# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20171128suxiang
_database_code_depnum_ccdc_archive 'CCDC 1813666'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28'
_chemical_formula_sum            'C29 H28'
_chemical_formula_weight         376.51
_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'

_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                   15.1865(15)
_cell_length_b                   11.8880(14)
_cell_length_c                   23.645(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.227(10)
_cell_angle_gamma                90
_cell_volume                     4251.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.0850
_cell_measurement_theta_min      3.9770
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12721
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   1.00   45.00    --    9.97  38.00 120.00   26
  2  ω     40.00  66.00   1.00   45.00    --    9.97-178.00 150.00   26
  3  ω      1.00  61.00   1.00   45.00    --    9.97-124.00  26.00   60
  4  ω     41.00  84.00   1.00   45.00    --    9.97  38.00-180.00   43
  5  ω    -20.00  29.00   1.00   45.00    --  -11.85 -99.00-120.00   49
  6  ω    -86.00 -19.00   1.00   45.00    --  -11.85 -38.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0066458000
_diffrn_orient_matrix_UB_12      -0.0235755000
_diffrn_orient_matrix_UB_13      0.0268688000
_diffrn_orient_matrix_UB_21      0.0069951000
_diffrn_orient_matrix_UB_22      -0.0546263000
_diffrn_orient_matrix_UB_23      -0.0107859000
_diffrn_orient_matrix_UB_31      0.0458643000
_diffrn_orient_matrix_UB_32      0.0050218000
_diffrn_orient_matrix_UB_33      0.0083007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2397
_reflns_number_total             3732
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.034
_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1383
_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:
 C17(H17a,H17b), C16(H16a,H16b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C29(H29), C23(H23), C7(H7), C25(H25), C8(H8), C28(H28), C26(H26),
 C27(H27), C9(H9), C22(H22), C19(H19), C2(H2), C20(H20), C21(H21)
2.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
C11 C 0.44601(14) 0.42649(19) 0.64777(10) 0.0252(6) Uani 1 1 d . . . . .
C24 C 0.60567(14) 0.49977(18) 0.64147(10) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.36003(14) 0.46480(19) 0.63294(10) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.50871(14) 0.51031(19) 0.62924(10) 0.0253(6) Uani 1 1 d . . . . .
C4 C 0.46333(14) 0.59540(19) 0.60264(10) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.36325(14) 0.58104(19) 0.60621(10) 0.0263(6) Uani 1 1 d . . . . .
C18 C 0.52002(13) 0.7958(2) 0.61275(11) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.46197(15) 0.3226(2) 0.67315(11) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.5194 0.2985 0.6835 0.037 Uiso 1 1 calc R . . . .
C29 C 0.64199(14) 0.48080(19) 0.69743(11) 0.0284(6) Uani 1 1 d . . . . .
H29 H 0.6046 0.4728 0.7262 0.034 Uiso 1 1 calc R . . . .
C17 C 0.33156(14) 0.67312(19) 0.64553(11) 0.0281(6) Uani 1 1 d . . . . .
H17A H 0.3582 0.6600 0.6838 0.034 Uiso 1 1 calc R . . . .
H17B H 0.3522 0.7456 0.6332 0.034 Uiso 1 1 calc R . . . .
C3 C 0.50237(14) 0.6956(2) 0.57611(11) 0.0293(6) Uani 1 1 d . . . . .
C23 C 0.55615(14) 0.7835(2) 0.66871(11) 0.0310(6) Uani 1 1 d . . . . .
H23 H 0.5690 0.7118 0.6829 0.037 Uiso 1 1 calc R . . . .
C7 C 0.28870(15) 0.3958(2) 0.64251(11) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.2310 0.4193 0.6323 0.037 Uiso 1 1 calc R . . . .
C25 C 0.66379(15) 0.5115(2) 0.60013(11) 0.0339(6) Uani 1 1 d . . . . .
H25 H 0.6415 0.5247 0.5628 0.041 Uiso 1 1 calc R . . . .
C8 C 0.30510(16) 0.2911(2) 0.66752(11) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.2580 0.2444 0.6741 0.041 Uiso 1 1 calc R . . . .
C28 C 0.73241(14) 0.47382(19) 0.71031(12) 0.0321(6) Uani 1 1 d . . . . .
H28 H 0.7554 0.4619 0.7476 0.039 Uiso 1 1 calc R . . . .
C26 C 0.75442(15) 0.5040(2) 0.61295(12) 0.0362(7) Uani 1 1 d . . . . .
H26 H 0.7921 0.5123 0.5843 0.043 Uiso 1 1 calc R . . . .
C27 C 0.78889(15) 0.48455(19) 0.66794(12) 0.0327(6) Uani 1 1 d . . . . .
H27 H 0.8497 0.4786 0.6765 0.039 Uiso 1 1 calc R . . . .
C16 C 0.23116(15) 0.6778(2) 0.64653(11) 0.0343(6) Uani 1 1 d . . . . .
H16A H 0.2103 0.6082 0.6620 0.041 Uiso 1 1 calc R . . . .
H16B H 0.2155 0.7391 0.6708 0.041 Uiso 1 1 calc R . . . .
C9 C 0.39047(15) 0.2556(2) 0.68272(11) 0.0352(7) Uani 1 1 d . . . . .
H9 H 0.4000 0.1856 0.6997 0.042 Uiso 1 1 calc R . . . .
C22 C 0.57337(14) 0.8755(2) 0.70367(12) 0.0357(7) Uani 1 1 d . . . . .
H22 H 0.5985 0.8652 0.7407 0.043 Uiso 1 1 calc R . . . .
C19 C 0.49987(15) 0.9047(2) 0.59370(12) 0.0373(7) Uani 1 1 d . . . . .
H19 H 0.4750 0.9155 0.5567 0.045 Uiso 1 1 calc R . . . .
C13 C 0.31200(15) 0.5908(2) 0.54699(11) 0.0351(6) Uani 1 1 d . . . . .
H13A H 0.3338 0.6558 0.5278 0.042 Uiso 1 1 calc R . . . .
H13B H 0.3245 0.5248 0.5250 0.042 Uiso 1 1 calc R . . . .
C14 C 0.21175(15) 0.6018(2) 0.54759(11) 0.0393(7) Uani 1 1 d . . . . .
H14A H 0.1856 0.6173 0.5094 0.047 Uiso 1 1 calc R . . . .
H14B H 0.1877 0.5312 0.5598 0.047 Uiso 1 1 calc R . . . .
C15 C 0.18724(16) 0.6951(2) 0.58693(12) 0.0409(7) Uani 1 1 d . . . . .
H15A H 0.1236 0.6967 0.5880 0.049 Uiso 1 1 calc R . . . .
H15B H 0.2055 0.7669 0.5724 0.049 Uiso 1 1 calc R . . . .
C2 C 0.52309(16) 0.6893(2) 0.52228(12) 0.0397(7) Uani 1 1 d . . . . .
H2 H 0.5046 0.6246 0.5026 0.048 Uiso 1 1 calc R . . . .
C20 C 0.51629(16) 0.9969(2) 0.62893(14) 0.0433(8) Uani 1 1 d . . . . .
H20 H 0.5023 1.0688 0.6155 0.052 Uiso 1 1 calc R . . . .
C21 C 0.55344(16) 0.9821(2) 0.68399(14) 0.0435(7) Uani 1 1 d . . . . .
H21 H 0.5649 1.0439 0.7076 0.052 Uiso 1 1 calc R . . . .
C1 C 0.57211(19) 0.7730(3) 0.48985(13) 0.0585(9) Uani 1 1 d . . . . .
H1A H 0.5309 0.8143 0.4646 0.088 Uiso 1 1 calc GR . . . .
H1B H 0.6134 0.7344 0.4683 0.088 Uiso 1 1 calc GR . . . .
H1C H 0.6035 0.8241 0.5159 0.088 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
C11 C6 1.397(3) . ?
C11 C12 1.472(3) . ?
C11 C10 1.385(3) . ?
C24 C12 1.480(3) . ?
C24 C29 1.405(3) . ?
C24 C25 1.383(3) . ?
C6 C5 1.522(3) . ?
C6 C7 1.394(3) . ?
C12 C4 1.347(3) . ?
C4 C5 1.539(3) . ?
C4 C3 1.494(3) . ?
C5 C17 1.541(3) . ?
C5 C13 1.543(3) . ?
C18 C3 1.483(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.395(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.528(3) . ?
C3 C2 1.341(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.517(4) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.529(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C1 1.495(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C6 C11 C12 108.65(19) . . ?
C10 C11 C6 121.5(2) . . ?
C10 C11 C12 129.8(2) . . ?
C29 C24 C12 119.7(2) . . ?
C25 C24 C12 122.8(2) . . ?
C25 C24 C29 117.5(2) . . ?
C11 C6 C5 109.60(18) . . ?
C7 C6 C11 119.3(2) . . ?
C7 C6 C5 131.1(2) . . ?
C11 C12 C24 122.9(2) . . ?
C4 C12 C11 109.3(2) . . ?
C4 C12 C24 127.8(2) . . ?
C12 C4 C5 110.9(2) . . ?
C12 C4 C3 126.1(2) . . ?
C3 C4 C5 122.90(19) . . ?
C6 C5 C4 101.11(17) . . ?
C6 C5 C17 111.76(19) . . ?
C6 C5 C13 114.36(19) . . ?
C4 C5 C17 108.56(17) . . ?
C4 C5 C13 111.1(2) . . ?
C17 C5 C13 109.55(19) . . ?
C23 C18 C3 120.4(2) . . ?
C23 C18 C19 117.3(2) . . ?
C19 C18 C3 122.3(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 H10 120.8 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C5 C17 H17A 108.8 . . ?
C5 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 C5 113.69(18) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C3 C4 116.9(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C18 123.6(2) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.5(2) . . ?
C22 C23 H23 119.2 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 H27 120.3 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 C17 110.2(2) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C5 C13 H13A 108.6 . . ?
C5 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C5 114.7(2) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(2) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 C16 111.0(2) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C3 C2 H2 115.8 . . ?
C3 C2 C1 128.4(3) . . ?
C1 C2 H2 115.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.419
####################################################################### 
# 
# 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_20170606suxiang
_database_code_depnum_ccdc_archive 'CCDC 1813668'
_audit_update_record             
;
2017-12-25 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24'
_chemical_formula_sum            'C27 H24'
_chemical_formula_weight         348.46
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7501(8)
_cell_length_b                   10.4858(8)
_cell_length_c                   11.3735(9)
_cell_angle_alpha                109.080(7)
_cell_angle_beta                 103.390(7)
_cell_angle_gamma                105.568(7)
_cell_volume                     991.35(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.5270
_cell_measurement_theta_min      4.3810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6066
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        65.647
_diffrn_reflns_theta_max         65.647
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  29.00   1.00    1.00    --  -40.81  57.00  60.00   92
  2  ω   -110.00 -15.00   1.00    1.00    --  -40.81 -57.00 -90.00   95
  3  ω     29.00  70.00   1.00    1.00    --   40.81-125.00-180.00   41
  4  ω      2.00  29.00   1.00    1.00    --   40.81 -99.00 150.00   27
  5  ω    114.00 141.00   1.00    1.00    --   89.35 125.00   0.00   27
  6  ω     18.00  60.00   1.00    1.00    --   89.35 -77.00   0.00   42
  7  ω     65.00 104.00   1.00    1.00    --   89.35  30.00 120.00   39
  8  ω     24.00 120.00   1.00    1.00    --   89.35-125.00   0.00   96
  9  ω     95.00 160.00   1.00    1.00    --   89.35 125.00  30.00   65
 10  ω     65.00 160.00   1.00    1.00    --   89.35  45.00 150.00   95
 11  ω     80.00 120.00   1.00    1.00    --   89.35 -77.00   0.00   40
 12  ω      7.00  70.00   1.00    1.00    --   89.35 -95.00  60.00   63
 13  ω     84.00 109.00   1.00    1.00    --   89.35 -95.00  60.00   25
 14  ω    108.00 139.00   1.00    1.00    --   89.35  82.00  84.00   31
 15  ω     68.00 149.00   1.00    1.00    --   89.35  45.00-150.00   81
 16  ω     31.00 102.00   1.00    1.00    --   89.35 -77.00 150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1103352000
_diffrn_orient_matrix_UB_12      -0.1410612000
_diffrn_orient_matrix_UB_13      -0.1213313000
_diffrn_orient_matrix_UB_21      0.1308207000
_diffrn_orient_matrix_UB_22      -0.0093044000
_diffrn_orient_matrix_UB_23      -0.0524417000
_diffrn_orient_matrix_UB_31      0.0372655000
_diffrn_orient_matrix_UB_32      -0.0901075000
_diffrn_orient_matrix_UB_33      0.0771505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             3316
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.035
_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)+(0.0750P)²+0.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1400
_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:
 C00P(H00P,H00Q), C00Q(H00R,H00S), C00R(H00T,H00U)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C009(H009), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N)
2.c Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00O)
;
_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
C001 C 0.77559(16) 0.47607(17) 0.20057(15) 0.0420(4) Uani 1 1 d . . . . .
C002 C 0.79439(17) 0.33511(16) 0.15066(16) 0.0432(4) Uani 1 1 d . . . . .
C003 C 0.87640(18) 0.60960(17) 0.20220(15) 0.0441(4) Uani 1 1 d . . . . .
C004 C 0.67075(18) 0.50598(19) 0.25309(16) 0.0488(4) Uani 1 1 d . . . . .
C005 C 0.99712(19) 0.63395(19) 0.15732(17) 0.0514(4) Uani 1 1 d . . . . .
H005 H 1.0266 0.5581 0.1180 0.062 Uiso 1 1 calc R . . . .
C006 C 0.67365(19) 0.20928(18) 0.05895(17) 0.0529(4) Uani 1 1 d . . . . .
H006 H 0.5790 0.2133 0.0259 0.063 Uiso 1 1 calc R . . . .
C007 C 0.8322(2) 0.72357(19) 0.26104(18) 0.0534(4) Uani 1 1 d . . . . .
C008 C 0.60651(19) 0.31889(19) 0.34968(16) 0.0507(4) Uani 1 1 d . . . . .
C009 C 0.93470(19) 0.32494(19) 0.19675(19) 0.0550(4) Uani 1 1 d . . . . .
H009 H 1.0180 0.4083 0.2575 0.066 Uiso 1 1 calc R . . . .
C00A C 0.55605(19) 0.4058(2) 0.28049(18) 0.0560(5) Uani 1 1 d . . . . .
C00B C 0.6952(2) 0.6670(2) 0.29653(19) 0.0586(5) Uani 1 1 d . . . . .
C00C C 0.7548(2) 0.3679(2) 0.43532(18) 0.0597(5) Uani 1 1 d . . . . .
H00C H 0.8238 0.4579 0.4516 0.072 Uiso 1 1 calc R . . . .
C00D C 1.0731(2) 0.7730(2) 0.1719(2) 0.0644(5) Uani 1 1 d . . . . .
H00D H 1.1538 0.7906 0.1414 0.077 Uiso 1 1 calc R . . . .
C00E C 0.6922(2) 0.0774(2) 0.0158(2) 0.0653(5) Uani 1 1 d . . . . .
H00E H 0.6101 -0.0063 -0.0462 0.078 Uiso 1 1 calc R . . . .
C00F C 0.5079(2) 0.1838(2) 0.3290(2) 0.0653(5) Uani 1 1 d . . . . .
H00F H 0.4078 0.1477 0.2721 0.078 Uiso 1 1 calc R . . . .
C00G C 0.9518(2) 0.1932(2) 0.1537(2) 0.0679(5) Uani 1 1 d . . . . .
H00G H 1.0462 0.1884 0.1857 0.081 Uiso 1 1 calc R . . . .
C00H C 0.9101(3) 0.8623(2) 0.2758(2) 0.0723(6) Uani 1 1 d . . . . .
H00H H 0.8817 0.9389 0.3153 0.087 Uiso 1 1 calc R . . . .
C00I C 0.8308(3) 0.0693(2) 0.0640(2) 0.0699(6) Uani 1 1 d . . . . .
H00I H 0.8424 -0.0197 0.0359 0.084 Uiso 1 1 calc R . . . .
C00J C 1.0309(3) 0.8855(2) 0.2309(2) 0.0748(6) Uani 1 1 d . . . . .
H00J H 1.0842 0.9786 0.2408 0.090 Uiso 1 1 calc R . . . .
C00K C 0.8018(3) 0.2854(3) 0.4969(2) 0.0749(6) Uani 1 1 d . . . . .
H00K H 0.9017 0.3202 0.5539 0.090 Uiso 1 1 calc R . . . .
C00L C 0.5554(3) 0.1024(2) 0.3910(2) 0.0804(7) Uani 1 1 d . . . . .
H00L H 0.4872 0.0125 0.3759 0.096 Uiso 1 1 calc R . . . .
C00M C 0.4113(2) 0.3960(3) 0.2472(3) 0.0846(7) Uani 1 1 d . . . . .
H00M H 0.3481 0.3399 0.2764 0.102 Uiso 1 1 calc R . . . .
C00N C 0.7021(3) 0.1528(3) 0.4744(2) 0.0843(7) Uani 1 1 d . . . . .
H00N H 0.7340 0.0973 0.5157 0.101 Uiso 1 1 calc R . . . .
C00O C 0.7300(3) 0.7402(3) 0.4466(2) 0.0871(7) Uani 1 1 d . . . . .
H00A H 0.6453 0.6949 0.4678 0.131 Uiso 1 1 calc GR . . . .
H00B H 0.7476 0.8417 0.4728 0.131 Uiso 1 1 calc GR . . . .
H00O H 0.8190 0.7298 0.4933 0.131 Uiso 1 1 calc GR . . . .
C00P C 0.5609(3) 0.6922(3) 0.2151(3) 0.0847(7) Uani 1 1 d . . . . .
H00P H 0.5871 0.7963 0.2445 0.102 Uiso 1 1 calc R . . . .
H00Q H 0.5524 0.6532 0.1226 0.102 Uiso 1 1 calc R . . . .
C00Q C 0.3406(3) 0.4658(4) 0.1677(3) 0.1101(11) Uani 1 1 d . . . . .
H00R H 0.3463 0.4269 0.0797 0.132 Uiso 1 1 calc R . . . .
H00S H 0.2338 0.4367 0.1573 0.132 Uiso 1 1 calc R . . . .
C00R C 0.4077(3) 0.6281(4) 0.2223(4) 0.1212(12) Uani 1 1 d . . . . .
H00T H 0.4155 0.6672 0.3146 0.145 Uiso 1 1 calc R . . . .
H00U H 0.3379 0.6602 0.1747 0.145 Uiso 1 1 calc R . . . .


_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
C001 C002 1.478(2) . ?
C001 C003 1.471(2) . ?
C001 C004 1.354(2) . ?
C002 C006 1.383(2) . ?
C002 C009 1.393(2) . ?
C003 C005 1.383(2) . ?
C003 C007 1.396(2) . ?
C004 C00A 1.482(2) . ?
C004 C00B 1.529(2) . ?
C005 H005 0.9300 . ?
C005 C00D 1.381(2) . ?
C006 H006 0.9300 . ?
C006 C00E 1.384(3) . ?
C007 C00B 1.510(3) . ?
C007 C00H 1.382(3) . ?
C008 C00A 1.491(2) . ?
C008 C00C 1.388(2) . ?
C008 C00F 1.390(3) . ?
C009 H009 0.9300 . ?
C009 C00G 1.376(2) . ?
C00A C00M 1.339(3) . ?
C00B C00O 1.534(3) . ?
C00B C00P 1.558(3) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.382(3) . ?
C00D H00D 0.9300 . ?
C00D C00J 1.372(3) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.372(3) . ?
C00F H00F 0.9300 . ?
C00F C00L 1.376(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.369(3) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.383(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.368(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.365(4) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.498(3) . ?
C00N H00N 0.9300 . ?
C00O H00A 0.9600 . ?
C00O H00B 0.9600 . ?
C00O H00O 0.9600 . ?
C00P H00P 0.9700 . ?
C00P H00Q 0.9700 . ?
C00P C00R 1.497(4) . ?
C00Q H00R 0.9700 . ?
C00Q H00S 0.9700 . ?
C00Q C00R 1.494(4) . ?
C00R H00T 0.9700 . ?
C00R H00U 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 C001 C002 122.92(13) . . ?
C004 C001 C002 127.70(14) . . ?
C004 C001 C003 109.36(14) . . ?
C006 C002 C001 121.40(14) . . ?
C006 C002 C009 117.94(15) . . ?
C009 C002 C001 120.65(14) . . ?
C005 C003 C001 131.15(14) . . ?
C005 C003 C007 120.54(15) . . ?
C007 C003 C001 108.31(14) . . ?
C001 C004 C00A 127.01(15) . . ?
C001 C004 C00B 110.61(14) . . ?
C00A C004 C00B 122.09(14) . . ?
C003 C005 H005 120.6 . . ?
C00D C005 C003 118.77(16) . . ?
C00D C005 H005 120.6 . . ?
C002 C006 H006 119.7 . . ?
C002 C006 C00E 120.69(16) . . ?
C00E C006 H006 119.7 . . ?
C003 C007 C00B 109.87(15) . . ?
C00H C007 C003 119.99(17) . . ?
C00H C007 C00B 130.12(16) . . ?
C00C C008 C00A 121.43(16) . . ?
C00C C008 C00F 117.11(17) . . ?
C00F C008 C00A 121.45(17) . . ?
C002 C009 H009 119.5 . . ?
C00G C009 C002 120.92(17) . . ?
C00G C009 H009 119.5 . . ?
C004 C00A C008 118.34(14) . . ?
C00M C00A C004 121.05(17) . . ?
C00M C00A C008 120.58(17) . . ?
C004 C00B C00O 110.40(15) . . ?
C004 C00B C00P 112.80(17) . . ?
C007 C00B C004 101.82(12) . . ?
C007 C00B C00O 111.14(18) . . ?
C007 C00B C00P 108.00(15) . . ?
C00O C00B C00P 112.20(16) . . ?
C008 C00C H00C 119.4 . . ?
C00K C00C C008 121.16(19) . . ?
C00K C00C H00C 119.4 . . ?
C005 C00D H00D 119.6 . . ?
C00J C00D C005 120.83(18) . . ?
C00J C00D H00D 119.6 . . ?
C006 C00E H00E 119.8 . . ?
C00I C00E C006 120.47(17) . . ?
C00I C00E H00E 119.8 . . ?
C008 C00F H00F 119.3 . . ?
C00L C00F C008 121.4(2) . . ?
C00L C00F H00F 119.3 . . ?
C009 C00G H00G 119.8 . . ?
C00I C00G C009 120.46(18) . . ?
C00I C00G H00G 119.8 . . ?
C007 C00H H00H 120.5 . . ?
C007 C00H C00J 118.97(18) . . ?
C00J C00H H00H 120.5 . . ?
C00E C00I H00I 120.2 . . ?
C00G C00I C00E 119.51(17) . . ?
C00G C00I H00I 120.2 . . ?
C00D C00J C00H 120.89(19) . . ?
C00D C00J H00J 119.6 . . ?
C00H C00J H00J 119.6 . . ?
C00C C00K H00K 119.8 . . ?
C00N C00K C00C 120.4(2) . . ?
C00N C00K H00K 119.8 . . ?
C00F C00L H00L 119.8 . . ?
C00N C00L C00F 120.4(2) . . ?
C00N C00L H00L 119.8 . . ?
C00A C00M H00M 116.6 . . ?
C00A C00M C00Q 126.83(19) . . ?
C00Q C00M H00M 116.6 . . ?
C00K C00N H00N 120.2 . . ?
C00L C00N C00K 119.6(2) . . ?
C00L C00N H00N 120.2 . . ?
C00B C00O H00A 109.5 . . ?
C00B C00O H00B 109.5 . . ?
C00B C00O H00O 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00O 109.5 . . ?
H00B C00O H00O 109.5 . . ?
C00B C00P H00P 108.0 . . ?
C00B C00P H00Q 108.0 . . ?
H00P C00P H00Q 107.2 . . ?
C00R C00P C00B 117.2(2) . . ?
C00R C00P H00P 108.0 . . ?
C00R C00P H00Q 108.0 . . ?
C00M C00Q H00R 108.1 . . ?
C00M C00Q H00S 108.1 . . ?
H00R C00Q H00S 107.3 . . ?
C00R C00Q C00M 116.8(3) . . ?
C00R C00Q H00R 108.1 . . ?
C00R C00Q H00S 108.1 . . ?
C00P C00R H00T 108.3 . . ?
C00P C00R H00U 108.3 . . ?
C00Q C00R C00P 115.9(2) . . ?
C00Q C00R H00T 108.3 . . ?
C00Q C00R H00U 108.3 . . ?
H00T C00R H00U 107.4 . . ?


_olex2_date_sample_data_collection 2017-06-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.761
