# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_111
_audit_block_doi                 10.5517/ccdc.csd.cc2264bs
_database_code_depnum_ccdc_archive 'CCDC 1912524'
loop_
_audit_author_name
_audit_author_address
'Fuli Xie'
; West Chang an Avenue, Chang an District, Xi an
China
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H90'
_chemical_formula_weight         1579.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.5495(8)
_cell_length_b                   38.2440(19)
_cell_length_c                   15.8621(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.124(2)
_cell_angle_gamma                90
_cell_volume                     9106.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94866
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.698
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16618
_reflns_number_gt                11378
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0001P)²+23.1113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16618
_refine_ls_number_parameters     1259
_refine_ls_number_restraints     6616
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1894
_refine_ls_wR_factor_ref         0.3342
_refine_ls_wR_factor_gt          0.3239
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      91.372
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         1.374

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
C32 C 0.5394(4) 0.50742(19) 0.8162(4) 0.0890(18) Uani 1 1 d . . . . .
C21 C 0.2559(4) 0.46876(17) 0.3545(4) 0.0857(17) Uani 1 1 d . . . . .
C27 C 0.3989(4) 0.52348(18) 0.5882(4) 0.0844(17) Uani 1 1 d . . . . .
C28 C 0.4478(4) 0.50517(17) 0.6656(4) 0.0832(17) Uani 1 1 d . . . . .
C24 C 0.3502(4) 0.50353(17) 0.5069(4) 0.0844(17) Uani 1 1 d . . . . .
C69 C 0.6044(5) 0.48310(19) 1.0160(5) 0.0947(19) Uani 1 1 d . . . . .
H69 H 0.5478 0.4731 0.9897 0.114 Uiso 1 1 calc R U . . .
C42 C 0.4910(4) 0.52486(17) 0.7407(4) 0.0829(16) Uani 1 1 d . . . . .
C23 C 0.3919(5) 0.47792(18) 0.4678(4) 0.0928(19) Uani 1 1 d . . . . .
H23 H 0.4524 0.4720 0.4936 0.111 Uiso 1 1 calc R U . . .
C41 C 0.4834(4) 0.56193(18) 0.7391(4) 0.0885(18) Uani 1 1 d . . . . .
C40 C 0.3942(4) 0.55907(17) 0.5868(4) 0.0870(17) Uani 1 1 d . . . . .
H40 H 0.3626 0.5706 0.5348 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2035(4) 0.45220(19) 0.2700(4) 0.0918(19) Uani 1 1 d . . . . .
C26 C 0.2152(5) 0.49375(18) 0.3931(4) 0.0935(19) Uani 1 1 d . . . . .
H26 H 0.1545 0.4994 0.3677 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1615(5) 0.4780(2) 0.2018(4) 0.095(2) Uani 1 1 d . . . . .
C29 C 0.4542(4) 0.46842(18) 0.6702(4) 0.0895(18) Uani 1 1 d . . . . .
H29 H 0.4221 0.4549 0.6220 0.107 Uiso 1 1 calc R U . . .
C70 C 0.6348(4) 0.5114(2) 0.9754(4) 0.0937(19) Uani 1 1 d . . . . .
C22 C 0.3450(5) 0.46091(18) 0.3912(4) 0.0933(19) Uani 1 1 d . . . . .
H22 H 0.3742 0.4441 0.3644 0.112 Uiso 1 1 calc R U . . .
C33 C 0.5825(4) 0.5273(2) 0.8950(4) 0.0916(19) Uani 1 1 d . . . . .
C31 C 0.5483(4) 0.47120(19) 0.8145(4) 0.0915(18) Uani 1 1 d . . . . .
H31 H 0.5846 0.4596 0.8641 0.110 Uiso 1 1 calc R U . . .
C35 C 0.5253(5) 0.5818(2) 0.8168(4) 0.0937(19) Uani 1 1 d . . . . .
C25 C 0.2619(5) 0.51107(18) 0.4696(4) 0.0931(19) Uani 1 1 d . . . . .
H25 H 0.2324 0.5281 0.4956 0.112 Uiso 1 1 calc R U . . .
C30 C 0.5055(5) 0.45170(19) 0.7421(5) 0.097(2) Uani 1 1 d . . . . .
C73 C 0.3834(6) 0.63596(19) 0.5829(5) 0.104(2) Uani 1 1 d . . . . .
C68 C 0.6555(5) 0.4695(2) 1.0939(5) 0.100(2) Uani 1 1 d . . . . .
H68 H 0.6333 0.4503 1.1201 0.120 Uiso 1 1 calc R U . . .
C67 C 0.7389(5) 0.4833(2) 1.1348(4) 0.100(2) Uani 1 1 d . . . . .
C39 C 0.4357(5) 0.57936(18) 0.6614(4) 0.0897(18) Uani 1 1 d . . . . .
C34 C 0.5722(5) 0.5626(2) 0.8912(4) 0.097(2) Uani 1 1 d . . . . .
H34 H 0.5986 0.5755 0.9426 0.116 Uiso 1 1 calc R U . . .
C20 C 0.2147(5) 0.5019(2) 0.1734(5) 0.103(2) Uani 1 1 d . . . . .
H20 H 0.2776 0.5005 0.1951 0.124 Uiso 1 1 calc R U . . .
C7 C 0.1964(5) 0.4181(2) 0.2570(5) 0.105(2) Uani 1 1 d . . . . .
C66 C 0.7738(5) 0.5193(2) 1.3108(5) 0.111(2) Uani 1 1 d . . . . .
H66 H 0.7124 0.5189 1.2808 0.134 Uiso 1 1 calc R U . . .
C38 C 0.4321(5) 0.61596(19) 0.6622(5) 0.101(2) Uani 1 1 d . . . . .
C36 C 0.5202(7) 0.6201(3) 0.8218(9) 0.188(2) Uani 1 1 d . U . . .
C61 C 0.8314(5) 0.4948(2) 1.2885(4) 0.097(2) Uani 1 1 d . . . . .
C76 C 0.2919(6) 0.6749(2) 0.4344(6) 0.111(2) Uani 1 1 d . . . . .
C71 C 0.7181(5) 0.5252(2) 1.0174(4) 0.107(2) Uani 1 1 d . . . . .
H71 H 0.7408 0.5442 0.9913 0.128 Uiso 1 1 calc R U . . .
C4 C 0.1526(5) 0.4041(2) 0.1663(5) 0.106(2) Uani 1 1 d . . . . .
C65 C 0.8040(6) 0.5436(2) 1.3746(5) 0.119(3) Uani 1 1 d . . . . .
H65 H 0.7640 0.5599 1.3890 0.143 Uiso 1 1 calc R U . . .
C60 C 0.7979(5) 0.4684(3) 1.2189(5) 0.108(2) Uani 1 1 d . . . . .
C59 C 0.8390(5) 0.4271(2) 1.3904(5) 0.113(2) Uani 1 1 d . . . . .
H59 H 0.7939 0.4440 1.3897 0.135 Uiso 1 1 calc R U . . .
C63 C 0.9517(6) 0.5208(3) 1.3957(5) 0.114(3) Uani 1 1 d . . . . .
H63 H 1.0133 0.5219 1.4248 0.137 Uiso 1 1 calc R U . . .
C47 C 0.8141(6) 0.4126(2) 1.0799(5) 0.119(3) Uani 1 1 d . . . . .
H47 H 0.8520 0.4317 1.0768 0.143 Uiso 1 1 calc R U . . .
C72 C 0.7690(5) 0.5119(2) 1.0965(5) 0.116(3) Uani 1 1 d . . . . .
H72 H 0.8245 0.5224 1.1244 0.140 Uiso 1 1 calc R U . . .
C16 C 0.0702(5) 0.4803(2) 0.1702(5) 0.113(2) Uani 1 1 d . . . . .
H16 H 0.0325 0.4641 0.1886 0.136 Uiso 1 1 calc R U . . .
C62 C 0.9220(5) 0.4967(2) 1.3335(5) 0.105(2) Uani 1 1 d . . . . .
H62 H 0.9629 0.4807 1.3197 0.126 Uiso 1 1 calc R U . . .
C8 C 0.2324(6) 0.3918(2) 0.3265(6) 0.109(2) Uani 1 1 d . . . . .
C64 C 0.8931(6) 0.5442(2) 1.4178(5) 0.119(3) Uani 1 1 d . . . . .
H64 H 0.9146 0.5607 1.4631 0.143 Uiso 1 1 calc R U . . .
C78 C 0.4279(6) 0.6502(2) 0.5254(5) 0.119(3) Uani 1 1 d . . . . .
H78 H 0.4899 0.6461 0.5343 0.143 Uiso 1 1 calc R U . . .
C77 C 0.3816(6) 0.6707(2) 0.4538(5) 0.114(2) Uani 1 1 d . . . . .
H77 H 0.4141 0.6818 0.4183 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8127(6) 0.4340(3) 1.2277(6) 0.113(2) Uani 1 1 d . . . . .
C19 C 0.1777(6) 0.5277(2) 0.1137(5) 0.118(3) Uani 1 1 d . . . . .
H19 H 0.2153 0.5438 0.0947 0.142 Uiso 1 1 calc R U . . .
C37 C 0.4735(6) 0.6336(2) 0.7411(6) 0.120(3) Uani 1 1 d . . . . .
H37 H 0.4687 0.6584 0.7386 0.143 Uiso 1 1 calc R U . . .
C58 C 0.8838(6) 0.4113(3) 1.4694(6) 0.128(3) Uani 1 1 d . . . . .
H58 H 0.8692 0.4176 1.5219 0.154 Uiso 1 1 calc R U . . .
C79 C 0.2438(6) 0.6957(2) 0.3576(6) 0.117(3) Uani 1 1 d . . . . .
C86 C 0.1719(6) 0.6837(2) 0.2985(6) 0.122(3) Uani 1 1 d . . . . .
C87 C 0.1438(8) 0.6470(2) 0.2953(6) 0.126(3) Uani 1 1 d . . . . .
C43 C 0.5111(7) 0.4115(2) 0.7421(6) 0.129(3) Uani 1 1 d . . . . .
C54 C 0.8600(6) 0.4182(3) 1.3130(6) 0.116(3) Uani 1 1 d . . . . .
C18 C 0.0880(7) 0.5303(3) 0.0823(6) 0.127(3) Uani 1 1 d . . . . .
H18 H 0.0629 0.5480 0.0413 0.153 Uiso 1 1 calc R U . . .
C74 C 0.2949(7) 0.6424(3) 0.5649(7) 0.139(3) Uani 1 1 d . . . . .
H74 H 0.2629 0.6339 0.6041 0.166 Uiso 1 1 calc R U . . .
C17 C 0.0335(6) 0.5070(3) 0.1101(6) 0.132(3) Uani 1 1 d . . . . .
H17 H -0.0294 0.5089 0.0886 0.159 Uiso 1 1 calc R U . . .
C75 C 0.2485(7) 0.6610(2) 0.4906(7) 0.140(3) Uani 1 1 d . . . . .
H75 H 0.1858 0.6639 0.4795 0.168 Uiso 1 1 calc R U . . .
C90 C 0.0915(12) 0.5775(4) 0.2840(8) 0.172(6) Uani 1 1 d . . . . .
H90 H 0.0748 0.5535 0.2829 0.206 Uiso 1 1 calc R U . . .
C48 C 0.7891(8) 0.3894(3) 1.0087(7) 0.151(4) Uani 1 1 d . . . . .
H48 H 0.8071 0.3930 0.9565 0.182 Uiso 1 1 calc R U . . .
C52 C 0.7848(6) 0.4081(3) 1.1538(6) 0.128(3) Uani 1 1 d . . . . .
C13 C 0.2129(7) 0.3933(3) 0.4065(7) 0.142(3) Uani 1 1 d . . . . .
H13 H 0.1767 0.4118 0.4175 0.170 Uiso 1 1 calc R U . . .
C91 C 0.0276(11) 0.6019(4) 0.2778(9) 0.188(6) Uani 1 1 d . . . . .
H91 H -0.0334 0.5957 0.2686 0.226 Uiso 1 1 calc R U . . .
C5 C 0.1962(8) 0.4052(3) 0.1044(6) 0.163(5) Uani 1 1 d . . . . .
H5 H 0.2531 0.4160 0.1165 0.196 Uiso 1 1 calc R U . . .
C93 C 0.1141(8) 0.7066(3) 0.2291(8) 0.162(5) Uani 1 1 d . . . . .
C92 C 0.0564(8) 0.6378(3) 0.2859(7) 0.161(4) Uani 1 1 d . . . . .
H92 H 0.0136 0.6557 0.2848 0.193 Uiso 1 1 calc R U . . .
C9 C 0.2816(7) 0.3633(3) 0.3145(7) 0.148(4) Uani 1 1 d . . . . .
H9 H 0.2950 0.3602 0.2598 0.178 Uiso 1 1 calc R U . . .
C57 C 0.9494(7) 0.3866(3) 1.4711(7) 0.146(4) Uani 1 1 d . . . . .
H57 H 0.9820 0.3768 1.5251 0.175 Uiso 1 1 calc R U . . .
C2 C 0.0320(7) 0.3756(3) 0.0623(8) 0.160(5) Uani 1 1 d . . . . .
H2 H -0.0254 0.3652 0.0496 0.192 Uiso 1 1 calc R U . . .
C1 C 0.0752(9) 0.3778(3) 0.0029(8) 0.156(4) Uani 1 1 d . . . . .
H1 H 0.0475 0.3702 -0.0548 0.187 Uiso 1 1 calc R U . . .
C80 C 0.2822(7) 0.7313(3) 0.3534(9) 0.150(4) Uani 1 1 d . . . . .
C3 C 0.0721(6) 0.3890(3) 0.1463(7) 0.159(4) Uani 1 1 d . . . . .
H3 H 0.0409 0.3872 0.1903 0.191 Uiso 1 1 calc R U . . .
C55 C 0.9213(7) 0.3922(3) 1.3146(7) 0.155(4) Uani 1 1 d . . . . .
H55 H 0.9322 0.3851 1.2609 0.186 Uiso 1 1 calc R U . . .
C88 C 0.2058(8) 0.6205(3) 0.3002(6) 0.146(4) Uani 1 1 d . . . . .
H88 H 0.2671 0.6261 0.3093 0.175 Uiso 1 1 calc R U . . .
C81 C 0.3008(7) 0.7530(3) 0.4226(9) 0.177(5) Uani 1 1 d . . . . .
H81 H 0.2934 0.7449 0.4768 0.213 Uiso 1 1 calc R U . . .
C56 C 0.9678(7) 0.3757(3) 1.3901(8) 0.164(4) Uani 1 1 d . . . . .
H56 H 1.0103 0.3580 1.3891 0.197 Uiso 1 1 calc R U . . .
C6 C 0.1598(10) 0.3907(3) 0.0222(7) 0.190(6) Uani 1 1 d . . . . .
H6 H 0.1935 0.3899 -0.0199 0.228 Uiso 1 1 calc R U . . .
C10 C 0.3125(10) 0.3386(3) 0.3803(10) 0.186(6) Uani 1 1 d . . . . .
H10 H 0.3460 0.3192 0.3695 0.223 Uiso 1 1 calc R U . . .
C49 C 0.7380(12) 0.3617(4) 1.0182(11) 0.200(7) Uani 1 1 d . . . . .
H49 H 0.7216 0.3453 0.9717 0.240 Uiso 1 1 calc R U . . .
C89 C 0.1779(11) 0.5852(3) 0.2916(7) 0.163(5) Uani 1 1 d . . . . .
H89 H 0.2196 0.5671 0.2911 0.196 Uiso 1 1 calc R U . . .
C12 C 0.2436(9) 0.3691(4) 0.4701(8) 0.178(5) Uani 1 1 d . . . . .
H12 H 0.2284 0.3711 0.5241 0.214 Uiso 1 1 calc R U . . .
C11 C 0.2957(11) 0.3420(4) 0.4579(11) 0.191(6) Uani 1 1 d . . . . .
H11 H 0.3195 0.3259 0.5036 0.230 Uiso 1 1 calc R U . . .
C94 C 0.0888(9) 0.6962(3) 0.1444(9) 0.201(6) Uani 1 1 d . . . . .
H94 H 0.1072 0.6735 0.1321 0.241 Uiso 1 1 calc R U . . .
C51 C 0.7341(10) 0.3806(3) 1.1615(9) 0.196(6) Uani 1 1 d . . . . .
H51 H 0.7149 0.3775 1.2132 0.235 Uiso 1 1 calc R U . . .
C82 C 0.3307(10) 0.7872(4) 0.4170(15) 0.229(10) Uani 1 1 d . . . . .
H82 H 0.3446 0.8020 0.4668 0.275 Uiso 1 1 calc R U . . .
C98 C 0.0846(9) 0.7376(3) 0.2543(12) 0.269(10) Uani 1 1 d . . . . .
H98 H 0.0985 0.7448 0.3138 0.322 Uiso 1 1 calc R U . . .
C83 C 0.3394(18) 0.7984(6) 0.342(2) 0.296(19) Uani 1 1 d . . . . .
H83 H 0.3525 0.8225 0.3361 0.355 Uiso 1 1 calc R U . . .
C85 C 0.2943(10) 0.7429(4) 0.2767(11) 0.236(8) Uani 1 1 d . . . . .
H85 H 0.2788 0.7282 0.2267 0.284 Uiso 1 1 calc R U . . .
C95 C 0.0404(13) 0.7146(5) 0.0757(11) 0.279(11) Uani 1 1 d . . . . .
H95 H 0.0269 0.7068 0.0168 0.335 Uiso 1 1 calc R U . . .
C97 C 0.0318(14) 0.7586(3) 0.1859(14) 0.336(15) Uani 1 1 d . . . . .
H97 H 0.0104 0.7807 0.1989 0.403 Uiso 1 1 calc R U . . .
C50 C 0.7089(11) 0.3561(5) 1.0916(14) 0.233(8) Uani 1 1 d . . . . .
H50 H 0.6729 0.3364 1.0958 0.280 Uiso 1 1 calc R U . . .
C96 C 0.0119(15) 0.7471(5) 0.1028(18) 0.37(2) Uani 1 1 d . . . . .
H96 H -0.0236 0.7618 0.0591 0.450 Uiso 1 1 calc R U . . .
C84 C 0.3301(17) 0.7769(6) 0.2697(17) 0.312(15) Uani 1 1 d . . . . .
H84 H 0.3465 0.7842 0.2188 0.375 Uiso 1 1 calc R U . . .
C44 C 0.5809(8) 0.3971(2) 0.8130(7) 0.200(6) Uani 1 1 d . . . . .
H44A H 0.6391 0.4051 0.8076 0.299 Uiso 1 1 calc R U . . .
H44B H 0.5786 0.3715 0.8103 0.299 Uiso 1 1 calc R U . . .
H44C H 0.5721 0.4049 0.8690 0.299 Uiso 1 1 calc R U . . .
C45 C 0.5175(11) 0.3986(3) 0.6532(9) 0.252(7) Uani 1 1 d . U . . .
H45A H 0.4645 0.4061 0.6084 0.378 Uiso 1 1 calc R U . . .
H45B H 0.5212 0.3730 0.6538 0.378 Uiso 1 1 calc R U . . .
H45C H 0.5708 0.4084 0.6403 0.378 Uiso 1 1 calc R U . . .
C46 C 0.4229(9) 0.3965(3) 0.7455(10) 0.231(6) Uani 1 1 d . U . . .
H46A H 0.4069 0.4053 0.7974 0.347 Uiso 1 1 calc R U . . .
H46B H 0.4270 0.3709 0.7482 0.347 Uiso 1 1 calc R U . . .
H46C H 0.3771 0.4034 0.6930 0.347 Uiso 1 1 calc R U . . .
C99 C 0.551(6) 0.640(2) 0.900(5) 0.39749(15) Uani 0.5 1 d G U P A 1
C104 C 0.595(5) 0.671(3) 0.889(5) 0.39756(15) Uani 0.5 1 d G U P A 1
H104 H 0.6113 0.6747 0.8363 0.477 Uiso 0.5 1 calc R U P A 1
C103 C 0.614(4) 0.6959(19) 0.955(8) 0.39842(12) Uani 0.5 1 d G U P A 1
H103 H 0.6440 0.7168 0.9471 0.478 Uiso 0.5 1 calc R U P A 1
C102 C 0.589(5) 0.690(2) 1.032(6) 0.39863(10) Uani 0.5 1 d DG U P A 1
C101 C 0.545(5) 0.660(3) 1.043(5) 0.39854(12) Uani 0.5 1 d G U P A 1
H101 H 0.5287 0.6559 1.0960 0.478 Uiso 0.5 1 calc R U P A 1
C100 C 0.526(4) 0.6347(16) 0.977(7) 0.39741(15) Uani 0.5 1 d G U P A 1
H100 H 0.4960 0.6138 0.9852 0.477 Uiso 0.5 1 calc R U P A 1
C105 C 0.627(5) 0.711(3) 1.122(5) 0.39868(10) Uani 0.5 1 d D U P A 1
C7A C 0.633(4) 0.703(3) 1.126(4) 0.39890(10) Uani 0.5 1 d D U P A 2
C20A C 0.576(2) 0.7825(17) 1.224(3) 0.39689(12) Uani 0.5 1 d G U P A 2
H20A H 0.5617 0.7953 1.1710 0.476 Uiso 0.5 1 calc R U P A 2
C19A C 0.582(2) 0.7996(7) 1.303(5) 0.39569(14) Uani 0.5 1 d G U P A 2
H19A H 0.5722 0.8241 1.3034 0.475 Uiso 0.5 1 calc R U P A 2
C18A C 0.603(2) 0.7809(16) 1.381(3) 0.39539(15) Uani 0.5 1 d G U P A 2
H18A H 0.6073 0.7926 1.4344 0.474 Uiso 0.5 1 calc R U P A 2
C17A C 0.6178(18) 0.7451(16) 1.380(3) 0.39531(14) Uani 0.5 1 d G U P A 2
H17A H 0.6320 0.7323 1.4329 0.474 Uiso 0.5 1 calc R U P A 2
C16A C 0.612(2) 0.7279(7) 1.301(5) 0.39665(11) Uani 0.5 1 d G U P A 2
H16A H 0.6216 0.7035 1.3005 0.476 Uiso 0.5 1 calc R U P A 2
C15A C 0.591(2) 0.7467(18) 1.223(3) 0.39712(10) Uani 0.5 1 d G U P A 2
C1A C 0.548(6) 0.641(2) 0.888(5) 0.39748(15) Uani 0.5 1 d G U P A 2
C6A C 0.508(4) 0.6365(17) 0.956(8) 0.39749(15) Uani 0.5 1 d G U P A 2
H6A H 0.4657 0.6185 0.9536 0.477 Uiso 0.5 1 calc R U P A 2
C5A C 0.531(6) 0.659(3) 1.028(6) 0.39868(12) Uani 0.5 1 d G U P A 2
H5A H 0.5038 0.6557 1.0747 0.478 Uiso 0.5 1 calc R U P A 2
C4A C 0.594(6) 0.685(2) 1.032(5) 0.39884(11) Uani 0.5 1 d DG U P A 2
C3A C 0.634(4) 0.6891(17) 0.964(7) 0.39826(12) Uani 0.5 1 d G U P A 2
H3A H 0.6763 0.7071 0.9662 0.478 Uiso 0.5 1 calc R U P A 2
C2A C 0.611(5) 0.667(2) 0.892(5) 0.39692(15) Uani 0.5 1 d G U P A 2
H2A H 0.6382 0.6699 0.8451 0.476 Uiso 0.5 1 calc R U P A 2
C14A C 0.582(4) 0.733(2) 1.111(6) 0.39933(10) Uani 0.5 1 d D U P A 2
C13A C 0.793(4) 0.7185(9) 1.211(4) 0.39916(13) Uani 0.5 1 d G U P A 2
H13A H 0.7899 0.7413 1.1867 0.479 Uiso 0.5 1 calc R U P A 2
C12A C 0.861(3) 0.7105(14) 1.285(4) 0.39955(14) Uani 0.5 1 d G U P A 2
H12A H 0.9038 0.7280 1.3117 0.479 Uiso 0.5 1 d R U P A 2
C11A C 0.866(3) 0.6772(18) 1.322(2) 0.39946(15) Uani 0.5 1 d G U P A 2
H11A H 0.9119 0.6718 1.3723 0.479 Uiso 0.5 1 calc R U P A 2
C10A C 0.803(4) 0.6520(9) 1.284(4) 0.39931(14) Uani 0.5 1 d G U P A 2
H10A H 0.8069 0.6292 1.3084 0.479 Uiso 0.5 1 calc R U P A 2
C9A C 0.736(3) 0.6600(15) 1.210(4) 0.39888(12) Uani 0.5 1 d G U P A 2
H9A H 0.6935 0.6427 1.1836 0.479 Uiso 0.5 1 calc R U P A 2
C8A C 0.731(3) 0.6933(19) 1.1734(19) 0.39849(11) Uani 0.5 1 d DG U P A 2
C113 C 0.619(4) 0.7599(9) 1.1900(19) 0.39766(10) Uani 0.5 1 d DG U P A 1
C118 C 0.568(2) 0.7656(9) 1.248(3) 0.39677(11) Uani 0.5 1 d DG U P A 1
H118 H 0.5187 0.7507 1.2482 0.476 Uiso 0.5 1 calc R U P A 1
C117 C 0.588(2) 0.7932(11) 1.3073(18) 0.39509(14) Uani 0.5 1 d G U P A 1
H117 H 0.5526 0.7972 1.3472 0.474 Uiso 0.5 1 calc R U P A 1
C116 C 0.659(3) 0.8151(7) 1.308(2) 0.39500(15) Uani 0.5 1 d G U P A 1
H116 H 0.6730 0.8340 1.3479 0.474 Uiso 0.5 1 calc R U P A 1
C115 C 0.7106(18) 0.8094(11) 1.249(3) 0.39480(14) Uani 0.5 1 d G U P A 1
H115 H 0.7594 0.8243 1.2494 0.474 Uiso 0.5 1 calc R U P A 1
C114 C 0.690(3) 0.7818(14) 1.190(2) 0.39636(11) Uani 0.5 1 d G U P A 1
H114 H 0.7255 0.7778 1.1504 0.476 Uiso 0.5 1 calc R U P A 1
C22A C 0.430(5) 0.7316(9) 1.031(3) 0.41651(11) Uani 0.5 1 d G U P A 2
H22A H 0.4157 0.7135 1.0664 0.500 Uiso 0.5 1 calc R U P A 2
C21A C 0.516(4) 0.7445(15) 1.048(2) 0.40402(10) Uani 0.5 1 d G U P A 2
C26A C 0.536(2) 0.7710(15) 0.996(4) 0.41378(12) Uani 0.5 1 d G U P A 2
H26A H 0.5952 0.7798 1.0079 0.497 Uiso 0.5 1 calc R U P A 2
C25A C 0.470(5) 0.7846(8) 0.928(3) 0.41841(15) Uani 0.5 1 d G U P A 2
H25A H 0.4836 0.8028 0.8925 0.502 Uiso 0.5 1 calc R U P A 2
C24A C 0.383(4) 0.7718(15) 0.911(2) 0.41951(16) Uani 0.5 1 d G U P A 2
H24A H 0.3377 0.7812 0.8635 0.503 Uiso 0.5 1 d R U P A 2
C23A C 0.363(3) 0.7453(15) 0.963(4) 0.41856(14) Uani 0.5 1 d G U P A 2
H23A H 0.3042 0.7365 0.9510 0.502 Uiso 0.5 1 calc R U P A 2
C112 C 0.560(3) 0.7349(16) 1.122(5) 0.39839(10) Uani 0.5 1 d D U P A 1
C106 C 0.715(3) 0.6944(9) 1.176(3) 0.39860(10) Uani 0.5 1 d DG U P A 1
C111 C 0.697(2) 0.6892(11) 1.257(4) 0.39847(11) Uani 0.5 1 d G U P A 1
H111 H 0.6559 0.7040 1.2746 0.478 Uiso 0.5 1 calc R U P A 1
C110 C 0.739(3) 0.6624(15) 1.311(2) 0.39895(14) Uani 0.5 1 d G U P A 1
H110 H 0.7269 0.6588 1.3662 0.479 Uiso 0.5 1 calc R U P A 1
C109 C 0.799(3) 0.6407(9) 1.285(3) 0.39903(15) Uani 0.5 1 d G U P A 1
H109 H 0.8281 0.6224 1.3224 0.479 Uiso 0.5 1 calc R U P A 1
C108 C 0.817(2) 0.6459(11) 1.205(4) 0.39889(15) Uani 0.5 1 d G U P A 1
H108 H 0.8584 0.6311 1.1870 0.479 Uiso 0.5 1 calc R U P A 1
C107 C 0.775(3) 0.6727(15) 1.1503(19) 0.39851(12) Uani 0.5 1 d G U P A 1
H107 H 0.7875 0.6762 1.0954 0.478 Uiso 0.5 1 calc R U P A 1
C119 C 0.462(2) 0.7319(13) 1.127(3) 0.41217(11) Uani 0.5 1 d DG U P A 1
C124 C 0.440(4) 0.7499(10) 1.048(4) 0.41648(12) Uani 0.5 1 d G U P A 1
H124 H 0.4846 0.7614 1.0274 0.500 Uiso 0.5 1 calc R U P A 1
C123 C 0.351(5) 0.7512(10) 0.999(2) 0.41846(14) Uani 0.5 1 d G U P A 1
H123 H 0.3361 0.7635 0.9450 0.502 Uiso 0.5 1 calc R U P A 1
C122 C 0.286(2) 0.7344(12) 1.029(3) 0.41943(16) Uani 0.5 1 d G U P A 1
H122 H 0.2255 0.7353 0.9953 0.503 Uiso 0.5 1 calc R U P A 1
C121 C 0.308(3) 0.7164(9) 1.107(4) 0.41952(16) Uani 0.5 1 d G U P A 1
H121 H 0.2634 0.7049 1.1279 0.503 Uiso 0.5 1 calc R U P A 1
C120 C 0.397(4) 0.7151(9) 1.1564(19) 0.41468(13) Uani 0.5 1 d G U P A 1
H120 H 0.4120 0.7027 1.2102 0.498 Uiso 0.5 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C32 C31 1.393(9) . ?
C32 C42 1.405(9) . ?
C32 C33 1.467(9) . ?
C21 C26 1.375(9) . ?
C21 C22 1.388(9) . ?
C21 C14 1.514(8) . ?
C27 C40 1.363(8) . ?
C27 C28 1.445(9) . ?
C27 C24 1.519(8) . ?
C28 C29 1.409(9) . ?
C28 C42 1.421(8) . ?
C24 C25 1.376(9) . ?
C24 C23 1.405(9) . ?
C69 C68 1.385(9) . ?
C69 C70 1.404(9) . ?
C42 C41 1.422(9) . ?
C23 C22 1.404(8) . ?
C41 C39 1.427(9) . ?
C41 C35 1.450(8) . ?
C40 C39 1.422(8) . ?
C14 C7 1.320(9) . ?
C14 C15 1.485(10) . ?
C26 C25 1.407(8) . ?
C15 C16 1.380(10) . ?
C15 C20 1.384(10) . ?
C29 C30 1.368(9) . ?
C70 C71 1.396(9) . ?
C70 C33 1.455(9) . ?
C33 C34 1.359(9) . ?
C31 C30 1.385(9) . ?
C35 C34 1.421(9) . ?
C35 C36 1.469(13) . ?
C30 C43 1.541(11) . ?
C73 C74 1.353(11) . ?
C73 C78 1.391(10) . ?
C73 C38 1.497(10) . ?
C68 C67 1.394(9) . ?
C67 C72 1.390(10) . ?
C67 C60 1.519(10) . ?
C39 C38 1.401(9) . ?
C20 C19 1.385(10) . ?
C7 C8 1.490(11) . ?
C7 C4 1.519(10) . ?
C66 C65 1.364(10) . ?
C66 C61 1.402(10) . ?
C38 C37 1.420(10) . ?
C36 C1A 1.29(6) . ?
C36 C37 1.396(12) . ?
C36 C99 1.44(7) . ?
C61 C62 1.405(9) . ?
C61 C60 1.486(10) . ?
C76 C77 1.357(11) . ?
C76 C75 1.360(11) . ?
C76 C79 1.483(10) . ?
C71 C72 1.393(10) . ?
C4 C5 1.331(11) . ?
C4 C3 1.341(10) . ?
C65 C64 1.377(11) . ?
C60 C53 1.336(11) . ?
C59 C54 1.394(10) . ?
C59 C58 1.401(11) . ?
C63 C62 1.340(10) . ?
C63 C64 1.383(11) . ?
C47 C52 1.375(11) . ?
C47 C48 1.408(12) . ?
C16 C17 1.412(12) . ?
C8 C9 1.374(11) . ?
C8 C13 1.381(11) . ?
C78 C77 1.412(10) . ?
C53 C54 1.490(11) . ?
C53 C52 1.511(12) . ?
C19 C18 1.356(11) . ?
C58 C57 1.386(12) . ?
C79 C86 1.339(10) . ?
C79 C80 1.496(11) . ?
C86 C87 1.466(11) . ?
C86 C93 1.505(12) . ?
C87 C92 1.375(13) . ?
C87 C88 1.387(13) . ?
C43 C44 1.453(11) . ?
C43 C46 1.501(15) . ?
C43 C45 1.520(14) . ?
C54 C55 1.373(12) . ?
C18 C17 1.378(12) . ?
C74 C75 1.405(12) . ?
C90 C91 1.348(17) . ?
C90 C89 1.351(16) . ?
C48 C49 1.358(17) . ?
C52 C51 1.338(13) . ?
C13 C12 1.361(13) . ?
C91 C92 1.440(15) . ?
C5 C6 1.394(12) . ?
C93 C94 1.356(15) . ?
C93 C98 1.372(16) . ?
C9 C10 1.394(14) . ?
C57 C56 1.448(13) . ?
C2 C1 1.294(14) . ?
C2 C3 1.411(12) . ?
C1 C6 1.365(15) . ?
C80 C81 1.345(15) . ?
C80 C85 1.353(17) . ?
C55 C56 1.380(13) . ?
C88 C89 1.413(13) . ?
C81 C82 1.398(16) . ?
C10 C11 1.329(17) . ?
C49 C50 1.372(19) . ?
C12 C11 1.359(16) . ?
C94 C95 1.350(16) . ?
C51 C50 1.427(17) . ?
C82 C83 1.31(3) . ?
C98 C97 1.425(17) . ?
C83 C84 1.39(4) . ?
C85 C84 1.43(2) . ?
C95 C96 1.42(3) . ?
C97 C96 1.35(3) . ?
C99 C104 1.3900 . ?
C99 C100 1.3900 . ?
C104 C103 1.3900 . ?
C103 C102 1.3900 . ?
C102 C101 1.3900 . ?
C102 C105 1.60(3) . ?
C101 C100 1.3900 . ?
C105 C112 1.38(2) . ?
C105 C106 1.56(2) . ?
C7A C14A 1.35(2) . ?
C7A C8A 1.56(2) . ?
C7A C4A 1.62(3) . ?
C20A C19A 1.3900 . ?
C20A C15A 1.3900 . ?
C19A C18A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.83(7) . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A C4A 1.3900(16) . ?
C4A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C14A C21A 1.31(9) . ?
C13A C12A 1.3900 . ?
C13A C8A 1.3900 . ?
C12A C11A 1.3900 . ?
C12A C24A 2.0(3) 4_676 ?
C11A C10A 1.3900(11) . ?
C10A C9A 1.3900 . ?
C9A C8A 1.3900 . ?
C113 C118 1.3900 . ?
C113 C114 1.3900 . ?
C113 C112 1.55(2) . ?
C118 C117 1.3900 . ?
C117 C116 1.3900 . ?
C116 C115 1.3900 . ?
C115 C114 1.3900 . ?
C22A C21A 1.3900(13) . ?
C22A C23A 1.3900 . ?
C21A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A C12A 2.0(2) 4_575 ?
C112 C119 1.544(16) . ?
C106 C111 1.3900 . ?
C106 C107 1.3900 . ?
C111 C110 1.3900 . ?
C110 C109 1.3900 . ?
C109 C108 1.3900 . ?
C108 C107 1.3900 . ?
C119 C124 1.3900 . ?
C119 C120 1.3900 . ?
C124 C123 1.3900 . ?
C123 C122 1.3900 . ?
C122 C121 1.3900 . ?
C121 C120 1.3900 . ?

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 C32 C42 119.3(6) . . ?
C31 C32 C33 120.4(7) . . ?
C42 C32 C33 120.3(6) . . ?
C26 C21 C22 119.3(6) . . ?
C26 C21 C14 118.7(6) . . ?
C22 C21 C14 121.9(6) . . ?
C40 C27 C28 120.8(6) . . ?
C40 C27 C24 118.3(6) . . ?
C28 C27 C24 120.8(6) . . ?
C29 C28 C42 118.2(6) . . ?
C29 C28 C27 122.8(6) . . ?
C42 C28 C27 118.9(6) . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 C27 118.7(6) . . ?
C23 C24 C27 122.7(6) . . ?
C68 C69 C70 121.1(7) . . ?
C32 C42 C41 120.7(6) . . ?
C32 C42 C28 119.6(6) . . ?
C41 C42 C28 119.6(6) . . ?
C22 C23 C24 120.7(6) . . ?
C42 C41 C39 120.2(6) . . ?
C42 C41 C35 119.4(6) . . ?
C39 C41 C35 120.4(6) . . ?
C27 C40 C39 121.4(6) . . ?
C7 C14 C15 122.7(7) . . ?
C7 C14 C21 123.7(7) . . ?
C15 C14 C21 113.6(6) . . ?
C21 C26 C25 121.1(7) . . ?
C16 C15 C20 119.2(8) . . ?
C16 C15 C14 121.5(7) . . ?
C20 C15 C14 119.3(7) . . ?
C30 C29 C28 121.9(6) . . ?
C71 C70 C69 117.0(7) . . ?
C71 C70 C33 119.9(7) . . ?
C69 C70 C33 123.1(6) . . ?
C21 C22 C23 119.9(6) . . ?
C34 C33 C70 119.1(6) . . ?
C34 C33 C32 117.0(7) . . ?
C70 C33 C32 123.9(7) . . ?
C30 C31 C32 121.5(7) . . ?
C34 C35 C41 117.0(7) . . ?
C34 C35 C36 119.6(8) . . ?
C41 C35 C36 123.4(8) . . ?
C24 C25 C26 120.4(6) . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 C43 119.2(7) . . ?
C31 C30 C43 121.5(7) . . ?
C74 C73 C78 116.3(8) . . ?
C74 C73 C38 122.2(8) . . ?
C78 C73 C38 121.5(8) . . ?
C69 C68 C67 121.4(7) . . ?
C72 C67 C68 118.3(7) . . ?
C72 C67 C60 118.9(7) . . ?
C68 C67 C60 122.9(7) . . ?
C38 C39 C41 118.2(6) . . ?
C38 C39 C40 122.8(7) . . ?
C41 C39 C40 119.0(6) . . ?
C33 C34 C35 125.5(6) . . ?
C15 C20 C19 121.0(8) . . ?
C14 C7 C8 123.5(7) . . ?
C14 C7 C4 119.6(8) . . ?
C8 C7 C4 116.9(7) . . ?
C65 C66 C61 121.5(8) . . ?
C39 C38 C37 118.2(7) . . ?
C39 C38 C73 121.1(7) . . ?
C37 C38 C73 120.8(7) . . ?
C1A C36 C37 120(4) . . ?
C1A C36 C35 130(4) . . ?
C37 C36 C35 110.0(12) . . ?
C37 C36 C99 125(4) . . ?
C35 C36 C99 125(4) . . ?
C66 C61 C62 117.3(7) . . ?
C66 C61 C60 121.1(7) . . ?
C62 C61 C60 121.6(8) . . ?
C77 C76 C75 117.4(8) . . ?
C77 C76 C79 121.3(8) . . ?
C75 C76 C79 121.2(9) . . ?
C72 C71 C70 122.1(7) . . ?
C5 C4 C3 117.6(8) . . ?
C5 C4 C7 119.9(7) . . ?
C3 C4 C7 122.4(8) . . ?
C66 C65 C64 119.1(9) . . ?
C53 C60 C61 125.1(8) . . ?
C53 C60 C67 120.5(8) . . ?
C61 C60 C67 114.4(8) . . ?
C54 C59 C58 120.4(9) . . ?
C62 C63 C64 120.4(8) . . ?
C52 C47 C48 121.5(11) . . ?
C67 C72 C71 120.2(7) . . ?
C15 C16 C17 119.1(9) . . ?
C63 C62 C61 121.2(8) . . ?
C9 C8 C13 115.0(10) . . ?
C9 C8 C7 123.3(9) . . ?
C13 C8 C7 121.5(9) . . ?
C65 C64 C63 120.5(8) . . ?
C73 C78 C77 120.5(8) . . ?
C76 C77 C78 121.8(8) . . ?
C60 C53 C54 121.7(8) . . ?
C60 C53 C52 124.1(9) . . ?
C54 C53 C52 114.3(8) . . ?
C18 C19 C20 120.4(9) . . ?
C36 C37 C38 129.9(9) . . ?
C57 C58 C59 120.3(10) . . ?
C86 C79 C76 122.8(8) . . ?
C86 C79 C80 123.4(8) . . ?
C76 C79 C80 113.8(8) . . ?
C79 C86 C87 122.6(8) . . ?
C79 C86 C93 122.9(8) . . ?
C87 C86 C93 114.5(8) . . ?
C92 C87 C88 118.1(9) . . ?
C92 C87 C86 121.7(10) . . ?
C88 C87 C86 120.2(10) . . ?
C44 C43 C46 109.4(10) . . ?
C44 C43 C45 112.3(10) . . ?
C46 C43 C45 101.0(10) . . ?
C44 C43 C30 114.2(7) . . ?
C46 C43 C30 109.2(9) . . ?
C45 C43 C30 110.0(9) . . ?
C55 C54 C59 118.8(9) . . ?
C55 C54 C53 119.2(9) . . ?
C59 C54 C53 121.8(8) . . ?
C19 C18 C17 119.7(9) . . ?
C73 C74 C75 122.8(9) . . ?
C18 C17 C16 120.6(9) . . ?
C76 C75 C74 120.9(9) . . ?
C91 C90 C89 123.5(15) . . ?
C49 C48 C47 116.7(13) . . ?
C51 C52 C47 120.7(10) . . ?
C51 C52 C53 120.1(10) . . ?
C47 C52 C53 119.1(10) . . ?
C12 C13 C8 122.3(11) . . ?
C90 C91 C92 116.6(15) . . ?
C4 C5 C6 121.2(10) . . ?
C94 C93 C98 120.6(12) . . ?
C94 C93 C86 121.3(12) . . ?
C98 C93 C86 118.0(12) . . ?
C87 C92 C91 122.0(13) . . ?
C8 C9 C10 121.9(12) . . ?
C58 C57 C56 119.5(10) . . ?
C1 C2 C3 118.6(11) . . ?
C2 C1 C6 120.9(11) . . ?
C81 C80 C85 118.8(11) . . ?
C81 C80 C79 121.9(12) . . ?
C85 C80 C79 119.2(12) . . ?
C4 C3 C2 122.3(10) . . ?
C54 C55 C56 123.4(10) . . ?
C87 C88 C89 120.2(12) . . ?
C80 C81 C82 121.9(16) . . ?
C55 C56 C57 117.4(11) . . ?
C1 C6 C5 119.1(12) . . ?
C11 C10 C9 121.0(14) . . ?
C48 C49 C50 123.3(16) . . ?
C90 C89 C88 119.4(13) . . ?
C13 C12 C11 121.3(14) . . ?
C10 C11 C12 118.3(15) . . ?
C95 C94 C93 127.1(16) . . ?
C52 C51 C50 119.6(14) . . ?
C83 C82 C81 119(2) . . ?
C93 C98 C97 115.8(16) . . ?
C82 C83 C84 123(3) . . ?
C80 C85 C84 121.0(18) . . ?
C94 C95 C96 111.3(18) . . ?
C96 C97 C98 120.1(17) . . ?
C49 C50 C51 118.2(17) . . ?
C97 C96 C95 124.8(17) . . ?
C83 C84 C85 116(3) . . ?
C104 C99 C100 120.0 . . ?
C104 C99 C36 114(9) . . ?
C100 C99 C36 125(9) . . ?
C103 C104 C99 120.00(6) . . ?
C102 C103 C104 120.00(6) . . ?
C103 C102 C101 120.00(6) . . ?
C103 C102 C105 126(9) . . ?
C101 C102 C105 112(9) . . ?
C100 C101 C102 120.0 . . ?
C101 C100 C99 120.00(7) . . ?
C112 C105 C106 146(6) . . ?
C112 C105 C102 103(4) . . ?
C106 C105 C102 110(5) . . ?
C14A C7A C8A 138(9) . . ?
C14A C7A C4A 98(4) . . ?
C8A C7A C4A 115(5) . . ?
C19A C20A C15A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 131(6) . . ?
C20A C15A C14A 109(6) . . ?
C36 C1A C6A 116(9) . . ?
C36 C1A C2A 124(9) . . ?
C6A C1A C2A 120.00(6) . . ?
C5A C6A C1A 120.00(8) . . ?
C6A C5A C4A 120.00(6) . . ?
C3A C4A C5A 120.00(5) . . ?
C3A C4A C7A 122(9) . . ?
C5A C4A C7A 117(9) . . ?
C4A C3A C2A 120.00(7) . . ?
C3A C2A C1A 120.00(6) . . ?
C7A C14A C21A 137(6) . . ?
C7A C14A C15A 100(6) . . ?
C21A C14A C15A 119(5) . . ?
C12A C13A C8A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C24A 86(8) . 4_676 ?
C13A C12A C24A 131(10) . 4_676 ?
C12A C11A C10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C9A C8A 120.00(5) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A C7A 112(7) . . ?
C13A C8A C7A 121(7) . . ?
C118 C113 C114 120.0 . . ?
C118 C113 C112 103(5) . . ?
C114 C113 C112 135(5) . . ?
C117 C118 C113 120.00(5) . . ?
C118 C117 C116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C114 C113 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C14A C21A C22A 123(8) . . ?
C14A C21A C26A 117(8) . . ?
C22A C21A C26A 120.0 . . ?
C25A C26A C21A 120.00(6) . . ?
C26A C25A C24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C12A 144(7) . 4_575 ?
C25A C24A C12A 89(6) . 4_575 ?
C24A C23A C22A 120.00(5) . . ?
C105 C112 C119 135(6) . . ?
C105 C112 C113 96(5) . . ?
C119 C112 C113 115(4) . . ?
C111 C106 C107 120.0 . . ?
C111 C106 C105 102(7) . . ?
C107 C106 C105 130(5) . . ?
C110 C111 C106 120.0 . . ?
C111 C110 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C108 C107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C124 C119 C120 120.00(8) . . ?
C124 C119 C112 87(5) . . ?
C120 C119 C112 150(5) . . ?
C119 C124 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C121 C122 C123 120.00(8) . . ?
C122 C121 C120 120.0 . . ?
C121 C120 C119 120.0 . . ?

_refine_diff_density_max         1.531
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.073

