
O1 C2 1.3680(15) . ?
O2 C27 1.3870(15) . ?
O2 C28 1.4333(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4084(15) . ?
C2 C7 1.3940(17) . ?
C3 C4 1.4140(16) . ?
C3 C34 1.4875(15) . ?
C4 C5 1.4008(15) . ?
C4 C11 1.5283(14) . ?
C5 C6 1.3954(16) . ?
C5 C8 1.5113(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3813(18) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5197(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5218(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5472(16) . ?
C11 C12 1.5313(15) . ?
C11 C20 1.5676(15) . ?
C12 C13 1.4080(15) . ?
C12 C17 1.3906(16) . ?
C13 C14 1.4016(16) . ?
C13 C18 1.4838(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3872(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3748(18) . ?
C16 C17 1.3775(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4189(16) . ?
C18 C27 1.4022(15) . ?
C19 C20 1.5256(14) . ?
C19 C24 1.3983(15) . ?
C20 C21 1.5477(15) . ?
C20 C29 1.5306(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5214(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5186(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5120(17) . ?
C24 C25 1.3984(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3768(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3877(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.3944(15) . ?
C29 C34 1.4089(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3788(17) . ?
C31 C32 1.3731(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.3885(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.4010(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 118.18(10) . . ?
C27 O2 C28 113.79(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 116.77(10) . . ?
O1 C2 C7 122.93(10) . . ?
C7 C2 C3 120.29(11) . . ?
C2 C3 C4 118.61(10) . . ?
C2 C3 C34 122.74(10) . . ?
C4 C3 C34 118.64(9) . . ?
C3 C4 C11 117.62(9) . . ?
C5 C4 C3 120.92(10) . . ?
C5 C4 C11 121.46(10) . . ?
C4 C5 C8 122.68(10) . . ?
C6 C5 C4 118.34(11) . . ?
C6 C5 C8 118.95(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.87(11) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.75(11) . . ?
C6 C7 H7 120.1 . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
C5 C8 C9 112.73(9) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.30(10) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.18(9) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C4 C11 C10 111.01(9) . . ?
C4 C11 C12 111.21(9) . . ?
C4 C11 C20 108.45(8) . . ?
C10 C11 C20 112.13(9) . . ?
C12 C11 C10 107.90(9) . . ?
C12 C11 C20 106.05(8) . . ?
C13 C12 C11 118.30(10) . . ?
C17 C12 C11 121.78(10) . . ?
C17 C12 C13 119.92(10) . . ?
C12 C13 C18 118.98(10) . . ?
C14 C13 C12 118.68(10) . . ?
C14 C13 C18 122.30(10) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.27(11) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.29(11) . . ?
C16 C15 H15 120.9 . . ?
F2 C16 C15 119.07(11) . . ?
F2 C16 C17 118.36(11) . . ?
C15 C16 C17 122.58(11) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.26(11) . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C13 118.36(10) . . ?
C27 C18 C13 123.39(10) . . ?
C27 C18 C19 118.25(10) . . ?
C18 C19 C20 117.73(9) . . ?
C24 C19 C18 120.58(10) . . ?
C24 C19 C20 121.68(10) . . ?
C19 C20 C11 108.45(8) . . ?
C19 C20 C21 111.06(9) . . ?
C19 C20 C29 111.13(9) . . ?
C21 C20 C11 111.73(9) . . ?
C29 C20 C11 105.88(9) . . ?
C29 C20 C21 108.48(9) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.45(9) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.52(10) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.78(10) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C19 C24 C23 122.59(10) . . ?
C19 C24 C25 118.91(10) . . ?
C25 C24 C23 118.47(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.20(11) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.01(10) . . ?
C27 C26 H26 120.0 . . ?
O2 C27 C18 122.11(11) . . ?
O2 C27 C26 117.03(10) . . ?
C26 C27 C18 120.86(11) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C20 121.69(10) . . ?
C30 C29 C34 119.88(10) . . ?
C34 C29 C20 118.42(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.24(11) . . ?
C31 C30 H30 120.4 . . ?
F1 C31 C30 118.11(11) . . ?
F1 C31 C32 119.24(11) . . ?
C32 C31 C30 122.64(11) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.12(11) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.61(11) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C3 118.53(10) . . ?
C33 C34 C3 122.83(10) . . ?
C33 C34 C29 118.47(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx7348
_database_code_depnum_ccdc_archive 'CCDC 1893898'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Cl2 O2'
_chemical_formula_sum            'C34 H28 Cl2 O2'
_chemical_formula_weight         539.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.615(2)
_cell_length_b                   9.899(2)
_cell_length_c                   14.184(3)
_cell_angle_alpha                73.061(8)
_cell_angle_beta                 81.149(10)
_cell_angle_gamma                79.776(9)
_cell_volume                     1263.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4821
_cell_measurement_theta_min      1.5097
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16079
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5536
_reflns_number_total             5769
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+0.8741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19), C26(H26),
 C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.03687(6) 0.30410(6) 0.42020(4) 0.04029(16) Uani 1 1 d . . . . .
Cl2 Cl 0.28997(5) 0.50746(6) 0.23069(5) 0.04171(16) Uani 1 1 d . . . . .
O1 O 0.88632(15) 0.66849(17) -0.06111(10) 0.0339(3) Uani 1 1 d . . . . .
O2 O 0.48159(15) 0.72293(16) 0.57139(10) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0.84873(18) 0.73047(18) 0.09143(13) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.9394(2) 0.71733(19) 0.00526(13) 0.0253(4) Uani 1 1 d . . . . .
C3 C 1.0755(2) 0.7548(2) -0.01092(14) 0.0290(4) Uani 1 1 d . . . . .
H3 H 1.137243 0.742615 -0.067845 0.035 Uiso 1 1 calc R . . . .
C4 C 1.1202(2) 0.8098(2) 0.05648(14) 0.0287(4) Uani 1 1 d . . . . .
H4 H 1.214209 0.832610 0.045948 0.034 Uiso 1 1 calc R . . . .
C5 C 1.03169(18) 0.83279(19) 0.13929(13) 0.0237(4) Uani 1 1 d . . . . .
C6 C 1.08736(19) 0.9033(2) 0.20454(15) 0.0286(4) Uani 1 1 d . . . . .
H6A H 1.186037 0.858417 0.216034 0.034 Uiso 1 1 calc R . . . .
H6B H 1.089975 1.005257 0.169184 0.034 Uiso 1 1 calc R . . . .
C7 C 0.9989(2) 0.8928(2) 0.30373(15) 0.0288(4) Uani 1 1 d . . . . .
H7A H 1.024090 0.960596 0.335530 0.035 Uiso 1 1 calc R . . . .
H7B H 1.018556 0.795241 0.347890 0.035 Uiso 1 1 calc R . . . .
C8 C 0.84193(19) 0.92734(19) 0.28844(14) 0.0244(4) Uani 1 1 d . . . . .
H8A H 0.823950 1.023138 0.241635 0.029 Uiso 1 1 calc R . . . .
H8B H 0.784692 0.929411 0.352425 0.029 Uiso 1 1 calc R . . . .
C9 C 0.79478(17) 0.81604(18) 0.24716(13) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.79026(18) 0.67848(18) 0.33141(13) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.90085(18) 0.56558(19) 0.33675(13) 0.0233(3) Uani 1 1 d . . . . .
H11 H 0.978954 0.572057 0.286455 0.028 Uiso 1 1 calc R . . . .
C12 C 0.89692(19) 0.44404(19) 0.41528(14) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.7849(2) 0.4314(2) 0.48896(14) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.783167 0.347137 0.542360 0.033 Uiso 1 1 calc R . . . .
C14 C 0.67474(19) 0.5436(2) 0.48401(14) 0.0254(4) Uani 1 1 d . . . . .
H14 H 0.597411 0.535028 0.534893 0.030 Uiso 1 1 calc R . . . .
C15 C 0.67379(18) 0.66903(18) 0.40653(13) 0.0216(3) Uani 1 1 d . . . . .
C16 C 0.55627(18) 0.79124(19) 0.39844(13) 0.0226(3) Uani 1 1 d . . . . .
C17 C 0.46136(19) 0.8147(2) 0.48075(14) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.3516(2) 0.9285(2) 0.46796(15) 0.0317(4) Uani 1 1 d . . . . .
H18 H 0.287432 0.942928 0.523333 0.038 Uiso 1 1 calc R . . . .
C19 C 0.3357(2) 1.0202(2) 0.37543(16) 0.0334(4) Uani 1 1 d . . . . .
H19 H 0.259755 1.097022 0.367977 0.040 Uiso 1 1 calc R . . . .
C20 C 0.42755(19) 1.0038(2) 0.29227(14) 0.0264(4) Uani 1 1 d . . . . .
C21 C 0.4036(2) 1.1111(2) 0.19392(16) 0.0325(4) Uani 1 1 d . . . . .
H21A H 0.437461 1.200638 0.192291 0.039 Uiso 1 1 calc R . . . .
H21B H 0.300384 1.132814 0.187536 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4793(2) 1.0588(2) 0.10691(15) 0.0297(4) Uani 1 1 d . . . . .
H22A H 0.477651 1.138676 0.045656 0.036 Uiso 1 1 calc R . . . .
H22B H 0.430401 0.984259 0.097778 0.036 Uiso 1 1 calc R . . . .
C23 C 0.63261(19) 0.99784(19) 0.12608(14) 0.0255(4) Uani 1 1 d . . . . .
H23A H 0.679124 1.071222 0.139067 0.031 Uiso 1 1 calc R . . . .
H23B H 0.684897 0.972952 0.066253 0.031 Uiso 1 1 calc R . . . .
C24 C 0.64067(17) 0.86364(18) 0.21545(13) 0.0205(3) Uani 1 1 d . . . . .
C25 C 0.60561(18) 0.74061(18) 0.18246(13) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.47599(19) 0.68828(19) 0.21475(14) 0.0249(4) Uani 1 1 d . . . . .
H26 H 0.408095 0.727543 0.259296 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4466(2) 0.5790(2) 0.18168(15) 0.0284(4) Uani 1 1 d . . . . .
C28 C 0.5416(2) 0.5229(2) 0.11462(14) 0.0291(4) Uani 1 1 d . . . . .
H28 H 0.518503 0.450606 0.090474 0.035 Uiso 1 1 calc R . . . .
C29 C 0.6708(2) 0.5734(2) 0.08308(14) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.736598 0.534199 0.037473 0.032 Uiso 1 1 calc R . . . .
C30 C 0.70701(18) 0.68153(18) 0.11698(13) 0.0218(3) Uani 1 1 d . . . . .
C31 C 0.89597(18) 0.79285(18) 0.15708(12) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.53825(18) 0.88886(18) 0.30466(13) 0.0215(3) Uani 1 1 d . . . . .
C33 C 0.9733(2) 0.6617(2) -0.15125(15) 0.0344(4) Uani 1 1 d . . . . .
H33A H 0.920049 0.631703 -0.193495 0.052 Uiso 1 1 calc GR . . . .
H33B H 1.058967 0.592691 -0.136217 0.052 Uiso 1 1 calc GR . . . .
H33C H 1.000397 0.755953 -0.185912 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.3800(3) 0.7406(3) 0.65313(16) 0.0416(5) Uani 1 1 d . . . . .
H34A H 0.284555 0.739031 0.637651 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.383969 0.832059 0.665623 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.401899 0.662799 0.712227 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.7450(18) . ?
Cl2 C27 1.739(2) . ?
O1 C2 1.371(2) . ?
O1 C33 1.428(2) . ?
O2 C17 1.360(2) . ?
O2 C34 1.427(2) . ?
C1 C2 1.413(2) . ?
C1 C30 1.484(2) . ?
C1 C31 1.421(2) . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.514(3) . ?
C5 C31 1.395(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.548(2) . ?
C9 C10 1.530(2) . ?
C9 C24 1.566(2) . ?
C9 C31 1.530(2) . ?
C10 C11 1.392(2) . ?
C10 C15 1.418(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 C13 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(3) . ?
C15 C16 1.492(2) . ?
C16 C17 1.416(2) . ?
C16 C32 1.413(3) . ?
C17 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 C21 1.509(3) . ?
C20 C32 1.403(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.546(2) . ?
C24 C25 1.530(2) . ?
C24 C32 1.532(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.411(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C33 118.09(16) . . ?
C17 O2 C34 117.81(16) . . ?
C2 C1 C30 123.18(16) . . ?
C2 C1 C31 118.35(16) . . ?
C31 C1 C30 118.47(15) . . ?
O1 C2 C1 117.13(16) . . ?
O1 C2 C3 122.26(17) . . ?
C3 C2 C1 120.61(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.42(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.04(17) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.83(16) . . ?
C4 C5 C31 118.82(17) . . ?
C31 C5 C6 123.33(16) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.43(15) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.47(15) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.53(15) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 C24 111.70(14) . . ?
C10 C9 C8 107.38(14) . . ?
C10 C9 C24 106.66(13) . . ?
C31 C9 C8 110.74(14) . . ?
C31 C9 C10 111.96(14) . . ?
C31 C9 C24 108.36(13) . . ?
C11 C10 C9 120.88(15) . . ?
C11 C10 C15 120.06(16) . . ?
C15 C10 C9 119.02(15) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.97(16) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 Cl1 119.05(14) . . ?
C13 C12 Cl1 119.64(14) . . ?
C13 C12 C11 121.31(16) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.90(17) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.09(17) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C16 118.87(16) . . ?
C14 C15 C10 117.67(16) . . ?
C14 C15 C16 123.45(16) . . ?
C17 C16 C15 123.05(16) . . ?
C32 C16 C15 118.92(15) . . ?
C32 C16 C17 118.03(16) . . ?
O2 C17 C16 117.88(16) . . ?
O2 C17 C18 121.81(17) . . ?
C18 C17 C16 120.31(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.15(18) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.94(18) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 118.30(17) . . ?
C19 C20 C32 118.16(18) . . ?
C32 C20 C21 123.53(17) . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.65(16) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C21 C22 C23 109.35(16) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.59(15) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 C9 111.85(14) . . ?
C25 C24 C9 105.82(13) . . ?
C25 C24 C23 107.76(14) . . ?
C25 C24 C32 111.10(14) . . ?
C32 C24 C9 108.98(14) . . ?
C32 C24 C23 111.22(14) . . ?
C26 C25 C24 121.36(16) . . ?
C26 C25 C30 120.15(16) . . ?
C30 C25 C24 118.48(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.79(17) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 Cl2 118.44(15) . . ?
C28 C27 Cl2 120.22(15) . . ?
C28 C27 C26 121.27(17) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.19(17) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.51(17) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C1 118.70(15) . . ?
C29 C30 C1 123.20(16) . . ?
C29 C30 C25 118.02(16) . . ?
C1 C31 C9 118.68(15) . . ?
C5 C31 C1 120.56(16) . . ?
C5 C31 C9 120.76(15) . . ?
C16 C32 C24 118.14(15) . . ?
C20 C32 C16 121.38(16) . . ?
C20 C32 C24 120.46(16) . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C12 C13 C14 179.91(14) . . . . ?
Cl2 C27 C28 C29 -174.57(14) . . . . ?
O1 C2 C3 C4 176.87(18) . . . . ?
O2 C17 C18 C19 179.08(19) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C2 C1 C30 C25 -158.36(17) . . . . ?
C2 C1 C30 C29 25.0(3) . . . . ?
C2 C1 C31 C5 -3.4(2) . . . . ?
C2 C1 C31 C9 176.22(15) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 -175.69(18) . . . . ?
C3 C4 C5 C31 3.0(3) . . . . ?
C4 C5 C6 C7 -166.69(17) . . . . ?
C4 C5 C31 C1 -0.3(3) . . . . ?
C4 C5 C31 C9 -179.98(16) . . . . ?
C5 C6 C7 C8 -44.8(2) . . . . ?
C6 C5 C31 C1 178.29(16) . . . . ?
C6 C5 C31 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 64.3(2) . . . . ?
C7 C8 C9 C10 72.45(18) . . . . ?
C7 C8 C9 C24 -170.94(15) . . . . ?
C7 C8 C9 C31 -50.1(2) . . . . ?
C8 C9 C10 C11 -100.50(18) . . . . ?
C8 C9 C10 C15 77.25(18) . . . . ?
C8 C9 C24 C23 66.24(18) . . . . ?
C8 C9 C24 C25 -176.69(14) . . . . ?
C8 C9 C24 C32 -57.15(18) . . . . ?
C8 C9 C31 C1 -160.93(15) . . . . ?
C8 C9 C31 C5 18.7(2) . . . . ?
C9 C10 C11 C12 177.85(15) . . . . ?
C9 C10 C15 C14 -178.18(15) . . . . ?
C9 C10 C15 C16 2.7(2) . . . . ?
C9 C24 C25 C26 133.29(16) . . . . ?
C9 C24 C25 C30 -47.6(2) . . . . ?
C9 C24 C32 C16 -41.3(2) . . . . ?
C9 C24 C32 C20 140.49(16) . . . . ?
C10 C9 C24 C23 -176.72(14) . . . . ?
C10 C9 C24 C25 -59.65(17) . . . . ?
C10 C9 C24 C32 59.89(17) . . . . ?
C10 C9 C31 C1 79.26(18) . . . . ?
C10 C9 C31 C5 -101.09(18) . . . . ?
C10 C11 C12 Cl1 180.00(13) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C15 C16 C17 -158.86(17) . . . . ?
C10 C15 C16 C32 21.0(2) . . . . ?
C11 C10 C15 C14 -0.4(2) . . . . ?
C11 C10 C15 C16 -179.53(15) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C13 C14 C15 C16 179.40(17) . . . . ?
C14 C15 C16 C17 22.1(3) . . . . ?
C14 C15 C16 C32 -158.09(17) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C15 C16 C17 O2 1.7(3) . . . . ?
C15 C16 C17 C18 -178.31(17) . . . . ?
C15 C16 C32 C20 178.47(15) . . . . ?
C15 C16 C32 C24 0.2(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C16 C32 C20 -1.7(3) . . . . ?
C17 C16 C32 C24 -179.92(15) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 -178.9(2) . . . . ?
C18 C19 C20 C32 0.6(3) . . . . ?
C19 C20 C21 C22 -162.84(18) . . . . ?
C19 C20 C32 C16 0.5(3) . . . . ?
C19 C20 C32 C24 178.70(17) . . . . ?
C20 C21 C22 C23 -47.7(2) . . . . ?
C21 C20 C32 C16 179.92(17) . . . . ?
C21 C20 C32 C24 -1.9(3) . . . . ?
C21 C22 C23 C24 64.9(2) . . . . ?
C22 C23 C24 C9 -170.07(15) . . . . ?
C22 C23 C24 C25 74.04(18) . . . . ?
C22 C23 C24 C32 -47.96(19) . . . . ?
C23 C24 C25 C26 -106.92(18) . . . . ?
C23 C24 C25 C30 72.22(19) . . . . ?
C23 C24 C32 C16 -165.02(15) . . . . ?
C23 C24 C32 C20 16.7(2) . . . . ?
C24 C9 C10 C11 139.63(16) . . . . ?
C24 C9 C10 C15 -42.62(19) . . . . ?
C24 C9 C31 C1 -38.1(2) . . . . ?
C24 C9 C31 C5 141.55(16) . . . . ?
C24 C25 C26 C27 178.58(16) . . . . ?
C24 C25 C30 C1 6.4(2) . . . . ?
C24 C25 C30 C29 -176.79(15) . . . . ?
C25 C24 C32 C16 74.95(19) . . . . ?
C25 C24 C32 C20 -103.30(18) . . . . ?
C25 C26 C27 Cl2 175.21(14) . . . . ?
C25 C26 C27 C28 -2.0(3) . . . . ?
C26 C25 C30 C1 -174.45(15) . . . . ?
C26 C25 C30 C29 2.4(3) . . . . ?
C26 C27 C28 C29 2.6(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C1 174.88(17) . . . . ?
C28 C29 C30 C25 -1.8(3) . . . . ?
C30 C1 C2 O1 6.0(3) . . . . ?
C30 C1 C2 C3 -174.92(17) . . . . ?
C30 C1 C31 C5 176.22(15) . . . . ?
C30 C1 C31 C9 -4.1(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C1 C2 O1 -174.40(15) . . . . ?
C31 C1 C2 C3 4.7(3) . . . . ?
C31 C1 C30 C25 22.0(2) . . . . ?
C31 C1 C30 C29 -154.62(17) . . . . ?
C31 C5 C6 C7 14.7(3) . . . . ?
C31 C9 C10 C11 21.3(2) . . . . ?
C31 C9 C10 C15 -160.99(15) . . . . ?
C31 C9 C24 C23 -56.01(18) . . . . ?
C31 C9 C24 C25 61.06(17) . . . . ?
C31 C9 C24 C32 -179.40(13) . . . . ?
C32 C16 C17 O2 -178.09(16) . . . . ?
C32 C16 C17 C18 1.9(3) . . . . ?
C32 C20 C21 C22 17.7(3) . . . . ?
C32 C24 C25 C26 15.1(2) . . . . ?
C32 C24 C25 C30 -165.71(15) . . . . ?
C33 O1 C2 C1 176.67(17) . . . . ?
C33 O1 C2 C3 -2.4(3) . . . . ?
C34 O2 C17 C16 -175.68(18) . . . . ?
C34 O2 C17 C18 4.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1893902'
loop_
_audit_author_name
_audit_author_address
'Rigaku Saturn '
;Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O2 S2'
_chemical_formula_sum            'C33 H26 O2 S2'
_chemical_formula_weight         518.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.288(4)
_cell_length_b                   18.960(4)
_cell_length_c                   14.565(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5326.3(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      1.0557
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.411
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39721
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6022
_reflns_number_total             6078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+3.8679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C20(H20), C21(H21), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85364(3) 0.34413(3) 0.25159(3) 0.03551(13) Uani 1 1 d . . . . .
S2 S 0.56481(2) 0.28783(2) 0.34723(3) 0.02731(11) Uani 1 1 d . . . . .
O1 O 0.93257(7) 0.27207(8) 0.37812(10) 0.0414(3) Uani 1 1 d . . . . .
O2 O 0.48449(6) 0.41207(7) 0.36400(10) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.80040(11) 0.40391(11) 0.19944(13) 0.0408(5) Uani 1 1 d . . . . .
H1 H 0.801562 0.414057 0.135585 0.049 Uiso 1 1 calc R . . . .
C2 C 0.75614(10) 0.43539(10) 0.25950(12) 0.0311(4) Uani 1 1 d . . . . .
H2 H 0.723222 0.470318 0.242559 0.037 Uiso 1 1 calc R . . . .
C3 C 0.76487(9) 0.40993(9) 0.35060(11) 0.0237(3) Uani 1 1 d . . . . .
C4 C 0.81535(9) 0.35894(9) 0.35700(11) 0.0252(3) Uani 1 1 d . . . . .
C5 C 0.83195(9) 0.32268(9) 0.44275(12) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.89091(9) 0.28031(10) 0.45403(13) 0.0309(4) Uani 1 1 d . . . . .
C7 C 0.90416(10) 0.24748(11) 0.53713(14) 0.0380(4) Uani 1 1 d . . . . .
H7 H 0.943643 0.218008 0.544038 0.046 Uiso 1 1 calc R . . . .
C8 C 0.85950(11) 0.25800(11) 0.60972(14) 0.0389(5) Uani 1 1 d . . . . .
H8 H 0.869352 0.235984 0.666842 0.047 Uiso 1 1 calc R . . . .
C9 C 0.80032(10) 0.29988(10) 0.60211(13) 0.0309(4) Uani 1 1 d . . . . .
C10 C 0.75448(11) 0.30994(12) 0.68524(13) 0.0395(5) Uani 1 1 d . . . . .
H10A H 0.774214 0.347569 0.724450 0.047 Uiso 1 1 calc R . . . .
H10B H 0.753815 0.265773 0.721491 0.047 Uiso 1 1 calc R . . . .
C11 C 0.68068(10) 0.32954(11) 0.65916(13) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.654290 0.342849 0.714825 0.041 Uiso 1 1 calc R . . . .
H11B H 0.657387 0.288603 0.630367 0.041 Uiso 1 1 calc R . . . .
C12 C 0.68223(10) 0.39115(9) 0.59220(12) 0.0293(4) Uani 1 1 d . . . . .
H12A H 0.707613 0.431032 0.620390 0.035 Uiso 1 1 calc R . . . .
H12B H 0.634200 0.406899 0.579779 0.035 Uiso 1 1 calc R . . . .
C13 C 0.71752(8) 0.37083(9) 0.50078(11) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.78589(9) 0.33158(9) 0.51735(12) 0.0246(3) Uani 1 1 d . . . . .
C15 C 0.72960(8) 0.43688(8) 0.43758(11) 0.0230(3) Uani 1 1 d . . . . .
C16 C 0.77865(9) 0.49053(9) 0.48349(13) 0.0295(4) Uani 1 1 d . . . . .
H16A H 0.761734 0.500996 0.546198 0.035 Uiso 1 1 calc R . . . .
H16B H 0.825503 0.469610 0.488871 0.035 Uiso 1 1 calc R . . . .
C17 C 0.78316(10) 0.55881(9) 0.42893(14) 0.0325(4) Uani 1 1 d . . . . .
H17A H 0.797642 0.548473 0.365121 0.039 Uiso 1 1 calc R . . . .
H17B H 0.818229 0.590325 0.456867 0.039 Uiso 1 1 calc R . . . .
C18 C 0.71277(10) 0.59513(9) 0.42855(14) 0.0338(4) Uani 1 1 d . . . . .
H18A H 0.705100 0.617597 0.489062 0.041 Uiso 1 1 calc R . . . .
H18B H 0.713043 0.632871 0.381579 0.041 Uiso 1 1 calc R . . . .
C19 C 0.65330(9) 0.54517(9) 0.40881(12) 0.0278(4) Uani 1 1 d . . . . .
C20 C 0.58866(10) 0.57347(10) 0.38731(13) 0.0326(4) Uani 1 1 d . . . . .
H20 H 0.584144 0.623198 0.382087 0.039 Uiso 1 1 calc R . . . .
C21 C 0.53082(10) 0.53169(10) 0.37328(13) 0.0315(4) Uani 1 1 d . . . . .
H21 H 0.487093 0.552595 0.360613 0.038 Uiso 1 1 calc R . . . .
C22 C 0.53746(9) 0.45861(9) 0.37794(12) 0.0275(4) Uani 1 1 d . . . . .
C23 C 0.60237(9) 0.42822(9) 0.39661(11) 0.0235(3) Uani 1 1 d . . . . .
C24 C 0.66008(9) 0.47180(9) 0.41472(11) 0.0242(3) Uani 1 1 d . . . . .
C25 C 0.61327(8) 0.35190(9) 0.40178(11) 0.0229(3) Uani 1 1 d . . . . .
C26 C 0.61860(9) 0.22275(9) 0.38640(13) 0.0304(4) Uani 1 1 d . . . . .
H26 H 0.612645 0.174177 0.372445 0.036 Uiso 1 1 calc R . . . .
C27 C 0.67079(9) 0.24813(9) 0.43967(12) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.704888 0.219326 0.468122 0.031 Uiso 1 1 calc R . . . .
C28 C 0.66840(8) 0.32278(9) 0.44784(11) 0.0227(3) Uani 1 1 d . . . . .
C29 C 1.00348(10) 0.25422(13) 0.39277(18) 0.0473(5) Uani 1 1 d . . . . .
H29A H 1.028720 0.257196 0.334503 0.071 Uiso 1 1 calc GR . . . .
H29B H 1.006575 0.206060 0.416852 0.071 Uiso 1 1 calc GR . . . .
H29C H 1.023918 0.287130 0.437040 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.41591(9) 0.43966(11) 0.35539(14) 0.0349(4) Uani 1 1 d . . . . .
H30A H 0.413838 0.471642 0.302598 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.403672 0.465518 0.411355 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.383150 0.400775 0.346309 0.052 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.708(2) . ?
S1 C4 1.7266(18) . ?
S2 C25 1.7263(17) . ?
S2 C26 1.7101(19) . ?
O1 C6 1.376(2) . ?
O1 C29 1.425(2) . ?
O2 C22 1.365(2) . ?
O2 C30 1.428(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(2) . ?
C3 C4 1.375(2) . ?
C3 C15 1.526(2) . ?
C4 C5 1.461(2) . ?
C5 C6 1.402(2) . ?
C5 C14 1.414(2) . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C10 1.511(3) . ?
C9 C14 1.401(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.544(2) . ?
C13 C14 1.533(2) . ?
C13 C15 1.572(2) . ?
C13 C28 1.524(2) . ?
C15 C16 1.542(2) . ?
C15 C24 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.400(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(2) . ?
C22 C23 1.405(2) . ?
C23 C24 1.411(2) . ?
C23 C25 1.464(2) . ?
C25 C28 1.373(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.421(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 S1 C4 91.74(9) . . ?
C26 S2 C25 91.48(9) . . ?
C6 O1 C29 117.85(17) . . ?
C22 O2 C30 117.99(15) . . ?
S1 C1 H1 123.8 . . ?
C2 C1 S1 112.49(15) . . ?
C2 C1 H1 123.8 . . ?
C1 C2 H2 123.9 . . ?
C1 C2 C3 112.14(17) . . ?
C3 C2 H2 123.9 . . ?
C2 C3 C15 127.46(15) . . ?
C4 C3 C2 112.69(15) . . ?
C4 C3 C15 119.65(15) . . ?
C3 C4 S1 110.91(13) . . ?
C3 C4 C5 122.95(15) . . ?
C5 C4 S1 126.14(13) . . ?
C6 C5 C4 123.20(16) . . ?
C6 C5 C14 119.22(16) . . ?
C14 C5 C4 117.58(15) . . ?
O1 C6 C5 116.40(16) . . ?
O1 C6 C7 122.94(16) . . ?
C7 C6 C5 120.64(18) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.36(18) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.20(18) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 119.14(17) . . ?
C8 C9 C14 118.47(18) . . ?
C14 C9 C10 122.39(17) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.25(15) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.24(16) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.69(15) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 C15 111.81(13) . . ?
C14 C13 C12 111.38(14) . . ?
C14 C13 C15 110.58(13) . . ?
C28 C13 C12 108.14(14) . . ?
C28 C13 C14 108.92(13) . . ?
C28 C13 C15 105.79(13) . . ?
C5 C14 C13 118.52(14) . . ?
C9 C14 C5 120.08(16) . . ?
C9 C14 C13 121.18(16) . . ?
C3 C15 C13 106.59(13) . . ?
C3 C15 C16 107.91(14) . . ?
C3 C15 C24 110.75(13) . . ?
C16 C15 C13 111.27(13) . . ?
C24 C15 C13 110.00(13) . . ?
C24 C15 C16 110.26(14) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.72(15) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.62(15) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.15(15) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 118.65(16) . . ?
C20 C19 C24 118.70(17) . . ?
C24 C19 C18 122.61(16) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.31(17) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.22(17) . . ?
C22 C21 H21 120.4 . . ?
O2 C22 C21 124.54(16) . . ?
O2 C22 C23 115.50(15) . . ?
C21 C22 C23 119.95(17) . . ?
C22 C23 C24 119.93(15) . . ?
C22 C23 C25 122.91(16) . . ?
C24 C23 C25 117.12(14) . . ?
C19 C24 C15 121.64(15) . . ?
C19 C24 C23 119.78(16) . . ?
C23 C24 C15 118.55(14) . . ?
C23 C25 S2 126.44(13) . . ?
C28 C25 S2 111.18(12) . . ?
C28 C25 C23 122.25(15) . . ?
S2 C26 H26 123.7 . . ?
C27 C26 S2 112.60(13) . . ?
C27 C26 H26 123.7 . . ?
C26 C27 H27 123.9 . . ?
C26 C27 C28 112.12(15) . . ?
C28 C27 H27 123.9 . . ?
C25 C28 C13 119.24(14) . . ?
C25 C28 C27 112.61(15) . . ?
C27 C28 C13 128.14(15) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -0.7(2) . . . . ?
S1 C4 C5 C6 12.8(3) . . . . ?
S1 C4 C5 C14 -167.41(13) . . . . ?
S2 C25 C28 C13 -179.85(12) . . . . ?
S2 C25 C28 C27 -0.70(18) . . . . ?
S2 C26 C27 C28 -1.3(2) . . . . ?
O1 C6 C7 C8 -179.44(18) . . . . ?
O2 C22 C23 C24 -178.15(15) . . . . ?
O2 C22 C23 C25 -0.5(2) . . . . ?
C1 S1 C4 C3 -1.72(15) . . . . ?
C1 S1 C4 C5 177.39(17) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C1 C2 C3 C15 174.10(18) . . . . ?
C2 C3 C4 S1 1.66(19) . . . . ?
C2 C3 C4 C5 -177.48(16) . . . . ?
C2 C3 C15 C13 145.36(17) . . . . ?
C2 C3 C15 C16 -95.0(2) . . . . ?
C2 C3 C15 C24 25.7(2) . . . . ?
C3 C4 C5 C6 -168.15(17) . . . . ?
C3 C4 C5 C14 11.6(2) . . . . ?
C3 C15 C16 C17 70.99(18) . . . . ?
C3 C15 C24 C19 -99.95(18) . . . . ?
C3 C15 C24 C23 78.13(18) . . . . ?
C4 S1 C1 C2 1.36(18) . . . . ?
C4 C3 C15 C13 -40.2(2) . . . . ?
C4 C3 C15 C16 79.40(19) . . . . ?
C4 C3 C15 C24 -159.83(15) . . . . ?
C4 C5 C6 O1 -2.1(3) . . . . ?
C4 C5 C6 C7 179.68(17) . . . . ?
C4 C5 C14 C9 -177.99(16) . . . . ?
C4 C5 C14 C13 7.3(2) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C6 C5 C14 C9 1.8(2) . . . . ?
C6 C5 C14 C13 -172.96(15) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 C10 -178.96(19) . . . . ?
C7 C8 C9 C14 0.6(3) . . . . ?
C8 C9 C10 C11 -156.50(18) . . . . ?
C8 C9 C14 C5 -2.0(3) . . . . ?
C8 C9 C14 C13 172.57(16) . . . . ?
C9 C10 C11 C12 -50.8(2) . . . . ?
C10 C9 C14 C5 177.51(17) . . . . ?
C10 C9 C14 C13 -7.9(3) . . . . ?
C10 C11 C12 C13 64.3(2) . . . . ?
C11 C12 C13 C14 -46.9(2) . . . . ?
C11 C12 C13 C15 -171.18(14) . . . . ?
C11 C12 C13 C28 72.75(18) . . . . ?
C12 C13 C14 C5 -166.47(15) . . . . ?
C12 C13 C14 C9 18.9(2) . . . . ?
C12 C13 C15 C3 179.65(13) . . . . ?
C12 C13 C15 C16 62.25(18) . . . . ?
C12 C13 C15 C24 -60.23(17) . . . . ?
C12 C13 C28 C25 77.99(18) . . . . ?
C12 C13 C28 C27 -101.01(19) . . . . ?
C13 C15 C16 C17 -172.41(14) . . . . ?
C13 C15 C24 C19 142.49(16) . . . . ?
C13 C15 C24 C23 -39.43(19) . . . . ?
C14 C5 C6 O1 178.15(16) . . . . ?
C14 C5 C6 C7 -0.1(3) . . . . ?
C14 C9 C10 C11 24.0(3) . . . . ?
C14 C13 C15 C3 54.93(16) . . . . ?
C14 C13 C15 C16 -62.47(17) . . . . ?
C14 C13 C15 C24 175.05(13) . . . . ?
C14 C13 C28 C25 -160.82(15) . . . . ?
C14 C13 C28 C27 20.2(2) . . . . ?
C15 C3 C4 S1 -173.56(12) . . . . ?
C15 C3 C4 C5 7.3(2) . . . . ?
C15 C13 C14 C5 -41.5(2) . . . . ?
C15 C13 C14 C9 143.83(16) . . . . ?
C15 C13 C28 C25 -41.94(19) . . . . ?
C15 C13 C28 C27 139.06(17) . . . . ?
C15 C16 C17 C18 64.7(2) . . . . ?
C16 C15 C24 C19 19.4(2) . . . . ?
C16 C15 C24 C23 -162.51(15) . . . . ?
C16 C17 C18 C19 -45.4(2) . . . . ?
C17 C18 C19 C20 -166.55(17) . . . . ?
C17 C18 C19 C24 15.9(3) . . . . ?
C18 C19 C20 C21 -176.42(17) . . . . ?
C18 C19 C24 C15 -2.8(3) . . . . ?
C18 C19 C24 C23 179.16(16) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C20 C19 C24 C15 179.69(16) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
C20 C21 C22 O2 -178.96(17) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 2.9(3) . . . . ?
C21 C22 C23 C25 -179.48(16) . . . . ?
C22 C23 C24 C15 178.23(15) . . . . ?
C22 C23 C24 C19 -3.7(2) . . . . ?
C22 C23 C25 S2 26.3(2) . . . . ?
C22 C23 C25 C28 -158.30(16) . . . . ?
C23 C25 C28 C13 4.1(2) . . . . ?
C23 C25 C28 C27 -176.77(15) . . . . ?
C24 C15 C16 C17 -50.08(19) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
C24 C23 C25 S2 -156.03(13) . . . . ?
C24 C23 C25 C28 19.4(2) . . . . ?
C25 S2 C26 C27 0.74(15) . . . . ?
C25 C23 C24 C15 0.4(2) . . . . ?
C25 C23 C24 C19 178.56(15) . . . . ?
C26 S2 C25 C23 175.86(15) . . . . ?
C26 S2 C25 C28 -0.01(13) . . . . ?
C26 C27 C28 C13 -179.68(16) . . . . ?
C26 C27 C28 C25 1.3(2) . . . . ?
C28 C13 C14 C5 74.34(18) . . . . ?
C28 C13 C14 C9 -100.33(18) . . . . ?
C28 C13 C15 C3 -62.85(16) . . . . ?
C28 C13 C15 C16 179.75(13) . . . . ?
C28 C13 C15 C24 57.27(16) . . . . ?
C29 O1 C6 C5 156.16(18) . . . . ?
C29 O1 C6 C7 -25.7(3) . . . . ?
C30 O2 C22 C21 -8.2(3) . . . . ?
C30 O2 C22 C23 172.83(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
