# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_150409_lyx_lf2_7
_database_code_depnum_ccdc_archive 'CCDC 1430562'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_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         'C H'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   22.1305(4)
_cell_length_b                   5.90728(9)
_cell_length_c                   33.8663(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7088(18)
_cell_angle_gamma                90.00
_cell_volume                     4240.44(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.4220
_cell_measurement_theta_min      4.1840
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71188
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23097
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.17
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927    0.0000   30.0000 139

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -99.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927 -125.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00  146.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  150.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega    9.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 15 omega   -4.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -99.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega  -34.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927  -37.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega    9.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4927   77.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0065190000
_diffrn_orient_matrix_UB_12      0.2561421000
_diffrn_orient_matrix_UB_13      0.0062535000
_diffrn_orient_matrix_UB_21      -0.0723917000
_diffrn_orient_matrix_UB_22      -0.0224009000
_diffrn_orient_matrix_UB_23      -0.0148354000
_diffrn_orient_matrix_UB_31      -0.0008750000
_diffrn_orient_matrix_UB_32      -0.0433574000
_diffrn_orient_matrix_UB_33      0.0446911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5264
_reflns_number_total             7454
_reflns_odcompleteness_completeness 99.71
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.023
_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)+(0.0547P)²+0.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1220
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.04929(8) 0.8456(3) 0.44453(5) 0.0574(4) Uani 1 d . . .
C2 C 1.05172(9) 0.6595(4) 0.47160(6) 0.0743(5) Uani 1 d . . .
H2 H 1.0174 0.5618 0.4668 0.089 Uiso 1 calc . . R
C3 C 1.10304(11) 0.6214(4) 0.50434(7) 0.0868(6) Uani 1 d . . .
H3 H 1.1035 0.4982 0.5215 0.104 Uiso 1 calc . . R
C4 C 1.15531(10) 0.7667(4) 0.51241(7) 0.0862(7) Uani 1 d . . .
H4 H 1.1902 0.7387 0.5349 0.103 Uiso 1 calc . . R
C5 C 1.15546(9) 0.9455(4) 0.48813(6) 0.0780(6) Uani 1 d . . .
H5 H 1.1904 1.0406 0.4941 0.094 Uiso 1 calc . . R
C6 C 1.10268(8) 0.9926(3) 0.45313(6) 0.0616(5) Uani 1 d . . .
C7 C 1.10255(9) 1.1740(3) 0.42744(6) 0.0687(5) Uani 1 d . . .
H7 H 1.1368 1.2724 0.4337 0.082 Uiso 1 calc . . R
C8 C 1.05239(9) 1.2134(3) 0.39234(6) 0.0627(5) Uani 1 d . . .
C9 C 1.05352(11) 1.3925(4) 0.36456(8) 0.0836(6) Uani 1 d . . .
H9 H 1.0872 1.4932 0.3710 0.100 Uiso 1 calc . . R
C10 C 1.00700(12) 1.4201(4) 0.32924(8) 0.0918(7) Uani 1 d . . .
H10 H 1.0092 1.5373 0.3114 0.110 Uiso 1 calc . . R
C11 C 0.95488(11) 1.2719(4) 0.31920(7) 0.0831(6) Uani 1 d . . .
H11 H 0.9233 1.2902 0.2945 0.100 Uiso 1 calc . . R
C12 C 0.95046(9) 1.1028(3) 0.34533(6) 0.0674(5) Uani 1 d . . .
H12 H 0.9152 1.0093 0.3386 0.081 Uiso 1 calc . . R
C13 C 0.99886(8) 1.0655(3) 0.38300(6) 0.0559(4) Uani 1 d . . .
C14 C 0.99719(8) 0.8851(3) 0.40999(5) 0.0553(4) Uani 1 d . . .
C15 C 0.94133(8) 0.7336(3) 0.40160(6) 0.0613(5) Uani 1 d . . .
H15 H 0.9465 0.5843 0.3944 0.074 Uiso 1 calc . . R
C16 C 0.88615(8) 0.7942(3) 0.40351(6) 0.0606(5) Uani 1 d . . .
H16 H 0.8823 0.9438 0.4110 0.073 Uiso 1 calc . . R
C17 C 0.82847(7) 0.6549(3) 0.39524(5) 0.0523(4) Uani 1 d . . .
C18 C 0.82247(8) 0.4454(3) 0.37529(6) 0.0595(4) Uani 1 d . . .
H18 H 0.8559 0.3880 0.3669 0.071 Uiso 1 calc . . R
C19 C 0.76731(8) 0.3239(3) 0.36806(5) 0.0600(4) Uani 1 d . . .
H19 H 0.7636 0.1850 0.3546 0.072 Uiso 1 calc . . R
C20 C 0.71732(8) 0.4063(3) 0.38057(5) 0.0553(4) Uani 1 d . . .
H20 H 0.6806 0.3212 0.3759 0.066 Uiso 1 calc . . R
C21 C 0.72136(7) 0.6152(3) 0.40012(5) 0.0493(4) Uani 1 d . . .
C22 C 0.77766(7) 0.7351(3) 0.40705(5) 0.0528(4) Uani 1 d . . .
H22 H 0.7812 0.8748 0.4202 0.063 Uiso 1 calc . . R
C23 C 0.66625(8) 0.7028(3) 0.41119(5) 0.0560(4) Uani 1 d . . .
H23 H 0.6306 0.6110 0.4051 0.067 Uiso 1 calc . . R
C24 C 0.66233(8) 0.8979(3) 0.42888(5) 0.0591(4) Uani 1 d . . .
H24 H 0.6986 0.9863 0.4356 0.071 Uiso 1 calc . . R
C25 C 0.60758(8) 0.9933(3) 0.43931(5) 0.0575(4) Uani 1 d . . .
C26 C 0.54804(9) 0.8949(4) 0.42816(6) 0.0690(5) Uani 1 d . . .
H26 H 0.5413 0.7615 0.4129 0.083 Uiso 1 calc . . R
C27 C 0.49902(10) 0.9921(4) 0.43934(7) 0.0847(7) Uani 1 d . . .
H27 H 0.4595 0.9237 0.4316 0.102 Uiso 1 calc . . R
C28 C 0.50773(11) 1.1886(4) 0.46175(7) 0.0877(7) Uani 1 d . . .
H28 H 0.4744 1.2534 0.4693 0.105 Uiso 1 calc . . R
C29 C 0.56579(12) 1.2884(4) 0.47291(7) 0.0902(7) Uani 1 d . . .
H29 H 0.5720 1.4218 0.4882 0.108 Uiso 1 calc . . R
C30 C 0.61520(10) 1.1930(4) 0.46175(7) 0.0767(6) Uani 1 d . . .
H30 H 0.6544 1.2637 0.4694 0.092 Uiso 1 calc . . R
C31 C 0.19014(8) 0.5789(3) 0.31498(6) 0.0589(4) Uani 1 d . . .
C32 C 0.15919(9) 0.6081(4) 0.27205(6) 0.0721(5) Uani 1 d . . .
H32 H 0.1687 0.5101 0.2532 0.087 Uiso 1 calc . . R
C33 C 0.11647(11) 0.7744(4) 0.25810(8) 0.0881(7) Uani 1 d . . .
H33 H 0.0963 0.7863 0.2300 0.106 Uiso 1 calc . . R
C34 C 0.10207(12) 0.9302(4) 0.28563(10) 0.0985(8) Uani 1 d . . .
H34 H 0.0731 1.0454 0.2757 0.118 Uiso 1 calc . . R
C35 C 0.13040(11) 0.9118(4) 0.32642(9) 0.0865(7) Uani 1 d . . .
H35 H 0.1210 1.0163 0.3443 0.104 Uiso 1 calc . . R
C36 C 0.17444(9) 0.7360(3) 0.34270(6) 0.0655(5) Uani 1 d . . .
C37 C 0.20104(10) 0.7082(4) 0.38485(7) 0.0732(6) Uani 1 d . . .
H37 H 0.1921 0.8136 0.4028 0.088 Uiso 1 calc . . R
C38 C 0.24040(9) 0.5285(4) 0.40090(6) 0.0659(5) Uani 1 d . . .
C39 C 0.26517(11) 0.4926(5) 0.44436(7) 0.0878(7) Uani 1 d . . .
H39 H 0.2553 0.5951 0.4624 0.105 Uiso 1 calc . . R
C40 C 0.30211(12) 0.3161(5) 0.45968(7) 0.0949(8) Uani 1 d . . .
H40 H 0.3172 0.2966 0.4881 0.114 Uiso 1 calc . . R
C41 C 0.31827(10) 0.1596(5) 0.43319(7) 0.0880(7) Uani 1 d . . .
H41 H 0.3438 0.0366 0.4442 0.106 Uiso 1 calc . . R
C42 C 0.29684(9) 0.1863(4) 0.39154(7) 0.0748(6) Uani 1 d . . .
H42 H 0.3088 0.0827 0.3745 0.090 Uiso 1 calc . . R
C43 C 0.25649(8) 0.3699(3) 0.37354(6) 0.0596(5) Uani 1 d . . .
C44 C 0.23270(8) 0.4010(3) 0.33059(5) 0.0569(4) Uani 1 d . . .
C45 C 0.25246(9) 0.2456(3) 0.30240(5) 0.0635(5) Uani 1 d . . .
H45 H 0.2404 0.0946 0.3019 0.076 Uiso 1 calc . . R
C46 C 0.28591(8) 0.3087(3) 0.27815(5) 0.0582(4) Uani 1 d . . .
H46 H 0.2976 0.4603 0.2796 0.070 Uiso 1 calc . . R
C47 C 0.30728(8) 0.1684(3) 0.24873(5) 0.0520(4) Uani 1 d . . .
C48 C 0.28016(9) -0.0403(3) 0.23440(5) 0.0593(4) Uani 1 d . . .
H48 H 0.2469 -0.0954 0.2432 0.071 Uiso 1 calc . . R
C49 C 0.30262(9) -0.1649(3) 0.20723(5) 0.0619(5) Uani 1 d . . .
H49 H 0.2844 -0.3040 0.1978 0.074 Uiso 1 calc . . R
C50 C 0.35179(9) -0.0850(3) 0.19388(5) 0.0575(4) Uani 1 d . . .
H50 H 0.3668 -0.1722 0.1758 0.069 Uiso 1 calc . . R
C51 C 0.37948(8) 0.1236(3) 0.20688(5) 0.0504(4) Uani 1 d . . .
C52 C 0.35634(8) 0.2469(3) 0.23468(5) 0.0520(4) Uani 1 d . . .
H52 H 0.3745 0.3861 0.2440 0.062 Uiso 1 calc . . R
C53 C 0.42929(8) 0.2088(3) 0.19007(5) 0.0554(4) Uani 1 d . . .
H53 H 0.4428 0.1115 0.1727 0.066 Uiso 1 calc . . R
C54 C 0.45695(8) 0.4085(3) 0.19690(5) 0.0564(4) Uani 1 d . . .
H54 H 0.4439 0.5038 0.2147 0.068 Uiso 1 calc . . R
C55 C 0.50591(8) 0.4984(3) 0.17970(5) 0.0548(4) Uani 1 d . . .
C56 C 0.52638(9) 0.3857(3) 0.14983(6) 0.0665(5) Uani 1 d . . .
H56 H 0.5078 0.2489 0.1393 0.080 Uiso 1 calc . . R
C57 C 0.57372(10) 0.4737(4) 0.13562(7) 0.0801(6) Uani 1 d . . .
H57 H 0.5871 0.3947 0.1159 0.096 Uiso 1 calc . . R
C58 C 0.60146(10) 0.6761(4) 0.15009(8) 0.0823(6) Uani 1 d . . .
H58 H 0.6336 0.7341 0.1404 0.099 Uiso 1 calc . . R
C59 C 0.58133(10) 0.7925(4) 0.17905(7) 0.0790(6) Uani 1 d . . .
H59 H 0.5996 0.9309 0.1889 0.095 Uiso 1 calc . . R
C60 C 0.53400(9) 0.7047(3) 0.19367(6) 0.0670(5) Uani 1 d . . .
H60 H 0.5207 0.7854 0.2132 0.080 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 1.422(3) . ?
C1 C6 1.427(2) . ?
C1 C14 1.406(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.339(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.432(3) . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(3) . ?
C8 C9 1.421(3) . ?
C8 C13 1.432(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.427(3) . ?
C13 C14 1.411(2) . ?
C14 C15 1.486(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.292(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.476(2) . ?
C17 C18 1.398(2) . ?
C17 C22 1.381(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(2) . ?
C21 C22 1.393(2) . ?
C21 C23 1.469(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.313(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.469(2) . ?
C25 C26 1.389(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.428(3) . ?
C31 C36 1.432(2) . ?
C31 C44 1.409(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.351(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.410(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.347(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.422(3) . ?
C36 C37 1.389(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(3) . ?
C38 C39 1.431(3) . ?
C38 C43 1.433(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.335(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.404(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.425(3) . ?
C43 C44 1.409(2) . ?
C44 C45 1.478(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.308(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.475(2) . ?
C47 C48 1.396(2) . ?
C47 C52 1.385(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.376(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(2) . ?
C51 C52 1.399(2) . ?
C51 C53 1.467(2) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.319(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.469(2) . ?
C55 C56 1.391(2) . ?
C55 C60 1.388(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.369(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(3) . ?
C60 H60 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
C2 C1 C6 117.58(17) . . ?
C14 C1 C2 122.33(17) . . ?
C14 C1 C6 120.08(17) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.75(19) . . ?
C7 C6 C1 119.49(18) . . ?
C7 C6 C5 121.75(18) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.64(17) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 121.88(19) . . ?
C7 C8 C13 119.48(18) . . ?
C9 C8 C13 118.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 117.63(17) . . ?
C14 C13 C8 119.43(17) . . ?
C14 C13 C12 122.87(17) . . ?
C1 C14 C13 119.77(16) . . ?
C1 C14 C15 119.81(16) . . ?
C13 C14 C15 120.40(16) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 C14 124.74(17) . . ?
C16 C15 H15 117.6 . . ?
C15 C16 H16 116.1 . . ?
C15 C16 C17 127.89(17) . . ?
C17 C16 H16 116.1 . . ?
C18 C17 C16 122.81(15) . . ?
C22 C17 C16 119.05(15) . . ?
C22 C17 C18 118.13(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.26(16) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.60(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.72(15) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 117.59(15) . . ?
C20 C21 C23 119.31(15) . . ?
C22 C21 C23 123.06(15) . . ?
C17 C22 C21 122.69(16) . . ?
C17 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C21 C23 H23 116.8 . . ?
C24 C23 C21 126.46(16) . . ?
C24 C23 H23 116.8 . . ?
C23 C24 H24 116.1 . . ?
C23 C24 C25 127.87(17) . . ?
C25 C24 H24 116.1 . . ?
C26 C25 C24 123.89(17) . . ?
C30 C25 C24 118.65(17) . . ?
C30 C25 C26 117.46(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 116.96(19) . . ?
C44 C31 C32 123.05(17) . . ?
C44 C31 C36 119.96(18) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 119.2(2) . . ?
C37 C36 C31 119.09(19) . . ?
C37 C36 C35 121.7(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.89(18) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 122.0(2) . . ?
C37 C38 C43 119.61(18) . . ?
C39 C38 C43 118.4(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 117.56(18) . . ?
C44 C43 C38 119.58(19) . . ?
C44 C43 C42 122.86(18) . . ?
C31 C44 C43 119.71(17) . . ?
C31 C44 C45 120.70(17) . . ?
C43 C44 C45 119.58(18) . . ?
C44 C45 H45 118.1 . . ?
C46 C45 C44 123.70(17) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 H46 116.1 . . ?
C45 C46 C47 127.86(17) . . ?
C47 C46 H46 116.1 . . ?
C48 C47 C46 122.81(15) . . ?
C52 C47 C46 118.65(15) . . ?
C52 C47 C48 118.54(15) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.15(17) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.49(17) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.21(16) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 117.47(16) . . ?
C50 C51 C53 119.53(15) . . ?
C52 C51 C53 122.95(15) . . ?
C47 C52 C51 122.13(16) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C51 C53 H53 116.5 . . ?
C54 C53 C51 126.96(16) . . ?
C54 C53 H53 116.5 . . ?
C53 C54 H54 116.1 . . ?
C53 C54 C55 127.73(16) . . ?
C55 C54 H54 116.1 . . ?
C56 C55 C54 123.15(17) . . ?
C60 C55 C54 119.44(16) . . ?
C60 C55 C56 117.40(17) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.93(19) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.3(2) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(2) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 H60 119.4 . . ?
C59 C60 C55 121.27(19) . . ?
C59 C60 H60 119.4 . . ?

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 0.3(3) . . . . ?
C1 C6 C7 C8 -2.3(3) . . . . ?
C1 C14 C15 C16 113.3(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C7 179.41(17) . . . . ?
C2 C1 C14 C13 -176.62(16) . . . . ?
C2 C1 C14 C15 2.0(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 -178.94(19) . . . . ?
C5 C6 C7 C8 176.98(18) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C14 C13 2.4(2) . . . . ?
C6 C1 C14 C15 -179.02(16) . . . . ?
C6 C7 C8 C9 -176.48(18) . . . . ?
C6 C7 C8 C13 1.4(3) . . . . ?
C7 C8 C9 C10 175.2(2) . . . . ?
C7 C8 C13 C12 -175.88(16) . . . . ?
C7 C8 C13 C14 1.3(2) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C8 C13 C14 C1 -3.2(2) . . . . ?
C8 C13 C14 C15 178.20(15) . . . . ?
C9 C8 C13 C12 2.1(3) . . . . ?
C9 C8 C13 C14 179.32(16) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C13 C14 -177.04(18) . . . . ?
C12 C13 C14 C1 173.86(16) . . . . ?
C12 C13 C14 C15 -4.7(3) . . . . ?
C13 C8 C9 C10 -2.7(3) . . . . ?
C13 C14 C15 C16 -68.1(3) . . . . ?
C14 C1 C2 C3 178.6(2) . . . . ?
C14 C1 C6 C5 -178.93(16) . . . . ?
C14 C1 C6 C7 0.3(3) . . . . ?
C14 C15 C16 C17 179.33(17) . . . . ?
C15 C16 C17 C18 -14.3(3) . . . . ?
C15 C16 C17 C22 166.69(19) . . . . ?
C16 C17 C18 C19 -179.39(17) . . . . ?
C16 C17 C22 C21 179.48(16) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C22 -0.9(2) . . . . ?
C19 C20 C21 C23 177.03(15) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C20 C21 C23 C24 -178.54(17) . . . . ?
C21 C23 C24 C25 178.15(16) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C22 C21 C23 C24 -0.7(3) . . . . ?
C23 C21 C22 C17 -177.65(15) . . . . ?
C23 C24 C25 C26 -6.1(3) . . . . ?
C23 C24 C25 C30 173.61(19) . . . . ?
C24 C25 C26 C27 179.28(18) . . . . ?
C24 C25 C30 C29 -179.05(19) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C31 C36 C37 C38 -2.5(3) . . . . ?
C31 C44 C45 C46 65.8(3) . . . . ?
C32 C31 C36 C35 -0.9(2) . . . . ?
C32 C31 C36 C37 177.00(16) . . . . ?
C32 C31 C44 C43 -173.63(16) . . . . ?
C32 C31 C44 C45 6.1(3) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C31 1.6(3) . . . . ?
C34 C35 C36 C37 -176.2(2) . . . . ?
C35 C36 C37 C38 175.39(18) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?
C36 C31 C44 C43 4.1(2) . . . . ?
C36 C31 C44 C45 -176.24(15) . . . . ?
C36 C37 C38 C39 -176.58(18) . . . . ?
C36 C37 C38 C43 2.4(3) . . . . ?
C37 C38 C39 C40 178.6(2) . . . . ?
C37 C38 C43 C42 -179.52(16) . . . . ?
C37 C38 C43 C44 0.9(2) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C38 C43 C44 C31 -4.1(2) . . . . ?
C38 C43 C44 C45 176.21(15) . . . . ?
C39 C38 C43 C42 -0.5(2) . . . . ?
C39 C38 C43 C44 179.93(16) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -1.4(3) . . . . ?
C41 C42 C43 C38 1.4(3) . . . . ?
C41 C42 C43 C44 -179.06(18) . . . . ?
C42 C43 C44 C31 176.35(16) . . . . ?
C42 C43 C44 C45 -3.4(2) . . . . ?
C43 C38 C39 C40 -0.4(3) . . . . ?
C43 C44 C45 C46 -114.5(2) . . . . ?
C44 C31 C32 C33 177.00(18) . . . . ?
C44 C31 C36 C35 -178.72(16) . . . . ?
C44 C31 C36 C37 -0.8(2) . . . . ?
C44 C45 C46 C47 -179.23(17) . . . . ?
C45 C46 C47 C48 18.2(3) . . . . ?
C45 C46 C47 C52 -161.79(19) . . . . ?
C46 C47 C48 C49 -179.33(17) . . . . ?
C46 C47 C52 C51 179.77(16) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C47 C52 C51 -0.3(2) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
C49 C50 C51 C52 1.3(2) . . . . ?
C49 C50 C51 C53 -176.42(16) . . . . ?
C50 C51 C52 C47 -0.7(2) . . . . ?
C50 C51 C53 C54 174.82(17) . . . . ?
C51 C53 C54 C55 -178.63(15) . . . . ?
C52 C47 C48 C49 0.7(3) . . . . ?
C52 C51 C53 C54 -2.8(3) . . . . ?
C53 C51 C52 C47 176.92(15) . . . . ?
C53 C54 C55 C56 6.0(3) . . . . ?
C53 C54 C55 C60 -173.63(17) . . . . ?
C54 C55 C56 C57 -178.00(18) . . . . ?
C54 C55 C60 C59 178.36(17) . . . . ?
C55 C56 C57 C58 -0.8(3) . . . . ?
C56 C55 C60 C59 -1.2(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C58 C59 C60 C55 0.1(3) . . . . ?
C60 C55 C56 C57 1.6(3) . . . . ?

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

data_150503_lyx_lfz_12
_database_code_depnum_ccdc_archive 'CCDC 1430563'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_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         'C H'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   32.3617(7)
_cell_length_b                   18.5058(5)
_cell_length_c                   7.04172(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4217.15(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1890
_cell_measurement_theta_min      3.6270
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70394
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15855
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.74
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   34.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   74.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -99.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00   89.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677 -125.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   89.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677 -125.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   98.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   90.00  175.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  146.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  102.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   59.0000  130.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega    9.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   19.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00  103.00   1.0000    5.4950
omega____ theta____ kappa____ phi______ frames
    -       35.3677   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00   82.00   1.0000   21.9800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0445830000
_diffrn_orient_matrix_UB_12      -0.0280429000
_diffrn_orient_matrix_UB_13      0.0213152000
_diffrn_orient_matrix_UB_21      -0.0064950000
_diffrn_orient_matrix_UB_22      -0.0504426000
_diffrn_orient_matrix_UB_23      -0.1713722000
_diffrn_orient_matrix_UB_31      0.0154619000
_diffrn_orient_matrix_UB_32      0.0599371000
_diffrn_orient_matrix_UB_33      -0.1342784000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2901
_reflns_number_total             3729
_reflns_odcompleteness_completeness 99.82
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1403
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67958(5) 0.92520(12) 0.2346(3) 0.0682(5) Uani 1 d . . .
C2 C 0.67446(6) 0.84864(13) 0.2280(3) 0.0807(6) Uani 1 d . . .
H2 H 0.6592 0.8259 0.3225 0.097 Uiso 1 calc . . R
C3 C 0.69141(7) 0.80830(16) 0.0870(4) 0.1026(8) Uani 1 d . . .
H3 H 0.6881 0.7584 0.0876 0.123 Uiso 1 calc . . R
C4 C 0.71401(8) 0.8416(2) -0.0607(4) 0.1234(12) Uani 1 d . . .
H4 H 0.7254 0.8137 -0.1573 0.148 Uiso 1 calc . . R
C5 C 0.71910(7) 0.9134(2) -0.0616(4) 0.1128(10) Uani 1 d . . .
H5 H 0.7334 0.9347 -0.1617 0.135 Uiso 1 calc . . R
C6 C 0.70337(5) 0.95809(16) 0.0855(3) 0.0838(6) Uani 1 d . . .
C7 C 0.71203(6) 1.03171(16) 0.0940(3) 0.0938(8) Uani 1 d . . .
H7 H 0.7268 1.0531 -0.0045 0.113 Uiso 1 calc . . R
C8 C 0.69930(5) 1.07387(13) 0.2451(3) 0.0813(6) Uani 1 d . . .
C9 C 0.70961(7) 1.14909(16) 0.2574(5) 0.1072(9) Uani 1 d . . .
H9 H 0.7257 1.1701 0.1628 0.129 Uiso 1 calc . . R
C10 C 0.69644(8) 1.18967(16) 0.4031(5) 0.1183(10) Uani 1 d . . .
H10 H 0.7035 1.2383 0.4090 0.142 Uiso 1 calc . . R
C11 C 0.67216(8) 1.15936(14) 0.5457(4) 0.1059(8) Uani 1 d . . .
H11 H 0.6630 1.1882 0.6453 0.127 Uiso 1 calc . . R
C12 C 0.66167(6) 1.08849(13) 0.5417(3) 0.0843(6) Uani 1 d . . .
H12 H 0.6453 1.0697 0.6383 0.101 Uiso 1 calc . . R
C13 C 0.67514(5) 1.04234(11) 0.3928(3) 0.0690(5) Uani 1 d . . .
C14 C 0.66452(5) 0.96820(11) 0.3839(2) 0.0623(4) Uani 1 d . . .
C15 C 0.63833(5) 0.93748(10) 0.5352(2) 0.0655(5) Uani 1 d . . .
H15 H 0.6477 0.9428 0.6593 0.079 Uiso 1 calc . . R
C16 C 0.60312(5) 0.90338(10) 0.5125(2) 0.0600(4) Uani 1 d . . .
H16 H 0.5931 0.8987 0.3893 0.072 Uiso 1 calc . . R
C17 C 0.57828(5) 0.87191(8) 0.6670(2) 0.0550(4) Uani 1 d . . .
C18 C 0.59804(6) 0.84561(10) 0.8290(2) 0.0650(5) Uani 1 d . . .
H18 H 0.6267 0.8482 0.8366 0.078 Uiso 1 calc . . R
C19 C 0.57634(6) 0.81598(10) 0.9778(2) 0.0699(5) Uani 1 d . . .
H19 H 0.5902 0.7986 1.0840 0.084 Uiso 1 calc . . R
C20 C 0.53392(6) 0.81226(10) 0.9685(2) 0.0688(5) Uani 1 d . . .
H20 H 0.5190 0.7930 1.0693 0.083 Uiso 1 calc . . R
C21 C 0.51367(5) 0.83716(9) 0.8094(2) 0.0624(4) Uani 1 d . . .
H21 H 0.4850 0.8346 0.8048 0.075 Uiso 1 calc . . R
C22 C 0.53499(5) 0.86616(8) 0.6546(2) 0.0543(4) Uani 1 d . . .
C23 C 0.51230(5) 0.89086(9) 0.4861(2) 0.0577(4) Uani 1 d . . .
H23 H 0.5235 0.9292 0.4178 0.069 Uiso 1 calc . . R
C24 C 0.47711(5) 0.86282(10) 0.4238(3) 0.0625(4) Uani 1 d . . .
H24 H 0.4663 0.8248 0.4942 0.075 Uiso 1 calc . . R
C25 C 0.45342(5) 0.88505(10) 0.2566(3) 0.0645(5) Uani 1 d . . .
C26 C 0.45846(7) 0.95215(11) 0.1723(3) 0.0826(6) Uani 1 d . . .
H26 H 0.4772 0.9849 0.2239 0.099 Uiso 1 calc . . R
C27 C 0.43630(8) 0.97110(15) 0.0138(4) 0.1042(8) Uani 1 d . . .
H27 H 0.4400 1.0165 -0.0403 0.125 Uiso 1 calc . . R
C28 C 0.40875(8) 0.92377(19) -0.0654(4) 0.1124(9) Uani 1 d . . .
H28 H 0.3940 0.9368 -0.1734 0.135 Uiso 1 calc . . R
C29 C 0.40305(7) 0.85735(18) 0.0151(4) 0.1061(8) Uani 1 d . . .
H29 H 0.3843 0.8251 -0.0384 0.127 Uiso 1 calc . . R
C30 C 0.42505(6) 0.83766(13) 0.1760(3) 0.0834(6) Uani 1 d . . .
H30 H 0.4208 0.7925 0.2303 0.100 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 1.427(3) . ?
C1 C6 1.437(3) . ?
C1 C14 1.406(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.339(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(4) . ?
C6 C7 1.392(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 C9 1.434(3) . ?
C8 C13 1.426(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.420(3) . ?
C13 C14 1.416(3) . ?
C14 C15 1.475(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.312(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.473(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.408(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(2) . ?
C22 C23 1.468(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.326(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.464(2) . ?
C25 C26 1.386(3) . ?
C25 C30 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 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
C2 C1 C6 117.3(2) . . ?
C14 C1 C2 123.06(18) . . ?
C14 C1 C6 119.5(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.6(3) . . ?
C7 C6 C1 119.4(2) . . ?
C7 C6 C5 121.9(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 C13 119.6(2) . . ?
C13 C8 C9 118.7(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 117.4(2) . . ?
C14 C13 C8 119.8(2) . . ?
C14 C13 C12 122.74(17) . . ?
C1 C14 C13 119.83(17) . . ?
C1 C14 C15 121.42(18) . . ?
C13 C14 C15 118.74(17) . . ?
C14 C15 H15 116.7 . . ?
C16 C15 C14 126.60(16) . . ?
C16 C15 H15 116.7 . . ?
C15 C16 H16 117.5 . . ?
C15 C16 C17 125.02(15) . . ?
C17 C16 H16 117.5 . . ?
C18 C17 C16 119.47(15) . . ?
C18 C17 C22 118.71(14) . . ?
C22 C17 C16 121.81(14) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.88(17) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.53(17) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.79(16) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.87(16) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C23 121.63(14) . . ?
C21 C22 C17 118.17(15) . . ?
C21 C22 C23 120.19(15) . . ?
C22 C23 H23 117.4 . . ?
C24 C23 C22 125.11(16) . . ?
C24 C23 H23 117.4 . . ?
C23 C24 H24 116.4 . . ?
C23 C24 C25 127.29(17) . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C24 122.32(17) . . ?
C26 C25 C30 117.88(19) . . ?
C30 C25 C24 119.80(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?

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 -1.4(3) . . . . ?
C1 C6 C7 C8 1.8(3) . . . . ?
C1 C14 C15 C16 -57.0(3) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
C2 C1 C6 C7 -174.84(18) . . . . ?
C2 C1 C14 C13 172.18(16) . . . . ?
C2 C1 C14 C15 -6.6(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C1 -3.1(3) . . . . ?
C4 C5 C6 C7 173.7(2) . . . . ?
C5 C6 C7 C8 -174.97(19) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C14 C13 -4.1(2) . . . . ?
C6 C1 C14 C15 177.08(15) . . . . ?
C6 C7 C8 C9 177.52(19) . . . . ?
C6 C7 C8 C13 -2.7(3) . . . . ?
C7 C8 C9 C10 178.8(2) . . . . ?
C7 C8 C13 C12 -177.95(17) . . . . ?
C7 C8 C13 C14 0.2(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C8 C13 C14 C1 3.2(2) . . . . ?
C8 C13 C14 C15 -177.94(15) . . . . ?
C9 C8 C13 C12 1.8(3) . . . . ?
C9 C8 C13 C14 179.97(17) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C8 -1.5(3) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C12 C13 C14 C1 -178.75(16) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C13 C14 C15 C16 124.2(2) . . . . ?
C14 C1 C2 C3 -176.24(17) . . . . ?
C14 C1 C6 C5 178.53(17) . . . . ?
C14 C1 C6 C7 1.7(3) . . . . ?
C14 C15 C16 C17 178.47(17) . . . . ?
C15 C16 C17 C18 -30.9(3) . . . . ?
C15 C16 C17 C22 150.46(18) . . . . ?
C16 C17 C18 C19 179.71(16) . . . . ?
C16 C17 C22 C21 -178.54(15) . . . . ?
C16 C17 C22 C23 0.4(2) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C22 C23 C24 149.98(17) . . . . ?
C18 C17 C22 C21 2.8(2) . . . . ?
C18 C17 C22 C23 -178.29(15) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C17 -2.2(2) . . . . ?
C20 C21 C22 C23 178.84(16) . . . . ?
C21 C22 C23 C24 -31.1(3) . . . . ?
C22 C17 C18 C19 -1.6(3) . . . . ?
C22 C23 C24 C25 -179.62(16) . . . . ?
C23 C24 C25 C26 -19.5(3) . . . . ?
C23 C24 C25 C30 159.72(19) . . . . ?
C24 C25 C26 C27 178.9(2) . . . . ?
C24 C25 C30 C29 -178.56(18) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 C25 C26 C27 -0.3(3) . . . . ?

_olex2_date_sample_data_collection 2015-05-06
_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_150923_lyx_lfz_14
_database_code_depnum_ccdc_archive 'CCDC 1430564'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_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         'C H'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3498(16)
_cell_length_b                   9.4481(18)
_cell_length_c                   24.396(2)
_cell_angle_alpha                89.902(12)
_cell_angle_beta                 81.207(12)
_cell_angle_gamma                76.231(16)
_cell_volume                     2067.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3470
_cell_measurement_theta_min      3.6470
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58733
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9472
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         4.82
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -101.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -99.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677 -125.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -32.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -36.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.3677  -19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  176.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  135.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   63.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0008676000
_diffrn_orient_matrix_UB_12      0.0702569000
_diffrn_orient_matrix_UB_13      0.0568497000
_diffrn_orient_matrix_UB_21      -0.0953914000
_diffrn_orient_matrix_UB_22      0.1449264000
_diffrn_orient_matrix_UB_23      -0.0170413000
_diffrn_orient_matrix_UB_31      -0.1428505000
_diffrn_orient_matrix_UB_32      -0.0477538000
_diffrn_orient_matrix_UB_33      0.0237946000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2353
_reflns_number_total             5152
_reflns_odcompleteness_completeness 83.89
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.027
_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)+(0.1386P)²+0.8976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3295
_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
2. Restrained distances
 C15-C14
 1.48 with sigma of 0.02
 C16-C15
 1.2 with sigma of 0.02
 C15-C14
 1.45 with sigma of 0.02
 C17-C16
 1.46 with sigma of 0.02
 C15-C16
 1.21 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.7384(7) 0.4174(8) 0.1418(2) 0.0745(18) Uani 1 d . . .
C2 C 0.6232(8) 0.3457(10) 0.1606(3) 0.101(3) Uani 1 d . . .
H2 H 0.6134 0.3155 0.1970 0.121 Uiso 1 calc . . R
C3 C 0.5278(8) 0.3197(10) 0.1280(3) 0.102(3) Uani 1 d . . .
H3 H 0.4576 0.2676 0.1411 0.122 Uiso 1 calc . . R
C4 C 0.5354(8) 0.3727(9) 0.0733(3) 0.097(2) Uani 1 d . . .
H4 H 0.4667 0.3594 0.0511 0.116 Uiso 1 calc . . R
C5 C 0.6414(7) 0.4417(8) 0.0534(3) 0.083(2) Uani 1 d . . .
H5 H 0.6463 0.4736 0.0172 0.100 Uiso 1 calc . . R
C6 C 0.7463(7) 0.4670(7) 0.0864(2) 0.0731(18) Uani 1 d . . .
C7 C 0.8543(7) 0.5401(7) 0.0663(2) 0.0743(18) Uani 1 d . . .
H7 H 0.8578 0.5730 0.0303 0.089 Uiso 1 calc . . R
C8 C 0.9581(6) 0.5665(7) 0.0981(2) 0.0655(16) Uani 1 d . . .
C9 C 1.0703(8) 0.6386(8) 0.0767(3) 0.084(2) Uani 1 d . . .
H9 H 1.0726 0.6736 0.0410 0.101 Uiso 1 calc . . R
C10 C 1.1732(8) 0.6573(9) 0.1069(3) 0.092(2) Uani 1 d . . .
H10 H 1.2457 0.7054 0.0922 0.110 Uiso 1 calc . . R
C11 C 1.1711(8) 0.6026(9) 0.1621(3) 0.094(2) Uani 1 d . . .
H11 H 1.2433 0.6145 0.1828 0.113 Uiso 1 calc . . R
C12 C 1.0666(7) 0.5352(9) 0.1837(3) 0.088(2) Uani 1 d . . .
H12 H 1.0678 0.5004 0.2194 0.106 Uiso 1 calc . . R
C13 C 0.9532(7) 0.5150(7) 0.1537(2) 0.0712(17) Uani 1 d . . .
C14 C 0.8403(7) 0.4414(8) 0.1751(2) 0.080(2) Uani 1 d . . D
C15 C 0.8346(8) 0.3799(10) 0.2315(3) 0.106(3) Uani 1 d . . D
H15 H 0.8647 0.2787 0.2312 0.127 Uiso 1 calc . . R
C16 C 0.7989(7) 0.4356(9) 0.2770(2) 0.090(2) Uani 1 d . . D
H16 H 0.7703 0.5369 0.2770 0.108 Uiso 1 calc . . R
C17 C 0.7908(6) 0.3767(7) 0.3331(2) 0.0657(16) Uani 1 d . . D
C18 C 0.8455(6) 0.2292(7) 0.3448(2) 0.0691(16) Uani 1 d . . .
H18 H 0.8901 0.1621 0.3157 0.083 Uiso 1 calc . . R
C19 C 0.8343(6) 0.1826(7) 0.3982(2) 0.0664(15) Uani 1 d . . .
H19 H 0.8708 0.0845 0.4045 0.080 Uiso 1 calc . . R
C20 C 0.7694(6) 0.2790(7) 0.4433(2) 0.0633(15) Uani 1 d . . .
C21 C 0.7165(7) 0.4236(7) 0.4314(2) 0.0738(17) Uani 1 d . . .
H21 H 0.6728 0.4911 0.4604 0.089 Uiso 1 calc . . R
C22 C 0.7269(7) 0.4701(7) 0.3777(2) 0.0719(17) Uani 1 d . . .
H22 H 0.6892 0.5682 0.3716 0.086 Uiso 1 calc . . R
C23 C 0.7644(7) 0.2166(9) 0.4994(3) 0.087(2) Uani 1 d . . .
H23 H 0.8048 0.1168 0.5003 0.105 Uiso 1 calc . . R
C24 C 0.7135(8) 0.2803(9) 0.5452(3) 0.089(2) Uani 1 d . . .
H24 H 0.6728 0.3800 0.5442 0.107 Uiso 1 calc . . R
C25 C 0.7087(7) 0.2189(8) 0.6014(3) 0.0725(18) Uani 1 d . . .
C26 C 0.7650(7) 0.0744(8) 0.6137(3) 0.0766(18) Uani 1 d . . .
H26 H 0.8126 0.0069 0.5850 0.092 Uiso 1 calc . . R
C27 C 0.7513(7) 0.0290(8) 0.6680(3) 0.0782(18) Uani 1 d . . .
H27 H 0.7891 -0.0681 0.6756 0.094 Uiso 1 calc . . R
C28 C 0.6813(7) 0.1290(8) 0.7107(3) 0.0758(18) Uani 1 d . . .
H28 H 0.6709 0.0997 0.7472 0.091 Uiso 1 calc . . R
C29 C 0.6275(7) 0.2709(8) 0.6989(3) 0.0824(19) Uani 1 d . . .
H29 H 0.5808 0.3385 0.7276 0.099 Uiso 1 calc . . R
C30 C 0.6415(7) 0.3150(7) 0.6452(3) 0.0761(18) Uani 1 d . . .
H30 H 0.6045 0.4126 0.6383 0.091 Uiso 1 calc . . R
C31 C 0.0350(6) -0.0147(6) 0.8495(2) 0.0629(15) Uani 1 d . . .
C32 C -0.0799(7) -0.0419(7) 0.8220(3) 0.0760(18) Uani 1 d . . .
H32 H -0.0858 -0.0086 0.7863 0.091 Uiso 1 calc . . R
C33 C -0.1804(8) -0.1139(9) 0.8454(3) 0.090(2) Uani 1 d . . .
H33 H -0.2530 -0.1306 0.8259 0.108 Uiso 1 calc . . R
C34 C -0.1751(8) -0.1643(8) 0.9004(3) 0.092(2) Uani 1 d . . .
H34 H -0.2461 -0.2117 0.9170 0.110 Uiso 1 calc . . R
C35 C -0.0678(8) -0.1435(8) 0.9282(3) 0.083(2) Uani 1 d . . .
H35 H -0.0645 -0.1793 0.9636 0.100 Uiso 1 calc . . R
C36 C 0.0412(7) -0.0677(7) 0.9048(2) 0.0699(17) Uani 1 d . . .
C37 C 0.1491(7) -0.0440(7) 0.9338(2) 0.0737(18) Uani 1 d . . .
H37 H 0.1515 -0.0783 0.9695 0.088 Uiso 1 calc . . R
C38 C 0.2548(6) 0.0304(7) 0.9108(2) 0.0692(17) Uani 1 d . . .
C39 C 0.3652(7) 0.0547(8) 0.9415(3) 0.084(2) Uani 1 d . . .
H39 H 0.3673 0.0192 0.9771 0.101 Uiso 1 calc . . R
C40 C 0.4673(7) 0.1287(9) 0.9199(3) 0.091(2) Uani 1 d . . .
H40 H 0.5403 0.1413 0.9401 0.109 Uiso 1 calc . . R
C41 C 0.4622(7) 0.1868(8) 0.8664(3) 0.084(2) Uani 1 d . . .
H41 H 0.5294 0.2410 0.8522 0.101 Uiso 1 calc . . R
C42 C 0.3590(7) 0.1633(7) 0.8357(2) 0.0744(17) Uani 1 d . . .
H42 H 0.3579 0.2014 0.8006 0.089 Uiso 1 calc . . R
C43 C 0.2531(6) 0.0821(7) 0.8560(2) 0.0657(16) Uani 1 d . . .
C44 C 0.1441(6) 0.0581(7) 0.8256(2) 0.0621(15) Uani 1 d . . .
C45 C 0.1346(7) 0.1094(7) 0.7682(2) 0.0696(17) Uani 1 d . . .
H45 H 0.0414 0.1617 0.7618 0.084 Uiso 1 calc . . R
C46 C 0.2413(6) 0.0898(7) 0.7261(2) 0.0678(16) Uani 1 d . . .
H46 H 0.3355 0.0405 0.7326 0.081 Uiso 1 calc . . R
C47 C 0.2285(6) 0.1374(6) 0.6692(2) 0.0606(14) Uani 1 d . . .
C48 C 0.3550(6) 0.1071(6) 0.6295(2) 0.0647(15) Uani 1 d . . .
H48 H 0.4459 0.0610 0.6399 0.078 Uiso 1 calc . . R
C49 C 0.3501(6) 0.1438(7) 0.5747(2) 0.0670(16) Uani 1 d . . .
H49 H 0.4374 0.1212 0.5491 0.080 Uiso 1 calc . . R
C50 C 0.2180(6) 0.2131(7) 0.5575(2) 0.0619(15) Uani 1 d . . .
C51 C 0.0903(6) 0.2430(7) 0.5967(2) 0.0674(16) Uani 1 d . . .
H51 H -0.0004 0.2888 0.5862 0.081 Uiso 1 calc . . R
C52 C 0.0955(7) 0.2059(7) 0.6513(2) 0.0680(16) Uani 1 d . . .
H52 H 0.0078 0.2273 0.6768 0.082 Uiso 1 calc . . R
C53 C 0.2055(7) 0.2586(7) 0.4999(2) 0.0722(17) Uani 1 d . . .
H53 H 0.1097 0.2939 0.4917 0.087 Uiso 1 calc . . R
C54 C 0.3153(7) 0.2539(7) 0.4595(2) 0.0708(17) Uani 1 d . . .
H54 H 0.4107 0.2203 0.4682 0.085 Uiso 1 calc . . R
C55 C 0.3065(7) 0.2955(6) 0.4018(2) 0.0625(15) Uani 1 d . . .
C56 C 0.4365(6) 0.2643(7) 0.3642(2) 0.0711(17) Uani 1 d . . .
H56 H 0.5262 0.2225 0.3763 0.085 Uiso 1 calc . . R
C57 C 0.4357(7) 0.2938(8) 0.3094(3) 0.0788(19) Uani 1 d . . .
H57 H 0.5251 0.2704 0.2849 0.095 Uiso 1 calc . . R
C58 C 0.3075(7) 0.3566(8) 0.2897(2) 0.0792(19) Uani 1 d . . .
H58 H 0.3093 0.3763 0.2522 0.095 Uiso 1 calc . . R
C59 C 0.1753(7) 0.3904(7) 0.3260(3) 0.0775(19) Uani 1 d . . .
H59 H 0.0868 0.4325 0.3131 0.093 Uiso 1 calc . . R
C60 C 0.1740(7) 0.3619(7) 0.3818(2) 0.0733(17) Uani 1 d . . .
H60 H 0.0846 0.3869 0.4062 0.088 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 1.423(10) . ?
C1 C6 1.428(8) . ?
C1 C14 1.399(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.342(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.422(9) . ?
C6 C7 1.384(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(8) . ?
C8 C9 1.417(9) . ?
C8 C13 1.439(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.441(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.426(9) . ?
C13 C14 1.431(9) . ?
C14 C15 1.492(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.193(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.475(8) . ?
C17 C18 1.411(9) . ?
C17 C22 1.369(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(8) . ?
C20 C21 1.385(8) . ?
C20 C23 1.488(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.240(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.487(8) . ?
C25 C26 1.392(9) . ?
C25 C30 1.374(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.422(8) . ?
C31 C36 1.443(8) . ?
C31 C44 1.417(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.346(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.425(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.344(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.430(9) . ?
C36 C37 1.376(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(8) . ?
C38 C39 1.424(8) . ?
C38 C43 1.424(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.356(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.419(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.365(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.423(8) . ?
C43 C44 1.408(8) . ?
C44 C45 1.488(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.297(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.473(7) . ?
C47 C48 1.381(8) . ?
C47 C52 1.392(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(8) . ?
C50 C51 1.382(8) . ?
C50 C53 1.483(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(7) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.302(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.470(8) . ?
C55 C56 1.376(8) . ?
C55 C60 1.407(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.366(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.363(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.376(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.386(8) . ?
C60 H60 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
C2 C1 C6 116.9(6) . . ?
C14 C1 C2 123.1(6) . . ?
C14 C1 C6 120.0(6) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.0(6) . . ?
C7 C6 C1 119.3(6) . . ?
C7 C6 C5 121.7(6) . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(6) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 122.1(6) . . ?
C7 C8 C13 118.7(6) . . ?
C9 C8 C13 119.1(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(7) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 117.4(6) . . ?
C12 C13 C14 123.5(6) . . ?
C14 C13 C8 119.0(6) . . ?
C1 C14 C13 120.3(6) . . ?
C1 C14 C15 118.4(6) . . ?
C13 C14 C15 121.2(6) . . ?
C14 C15 H15 113.8 . . ?
C16 C15 C14 132.4(9) . . ?
C16 C15 H15 113.8 . . ?
C15 C16 H16 113.4 . . ?
C15 C16 C17 133.1(9) . . ?
C17 C16 H16 113.4 . . ?
C18 C17 C16 124.7(6) . . ?
C22 C17 C16 118.8(6) . . ?
C22 C17 C18 116.5(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C23 116.9(6) . . ?
C21 C20 C19 116.7(5) . . ?
C21 C20 C23 126.4(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(6) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 122.2(6) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C20 C23 H23 115.7 . . ?
C24 C23 C20 128.5(8) . . ?
C24 C23 H23 115.7 . . ?
C23 C24 H24 115.6 . . ?
C23 C24 C25 128.9(8) . . ?
C25 C24 H24 115.6 . . ?
C26 C25 C24 126.3(7) . . ?
C30 C25 C24 116.4(7) . . ?
C30 C25 C26 117.3(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.8(6) . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C36 117.4(6) . . ?
C44 C31 C32 124.0(6) . . ?
C44 C31 C36 118.6(6) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.7(6) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(7) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.0(6) . . ?
C37 C36 C31 120.2(6) . . ?
C37 C36 C35 121.7(6) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(6) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 120.7(6) . . ?
C37 C38 C43 119.8(6) . . ?
C39 C38 C43 119.5(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(7) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(6) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 117.3(6) . . ?
C44 C43 C38 119.6(6) . . ?
C44 C43 C42 123.0(5) . . ?
C31 C44 C45 116.9(5) . . ?
C43 C44 C31 120.4(5) . . ?
C43 C44 C45 122.8(5) . . ?
C44 C45 H45 116.2 . . ?
C46 C45 C44 127.6(6) . . ?
C46 C45 H45 116.2 . . ?
C45 C46 H46 116.6 . . ?
C45 C46 C47 126.7(6) . . ?
C47 C46 H46 116.6 . . ?
C48 C47 C46 118.7(5) . . ?
C48 C47 C52 116.7(6) . . ?
C52 C47 C46 124.6(6) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.7(5) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 117.7(6) . . ?
C49 C50 C53 123.9(5) . . ?
C51 C50 C53 118.4(5) . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 H52 119.1 . . ?
C51 C52 C47 121.7(6) . . ?
C51 C52 H52 119.1 . . ?
C50 C53 H53 116.7 . . ?
C54 C53 C50 126.6(6) . . ?
C54 C53 H53 116.7 . . ?
C53 C54 H54 116.1 . . ?
C53 C54 C55 127.8(6) . . ?
C55 C54 H54 116.1 . . ?
C56 C55 C54 117.8(6) . . ?
C56 C55 C60 117.5(6) . . ?
C60 C55 C54 124.7(6) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(6) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(6) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(6) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(6) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.7(6) . . ?
C59 C60 H60 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.7(14) . . . . ?
C1 C6 C7 C8 0.7(10) . . . . ?
C1 C14 C15 C16 -111.0(11) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
C2 C1 C6 C7 178.7(6) . . . . ?
C2 C1 C14 C13 -179.7(7) . . . . ?
C2 C1 C14 C15 4.4(11) . . . . ?
C2 C3 C4 C5 3.2(13) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
C5 C6 C7 C8 179.8(6) . . . . ?
C6 C1 C2 C3 2.3(12) . . . . ?
C6 C1 C14 C13 -0.3(10) . . . . ?
C6 C1 C14 C15 -176.2(7) . . . . ?
C6 C7 C8 C9 178.5(6) . . . . ?
C6 C7 C8 C13 0.3(10) . . . . ?
C7 C8 C9 C10 -177.0(7) . . . . ?
C7 C8 C13 C12 176.0(6) . . . . ?
C7 C8 C13 C14 -1.4(9) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C8 C13 C14 C1 1.4(10) . . . . ?
C8 C13 C14 C15 177.2(7) . . . . ?
C9 C8 C13 C12 -2.2(9) . . . . ?
C9 C8 C13 C14 -179.6(6) . . . . ?
C9 C10 C11 C12 -0.9(12) . . . . ?
C10 C11 C12 C13 -0.3(12) . . . . ?
C11 C12 C13 C8 1.8(11) . . . . ?
C11 C12 C13 C14 179.1(7) . . . . ?
C12 C13 C14 C1 -175.8(7) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C13 C8 C9 C10 1.2(10) . . . . ?
C13 C14 C15 C16 73.1(12) . . . . ?
C14 C1 C2 C3 -178.3(8) . . . . ?
C14 C1 C6 C5 -179.9(6) . . . . ?
C14 C1 C6 C7 -0.7(10) . . . . ?
C14 C15 C16 C17 179.2(7) . . . . ?
C15 C16 C17 C18 8.4(13) . . . . ?
C15 C16 C17 C22 -172.0(8) . . . . ?
C16 C17 C18 C19 179.8(6) . . . . ?
C16 C17 C22 C21 -179.4(6) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C17 C22 C21 0.2(9) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C18 C19 C20 C23 -179.5(5) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C19 C20 C23 C24 179.6(7) . . . . ?
C20 C21 C22 C17 -0.5(10) . . . . ?
C20 C23 C24 C25 -179.7(6) . . . . ?
C21 C20 C23 C24 -0.1(11) . . . . ?
C22 C17 C18 C19 0.2(8) . . . . ?
C23 C20 C21 C22 179.9(6) . . . . ?
C23 C24 C25 C26 1.4(11) . . . . ?
C23 C24 C25 C30 -178.3(7) . . . . ?
C24 C25 C26 C27 -178.7(6) . . . . ?
C24 C25 C30 C29 178.6(6) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C26 C25 C30 C29 -1.1(10) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C27 C28 C29 C30 0.4(10) . . . . ?
C28 C29 C30 C25 0.5(11) . . . . ?
C30 C25 C26 C27 1.0(9) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C31 C36 C37 C38 -0.3(10) . . . . ?
C31 C44 C45 C46 -130.9(7) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
C32 C31 C36 C37 -179.5(6) . . . . ?
C32 C31 C44 C43 179.3(6) . . . . ?
C32 C31 C44 C45 0.6(9) . . . . ?
C32 C33 C34 C35 -1.7(12) . . . . ?
C33 C34 C35 C36 1.7(12) . . . . ?
C34 C35 C36 C31 -0.8(10) . . . . ?
C34 C35 C36 C37 178.7(7) . . . . ?
C35 C36 C37 C38 -179.8(6) . . . . ?
C36 C31 C32 C33 0.0(10) . . . . ?
C36 C31 C44 C43 -2.0(9) . . . . ?
C36 C31 C44 C45 179.3(5) . . . . ?
C36 C37 C38 C39 179.7(7) . . . . ?
C36 C37 C38 C43 -0.7(10) . . . . ?
C37 C38 C39 C40 -179.1(7) . . . . ?
C37 C38 C43 C42 177.1(6) . . . . ?
C37 C38 C43 C44 0.3(9) . . . . ?
C38 C39 C40 C41 1.8(12) . . . . ?
C38 C43 C44 C31 1.0(9) . . . . ?
C38 C43 C44 C45 179.7(6) . . . . ?
C39 C38 C43 C42 -3.3(9) . . . . ?
C39 C38 C43 C44 180.0(6) . . . . ?
C39 C40 C41 C42 -2.7(12) . . . . ?
C40 C41 C42 C43 0.6(11) . . . . ?
C41 C42 C43 C38 2.4(10) . . . . ?
C41 C42 C43 C44 179.0(7) . . . . ?
C42 C43 C44 C31 -175.5(6) . . . . ?
C42 C43 C44 C45 3.1(10) . . . . ?
C43 C38 C39 C40 1.3(11) . . . . ?
C43 C44 C45 C46 50.4(10) . . . . ?
C44 C31 C32 C33 178.7(7) . . . . ?
C44 C31 C36 C35 -178.9(6) . . . . ?
C44 C31 C36 C37 1.6(9) . . . . ?
C44 C45 C46 C47 177.8(6) . . . . ?
C45 C46 C47 C48 179.7(7) . . . . ?
C45 C46 C47 C52 -3.3(11) . . . . ?
C46 C47 C48 C49 177.5(6) . . . . ?
C46 C47 C52 C51 -177.5(6) . . . . ?
C47 C48 C49 C50 0.4(10) . . . . ?
C48 C47 C52 C51 -0.5(9) . . . . ?
C48 C49 C50 C51 -0.8(9) . . . . ?
C48 C49 C50 C53 178.4(6) . . . . ?
C49 C50 C51 C52 0.6(10) . . . . ?
C49 C50 C53 C54 -7.4(11) . . . . ?
C50 C51 C52 C47 0.0(10) . . . . ?
C50 C53 C54 C55 178.7(6) . . . . ?
C51 C50 C53 C54 171.9(7) . . . . ?
C52 C47 C48 C49 0.3(9) . . . . ?
C53 C50 C51 C52 -178.7(6) . . . . ?
C53 C54 C55 C56 -171.9(7) . . . . ?
C53 C54 C55 C60 6.6(11) . . . . ?
C54 C55 C56 C57 177.1(6) . . . . ?
C54 C55 C60 C59 -176.7(6) . . . . ?
C55 C56 C57 C58 0.8(11) . . . . ?
C56 C55 C60 C59 1.8(10) . . . . ?
C56 C57 C58 C59 -0.3(11) . . . . ?
C57 C58 C59 C60 0.6(11) . . . . ?
C58 C59 C60 C55 -1.3(11) . . . . ?
C60 C55 C56 C57 -1.5(10) . . . . ?

_olex2_date_sample_data_collection 2015-09-21
_olex2_submission_special_instructions 'No special instructions were received'
