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

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

data_MB040116_0m
_database_code_depnum_ccdc_archive 'CCDC 1469559'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38'
_chemical_formula_weight         470.66

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'

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

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

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

_cell_length_a                   6.038(12)
_cell_length_b                   10.53(2)
_cell_length_c                   11.38(2)
_cell_angle_alpha                73.66(3)
_cell_angle_beta                 86.94(3)
_cell_angle_gamma                87.92(3)
_cell_volume                     693(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1066
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.09

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             254
_exptl_transmission_factor_min   2.33
_exptl_transmission_factor_max   22.09
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7075
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         26.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2723
_reflns_number_gt                1237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Ortep 3v.2'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0519P] 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         2723
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0515(5) 0.3624(3) 0.4273(2) 0.0436(8) Uani 1 1 d . . . . .
C15 C -0.1582(5) 0.2614(3) -0.0366(3) 0.0447(8) Uani 1 1 d . . . . .
C9 C -0.0070(5) 0.3297(3) 0.3139(2) 0.0414(7) Uani 1 1 d . . . . .
C10 C 0.1401(5) 0.2600(3) 0.2554(3) 0.0470(8) Uani 1 1 d . . . . .
H10 H 0.2721 0.2262 0.2918 0.056 Uiso 1 1 calc R U . . .
C12 C -0.1041(5) 0.2847(3) 0.0860(2) 0.0400(7) Uani 1 1 d . . . . .
C2 C 0.1973(5) 0.2643(3) 0.5126(3) 0.0425(8) Uani 1 1 d . . . . .
C11 C 0.0937(5) 0.2398(3) 0.1436(3) 0.0495(8) Uani 1 1 d . . . . .
H11 H 0.1978 0.1948 0.1061 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1366(6) 0.1331(3) 0.5580(3) 0.0524(9) Uani 1 1 d . . . . .
H3 H 0.0027 0.1065 0.5368 0.063 Uiso 1 1 calc R U . . .
C13 C -0.2543(5) 0.3490(3) 0.1480(3) 0.0509(8) Uani 1 1 d . . . . .
H13 H -0.3899 0.3786 0.1139 0.061 Uiso 1 1 calc R U . . .
C14 C -0.2091(5) 0.3703(3) 0.2584(3) 0.0531(9) Uani 1 1 d . . . . .
H14 H -0.3155 0.4127 0.2970 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4006(5) 0.2990(3) 0.5452(3) 0.0520(9) Uani 1 1 d . . . . .
H7 H 0.4453 0.3862 0.5155 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2735(7) 0.0412(3) 0.6347(3) 0.0657(10) Uani 1 1 d . . . . .
H4 H 0.2298 -0.0462 0.6651 0.079 Uiso 1 1 calc R U . . .
C17 C -0.3085(6) 0.3728(3) -0.1103(3) 0.0696(11) Uani 1 1 d . . . . .
H17A H -0.4489 0.3725 -0.0665 0.104 Uiso 1 1 calc R U . . .
H17B H -0.3311 0.3592 -0.1887 0.104 Uiso 1 1 calc R U . . .
H17C H -0.2396 0.4564 -0.1218 0.104 Uiso 1 1 calc R U . . .
C5 C 0.4726(7) 0.0780(4) 0.6661(3) 0.0700(11) Uani 1 1 d . . . . .
H5 H 0.5631 0.0160 0.7180 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5380(6) 0.2068(4) 0.6208(3) 0.0630(10) Uani 1 1 d . . . . .
H6 H 0.6739 0.2321 0.6407 0.076 Uiso 1 1 calc R U . . .
C18 C 0.0544(6) 0.2545(3) -0.1156(3) 0.0642(10) Uani 1 1 d . . . . .
H18A H 0.1310 0.3365 -0.1324 0.096 Uiso 1 1 calc R U . . .
H18B H 0.0162 0.2395 -0.1913 0.096 Uiso 1 1 calc R U . . .
H18C H 0.1488 0.1832 -0.0722 0.096 Uiso 1 1 calc R U . . .
C16 C -0.2784(6) 0.1304(3) -0.0080(3) 0.0685(11) Uani 1 1 d . . . . .
H16A H -0.1850 0.0604 0.0381 0.103 Uiso 1 1 calc R U . . .
H16B H -0.3125 0.1127 -0.0833 0.103 Uiso 1 1 calc R U . . .
H16C H -0.4134 0.1359 0.0391 0.103 Uiso 1 1 calc R U . . .
C19 C -0.0168(5) 0.4783(3) 0.4464(2) 0.0514(9) Uani 1 1 d . . . . .
H19 H -0.0938 0.5365 0.3841 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C19 1.346(4) . ?
C1 C9 1.489(4) . ?
C1 C2 1.498(4) . ?
C15 C16 1.526(5) . ?
C15 C17 1.534(4) . ?
C15 C12 1.535(4) . ?
C15 C18 1.539(5) . ?
C9 C10 1.390(4) . ?
C9 C14 1.401(5) . ?
C10 C11 1.392(4) . ?
C12 C13 1.391(4) . ?
C12 C11 1.396(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.391(5) . ?
C3 C4 1.388(5) . ?
C13 C14 1.380(4) . ?
C7 C6 1.385(4) . ?
C4 C5 1.372(5) . ?
C5 C6 1.373(5) . ?
C19 C19 1.443(6) 2_566 ?

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
C19 C1 C9 120.1(3) . . ?
C19 C1 C2 123.1(3) . . ?
C9 C1 C2 116.7(3) . . ?
C16 C15 C17 109.1(3) . . ?
C16 C15 C12 107.7(2) . . ?
C17 C15 C12 111.2(3) . . ?
C16 C15 C18 109.6(3) . . ?
C17 C15 C18 108.1(3) . . ?
C12 C15 C18 111.1(3) . . ?
C10 C9 C14 116.4(3) . . ?
C10 C9 C1 121.4(3) . . ?
C14 C9 C1 122.1(3) . . ?
C9 C10 C11 121.3(3) . . ?
C13 C12 C11 116.0(3) . . ?
C13 C12 C15 121.4(3) . . ?
C11 C12 C15 122.6(3) . . ?
C3 C2 C7 117.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 121.9(3) . . ?
C10 C11 C12 122.2(3) . . ?
C4 C3 C2 120.7(3) . . ?
C14 C13 C12 122.2(3) . . ?
C13 C14 C9 121.7(3) . . ?
C6 C7 C2 121.6(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 C7 119.7(3) . . ?
C1 C19 C19 126.8(4) . 2_566 ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

