# 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_raj25s
_database_code_depnum_ccdc_archive 'CCDC 1525473'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_raj25s              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.70 Report
RESPONSE: This is a result of some sample twinning
;
# Added during the CSD deposition process: Tuesday 03 January 2017 04:17 PM
# end Validation Reply Form

_audit_creation_date             2015-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cl6 Sb, C30 H22'
_chemical_formula_sum            'C30 H22 Cl6 Sb'
_chemical_formula_weight         716.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H22 Sb Cl6'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/4, y+1/4, z+1/4'
4 'x+1/4, -y+1/4, z+1/4'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/4, y+3/4, z+3/4'
8 'x+1/4, -y+3/4, z+3/4'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, z+1/2'
11 '-x+3/4, y+1/4, z+3/4'
12 'x+3/4, -y+1/4, z+3/4'
13 'x+1/2, y+1/2, z'
14 '-x+1/2, -y+1/2, z'
15 '-x+3/4, y+3/4, z+1/4'
16 'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   29.7613(10)
_cell_length_b                   18.2178(6)
_cell_length_c                   10.1451(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5500.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      73.4350
_cell_measurement_theta_min      5.1120
_exptl_absorpt_coefficient_mu    13.475
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.2931
_exptl_crystal_size_mid          0.0883
_exptl_crystal_size_min          0.0132
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12580
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         5.21
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737   37.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00   37.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega -124.00  -79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737  -99.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2737   37.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega -120.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega -115.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737  -57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega -120.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2737  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2737 -125.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  120.0000 131

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000  -90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0253019000
_diffrn_orient_matrix_UB_12      0.0644827000
_diffrn_orient_matrix_UB_13      -0.0647027000
_diffrn_orient_matrix_UB_21      0.0439745000
_diffrn_orient_matrix_UB_22      0.0445092000
_diffrn_orient_matrix_UB_23      -0.0051190000
_diffrn_orient_matrix_UB_31      0.0102967000
_diffrn_orient_matrix_UB_32      -0.0318163000
_diffrn_orient_matrix_UB_33      -0.1372652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                2368
_reflns_number_total             2540
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.169
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.299
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sb1 Sb 0.5000 0.5000 0.13639(6) 0.02177(13) Uani 1 d . . 2 S T P
Cl1 Cl 0.54747(4) 0.60452(6) 0.13245(17) 0.0295(3) Uani 1 d . . 1 . . .
Cl2 Cl 0.54349(4) 0.44397(7) 0.30399(12) 0.0264(3) Uani 1 d . . 1 . . .
Cl3 Cl 0.54573(5) 0.44599(8) -0.02777(13) 0.0306(3) Uani 1 d . . 1 . . .
C1 C 0.52015(16) 0.5710(2) 0.6251(6) 0.0204(9) Uani 1 d . . 1 . . .
C2 C 0.47241(15) 0.5659(3) 0.6440(7) 0.0226(10) Uani 1 d . . 1 . . .
C3 C 0.44306(18) 0.6273(3) 0.6611(5) 0.0257(12) Uani 1 d . . 1 . . .
C4 C 0.39703(19) 0.6152(3) 0.6710(6) 0.0308(12) Uani 1 d . . 1 . . .
H4 H 0.3776 0.6562 0.6798 0.037 Uiso 1 calc . . 1 R . .
C5 C 0.37864(18) 0.5454(3) 0.6684(6) 0.0325(13) Uani 1 d . . 1 . . .
H5 H 0.3471 0.5392 0.6761 0.039 Uiso 1 calc . . 1 R . .
C6 C 0.40586(17) 0.4857(3) 0.6547(6) 0.0277(12) Uani 1 d . . 1 . . .
H6 H 0.3929 0.4381 0.6540 0.033 Uiso 1 calc . . 1 R . .
C7 C 0.45287(15) 0.4932(2) 0.6415(9) 0.0213(9) Uani 1 d . . 1 . . .
C8 C 0.54342(17) 0.6386(3) 0.5834(6) 0.0223(10) Uani 1 d . . 1 . . .
C9 C 0.53937(17) 0.7058(3) 0.6481(7) 0.0284(11) Uani 1 d . . 1 . . .
C10 C 0.56583(19) 0.7643(3) 0.6093(6) 0.0311(13) Uani 1 d . . 1 . . .
H10 H 0.5638 0.8095 0.6555 0.037 Uiso 1 calc . . 1 R . .
C11 C 0.5955(2) 0.7579(3) 0.5032(7) 0.0336(13) Uani 1 d . . 1 . . .
H11 H 0.6138 0.7983 0.4780 0.040 Uiso 1 calc . . 1 R . .
C12 C 0.59808(18) 0.6919(3) 0.4350(6) 0.0298(12) Uani 1 d . . 1 . . .
H12 H 0.6175 0.6877 0.3610 0.036 Uiso 1 calc . . 1 R . .
C13 C 0.57268(17) 0.6327(3) 0.4739(6) 0.0274(11) Uani 1 d . . 1 . . .
H13 H 0.5748 0.5876 0.4271 0.033 Uiso 1 calc . . 1 R . .
C14 C 0.45825(18) 0.7061(3) 0.6774(7) 0.0316(13) Uani 1 d . . 1 . . .
H14A H 0.4348 0.7333 0.7264 0.038 Uiso 1 calc . . 1 R . .
H14B H 0.4608 0.7287 0.5889 0.038 Uiso 1 calc . . 1 R . .
C15 C 0.5032(2) 0.7156(3) 0.7496(7) 0.0305(13) Uani 1 d . . 1 . . .
H15A H 0.5051 0.7651 0.7896 0.037 Uiso 1 calc . . 1 R . .
H15B H 0.5063 0.6785 0.8203 0.037 Uiso 1 calc . . 1 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
Sb1 Cl1 2.3713(11) 2_665 ?
Sb1 Cl1 2.3713(11) . ?
Sb1 Cl2 2.3682(13) 2_665 ?
Sb1 Cl2 2.3682(13) . ?
Sb1 Cl3 2.3651(14) 2_665 ?
Sb1 Cl3 2.3651(14) . ?
C1 C2 1.437(6) . ?
C1 C7 1.428(6) 2_665 ?
C1 C8 1.476(7) . ?
C2 C3 1.430(7) . ?
C2 C7 1.446(6) . ?
C3 C4 1.391(8) . ?
C3 C14 1.514(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(7) . ?
C7 C1 1.428(6) 2_665 ?
C8 C9 1.393(8) . ?
C8 C13 1.416(8) . ?
C9 C10 1.382(8) . ?
C9 C15 1.500(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
Cl1 Sb1 Cl1 178.07(9) . 2_665 ?
Cl2 Sb1 Cl1 91.87(5) 2_665 2_665 ?
Cl2 Sb1 Cl1 89.52(5) . 2_665 ?
Cl2 Sb1 Cl1 89.52(5) 2_665 . ?
Cl2 Sb1 Cl1 91.87(5) . . ?
Cl2 Sb1 Cl2 88.23(7) 2_665 . ?
Cl3 Sb1 Cl1 89.82(5) . 2_665 ?
Cl3 Sb1 Cl1 89.82(5) 2_665 . ?
Cl3 Sb1 Cl1 88.82(5) 2_665 2_665 ?
Cl3 Sb1 Cl1 88.82(5) . . ?
Cl3 Sb1 Cl2 177.98(6) 2_665 . ?
Cl3 Sb1 Cl2 177.97(6) . 2_665 ?
Cl3 Sb1 Cl2 90.67(4) 2_665 2_665 ?
Cl3 Sb1 Cl2 90.67(4) . . ?
Cl3 Sb1 Cl3 90.48(7) . 2_665 ?
C2 C1 C8 123.8(4) . . ?
C7 C1 C2 119.2(4) 2_665 . ?
C7 C1 C8 117.0(4) 2_665 . ?
C1 C2 C7 117.0(4) . . ?
C3 C2 C1 124.7(4) . . ?
C3 C2 C7 118.2(4) . . ?
C2 C3 C14 124.9(5) . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 C14 115.9(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C1 C7 C2 121.7(4) 2_665 . ?
C6 C7 C1 119.3(4) . 2_665 ?
C6 C7 C2 119.0(4) . . ?
C9 C8 C1 123.9(5) . . ?
C9 C8 C13 119.3(5) . . ?
C13 C8 C1 116.7(5) . . ?
C8 C9 C15 119.4(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C15 120.8(5) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C3 C14 H14A 108.6 . . ?
C3 C14 H14B 108.6 . . ?
C3 C14 C15 114.8(5) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C9 C15 C14 106.5(5) . . ?
C9 C15 H15A 110.4 . . ?
C9 C15 H15B 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?

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
C1 C2 C3 C4 176.3(5) . . . . ?
C1 C2 C3 C14 -7.3(9) . . . . ?
C1 C2 C7 C1 1.9(11) . . . 2_665 ?
C1 C2 C7 C6 -177.7(6) . . . . ?
C1 C8 C9 C10 173.8(5) . . . . ?
C1 C8 C9 C15 -12.2(9) . . . . ?
C1 C8 C13 C12 -175.2(5) . . . . ?
C2 C1 C8 C9 54.3(8) . . . . ?
C2 C1 C8 C13 -128.1(6) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
C2 C3 C14 C15 -32.7(8) . . . . ?
C3 C2 C7 C1 -179.9(6) . . . 2_665 ?
C3 C2 C7 C6 0.6(11) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C3 C14 C15 C9 83.8(6) . . . . ?
C4 C3 C14 C15 143.8(5) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C5 C6 C7 C1 -178.9(6) . . . 2_665 ?
C5 C6 C7 C2 0.7(12) . . . . ?
C7 C1 C2 C3 164.7(7) 2_665 . . . ?
C7 C1 C2 C7 -17.2(7) 2_665 . . . ?
C7 C1 C8 C9 -128.4(7) 2_665 . . . ?
C7 C1 C8 C13 49.1(8) 2_665 . . . ?
C7 C2 C3 C4 -1.8(10) . . . . ?
C7 C2 C3 C14 174.6(6) . . . . ?
C8 C1 C2 C3 -18.1(9) . . . . ?
C8 C1 C2 C7 160.0(7) . . . . ?
C8 C9 C10 C11 2.2(9) . . . . ?
C8 C9 C15 C14 -62.4(7) . . . . ?
C9 C8 C13 C12 2.5(8) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C9 C15 C14 111.6(6) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C11 C12 C13 C8 0.5(9) . . . . ?
C13 C8 C9 C10 -3.8(8) . . . . ?
C13 C8 C9 C15 170.3(5) . . . . ?
C14 C3 C4 C5 -174.9(5) . . . . ?
C15 C9 C10 C11 -171.7(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
18 -4 1 0.0122 17.9995 -3.9956 1.0066 -0.7782 0.6085 0.1743
-18 4 -1 0.0010 -17.9995 3.9956 -1.0066 0.7782 -0.6085 -0.1743
7 -11 0 0.0417 6.9969 -10.9850 0.0046 -0.8857 -0.1813 0.4209
-7 11 0 0.0167 -6.9969 10.9850 -0.0046 0.8857 0.1813 -0.4209
1 0 -7 0.0911 1.0019 0.0007 -7.0105 0.4283 0.0800 0.9726
-1 0 7 0.1871 -1.0019 -0.0007 7.0105 -0.4283 -0.0800 -0.9726

_olex2_date_sample_submission    2015-09-08
_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_raj25q
_database_code_depnum_ccdc_archive 'CCDC 1525472'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H22'
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H22'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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'

_cell_length_a                   7.64722(7)
_cell_length_b                   10.95523(14)
_cell_length_c                   22.9991(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4658(10)
_cell_angle_gamma                90.00
_cell_volume                     1920.95(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10200
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      3.8330
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3865
_exptl_crystal_size_mid          0.1456
_exptl_crystal_size_min          0.1293
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18803
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.09
_diffrn_reflns_theta_min         3.86
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  125.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega -120.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5237 -125.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5237 -125.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 12 omega -124.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -99.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega -117.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -67.0000  -31.0000 107

#__ type_ start__ end____ width___ exp.time_
 14 omega -120.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 15 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  120.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0829593000
_diffrn_orient_matrix_UB_12      0.0881093000
_diffrn_orient_matrix_UB_13      0.0422376000
_diffrn_orient_matrix_UB_21      0.1830553000
_diffrn_orient_matrix_UB_22      0.0276618000
_diffrn_orient_matrix_UB_23      0.0298948000
_diffrn_orient_matrix_UB_31      0.0211219000
_diffrn_orient_matrix_UB_32      0.1060213000
_diffrn_orient_matrix_UB_33      -0.0428650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                3466
_reflns_number_total             3895
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.39749(13) 0.45591(10) 0.13544(5) 0.0168(2) Uani 1 d . . .
C2 C 0.53439(13) 0.45921(10) 0.09683(5) 0.0169(2) Uani 1 d . . .
C3 C 0.59010(14) 0.57521(10) 0.07651(5) 0.0183(2) Uani 1 d . . .
H3 H 0.5451 0.6478 0.0923 0.022 Uiso 1 calc . . R
C4 C 0.70640(14) 0.58314(11) 0.03491(5) 0.0195(2) Uani 1 d . . .
H4 H 0.7385 0.6606 0.0205 0.023 Uiso 1 calc . . R
C5 C 0.77890(14) 0.47568(11) 0.01342(5) 0.0196(2) Uani 1 d . . .
H5 H 0.8596 0.4827 -0.0158 0.023 Uiso 1 calc . . R
C6 C 0.73872(14) 0.36161(11) 0.03261(5) 0.0184(2) Uani 1 d . . .
C7 C 0.60850(13) 0.34877(10) 0.07490(5) 0.0171(2) Uani 1 d . . .
C8 C 0.54428(14) 0.23610(10) 0.09488(5) 0.0177(2) Uani 1 d . . .
C9 C 0.38132(14) 0.23560(10) 0.12097(5) 0.0179(2) Uani 1 d . . .
C10 C 0.29175(15) 0.12240(11) 0.12787(5) 0.0227(2) Uani 1 d . . .
H10 H 0.3441 0.0487 0.1161 0.027 Uiso 1 calc . . R
C11 C 0.13355(16) 0.11812(12) 0.15086(6) 0.0272(3) Uani 1 d . . .
H11 H 0.0768 0.0419 0.1552 0.033 Uiso 1 calc . . R
C12 C 0.05361(15) 0.22666(11) 0.16820(5) 0.0246(3) Uani 1 d . . .
H12 H -0.0584 0.2220 0.1833 0.030 Uiso 1 calc . . R
C13 C 0.13127(14) 0.33851(11) 0.16411(5) 0.0197(2) Uani 1 d . . .
C14 C 0.30153(14) 0.34676(10) 0.14027(5) 0.0172(2) Uani 1 d . . .
C15 C 0.37237(14) 0.56912(10) 0.17010(5) 0.0179(2) Uani 1 d . . .
C16 C 0.52094(15) 0.62036(10) 0.20042(5) 0.0200(2) Uani 1 d . . .
H16 H 0.6302 0.5790 0.2005 0.024 Uiso 1 calc . . R
C17 C 0.51197(16) 0.72992(11) 0.23024(5) 0.0241(3) Uani 1 d . . .
H17 H 0.6139 0.7626 0.2508 0.029 Uiso 1 calc . . R
C18 C 0.35369(18) 0.79141(12) 0.22986(6) 0.0288(3) Uani 1 d . . .
H18 H 0.3474 0.8682 0.2488 0.035 Uiso 1 calc . . R
C19 C 0.20439(17) 0.74017(11) 0.20169(5) 0.0264(3) Uani 1 d . . .
H19 H 0.0955 0.7818 0.2022 0.032 Uiso 1 calc . . R
C20 C 0.21078(15) 0.62859(11) 0.17252(5) 0.0201(2) Uani 1 d . . .
C21 C 0.04651(15) 0.56587(11) 0.14899(5) 0.0224(3) Uani 1 d . . .
H21A H 0.0529 0.5483 0.1070 0.027 Uiso 1 calc . . R
H21B H -0.0558 0.6196 0.1533 0.027 Uiso 1 calc . . R
C22 C 0.02435(14) 0.44663(11) 0.18229(5) 0.0222(2) Uani 1 d . . .
H22A H 0.0552 0.4623 0.2242 0.027 Uiso 1 calc . . R
H22B H -0.1012 0.4235 0.1780 0.027 Uiso 1 calc . . R
C23 C 0.63934(14) 0.11671(10) 0.09274(5) 0.0188(2) Uani 1 d . . .
C24 C 0.66476(14) 0.04864(10) 0.14453(5) 0.0208(2) Uani 1 d . . .
H24 H 0.6261 0.0810 0.1796 0.025 Uiso 1 calc . . R
C25 C 0.74534(15) -0.06497(11) 0.14528(5) 0.0230(2) Uani 1 d . . .
H25 H 0.7612 -0.1097 0.1807 0.028 Uiso 1 calc . . R
C26 C 0.80283(15) -0.11334(11) 0.09428(6) 0.0249(3) Uani 1 d . . .
H26 H 0.8559 -0.1918 0.0944 0.030 Uiso 1 calc . . R
C27 C 0.78195(15) -0.04603(11) 0.04323(5) 0.0242(3) Uani 1 d . . .
H27 H 0.8229 -0.0785 0.0085 0.029 Uiso 1 calc . . R
C28 C 0.70195(14) 0.06863(11) 0.04186(5) 0.0208(2) Uani 1 d . . .
C29 C 0.70231(16) 0.14679(11) -0.01151(5) 0.0246(3) Uani 1 d . . .
H29A H 0.5819 0.1754 -0.0233 0.030 Uiso 1 calc . . R
H29B H 0.7453 0.0994 -0.0442 0.030 Uiso 1 calc . . R
C30 C 0.82324(16) 0.25623(11) 0.00292(5) 0.0242(3) Uani 1 d . . .
H30A H 0.9255 0.2279 0.0284 0.029 Uiso 1 calc . . R
H30B H 0.8678 0.2863 -0.0337 0.029 Uiso 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
C1 C2 1.4250(14) . ?
C1 C14 1.4119(15) . ?
C1 C15 1.4949(15) . ?
C2 C3 1.4303(15) . ?
C2 C7 1.4436(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3588(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.4072(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3681(16) . ?
C6 C7 1.4521(14) . ?
C6 C30 1.5119(15) . ?
C7 C8 1.4181(15) . ?
C8 C9 1.4247(15) . ?
C8 C23 1.4990(15) . ?
C9 C10 1.4314(16) . ?
C9 C14 1.4472(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3583(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4087(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3680(16) . ?
C13 C14 1.4544(15) . ?
C13 C22 1.5164(16) . ?
C15 C16 1.4032(16) . ?
C15 C20 1.4019(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3866(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3847(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3867(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3971(17) . ?
C20 C21 1.4957(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5304(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.4058(16) . ?
C23 C28 1.4013(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3884(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3892(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3853(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3965(17) . ?
C28 C29 1.4968(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5346(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C15 116.26(9) . . ?
C14 C1 C2 118.82(10) . . ?
C14 C1 C15 124.86(9) . . ?
C1 C2 C3 118.57(10) . . ?
C1 C2 C7 121.59(10) . . ?
C3 C2 C7 119.70(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.99(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.41(10) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.12(10) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 119.18(10) . . ?
C5 C6 C30 115.92(10) . . ?
C7 C6 C30 124.62(10) . . ?
C2 C7 C6 117.46(10) . . ?
C8 C7 C2 117.46(9) . . ?
C8 C7 C6 125.05(10) . . ?
C7 C8 C9 118.44(10) . . ?
C7 C8 C23 124.59(9) . . ?
C9 C8 C23 116.92(10) . . ?
C8 C9 C10 119.46(10) . . ?
C8 C9 C14 121.97(10) . . ?
C10 C9 C14 118.57(10) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.42(11) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.02(11) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.43(10) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 119.19(10) . . ?
C12 C13 C22 115.74(10) . . ?
C14 C13 C22 124.97(10) . . ?
C1 C14 C9 117.03(9) . . ?
C1 C14 C13 124.63(10) . . ?
C9 C14 C13 118.33(10) . . ?
C16 C15 C1 117.66(10) . . ?
C20 C15 C1 123.85(10) . . ?
C20 C15 C16 118.46(10) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.51(11) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.66(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.58(11) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.34(11) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C21 119.36(10) . . ?
C19 C20 C15 119.31(11) . . ?
C19 C20 C21 121.05(10) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C20 C21 C22 109.49(10) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C13 C22 C21 116.46(9) . . ?
C13 C22 H22A 108.2 . . ?
C13 C22 H22B 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C8 118.07(10) . . ?
C28 C23 C8 123.60(10) . . ?
C28 C23 C24 118.32(10) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.21(11) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.05(11) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.30(11) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.29(11) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C29 119.50(10) . . ?
C27 C28 C23 119.79(11) . . ?
C27 C28 C29 120.28(10) . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
C28 C29 C30 108.01(10) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C6 C30 C29 115.00(9) . . ?
C6 C30 H30A 108.5 . . ?
C6 C30 H30B 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?

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
C1 C2 C3 C4 -172.86(10) . . . . ?
C1 C2 C7 C6 175.76(10) . . . . ?
C1 C2 C7 C8 -2.21(15) . . . . ?
C1 C15 C16 C17 175.34(10) . . . . ?
C1 C15 C20 C19 -173.93(10) . . . . ?
C1 C15 C20 C21 12.02(16) . . . . ?
C2 C1 C14 C9 19.31(15) . . . . ?
C2 C1 C14 C13 -161.91(10) . . . . ?
C2 C1 C15 C16 -49.90(14) . . . . ?
C2 C1 C15 C20 128.06(11) . . . . ?
C2 C3 C4 C5 -2.85(16) . . . . ?
C2 C7 C8 C9 17.65(15) . . . . ?
C2 C7 C8 C23 -159.80(10) . . . . ?
C3 C2 C7 C6 0.16(15) . . . . ?
C3 C2 C7 C8 -177.81(10) . . . . ?
C3 C4 C5 C6 -0.31(17) . . . . ?
C4 C5 C6 C7 3.34(16) . . . . ?
C4 C5 C6 C30 177.59(10) . . . . ?
C5 C6 C7 C2 -3.14(15) . . . . ?
C5 C6 C7 C8 174.66(10) . . . . ?
C5 C6 C30 C29 -138.00(11) . . . . ?
C6 C7 C8 C9 -160.15(10) . . . . ?
C6 C7 C8 C23 22.40(17) . . . . ?
C7 C2 C3 C4 2.87(16) . . . . ?
C7 C6 C30 C29 35.89(16) . . . . ?
C7 C8 C9 C10 164.15(10) . . . . ?
C7 C8 C9 C14 -15.08(16) . . . . ?
C7 C8 C23 C24 127.33(12) . . . . ?
C7 C8 C23 C28 -53.58(16) . . . . ?
C8 C9 C10 C11 -177.94(11) . . . . ?
C8 C9 C14 C1 -3.79(16) . . . . ?
C8 C9 C14 C13 177.35(10) . . . . ?
C8 C23 C24 C25 177.36(10) . . . . ?
C8 C23 C28 C27 -177.01(10) . . . . ?
C8 C23 C28 C29 10.43(16) . . . . ?
C9 C8 C23 C24 -50.15(14) . . . . ?
C9 C8 C23 C28 128.94(11) . . . . ?
C9 C10 C11 C12 0.38(19) . . . . ?
C10 C9 C14 C1 176.98(10) . . . . ?
C10 C9 C14 C13 -1.89(15) . . . . ?
C10 C11 C12 C13 -1.5(2) . . . . ?
C11 C12 C13 C14 0.89(18) . . . . ?
C11 C12 C13 C22 177.56(11) . . . . ?
C12 C13 C14 C1 -177.94(11) . . . . ?
C12 C13 C14 C9 0.83(16) . . . . ?
C12 C13 C22 C21 -146.32(11) . . . . ?
C14 C1 C2 C3 158.82(10) . . . . ?
C14 C1 C2 C7 -16.82(15) . . . . ?
C14 C1 C15 C16 127.26(12) . . . . ?
C14 C1 C15 C20 -54.78(16) . . . . ?
C14 C9 C10 C11 1.31(17) . . . . ?
C14 C13 C22 C21 30.14(16) . . . . ?
C15 C1 C2 C3 -23.84(14) . . . . ?
C15 C1 C2 C7 160.52(10) . . . . ?
C15 C1 C14 C9 -157.79(10) . . . . ?
C15 C1 C14 C13 21.00(17) . . . . ?
C15 C16 C17 C18 -0.64(17) . . . . ?
C15 C20 C21 C22 60.21(13) . . . . ?
C16 C15 C20 C19 4.01(16) . . . . ?
C16 C15 C20 C21 -170.04(10) . . . . ?
C16 C17 C18 C19 2.68(18) . . . . ?
C17 C18 C19 C20 -1.35(19) . . . . ?
C18 C19 C20 C15 -2.05(18) . . . . ?
C18 C19 C20 C21 171.90(11) . . . . ?
C19 C20 C21 C22 -113.73(12) . . . . ?
C20 C15 C16 C17 -2.73(16) . . . . ?
C20 C21 C22 C13 -80.05(12) . . . . ?
C22 C13 C14 C1 5.72(17) . . . . ?
C22 C13 C14 C9 -175.51(10) . . . . ?
C23 C8 C9 C10 -18.21(15) . . . . ?
C23 C8 C9 C14 162.56(10) . . . . ?
C23 C24 C25 C26 0.11(17) . . . . ?
C23 C28 C29 C30 62.11(13) . . . . ?
C24 C23 C28 C27 2.07(16) . . . . ?
C24 C23 C28 C29 -170.48(10) . . . . ?
C24 C25 C26 C27 1.27(17) . . . . ?
C25 C26 C27 C28 -0.96(18) . . . . ?
C26 C27 C28 C23 -0.74(17) . . . . ?
C26 C27 C28 C29 171.76(11) . . . . ?
C27 C28 C29 C30 -110.41(12) . . . . ?
C28 C23 C24 C25 -1.78(16) . . . . ?
C28 C29 C30 C6 -83.85(12) . . . . ?
C30 C6 C7 C2 -176.86(10) . . . . ?
C30 C6 C7 C8 0.94(17) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
0 5 -10 0.0772 0.0010 5.0042 -9.9907 0.0189 -0.1601 0.9588
0 -5 10 0.0522 -0.0010 -5.0042 9.9907 -0.0189 0.1601 -0.9588
5 0 -6 0.1497 4.9999 -0.0040 -6.0029 -0.6687 0.7357 0.3625
0 -5 -10 0.0728 -0.0030 -5.0021 -9.9950 -0.8626 -0.4377 -0.1020
0 5 10 0.0728 0.0030 5.0021 9.9950 0.8626 0.4377 0.1020
-4 -3 6 0.1696 -4.0010 -2.9988 6.0002 0.3211 -0.6360 -0.6596
-3 -3 -9 0.1273 -3.0024 -2.9982 -8.9905 -0.3948 -0.9013 0.0041
4 1 7 0.1588 4.0015 0.9962 6.9897 0.0510 0.9690 -0.1095
-4 2 7 0.1878 -3.9989 2.0042 7.0016 0.8041 -0.4673 -0.1721

_olex2_date_sample_submission    2015-08-31
_olex2_submission_special_instructions 'No special instructions were received'
