# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_H263
_database_code_depnum_ccdc_archive 'CCDC 1573518'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
2-(2,7-Bis(1,2,2-triphenylvinyl)-fluoren-9-ylidene)malononitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H36 N2'
_chemical_formula_weight         736.87

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'
N N 0.0311 0.0180 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8041(6)
_cell_length_b                   12.7049(4)
_cell_length_c                   19.0559(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.4250(10)
_cell_angle_gamma                90
_cell_volume                     4208.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      69.71

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabe, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33370
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_full        66.592
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7390
_reflns_number_gt                6236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
 One C-phenyl group was
 disordered into two psoitions with occupancy  ratio=54:46. 
 Restraints in bond lengths and thermal parameters were  
 applied to the disordered atoms.

;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1366P)²+4.6540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7390
_refine_ls_number_parameters     582
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.52676(16) 0.5660(2) 0.35589(13) 0.0383(6) Uani 1 1 d . . . . .
N2 N 0.33977(16) 0.5236(2) 0.42718(15) 0.0438(7) Uani 1 1 d . . . . .
C1 C 0.50465(15) 0.6832(2) 0.51475(13) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.57767(15) 0.7410(2) 0.53192(14) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.62760(15) 0.7459(2) 0.49376(15) 0.0289(6) Uani 1 1 d . . . . .
H3 H 0.6166 0.7085 0.4476 0.035 Uiso 1 1 calc R U . . .
C4 C 0.69433(16) 0.8068(2) 0.52449(15) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.70796(16) 0.8656(2) 0.59027(15) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.7529 0.9078 0.6101 0.036 Uiso 1 1 calc R U . . .
C6 C 0.65679(15) 0.8635(2) 0.62742(15) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.6660 0.9048 0.6716 0.033 Uiso 1 1 calc R U . . .
C7 C 0.59265(15) 0.8000(2) 0.59859(14) 0.0244(5) Uani 1 1 d . . . . .
C8 C 0.53086(14) 0.7800(2) 0.62608(14) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.52197(15) 0.8142(2) 0.69118(14) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.5581 0.8612 0.7253 0.031 Uiso 1 1 calc R U . . .
C10 C 0.45912(15) 0.7784(2) 0.70558(14) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.4532 0.8007 0.7506 0.033 Uiso 1 1 calc R U . . .
C11 C 0.40452(15) 0.7108(2) 0.65635(15) 0.0266(6) Uani 1 1 d . . . . .
C12 C 0.41377(15) 0.6757(2) 0.59020(14) 0.0264(6) Uani 1 1 d . . . . .
H12 H 0.3775 0.6291 0.5561 0.032 Uiso 1 1 calc R U . . .
C13 C 0.47717(15) 0.71073(19) 0.57571(13) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.75043(16) 0.8088(2) 0.48621(16) 0.0347(7) Uani 1 1 d . . . . .
C15 C 0.71992(15) 0.8430(2) 0.40515(13) 0.0294(6) Uani 1 1 d D . . . .
C16 C 0.74037(15) 0.7921(2) 0.35114(14) 0.0304(6) Uani 1 1 d D . . . .
H16 H 0.7748 0.7341 0.3660 0.037 Uiso 1 1 calc R U . . .
C17 C 0.71133(17) 0.8244(2) 0.27592(15) 0.0374(7) Uani 1 1 d D . . . .
H17 H 0.7264 0.7897 0.2396 0.045 Uiso 1 1 calc R U . . .
C18 C 0.65980(18) 0.9083(3) 0.25431(16) 0.0420(7) Uani 1 1 d D . . . .
H18 H 0.6396 0.9310 0.2029 0.050 Uiso 1 1 calc R U . . .
C19 C 0.63808(18) 0.9584(2) 0.30632(17) 0.0409(7) Uani 1 1 d D . . . .
H19 H 0.6024 1.0150 0.2910 0.049 Uiso 1 1 calc R U . . .
C20 C 0.66829(17) 0.9262(2) 0.38207(17) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.6534 0.9616 0.4182 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8208(7) 0.7678(7) 0.5213(3) 0.0365(13) Uani 0.540(9) 1 d D U P A 1
C22 C 0.8852(3) 0.7731(5) 0.4964(4) 0.0319(14) Uani 0.540(9) 1 d D U P A 1
C23 C 0.9270(3) 0.6847(5) 0.4925(3) 0.0411(15) Uani 0.540(9) 1 d D U P A 1
H23 H 0.9141 0.6181 0.5071 0.049 Uiso 0.540(9) 1 calc R U P A 1
C24 C 0.9873(3) 0.6925(5) 0.4677(4) 0.0516(17) Uani 0.540(9) 1 d D U P A 1
H24 H 1.0141 0.6313 0.4628 0.062 Uiso 0.540(9) 1 calc R U P A 1
C25 C 1.0079(3) 0.7915(5) 0.4500(4) 0.0488(18) Uani 0.540(9) 1 d D U P A 1
H25 H 1.0513 0.7982 0.4364 0.059 Uiso 0.540(9) 1 calc R U P A 1
C26 C 0.9667(4) 0.8788(5) 0.4521(4) 0.0528(18) Uani 0.540(9) 1 d D U P A 1
H26 H 0.9785 0.9456 0.4368 0.063 Uiso 0.540(9) 1 calc R U P A 1
C27 C 0.9076(5) 0.8671(7) 0.4768(5) 0.0440(19) Uani 0.540(9) 1 d . U P A 1
H27 H 0.8804 0.9284 0.4806 0.053 Uiso 0.540(9) 1 calc R U P A 1
C21A C 0.8269(9) 0.7899(9) 0.5288(4) 0.0365(13) Uani 0.460(9) 1 d D U P A 2
C22A C 0.8855(4) 0.8165(7) 0.4923(5) 0.0381(19) Uani 0.460(9) 1 d D U P A 2
C23A C 0.9388(4) 0.7396(6) 0.4948(5) 0.055(2) Uani 0.460(9) 1 d D U P A 2
H23A H 0.9379 0.6738 0.5182 0.066 Uiso 0.460(9) 1 calc R U P A 2
C24A C 0.9934(5) 0.7575(7) 0.4634(6) 0.062(2) Uani 0.460(9) 1 d D U P A 2
H24A H 1.0256 0.7020 0.4597 0.074 Uiso 0.460(9) 1 calc R U P A 2
C25A C 1.0000(4) 0.8583(7) 0.4376(5) 0.063(2) Uani 0.460(9) 1 d D U P A 2
H25A H 1.0411 0.8737 0.4218 0.076 Uiso 0.460(9) 1 calc R U P A 2
C26A C 0.9483(5) 0.9350(6) 0.4348(5) 0.061(2) Uani 0.460(9) 1 d D U P A 2
H26A H 0.9507 1.0020 0.4137 0.073 Uiso 0.460(9) 1 calc R U P A 2
C27A C 0.8918(5) 0.9135(10) 0.4633(5) 0.047(3) Uani 0.460(9) 1 d . . P A 2
H27A H 0.8565 0.9674 0.4626 0.057 Uiso 0.460(9) 1 calc R U P A 2
C28 C 0.84853(19) 0.7270(3) 0.6018(2) 0.0498(9) Uani 1 1 d D U . . .
C29 C 0.9108(2) 0.7679(4) 0.6618(2) 0.0641(12) Uani 1 1 d . . . . .
H29 H 0.9381 0.8273 0.6548 0.077 Uiso 1 1 calc R U . . .
C30 C 0.9325(3) 0.7186(5) 0.7338(2) 0.0738(14) Uani 1 1 d . . . . .
H30 H 0.9739 0.7467 0.7760 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8944(3) 0.6308(5) 0.7434(3) 0.0798(15) Uani 1 1 d . . . . .
H31 H 0.9098 0.5984 0.7919 0.096 Uiso 1 1 calc R U . . .
C32 C 0.8348(3) 0.5904(4) 0.6838(2) 0.0705(12) Uani 1 1 d . . . . .
H32 H 0.8090 0.5292 0.6905 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8111(2) 0.6383(3) 0.6125(2) 0.0558(10) Uani 1 1 d . . . . .
H33 H 0.7690 0.6099 0.5712 0.067 Uiso 1 1 calc R U . . .
C34 C 0.34252(16) 0.6690(2) 0.67988(15) 0.0294(6) Uani 1 1 d . . . . .
C35 C 0.36828(15) 0.6434(2) 0.76234(14) 0.0272(6) Uani 1 1 d . . . . .
C36 C 0.43655(15) 0.5870(2) 0.79777(15) 0.0276(6) Uani 1 1 d . . . . .
H36 H 0.4641 0.5621 0.7684 0.033 Uiso 1 1 calc R U . . .
C37 C 0.46451(16) 0.5669(2) 0.87514(15) 0.0317(6) Uani 1 1 d . . . . .
H37 H 0.5106 0.5276 0.8983 0.038 Uiso 1 1 calc R U . . .
C38 C 0.42526(17) 0.6041(2) 0.91884(15) 0.0342(7) Uani 1 1 d . . . . .
H38 H 0.4442 0.5904 0.9718 0.041 Uiso 1 1 calc R U . . .
C39 C 0.35850(17) 0.6613(2) 0.88456(16) 0.0357(7) Uani 1 1 d . . . . .
H39 H 0.3317 0.6873 0.9143 0.043 Uiso 1 1 calc R U . . .
C40 C 0.33036(16) 0.6809(2) 0.80777(16) 0.0324(6) Uani 1 1 d . . . . .
H40 H 0.2844 0.7205 0.7852 0.039 Uiso 1 1 calc R U . . .
C41 C 0.26853(16) 0.6575(2) 0.63091(16) 0.0328(6) Uani 1 1 d . . . . .
C42 C 0.21013(16) 0.6014(3) 0.65270(16) 0.0359(7) Uani 1 1 d . . . . .
C43 C 0.22300(17) 0.5002(3) 0.68271(16) 0.0374(7) Uani 1 1 d . . . . .
H43 H 0.2697 0.4653 0.6887 0.045 Uiso 1 1 calc R U . . .
C44 C 0.16918(18) 0.4491(3) 0.70403(18) 0.0442(8) Uani 1 1 d . . . . .
H44 H 0.1784 0.3796 0.7238 0.053 Uiso 1 1 calc R U . . .
C45 C 0.10193(19) 0.5009(3) 0.69606(19) 0.0524(9) Uani 1 1 d . . . . .
H45 H 0.0656 0.4672 0.7121 0.063 Uiso 1 1 calc R U . . .
C46 C 0.08667(19) 0.5999(4) 0.6654(2) 0.0577(10) Uani 1 1 d . . . . .
H46 H 0.0397 0.6338 0.6594 0.069 Uiso 1 1 calc R U . . .
C47 C 0.14054(19) 0.6508(3) 0.6429(2) 0.0497(9) Uani 1 1 d . . . . .
H47 H 0.1298 0.7191 0.6211 0.060 Uiso 1 1 calc R U . . .
C48 C 0.23914(16) 0.7026(2) 0.55234(16) 0.0339(6) Uani 1 1 d . . . . .
C49 C 0.24509(17) 0.8103(3) 0.54114(18) 0.0402(7) Uani 1 1 d . . . . .
H49 H 0.2700 0.8548 0.5835 0.048 Uiso 1 1 calc R U . . .
C50 C 0.21497(19) 0.8529(3) 0.4688(2) 0.0490(9) Uani 1 1 d . . . . .
H50 H 0.2184 0.9265 0.4621 0.059 Uiso 1 1 calc R U . . .
C51 C 0.18026(19) 0.7895(4) 0.4070(2) 0.0549(10) Uani 1 1 d . . . . .
H51 H 0.1612 0.8187 0.3574 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1730(2) 0.6832(4) 0.41692(18) 0.0542(10) Uani 1 1 d . . . . .
H52 H 0.1485 0.6393 0.3741 0.065 Uiso 1 1 calc R U . . .
C53 C 0.20163(18) 0.6394(3) 0.48986(18) 0.0443(8) Uani 1 1 d . . . . .
H53 H 0.1953 0.5664 0.4965 0.053 Uiso 1 1 calc R U . . .
C54 C 0.47045(16) 0.6169(2) 0.45560(14) 0.0280(6) Uani 1 1 d . . . . .
C55 C 0.50260(17) 0.5904(2) 0.40047(15) 0.0312(6) Uani 1 1 d . . . . .
C56 C 0.39750(17) 0.5662(2) 0.44095(14) 0.0321(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C55 1.148(4) . ?
N2 C56 1.150(4) . ?
C1 C54 1.357(4) . ?
C1 C2 1.480(4) . ?
C1 C13 1.482(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.408(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C14 1.494(4) . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.468(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.406(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(4) . ?
C11 C34 1.497(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C14 C21 1.340(12) . ?
C14 C21A 1.376(14) . ?
C14 C15 1.493(4) . ?
C15 C20 1.388(4) . ?
C15 C16 1.389(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.461(13) . ?
C21 C28 1.511(6) . ?
C22 C27 1.364(10) . ?
C22 C23 1.388(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C21A C28 1.519(6) . ?
C21A C22A 1.547(14) . ?
C22A C27A 1.374(14) . ?
C22A C23A 1.388(4) . ?
C23A C24A 1.389(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.395(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.364(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(11) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28 C33 1.385(6) . ?
C28 C29 1.387(5) . ?
C29 C30 1.419(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.356(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C41 1.356(4) . ?
C34 C35 1.493(4) . ?
C35 C40 1.398(4) . ?
C35 C36 1.399(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.495(4) . ?
C41 C48 1.498(4) . ?
C42 C43 1.390(5) . ?
C42 C47 1.399(4) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.385(5) . ?
C48 C49 1.396(5) . ?
C49 C50 1.384(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.438(4) . ?
C54 C56 1.443(4) . ?

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
C54 C1 C2 126.7(2) . . ?
C54 C1 C13 127.0(2) . . ?
C2 C1 C13 106.3(2) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 131.4(2) . . ?
C7 C2 C1 108.2(2) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C14 120.5(3) . . ?
C3 C4 C14 119.5(2) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 118.5(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 C8 130.6(2) . . ?
C2 C7 C8 108.5(2) . . ?
C9 C8 C13 120.5(2) . . ?
C9 C8 C7 130.4(2) . . ?
C13 C8 C7 109.0(2) . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C11 122.3(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 C34 118.4(2) . . ?
C12 C11 C34 122.1(2) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 C1 131.3(2) . . ?
C8 C13 C1 108.0(2) . . ?
C21 C14 C15 123.1(4) . . ?
C21A C14 C15 124.3(4) . . ?
C21 C14 C4 119.8(4) . . ?
C21A C14 C4 118.9(5) . . ?
C15 C14 C4 116.5(2) . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 C14 119.7(2) . . ?
C16 C15 C14 121.7(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C14 C21 C22 127.1(4) . . ?
C14 C21 C28 122.2(8) . . ?
C22 C21 C28 109.8(7) . . ?
C27 C22 C23 117.0(5) . . ?
C27 C22 C21 120.6(6) . . ?
C23 C22 C21 122.4(5) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C22 C27 C26 124.4(8) . . ?
C22 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C14 C21A C28 119.1(9) . . ?
C14 C21A C22A 117.4(4) . . ?
C28 C21A C22A 122.6(10) . . ?
C27A C22A C23A 118.2(5) . . ?
C27A C22A C21A 124.2(7) . . ?
C23A C22A C21A 117.4(6) . . ?
C22A C23A C24A 120.9(3) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C23A C24A C25A 118.8(3) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
C26A C25A C24A 120.8(3) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C27A 118.9(6) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A H26A 120.5 . . ?
C22A C27A C26A 122.0(8) . . ?
C22A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C33 C28 C29 120.0(4) . . ?
C33 C28 C21 115.6(5) . . ?
C29 C28 C21 124.3(6) . . ?
C33 C28 C21A 126.1(6) . . ?
C29 C28 C21A 113.9(6) . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.5(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C41 C34 C35 122.4(3) . . ?
C41 C34 C11 123.0(2) . . ?
C35 C34 C11 114.6(2) . . ?
C40 C35 C36 117.8(2) . . ?
C40 C35 C34 122.7(2) . . ?
C36 C35 C34 119.3(2) . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C34 C41 C42 122.0(2) . . ?
C34 C41 C48 122.5(3) . . ?
C42 C41 C48 115.5(2) . . ?
C43 C42 C47 118.5(3) . . ?
C43 C42 C41 121.6(3) . . ?
C47 C42 C41 119.9(3) . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 120.1(3) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C53 C48 C49 118.7(3) . . ?
C53 C48 C41 120.7(3) . . ?
C49 C48 C41 120.5(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C52 120.0(4) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C1 C54 C55 123.7(3) . . ?
C1 C54 C56 123.5(2) . . ?
C55 C54 C56 112.8(2) . . ?
N1 C55 C54 177.6(3) . . ?
N2 C56 C54 177.4(3) . . ?

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
C54 C1 C2 C3 1.9(4) . . . . ?
C13 C1 C2 C3 -179.0(2) . . . . ?
C54 C1 C2 C7 -179.5(2) . . . . ?
C13 C1 C2 C7 -0.4(3) . . . . ?
C7 C2 C3 C4 2.6(4) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C2 C3 C4 C5 -3.2(4) . . . . ?
C2 C3 C4 C14 177.1(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C14 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C2 -1.9(4) . . . . ?
C5 C6 C7 C8 178.3(2) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 -178.9(2) . . . . ?
C3 C2 C7 C8 179.8(2) . . . . ?
C1 C2 C7 C8 1.0(3) . . . . ?
C6 C7 C8 C9 -4.4(4) . . . . ?
C2 C7 C8 C9 175.8(3) . . . . ?
C6 C7 C8 C13 178.6(2) . . . . ?
C2 C7 C8 C13 -1.2(3) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C10 -176.5(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C9 C10 C11 C34 174.8(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C34 C11 C12 C13 -174.0(2) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C12 C13 C1 175.7(2) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C7 C8 C13 C12 177.7(2) . . . . ?
C9 C8 C13 C1 -176.4(2) . . . . ?
C7 C8 C13 C1 1.0(3) . . . . ?
C54 C1 C13 C12 2.4(4) . . . . ?
C2 C1 C13 C12 -176.6(2) . . . . ?
C54 C1 C13 C8 178.7(2) . . . . ?
C2 C1 C13 C8 -0.3(3) . . . . ?
C5 C4 C14 C21 66.3(6) . . . . ?
C3 C4 C14 C21 -114.0(6) . . . . ?
C5 C4 C14 C21A 51.1(7) . . . . ?
C3 C4 C14 C21A -129.2(6) . . . . ?
C5 C4 C14 C15 -122.4(3) . . . . ?
C3 C4 C14 C15 57.3(4) . . . . ?
C21 C14 C15 C20 -148.7(6) . . . . ?
C21A C14 C15 C20 -132.8(7) . . . . ?
C4 C14 C15 C20 40.4(4) . . . . ?
C21 C14 C15 C16 32.9(7) . . . . ?
C21A C14 C15 C16 48.8(7) . . . . ?
C4 C14 C15 C16 -138.0(3) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 C17 179.7(3) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C14 C15 C20 C19 -178.9(3) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C15 C14 C21 C22 16.6(11) . . . . ?
C4 C14 C21 C22 -172.8(6) . . . . ?
C15 C14 C21 C28 -175.8(5) . . . . ?
C4 C14 C21 C28 -5.2(10) . . . . ?
C14 C21 C22 C27 50.7(12) . . . . ?
C28 C21 C22 C27 -118.2(8) . . . . ?
C14 C21 C22 C23 -130.3(8) . . . . ?
C28 C21 C22 C23 60.8(9) . . . . ?
C27 C22 C23 C24 -1.7(10) . . . . ?
C21 C22 C23 C24 179.2(6) . . . . ?
C22 C23 C24 C25 3.0(10) . . . . ?
C23 C24 C25 C26 -4.3(10) . . . . ?
C24 C25 C26 C27 4.2(11) . . . . ?
C23 C22 C27 C26 1.7(12) . . . . ?
C21 C22 C27 C26 -179.2(7) . . . . ?
C25 C26 C27 C22 -3.0(12) . . . . ?
C15 C14 C21A C28 -162.9(6) . . . . ?
C4 C14 C21A C28 24.1(11) . . . . ?
C15 C14 C21A C22A 6.3(12) . . . . ?
C4 C14 C21A C22A -166.8(6) . . . . ?
C14 C21A C22A C27A 55.0(13) . . . . ?
C28 C21A C22A C27A -136.3(9) . . . . ?
C14 C21A C22A C23A -130.3(9) . . . . ?
C28 C21A C22A C23A 38.4(13) . . . . ?
C27A C22A C23A C24A -4.8(13) . . . . ?
C21A C22A C23A C24A -179.8(9) . . . . ?
C22A C23A C24A C25A 7.7(14) . . . . ?
C23A C24A C25A C26A -7.6(14) . . . . ?
C24A C25A C26A C27A 4.6(14) . . . . ?
C23A C22A C27A C26A 1.7(13) . . . . ?
C21A C22A C27A C26A 176.4(8) . . . . ?
C25A C26A C27A C22A -1.7(13) . . . . ?
C14 C21 C28 C33 66.8(9) . . . . ?
C22 C21 C28 C33 -123.7(6) . . . . ?
C14 C21 C28 C29 -118.0(8) . . . . ?
C22 C21 C28 C29 51.6(8) . . . . ?
C14 C21A C28 C33 40.9(12) . . . . ?
C22A C21A C28 C33 -127.7(8) . . . . ?
C14 C21A C28 C29 -137.3(8) . . . . ?
C22A C21A C28 C29 54.2(11) . . . . ?
C33 C28 C29 C30 -2.2(5) . . . . ?
C21 C28 C29 C30 -177.2(6) . . . . ?
C21A C28 C29 C30 176.1(7) . . . . ?
C28 C29 C30 C31 2.0(6) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C29 C28 C33 C32 1.0(5) . . . . ?
C21 C28 C33 C32 176.4(6) . . . . ?
C21A C28 C33 C32 -177.1(7) . . . . ?
C31 C32 C33 C28 0.6(6) . . . . ?
C10 C11 C34 C41 140.8(3) . . . . ?
C12 C11 C34 C41 -45.8(4) . . . . ?
C10 C11 C34 C35 -37.8(3) . . . . ?
C12 C11 C34 C35 135.6(3) . . . . ?
C41 C34 C35 C40 -49.7(4) . . . . ?
C11 C34 C35 C40 128.8(3) . . . . ?
C41 C34 C35 C36 135.7(3) . . . . ?
C11 C34 C35 C36 -45.8(3) . . . . ?
C40 C35 C36 C37 1.5(4) . . . . ?
C34 C35 C36 C37 176.4(2) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C35 0.2(4) . . . . ?
C36 C35 C40 C39 -1.2(4) . . . . ?
C34 C35 C40 C39 -175.8(3) . . . . ?
C35 C34 C41 C42 -10.6(4) . . . . ?
C11 C34 C41 C42 170.9(3) . . . . ?
C35 C34 C41 C48 167.5(3) . . . . ?
C11 C34 C41 C48 -10.9(4) . . . . ?
C34 C41 C42 C43 -53.2(4) . . . . ?
C48 C41 C42 C43 128.6(3) . . . . ?
C34 C41 C42 C47 126.9(3) . . . . ?
C48 C41 C42 C47 -51.4(4) . . . . ?
C47 C42 C43 C44 -1.1(5) . . . . ?
C41 C42 C43 C44 178.9(3) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 2.1(5) . . . . ?
C44 C45 C46 C47 -1.2(6) . . . . ?
C43 C42 C47 C46 2.0(5) . . . . ?
C41 C42 C47 C46 -178.1(3) . . . . ?
C45 C46 C47 C42 -0.8(6) . . . . ?
C34 C41 C48 C53 126.6(3) . . . . ?
C42 C41 C48 C53 -55.1(4) . . . . ?
C34 C41 C48 C49 -57.1(4) . . . . ?
C42 C41 C48 C49 121.1(3) . . . . ?
C53 C48 C49 C50 -0.9(4) . . . . ?
C41 C48 C49 C50 -177.2(3) . . . . ?
C48 C49 C50 C51 -1.4(5) . . . . ?
C49 C50 C51 C52 2.1(5) . . . . ?
C50 C51 C52 C53 -0.6(5) . . . . ?
C49 C48 C53 C52 2.3(4) . . . . ?
C41 C48 C53 C52 178.6(3) . . . . ?
C51 C52 C53 C48 -1.7(5) . . . . ?
C2 C1 C54 C55 1.8(4) . . . . ?
C13 C1 C54 C55 -177.0(2) . . . . ?
C2 C1 C54 C56 -177.6(2) . . . . ?
C13 C1 C54 C56 3.5(4) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.094



_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_h298
_database_code_depnum_ccdc_archive 'CCDC 1573522'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
2,6-bis(1,2,2-triphenylvinyl)anthracene-9,10-dione
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H44 O3'
_chemical_formula_weight         788.93

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5855(14)
_cell_length_b                   15.8549(10)
_cell_length_c                   11.8676(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.183(2)
_cell_angle_gamma                90
_cell_volume                     4246.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      66.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs, (Sheldick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15627
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         66.430
_diffrn_reflns_theta_full        66.430
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3723
_reflns_number_gt                3356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
 The THF was disordered into two positions with occupancy 
 ratio=50:50.Restraints in bond lengths and thermal parameters 
 were applied to the disordered atoms.
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+3.5007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3723
_refine_ls_number_parameters     298
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.86792(5) 0.26348(8) -0.01874(9) 0.0358(3) Uani 1 1 d . U . . .
C1 C 0.81446(7) 0.25672(9) -0.00988(12) 0.0263(3) Uani 1 1 d . U . . .
C2 C 0.77553(7) 0.22706(9) -0.10586(12) 0.0250(3) Uani 1 1 d . U . . .
C3 C 0.71418(7) 0.22186(9) -0.09713(12) 0.0251(3) Uani 1 1 d . U . . .
C4 C 0.67876(7) 0.19750(9) -0.19022(12) 0.0264(3) Uani 1 1 d . U . . .
H4 H 0.6370 0.1953 -0.1840 0.032 Uiso 1 1 calc R U . . .
C5 C 0.70341(7) 0.17625(9) -0.29219(12) 0.0265(3) Uani 1 1 d . U . . .
C6 C 0.76488(7) 0.18136(10) -0.29935(13) 0.0295(4) Uani 1 1 d . U . . .
H6 H 0.7826 0.1677 -0.3683 0.035 Uiso 1 1 calc R U . . .
C7 C 0.80053(7) 0.20613(10) -0.20731(12) 0.0287(3) Uani 1 1 d . U . . .
H7 H 0.8423 0.2088 -0.2138 0.034 Uiso 1 1 calc R U . . .
C8 C 0.66345(7) 0.15247(10) -0.39092(12) 0.0276(3) Uani 1 1 d . U . . .
C9 C 0.60918(7) 0.20646(10) -0.40615(12) 0.0289(3) Uani 1 1 d . U . . .
C10 C 0.55297(7) 0.17093(11) -0.42070(13) 0.0341(4) Uani 1 1 d . U . . .
H10 H 0.5488 0.1113 -0.4218 0.041 Uiso 1 1 calc R U . . .
C11 C 0.50324(8) 0.22106(13) -0.43348(15) 0.0434(4) Uani 1 1 d . U . . .
H11 H 0.4652 0.1959 -0.4431 0.052 Uiso 1 1 calc R U . . .
C12 C 0.50875(9) 0.30786(14) -0.43229(18) 0.0537(5) Uani 1 1 d . U . . .
H12 H 0.4745 0.3424 -0.4411 0.064 Uiso 1 1 calc R U . . .
C13 C 0.56437(10) 0.34470(13) -0.41828(19) 0.0551(5) Uani 1 1 d . U . . .
H13 H 0.5683 0.4044 -0.4179 0.066 Uiso 1 1 calc R U . . .
C14 C 0.61441(8) 0.29382(11) -0.40481(15) 0.0405(4) Uani 1 1 d . U . . .
H14 H 0.6524 0.3190 -0.3946 0.049 Uiso 1 1 calc R U . . .
C15 C 0.67546(7) 0.08801(10) -0.46085(12) 0.0276(3) Uani 1 1 d . U . . .
C16 C 0.63918(7) 0.07202(10) -0.56721(12) 0.0283(3) Uani 1 1 d . U . . .
C17 C 0.62891(8) 0.13624(11) -0.64567(13) 0.0340(4) Uani 1 1 d . U . . .
H17 H 0.6443 0.1910 -0.6308 0.041 Uiso 1 1 calc R U . . .
C18 C 0.59633(8) 0.12109(11) -0.74570(13) 0.0350(4) Uani 1 1 d . U . . .
H18 H 0.5901 0.1651 -0.7991 0.042 Uiso 1 1 calc R U . . .
C19 C 0.57323(7) 0.04199(11) -0.76687(13) 0.0313(4) Uani 1 1 d . U . . .
H19 H 0.5507 0.0316 -0.8346 0.038 Uiso 1 1 calc R U . . .
C20 C 0.58286(7) -0.02218(10) -0.68967(13) 0.0312(4) Uani 1 1 d . U . . .
H20 H 0.5664 -0.0764 -0.7043 0.037 Uiso 1 1 calc R U . . .
C21 C 0.61640(7) -0.00805(10) -0.59070(13) 0.0297(4) Uani 1 1 d . U . . .
H21 H 0.6238 -0.0530 -0.5391 0.036 Uiso 1 1 calc R U . . .
C22 C 0.72693(7) 0.03025(10) -0.44111(12) 0.0285(3) Uani 1 1 d . U . . .
C23 C 0.76811(8) 0.02187(12) -0.52505(14) 0.0372(4) Uani 1 1 d . U . . .
H23 H 0.7614 0.0498 -0.5952 0.045 Uiso 1 1 calc R U . . .
C24 C 0.81872(8) -0.02655(13) -0.50763(16) 0.0444(5) Uani 1 1 d . U . . .
H24 H 0.8471 -0.0300 -0.5646 0.053 Uiso 1 1 calc R U . . .
C25 C 0.82790(8) -0.06975(12) -0.40748(16) 0.0431(4) Uani 1 1 d . U . . .
H25 H 0.8629 -0.1021 -0.3944 0.052 Uiso 1 1 calc R U . . .
C26 C 0.78606(8) -0.06560(12) -0.32710(15) 0.0410(4) Uani 1 1 d . U . . .
H26 H 0.7915 -0.0974 -0.2597 0.049 Uiso 1 1 calc R U . . .
C27 C 0.73590(8) -0.01576(10) -0.34239(13) 0.0326(4) Uani 1 1 d . U . . .
H27 H 0.7076 -0.0131 -0.2852 0.039 Uiso 1 1 calc R U . . .
O1S O 0.4810(2) 0.5216(4) 0.6952(6) 0.145(2) Uani 0.5 1 d D U P A -1
C1S C 0.5364(3) 0.5542(4) 0.6733(7) 0.092(2) Uani 0.5 1 d D U P A -1
H1S1 H 0.5417 0.5561 0.5909 0.110 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.5677 0.5176 0.7076 0.110 Uiso 0.5 1 calc R U P A -1
C2S C 0.5415(3) 0.6378(4) 0.7195(7) 0.0869(19) Uani 0.5 1 d D U P A -1
H2S1 H 0.5576 0.6775 0.6640 0.104 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.5675 0.6382 0.7886 0.104 Uiso 0.5 1 calc R U P A -1
C3S C 0.4796(3) 0.6604(3) 0.7459(7) 0.084(2) Uani 0.5 1 d D U P A -1
H3S1 H 0.4786 0.6944 0.8158 0.100 Uiso 0.5 1 calc R U P A -1
H3S2 H 0.4601 0.6925 0.6833 0.100 Uiso 0.5 1 calc R U P A -1
C4S C 0.4512(3) 0.5793(5) 0.7604(9) 0.113(2) Uani 0.5 1 d D U P A -1
H4S1 H 0.4535 0.5623 0.8407 0.135 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.4089 0.5824 0.7354 0.135 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2206(19) . ?
C1 C3 1.486(2) 7_655 ?
C1 C2 1.4884(19) . ?
C2 C7 1.389(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.394(2) . ?
C3 C1 1.486(2) 7_655 ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 C8 1.4996(19) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C15 1.351(2) . ?
C8 C9 1.500(2) . ?
C9 C14 1.390(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.491(2) . ?
C15 C16 1.5001(19) . ?
C16 C17 1.393(2) . ?
C16 C21 1.394(2) . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.388(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O1S C4S 1.389(6) . ?
O1S C1S 1.389(6) . ?
C1S C2S 1.438(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.488(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.450(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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
O1 C1 C3 121.18(13) . 7_655 ?
O1 C1 C2 121.28(14) . . ?
C3 C1 C2 117.55(13) 7_655 . ?
C7 C2 C3 119.17(13) . . ?
C7 C2 C1 119.41(14) . . ?
C3 C2 C1 121.40(14) . . ?
C4 C3 C2 119.94(14) . . ?
C4 C3 C1 119.03(14) . 7_655 ?
C2 C3 C1 121.03(13) . 7_655 ?
C5 C4 C3 121.29(14) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.05(13) . . ?
C4 C5 C8 119.41(14) . . ?
C6 C5 C8 122.49(14) . . ?
C7 C6 C5 121.10(14) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.44(14) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C15 C8 C5 122.78(14) . . ?
C15 C8 C9 122.68(13) . . ?
C5 C8 C9 114.54(13) . . ?
C14 C9 C10 118.73(15) . . ?
C14 C9 C8 119.90(14) . . ?
C10 C9 C8 121.36(15) . . ?
C11 C10 C9 120.98(17) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.00(18) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.04(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.75(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.51(18) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C8 C15 C22 122.80(13) . . ?
C8 C15 C16 121.93(14) . . ?
C22 C15 C16 115.21(13) . . ?
C17 C16 C21 118.76(14) . . ?
C17 C16 C15 120.70(14) . . ?
C21 C16 C15 120.52(14) . . ?
C16 C17 C18 120.83(15) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.75(15) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.05(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.56(15) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.02(14) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 118.21(15) . . ?
C27 C22 C15 122.89(14) . . ?
C23 C22 C15 118.90(14) . . ?
C24 C23 C22 120.99(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.94(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.40(17) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.19(17) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.12(16) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C4S O1S C1S 108.6(6) . . ?
O1S C1S C2S 109.3(5) . . ?
O1S C1S H1S1 109.8 . . ?
C2S C1S H1S1 109.8 . . ?
O1S C1S H1S2 109.8 . . ?
C2S C1S H1S2 109.8 . . ?
H1S1 C1S H1S2 108.3 . . ?
C1S C2S C3S 103.9(4) . . ?
C1S C2S H2S1 111.0 . . ?
C3S C2S H2S1 111.0 . . ?
C1S C2S H2S2 111.0 . . ?
C3S C2S H2S2 111.0 . . ?
H2S1 C2S H2S2 109.0 . . ?
C4S C3S C2S 103.6(4) . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C4S C3S 107.0(5) . . ?
O1S C4S H4S1 110.3 . . ?
C3S C4S H4S1 110.3 . . ?
O1S C4S H4S2 110.3 . . ?
C3S C4S H4S2 110.3 . . ?
H4S1 C4S H4S2 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
O1 C1 C2 C7 0.4(2) . . . . ?
C3 C1 C2 C7 -179.81(13) 7_655 . . . ?
O1 C1 C2 C3 -177.90(14) . . . . ?
C3 C1 C2 C3 1.9(2) 7_655 . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C4 177.09(13) . . . . ?
C7 C2 C3 C1 179.74(14) . . . 7_655 ?
C1 C2 C3 C1 -1.9(2) . . . 7_655 ?
C2 C3 C4 C5 1.4(2) . . . . ?
C1 C3 C4 C5 -179.57(14) 7_655 . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 C8 -178.49(14) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C8 C5 C6 C7 177.96(14) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C3 C2 C7 C6 0.8(2) . . . . ?
C1 C2 C7 C6 -177.57(14) . . . . ?
C4 C5 C8 C15 -138.38(16) . . . . ?
C6 C5 C8 C15 44.3(2) . . . . ?
C4 C5 C8 C9 41.97(19) . . . . ?
C6 C5 C8 C9 -135.37(15) . . . . ?
C15 C8 C9 C14 -130.40(17) . . . . ?
C5 C8 C9 C14 49.3(2) . . . . ?
C15 C8 C9 C10 50.2(2) . . . . ?
C5 C8 C9 C10 -130.12(15) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C8 C9 C10 C11 179.32(15) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C8 C9 C14 C13 -179.68(16) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C5 C8 C15 C22 5.1(2) . . . . ?
C9 C8 C15 C22 -175.30(14) . . . . ?
C5 C8 C15 C16 -172.11(14) . . . . ?
C9 C8 C15 C16 7.5(2) . . . . ?
C8 C15 C16 C17 52.5(2) . . . . ?
C22 C15 C16 C17 -124.91(17) . . . . ?
C8 C15 C16 C21 -129.22(17) . . . . ?
C22 C15 C16 C21 53.4(2) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C15 C16 C17 C18 178.56(16) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C20 C21 C16 1.9(2) . . . . ?
C17 C16 C21 C20 -1.6(2) . . . . ?
C15 C16 C21 C20 -179.92(14) . . . . ?
C8 C15 C22 C27 56.6(2) . . . . ?
C16 C15 C22 C27 -126.08(16) . . . . ?
C8 C15 C22 C23 -123.31(17) . . . . ?
C16 C15 C22 C23 54.05(19) . . . . ?
C27 C22 C23 C24 -4.3(2) . . . . ?
C15 C22 C23 C24 175.59(15) . . . . ?
C22 C23 C24 C25 2.3(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C27 -2.9(3) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C23 C22 C27 C26 2.7(2) . . . . ?
C15 C22 C27 C26 -177.15(15) . . . . ?
C4S O1S C1S C2S -3.7(9) . . . . ?
O1S C1S C2S C3S -13.5(8) . . . . ?
C1S C2S C3S C4S 24.6(8) . . . . ?
C1S O1S C4S C3S 20.0(10) . . . . ?
C2S C3S C4S O1S -27.6(10) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.043



_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_H297
_database_code_depnum_ccdc_archive 'CCDC 1573520'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2-(bis(4-(1,2,2-triphenylvinyl)phenyl)methylene)malononitrile '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H38 N2'
_chemical_formula_weight         738.88

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.0044(3)
_cell_length_b                   12.8632(3)
_cell_length_c                   22.7228(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2880(10)
_cell_angle_gamma                90
_cell_volume                     4090.05(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      74.49

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20720
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.894
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_full        66.581
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3616
_reflns_number_gt                3350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+2.8702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3616
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.64098(11) 0.71762(11) 0.78810(6) 0.0517(4) Uani 1 1 d . . . . .
C1 C 0.5000 0.49608(13) 0.7500 0.0232(3) Uani 1 2 d S T P . .
C2 C 0.42732(8) 0.43715(9) 0.71496(5) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.39074(8) 0.34370(9) 0.73631(5) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.4138 0.3177 0.7733 0.029 Uiso 1 1 calc R U . . .
C4 C 0.32182(8) 0.28885(9) 0.70445(5) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.2980 0.2257 0.7199 0.030 Uiso 1 1 calc R U . . .
C5 C 0.28632(8) 0.32479(9) 0.64969(5) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.32522(8) 0.41606(9) 0.62735(5) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.3038 0.4405 0.5896 0.028 Uiso 1 1 calc R U . . .
C7 C 0.39437(8) 0.47141(9) 0.65924(5) 0.0232(3) Uani 1 1 d . . . . .
H7 H 0.4198 0.5333 0.6432 0.028 Uiso 1 1 calc R U . . .
C8 C 0.20942(8) 0.26462(9) 0.61746(5) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.22575(8) 0.14981(9) 0.61598(5) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.15490(9) 0.07966(10) 0.63070(5) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.0930 0.1046 0.6389 0.029 Uiso 1 1 calc R U . . .
C11 C 0.17346(9) -0.02578(10) 0.63361(6) 0.0287(3) Uani 1 1 d . . . . .
H11 H 0.1241 -0.0726 0.6435 0.034 Uiso 1 1 calc R U . . .
C12 C 0.26348(10) -0.06362(10) 0.62226(6) 0.0321(3) Uani 1 1 d . . . . .
H12 H 0.2764 -0.1360 0.6250 0.038 Uiso 1 1 calc R U . . .
C13 C 0.33441(9) 0.00492(11) 0.60695(6) 0.0338(3) Uani 1 1 d . . . . .
H13 H 0.3960 -0.0206 0.5984 0.041 Uiso 1 1 calc R U . . .
C14 C 0.31600(9) 0.11099(10) 0.60397(6) 0.0291(3) Uani 1 1 d . . . . .
H14 H 0.3653 0.1575 0.5937 0.035 Uiso 1 1 calc R U . . .
C15 C 0.12935(8) 0.31157(9) 0.59568(5) 0.0221(3) Uani 1 1 d . . . . .
C16 C 0.05237(8) 0.25383(9) 0.56188(5) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.07081(9) 0.19431(9) 0.51222(5) 0.0254(3) Uani 1 1 d . . . . .
H17 H 0.1335 0.1925 0.4977 0.031 Uiso 1 1 calc R U . . .
C18 C -0.00203(9) 0.13776(10) 0.48398(6) 0.0285(3) Uani 1 1 d . . . . .
H18 H 0.0110 0.0978 0.4501 0.034 Uiso 1 1 calc R U . . .
C19 C -0.09368(9) 0.13927(10) 0.50503(6) 0.0299(3) Uani 1 1 d . . . . .
H19 H -0.1430 0.0993 0.4861 0.036 Uiso 1 1 calc R U . . .
C20 C -0.11293(9) 0.19930(9) 0.55379(6) 0.0272(3) Uani 1 1 d . . . . .
H20 H -0.1757 0.2009 0.5682 0.033 Uiso 1 1 calc R U . . .
C21 C -0.04070(8) 0.25694(9) 0.58149(5) 0.0239(3) Uani 1 1 d . . . . .
H21 H -0.0547 0.2992 0.6143 0.029 Uiso 1 1 calc R U . . .
C22 C 0.10996(8) 0.42417(9) 0.60672(5) 0.0224(3) Uani 1 1 d . . . . .
C23 C 0.09544(9) 0.49180(10) 0.55930(6) 0.0263(3) Uani 1 1 d . . . . .
H23 H 0.0961 0.4656 0.5202 0.032 Uiso 1 1 calc R U . . .
C24 C 0.08006(9) 0.59696(10) 0.56863(6) 0.0328(3) Uani 1 1 d . . . . .
H24 H 0.0716 0.6428 0.5360 0.039 Uiso 1 1 calc R U . . .
C25 C 0.07711(10) 0.63509(10) 0.62555(7) 0.0379(3) Uani 1 1 d . . . . .
H25 H 0.0669 0.7071 0.6320 0.045 Uiso 1 1 calc R U . . .
C26 C 0.08904(10) 0.56813(11) 0.67304(6) 0.0367(3) Uani 1 1 d . . . . .
H26 H 0.0859 0.5942 0.7120 0.044 Uiso 1 1 calc R U . . .
C27 C 0.10559(9) 0.46326(10) 0.66379(6) 0.0287(3) Uani 1 1 d . . . . .
H27 H 0.1140 0.4178 0.6965 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5000 0.60162(14) 0.7500 0.0273(4) Uani 1 2 d S T P . .
C29 C 0.57933(11) 0.66434(11) 0.77239(6) 0.0363(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C29 1.1479(19) . ?
C1 C28 1.358(3) . ?
C1 C2 1.4764(15) 2_656 ?
C1 C2 1.4764(15) . ?
C2 C3 1.4009(17) . ?
C2 C7 1.4013(17) . ?
C3 C4 1.3776(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4000(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3981(17) . ?
C5 C8 1.4940(17) . ?
C6 C7 1.3834(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C15 1.3500(16) . ?
C8 C9 1.4951(16) . ?
C9 C10 1.3918(17) . ?
C9 C14 1.3960(17) . ?
C10 C11 1.3821(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3852(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3898(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.4959(16) . ?
C15 C22 1.4967(16) . ?
C16 C21 1.3948(17) . ?
C16 C17 1.3962(17) . ?
C17 C18 1.3890(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3875(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3858(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3851(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3934(17) . ?
C22 C27 1.3945(18) . ?
C23 C24 1.3873(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3861(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.4488(18) . ?
C28 C29 1.4488(18) 2_656 ?

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
C28 C1 C2 120.89(7) . 2_656 ?
C28 C1 C2 120.89(7) . . ?
C2 C1 C2 118.21(15) 2_656 . ?
C3 C2 C7 118.10(11) . . ?
C3 C2 C1 120.50(11) . . ?
C7 C2 C1 121.39(11) . . ?
C4 C3 C2 121.05(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.96(11) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.05(11) . . ?
C6 C5 C8 122.73(11) . . ?
C4 C5 C8 119.21(11) . . ?
C7 C6 C5 121.12(11) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.65(11) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C15 C8 C5 121.32(11) . . ?
C15 C8 C9 124.00(11) . . ?
C5 C8 C9 114.51(10) . . ?
C10 C9 C14 118.35(11) . . ?
C10 C9 C8 121.59(11) . . ?
C14 C9 C8 119.88(11) . . ?
C11 C10 C9 120.88(11) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.45(12) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.41(12) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.30(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.62(12) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C8 C15 C16 122.49(11) . . ?
C8 C15 C22 121.67(11) . . ?
C16 C15 C22 115.76(10) . . ?
C21 C16 C17 118.64(11) . . ?
C21 C16 C15 119.02(11) . . ?
C17 C16 C15 122.31(11) . . ?
C18 C17 C16 120.29(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.39(12) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.71(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.99(12) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.94(11) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.91(11) . . ?
C23 C22 C15 119.76(11) . . ?
C27 C22 C15 121.32(11) . . ?
C24 C23 C22 120.63(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.88(13) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.99(12) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.18(13) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.37(12) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C1 C28 C29 123.84(8) . . ?
C1 C28 C29 123.84(8) . 2_656 ?
C29 C28 C29 112.33(17) . 2_656 ?
N1 C29 C28 176.65(17) . . ?

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
C28 C1 C2 C3 -143.90(9) . . . . ?
C2 C1 C2 C3 36.10(9) 2_656 . . . ?
C28 C1 C2 C7 37.40(12) . . . . ?
C2 C1 C2 C7 -142.60(12) 2_656 . . . ?
C7 C2 C3 C4 -2.30(18) . . . . ?
C1 C2 C3 C4 178.96(11) . . . . ?
C2 C3 C4 C5 0.09(19) . . . . ?
C3 C4 C5 C6 2.18(18) . . . . ?
C3 C4 C5 C8 -178.11(11) . . . . ?
C4 C5 C6 C7 -2.26(17) . . . . ?
C8 C5 C6 C7 178.05(11) . . . . ?
C5 C6 C7 C2 0.05(18) . . . . ?
C3 C2 C7 C6 2.22(17) . . . . ?
C1 C2 C7 C6 -179.05(10) . . . . ?
C6 C5 C8 C15 -50.23(17) . . . . ?
C4 C5 C8 C15 130.08(13) . . . . ?
C6 C5 C8 C9 134.33(12) . . . . ?
C4 C5 C8 C9 -45.36(15) . . . . ?
C15 C8 C9 C10 -44.39(17) . . . . ?
C5 C8 C9 C10 130.91(12) . . . . ?
C15 C8 C9 C14 140.54(13) . . . . ?
C5 C8 C9 C14 -44.16(15) . . . . ?
C14 C9 C10 C11 0.28(18) . . . . ?
C8 C9 C10 C11 -174.87(11) . . . . ?
C9 C10 C11 C12 0.42(19) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C12 C13 C14 C9 -0.4(2) . . . . ?
C10 C9 C14 C13 -0.29(19) . . . . ?
C8 C9 C14 C13 174.94(12) . . . . ?
C5 C8 C15 C16 178.36(11) . . . . ?
C9 C8 C15 C16 -6.64(18) . . . . ?
C5 C8 C15 C22 -4.89(18) . . . . ?
C9 C8 C15 C22 170.11(11) . . . . ?
C8 C15 C16 C21 123.61(13) . . . . ?
C22 C15 C16 C21 -53.32(15) . . . . ?
C8 C15 C16 C17 -54.52(17) . . . . ?
C22 C15 C16 C17 128.56(12) . . . . ?
C21 C16 C17 C18 -1.42(17) . . . . ?
C15 C16 C17 C18 176.71(11) . . . . ?
C16 C17 C18 C19 -0.42(18) . . . . ?
C17 C18 C19 C20 1.34(19) . . . . ?
C18 C19 C20 C21 -0.39(19) . . . . ?
C19 C20 C21 C16 -1.48(18) . . . . ?
C17 C16 C21 C20 2.37(17) . . . . ?
C15 C16 C21 C20 -175.82(11) . . . . ?
C8 C15 C22 C23 122.36(13) . . . . ?
C16 C15 C22 C23 -60.68(15) . . . . ?
C8 C15 C22 C27 -57.95(16) . . . . ?
C16 C15 C22 C27 119.01(12) . . . . ?
C27 C22 C23 C24 2.14(18) . . . . ?
C15 C22 C23 C24 -178.16(11) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C25 C26 C27 C22 -0.3(2) . . . . ?
C23 C22 C27 C26 -1.33(18) . . . . ?
C15 C22 C27 C26 178.97(12) . . . . ?
C2 C1 C28 C29 13.90(8) 2_656 . . . ?
C2 C1 C28 C29 -166.09(8) . . . . ?
C2 C1 C28 C29 -166.10(8) 2_656 . . 2_656 ?
C2 C1 C28 C29 13.91(8) . . . 2_656 ?

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035



_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_H303
_database_code_depnum_ccdc_archive 'CCDC 1573523'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        bis(4-(1,2,2-triphenylvinyl)phenyl)methanone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H38 O'
_chemical_formula_weight         690.83

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'
O O 0.0492 0.0322 '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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7918(4)
_cell_length_b                   10.8195(4)
_cell_length_c                   17.2771(6)
_cell_angle_alpha                76.3590(10)
_cell_angle_beta                 81.0290(10)
_cell_angle_gamma                74.8090(10)
_cell_volume                     1882.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      74.78

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32282
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         74.887
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7646
_reflns_number_gt                6926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+0.8980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7646
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.92281(10) 0.47684(10) 0.25290(6) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.82341(13) 0.43962(13) 0.25829(8) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.72019(13) 0.51582(13) 0.20487(7) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.63338(14) 0.45687(13) 0.18451(8) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.6332 0.3684 0.2088 0.024 Uiso 1 1 calc R U . . .
C4 C 0.54647(14) 0.52647(13) 0.12874(8) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.4875 0.4848 0.1156 0.024 Uiso 1 1 calc R U . . .
C5 C 0.54475(13) 0.65683(13) 0.09173(7) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.63070(13) 0.71621(13) 0.11388(7) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.6297 0.8052 0.0906 0.022 Uiso 1 1 calc R U . . .
C7 C 0.71730(13) 0.64701(13) 0.16924(8) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.7753 0.6890 0.1832 0.022 Uiso 1 1 calc R U . . .
C8 C 0.44979(13) 0.72791(13) 0.03273(8) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.31803(14) 0.70288(13) 0.05744(8) 0.0199(3) Uani 1 1 d . . . . .
C10 C 0.25268(14) 0.66878(14) 0.00503(9) 0.0249(3) Uani 1 1 d . . . . .
H10 H 0.2913 0.6640 -0.0478 0.030 Uiso 1 1 calc R U . . .
C11 C 0.13200(16) 0.64168(16) 0.02893(12) 0.0363(4) Uani 1 1 d . . . . .
H11 H 0.0885 0.6194 -0.0077 0.044 Uiso 1 1 calc R U . . .
C12 C 0.07521(16) 0.64699(18) 0.10555(13) 0.0433(5) Uani 1 1 d . . . . .
H12 H -0.0072 0.6281 0.1219 0.052 Uiso 1 1 calc R U . . .
C13 C 0.13837(18) 0.67982(18) 0.15841(11) 0.0415(5) Uani 1 1 d . . . . .
H13 H 0.0991 0.6835 0.2113 0.050 Uiso 1 1 calc R U . . .
C14 C 0.25953(16) 0.70776(15) 0.13497(9) 0.0292(3) Uani 1 1 d . . . . .
H14 H 0.3023 0.7302 0.1719 0.035 Uiso 1 1 calc R U . . .
C15 C 0.47901(13) 0.80630(12) -0.03836(7) 0.0170(3) Uani 1 1 d . . . . .
C16 C 0.37348(13) 0.88493(12) -0.08901(8) 0.0173(3) Uani 1 1 d . . . . .
C17 C 0.38029(14) 0.87242(13) -0.16841(8) 0.0203(3) Uani 1 1 d . . . . .
H17 H 0.4569 0.8232 -0.1922 0.024 Uiso 1 1 calc R U . . .
C18 C 0.27546(15) 0.93167(15) -0.21275(8) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.2791 0.9191 -0.2657 0.030 Uiso 1 1 calc R U . . .
C19 C 0.16540(15) 1.00924(15) -0.17978(9) 0.0277(3) Uani 1 1 d . . . . .
H19 H 0.0936 1.0490 -0.2100 0.033 Uiso 1 1 calc R U . . .
C20 C 0.16073(15) 1.02842(14) -0.10238(9) 0.0252(3) Uani 1 1 d . . . . .
H20 H 0.0871 1.0843 -0.0805 0.030 Uiso 1 1 calc R U . . .
C21 C 0.26373(14) 0.96596(13) -0.05713(8) 0.0216(3) Uani 1 1 d . . . . .
H21 H 0.2595 0.9784 -0.0041 0.026 Uiso 1 1 calc R U . . .
C22 C 0.61249(13) 0.81486(13) -0.07299(7) 0.0182(3) Uani 1 1 d . . . . .
C23 C 0.63735(15) 0.93530(14) -0.11410(9) 0.0242(3) Uani 1 1 d . . . . .
H23 H 0.5686 1.0114 -0.1198 0.029 Uiso 1 1 calc R U . . .
C24 C 0.76184(16) 0.94479(16) -0.14665(9) 0.0295(3) Uani 1 1 d . . . . .
H24 H 0.7776 1.0273 -0.1738 0.035 Uiso 1 1 calc R U . . .
C25 C 0.86290(15) 0.83416(17) -0.13950(9) 0.0290(3) Uani 1 1 d . . . . .
H25 H 0.9483 0.8411 -0.1599 0.035 Uiso 1 1 calc R U . . .
C26 C 0.83832(15) 0.71324(16) -0.10230(9) 0.0274(3) Uani 1 1 d . . . . .
H26 H 0.9065 0.6367 -0.0994 0.033 Uiso 1 1 calc R U . . .
C27 C 0.71430(14) 0.70372(14) -0.06935(8) 0.0218(3) Uani 1 1 d . . . . .
H27 H 0.6986 0.6205 -0.0440 0.026 Uiso 1 1 calc R U . . .
C28 C 0.80828(13) 0.31610(13) 0.31574(7) 0.0178(3) Uani 1 1 d . . . . .
C29 C 0.69125(14) 0.29932(14) 0.35912(8) 0.0204(3) Uani 1 1 d . . . . .
H29 H 0.6154 0.3672 0.3509 0.025 Uiso 1 1 calc R U . . .
C30 C 0.68490(13) 0.18371(14) 0.41443(8) 0.0193(3) Uani 1 1 d . . . . .
H30 H 0.6051 0.1746 0.4445 0.023 Uiso 1 1 calc R U . . .
C31 C 0.79469(13) 0.08077(13) 0.42629(7) 0.0166(3) Uani 1 1 d . . . . .
C32 C 0.91084(13) 0.09758(13) 0.38122(8) 0.0183(3) Uani 1 1 d . . . . .
H32 H 0.9858 0.0279 0.3870 0.022 Uiso 1 1 calc R U . . .
C33 C 0.91832(13) 0.21443(13) 0.32815(8) 0.0182(3) Uani 1 1 d . . . . .
H33 H 0.9990 0.2253 0.3000 0.022 Uiso 1 1 calc R U . . .
C34 C 0.78893(13) -0.04666(13) 0.48180(8) 0.0168(3) Uani 1 1 d . . . . .
C35 C 0.86523(13) -0.16382(13) 0.44965(7) 0.0169(3) Uani 1 1 d . . . . .
C36 C 0.83784(14) -0.18562(14) 0.37848(8) 0.0219(3) Uani 1 1 d . . . . .
H36 H 0.7709 -0.1249 0.3502 0.026 Uiso 1 1 calc R U . . .
C37 C 0.90662(16) -0.29433(15) 0.34830(8) 0.0261(3) Uani 1 1 d . . . . .
H37 H 0.8850 -0.3089 0.3005 0.031 Uiso 1 1 calc R U . . .
C38 C 1.00708(15) -0.38220(14) 0.38778(9) 0.0257(3) Uani 1 1 d . . . . .
H38 H 1.0546 -0.4567 0.3671 0.031 Uiso 1 1 calc R U . . .
C39 C 1.03721(14) -0.35990(14) 0.45765(9) 0.0246(3) Uani 1 1 d . . . . .
H39 H 1.1072 -0.4184 0.4843 0.029 Uiso 1 1 calc R U . . .
C40 C 0.96601(14) -0.25279(14) 0.48905(8) 0.0203(3) Uani 1 1 d . . . . .
H40 H 0.9861 -0.2400 0.5378 0.024 Uiso 1 1 calc R U . . .
C41 C 0.72098(13) -0.05927(13) 0.55518(8) 0.0172(3) Uani 1 1 d . . . . .
C42 C 0.70249(13) -0.18998(13) 0.60110(8) 0.0170(3) Uani 1 1 d . . . . .
C43 C 0.66373(13) -0.27386(14) 0.56420(8) 0.0197(3) Uani 1 1 d . . . . .
H43 H 0.6482 -0.2473 0.5094 0.024 Uiso 1 1 calc R U . . .
C44 C 0.64774(14) -0.39547(14) 0.60684(9) 0.0224(3) Uani 1 1 d . . . . .
H44 H 0.6219 -0.4519 0.5811 0.027 Uiso 1 1 calc R U . . .
C45 C 0.66945(15) -0.43471(14) 0.68710(9) 0.0241(3) Uani 1 1 d . . . . .
H45 H 0.6587 -0.5181 0.7162 0.029 Uiso 1 1 calc R U . . .
C46 C 0.70672(15) -0.35249(14) 0.72477(8) 0.0238(3) Uani 1 1 d . . . . .
H46 H 0.7220 -0.3797 0.7796 0.029 Uiso 1 1 calc R U . . .
C47 C 0.72173(14) -0.23002(14) 0.68228(8) 0.0202(3) Uani 1 1 d . . . . .
H47 H 0.7453 -0.1731 0.7087 0.024 Uiso 1 1 calc R U . . .
C48 C 0.66420(13) 0.05140(13) 0.59746(8) 0.0179(3) Uani 1 1 d . . . . .
C49 C 0.54087(14) 0.06328(15) 0.63917(9) 0.0238(3) Uani 1 1 d . . . . .
H49 H 0.4913 0.0030 0.6382 0.029 Uiso 1 1 calc R U . . .
C50 C 0.49027(15) 0.16191(16) 0.68179(10) 0.0283(3) Uani 1 1 d . . . . .
H50 H 0.4062 0.1691 0.7094 0.034 Uiso 1 1 calc R U . . .
C51 C 0.56162(16) 0.25032(15) 0.68442(9) 0.0276(3) Uani 1 1 d . . . . .
H51 H 0.5267 0.3180 0.7136 0.033 Uiso 1 1 calc R U . . .
C52 C 0.68462(15) 0.23877(14) 0.64394(9) 0.0243(3) Uani 1 1 d . . . . .
H52 H 0.7343 0.2984 0.6459 0.029 Uiso 1 1 calc R U . . .
C53 C 0.73521(14) 0.14075(13) 0.60072(8) 0.0197(3) Uani 1 1 d . . . . .
H53 H 0.8192 0.1343 0.5730 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2245(17) . ?
C1 C28 1.4953(18) . ?
C1 C2 1.5009(18) . ?
C2 C3 1.3891(19) . ?
C2 C7 1.4019(19) . ?
C3 C4 1.3944(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4012(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3995(19) . ?
C5 C8 1.4912(17) . ?
C6 C7 1.3868(19) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C15 1.3621(18) . ?
C8 C9 1.4951(19) . ?
C9 C10 1.395(2) . ?
C9 C14 1.396(2) . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.4889(19) . ?
C15 C16 1.4962(17) . ?
C16 C21 1.398(2) . ?
C16 C17 1.3987(18) . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.397(2) . ?
C22 C23 1.4006(19) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.3964(19) . ?
C28 C29 1.3967(19) . ?
C29 C30 1.3939(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.4009(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.3997(19) . ?
C31 C34 1.4924(17) . ?
C32 C33 1.3889(19) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C41 1.3582(19) . ?
C34 C35 1.4953(18) . ?
C35 C36 1.3934(18) . ?
C35 C40 1.3950(19) . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C48 1.4936(18) . ?
C41 C42 1.4962(18) . ?
C42 C47 1.3982(18) . ?
C42 C43 1.4000(19) . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.3973(19) . ?
C48 C49 1.401(2) . ?
C49 C50 1.385(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?

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
O1 C1 C28 119.68(12) . . ?
O1 C1 C2 119.57(12) . . ?
C28 C1 C2 120.71(12) . . ?
C3 C2 C7 118.74(12) . . ?
C3 C2 C1 121.60(12) . . ?
C7 C2 C1 119.46(12) . . ?
C2 C3 C4 120.53(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 121.04(13) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.01(12) . . ?
C6 C5 C8 122.65(12) . . ?
C4 C5 C8 119.32(12) . . ?
C7 C6 C5 120.97(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.69(12) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C15 C8 C5 124.02(12) . . ?
C15 C8 C9 122.15(12) . . ?
C5 C8 C9 113.82(11) . . ?
C10 C9 C14 118.26(14) . . ?
C10 C9 C8 121.12(13) . . ?
C14 C9 C8 120.57(13) . . ?
C11 C10 C9 121.01(15) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.19(18) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.75(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.58(16) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.21(17) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C8 C15 C22 124.33(12) . . ?
C8 C15 C16 119.65(12) . . ?
C22 C15 C16 115.93(11) . . ?
C21 C16 C17 118.86(12) . . ?
C21 C16 C15 121.09(12) . . ?
C17 C16 C15 119.95(12) . . ?
C18 C17 C16 120.36(14) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.20(13) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.76(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.06(14) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.57(13) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 118.20(13) . . ?
C27 C22 C15 121.59(12) . . ?
C23 C22 C15 120.12(13) . . ?
C24 C23 C22 120.74(14) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.21(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.55(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.26(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.91(14) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C33 C28 C29 118.78(12) . . ?
C33 C28 C1 117.79(12) . . ?
C29 C28 C1 123.40(12) . . ?
C30 C29 C28 120.52(12) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.89(13) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.09(12) . . ?
C32 C31 C34 119.92(12) . . ?
C30 C31 C34 121.91(12) . . ?
C33 C32 C31 121.08(12) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 120.58(13) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C41 C34 C31 124.62(12) . . ?
C41 C34 C35 121.33(12) . . ?
C31 C34 C35 114.05(11) . . ?
C36 C35 C40 118.34(13) . . ?
C36 C35 C34 120.33(12) . . ?
C40 C35 C34 121.33(12) . . ?
C37 C36 C35 121.09(13) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.17(13) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.25(14) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 120.55(13) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.56(13) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C34 C41 C48 123.98(12) . . ?
C34 C41 C42 120.96(12) . . ?
C48 C41 C42 115.02(11) . . ?
C47 C42 C43 118.60(12) . . ?
C47 C42 C41 120.53(12) . . ?
C43 C42 C41 120.86(11) . . ?
C44 C43 C42 120.67(12) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.00(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.11(13) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.98(13) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.62(13) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
C53 C48 C49 118.23(13) . . ?
C53 C48 C41 121.12(12) . . ?
C49 C48 C41 120.53(12) . . ?
C50 C49 C48 120.80(13) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.43(14) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.32(14) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.41(13) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 120.81(13) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?

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
O1 C1 C2 C3 153.95(14) . . . . ?
C28 C1 C2 C3 -23.70(19) . . . . ?
O1 C1 C2 C7 -20.76(19) . . . . ?
C28 C1 C2 C7 161.59(12) . . . . ?
C7 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C4 -173.76(13) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C8 -179.70(13) . . . . ?
C4 C5 C6 C7 1.7(2) . . . . ?
C8 C5 C6 C7 179.72(12) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C3 C2 C7 C6 -0.9(2) . . . . ?
C1 C2 C7 C6 173.97(12) . . . . ?
C6 C5 C8 C15 45.4(2) . . . . ?
C4 C5 C8 C15 -136.54(14) . . . . ?
C6 C5 C8 C9 -136.12(13) . . . . ?
C4 C5 C8 C9 41.91(17) . . . . ?
C15 C8 C9 C10 47.62(19) . . . . ?
C5 C8 C9 C10 -130.86(13) . . . . ?
C15 C8 C9 C14 -135.10(14) . . . . ?
C5 C8 C9 C14 46.42(17) . . . . ?
C14 C9 C10 C11 0.7(2) . . . . ?
C8 C9 C10 C11 178.01(13) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C8 C9 C14 C13 -177.78(13) . . . . ?
C12 C13 C14 C9 0.1(2) . . . . ?
C5 C8 C15 C22 10.5(2) . . . . ?
C9 C8 C15 C22 -167.84(12) . . . . ?
C5 C8 C15 C16 -173.14(12) . . . . ?
C9 C8 C15 C16 8.54(19) . . . . ?
C8 C15 C16 C21 51.95(18) . . . . ?
C22 C15 C16 C21 -131.38(13) . . . . ?
C8 C15 C16 C17 -124.43(14) . . . . ?
C22 C15 C16 C17 52.24(17) . . . . ?
C21 C16 C17 C18 -4.9(2) . . . . ?
C15 C16 C17 C18 171.58(12) . . . . ?
C16 C17 C18 C19 3.2(2) . . . . ?
C17 C18 C19 C20 0.5(2) . . . . ?
C18 C19 C20 C21 -2.6(2) . . . . ?
C19 C20 C21 C16 0.9(2) . . . . ?
C17 C16 C21 C20 2.8(2) . . . . ?
C15 C16 C21 C20 -173.59(13) . . . . ?
C8 C15 C22 C27 40.72(19) . . . . ?
C16 C15 C22 C27 -135.78(13) . . . . ?
C8 C15 C22 C23 -142.68(14) . . . . ?
C16 C15 C22 C23 40.82(17) . . . . ?
C27 C22 C23 C24 -3.4(2) . . . . ?
C15 C22 C23 C24 179.85(13) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C24 C25 C26 2.4(2) . . . . ?
C24 C25 C26 C27 -2.8(2) . . . . ?
C25 C26 C27 C22 0.0(2) . . . . ?
C23 C22 C27 C26 3.0(2) . . . . ?
C15 C22 C27 C26 179.70(12) . . . . ?
O1 C1 C28 C33 -34.36(19) . . . . ?
C2 C1 C28 C33 143.29(13) . . . . ?
O1 C1 C28 C29 143.50(14) . . . . ?
C2 C1 C28 C29 -38.85(19) . . . . ?
C33 C28 C29 C30 0.7(2) . . . . ?
C1 C28 C29 C30 -177.11(12) . . . . ?
C28 C29 C30 C31 -1.6(2) . . . . ?
C29 C30 C31 C32 0.20(19) . . . . ?
C29 C30 C31 C34 -176.58(12) . . . . ?
C30 C31 C32 C33 2.09(19) . . . . ?
C34 C31 C32 C33 178.93(12) . . . . ?
C31 C32 C33 C28 -3.0(2) . . . . ?
C29 C28 C33 C32 1.55(19) . . . . ?
C1 C28 C33 C32 179.51(12) . . . . ?
C32 C31 C34 C41 141.15(14) . . . . ?
C30 C31 C34 C41 -42.13(19) . . . . ?
C32 C31 C34 C35 -39.24(16) . . . . ?
C30 C31 C34 C35 137.47(13) . . . . ?
C41 C34 C35 C36 120.40(15) . . . . ?
C31 C34 C35 C36 -59.22(17) . . . . ?
C41 C34 C35 C40 -60.41(18) . . . . ?
C31 C34 C35 C40 119.97(13) . . . . ?
C40 C35 C36 C37 1.5(2) . . . . ?
C34 C35 C36 C37 -179.30(13) . . . . ?
C35 C36 C37 C38 -1.7(2) . . . . ?
C36 C37 C38 C39 0.2(2) . . . . ?
C37 C38 C39 C40 1.5(2) . . . . ?
C38 C39 C40 C35 -1.8(2) . . . . ?
C36 C35 C40 C39 0.3(2) . . . . ?
C34 C35 C40 C39 -178.95(12) . . . . ?
C31 C34 C41 C48 -12.8(2) . . . . ?
C35 C34 C41 C48 167.66(12) . . . . ?
C31 C34 C41 C42 169.69(12) . . . . ?
C35 C34 C41 C42 -9.88(19) . . . . ?
C34 C41 C42 C47 133.78(14) . . . . ?
C48 C41 C42 C47 -43.97(17) . . . . ?
C34 C41 C42 C43 -47.21(19) . . . . ?
C48 C41 C42 C43 135.04(13) . . . . ?
C47 C42 C43 C44 -1.5(2) . . . . ?
C41 C42 C43 C44 179.46(13) . . . . ?
C42 C43 C44 C45 0.4(2) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C44 C45 C46 C47 0.4(2) . . . . ?
C45 C46 C47 C42 -1.5(2) . . . . ?
C43 C42 C47 C46 2.1(2) . . . . ?
C41 C42 C47 C46 -178.91(13) . . . . ?
C34 C41 C48 C53 -45.08(19) . . . . ?
C42 C41 C48 C53 132.59(13) . . . . ?
C34 C41 C48 C49 138.94(14) . . . . ?
C42 C41 C48 C49 -43.39(17) . . . . ?
C53 C48 C49 C50 0.7(2) . . . . ?
C41 C48 C49 C50 176.77(13) . . . . ?
C48 C49 C50 C51 -0.5(2) . . . . ?
C49 C50 C51 C52 -0.1(2) . . . . ?
C50 C51 C52 C53 0.6(2) . . . . ?
C51 C52 C53 C48 -0.4(2) . . . . ?
C49 C48 C53 C52 -0.2(2) . . . . ?
C41 C48 C53 C52 -176.27(12) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.069



_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_H258
_database_code_depnum_ccdc_archive 'CCDC 1573519'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"2,2'-(2,6-bis(1,2,2-triphenylvinyl)anthracene-9,10-diylidene)dimalononitrile "
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H36 N4'
_chemical_formula_weight         812.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9503(4)
_cell_length_b                   16.0571(6)
_cell_length_c                   17.4515(7)
_cell_angle_alpha                80.314(2)
_cell_angle_beta                 88.214(2)
_cell_angle_gamma                84.116(2)
_cell_volume                     2184.29(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.18

_exptl_crystal_description       Thin_Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49778
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10843
_reflns_number_gt                7750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+1.0580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10843
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21081(19) 0.35345(11) 0.28862(9) 0.0364(4) Uani 1 1 d . . . . .
N2 N 0.0175(2) 0.25451(12) 0.51037(9) 0.0384(4) Uani 1 1 d . . . . .
N3 N 0.8785(2) -0.02933(11) 0.34589(10) 0.0393(4) Uani 1 1 d . . . . .
N4 N 0.7267(3) -0.09072(10) 0.58276(9) 0.0425(4) Uani 1 1 d . . . . .
C1 C 0.4480(2) 0.24730(9) 0.45064(9) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.59365(19) 0.25152(9) 0.39612(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.61068(19) 0.32117(10) 0.33862(9) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.5269 0.3683 0.3344 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7481(2) 0.32365(10) 0.28681(9) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.8678(2) 0.25266(10) 0.29303(9) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.9590 0.2519 0.2566 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8554(2) 0.18374(10) 0.35123(9) 0.0226(3) Uani 1 1 d . . . . .
H6 H 0.9399 0.1369 0.3553 0.027 Uiso 1 1 calc R U . . .
C7 C 0.72019(19) 0.18209(10) 0.40406(9) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.7067(2) 0.11343(10) 0.47007(9) 0.0211(3) Uani 1 1 d . . . . .
C9 C 0.6246(2) 0.14013(10) 0.54027(9) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.6793(2) 0.10573(10) 0.61490(9) 0.0225(3) Uani 1 1 d . . . . .
H10 H 0.7696 0.0617 0.6218 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6036(2) 0.13498(10) 0.67975(9) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.4651(2) 0.19570(10) 0.66932(9) 0.0253(3) Uani 1 1 d . . . . .
H12 H 0.4099 0.2144 0.7133 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4066(2) 0.22926(10) 0.59564(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.3098 0.2696 0.5896 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4884(2) 0.20438(9) 0.53006(9) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.7620(2) 0.39860(10) 0.22485(9) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.8152(2) 0.37622(10) 0.14765(9) 0.0233(3) Uani 1 1 d . . . . .
C17 C 0.7367(2) 0.31585(11) 0.11695(10) 0.0271(4) Uani 1 1 d . . . . .
H17 H 0.6473 0.2891 0.1453 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7870(2) 0.29422(12) 0.04563(10) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.7315 0.2534 0.0250 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9174(3) 0.33193(13) 0.00466(11) 0.0374(4) Uani 1 1 d . . . . .
H19 H 0.9516 0.3176 -0.0445 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9986(3) 0.39062(13) 0.03512(11) 0.0384(5) Uani 1 1 d . . . . .
H20 H 1.0897 0.4160 0.0070 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9484(2) 0.41282(11) 0.10622(10) 0.0313(4) Uani 1 1 d . . . . .
H21 H 1.0053 0.4532 0.1267 0.038 Uiso 1 1 calc R U . . .
C22 C 0.72899(19) 0.47971(10) 0.23802(9) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.6994(2) 0.55337(11) 0.17395(9) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.6075(2) 0.54680(12) 0.10858(10) 0.0309(4) Uani 1 1 d . . . . .
H24 H 0.5658 0.4943 0.1046 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5762(3) 0.61524(14) 0.04969(11) 0.0399(5) Uani 1 1 d . . . . .
H25 H 0.5141 0.6095 0.0056 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6352(3) 0.69214(14) 0.05469(12) 0.0438(5) Uani 1 1 d . . . . .
H26 H 0.6148 0.7390 0.0138 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7239(2) 0.70066(13) 0.11950(13) 0.0405(5) Uani 1 1 d . . . . .
H27 H 0.7631 0.7537 0.1235 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7559(2) 0.63171(11) 0.17874(11) 0.0316(4) Uani 1 1 d . . . . .
H28 H 0.8170 0.6380 0.2230 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7182(2) 0.49916(10) 0.31844(9) 0.0233(3) Uani 1 1 d . . . . .
C30 C 0.5891(2) 0.55551(11) 0.34199(10) 0.0289(4) Uani 1 1 d . . . . .
H30 H 0.5077 0.5843 0.3055 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5788(3) 0.56976(12) 0.41814(11) 0.0366(4) Uani 1 1 d . . . . .
H31 H 0.4886 0.6070 0.4338 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6982(3) 0.53040(13) 0.47147(11) 0.0397(5) Uani 1 1 d . . . . .
H32 H 0.6914 0.5412 0.5234 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8281(3) 0.47501(12) 0.44892(11) 0.0353(4) Uani 1 1 d . . . . .
H33 H 0.9102 0.4474 0.4855 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8384(2) 0.45992(11) 0.37312(10) 0.0275(4) Uani 1 1 d . . . . .
H34 H 0.9286 0.4223 0.3580 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6683(2) 0.10035(11) 0.75931(9) 0.0253(3) Uani 1 1 d . . . . .
C36 C 0.6597(2) 0.00686(11) 0.78274(9) 0.0282(4) Uani 1 1 d . . . . .
C37 C 0.5161(3) -0.03063(12) 0.76610(10) 0.0341(4) Uani 1 1 d . . . . .
H37 H 0.4208 0.0040 0.7431 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5129(3) -0.11824(13) 0.78319(11) 0.0412(5) Uani 1 1 d . . . . .
H38 H 0.4151 -0.1431 0.7718 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6510(3) -0.16962(13) 0.81668(11) 0.0426(5) Uani 1 1 d . . . . .
H39 H 0.6479 -0.2294 0.8284 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7936(3) -0.13330(12) 0.83296(11) 0.0405(5) Uani 1 1 d . . . . .
H40 H 0.8886 -0.1683 0.8559 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7981(3) -0.04566(12) 0.81583(10) 0.0340(4) Uani 1 1 d . . . . .
H41 H 0.8968 -0.0214 0.8269 0.041 Uiso 1 1 calc R U . . .
C42 C 0.7303(2) 0.15072(11) 0.80391(9) 0.0247(3) Uani 1 1 d . . . . .
C43 C 0.7714(2) 0.23925(10) 0.77344(9) 0.0240(3) Uani 1 1 d . . . . .
C44 C 0.8558(2) 0.25952(12) 0.70241(10) 0.0293(4) Uani 1 1 d . . . . .
H44 H 0.8866 0.2165 0.6718 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8951(2) 0.34183(12) 0.67598(10) 0.0310(4) Uani 1 1 d . . . . .
H45 H 0.9521 0.3547 0.6274 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8518(2) 0.40527(11) 0.71986(11) 0.0309(4) Uani 1 1 d . . . . .
H46 H 0.8772 0.4617 0.7012 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7713(2) 0.38570(11) 0.79096(11) 0.0298(4) Uani 1 1 d . . . . .
H47 H 0.7426 0.4287 0.8218 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7321(2) 0.30345(11) 0.81748(9) 0.0258(4) Uani 1 1 d . . . . .
H48 H 0.6773 0.2907 0.8666 0.031 Uiso 1 1 calc R U . . .
C49 C 0.7602(2) 0.12238(10) 0.88882(9) 0.0258(4) Uani 1 1 d . . . . .
C50 C 0.9173(2) 0.12411(11) 0.92084(10) 0.0309(4) Uani 1 1 d . . . . .
H50 H 1.0090 0.1420 0.8881 0.037 Uiso 1 1 calc R U . . .
C51 C 0.9415(3) 0.09998(12) 1.00016(11) 0.0363(4) Uani 1 1 d . . . . .
H51 H 1.0500 0.1001 1.0214 0.044 Uiso 1 1 calc R U . . .
C52 C 0.8075(3) 0.07569(12) 1.04836(10) 0.0377(5) Uani 1 1 d . . . . .
H52 H 0.8239 0.0596 1.1027 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6508(3) 0.07475(12) 1.01774(10) 0.0358(4) Uani 1 1 d . . . . .
H53 H 0.5588 0.0586 1.0510 0.043 Uiso 1 1 calc R U . . .
C54 C 0.6267(2) 0.09741(11) 0.93812(10) 0.0309(4) Uani 1 1 d . . . . .
H54 H 0.5184 0.0959 0.9172 0.037 Uiso 1 1 calc R U . . .
C55 C 0.2879(2) 0.27789(10) 0.42700(9) 0.0207(3) Uani 1 1 d . . . . .
C56 C 0.2487(2) 0.31846(11) 0.34890(10) 0.0258(3) Uani 1 1 d . . . . .
C57 C 0.1395(2) 0.26483(11) 0.47537(10) 0.0261(4) Uani 1 1 d . . . . .
C58 C 0.7589(2) 0.03019(10) 0.46736(9) 0.0231(3) Uani 1 1 d . . . . .
C59 C 0.8253(2) -0.00070(11) 0.39827(10) 0.0282(4) Uani 1 1 d . . . . .
C60 C 0.7389(2) -0.03629(11) 0.53187(10) 0.0289(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C56 1.140(2) . ?
N2 C57 1.141(2) . ?
N3 C59 1.142(2) . ?
N4 C60 1.146(2) . ?
C1 C55 1.367(2) . ?
C1 C14 1.470(2) . ?
C1 C2 1.475(2) . ?
C2 C3 1.386(2) . ?
C2 C7 1.414(2) . ?
C3 C4 1.396(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C15 1.487(2) . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.464(2) . ?
C8 C58 1.366(2) . ?
C8 C9 1.476(2) . ?
C9 C10 1.391(2) . ?
C9 C14 1.411(2) . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C35 1.493(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C15 C22 1.358(2) . ?
C15 C16 1.490(2) . ?
C16 C21 1.388(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C29 1.486(2) . ?
C22 C23 1.489(2) . ?
C23 C28 1.395(3) . ?
C23 C24 1.398(2) . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.397(2) . ?
C29 C34 1.397(2) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C42 1.349(2) . ?
C35 C36 1.496(2) . ?
C36 C41 1.393(3) . ?
C36 C37 1.404(3) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C49 1.494(2) . ?
C42 C43 1.497(2) . ?
C43 C48 1.392(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.389(3) . ?
C49 C54 1.393(3) . ?
C50 C51 1.387(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.437(2) . ?
C55 C57 1.442(2) . ?
C58 C60 1.432(2) . ?
C58 C59 1.444(2) . ?

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
C55 C1 C14 123.54(14) . . ?
C55 C1 C2 121.67(13) . . ?
C14 C1 C2 114.73(13) . . ?
C3 C2 C7 119.53(14) . . ?
C3 C2 C1 122.22(14) . . ?
C7 C2 C1 118.24(13) . . ?
C2 C3 C4 121.50(14) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.21(14) . . ?
C3 C4 C15 120.43(14) . . ?
C5 C4 C15 121.32(14) . . ?
C6 C5 C4 121.06(14) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.65(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 118.93(14) . . ?
C6 C7 C8 122.97(14) . . ?
C2 C7 C8 118.03(14) . . ?
C58 C8 C7 123.60(14) . . ?
C58 C8 C9 121.58(14) . . ?
C7 C8 C9 114.78(13) . . ?
C10 C9 C14 119.61(14) . . ?
C10 C9 C8 122.42(14) . . ?
C14 C9 C8 117.95(13) . . ?
C9 C10 C11 120.93(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.98(14) . . ?
C12 C11 C35 120.52(14) . . ?
C10 C11 C35 120.49(15) . . ?
C13 C12 C11 120.80(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.58(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 118.90(14) . . ?
C13 C14 C1 122.60(14) . . ?
C9 C14 C1 118.29(13) . . ?
C22 C15 C4 122.71(14) . . ?
C22 C15 C16 123.53(14) . . ?
C4 C15 C16 113.77(14) . . ?
C21 C16 C17 118.62(15) . . ?
C21 C16 C15 120.64(15) . . ?
C17 C16 C15 120.69(14) . . ?
C18 C17 C16 120.86(16) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.88(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.85(17) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.56(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.19(18) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C15 C22 C29 120.99(14) . . ?
C15 C22 C23 122.60(15) . . ?
C29 C22 C23 116.40(14) . . ?
C28 C23 C24 118.03(16) . . ?
C28 C23 C22 121.21(15) . . ?
C24 C23 C22 120.70(16) . . ?
C25 C24 C23 121.13(19) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.19(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.76(17) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.77(18) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 118.16(16) . . ?
C30 C29 C22 121.86(15) . . ?
C34 C29 C22 119.98(15) . . ?
C31 C30 C29 120.45(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.67(18) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.63(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.03(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 121.04(17) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C42 C35 C11 121.39(15) . . ?
C42 C35 C36 124.64(14) . . ?
C11 C35 C36 113.96(14) . . ?
C41 C36 C37 118.49(17) . . ?
C41 C36 C35 120.97(16) . . ?
C37 C36 C35 120.35(16) . . ?
C38 C37 C36 120.28(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.56(19) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.62(18) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.18(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.86(18) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C35 C42 C49 122.05(15) . . ?
C35 C42 C43 123.33(14) . . ?
C49 C42 C43 114.61(14) . . ?
C48 C43 C44 117.97(15) . . ?
C48 C43 C42 120.21(14) . . ?
C44 C43 C42 121.77(15) . . ?
C45 C44 C43 120.71(17) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.49(16) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.37(16) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.19(17) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.23(16) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 118.69(15) . . ?
C50 C49 C42 121.39(16) . . ?
C54 C49 C42 119.85(16) . . ?
C51 C50 C49 120.64(18) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 119.96(18) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.10(17) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.13(18) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.46(18) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C1 C55 C56 123.32(14) . . ?
C1 C55 C57 123.40(14) . . ?
C56 C55 C57 112.97(14) . . ?
N1 C56 C55 176.22(18) . . ?
N2 C57 C55 176.57(18) . . ?
C8 C58 C60 122.58(15) . . ?
C8 C58 C59 124.02(15) . . ?
C60 C58 C59 113.19(14) . . ?
N3 C59 C58 176.38(19) . . ?
N4 C60 C58 178.1(2) . . ?

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
C55 C1 C2 C3 39.0(2) . . . . ?
C14 C1 C2 C3 -143.83(15) . . . . ?
C55 C1 C2 C7 -141.75(15) . . . . ?
C14 C1 C2 C7 35.41(19) . . . . ?
C7 C2 C3 C4 1.7(2) . . . . ?
C1 C2 C3 C4 -179.11(14) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C2 C3 C4 C15 179.04(14) . . . . ?
C3 C4 C5 C6 -3.3(2) . . . . ?
C15 C4 C5 C6 179.18(15) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C5 C6 C7 C2 1.3(2) . . . . ?
C5 C6 C7 C8 -175.65(15) . . . . ?
C3 C2 C7 C6 -3.0(2) . . . . ?
C1 C2 C7 C6 177.68(14) . . . . ?
C3 C2 C7 C8 174.05(14) . . . . ?
C1 C2 C7 C8 -5.2(2) . . . . ?
C6 C7 C8 C58 -36.1(2) . . . . ?
C2 C7 C8 C58 146.96(16) . . . . ?
C6 C7 C8 C9 146.44(15) . . . . ?
C2 C7 C8 C9 -30.5(2) . . . . ?
C58 C8 C9 C10 40.8(2) . . . . ?
C7 C8 C9 C10 -141.69(15) . . . . ?
C58 C8 C9 C14 -140.78(16) . . . . ?
C7 C8 C9 C14 36.8(2) . . . . ?
C14 C9 C10 C11 -1.2(2) . . . . ?
C8 C9 C10 C11 177.22(15) . . . . ?
C9 C10 C11 C12 3.9(2) . . . . ?
C9 C10 C11 C35 -177.26(15) . . . . ?
C10 C11 C12 C13 -2.4(2) . . . . ?
C35 C11 C12 C13 178.73(15) . . . . ?
C11 C12 C13 C14 -1.7(2) . . . . ?
C12 C13 C14 C9 4.4(2) . . . . ?
C12 C13 C14 C1 -170.32(15) . . . . ?
C10 C9 C14 C13 -2.9(2) . . . . ?
C8 C9 C14 C13 178.58(14) . . . . ?
C10 C9 C14 C1 172.03(14) . . . . ?
C8 C9 C14 C1 -6.5(2) . . . . ?
C55 C1 C14 C13 -37.3(2) . . . . ?
C2 C1 C14 C13 145.56(15) . . . . ?
C55 C1 C14 C9 147.93(16) . . . . ?
C2 C1 C14 C9 -29.2(2) . . . . ?
C3 C4 C15 C22 43.5(2) . . . . ?
C5 C4 C15 C22 -139.04(17) . . . . ?
C3 C4 C15 C16 -136.54(15) . . . . ?
C5 C4 C15 C16 40.9(2) . . . . ?
C22 C15 C16 C21 50.7(2) . . . . ?
C4 C15 C16 C21 -129.23(16) . . . . ?
C22 C15 C16 C17 -131.70(17) . . . . ?
C4 C15 C16 C17 48.3(2) . . . . ?
C21 C16 C17 C18 -1.7(2) . . . . ?
C15 C16 C17 C18 -179.29(16) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C17 C16 C21 C20 1.4(3) . . . . ?
C15 C16 C21 C20 178.99(17) . . . . ?
C4 C15 C22 C29 15.3(2) . . . . ?
C16 C15 C22 C29 -164.71(15) . . . . ?
C4 C15 C22 C23 -163.86(14) . . . . ?
C16 C15 C22 C23 16.2(2) . . . . ?
C15 C22 C23 C28 -144.17(17) . . . . ?
C29 C22 C23 C28 36.7(2) . . . . ?
C15 C22 C23 C24 38.6(2) . . . . ?
C29 C22 C23 C24 -140.56(16) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
C22 C23 C24 C25 178.58(16) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C22 C23 C28 C27 -178.37(16) . . . . ?
C15 C22 C29 C30 -135.17(17) . . . . ?
C23 C22 C29 C30 44.0(2) . . . . ?
C15 C22 C29 C34 44.1(2) . . . . ?
C23 C22 C29 C34 -136.73(16) . . . . ?
C34 C29 C30 C31 -1.8(2) . . . . ?
C22 C29 C30 C31 177.47(16) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C30 C29 C34 C33 1.3(2) . . . . ?
C22 C29 C34 C33 -178.00(15) . . . . ?
C12 C11 C35 C42 -62.7(2) . . . . ?
C10 C11 C35 C42 118.45(19) . . . . ?
C12 C11 C35 C36 118.18(18) . . . . ?
C10 C11 C35 C36 -60.6(2) . . . . ?
C42 C35 C36 C41 -46.6(3) . . . . ?
C11 C35 C36 C41 132.51(17) . . . . ?
C42 C35 C36 C37 138.52(19) . . . . ?
C11 C35 C36 C37 -42.4(2) . . . . ?
C41 C36 C37 C38 0.6(3) . . . . ?
C35 C36 C37 C38 175.66(17) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C37 C36 C41 C40 -0.8(3) . . . . ?
C35 C36 C41 C40 -175.81(17) . . . . ?
C11 C35 C42 C49 166.36(16) . . . . ?
C36 C35 C42 C49 -14.6(3) . . . . ?
C11 C35 C42 C43 -12.4(3) . . . . ?
C36 C35 C42 C43 166.57(16) . . . . ?
C35 C42 C43 C48 139.36(18) . . . . ?
C49 C42 C43 C48 -39.5(2) . . . . ?
C35 C42 C43 C44 -43.4(3) . . . . ?
C49 C42 C43 C44 137.75(17) . . . . ?
C48 C43 C44 C45 -1.6(3) . . . . ?
C42 C43 C44 C45 -178.90(16) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C47 1.0(3) . . . . ?
C45 C46 C47 C48 -1.0(3) . . . . ?
C46 C47 C48 C43 -0.4(3) . . . . ?
C44 C43 C48 C47 1.7(2) . . . . ?
C42 C43 C48 C47 179.02(15) . . . . ?
C35 C42 C49 C50 125.05(19) . . . . ?
C43 C42 C49 C50 -56.1(2) . . . . ?
C35 C42 C49 C54 -58.1(2) . . . . ?
C43 C42 C49 C54 120.80(18) . . . . ?
C54 C49 C50 C51 1.1(3) . . . . ?
C42 C49 C50 C51 178.06(16) . . . . ?
C49 C50 C51 C52 -1.4(3) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
C52 C53 C54 C49 -0.9(3) . . . . ?
C50 C49 C54 C53 0.0(3) . . . . ?
C42 C49 C54 C53 -176.94(16) . . . . ?
C14 C1 C55 C56 -178.84(15) . . . . ?
C2 C1 C55 C56 -1.9(2) . . . . ?
C14 C1 C55 C57 -5.7(2) . . . . ?
C2 C1 C55 C57 171.26(15) . . . . ?
C7 C8 C58 C60 -177.69(15) . . . . ?
C9 C8 C58 C60 -0.4(2) . . . . ?
C7 C8 C58 C59 -3.4(3) . . . . ?
C9 C8 C58 C59 173.94(15) . . . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053



_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_h301
_database_code_depnum_ccdc_archive 'CCDC 1573521'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        2,7-bis(1,2,2-triphenylvinyl)-fluoren-9-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H45 O2.75'
_chemical_formula_weight         761.92

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'
O O 0.0492 0.0322 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1439(5)
_cell_length_b                   9.0734(3)
_cell_length_c                   37.6521(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.014(2)
_cell_angle_gamma                90
_cell_volume                     4148.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      66.61

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48891
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_full        66.585
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7311
_reflns_number_gt                6500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
 The CO and ethanol molecules were disordered into
 two positions with occupancy ratios=53:47 and 52: 48 
 respectively. The water and half occupied ethanol were occupied 
 the same positions. Restraints in bond lengths and thermal 
 parameters were applied to the disordered atoms.

;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+2.5741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7311
_refine_ls_number_parameters     588
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1933(5) 0.5386(5) 0.48610(10) 0.0301(9) Uani 0.534(12) 1 d D U P A 1
C1 C 0.2319(8) 0.6629(10) 0.4875(3) 0.0274(13) Uani 0.534(12) 1 d D U P A 1
O1A O 0.1484(6) 0.5762(6) 0.48550(11) 0.0286(10) Uani 0.466(12) 1 d D U P A 2
C1A C 0.2110(9) 0.6825(12) 0.4849(4) 0.0266(13) Uani 0.466(12) 1 d D U P A 2
C2 C 0.25705(13) 0.75969(18) 0.45484(4) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.31260(11) 0.88600(16) 0.46639(4) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.31602(11) 0.88331(16) 0.50581(4) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.26333(12) 0.75512(17) 0.51769(4) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.35785(11) 0.98099(16) 0.44167(4) 0.0184(3) Uani 1 1 d . . . . .
H6 H 0.3924 1.0699 0.4489 0.022 Uiso 1 1 calc R U . . .
C7 C 0.35157(11) 0.94316(16) 0.40567(4) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.3843 1.0064 0.3886 0.021 Uiso 1 1 calc R U . . .
C8 C 0.29869(11) 0.81537(17) 0.39422(4) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.24739(13) 0.72490(18) 0.41923(4) 0.0258(3) Uani 1 1 d . . . . .
H9 H 0.2066 0.6409 0.4119 0.031 Uiso 1 1 calc R U . . .
C10 C 0.29640(11) 0.77048(16) 0.35605(4) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.18387(11) 0.74891(16) 0.34099(4) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.15524(12) 0.62137(17) 0.32249(4) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.2081 0.5452 0.3196 0.027 Uiso 1 1 calc R U . . .
C13 C 0.05049(13) 0.60428(19) 0.30826(4) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.0325 0.5172 0.2955 0.032 Uiso 1 1 calc R U . . .
C14 C -0.02789(12) 0.7140(2) 0.31264(4) 0.0279(4) Uani 1 1 d . . . . .
H14 H -0.0993 0.7030 0.3027 0.033 Uiso 1 1 calc R U . . .
C15 C -0.00098(12) 0.83988(19) 0.33164(4) 0.0264(3) Uani 1 1 d . . . . .
H15 H -0.0546 0.9149 0.3350 0.032 Uiso 1 1 calc R U . . .
C16 C 0.10363(12) 0.85700(17) 0.34583(4) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.1208 0.9433 0.3590 0.026 Uiso 1 1 calc R U . . .
C17 C 0.38931(11) 0.74769(15) 0.33699(4) 0.0167(3) Uani 1 1 d . . . . .
C18 C 0.38332(11) 0.71408(16) 0.29807(4) 0.0166(3) Uani 1 1 d . . . . .
C19 C 0.42855(11) 0.58401(17) 0.28492(4) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.4660 0.5188 0.3005 0.023 Uiso 1 1 calc R U . . .
C20 C 0.41925(12) 0.54881(17) 0.24908(4) 0.0229(3) Uani 1 1 d . . . . .
H20 H 0.4493 0.4592 0.2404 0.027 Uiso 1 1 calc R U . . .
C21 C 0.36602(12) 0.64482(18) 0.22604(4) 0.0238(3) Uani 1 1 d . . . . .
H21 H 0.3594 0.6208 0.2016 0.029 Uiso 1 1 calc R U . . .
C22 C 0.32260(12) 0.77596(18) 0.23884(4) 0.0225(3) Uani 1 1 d . . . . .
H22 H 0.2869 0.8423 0.2231 0.027 Uiso 1 1 calc R U . . .
C23 C 0.33118(11) 0.81039(17) 0.27466(4) 0.0191(3) Uani 1 1 d . . . . .
H23 H 0.3013 0.9003 0.2833 0.023 Uiso 1 1 calc R U . . .
C24 C 0.50308(12) 0.75208(16) 0.35202(4) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.58651(12) 0.82152(17) 0.33279(4) 0.0214(3) Uani 1 1 d . . . . .
H25 H 0.5694 0.8668 0.3107 0.026 Uiso 1 1 calc R U . . .
C26 C 0.69369(12) 0.82567(19) 0.34530(4) 0.0269(3) Uani 1 1 d . . . . .
H26 H 0.7490 0.8753 0.3321 0.032 Uiso 1 1 calc R U . . .
C27 C 0.72047(13) 0.75759(19) 0.37712(4) 0.0295(4) Uani 1 1 d . . . . .
H27 H 0.7942 0.7591 0.3856 0.035 Uiso 1 1 calc R U . . .
C28 C 0.63900(13) 0.68726(18) 0.39655(4) 0.0277(4) Uani 1 1 d . . . . .
H28 H 0.6570 0.6405 0.4184 0.033 Uiso 1 1 calc R U . . .
C29 C 0.53097(13) 0.68486(17) 0.38424(4) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.4756 0.6371 0.3979 0.026 Uiso 1 1 calc R U . . .
C30 C 0.36519(12) 0.97664(17) 0.53008(4) 0.0197(3) Uani 1 1 d . . . . .
H30 H 0.3997 1.0652 0.5226 0.024 Uiso 1 1 calc R U . . .
C31 C 0.36287(12) 0.93744(17) 0.56603(4) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.3978 1.0000 0.5828 0.024 Uiso 1 1 calc R U . . .
C32 C 0.31083(11) 0.80932(16) 0.57798(4) 0.0178(3) Uani 1 1 d . . . . .
C33 C 0.25945(12) 0.71666(17) 0.55324(4) 0.0220(3) Uani 1 1 d . . . . .
H33 H 0.2228 0.6295 0.5607 0.026 Uiso 1 1 calc R U . . .
C34 C 0.31522(12) 0.76861(16) 0.61651(4) 0.0184(3) Uani 1 1 d . . . . .
C35 C 0.42955(12) 0.75771(16) 0.63114(4) 0.0196(3) Uani 1 1 d . . . . .
C36 C 0.51194(12) 0.69376(17) 0.61028(4) 0.0224(3) Uani 1 1 d . . . . .
H36 H 0.4941 0.6577 0.5873 0.027 Uiso 1 1 calc R U . . .
C37 C 0.61943(13) 0.68209(18) 0.62258(4) 0.0276(3) Uani 1 1 d . . . . .
H37 H 0.6739 0.6363 0.6083 0.033 Uiso 1 1 calc R U . . .
C38 C 0.64722(13) 0.73703(19) 0.65561(5) 0.0301(4) Uani 1 1 d . . . . .
H38 H 0.7210 0.7304 0.6639 0.036 Uiso 1 1 calc R U . . .
C39 C 0.56695(14) 0.80194(19) 0.67661(4) 0.0290(4) Uani 1 1 d . . . . .
H39 H 0.5858 0.8398 0.6993 0.035 Uiso 1 1 calc R U . . .
C40 C 0.45901(13) 0.81191(17) 0.66459(4) 0.0234(3) Uani 1 1 d . . . . .
H40 H 0.4046 0.8561 0.6793 0.028 Uiso 1 1 calc R U . . .
C41 C 0.22208(12) 0.73861(16) 0.63497(4) 0.0181(3) Uani 1 1 d . . . . .
C42 C 0.22098(11) 0.67735(16) 0.67186(4) 0.0179(3) Uani 1 1 d . . . . .
C43 C 0.28700(12) 0.55854(16) 0.68161(4) 0.0195(3) Uani 1 1 d . . . . .
H43 H 0.3363 0.5168 0.6648 0.023 Uiso 1 1 calc R U . . .
C44 C 0.28128(12) 0.50059(17) 0.71573(4) 0.0229(3) Uani 1 1 d . . . . .
H44 H 0.3274 0.4203 0.7222 0.027 Uiso 1 1 calc R U . . .
C45 C 0.20876(12) 0.55918(17) 0.74040(4) 0.0227(3) Uani 1 1 d . . . . .
H45 H 0.2052 0.5195 0.7637 0.027 Uiso 1 1 calc R U . . .
C46 C 0.14166(12) 0.67579(17) 0.73086(4) 0.0216(3) Uani 1 1 d . . . . .
H46 H 0.0915 0.7159 0.7476 0.026 Uiso 1 1 calc R U . . .
C47 C 0.14746(12) 0.73429(16) 0.69690(4) 0.0200(3) Uani 1 1 d . . . . .
H47 H 0.1008 0.8141 0.6906 0.024 Uiso 1 1 calc R U . . .
C48 C 0.11069(12) 0.75895(17) 0.61880(4) 0.0190(3) Uani 1 1 d . . . . .
C49 C 0.07989(12) 0.88914(17) 0.60167(4) 0.0221(3) Uani 1 1 d . . . . .
H49 H 0.1303 0.9691 0.6006 0.027 Uiso 1 1 calc R U . . .
C50 C -0.02347(13) 0.90330(19) 0.58619(4) 0.0272(3) Uani 1 1 d . . . . .
H50 H -0.0431 0.9923 0.5745 0.033 Uiso 1 1 calc R U . . .
C51 C -0.09770(14) 0.7884(2) 0.58777(5) 0.0344(4) Uani 1 1 d . . . . .
H51 H -0.1679 0.7973 0.5769 0.041 Uiso 1 1 calc R U . . .
C52 C -0.06924(14) 0.6598(2) 0.60534(5) 0.0370(4) Uani 1 1 d . . . . .
H52 H -0.1207 0.5812 0.6068 0.044 Uiso 1 1 calc R U . . .
C53 C 0.03398(13) 0.64516(19) 0.62079(4) 0.0283(4) Uani 1 1 d . . . . .
H53 H 0.0525 0.5566 0.6329 0.034 Uiso 1 1 calc R U . . .
O1S O 0.8360(4) 0.6388(4) 0.45292(14) 0.0571(15) Uani 0.482(7) 1 d D U P B 1
H1S H 0.8282 0.5879 0.4714 0.086 Uiso 0.482(7) 1 calc DR U P B 1
C1S C 0.9463(4) 0.6951(5) 0.45148(12) 0.0462(14) Uani 0.482(7) 1 d D U P B 1
H1S1 H 0.9576 0.7517 0.4293 0.055 Uiso 0.482(7) 1 calc R U P B 1
H1S2 H 1.0000 0.6131 0.4521 0.055 Uiso 0.482(7) 1 calc R U P B 1
C2S C 0.9612(6) 0.7933(10) 0.4832(2) 0.066(2) Uani 0.482(7) 1 d D U P B 1
H2S1 H 1.0359 0.8340 0.4832 0.099 Uiso 0.482(7) 1 calc R U P B 1
H2S2 H 0.9076 0.8740 0.4822 0.099 Uiso 0.482(7) 1 calc R U P B 1
H2S3 H 0.9498 0.7360 0.5050 0.099 Uiso 0.482(7) 1 calc R U P B 1
O1X O 0.7960(4) 0.6679(8) 0.47254(19) 0.096(2) Uani 0.518(7) 1 d D U P B 2
H1X H 0.7868 0.6684 0.4947 0.144 Uiso 0.518(7) 1 calc R U P B 2
C1X C 0.8839(4) 0.7665(6) 0.46343(14) 0.057(2) Uani 0.518(7) 1 d D U P B 2
H1X1 H 0.8562 0.8448 0.4475 0.069 Uiso 0.518(7) 1 calc R U P B 2
H1X2 H 0.9427 0.7118 0.4508 0.069 Uiso 0.518(7) 1 calc R U P B 2
C2X C 0.9277(8) 0.8313(12) 0.4954(2) 0.091(3) Uani 0.518(7) 1 d D U P B 2
H2X1 H 0.9878 0.8987 0.4892 0.136 Uiso 0.518(7) 1 calc R U P B 2
H2X2 H 0.8694 0.8859 0.5076 0.136 Uiso 0.518(7) 1 calc R U P B 2
H2X3 H 0.9557 0.7533 0.5110 0.136 Uiso 0.518(7) 1 calc R U P B 2
O2S O 0.3972(4) 0.3223(5) 0.48762(11) 0.0790(9) Uani 0.5 1 d D U P C -1
H2S H 0.3300 0.3417 0.4900 0.119 Uiso 0.5 1 calc R U P C -1
C3S C 0.4639(9) 0.4270(9) 0.5096(3) 0.0790(9) Uani 0.5 1 d D U P C -1
H3S1 H 0.4159 0.4787 0.5268 0.095 Uiso 0.5 1 calc R U P C -1
H3S2 H 0.5210 0.3725 0.5230 0.095 Uiso 0.5 1 calc R U P C -1
C4S C 0.5163(9) 0.5350(9) 0.4852(3) 0.0790(9) Uani 0.5 1 d D U P C -1
H4S1 H 0.5606 0.6049 0.4989 0.119 Uiso 0.5 1 calc R U P C -1
H4S2 H 0.5638 0.4827 0.4683 0.119 Uiso 0.5 1 calc R U P C -1
H4S3 H 0.4591 0.5885 0.4721 0.119 Uiso 0.5 1 calc R U P C -1
O1W O 0.5519(13) 0.5628(19) 0.5205(4) 0.151(5) Uani 0.25 1 d . U P D 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.223(8) . ?
C1 C5 1.462(12) . ?
C1 C2 1.541(11) . ?
O1A C1A 1.228(9) . ?
C1A C2 1.444(14) . ?
C1A C5 1.537(13) . ?
C2 C9 1.382(2) . ?
C2 C3 1.399(2) . ?
C3 C6 1.383(2) . ?
C3 C4 1.4851(19) . ?
C4 C30 1.381(2) . ?
C4 C5 1.401(2) . ?
C5 C33 1.384(2) . ?
C6 C7 1.400(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(2) . ?
C8 C10 1.4940(19) . ?
C9 H9 0.9500 . ?
C10 C17 1.353(2) . ?
C10 C11 1.4923(19) . ?
C11 C16 1.395(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.4934(19) . ?
C17 C18 1.4986(18) . ?
C18 C19 1.393(2) . ?
C18 C23 1.393(2) . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.396(2) . ?
C24 C29 1.400(2) . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(2) . ?
C32 C34 1.4977(19) . ?
C33 H33 0.9500 . ?
C34 C41 1.355(2) . ?
C34 C35 1.497(2) . ?
C35 C36 1.398(2) . ?
C35 C40 1.399(2) . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C48 1.4946(19) . ?
C41 C42 1.4960(19) . ?
C42 C43 1.393(2) . ?
C42 C47 1.398(2) . ?
C43 C44 1.390(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.393(2) . ?
C48 C49 1.397(2) . ?
C49 C50 1.390(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
O1S C1S 1.434(5) . ?
O1S H1S 0.8400 . ?
C1S C2S 1.501(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O1X C1X 1.434(5) . ?
O1X H1X 0.8400 . ?
C1X C2X 1.440(7) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
O2S C3S 1.498(7) . ?
O2S H2S 0.8400 . ?
C3S C4S 1.489(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C5 131.4(9) . . ?
O1 C1 C2 124.6(9) . . ?
C5 C1 C2 104.0(5) . . ?
O1A C1A C2 129.5(10) . . ?
O1A C1A C5 125.3(10) . . ?
C2 C1A C5 105.1(6) . . ?
C9 C2 C3 121.97(14) . . ?
C9 C2 C1A 128.0(5) . . ?
C3 C2 C1A 109.9(5) . . ?
C9 C2 C1 128.8(4) . . ?
C3 C2 C1 108.3(4) . . ?
C6 C3 C2 119.53(13) . . ?
C6 C3 C4 132.23(13) . . ?
C2 C3 C4 108.10(13) . . ?
C30 C4 C5 119.69(13) . . ?
C30 C4 C3 131.53(13) . . ?
C5 C4 C3 108.66(12) . . ?
C33 C5 C4 122.25(14) . . ?
C33 C5 C1 126.8(4) . . ?
C4 C5 C1 110.2(4) . . ?
C33 C5 C1A 130.9(5) . . ?
C4 C5 C1A 106.8(5) . . ?
C3 C6 C7 118.51(13) . . ?
C3 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 121.89(13) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.09(13) . . ?
C7 C8 C10 122.20(13) . . ?
C9 C8 C10 118.70(13) . . ?
C2 C9 C8 118.82(14) . . ?
C2 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C17 C10 C11 122.82(12) . . ?
C17 C10 C8 122.44(12) . . ?
C11 C10 C8 114.71(12) . . ?
C16 C11 C12 118.34(13) . . ?
C16 C11 C10 119.86(13) . . ?
C12 C11 C10 121.78(13) . . ?
C13 C12 C11 120.90(14) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.16(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.39(14) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.45(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.72(14) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C10 C17 C24 124.50(12) . . ?
C10 C17 C18 120.63(12) . . ?
C24 C17 C18 114.87(12) . . ?
C19 C18 C23 119.06(13) . . ?
C19 C18 C17 120.07(12) . . ?
C23 C18 C17 120.86(13) . . ?
C20 C19 C18 120.49(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.97(14) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.83(13) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.13(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.49(14) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 C29 118.09(13) . . ?
C25 C24 C17 119.16(12) . . ?
C29 C24 C17 122.72(13) . . ?
C26 C25 C24 121.23(14) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.13(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.60(14) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.28(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.66(15) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C4 C30 C31 118.36(14) . . ?
C4 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 122.15(13) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 119.09(13) . . ?
C31 C32 C34 120.08(13) . . ?
C33 C32 C34 120.77(13) . . ?
C5 C33 C32 118.45(14) . . ?
C5 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C41 C34 C35 124.90(13) . . ?
C41 C34 C32 121.11(12) . . ?
C35 C34 C32 113.93(12) . . ?
C36 C35 C40 117.96(14) . . ?
C36 C35 C34 118.98(13) . . ?
C40 C35 C34 123.04(14) . . ?
C37 C36 C35 121.13(14) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.13(15) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.66(14) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.34(15) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.77(15) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C34 C41 C48 121.44(13) . . ?
C34 C41 C42 123.94(13) . . ?
C48 C41 C42 114.57(12) . . ?
C43 C42 C47 118.42(13) . . ?
C43 C42 C41 121.82(13) . . ?
C47 C42 C41 119.66(13) . . ?
C44 C43 C42 120.51(13) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.40(14) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.60(13) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.16(14) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 120.89(14) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
C53 C48 C49 118.21(14) . . ?
C53 C48 C41 119.46(13) . . ?
C49 C48 C41 122.33(13) . . ?
C50 C49 C48 120.90(15) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C49 120.13(15) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.62(15) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.42(16) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 120.68(16) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 107.1(4) . . ?
O1S C1S H1S1 110.3 . . ?
C2S C1S H1S1 110.3 . . ?
O1S C1S H1S2 110.3 . . ?
C2S C1S H1S2 110.3 . . ?
H1S1 C1S H1S2 108.6 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1X O1X H1X 109.5 . . ?
O1X C1X C2X 109.2(6) . . ?
O1X C1X H1X1 109.8 . . ?
C2X C1X H1X1 109.8 . . ?
O1X C1X H1X2 109.8 . . ?
C2X C1X H1X2 109.8 . . ?
H1X1 C1X H1X2 108.3 . . ?
C1X C2X H2X1 109.5 . . ?
C1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
C1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C3S O2S H2S 109.5 . . ?
C4S C3S O2S 107.8(6) . . ?
C4S C3S H3S1 110.1 . . ?
O2S C3S H3S1 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
O2S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.5 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2 C9 -5.1(13) . . . . ?
C5 C1A C2 C9 171.2(3) . . . . ?
O1A C1A C2 C3 172.2(8) . . . . ?
C5 C1A C2 C3 -11.5(7) . . . . ?
O1 C1 C2 C9 -3.7(10) . . . . ?
C5 C1 C2 C9 176.9(3) . . . . ?
O1 C1 C2 C3 -172.8(7) . . . . ?
C5 C1 C2 C3 7.9(6) . . . . ?
C9 C2 C3 C6 1.2(2) . . . . ?
C1A C2 C3 C6 -176.4(5) . . . . ?
C1 C2 C3 C6 171.1(4) . . . . ?
C9 C2 C3 C4 -175.16(15) . . . . ?
C1A C2 C3 C4 7.3(5) . . . . ?
C1 C2 C3 C4 -5.2(4) . . . . ?
C6 C3 C4 C30 0.7(3) . . . . ?
C2 C3 C4 C30 176.32(16) . . . . ?
C6 C3 C4 C5 -175.24(15) . . . . ?
C2 C3 C4 C5 0.43(17) . . . . ?
C30 C4 C5 C33 -0.7(2) . . . . ?
C3 C4 C5 C33 175.73(14) . . . . ?
C30 C4 C5 C1 -171.6(4) . . . . ?
C3 C4 C5 C1 4.8(4) . . . . ?
C30 C4 C5 C1A 176.1(5) . . . . ?
C3 C4 C5 C1A -7.4(5) . . . . ?
O1 C1 C5 C33 2.7(11) . . . . ?
C2 C1 C5 C33 -178.0(2) . . . . ?
O1 C1 C5 C4 173.1(8) . . . . ?
C2 C1 C5 C4 -7.7(6) . . . . ?
O1A C1A C5 C33 4.5(12) . . . . ?
C2 C1A C5 C33 -172.0(3) . . . . ?
O1A C1A C5 C4 -172.0(8) . . . . ?
C2 C1A C5 C4 11.5(7) . . . . ?
C2 C3 C6 C7 -3.4(2) . . . . ?
C4 C3 C6 C7 171.89(14) . . . . ?
C3 C6 C7 C8 1.8(2) . . . . ?
C6 C7 C8 C9 2.1(2) . . . . ?
C6 C7 C8 C10 -176.94(13) . . . . ?
C3 C2 C9 C8 2.8(3) . . . . ?
C1A C2 C9 C8 179.8(6) . . . . ?
C1 C2 C9 C8 -165.0(5) . . . . ?
C7 C8 C9 C2 -4.3(2) . . . . ?
C10 C8 C9 C2 174.76(14) . . . . ?
C7 C8 C10 C17 58.0(2) . . . . ?
C9 C8 C10 C17 -121.11(16) . . . . ?
C7 C8 C10 C11 -123.63(14) . . . . ?
C9 C8 C10 C11 57.30(18) . . . . ?
C17 C10 C11 C16 -132.20(15) . . . . ?
C8 C10 C11 C16 49.39(18) . . . . ?
C17 C10 C11 C12 48.9(2) . . . . ?
C8 C10 C11 C12 -129.49(14) . . . . ?
C16 C11 C12 C13 2.0(2) . . . . ?
C10 C11 C12 C13 -179.11(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C13 C14 C15 C16 0.7(2) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C12 C11 C16 C15 -1.9(2) . . . . ?
C10 C11 C16 C15 179.13(13) . . . . ?
C11 C10 C17 C24 -173.06(13) . . . . ?
C8 C10 C17 C24 5.2(2) . . . . ?
C11 C10 C17 C18 6.4(2) . . . . ?
C8 C10 C17 C18 -175.28(13) . . . . ?
C10 C17 C18 C19 -121.73(15) . . . . ?
C24 C17 C18 C19 57.80(18) . . . . ?
C10 C17 C18 C23 57.18(19) . . . . ?
C24 C17 C18 C23 -123.29(14) . . . . ?
C23 C18 C19 C20 -1.7(2) . . . . ?
C17 C18 C19 C20 177.22(13) . . . . ?
C18 C19 C20 C21 1.0(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C22 C23 C18 0.0(2) . . . . ?
C19 C18 C23 C22 1.2(2) . . . . ?
C17 C18 C23 C22 -177.72(13) . . . . ?
C10 C17 C24 C25 -138.09(15) . . . . ?
C18 C17 C24 C25 42.39(18) . . . . ?
C10 C17 C24 C29 44.1(2) . . . . ?
C18 C17 C24 C29 -135.40(14) . . . . ?
C29 C24 C25 C26 -0.7(2) . . . . ?
C17 C24 C25 C26 -178.64(14) . . . . ?
C24 C25 C26 C27 1.3(2) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C27 C28 C29 C24 0.6(2) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C17 C24 C29 C28 177.63(14) . . . . ?
C5 C4 C30 C31 1.5(2) . . . . ?
C3 C4 C30 C31 -173.98(14) . . . . ?
C4 C30 C31 C32 -1.3(2) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C30 C31 C32 C34 177.11(13) . . . . ?
C4 C5 C33 C32 -0.4(2) . . . . ?
C1 C5 C33 C32 168.9(5) . . . . ?
C1A C5 C33 C32 -176.5(6) . . . . ?
C31 C32 C33 C5 0.7(2) . . . . ?
C34 C32 C33 C5 -176.24(14) . . . . ?
C31 C32 C34 C41 127.47(15) . . . . ?
C33 C32 C34 C41 -55.6(2) . . . . ?
C31 C32 C34 C35 -55.41(18) . . . . ?
C33 C32 C34 C35 121.50(15) . . . . ?
C41 C34 C35 C36 137.02(16) . . . . ?
C32 C34 C35 C36 -39.98(19) . . . . ?
C41 C34 C35 C40 -44.6(2) . . . . ?
C32 C34 C35 C40 138.44(14) . . . . ?
C40 C35 C36 C37 1.0(2) . . . . ?
C34 C35 C36 C37 179.53(14) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C36 C37 C38 C39 0.9(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C38 C39 C40 C35 -0.4(2) . . . . ?
C36 C35 C40 C39 -0.1(2) . . . . ?
C34 C35 C40 C39 -178.56(14) . . . . ?
C35 C34 C41 C48 177.17(13) . . . . ?
C32 C34 C41 C48 -6.0(2) . . . . ?
C35 C34 C41 C42 -5.6(2) . . . . ?
C32 C34 C41 C42 171.20(13) . . . . ?
C34 C41 C42 C43 -46.6(2) . . . . ?
C48 C41 C42 C43 130.77(14) . . . . ?
C34 C41 C42 C47 137.18(15) . . . . ?
C48 C41 C42 C47 -45.41(18) . . . . ?
C47 C42 C43 C44 -1.4(2) . . . . ?
C41 C42 C43 C44 -177.65(13) . . . . ?
C42 C43 C44 C45 0.8(2) . . . . ?
C43 C44 C45 C46 0.1(2) . . . . ?
C44 C45 C46 C47 -0.4(2) . . . . ?
C45 C46 C47 C42 -0.2(2) . . . . ?
C43 C42 C47 C46 1.1(2) . . . . ?
C41 C42 C47 C46 177.46(13) . . . . ?
C34 C41 C48 C53 130.08(16) . . . . ?
C42 C41 C48 C53 -47.40(19) . . . . ?
C34 C41 C48 C49 -50.1(2) . . . . ?
C42 C41 C48 C49 132.40(14) . . . . ?
C53 C48 C49 C50 -1.7(2) . . . . ?
C41 C48 C49 C50 178.50(14) . . . . ?
C48 C49 C50 C51 0.4(2) . . . . ?
C49 C50 C51 C52 1.0(3) . . . . ?
C50 C51 C52 C53 -1.1(3) . . . . ?
C51 C52 C53 C48 -0.2(3) . . . . ?
C49 C48 C53 C52 1.6(2) . . . . ?
C41 C48 C53 C52 -178.59(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S O1 0.84 1.99 2.827(6) 177.7 3_666
O1X H1X O1A 0.84 2.47 2.803(8) 104.7 3_666

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.046



_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_preparation       Luminescent
