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

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

data_P196
_database_code_depnum_ccdc_archive 'CCDC 1570912'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C30 H24 O2'
_chemical_formula_sum            'C30 H24 O2'
_chemical_formula_weight         416.52
_chemical_oxdiff_formula         'C30 H20 O2'
_chemical_oxdiff_usercomment     Papire_Reiser_PC-96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.8157(1)
_cell_length_b                   9.5942(1)
_cell_length_c                   21.1289(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.349(1)
_cell_angle_gamma                90
_cell_volume                     2191.90(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27386
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4240
_cell_measurement_theta_min      4.0690
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2621
_exptl_crystal_description       prism
_exptl_crystal_F_000             882.6194
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 7 0.0575
-3 -5 -6 0.0364
-5 1 9 0.1456
6 0 -8 0.1181
1 6 -1 0.0596
-1 -6 1 0.0283
-5 3 7 0.1395
-2 -6 2 0.0254
-3 3 -11 0.0460
3 -3 11 0.0279
-7 2 1 0.1330
4 2 10 0.0411

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 5.0000 7.0000 0.1996 0.9748 0.0583
-3.0000 -5.0000 -6.0000 -0.2117 -0.9864 0.0994
-5.0000 1.0000 9.0000 0.0997 0.1866 0.9476
6.0000 -0.0000 -8.0000 -0.0411 0.0203 -1.0228
1.0000 6.0000 -1.0000 -0.3913 0.8858 -0.1239
-1.0000 -6.0000 1.0000 0.3913 -0.8858 0.1239
-5.0000 3.0000 7.0000 -0.1485 0.4284 0.8820
-2.0000 -6.0000 2.0000 0.3792 -0.8974 0.2815
-3.0000 3.0000 -11.0000 -1.0337 0.0552 -0.0475
3.0000 -3.0000 11.0000 1.0337 -0.0552 0.0475
-7.0000 2.0000 1.0000 -0.5601 0.0612 0.8847
4.0000 2.0000 10.0000 0.7096 0.6849 -0.0820

_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49002
_diffrn_reflns_theta_full        73.5881
_diffrn_reflns_theta_max         73.59
_diffrn_reflns_theta_min         4.09
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 117.00   1.00    1.50    --   40.71  37.00  30.00  103
  2  ω     14.00 117.00   1.00    1.50    --   40.71  37.00-120.00  103
  3  ω      2.00  98.00   1.00    1.50    --   40.71-125.00   0.00   96
  4  ω     11.00 115.00   1.00    1.50    --   40.71  57.00 120.00  104
  5  ω      2.00  98.00   1.00    1.50    --   40.71-125.00 150.00   96
  6  ω      8.00  46.00   1.00    1.50    --   42.00  80.00 -29.60   38
  7  ω      5.00  33.00   1.00    1.50    --   42.00  88.00-175.82   28
  8  ω      3.00  29.00   1.00    1.50    --   42.00  91.00 -83.17   26
  9  ω     10.00  36.00   1.00    1.50    --   46.00  85.00  77.68   26
 10  ω     19.00  45.00   1.00    1.50    --   54.00  82.00 -23.76   26
 11  ω     20.00  46.00   1.00    1.50    --   54.00  80.00-129.39   26
 12  ω     19.00  45.00   1.00    1.50    --   54.00  82.00 125.57   26
 13  ω     19.00  45.00   1.00    1.50    --   54.00  82.00 -78.55   26
 14  ω     25.00 136.00   1.00    1.50    --   58.00  76.00 -96.07  111
 15  ω     32.00 145.00   1.00    1.50    --   66.00  77.00 162.96  113
 16  ω     33.00 144.00   1.00    1.50    --   66.00  76.00 -88.29  111
 17  ω     32.00 145.00   1.00    1.50    --   66.00  77.00  13.79  113
 18  ω     33.00 144.00   1.00    1.50    --   66.00  75.00  82.23  111
 19  ω     37.00 148.00   1.00    1.50    --   70.00  76.00 -29.90  111
 20  ω     37.00 148.00   1.00    1.50    --   70.00  75.00-168.73  111
 21  ω     36.00 149.00   1.00    1.50    --   70.00  77.00  94.75  113
 22  ω     37.00 148.00   1.00    1.50    --   70.00  75.00 -67.03  111
 23  ω     38.00 146.00   1.00    1.50    --   70.00  71.00 122.41  108
 24  ω     40.00 153.00   1.00   12.00    --   74.00  77.00  22.23  113
 25  ω     32.00 121.00   1.00   12.00    --  106.98-125.00 -60.00   89
 26  ω     73.00 158.00   1.00   12.00    --  106.98  77.00-150.00   85
 27  ω     32.00  77.00   1.00   12.00    --  106.98 -45.00  60.00   45
 28  ω     77.00 158.00   1.00   12.00    --  106.98  61.00-150.00   81
 29  ω     23.00 109.00   1.00   12.00    --  106.98 -94.00  30.00   86
 30  ω     73.00 158.00   1.00   12.00    --  106.98  77.00   0.00   85
 31  ω     23.00 109.00   1.00   12.00    --  106.98 -94.00 -30.00   86
 32  ω     73.00 158.00   1.00   12.00    --  106.98  77.00-180.00   85
 33  ω     23.00 109.00   1.00   12.00    --  106.98 -94.00 -60.00   86
 34  ω     33.00 137.00   1.00   12.00    --  106.98 -61.00 120.00  104
 35  ω     73.00 158.00   1.00   12.00    --  106.98  77.00  60.00   85
 36  ω     23.00 109.00   1.00   12.00    --  106.98 -94.00  90.00   86
 37  ω     73.00 158.00   1.00   12.00    --  106.98  77.00 -30.00   85
 38  ω     73.00 158.00   1.00   12.00    --  106.98  77.00-120.00   85
 39  ω     73.00 158.00   1.00   12.00    --  106.98  77.00 120.00   85
 40  ω     32.00  77.00   1.00   12.00    --  106.98 -45.00   0.00   45
 41  ω     73.00 158.00   1.00   12.00    --  106.98  77.00  30.00   85
 42  ω     32.00  77.00   1.00   12.00    --  106.98 -45.00 -60.00   45
 43  ω     73.00 158.00   1.00   12.00    --  106.98  77.00 -60.00   85
 44  ω     73.00 154.00   1.00   12.00    --  106.98  77.00 150.00   81
 45  ω     76.00 121.00   1.00   12.00    --  106.98-125.00-180.00   45
 46  ω     73.00 149.00   1.00   12.00    --  106.98  77.00  90.00   76
 47  ω     73.00 154.00   1.00   12.00    --  106.98  77.00 -90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0689314000
_diffrn_orient_matrix_UB_12      -0.0672327000
_diffrn_orient_matrix_UB_13      0.0568380000
_diffrn_orient_matrix_UB_21      0.0364259000
_diffrn_orient_matrix_UB_22      0.1456901000
_diffrn_orient_matrix_UB_23      0.0247790000
_diffrn_orient_matrix_UB_31      -0.1192860000
_diffrn_orient_matrix_UB_32      0.0056340000
_diffrn_orient_matrix_UB_33      0.0383883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4034
_reflns_number_total             4378
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'Sheldrick, 2015)'
_refine_diff_density_max         0.2557
_refine_diff_density_min         -0.1984
_refine_diff_density_rms         0.0346
_refine_ls_d_res_high            0.8037
_refine_ls_d_res_low             10.8127
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.0479
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.7255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0873
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C20(H20), C24(H24), C23(H23), C13(H13), C9(H9), C17(H17),
 C7(H7), C26(H26), C15(H15), C8(H8), C30(H30), C16(H16), C22(H22), C14(H14),
 C21(H21), C29(H29), C28(H28), C27(H27)
;
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_refinement_flags_posn
O1 O 0.21244(7) 0.91125(8) 0.59455(4) 0.03051(19) Uani 1.000000 .
O2 O 0.32332(8) 0.52626(9) 0.50349(4) 0.0331(2) Uani 1.000000 .
C5 C 0.20240(9) 0.53634(11) 0.71588(5) 0.0211(2) Uani 1.000000 .
C3 C 0.24501(9) 0.61932(11) 0.59861(5) 0.0213(2) Uani 1.000000 .
H3 H 0.16564(9) 0.66720(11) 0.60304(5) 0.0256(3) Uiso 1.000000 R
C2 C 0.35425(9) 0.72222(11) 0.60086(5) 0.0215(2) Uani 1.000000 .
H2 H 0.41754(9) 0.69579(11) 0.57067(5) 0.0258(3) Uiso 1.000000 R
C4 C 0.29091(9) 0.55235(11) 0.66265(5) 0.0212(2) Uani 1.000000 .
H4 H 0.33189(9) 0.46325(11) 0.65451(5) 0.0255(3) Uiso 1.000000 R
C19 C 0.14408(10) 0.41232(11) 0.53774(5) 0.0231(2) Uani 1.000000 .
C12 C 0.51944(9) 0.62128(11) 0.68430(5) 0.0227(2) Uani 1.000000 .
C25 C 0.42141(10) 0.97941(11) 0.58802(5) 0.0249(2) Uani 1.000000 .
C11 C 0.39002(9) 0.67172(11) 0.66956(5) 0.0217(2) Uani 1.000000 .
H11 H 0.36454(9) 0.74050(11) 0.70097(5) 0.0260(3) Uiso 1.000000 R
C6 C 0.20208(10) 0.41490(11) 0.75167(5) 0.0266(2) Uani 1.000000 .
H6 H 0.25617(10) 0.34299(11) 0.74209(5) 0.0319(3) Uiso 1.000000 R
C1 C 0.32066(10) 0.87455(11) 0.59438(5) 0.0231(2) Uani 1.000000 .
C10 C 0.12135(10) 0.64308(12) 0.73163(5) 0.0252(2) Uani 1.000000 .
H10 H 0.12097(10) 0.72564(12) 0.70856(5) 0.0302(3) Uiso 1.000000 R
C18 C 0.24271(10) 0.52067(11) 0.54286(5) 0.0232(2) Uani 1.000000 .
C20 C 0.14788(11) 0.31713(12) 0.48750(5) 0.0291(2) Uani 1.000000 .
H20 H 0.21124(11) 0.32239(12) 0.45859(5) 0.0349(3) Uiso 1.000000 R
C24 C 0.04917(10) 0.40215(11) 0.58086(5) 0.0252(2) Uani 1.000000 .
H24 H 0.04526(10) 0.46487(11) 0.61431(5) 0.0303(3) Uiso 1.000000 R
C23 C -0.03990(10) 0.29819(12) 0.57396(5) 0.0288(2) Uani 1.000000 .
H23 H -0.10254(10) 0.29096(12) 0.60319(5) 0.0345(3) Uiso 1.000000 R
C13 C 0.59252(10) 0.56435(12) 0.63765(5) 0.0285(2) Uani 1.000000 .
H13 H 0.56306(10) 0.56194(12) 0.59596(5) 0.0342(3) Uiso 1.000000 R
C9 C 0.04114(10) 0.62721(13) 0.78151(5) 0.0292(2) Uani 1.000000 .
H9 H -0.01296(10) 0.69890(13) 0.79141(5) 0.0351(3) Uiso 1.000000 R
C17 C 0.56496(11) 0.62196(12) 0.74646(5) 0.0285(2) Uani 1.000000 .
H17 H 0.51737(11) 0.65929(12) 0.77840(5) 0.0343(3) Uiso 1.000000 R
C7 C 0.12171(11) 0.39959(13) 0.80171(5) 0.0310(3) Uani 1.000000 .
H7 H 0.12242(11) 0.31760(13) 0.82520(5) 0.0371(3) Uiso 1.000000 R
C26 C 0.54530(11) 0.94736(13) 0.60003(6) 0.0310(3) Uani 1.000000 .
H26 H 0.56785(11) 0.85742(13) 0.61199(6) 0.0371(3) Uiso 1.000000 R
C15 C 0.75343(11) 0.51164(12) 0.71424(6) 0.0327(3) Uani 1.000000 .
H15 H 0.83113(11) 0.47506(12) 0.72414(6) 0.0392(3) Uiso 1.000000 R
C8 C 0.04125(10) 0.50506(14) 0.81663(5) 0.0307(3) Uani 1.000000 .
H8 H -0.01258(10) 0.49455(14) 0.84998(5) 0.0368(3) Uiso 1.000000 R
C30 C 0.38933(11) 1.11469(12) 0.56981(6) 0.0307(2) Uani 1.000000 .
H30 H 0.30670(11) 1.13747(12) 0.56232(6) 0.0368(3) Uiso 1.000000 R
C16 C 0.68160(11) 0.56698(13) 0.76115(6) 0.0336(3) Uani 1.000000 .
H16 H 0.71112(11) 0.56764(13) 0.80285(6) 0.0403(3) Uiso 1.000000 R
C22 C -0.03578(11) 0.20576(12) 0.52398(6) 0.0320(3) Uani 1.000000 .
H22 H -0.09591(11) 0.13698(12) 0.51936(6) 0.0384(3) Uiso 1.000000 R
C14 C 0.70887(11) 0.51107(13) 0.65248(6) 0.0326(3) Uani 1.000000 .
H14 H 0.75717(11) 0.47472(13) 0.62059(6) 0.0392(3) Uiso 1.000000 R
C21 C 0.05816(12) 0.21567(13) 0.48070(6) 0.0340(3) Uani 1.000000 .
H21 H 0.06072(12) 0.15366(13) 0.44692(6) 0.0407(3) Uiso 1.000000 R
C29 C 0.47959(12) 1.21494(13) 0.56284(6) 0.0359(3) Uani 1.000000 .
H29 H 0.45777(12) 1.30440(13) 0.54983(6) 0.0431(3) Uiso 1.000000 R
C28 C 0.60254(12) 1.18245(13) 0.57520(6) 0.0364(3) Uani 1.000000 .
H28 H 0.66317(12) 1.25023(13) 0.57070(6) 0.0437(3) Uiso 1.000000 R
C27 C 0.63516(11) 1.04948(14) 0.59419(6) 0.0375(3) Uani 1.000000 .
H27 H 0.71765(11) 1.02828(14) 0.60309(6) 0.0450(3) Uiso 1.000000 R


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 1.2224(13) . ?
O2 C18 1.2204(13) . ?
C5 C4 1.5018(14) . ?
C5 C6 1.3890(15) . ?
C5 C10 1.3935(15) . ?
C3 H3 0.9800 . ?
C3 C2 1.5396(14) . ?
C3 C4 1.5681(14) . ?
C3 C18 1.5108(14) . ?
C2 H2 0.9800 . ?
C2 C11 1.5699(14) . ?
C2 C1 1.5114(14) . ?
C4 H4 0.9800 . ?
C4 C11 1.5732(14) . ?
C19 C18 1.4916(15) . ?
C19 C20 1.4016(15) . ?
C19 C24 1.3919(15) . ?
C12 C11 1.5066(14) . ?
C12 C13 1.3896(15) . ?
C12 C17 1.3919(15) . ?
C25 C1 1.4915(15) . ?
C25 C26 1.3923(16) . ?
C25 C30 1.3952(16) . ?
C11 H11 0.9800 . ?
C6 H6 0.9300 . ?
C6 C7 1.3923(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.3890(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.3796(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.3919(15) . ?
C23 H23 0.9300 . ?
C23 C22 1.3805(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3872(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.3871(17) . ?
C17 H17 0.9300 . ?
C17 C16 1.3955(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.3761(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.3876(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3799(19) . ?
C15 C14 1.3805(17) . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.3807(17) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.3862(18) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.3846(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.3807(18) . ?
C27 H27 0.9300 . ?

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 C5 C4 120.22(9) . . ?
C10 C5 C4 121.29(9) . . ?
C10 C5 C6 118.47(10) . . ?
C2 C3 H3 111.70(5) . . ?
C4 C3 H3 111.70(5) . . ?
C4 C3 C2 90.51(7) . . ?
C18 C3 H3 111.70(5) . . ?
C18 C3 C2 115.11(8) . . ?
C18 C3 C4 114.53(8) . . ?
H2 C2 C3 111.18(5) . . ?
C11 C2 C3 90.17(7) . . ?
C11 C2 H2 111.18(5) . . ?
C1 C2 C3 115.76(8) . . ?
C1 C2 H2 111.18(6) . . ?
C1 C2 C11 115.83(8) . . ?
C3 C4 C5 119.59(8) . . ?
H4 C4 C5 109.95(6) . . ?
H4 C4 C3 109.95(5) . . ?
C11 C4 C5 116.74(8) . . ?
C11 C4 C3 89.02(7) . . ?
C11 C4 H4 109.95(5) . . ?
C20 C19 C18 118.39(10) . . ?
C24 C19 C18 122.58(9) . . ?
C24 C19 C20 119.03(10) . . ?
C13 C12 C11 121.39(9) . . ?
C17 C12 C11 119.99(10) . . ?
C17 C12 C13 118.46(10) . . ?
C26 C25 C1 122.45(10) . . ?
C30 C25 C1 118.35(10) . . ?
C30 C25 C26 119.19(10) . . ?
C4 C11 C2 89.22(7) . . ?
C12 C11 C2 119.85(8) . . ?
C12 C11 C4 114.40(8) . . ?
H11 C11 C2 110.55(5) . . ?
H11 C11 C4 110.55(5) . . ?
H11 C11 C12 110.55(6) . . ?
H6 C6 C5 119.61(6) . . ?
C7 C6 C5 120.77(11) . . ?
C7 C6 H6 119.61(7) . . ?
C2 C1 O1 120.43(9) . . ?
C25 C1 O1 120.50(10) . . ?
C25 C1 C2 119.07(9) . . ?
H10 C10 C5 119.73(6) . . ?
C9 C10 C5 120.55(10) . . ?
C9 C10 H10 119.73(7) . . ?
C3 C18 O2 120.34(9) . . ?
C19 C18 O2 120.15(10) . . ?
C19 C18 C3 119.46(9) . . ?
H20 C20 C19 119.82(7) . . ?
C21 C20 C19 120.37(11) . . ?
C21 C20 H20 119.82(7) . . ?
H24 C24 C19 119.97(6) . . ?
C23 C24 C19 120.06(10) . . ?
C23 C24 H24 119.97(7) . . ?
H23 C23 C24 119.81(7) . . ?
C22 C23 C24 120.37(11) . . ?
C22 C23 H23 119.81(7) . . ?
H13 C13 C12 119.57(6) . . ?
C14 C13 C12 120.86(11) . . ?
C14 C13 H13 119.57(7) . . ?
H9 C9 C10 119.81(7) . . ?
C8 C9 C10 120.39(11) . . ?
C8 C9 H9 119.81(7) . . ?
H17 C17 C12 119.80(7) . . ?
C16 C17 C12 120.39(11) . . ?
C16 C17 H17 119.80(7) . . ?
H7 C7 C6 119.81(7) . . ?
C8 C7 C6 120.39(11) . . ?
C8 C7 H7 119.81(7) . . ?
H26 C26 C25 119.97(7) . . ?
C27 C26 C25 120.06(11) . . ?
C27 C26 H26 119.97(7) . . ?
C16 C15 H15 120.31(7) . . ?
C14 C15 H15 120.31(7) . . ?
C14 C15 C16 119.38(11) . . ?
C7 C8 C9 119.43(10) . . ?
H8 C8 C9 120.29(7) . . ?
H8 C8 C7 120.29(7) . . ?
H30 C30 C25 119.82(7) . . ?
C29 C30 C25 120.37(11) . . ?
C29 C30 H30 119.82(7) . . ?
C15 C16 C17 120.47(11) . . ?
H16 C16 C17 119.77(7) . . ?
H16 C16 C15 119.77(7) . . ?
H22 C22 C23 120.07(7) . . ?
C21 C22 C23 119.87(11) . . ?
C21 C22 H22 120.07(7) . . ?
C15 C14 C13 120.44(11) . . ?
H14 C14 C13 119.78(7) . . ?
H14 C14 C15 119.78(7) . . ?
C22 C21 C20 120.29(11) . . ?
H21 C21 C20 119.86(7) . . ?
H21 C21 C22 119.86(7) . . ?
H29 C29 C30 119.96(7) . . ?
C28 C29 C30 120.09(11) . . ?
C28 C29 H29 119.96(7) . . ?
H28 C28 C29 119.98(7) . . ?
C27 C28 C29 120.03(11) . . ?
C27 C28 H28 119.98(7) . . ?
C28 C27 C26 120.24(12) . . ?
H27 C27 C26 119.88(7) . . ?
H27 C27 C28 119.88(7) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id PC-96
_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 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.823
