# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_RMA82
_database_code_depnum_ccdc_archive 'CCDC 1908075'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ. Rennes
France
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H30'
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9378(9)
_cell_length_b                   9.9882(8)
_cell_length_c                   17.7699(15)
_cell_angle_alpha                93.791(3)
_cell_angle_beta                 94.905(3)
_cell_angle_gamma                98.931(3)
_cell_volume                     1730.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             588
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.991

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0434
_diffrn_reflns_av_uneti/neti     0.0303
_diffrn_reflns_number            41529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7909
_reflns_number_gt                6557
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.8492P] 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         7909
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.063

#...............................................................................
# .RES SHELXL file: sqz.res
# .HKL SHELXL file: sqz.hkl
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .HKL file ...........................................



# ............... End of .FAB file ...........................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 0.46152(13) 0.66097(14) 0.29151(7) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.38397(13) 0.74010(13) 0.32935(7) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.31132(13) 0.80628(13) 0.36108(7) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.21246(13) 0.87549(13) 0.40009(7) 0.0139(2) Uani 1 1 d . . . . .
C5 C 0.26618(13) 1.02957(13) 0.41424(7) 0.0143(2) Uani 1 1 d . . . . .
C6 C 0.40605(14) 1.07906(15) 0.42593(8) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.469954 1.017864 0.422641 0.025 Uiso 1 1 calc R U . . .
C7 C 0.45270(16) 1.21747(16) 0.44237(10) 0.0291(3) Uani 1 1 d . . . . .
H7 H 0.548204 1.250330 0.450133 0.035 Uiso 1 1 calc R U . . .
C8 C 0.36024(17) 1.30764(16) 0.44748(10) 0.0293(3) Uani 1 1 d . . . . .
H8 H 0.392159 1.402091 0.458859 0.035 Uiso 1 1 calc R U . . .
C9 C 0.22138(16) 1.25929(15) 0.43591(9) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.157788 1.320756 0.439494 0.029 Uiso 1 1 calc R U . . .
C10 C 0.17447(14) 1.12155(14) 0.41910(8) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.078854 1.089485 0.410794 0.023 Uiso 1 1 calc R U . . .
C11 C 0.19511(13) 0.80913(14) 0.47575(7) 0.0143(2) Uani 1 1 d . . . . .
C12 C 0.20335(14) 0.88633(15) 0.54473(8) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.220477 0.982773 0.546204 0.022 Uiso 1 1 calc R U . . .
C13 C 0.18657(15) 0.82271(16) 0.61161(8) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.191560 0.876164 0.658322 0.028 Uiso 1 1 calc R U . . .
C14 C 0.16275(16) 0.68257(16) 0.61047(8) 0.0248(3) Uani 1 1 d . . . . .
H14 H 0.151857 0.639611 0.656183 0.030 Uiso 1 1 calc R U . . .
C15 C 0.15483(16) 0.60487(16) 0.54187(9) 0.0250(3) Uani 1 1 d . . . . .
H15 H 0.138462 0.508446 0.540696 0.030 Uiso 1 1 calc R U . . .
C16 C 0.17076(15) 0.66769(15) 0.47517(8) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.165013 0.613796 0.428561 0.025 Uiso 1 1 calc R U . . .
C17 C 0.07660(14) 0.85211(13) 0.34810(8) 0.0161(3) Uani 1 1 d . . . . .
C18 C -0.04933(14) 0.81801(15) 0.37649(9) 0.0232(3) Uani 1 1 d . . . . .
H18 H -0.052716 0.802761 0.428550 0.028 Uiso 1 1 calc R U . . .
C19 C -0.17031(16) 0.80605(17) 0.32924(10) 0.0309(4) Uani 1 1 d . . . . .
H19 H -0.255704 0.782812 0.349296 0.037 Uiso 1 1 calc R U . . .
C20 C -0.16728(17) 0.82772(16) 0.25334(10) 0.0316(4) Uani 1 1 d . . . . .
H20 H -0.250122 0.819770 0.221253 0.038 Uiso 1 1 calc R U . . .
C21 C -0.04237(18) 0.86113(16) 0.22449(9) 0.0291(3) Uani 1 1 d . . . . .
H21 H -0.039671 0.875977 0.172346 0.035 Uiso 1 1 calc R U . . .
C22 C 0.07927(16) 0.87312(14) 0.27132(8) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.164453 0.895694 0.250939 0.026 Uiso 1 1 calc R U . . .
C31 C 0.52625(14) 0.58944(14) 0.25670(8) 0.0173(3) Uani 1 1 d . . . . .
C32 C 0.59831(14) 0.50662(14) 0.21747(7) 0.0171(3) Uani 1 1 d . . . . .
C33 C 0.65898(14) 0.43062(13) 0.18347(7) 0.0157(3) Uani 1 1 d . . . . .
C34 C 0.73039(13) 0.32864(13) 0.14649(7) 0.0131(2) Uani 1 1 d . . . . .
C35 C 0.64546(13) 0.18737(13) 0.15390(7) 0.0148(3) Uani 1 1 d . . . . .
C36 C 0.57987(16) 0.16229(15) 0.21891(8) 0.0230(3) Uani 1 1 d . . . . .
H36 H 0.588520 0.231852 0.258976 0.028 Uiso 1 1 calc R U . . .
C37 C 0.50207(18) 0.03669(17) 0.22566(9) 0.0307(4) Uani 1 1 d . . . . .
H37 H 0.458151 0.020740 0.270405 0.037 Uiso 1 1 calc R U . . .
C38 C 0.48781(17) -0.06584(16) 0.16770(9) 0.0287(3) Uani 1 1 d . . . . .
H38 H 0.432729 -0.151134 0.172034 0.034 Uiso 1 1 calc R U . . .
C39 C 0.55458(17) -0.04274(15) 0.10346(9) 0.0265(3) Uani 1 1 d . . . . .
H39 H 0.546772 -0.113120 0.063910 0.032 Uiso 1 1 calc R U . . .
C40 C 0.63321(15) 0.08319(14) 0.09646(8) 0.0208(3) Uani 1 1 d . . . . .
H40 H 0.678810 0.098102 0.052164 0.025 Uiso 1 1 calc R U . . .
C41 C 0.73491(14) 0.35524(13) 0.06195(7) 0.0145(3) Uani 1 1 d . . . . .
C42 C 0.61456(15) 0.37170(14) 0.01999(8) 0.0188(3) Uani 1 1 d . . . . .
H42 H 0.532857 0.370357 0.044240 0.023 Uiso 1 1 calc R U . . .
C43 C 0.61242(16) 0.39004(15) -0.05678(8) 0.0230(3) Uani 1 1 d . . . . .
H43 H 0.529584 0.400787 -0.084866 0.028 Uiso 1 1 calc R U . . .
C44 C 0.73153(17) 0.39266(16) -0.09244(8) 0.0268(3) Uani 1 1 d . . . . .
H44 H 0.730562 0.405808 -0.144935 0.032 Uiso 1 1 calc R U . . .
C45 C 0.85116(17) 0.37616(18) -0.05162(9) 0.0303(4) Uani 1 1 d . . . . .
H45 H 0.932610 0.377525 -0.076113 0.036 Uiso 1 1 calc R U . . .
C46 C 0.85327(15) 0.35740(16) 0.02579(8) 0.0231(3) Uani 1 1 d . . . . .
H46 H 0.936141 0.346110 0.053644 0.028 Uiso 1 1 calc R U . . .
C47 C 0.87559(13) 0.34288(13) 0.18740(7) 0.0134(2) Uani 1 1 d . . . . .
C48 C 0.93858(14) 0.23024(14) 0.20007(8) 0.0186(3) Uani 1 1 d . . . . .
H48 H 0.891039 0.141530 0.184119 0.022 Uiso 1 1 calc R U . . .
C49 C 1.07085(16) 0.24680(16) 0.23597(9) 0.0252(3) Uani 1 1 d . . . . .
H49 H 1.112867 0.169285 0.244601 0.030 Uiso 1 1 calc R U . . .
C50 C 1.14160(15) 0.37556(17) 0.25920(8) 0.0257(3) Uani 1 1 d . . . . .
H50 H 1.232009 0.386592 0.283505 0.031 Uiso 1 1 calc R U . . .
C51 C 1.07945(15) 0.48826(15) 0.24671(8) 0.0227(3) Uani 1 1 d . . . . .
H51 H 1.127380 0.576776 0.262747 0.027 Uiso 1 1 calc R U . . .
C52 C 0.94770(14) 0.47243(14) 0.21092(8) 0.0177(3) Uani 1 1 d . . . . .
H52 H 0.906183 0.550269 0.202327 0.021 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C31 1.2079(19) . ?
C1 C2 1.3705(18) . ?
C2 C3 1.2019(18) . ?
C3 C4 1.4791(17) . ?
C4 C5 1.5452(18) . ?
C4 C17 1.5464(18) . ?
C4 C11 1.5486(18) . ?
C5 C6 1.3940(19) . ?
C5 C10 1.3947(19) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3937(18) . ?
C11 C16 1.3950(19) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.3697(18) . ?
C32 C33 1.2036(19) . ?
C33 C34 1.4794(17) . ?
C34 C47 1.5408(18) . ?
C34 C41 1.5461(17) . ?
C34 C35 1.5474(17) . ?
C35 C40 1.3923(18) . ?
C35 C36 1.3924(18) . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.3857(19) . ?
C41 C42 1.3922(19) . ?
C42 C43 1.387(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.3916(19) . ?
C47 C52 1.3971(18) . ?
C48 C49 1.392(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(2) . ?
C51 H51 0.9500 . ?
C52 H52 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
C31 C1 C2 177.95(15) . . ?
C3 C2 C1 177.37(15) . . ?
C2 C3 C4 174.49(14) . . ?
C3 C4 C5 110.45(10) . . ?
C3 C4 C17 107.54(10) . . ?
C5 C4 C17 109.60(10) . . ?
C3 C4 C11 106.56(10) . . ?
C5 C4 C11 111.10(10) . . ?
C17 C4 C11 111.51(11) . . ?
C6 C5 C10 118.66(12) . . ?
C6 C5 C4 121.12(12) . . ?
C10 C5 C4 120.15(11) . . ?
C7 C6 C5 120.45(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.23(14) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.63(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.32(14) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 120.69(13) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 C16 118.72(12) . . ?
C12 C11 C4 122.07(12) . . ?
C16 C11 C4 119.21(11) . . ?
C11 C12 C13 120.33(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.51(13) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.49(13) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.20(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.75(13) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 118.81(13) . . ?
C18 C17 C4 121.77(12) . . ?
C22 C17 C4 119.32(12) . . ?
C19 C18 C17 120.51(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.52(15) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.38(14) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.51(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.27(14) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C1 C31 C32 179.12(16) . . ?
C33 C32 C31 178.09(15) . . ?
C32 C33 C34 175.06(14) . . ?
C33 C34 C47 108.04(10) . . ?
C33 C34 C41 108.62(10) . . ?
C47 C34 C41 111.32(10) . . ?
C33 C34 C35 106.91(10) . . ?
C47 C34 C35 111.80(10) . . ?
C41 C34 C35 109.98(10) . . ?
C40 C35 C36 118.72(12) . . ?
C40 C35 C34 121.17(11) . . ?
C36 C35 C34 120.10(12) . . ?
C37 C36 C35 120.54(13) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.56(14) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.34(14) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.34(14) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.48(13) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C46 C41 C42 118.92(12) . . ?
C46 C41 C34 122.22(12) . . ?
C42 C41 C34 118.80(11) . . ?
C43 C42 C41 120.85(13) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.84(14) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.88(13) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.29(14) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.23(14) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C52 118.85(12) . . ?
C48 C47 C34 121.82(11) . . ?
C52 C47 C34 119.32(11) . . ?
C47 C48 C49 120.37(13) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.43(14) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.49(14) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 120.36(13) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.50(13) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 C6 -30.63(17) . . . . ?
C17 C4 C5 C6 -148.93(12) . . . . ?
C11 C4 C5 C6 87.40(15) . . . . ?
C3 C4 C5 C10 152.42(12) . . . . ?
C17 C4 C5 C10 34.12(16) . . . . ?
C11 C4 C5 C10 -89.55(14) . . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
C4 C5 C6 C7 -176.76(13) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C9 C10 C5 0.6(2) . . . . ?
C6 C5 C10 C9 -0.6(2) . . . . ?
C4 C5 C10 C9 176.43(13) . . . . ?
C3 C4 C11 C12 131.35(13) . . . . ?
C5 C4 C11 C12 10.99(17) . . . . ?
C17 C4 C11 C12 -111.58(13) . . . . ?
C3 C4 C11 C16 -48.51(16) . . . . ?
C5 C4 C11 C16 -168.87(12) . . . . ?
C17 C4 C11 C16 68.56(15) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
C4 C11 C12 C13 179.73(12) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C12 C11 C16 C15 0.1(2) . . . . ?
C4 C11 C16 C15 179.95(13) . . . . ?
C3 C4 C17 C18 136.45(13) . . . . ?
C5 C4 C17 C18 -103.45(14) . . . . ?
C11 C4 C17 C18 19.98(17) . . . . ?
C3 C4 C17 C22 -47.22(16) . . . . ?
C5 C4 C17 C22 72.88(14) . . . . ?
C11 C4 C17 C22 -163.69(12) . . . . ?
C22 C17 C18 C19 -0.5(2) . . . . ?
C4 C17 C18 C19 175.90(13) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C20 C21 C22 C17 -0.3(2) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
C4 C17 C22 C21 -175.89(12) . . . . ?
C33 C34 C35 C40 144.38(13) . . . . ?
C47 C34 C35 C40 -97.57(14) . . . . ?
C41 C34 C35 C40 26.63(17) . . . . ?
C33 C34 C35 C36 -35.83(17) . . . . ?
C47 C34 C35 C36 82.23(15) . . . . ?
C41 C34 C35 C36 -153.57(13) . . . . ?
C40 C35 C36 C37 -1.1(2) . . . . ?
C34 C35 C36 C37 179.14(14) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C36 C35 C40 C39 1.2(2) . . . . ?
C34 C35 C40 C39 -178.97(13) . . . . ?
C38 C39 C40 C35 -0.1(2) . . . . ?
C33 C34 C41 C46 133.55(13) . . . . ?
C47 C34 C41 C46 14.71(17) . . . . ?
C35 C34 C41 C46 -109.76(14) . . . . ?
C33 C34 C41 C42 -49.30(15) . . . . ?
C47 C34 C41 C42 -168.14(11) . . . . ?
C35 C34 C41 C42 67.39(15) . . . . ?
C46 C41 C42 C43 0.0(2) . . . . ?
C34 C41 C42 C43 -177.26(12) . . . . ?
C41 C42 C43 C44 -0.3(2) . . . . ?
C42 C43 C44 C45 0.4(2) . . . . ?
C43 C44 C45 C46 -0.3(2) . . . . ?
C42 C41 C46 C45 0.1(2) . . . . ?
C34 C41 C46 C45 177.28(13) . . . . ?
C44 C45 C46 C41 0.0(2) . . . . ?
C33 C34 C47 C48 142.35(12) . . . . ?
C41 C34 C47 C48 -98.46(14) . . . . ?
C35 C34 C47 C48 24.98(16) . . . . ?
C33 C34 C47 C52 -39.22(15) . . . . ?
C41 C34 C47 C52 79.96(14) . . . . ?
C35 C34 C47 C52 -156.60(11) . . . . ?
C52 C47 C48 C49 0.38(19) . . . . ?
C34 C47 C48 C49 178.81(12) . . . . ?
C47 C48 C49 C50 -0.3(2) . . . . ?
C48 C49 C50 C51 0.3(2) . . . . ?
C49 C50 C51 C52 -0.3(2) . . . . ?
C50 C51 C52 C47 0.4(2) . . . . ?
C48 C47 C52 C51 -0.42(19) . . . . ?
C34 C47 C52 C51 -178.89(12) . . . . ?
####################################################################### 
# 
# 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_SR540_C6
_database_code_depnum_ccdc_archive 'CCDC 1966970'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 novembre 2019                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H30 Si2, C H Cl3 '
_chemical_formula_sum            'C43 H31 Cl3 Si2'
_chemical_formula_weight         710.21
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   10.4193(6)
_cell_length_b                   21.2154(12)
_cell_length_c                   17.2115(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.801(2)
_cell_angle_gamma                90
_cell_volume                     3749.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.3425
_cell_measurement_theta_max      27.4443
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0335732
_diffrn_orient_matrix_UB_21      -0.0900753
_diffrn_orient_matrix_UB_31      0.0156696
_diffrn_orient_matrix_UB_12      -0.0330318
_diffrn_orient_matrix_UB_22      -0.0065752
_diffrn_orient_matrix_UB_32      0.0329760
_diffrn_orient_matrix_UB_13      -0.0328280
_diffrn_orient_matrix_UB_23      -0.0298436
_diffrn_orient_matrix_UB_33      -0.0388342


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1472
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.957

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0558
_diffrn_reflns_av_uneti/neti     0.0459
_diffrn_reflns_number            34871
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             8525
_reflns_number_gt                6305
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+3.4307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8525
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.061

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Si1 Si 0.20494(6) 0.43584(3) 0.80983(3) 0.01959(13) Uani 1 1 d . . . . .
C1 C 0.1622(2) 0.37836(10) 0.72778(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.2513(2) 0.35900(11) 0.68043(13) 0.0281(5) Uani 1 1 d . . . . .
H2 H 0.336370 0.376580 0.688661 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2171(3) 0.31440(12) 0.62150(14) 0.0341(6) Uani 1 1 d . . . . .
H3 H 0.278673 0.301696 0.589727 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0939(3) 0.28853(12) 0.60904(15) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.071088 0.257716 0.569020 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0036(3) 0.30729(14) 0.65459(16) 0.0416(6) Uani 1 1 d . . . . .
H5 H -0.081468 0.289659 0.645707 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0377(2) 0.35202(12) 0.71342(15) 0.0342(6) Uani 1 1 d . . . . .
H6 H -0.024870 0.364905 0.744422 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2772(2) 0.39767(10) 0.90466(12) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.2621(2) 0.33377(11) 0.91881(14) 0.0287(5) Uani 1 1 d . . . . .
H8 H 0.219213 0.307487 0.877751 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3094(3) 0.30780(12) 0.99282(15) 0.0370(6) Uani 1 1 d . . . . .
H9 H 0.297900 0.264168 1.001983 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3724(3) 0.34536(13) 1.05217(14) 0.0378(6) Uani 1 1 d . . . . .
H10 H 0.403842 0.327701 1.102541 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3905(3) 0.40880(13) 1.03906(14) 0.0346(6) Uani 1 1 d . . . . .
H11 H 0.435055 0.434536 1.080173 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3438(2) 0.43467(12) 0.96618(13) 0.0282(5) Uani 1 1 d . . . . .
H12 H 0.356861 0.478250 0.957527 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0595(2) 0.48302(10) 0.82207(12) 0.0212(4) Uani 1 1 d . . . . .
C14 C -0.0086(2) 0.47254(11) 0.88415(13) 0.0283(5) Uani 1 1 d . . . . .
H14 H 0.020889 0.441018 0.922213 0.034 Uiso 1 1 calc R U . . .
C15 C -0.1187(2) 0.50744(13) 0.89106(15) 0.0363(6) Uani 1 1 d . . . . .
H15 H -0.163884 0.499905 0.933652 0.044 Uiso 1 1 calc R U . . .
C16 C -0.1622(2) 0.55318(13) 0.83580(15) 0.0368(6) Uani 1 1 d . . . . .
H16 H -0.237686 0.577054 0.840386 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0964(3) 0.56447(12) 0.77360(14) 0.0355(6) Uani 1 1 d . . . . .
H17 H -0.126716 0.595925 0.735609 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0132(2) 0.52990(11) 0.76713(13) 0.0283(5) Uani 1 1 d . . . . .
H18 H 0.058194 0.538016 0.724593 0.034 Uiso 1 1 calc R U . . .
Si2 Si 0.81651(6) 0.76787(3) 0.67700(4) 0.02274(14) Uani 1 1 d . . . . .
C21 C 0.8469(2) 0.82269(11) 0.76248(13) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.8803(3) 0.79909(13) 0.83933(15) 0.0385(6) Uani 1 1 d . . . . .
H22 H 0.883659 0.754806 0.847642 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9083(3) 0.83932(16) 0.90331(16) 0.0497(8) Uani 1 1 d . . . . .
H23 H 0.931642 0.822570 0.954973 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9023(3) 0.90396(15) 0.89208(17) 0.0486(7) Uani 1 1 d . . . . .
H24 H 0.921690 0.931577 0.935955 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8683(3) 0.92808(14) 0.81719(18) 0.0455(7) Uani 1 1 d . . . . .
H25 H 0.863419 0.972421 0.809553 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8410(3) 0.88807(12) 0.75285(15) 0.0346(6) Uani 1 1 d . . . . .
H26 H 0.817892 0.905346 0.701452 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7438(2) 0.80691(10) 0.58266(13) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.6096(2) 0.80545(12) 0.55448(14) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.553889 0.784131 0.584084 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5566(3) 0.83450(13) 0.48427(15) 0.0375(6) Uani 1 1 d . . . . .
H29 H 0.465275 0.833286 0.466208 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6372(3) 0.86528(13) 0.44057(15) 0.0389(6) Uani 1 1 d . . . . .
H30 H 0.601058 0.884711 0.392026 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7694(3) 0.86791(13) 0.46702(16) 0.0393(6) Uani 1 1 d . . . . .
H31 H 0.824219 0.889375 0.436926 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8227(2) 0.83920(12) 0.53769(14) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.913959 0.841502 0.555774 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9681(2) 0.72443(10) 0.66542(13) 0.0237(5) Uani 1 1 d . . . . .
C34 C 0.9711(2) 0.68871(12) 0.59779(14) 0.0326(5) Uani 1 1 d . . . . .
H34 H 0.895716 0.686837 0.558130 0.039 Uiso 1 1 calc R U . . .
C35 C 1.0819(3) 0.65583(13) 0.58716(16) 0.0393(6) Uani 1 1 d . . . . .
H35 H 1.081779 0.631566 0.540761 0.047 Uiso 1 1 calc R U . . .
C36 C 1.1920(3) 0.65847(12) 0.64407(16) 0.0389(6) Uani 1 1 d . . . . .
H36 H 1.268117 0.636171 0.636777 0.047 Uiso 1 1 calc R U . . .
C37 C 1.1920(3) 0.69335(13) 0.71148(17) 0.0418(6) Uani 1 1 d . . . . .
H37 H 1.268063 0.695117 0.750683 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0805(2) 0.72602(12) 0.72215(15) 0.0338(5) Uani 1 1 d . . . . .
H38 H 1.081161 0.749818 0.768968 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3250(2) 0.49224(11) 0.78410(12) 0.0250(5) Uani 1 1 d . . . . .
C42 C 0.3954(2) 0.53342(11) 0.76749(12) 0.0232(5) Uani 1 1 d . . . . .
C43 C 0.4740(2) 0.58029(11) 0.74803(12) 0.0237(5) Uani 1 1 d . . . . .
C44 C 0.5422(2) 0.62227(11) 0.73112(12) 0.0243(5) Uani 1 1 d . . . . .
C45 C 0.6226(2) 0.66913(10) 0.71373(12) 0.0241(5) Uani 1 1 d . . . . .
C46 C 0.6966(2) 0.70925(11) 0.69880(13) 0.0266(5) Uani 1 1 d . . . . .
C101 C 0.1976(3) 0.46621(14) 0.49063(16) 0.0451(7) Uani 1 1 d . . . . .
H101 H 0.137233 0.435448 0.509746 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28490(10) 0.50485(4) 0.57216(4) 0.0663(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10341(8) 0.52025(4) 0.42721(4) 0.0539(2) Uani 1 1 d . . . . .
Cl3 Cl 0.30268(8) 0.42427(4) 0.43984(4) 0.0538(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Si1 C41 1.839(2) . ?
Si1 C13 1.858(2) . ?
Si1 C1 1.862(2) . ?
Si1 C7 1.862(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Si2 C46 1.846(2) . ?
Si2 C21 1.860(2) . ?
Si2 C27 1.865(2) . ?
Si2 C33 1.868(2) . ?
C21 C26 1.397(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.400(3) . ?
C27 C28 1.400(3) . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.392(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.206(3) . ?
C42 C43 1.365(3) . ?
C43 C44 1.205(3) . ?
C44 C45 1.366(3) . ?
C45 C46 1.205(3) . ?
C101 Cl1 1.742(3) . ?
C101 Cl3 1.755(3) . ?
C101 Cl2 1.762(3) . ?
C101 H101 1.0000 . ?

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
C41 Si1 C13 106.15(10) . . ?
C41 Si1 C1 109.15(10) . . ?
C13 Si1 C1 110.17(10) . . ?
C41 Si1 C7 107.68(10) . . ?
C13 Si1 C7 110.54(9) . . ?
C1 Si1 C7 112.88(10) . . ?
C6 C1 C2 118.0(2) . . ?
C6 C1 Si1 119.43(17) . . ?
C2 C1 Si1 122.59(17) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 118.0(2) . . ?
C8 C7 Si1 122.43(17) . . ?
C12 C7 Si1 119.50(17) . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 Si1 122.09(17) . . ?
C18 C13 Si1 120.01(16) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C46 Si2 C21 106.89(10) . . ?
C46 Si2 C27 106.73(10) . . ?
C21 Si2 C27 113.60(10) . . ?
C46 Si2 C33 107.63(10) . . ?
C21 Si2 C33 111.07(10) . . ?
C27 Si2 C33 110.58(10) . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 Si2 121.93(18) . . ?
C22 C21 Si2 120.31(19) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 117.7(2) . . ?
C32 C27 Si2 120.61(18) . . ?
C28 C27 Si2 121.69(18) . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 117.6(2) . . ?
C38 C33 Si2 122.61(18) . . ?
C34 C33 Si2 119.80(17) . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.1(2) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C42 C41 Si1 174.1(2) . . ?
C41 C42 C43 179.3(3) . . ?
C44 C43 C42 179.1(3) . . ?
C43 C44 C45 178.1(3) . . ?
C46 C45 C44 178.1(3) . . ?
C45 C46 Si2 177.2(2) . . ?
Cl1 C101 Cl3 110.80(17) . . ?
Cl1 C101 Cl2 110.63(16) . . ?
Cl3 C101 Cl2 110.50(15) . . ?
Cl1 C101 H101 108.3 . . ?
Cl3 C101 H101 108.3 . . ?
Cl2 C101 H101 108.3 . . ?

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
C41 Si1 C1 C6 -149.22(19) . . . . ?
C13 Si1 C1 C6 -33.0(2) . . . . ?
C7 Si1 C1 C6 91.1(2) . . . . ?
C41 Si1 C1 C2 32.3(2) . . . . ?
C13 Si1 C1 C2 148.52(18) . . . . ?
C7 Si1 C1 C2 -87.4(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
Si1 C1 C2 C3 177.78(18) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
Si1 C1 C6 C5 -177.7(2) . . . . ?
C41 Si1 C7 C8 -139.91(19) . . . . ?
C13 Si1 C7 C8 104.53(19) . . . . ?
C1 Si1 C7 C8 -19.4(2) . . . . ?
C41 Si1 C7 C12 43.6(2) . . . . ?
C13 Si1 C7 C12 -72.0(2) . . . . ?
C1 Si1 C7 C12 164.10(17) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
Si1 C7 C8 C9 -175.11(18) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
Si1 C7 C12 C11 175.36(18) . . . . ?
C41 Si1 C13 C14 -136.96(19) . . . . ?
C1 Si1 C13 C14 104.99(19) . . . . ?
C7 Si1 C13 C14 -20.5(2) . . . . ?
C41 Si1 C13 C18 44.5(2) . . . . ?
C1 Si1 C13 C18 -73.6(2) . . . . ?
C7 Si1 C13 C18 160.98(17) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
Si1 C13 C14 C15 -178.55(19) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
Si1 C13 C18 C17 178.29(19) . . . . ?
C46 Si2 C21 C26 -129.9(2) . . . . ?
C27 Si2 C21 C26 -12.5(2) . . . . ?
C33 Si2 C21 C26 112.9(2) . . . . ?
C46 Si2 C21 C22 51.7(2) . . . . ?
C27 Si2 C21 C22 169.17(19) . . . . ?
C33 Si2 C21 C22 -65.4(2) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
Si2 C21 C22 C23 177.4(2) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
Si2 C21 C26 C25 -177.8(2) . . . . ?
C46 Si2 C27 C32 -160.44(19) . . . . ?
C21 Si2 C27 C32 82.0(2) . . . . ?
C33 Si2 C27 C32 -43.6(2) . . . . ?
C46 Si2 C27 C28 19.9(2) . . . . ?
C21 Si2 C27 C28 -97.6(2) . . . . ?
C33 Si2 C27 C28 136.72(19) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
Si2 C27 C28 C29 -179.88(19) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C27 0.5(4) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
Si2 C27 C32 C31 179.4(2) . . . . ?
C46 Si2 C33 C38 -106.5(2) . . . . ?
C21 Si2 C33 C38 10.2(2) . . . . ?
C27 Si2 C33 C38 137.3(2) . . . . ?
C46 Si2 C33 C34 73.5(2) . . . . ?
C21 Si2 C33 C34 -169.80(18) . . . . ?
C27 Si2 C33 C34 -42.7(2) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
Si2 C33 C34 C35 -180.0(2) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C34 C33 C38 C37 0.3(4) . . . . ?
Si2 C33 C38 C37 -179.7(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_ANC41_2
_database_code_depnum_ccdc_archive 'CCDC 1915266'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 mai 2019                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H36 Si'
_chemical_formula_sum            'C34 H36 Si'
_chemical_formula_weight         472.72
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5423(11)
_cell_length_b                   10.4335(14)
_cell_length_c                   16.821(2)
_cell_angle_alpha                76.313(5)
_cell_angle_beta                 77.803(5)
_cell_angle_gamma                83.761(5)
_cell_volume                     1421.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.5398
_cell_measurement_theta_max      27.5274
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             508
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.991

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0702
_diffrn_reflns_av_uneti/neti     0.0601
_diffrn_reflns_number            26302
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_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         2.444
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_reflns_number_total             6444
_reflns_number_gt                5125
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.7359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6444
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.054

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Si1 Si 0.79240(5) 0.27718(4) 0.01497(2) 0.01997(12) Uani 1 1 d . . . . .
C1 C 0.6325(2) 0.25026(18) -0.03997(10) 0.0282(4) Uani 1 1 d . . . . .
H1 H 0.627435 0.330823 -0.085683 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6774(3) 0.1344(2) -0.08322(14) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.685529 0.052150 -0.041306 0.073 Uiso 1 1 calc R U . . .
H2B H 0.780858 0.148046 -0.121595 0.073 Uiso 1 1 calc R U . . .
H2C H 0.594691 0.128862 -0.114504 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4632(2) 0.2404(2) 0.01240(13) 0.0394(5) Uani 1 1 d . . . . .
H3A H 0.387000 0.238038 -0.023274 0.059 Uiso 1 1 calc R U . . .
H3B H 0.435155 0.317246 0.037783 0.059 Uiso 1 1 calc R U . . .
H3C H 0.458881 0.159419 0.056331 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8697(2) 0.12122(17) 0.08074(10) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.924701 0.063294 0.042266 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7343(3) 0.0448(2) 0.14196(12) 0.0421(5) Uani 1 1 d . . . . .
H5A H 0.779850 -0.036095 0.174349 0.063 Uiso 1 1 calc R U . . .
H5B H 0.660502 0.021552 0.110949 0.063 Uiso 1 1 calc R U . . .
H5C H 0.675976 0.099853 0.179778 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9939(3) 0.1480(2) 0.12766(14) 0.0506(6) Uani 1 1 d . . . . .
H6A H 0.942999 0.202988 0.167002 0.076 Uiso 1 1 calc R U . . .
H6B H 1.081910 0.194124 0.087717 0.076 Uiso 1 1 calc R U . . .
H6C H 1.036249 0.063951 0.158237 0.076 Uiso 1 1 calc R U . . .
C7 C 0.9602(2) 0.36839(18) -0.06104(10) 0.0281(4) Uani 1 1 d . . . . .
H7 H 1.026146 0.398699 -0.027255 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0727(3) 0.2796(2) -0.11237(14) 0.0464(5) Uani 1 1 d . . . . .
H8A H 1.014124 0.251531 -0.148925 0.070 Uiso 1 1 calc R U . . .
H8B H 1.111509 0.201590 -0.074657 0.070 Uiso 1 1 calc R U . . .
H8C H 1.164080 0.328919 -0.146259 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8995(3) 0.4923(2) -0.11798(13) 0.0452(5) Uani 1 1 d . . . . .
H9A H 0.990594 0.544181 -0.149481 0.068 Uiso 1 1 calc R U . . .
H9B H 0.824695 0.545597 -0.084158 0.068 Uiso 1 1 calc R U . . .
H9C H 0.844451 0.466593 -0.156817 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6974(2) 0.38391(16) 0.08784(10) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.62751(19) 0.44848(15) 0.13718(9) 0.0212(3) Uani 1 1 d . . . . .
C12 C 0.54556(19) 0.52152(15) 0.19251(9) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.46967(19) 0.58626(15) 0.23995(9) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.37936(19) 0.66018(15) 0.29266(9) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.29788(18) 0.72490(15) 0.33792(9) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.19726(18) 0.80584(14) 0.39280(9) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.26835(17) 0.94287(15) 0.37077(9) 0.0167(3) Uani 1 1 d . . . . .
C18 C 0.2912(2) 1.01401(16) 0.28828(9) 0.0239(3) Uani 1 1 d . . . . .
H18 H 0.267957 0.975908 0.246393 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3472(2) 1.13940(18) 0.26683(11) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.359947 1.187684 0.210625 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3848(2) 1.19485(18) 0.32701(11) 0.0313(4) Uani 1 1 d . . . . .
H20 H 0.424295 1.280683 0.312132 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3645(2) 1.12491(17) 0.40856(11) 0.0279(4) Uani 1 1 d . . . . .
H21 H 0.390504 1.162606 0.449959 0.034 Uiso 1 1 calc R U . . .
C22 C 0.30634(19) 0.99949(16) 0.43057(9) 0.0211(3) Uani 1 1 d . . . . .
H22 H 0.292439 0.952116 0.487003 0.025 Uiso 1 1 calc R U . . .
C23 C 0.02455(18) 0.82025(15) 0.37570(9) 0.0182(3) Uani 1 1 d . . . . .
C24 C -0.06667(19) 0.93867(16) 0.37275(9) 0.0225(3) Uani 1 1 d . . . . .
H24 H -0.021651 1.013739 0.379678 0.027 Uiso 1 1 calc R U . . .
C25 C -0.2230(2) 0.94910(18) 0.35980(10) 0.0277(4) Uani 1 1 d . . . . .
H25 H -0.284287 1.031008 0.357919 0.033 Uiso 1 1 calc R U . . .
C26 C -0.2895(2) 0.8410(2) 0.34965(11) 0.0320(4) Uani 1 1 d . . . . .
H26 H -0.396384 0.848217 0.340436 0.038 Uiso 1 1 calc R U . . .
C27 C -0.2004(2) 0.7227(2) 0.35294(13) 0.0380(4) Uani 1 1 d . . . . .
H27 H -0.246289 0.648024 0.346130 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0445(2) 0.71129(18) 0.36607(11) 0.0302(4) Uani 1 1 d . . . . .
H28 H 0.015679 0.628806 0.368532 0.036 Uiso 1 1 calc R U . . .
C29 C 0.19978(18) 0.73700(14) 0.48470(9) 0.0181(3) Uani 1 1 d . . . . .
C30 C 0.0657(2) 0.74438(17) 0.54679(10) 0.0261(4) Uani 1 1 d . . . . .
H30 H -0.032260 0.785686 0.532433 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0739(2) 0.69157(19) 0.63013(10) 0.0333(4) Uani 1 1 d . . . . .
H31 H -0.018606 0.697106 0.672264 0.040 Uiso 1 1 calc R U . . .
C32 C 0.2147(2) 0.63159(18) 0.65171(10) 0.0325(4) Uani 1 1 d . . . . .
H32 H 0.220173 0.596864 0.708667 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3489(2) 0.62189(17) 0.59003(10) 0.0291(4) Uani 1 1 d . . . . .
H33 H 0.446178 0.579280 0.604641 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3412(2) 0.67449(16) 0.50690(10) 0.0232(3) Uani 1 1 d . . . . .
H34 H 0.433413 0.667623 0.464851 0.028 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Si1 C10 1.8522(16) . ?
Si1 C4 1.8790(17) . ?
Si1 C1 1.8808(17) . ?
Si1 C7 1.8816(18) . ?
C1 C3 1.526(3) . ?
C1 C2 1.528(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.530(3) . ?
C4 C6 1.533(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.528(3) . ?
C7 C8 1.537(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.211(2) . ?
C11 C12 1.372(2) . ?
C12 C13 1.206(2) . ?
C13 C14 1.372(2) . ?
C14 C15 1.199(2) . ?
C15 C16 1.477(2) . ?
C16 C17 1.547(2) . ?
C16 C29 1.546(2) . ?
C16 C23 1.547(2) . ?
C17 C22 1.388(2) . ?
C17 C18 1.394(2) . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 C28 1.393(2) . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 C34 1.388(2) . ?
C30 C31 1.393(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 H34 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
C10 Si1 C4 106.14(7) . . ?
C10 Si1 C1 106.64(8) . . ?
C4 Si1 C1 113.54(8) . . ?
C10 Si1 C7 107.57(8) . . ?
C4 Si1 C7 111.65(8) . . ?
C1 Si1 C7 110.89(8) . . ?
C3 C1 C2 110.74(16) . . ?
C3 C1 Si1 115.63(12) . . ?
C2 C1 Si1 112.57(14) . . ?
C3 C1 H1 105.7 . . ?
C2 C1 H1 105.7 . . ?
Si1 C1 H1 105.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 110.12(16) . . ?
C5 C4 Si1 112.27(13) . . ?
C6 C4 Si1 112.00(14) . . ?
C5 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
Si1 C4 H4 107.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.85(16) . . ?
C9 C7 Si1 112.57(13) . . ?
C8 C7 Si1 112.77(13) . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
Si1 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 175.93(15) . . ?
C10 C11 C12 178.84(18) . . ?
C13 C12 C11 178.04(17) . . ?
C12 C13 C14 178.19(17) . . ?
C15 C14 C13 178.68(17) . . ?
C14 C15 C16 179.32(16) . . ?
C15 C16 C17 107.57(12) . . ?
C15 C16 C29 109.09(12) . . ?
C17 C16 C29 110.77(11) . . ?
C15 C16 C23 108.37(12) . . ?
C17 C16 C23 110.18(12) . . ?
C29 C16 C23 110.77(12) . . ?
C22 C17 C18 118.59(14) . . ?
C22 C17 C16 122.39(13) . . ?
C18 C17 C16 118.99(13) . . ?
C19 C18 C17 120.68(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.20(15) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.65(16) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.32(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.53(15) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C28 118.56(15) . . ?
C24 C23 C16 121.42(14) . . ?
C28 C23 C16 119.98(14) . . ?
C23 C24 C25 120.79(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.14(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.57(16) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.70(18) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.23(17) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 118.90(14) . . ?
C30 C29 C16 121.05(13) . . ?
C34 C29 C16 119.89(13) . . ?
C29 C30 C31 120.39(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.38(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.74(15) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.99(16) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.59(15) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Si1 C1 C3 -35.03(16) . . . . ?
C4 Si1 C1 C3 81.49(16) . . . . ?
C7 Si1 C1 C3 -151.86(14) . . . . ?
C10 Si1 C1 C2 -163.70(13) . . . . ?
C4 Si1 C1 C2 -47.17(16) . . . . ?
C7 Si1 C1 C2 79.48(15) . . . . ?
C10 Si1 C4 C5 63.98(15) . . . . ?
C1 Si1 C4 C5 -52.84(15) . . . . ?
C7 Si1 C4 C5 -179.09(13) . . . . ?
C10 Si1 C4 C6 -60.52(15) . . . . ?
C1 Si1 C4 C6 -177.34(13) . . . . ?
C7 Si1 C4 C6 56.41(16) . . . . ?
C10 Si1 C7 C9 -66.59(15) . . . . ?
C4 Si1 C7 C9 177.35(13) . . . . ?
C1 Si1 C7 C9 49.67(15) . . . . ?
C10 Si1 C7 C8 167.08(14) . . . . ?
C4 Si1 C7 C8 51.02(16) . . . . ?
C1 Si1 C7 C8 -76.67(16) . . . . ?
C15 C16 C17 C22 -127.42(15) . . . . ?
C29 C16 C17 C22 -8.28(19) . . . . ?
C23 C16 C17 C22 114.65(15) . . . . ?
C15 C16 C17 C18 54.40(17) . . . . ?
C29 C16 C17 C18 173.54(13) . . . . ?
C23 C16 C17 C18 -63.54(17) . . . . ?
C22 C17 C18 C19 -1.4(2) . . . . ?
C16 C17 C18 C19 176.90(15) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
C16 C17 C22 C21 -177.65(14) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C15 C16 C23 C24 -139.70(14) . . . . ?
C17 C16 C23 C24 -22.26(18) . . . . ?
C29 C16 C23 C24 100.67(16) . . . . ?
C15 C16 C23 C28 42.79(19) . . . . ?
C17 C16 C23 C28 160.23(14) . . . . ?
C29 C16 C23 C28 -76.85(17) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C16 C23 C24 C25 -178.08(14) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 -0.4(3) . . . . ?
C24 C23 C28 C27 0.7(3) . . . . ?
C16 C23 C28 C27 178.30(16) . . . . ?
C15 C16 C29 C30 -145.67(15) . . . . ?
C17 C16 C29 C30 96.11(17) . . . . ?
C23 C16 C29 C30 -26.47(19) . . . . ?
C15 C16 C29 C34 38.93(19) . . . . ?
C17 C16 C29 C34 -79.29(17) . . . . ?
C23 C16 C29 C34 158.13(14) . . . . ?
C34 C29 C30 C31 1.0(2) . . . . ?
C16 C29 C30 C31 -174.50(15) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C30 C29 C34 C33 -0.9(2) . . . . ?
C16 C29 C34 C33 174.56(14) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_IC726F2
_database_code_depnum_ccdc_archive 'CCDC 1920652'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;



#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H26'
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5611(8)
_cell_length_b                   10.3957(10)
_cell_length_c                   14.5334(13)
_cell_angle_alpha                94.453(3)
_cell_angle_beta                 104.612(3)
_cell_angle_gamma                98.456(3)
_cell_volume                     1229.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.4961
_cell_measurement_theta_max      27.5185
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             460
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.996

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0414
_diffrn_reflns_av_uneti/neti     0.0366
_diffrn_reflns_number            22961
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             5570
_reflns_number_gt                4477
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.6251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5570
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 0.15346(15) 0.77478(13) 0.60417(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.20698(15) 0.78517(13) 0.51098(10) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.19351(18) 0.67099(15) 0.44985(11) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.154263 0.588313 0.466842 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2372(2) 0.67798(17) 0.36442(11) 0.0347(4) Uani 1 1 d . . . . .
H4 H 0.226609 0.600160 0.322851 0.042 Uiso 1 1 calc R U . . .
C5 C 0.29621(19) 0.79770(18) 0.33962(11) 0.0352(4) Uani 1 1 d . . . . .
H5 H 0.325669 0.802185 0.281003 0.042 Uiso 1 1 calc R U . . .
C6 C 0.31219(18) 0.91061(17) 0.40012(11) 0.0330(3) Uani 1 1 d . . . . .
H6 H 0.354008 0.992730 0.383387 0.040 Uiso 1 1 calc R U . . .
C7 C 0.26734(17) 0.90497(14) 0.48573(10) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.278082 0.983217 0.526880 0.031 Uiso 1 1 calc R U . . .
C8 C 0.20258(16) 0.90742(13) 0.66898(9) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.36255(17) 0.94714(14) 0.72610(10) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.441326 0.891652 0.725961 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40775(19) 1.06667(15) 0.78303(11) 0.0311(3) Uani 1 1 d . . . . .
H10 H 0.517081 1.092412 0.821853 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2946(2) 1.14895(15) 0.78375(11) 0.0336(3) Uani 1 1 d . . . . .
H11 H 0.325685 1.230576 0.823346 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1363(2) 1.11146(15) 0.72645(12) 0.0337(3) Uani 1 1 d . . . . .
H12 H 0.058452 1.167961 0.726067 0.040 Uiso 1 1 calc R U . . .
C13 C 0.09026(18) 0.99118(14) 0.66927(11) 0.0273(3) Uani 1 1 d . . . . .
H13 H -0.018913 0.966141 0.630087 0.033 Uiso 1 1 calc R U . . .
C14 C -0.03305(16) 0.72762(13) 0.58403(10) 0.0235(3) Uani 1 1 d . . . . .
C15 C -0.14028(18) 0.73021(16) 0.49545(12) 0.0323(3) Uani 1 1 d . . . . .
H15 H -0.098889 0.754928 0.443397 0.039 Uiso 1 1 calc R U . . .
C16 C -0.3092(2) 0.69656(18) 0.48241(15) 0.0445(4) Uani 1 1 d . . . . .
H16 H -0.382269 0.696891 0.421223 0.053 Uiso 1 1 calc R U . . .
C17 C -0.3700(2) 0.66295(17) 0.55797(16) 0.0465(5) Uani 1 1 d . . . . .
H17 H -0.484981 0.641524 0.549216 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2640(2) 0.66040(17) 0.64631(15) 0.0420(4) Uani 1 1 d . . . . .
H18 H -0.306098 0.637362 0.698467 0.050 Uiso 1 1 calc R U . . .
C19 C -0.09536(19) 0.69145(15) 0.65950(12) 0.0323(3) Uani 1 1 d . . . . .
H19 H -0.022756 0.687893 0.720266 0.039 Uiso 1 1 calc R U . . .
C20 C 0.24067(17) 0.67889(13) 0.65720(10) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.32017(18) 0.60894(14) 0.70395(10) 0.0263(3) Uani 1 1 d . . . . .
C22 C 0.42067(18) 0.53670(14) 0.75918(11) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.51740(18) 0.48073(14) 0.80889(10) 0.0267(3) Uani 1 1 d . . . . .
C24 C 0.62986(18) 0.41749(14) 0.86392(10) 0.0266(3) Uani 1 1 d . . . . .
C25 C 0.72933(18) 0.36152(14) 0.91131(10) 0.0264(3) Uani 1 1 d . . . . .
C26 C 0.84463(19) 0.29297(14) 0.96790(10) 0.0275(3) Uani 1 1 d . . . . .
C27 C 0.7955(2) 0.21405(15) 1.03380(10) 0.0319(3) Uani 1 1 d . . . . .
C28 C 0.9092(2) 0.14702(17) 1.08766(11) 0.0380(4) Uani 1 1 d . . . . .
H28 H 0.877148 0.092595 1.131623 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0681(2) 0.15792(18) 1.07855(12) 0.0418(4) Uani 1 1 d . . . . .
C30 C 1.1142(2) 0.23807(18) 1.01424(12) 0.0406(4) Uani 1 1 d . . . . .
H30 H 1.223212 0.246359 1.008488 0.049 Uiso 1 1 calc R U . . .
C31 C 1.00554(19) 0.30668(15) 0.95790(11) 0.0316(3) Uani 1 1 d . . . . .
C32 C 0.6257(2) 0.20345(19) 1.04691(12) 0.0413(4) Uani 1 1 d . . . . .
H32A H 0.545950 0.158243 0.988401 0.062 Uiso 1 1 calc R U . . .
H32B H 0.601997 0.291390 1.060130 0.062 Uiso 1 1 calc R U . . .
H32C H 0.618255 0.153825 1.100742 0.062 Uiso 1 1 calc R U . . .
C33 C 1.1876(3) 0.0826(2) 1.13775(14) 0.0600(6) Uani 1 1 d . . . . .
H33A H 1.153047 -0.011340 1.116082 0.090 Uiso 1 1 calc R U . . .
H33B H 1.189737 0.099228 1.205392 0.090 Uiso 1 1 calc R U . . .
H33C H 1.297448 0.111146 1.130062 0.090 Uiso 1 1 calc R U . . .
C34 C 1.0581(2) 0.39288(17) 0.88898(13) 0.0395(4) Uani 1 1 d . . . . .
H34A H 1.177730 0.406060 0.901665 0.059 Uiso 1 1 calc R U . . .
H34B H 1.023286 0.477746 0.897075 0.059 Uiso 1 1 calc R U . . .
H34C H 1.007747 0.351045 0.823239 0.059 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C20 1.4809(17) . ?
C1 C2 1.5419(18) . ?
C1 C14 1.5451(18) . ?
C1 C8 1.5470(19) . ?
C2 C7 1.389(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3894(19) . ?
C8 C9 1.3936(19) . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C19 1.389(2) . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.2010(19) . ?
C21 C22 1.3725(19) . ?
C22 C23 1.205(2) . ?
C23 C24 1.3704(19) . ?
C24 C25 1.204(2) . ?
C25 C26 1.4307(19) . ?
C26 C31 1.409(2) . ?
C26 C27 1.411(2) . ?
C27 C28 1.395(2) . ?
C27 C32 1.503(2) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C33 1.516(2) . ?
C30 C31 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.502(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C20 C1 C2 107.83(10) . . ?
C20 C1 C14 108.79(11) . . ?
C2 C1 C14 111.95(11) . . ?
C20 C1 C8 107.62(11) . . ?
C2 C1 C8 111.18(11) . . ?
C14 C1 C8 109.34(10) . . ?
C7 C2 C3 119.05(13) . . ?
C7 C2 C1 121.81(12) . . ?
C3 C2 C1 119.14(12) . . ?
C4 C3 C2 120.27(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.27(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.86(15) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.40(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.14(14) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C8 C9 118.61(13) . . ?
C13 C8 C1 120.95(12) . . ?
C9 C8 C1 120.41(12) . . ?
C10 C9 C8 120.63(14) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.42(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.50(14) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.24(14) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.60(14) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.27(14) . . ?
C15 C14 C1 122.04(13) . . ?
C19 C14 C1 118.49(13) . . ?
C14 C15 C16 120.18(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.17(17) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.92(15) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.28(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.16(16) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C1 175.07(15) . . ?
C20 C21 C22 175.71(16) . . ?
C23 C22 C21 175.47(16) . . ?
C22 C23 C24 178.58(16) . . ?
C25 C24 C23 179.20(16) . . ?
C24 C25 C26 178.74(17) . . ?
C31 C26 C27 121.15(13) . . ?
C31 C26 C25 119.59(14) . . ?
C27 C26 C25 119.25(14) . . ?
C28 C27 C26 118.41(15) . . ?
C28 C27 C32 120.54(15) . . ?
C26 C27 C32 121.05(13) . . ?
C29 C28 C27 121.57(17) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.87(14) . . ?
C28 C29 C33 120.00(18) . . ?
C30 C29 C33 121.13(18) . . ?
C29 C30 C31 122.14(17) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 117.84(16) . . ?
C30 C31 C34 121.21(15) . . ?
C26 C31 C34 120.94(14) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C20 C1 C2 C7 -127.00(13) . . . . ?
C14 C1 C2 C7 113.37(14) . . . . ?
C8 C1 C2 C7 -9.25(17) . . . . ?
C20 C1 C2 C3 53.40(16) . . . . ?
C14 C1 C2 C3 -66.24(15) . . . . ?
C8 C1 C2 C3 171.15(12) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 178.49(13) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 -179.03(12) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C20 C1 C8 C13 -144.23(13) . . . . ?
C2 C1 C8 C13 97.89(14) . . . . ?
C14 C1 C8 C13 -26.22(17) . . . . ?
C20 C1 C8 C9 37.87(16) . . . . ?
C2 C1 C8 C9 -80.01(15) . . . . ?
C14 C1 C8 C9 155.88(12) . . . . ?
C13 C8 C9 C10 1.0(2) . . . . ?
C1 C8 C9 C10 178.95(13) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C9 C8 C13 C12 -0.9(2) . . . . ?
C1 C8 C13 C12 -178.79(13) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C20 C1 C14 C15 -135.41(14) . . . . ?
C2 C1 C14 C15 -16.34(18) . . . . ?
C8 C1 C14 C15 107.32(15) . . . . ?
C20 C1 C14 C19 49.77(16) . . . . ?
C2 C1 C14 C19 168.83(12) . . . . ?
C8 C1 C14 C19 -67.51(15) . . . . ?
C19 C14 C15 C16 -0.1(2) . . . . ?
C1 C14 C15 C16 -174.88(14) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C15 C14 C19 C18 -1.1(2) . . . . ?
C1 C14 C19 C18 173.88(14) . . . . ?
C17 C18 C19 C14 1.2(2) . . . . ?
C31 C26 C27 C28 -1.5(2) . . . . ?
C25 C26 C27 C28 179.40(14) . . . . ?
C31 C26 C27 C32 177.75(14) . . . . ?
C25 C26 C27 C32 -1.4(2) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C32 C27 C28 C29 -178.34(16) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C27 C28 C29 C33 -179.48(16) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C33 C29 C30 C31 178.95(16) . . . . ?
C29 C30 C31 C26 0.1(2) . . . . ?
C29 C30 C31 C34 179.91(15) . . . . ?
C27 C26 C31 C30 1.0(2) . . . . ?
C25 C26 C31 C30 -179.90(13) . . . . ?
C27 C26 C31 C34 -178.82(14) . . . . ?
C25 C26 C31 C34 0.3(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_ANC42
_database_code_depnum_ccdc_archive 'CCDC 1908077'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ. Rennes
France
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H14'
_chemical_formula_sum            'C14 H14'
_chemical_formula_weight         182.25
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5855(9)
_cell_length_b                   8.3989(11)
_cell_length_c                   17.377(2)
_cell_angle_alpha                90.902(5)
_cell_angle_beta                 91.564(5)
_cell_angle_gamma                91.339(4)
_cell_volume                     1106.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.4260
_cell_measurement_theta_max      27.5963
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             392
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.984

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0363
_diffrn_reflns_av_uneti/neti     0.0314
_diffrn_reflns_number            21175
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             4978
_reflns_number_gt                4166
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+0.4906P] 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         4978
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.046

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 0.87165(17) 0.59057(16) 0.35739(8) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.87410(18) 0.75198(16) 0.38123(8) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.92705(19) 0.86648(17) 0.32942(8) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.927045 0.975573 0.344707 0.032 Uiso 1 1 calc R U . . .
C4 C 0.98025(18) 0.82620(17) 0.25563(8) 0.0262(3) Uani 1 1 d . . . . .
C5 C 0.97739(19) 0.66670(18) 0.23362(8) 0.0273(3) Uani 1 1 d . . . . .
H5 H 1.014007 0.638292 0.183500 0.033 Uiso 1 1 calc R U . . .
C6 C 0.92249(18) 0.54675(17) 0.28270(8) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.8214(2) 0.79796(19) 0.46132(9) 0.0325(3) Uani 1 1 d . . . . .
H7A H 0.831728 0.913901 0.468037 0.049 Uiso 1 1 calc R U . . .
H7B H 0.899107 0.746898 0.499035 0.049 Uiso 1 1 calc R U . . .
H7C H 0.699080 0.763000 0.469025 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0408(2) 0.9528(2) 0.20106(9) 0.0355(4) Uani 1 1 d . . . . .
H8A H 0.953851 1.037189 0.198769 0.053 Uiso 1 1 calc R U . . .
H8B H 1.052814 0.905481 0.149608 0.053 Uiso 1 1 calc R U . . .
H8C H 1.154945 0.997861 0.219327 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9199(2) 0.37493(19) 0.25674(10) 0.0368(4) Uani 1 1 d . . . . .
H9A H 0.922381 0.368927 0.200418 0.055 Uiso 1 1 calc R U . . .
H9B H 0.812324 0.321562 0.274266 0.055 Uiso 1 1 calc R U . . .
H9C H 1.023352 0.322380 0.278641 0.055 Uiso 1 1 calc R U . . .
C10 C 0.81721(19) 0.47038(17) 0.40987(8) 0.0255(3) Uani 1 1 d . . . . .
C11 C 0.76900(19) 0.37067(17) 0.45452(8) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.71326(19) 0.25889(17) 0.50594(8) 0.0261(3) Uani 1 1 d . . . . .
C13 C 0.6655(2) 0.16370(17) 0.55244(8) 0.0280(3) Uani 1 1 d . . . . .
C14 C 0.6096(2) 0.0481(2) 0.60969(9) 0.0363(4) Uani 1 1 d . . . . .
H14A H 0.713713 -0.000300 0.633335 0.054 Uiso 1 1 calc R U . . .
H14B H 0.534585 -0.034962 0.584532 0.054 Uiso 1 1 calc R U . . .
H14C H 0.543133 0.102354 0.649517 0.054 Uiso 1 1 calc R U . . .
C21 C 0.37530(17) 1.08720(15) 0.89285(7) 0.0203(3) Uani 1 1 d . . . . .
C22 C 0.29057(18) 1.03342(15) 0.95932(8) 0.0219(3) Uani 1 1 d . . . . .
C23 C 0.23545(18) 1.14592(16) 1.01235(8) 0.0239(3) Uani 1 1 d . . . . .
H23 H 0.179460 1.110712 1.057485 0.029 Uiso 1 1 calc R U . . .
C24 C 0.25980(19) 1.30914(17) 1.00136(8) 0.0242(3) Uani 1 1 d . . . . .
C25 C 0.34063(19) 1.35900(16) 0.93459(8) 0.0237(3) Uani 1 1 d . . . . .
H25 H 0.356459 1.469868 0.926247 0.028 Uiso 1 1 calc R U . . .
C26 C 0.39889(18) 1.25134(16) 0.87975(7) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.2616(2) 0.85802(16) 0.97203(9) 0.0281(3) Uani 1 1 d . . . . .
H27A H 0.196104 0.842552 1.019292 0.042 Uiso 1 1 calc R U . . .
H27B H 0.375828 0.806489 0.976862 0.042 Uiso 1 1 calc R U . . .
H27C H 0.193842 0.810795 0.928219 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2006(2) 1.42673(18) 1.06121(9) 0.0333(3) Uani 1 1 d . . . . .
H28A H 0.243107 1.533923 1.048433 0.050 Uiso 1 1 calc R U . . .
H28B H 0.248797 1.397929 1.111871 0.050 Uiso 1 1 calc R U . . .
H28C H 0.071478 1.424767 1.062230 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4854(2) 1.30791(17) 0.80792(8) 0.0285(3) Uani 1 1 d . . . . .
H29A H 0.487587 1.424600 0.807456 0.043 Uiso 1 1 calc R U . . .
H29B H 0.418524 1.266358 0.762596 0.043 Uiso 1 1 calc R U . . .
H29C H 0.606354 1.269615 0.806898 0.043 Uiso 1 1 calc R U . . .
C30 C 0.43678(18) 0.97270(16) 0.83848(8) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.48898(18) 0.87381(16) 0.79412(8) 0.0240(3) Uani 1 1 d . . . . .
C32 C 0.54697(19) 0.76012(16) 0.74324(8) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.5941(2) 0.66121(17) 0.69822(8) 0.0274(3) Uani 1 1 d . . . . .
C34 C 0.6467(2) 0.5390(2) 0.64294(9) 0.0357(4) Uani 1 1 d . . . . .
H34A H 0.542228 0.497096 0.614265 0.054 Uiso 1 1 calc R U . . .
H34B H 0.703328 0.452178 0.670575 0.054 Uiso 1 1 calc R U . . .
H34C H 0.729912 0.585807 0.607009 0.054 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.4099(19) . ?
C1 C2 1.4109(19) . ?
C1 C10 1.4323(19) . ?
C2 C3 1.388(2) . ?
C2 C7 1.5055(19) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 C8 1.507(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.505(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.208(2) . ?
C11 C12 1.374(2) . ?
C12 C13 1.203(2) . ?
C13 C14 1.465(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C26 1.4089(18) . ?
C21 C22 1.4124(18) . ?
C21 C30 1.4321(18) . ?
C22 C23 1.3889(19) . ?
C22 C27 1.5051(18) . ?
C23 C24 1.3958(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3926(19) . ?
C24 C28 1.5075(19) . ?
C25 C26 1.3913(19) . ?
C25 H25 0.9500 . ?
C26 C29 1.5044(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.2053(19) . ?
C31 C32 1.3789(19) . ?
C32 C33 1.199(2) . ?
C33 C34 1.465(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C6 C1 C2 120.69(13) . . ?
C6 C1 C10 119.86(13) . . ?
C2 C1 C10 119.45(12) . . ?
C3 C2 C1 118.49(13) . . ?
C3 C2 C7 121.05(13) . . ?
C1 C2 C7 120.46(13) . . ?
C2 C3 C4 121.97(13) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.47(13) . . ?
C5 C4 C8 120.65(13) . . ?
C3 C4 C8 120.88(14) . . ?
C4 C5 C6 122.10(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.27(13) . . ?
C5 C6 C9 120.69(13) . . ?
C1 C6 C9 121.04(13) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 178.88(15) . . ?
C10 C11 C12 179.21(16) . . ?
C13 C12 C11 178.36(16) . . ?
C12 C13 C14 179.21(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C21 C22 120.65(12) . . ?
C26 C21 C30 120.16(12) . . ?
C22 C21 C30 119.20(12) . . ?
C23 C22 C21 118.47(12) . . ?
C23 C22 C27 121.10(12) . . ?
C21 C22 C27 120.43(12) . . ?
C22 C23 C24 122.00(12) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 118.35(12) . . ?
C25 C24 C28 121.55(13) . . ?
C23 C24 C28 120.10(12) . . ?
C26 C25 C24 121.98(12) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 118.53(12) . . ?
C25 C26 C29 121.08(12) . . ?
C21 C26 C29 120.39(12) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C21 178.45(15) . . ?
C30 C31 C32 179.42(16) . . ?
C33 C32 C31 178.65(16) . . ?
C32 C33 C34 178.48(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C6 C1 C2 C3 0.2(2) . . . . ?
C10 C1 C2 C3 -179.91(13) . . . . ?
C6 C1 C2 C7 -179.38(13) . . . . ?
C10 C1 C2 C7 0.5(2) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C7 C2 C3 C4 178.48(14) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C3 C4 C8 -178.72(14) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C8 C4 C5 C6 179.89(14) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C9 179.59(14) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C10 C1 C6 C5 -178.98(13) . . . . ?
C2 C1 C6 C9 -179.87(13) . . . . ?
C10 C1 C6 C9 0.3(2) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
C30 C21 C22 C23 178.51(12) . . . . ?
C26 C21 C22 C27 178.43(12) . . . . ?
C30 C21 C22 C27 -1.4(2) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C27 C22 C23 C24 -179.47(13) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C22 C23 C24 C28 -178.92(14) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C28 C24 C25 C26 178.69(14) . . . . ?
C24 C25 C26 C21 -0.2(2) . . . . ?
C24 C25 C26 C29 179.81(13) . . . . ?
C22 C21 C26 C25 1.5(2) . . . . ?
C30 C21 C26 C25 -178.72(13) . . . . ?
C22 C21 C26 C29 -178.54(13) . . . . ?
C30 C21 C26 C29 1.2(2) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 3 (ANC42)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# 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_RMA43
_database_code_depnum_ccdc_archive 'CCDC 1908076'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ. Rennes
France
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12'
_chemical_formula_sum            'C16 H12'
_chemical_formula_weight         204.26
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3055(16)
_cell_length_b                   10.3538(15)
_cell_length_c                   18.151(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1748.8(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    150
_cell_measurement_reflns_used    7576
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             648
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.971

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0274
_diffrn_reflns_av_uneti/neti     0.0316
_diffrn_reflns_number            10436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3996
_reflns_number_gt                3603
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.2511P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.025(3)
_refine_ls_number_reflns         3996
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.034

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ...........................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
C1 C 1.0209(2) 0.0869(2) 0.75934(12) 0.0373(5) Uani 1 1 d . . . . .
H1A H 1.110662 0.072165 0.732417 0.056 Uiso 1 1 calc R U . . .
H1B H 0.970751 0.004518 0.766175 0.056 Uiso 1 1 calc R U . . .
H1C H 1.042404 0.124855 0.807554 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9298(2) 0.17493(19) 0.71751(11) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.8562(2) 0.24965(18) 0.68427(10) 0.0278(4) Uani 1 1 d . . . . .
C4 C 0.77443(19) 0.34045(17) 0.64753(10) 0.0262(4) Uani 1 1 d . . . . .
C5 C 0.70498(18) 0.42136(17) 0.61652(10) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.62096(17) 0.52568(16) 0.58096(9) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.63806(18) 0.64527(17) 0.63134(10) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.70816(19) 0.75657(18) 0.60925(11) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.742450 0.763986 0.560130 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7288(2) 0.8582(2) 0.65888(13) 0.0385(5) Uani 1 1 d . . . . .
H9 H 0.777875 0.933924 0.643453 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6782(2) 0.8491(2) 0.73001(13) 0.0430(5) Uani 1 1 d . . . . .
H10 H 0.692972 0.918136 0.763623 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6058(2) 0.7388(2) 0.75248(13) 0.0441(5) Uani 1 1 d . . . . .
H11 H 0.569461 0.732798 0.801272 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5865(2) 0.6375(2) 0.70378(11) 0.0337(4) Uani 1 1 d . . . . .
H12 H 0.537727 0.561780 0.719591 0.040 Uiso 1 1 calc R U . . .
C13 C 0.68073(18) 0.55178(15) 0.50312(10) 0.0228(4) Uani 1 1 d . . . . .
C14 C 0.8249(2) 0.53004(19) 0.48752(12) 0.0320(4) Uani 1 1 d . . . . .
H14 H 0.886948 0.498910 0.525097 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8792(2) 0.5534(2) 0.41738(14) 0.0417(5) Uani 1 1 d . . . . .
H15 H 0.977443 0.536347 0.407089 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7912(3) 0.6012(2) 0.36275(12) 0.0416(5) Uani 1 1 d . . . . .
H16 H 0.828490 0.616997 0.314863 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6488(3) 0.6260(2) 0.37806(11) 0.0401(5) Uani 1 1 d . . . . .
H17 H 0.588136 0.660369 0.340831 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5938(2) 0.60084(19) 0.44764(10) 0.0318(4) Uani 1 1 d . . . . .
H18 H 0.495203 0.617440 0.457447 0.038 Uiso 1 1 calc R U . . .
C19 C 0.46271(18) 0.48152(16) 0.57502(9) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.35000(19) 0.56905(18) 0.58133(11) 0.0271(4) Uani 1 1 d . . . . .
H20 H 0.369747 0.657331 0.591366 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2086(2) 0.52814(18) 0.57304(12) 0.0330(4) Uani 1 1 d . . . . .
H21 H 0.132502 0.588908 0.576857 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1780(2) 0.4001(2) 0.55933(13) 0.0372(5) Uani 1 1 d . . . . .
H22 H 0.081184 0.372032 0.555046 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2895(2) 0.31286(18) 0.55188(12) 0.0366(5) Uani 1 1 d . . . . .
H23 H 0.269181 0.224731 0.541685 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4311(2) 0.35331(18) 0.55920(10) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.506974 0.292807 0.553345 0.033 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.458(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.196(3) . ?
C3 C4 1.381(2) . ?
C4 C5 1.199(2) . ?
C5 C6 1.481(2) . ?
C6 C13 1.542(2) . ?
C6 C19 1.546(2) . ?
C6 C7 1.548(2) . ?
C7 C8 1.384(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(3) . ?
C13 C14 1.389(2) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(2) . ?
C19 C20 1.391(2) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 H24 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 178.4(2) . . ?
C2 C3 C4 177.4(2) . . ?
C5 C4 C3 178.5(2) . . ?
C4 C5 C6 177.31(19) . . ?
C5 C6 C13 109.67(14) . . ?
C5 C6 C19 108.52(14) . . ?
C13 C6 C19 109.36(14) . . ?
C5 C6 C7 105.77(14) . . ?
C13 C6 C7 111.35(14) . . ?
C19 C6 C7 112.08(14) . . ?
C8 C7 C12 118.77(17) . . ?
C8 C7 C6 122.93(16) . . ?
C12 C7 C6 118.22(17) . . ?
C7 C8 C9 120.29(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 118.32(18) . . ?
C18 C13 C6 121.23(15) . . ?
C14 C13 C6 120.43(16) . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.90(19) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.66(16) . . ?
C24 C19 C6 119.92(15) . . ?
C20 C19 C6 121.33(15) . . ?
C21 C20 C19 120.41(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.52(18) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.41(18) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.37(17) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.59(17) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C6 C7 C8 114.66(18) . . . . ?
C13 C6 C7 C8 -4.4(2) . . . . ?
C19 C6 C7 C8 -127.26(17) . . . . ?
C5 C6 C7 C12 -61.98(19) . . . . ?
C13 C6 C7 C12 178.95(15) . . . . ?
C19 C6 C7 C12 56.1(2) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C8 C9 -175.64(16) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C6 C7 C12 C11 176.47(17) . . . . ?
C5 C6 C13 C18 152.78(16) . . . . ?
C19 C6 C13 C18 33.9(2) . . . . ?
C7 C6 C13 C18 -90.51(18) . . . . ?
C5 C6 C13 C14 -29.1(2) . . . . ?
C19 C6 C13 C14 -147.99(16) . . . . ?
C7 C6 C13 C14 87.61(19) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C6 C13 C14 C15 179.98(16) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C6 C13 C18 C17 178.99(18) . . . . ?
C5 C6 C19 C24 -37.4(2) . . . . ?
C13 C6 C19 C24 82.22(19) . . . . ?
C7 C6 C19 C24 -153.81(16) . . . . ?
C5 C6 C19 C20 146.07(16) . . . . ?
C13 C6 C19 C20 -94.34(19) . . . . ?
C7 C6 C19 C20 29.6(2) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C6 C19 C20 C21 177.56(18) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C6 C19 C24 C23 -178.40(18) . . . . ?
