# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_5Me-[5]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054912'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H30'
_chemical_formula_moiety         'C35 H30'
_chemical_formula_weight         450.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3879(4)
_cell_length_b                   15.8520(10)
_cell_length_c                   41.261(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.675(3)
_cell_angle_gamma                90.0000
_cell_volume                     4831.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5899
_cell_measurement_theta_min      25.10
_cell_measurement_theta_max      68.60
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920.00
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.811

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            65777
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_theta_max         68.900
_diffrn_reflns_theta_min         4.256
_diffrn_reflns_theta_full        68.900
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8824
_reflns_number_gt                7952
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1236
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         8824
_refine_ls_number_parameters     641
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0715P)²+1.0804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.07779(17) 1.02477(8) 0.23541(4) 0.0172(3) Uani 1 4 d . . .
H1 H 1.01581 1.02257 0.25543 0.0207 Uiso 1 4 d . . .
C2 C 1.11628(17) 0.94889(8) 0.21978(4) 0.0167(3) Uani 1 4 d . . .
C3 C 1.19085(16) 0.95386(8) 0.18883(3) 0.0172(3) Uani 1 4 d . . .
H3 H 1.21987 0.90343 0.17759 0.0207 Uiso 1 4 d . . .
C4 C 1.22342(16) 1.03202(8) 0.17415(4) 0.0174(3) Uani 1 4 d . . .
C5 C 1.19541(16) 1.10640(8) 0.19185(4) 0.0178(3) Uani 1 4 d . . .
H5 H 1.22438 1.15928 0.1824 0.0214 Uiso 1 4 d . . .
C6 C 1.12555(16) 1.10386(8) 0.22317(4) 0.0169(3) Uani 1 4 d . . .
C7 C 1.28438(18) 1.03579(9) 0.13932(4) 0.0211(3) Uani 1 4 d . . .
H7 H 1.33675 0.98136 0.13319 0.0316 Uiso 1 4 d . . .
H7A H 1.37562 1.0802 0.13702 0.0316 Uiso 1 4 d . . .
H7B H 1.18028 1.04826 0.12518 0.0316 Uiso 1 4 d . . .
C8 C 1.10113(16) 1.16135(8) 0.27817(3) 0.0169(3) Uani 1 4 d . . .
H8 H 1.1623 1.11194 0.28536 0.0203 Uiso 1 4 d . . .
C9 C 1.09176(16) 1.17720(8) 0.24507(4) 0.0171(3) Uani 1 4 d . . .
C10 C 1.03357(17) 1.25747(8) 0.23522(4) 0.0178(3) Uani 1 4 d . . .
H10 H 1.03099 1.27153 0.21283 0.0214 Uiso 1 4 d . . .
C11 C 0.97928(16) 1.31697(8) 0.25818(4) 0.0181(3) Uani 1 4 d . . .
C12 C 0.96743(17) 1.29393(8) 0.29078(4) 0.0182(3) Uani 1 4 d . . .
H12 H 0.91943 1.33286 0.30592 0.0219 Uiso 1 4 d . . .
C13 C 1.02508(17) 1.21444(8) 0.30150(4) 0.0173(3) Uani 1 4 d . . .
C14 C 0.92433(19) 1.40457(8) 0.24754(4) 0.0231(3) Uani 1 4 d . . .
H14 H 0.81537 1.42177 0.25915 0.0346 Uiso 1 4 d . . .
H14A H 0.89919 1.40459 0.22417 0.0346 Uiso 1 4 d . . .
H14B H 1.02276 1.4442 0.25242 0.0346 Uiso 1 4 d . . .
C15 C 0.97885(18) 1.09054(8) 0.33655(4) 0.0198(3) Uani 1 4 d . . .
H15 H 1.00371 1.05865 0.31762 0.0237 Uiso 1 4 d . . .
C16 C 0.98752(16) 1.17825(8) 0.33423(4) 0.0177(3) Uani 1 4 d . . .
C17 C 0.94909(17) 1.22368(8) 0.36241(4) 0.0188(3) Uani 1 4 d . . .
H17 H 0.95241 1.28358 0.36193 0.0226 Uiso 1 4 d . . .
C18 C 0.90583(16) 1.18240(9) 0.39132(4) 0.0188(3) Uani 1 4 d . . .
C19 C 0.90049(16) 1.09403(8) 0.39228(4) 0.0186(3) Uani 1 4 d . . .
H19 H 0.87214 1.06625 0.41198 0.0223 Uiso 1 4 d . . .
C20 C 0.93630(17) 1.04639(8) 0.36466(4) 0.0180(3) Uani 1 4 d . . .
C21 C 0.86327(19) 1.23275(9) 0.42130(4) 0.0240(3) Uani 1 4 d . . .
H21 H 0.9375 1.28397 0.42179 0.0360 Uiso 1 4 d . . .
H21A H 0.88978 1.19868 0.4406 0.0360 Uiso 1 4 d . . .
H21B H 0.73487 1.24829 0.42099 0.0360 Uiso 1 4 d . . .
C22 C 0.92349(17) 0.91530(8) 0.33200(4) 0.0175(3) Uani 1 4 d . . .
H22 H 0.87489 0.94857 0.31484 0.0210 Uiso 1 4 d . . .
C23 C 0.94263(16) 0.95193(8) 0.36255(4) 0.0178(3) Uani 1 4 d . . .
C24 C 0.98824(17) 0.89857(8) 0.38836(4) 0.0183(3) Uani 1 4 d . . .
H24 H 0.99945 0.92116 0.40961 0.0220 Uiso 1 4 d . . .
C25 C 1.01761(17) 0.81241(8) 0.38335(4) 0.0187(3) Uani 1 4 d . . .
C26 C 1.01441(17) 0.78030(8) 0.35187(4) 0.0178(3) Uani 1 4 d . . .
H26 H 1.04124 0.72242 0.34838 0.0213 Uiso 1 4 d . . .
C27 C 0.97242(16) 0.83188(8) 0.32541(4) 0.0171(3) Uani 1 4 d . . .
C28 C 1.06383(19) 0.75462(9) 0.41135(4) 0.0224(3) Uani 1 4 d . . .
H28 H 1.19492 0.74526 0.41219 0.0336 Uiso 1 4 d . . .
H28A H 1.00166 0.70052 0.40837 0.0336 Uiso 1 4 d . . .
H28B H 1.0249 0.7806 0.43166 0.0336 Uiso 1 4 d . . .
C29 C 1.06711(17) 0.87343(8) 0.27117(4) 0.0171(3) Uani 1 4 d . . .
H29 H 1.11721 0.92176 0.28152 0.0205 Uiso 1 4 d . . .
C30 C 0.99426(17) 0.80989(8) 0.29060(4) 0.0172(3) Uani 1 4 d . . .
C31 C 0.94393(17) 0.73473(8) 0.27524(4) 0.0181(3) Uani 1 4 d . . .
H31 H 0.89797 0.6894 0.28776 0.0217 Uiso 1 4 d . . .
C32 C 0.96024(16) 0.72538(8) 0.24179(4) 0.0181(3) Uani 1 4 d . . .
C33 C 1.01801(16) 0.79365(8) 0.22293(4) 0.0175(3) Uani 1 4 d . . .
H33 H 1.02178 0.78818 0.20002 0.0210 Uiso 1 4 d . . .
C34 C 1.07005(16) 0.86958(8) 0.23744(3) 0.0163(3) Uani 1 4 d . . .
C35 C 0.90939(19) 0.64270(8) 0.22588(4) 0.0232(3) Uani 1 4 d . . .
H35 H 1.00493 0.60106 0.23003 0.0347 Uiso 1 4 d . . .
H35A H 0.89507 0.65114 0.20246 0.0347 Uiso 1 4 d . . .
H35B H 0.79518 0.62228 0.23483 0.0347 Uiso 1 4 d . . .
C36 C 0.58826(17) 0.64092(8) 0.41875(4) 0.0178(3) Uani 1 4 d . . .
H36 H 0.52483 0.66324 0.43671 0.0213 Uiso 1 4 d . . .
C37 C 0.66875(17) 0.56133(8) 0.42182(4) 0.0182(3) Uani 1 4 d . . .
C38 C 0.72827(17) 0.52314(8) 0.39322(4) 0.0189(3) Uani 1 4 d . . .
H38 H 0.77813 0.46794 0.39415 0.0227 Uiso 1 4 d . . .
C39 C 0.71582(16) 0.56462(8) 0.36329(4) 0.0189(3) Uani 1 4 d . . .
C40 C 0.65724(17) 0.64891(8) 0.36235(4) 0.0180(3) Uani 1 4 d . . .
H40 H 0.65854 0.67894 0.34243 0.0215 Uiso 1 4 d . . .
C41 C 0.59713(16) 0.68907(8) 0.39036(3) 0.0173(3) Uani 1 4 d . . .
C42 C 0.77288(19) 0.52136(9) 0.33249(4) 0.0239(3) Uani 1 4 d . . .
H42 H 0.80834 0.46309 0.33733 0.0358 Uiso 1 4 d . . .
H42A H 0.87573 0.55155 0.32319 0.0358 Uiso 1 4 d . . .
H42B H 0.67161 0.52133 0.31693 0.0358 Uiso 1 4 d . . .
C43 C 0.61419(16) 0.81608(8) 0.42402(3) 0.0169(3) Uani 1 4 d . . .
H43 H 0.66882 0.77986 0.43966 0.0202 Uiso 1 4 d . . .
C44 C 0.56496(16) 0.78169(8) 0.39409(4) 0.0169(3) Uani 1 4 d . . .
C45 C 0.49889(17) 0.83703(8) 0.37041(4) 0.0186(3) Uani 1 4 d . . .
H45 H 0.46632 0.81604 0.34957 0.0223 Uiso 1 4 d . . .
C46 C 0.48026(16) 0.92328(8) 0.37712(4) 0.0184(3) Uani 1 4 d . . .
C47 C 0.52063(17) 0.95386(8) 0.40812(4) 0.0178(3) Uani 1 4 d . . .
H47 H 0.50193 1.01188 0.41277 0.0214 Uiso 1 4 d . . .
C48 C 0.58810(16) 0.90057(8) 0.43243(3) 0.0160(3) Uani 1 4 d . . .
C49 C 0.4199(2) 0.98280(9) 0.35065(4) 0.0249(3) Uani 1 4 d . . .
H49 H 0.35449 1.03032 0.36019 0.0374 Uiso 1 4 d . . .
H49A H 0.33991 0.95289 0.33541 0.0374 Uiso 1 4 d . . .
H49B H 0.52595 1.00388 0.33913 0.0374 Uiso 1 4 d . . .
C50 C 0.63517(16) 0.86301(8) 0.49001(3) 0.0160(3) Uani 1 4 d . . .
H50 H 0.58006 0.81058 0.48471 0.0192 Uiso 1 4 d . . .
C51 C 0.64036(16) 0.92532(8) 0.46610(3) 0.0155(3) Uani 1 4 d . . .
C52 C 0.70447(16) 1.00482(8) 0.47575(3) 0.0165(3) Uani 1 4 d . . .
H52 H 0.70555 1.04973 0.46051 0.0197 Uiso 1 4 d . . .
C53 C 0.76666(16) 1.01916(8) 0.50732(4) 0.0168(3) Uani 1 4 d . . .
C54 C 0.77085(16) 0.95318(8) 0.52981(4) 0.0165(3) Uani 1 4 d . . .
H54 H 0.81784 0.96266 0.55103 0.0198 Uiso 1 4 d . . .
C55 C 0.70617(16) 0.87337(8) 0.52118(3) 0.0161(3) Uani 1 4 d . . .
C56 C 0.83468(18) 1.10519(8) 0.51707(4) 0.0205(3) Uani 1 4 d . . .
H56 H 0.82234 1.14398 0.49868 0.0307 Uiso 1 4 d . . .
H56A H 0.96235 1.10129 0.52361 0.0307 Uiso 1 4 d . . .
H56B H 0.76359 1.12628 0.53526 0.0307 Uiso 1 4 d . . .
C57 C 0.76355(17) 0.72247(8) 0.52441(4) 0.0170(3) Uani 1 4 d . . .
H57 H 0.81967 0.72881 0.50396 0.0204 Uiso 1 4 d . . .
C58 C 0.71318(17) 0.79508(8) 0.54119(4) 0.0166(3) Uani 1 4 d . . .
C59 C 0.65577(17) 0.78606(8) 0.57311(4) 0.0178(3) Uani 1 4 d . . .
H59 H 0.62661 0.83465 0.58548 0.0214 Uiso 1 4 d . . .
C60 C 0.64089(17) 0.70569(8) 0.58704(4) 0.0191(3) Uani 1 4 d . . .
C61 C 0.67624(17) 0.63407(8) 0.56825(4) 0.0189(3) Uani 1 4 d . . .
H61 H 0.65966 0.57968 0.57742 0.0227 Uiso 1 4 d . . .
C62 C 0.73555(17) 0.64092(8) 0.53620(4) 0.0176(3) Uani 1 4 d . . .
C63 C 0.57699(19) 0.69742(9) 0.62154(4) 0.0237(3) Uani 1 4 d . . .
H63 H 0.54083 0.63894 0.62564 0.0356 Uiso 1 4 d . . .
H63A H 0.47329 0.73485 0.62488 0.0356 Uiso 1 4 d . . .
H63B H 0.6754 0.71311 0.63649 0.0356 Uiso 1 4 d . . .
C64 C 0.71668(18) 0.58874(8) 0.48006(4) 0.0202(3) Uani 1 4 d . . .
H64 H 0.7071 0.64657 0.47425 0.0242 Uiso 1 4 d . . .
C65 C 0.74386(17) 0.56935(8) 0.51263(4) 0.0183(3) Uani 1 4 d . . .
C66 C 0.76236(17) 0.48409(8) 0.52064(4) 0.0192(3) Uani 1 4 d . . .
H66 H 0.7818 0.46816 0.5426 0.0231 Uiso 1 4 d . . .
C67 C 0.75252(18) 0.42213(8) 0.49662(4) 0.0200(3) Uani 1 4 d . . .
C68 C 0.72256(17) 0.44439(8) 0.46428(4) 0.0192(3) Uani 1 4 d . . .
H68 H 0.71572 0.40162 0.44819 0.0231 Uiso 1 4 d . . .
C69 C 0.70253(17) 0.52885(8) 0.45532(4) 0.0185(3) Uani 1 4 d . . .
C70 C 0.7667(2) 0.33001(9) 0.50556(4) 0.0265(3) Uani 1 4 d . . .
H70 H 0.65072 0.30208 0.50111 0.0398 Uiso 1 4 d . . .
H70A H 0.79705 0.32482 0.52866 0.0398 Uiso 1 4 d . . .
H70B H 0.86161 0.30334 0.4927 0.0398 Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.3957(19) yes . .
C1 C6 1.3984(19) yes . .
C2 C3 1.399(2) yes . .
C2 C34 1.4947(19) yes . .
C3 C4 1.4012(18) yes . .
C4 C5 1.404(2) yes . .
C4 C7 1.512(2) yes . .
C5 C6 1.398(2) yes . .
C6 C9 1.495(2) yes . .
C8 C9 1.390(2) yes . .
C8 C13 1.4012(19) yes . .
C9 C10 1.4018(18) yes . .
C10 C11 1.399(2) yes . .
C11 C12 1.398(2) yes . .
C11 C14 1.5105(18) yes . .
C12 C13 1.4001(19) yes . .
C13 C16 1.496(2) yes . .
C15 C16 1.3952(18) yes . .
C15 C20 1.394(2) yes . .
C16 C17 1.400(2) yes . .
C17 C18 1.401(2) yes . .
C18 C19 1.4020(19) yes . .
C18 C21 1.508(2) yes . .
C19 C20 1.395(2) yes . .
C20 C23 1.5007(18) yes . .
C22 C23 1.394(2) yes . .
C22 C27 1.3984(18) yes . .
C23 C24 1.398(2) yes . .
C24 C25 1.3987(18) yes . .
C25 C26 1.395(2) yes . .
C25 C28 1.510(2) yes . .
C26 C27 1.396(2) yes . .
C27 C30 1.489(2) yes . .
C29 C30 1.399(2) yes . .
C29 C34 1.393(2) yes . .
C30 C31 1.3978(19) yes . .
C31 C32 1.395(2) yes . .
C32 C33 1.402(2) yes . .
C32 C35 1.5113(19) yes . .
C33 C34 1.3963(18) yes . .
C36 C37 1.3999(18) yes . .
C36 C41 1.400(2) yes . .
C37 C38 1.402(2) yes . .
C37 C69 1.493(2) yes . .
C38 C39 1.401(2) yes . .
C39 C40 1.4049(18) yes . .
C39 C42 1.509(2) yes . .
C40 C41 1.397(2) yes . .
C41 C44 1.4956(18) yes . .
C43 C44 1.394(2) yes . .
C43 C48 1.3975(18) yes . .
C44 C45 1.397(2) yes . .
C45 C46 1.4021(18) yes . .
C46 C47 1.397(2) yes . .
C46 C49 1.507(2) yes . .
C47 C48 1.3987(19) yes . .
C48 C51 1.4901(17) yes . .
C50 C51 1.3969(18) yes . .
C50 C55 1.3929(17) yes . .
C51 C52 1.4024(18) yes . .
C52 C53 1.395(2) yes . .
C53 C54 1.398(2) yes . .
C53 C56 1.5065(18) yes . .
C54 C55 1.3970(18) yes . .
C55 C58 1.4912(19) yes . .
C57 C58 1.3960(19) yes . .
C57 C62 1.3975(19) yes . .
C58 C59 1.396(2) yes . .
C59 C60 1.4025(19) yes . .
C60 C61 1.401(2) yes . .
C60 C63 1.511(2) yes . .
C61 C62 1.402(2) yes . .
C62 C65 1.496(2) yes . .
C64 C65 1.391(2) yes . .
C64 C69 1.397(2) yes . .
C65 C66 1.3977(18) yes . .
C66 C67 1.397(2) yes . .
C67 C68 1.395(2) yes . .
C67 C70 1.5095(19) yes . .
C68 C69 1.3964(18) yes . .
C1 H1 0.9498(16) no . .
C3 H3 0.9500(13) no . .
C5 H5 0.9500(13) no . .
C7 H7 0.9800(14) no . .
C7 H7A 0.9800(14) no . .
C7 H7B 0.9800(14) no . .
C8 H8 0.9500(12) no . .
C10 H10 0.9503(16) no . .
C12 H12 0.9498(15) no . .
C14 H14 0.9803(15) no . .
C14 H14A 0.9798(16) no . .
C14 H14B 0.9801(14) no . .
C15 H15 0.9501(15) no . .
C17 H17 0.9501(13) no . .
C19 H19 0.9500(16) no . .
C21 H21 0.9799(14) no . .
C21 H21A 0.9801(16) no . .
C21 H21B 0.9800(14) no . .
C22 H22 0.9499(15) no . .
C24 H24 0.9498(16) no . .
C26 H26 0.9500(13) no . .
C28 H28 0.9800(14) no . .
C28 H28A 0.9799(14) no . .
C28 H28B 0.9799(16) no . .
C29 H29 0.9501(13) no . .
C31 H31 0.9501(14) no . .
C33 H33 0.9500(16) no . .
C35 H35 0.9800(14) no . .
C35 H35A 0.9800(16) no . .
C35 H35B 0.9800(14) no . .
C36 H36 0.9498(15) no . .
C38 H38 0.9500(13) no . .
C40 H40 0.9500(16) no . .
C42 H42 0.9800(14) no . .
C42 H42A 0.9801(15) no . .
C42 H42B 0.9801(15) no . .
C43 H43 0.9502(12) no . .
C45 H45 0.9503(16) no . .
C47 H47 0.9500(13) no . .
C49 H49 0.9799(15) no . .
C49 H49A 0.9800(15) no . .
C49 H49B 0.9801(15) no . .
C50 H50 0.9499(13) no . .
C52 H52 0.9500(13) no . .
C54 H54 0.9500(16) no . .
C56 H56 0.9801(15) no . .
C56 H56A 0.9799(14) no . .
C56 H56B 0.9799(15) no . .
C57 H57 0.9499(16) no . .
C59 H59 0.9502(14) no . .
C61 H61 0.9501(13) no . .
C63 H63 0.9800(14) no . .
C63 H63A 0.9800(14) no . .
C63 H63B 0.9800(15) no . .
C64 H64 0.9500(13) no . .
C66 H66 0.9499(16) no . .
C68 H68 0.9498(15) no . .
C70 H70 0.9800(15) no . .
C70 H70A 0.9800(16) no . .
C70 H70B 0.9801(16) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 C1 C6 123.51(14) yes . . .
C1 C2 C3 117.25(12) yes . . .
C1 C2 C34 116.79(13) yes . . .
C3 C2 C34 125.95(12) yes . . .
C2 C3 C4 121.06(12) yes . . .
C3 C4 C5 119.39(14) yes . . .
C3 C4 C7 120.02(12) yes . . .
C5 C4 C7 120.57(12) yes . . .
C4 C5 C6 121.01(12) yes . . .
C1 C6 C5 117.21(13) yes . . .
C1 C6 C9 115.73(14) yes . . .
C5 C6 C9 127.04(12) yes . . .
C9 C8 C13 123.43(12) yes . . .
C6 C9 C8 116.53(12) yes . . .
C6 C9 C10 125.69(14) yes . . .
C8 C9 C10 117.43(13) yes . . .
C9 C10 C11 120.34(15) yes . . .
C10 C11 C12 119.82(12) yes . . .
C10 C11 C14 120.08(14) yes . . .
C12 C11 C14 120.02(13) yes . . .
C11 C12 C13 121.13(13) yes . . .
C8 C13 C12 116.52(14) yes . . .
C8 C13 C16 118.03(11) yes . . .
C12 C13 C16 124.84(13) yes . . .
C16 C15 C20 124.65(14) yes . . .
C13 C16 C15 116.95(13) yes . . .
C13 C16 C17 126.45(12) yes . . .
C15 C16 C17 116.48(14) yes . . .
C16 C17 C18 121.17(12) yes . . .
C17 C18 C19 119.84(14) yes . . .
C17 C18 C21 120.20(13) yes . . .
C19 C18 C21 119.96(14) yes . . .
C18 C19 C20 120.81(14) yes . . .
C15 C20 C19 117.05(12) yes . . .
C15 C20 C23 116.44(13) yes . . .
C19 C20 C23 126.43(14) yes . . .
C23 C22 C27 123.11(14) yes . . .
C20 C23 C22 117.73(13) yes . . .
C20 C23 C24 124.53(14) yes . . .
C22 C23 C24 117.25(12) yes . . .
C23 C24 C25 120.97(14) yes . . .
C24 C25 C26 119.54(14) yes . . .
C24 C25 C28 120.88(14) yes . . .
C26 C25 C28 119.48(12) yes . . .
C25 C26 C27 121.04(12) yes . . .
C22 C27 C26 117.22(14) yes . . .
C22 C27 C30 116.12(13) yes . . .
C26 C27 C30 126.29(12) yes . . .
C30 C29 C34 123.47(13) yes . . .
C27 C30 C29 115.54(12) yes . . .
C27 C30 C31 127.29(13) yes . . .
C29 C30 C31 117.13(15) yes . . .
C30 C31 C32 120.91(13) yes . . .
C31 C32 C33 119.83(13) yes . . .
C31 C32 C35 119.87(12) yes . . .
C33 C32 C35 120.26(14) yes . . .
C32 C33 C34 120.75(14) yes . . .
C2 C34 C29 117.15(12) yes . . .
C2 C34 C33 125.41(12) yes . . .
C29 C34 C33 117.29(12) yes . . .
C37 C36 C41 122.88(14) yes . . .
C36 C37 C38 116.76(14) yes . . .
C36 C37 C69 117.43(13) yes . . .
C38 C37 C69 125.43(12) yes . . .
C37 C38 C39 121.42(12) yes . . .
C38 C39 C40 119.19(14) yes . . .
C38 C39 C42 120.87(12) yes . . .
C40 C39 C42 119.88(14) yes . . .
C39 C40 C41 120.77(14) yes . . .
C36 C41 C40 117.53(12) yes . . .
C36 C41 C44 116.10(12) yes . . .
C40 C41 C44 125.81(12) yes . . .
C44 C43 C48 124.01(12) yes . . .
C41 C44 C43 115.78(12) yes . . .
C41 C44 C45 126.81(13) yes . . .
C43 C44 C45 117.34(12) yes . . .
C44 C45 C46 120.57(14) yes . . .
C45 C46 C47 119.92(13) yes . . .
C45 C46 C49 119.76(14) yes . . .
C47 C46 C49 120.31(12) yes . . .
C46 C47 C48 121.17(12) yes . . .
C43 C48 C47 116.73(12) yes . . .
C43 C48 C51 116.67(11) yes . . .
C47 C48 C51 126.57(12) yes . . .
C51 C50 C55 123.75(12) yes . . .
C48 C51 C50 117.60(11) yes . . .
C48 C51 C52 125.75(11) yes . . .
C50 C51 C52 116.55(11) yes . . .
C51 C52 C53 121.20(12) yes . . .
C52 C53 C54 120.15(12) yes . . .
C52 C53 C56 120.14(13) yes . . .
C54 C53 C56 119.68(14) yes . . .
C53 C54 C55 120.22(14) yes . . .
C50 C55 C54 117.78(12) yes . . .
C50 C55 C58 115.05(11) yes . . .
C54 C55 C58 127.09(12) yes . . .
C58 C57 C62 123.27(14) yes . . .
C55 C58 C57 114.79(14) yes . . .
C55 C58 C59 126.78(12) yes . . .
C57 C58 C59 117.99(13) yes . . .
C58 C59 C60 120.39(13) yes . . .
C59 C60 C61 119.56(15) yes . . .
C59 C60 C63 119.46(13) yes . . .
C61 C60 C63 120.89(12) yes . . .
C60 C61 C62 121.43(12) yes . . .
C57 C62 C61 116.69(13) yes . . .
C57 C62 C65 117.89(14) yes . . .
C61 C62 C65 124.75(12) yes . . .
C65 C64 C69 124.37(12) yes . . .
C62 C65 C64 117.00(12) yes . . .
C62 C65 C66 125.75(15) yes . . .
C64 C65 C66 117.05(13) yes . . .
C65 C66 C67 120.54(15) yes . . .
C66 C67 C68 120.47(12) yes . . .
C66 C67 C70 120.27(14) yes . . .
C68 C67 C70 119.22(13) yes . . .
C67 C68 C69 120.72(13) yes . . .
C37 C69 C64 116.89(12) yes . . .
C37 C69 C68 126.28(13) yes . . .
C64 C69 C68 116.83(14) yes . . .
H1 C1 C2 118.24(13) no . . .
H1 C1 C6 118.25(13) no . . .
C2 C3 H3 119.46(12) no . . .
H3 C3 C4 119.48(13) no . . .
C4 C5 H5 119.50(15) no . . .
H5 C5 C6 119.49(13) no . . .
C4 C7 H7 109.47(13) no . . .
C4 C7 H7A 109.47(13) no . . .
C4 C7 H7B 109.47(12) no . . .
H7 C7 H7A 109.47(13) no . . .
H7 C7 H7B 109.47(15) no . . .
H7A C7 H7B 109.47(14) no . . .
H8 C8 C9 118.29(12) no . . .
H8 C8 C13 118.28(12) no . . .
C9 C10 H10 119.82(14) no . . .
H10 C10 C11 119.84(13) no . . .
C11 C12 H12 119.43(13) no . . .
H12 C12 C13 119.44(16) no . . .
C11 C14 H14 109.46(13) no . . .
C11 C14 H14A 109.48(12) no . . .
C11 C14 H14B 109.47(12) no . . .
H14 C14 H14A 109.49(14) no . . .
H14 C14 H14B 109.45(14) no . . .
H14A C14 H14B 109.48(14) no . . .
H15 C15 C16 117.67(15) no . . .
H15 C15 C20 117.69(12) no . . .
C16 C17 H17 119.43(15) no . . .
H17 C17 C18 119.40(15) no . . .
C18 C19 H19 119.60(15) no . . .
H19 C19 C20 119.60(13) no . . .
C18 C21 H21 109.47(13) no . . .
C18 C21 H21A 109.46(13) no . . .
C18 C21 H21B 109.48(13) no . . .
H21 C21 H21A 109.48(15) no . . .
H21 C21 H21B 109.48(14) no . . .
H21A C21 H21B 109.47(15) no . . .
H22 C22 C23 118.44(13) no . . .
H22 C22 C27 118.45(15) no . . .
C23 C24 H24 119.52(13) no . . .
H24 C24 C25 119.51(15) no . . .
C25 C26 H26 119.49(15) no . . .
H26 C26 C27 119.47(15) no . . .
C25 C28 H28 109.47(13) no . . .
C25 C28 H28A 109.48(13) no . . .
C25 C28 H28B 109.47(13) no . . .
H28 C28 H28A 109.48(14) no . . .
H28 C28 H28B 109.47(15) no . . .
H28A C28 H28B 109.47(15) no . . .
H29 C29 C30 118.26(16) no . . .
H29 C29 C34 118.27(14) no . . .
C30 C31 H31 119.54(16) no . . .
H31 C31 C32 119.56(13) no . . .
C32 C33 H33 119.63(13) no . . .
H33 C33 C34 119.62(13) no . . .
C32 C35 H35 109.47(13) no . . .
C32 C35 H35A 109.47(12) no . . .
C32 C35 H35B 109.48(13) no . . .
H35 C35 H35A 109.48(14) no . . .
H35 C35 H35B 109.46(13) no . . .
H35A C35 H35B 109.46(14) no . . .
H36 C36 C37 118.56(15) no . . .
H36 C36 C41 118.56(12) no . . .
C37 C38 H38 119.29(15) no . . .
H38 C38 C39 119.29(15) no . . .
C39 C40 H40 119.62(15) no . . .
H40 C40 C41 119.61(12) no . . .
C39 C42 H42 109.48(14) no . . .
C39 C42 H42A 109.48(13) no . . .
C39 C42 H42B 109.47(12) no . . .
H42 C42 H42A 109.48(14) no . . .
H42 C42 H42B 109.46(14) no . . .
H42A C42 H42B 109.46(15) no . . .
H43 C43 C44 118.01(12) no . . .
H43 C43 C48 117.98(12) no . . .
C44 C45 H45 119.71(13) no . . .
H45 C45 C46 119.72(14) no . . .
C46 C47 H47 119.40(14) no . . .
H47 C47 C48 119.43(15) no . . .
C46 C49 H49 109.47(14) no . . .
C46 C49 H49A 109.46(13) no . . .
C46 C49 H49B 109.47(13) no . . .
H49 C49 H49A 109.48(14) no . . .
H49 C49 H49B 109.48(14) no . . .
H49A C49 H49B 109.46(16) no . . .
H50 C50 C51 118.12(12) no . . .
H50 C50 C55 118.13(12) no . . .
C51 C52 H52 119.40(12) no . . .
H52 C52 C53 119.39(12) no . . .
C53 C54 H54 119.89(13) no . . .
H54 C54 C55 119.89(13) no . . .
C53 C56 H56 109.48(14) no . . .
C53 C56 H56A 109.47(11) no . . .
C53 C56 H56B 109.47(12) no . . .
H56 C56 H56A 109.46(13) no . . .
H56 C56 H56B 109.46(12) no . . .
H56A C56 H56B 109.48(15) no . . .
H57 C57 C58 118.36(13) no . . .
H57 C57 C62 118.36(13) no . . .
C58 C59 H59 119.81(13) no . . .
H59 C59 C60 119.79(16) no . . .
C60 C61 H61 119.29(16) no . . .
H61 C61 C62 119.28(14) no . . .
C60 C63 H63 109.49(13) no . . .
C60 C63 H63A 109.48(13) no . . .
C60 C63 H63B 109.47(13) no . . .
H63 C63 H63A 109.47(14) no . . .
H63 C63 H63B 109.46(15) no . . .
H63A C63 H63B 109.46(15) no . . .
H64 C64 C65 117.81(14) no . . .
H64 C64 C69 117.82(15) no . . .
C65 C66 H66 119.73(14) no . . .
H66 C66 C67 119.73(13) no . . .
C67 C68 H68 119.63(13) no . . .
H68 C68 C69 119.65(16) no . . .
C67 C70 H70 109.46(13) no . . .
C67 C70 H70A 109.47(13) no . . .
C67 C70 H70B 109.46(14) no . . .
H70 C70 H70A 109.49(15) no . . .
H70 C70 H70B 109.46(15) no . . .
H70A C70 H70B 109.48(15) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C6 C5 8.01(19) no . . . .
C2 C1 C6 C9 -173.33(11) no . . . .
C6 C1 C2 C3 -6.35(19) no . . . .
C6 C1 C2 C34 174.96(11) no . . . .
C1 C2 C3 C4 -0.64(18) no . . . .
C1 C2 C34 C29 -26.54(16) no . . . .
C1 C2 C34 C33 148.96(11) no . . . .
C3 C2 C34 C29 154.89(11) no . . . .
C3 C2 C34 C33 -29.61(19) no . . . .
C34 C2 C3 C4 177.92(10) no . . . .
C2 C3 C4 C5 5.54(17) no . . . .
C2 C3 C4 C7 -173.18(10) no . . . .
C3 C4 C5 C6 -3.79(18) no . . . .
C7 C4 C5 C6 174.93(10) no . . . .
C4 C5 C6 C1 -2.72(17) no . . . .
C4 C5 C6 C9 178.79(10) no . . . .
C1 C6 C9 C8 29.55(15) no . . . .
C1 C6 C9 C10 -143.40(12) no . . . .
C5 C6 C9 C8 -151.93(12) no . . . .
C5 C6 C9 C10 35.11(19) no . . . .
C9 C8 C13 C12 -11.95(18) no . . . .
C9 C8 C13 C16 159.48(11) no . . . .
C13 C8 C9 C6 -161.30(10) no . . . .
C13 C8 C9 C10 12.26(17) no . . . .
C6 C9 C10 C11 169.88(10) no . . . .
C8 C9 C10 C11 -3.02(17) no . . . .
C9 C10 C11 C12 -5.77(17) no . . . .
C9 C10 C11 C14 177.39(10) no . . . .
C10 C11 C12 C13 6.03(18) no . . . .
C14 C11 C12 C13 -177.12(10) no . . . .
C11 C12 C13 C8 2.48(17) no . . . .
C11 C12 C13 C16 -168.30(11) no . . . .
C8 C13 C16 C15 -18.71(16) no . . . .
C8 C13 C16 C17 165.52(10) no . . . .
C12 C13 C16 C15 151.93(12) no . . . .
C12 C13 C16 C17 -23.8(2) no . . . .
C16 C15 C20 C19 -0.14(19) no . . . .
C16 C15 C20 C23 -177.22(11) no . . . .
C20 C15 C16 C13 -176.61(11) no . . . .
C20 C15 C16 C17 -0.42(19) no . . . .
C13 C16 C17 C18 176.28(10) no . . . .
C15 C16 C17 C18 0.50(17) no . . . .
C16 C17 C18 C19 -0.04(18) no . . . .
C16 C17 C18 C21 -179.45(10) no . . . .
C17 C18 C19 C20 -0.55(17) no . . . .
C21 C18 C19 C20 178.86(10) no . . . .
C18 C19 C20 C15 0.62(17) no . . . .
C18 C19 C20 C23 177.38(10) no . . . .
C15 C20 C23 C22 -23.05(16) no . . . .
C15 C20 C23 C24 148.75(12) no . . . .
C19 C20 C23 C22 160.18(11) no . . . .
C19 C20 C23 C24 -28.02(19) no . . . .
C23 C22 C27 C26 10.50(18) no . . . .
C23 C22 C27 C30 -162.91(11) no . . . .
C27 C22 C23 C20 162.98(10) no . . . .
C27 C22 C23 C24 -9.42(18) no . . . .
C20 C23 C24 C25 -170.28(10) no . . . .
C22 C23 C24 C25 1.55(17) no . . . .
C23 C24 C25 C26 4.73(18) no . . . .
C23 C24 C25 C28 -178.98(10) no . . . .
C24 C25 C26 C27 -3.60(18) no . . . .
C28 C25 C26 C27 -179.94(10) no . . . .
C25 C26 C27 C22 -3.71(17) no . . . .
C25 C26 C27 C30 168.94(10) no . . . .
C22 C27 C30 C29 35.79(15) no . . . .
C22 C27 C30 C31 -141.55(12) no . . . .
C26 C27 C30 C29 -136.93(12) no . . . .
C26 C27 C30 C31 45.73(19) no . . . .
C30 C29 C34 C2 167.61(10) no . . . .
C30 C29 C34 C33 -8.27(18) no . . . .
C34 C29 C30 C27 -169.17(10) no . . . .
C34 C29 C30 C31 8.46(18) no . . . .
C27 C30 C31 C32 175.07(11) no . . . .
C29 C30 C31 C32 -2.24(18) no . . . .
C30 C31 C32 C33 -3.69(18) no . . . .
C30 C31 C32 C35 178.44(10) no . . . .
C31 C32 C33 C34 3.90(17) no . . . .
C35 C32 C33 C34 -178.24(10) no . . . .
C32 C33 C34 C2 -173.63(10) no . . . .
C32 C33 C34 C29 1.86(17) no . . . .
C37 C36 C41 C40 12.91(18) no . . . .
C37 C36 C41 C44 -159.09(11) no . . . .
C41 C36 C37 C38 -12.69(18) no . . . .
C41 C36 C37 C69 160.64(11) no . . . .
C36 C37 C38 C39 3.11(18) no . . . .
C36 C37 C69 C64 -23.37(16) no . . . .
C36 C37 C69 C68 157.09(11) no . . . .
C38 C37 C69 C64 149.31(12) no . . . .
C38 C37 C69 C68 -30.23(19) no . . . .
C69 C37 C38 C39 -169.62(10) no . . . .
C37 C38 C39 C40 5.64(18) no . . . .
C37 C38 C39 C42 -177.33(10) no . . . .
C38 C39 C40 C41 -5.47(17) no . . . .
C42 C39 C40 C41 177.47(10) no . . . .
C39 C40 C41 C36 -3.43(17) no . . . .
C39 C40 C41 C44 167.70(10) no . . . .
C36 C41 C44 C43 29.35(15) no . . . .
C36 C41 C44 C45 -153.68(11) no . . . .
C40 C41 C44 C43 -141.89(12) no . . . .
C40 C41 C44 C45 35.08(19) no . . . .
C44 C43 C48 C47 -4.88(17) no . . . .
C44 C43 C48 C51 176.95(10) no . . . .
C48 C43 C44 C41 -177.48(10) no . . . .
C48 C43 C44 C45 5.24(18) no . . . .
C41 C44 C45 C46 -178.20(10) no . . . .
C43 C44 C45 C46 -1.27(18) no . . . .
C44 C45 C46 C47 -2.74(18) no . . . .
C44 C45 C46 C49 176.18(10) no . . . .
C45 C46 C47 C48 3.12(18) no . . . .
C49 C46 C47 C48 -175.80(11) no . . . .
C46 C47 C48 C43 0.55(17) no . . . .
C46 C47 C48 C51 178.51(10) no . . . .
C43 C48 C51 C50 -27.05(15) no . . . .
C43 C48 C51 C52 149.12(11) no . . . .
C47 C48 C51 C50 154.99(11) no . . . .
C47 C48 C51 C52 -28.85(19) no . . . .
C51 C50 C55 C54 6.17(17) no . . . .
C51 C50 C55 C58 -170.65(10) no . . . .
C55 C50 C51 C48 169.74(10) no . . . .
C55 C50 C51 C52 -6.78(17) no . . . .
C48 C51 C52 C53 -173.58(10) no . . . .
C50 C51 C52 C53 2.63(17) no . . . .
C51 C52 C53 C54 1.83(18) no . . . .
C51 C52 C53 C56 -179.95(10) no . . . .
C52 C53 C54 C55 -2.53(18) no . . . .
C56 C53 C54 C55 179.24(10) no . . . .
C53 C54 C55 C50 -1.29(17) no . . . .
C53 C54 C55 C58 175.09(10) no . . . .
C50 C55 C58 C57 39.68(15) no . . . .
C50 C55 C58 C59 -132.52(12) no . . . .
C54 C55 C58 C57 -136.79(12) no . . . .
C54 C55 C58 C59 51.01(19) no . . . .
C58 C57 C62 C61 -8.71(19) no . . . .
C58 C57 C62 C65 162.38(11) no . . . .
C62 C57 C58 C55 -163.63(11) no . . . .
C62 C57 C58 C59 9.29(19) no . . . .
C55 C58 C59 C60 168.76(11) no . . . .
C57 C58 C59 C60 -3.21(18) no . . . .
C58 C59 C60 C61 -2.85(18) no . . . .
C58 C59 C60 C63 -179.50(10) no . . . .
C59 C60 C61 C62 3.38(18) no . . . .
C63 C60 C61 C62 179.98(11) no . . . .
C60 C61 C62 C57 2.18(18) no . . . .
C60 C61 C62 C65 -168.23(11) no . . . .
C57 C62 C65 C64 -21.46(16) no . . . .
C57 C62 C65 C66 163.86(11) no . . . .
C61 C62 C65 C64 148.83(12) no . . . .
C61 C62 C65 C66 -25.84(19) no . . . .
C65 C64 C69 C37 178.51(11) no . . . .
C65 C64 C69 C68 -1.91(19) no . . . .
C69 C64 C65 C62 -173.53(11) no . . . .
C69 C64 C65 C66 1.62(19) no . . . .
C62 C65 C66 C67 174.33(10) no . . . .
C64 C65 C66 C67 -0.34(18) no . . . .
C65 C66 C67 C68 -0.53(19) no . . . .
C65 C66 C67 C70 -178.07(10) no . . . .
C66 C67 C68 C69 0.23(19) no . . . .
C70 C67 C68 C69 177.79(11) no . . . .
C67 C68 C69 C37 -179.54(11) no . . . .
C67 C68 C69 C64 0.92(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 2.761(2) no . .
C1 C8 2.7969(19) no . .
C1 C29 2.818(2) no . .
C2 C5 2.8142(19) no . .
C3 C6 2.8125(19) no . .
C3 C33 3.1784(18) no . .
C5 C10 3.228(2) no . .
C8 C11 2.7493(18) no . .
C8 C15 2.816(2) no . .
C9 C12 2.805(2) no . .
C10 C13 2.820(2) no . .
C12 C17 3.163(2) no . .
C15 C18 2.747(2) no . .
C15 C22 2.8138(18) no . .
C16 C19 2.823(2) no . .
C17 C20 2.8136(18) no . .
C19 C24 3.1700(18) no . .
C22 C25 2.756(2) no . .
C22 C29 2.816(2) no . .
C23 C26 2.8077(18) no . .
C24 C27 2.805(2) no . .
C26 C31 3.279(2) no . .
C29 C32 2.7529(19) no . .
C30 C33 2.812(2) no . .
C31 C34 2.8115(19) no . .
C36 C39 2.764(2) no . .
C36 C43 2.7915(18) no . .
C36 C64 2.816(2) no . .
C37 C40 2.820(2) no . .
C38 C41 2.8051(18) no . .
C38 C68 3.187(2) no . .
C40 C45 3.2220(18) no . .
C43 C46 2.7507(19) no . .
C43 C50 2.8251(18) no . .
C44 C47 2.8099(18) no . .
C45 C48 2.821(2) no . .
C47 C52 3.193(2) no . .
C50 C53 2.7504(18) no . .
C50 C57 2.8010(19) no . .
C51 C54 2.824(2) no . .
C52 C55 2.8027(18) no . .
C54 C59 3.312(2) no . .
C57 C60 2.761(2) no . .
C57 C64 2.819(2) no . .
C58 C61 2.8005(19) no . .
C59 C62 2.825(2) no . .
C61 C66 3.154(2) no . .
C64 C67 2.7401(18) no . .
C65 C68 2.814(2) no . .
C66 C69 2.817(2) no . .
C5 C40 3.479(2) no . 2_655
C7 C42 3.466(2) no . 2_755
C8 C32 3.5032(17) no . 2_755
C8 C33 3.5101(17) no . 2_755
C9 C32 3.4336(17) no . 2_755
C10 C29 3.4886(18) no . 2_755
C10 C31 3.5672(18) no . 2_655
C10 C34 3.5956(18) no . 2_755
C11 C32 3.5570(17) no . 2_655
C11 C34 3.4351(17) no . 2_755
C12 C32 3.5874(18) no . 2_655
C13 C35 3.5759(19) no . 2_655
C18 C59 3.5752(18) no . 3_776
C21 C58 3.502(2) no . 3_776
C21 C59 3.5705(19) no . 3_776
C23 C46 3.5050(17) no . .
C23 C49 3.5990(19) no . 1_655
C24 C43 3.4069(18) no . .
C24 C48 3.4890(18) no . .
C25 C43 3.4380(18) no . .
C25 C44 3.4135(18) no . .
C26 C40 3.3934(18) no . .
C28 C43 3.5069(19) no . .
C29 C10 3.4886(18) no . 2_745
C31 C10 3.5672(18) no . 2_645
C32 C8 3.5032(17) no . 2_745
C32 C9 3.4336(17) no . 2_745
C32 C11 3.5570(17) no . 2_645
C32 C12 3.5874(18) no . 2_645
C33 C8 3.5101(17) no . 2_745
C34 C10 3.5956(18) no . 2_745
C34 C11 3.4351(17) no . 2_745
C35 C13 3.5759(19) no . 2_645
C40 C5 3.479(2) no . 2_645
C40 C26 3.3934(18) no . .
C42 C7 3.466(2) no . 2_745
C43 C24 3.4069(18) no . .
C43 C25 3.4380(18) no . .
C43 C28 3.5069(19) no . .
C44 C25 3.4135(18) no . .
C46 C23 3.5050(17) no . .
C48 C24 3.4890(18) no . .
C49 C23 3.5990(19) no . 1_455
C50 C52 3.5729(17) no . 3_676
C50 C53 3.5102(17) no . 3_676
C50 C56 3.5164(18) no . 3_676
C51 C53 3.3313(17) no . 3_676
C52 C50 3.5729(17) no . 3_676
C52 C53 3.5784(17) no . 3_676
C52 C54 3.5789(17) no . 3_676
C52 C55 3.5996(17) no . 3_676
C53 C50 3.5102(17) no . 3_676
C53 C51 3.3313(17) no . 3_676
C53 C52 3.5784(17) no . 3_676
C53 C53 3.5595(17) no . 3_776
C54 C52 3.5789(17) no . 3_676
C55 C52 3.5996(17) no . 3_676
C56 C50 3.5164(18) no . 3_676
C58 C21 3.502(2) no . 3_776
C59 C18 3.5752(18) no . 3_776
C59 C21 3.5705(19) no . 3_776
C61 C68 3.4548(19) no . 3_666
C65 C68 3.5926(18) no . 3_666
C66 C69 3.5920(18) no . 3_666
C68 C61 3.4548(19) no . 3_666
C68 C65 3.5926(18) no . 3_666
C69 C66 3.5920(18) no . 3_666
C1 H3 3.2484(15) no . .
C1 H5 3.2495(15) no . .
C1 H8 2.5528(15) no . .
C1 H15 3.4839(17) no . .
C1 H29 2.5215(15) no . .
H1 C3 3.2394(13) no . .
H1 C5 3.2389(15) no . .
H1 C8 2.4705(13) no . .
H1 H8 2.16145(9) no . .
H1 C9 2.5518(13) no . .
H1 C13 3.5869(14) no . .
H1 C15 3.5299(16) no . .
H1 H15 2.63154(18) no . .
H1 H22 2.92045(16) no . .
H1 C29 2.4797(13) no . .
H1 H29 2.06271(9) no . .
H1 C34 2.5691(13) no . .
C2 H29 2.5834(17) no . .
C2 H33 2.7620(13) no . .
C3 H5 3.2767(13) no . .
C3 H7 2.5847(12) no . .
C3 H7A 3.2424(13) no . .
C3 H7B 3.0229(13) no . .
C3 H33 2.9470(13) no . .
H3 C5 3.2762(13) no . .
H3 C7 2.6722(15) no . .
H3 H7 2.38016(12) no . .
H3 H7A 3.46751(16) no . .
H3 H7B 3.16511(15) no . .
H3 C33 2.9695(14) no . .
H3 H33 2.52347(10) no . .
H3 C34 2.7705(12) no . .
C5 H7 3.3071(15) no . .
C5 H7A 2.6710(16) no . .
C5 H7B 2.9021(16) no . .
C5 H10 3.0169(13) no . .
H5 C7 2.6845(15) no . .
H5 H7 3.57858(17) no . .
H5 H7A 2.52491(12) no . .
H5 H7B 2.95962(15) no . .
H5 C9 2.7905(16) no . .
H5 C10 3.0384(15) no . .
H5 H10 2.61271(11) no . .
C6 H8 2.5803(17) no . .
C6 H10 2.7798(13) no . .
C8 H10 3.2488(13) no . .
C8 H12 3.2467(13) no . .
C8 H15 2.4178(13) no . .
H8 C10 3.2342(14) no . .
H8 C12 3.2331(13) no . .
H8 C15 2.5457(16) no . .
H8 H15 1.97355(9) no . .
H8 C16 2.6267(15) no . .
H8 H22 3.57153(15) no . .
H8 H29 3.03701(19) no . .
C10 H12 3.2722(16) no . .
C10 H14 3.2240(13) no . .
C10 H14A 2.5733(13) no . .
C10 H14B 3.0452(13) no . .
H10 C12 3.2752(17) no . .
H10 C14 2.6733(14) no . .
H10 H14 3.45457(14) no . .
H10 H14A 2.37209(12) no . .
H10 H14B 3.18850(16) no . .
C12 H14 2.6528(14) no . .
C12 H14A 3.2943(16) no . .
C12 H14B 2.8917(14) no . .
C12 H17 2.9437(17) no . .
H12 C14 2.6642(16) no . .
H12 H14 2.50330(12) no . .
H12 H14A 3.5611(2) no . .
H12 H14B 2.93436(14) no . .
H12 C16 2.7587(13) no . .
H12 C17 2.9093(15) no . .
H12 H17 2.44892(16) no . .
C13 H15 2.5629(13) no . .
C13 H17 2.7817(16) no . .
C15 H17 3.2409(13) no . .
C15 H19 3.2425(16) no . .
C15 H22 2.5379(13) no . .
H15 C17 3.2310(14) no . .
H15 C19 3.2313(16) no . .
H15 C22 2.4239(13) no . .
H15 H22 1.99031(10) no . .
H15 C23 2.5538(15) no . .
H15 C29 3.5404(14) no . .
H15 H29 2.76768(13) no . .
C17 H19 3.2805(14) no . .
C17 H21 2.6322(16) no . .
C17 H21A 3.2849(17) no . .
C17 H21B 2.9307(16) no . .
H17 C19 3.2795(13) no . .
H17 C21 2.6687(16) no . .
H17 H21 2.47364(18) no . .
H17 H21A 3.5493(2) no . .
H17 H21B 2.98773(17) no . .
C19 H21 3.2581(13) no . .
C19 H21A 2.5956(15) no . .
C19 H21B 2.9857(13) no . .
C19 H24 2.9228(13) no . .
H19 C21 2.6681(14) no . .
H19 H21 3.5077(2) no . .
H19 H21A 2.41140(12) no . .
H19 H21B 3.08266(17) no . .
H19 C23 2.7821(15) no . .
H19 C24 2.9615(13) no . .
H19 H24 2.48721(14) no . .
C20 H22 2.6104(15) no . .
C20 H24 2.7528(15) no . .
C22 H24 3.2459(17) no . .
C22 H26 3.2478(13) no . .
C22 H29 2.5431(15) no . .
H22 C24 3.2360(16) no . .
H22 C26 3.2365(14) no . .
H22 C29 2.5966(15) no . .
H22 H29 2.30947(11) no . .
H22 C30 2.5752(13) no . .
C24 H26 3.2691(14) no . .
C24 H28 3.0281(13) no . .
C24 H28A 3.2475(13) no . .
C24 H28B 2.5983(15) no . .
H24 C26 3.2681(15) no . .
H24 C28 2.6833(14) no . .
H24 H28 3.14136(16) no . .
H24 H28A 3.4980(2) no . .
H24 H28B 2.41324(13) no . .
C26 H28 2.8641(16) no . .
C26 H28A 2.6548(16) no . .
C26 H28B 3.2922(17) no . .
C26 H31 3.1241(16) no . .
H26 C28 2.6512(17) no . .
H26 H28 2.87779(18) no . .
H26 H28A 2.51991(18) no . .
H26 H28B 3.5613(2) no . .
H26 C30 2.7762(16) no . .
H26 C31 3.1002(16) no . .
H26 H31 2.75466(17) no . .
C27 H29 2.5494(15) no . .
C27 H31 2.7923(14) no . .
C29 H31 3.2497(13) no . .
C29 H33 3.2456(16) no . .
H29 C31 3.2386(13) no . .
H29 C33 3.2348(15) no . .
C31 H33 3.2747(16) no . .
C31 H35 2.8623(15) no . .
C31 H35A 3.2982(16) no . .
C31 H35B 2.6687(14) no . .
H31 C33 3.2755(15) no . .
H31 C35 2.6607(16) no . .
H31 H35 2.88162(15) no . .
H31 H35A 3.5713(3) no . .
H31 H35B 2.53758(14) no . .
C33 H35 3.0686(13) no . .
C33 H35A 2.5736(13) no . .
C33 H35B 3.2171(13) no . .
H33 C35 2.6772(14) no . .
H33 H35 3.21728(18) no . .
H33 H35A 2.36808(13) no . .
H33 H35B 3.44068(15) no . .
C36 H38 3.2482(13) no . .
C36 H40 3.2539(16) no . .
C36 H43 2.4367(13) no . .
C36 H64 2.4445(16) no . .
H36 C38 3.2365(14) no . .
H36 C40 3.2393(16) no . .
H36 C43 2.5667(13) no . .
H36 H43 2.13564(11) no . .
H36 C44 2.5920(15) no . .
H36 H50 3.08628(15) no . .
H36 C64 2.5580(15) no . .
H36 H64 2.05748(11) no . .
H36 C69 2.6130(13) no . .
C37 H43 3.5415(13) no . .
C37 H64 2.5635(16) no . .
C37 H68 2.7758(13) no . .
C38 H40 3.2759(14) no . .
C38 H42 2.5703(16) no . .
C38 H42A 3.1326(16) no . .
C38 H42B 3.1708(17) no . .
C38 H68 2.9780(15) no . .
H38 C40 3.2743(13) no . .
H38 C42 2.6812(16) no . .
H38 H42 2.35892(17) no . .
H38 H42A 3.3013(2) no . .
H38 H42B 3.3806(2) no . .
H38 C68 2.9511(17) no . .
H38 H68 2.51273(15) no . .
H38 C69 2.7654(16) no . .
C40 H42 3.3190(13) no . .
C40 H42A 2.7676(14) no . .
C40 H42B 2.7601(15) no . .
C40 H45 3.0445(13) no . .
H40 C42 2.6702(14) no . .
H40 H42A 2.70422(11) no . .
H40 H42B 2.71310(15) no . .
H40 C44 2.7765(15) no . .
H40 C45 3.0060(13) no . .
H40 H45 2.61469(12) no . .
C41 H43 2.5425(13) no . .
C41 H45 2.7891(13) no . .
C43 H45 3.2482(12) no . .
C43 H47 3.2447(13) no . .
C43 H50 2.5213(13) no . .
C43 H64 3.4574(13) no . .
H43 C45 3.2368(16) no . .
H43 C47 3.2352(13) no . .
H43 C50 2.4753(13) no . .
H43 H50 2.03741(13) no . .
H43 C51 2.5606(13) no . .
H43 H57 2.97760(18) no . .
H43 C64 3.4740(14) no . .
H43 H64 2.56356(12) no . .
C45 H47 3.2767(14) no . .
C45 H49 3.2701(13) no . .
C45 H49A 2.6073(14) no . .
C45 H49B 2.9508(14) no . .
H45 C47 3.2783(15) no . .
H45 C49 2.6661(14) no . .
H45 H49 3.5244(2) no . .
H45 H49A 2.43038(13) no . .
H45 H49B 3.04145(18) no . .
C47 H49 2.6133(15) no . .
C47 H49A 3.2694(16) no . .
C47 H49B 2.9557(16) no . .
C47 H52 2.9630(15) no . .
H47 C49 2.6670(16) no . .
H47 H49 2.43373(15) no . .
H47 H49A 3.5222(2) no . .
H47 H49B 3.0484(2) no . .
H47 C51 2.7781(12) no . .
H47 C52 2.9854(12) no . .
H47 H52 2.53639(14) no . .
C48 H50 2.5874(13) no . .
C48 H52 2.7681(13) no . .
C50 H52 3.2447(13) no . .
C50 H54 3.2520(12) no . .
C50 H57 2.5877(12) no . .
C50 H64 3.5334(13) no . .
H50 C52 3.2358(13) no . .
H50 C54 3.2400(14) no . .
H50 C57 2.5337(14) no . .
H50 H57 2.32628(9) no . .
H50 C58 2.5307(16) no . .
H50 H64 2.79931(15) no . .
C52 H54 3.2764(13) no . .
C52 H56 2.5496(13) no . .
C52 H56A 3.1272(12) no . .
C52 H56B 3.1467(13) no . .
H52 C54 3.2740(16) no . .
H52 C56 2.6602(16) no . .
H52 H56 2.32918(10) no . .
H52 H56A 3.30600(18) no . .
H52 H56B 3.3373(2) no . .
C54 H56 3.3097(13) no . .
C54 H56A 2.7546(13) no . .
C54 H56B 2.7538(13) no . .
C54 H59 3.1623(15) no . .
H54 C56 2.6623(14) no . .
H54 H56 3.59583(17) no . .
H54 H56A 2.69770(12) no . .
H54 H56B 2.70281(16) no . .
H54 C58 2.7950(13) no . .
H54 C59 3.1822(13) no . .
H54 H59 2.86033(12) no . .
C55 H57 2.5443(13) no . .
C55 H59 2.7925(13) no . .
C57 H59 3.2550(15) no . .
C57 H61 3.2459(15) no . .
C57 H64 2.4258(16) no . .
H57 C59 3.2422(16) no . .
H57 C61 3.2375(15) no . .
H57 C64 2.5424(13) no . .
H57 H64 1.96721(8) no . .
H57 C65 2.6146(13) no . .
C59 H61 3.2765(13) no . .
C59 H63 3.3017(15) no . .
C59 H63A 2.6659(15) no . .
C59 H63B 2.8615(16) no . .
H59 C61 3.2796(13) no . .
H59 C63 2.6633(15) no . .
H59 H63 3.57729(18) no . .
H59 H63A 2.54403(11) no . .
H59 H63B 2.87296(14) no . .
C61 H63 2.5826(16) no . .
C61 H63A 3.2160(15) no . .
C61 H63B 3.0819(16) no . .
C61 H66 2.9436(13) no . .
H61 C63 2.6827(15) no . .
H61 H63 2.37757(13) no . .
H61 H63A 3.44158(15) no . .
H61 H63B 3.22816(16) no . .
H61 C65 2.7567(16) no . .
H61 C66 2.8987(15) no . .
H61 H66 2.45644(11) no . .
C62 H64 2.5638(17) no . .
C62 H66 2.7720(13) no . .
C64 H66 3.2426(15) no . .
C64 H68 3.2446(14) no . .
H64 C66 3.2320(14) no . .
H64 C68 3.2334(13) no . .
C66 H68 3.2772(16) no . .
C66 H70 3.1046(13) no . .
C66 H70A 2.5588(13) no . .
C66 H70B 3.1775(13) no . .
H66 C68 3.2777(17) no . .
H66 C70 2.6721(15) no . .
H66 H70 3.28032(15) no . .
H66 H70A 2.34693(14) no . .
H66 H70B 3.38257(16) no . .
C68 H70 2.7747(14) no . .
C68 H70A 3.3042(15) no . .
C68 H70B 2.7205(13) no . .
H68 C70 2.6482(16) no . .
H68 H70 2.74097(14) no . .
H68 H70A 3.5806(2) no . .
H68 H70B 2.62965(12) no . .
C1 H14 3.3419(13) no . 2_645
C1 H14B 3.2492(13) no . 2_745
C1 H35 3.5911(13) no . 2_755
C1 H35B 3.4014(13) no . 2_655
C1 H42B 2.8228(15) no . 2_655
H1 H14 2.97774(12) no . 2_645
H1 H35B 2.82141(12) no . 2_655
H1 H42B 3.2763(2) no . 2_655
C2 H14 3.3430(13) no . 2_645
C2 H14B 2.8915(13) no . 2_745
C2 H42B 2.8391(14) no . 2_655
C3 H12 3.4643(12) no . 2_745
C3 H14B 3.2024(12) no . 2_745
C3 H42A 3.5965(12) no . 2_755
C3 H42B 2.8907(12) no . 2_655
C3 H63 3.1816(12) no . 4_564
C3 H63B 3.4171(13) no . 4_564
H3 C12 3.1595(13) no . 2_745
H3 H12 2.96191(14) no . 2_745
H3 H14B 3.4991(2) no . 2_745
H3 H17 3.49621(14) no . 2_745
H3 H42B 3.45317(15) no . 2_655
H3 C63 2.9935(16) no . 4_564
H3 H63 2.59395(15) no . 4_564
H3 H63A 3.57215(15) no . 4_564
H3 H63B 2.52656(12) no . 4_564
C4 H42A 2.9783(12) no . 2_755
C4 H42B 2.9507(12) no . 2_655
C5 H26 3.1622(14) no . 2_755
C5 H31 3.3769(12) no . 2_755
C5 H40 3.1739(13) no . 2_655
C5 H42A 3.3505(12) no . 2_755
C5 H42B 3.0461(12) no . 2_655
H5 C26 3.0770(14) no . 2_755
H5 H26 2.38010(10) no . 2_755
H5 C27 3.5531(12) no . 2_755
H5 C30 3.3477(13) no . 2_755
H5 C31 3.2233(14) no . 2_755
H5 H31 3.07364(15) no . 2_755
H5 C40 3.3560(14) no . 2_655
H5 H40 3.01356(15) no . 2_655
H5 H42A 3.42254(15) no . 2_755
H5 H45 3.13946(14) no . 2_655
C6 H35 3.3256(14) no . 2_755
C6 H35B 3.5884(13) no . 2_655
C6 H42B 3.0304(14) no . 2_655
C7 H26 3.2641(14) no . 2_755
C7 H42 3.3529(14) no . 2_755
C7 H42A 2.9444(14) no . 2_755
C7 H61 3.2661(16) no . 4_564
C7 H63 3.3473(14) no . 4_564
H7 H17 3.50557(18) no . 2_745
H7 C38 3.4693(13) no . 2_755
H7 H38 3.08038(16) no . 2_755
H7 C39 3.5607(12) no . 2_755
H7 C42 3.2602(15) no . 2_755
H7 H42 2.89195(15) no . 2_755
H7 H42A 2.98317(13) no . 2_755
H7 C61 3.4437(15) no . 4_564
H7 H61 2.80575(15) no . 4_564
H7 C63 3.4531(14) no . 4_564
H7 H63 2.91500(12) no . 4_564
H7 H63B 3.30856(18) no . 4_564
H7A C26 3.3050(13) no . 2_755
H7A H26 2.41125(13) no . 2_755
H7A C28 3.4422(15) no . 2_755
H7A H28 3.34897(16) no . 2_755
H7A H28A 2.82973(13) no . 2_755
H7A C38 3.3204(13) no . 2_755
H7A H38 3.38261(14) no . 2_755
H7A C39 3.0287(12) no . 2_755
H7A C42 3.0198(15) no . 2_755
H7A H42 3.15592(13) no . 2_755
H7A H42A 2.49102(12) no . 2_755
H7B C36 3.0487(14) no . 2_655
H7B H36 3.47106(16) no . 2_655
H7B C37 3.2148(14) no . 2_655
H7B C38 3.1291(13) no . 2_655
H7B C39 2.9816(12) no . 2_655
H7B C40 3.0097(13) no . 2_655
H7B H40 3.52449(14) no . 2_655
H7B C41 3.0924(12) no . 2_655
H7B H42B 3.57667(18) no . 2_655
H7B H61 2.83067(14) no . 4_564
H7B H63 3.14138(18) no . 4_564
H7B H66 3.5072(2) no . 4_564
C8 H33 3.5432(12) no . 2_755
C8 H35 3.0857(12) no . 2_755
C8 H35B 3.0343(12) no . 2_655
H8 C32 3.5127(13) no . 2_755
H8 C35 3.2404(14) no . 2_755
H8 H35 2.55222(13) no . 2_755
H8 H35A 3.36059(17) no . 2_755
H8 H35B 3.47530(18) no . 2_655
H8 H49A 3.50419(15) no . 1_655
C9 H35 3.3643(12) no . 2_755
C9 H35B 3.1102(12) no . 2_655
C10 H31 3.4866(13) no . 2_655
C10 H35B 3.4770(13) no . 2_655
H10 C29 3.4373(13) no . 2_755
H10 H29 3.53079(15) no . 2_755
H10 C30 3.5642(13) no . 2_755
H10 C31 3.5964(13) no . 2_655
H10 H31 3.42594(16) no . 2_655
H10 H40 3.03948(15) no . 2_655
H10 C45 3.5924(16) no . 2_655
H10 H45 2.66991(18) no . 2_655
C12 H3 3.1595(13) no . 2_755
C12 H35A 3.5201(13) no . 2_655
C12 H35B 3.4980(13) no . 2_655
C12 H42 3.5092(14) no . 1_565
H12 C3 3.4643(12) no . 2_755
H12 H3 2.96191(14) no . 2_755
H12 C33 3.4867(13) no . 2_655
H12 H33 3.34185(17) no . 2_655
H12 C42 3.3661(15) no . 1_565
H12 H42 2.57683(12) no . 1_565
H12 H42A 3.5546(2) no . 1_565
H12 H42B 3.53610(17) no . 1_565
C13 H33 3.5472(13) no . 2_755
C13 H35A 3.2644(13) no . 2_655
C13 H35B 3.1458(14) no . 2_655
C13 H63B 3.5537(15) no . 3_776
C14 H22 3.4444(15) no . 2_655
C14 H35 3.2540(13) no . 1_565
H14 C1 3.3419(13) no . 2_655
H14 H1 2.97774(12) no . 2_655
H14 C2 3.3430(13) no . 2_655
H14 H22 3.3727(2) no . 2_655
H14 C29 3.1708(13) no . 2_655
H14 H29 3.59209(18) no . 2_655
H14 C30 3.5329(14) no . 2_655
H14 C33 3.2834(13) no . 2_655
H14 C34 2.9701(12) no . 2_655
H14 H35 3.39443(16) no . 1_565
H14 H35B 3.33593(19) no . 1_565
H14 C42 3.4308(16) no . 1_565
H14 H42 3.2926(2) no . 1_565
H14 H42A 3.37424(17) no . 1_565
H14 H42B 3.05978(15) no . 1_565
H14A C22 3.3096(15) no . 2_655
H14A H22 2.66461(13) no . 2_655
H14A C27 3.5942(14) no . 2_655
H14A C29 3.4878(13) no . 2_655
H14A H29 3.59358(19) no . 2_755
H14A C30 3.3215(13) no . 2_655
H14A H35 3.21932(19) no . 1_565
H14A H35B 3.5637(2) no . 1_565
H14A H45 3.5052(2) no . 2_655
H14A C49 3.5989(16) no . 2_655
H14A H49A 3.23366(17) no . 2_655
H14A H49B 3.10465(17) no . 2_655
H14B C1 3.2492(13) no . 2_755
H14B C2 2.8915(13) no . 2_755
H14B C3 3.2024(12) no . 2_755
H14B H3 3.4991(2) no . 2_755
H14B C29 3.3847(13) no . 2_755
H14B H29 3.04143(15) no . 2_755
H14B C34 3.2549(12) no . 2_755
H14B C35 3.4322(13) no . 1_565
H14B H35 2.65535(15) no . 1_565
H14B H35B 3.36063(16) no . 1_565
H14B H42A 3.56050(19) no . 1_565
C15 H35A 3.3227(14) no . 2_655
C15 H35B 3.5896(16) no . 2_655
C15 H49 3.0823(14) no . 1_655
C15 H49A 3.4470(13) no . 1_655
H15 H35A 3.38501(15) no . 2_655
H15 H35B 3.23486(15) no . 2_655
H15 C49 3.5577(15) no . 1_655
H15 H49 3.14574(15) no . 1_655
H15 H49A 3.07829(13) no . 1_655
C16 H35A 3.2195(13) no . 2_655
C16 H63B 3.2490(13) no . 3_776
C17 H63A 3.2378(13) no . 3_676
C17 H63B 2.9495(13) no . 3_776
H17 H3 3.49621(14) no . 2_755
H17 H7 3.50557(18) no . 2_755
H17 H38 3.46502(16) no . 1_565
H17 H42 3.19923(16) no . 1_565
H17 C63 3.5479(14) no . 3_776
H17 H63A 3.21140(17) no . 3_676
H17 H63B 2.75021(15) no . 3_776
C18 H59 3.5838(12) no . 3_776
C18 H63A 3.1573(13) no . 3_676
C19 H47 3.3376(12) no . .
C19 H52 3.2540(16) no . .
C19 H54 3.2395(14) no . 3_776
H19 C47 3.1518(13) no . .
H19 H47 2.86821(14) no . .
H19 C48 3.4720(12) no . .
H19 C52 3.0794(12) no . .
H19 H52 2.37718(14) no . .
H19 C54 3.5596(14) no . 3_776
H19 H54 2.77543(14) no . 3_776
C20 H49 3.1077(13) no . 1_655
C20 H49A 3.5538(13) no . 1_655
C20 H49B 3.2679(13) no . .
C21 H52 3.5266(15) no . .
C21 H56 3.5054(16) no . .
C21 H63A 3.1568(15) no . 3_676
C21 H68 3.1006(15) no . 1_565
C21 H70B 3.1516(16) no . 1_565
H21 H38 3.34067(17) no . 1_565
H21 C57 3.1146(15) no . 3_776
H21 H57 3.5378(2) no . 3_776
H21 C58 3.2359(14) no . 3_776
H21 C59 3.2080(13) no . 3_776
H21 C60 3.1446(13) no . 3_776
H21 C61 3.1579(13) no . 3_776
H21 C62 3.1872(14) no . 3_776
H21 H63A 3.58746(18) no . 3_676
H21 C68 3.4825(14) no . 1_565
H21 H68 2.71872(11) no . 1_565
H21 H70B 3.0013(2) no . 1_565
H21A H52 2.85110(13) no . .
H21A H54 3.36285(14) no . 3_776
H21A C55 3.5484(12) no . 3_776
H21A C56 3.5139(16) no . .
H21A H56 2.60215(16) no . .
H21A C57 3.1811(13) no . 3_776
H21A H57 3.32354(16) no . 3_776
H21A C58 3.0210(13) no . 3_776
H21A C59 3.4199(13) no . 3_776
H21A H68 3.47999(19) no . 1_565
H21A C70 3.5217(16) no . 1_565
H21A H70 3.48473(16) no . 1_565
H21A H70B 2.72536(14) no . 1_565
H21B H52 3.55267(18) no . .
H21B C59 2.9498(13) no . 3_676
H21B H59 2.98581(14) no . 3_676
H21B C60 2.8856(13) no . 3_676
H21B C61 3.5960(13) no . 3_676
H21B C63 3.0055(15) no . 3_676
H21B H63 3.30965(14) no . 3_676
H21B H63A 2.43926(13) no . 3_676
H21B C68 3.5869(14) no . 1_565
H21B H68 2.68162(14) no . 1_565
H21B H70 3.4771(2) no . 1_565
H21B H70B 3.2137(2) no . 1_565
C22 H14A 3.3096(15) no . 2_645
C22 H49A 3.1352(13) no . 1_655
C22 H49B 3.2718(13) no . .
H22 C14 3.4444(15) no . 2_645
H22 H14 3.3727(2) no . 2_645
H22 H14A 2.66461(13) no . 2_645
H22 H49A 3.52975(19) no . 1_655
H22 H49B 2.91201(14) no . .
C23 H49 3.2892(12) no . 1_655
C23 H49A 3.1538(13) no . 1_655
C23 H49B 3.3194(12) no . .
C24 H49A 3.5212(14) no . 1_655
H24 C43 3.3570(12) no . .
H24 H43 3.54858(14) no . .
H24 C47 3.5751(13) no . .
H24 C48 3.2088(12) no . .
H24 C51 3.5526(12) no . .
H24 H54 2.79280(12) no . 3_776
H24 C56 3.2773(16) no . 3_776
H24 H56A 2.7893(2) no . 3_776
H24 H56B 2.95140(16) no . 3_776
C25 H43 3.5278(15) no . .
C26 H5 3.0770(14) no . 2_745
C26 H7A 3.3050(13) no . 2_745
C26 H40 3.1019(13) no . .
C26 H45 3.3888(13) no . 1_655
H26 C5 3.1622(14) no . 2_745
H26 H5 2.38010(10) no . 2_745
H26 C7 3.2641(14) no . 2_745
H26 H7A 2.41125(13) no . 2_745
H26 C39 3.5285(13) no . .
H26 C40 3.1268(13) no . .
H26 H40 2.91768(15) no . .
H26 H42A 3.14359(15) no . .
H26 H45 3.47328(16) no . 1_655
C27 H5 3.5531(12) no . 2_745
C27 H14A 3.5942(14) no . 2_645
C27 H40 3.4332(13) no . .
C27 H49A 3.3458(12) no . 1_655
C28 H7A 3.4422(15) no . 2_745
C28 H43 3.1814(15) no . .
C28 H56A 3.5311(16) no . 3_776
C28 H56B 3.1586(15) no . 3_776
C28 H70A 2.9511(16) no . 3_766
H28 H7A 3.34897(16) no . 2_745
H28 C36 3.3519(13) no . 1_655
H28 H36 2.93199(13) no . 1_655
H28 C41 3.2400(12) no . 1_655
H28 C43 3.3253(12) no . 1_655
H28 C44 2.9005(12) no . 1_655
H28 C45 3.1973(14) no . 1_655
H28 H45 3.47522(18) no . 1_655
H28 H56B 2.98771(14) no . 3_776
H28 H70A 2.68155(16) no . 3_766
H28A H7A 2.82973(13) no . 2_745
H28A C36 3.2303(13) no . .
H28A C37 3.3552(13) no . .
H28A C38 3.5138(13) no . .
H28A C39 3.5310(14) no . .
H28A C40 3.2612(14) no . .
H28A C41 3.0765(12) no . .
H28A C43 3.4656(12) no . .
H28A H43 3.06106(13) no . .
H28A C44 3.5167(12) no . .
H28A H70A 3.00541(18) no . 3_766
H28B C43 3.0984(12) no . .
H28B H43 2.65519(14) no . .
H28B C56 2.9627(15) no . 3_776
H28B H56 3.29968(19) no . 3_776
H28B H56A 2.62992(13) no . 3_776
H28B H56B 2.53643(10) no . 3_776
H28B H57 3.4610(2) no . .
H28B C70 3.4728(16) no . 3_766
H28B H70A 2.67446(11) no . 3_766
H28B H70B 3.4860(2) no . 3_766
C29 H10 3.4373(13) no . 2_745
C29 H14 3.1708(13) no . 2_645
C29 H14A 3.4878(13) no . 2_645
C29 H14B 3.3847(13) no . 2_745
C29 H49A 3.5424(15) no . 1_655
H29 H10 3.53079(15) no . 2_745
H29 H14 3.59209(18) no . 2_645
H29 H14A 3.59358(19) no . 2_745
H29 H14B 3.04143(15) no . 2_745
H29 H49A 2.79437(15) no . 1_655
C30 H5 3.3477(13) no . 2_745
C30 H10 3.5642(13) no . 2_745
C30 H14 3.5329(14) no . 2_645
C30 H14A 3.3215(13) no . 2_645
C31 H5 3.2233(14) no . 2_745
C31 H10 3.5964(13) no . 2_645
C31 H42A 3.5530(14) no . .
H31 C5 3.3769(12) no . 2_745
H31 H5 3.07364(15) no . 2_745
H31 C10 3.4866(13) no . 2_645
H31 H10 3.42594(16) no . 2_645
H31 H40 2.88770(16) no . .
H31 C42 3.3758(15) no . .
H31 H42A 2.63530(13) no . .
H31 H42B 3.37504(15) no . .
C32 H8 3.5127(13) no . 2_745
C33 H12 3.4867(13) no . 2_645
C33 H14 3.2834(13) no . 2_645
H33 C8 3.5432(12) no . 2_745
H33 H12 3.34185(17) no . 2_645
H33 C13 3.5472(13) no . 2_745
H33 C63 3.2765(17) no . 4_564
H33 H63 3.2838(2) no . 4_564
H33 H63A 3.1381(2) no . 4_564
H33 H63B 2.86877(19) no . 4_564
C34 H14 2.9701(12) no . 2_645
C34 H14B 3.2549(12) no . 2_745
C35 H8 3.2404(14) no . 2_745
C35 H14B 3.4322(13) no . 1_545
C35 H49B 3.5066(15) no . 2_645
H35 C1 3.5911(13) no . 2_745
H35 C6 3.3256(14) no . 2_745
H35 C8 3.0857(12) no . 2_745
H35 H8 2.55222(13) no . 2_745
H35 C9 3.3643(12) no . 2_745
H35 C14 3.2540(13) no . 1_545
H35 H14 3.39443(16) no . 1_545
H35 H14A 3.21932(19) no . 1_545
H35 H14B 2.65535(15) no . 1_545
H35 H49B 3.24853(19) no . 2_645
H35A H8 3.36059(17) no . 2_745
H35A C12 3.5201(13) no . 2_645
H35A C13 3.2644(13) no . 2_645
H35A C15 3.3227(14) no . 2_645
H35A H15 3.38501(15) no . 2_645
H35A C16 3.2195(13) no . 2_645
H35A H49B 2.95941(14) no . 2_645
H35B C1 3.4014(13) no . 2_645
H35B H1 2.82141(12) no . 2_645
H35B C6 3.5884(13) no . 2_645
H35B C8 3.0343(12) no . 2_645
H35B H8 3.47530(18) no . 2_645
H35B C9 3.1102(12) no . 2_645
H35B C10 3.4770(13) no . 2_645
H35B C12 3.4980(13) no . 2_645
H35B C13 3.1458(14) no . 2_645
H35B H14 3.33593(19) no . 1_545
H35B H14A 3.5637(2) no . 1_545
H35B H14B 3.36063(16) no . 1_545
H35B C15 3.5896(16) no . 2_645
H35B H15 3.23486(15) no . 2_645
C36 H7B 3.0487(14) no . 2_645
C36 H28 3.3519(13) no . 1_455
C36 H28A 3.2303(13) no . .
H36 H7B 3.47106(16) no . 2_645
H36 H28 2.93199(13) no . 1_455
H36 H66 3.20076(13) no . 3_666
H36 C70 3.2320(16) no . 3_666
H36 H70 2.94025(18) no . 3_666
H36 H70A 2.79509(14) no . 3_666
C37 H7B 3.2148(14) no . 2_645
C37 H28A 3.3552(13) no . .
C37 H61 3.2994(13) no . 3_666
C38 H7 3.4693(13) no . 2_745
C38 H7A 3.3204(13) no . 2_745
C38 H7B 3.1291(13) no . 2_645
C38 H28A 3.5138(13) no . .
C38 H61 3.5242(13) no . 3_666
C38 H63 3.3351(13) no . 3_666
H38 H7 3.08038(16) no . 2_745
H38 H7A 3.38261(14) no . 2_745
H38 H17 3.46502(16) no . 1_545
H38 H21 3.34067(17) no . 1_545
H38 H61 3.53501(17) no . 3_666
H38 H63 3.00745(12) no . 3_666
C39 H7 3.5607(12) no . 2_745
C39 H7A 3.0287(12) no . 2_745
C39 H7B 2.9816(12) no . 2_645
C39 H26 3.5285(13) no . .
C39 H28A 3.5310(14) no . .
C40 H5 3.3560(14) no . 2_645
C40 H7B 3.0097(13) no . 2_645
C40 H26 3.1268(13) no . .
C40 H28A 3.2612(14) no . .
H40 C5 3.1739(13) no . 2_645
H40 H5 3.01356(15) no . 2_645
H40 H7B 3.52449(14) no . 2_645
H40 H10 3.03948(15) no . 2_645
H40 C26 3.1019(13) no . .
H40 H26 2.91768(15) no . .
H40 C27 3.4332(13) no . .
H40 H31 2.88770(16) no . .
C41 H7B 3.0924(12) no . 2_645
C41 H28 3.2400(12) no . 1_455
C41 H28A 3.0765(12) no . .
C42 H7 3.2602(15) no . 2_745
C42 H7A 3.0198(15) no . 2_745
C42 H12 3.3661(15) no . 1_545
C42 H14 3.4308(16) no . 1_545
C42 H31 3.3758(15) no . .
H42 C7 3.3529(14) no . 2_745
H42 H7 2.89195(15) no . 2_745
H42 H7A 3.15592(13) no . 2_745
H42 C12 3.5092(14) no . 1_545
H42 H12 2.57683(12) no . 1_545
H42 H14 3.2926(2) no . 1_545
H42 H17 3.19923(16) no . 1_545
H42 H63 3.42020(14) no . 3_666
H42A C3 3.5965(12) no . 2_745
H42A C4 2.9783(12) no . 2_745
H42A C5 3.3505(12) no . 2_745
H42A H5 3.42254(15) no . 2_745
H42A C7 2.9444(14) no . 2_745
H42A H7 2.98317(13) no . 2_745
H42A H7A 2.49102(12) no . 2_745
H42A H12 3.5546(2) no . 1_545
H42A H14 3.37424(17) no . 1_545
H42A H14B 3.56050(19) no . 1_545
H42A H26 3.14359(15) no . .
H42A C31 3.5530(14) no . .
H42A H31 2.63530(13) no . .
H42B C1 2.8228(15) no . 2_645
H42B H1 3.2763(2) no . 2_645
H42B C2 2.8391(14) no . 2_645
H42B C3 2.8907(12) no . 2_645
H42B H3 3.45317(15) no . 2_645
H42B C4 2.9507(12) no . 2_645
H42B C5 3.0461(12) no . 2_645
H42B C6 3.0304(14) no . 2_645
H42B H7B 3.57667(18) no . 2_645
H42B H12 3.53610(17) no . 1_545
H42B H14 3.05978(15) no . 1_545
H42B H31 3.37504(15) no . .
C43 H24 3.3570(12) no . .
C43 H28 3.3253(12) no . 1_455
C43 H28A 3.4656(12) no . .
C43 H28B 3.0984(12) no . .
C43 H56B 3.3997(12) no . 3_676
H43 H24 3.54858(14) no . .
H43 C25 3.5278(15) no . .
H43 C28 3.1814(15) no . .
H43 H28A 3.06106(13) no . .
H43 H28B 2.65519(14) no . .
C44 H28 2.9005(12) no . 1_455
C44 H28A 3.5167(12) no . .
C45 H10 3.5924(16) no . 2_645
C45 H28 3.1973(14) no . 1_455
H45 H5 3.13946(14) no . 2_645
H45 H10 2.66991(18) no . 2_645
H45 H14A 3.5052(2) no . 2_645
H45 C26 3.3888(13) no . 1_455
H45 H26 3.47328(16) no . 1_455
H45 H28 3.47522(18) no . 1_455
C47 H19 3.1518(13) no . .
C47 H24 3.5751(13) no . .
C47 H54 3.3082(14) no . 3_676
C47 H56B 3.4053(15) no . 3_676
C47 H59 3.5354(13) no . 3_676
H47 C19 3.3376(12) no . .
H47 H19 2.86821(14) no . .
H47 C54 3.1771(15) no . 3_676
H47 H54 2.83868(14) no . 3_676
H47 C59 3.4601(13) no . 3_676
H47 H59 2.61289(14) no . 3_676
C48 H19 3.4720(12) no . .
C48 H24 3.2088(12) no . .
C48 H56B 2.9650(12) no . 3_676
C49 H14A 3.5989(16) no . 2_645
C49 H15 3.5577(15) no . 1_455
H49 C15 3.0823(14) no . 1_455
H49 H15 3.14574(15) no . 1_455
H49 C20 3.1077(13) no . 1_455
H49 C23 3.2892(12) no . 1_455
H49 H59 3.10147(15) no . 3_676
H49A H8 3.50419(15) no . 1_455
H49A H14A 3.23366(17) no . 2_645
H49A C15 3.4470(13) no . 1_455
H49A H15 3.07829(13) no . 1_455
H49A C20 3.5538(13) no . 1_455
H49A C22 3.1352(13) no . 1_455
H49A H22 3.52975(19) no . 1_455
H49A C23 3.1538(13) no . 1_455
H49A C24 3.5212(14) no . 1_455
H49A C27 3.3458(12) no . 1_455
H49A C29 3.5424(15) no . 1_455
H49A H29 2.79437(15) no . 1_455
H49B H14A 3.10465(17) no . 2_645
H49B C20 3.2679(13) no . .
H49B C22 3.2718(13) no . .
H49B H22 2.91201(14) no . .
H49B C23 3.3194(12) no . .
H49B C35 3.5066(15) no . 2_655
H49B H35 3.24853(19) no . 2_655
H49B H35A 2.95941(14) no . 2_655
C50 H52 3.5410(12) no . 3_676
C50 H56 3.4193(12) no . 3_676
C50 H56A 3.0850(12) no . 3_776
C50 H56B 3.1181(12) no . 3_676
C50 H70 3.3856(12) no . 3_666
H50 C56 3.3424(13) no . 3_676
H50 H56 3.14239(16) no . 3_676
H50 H56B 2.84205(13) no . 3_676
H50 C70 3.4229(15) no . 3_666
H50 H70 2.54208(10) no . 3_666
H50 H70A 3.55486(15) no . 3_666
C51 H24 3.5526(12) no . .
C51 H56A 2.9906(12) no . 3_776
C51 H56B 3.0943(12) no . 3_676
C52 H19 3.0794(12) no . .
C52 H56A 2.9812(12) no . 3_776
H52 C19 3.2540(16) no . .
H52 H19 2.37718(14) no . .
H52 C21 3.5266(15) no . .
H52 H21A 2.85110(13) no . .
H52 H21B 3.55267(18) no . .
H52 C50 3.5410(12) no . 3_676
H52 C54 3.5472(12) no . 3_676
H52 H54 3.56417(19) no . 3_776
H52 C55 3.3709(12) no . 3_676
H52 H56A 3.48458(14) no . 3_776
H52 H59 3.58779(15) no . 3_676
C53 H56A 3.0566(13) no . 3_776
C54 H19 3.5596(14) no . 3_776
C54 H47 3.1771(15) no . 3_676
C54 H52 3.5472(12) no . 3_676
C54 H56 3.5875(13) no . 3_776
C54 H56A 3.0970(15) no . 3_776
H54 C19 3.2395(14) no . 3_776
H54 H19 2.77543(14) no . 3_776
H54 H21A 3.36285(14) no . 3_776
H54 H24 2.79280(12) no . 3_776
H54 C47 3.3082(14) no . 3_676
H54 H47 2.83868(14) no . 3_676
H54 H52 3.56417(19) no . 3_776
C55 H21A 3.5484(12) no . 3_776
C55 H52 3.3709(12) no . 3_676
C55 H56 3.5983(12) no . 3_776
C55 H56A 3.1114(12) no . 3_776
C56 H21A 3.5139(16) no . .
C56 H24 3.2773(16) no . 3_776
C56 H28B 2.9627(15) no . 3_776
C56 H50 3.3424(13) no . 3_676
C56 H70 3.4642(13) no . 1_565
C56 H70A 3.5257(13) no . 1_565
C56 H70B 3.3048(13) no . 1_565
H56 C21 3.5054(16) no . .
H56 H21A 2.60215(16) no . .
H56 H28B 3.29968(19) no . 3_776
H56 C50 3.4193(12) no . 3_676
H56 H50 3.14239(16) no . 3_676
H56 C54 3.5875(13) no . 3_776
H56 C55 3.5983(12) no . 3_776
H56 H57 3.32866(14) no . 3_776
H56 C70 2.9914(14) no . 1_565
H56 H70 2.81100(14) no . 1_565
H56 H70A 3.12864(17) no . 1_565
H56 H70B 2.55505(16) no . 1_565
H56A H24 2.7893(2) no . 3_776
H56A C28 3.5311(16) no . 3_776
H56A H28B 2.62992(13) no . 3_776
H56A C50 3.0850(12) no . 3_776
H56A C51 2.9906(12) no . 3_776
H56A C52 2.9812(12) no . 3_776
H56A H52 3.48458(14) no . 3_776
H56A C53 3.0566(13) no . 3_776
H56A C54 3.0970(15) no . 3_776
H56A C55 3.1114(12) no . 3_776
H56A H57 3.34429(15) no . 3_776
H56A H70B 3.52373(19) no . 1_565
H56B H24 2.95140(16) no . 3_776
H56B C28 3.1586(15) no . 3_776
H56B H28 2.98771(14) no . 3_776
H56B H28B 2.53643(10) no . 3_776
H56B C43 3.3997(12) no . 3_676
H56B C47 3.4053(15) no . 3_676
H56B C48 2.9650(12) no . 3_676
H56B C50 3.1181(12) no . 3_676
H56B H50 2.84205(13) no . 3_676
H56B C51 3.0943(12) no . 3_676
H56B C70 3.4544(15) no . 1_565
H56B H70 3.22789(16) no . 1_565
H56B H70A 3.1689(2) no . 1_565
H56B H70B 3.39353(16) no . 1_565
C57 H21 3.1146(15) no . 3_776
C57 H21A 3.1811(13) no . 3_776
C57 H70 3.2483(13) no . 3_666
C57 H70B 2.8950(13) no . 3_766
H57 H21 3.5378(2) no . 3_776
H57 H21A 3.32354(16) no . 3_776
H57 H28B 3.4610(2) no . .
H57 H56 3.32866(14) no . 3_776
H57 H56A 3.34429(15) no . 3_776
H57 C70 3.2232(16) no . 3_766
H57 H70 3.51332(19) no . 3_666
H57 H70A 3.26224(15) no . 3_766
H57 H70B 2.41155(13) no . 3_766
C58 H21 3.2359(14) no . 3_776
C58 H21A 3.0210(13) no . 3_776
C58 H70 3.5406(14) no . 3_666
C59 H21 3.2080(13) no . 3_776
C59 H21A 3.4199(13) no . 3_776
C59 H21B 2.9498(13) no . 3_676
C59 H47 3.4601(13) no . 3_676
H59 C18 3.5838(12) no . 3_776
H59 H21B 2.98581(14) no . 3_676
H59 C47 3.5354(13) no . 3_676
H59 H47 2.61289(14) no . 3_676
H59 H49 3.10147(15) no . 3_676
H59 H52 3.58779(15) no . 3_676
C60 H21 3.1446(13) no . 3_776
C60 H21B 2.8856(13) no . 3_676
C60 H68 3.4435(13) no . 3_666
C61 H7 3.4437(15) no . 4_465
C61 H21 3.1579(13) no . 3_776
C61 H21B 3.5960(13) no . 3_676
C61 H68 3.0198(13) no . 3_666
H61 C7 3.2661(16) no . 4_465
H61 H7 2.80575(15) no . 4_465
H61 H7B 2.83067(14) no . 4_465
H61 C37 3.2994(13) no . 3_666
H61 C38 3.5242(13) no . 3_666
H61 H38 3.53501(17) no . 3_666
H61 C68 3.3114(14) no . 3_666
H61 H68 2.97093(15) no . 3_666
H61 C69 3.4438(13) no . 3_666
C62 H21 3.1872(14) no . 3_776
C62 H68 3.4692(13) no . 3_666
C62 H70 3.3506(14) no . 3_666
C62 H70B 3.3382(13) no . 3_766
C63 H3 2.9935(16) no . 4_465
C63 H7 3.4531(14) no . 4_465
C63 H17 3.5479(14) no . 3_776
C63 H21B 3.0055(15) no . 3_676
C63 H33 3.2765(17) no . 4_465
H63 C3 3.1816(12) no . 4_465
H63 H3 2.59395(15) no . 4_465
H63 C7 3.3473(14) no . 4_465
H63 H7 2.91500(12) no . 4_465
H63 H7B 3.14138(18) no . 4_465
H63 H21B 3.30965(14) no . 3_676
H63 H33 3.2838(2) no . 4_465
H63 C38 3.3351(13) no . 3_666
H63 H38 3.00745(12) no . 3_666
H63 H42 3.42020(14) no . 3_666
H63A H3 3.57215(15) no . 4_465
H63A C17 3.2378(13) no . 3_676
H63A H17 3.21140(17) no . 3_676
H63A C18 3.1573(13) no . 3_676
H63A C21 3.1568(15) no . 3_676
H63A H21 3.58746(18) no . 3_676
H63A H21B 2.43926(13) no . 3_676
H63A H33 3.1381(2) no . 4_465
H63B C3 3.4171(13) no . 4_465
H63B H3 2.52656(12) no . 4_465
H63B H7 3.30856(18) no . 4_465
H63B C13 3.5537(15) no . 3_776
H63B C16 3.2490(13) no . 3_776
H63B C17 2.9495(13) no . 3_776
H63B H17 2.75021(15) no . 3_776
H63B H33 2.86877(19) no . 4_465
C64 H70 3.3191(13) no . 3_666
H64 H70 2.95767(14) no . 3_666
H64 H70B 3.54124(17) no . 3_766
C65 H70 3.5964(13) no . 3_666
C65 H70B 3.5542(13) no . 3_766
H66 H7B 3.5072(2) no . 4_465
H66 H36 3.20076(13) no . 3_666
H66 C69 3.5805(13) no . 3_666
C68 H21 3.4825(14) no . 1_545
C68 H21B 3.5869(14) no . 1_545
C68 H61 3.3114(14) no . 3_666
H68 C21 3.1006(15) no . 1_545
H68 H21 2.71872(11) no . 1_545
H68 H21A 3.47999(19) no . 1_545
H68 H21B 2.68162(14) no . 1_545
H68 C60 3.4435(13) no . 3_666
H68 C61 3.0198(13) no . 3_666
H68 H61 2.97093(15) no . 3_666
H68 C62 3.4692(13) no . 3_666
C69 H61 3.4438(13) no . 3_666
C69 H66 3.5805(13) no . 3_666
C70 H21A 3.5217(16) no . 1_545
C70 H28B 3.4728(16) no . 3_766
C70 H36 3.2320(16) no . 3_666
C70 H50 3.4229(15) no . 3_666
C70 H56 2.9914(14) no . 1_545
C70 H56B 3.4544(15) no . 1_545
C70 H57 3.2232(16) no . 3_766
H70 H21A 3.48473(16) no . 1_545
H70 H21B 3.4771(2) no . 1_545
H70 H36 2.94025(18) no . 3_666
H70 C50 3.3856(12) no . 3_666
H70 H50 2.54208(10) no . 3_666
H70 C56 3.4642(13) no . 1_545
H70 H56 2.81100(14) no . 1_545
H70 H56B 3.22789(16) no . 1_545
H70 C57 3.2483(13) no . 3_666
H70 H57 3.51332(19) no . 3_666
H70 C58 3.5406(14) no . 3_666
H70 C62 3.3506(14) no . 3_666
H70 C64 3.3191(13) no . 3_666
H70 H64 2.95767(14) no . 3_666
H70 C65 3.5964(13) no . 3_666
H70A C28 2.9511(16) no . 3_766
H70A H28 2.68155(16) no . 3_766
H70A H28A 3.00541(18) no . 3_766
H70A H28B 2.67446(11) no . 3_766
H70A H36 2.79509(14) no . 3_666
H70A H50 3.55486(15) no . 3_666
H70A C56 3.5257(13) no . 1_545
H70A H56 3.12864(17) no . 1_545
H70A H56B 3.1689(2) no . 1_545
H70A H57 3.26224(15) no . 3_766
H70B C21 3.1516(16) no . 1_545
H70B H21 3.0013(2) no . 1_545
H70B H21A 2.72536(14) no . 1_545
H70B H21B 3.2137(2) no . 1_545
H70B H28B 3.4860(2) no . 3_766
H70B C56 3.3048(13) no . 1_545
H70B H56 2.55505(16) no . 1_545
H70B H56A 3.52373(19) no . 1_545
H70B H56B 3.39353(16) no . 1_545
H70B C57 2.8950(13) no . 3_766
H70B H57 2.41155(13) no . 3_766
H70B C62 3.3382(13) no . 3_766
H70B H64 3.54124(17) no . 3_766
H70B C65 3.5542(13) no . 3_766

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        5Me-[5]CMP
####################################################################### 
# 
# 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_6Me-[6]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054913'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C44 H39 N'
_chemical_formula_moiety         'C44 H39 N'
_chemical_formula_weight         581.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-Z
#------------------------------------------------------------------------------
_cell_length_a                   18.861(11)
_cell_length_b                   18.861(11)
_cell_length_c                   7.446(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     2294(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    575
_cell_measurement_theta_min      26.00
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             930.00
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            10140
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_theta_max         68.440
_diffrn_reflns_theta_min         4.689
_diffrn_reflns_theta_full        68.440
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             940
_reflns_number_gt                737
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1287
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         940
_refine_ls_number_parameters     75
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0627P)²+7.1018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73979(13) 0.51298(13) 0.3197(3) 0.0215(5) Uani 1 1 d . . .
H1 H 0.7172 0.4578 0.2815 0.026 Uiso 1 1 calc R . .
C2 C 0.82431(13) 0.56037(13) 0.3445(3) 0.0208(5) Uani 1 1 d . . .
C3 C 0.85689(13) 0.64242(13) 0.3950(3) 0.0221(5) Uani 1 1 d . . .
H3 H 0.9144 0.6759 0.4102 0.027 Uiso 1 1 calc R . .
C4 C 0.80668(13) 0.67596(13) 0.4234(3) 0.0220(5) Uani 1 1 d . . .
C5 C 0.72195(13) 0.62607(13) 0.4024(3) 0.0210(5) Uani 1 1 d . . .
H5 H 0.6873 0.6482 0.4245 0.025 Uiso 1 1 calc R . .
C6 C 0.68738(12) 0.54422(13) 0.3493(3) 0.0209(5) Uani 1 1 d . . .
C7 C 0.84300(14) 0.76479(14) 0.4783(3) 0.0273(6) Uani 1 1 d . . .
H7A H 0.9020 0.7941 0.4546 0.041 Uiso 1 1 calc R . .
H7B H 0.8334 0.7678 0.6067 0.041 Uiso 1 1 calc R . .
H7C H 0.8171 0.7899 0.4091 0.041 Uiso 1 1 calc R . .
C1S C 0.6667 0.3333 -0.139(2) 0.162(15) Uani 0.50 3 d SPDU A 1
C2S C 0.6667 0.3333 0.0516(11) 0.033(3) Uani 0.50 3 d SPDU A 1
H8 H 0.7228 0.3673 0.0955 0.049 Uiso 0.16667 1 calc PR A 1
H9 H 0.6445 0.2772 0.0955 0.049 Uiso 0.16667 1 calc PR A 1
H10 H 0.6327 0.3555 0.0955 0.049 Uiso 0.16667 1 calc PR A 1
N1S N 0.6667 0.3333 -0.2925(19) 0.051(4) Uani 0.50 3 d SPDU A 1



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1S N1S 1.87(2) yes . 16_654
N1S C1S 1.14(2) yes . .
N1S C1S 0.73(2) yes . 16_654
N1S C2S 0.688(16) yes . 16_654
C1 C2 1.396(3) yes . .
C1 C6 1.398(4) yes . .
C1S C2S 1.419(17) yes . .
C1S C2S 1.831(17) yes . 16_654
C2 C3 1.401(3) yes . .
C2 C6 1.494(4) yes . 17_555
C3 C4 1.393(4) yes . .
C4 C5 1.400(3) yes . .
C4 C7 1.515(3) yes . .
C5 C6 1.399(3) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1S N1S C1S 0.001 yes 16_654 . .
N1S N1S C1S 0.00104(5) yes 16_654 . 16_654
N1S N1S C2S 179.998 yes 16_654 . 16_654
C1S N1S C1S 0.00171(5) yes . . 16_654
C1S N1S C2S 179.998 yes . . 16_654
C1S N1S C2S 179.996 yes 16_654 . 16_654
C2 C1 C6 122.1(2) yes . . .
N1S C1S N1S 179.998 yes . . 16_654
N1S C1S C2S 180.000 yes . . .
N1S C1S C2S 0.001 yes . . 16_654
N1S C1S C2S 0.00171(5) yes 16_654 . .
N1S C1S C2S 179.998 yes 16_654 . 16_654
C2S C1S C2S 179.999 yes . . 16_654
C1 C2 C3 118.2(3) yes . . .
C1 C2 C6 120.2(2) yes . . 17_555
C3 C2 C6 121.7(2) yes . . 17_555
N1S C2S C1S 0.00181(4) yes 16_654 . .
N1S C2S C1S 0.00113(4) yes 16_654 . 16_654
C1S C2S C1S 0.001 yes . . 16_654
C2 C3 C4 121.33(19) yes . . .
C3 C4 C5 119.0(2) yes . . .
C3 C4 C7 120.59(19) yes . . .
C5 C4 C7 120.4(3) yes . . .
C4 C5 C6 121.3(3) yes . . .
C1 C6 C2 120.12(18) yes . . 18_545
C1 C6 C5 118.15(18) yes . . .
C2 C6 C5 121.7(2) yes 18_545 . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C6 C2 -179.59(17) no . . . 18_545
C2 C1 C6 C5 1.1(3) no . . . .
C6 C1 C2 C3 -2.1(3) no . . . .
C6 C1 C2 C6 177.88(17) no . . . 17_555
C1 C2 C3 C4 1.2(3) no . . . .
C1 C2 C6 C1 -28.8(3) no . . 17_555 17_555
C1 C2 C6 C5 151.98(18) no . . 17_555 17_555
C3 C2 C6 C1 151.21(19) no . . 17_555 17_555
C3 C2 C6 C5 -28.1(3) no . . 17_555 17_555
C6 C2 C3 C4 -178.75(17) no 17_555 . . .
C2 C3 C4 C5 0.6(3) no . . . .
C2 C3 C4 C7 179.90(17) no . . . .
C3 C4 C5 C6 -1.6(3) no . . . .
C7 C4 C5 C6 179.09(17) no . . . .
C4 C5 C6 C1 0.8(3) no . . . .
C4 C5 C6 C2 -178.53(17) no . . . 18_545

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C1 2.958(4) no . 17_555
C1 C1 2.958(4) no . 18_545
C1 C4 2.786(4) no . .
C2 C5 2.800(4) no . .
C3 C5 3.020(4) no . 17_555
C3 C6 2.801(3) no . .
C1 C2S 3.563(5) no . .
C2S C1 3.563(5) no . .
C2S C1 3.563(5) no . 2_655
C2S C1 3.563(5) no . 3_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        6Me-[6]CMP
####################################################################### 
# 
# 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_7Me-[7]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054914'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        7Me-[7]CMP
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H42'
_chemical_formula_sum            'C49 H42'
_chemical_formula_weight         630.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   29.026(6)
_cell_length_b                   7.5010(15)
_cell_length_c                   33.242(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.96(3)
_cell_angle_gamma                90.00
_cell_volume                     6992(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4880
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       pillar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9926
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.75000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL26B2 bending magnet beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'CCD MX225HE (Rayonix)'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_measurement_details      
'1.00 degrees, 5 sec, detector distance 100.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16620
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         24.64
_reflns_number_total             4846
_reflns_number_gt                3446
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SPring-8 BSS'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_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     
'calc w=1/[σ²(Fo²)+(0.1473P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4846
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15492(10) 0.7176(4) 0.08021(10) 0.0519(8) Uani 1 1 d . . .
H1 H 0.1751 0.6301 0.0965 0.062 Uiso 1 1 calc R . .
C2 C 0.10674(10) 0.7141(4) 0.07840(10) 0.0505(8) Uani 1 1 d . . .
C3 C 0.07725(10) 0.8461(4) 0.05495(10) 0.0545(8) Uani 1 1 d . . .
H3 H 0.0440 0.8453 0.0531 0.065 Uiso 1 1 calc R . .
C4 C 0.09607(10) 0.9771(4) 0.03459(10) 0.0527(8) Uani 1 1 d . . .
C5 C 0.14446(10) 0.9744(4) 0.03684(10) 0.0529(8) Uani 1 1 d . . .
H5 H 0.1572 1.0642 0.0227 0.063 Uiso 1 1 calc R . .
C6 C 0.17508(10) 0.8447(4) 0.05910(10) 0.0510(8) Uani 1 1 d . . .
C7 C 0.06459(11) 1.1223(5) 0.01034(12) 0.0628(9) Uani 1 1 d . . .
H7 H 0.0549 1.0899 -0.0192 0.094 Uiso 1 1 calc R . .
H7A H 0.0823 1.2349 0.0137 0.094 Uiso 1 1 calc R . .
H7B H 0.0362 1.1359 0.0208 0.094 Uiso 1 1 calc R . .
C8 C 0.25824(10) 0.7202(4) 0.08484(10) 0.0529(8) Uani 1 1 d . . .
H8 H 0.2475 0.6533 0.1049 0.064 Uiso 1 1 calc R . .
C9 C 0.22676(10) 0.8384(4) 0.05916(10) 0.0510(8) Uani 1 1 d . . .
C10 C 0.24471(10) 0.9433(4) 0.03184(10) 0.0531(8) Uani 1 1 d . . .
H10 H 0.2240 1.0253 0.0141 0.064 Uiso 1 1 calc R . .
C11 C 0.29184(11) 0.9314(4) 0.02984(10) 0.0529(8) Uani 1 1 d . . .
C12 C 0.32136(11) 0.8050(4) 0.05428(10) 0.0527(8) Uani 1 1 d . . .
H12 H 0.3532 0.7919 0.0522 0.063 Uiso 1 1 calc R . .
C13 C 0.30495(10) 0.6971(4) 0.08194(10) 0.0503(8) Uani 1 1 d . . .
C14 C 0.31030(11) 1.0547(5) 0.00187(11) 0.0590(9) Uani 1 1 d . . .
H14 H 0.3205 1.1671 0.0165 0.088 Uiso 1 1 calc R . .
H14A H 0.2850 1.0782 -0.0234 0.088 Uiso 1 1 calc R . .
H14B H 0.3375 0.9989 -0.0056 0.088 Uiso 1 1 calc R . .
C15 C 0.33838(10) 0.5382(4) 0.14929(10) 0.0503(8) Uani 1 1 d . . .
H15 H 0.3187 0.6107 0.1614 0.060 Uiso 1 1 calc R . .
C16 C 0.33599(10) 0.5583(4) 0.10749(10) 0.0497(8) Uani 1 1 d . . .
C17 C 0.36388(10) 0.4471(4) 0.08929(11) 0.0527(8) Uani 1 1 d . . .
H17 H 0.3631 0.4614 0.0607 0.063 Uiso 1 1 calc R . .
C18 C 0.39285(10) 0.3156(4) 0.11283(10) 0.0524(8) Uani 1 1 d . . .
C19 C 0.39552(10) 0.3032(4) 0.15468(10) 0.0502(8) Uani 1 1 d . . .
H19 H 0.4161 0.2165 0.1708 0.060 Uiso 1 1 calc R . .
C20 C 0.36895(9) 0.4142(4) 0.17446(10) 0.0489(8) Uani 1 1 d . . .
C21 C 0.42167(12) 0.1912(5) 0.09324(11) 0.0637(9) Uani 1 1 d . . .
H21 H 0.4505 0.2525 0.0905 0.096 Uiso 1 1 calc R . .
H21A H 0.4026 0.1548 0.0657 0.096 Uiso 1 1 calc R . .
H21B H 0.4307 0.0856 0.1109 0.096 Uiso 1 1 calc R . .
C22 C 0.33831(10) 0.4553(4) 0.23759(10) 0.0490(8) Uani 1 1 d . . .
H22 H 0.3078 0.4831 0.2200 0.059 Uiso 1 1 calc R . .
C23 C 0.37544(9) 0.4083(4) 0.21958(10) 0.0485(8) Uani 1 1 d . . .
C24 C 0.41946(9) 0.3652(4) 0.24689(10) 0.0506(8) Uani 1 1 d . . .
H24 H 0.4450 0.3309 0.2355 0.061 Uiso 1 1 calc R . .
C25 C 0.42718(9) 0.3705(4) 0.28946(10) 0.0483(8) Uani 1 1 d . . .
C26 C 0.38990(10) 0.4213(4) 0.30609(10) 0.0510(8) Uani 1 1 d . . .
H26 H 0.3949 0.4286 0.3354 0.061 Uiso 1 1 calc R . .
C27 C 0.34494(9) 0.4619(4) 0.27999(10) 0.0471(8) Uani 1 1 d . . .
C28 C 0.47494(10) 0.3222(5) 0.31813(11) 0.0580(8) Uani 1 1 d . . .
H28 H 0.4845 0.2039 0.3108 0.087 Uiso 1 1 calc R . .
H28A H 0.4725 0.3211 0.3470 0.087 Uiso 1 1 calc R . .
H28B H 0.4988 0.4104 0.3152 0.087 Uiso 1 1 calc R . .
C29 C 0.25808(10) 0.4606(4) 0.27866(10) 0.0510(8) Uani 1 1 d . . .
H29 H 0.2518 0.3926 0.2537 0.061 Uiso 1 1 calc R . .
C30 C 0.30495(10) 0.5114(4) 0.29852(10) 0.0496(8) Uani 1 1 d . . .
C31 C 0.31326(10) 0.6079(4) 0.33533(10) 0.0521(8) Uani 1 1 d . . .
H31 H 0.3450 0.6410 0.3490 0.063 Uiso 1 1 calc R . .
C32 C 0.27654(10) 0.6578(4) 0.35279(10) 0.0506(8) Uani 1 1 d . . .
C33 C 0.23033(10) 0.6057(4) 0.33237(10) 0.0522(8) Uani 1 1 d . . .
H33 H 0.2048 0.6368 0.3441 0.063 Uiso 1 1 calc R . .
C34 C 0.22050(10) 0.5104(4) 0.29566(10) 0.0504(8) Uani 1 1 d . . .
C35 C 0.28578(11) 0.7659(4) 0.39172(11) 0.0574(8) Uani 1 1 d . . .
H35 H 0.3198 0.7946 0.4010 0.086 Uiso 1 1 calc R . .
H35A H 0.2763 0.6977 0.4134 0.086 Uiso 1 1 calc R . .
H35B H 0.2672 0.8766 0.3863 0.086 Uiso 1 1 calc R . .
C36 C 0.15419(10) 0.4554(4) 0.23187(10) 0.0488(8) Uani 1 1 d . . .
H36 H 0.1757 0.4850 0.2157 0.059 Uiso 1 1 calc R . .
C37 C 0.17018(10) 0.4579(4) 0.27443(10) 0.0483(8) Uani 1 1 d . . .
C38 C 0.13893(10) 0.4146(4) 0.29879(11) 0.0517(8) Uani 1 1 d . . .
H38 H 0.1496 0.4204 0.3283 0.062 Uiso 1 1 calc R . .
C39 C 0.09232(10) 0.3631(4) 0.27991(10) 0.0504(8) Uani 1 1 d . . .
C40 C 0.07704(10) 0.3614(4) 0.23722(11) 0.0516(8) Uani 1 1 d . . .
H40 H 0.0452 0.3262 0.2245 0.062 Uiso 1 1 calc R . .
C41 C 0.10698(10) 0.4102(4) 0.21156(10) 0.0489(8) Uani 1 1 d . . .
C42 C 0.05952(11) 0.3103(5) 0.30662(11) 0.0598(9) Uani 1 1 d . . .
H42 H 0.0387 0.4108 0.3087 0.090 Uiso 1 1 calc R . .
H42A H 0.0786 0.2778 0.3345 0.090 Uiso 1 1 calc R . .
H42B H 0.0401 0.2082 0.2940 0.090 Uiso 1 1 calc R . .
C43 C 0.10722(10) 0.5433(4) 0.14275(10) 0.0511(8) Uani 1 1 d . . .
H43 H 0.1355 0.6057 0.1561 0.061 Uiso 1 1 calc R . .
C44 C 0.08809(10) 0.4224(4) 0.16621(10) 0.0496(8) Uani 1 1 d . . .
C45 C 0.04707(10) 0.3280(4) 0.14477(11) 0.0526(8) Uani 1 1 d . . .
H45 H 0.0335 0.2430 0.1596 0.063 Uiso 1 1 calc R . .
C46 C 0.02599(10) 0.3548(4) 0.10305(10) 0.0526(8) Uani 1 1 d . . .
C47 C 0.04497(11) 0.4826(4) 0.08146(11) 0.0553(8) Uani 1 1 d . . .
H47 H 0.0295 0.5071 0.0531 0.066 Uiso 1 1 calc R . .
C48 C 0.08676(10) 0.5757(4) 0.10119(10) 0.0500(8) Uani 1 1 d . . .
C49 C -0.01784(11) 0.2481(5) 0.08131(11) 0.0635(9) Uani 1 1 d . . .
H49 H -0.0091 0.1226 0.0799 0.095 Uiso 1 1 calc R . .
H49A H -0.0307 0.2945 0.0531 0.095 Uiso 1 1 calc R . .
H49B H -0.0421 0.2584 0.0970 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.406(4) . ?
C2 C48 1.488(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.387(4) . ?
C4 C7 1.513(4) . ?
C5 C6 1.394(4) . ?
C6 C9 1.500(4) . ?
C8 C13 1.395(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.400(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.391(4) . ?
C11 C14 1.504(4) . ?
C12 C13 1.398(4) . ?
C13 C16 1.490(4) . ?
C15 C16 1.381(4) . ?
C15 C20 1.403(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.377(4) . ?
C18 C21 1.508(4) . ?
C19 C20 1.408(4) . ?
C20 C23 1.463(4) . ?
C22 C27 1.373(4) . ?
C22 C23 1.406(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.390(4) . ?
C25 C28 1.510(4) . ?
C26 C27 1.402(4) . ?
C27 C30 1.494(4) . ?
C29 C34 1.403(4) . ?
C29 C30 1.403(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.394(4) . ?
C32 C35 1.492(5) . ?
C33 C34 1.379(4) . ?
C34 C37 1.501(4) . ?
C36 C37 1.370(4) . ?
C36 C41 1.404(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.373(5) . ?
C39 C42 1.513(4) . ?
C40 C41 1.414(4) . ?
C41 C44 1.468(4) . ?
C43 C48 1.377(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.410(4) . ?
C45 C46 1.378(5) . ?
C46 C47 1.394(4) . ?
C46 C49 1.519(4) . ?
C47 C48 1.406(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.7(3) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 C48 120.9(3) . . ?
C3 C2 C48 120.8(3) . . ?
C4 C3 C2 120.7(3) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C7 120.8(3) . . ?
C5 C4 C7 120.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
C5 C6 C1 116.7(3) . . ?
C5 C6 C9 121.5(3) . . ?
C1 C6 C9 121.7(3) . . ?
C13 C8 C9 122.1(3) . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C6 121.2(3) . . ?
C10 C9 C6 121.4(3) . . ?
C11 C10 C9 122.1(3) . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 C14 120.2(3) . . ?
C12 C11 C14 121.1(3) . . ?
C11 C12 C13 121.1(3) . . ?
C8 C13 C12 118.4(3) . . ?
C8 C13 C16 120.2(3) . . ?
C12 C13 C16 121.4(3) . . ?
C16 C15 C20 122.1(3) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C13 121.0(3) . . ?
C17 C16 C13 120.0(3) . . ?
C18 C17 C16 120.6(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C21 120.1(3) . . ?
C17 C18 C21 121.0(3) . . ?
C18 C19 C20 122.5(3) . . ?
C15 C20 C19 116.9(3) . . ?
C15 C20 C23 121.7(3) . . ?
C19 C20 C23 121.3(3) . . ?
C27 C22 C23 121.8(3) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C20 121.7(3) . . ?
C22 C23 C20 121.3(3) . . ?
C25 C24 C23 122.6(3) . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 C28 121.5(3) . . ?
C26 C25 C28 119.8(3) . . ?
C25 C26 C27 120.6(3) . . ?
C22 C27 C26 119.3(3) . . ?
C22 C27 C30 120.9(3) . . ?
C26 C27 C30 119.8(3) . . ?
C34 C29 C30 119.9(3) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 C27 121.1(3) . . ?
C29 C30 C27 120.1(3) . . ?
C30 C31 C32 122.1(3) . . ?
C31 C32 C33 117.8(3) . . ?
C31 C32 C35 121.5(3) . . ?
C33 C32 C35 120.6(3) . . ?
C34 C33 C32 122.0(3) . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C37 120.4(3) . . ?
C29 C34 C37 120.3(3) . . ?
C37 C36 C41 121.9(3) . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 C34 121.2(3) . . ?
C38 C37 C34 119.0(3) . . ?
C39 C38 C37 120.2(3) . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 C42 121.3(3) . . ?
C38 C39 C42 119.6(3) . . ?
C39 C40 C41 122.4(3) . . ?
C36 C41 C40 116.6(3) . . ?
C36 C41 C44 122.6(3) . . ?
C40 C41 C44 120.7(3) . . ?
C48 C43 C44 122.8(3) . . ?
C43 C44 C45 116.6(3) . . ?
C43 C44 C41 121.0(3) . . ?
C45 C44 C41 122.0(3) . . ?
C46 C45 C44 122.2(3) . . ?
C45 C46 C47 119.1(3) . . ?
C45 C46 C49 120.1(3) . . ?
C47 C46 C49 120.8(3) . . ?
C46 C47 C48 120.6(3) . . ?
C43 C48 C47 118.5(3) . . ?
C43 C48 C2 120.6(3) . . ?
C47 C48 C2 120.8(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
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C1 C2 C48 179.6(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C48 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C7 -178.3(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C7 C4 C5 C6 179.3(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C9 176.6(3) . . . . ?
C2 C1 C6 C5 2.2(5) . . . . ?
C2 C1 C6 C9 -175.8(3) . . . . ?
C13 C8 C9 C10 -4.2(5) . . . . ?
C13 C8 C9 C6 172.3(3) . . . . ?
C5 C6 C9 C8 173.3(3) . . . . ?
C1 C6 C9 C8 -8.8(5) . . . . ?
C5 C6 C9 C10 -10.4(5) . . . . ?
C1 C6 C9 C10 167.5(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C6 C9 C10 C11 -176.2(3) . . . . ?
C9 C10 C11 C12 3.2(5) . . . . ?
C9 C10 C11 C14 -176.3(3) . . . . ?
C10 C11 C12 C13 -3.0(5) . . . . ?
C14 C11 C12 C13 176.5(3) . . . . ?
C9 C8 C13 C12 4.4(5) . . . . ?
C9 C8 C13 C16 -174.8(3) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C11 C12 C13 C16 178.5(3) . . . . ?
C20 C15 C16 C17 2.1(4) . . . . ?
C20 C15 C16 C13 -177.0(3) . . . . ?
C8 C13 C16 C15 -45.6(4) . . . . ?
C12 C13 C16 C15 135.2(3) . . . . ?
C8 C13 C16 C17 135.2(3) . . . . ?
C12 C13 C16 C17 -43.9(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C13 C16 C17 C18 -179.5(3) . . . . ?
C16 C17 C18 C19 -3.4(4) . . . . ?
C16 C17 C18 C21 177.9(3) . . . . ?
C17 C18 C19 C20 2.2(4) . . . . ?
C21 C18 C19 C20 -179.1(3) . . . . ?
C16 C15 C20 C19 -3.3(4) . . . . ?
C16 C15 C20 C23 172.6(3) . . . . ?
C18 C19 C20 C15 1.1(4) . . . . ?
C18 C19 C20 C23 -174.8(3) . . . . ?
C27 C22 C23 C24 1.2(4) . . . . ?
C27 C22 C23 C20 -175.5(3) . . . . ?
C15 C20 C23 C24 -145.1(3) . . . . ?
C19 C20 C23 C24 30.6(4) . . . . ?
C15 C20 C23 C22 31.4(4) . . . . ?
C19 C20 C23 C22 -152.8(3) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C20 C23 C24 C25 175.5(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C28 179.6(3) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C28 C25 C26 C27 -178.3(3) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C23 C22 C27 C30 -179.7(3) . . . . ?
C25 C26 C27 C22 -1.6(5) . . . . ?
C25 C26 C27 C30 178.3(3) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
C34 C29 C30 C27 -178.7(3) . . . . ?
C22 C27 C30 C31 -145.4(3) . . . . ?
C26 C27 C30 C31 34.7(4) . . . . ?
C22 C27 C30 C29 34.5(4) . . . . ?
C26 C27 C30 C29 -145.4(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C27 C30 C31 C32 179.0(3) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C30 C31 C32 C35 -178.3(3) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C35 C32 C33 C34 178.0(3) . . . . ?
C32 C33 C34 C29 1.4(5) . . . . ?
C32 C33 C34 C37 -179.5(3) . . . . ?
C30 C29 C34 C33 -1.4(5) . . . . ?
C30 C29 C34 C37 179.5(3) . . . . ?
C41 C36 C37 C38 0.0(4) . . . . ?
C41 C36 C37 C34 -178.6(3) . . . . ?
C33 C34 C37 C36 143.9(3) . . . . ?
C29 C34 C37 C36 -37.0(4) . . . . ?
C33 C34 C37 C38 -34.8(4) . . . . ?
C29 C34 C37 C38 144.3(3) . . . . ?
C36 C37 C38 C39 2.2(5) . . . . ?
C34 C37 C38 C39 -179.1(3) . . . . ?
C37 C38 C39 C40 -2.2(4) . . . . ?
C37 C38 C39 C42 177.8(3) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C42 C39 C40 C41 180.0(3) . . . . ?
C37 C36 C41 C40 -2.1(4) . . . . ?
C37 C36 C41 C44 174.3(3) . . . . ?
C39 C40 C41 C36 2.1(4) . . . . ?
C39 C40 C41 C44 -174.4(3) . . . . ?
C48 C43 C44 C45 2.3(4) . . . . ?
C48 C43 C44 C41 -171.3(3) . . . . ?
C36 C41 C44 C43 -26.9(4) . . . . ?
C40 C41 C44 C43 149.3(3) . . . . ?
C36 C41 C44 C45 159.8(3) . . . . ?
C40 C41 C44 C45 -23.9(4) . . . . ?
C43 C44 C45 C46 -1.3(4) . . . . ?
C41 C44 C45 C46 172.2(3) . . . . ?
C44 C45 C46 C47 -1.7(5) . . . . ?
C44 C45 C46 C49 179.3(3) . . . . ?
C45 C46 C47 C48 3.8(5) . . . . ?
C49 C46 C47 C48 -177.2(3) . . . . ?
C44 C43 C48 C47 -0.3(5) . . . . ?
C44 C43 C48 C2 176.0(3) . . . . ?
C46 C47 C48 C43 -2.9(5) . . . . ?
C46 C47 C48 C2 -179.1(3) . . . . ?
C1 C2 C48 C43 50.4(4) . . . . ?
C3 C2 C48 C43 -128.8(3) . . . . ?
C1 C2 C48 C47 -133.4(3) . . . . ?
C3 C2 C48 C47 47.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        24.64
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_8Me-[8]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054915'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62.9 H62.9 Cl2.71'
_chemical_formula_moiety         'C62.9 H62.9 Cl2.71'
_chemical_formula_weight         914.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.3269(11)
_cell_length_b                   17.0916(12)
_cell_length_c                   42.481(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     10402.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      25.60
_cell_measurement_theta_max      68.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3890.96
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.706

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            65483
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_theta_max         68.360
_diffrn_reflns_theta_min         3.722
_diffrn_reflns_theta_full        68.360
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       48
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9529
_reflns_number_gt                8362
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1835
_refine_ls_number_restraints     189
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         9529
_refine_ls_number_parameters     758
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1126P)²+7.7706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.07907(13) 0.24274(12) 0.54754(5) 0.0252(4) Uani 1 8 d . . .
H1 H 1.11251 0.20823 0.56097 0.0303 Uiso 1 8 d . . .
C2 C 0.99489(13) 0.21821(11) 0.53415(4) 0.0244(4) Uani 1 8 d . . .
C3 C 0.94670(13) 0.26916(11) 0.51424(4) 0.0244(4) Uani 1 8 d . . .
H3 H 0.89062 0.25215 0.50446 0.0293 Uiso 1 8 d . . .
C4 C 0.97950(13) 0.34446(12) 0.50849(4) 0.0252(4) Uani 1 8 d . . .
C5 C 1.06380(13) 0.36720(12) 0.52195(5) 0.0257(4) Uani 1 8 d . . .
H5 H 1.08736 0.4181 0.51775 0.0309 Uiso 1 8 d . . .
C6 C 1.11462(13) 0.31718(12) 0.54147(4) 0.0251(4) Uani 1 8 d . . .
C7 C 0.92283(15) 0.40226(12) 0.48963(5) 0.0304(4) Uani 1 8 d . . .
H7 H 0.87465 0.37428 0.47773 0.0455 Uiso 1 8 d . . .
H7A H 0.96386 0.43021 0.47499 0.0455 Uiso 1 8 d . . .
H7B H 0.89318 0.43981 0.5039 0.0455 Uiso 1 8 d . . .
C8 C 1.28151(13) 0.29404(12) 0.55735(4) 0.0261(4) Uani 1 8 d . . .
H8 H 1.275 0.24092 0.55115 0.0313 Uiso 1 8 d . . .
C9 C 1.20490(13) 0.34411(12) 0.55518(5) 0.0261(4) Uani 1 8 d . . .
C10 C 1.21477(14) 0.42135(12) 0.56559(5) 0.0272(4) Uani 1 8 d . . .
H10 H 1.16234 0.45537 0.5651 0.0326 Uiso 1 8 d . . .
C11 C 1.29997(14) 0.44931(12) 0.57664(5) 0.0291(4) Uani 1 8 d . . .
C12 C 1.37647(14) 0.39853(12) 0.57761(5) 0.0289(4) Uani 1 8 d . . .
H12 H 1.43529 0.41744 0.58459 0.0347 Uiso 1 8 d . . .
C13 C 1.36760(14) 0.32055(12) 0.56846(5) 0.0272(4) Uani 1 8 d . . .
C14 C 1.30907(16) 0.53305(13) 0.58754(6) 0.0364(5) Uani 1 8 d . . .
H14 H 1.31203 0.53444 0.61059 0.0546 Uiso 1 8 d . . .
H14A H 1.25492 0.56315 0.58034 0.0546 Uiso 1 8 d . . .
H14B H 1.36619 0.55589 0.57879 0.0546 Uiso 1 8 d . . .
C15 C 1.43831(14) 0.19229(12) 0.58365(5) 0.0281(4) Uani 1 8 d . . .
H15 H 1.3796 0.17765 0.59221 0.0338 Uiso 1 8 d . . .
C16 C 1.44866(13) 0.26595(12) 0.57011(5) 0.0278(4) Uani 1 8 d . . .
C17 C 1.53534(14) 0.28677(13) 0.55740(5) 0.0298(4) Uani 1 8 d . . .
H17 H 1.54337 0.33732 0.5485 0.0357 Uiso 1 8 d . . .
C18 C 1.61006(14) 0.23453(13) 0.55758(5) 0.0310(5) Uani 1 8 d . . .
C19 C 1.59796(14) 0.16145(13) 0.57146(5) 0.0300(4) Uani 1 8 d . . .
H19 H 1.64875 0.12573 0.57183 0.0360 Uiso 1 8 d . . .
C20 C 1.51279(14) 0.13939(12) 0.58487(5) 0.0283(4) Uani 1 8 d . . .
C21 C 1.70215(15) 0.25545(15) 0.54239(6) 0.0386(5) Uani 1 8 d . . .
H21 H 1.69534 0.25435 0.51944 0.0579 Uiso 1 8 d . . .
H21A H 1.74983 0.21755 0.5488 0.0579 Uiso 1 8 d . . .
H21B H 1.72098 0.30801 0.54908 0.0579 Uiso 1 8 d . . .
C22 C 1.44904(14) 0.05145(13) 0.62712(5) 0.0292(4) Uani 1 8 d . . .
H22 H 1.41595 0.09472 0.63563 0.0350 Uiso 1 8 d . . .
C23 C 1.50239(13) 0.06129(12) 0.59987(5) 0.0281(4) Uani 1 8 d . . .
C24 C 1.54982(14) -0.00366(13) 0.58755(5) 0.0298(4) Uani 1 8 d . . .
H24 H 1.58599 0.00238 0.56897 0.0358 Uiso 1 8 d . . .
C25 C 1.54515(14) -0.07656(13) 0.60187(5) 0.0317(5) Uani 1 8 d . . .
C26 C 1.49072(15) -0.08497(13) 0.62875(5) 0.0325(5) Uani 1 8 d . . .
H26 H 1.48533 -0.13504 0.63829 0.0389 Uiso 1 8 d . . .
C27 C 1.44383(14) -0.02148(13) 0.64202(5) 0.0304(4) Uani 1 8 d . . .
C28 C 1.60190(17) -0.14407(14) 0.58945(6) 0.0392(5) Uani 1 8 d . . .
H28 H 1.61112 -0.13774 0.56673 0.0588 Uiso 1 8 d . . .
H28A H 1.56878 -0.19321 0.59351 0.0588 Uiso 1 8 d . . .
H28B H 1.66268 -0.14514 0.60001 0.0588 Uiso 1 8 d . . .
C29 C 1.30766(15) 0.00226(13) 0.67821(5) 0.0329(5) Uani 1 8 d . . .
H29 H 1.27806 0.03163 0.66206 0.0395 Uiso 1 8 d . . .
C30 C 1.39515(15) -0.03089(13) 0.67272(5) 0.0316(5) Uani 1 8 d . . .
C31 C 1.43837(15) -0.07243(13) 0.69693(5) 0.0341(5) Uani 1 8 d . . .
H31 H 1.49824 -0.09461 0.69337 0.0409 Uiso 1 8 d . . .
C32 C 1.39608(16) -0.08225(14) 0.72619(5) 0.0367(5) Uani 1 8 d . . .
C33 C 1.30825(16) -0.04974(14) 0.73087(5) 0.0360(5) Uani 1 8 d . . .
H33 H 1.27818 -0.05654 0.75061 0.0432 Uiso 1 8 d . . .
C34 C 1.26312(15) -0.00730(14) 0.70725(5) 0.0339(5) Uani 1 8 d . . .
C35 C 1.44487(19) -0.12729(17) 0.75197(6) 0.0481(6) Uani 1 8 d . . .
H35 H 1.40734 -0.12522 0.77124 0.0721 Uiso 1 8 d . . .
H35A H 1.50624 -0.10399 0.75596 0.0721 Uiso 1 8 d . . .
H35B H 1.4527 -0.1819 0.74545 0.0721 Uiso 1 8 d . . .
C36 C 1.09920(15) 0.01860(14) 0.68998(5) 0.0333(5) Uani 1 8 d . . .
H36 H 1.11367 -0.00471 0.67027 0.0399 Uiso 1 8 d . . .
C37 C 1.16842(15) 0.02531(14) 0.71297(5) 0.0343(5) Uani 1 8 d . . .
C38 C 1.14640(16) 0.06075(14) 0.74162(5) 0.0361(5) Uani 1 8 d . . .
H38 H 1.19339 0.06562 0.75728 0.0433 Uiso 1 8 d . . .
C39 C 1.05743(16) 0.08906(14) 0.74778(5) 0.0370(5) Uani 1 8 d . . .
C40 C 0.98922(16) 0.08073(14) 0.72469(5) 0.0354(5) Uani 1 8 d . . .
H40 H 0.92785 0.09921 0.72874 0.0425 Uiso 1 8 d . . .
C41 C 1.00885(15) 0.04588(14) 0.69571(5) 0.0329(5) Uani 1 8 d . . .
C42 C 1.03400(19) 0.12845(16) 0.77867(6) 0.0453(6) Uani 1 8 d . . .
H42 H 1.01145 0.18163 0.77461 0.0679 Uiso 1 8 d . . .
H42A H 1.09 0.13077 0.79189 0.0679 Uiso 1 8 d . . .
H42B H 0.98539 0.09848 0.78953 0.0679 Uiso 1 8 d . . .
C43 C 0.95079(14) 0.04781(13) 0.63979(5) 0.0304(4) Uani 1 8 d . . .
H43 H 1.01133 0.06279 0.63293 0.0365 Uiso 1 8 d . . .
C44 C 0.93417(15) 0.03634(13) 0.67180(5) 0.0321(5) Uani 1 8 d . . .
C45 C 0.84450(15) 0.01476(14) 0.68143(5) 0.0337(5) Uani 1 8 d . . .
H45 H 0.83238 0.0075 0.70322 0.0405 Uiso 1 8 d . . .
C46 C 0.77255(15) 0.00365(14) 0.65990(5) 0.0344(5) Uani 1 8 d . . .
C47 C 0.79120(15) 0.01482(13) 0.62805(5) 0.0317(4) Uani 1 8 d . . .
H47 H 0.74284 0.0068 0.61309 0.0380 Uiso 1 8 d . . .
C48 C 0.87971(14) 0.03760(12) 0.61764(5) 0.0290(4) Uani 1 8 d . . .
C49 C 0.67643(17) -0.01893(17) 0.67079(6) 0.0443(6) Uani 1 8 d . . .
H49 H 0.66259 -0.07243 0.66393 0.0664 Uiso 1 8 d . . .
H49A H 0.63048 0.01709 0.66174 0.0664 Uiso 1 8 d . . .
H49B H 0.67356 -0.01616 0.69382 0.0664 Uiso 1 8 d . . .
C50 C 0.94350(13) 0.12150(12) 0.57455(5) 0.0258(4) Uani 1 8 d . . .
H50 H 0.97031 0.15429 0.59018 0.0309 Uiso 1 8 d . . .
C51 C 0.89594(13) 0.05375(12) 0.58362(5) 0.0267(4) Uani 1 8 d . . .
C52 C 0.85988(14) 0.00481(12) 0.56025(5) 0.0287(4) Uani 1 8 d . . .
H52 H 0.82785 -0.04155 0.56621 0.0345 Uiso 1 8 d . . .
C53 C 0.86987(14) 0.02251(12) 0.52836(5) 0.0288(4) Uani 1 8 d . . .
C54 C 0.91481(14) 0.09201(12) 0.51998(5) 0.0275(4) Uani 1 8 d . . .
H54 H 0.92001 0.10565 0.49837 0.0330 Uiso 1 8 d . . .
C55 C 0.95214(13) 0.14169(11) 0.54275(5) 0.0247(4) Uani 1 8 d . . .
C56 C 0.83318(16) -0.03158(14) 0.50322(5) 0.0365(5) Uani 1 8 d . . .
H56 H 0.79419 -0.0019 0.48851 0.0547 Uiso 1 8 d . . .
H56A H 0.79584 -0.07302 0.513 0.0547 Uiso 1 8 d . . .
H56B H 0.88567 -0.055 0.49182 0.0547 Uiso 1 8 d . . .
C1K C 0.5069(6) 0.3325(4) 0.65233(18) 0.0420(18) Uani 0.364(3) 8 d . . .
H57 H 0.53323 0.3819 0.6447 0.0630 Uiso 0.364(3) 8 d . . .
H57A H 0.49011 0.33781 0.67459 0.0630 Uiso 0.364(3) 8 d . . .
H57B H 0.45103 0.31955 0.64007 0.0630 Uiso 0.364(3) 8 d . . .
C2K C 0.5786(5) 0.2677(4) 0.64863(15) 0.0367(15) Uani 0.364(3) 8 d . . .
H58 H 0.58802 0.25755 0.62591 0.0440 Uiso 0.364(3) 8 d . . .
H58A H 0.5535 0.2193 0.6582 0.0440 Uiso 0.364(3) 8 d . . .
C3K C 0.6737(5) 0.2859(3) 0.66368(17) 0.0412(16) Uani 0.364(3) 8 d . . .
H59 H 0.69864 0.3339 0.6537 0.0494 Uiso 0.364(3) 8 d . . .
H59A H 0.66321 0.29793 0.6862 0.0494 Uiso 0.364(3) 8 d . . .
C4K C 0.7482(7) 0.2230(5) 0.6616(2) 0.056(2) Uani 0.364(3) 8 d . . .
H60 H 0.773 0.22044 0.63992 0.0668 Uiso 0.364(3) 8 d . . .
H60A H 0.72064 0.17149 0.66686 0.0668 Uiso 0.364(3) 8 d . . .
C5K C 0.8304(7) 0.2423(7) 0.6855(4) 0.144(7) Uani 0.364(3) 8 d . . .
H61 H 0.81916 0.29337 0.69582 0.1729 Uiso 0.364(3) 8 d . . .
H61A H 0.83417 0.20147 0.70198 0.1729 Uiso 0.364(3) 8 d . . .
C6K C 0.9190(7) 0.2449(4) 0.6671(2) 0.061(2) Uani 0.364(3) 8 d . . .
H62 H 0.97034 0.26114 0.68081 0.0908 Uiso 0.364(3) 8 d . . .
H62A H 0.91256 0.2823 0.64972 0.0908 Uiso 0.364(3) 8 d . . .
H62B H 0.93229 0.19276 0.65851 0.0908 Uiso 0.364(3) 8 d . . .
C1L C 0.6386(11) 0.2826(11) 0.6442(5) 0.220(9) Uani 0.540(4) 8 d . . .
H63 H 0.59243 0.2657 0.62858 0.3297 Uiso 0.540(4) 8 d . . .
H63A H 0.6561 0.33708 0.64013 0.3297 Uiso 0.540(4) 8 d . . .
H63B H 0.61181 0.27824 0.66534 0.3297 Uiso 0.540(4) 8 d . . .
C2L C 0.7266(6) 0.2298(5) 0.6418(3) 0.083(2) Uani 0.540(4) 8 d . . .
H64 H 0.7536 0.2385 0.62066 0.0996 Uiso 0.540(4) 8 d . . .
H64A H 0.70444 0.17494 0.64231 0.0996 Uiso 0.540(4) 8 d . . .
C3L C 0.8089(9) 0.2356(9) 0.6659(2) 0.132(5) Uani 0.540(4) 8 d . . .
H65 H 0.84497 0.2843 0.66249 0.1580 Uiso 0.540(4) 8 d . . .
H65A H 0.8514 0.19031 0.66367 0.1580 Uiso 0.540(4) 8 d . . .
C4L C 0.7609(6) 0.2359(6) 0.6996(2) 0.111(3) Uani 0.540(4) 8 d . . .
H66 H 0.70736 0.27241 0.70078 0.1333 Uiso 0.540(4) 8 d . . .
H66A H 0.74166 0.18303 0.70646 0.1333 Uiso 0.540(4) 8 d . . .
C5L C 0.8406(5) 0.2640(4) 0.71618(17) 0.0729(18) Uani 0.540(4) 8 d . . .
H67 H 0.8535 0.31927 0.71082 0.0875 Uiso 0.540(4) 8 d . . .
H67A H 0.89641 0.23213 0.7112 0.0875 Uiso 0.540(4) 8 d . . .
C6L C 0.8140(10) 0.2557(9) 0.7507(3) 0.168(5) Uani 0.540(4) 8 d . . .
H68 H 0.8443 0.2971 0.76293 0.2527 Uiso 0.540(4) 8 d . . .
H68A H 0.83444 0.2045 0.75847 0.2527 Uiso 0.540(4) 8 d . . .
H68B H 0.74611 0.26011 0.75288 0.2527 Uiso 0.540(4) 8 d . . .
C1M C 0.5375(17) 0.304(2) 0.6532(7) 0.039(7) Uani 0.096(3) 8 d . . .
H77 H 0.56805 0.28302 0.67201 0.0592 Uiso 0.096(3) 8 d . . .
H78 H 0.57367 0.34829 0.64506 0.0592 Uiso 0.096(3) 8 d . . .
H79 H 0.53397 0.26307 0.63704 0.0592 Uiso 0.096(3) 8 d . . .
C2M C 0.4384(14) 0.3315(14) 0.6616(7) 0.040(5) Uani 0.096(3) 8 d . . .
H80 H 0.4259 0.37764 0.64817 0.0485 Uiso 0.096(3) 8 d . . .
H81 H 0.44189 0.35114 0.6835 0.0485 Uiso 0.096(3) 8 d . . .
C3M C 0.3496(11) 0.2802(11) 0.6600(4) 0.024(4) Uani 0.096(3) 8 d . . .
H82 H 0.33102 0.27437 0.68229 0.0282 Uiso 0.096(3) 8 d . . .
H83 H 0.37361 0.22823 0.65362 0.0282 Uiso 0.096(3) 8 d . . .
C4M C 0.2532(14) 0.2865(14) 0.6420(7) 0.031(5) Uani 0.096(3) 8 d . . .
H84 H 0.22193 0.33185 0.65197 0.0370 Uiso 0.096(3) 8 d . . .
H85 H 0.2706 0.30409 0.62063 0.0370 Uiso 0.096(3) 8 d . . .
C5M C 0.1721(12) 0.2263(10) 0.6363(4) 0.022(4) Uani 0.096(3) 8 d . . .
H86 H 0.14767 0.23517 0.61483 0.0263 Uiso 0.096(3) 8 d . . .
H87 H 0.19958 0.17319 0.63667 0.0263 Uiso 0.096(3) 8 d . . .
C6M C 0.0880(18) 0.2266(18) 0.6592(7) 0.059(7) Uani 0.096(3) 8 d . . .
H88 H 0.10441 0.19795 0.67841 0.0881 Uiso 0.096(3) 8 d . . .
H89 H 0.03434 0.20144 0.64911 0.0881 Uiso 0.096(3) 8 d . . .
H90 H 0.0719 0.28073 0.66463 0.0881 Uiso 0.096(3) 8 d . . .
C1A C 0.2138(6) 0.2713(5) 0.67249(18) 0.049(2) Uani 0.313(3) 8 d . . .
H75 H 0.21042 0.32411 0.68255 0.0593 Uiso 0.313(3) 8 d . . .
Cl1A Cl 0.10607(16) 0.22444(11) 0.68028(6) 0.0530(8) Uani 0.313(3) 8 d . . .
Cl2A Cl 0.2296(2) 0.2865(2) 0.63341(6) 0.0615(9) Uani 0.313(3) 8 d . . .
Cl3A Cl 0.3061(2) 0.21983(18) 0.69166(8) 0.0788(11) Uani 0.313(3) 8 d . . .
C1B C 0.248(2) 0.3096(15) 0.6628(8) 0.85(3) Uani 0.591(4) 8 d . . .
H76 H 0.22701 0.36522 0.66492 1.0211 Uiso 0.591(4) 8 d . . .
Cl1B Cl 0.1826(15) 0.2347(11) 0.6364(3) 0.664(16) Uani 0.591(4) 8 d . . .
Cl2B Cl 0.3775(19) 0.2799(14) 0.6646(4) 1.03(3) Uani 0.591(4) 8 d . . .
Cl3B Cl 0.224(2) 0.2329(11) 0.6946(6) 0.93(3) Uani 0.591(4) 8 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.398(3) yes . .
C1 C6 1.395(3) yes . .
C2 C3 1.397(3) yes . .
C2 C55 1.490(3) yes . .
C3 C4 1.392(3) yes . .
C4 C5 1.392(3) yes . .
C4 C7 1.509(3) yes . .
C5 C6 1.396(3) yes . .
C6 C9 1.491(3) yes . .
C8 C9 1.395(3) yes . .
C8 C13 1.396(3) yes . .
C9 C10 1.399(3) yes . .
C10 C11 1.392(3) yes . .
C11 C12 1.399(3) yes . .
C11 C14 1.510(3) yes . .
C12 C13 1.394(3) yes . .
C13 C16 1.491(3) yes . .
C15 C16 1.392(3) yes . .
C15 C20 1.400(3) yes . .
C16 C17 1.400(3) yes . .
C17 C18 1.394(3) yes . .
C18 C19 1.392(3) yes . .
C18 C21 1.512(3) yes . .
C19 C20 1.398(3) yes . .
C20 C23 1.487(3) yes . .
C22 C23 1.397(3) yes . .
C22 C27 1.400(3) yes . .
C23 C24 1.403(3) yes . .
C24 C25 1.388(3) yes . .
C25 C26 1.390(3) yes . .
C25 C28 1.507(3) yes . .
C26 C27 1.395(3) yes . .
C27 C30 1.488(3) yes . .
C29 C30 1.395(3) yes . .
C29 C34 1.398(3) yes . .
C30 C31 1.395(3) yes . .
C31 C32 1.393(3) yes . .
C32 C33 1.390(3) yes . .
C32 C35 1.510(3) yes . .
C33 C34 1.397(3) yes . .
C34 C37 1.487(3) yes . .
C36 C37 1.397(3) yes . .
C36 C41 1.397(3) yes . .
C37 C38 1.396(3) yes . .
C38 C39 1.388(3) yes . .
C39 C40 1.392(3) yes . .
C39 C42 1.513(3) yes . .
C40 C41 1.396(3) yes . .
C41 C44 1.484(3) yes . .
C43 C44 1.394(3) yes . .
C43 C48 1.397(3) yes . .
C44 C45 1.398(3) yes . .
C45 C46 1.391(3) yes . .
C46 C47 1.392(3) yes . .
C46 C49 1.503(3) yes . .
C47 C48 1.398(3) yes . .
C48 C51 1.490(3) yes . .
C50 C51 1.398(3) yes . .
C50 C55 1.400(3) yes . .
C51 C52 1.397(3) yes . .
C52 C53 1.395(3) yes . .
C53 C54 1.397(3) yes . .
C53 C56 1.507(3) yes . .
C54 C55 1.394(3) yes . .
C1K C2K 1.519(10) yes . .
C2K C3K 1.537(10) yes . .
C3K C4K 1.517(11) yes . .
C4K C5K 1.588(16) yes . .
C5K C6K 1.493(15) yes . .
C1L C2L 1.553(19) yes . .
C2L C3L 1.563(14) yes . .
C3L C4L 1.588(13) yes . .
C4L C5L 1.424(11) yes . .
C5L C6L 1.521(14) yes . .
C1M C2M 1.54(3) yes . .
C2M C3M 1.55(3) yes . .
C3M C4M 1.58(3) yes . .
C4M C5M 1.57(3) yes . .
C5M C6M 1.55(3) yes . .
C1A Cl1A 1.770(9) yes . .
C1A Cl2A 1.696(8) yes . .
C1A Cl3A 1.784(9) yes . .
C1B Cl1B 1.94(4) yes . .
C1B Cl2B 1.93(4) yes . .
C1B Cl3B 1.91(4) yes . .
C1 H1 0.950(2) no . .
C3 H3 0.9501(18) no . .
C5 H5 0.950(2) no . .
C7 H7 0.980(2) no . .
C7 H7A 0.980(2) no . .
C7 H7B 0.980(2) no . .
C8 H8 0.950(2) no . .
C10 H10 0.950(2) no . .
C12 H12 0.950(2) no . .
C14 H14 0.980(3) no . .
C14 H14A 0.980(2) no . .
C14 H14B 0.980(2) no . .
C15 H15 0.950(2) no . .
C17 H17 0.950(2) no . .
C19 H19 0.950(2) no . .
C21 H21 0.980(3) no . .
C21 H21A 0.980(2) no . .
C21 H21B 0.980(3) no . .
C22 H22 0.950(2) no . .
C24 H24 0.950(2) no . .
C26 H26 0.950(2) no . .
C28 H28 0.980(3) no . .
C28 H28A 0.980(2) no . .
C28 H28B 0.980(2) no . .
C29 H29 0.950(2) no . .
C31 H31 0.950(2) no . .
C33 H33 0.950(2) no . .
C35 H35 0.980(3) no . .
C35 H35A 0.980(3) no . .
C35 H35B 0.980(3) no . .
C36 H36 0.950(2) no . .
C38 H38 0.950(2) no . .
C40 H40 0.950(2) no . .
C42 H42 0.980(3) no . .
C42 H42A 0.980(3) no . .
C42 H42B 0.980(3) no . .
C43 H43 0.950(2) no . .
C45 H45 0.950(2) no . .
C47 H47 0.950(2) no . .
C49 H49 0.980(3) no . .
C49 H49A 0.980(3) no . .
C49 H49B 0.980(3) no . .
C50 H50 0.950(2) no . .
C52 H52 0.950(2) no . .
C54 H54 0.950(2) no . .
C56 H56 0.980(2) no . .
C56 H56A 0.980(2) no . .
C56 H56B 0.980(2) no . .
C1K H57 0.980(8) no . .
C1K H57A 0.980(8) no . .
C1K H57B 0.980(8) no . .
C2K H58 0.990(6) no . .
C2K H58A 0.990(6) no . .
C3K H59 0.990(6) no . .
C3K H59A 0.990(7) no . .
C4K H60 0.990(10) no . .
C4K H60A 0.990(9) no . .
C5K H61 0.990(12) no . .
C5K H61A 0.990(13) no . .
C6K H62 0.980(9) no . .
C6K H62A 0.980(8) no . .
C6K H62B 0.980(8) no . .
C1L H63 0.980(19) no . .
C1L H63A 0.980(19) no . .
C1L H63B 0.98(2) no . .
C2L H64 0.990(10) no . .
C2L H64A 0.990(8) no . .
C3L H65 0.990(14) no . .
C3L H65A 0.990(14) no . .
C4L H66 0.990(9) no . .
C4L H66A 0.990(10) no . .
C5L H67 0.990(7) no . .
C5L H67A 0.990(7) no . .
C6L H68 0.980(14) no . .
C6L H68A 0.980(14) no . .
C6L H68B 0.980(15) no . .
C1M H77 0.98(3) no . .
C1M H78 0.98(3) no . .
C1M H79 0.98(3) no . .
C2M H80 0.99(2) no . .
C2M H81 0.99(3) no . .
C3M H82 0.990(18) no . .
C3M H83 0.990(18) no . .
C4M H84 0.99(2) no . .
C4M H85 0.99(3) no . .
C5M H86 0.990(17) no . .
C5M H87 0.990(17) no . .
C6M H88 0.98(3) no . .
C6M H89 0.98(3) no . .
C6M H90 0.98(3) no . .
C1A H75 1.000(8) no . .
C1B H76 1.00(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 C1 C6 120.90(18) yes . . .
C1 C2 C3 119.08(17) yes . . .
C1 C2 C55 121.22(17) yes . . .
C3 C2 C55 119.52(17) yes . . .
C2 C3 C4 121.06(17) yes . . .
C3 C4 C5 118.63(18) yes . . .
C3 C4 C7 121.13(17) yes . . .
C5 C4 C7 120.15(18) yes . . .
C4 C5 C6 121.71(19) yes . . .
C1 C6 C5 118.56(17) yes . . .
C1 C6 C9 121.75(17) yes . . .
C5 C6 C9 119.69(18) yes . . .
C9 C8 C13 121.22(19) yes . . .
C6 C9 C8 121.26(18) yes . . .
C6 C9 C10 120.15(18) yes . . .
C8 C9 C10 118.58(18) yes . . .
C9 C10 C11 121.26(18) yes . . .
C10 C11 C12 118.94(19) yes . . .
C10 C11 C14 120.29(18) yes . . .
C12 C11 C14 120.76(18) yes . . .
C11 C12 C13 120.90(19) yes . . .
C8 C13 C12 119.01(19) yes . . .
C8 C13 C16 120.05(18) yes . . .
C12 C13 C16 120.94(18) yes . . .
C16 C15 C20 121.22(18) yes . . .
C13 C16 C15 120.16(17) yes . . .
C13 C16 C17 120.90(19) yes . . .
C15 C16 C17 118.93(18) yes . . .
C16 C17 C18 121.1(2) yes . . .
C17 C18 C19 118.78(19) yes . . .
C17 C18 C21 121.1(2) yes . . .
C19 C18 C21 120.12(19) yes . . .
C18 C19 C20 121.54(19) yes . . .
C15 C20 C19 118.42(19) yes . . .
C15 C20 C23 121.30(18) yes . . .
C19 C20 C23 120.27(18) yes . . .
C23 C22 C27 120.72(19) yes . . .
C20 C23 C22 121.20(19) yes . . .
C20 C23 C24 120.14(18) yes . . .
C22 C23 C24 118.61(19) yes . . .
C23 C24 C25 121.56(19) yes . . .
C24 C25 C26 118.7(2) yes . . .
C24 C25 C28 120.52(19) yes . . .
C26 C25 C28 120.7(2) yes . . .
C25 C26 C27 121.4(2) yes . . .
C22 C27 C26 118.96(19) yes . . .
C22 C27 C30 121.17(19) yes . . .
C26 C27 C30 119.7(2) yes . . .
C30 C29 C34 120.7(2) yes . . .
C27 C30 C29 121.59(19) yes . . .
C27 C30 C31 119.56(19) yes . . .
C29 C30 C31 118.8(2) yes . . .
C30 C31 C32 121.8(2) yes . . .
C31 C32 C33 118.2(2) yes . . .
C31 C32 C35 120.5(2) yes . . .
C33 C32 C35 121.3(2) yes . . .
C32 C33 C34 121.6(2) yes . . .
C29 C34 C33 118.9(2) yes . . .
C29 C34 C37 121.1(2) yes . . .
C33 C34 C37 119.98(19) yes . . .
C37 C36 C41 120.6(2) yes . . .
C34 C37 C36 120.19(19) yes . . .
C34 C37 C38 120.77(19) yes . . .
C36 C37 C38 119.0(2) yes . . .
C37 C38 C39 121.5(2) yes . . .
C38 C39 C40 118.4(2) yes . . .
C38 C39 C42 121.5(2) yes . . .
C40 C39 C42 120.1(2) yes . . .
C39 C40 C41 121.6(2) yes . . .
C36 C41 C40 118.9(2) yes . . .
C36 C41 C44 120.79(19) yes . . .
C40 C41 C44 120.3(2) yes . . .
C44 C43 C48 120.97(19) yes . . .
C41 C44 C43 121.93(19) yes . . .
C41 C44 C45 119.42(19) yes . . .
C43 C44 C45 118.65(19) yes . . .
C44 C45 C46 121.6(2) yes . . .
C45 C46 C47 118.6(2) yes . . .
C45 C46 C49 120.8(2) yes . . .
C47 C46 C49 120.7(2) yes . . .
C46 C47 C48 121.3(2) yes . . .
C43 C48 C47 118.86(19) yes . . .
C43 C48 C51 121.09(18) yes . . .
C47 C48 C51 120.00(18) yes . . .
C51 C50 C55 120.89(19) yes . . .
C48 C51 C50 119.81(18) yes . . .
C48 C51 C52 121.38(18) yes . . .
C50 C51 C52 118.71(19) yes . . .
C51 C52 C53 121.47(19) yes . . .
C52 C53 C54 118.61(19) yes . . .
C52 C53 C56 121.28(19) yes . . .
C54 C53 C56 120.11(19) yes . . .
C53 C54 C55 121.19(19) yes . . .
C2 C55 C50 119.31(17) yes . . .
C2 C55 C54 121.49(18) yes . . .
C50 C55 C54 119.06(18) yes . . .
C1K C2K C3K 114.2(5) yes . . .
C2K C3K C4K 117.2(6) yes . . .
C3K C4K C5K 109.8(7) yes . . .
C4K C5K C6K 107.6(10) yes . . .
C1L C2L C3L 122.2(11) yes . . .
C2L C3L C4L 105.3(8) yes . . .
C3L C4L C5L 95.8(7) yes . . .
C4L C5L C6L 104.2(8) yes . . .
C1M C2M C3M 125(2) yes . . .
C2M C3M C4M 134.6(18) yes . . .
C3M C4M C5M 132.6(19) yes . . .
C4M C5M C6M 118.5(19) yes . . .
Cl1A C1A Cl2A 111.6(5) yes . . .
Cl1A C1A Cl3A 109.7(5) yes . . .
Cl2A C1A Cl3A 115.1(5) yes . . .
Cl1B C1B Cl2B 108.2(17) yes . . .
Cl1B C1B Cl3B 82.4(14) yes . . .
Cl2B C1B Cl3B 88.1(16) yes . . .
H1 C1 C2 119.55(19) no . . .
H1 C1 C6 119.55(19) no . . .
C2 C3 H3 119.48(18) no . . .
H3 C3 C4 119.46(18) no . . .
C4 C5 H5 119.1(2) no . . .
H5 C5 C6 119.15(19) no . . .
C4 C7 H7 109.47(18) no . . .
C4 C7 H7A 109.47(18) no . . .
C4 C7 H7B 109.49(18) no . . .
H7 C7 H7A 109.4(2) no . . .
H7 C7 H7B 109.5(2) no . . .
H7A C7 H7B 109.5(2) no . . .
H8 C8 C9 119.39(18) no . . .
H8 C8 C13 119.38(19) no . . .
C9 C10 H10 119.37(19) no . . .
H10 C10 C11 119.4(2) no . . .
C11 C12 H12 119.6(2) no . . .
H12 C12 C13 119.5(2) no . . .
C11 C14 H14 109.5(2) no . . .
C11 C14 H14A 109.5(2) no . . .
C11 C14 H14B 109.5(2) no . . .
H14 C14 H14A 109.5(2) no . . .
H14 C14 H14B 109.5(2) no . . .
H14A C14 H14B 109.5(2) no . . .
H15 C15 C16 119.39(19) no . . .
H15 C15 C20 119.4(2) no . . .
C16 C17 H17 119.5(2) no . . .
H17 C17 C18 119.4(2) no . . .
C18 C19 H19 119.2(2) no . . .
H19 C19 C20 119.2(2) no . . .
C18 C21 H21 109.47(19) no . . .
C18 C21 H21A 109.5(2) no . . .
C18 C21 H21B 109.5(2) no . . .
H21 C21 H21A 109.5(2) no . . .
H21 C21 H21B 109.5(2) no . . .
H21A C21 H21B 109.5(2) no . . .
H22 C22 C23 119.6(2) no . . .
H22 C22 C27 119.6(2) no . . .
C23 C24 H24 119.2(2) no . . .
H24 C24 C25 119.2(2) no . . .
C25 C26 H26 119.3(2) no . . .
H26 C26 C27 119.3(2) no . . .
C25 C28 H28 109.4(2) no . . .
C25 C28 H28A 109.5(2) no . . .
C25 C28 H28B 109.5(2) no . . .
H28 C28 H28A 109.5(2) no . . .
H28 C28 H28B 109.5(2) no . . .
H28A C28 H28B 109.5(2) no . . .
H29 C29 C30 119.7(2) no . . .
H29 C29 C34 119.7(2) no . . .
C30 C31 H31 119.1(2) no . . .
H31 C31 C32 119.1(2) no . . .
C32 C33 H33 119.2(2) no . . .
H33 C33 C34 119.2(2) no . . .
C32 C35 H35 109.5(2) no . . .
C32 C35 H35A 109.5(2) no . . .
C32 C35 H35B 109.5(2) no . . .
H35 C35 H35A 109.5(3) no . . .
H35 C35 H35B 109.5(3) no . . .
H35A C35 H35B 109.5(3) no . . .
H36 C36 C37 119.7(2) no . . .
H36 C36 C41 119.7(2) no . . .
C37 C38 H38 119.2(2) no . . .
H38 C38 C39 119.2(2) no . . .
C39 C40 H40 119.2(2) no . . .
H40 C40 C41 119.2(2) no . . .
C39 C42 H42 109.5(2) no . . .
C39 C42 H42A 109.5(2) no . . .
C39 C42 H42B 109.5(2) no . . .
H42 C42 H42A 109.5(3) no . . .
H42 C42 H42B 109.5(3) no . . .
H42A C42 H42B 109.5(2) no . . .
H43 C43 C44 119.5(2) no . . .
H43 C43 C48 119.5(2) no . . .
C44 C45 H45 119.2(2) no . . .
H45 C45 C46 119.2(2) no . . .
C46 C47 H47 119.4(2) no . . .
H47 C47 C48 119.3(2) no . . .
C46 C49 H49 109.5(2) no . . .
C46 C49 H49A 109.5(2) no . . .
C46 C49 H49B 109.5(2) no . . .
H49 C49 H49A 109.5(2) no . . .
H49 C49 H49B 109.5(3) no . . .
H49A C49 H49B 109.5(3) no . . .
H50 C50 C51 119.5(2) no . . .
H50 C50 C55 119.56(19) no . . .
C51 C52 H52 119.2(2) no . . .
H52 C52 C53 119.3(2) no . . .
C53 C54 H54 119.4(2) no . . .
H54 C54 C55 119.4(2) no . . .
C53 C56 H56 109.5(2) no . . .
C53 C56 H56A 109.47(19) no . . .
C53 C56 H56B 109.5(2) no . . .
H56 C56 H56A 109.5(2) no . . .
H56 C56 H56B 109.5(2) no . . .
H56A C56 H56B 109.5(2) no . . .
H57 C1K H57A 109.5(7) no . . .
H57 C1K H57B 109.5(7) no . . .
H57 C1K C2K 109.5(7) no . . .
H57A C1K H57B 109.5(8) no . . .
H57A C1K C2K 109.5(7) no . . .
H57B C1K C2K 109.5(6) no . . .
C1K C2K H58 108.7(6) no . . .
C1K C2K H58A 108.7(6) no . . .
H58 C2K H58A 107.6(6) no . . .
H58 C2K C3K 108.7(6) no . . .
H58A C2K C3K 108.7(6) no . . .
C2K C3K H59 108.0(6) no . . .
C2K C3K H59A 108.0(6) no . . .
H59 C3K H59A 107.2(6) no . . .
H59 C3K C4K 108.0(6) no . . .
H59A C3K C4K 108.0(6) no . . .
C3K C4K H60 109.7(8) no . . .
C3K C4K H60A 109.7(8) no . . .
H60 C4K H60A 108.2(8) no . . .
H60 C4K C5K 109.7(9) no . . .
H60A C4K C5K 109.7(9) no . . .
C4K C5K H61 110.2(9) no . . .
C4K C5K H61A 110.2(9) no . . .
H61 C5K H61A 108.5(14) no . . .
H61 C5K C6K 110.2(9) no . . .
H61A C5K C6K 110.2(9) no . . .
C5K C6K H62 109.5(9) no . . .
C5K C6K H62A 109.5(9) no . . .
C5K C6K H62B 109.5(8) no . . .
H62 C6K H62A 109.5(8) no . . .
H62 C6K H62B 109.5(8) no . . .
H62A C6K H62B 109.5(9) no . . .
H63 C1L H63A 109.5(19) no . . .
H63 C1L H63B 109.5(16) no . . .
H63 C1L C2L 109.5(16) no . . .
H63A C1L H63B 109.5(19) no . . .
H63A C1L C2L 109.5(13) no . . .
H63B C1L C2L 109.5(16) no . . .
C1L C2L H64 106.8(11) no . . .
C1L C2L H64A 106.8(9) no . . .
H64 C2L H64A 106.6(9) no . . .
H64 C2L C3L 106.8(7) no . . .
H64A C2L C3L 106.8(9) no . . .
C2L C3L H65 110.7(10) no . . .
C2L C3L H65A 110.7(10) no . . .
H65 C3L H65A 108.8(11) no . . .
H65 C3L C4L 110.7(10) no . . .
H65A C3L C4L 110.7(10) no . . .
C3L C4L H66 112.6(9) no . . .
C3L C4L H66A 112.6(9) no . . .
H66 C4L H66A 110.1(8) no . . .
H66 C4L C5L 112.6(8) no . . .
H66A C4L C5L 112.6(8) no . . .
C4L C5L H67 110.9(7) no . . .
C4L C5L H67A 110.9(7) no . . .
H67 C5L H67A 108.9(6) no . . .
H67 C5L C6L 110.9(8) no . . .
H67A C5L C6L 110.9(8) no . . .
C5L C6L H68 109.5(11) no . . .
C5L C6L H68A 109.5(11) no . . .
C5L C6L H68B 109.5(10) no . . .
H68 C6L H68A 109.4(12) no . . .
H68 C6L H68B 109.5(13) no . . .
H68A C6L H68B 109.5(14) no . . .
H77 C1M H78 109(3) no . . .
H77 C1M H79 109(3) no . . .
H77 C1M C2M 109(2) no . . .
H78 C1M H79 109(3) no . . .
H78 C1M C2M 109(3) no . . .
H79 C1M C2M 109(2) no . . .
C1M C2M H80 106(2) no . . .
C1M C2M H81 106(2) no . . .
H80 C2M H81 106(2) no . . .
H80 C2M C3M 106.0(18) no . . .
H81 C2M C3M 106.0(19) no . . .
C2M C3M H82 103.5(17) no . . .
C2M C3M H83 103.5(14) no . . .
H82 C3M H83 105.3(17) no . . .
H82 C3M C4M 103.5(15) no . . .
H83 C3M C4M 103.5(16) no . . .
C3M C4M H84 104(2) no . . .
C3M C4M H85 104.1(17) no . . .
H84 C4M H85 106(2) no . . .
H84 C4M C5M 104.1(17) no . . .
H85 C4M C5M 104(2) no . . .
C4M C5M H86 107.7(17) no . . .
C4M C5M H87 107.7(16) no . . .
H86 C5M H87 107.1(16) no . . .
H86 C5M C6M 107.7(17) no . . .
H87 C5M C6M 107.7(17) no . . .
C5M C6M H88 109(2) no . . .
C5M C6M H89 109(3) no . . .
C5M C6M H90 109(2) no . . .
H88 C6M H89 109(3) no . . .
H88 C6M H90 109(3) no . . .
H89 C6M H90 109(3) no . . .
H75 C1A Cl1A 106.6(6) no . . .
H75 C1A Cl2A 106.6(6) no . . .
H75 C1A Cl3A 106.6(6) no . . .
H76 C1B Cl1B 122(3) no . . .
H76 C1B Cl2B 122(2) no . . .
H76 C1B Cl3B 122(3) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C6 C5 0.7(3) no . . . .
C2 C1 C6 C9 -179.19(15) no . . . .
C6 C1 C2 C3 0.6(3) no . . . .
C6 C1 C2 C55 -174.44(15) no . . . .
C1 C2 C3 C4 -2.3(3) no . . . .
C1 C2 C55 C50 48.3(2) no . . . .
C1 C2 C55 C54 -136.10(18) no . . . .
C3 C2 C55 C50 -126.68(17) no . . . .
C3 C2 C55 C54 48.9(2) no . . . .
C55 C2 C3 C4 172.81(15) no . . . .
C2 C3 C4 C5 2.7(3) no . . . .
C2 C3 C4 C7 -173.85(14) no . . . .
C3 C4 C5 C6 -1.4(3) no . . . .
C7 C4 C5 C6 175.14(16) no . . . .
C4 C5 C6 C1 -0.2(3) no . . . .
C4 C5 C6 C9 179.64(15) no . . . .
C1 C6 C9 C8 39.9(3) no . . . .
C1 C6 C9 C10 -141.43(18) no . . . .
C5 C6 C9 C8 -139.95(18) no . . . .
C5 C6 C9 C10 38.7(3) no . . . .
C9 C8 C13 C12 0.2(3) no . . . .
C9 C8 C13 C16 -179.16(16) no . . . .
C13 C8 C9 C6 176.17(16) no . . . .
C13 C8 C9 C10 -2.5(3) no . . . .
C6 C9 C10 C11 -175.91(16) no . . . .
C8 C9 C10 C11 2.8(3) no . . . .
C9 C10 C11 C12 -0.8(3) no . . . .
C9 C10 C11 C14 179.58(17) no . . . .
C10 C11 C12 C13 -1.6(3) no . . . .
C14 C11 C12 C13 178.04(18) no . . . .
C11 C12 C13 C8 1.9(3) no . . . .
C11 C12 C13 C16 -178.74(17) no . . . .
C8 C13 C16 C15 -48.1(3) no . . . .
C8 C13 C16 C17 130.11(19) no . . . .
C12 C13 C16 C15 132.5(2) no . . . .
C12 C13 C16 C17 -49.3(3) no . . . .
C16 C15 C20 C19 -1.5(3) no . . . .
C16 C15 C20 C23 178.80(17) no . . . .
C20 C15 C16 C13 178.62(17) no . . . .
C20 C15 C16 C17 0.3(3) no . . . .
C13 C16 C17 C18 -176.98(17) no . . . .
C15 C16 C17 C18 1.3(3) no . . . .
C16 C17 C18 C19 -1.7(3) no . . . .
C16 C17 C18 C21 176.85(17) no . . . .
C17 C18 C19 C20 0.5(3) no . . . .
C21 C18 C19 C20 -178.05(18) no . . . .
C18 C19 C20 C15 1.0(3) no . . . .
C18 C19 C20 C23 -179.25(17) no . . . .
C15 C20 C23 C22 -37.8(3) no . . . .
C15 C20 C23 C24 145.07(18) no . . . .
C19 C20 C23 C22 142.50(18) no . . . .
C19 C20 C23 C24 -34.7(3) no . . . .
C23 C22 C27 C26 -1.8(3) no . . . .
C23 C22 C27 C30 173.83(16) no . . . .
C27 C22 C23 C20 -176.50(16) no . . . .
C27 C22 C23 C24 0.7(3) no . . . .
C20 C23 C24 C25 176.88(16) no . . . .
C22 C23 C24 C25 -0.3(3) no . . . .
C23 C24 C25 C26 1.1(3) no . . . .
C23 C24 C25 C28 -175.83(16) no . . . .
C24 C25 C26 C27 -2.2(3) no . . . .
C28 C25 C26 C27 174.70(18) no . . . .
C25 C26 C27 C22 2.5(3) no . . . .
C25 C26 C27 C30 -173.12(17) no . . . .
C22 C27 C30 C29 45.7(3) no . . . .
C22 C27 C30 C31 -133.0(2) no . . . .
C26 C27 C30 C29 -138.8(2) no . . . .
C26 C27 C30 C31 42.6(3) no . . . .
C30 C29 C34 C33 0.9(3) no . . . .
C30 C29 C34 C37 -177.76(18) no . . . .
C34 C29 C30 C27 -179.99(18) no . . . .
C34 C29 C30 C31 -1.3(3) no . . . .
C27 C30 C31 C32 179.40(17) no . . . .
C29 C30 C31 C32 0.7(3) no . . . .
C30 C31 C32 C33 0.4(3) no . . . .
C30 C31 C32 C35 -179.76(18) no . . . .
C31 C32 C33 C34 -0.8(3) no . . . .
C35 C32 C33 C34 179.3(2) no . . . .
C32 C33 C34 C29 0.2(3) no . . . .
C32 C33 C34 C37 178.86(19) no . . . .
C29 C34 C37 C36 42.8(3) no . . . .
C29 C34 C37 C38 -139.3(2) no . . . .
C33 C34 C37 C36 -135.8(2) no . . . .
C33 C34 C37 C38 42.1(3) no . . . .
C37 C36 C41 C40 0.7(3) no . . . .
C37 C36 C41 C44 -177.80(19) no . . . .
C41 C36 C37 C34 177.06(19) no . . . .
C41 C36 C37 C38 -0.9(3) no . . . .
C34 C37 C38 C39 -177.71(19) no . . . .
C36 C37 C38 C39 0.3(3) no . . . .
C37 C38 C39 C40 0.6(3) no . . . .
C37 C38 C39 C42 -179.15(19) no . . . .
C38 C39 C40 C41 -0.9(3) no . . . .
C42 C39 C40 C41 178.89(19) no . . . .
C39 C40 C41 C36 0.2(3) no . . . .
C39 C40 C41 C44 178.74(19) no . . . .
C36 C41 C44 C43 -40.8(3) no . . . .
C36 C41 C44 C45 138.8(2) no . . . .
C40 C41 C44 C43 140.7(2) no . . . .
C40 C41 C44 C45 -39.7(3) no . . . .
C44 C43 C48 C47 -0.6(3) no . . . .
C44 C43 C48 C51 176.84(18) no . . . .
C48 C43 C44 C41 179.23(18) no . . . .
C48 C43 C44 C45 -0.4(3) no . . . .
C41 C44 C45 C46 -178.79(19) no . . . .
C43 C44 C45 C46 0.8(3) no . . . .
C44 C45 C46 C47 -0.3(3) no . . . .
C44 C45 C46 C49 -179.51(19) no . . . .
C45 C46 C47 C48 -0.7(3) no . . . .
C49 C46 C47 C48 178.5(2) no . . . .
C46 C47 C48 C43 1.2(3) no . . . .
C46 C47 C48 C51 -176.30(18) no . . . .
C43 C48 C51 C50 -44.5(3) no . . . .
C43 C48 C51 C52 139.24(19) no . . . .
C47 C48 C51 C50 132.89(19) no . . . .
C47 C48 C51 C52 -43.3(3) no . . . .
C51 C50 C55 C2 173.91(15) no . . . .
C51 C50 C55 C54 -1.8(3) no . . . .
C55 C50 C51 C48 -174.06(15) no . . . .
C55 C50 C51 C52 2.3(3) no . . . .
C48 C51 C52 C53 175.83(16) no . . . .
C50 C51 C52 C53 -0.4(3) no . . . .
C51 C52 C53 C54 -1.8(3) no . . . .
C51 C52 C53 C56 178.29(16) no . . . .
C52 C53 C54 C55 2.3(3) no . . . .
C56 C53 C54 C55 -177.80(17) no . . . .
C53 C54 C55 C2 -176.14(16) no . . . .
C53 C54 C55 C50 -0.5(3) no . . . .
C1K C2K C3K C4K 178.5(5) no . . . .
C2K C3K C4K C5K -165.5(5) no . . . .
C3K C4K C5K C6K -124.3(7) no . . . .
C1L C2L C3L C4L 47.5(14) no . . . .
C2L C3L C4L C5L -164.0(8) no . . . .
C3L C4L C5L C6L -170.8(7) no . . . .
C1M C2M C3M C4M -122(2) no . . . .
C2M C3M C4M C5M 167(2) no . . . .
C3M C4M C5M C6M 95(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 2.795(3) no . .
C1 C8 3.058(3) no . .
C1 C50 3.063(3) no . .
C2 C5 2.780(3) no . .
C3 C6 2.793(3) no . .
C3 C50 3.597(3) no . .
C3 C54 3.072(3) no . .
C5 C10 2.995(3) no . .
C8 C11 2.790(3) no . .
C8 C15 3.053(3) no . .
C9 C12 2.796(3) no . .
C10 C13 2.789(3) no . .
C12 C17 3.093(3) no . .
C15 C18 2.793(3) no . .
C15 C22 3.038(3) no . .
C16 C19 2.787(3) no . .
C17 C20 2.795(3) no . .
C19 C24 2.984(3) no . .
C22 C25 2.799(3) no . .
C22 C29 3.085(3) no . .
C23 C26 2.790(3) no . .
C24 C27 2.784(3) no . .
C26 C31 3.000(3) no . .
C29 C32 2.801(3) no . .
C29 C36 3.041(3) no . .
C30 C33 2.785(3) no . .
C31 C34 2.781(3) no . .
C33 C38 3.025(3) no . .
C36 C39 2.800(3) no . .
C36 C43 3.052(3) no . .
C37 C40 2.781(3) no . .
C38 C41 2.784(3) no . .
C40 C45 2.991(3) no . .
C43 C46 2.797(3) no . .
C43 C50 3.046(3) no . .
C44 C47 2.790(3) no . .
C45 C48 2.784(3) no . .
C47 C52 3.048(3) no . .
C50 C53 2.797(3) no . .
C51 C54 2.795(3) no . .
C52 C55 2.788(3) no . .
C3K C6K 3.586(11) no . .
C1L C4L 3.04(2) no . .
C3 C17 3.433(3) no . 6_456
C3 C28 3.591(3) no . 2_755
C7 C15 3.514(3) no . 6_456
C7 C20 3.491(3) no . 6_456
C8 Cl2A 3.318(3) no . 1_655
C9 Cl2A 3.484(3) no . 1_655
C13 C4M 3.58(3) no . 1_655
C13 Cl2A 3.444(4) no . 1_655
C15 C7 3.514(3) no . 6_556
C17 C3 3.433(3) no . 6_556
C20 C7 3.491(3) no . 6_556
C26 C49 3.397(3) no . 1_655
C26 C6K 3.575(8) no . 2_745
C27 C49 3.550(3) no . 1_655
C28 C3 3.591(3) no . 2_745
C29 C1B 3.45(3) no . 2_645
C30 C1B 3.44(3) no . 2_645
C31 Cl1A 3.600(3) no . 2_645
C36 C2M 3.46(2) no . 2_645
C36 Cl1A 3.544(3) no . 1_655
C40 Cl1A 3.521(3) no . 1_655
C41 Cl1A 3.418(3) no . 1_655
C43 C6K 3.590(8) no . .
C44 C6K 3.576(8) no . .
C49 C26 3.397(3) no . 1_455
C49 C27 3.550(3) no . 1_455
C6K C26 3.575(8) no . 2_755
C6K C43 3.590(8) no . .
C6K C44 3.576(8) no . .
C6K Cl1A 2.761(10) no . 1_655
C6L Cl3B 2.69(3) no . 8_556
C2M C36 3.46(2) no . 2_655
C4M C13 3.58(3) no . 1_455
Cl1A C31 3.600(3) no . 2_655
Cl1A C36 3.544(3) no . 1_455
Cl1A C40 3.521(3) no . 1_455
Cl1A C41 3.418(3) no . 1_455
Cl1A C6K 2.761(10) no . 1_455
Cl2A C8 3.318(3) no . 1_455
Cl2A C9 3.484(3) no . 1_455
Cl2A C13 3.444(4) no . 1_455
C1B C29 3.45(3) no . 2_655
C1B C30 3.44(3) no . 2_655
Cl3B C6L 2.69(3) no . 8_456
C1 H3 3.266(2) no . .
C1 H5 3.256(2) no . .
C1 H8 2.8114(19) no . .
C1 H50 2.827(2) no . .
H1 C3 3.2663(18) no . .
H1 C5 3.258(2) no . .
H1 C8 2.8350(19) no . .
H1 H8 2.43016(17) no . .
H1 C9 2.684(2) no . .
H1 C50 2.8971(19) no . .
H1 H50 2.55739(13) no . .
H1 C55 2.6780(19) no . .
C2 H50 2.6425(17) no . .
C2 H54 2.6763(18) no . .
C3 H5 3.2502(19) no . .
C3 H7 2.5883(18) no . .
C3 H7A 3.2276(18) no . .
C3 H7B 3.0476(19) no . .
C3 H54 2.9001(19) no . .
H3 C5 3.252(2) no . .
H3 C7 2.682(2) no . .
H3 H7 2.38725(13) no . .
H3 H7A 3.45401(19) no . .
H3 H7B 3.2077(2) no . .
H3 C54 2.837(2) no . .
H3 H54 2.55222(17) no . .
H3 C55 2.643(2) no . .
C5 H7 3.300(2) no . .
C5 H7A 2.681(2) no . .
C5 H7B 2.8467(19) no . .
C5 H10 2.761(2) no . .
H5 C7 2.656(2) no . .
H5 H7 3.5691(2) no . .
H5 H7A 2.54424(13) no . .
H5 H7B 2.8676(2) no . .
H5 C9 2.639(2) no . .
H5 C10 2.732(2) no . .
H5 H10 2.36765(13) no . .
C6 H8 2.6735(19) no . .
C6 H10 2.656(2) no . .
C8 H10 3.260(2) no . .
C8 H12 3.2621(19) no . .
C8 H15 2.8505(19) no . .
H8 C10 3.261(2) no . .
H8 C12 3.261(2) no . .
H8 C15 2.841(2) no . .
H8 H15 2.54119(11) no . .
H8 C16 2.6499(19) no . .
C10 H12 3.262(2) no . .
C10 H14 3.055(2) no . .
C10 H14A 2.569(2) no . .
C10 H14B 3.211(2) no . .
H10 C12 3.262(2) no . .
H10 C14 2.663(2) no . .
H10 H14 3.18748(14) no . .
H10 H14A 2.36049(12) no . .
H10 H14B 3.4379(2) no . .
C12 H14 2.866(2) no . .
C12 H14A 3.311(2) no . .
C12 H14B 2.694(2) no . .
C12 H17 2.888(2) no . .
H12 C14 2.681(2) no . .
H12 H14 2.88744(13) no . .
H12 H14A 3.59341(19) no . .
H12 H14B 2.57688(16) no . .
H12 C16 2.668(2) no . .
H12 C17 2.894(2) no . .
H12 H17 2.57360(11) no . .
C13 H15 2.648(2) no . .
C13 H17 2.673(2) no . .
C15 H17 3.262(2) no . .
C15 H19 3.261(2) no . .
C15 H22 2.786(2) no . .
H15 C17 3.262(2) no . .
H15 C19 3.262(2) no . .
H15 C22 2.800(2) no . .
H15 H22 2.38381(12) no . .
H15 C23 2.675(2) no . .
C17 H19 3.254(2) no . .
C17 H21 2.857(2) no . .
C17 H21A 3.313(2) no . .
C17 H21B 2.707(2) no . .
H17 C19 3.256(2) no . .
H17 C21 2.683(2) no . .
H17 H21 2.87670(14) no . .
H17 H21A 3.5972(2) no . .
H17 H21B 2.59356(19) no . .
C19 H21 3.058(2) no . .
C19 H21A 2.565(2) no . .
C19 H21B 3.207(2) no . .
C19 H24 2.726(2) no . .
H19 C21 2.658(3) no . .
H19 H21 3.19865(15) no . .
H19 H21A 2.34887(11) no . .
H19 H21B 3.4221(2) no . .
H19 C23 2.651(2) no . .
H19 C24 2.710(2) no . .
H19 H24 2.29520(14) no . .
C20 H22 2.675(2) no . .
C20 H24 2.653(2) no . .
C22 H24 3.264(2) no . .
C22 H26 3.264(2) no . .
C22 H29 2.884(2) no . .
H22 C24 3.268(2) no . .
H22 C26 3.266(2) no . .
H22 C29 2.859(2) no . .
H22 H29 2.51518(13) no . .
H22 C30 2.680(2) no . .
C24 H26 3.247(2) no . .
C24 H28 2.609(2) no . .
C24 H28A 3.261(2) no . .
C24 H28B 2.957(2) no . .
H24 C26 3.247(2) no . .
H24 C28 2.660(2) no . .
H24 H28 2.42366(17) no . .
H24 H28A 3.5104(2) no . .
H24 H28B 3.05011(16) no . .
C26 H28 3.276(2) no . .
C26 H28A 2.630(2) no . .
C26 H28B 2.936(2) no . .
C26 H31 2.752(2) no . .
H26 C28 2.668(3) no . .
H26 H28 3.5343(2) no . .
H26 H28A 2.45695(12) no . .
H26 H28B 3.02164(18) no . .
H26 C30 2.641(2) no . .
H26 C31 2.793(2) no . .
H26 H31 2.44676(16) no . .
C27 H29 2.681(2) no . .
C27 H31 2.632(2) no . .
C29 H31 3.257(2) no . .
C29 H33 3.263(2) no . .
C29 H36 2.802(2) no . .
H29 C31 3.261(2) no . .
H29 C33 3.266(2) no . .
H29 C36 2.832(2) no . .
H29 H36 2.46056(17) no . .
H29 C37 2.675(2) no . .
C31 H33 3.247(2) no . .
C31 H35 3.313(2) no . .
C31 H35A 2.743(2) no . .
C31 H35B 2.791(2) no . .
H31 C33 3.246(2) no . .
H31 C35 2.663(3) no . .
H31 H35 3.5934(2) no . .
H31 H35A 2.66618(19) no . .
H31 H35B 2.74705(14) no . .
C33 H35 2.573(2) no . .
C33 H35A 3.169(2) no . .
C33 H35B 3.126(2) no . .
C33 H38 2.803(2) no . .
H33 C35 2.677(3) no . .
H33 H35 2.36012(12) no . .
H33 H35A 3.3742(2) no . .
H33 H35B 3.30007(18) no . .
H33 C37 2.643(2) no . .
H33 C38 2.780(2) no . .
H33 H38 2.43215(13) no . .
C34 H36 2.656(2) no . .
C34 H38 2.659(2) no . .
C36 H38 3.262(2) no . .
C36 H40 3.261(2) no . .
C36 H43 2.834(2) no . .
H36 C38 3.265(2) no . .
H36 C40 3.264(2) no . .
H36 C43 2.816(2) no . .
H36 H43 2.44886(11) no . .
H36 C44 2.666(2) no . .
C38 H40 3.246(2) no . .
C38 H42 3.158(2) no . .
C38 H42A 2.578(2) no . .
C38 H42B 3.143(2) no . .
H38 C40 3.246(2) no . .
H38 C42 2.682(3) no . .
H38 H42 3.35679(18) no . .
H38 H42A 2.36553(10) no . .
H38 H42B 3.3276(2) no . .
C40 H42 2.752(2) no . .
C40 H42A 3.311(2) no . .
C40 H42B 2.772(2) no . .
C40 H45 2.729(2) no . .
H40 C42 2.657(3) no . .
H40 H42 2.68626(12) no . .
H40 H42A 3.58950(18) no . .
H40 H42B 2.71084(18) no . .
H40 C44 2.648(2) no . .
H40 C45 2.747(2) no . .
H40 H45 2.34587(10) no . .
C41 H43 2.683(2) no . .
C41 H45 2.631(2) no . .
C43 H45 3.258(2) no . .
C43 H47 3.264(2) no . .
C43 H50 2.799(2) no . .
H43 C45 3.261(2) no . .
H43 C47 3.265(2) no . .
H43 C50 2.846(2) no . .
H43 H50 2.46763(12) no . .
H43 C51 2.673(2) no . .
C45 H47 3.251(2) no . .
C45 H49 3.093(2) no . .
C45 H49A 3.179(2) no . .
C45 H49B 2.560(2) no . .
H45 C47 3.250(2) no . .
H45 C49 2.663(2) no . .
H45 H49 3.25108(16) no . .
H45 H49A 3.3910(2) no . .
H45 H49B 2.34530(17) no . .
C47 H49 2.818(2) no . .
C47 H49A 2.711(2) no . .
C47 H49B 3.306(2) no . .
C47 H52 2.847(2) no . .
H47 C49 2.666(3) no . .
H47 H49 2.79645(13) no . .
H47 H49A 2.62556(14) no . .
H47 H49B 3.5917(2) no . .
H47 C51 2.6500(19) no . .
H47 C52 2.802(2) no . .
H47 H52 2.47636(12) no . .
C48 H50 2.650(2) no . .
C48 H52 2.675(2) no . .
C50 H52 3.261(2) no . .
C50 H54 3.265(2) no . .
H50 C52 3.263(2) no . .
H50 C54 3.265(2) no . .
C52 H54 3.259(2) no . .
C52 H56 3.192(2) no . .
C52 H56A 2.577(2) no . .
C52 H56B 3.104(2) no . .
H52 C54 3.259(2) no . .
H52 C56 2.682(2) no . .
H52 H56 3.4040(2) no . .
H52 H56A 2.36835(15) no . .
H52 H56B 3.2750(2) no . .
C54 H56 2.711(2) no . .
C54 H56A 3.309(2) no . .
C54 H56B 2.814(2) no . .
H54 C56 2.663(2) no . .
H54 H56 2.60842(13) no . .
H54 H56A 3.5884(2) no . .
H54 H56B 2.80334(19) no . .
C1K H59 2.748(8) no . .
C1K H59A 2.727(8) no . .
H57 H58 2.40217(14) no . .
H57 H58A 2.85247(19) no . .
H57 C3K 2.719(6) no . .
H57 H59 2.53678(17) no . .
H57 H59A 2.93864(13) no . .
H57A H58 2.85061(13) no . .
H57A H58A 2.32644(13) no . .
H57A C3K 2.815(6) no . .
H57A H59 3.1173(2) no . .
H57A H59A 2.61881(18) no . .
H57B H58 2.31013(13) no . .
H57B H58A 2.38417(11) no . .
H57B C3K 3.393(7) no . .
C2K H60 2.923(7) no . .
C2K H60A 2.729(7) no . .
H58 H59 2.36818(10) no . .
H58 H59A 2.86294(17) no . .
H58 C4K 2.814(10) no . .
H58 H60 2.78927(19) no . .
H58 H60A 2.96646(13) no . .
H58A H59 2.86304(15) no . .
H58A H59A 2.38569(10) no . .
H58A C4K 2.794(9) no . .
H58A H60 3.2393(2) no . .
H58A H60A 2.55679(17) no . .
C3K H61 2.494(7) no . .
C3K H61A 3.164(7) no . .
C3K H62A 3.473(6) no . .
H59 H60 2.28871(12) no . .
H59 H60A 2.84907(19) no . .
H59 C5K 2.800(12) no . .
H59 H61 2.58126(13) no . .
H59 C6K 3.550(9) no . .
H59 H62A 3.1937(2) no . .
H59A H60 2.84491(13) no . .
H59A H60A 2.45401(14) no . .
H59A C5K 2.577(10) no . .
H59A H61 2.27268(17) no . .
H59A H61A 3.02765(17) no . .
C4K H62 3.349(9) no . .
C4K H62A 2.613(9) no . .
C4K H62B 2.691(9) no . .
H60 H61 2.76229(15) no . .
H60 H61A 2.79707(18) no . .
H60 C6K 2.424(9) no . .
H60 H62 3.39038(19) no . .
H60 H62A 2.29979(14) no . .
H60 H62B 2.46081(16) no . .
H60A H61 2.80093(13) no . .
H60A H61A 2.26584(11) no . .
H60A C6K 3.106(9) no . .
H60A H62A 3.41724(19) no . .
H60A H62B 3.0745(2) no . .
H61 H62 2.32408(16) no . .
H61 H62A 2.37942(13) no . .
H61 H62B 2.84536(12) no . .
H61A H62 2.37800(13) no . .
H61A H62A 2.84580(14) no . .
H61A H62B 2.32560(12) no . .
C1L H65 3.057(17) no . .
C1L H65A 3.531(17) no . .
C1L H66 2.60(2) no . .
C1L H66A 3.47(2) no . .
H63 H64 2.37931(17) no . .
H63 H64A 2.30689(11) no . .
H63 C3L 3.520(12) no . .
H63 H66 3.4831(2) no . .
H63A H64 2.33970(11) no . .
H63A H64A 2.85796(19) no . .
H63A C3L 2.999(13) no . .
H63A H65 3.00634(19) no . .
H63A C4L 3.409(9) no . .
H63A H66 2.89815(17) no . .
H63B H64 2.86192(14) no . .
H63B H64A 2.41569(11) no . .
H63B C3L 2.916(12) no . .
H63B H65 3.3443(3) no . .
H63B C4L 2.684(8) no . .
H63B H66 2.03728(11) no . .
H63B H66A 3.02661(13) no . .
C2L H66 2.622(10) no . .
C2L H66A 2.868(10) no . .
H64 H65 2.34180(11) no . .
H64 H65A 2.44540(12) no . .
H64 C4L 3.354(9) no . .
H64 H66 3.5156(2) no . .
H64A H65 2.87788(14) no . .
H64A H65A 2.30769(15) no . .
H64A C4L 2.768(9) no . .
H64A H66 2.99109(16) no . .
H64A H66A 2.78028(19) no . .
C3L H67 2.470(12) no . .
C3L H67A 2.299(10) no . .
H65 H66 2.56399(14) no . .
H65 H66A 2.94544(12) no . .
H65 C5L 2.308(7) no . .
H65 H67 2.14183(14) no . .
H65 H67A 2.37065(13) no . .
H65A H66 2.95177(13) no . .
H65A H66A 2.40659(13) no . .
H65A C5L 2.566(7) no . .
H65A H67 2.97843(15) no . .
H65A H67A 2.23687(13) no . .
C4L H68 3.125(9) no . .
C4L H68A 2.767(9) no . .
C4L H68B 2.312(9) no . .
H66 H67 2.28191(15) no . .
H66 H67A 2.8295(2) no . .
H66 C6L 2.629(13) no . .
H66 H68 3.31630(17) no . .
H66 H68A 3.26620(15) no . .
H66 H68B 2.29149(15) no . .
H66A H67 2.83265(15) no . .
H66A H67A 2.37913(16) no . .
H66A C6L 2.479(13) no . .
H66A H68 3.42319(15) no . .
H66A H68A 2.60445(14) no . .
H66A H68B 2.37241(13) no . .
H67 H68 2.24975(15) no . .
H67 H68A 2.83195(14) no . .
H67 H68B 2.56555(12) no . .
H67A H68 2.57287(14) no . .
H67A H68A 2.24580(13) no . .
H67A H68B 2.82853(15) no . .
C1M H82 3.25(3) no . .
C1M H83 2.68(3) no . .
H77 H80 2.79081(13) no . .
H77 H81 2.20472(12) no . .
H77 C3M 3.172(15) no . .
H77 H82 3.4271(3) no . .
H77 H83 3.0410(2) no . .
H78 H80 2.17971(16) no . .
H78 H81 2.49670(13) no . .
H78 C3M 3.473(16) no . .
H78 H83 3.5438(2) no . .
H79 H80 2.54073(13) no . .
H79 H81 2.81096(12) no . .
H79 C3M 2.831(15) no . .
H79 H82 3.4910(2) no . .
H79 H83 2.47568(17) no . .
C2M H84 3.13(2) no . .
C2M H85 3.01(2) no . .
H80 H82 2.65784(11) no . .
H80 H83 2.67133(17) no . .
H80 C4M 2.94(2) no . .
H80 H84 3.0295(2) no . .
H80 H85 2.81060(15) no . .
H81 H82 2.06092(11) no . .
H81 H83 2.64220(13) no . .
H81 C4M 3.41(2) no . .
H81 H84 3.4400(2) no . .
C3M H86 3.554(16) no . .
C3M H87 2.990(17) no . .
H82 H84 2.25097(10) no . .
H82 H85 2.80508(17) no . .
H82 C5M 3.110(17) no . .
H82 H87 3.20820(14) no . .
H82 H88 3.5034(2) no . .
H83 H84 2.80425(15) no . .
H83 H85 2.41313(10) no . .
H83 C5M 2.979(17) no . .
H83 H87 2.76044(18) no . .
C4M H88 3.04(2) no . .
C4M H89 3.47(2) no . .
C4M H90 2.77(2) no . .
H84 H86 2.52025(11) no . .
H84 H87 2.80688(18) no . .
H84 C6M 2.65(3) no . .
H84 H88 3.05515(14) no . .
H84 H89 3.49370(19) no . .
H84 H90 2.38177(15) no . .
H85 H86 2.13310(12) no . .
H85 H87 2.55050(14) no . .
H85 C6M 3.36(3) no . .
H85 H90 3.4289(2) no . .
H86 H88 2.84322(18) no . .
H86 H89 2.25595(11) no . .
H86 H90 2.50207(13) no . .
H87 H88 2.27646(12) no . .
H87 H89 2.47323(17) no . .
H87 H90 2.85225(13) no . .
C1 H14B 3.546(2) no . 2_745
C1 H21 3.297(2) no . 6_456
C1 H28 3.502(2) no . 2_755
C1 H28A 3.082(2) no . 2_755
C1 H86 3.026(2) no . 1_655
H1 C14 3.391(2) no . 2_745
H1 H14A 3.23004(16) no . 2_745
H1 H14B 2.72867(18) no . 2_745
H1 H28A 3.39037(17) no . 2_755
H1 H56B 3.44800(17) no . 5_756
H1 C5M 3.328(17) no . 1_655
H1 H86 2.38764(16) no . 1_655
H1 H87 3.5009(2) no . 1_655
H1 Cl1B 3.388(15) no . 1_655
C2 H21A 3.5657(19) no . 1_455
C2 H28 3.2069(19) no . 2_755
C2 H28A 3.0795(18) no . 2_755
C2 H56B 3.4535(19) no . 5_756
C3 H17 3.5120(18) no . 6_456
C3 H21A 3.2998(18) no . 1_455
C3 H28 2.8619(18) no . 2_755
C3 H28A 3.4355(17) no . 2_755
H3 C8 3.1562(18) no . 6_456
H3 H8 2.88768(16) no . 6_456
H3 C13 3.354(2) no . 6_456
H3 C16 3.290(2) no . 6_456
H3 C17 3.413(2) no . 6_456
H3 H17 3.49131(15) no . 6_456
H3 C21 3.145(2) no . 1_455
H3 H21 2.8695(2) no . 1_455
H3 H21A 2.82247(14) no . 1_455
H3 H21B 3.22667(16) no . 1_455
H3 H28 3.24653(17) no . 2_755
C4 H28 2.8106(17) no . 2_755
C5 H7A 3.488(2) no . 5_766
C5 H7B 3.531(2) no . 5_766
C5 H21 3.310(2) no . 6_456
C5 H28 3.147(2) no . 2_755
H5 C7 3.090(2) no . 5_766
H5 H7 3.5952(2) no . 5_766
H5 H7A 2.71207(18) no . 5_766
H5 H7B 2.61179(16) no . 5_766
H5 H56 3.3020(2) no . 6_556
C6 H21 3.0866(18) no . 6_456
C6 H28 3.4935(19) no . 2_755
C6 H28A 3.4384(18) no . 2_755
C6 H86 3.4498(18) no . 1_655
C7 H5 3.090(2) no . 5_766
C7 H10 3.580(2) no . 5_766
C7 H28 3.381(2) no . 2_755
C7 H56 3.515(2) no . 2_655
C7 H56A 3.313(2) no . 2_655
H7 H5 3.5952(2) no . 5_766
H7 C8 3.504(2) no . 6_456
H7 H8 2.72400(12) no . 6_456
H7 H10 3.47397(18) no . 5_766
H7 H14A 3.26728(16) no . 5_766
H7 C15 2.988(2) no . 6_456
H7 H15 3.1017(2) no . 6_456
H7 C16 3.316(2) no . 6_456
H7 C20 3.323(2) no . 6_456
H7 C56 3.553(2) no . 2_655
H7 H56 3.24649(17) no . 2_655
H7 H56A 3.00375(16) no . 2_655
H7A C5 3.488(2) no . 5_766
H7A H5 2.71207(18) no . 5_766
H7A H7A 3.35840(15) no . 5_766
H7A H7B 3.15192(15) no . 5_766
H7A H10 3.16132(13) no . 5_766
H7A C15 3.275(2) no . 6_456
H7A C19 3.168(2) no . 6_456
H7A H19 3.44772(18) no . 6_456
H7A C20 2.894(2) no . 6_456
H7A C23 3.231(2) no . 6_456
H7A C24 3.186(2) no . 6_456
H7A H24 2.80651(13) no . 6_456
H7B C5 3.531(2) no . 5_766
H7B H5 2.61179(16) no . 5_766
H7B H7A 3.15192(15) no . 5_766
H7B H10 3.52622(18) no . 5_766
H7B H24 2.97888(18) no . 2_755
H7B H28 2.98071(17) no . 2_755
H7B C56 3.280(2) no . 2_655
H7B H56 2.93703(19) no . 2_655
H7B H56A 2.7443(2) no . 2_655
C8 H3 3.1562(18) no . 6_556
C8 H7 3.504(2) no . 6_556
C8 H21 3.5846(18) no . 6_456
C8 H54 3.5326(18) no . 6_556
C8 H85 2.6982(17) no . 1_655
C8 H86 3.2637(18) no . 1_655
H8 H3 2.88768(16) no . 6_556
H8 H7 2.72400(12) no . 6_556
H8 H14A 3.3095(2) no . 2_745
H8 H21 3.2096(2) no . 6_456
H8 H85 3.1435(2) no . 1_655
H8 H86 3.26429(18) no . 1_655
C9 H21 3.592(2) no . 6_456
C9 H56 3.515(2) no . 6_556
C9 H85 3.014(2) no . 1_655
C9 H86 3.250(2) no . 1_655
C10 H56 2.911(2) no . 6_556
C10 H85 3.182(2) no . 1_655
H10 C7 3.580(2) no . 5_766
H10 H7 3.47397(18) no . 5_766
H10 H7A 3.16132(13) no . 5_766
H10 H7B 3.52622(18) no . 5_766
H10 C22 3.491(2) no . 2_755
H10 C23 3.321(2) no . 2_755
H10 C24 3.262(2) no . 2_755
H10 C25 3.402(2) no . 2_755
H10 C26 3.549(2) no . 2_755
H10 H56 3.06388(15) no . 6_556
C11 H56 2.911(2) no . 6_556
C11 H85 3.135(2) no . 1_655
C12 H54 3.288(2) no . 6_556
C12 H56 3.521(2) no . 6_556
C12 H57B 3.163(2) no . 1_655
C12 H80 3.101(2) no . 1_655
C12 H85 2.872(2) no . 1_655
H12 H43 3.31262(16) no . 2_755
H12 C51 3.358(2) no . 2_755
H12 C52 3.451(2) no . 2_755
H12 H52 3.5520(2) no . 2_755
H12 H54 3.5530(2) no . 6_556
H12 C1K 3.383(8) no . 1_655
H12 H57 2.97631(16) no . 1_655
H12 H57B 2.89911(15) no . 1_655
H12 H78 3.45344(16) no . 1_655
H12 C2M 3.59(3) no . 1_655
H12 H80 2.78853(19) no . 1_655
H12 H85 3.41533(16) no . 1_655
C13 H3 3.354(2) no . 6_556
C13 H54 3.196(2) no . 6_556
C13 H57B 3.269(2) no . 1_655
C13 H85 2.631(2) no . 1_655
C14 H1 3.391(2) no . 2_755
C14 H29 3.403(3) no . 2_755
C14 H43 3.255(2) no . 2_755
C14 H56 3.281(3) no . 6_556
C14 H56B 3.565(3) no . 6_556
C14 H87 3.179(2) no . 2_655
H14 H22 3.5863(2) no . 2_755
H14 C29 3.390(2) no . 2_755
H14 H29 2.53949(14) no . 2_755
H14 H36 2.82992(16) no . 2_755
H14 H43 2.74589(18) no . 2_755
H14 H80 3.52027(16) no . 1_655
H14 C5M 3.465(17) no . 2_655
H14 H86 3.4837(2) no . 2_655
H14 H87 2.62277(15) no . 2_655
H14 Cl1B 3.595(19) no . 2_655
H14A H1 3.23004(16) no . 2_755
H14A H7 3.26728(16) no . 5_766
H14A H8 3.3095(2) no . 2_755
H14A C15 3.543(2) no . 2_755
H14A H15 2.79256(14) no . 2_755
H14A C22 3.539(2) no . 2_755
H14A H22 3.43523(18) no . 2_755
H14A H29 3.5447(2) no . 2_755
H14A H56 3.15706(19) no . 6_556
H14A H56B 3.5952(2) no . 6_556
H14A H86 3.56911(18) no . 2_655
H14A H87 3.11262(15) no . 2_655
H14B C1 3.546(2) no . 2_755
H14B H1 2.72867(18) no . 2_755
H14B H43 2.89529(15) no . 2_755
H14B C50 2.9536(19) no . 2_755
H14B H50 2.92398(16) no . 2_755
H14B C51 3.4143(19) no . 2_755
H14B C55 3.3569(19) no . 2_755
H14B C56 3.540(2) no . 6_556
H14B H56 3.17637(18) no . 6_556
H14B H56B 3.0126(2) no . 6_556
H14B H86 3.4311(2) no . 2_655
H14B H87 3.30953(16) no . 2_655
C15 H7 2.988(2) no . 6_556
C15 H7A 3.275(2) no . 6_556
C15 H14A 3.543(2) no . 2_745
C15 H57B 3.242(2) no . 1_655
C15 H58 3.011(2) no . 1_655
C15 H63 3.177(2) no . 1_655
C15 H79 2.913(2) no . 1_655
C15 H83 3.174(2) no . 1_655
C15 H85 3.449(2) no . 1_655
H15 H7 3.1017(2) no . 6_556
H15 H14A 2.79256(14) no . 2_745
H15 H57B 3.32611(15) no . 1_655
H15 H58 3.5820(2) no . 1_655
H15 H79 3.26339(15) no . 1_655
H15 C3M 3.397(18) no . 1_655
H15 H83 2.74961(18) no . 1_655
H15 C4M 3.35(3) no . 1_655
H15 H85 2.92686(13) no . 1_655
H15 H86 3.5960(2) no . 1_655
H15 H87 3.19764(18) no . 1_655
H15 Cl2A 3.338(3) no . 1_655
H15 Cl1B 3.53(2) no . 1_655
H15 Cl2B 3.54(2) no . 1_655
C16 H3 3.290(2) no . 6_556
C16 H7 3.316(2) no . 6_556
C16 H57B 3.110(2) no . 1_655
C16 H58 3.103(2) no . 1_655
C16 H63 3.227(2) no . 1_655
C16 H79 3.095(2) no . 1_655
C16 H85 3.397(2) no . 1_655
C17 H3 3.413(2) no . 6_556
C17 H52 3.549(2) no . 2_755
C17 H54 3.424(2) no . 6_556
C17 H58 3.048(2) no . 1_655
C17 H63 3.153(2) no . 1_655
C17 H79 3.407(2) no . 1_655
H17 C3 3.5120(18) no . 6_556
H17 H3 3.49131(15) no . 6_556
H17 C52 3.220(2) no . 2_755
H17 H52 2.87337(14) no . 2_755
H17 C53 3.506(2) no . 2_755
H17 H54 2.83516(13) no . 6_556
H17 C56 3.442(2) no . 2_755
H17 H56A 3.15108(15) no . 2_755
H17 H56B 3.19661(15) no . 2_755
C18 H58 2.946(2) no . 1_655
C18 H63 3.073(2) no . 1_655
C18 H64 3.379(2) no . 1_655
C18 H79 3.581(2) no . 1_655
C19 H7A 3.168(2) no . 6_556
C19 H58 2.841(2) no . 1_655
C19 H63 3.011(2) no . 1_655
C19 H64 3.328(2) no . 1_655
C19 H64A 3.382(2) no . 1_655
C19 H79 3.409(2) no . 1_655
H19 H7A 3.44772(18) no . 6_556
H19 H47 3.00354(13) no . 1_655
H19 H58 3.33332(16) no . 1_655
H19 H63 3.49087(17) no . 1_655
H19 H64 3.20537(14) no . 1_655
H19 H64A 3.2107(2) no . 1_655
C20 H7 3.323(2) no . 6_556
C20 H7A 2.894(2) no . 6_556
C20 H58 2.877(2) no . 1_655
C20 H58A 3.451(2) no . 1_655
C20 H63 3.068(2) no . 1_655
C20 H79 3.078(2) no . 1_655
C21 H3 3.145(2) no . 1_655
C21 H28 3.400(2) no . 2_855
C21 H28B 3.554(2) no . 2_855
C21 H56A 3.187(3) no . 2_755
C21 H64 3.418(3) no . 1_655
H21 C1 3.297(2) no . 6_556
H21 H3 2.8695(2) no . 1_655
H21 C5 3.310(2) no . 6_556
H21 C6 3.0866(18) no . 6_556
H21 C8 3.5846(18) no . 6_556
H21 H8 3.2096(2) no . 6_556
H21 C9 3.592(2) no . 6_556
H21 H56A 2.9659(2) no . 2_755
H21A C2 3.5657(19) no . 1_655
H21A C3 3.2998(18) no . 1_655
H21A H3 2.82247(14) no . 1_655
H21A H28 3.26591(16) no . 2_855
H21A H28A 3.56193(17) no . 2_855
H21A H28B 3.43678(15) no . 2_855
H21A C50 3.4045(19) no . 1_655
H21A C54 3.419(2) no . 1_655
H21A C55 3.1856(19) no . 1_655
H21A H64 3.0741(2) no . 1_655
H21B H3 3.22667(16) no . 1_655
H21B C28 3.170(2) no . 2_855
H21B H28 2.68483(17) no . 2_855
H21B H28A 3.5546(2) no . 2_855
H21B H28B 2.84611(14) no . 2_855
H21B C52 3.589(2) no . 2_755
H21B H52 2.76231(17) no . 2_755
H21B C56 3.452(2) no . 2_755
H21B H56A 2.55772(13) no . 2_755
H21B H64 3.2979(2) no . 1_655
C22 H10 3.491(2) no . 2_745
C22 H14A 3.539(2) no . 2_745
C22 H49A 3.044(2) no . 1_655
C22 H58A 3.495(2) no . 1_655
C22 H83 3.401(2) no . 1_655
H22 H14 3.5863(2) no . 2_745
H22 H14A 3.43523(18) no . 2_745
H22 H42B 3.3319(2) no . 8_556
H22 H49A 3.5267(2) no . 1_655
H22 H58A 3.05559(14) no . 1_655
H22 H79 3.33794(19) no . 1_655
H22 C3M 3.467(18) no . 1_655
H22 H83 2.48175(15) no . 1_655
H22 H87 3.3779(2) no . 1_655
H22 Cl3A 3.566(3) no . 1_655
H22 Cl2B 3.44(2) no . 1_655
C23 H7A 3.231(2) no . 6_556
C23 H10 3.321(2) no . 2_745
C23 H49A 3.293(2) no . 1_655
C24 H7A 3.186(2) no . 6_556
C24 H10 3.262(2) no . 2_745
C24 H47 2.976(2) no . 1_655
C24 H49A 3.376(2) no . 1_655
H24 H7A 2.80650(13) no . 6_556
H24 H7B 2.97888(18) no . 2_745
H24 H47 2.92718(16) no . 1_655
H24 H52 3.5475(3) no . 1_655
C25 H10 3.402(2) no . 2_745
C25 H47 3.206(2) no . 1_655
C25 H49 3.128(2) no . 1_655
C25 H49A 3.244(2) no . 1_655
C25 H62A 3.212(2) no . 2_745
C26 H10 3.549(2) no . 2_745
C26 H49 2.888(2) no . 1_655
C26 H49A 3.003(2) no . 1_655
C26 H62 3.481(2) no . 2_745
C26 H62A 2.804(2) no . 2_745
C26 H65 3.548(2) no . 2_745
C26 H84 3.504(2) no . 2_645
C26 H90 2.898(2) no . 2_645
C26 H76 3.580(2) no . 2_645
H26 H49 2.96328(17) no . 1_655
H26 H49A 3.47529(17) no . 1_655
H26 C6K 2.754(8) no . 2_745
H26 H62 2.61050(12) no . 2_745
H26 H62A 2.09090(10) no . 2_745
H26 H62B 3.28528(19) no . 2_745
H26 H65 2.97801(16) no . 2_745
H26 H84 3.0782(2) no . 2_645
H26 C5M 3.272(17) no . 2_645
H26 H86 3.08950(15) no . 2_645
H26 C6M 2.74(3) no . 2_645
H26 H88 3.56452(17) no . 2_645
H26 H89 2.84635(19) no . 2_645
H26 H90 1.99921(9) no . 2_645
H26 C1A 3.580(9) no . 2_645
H26 H75 3.44787(19) no . 2_645
H26 Cl1A 3.266(2) no . 2_645
H26 Cl2A 3.365(3) no . 2_645
H26 H76 3.2457(2) no . 2_645
H26 Cl1B 3.28(2) no . 2_645
C27 H49 3.383(2) no . 1_655
C27 H49A 2.879(2) no . 1_655
C27 H84 3.479(2) no . 2_645
C27 H90 3.522(2) no . 2_645
C27 H76 3.269(2) no . 2_645
C28 H21B 3.170(2) no . 2_845
C28 H47 3.426(2) no . 1_655
C28 H49 3.502(3) no . 1_655
C28 H50 3.598(2) no . 2_745
C28 H62A 2.860(3) no . 2_745
C28 H64 3.174(2) no . 2_745
C28 H65 3.421(3) no . 2_745
H28 C1 3.502(2) no . 2_745
H28 C2 3.2069(19) no . 2_745
H28 C3 2.8619(18) no . 2_745
H28 H3 3.24653(17) no . 2_745
H28 C4 2.8106(17) no . 2_745
H28 C5 3.147(2) no . 2_745
H28 C6 3.4935(19) no . 2_745
H28 C7 3.381(2) no . 2_745
H28 H7B 2.98071(17) no . 2_745
H28 C21 3.400(2) no . 2_845
H28 H21A 3.26591(16) no . 2_845
H28 H21B 2.68483(17) no . 2_845
H28 H52 3.5135(2) no . 1_655
H28A C1 3.082(2) no . 2_745
H28A H1 3.39037(17) no . 2_745
H28A C2 3.0795(18) no . 2_745
H28A C3 3.4355(17) no . 2_745
H28A C6 3.4384(18) no . 2_745
H28A H21A 3.56193(17) no . 2_845
H28A H21B 3.5546(2) no . 2_845
H28A C50 3.272(2) no . 2_745
H28A H50 2.66971(18) no . 2_745
H28A C55 3.564(2) no . 2_745
H28A H60 3.34717(15) no . 2_745
H28A C6K 3.303(9) no . 2_745
H28A H62A 2.43896(17) no . 2_745
H28A H62B 3.37983(18) no . 2_745
H28A H64 3.02792(17) no . 2_745
H28A H65 3.20337(19) no . 2_745
H28A H86 3.4547(2) no . 2_645
H28A H89 3.31717(15) no . 2_645
H28B C21 3.554(2) no . 2_845
H28B H21A 3.43678(15) no . 2_845
H28B H21B 2.84611(14) no . 2_845
H28B C47 3.505(2) no . 1_655
H28B H47 2.89336(17) no . 1_655
H28B H49 2.98625(18) no . 1_655
H28B H52 3.28575(15) no . 1_655
H28B H59 3.04598(16) no . 2_745
H28B H60 3.00032(14) no . 2_745
H28B H62A 2.67571(13) no . 2_745
H28B H63A 3.12058(18) no . 2_745
H28B C2L 3.200(9) no . 2_745
H28B H64 2.48263(12) no . 2_745
H28B C3L 3.485(12) no . 2_745
H28B H65 2.91741(17) no . 2_745
C29 H14 3.390(2) no . 2_745
C29 H42B 3.327(2) no . 8_556
C29 H84 3.147(2) no . 2_645
C29 H75 3.061(2) no . 2_645
C29 H76 2.460(2) no . 2_645
H29 C14 3.403(3) no . 2_745
H29 H14 2.53949(14) no . 2_745
H29 H14A 3.5447(2) no . 2_745
H29 H84 3.4414(2) no . 2_645
H29 H87 2.87776(15) no . 1_655
H29 Cl3A 3.477(3) no . 1_655
H29 H76 2.8477(2) no . 2_645
C30 H42B 3.022(2) no . 8_556
C30 H49A 3.501(2) no . 1_655
C30 H84 3.016(2) no . 2_645
C30 H90 3.272(2) no . 2_645
C30 H75 2.933(2) no . 2_645
C30 H76 2.515(2) no . 2_645
C31 H42B 3.052(2) no . 8_556
C31 H49 3.505(2) no . 1_655
C31 H49A 3.486(2) no . 1_655
C31 H49B 3.507(2) no . 1_655
C31 H62 3.205(2) no . 2_745
C31 H67 3.559(2) no . 2_745
C31 H84 3.406(2) no . 2_645
C31 H90 2.864(2) no . 2_645
C31 H75 2.836(2) no . 2_645
C31 H76 2.932(2) no . 2_645
H31 H42B 3.3842(2) no . 8_556
H31 C49 3.018(3) no . 1_655
H31 H49 2.69297(16) no . 1_655
H31 H49A 3.00661(13) no . 1_655
H31 H49B 2.84733(18) no . 1_655
H31 H61 3.24353(18) no . 2_745
H31 C6K 3.191(8) no . 2_745
H31 H62 2.56239(17) no . 2_745
H31 H62A 3.08182(13) no . 2_745
H31 H65 3.32417(15) no . 2_745
H31 C5L 3.481(7) no . 2_745
H31 H67 2.68848(14) no . 2_745
H31 H67A 3.40897(19) no . 2_745
H31 H90 2.65331(13) no . 2_645
H31 H75 3.3284(2) no . 2_645
H31 Cl1A 3.480(2) no . 2_645
H31 H76 3.5138(2) no . 2_645
C32 H42B 3.410(2) no . 8_556
C32 H45 3.490(2) no . 8_556
C32 H68B 3.493(2) no . 7_746
C32 H90 3.540(2) no . 2_645
C32 H75 2.886(2) no . 2_645
C32 H76 3.270(2) no . 2_645
C33 H40 3.516(2) no . 8_556
C33 H45 2.986(2) no . 8_556
C33 H68 3.420(2) no . 7_746
C33 H68B 3.413(2) no . 7_746
C33 H75 2.989(2) no . 2_645
C33 H76 3.196(2) no . 2_645
H33 H40 3.52901(17) no . 8_556
H33 C45 3.275(2) no . 8_556
H33 H45 2.37653(12) no . 8_556
H33 H49B 2.88023(15) no . 8_556
H33 H66 3.58526(19) no . 7_746
H33 H67 3.27860(14) no . 7_746
H33 C6L 3.471(15) no . 7_746
H33 H68 3.10929(16) no . 7_746
H33 H68B 3.1565(2) no . 7_746
H33 H75 3.54220(19) no . 2_645
C34 H75 3.090(2) no . 2_645
C34 H76 2.829(2) no . 2_645
C35 H42 3.462(3) no . 2_745
C35 H45 3.395(3) no . 8_556
C35 H57A 3.310(3) no . 7_746
C35 H59A 3.306(3) no . 7_746
C35 H66 3.424(3) no . 7_746
C35 H67 3.498(3) no . 2_745
C35 H68 3.318(3) no . 2_745
C35 H68B 3.352(3) no . 7_746
C35 H77 3.580(3) no . 7_746
C35 H81 3.207(3) no . 7_746
H35 C41 3.555(2) no . 8_556
H35 H42 3.5032(2) no . 2_745
H35 C45 3.252(2) no . 8_556
H35 H45 2.73425(14) no . 8_556
H35 C1K 3.546(8) no . 7_746
H35 H57A 2.80239(15) no . 7_746
H35 C3K 3.362(7) no . 7_746
H35 H59A 2.45270(11) no . 7_746
H35 H63B 3.17116(17) no . 7_746
H35 H66 2.67854(12) no . 7_746
H35 H68B 3.11838(15) no . 7_746
H35 C1M 3.52(3) no . 7_746
H35 H77 2.89757(15) no . 7_746
H35 H78 3.5947(2) no . 7_746
H35 H81 2.91991(15) no . 7_746
H35A C36 3.382(2) no . 8_556
H35A C37 3.468(2) no . 8_556
H35A C38 3.460(2) no . 8_556
H35A C39 3.384(2) no . 8_556
H35A C40 3.272(2) no . 8_556
H35A C41 3.283(2) no . 8_556
H35A H45 3.58365(16) no . 8_556
H35A H57A 3.1139(2) no . 7_746
H35A C5L 3.573(7) no . 2_745
H35A H67 3.07173(14) no . 2_745
H35A C6L 3.527(15) no . 2_745
H35A H68 2.74422(15) no . 2_745
H35A H81 2.78470(17) no . 7_746
H35B C42 3.540(3) no . 2_745
H35B H42 2.69050(15) no . 2_745
H35B H57A 3.5104(2) no . 7_746
H35B H59A 3.36263(19) no . 7_746
H35B H62 3.11510(18) no . 2_745
H35B H66 3.32957(17) no . 7_746
H35B C5L 3.343(7) no . 2_745
H35B H67 3.1423(2) no . 2_745
H35B H67A 2.99154(14) no . 2_745
H35B C6L 3.516(15) no . 2_745
H35B H68 3.0230(2) no . 2_745
H35B H68B 3.0167(2) no . 7_746
H35B H77 3.5697(2) no . 7_746
H35B H81 3.4219(2) no . 7_746
H35B H90 3.5100(2) no . 2_645
H35B H75 3.55134(19) no . 2_645
H35B Cl1A 3.307(2) no . 2_645
C36 H35A 3.382(2) no . 8_456
C36 H57 3.572(2) no . 2_645
C36 H57A 3.408(2) no . 2_645
C36 H80 3.015(2) no . 2_645
C36 H81 2.935(2) no . 2_645
C36 H88 3.105(2) no . 1_655
H36 H14 2.82992(16) no . 2_745
H36 C1K 3.363(8) no . 2_645
H36 H57 3.06027(14) no . 2_645
H36 H57A 3.08043(17) no . 2_645
H36 H57B 3.39518(19) no . 2_645
H36 C2M 2.92(2) no . 2_645
H36 H80 2.29046(13) no . 2_645
H36 H81 2.64945(16) no . 2_645
H36 H87 3.57736(19) no . 1_655
H36 H88 3.4835(2) no . 1_655
H36 H76 3.19436(17) no . 2_645
C37 H35A 3.468(2) no . 8_456
C37 H81 3.595(2) no . 2_645
C37 H88 3.421(2) no . 1_655
C38 H35A 3.460(2) no . 8_456
C38 H49B 3.066(2) no . 8_556
C38 H66A 3.331(2) no . 8_556
H38 H40 3.4592(3) no . 8_556
H38 C45 3.496(2) no . 8_556
H38 H45 2.78706(13) no . 8_556
H38 C49 3.389(3) no . 8_556
H38 H49B 2.51986(13) no . 8_556
H38 H61A 3.52909(15) no . 8_556
H38 C4L 3.574(9) no . 8_556
H38 H66A 2.62258(13) no . 8_556
H38 H68A 3.18837(16) no . 8_556
H38 H68B 3.4361(2) no . 8_556
C39 H35A 3.384(2) no . 8_456
C39 H49B 3.487(2) no . 8_556
C39 H88 3.550(2) no . 1_655
C40 H35A 3.272(2) no . 8_456
C40 H61A 3.182(2) no . .
C40 H62B 3.498(2) no . .
C40 H67A 2.965(2) no . .
C40 H68A 3.384(2) no . .
C40 H88 3.256(2) no . 1_655
H40 C33 3.516(2) no . 8_456
H40 H33 3.52901(17) no . 8_456
H40 H38 3.4592(3) no . 8_456
H40 C5K 3.362(12) no . .
H40 H61A 2.47960(11) no . .
H40 H62 3.48944(18) no . .
H40 H62B 3.38549(19) no . .
H40 H65A 3.35635(17) no . .
H40 C4L 3.566(9) no . .
H40 H66A 3.17237(18) no . .
H40 C5L 3.127(7) no . .
H40 H67A 2.43295(15) no . .
H40 C6L 3.268(14) no . .
H40 H68A 2.57381(11) no . .
C41 H35 3.555(2) no . 8_456
C41 H35A 3.283(2) no . 8_456
C41 H57 3.594(2) no . 2_645
C41 H62B 3.163(2) no . .
C41 H81 3.442(2) no . 2_645
C41 H88 3.028(2) no . 1_655
C41 H89 3.335(2) no . 1_655
C42 H35B 3.540(3) no . 2_755
C42 H49A 3.456(3) no . 8_556
C42 H49B 3.387(3) no . 8_556
C42 H58A 3.111(3) no . 8_556
C42 H66A 3.181(3) no . 8_556
C42 H68A 3.256(3) no . .
C42 H77 3.407(3) no . 8_556
H42 C35 3.462(3) no . 2_755
H42 H35 3.5032(2) no . 2_755
H42 H35B 2.69050(15) no . 2_755
H42 H57A 3.44617(17) no . 8_556
H42 H58A 2.98739(19) no . 8_556
H42 H59A 3.38381(15) no . 8_556
H42 H63B 3.36176(16) no . 8_556
H42 H66 3.37319(19) no . 8_556
H42 H66A 3.3949(2) no . 8_556
H42 H67A 3.27377(17) no . .
H42 C6L 3.262(14) no . .
H42 H68 3.14260(17) no . .
H42 H68A 2.65598(19) no . .
H42 H77 2.96694(14) no . 8_556
H42 H81 3.54311(18) no . 8_556
H42 H82 3.54218(17) no . 8_556
H42 Cl3A 3.337(3) no . 8_556
H42A C49 3.255(3) no . 8_556
H42A H49A 2.82697(14) no . 8_556
H42A H49B 2.84748(16) no . 8_556
H42A C2K 3.448(6) no . 8_556
H42A H58A 2.65676(13) no . 8_556
H42A C3K 3.469(6) no . 8_556
H42A H59A 3.18262(18) no . 8_556
H42A C4K 3.394(9) no . 8_556
H42A H60A 2.65673(13) no . 8_556
H42A H63B 3.12277(16) no . 8_556
H42A H64A 3.32739(18) no . 8_556
H42A C4L 3.059(9) no . 8_556
H42A H66 2.96389(16) no . 8_556
H42A H66A 2.35029(16) no . 8_556
H42A H77 3.03680(17) no . 8_556
H42B H22 3.3319(2) no . 8_456
H42B C29 3.327(2) no . 8_456
H42B C30 3.022(2) no . 8_456
H42B C31 3.052(2) no . 8_456
H42B H31 3.3842(2) no . 8_456
H42B C32 3.410(2) no . 8_456
H42B H49A 3.24675(14) no . 8_556
H42B H49B 3.40695(18) no . 8_556
H42B H58A 3.18543(15) no . 8_556
H42B H68A 3.11473(14) no . .
H42B Cl3A 3.397(3) no . 8_556
C43 H57 2.853(2) no . 2_645
C43 H62B 2.615(2) no . .
C43 H65A 2.998(2) no . .
C43 H78 3.435(2) no . 2_645
C43 H80 3.422(2) no . 2_645
C43 H89 2.913(2) no . 1_655
H43 H12 3.31262(16) no . 2_745
H43 C14 3.255(2) no . 2_745
H43 H14 2.74589(18) no . 2_745
H43 H14B 2.89529(15) no . 2_745
H43 H57 3.1963(2) no . 2_645
H43 H62B 2.71988(14) no . .
H43 H65A 3.42135(16) no . .
H43 H80 3.3529(2) no . 2_645
H43 H87 3.29541(19) no . 1_655
H43 C6M 3.21(3) no . 1_655
H43 H88 3.29358(15) no . 1_655
H43 H89 2.48934(16) no . 1_655
C44 H57 2.917(2) no . 2_645
C44 H57A 3.564(2) no . 2_645
C44 H61A 3.415(2) no . .
C44 H62B 2.733(2) no . .
C44 H65A 2.907(2) no . .
C44 H78 3.411(2) no . 2_645
C44 H80 3.519(2) no . 2_645
C44 H89 3.309(2) no . 1_655
C45 H33 3.275(2) no . 8_456
C45 H35 3.252(2) no . 8_456
C45 H38 3.496(2) no . 8_456
C45 H57 3.265(2) no . 2_645
C45 H59 3.365(2) no . 2_645
C45 H60A 3.272(2) no . .
C45 H61A 3.312(2) no . .
C45 H62B 3.433(2) no . .
C45 H63A 3.507(2) no . 2_645
C45 H65A 3.095(2) no . .
C45 H66A 3.402(2) no . .
C45 H78 3.443(2) no . 2_645
H45 C32 3.490(2) no . 8_456
H45 C33 2.986(2) no . 8_456
H45 H33 2.37653(12) no . 8_456
H45 C35 3.395(3) no . 8_456
H45 H35 2.73425(14) no . 8_456
H45 H35A 3.58365(16) no . 8_456
H45 H38 2.78706(13) no . 8_456
H45 H60A 3.57836(17) no . .
H45 H61A 3.3158(2) no . .
H45 H65A 3.5580(2) no . .
H45 H66A 3.2724(2) no . .
C46 H57 3.534(2) no . 2_645
C46 H59 2.942(2) no . 2_645
C46 H60A 2.978(2) no . .
C46 H63A 3.139(2) no . 2_645
C46 H64A 3.175(2) no . .
C46 H65A 3.388(2) no . .
C46 H78 3.507(2) no . 2_645
C47 H28B 3.505(2) no . 1_455
C47 H57 3.462(2) no . 2_645
C47 H59 3.282(2) no . 2_645
C47 H60 3.560(2) no . .
C47 H60A 3.303(2) no . .
C47 H63A 3.172(2) no . 2_645
C47 H64A 3.066(2) no . .
C47 H65A 3.468(2) no . .
C47 H78 3.517(2) no . 2_645
H47 H19 3.00354(13) no . 1_455
H47 C24 2.976(2) no . 1_455
H47 H24 2.92718(16) no . 1_455
H47 C25 3.206(2) no . 1_455
H47 C28 3.426(2) no . 1_455
H47 H28B 2.89336(17) no . 1_455
H47 H59 3.52306(19) no . 2_645
H47 H63A 3.43953(18) no . 2_645
H47 H64A 3.17838(19) no . .
C48 H57 3.156(2) no . 2_645
C48 H62B 3.258(2) no . .
C48 H63A 3.595(2) no . 2_645
C48 H64A 3.594(2) no . .
C48 H65A 3.286(2) no . .
C48 H78 3.503(2) no . 2_645
C49 H31 3.018(3) no . 1_455
C49 H38 3.389(3) no . 8_456
C49 H42A 3.255(3) no . 8_456
C49 H59 3.171(3) no . 2_645
C49 H60A 3.320(3) no . .
C49 H61 3.380(3) no . 2_645
C49 H64A 3.550(3) no . .
C49 H65 3.395(3) no . 2_645
C49 H67 3.275(3) no . 2_645
H49 C25 3.128(2) no . 1_455
H49 C26 2.888(2) no . 1_455
H49 H26 2.96328(17) no . 1_455
H49 C27 3.383(2) no . 1_455
H49 C28 3.502(3) no . 1_455
H49 H28B 2.98625(18) no . 1_455
H49 C31 3.505(2) no . 1_455
H49 H31 2.69297(16) no . 1_455
H49 C3K 3.371(6) no . 2_645
H49 H59 2.58934(14) no . 2_645
H49 H59A 3.46891(17) no . 2_645
H49 C5K 3.298(12) no . 2_645
H49 H61 2.67669(15) no . 2_645
H49 C6K 3.337(7) no . 2_645
H49 H62 3.49753(18) no . 2_645
H49 H62A 2.77279(16) no . 2_645
H49 H63A 3.18776(17) no . 2_645
H49 C3L 3.307(15) no . 2_645
H49 H65 2.45187(17) no . 2_645
H49 H66 3.59929(16) no . 2_645
H49 C5L 3.571(7) no . 2_645
H49 H67 2.72896(14) no . 2_645
H49A C22 3.044(2) no . 1_455
H49A H22 3.5267(2) no . 1_455
H49A C23 3.293(2) no . 1_455
H49A C24 3.376(2) no . 1_455
H49A C25 3.244(2) no . 1_455
H49A C26 3.003(2) no . 1_455
H49A H26 3.47529(17) no . 1_455
H49A C27 2.879(2) no . 1_455
H49A C30 3.501(2) no . 1_455
H49A C31 3.486(2) no . 1_455
H49A H31 3.00661(13) no . 1_455
H49A C42 3.456(3) no . 8_456
H49A H42A 2.82697(14) no . 8_456
H49A H42B 3.24675(14) no . 8_456
H49A H60A 2.94616(17) no . .
H49A H64A 3.01377(17) no . .
H49B C31 3.507(2) no . 1_455
H49B H31 2.84733(18) no . 1_455
H49B H33 2.88023(15) no . 8_456
H49B C38 3.066(2) no . 8_456
H49B H38 2.51986(13) no . 8_456
H49B C39 3.487(2) no . 8_456
H49B C42 3.387(3) no . 8_456
H49B H42A 2.84748(16) no . 8_456
H49B H42B 3.40695(18) no . 8_456
H49B H59 3.58117(16) no . 2_645
H49B H60A 3.4717(2) no . .
H49B H61 3.2582(2) no . 2_645
H49B H66A 3.5820(2) no . .
H49B H67 2.92976(19) no . 2_645
C50 H14B 2.9536(19) no . 2_745
C50 H21A 3.4045(19) no . 1_455
C50 H28A 3.272(2) no . 2_755
H50 H14B 2.92398(16) no . 2_745
H50 C28 3.598(2) no . 2_755
H50 H28A 2.66971(18) no . 2_755
H50 H62A 3.44513(16) no . .
H50 H62B 3.0257(2) no . .
H50 H86 3.07640(17) no . 1_655
H50 H89 2.78532(16) no . 1_655
C51 H12 3.358(2) no . 2_745
C51 H14B 3.4143(19) no . 2_745
C52 H12 3.451(2) no . 2_745
C52 H17 3.220(2) no . 2_745
C52 H21B 3.589(2) no . 2_745
H52 H12 3.5520(2) no . 2_745
H52 C17 3.549(2) no . 2_745
H52 H17 2.87337(14) no . 2_745
H52 H21B 2.76231(17) no . 2_745
H52 H24 3.5475(3) no . 1_455
H52 H28 3.5135(2) no . 1_455
H52 H28B 3.28575(15) no . 1_455
C53 H17 3.506(2) no . 2_745
C54 H21A 3.419(2) no . 1_455
C54 H56B 2.970(2) no . 5_756
H54 C8 3.5326(18) no . 6_456
H54 C12 3.288(2) no . 6_456
H54 H12 3.5530(2) no . 6_456
H54 C13 3.196(2) no . 6_456
H54 C17 3.424(2) no . 6_456
H54 H17 2.83516(13) no . 6_456
H54 H56B 2.9451(2) no . 5_756
C55 H14B 3.3569(19) no . 2_745
C55 H21A 3.1856(19) no . 1_455
C55 H28A 3.564(2) no . 2_755
C55 H56B 3.1227(19) no . 5_756
C56 H7 3.553(2) no . 2_645
C56 H7B 3.280(2) no . 2_645
C56 H14B 3.540(2) no . 6_456
C56 H17 3.442(2) no . 2_745
C56 H21B 3.452(2) no . 2_745
H56 H5 3.3020(2) no . 6_456
H56 C7 3.515(2) no . 2_645
H56 H7 3.24649(17) no . 2_645
H56 H7B 2.93703(19) no . 2_645
H56 C9 3.515(2) no . 6_456
H56 C10 2.911(2) no . 6_456
H56 H10 3.06388(15) no . 6_456
H56 C11 2.911(2) no . 6_456
H56 C12 3.521(2) no . 6_456
H56 C14 3.281(3) no . 6_456
H56 H14A 3.15706(19) no . 6_456
H56 H14B 3.17637(18) no . 6_456
H56A C7 3.313(2) no . 2_645
H56A H7 3.00375(16) no . 2_645
H56A H7B 2.7443(2) no . 2_645
H56A H17 3.15108(15) no . 2_745
H56A C21 3.187(3) no . 2_745
H56A H21 2.9659(2) no . 2_745
H56A H21B 2.55772(13) no . 2_745
H56B H1 3.44800(17) no . 5_756
H56B C2 3.4535(19) no . 5_756
H56B C14 3.565(3) no . 6_456
H56B H14A 3.5952(2) no . 6_456
H56B H14B 3.0126(2) no . 6_456
H56B H17 3.19661(15) no . 2_745
H56B C54 2.970(2) no . 5_756
H56B H54 2.9451(2) no . 5_756
H56B C55 3.1227(19) no . 5_756
C1K H12 3.383(8) no . 1_455
C1K H35 3.546(8) no . 7_756
C1K H36 3.363(8) no . 2_655
H57 H12 2.97631(16) no . 1_455
H57 C36 3.572(2) no . 2_655
H57 H36 3.06027(14) no . 2_655
H57 C41 3.594(2) no . 2_655
H57 C43 2.853(2) no . 2_655
H57 H43 3.1963(2) no . 2_655
H57 C44 2.917(2) no . 2_655
H57 C45 3.265(2) no . 2_655
H57 C46 3.534(2) no . 2_655
H57 C47 3.462(2) no . 2_655
H57 C48 3.156(2) no . 2_655
H57A C35 3.310(3) no . 7_756
H57A H35 2.80239(15) no . 7_756
H57A H35A 3.1139(2) no . 7_756
H57A H35B 3.5104(2) no . 7_756
H57A C36 3.408(2) no . 2_655
H57A H36 3.08043(17) no . 2_655
H57A H42 3.44617(17) no . 8_456
H57A C44 3.564(2) no . 2_655
H57A Cl3A 3.398(3) no . .
H57B C12 3.163(2) no . 1_455
H57B H12 2.89911(15) no . 1_455
H57B C13 3.269(2) no . 1_455
H57B C15 3.242(2) no . 1_455
H57B H15 3.32611(15) no . 1_455
H57B C16 3.110(2) no . 1_455
H57B H36 3.39518(19) no . 2_655
H57B Cl2A 3.235(3) no . .
H57B Cl3A 3.467(3) no . .
C2K H42A 3.448(6) no . 8_456
H58 C15 3.011(2) no . 1_455
H58 H15 3.5820(2) no . 1_455
H58 C16 3.103(2) no . 1_455
H58 C17 3.048(2) no . 1_455
H58 C18 2.946(2) no . 1_455
H58 C19 2.841(2) no . 1_455
H58 H19 3.33332(16) no . 1_455
H58 C20 2.877(2) no . 1_455
H58A C20 3.451(2) no . 1_455
H58A C22 3.495(2) no . 1_455
H58A H22 3.05559(14) no . 1_455
H58A C42 3.111(3) no . 8_456
H58A H42 2.98739(19) no . 8_456
H58A H42A 2.65676(13) no . 8_456
H58A H42B 3.18543(15) no . 8_456
C3K H35 3.362(7) no . 7_756
C3K H42A 3.469(6) no . 8_456
C3K H49 3.371(6) no . 2_655
H59 H28B 3.04598(16) no . 2_755
H59 C45 3.365(2) no . 2_655
H59 C46 2.942(2) no . 2_655
H59 C47 3.282(2) no . 2_655
H59 H47 3.52306(19) no . 2_655
H59 C49 3.171(3) no . 2_655
H59 H49 2.58934(14) no . 2_655
H59 H49B 3.58117(16) no . 2_655
H59A C35 3.306(3) no . 7_756
H59A H35 2.45270(11) no . 7_756
H59A H35B 3.36263(19) no . 7_756
H59A H42 3.38381(15) no . 8_456
H59A H42A 3.18262(18) no . 8_456
H59A H49 3.46891(17) no . 2_655
C4K H42A 3.394(9) no . 8_456
H60 H28A 3.34717(15) no . 2_755
H60 H28B 3.00032(14) no . 2_755
H60 C47 3.560(2) no . .
H60A H42A 2.65673(13) no . 8_456
H60A C45 3.272(2) no . .
H60A H45 3.57836(17) no . .
H60A C46 2.978(2) no . .
H60A C47 3.303(2) no . .
H60A C49 3.320(3) no . .
H60A H49A 2.94616(17) no . .
H60A H49B 3.4717(2) no . .
C5K H40 3.362(12) no . .
C5K H49 3.298(12) no . 2_655
H61 H31 3.24353(18) no . 2_755
H61 C49 3.380(3) no . 2_655
H61 H49 2.67669(15) no . 2_655
H61 H49B 3.2582(2) no . 2_655
H61A H38 3.52909(15) no . 8_456
H61A C40 3.182(2) no . .
H61A H40 2.47960(11) no . .
H61A C44 3.415(2) no . .
H61A C45 3.312(2) no . .
H61A H45 3.3158(2) no . .
C6K H26 2.754(8) no . 2_755
C6K H28A 3.303(9) no . 2_755
C6K H31 3.191(8) no . 2_755
C6K H49 3.337(7) no . 2_655
H62 C26 3.481(2) no . 2_755
H62 H26 2.61050(12) no . 2_755
H62 C31 3.205(2) no . 2_755
H62 H31 2.56239(17) no . 2_755
H62 H35B 3.11510(18) no . 2_755
H62 H40 3.48944(18) no . .
H62 H49 3.49753(18) no . 2_655
H62 C1A 3.510(9) no . 1_655
H62 Cl1A 2.043(2) no . 1_655
H62A C25 3.212(2) no . 2_755
H62A C26 2.804(2) no . 2_755
H62A H26 2.09090(10) no . 2_755
H62A C28 2.860(3) no . 2_755
H62A H28A 2.43896(17) no . 2_755
H62A H28B 2.67571(13) no . 2_755
H62A H31 3.08182(13) no . 2_755
H62A H49 2.77279(16) no . 2_655
H62A H50 3.44513(16) no . .
H62A Cl1A 3.217(2) no . 1_655
H62B H26 3.28528(19) no . 2_755
H62B H28A 3.37983(18) no . 2_755
H62B C40 3.498(2) no . .
H62B H40 3.38549(19) no . .
H62B C41 3.163(2) no . .
H62B C43 2.615(2) no . .
H62B H43 2.71988(14) no . .
H62B C44 2.733(2) no . .
H62B C45 3.433(2) no . .
H62B C48 3.258(2) no . .
H62B H50 3.0257(2) no . .
H62B Cl1A 2.711(2) no . 1_655
H63 C15 3.177(2) no . 1_455
H63 C16 3.227(2) no . 1_455
H63 C17 3.153(2) no . 1_455
H63 C18 3.073(2) no . 1_455
H63 C19 3.011(2) no . 1_455
H63 H19 3.49087(17) no . 1_455
H63 C20 3.068(2) no . 1_455
H63 Cl2B 3.45(3) no . .
H63A H28B 3.12058(18) no . 2_755
H63A C45 3.507(2) no . 2_655
H63A C46 3.139(2) no . 2_655
H63A C47 3.172(2) no . 2_655
H63A H47 3.43953(18) no . 2_655
H63A C48 3.595(2) no . 2_655
H63A H49 3.18776(17) no . 2_655
H63B H35 3.17116(17) no . 7_756
H63B H42 3.36176(16) no . 8_456
H63B H42A 3.12277(16) no . 8_456
H63B Cl2B 3.36(3) no . .
C2L H28B 3.200(9) no . 2_755
H64 C18 3.379(2) no . 1_455
H64 C19 3.328(2) no . 1_455
H64 H19 3.20537(14) no . 1_455
H64 C21 3.418(3) no . 1_455
H64 H21A 3.0741(2) no . 1_455
H64 H21B 3.2979(2) no . 1_455
H64 C28 3.174(2) no . 2_755
H64 H28A 3.02792(17) no . 2_755
H64 H28B 2.48263(12) no . 2_755
H64A C19 3.382(2) no . 1_455
H64A H19 3.2107(2) no . 1_455
H64A H42A 3.32739(18) no . 8_456
H64A C46 3.175(2) no . .
H64A C47 3.066(2) no . .
H64A H47 3.17838(19) no . .
H64A C48 3.594(2) no . .
H64A C49 3.550(3) no . .
H64A H49A 3.01377(17) no . .
C3L H28B 3.485(12) no . 2_755
C3L H49 3.307(15) no . 2_655
H65 C26 3.548(2) no . 2_755
H65 H26 2.97801(16) no . 2_755
H65 C28 3.421(3) no . 2_755
H65 H28A 3.20337(19) no . 2_755
H65 H28B 2.91741(17) no . 2_755
H65 H31 3.32417(15) no . 2_755
H65 C49 3.395(3) no . 2_655
H65 H49 2.45187(17) no . 2_655
H65A H40 3.35635(17) no . .
H65A C43 2.998(2) no . .
H65A H43 3.42135(16) no . .
H65A C44 2.907(2) no . .
H65A C45 3.095(2) no . .
H65A H45 3.5580(2) no . .
H65A C46 3.388(2) no . .
H65A C47 3.468(2) no . .
H65A C48 3.286(2) no . .
C4L H38 3.574(9) no . 8_456
C4L H40 3.566(9) no . .
C4L H42A 3.059(9) no . 8_456
H66 H33 3.58526(19) no . 7_756
H66 C35 3.424(3) no . 7_756
H66 H35 2.67854(12) no . 7_756
H66 H35B 3.32957(17) no . 7_756
H66 H42 3.37319(19) no . 8_456
H66 H42A 2.96389(16) no . 8_456
H66 H49 3.59929(16) no . 2_655
H66A C38 3.331(2) no . 8_456
H66A H38 2.62258(13) no . 8_456
H66A H40 3.17237(18) no . .
H66A C42 3.181(3) no . 8_456
H66A H42 3.3949(2) no . 8_456
H66A H42A 2.35029(16) no . 8_456
H66A C45 3.402(2) no . .
H66A H45 3.2724(2) no . .
H66A H49B 3.5820(2) no . .
C5L H31 3.481(7) no . 2_755
C5L H35A 3.573(7) no . 2_755
C5L H35B 3.343(7) no . 2_755
C5L H40 3.127(7) no . .
C5L H49 3.571(7) no . 2_655
H67 C31 3.559(2) no . 2_755
H67 H31 2.68848(14) no . 2_755
H67 H33 3.27860(14) no . 7_756
H67 C35 3.498(3) no . 2_755
H67 H35A 3.07173(14) no . 2_755
H67 H35B 3.1423(2) no . 2_755
H67 C49 3.275(3) no . 2_655
H67 H49 2.72896(14) no . 2_655
H67 H49B 2.92976(19) no . 2_655
H67A H31 3.40897(19) no . 2_755
H67A H35B 2.99154(14) no . 2_755
H67A C40 2.965(2) no . .
H67A H40 2.43295(15) no . .
H67A H42 3.27377(17) no . .
C6L H33 3.471(15) no . 7_756
C6L H35A 3.527(15) no . 2_755
C6L H35B 3.516(15) no . 2_755
C6L H40 3.268(14) no . .
C6L H42 3.262(14) no . .
H68 C33 3.420(2) no . 7_756
H68 H33 3.10929(16) no . 7_756
H68 C35 3.318(3) no . 2_755
H68 H35A 2.74422(15) no . 2_755
H68 H35B 3.0230(2) no . 2_755
H68 H42 3.14260(17) no . .
H68 C1B 3.45(3) no . 8_556
H68 Cl2B 3.128(19) no . 8_556
H68 Cl3B 2.73(3) no . 8_556
H68A H38 3.18837(16) no . 8_456
H68A C40 3.384(2) no . .
H68A H40 2.57381(11) no . .
H68A C42 3.256(3) no . .
H68A H42 2.65598(19) no . .
H68A H42B 3.11473(14) no . .
H68A Cl2B 3.566(19) no . 8_556
H68A Cl3B 2.60(3) no . 8_556
H68B C32 3.493(2) no . 7_756
H68B C33 3.413(2) no . 7_756
H68B H33 3.1565(2) no . 7_756
H68B C35 3.352(3) no . 7_756
H68B H35 3.11838(15) no . 7_756
H68B H35B 3.0167(2) no . 7_756
H68B H38 3.4361(2) no . 8_456
H68B Cl3B 2.30(2) no . 8_556
C1M H35 3.52(3) no . 7_756
H77 C35 3.580(3) no . 7_756
H77 H35 2.89757(15) no . 7_756
H77 H35B 3.5697(2) no . 7_756
H77 C42 3.407(3) no . 8_456
H77 H42 2.96694(14) no . 8_456
H77 H42A 3.03680(17) no . 8_456
H78 H12 3.45344(16) no . 1_455
H78 H35 3.5947(2) no . 7_756
H78 C43 3.435(2) no . 2_655
H78 C44 3.411(2) no . 2_655
H78 C45 3.443(2) no . 2_655
H78 C46 3.507(2) no . 2_655
H78 C47 3.517(2) no . 2_655
H78 C48 3.503(2) no . 2_655
H79 C15 2.913(2) no . 1_455
H79 H15 3.26339(15) no . 1_455
H79 C16 3.095(2) no . 1_455
H79 C17 3.407(2) no . 1_455
H79 C18 3.581(2) no . 1_455
H79 C19 3.409(2) no . 1_455
H79 C20 3.078(2) no . 1_455
H79 H22 3.33794(19) no . 1_455
C2M H12 3.59(3) no . 1_455
C2M H36 2.92(2) no . 2_655
H80 C12 3.101(2) no . 1_455
H80 H12 2.78853(19) no . 1_455
H80 H14 3.52027(16) no . 1_455
H80 C36 3.015(2) no . 2_655
H80 H36 2.29046(13) no . 2_655
H80 C43 3.422(2) no . 2_655
H80 H43 3.3529(2) no . 2_655
H80 C44 3.519(2) no . 2_655
H81 C35 3.207(3) no . 7_756
H81 H35 2.91991(15) no . 7_756
H81 H35A 2.78470(17) no . 7_756
H81 H35B 3.4219(2) no . 7_756
H81 C36 2.935(2) no . 2_655
H81 H36 2.64945(16) no . 2_655
H81 C37 3.595(2) no . 2_655
H81 C41 3.442(2) no . 2_655
H81 H42 3.54311(18) no . 8_456
C3M H15 3.397(18) no . 1_455
C3M H22 3.467(18) no . 1_455
H82 H42 3.54218(17) no . 8_456
H83 C15 3.174(2) no . 1_455
H83 H15 2.74961(18) no . 1_455
H83 C22 3.401(2) no . 1_455
H83 H22 2.48175(15) no . 1_455
C4M H15 3.35(3) no . 1_455
H84 C26 3.504(2) no . 2_655
H84 H26 3.0782(2) no . 2_655
H84 C27 3.479(2) no . 2_655
H84 C29 3.147(2) no . 2_655
H84 H29 3.4414(2) no . 2_655
H84 C30 3.016(2) no . 2_655
H84 C31 3.406(2) no . 2_655
H85 C8 2.6982(17) no . 1_455
H85 H8 3.1435(2) no . 1_455
H85 C9 3.014(2) no . 1_455
H85 C10 3.182(2) no . 1_455
H85 C11 3.135(2) no . 1_455
H85 C12 2.872(2) no . 1_455
H85 H12 3.41533(16) no . 1_455
H85 C13 2.631(2) no . 1_455
H85 C15 3.449(2) no . 1_455
H85 H15 2.92686(13) no . 1_455
H85 C16 3.397(2) no . 1_455
C5M H1 3.328(17) no . 1_455
C5M H14 3.465(17) no . 2_645
C5M H26 3.272(17) no . 2_655
H86 C1 3.026(2) no . 1_455
H86 H1 2.38764(16) no . 1_455
H86 C6 3.4498(18) no . 1_455
H86 C8 3.2637(18) no . 1_455
H86 H8 3.26429(18) no . 1_455
H86 C9 3.250(2) no . 1_455
H86 H14 3.4837(2) no . 2_645
H86 H14A 3.56911(18) no . 2_645
H86 H14B 3.4311(2) no . 2_645
H86 H15 3.5960(2) no . 1_455
H86 H26 3.08950(15) no . 2_655
H86 H28A 3.4547(2) no . 2_655
H86 H50 3.07640(17) no . 1_455
H87 H1 3.5009(2) no . 1_455
H87 C14 3.179(2) no . 2_645
H87 H14 2.62277(15) no . 2_645
H87 H14A 3.11262(15) no . 2_645
H87 H14B 3.30953(16) no . 2_645
H87 H15 3.19764(18) no . 1_455
H87 H22 3.3779(2) no . 1_455
H87 H29 2.87776(15) no . 1_455
H87 H36 3.57736(19) no . 1_455
H87 H43 3.29541(19) no . 1_455
C6M H26 2.74(3) no . 2_655
C6M H43 3.21(3) no . 1_455
H88 H26 3.56452(17) no . 2_655
H88 C36 3.105(2) no . 1_455
H88 H36 3.4835(2) no . 1_455
H88 C37 3.421(2) no . 1_455
H88 C39 3.550(2) no . 1_455
H88 C40 3.256(2) no . 1_455
H88 C41 3.028(2) no . 1_455
H88 H43 3.29358(15) no . 1_455
H89 H26 2.84635(19) no . 2_655
H89 H28A 3.31717(15) no . 2_655
H89 C41 3.335(2) no . 1_455
H89 C43 2.913(2) no . 1_455
H89 H43 2.48934(16) no . 1_455
H89 C44 3.309(2) no . 1_455
H89 H50 2.78532(16) no . 1_455
H90 C26 2.898(2) no . 2_655
H90 H26 1.99921(9) no . 2_655
H90 C27 3.522(2) no . 2_655
H90 C30 3.272(2) no . 2_655
H90 C31 2.864(2) no . 2_655
H90 H31 2.65331(13) no . 2_655
H90 C32 3.540(2) no . 2_655
H90 H35B 3.5100(2) no . 2_655
C1A H26 3.580(9) no . 2_655
C1A H62 3.510(9) no . 1_455
H75 H26 3.44787(19) no . 2_655
H75 C29 3.061(2) no . 2_655
H75 C30 2.933(2) no . 2_655
H75 C31 2.836(2) no . 2_655
H75 H31 3.3284(2) no . 2_655
H75 C32 2.886(2) no . 2_655
H75 C33 2.989(2) no . 2_655
H75 H33 3.54220(19) no . 2_655
H75 C34 3.090(2) no . 2_655
H75 H35B 3.55134(19) no . 2_655
Cl1A H26 3.266(2) no . 2_655
Cl1A H31 3.480(2) no . 2_655
Cl1A H35B 3.307(2) no . 2_655
Cl1A H62 2.043(2) no . 1_455
Cl1A H62A 3.217(2) no . 1_455
Cl1A H62B 2.711(2) no . 1_455
Cl2A H15 3.338(3) no . 1_455
Cl2A H26 3.365(3) no . 2_655
Cl2A H57B 3.235(3) no . .
Cl3A H22 3.566(3) no . 1_455
Cl3A H29 3.477(3) no . 1_455
Cl3A H42 3.337(3) no . 8_456
Cl3A H42B 3.397(3) no . 8_456
Cl3A H57A 3.398(3) no . .
Cl3A H57B 3.467(3) no . .
C1B H68 3.45(3) no . 8_456
H76 C26 3.580(2) no . 2_655
H76 H26 3.2457(2) no . 2_655
H76 C27 3.269(2) no . 2_655
H76 C29 2.460(2) no . 2_655
H76 H29 2.8477(2) no . 2_655
H76 C30 2.515(2) no . 2_655
H76 C31 2.932(2) no . 2_655
H76 H31 3.5138(2) no . 2_655
H76 C32 3.270(2) no . 2_655
H76 C33 3.196(2) no . 2_655
H76 C34 2.829(2) no . 2_655
H76 H36 3.19436(17) no . 2_655
Cl1B H1 3.388(15) no . 1_455
Cl1B H14 3.595(19) no . 2_645
Cl1B H15 3.53(2) no . 1_455
Cl1B H26 3.28(2) no . 2_655
Cl2B H15 3.54(2) no . 1_455
Cl2B H22 3.44(2) no . 1_455
Cl2B H63 3.45(3) no . .
Cl2B H63B 3.36(3) no . .
Cl2B H68 3.128(19) no . 8_456
Cl2B H68A 3.566(19) no . 8_456
Cl3B H68 2.73(3) no . 8_456
Cl3B H68A 2.60(3) no . 8_456
Cl3B H68B 2.30(2) no . 8_456

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        8Me-[8]CMP
####################################################################### 
# 
# 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_9Me-[9]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054916'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C63 H54'
_chemical_formula_moiety         'C63 H54'
_chemical_formula_weight         811.12
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.263(2)
_cell_length_b                   7.4477(8)
_cell_length_c                   28.978(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.502(3)
_cell_angle_gamma                90.0000
_cell_volume                     4529.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4162
_cell_measurement_theta_min      25.80
_cell_measurement_theta_max      74.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728.00
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            89912
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_theta_max         74.650
_diffrn_reflns_theta_min         4.213
_diffrn_reflns_theta_full        74.650
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8924
_reflns_number_gt                7561
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1502
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         8924
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1090P)²+1.0451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24147(7) 0.7261(2) 0.65935(5) 0.0272(3) Uani 1 4 d . . .
H1 H 0.27752 0.75826 0.68662 0.0326 Uiso 1 4 d . . .
C2 C 0.18202(7) 0.7111(2) 0.66540(5) 0.0270(3) Uani 1 4 d . . .
C3 C 0.12955(7) 0.6691(2) 0.62470(5) 0.0287(3) Uani 1 4 d . . .
H3 H 0.0885 0.66411 0.62794 0.0345 Uiso 1 4 d . . .
C4 C 0.13579(7) 0.6341(2) 0.57926(5) 0.0309(3) Uani 1 4 d . . .
C5 C 0.19624(7) 0.6448(2) 0.57468(5) 0.0303(3) Uani 1 4 d . . .
H5 H 0.20133 0.61746 0.54418 0.0363 Uiso 1 4 d . . .
C6 C 0.24912(7) 0.6951(2) 0.61430(5) 0.0281(3) Uani 1 4 d . . .
C7 C 0.07777(7) 0.5901(3) 0.53582(6) 0.0384(4) Uani 1 4 d . . .
H7A H 0.0645 0.69686 0.51514 0.0576 Uiso 1 4 d . . .
H7B H 0.04305 0.55171 0.54727 0.0576 Uiso 1 4 d . . .
H7C H 0.08804 0.49317 0.51683 0.0576 Uiso 1 4 d . . .
C8 C 0.33786(7) 0.5973(2) 0.58396(5) 0.0273(3) Uani 1 4 d . . .
H8 H 0.31282 0.49743 0.5682 0.0328 Uiso 1 4 d . . .
C9 C 0.31319(7) 0.7206(2) 0.60916(5) 0.0279(3) Uani 1 4 d . . .
C10 C 0.34992(7) 0.8694(2) 0.63084(5) 0.0296(3) Uani 1 4 d . . .
H10 H 0.33364 0.95228 0.64862 0.0355 Uiso 1 4 d . . .
C11 C 0.40993(7) 0.8994(2) 0.62705(5) 0.0299(3) Uani 1 4 d . . .
C12 C 0.43432(7) 0.7716(2) 0.60309(5) 0.0289(3) Uani 1 4 d . . .
H12 H 0.47576 0.78812 0.60122 0.0347 Uiso 1 4 d . . .
C13 C 0.39938(6) 0.6198(2) 0.58175(5) 0.0266(3) Uani 1 4 d . . .
C14 C 0.44636(8) 1.0694(3) 0.64688(6) 0.0380(4) Uani 1 4 d . . .
H14A H 0.43456 1.11305 0.67458 0.0570 Uiso 1 4 d . . .
H14B H 0.43597 1.16092 0.62112 0.0570 Uiso 1 4 d . . .
H14C H 0.4922 1.04445 0.6578 0.0570 Uiso 1 4 d . . .
C15 C 0.49151(6) 0.4353(2) 0.57816(5) 0.0261(3) Uani 1 4 d . . .
H15 H 0.51576 0.48273 0.60924 0.0313 Uiso 1 4 d . . .
C16 C 0.42775(6) 0.4865(2) 0.55686(5) 0.0270(3) Uani 1 4 d . . .
C17 C 0.39273(7) 0.4183(2) 0.51102(5) 0.0290(3) Uani 1 4 d . . .
H17 H 0.34903 0.44936 0.49674 0.0348 Uiso 1 4 d . . .
C18 C 0.42077(7) 0.3052(2) 0.48585(5) 0.0287(3) Uani 1 4 d . . .
C19 C 0.48399(7) 0.2531(2) 0.50831(5) 0.0280(3) Uani 1 4 d . . .
H19 H 0.50289 0.17274 0.49168 0.0336 Uiso 1 4 d . . .
C20 C 0.52029(7) 0.3161(2) 0.55477(5) 0.0268(3) Uani 1 4 d . . .
C21 C 0.38486(7) 0.2542(2) 0.43369(5) 0.0324(3) Uani 1 4 d . . .
H21A H 0.40463 0.14814 0.42479 0.0486 Uiso 1 4 d . . .
H21B H 0.38604 0.35418 0.41201 0.0486 Uiso 1 4 d . . .
H21C H 0.3405 0.22714 0.43026 0.0486 Uiso 1 4 d . . .
C22 C 0.61855(7) 0.2716(2) 0.62843(5) 0.0272(3) Uani 1 4 d . . .
H22 H 0.59509 0.31158 0.6485 0.0327 Uiso 1 4 d . . .
C23 C 0.58822(7) 0.2621(2) 0.57782(5) 0.0267(3) Uani 1 4 d . . .
C24 C 0.62356(7) 0.2033(2) 0.54881(5) 0.0285(3) Uani 1 4 d . . .
H24 H 0.60386 0.19852 0.51427 0.0342 Uiso 1 4 d . . .
C25 C 0.68710(7) 0.1516(2) 0.56964(5) 0.0289(3) Uani 1 4 d . . .
C26 C 0.71577(7) 0.1616(2) 0.61995(5) 0.0286(3) Uani 1 4 d . . .
H26 H 0.75898 0.12572 0.63423 0.0344 Uiso 1 4 d . . .
C27 C 0.68266(7) 0.2235(2) 0.65039(5) 0.0273(3) Uani 1 4 d . . .
C28 C 0.72279(7) 0.0811(2) 0.53730(6) 0.0345(4) Uani 1 4 d . . .
H28A H 0.7191 0.16698 0.51088 0.0518 Uiso 1 4 d . . .
H28B H 0.70462 -0.0345 0.52324 0.0518 Uiso 1 4 d . . .
H28C H 0.76782 0.06498 0.55681 0.0518 Uiso 1 4 d . . .
C29 C 0.68139(7) 0.2388(2) 0.73745(5) 0.0275(3) Uani 1 4 d . . .
H29 H 0.63614 0.23528 0.7254 0.0330 Uiso 1 4 d . . .
C30 C 0.71522(7) 0.2369(2) 0.70440(5) 0.0276(3) Uani 1 4 d . . .
C31 C 0.78162(7) 0.2487(2) 0.72352(5) 0.0298(3) Uani 1 4 d . . .
H31 H 0.80512 0.25444 0.70157 0.0358 Uiso 1 4 d . . .
C32 C 0.81451(7) 0.2521(2) 0.77374(6) 0.0319(3) Uani 1 4 d . . .
C33 C 0.77979(7) 0.2489(2) 0.80534(5) 0.0306(3) Uani 1 4 d . . .
H33 H 0.80159 0.24888 0.83966 0.0367 Uiso 1 4 d . . .
C34 C 0.71339(7) 0.2456(2) 0.78779(5) 0.0278(3) Uani 1 4 d . . .
C35 C 0.88626(7) 0.2635(3) 0.79374(6) 0.0434(4) Uani 1 4 d . . .
H35A H 0.90183 0.32398 0.7699 0.0651 Uiso 1 4 d . . .
H35B H 0.90421 0.14214 0.79988 0.0651 Uiso 1 4 d . . .
H35C H 0.89934 0.33164 0.82443 0.0651 Uiso 1 4 d . . .
C36 C 0.63441(6) 0.3914(2) 0.81984(5) 0.0272(3) Uani 1 4 d . . .
H36 H 0.62351 0.46999 0.79246 0.0327 Uiso 1 4 d . . .
C37 C 0.67920(7) 0.2559(2) 0.82377(5) 0.0284(3) Uani 1 4 d . . .
C38 C 0.69343(7) 0.1366(2) 0.86311(5) 0.0322(3) Uani 1 4 d . . .
H38 H 0.72438 0.04535 0.86634 0.0386 Uiso 1 4 d . . .
C39 C 0.66270(8) 0.1502(2) 0.89765(5) 0.0357(4) Uani 1 4 d . . .
C40 C 0.61942(7) 0.2888(2) 0.89352(5) 0.0335(4) Uani 1 4 d . . .
H40 H 0.59883 0.29879 0.91732 0.0401 Uiso 1 4 d . . .
C41 C 0.60524(6) 0.4138(2) 0.85545(5) 0.0286(3) Uani 1 4 d . . .
C42 C 0.67605(10) 0.0140(3) 0.93836(7) 0.0514(5) Uani 1 4 d . . .
H42A H 0.64447 -0.08272 0.9286 0.0770 Uiso 1 4 d . . .
H42B H 0.67354 0.07229 0.96798 0.0770 Uiso 1 4 d . . .
H42C H 0.71882 -0.03604 0.94496 0.0770 Uiso 1 4 d . . .
C43 C 0.50934(6) 0.5535(2) 0.86924(5) 0.0288(3) Uani 1 4 d . . .
H43 H 0.5055 0.4513 0.88766 0.0345 Uiso 1 4 d . . .
C44 C 0.56041(6) 0.5660(2) 0.85135(5) 0.0285(3) Uani 1 4 d . . .
C45 C 0.56657(7) 0.7230(2) 0.82672(5) 0.0299(3) Uani 1 4 d . . .
H45 H 0.6025 0.73594 0.81627 0.0359 Uiso 1 4 d . . .
C46 C 0.52188(7) 0.8607(2) 0.81704(5) 0.0315(3) Uani 1 4 d . . .
C47 C 0.47057(7) 0.8417(2) 0.83364(5) 0.0310(3) Uani 1 4 d . . .
H47 H 0.43918 0.93344 0.82682 0.0372 Uiso 1 4 d . . .
C48 C 0.46400(7) 0.6908(2) 0.86013(5) 0.0293(3) Uani 1 4 d . . .
C49 C 0.52659(8) 1.0229(2) 0.78756(6) 0.0388(4) Uani 1 4 d . . .
H49A H 0.51084 1.12864 0.80012 0.0582 Uiso 1 4 d . . .
H49B H 0.50084 1.00391 0.75317 0.0582 Uiso 1 4 d . . .
H49C H 0.57117 1.04201 0.79019 0.0582 Uiso 1 4 d . . .
C50 C 0.34718(7) 0.7130(2) 0.83664(5) 0.0282(3) Uani 1 4 d . . .
H50 H 0.34735 0.74813 0.80517 0.0338 Uiso 1 4 d . . .
C51 C 0.40481(7) 0.6742(2) 0.87302(5) 0.0289(3) Uani 1 4 d . . .
C52 C 0.40449(7) 0.6227(2) 0.91913(5) 0.0318(3) Uani 1 4 d . . .
H52 H 0.44332 0.59165 0.94392 0.0382 Uiso 1 4 d . . .
C53 C 0.34730(7) 0.6166(2) 0.92911(5) 0.0319(3) Uani 1 4 d . . .
C54 C 0.29035(7) 0.6570(2) 0.89211(5) 0.0302(3) Uani 1 4 d . . .
H54 H 0.25156 0.654 0.89905 0.0362 Uiso 1 4 d . . .
C55 C 0.28914(7) 0.7017(2) 0.84513(5) 0.0280(3) Uani 1 4 d . . .
C56 C 0.34729(8) 0.5682(3) 0.97952(6) 0.0409(4) Uani 1 4 d . . .
H56A H 0.31996 0.46329 0.97746 0.0614 Uiso 1 4 d . . .
H56B H 0.33104 0.66971 0.99339 0.0614 Uiso 1 4 d . . .
H56C H 0.39084 0.54023 1.00053 0.0614 Uiso 1 4 d . . .
C57 C 0.22820(7) 0.6924(2) 0.75625(5) 0.0264(3) Uani 1 4 d . . .
H57 H 0.26263 0.62654 0.75217 0.0317 Uiso 1 4 d . . .
C58 C 0.22988(7) 0.7372(2) 0.80338(5) 0.0272(3) Uani 1 4 d . . .
C59 C 0.17698(7) 0.8234(2) 0.80900(5) 0.0284(3) Uani 1 4 d . . .
H59 H 0.17691 0.85182 0.84094 0.0340 Uiso 1 4 d . . .
C60 C 0.12426(7) 0.8685(2) 0.76849(5) 0.0289(3) Uani 1 4 d . . .
C61 C 0.12524(7) 0.8274(2) 0.72173(5) 0.0283(3) Uani 1 4 d . . .
H61 H 0.08967 0.85867 0.69398 0.0339 Uiso 1 4 d . . .
C62 C 0.17722(7) 0.7417(2) 0.71486(5) 0.0262(3) Uani 1 4 d . . .
C63 C 0.06872(7) 0.9710(3) 0.77483(6) 0.0348(4) Uani 1 4 d . . .
H63A H 0.05884 1.07486 0.7528 0.0522 Uiso 1 4 d . . .
H63B H 0.08001 1.01223 0.80878 0.0522 Uiso 1 4 d . . .
H63C H 0.0314 0.8922 0.76701 0.0522 Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.396(2) yes . .
C1 C6 1.391(2) yes . .
C2 C3 1.3905(18) yes . .
C2 C62 1.490(2) yes . .
C3 C4 1.394(2) yes . .
C4 C5 1.398(2) yes . .
C4 C7 1.5083(19) yes . .
C5 C6 1.3935(18) yes . .
C6 C9 1.495(2) yes . .
C8 C9 1.395(2) yes . .
C8 C13 1.402(2) yes . .
C9 C10 1.396(2) yes . .
C10 C11 1.395(2) yes . .
C11 C12 1.391(2) yes . .
C11 C14 1.510(2) yes . .
C12 C13 1.395(2) yes . .
C13 C16 1.486(2) yes . .
C15 C16 1.3987(18) yes . .
C15 C20 1.396(2) yes . .
C16 C17 1.3925(18) yes . .
C17 C18 1.391(2) yes . .
C18 C19 1.394(2) yes . .
C18 C21 1.5038(19) yes . .
C19 C20 1.4000(18) yes . .
C20 C23 1.490(2) yes . .
C22 C23 1.3966(19) yes . .
C22 C27 1.401(2) yes . .
C23 C24 1.400(2) yes . .
C24 C25 1.394(2) yes . .
C25 C26 1.3846(19) yes . .
C25 C28 1.511(3) yes . .
C26 C27 1.403(2) yes . .
C27 C30 1.4925(19) yes . .
C29 C30 1.402(2) yes . .
C29 C34 1.3944(18) yes . .
C30 C31 1.397(2) yes . .
C31 C32 1.394(2) yes . .
C32 C33 1.382(3) yes . .
C32 C35 1.509(2) yes . .
C33 C34 1.394(2) yes . .
C34 C37 1.484(2) yes . .
C36 C37 1.396(2) yes . .
C36 C41 1.401(2) yes . .
C37 C38 1.396(2) yes . .
C38 C39 1.392(3) yes . .
C39 C40 1.390(2) yes . .
C39 C42 1.508(3) yes . .
C40 C41 1.397(2) yes . .
C41 C44 1.489(2) yes . .
C43 C44 1.401(2) yes . .
C43 C48 1.399(2) yes . .
C44 C45 1.400(2) yes . .
C45 C46 1.390(2) yes . .
C46 C47 1.387(2) yes . .
C46 C49 1.504(2) yes . .
C47 C48 1.396(2) yes . .
C48 C51 1.490(2) yes . .
C50 C51 1.3921(18) yes . .
C50 C55 1.396(2) yes . .
C51 C52 1.392(2) yes . .
C52 C53 1.397(2) yes . .
C53 C54 1.3928(18) yes . .
C53 C56 1.505(2) yes . .
C54 C55 1.393(2) yes . .
C55 C58 1.4861(18) yes . .
C57 C58 1.394(2) yes . .
C57 C62 1.3973(18) yes . .
C58 C59 1.398(2) yes . .
C59 C60 1.3959(18) yes . .
C60 C61 1.396(2) yes . .
C60 C63 1.516(2) yes . .
C61 C62 1.393(2) yes . .
C1 H1 0.9500(13) no . .
C3 H3 0.9501(17) no . .
C5 H5 0.9499(16) no . .
C7 H7A 0.9799(19) no . .
C7 H7B 0.9801(18) no . .
C7 H7C 0.980(2) no . .
C8 H8 0.9499(15) no . .
C10 H10 0.9500(17) no . .
C12 H12 0.9501(17) no . .
C14 H14A 0.980(2) no . .
C14 H14B 0.9800(18) no . .
C14 H14C 0.9800(17) no . .
C15 H15 0.9501(13) no . .
C17 H17 0.9501(14) no . .
C19 H19 0.9500(17) no . .
C21 H21A 0.9800(17) no . .
C21 H21B 0.9801(17) no . .
C21 H21C 0.9800(16) no . .
C22 H22 0.9501(17) no . .
C24 H24 0.9499(13) no . .
C26 H26 0.9499(14) no . .
C28 H28A 0.9800(18) no . .
C28 H28B 0.9800(17) no . .
C28 H28C 0.9801(14) no . .
C29 H29 0.9500(15) no . .
C31 H31 0.9499(17) no . .
C33 H33 0.9499(13) no . .
C35 H35A 0.980(2) no . .
C35 H35B 0.980(2) no . .
C35 H35C 0.9801(18) no . .
C36 H36 0.9500(15) no . .
C38 H38 0.9501(16) no . .
C40 H40 0.9500(17) no . .
C42 H42A 0.980(2) no . .
C42 H42B 0.980(2) no . .
C42 H42C 0.980(2) no . .
C43 H43 0.9500(16) no . .
C45 H45 0.9500(17) no . .
C47 H47 0.9499(16) no . .
C49 H49A 0.9800(19) no . .
C49 H49B 0.9800(15) no . .
C49 H49C 0.9801(18) no . .
C50 H50 0.9500(15) no . .
C52 H52 0.9499(13) no . .
C54 H54 0.9501(17) no . .
C56 H56A 0.9800(19) no . .
C56 H56B 0.980(2) no . .
C56 H56C 0.9798(15) no . .
C57 H57 0.9500(17) no . .
C59 H59 0.9499(15) no . .
C61 H61 0.9501(13) no . .
C63 H63A 0.9800(18) no . .
C63 H63B 0.9799(17) no . .
C63 H63C 0.9800(16) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 C1 C6 121.51(12) yes . . .
C1 C2 C3 118.34(14) yes . . .
C1 C2 C62 118.94(12) yes . . .
C3 C2 C62 122.72(15) yes . . .
C2 C3 C4 121.52(15) yes . . .
C3 C4 C5 118.80(12) yes . . .
C3 C4 C7 120.09(15) yes . . .
C5 C4 C7 121.10(14) yes . . .
C4 C5 C6 120.82(15) yes . . .
C1 C6 C5 118.91(15) yes . . .
C1 C6 C9 119.49(12) yes . . .
C5 C6 C9 121.59(14) yes . . .
C9 C8 C13 120.43(14) yes . . .
C6 C9 C8 121.62(14) yes . . .
C6 C9 C10 119.40(15) yes . . .
C8 C9 C10 118.97(15) yes . . .
C9 C10 C11 121.63(15) yes . . .
C10 C11 C12 118.27(14) yes . . .
C10 C11 C14 120.76(15) yes . . .
C12 C11 C14 120.94(15) yes . . .
C11 C12 C13 121.55(15) yes . . .
C8 C13 C12 119.03(15) yes . . .
C8 C13 C16 121.48(13) yes . . .
C12 C13 C16 119.49(13) yes . . .
C16 C15 C20 121.46(12) yes . . .
C13 C16 C15 120.07(12) yes . . .
C13 C16 C17 120.89(12) yes . . .
C15 C16 C17 118.95(15) yes . . .
C16 C17 C18 120.98(13) yes . . .
C17 C18 C19 118.93(12) yes . . .
C17 C18 C21 119.93(13) yes . . .
C19 C18 C21 120.92(15) yes . . .
C18 C19 C20 121.60(15) yes . . .
C15 C20 C19 117.99(13) yes . . .
C15 C20 C23 121.05(12) yes . . .
C19 C20 C23 120.94(15) yes . . .
C23 C22 C27 121.74(15) yes . . .
C20 C23 C22 121.31(15) yes . . .
C20 C23 C24 120.34(12) yes . . .
C22 C23 C24 118.34(13) yes . . .
C23 C24 C25 121.27(12) yes . . .
C24 C25 C26 119.03(15) yes . . .
C24 C25 C28 119.68(12) yes . . .
C26 C25 C28 121.26(13) yes . . .
C25 C26 C27 121.71(13) yes . . .
C22 C27 C26 117.88(12) yes . . .
C22 C27 C30 121.57(15) yes . . .
C26 C27 C30 120.55(13) yes . . .
C30 C29 C34 120.77(14) yes . . .
C27 C30 C29 122.23(13) yes . . .
C27 C30 C31 119.94(15) yes . . .
C29 C30 C31 117.83(12) yes . . .
C30 C31 C32 122.18(16) yes . . .
C31 C32 C33 118.45(14) yes . . .
C31 C32 C35 121.45(16) yes . . .
C33 C32 C35 120.08(14) yes . . .
C32 C33 C34 121.22(13) yes . . .
C29 C34 C33 119.45(15) yes . . .
C29 C34 C37 122.29(13) yes . . .
C33 C34 C37 118.23(12) yes . . .
C37 C36 C41 121.34(14) yes . . .
C34 C37 C36 119.98(14) yes . . .
C34 C37 C38 120.75(14) yes . . .
C36 C37 C38 119.19(15) yes . . .
C37 C38 C39 120.61(15) yes . . .
C38 C39 C40 119.02(15) yes . . .
C38 C39 C42 119.86(17) yes . . .
C40 C39 C42 121.12(17) yes . . .
C39 C40 C41 122.04(16) yes . . .
C36 C41 C40 117.67(14) yes . . .
C36 C41 C44 119.68(13) yes . . .
C40 C41 C44 122.64(15) yes . . .
C44 C43 C48 120.35(15) yes . . .
C41 C44 C43 121.67(14) yes . . .
C41 C44 C45 119.97(14) yes . . .
C43 C44 C45 118.27(14) yes . . .
C44 C45 C46 122.22(16) yes . . .
C45 C46 C47 118.15(15) yes . . .
C45 C46 C49 121.75(16) yes . . .
C47 C46 C49 120.05(14) yes . . .
C46 C47 C48 121.50(15) yes . . .
C43 C48 C47 119.39(16) yes . . .
C43 C48 C51 122.33(15) yes . . .
C47 C48 C51 117.95(14) yes . . .
C51 C50 C55 121.82(14) yes . . .
C48 C51 C50 117.48(14) yes . . .
C48 C51 C52 123.49(12) yes . . .
C50 C51 C52 119.03(15) yes . . .
C51 C52 C53 120.30(12) yes . . .
C52 C53 C54 119.46(14) yes . . .
C52 C53 C56 120.28(12) yes . . .
C54 C53 C56 120.26(15) yes . . .
C53 C54 C55 121.30(15) yes . . .
C50 C55 C54 118.00(12) yes . . .
C50 C55 C58 117.91(14) yes . . .
C54 C55 C58 124.09(15) yes . . .
C58 C57 C62 121.76(15) yes . . .
C55 C58 C57 118.75(14) yes . . .
C55 C58 C59 122.72(14) yes . . .
C57 C58 C59 118.43(12) yes . . .
C58 C59 C60 121.14(14) yes . . .
C59 C60 C61 118.83(15) yes . . .
C59 C60 C63 120.68(14) yes . . .
C61 C60 C63 120.38(12) yes . . .
C60 C61 C62 121.47(12) yes . . .
C2 C62 C57 119.14(14) yes . . .
C2 C62 C61 122.50(12) yes . . .
C57 C62 C61 118.24(14) yes . . .
H1 C1 C2 119.26(15) no . . .
H1 C1 C6 119.23(16) no . . .
C2 C3 H3 119.23(15) no . . .
H3 C3 C4 119.24(12) no . . .
C4 C5 H5 119.59(13) no . . .
H5 C5 C6 119.59(16) no . . .
C4 C7 H7A 109.48(16) no . . .
C4 C7 H7B 109.47(15) no . . .
C4 C7 H7C 109.48(14) no . . .
H7A C7 H7B 109.45(16) no . . .
H7A C7 H7C 109.48(17) no . . .
H7B C7 H7C 109.47(18) no . . .
H8 C8 C9 119.77(16) no . . .
H8 C8 C13 119.79(16) no . . .
C9 C10 H10 119.19(16) no . . .
H10 C10 C11 119.18(15) no . . .
C11 C12 H12 119.22(15) no . . .
H12 C12 C13 119.22(16) no . . .
C11 C14 H14A 109.47(17) no . . .
C11 C14 H14B 109.47(13) no . . .
C11 C14 H14C 109.47(16) no . . .
H14A C14 H14B 109.47(18) no . . .
H14A C14 H14C 109.48(14) no . . .
H14B C14 H14C 109.46(19) no . . .
H15 C15 C16 119.27(15) no . . .
H15 C15 C20 119.28(12) no . . .
C16 C17 H17 119.49(16) no . . .
H17 C17 C18 119.52(13) no . . .
C18 C19 H19 119.19(13) no . . .
H19 C19 C20 119.20(14) no . . .
C18 C21 H21A 109.48(12) no . . .
C18 C21 H21B 109.48(14) no . . .
C18 C21 H21C 109.49(15) no . . .
H21A C21 H21B 109.46(16) no . . .
H21A C21 H21C 109.47(16) no . . .
H21B C21 H21C 109.46(13) no . . .
H22 C22 C23 119.12(14) no . . .
H22 C22 C27 119.13(13) no . . .
C23 C24 H24 119.35(14) no . . .
H24 C24 C25 119.38(16) no . . .
C25 C26 H26 119.16(17) no . . .
H26 C26 C27 119.13(13) no . . .
C25 C28 H28A 109.47(15) no . . .
C25 C28 H28B 109.48(15) no . . .
C25 C28 H28C 109.46(14) no . . .
H28A C28 H28B 109.47(15) no . . .
H28A C28 H28C 109.47(17) no . . .
H28B C28 H28C 109.47(16) no . . .
H29 C29 C30 119.61(13) no . . .
H29 C29 C34 119.62(17) no . . .
C30 C31 H31 118.92(13) no . . .
H31 C31 C32 118.91(14) no . . .
C32 C33 H33 119.37(14) no . . .
H33 C33 C34 119.40(17) no . . .
C32 C35 H35A 109.46(14) no . . .
C32 C35 H35B 109.48(17) no . . .
C32 C35 H35C 109.47(16) no . . .
H35A C35 H35B 109.47(19) no . . .
H35A C35 H35C 109.5(2) no . . .
H35B C35 H35C 109.47(15) no . . .
H36 C36 C37 119.32(16) no . . .
H36 C36 C41 119.34(14) no . . .
C37 C38 H38 119.69(17) no . . .
H38 C38 C39 119.71(15) no . . .
C39 C40 H40 118.99(16) no . . .
H40 C40 C41 118.97(16) no . . .
C39 C42 H42A 109.49(15) no . . .
C39 C42 H42B 109.47(19) no . . .
C39 C42 H42C 109.5(2) no . . .
H42A C42 H42B 109.5(2) no . . .
H42A C42 H42C 109.5(2) no . . .
H42B C42 H42C 109.47(16) no . . .
H43 C43 C44 119.82(15) no . . .
H43 C43 C48 119.82(15) no . . .
C44 C45 H45 118.89(15) no . . .
H45 C45 C46 118.89(16) no . . .
C46 C47 H47 119.24(16) no . . .
H47 C47 C48 119.26(17) no . . .
C46 C49 H49A 109.47(17) no . . .
C46 C49 H49B 109.48(15) no . . .
C46 C49 H49C 109.46(14) no . . .
H49A C49 H49B 109.48(15) no . . .
H49A C49 H49C 109.46(16) no . . .
H49B C49 H49C 109.48(19) no . . .
H50 C50 C51 119.09(16) no . . .
H50 C50 C55 119.09(13) no . . .
C51 C52 H52 119.86(16) no . . .
H52 C52 C53 119.84(15) no . . .
C53 C54 H54 119.35(15) no . . .
H54 C54 C55 119.35(13) no . . .
C53 C56 H56A 109.45(14) no . . .
C53 C56 H56B 109.47(16) no . . .
C53 C56 H56C 109.47(17) no . . .
H56A C56 H56B 109.47(19) no . . .
H56A C56 H56C 109.48(18) no . . .
H56B C56 H56C 109.48(16) no . . .
H57 C57 C58 119.12(12) no . . .
H57 C57 C62 119.12(15) no . . .
C58 C59 H59 119.42(12) no . . .
H59 C59 C60 119.43(16) no . . .
C60 C61 H61 119.28(16) no . . .
H61 C61 C62 119.26(15) no . . .
C60 C63 H63A 109.47(16) no . . .
C60 C63 H63B 109.47(12) no . . .
C60 C63 H63C 109.47(16) no . . .
H63A C63 H63B 109.47(18) no . . .
H63A C63 H63C 109.48(13) no . . .
H63B C63 H63C 109.47(18) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C6 C5 -1.2(2) no . . . .
C2 C1 C6 C9 177.40(12) no . . . .
C6 C1 C2 C3 -1.9(2) no . . . .
C6 C1 C2 C62 178.53(12) no . . . .
C1 C2 C3 C4 3.0(2) no . . . .
C1 C2 C62 C57 -33.3(2) no . . . .
C1 C2 C62 C61 142.88(14) no . . . .
C3 C2 C62 C57 147.16(14) no . . . .
C3 C2 C62 C61 -36.7(2) no . . . .
C62 C2 C3 C4 -177.41(12) no . . . .
C2 C3 C4 C5 -1.1(2) no . . . .
C2 C3 C4 C7 -179.63(13) no . . . .
C3 C4 C5 C6 -2.0(2) no . . . .
C7 C4 C5 C6 176.47(14) no . . . .
C4 C5 C6 C1 3.1(2) no . . . .
C4 C5 C6 C9 -175.37(13) no . . . .
C1 C6 C9 C8 136.25(14) no . . . .
C1 C6 C9 C10 -42.51(19) no . . . .
C5 C6 C9 C8 -45.2(2) no . . . .
C5 C6 C9 C10 136.00(14) no . . . .
C9 C8 C13 C12 -3.0(2) no . . . .
C9 C8 C13 C16 177.51(11) no . . . .
C13 C8 C9 C6 -176.84(11) no . . . .
C13 C8 C9 C10 1.9(2) no . . . .
C6 C9 C10 C11 -179.89(11) no . . . .
C8 C9 C10 C11 1.3(2) no . . . .
C9 C10 C11 C12 -3.3(2) no . . . .
C9 C10 C11 C14 174.53(11) no . . . .
C10 C11 C12 C13 2.2(2) no . . . .
C14 C11 C12 C13 -175.68(12) no . . . .
C11 C12 C13 C8 1.0(2) no . . . .
C11 C12 C13 C16 -179.58(11) no . . . .
C8 C13 C16 C15 -138.00(13) no . . . .
C8 C13 C16 C17 45.6(2) no . . . .
C12 C13 C16 C15 42.6(2) no . . . .
C12 C13 C16 C17 -133.90(13) no . . . .
C16 C15 C20 C19 2.0(2) no . . . .
C16 C15 C20 C23 -179.87(13) no . . . .
C20 C15 C16 C13 -177.33(13) no . . . .
C20 C15 C16 C17 -0.8(2) no . . . .
C13 C16 C17 C18 174.56(13) no . . . .
C15 C16 C17 C18 -1.9(2) no . . . .
C16 C17 C18 C19 3.3(2) no . . . .
C16 C17 C18 C21 -171.41(13) no . . . .
C17 C18 C19 C20 -2.0(2) no . . . .
C21 C18 C19 C20 172.64(13) no . . . .
C18 C19 C20 C15 -0.6(2) no . . . .
C18 C19 C20 C23 -178.69(13) no . . . .
C15 C20 C23 C22 23.6(2) no . . . .
C15 C20 C23 C24 -155.25(14) no . . . .
C19 C20 C23 C22 -158.33(14) no . . . .
C19 C20 C23 C24 22.8(2) no . . . .
C23 C22 C27 C26 -1.2(2) no . . . .
C23 C22 C27 C30 178.86(13) no . . . .
C27 C22 C23 C20 -179.08(13) no . . . .
C27 C22 C23 C24 -0.2(2) no . . . .
C20 C23 C24 C25 -179.77(13) no . . . .
C22 C23 C24 C25 1.3(2) no . . . .
C23 C24 C25 C26 -1.0(2) no . . . .
C23 C24 C25 C28 177.30(13) no . . . .
C24 C25 C26 C27 -0.4(2) no . . . .
C28 C25 C26 C27 -178.70(13) no . . . .
C25 C26 C27 C22 1.5(2) no . . . .
C25 C26 C27 C30 -178.57(13) no . . . .
C22 C27 C30 C29 21.8(2) no . . . .
C22 C27 C30 C31 -158.10(14) no . . . .
C26 C27 C30 C29 -158.20(14) no . . . .
C26 C27 C30 C31 21.9(2) no . . . .
C30 C29 C34 C33 -0.6(2) no . . . .
C30 C29 C34 C37 177.23(13) no . . . .
C34 C29 C30 C27 177.92(13) no . . . .
C34 C29 C30 C31 -2.2(2) no . . . .
C27 C30 C31 C32 -176.62(13) no . . . .
C29 C30 C31 C32 3.5(2) no . . . .
C30 C31 C32 C33 -1.8(2) no . . . .
C30 C31 C32 C35 179.55(13) no . . . .
C31 C32 C33 C34 -1.2(2) no . . . .
C35 C32 C33 C34 177.43(15) no . . . .
C32 C33 C34 C29 2.4(2) no . . . .
C32 C33 C34 C37 -175.55(13) no . . . .
C29 C34 C37 C36 -54.3(2) no . . . .
C29 C34 C37 C38 128.82(14) no . . . .
C33 C34 C37 C36 123.60(14) no . . . .
C33 C34 C37 C38 -53.3(2) no . . . .
C37 C36 C41 C40 -3.99(19) no . . . .
C37 C36 C41 C44 176.65(11) no . . . .
C41 C36 C37 C34 -174.64(11) no . . . .
C41 C36 C37 C38 2.3(2) no . . . .
C34 C37 C38 C39 177.97(11) no . . . .
C36 C37 C38 C39 1.1(2) no . . . .
C37 C38 C39 C40 -2.5(2) no . . . .
C37 C38 C39 C42 176.66(12) no . . . .
C38 C39 C40 C41 0.7(2) no . . . .
C42 C39 C40 C41 -178.46(13) no . . . .
C39 C40 C41 C36 2.5(2) no . . . .
C39 C40 C41 C44 -178.18(12) no . . . .
C36 C41 C44 C43 149.59(12) no . . . .
C36 C41 C44 C45 -26.79(17) no . . . .
C40 C41 C44 C43 -29.74(19) no . . . .
C40 C41 C44 C45 153.88(12) no . . . .
C44 C43 C48 C47 -0.91(19) no . . . .
C44 C43 C48 C51 172.39(11) no . . . .
C48 C43 C44 C41 -172.93(11) no . . . .
C48 C43 C44 C45 3.51(18) no . . . .
C41 C44 C45 C46 172.58(10) no . . . .
C43 C44 C45 C46 -3.93(19) no . . . .
C44 C45 C46 C47 1.62(19) no . . . .
C44 C45 C46 C49 -175.72(11) no . . . .
C45 C46 C47 C48 1.14(19) no . . . .
C49 C46 C47 C48 178.52(11) no . . . .
C46 C47 C48 C43 -1.48(19) no . . . .
C46 C47 C48 C51 -175.08(11) no . . . .
C43 C48 C51 C50 -129.08(14) no . . . .
C43 C48 C51 C52 51.1(2) no . . . .
C47 C48 C51 C50 44.32(19) no . . . .
C47 C48 C51 C52 -135.53(14) no . . . .
C51 C50 C55 C54 2.6(2) no . . . .
C51 C50 C55 C58 -177.13(13) no . . . .
C55 C50 C51 C48 -179.87(13) no . . . .
C55 C50 C51 C52 -0.0(2) no . . . .
C48 C51 C52 C53 177.56(13) no . . . .
C50 C51 C52 C53 -2.3(2) no . . . .
C51 C52 C53 C54 2.0(2) no . . . .
C51 C52 C53 C56 -177.52(13) no . . . .
C52 C53 C54 C55 0.7(2) no . . . .
C56 C53 C54 C55 -179.84(14) no . . . .
C53 C54 C55 C50 -2.9(2) no . . . .
C53 C54 C55 C58 176.79(13) no . . . .
C50 C55 C58 C57 31.7(2) no . . . .
C50 C55 C58 C59 -144.49(14) no . . . .
C54 C55 C58 C57 -148.02(15) no . . . .
C54 C55 C58 C59 35.8(2) no . . . .
C58 C57 C62 C2 172.04(13) no . . . .
C58 C57 C62 C61 -4.3(2) no . . . .
C62 C57 C58 C55 -172.06(13) no . . . .
C62 C57 C58 C59 4.2(2) no . . . .
C55 C58 C59 C60 174.38(13) no . . . .
C57 C58 C59 C60 -1.8(2) no . . . .
C58 C59 C60 C61 -0.6(2) no . . . .
C58 C59 C60 C63 -176.63(13) no . . . .
C59 C60 C61 C62 0.5(2) no . . . .
C63 C60 C61 C62 176.61(13) no . . . .
C60 C61 C62 C2 -174.36(13) no . . . .
C60 C61 C62 C57 1.8(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 2.7831(18) no . .
C1 C10 2.997(2) no . .
C1 C57 2.931(2) no . .
C2 C5 2.795(2) no . .
C3 C6 2.784(2) no . .
C3 C61 3.080(2) no . .
C5 C8 3.094(2) no . .
C8 C11 2.803(2) no . .
C8 C17 3.076(2) no . .
C9 C12 2.786(2) no . .
C10 C13 2.782(2) no . .
C12 C15 3.005(2) no . .
C15 C18 2.7859(19) no . .
C15 C22 2.9763(19) no . .
C16 C19 2.783(2) no . .
C17 C20 2.801(2) no . .
C19 C24 2.955(2) no . .
C22 C25 2.787(2) no . .
C22 C29 3.0077(19) no . .
C23 C26 2.793(2) no . .
C24 C27 2.7987(19) no . .
C26 C31 2.9392(19) no . .
C29 C32 2.796(2) no . .
C29 C36 3.123(2) no . .
C30 C33 2.7969(19) no . .
C31 C34 2.769(2) no . .
C33 C36 3.562(2) no . .
C33 C38 3.057(2) no . .
C36 C39 2.786(2) no . .
C36 C45 2.936(2) no . .
C37 C40 2.777(2) no . .
C38 C41 2.806(2) no . .
C40 C43 3.039(2) no . .
C43 C46 2.807(2) no . .
C43 C52 3.171(2) no . .
C44 C47 2.792(2) no . .
C45 C48 2.772(2) no . .
C47 C50 2.938(2) no . .
C50 C53 2.773(2) no . .
C50 C57 2.8891(18) no . .
C51 C54 2.785(2) no . .
C52 C55 2.8040(18) no . .
C54 C59 3.1062(19) no . .
C57 C60 2.784(2) no . .
C58 C61 2.7922(18) no . .
C59 C62 2.797(2) no . .
C1 C54 3.510(2) no . 2_556
C1 C59 3.467(2) no . 2_546
C3 C50 3.560(2) no . 2_546
C3 C52 3.600(2) no . 2_556
C5 C56 3.512(3) no . 2_556
C6 C54 3.540(2) no . 2_556
C6 C59 3.587(2) no . 2_546
C15 C19 3.588(2) no . 3_666
C17 C24 3.265(2) no . 3_666
C18 C20 3.477(2) no . 3_666
C19 C15 3.588(2) no . 3_666
C20 C18 3.477(2) no . 3_666
C21 C24 3.459(2) no . 3_656
C21 C25 3.407(2) no . 3_656
C24 C17 3.265(2) no . 3_666
C24 C21 3.459(2) no . 3_656
C25 C21 3.407(2) no . 3_656
C36 C49 3.559(2) no . 1_545
C49 C36 3.559(2) no . 1_565
C50 C3 3.560(2) no . 2_556
C50 C61 3.489(2) no . 2_546
C52 C3 3.600(2) no . 2_546
C54 C1 3.510(2) no . 2_546
C54 C6 3.540(2) no . 2_546
C56 C5 3.512(3) no . 2_546
C59 C1 3.467(2) no . 2_556
C59 C6 3.587(2) no . 2_556
C61 C50 3.489(2) no . 2_556
C1 H3 3.2512(15) no . .
C1 H5 3.2558(14) no . .
C1 H10 2.7514(16) no . .
C1 H57 2.6759(15) no . .
H1 C3 3.2506(14) no . .
H1 C5 3.2544(13) no . .
H1 C9 2.6340(17) no . .
H1 C10 2.7632(17) no . .
H1 H10 2.40420(14) no . .
H1 H50 3.2647(3) no . .
H1 C57 2.6452(17) no . .
H1 H57 2.25850(18) no . .
H1 C62 2.6251(17) no . .
C2 H57 2.6318(13) no . .
C2 H61 2.6941(17) no . .
C3 H5 3.2612(17) no . .
C3 H7A 3.0249(13) no . .
C3 H7B 2.5734(13) no . .
C3 H7C 3.2269(15) no . .
C3 H61 2.8288(17) no . .
H3 C5 3.2600(18) no . .
H3 C7 2.6573(18) no . .
H3 H7A 3.1406(3) no . .
H3 H7B 2.3685(2) no . .
H3 H7C 3.4591(3) no . .
H3 C61 2.8375(14) no . .
H3 H61 2.39361(18) no . .
H3 C62 2.6940(13) no . .
C5 H7A 2.8897(14) no . .
C5 H7B 3.3067(16) no . .
C5 H7C 2.6818(14) no . .
C5 H8 2.8813(17) no . .
H5 C7 2.6874(16) no . .
H5 H7A 2.9370(3) no . .
H5 H7B 3.5883(3) no . .
H5 H7C 2.5518(2) no . .
H5 C8 2.8724(15) no . .
H5 H8 2.5082(2) no . .
H5 C9 2.6844(13) no . .
C6 H8 2.6885(17) no . .
C6 H10 2.6360(15) no . .
C8 H10 3.2600(16) no . .
C8 H12 3.2666(16) no . .
C8 H17 2.8431(16) no . .
H8 C10 3.2635(16) no . .
H8 C12 3.2684(15) no . .
H8 C16 2.6875(15) no . .
H8 C17 2.8682(17) no . .
H8 H17 2.4861(2) no . .
C10 H12 3.2492(17) no . .
C10 H14A 2.6183(15) no . .
C10 H14B 2.9704(17) no . .
C10 H14C 3.2698(16) no . .
H10 C12 3.2481(17) no . .
H10 C14 2.6730(19) no . .
H10 H14A 2.43293(18) no . .
H10 H14B 3.0744(2) no . .
H10 H14C 3.5180(3) no . .
C12 H14A 3.2789(16) no . .
C12 H14B 2.9443(17) no . .
C12 H14C 2.6343(15) no . .
C12 H15 2.7806(16) no . .
H12 C14 2.6729(19) no . .
H12 H14A 3.5382(2) no . .
H12 H14B 3.0278(3) no . .
H12 H14C 2.46293(19) no . .
H12 C15 2.7622(16) no . .
H12 H15 2.4253(2) no . .
H12 C16 2.6313(15) no . .
C13 H15 2.6479(13) no . .
C13 H17 2.6631(14) no . .
C14 H49B 2.9498(16) no . .
H14A C49 3.2997(15) no . .
H14A H49A 3.4651(3) no . .
H14A H49B 2.40433(19) no . .
H14C C49 3.5817(18) no . .
H14C H49B 2.7223(3) no . .
C15 H17 3.2623(12) no . .
C15 H19 3.2546(16) no . .
C15 H22 2.6802(12) no . .
H15 C17 3.2602(13) no . .
H15 C19 3.2556(15) no . .
H15 C22 2.6777(15) no . .
H15 H22 2.16720(14) no . .
H15 C23 2.6667(17) no . .
C17 H19 3.2542(17) no . .
C17 H21A 3.2868(16) no . .
C17 H21B 2.8629(15) no . .
C17 H21C 2.6529(14) no . .
H17 C19 3.2565(16) no . .
H17 C21 2.6570(17) no . .
H17 H21A 3.5546(2) no . .
H17 H21B 2.9259(2) no . .
H17 H21C 2.49843(19) no . .
C19 H21A 2.5951(13) no . .
C19 H21B 3.0078(13) no . .
C19 H21C 3.2455(13) no . .
C19 H24 2.6474(16) no . .
H19 C21 2.6737(14) no . .
H19 H21A 2.39688(18) no . .
H19 H21B 3.1486(2) no . .
H19 H21C 3.4794(3) no . .
H19 C23 2.6678(13) no . .
H19 C24 2.6533(13) no . .
H19 H24 2.1298(2) no . .
C20 H22 2.6705(13) no . .
C20 H24 2.6579(17) no . .
C22 H24 3.2595(15) no . .
C22 H26 3.2606(16) no . .
C22 H29 2.7180(15) no . .
H22 C24 3.2588(16) no . .
H22 C26 3.2610(17) no . .
H22 C29 2.7061(13) no . .
H22 H29 2.1827(2) no . .
H22 C30 2.6820(14) no . .
C24 H26 3.2508(13) no . .
C24 H28A 2.7141(17) no . .
C24 H28B 2.7991(17) no . .
C24 H28C 3.3065(16) no . .
H24 C26 3.2507(13) no . .
H24 C28 2.6536(16) no . .
H24 H28A 2.6106(2) no . .
H24 H28B 2.7789(2) no . .
H24 H28C 3.5817(3) no . .
C26 H28A 3.1864(16) no . .
C26 H28B 3.0959(16) no . .
C26 H28C 2.5738(17) no . .
C26 H31 2.6244(13) no . .
H26 C28 2.6718(17) no . .
H26 H28A 3.3971(4) no . .
H26 H28B 3.2610(3) no . .
H26 H28C 2.3604(2) no . .
H26 C30 2.6632(17) no . .
H26 C31 2.6299(15) no . .
H26 H31 2.10802(17) no . .
C27 H29 2.7034(17) no . .
C27 H31 2.6431(14) no . .
C29 H31 3.2550(17) no . .
C29 H33 3.2630(13) no . .
C29 H36 2.9221(17) no . .
H29 C31 3.2589(17) no . .
H29 C33 3.2646(13) no . .
H29 C36 2.9855(16) no . .
H29 H36 2.6974(2) no . .
H29 C37 2.6914(14) no . .
C31 H33 3.2443(15) no . .
C31 H35A 2.6233(14) no . .
C31 H35B 2.9903(13) no . .
C31 H35C 3.2687(13) no . .
H31 C33 3.2395(16) no . .
H31 C35 2.6795(15) no . .
H31 H35A 2.44502(18) no . .
H31 H35B 3.0799(2) no . .
H31 H35C 3.5242(3) no . .
C33 H35A 3.2577(17) no . .
C33 H35B 2.9364(17) no . .
C33 H35C 2.6051(16) no . .
C33 H38 2.8983(17) no . .
H33 C35 2.6477(19) no . .
H33 H35A 3.5202(2) no . .
H33 H35B 2.9898(2) no . .
H33 H35C 2.43964(19) no . .
H33 C37 2.6080(16) no . .
H33 C38 2.8375(17) no . .
H33 H38 2.59567(16) no . .
C34 H36 2.6449(16) no . .
C34 H38 2.6635(15) no . .
C36 H38 3.2662(14) no . .
C36 H40 3.2522(16) no . .
C36 H45 2.6553(16) no . .
H36 C38 3.2636(15) no . .
H36 C40 3.2533(16) no . .
H36 C44 2.6453(16) no . .
H36 C45 2.6428(17) no . .
H36 H45 2.19853(19) no . .
C38 H40 3.2513(18) no . .
C38 H42A 2.9731(17) no . .
C38 H42B 3.2495(16) no . .
C38 H42C 2.5892(15) no . .
H38 C40 3.2552(18) no . .
H38 C42 2.658(2) no . .
H38 H42A 3.0778(2) no . .
H38 H42B 3.4960(3) no . .
H38 H42C 2.4003(2) no . .
C40 H42A 2.9361(18) no . .
C40 H42B 2.6403(15) no . .
C40 H42C 3.2816(16) no . .
C40 H43 2.7638(17) no . .
H40 C42 2.669(2) no . .
H40 H42A 2.9985(3) no . .
H40 H42B 2.47728(16) no . .
H40 H42C 3.5451(3) no . .
H40 C43 2.7671(14) no . .
H40 H43 2.27019(16) no . .
H40 C44 2.6936(15) no . .
C41 H43 2.6951(16) no . .
C41 H45 2.6463(16) no . .
C43 H45 3.2602(16) no . .
C43 H47 3.2671(16) no . .
C43 H52 3.0080(16) no . .
H43 C45 3.2658(17) no . .
H43 C47 3.2703(16) no . .
H43 C51 2.7065(16) no . .
H43 C52 2.9812(17) no . .
H43 H52 2.67837(17) no . .
C45 H47 3.2411(17) no . .
C45 H49A 3.2589(16) no . .
C45 H49B 2.9963(15) no . .
C45 H49C 2.6167(16) no . .
H45 C47 3.2384(17) no . .
H45 C49 2.6792(17) no . .
H45 H49A 3.5071(3) no . .
H45 H49B 3.1122(2) no . .
H45 H49C 2.4294(2) no . .
C47 H49A 2.6261(17) no . .
C47 H49B 2.8984(17) no . .
C47 H49C 3.2727(17) no . .
C47 H50 2.6796(15) no . .
H47 C49 2.646(2) no . .
H47 H49A 2.46607(15) no . .
H47 H49B 2.9446(2) no . .
H47 H49C 3.5352(3) no . .
H47 C50 2.7131(16) no . .
H47 H50 2.37099(17) no . .
H47 C51 2.6059(17) no . .
C48 H50 2.5887(14) no . .
C48 H52 2.7202(16) no . .
C50 H52 3.2587(13) no . .
C50 H54 3.2505(18) no . .
C50 H57 2.6216(13) no . .
H50 C52 3.2544(14) no . .
H50 C54 3.2485(17) no . .
H50 C57 2.5899(14) no . .
H50 H57 2.19139(15) no . .
H50 C58 2.5996(16) no . .
C52 H54 3.2653(16) no . .
C52 H56A 3.1516(17) no . .
C52 H56B 3.1267(17) no . .
C52 H56C 2.5519(16) no . .
H52 C54 3.2673(14) no . .
H52 C56 2.672(2) no . .
H52 H56A 3.3441(2) no . .
H52 H56B 3.3218(2) no . .
H52 H56C 2.34147(17) no . .
C54 H56A 2.7467(15) no . .
C54 H56B 2.7691(14) no . .
C54 H56C 3.3074(13) no . .
C54 H59 2.8604(14) no . .
H54 C56 2.6589(15) no . .
H54 H56A 2.68120(19) no . .
H54 H56B 2.7182(2) no . .
H54 H56C 3.5906(3) no . .
H54 C58 2.7221(15) no . .
H54 C59 2.8750(13) no . .
H54 H59 2.42892(15) no . .
C55 H57 2.6185(15) no . .
C55 H59 2.7028(16) no . .
C57 H59 3.2570(17) no . .
C57 H61 3.2536(14) no . .
H57 C59 3.2550(17) no . .
H57 C61 3.2513(15) no . .
C59 H61 3.2605(13) no . .
C59 H63A 3.1963(15) no . .
C59 H63B 2.5746(16) no . .
C59 H63C 3.1007(15) no . .
H59 C61 3.2613(14) no . .
H59 C63 2.6793(14) no . .
H59 H63A 3.4220(2) no . .
H59 H63B 2.36798(17) no . .
H59 H63C 3.2466(3) no . .
C61 H63A 2.6982(17) no . .
C61 H63B 3.3117(17) no . .
C61 H63C 2.8547(17) no . .
H61 C63 2.6714(19) no . .
H61 H63A 2.59807(17) no . .
H61 H63B 3.5915(3) no . .
H61 H63C 2.8385(2) no . .
C1 H59 3.3292(16) no . 2_546
H1 H57 3.5393(3) no . 2_556
H1 C58 3.5872(16) no . 2_556
H1 C59 3.3829(17) no . 2_546
H1 H59 3.3721(3) no . 2_546
C2 H47 3.4660(16) no . 2_546
C3 H43 3.5870(16) no . 2_556
C3 H47 2.9716(17) no . 2_546
H3 H43 2.9201(2) no . 2_556
H3 C47 3.1166(17) no . 2_546
H3 H47 2.36414(16) no . 2_546
H3 H49A 3.5193(2) no . 2_546
C4 H56A 3.2807(17) no . 2_556
C5 H42B 3.3744(15) no . 4_454
C5 H56A 2.7704(16) no . 2_556
H5 H28A 3.18565(19) no . 3_666
H5 C42 3.086(2) no . 4_454
H5 H42A 3.1712(3) no . 4_454
H5 H42B 2.5186(2) no . 4_454
H5 H42C 3.0877(3) no . 4_454
H5 C56 3.524(2) no . 2_556
H5 H56A 2.6558(3) no . 2_556
H5 H56B 3.5073(3) no . 2_546
C6 H54 3.4390(16) no . 2_556
C6 H56A 3.2702(14) no . 2_556
C6 H59 3.0830(15) no . 2_546
C7 H7B 3.1343(14) no . 3_566
C7 H7C 3.5466(15) no . 3_566
C7 H42B 3.5598(19) no . 4_454
H7A H7B 3.0887(2) no . 3_566
H7A H7C 3.5062(3) no . 3_566
H7A H52 3.1970(3) no . 2_556
H7A H52 3.2095(2) no . 4_464
H7A C56 3.366(2) no . 2_556
H7A H56A 3.1987(2) no . 2_556
H7A H56C 2.8348(3) no . 2_556
H7B C7 3.1343(14) no . 3_566
H7B H7A 3.0887(2) no . 3_566
H7B H7B 2.8752(2) no . 3_566
H7B H7C 2.9086(2) no . 3_566
H7B C51 3.5776(15) no . 2_546
H7B C52 3.4294(16) no . 2_546
H7B H52 3.4418(4) no . 2_546
H7C C7 3.5466(15) no . 3_566
H7C H7A 3.5062(3) no . 3_566
H7C H7B 2.9086(2) no . 3_566
H7C C42 3.462(2) no . 4_454
H7C H42A 3.2718(3) no . 4_454
H7C H42B 2.76837(19) no . 4_454
H7C C52 3.2981(16) no . 2_546
H7C H52 3.3547(3) no . 2_546
H7C C53 3.2995(16) no . 2_546
H7C C56 3.464(2) no . 2_546
H7C H56B 3.0810(2) no . 2_546
H7C H56C 3.4658(4) no . 2_546
C8 H28A 3.1491(14) no . 3_666
C8 H59 2.9435(16) no . 2_546
C8 H63B 3.1001(13) no . 2_546
H8 H28A 3.3039(3) no . 3_666
H8 H42B 3.5080(3) no . 4_454
H8 H42C 3.4966(3) no . 4_454
H8 H54 3.2257(2) no . 2_546
H8 H59 2.7855(3) no . 2_546
H8 H63B 3.5685(3) no . 2_546
C9 H28A 3.4130(15) no . 3_666
C9 H54 3.5108(17) no . 2_556
C9 H59 3.0772(16) no . 2_546
C9 H63B 3.1529(14) no . 2_546
C10 H54 3.0068(16) no . 2_556
C10 H63B 3.2785(15) no . 2_546
H10 C54 3.0269(15) no . 2_556
H10 H54 2.45228(16) no . 2_556
H10 C55 3.3594(16) no . 2_556
H10 C58 3.1228(17) no . 2_556
H10 C59 3.0658(17) no . 2_556
H10 H59 3.0081(3) no . 2_556
C11 H63B 3.3977(16) no . 2_546
C12 H19 3.4973(17) no . 3_666
C12 H24 3.2261(15) no . 3_666
C12 H63B 3.3014(16) no . 2_546
H12 C19 3.5875(17) no . 3_666
H12 H19 2.9004(3) no . 3_666
H12 C21 3.5843(17) no . 3_666
H12 H21A 3.0372(2) no . 3_666
H12 H21B 3.3947(3) no . 3_666
H12 H24 3.2236(3) no . 3_666
H12 C35 3.5344(14) no . 2_656
H12 H35B 3.3798(2) no . 2_656
H12 H35C 2.9119(2) no . 2_656
C13 H24 3.0733(15) no . 3_666
C13 H28A 3.4580(13) no . 3_666
C13 H63B 3.1533(15) no . 2_546
C14 H59 3.5677(19) no . 2_556
C14 H63C 3.3805(18) no . 2_556
H14A C59 3.1043(17) no . 2_556
H14A H59 2.9628(2) no . 2_556
H14A C60 3.0821(17) no . 2_556
H14A C63 3.0551(19) no . 2_556
H14A H63B 3.0464(3) no . 2_556
H14A H63C 2.6278(2) no . 2_556
H14B C15 2.8780(16) no . 1_565
H14B H15 3.0703(2) no . 1_565
H14B C16 3.0254(16) no . 1_565
H14B C17 3.5677(15) no . 1_565
H14B C20 3.3117(17) no . 1_565
H14B H22 3.5442(3) no . 1_565
H14B H59 3.3750(2) no . 2_556
H14B H63B 3.4031(3) no . 2_556
H14B H63C 3.5258(3) no . 2_556
H14C H22 3.1129(2) no . 1_565
H14C H29 3.4547(2) no . 1_565
H14C C35 3.3371(18) no . 2_656
H14C H35A 3.05799(19) no . 2_656
H14C H35C 2.7888(2) no . 2_656
H14C H63C 3.5349(3) no . 2_556
C15 H14B 2.8780(16) no . 1_545
C15 H19 3.5778(16) no . 3_666
C15 H21B 3.0744(14) no . 3_666
H15 H14B 3.0703(2) no . 1_545
H15 C21 3.4811(17) no . 3_666
H15 H21A 3.5831(3) no . 3_666
H15 H21B 2.74463(19) no . 3_666
H15 C35 3.5971(17) no . 2_656
H15 H35B 2.8960(2) no . 2_656
H15 H35C 3.4050(2) no . 2_656
C16 H14B 3.0254(16) no . 1_545
C16 H19 3.5006(16) no . 3_666
C16 H24 3.0461(15) no . 3_666
C17 H14B 3.5677(15) no . 1_545
C17 H24 2.9540(17) no . 3_666
C17 H28B 3.5235(16) no . 3_656
H17 C24 3.0569(16) no . 3_666
H17 H24 2.8814(3) no . 3_666
H17 C25 3.4854(15) no . 3_666
H17 H28A 3.2079(3) no . 3_666
H17 H28B 3.2934(3) no . 3_656
H17 H42C 2.8579(2) no . 4_454
C18 H28B 3.3819(16) no . 3_656
C19 H12 3.5875(17) no . 3_666
C19 H19 3.1846(16) no . 3_656
H19 C12 3.4973(17) no . 3_666
H19 H12 2.9004(3) no . 3_666
H19 C15 3.5778(16) no . 3_666
H19 C16 3.5006(16) no . 3_666
H19 C19 3.1846(16) no . 3_656
H19 H19 2.6289(3) no . 3_656
H19 H21A 3.5330(2) no . 3_656
C20 H14B 3.3117(17) no . 1_545
C20 H21B 3.1565(15) no . 3_666
C21 H12 3.5843(17) no . 3_666
C21 H15 3.4811(17) no . 3_666
C21 H28B 3.1407(17) no . 3_656
C21 H33 2.7366(13) no . 4_454
C21 H35C 3.3495(16) no . 4_454
H21A H12 3.0372(2) no . 3_666
H21A H15 3.5831(3) no . 3_666
H21A H19 3.5330(2) no . 3_656
H21A C22 3.4472(16) no . 3_656
H21A C23 3.0620(16) no . 3_656
H21A C24 2.8549(16) no . 3_656
H21A H24 3.1690(2) no . 3_656
H21A C25 3.0657(16) no . 3_656
H21A C26 3.4450(15) no . 3_656
H21A H28B 3.3683(2) no . 3_656
H21A H33 2.8562(2) no . 4_454
H21A H35C 2.8750(3) no . 4_454
H21B H12 3.3947(3) no . 3_666
H21B C15 3.0744(14) no . 3_666
H21B H15 2.74463(19) no . 3_666
H21B C20 3.1565(15) no . 3_666
H21B C22 3.0122(16) no . 3_666
H21B H22 3.1527(2) no . 3_666
H21B C23 2.9100(16) no . 3_666
H21B C24 3.5155(16) no . 3_666
H21B C33 3.2951(13) no . 4_454
H21B H33 2.42645(18) no . 4_454
H21B C35 3.5390(19) no . 4_454
H21B H35B 3.4059(3) no . 4_454
H21B H35C 2.9909(2) no . 4_454
H21B H38 3.4762(3) no . 4_454
H21C C24 3.3108(16) no . 3_656
H21C H24 3.5831(3) no . 3_656
H21C C25 2.8868(16) no . 3_656
H21C C26 3.2944(16) no . 3_656
H21C H26 3.5412(2) no . 3_656
H21C C28 3.0037(18) no . 3_656
H21C H28B 2.40560(15) no . 3_656
H21C H28C 3.3604(2) no . 3_656
H21C C33 3.4199(14) no . 4_454
H21C H33 2.4812(3) no . 4_454
H21C C38 3.3589(14) no . 4_454
H21C H38 3.1286(2) no . 4_454
C22 H21A 3.4472(16) no . 3_656
C22 H21B 3.0122(16) no . 3_666
C22 H35B 3.5907(16) no . 2_656
H22 H14B 3.5442(3) no . 1_545
H22 H14C 3.1129(2) no . 1_545
H22 H21B 3.1527(2) no . 3_666
H22 H35B 2.8781(2) no . 2_656
C23 H21A 3.0620(16) no . 3_656
C23 H21B 2.9100(16) no . 3_666
C24 H17 3.0569(16) no . 3_666
C24 H21A 2.8549(16) no . 3_656
C24 H21B 3.5155(16) no . 3_666
C24 H21C 3.3108(16) no . 3_656
H24 C12 3.2261(15) no . 3_666
H24 H12 3.2236(3) no . 3_666
H24 C13 3.0733(15) no . 3_666
H24 C16 3.0461(15) no . 3_666
H24 C17 2.9540(17) no . 3_666
H24 H17 2.8814(3) no . 3_666
H24 H21A 3.1690(2) no . 3_656
H24 H21C 3.5831(3) no . 3_656
C25 H17 3.4854(15) no . 3_666
C25 H21A 3.0657(16) no . 3_656
C25 H21C 2.8868(16) no . 3_656
C25 H42C 3.2513(16) no . 2_656
C26 H21A 3.4450(15) no . 3_656
C26 H21C 3.2944(16) no . 3_656
C26 H33 3.3572(17) no . 2_646
C26 H38 3.1220(16) no . 2_656
C26 H42C 3.5436(17) no . 2_656
H26 H21C 3.5412(2) no . 3_656
H26 C33 3.5633(17) no . 2_646
H26 H33 3.3089(3) no . 2_646
H26 C34 3.5454(15) no . 2_646
H26 C36 2.8881(13) no . 2_646
H26 H36 2.9986(2) no . 2_646
H26 C37 3.1374(16) no . 2_646
H26 H38 3.1479(3) no . 2_656
H26 C41 3.3339(15) no . 2_646
H26 H42C 3.5515(3) no . 2_656
H26 H45 3.0476(2) no . 2_646
C27 H33 3.5543(16) no . 2_646
C27 H38 3.3067(16) no . 2_656
C28 H21C 3.0037(18) no . 3_656
C28 H42C 3.1049(18) no . 2_656
C28 H56A 3.2094(19) no . 4_554
H28A H5 3.18565(19) no . 3_666
H28A C8 3.1491(14) no . 3_666
H28A H8 3.3039(3) no . 3_666
H28A C9 3.4130(15) no . 3_666
H28A C13 3.4580(13) no . 3_666
H28A H17 3.2079(3) no . 3_666
H28A C42 3.464(2) no . 2_656
H28A H42A 3.4957(2) no . 2_656
H28A H42C 2.6943(2) no . 2_656
H28A H56A 2.8936(2) no . 4_554
H28B C17 3.5235(16) no . 3_656
H28B H17 3.2934(3) no . 3_656
H28B C18 3.3819(16) no . 3_656
H28B C21 3.1407(17) no . 3_656
H28B H21A 3.3683(2) no . 3_656
H28B H21C 2.40560(15) no . 3_656
H28B H56A 3.3029(2) no . 4_554
H28B H56B 3.3629(2) no . 4_554
H28C H21C 3.3604(2) no . 3_656
H28C C39 3.5092(17) no . 2_646
H28C C40 3.1926(16) no . 2_646
H28C H40 3.4380(2) no . 2_646
H28C C41 3.3048(12) no . 2_646
H28C C42 3.556(2) no . 2_656
H28C H42A 3.2132(3) no . 2_656
H28C H42C 2.9885(3) no . 2_656
H28C C56 3.432(2) no . 4_554
H28C H56A 2.9088(2) no . 4_554
H28C H56B 3.18443(19) no . 4_554
C29 H35A 3.5717(16) no . 2_646
C29 H35B 3.5286(15) no . 2_656
H29 H14C 3.4547(2) no . 1_545
H29 C35 3.566(2) no . 2_646
H29 H35A 3.1927(3) no . 2_646
H29 H35B 3.1759(3) no . 2_656
H29 H35C 3.3143(3) no . 2_646
H29 H49C 3.08256(19) no . 1_545
C31 H36 3.1041(17) no . 2_646
C31 H38 3.3837(16) no . 2_656
C31 H45 3.1591(17) no . 2_646
H31 C36 3.1726(16) no . 2_646
H31 H36 2.6190(2) no . 2_646
H31 C38 3.4142(17) no . 2_656
H31 H38 2.8522(2) no . 2_656
H31 C45 3.2327(17) no . 2_646
H31 H45 2.28604(18) no . 2_646
H31 H49C 3.4337(2) no . 2_646
C32 H36 3.4302(19) no . 2_646
C33 H21B 3.2951(13) no . 4_555
C33 H21C 3.4199(14) no . 4_555
C33 H26 3.5633(17) no . 2_656
H33 C21 2.7366(13) no . 4_555
H33 H21A 2.8562(2) no . 4_555
H33 H21B 2.42646(18) no . 4_555
H33 H21C 2.4812(3) no . 4_555
H33 C26 3.3572(17) no . 2_656
H33 H26 3.3089(3) no . 2_656
H33 C27 3.5543(16) no . 2_656
C34 H26 3.5454(15) no . 2_656
C34 H49C 3.5322(16) no . 1_545
C35 H12 3.5344(14) no . 2_646
C35 H14C 3.3371(18) no . 2_646
C35 H15 3.5971(17) no . 2_646
C35 H21B 3.5390(19) no . 4_555
C35 H29 3.566(2) no . 2_656
C35 H36 3.271(2) no . 2_646
C35 H45 3.2863(19) no . 2_646
C35 H49C 3.558(2) no . 2_646
H35A H14C 3.05799(19) no . 2_646
H35A C29 3.5717(16) no . 2_656
H35A H29 3.1927(3) no . 2_656
H35A H36 3.1391(3) no . 2_646
H35A C45 3.1960(17) no . 2_646
H35A H45 2.5522(3) no . 2_646
H35A C46 3.4876(17) no . 2_646
H35A C49 3.046(2) no . 2_646
H35A H49B 2.81161(18) no . 2_646
H35A H49C 2.59404(18) no . 2_646
H35B H12 3.3798(2) no . 2_646
H35B H15 2.8960(2) no . 2_646
H35B H21B 3.4059(3) no . 4_555
H35B C22 3.5907(16) no . 2_646
H35B H22 2.8781(2) no . 2_646
H35B C29 3.5286(15) no . 2_646
H35B H29 3.1759(3) no . 2_646
H35B H36 2.8429(3) no . 2_646
H35B H45 3.3916(3) no . 2_646
H35C H12 2.9119(2) no . 2_646
H35C H14C 2.7888(2) no . 2_646
H35C H15 3.4050(2) no . 2_646
H35C C21 3.3495(16) no . 4_555
H35C H21A 2.8750(3) no . 4_555
H35C H21B 2.9909(2) no . 4_555
H35C H29 3.3143(3) no . 2_656
C36 H26 2.8881(13) no . 2_656
C36 H31 3.1726(16) no . 2_656
C36 H49A 3.2672(14) no . 1_545
C36 H49C 2.9469(15) no . 1_545
H36 H26 2.9986(2) no . 2_656
H36 C31 3.1041(17) no . 2_656
H36 H31 2.6190(2) no . 2_656
H36 C32 3.4302(19) no . 2_656
H36 C35 3.271(2) no . 2_656
H36 H35A 3.1391(3) no . 2_656
H36 H35B 2.8429(3) no . 2_656
H36 H49C 3.3869(3) no . 1_545
H36 H63C 3.3513(3) no . 2_546
C37 H26 3.1374(16) no . 2_656
C37 H49C 2.7760(15) no . 1_545
C38 H21C 3.3589(14) no . 4_555
C38 H31 3.4142(17) no . 2_646
C38 H49C 2.9206(13) no . 1_545
H38 H21B 3.4762(3) no . 4_555
H38 H21C 3.1286(2) no . 4_555
H38 C26 3.1220(16) no . 2_646
H38 H26 3.1479(3) no . 2_646
H38 C27 3.3067(16) no . 2_646
H38 C31 3.3837(16) no . 2_646
H38 H31 2.8522(2) no . 2_646
H38 H45 3.4856(2) no . 1_545
H38 H49C 3.3881(3) no . 1_545
C39 H28C 3.5092(17) no . 2_656
C39 H49C 3.2034(13) no . 1_545
C39 H56B 3.3903(16) no . 3_667
C40 H28C 3.1926(16) no . 2_656
C40 H49A 3.1973(13) no . 1_545
C40 H49C 3.3689(15) no . 1_545
C40 H56B 3.1046(14) no . 3_667
C40 H56C 3.4013(16) no . 3_667
H40 H28C 3.4380(2) no . 2_656
H40 H49A 3.5406(3) no . 1_545
H40 C56 2.9936(17) no . 3_667
H40 H56A 3.4677(3) no . 3_667
H40 H56B 2.5476(2) no . 3_667
H40 H56C 2.6061(2) no . 3_667
C41 H26 3.3339(15) no . 2_656
C41 H28C 3.3048(12) no . 2_656
C41 H49A 3.0410(14) no . 1_545
C41 H49C 3.2956(16) no . 1_545
C42 H5 3.086(2) no . 4_555
C42 H7C 3.462(2) no . 4_555
C42 H28A 3.464(2) no . 2_646
C42 H28C 3.556(2) no . 2_646
C42 H56B 3.113(2) no . 3_667
H42A H5 3.1712(3) no . 4_555
H42A H7C 3.2718(3) no . 4_555
H42A H28A 3.4957(2) no . 2_646
H42A H28C 3.2132(3) no . 2_646
H42A C44 3.5440(15) no . 1_545
H42A C45 3.2246(14) no . 1_545
H42A H45 3.3559(3) no . 1_545
H42A C46 3.4909(13) no . 1_545
H42B C5 3.3744(15) no . 4_555
H42B H5 2.5186(2) no . 4_555
H42B C7 3.5598(19) no . 4_555
H42B H7C 2.76837(19) no . 4_555
H42B H8 3.5080(3) no . 4_555
H42B C56 3.189(2) no . 3_667
H42B H56B 2.24319(19) no . 3_667
H42B H56C 3.4768(3) no . 3_667
H42C H5 3.0877(3) no . 4_555
H42C H8 3.4966(3) no . 4_555
H42C H17 2.8579(2) no . 4_555
H42C C25 3.2513(16) no . 2_646
H42C C26 3.5436(17) no . 2_646
H42C H26 3.5515(3) no . 2_646
H42C C28 3.1049(18) no . 2_646
H42C H28A 2.6943(2) no . 2_646
H42C H28C 2.9885(3) no . 2_646
C43 H61 2.7614(13) no . 2_546
C43 H63A 3.3544(14) no . 2_546
H43 C3 3.5870(16) no . 2_546
H43 H3 2.9201(2) no . 2_546
H43 H49A 3.5250(3) no . 1_545
H43 H56C 3.2917(3) no . 3_667
H43 H61 2.6861(2) no . 2_546
C44 H42A 3.5440(15) no . 1_565
C44 H49A 3.5971(16) no . 1_545
C44 H61 3.5134(13) no . 2_546
C44 H63A 3.2881(12) no . 2_546
C44 H63C 3.5968(13) no . 2_546
C45 H31 3.2327(17) no . 2_656
C45 H35A 3.1960(17) no . 2_656
C45 H42A 3.2246(14) no . 1_565
C45 H63A 3.1666(13) no . 2_546
H45 H26 3.0476(2) no . 2_656
H45 C31 3.1591(17) no . 2_656
H45 H31 2.28604(18) no . 2_656
H45 C35 3.2863(19) no . 2_656
H45 H35A 2.5522(3) no . 2_656
H45 H35B 3.3916(3) no . 2_656
H45 H38 3.4856(2) no . 1_565
H45 H42A 3.3559(3) no . 1_565
C46 H35A 3.4876(17) no . 2_656
C46 H42A 3.4909(13) no . 1_565
C46 H63A 3.0704(15) no . 2_546
C47 H3 3.1166(17) no . 2_556
C47 H63A 3.0914(15) no . 2_546
H47 C2 3.4660(16) no . 2_556
H47 C3 2.9716(17) no . 2_556
H47 H3 2.36414(16) no . 2_556
H47 C61 3.3615(15) no . 2_556
H47 H61 3.2476(3) no . 2_556
H47 C62 3.3696(15) no . 2_556
H47 H63A 3.5391(3) no . 2_546
C48 H61 2.9588(15) no . 2_546
C48 H63A 3.2561(15) no . 2_546
C49 H35A 3.046(2) no . 2_656
C49 H63C 3.2199(17) no . 2_556
H49A H3 3.5193(2) no . 2_556
H49A C36 3.2672(14) no . 1_565
H49A C40 3.1973(13) no . 1_565
H49A H40 3.5406(3) no . 1_565
H49A C41 3.0410(14) no . 1_565
H49A H43 3.5250(3) no . 1_565
H49A C44 3.5971(16) no . 1_565
H49A C60 3.4927(14) no . 2_556
H49A C61 3.2389(16) no . 2_556
H49A H61 2.8682(2) no . 2_556
H49A C63 3.4333(17) no . 2_556
H49A H63C 2.7019(2) no . 2_556
H49B H35A 2.81161(18) no . 2_656
H49B H63A 3.4428(3) no . 2_546
H49B H63C 2.9899(3) no . 2_556
H49C H29 3.08256(19) no . 1_565
H49C H31 3.4337(2) no . 2_656
H49C C34 3.5322(16) no . 1_565
H49C C35 3.558(2) no . 2_656
H49C H35A 2.59404(18) no . 2_656
H49C C36 2.9469(15) no . 1_565
H49C H36 3.3869(3) no . 1_565
H49C C37 2.7760(15) no . 1_565
H49C C38 2.9206(13) no . 1_565
H49C H38 3.3881(3) no . 1_565
H49C C39 3.2034(13) no . 1_565
H49C C40 3.3689(15) no . 1_565
H49C C41 3.2956(16) no . 1_565
H49C H63C 3.4981(2) no . 2_556
C50 H61 3.2496(16) no . 2_546
H50 C61 3.3338(16) no . 2_546
H50 H61 3.2182(3) no . 2_546
H50 H63A 3.3454(2) no . 2_546
C51 H7B 3.5776(15) no . 2_556
C51 H61 3.0765(16) no . 2_546
C52 H7B 3.4294(16) no . 2_556
C52 H7C 3.2981(16) no . 2_556
H52 H7A 3.1970(3) no . 2_546
H52 H7A 3.2095(2) no . 4_565
H52 H7B 3.4418(4) no . 2_556
H52 H7C 3.3547(3) no . 2_556
C53 H7C 3.2995(16) no . 2_556
C54 H10 3.0269(15) no . 2_546
H54 C6 3.4390(16) no . 2_546
H54 H8 3.2257(2) no . 2_556
H54 C9 3.5108(17) no . 2_546
H54 C10 3.0068(16) no . 2_546
H54 H10 2.45228(16) no . 2_546
C55 H10 3.3594(16) no . 2_546
C56 H5 3.524(2) no . 2_546
C56 H7A 3.366(2) no . 2_546
C56 H7C 3.464(2) no . 2_556
C56 H28C 3.432(2) no . 4_455
C56 H40 2.9936(17) no . 3_667
C56 H42B 3.189(2) no . 3_667
H56A C4 3.2807(17) no . 2_546
H56A C5 2.7704(16) no . 2_546
H56A H5 2.6558(3) no . 2_546
H56A C6 3.2702(14) no . 2_546
H56A H7A 3.1987(2) no . 2_546
H56A C28 3.2094(19) no . 4_455
H56A H28A 2.8936(2) no . 4_455
H56A H28B 3.3029(2) no . 4_455
H56A H28C 2.9088(2) no . 4_455
H56A H40 3.4677(3) no . 3_667
H56B H5 3.5073(3) no . 2_556
H56B H7C 3.0810(2) no . 2_556
H56B H28B 3.3629(2) no . 4_455
H56B H28C 3.18443(19) no . 4_455
H56B C39 3.3903(16) no . 3_667
H56B C40 3.1046(14) no . 3_667
H56B H40 2.5476(2) no . 3_667
H56B C42 3.113(2) no . 3_667
H56B H42B 2.24319(19) no . 3_667
H56C H7A 2.8348(3) no . 2_546
H56C H7C 3.4658(4) no . 2_556
H56C C40 3.4013(16) no . 3_667
H56C H40 2.6061(2) no . 3_667
H56C H42B 3.4768(3) no . 3_667
H56C H43 3.2917(3) no . 3_667
C57 H57 3.2543(16) no . 2_556
H57 H1 3.5393(3) no . 2_546
H57 C57 3.2543(16) no . 2_546
H57 C58 3.3474(16) no . 2_546
H57 C59 3.4113(17) no . 2_546
H57 C60 3.3762(17) no . 2_546
H57 C61 3.2412(15) no . 2_546
H57 C62 3.1731(15) no . 2_546
C58 H1 3.5872(16) no . 2_546
C58 H10 3.1228(17) no . 2_546
C58 H57 3.3474(16) no . 2_556
C59 H1 3.3829(17) no . 2_556
C59 H10 3.0658(17) no . 2_546
C59 H14A 3.1043(17) no . 2_546
C59 H57 3.4113(17) no . 2_556
H59 C1 3.3292(16) no . 2_556
H59 H1 3.3721(3) no . 2_556
H59 C6 3.0830(15) no . 2_556
H59 C8 2.9435(16) no . 2_556
H59 H8 2.7855(3) no . 2_556
H59 C9 3.0772(16) no . 2_556
H59 H10 3.0081(3) no . 2_546
H59 C14 3.5677(19) no . 2_546
H59 H14A 2.9628(2) no . 2_546
H59 H14B 3.3750(2) no . 2_546
C60 H14A 3.0821(17) no . 2_546
C60 H49A 3.4927(14) no . 2_546
C60 H57 3.3762(17) no . 2_556
C61 H47 3.3615(15) no . 2_546
C61 H49A 3.2389(16) no . 2_546
C61 H50 3.3338(16) no . 2_556
C61 H57 3.2412(15) no . 2_556
H61 C43 2.7614(13) no . 2_556
H61 H43 2.6861(2) no . 2_556
H61 C44 3.5134(13) no . 2_556
H61 H47 3.2476(3) no . 2_546
H61 C48 2.9588(15) no . 2_556
H61 H49A 2.8682(2) no . 2_546
H61 C50 3.2496(16) no . 2_556
H61 H50 3.2182(3) no . 2_556
H61 C51 3.0765(16) no . 2_556
C62 H47 3.3696(15) no . 2_546
C62 H57 3.1731(15) no . 2_556
C63 H14A 3.0551(19) no . 2_546
C63 H49A 3.4333(17) no . 2_546
H63A C43 3.3544(14) no . 2_556
H63A C44 3.2881(12) no . 2_556
H63A C45 3.1666(13) no . 2_556
H63A C46 3.0704(15) no . 2_556
H63A C47 3.0914(15) no . 2_556
H63A H47 3.5391(3) no . 2_556
H63A C48 3.2561(15) no . 2_556
H63A H49B 3.4428(3) no . 2_556
H63A H50 3.3454(2) no . 2_556
H63B C8 3.1001(13) no . 2_556
H63B H8 3.5685(3) no . 2_556
H63B C9 3.1529(14) no . 2_556
H63B C10 3.2785(15) no . 2_556
H63B C11 3.3977(16) no . 2_556
H63B C12 3.3014(16) no . 2_556
H63B C13 3.1533(15) no . 2_556
H63B H14A 3.0464(3) no . 2_546
H63B H14B 3.4031(3) no . 2_546
H63C C14 3.3805(18) no . 2_546
H63C H14A 2.6278(2) no . 2_546
H63C H14B 3.5258(3) no . 2_546
H63C H14C 3.5349(3) no . 2_546
H63C H36 3.3513(3) no . 2_556
H63C C44 3.5968(13) no . 2_556
H63C C49 3.2199(17) no . 2_546
H63C H49A 2.7019(2) no . 2_546
H63C H49B 2.9899(3) no . 2_546
H63C H49C 3.4981(2) no . 2_546

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        9Me-[9]CMP
####################################################################### 
# 
# 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_3Me-[6]CMP
_database_code_depnum_ccdc_archive 'CCDC 1054917'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H30'
_chemical_formula_moiety         'C39 H30'
_chemical_formula_weight         498.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.2912(16)
_cell_length_b                   15.2859(17)
_cell_length_c                   43.960(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     10947.2(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      25.80
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224.00
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            60215
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_theta_max         68.330
_diffrn_reflns_theta_min         3.377
_diffrn_reflns_theta_full        68.330
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9831
_reflns_number_gt                9056
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0904
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9831
_refine_ls_number_parameters     720
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0471P)²+3.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77833(7) 0.38709(7) 0.99931(2) 0.0170(2) Uani 1 8 d . . .
C2 C 0.75226(7) 0.30046(7) 0.99634(2) 0.0177(2) Uani 1 8 d . . .
C3 C 0.82010(6) 0.42527(7) 0.97498(2) 0.0165(2) Uani 1 8 d . . .
C4 C 0.69857(7) 0.96041(7) 0.79681(2) 0.0200(2) Uani 1 8 d . . .
C5 C 0.93923(6) 0.48931(7) 0.92972(2) 0.0167(2) Uani 1 8 d . . .
C6 C 1.02412(7) 0.73641(7) 1.00162(3) 0.0196(2) Uani 1 8 d . . .
C7 C 0.62125(7) 0.79850(7) 0.80103(2) 0.0170(2) Uani 1 8 d . . .
C8 C 0.81746(7) 0.50344(7) 1.03640(2) 0.0176(2) Uani 1 8 d . . .
C9 C 0.81043(7) 0.29240(7) 0.94609(2) 0.0177(2) Uani 1 8 d . . .
C10 C 0.76731(7) 0.25306(7) 0.96984(3) 0.0184(2) Uani 1 8 d . . .
C11 C 0.66904(7) 0.68094(7) 0.85114(2) 0.0165(2) Uani 1 8 d . . .
C12 C 0.58819(7) 0.86242(7) 0.78181(2) 0.0184(2) Uani 1 8 d . . .
C13 C 0.69008(7) 0.81485(7) 0.81923(2) 0.0165(2) Uani 1 8 d . . .
C14 C 0.87038(7) 0.40069(7) 0.89266(3) 0.0192(2) Uani 1 8 d . . .
C15 C 0.72084(7) 0.74733(7) 0.84085(2) 0.0162(2) Uani 1 8 d . . .
C16 C 0.73455(7) 0.53959(7) 1.07979(3) 0.0211(2) Uani 1 8 d . . .
C17 C 1.16601(7) 0.68460(8) 0.90536(3) 0.0211(2) Uani 1 8 d . . .
C18 C 0.69530(7) 0.61443(7) 0.87075(2) 0.0168(2) Uani 1 8 d . . .
C19 C 0.63824(7) 0.54254(7) 0.87968(2) 0.0171(2) Uani 1 8 d . . .
C20 C 0.45263(7) 0.78739(7) 0.77562(2) 0.0188(2) Uani 1 8 d . . .
C21 C 0.69198(7) 0.42550(7) 1.04512(3) 0.0204(2) Uani 1 8 d . . .
C22 C 0.44363(7) 0.43497(7) 0.85005(2) 0.0194(2) Uani 1 8 d . . .
C23 C 0.86453(7) 0.62505(7) 1.06991(3) 0.0193(2) Uani 1 8 d . . .
C24 C 0.76196(7) 0.43899(7) 1.02732(2) 0.0176(2) Uani 1 8 d . . .
C25 C 0.96087(7) 0.73788(7) 1.05327(3) 0.0206(2) Uani 1 8 d . . .
C26 C 0.64922(7) 0.49554(7) 0.90674(2) 0.0178(2) Uani 1 8 d . . .
C27 C 0.40452(7) 0.50273(7) 0.83461(2) 0.0196(2) Uani 1 8 d . . .
C28 C 0.32256(7) 0.70087(7) 0.77174(2) 0.0197(2) Uani 1 8 d . . .
C29 C 1.00492(7) 0.78277(7) 1.02808(3) 0.0209(2) Uani 1 8 d . . .
C30 C 0.77624(7) 0.61766(7) 0.88125(2) 0.0197(2) Uani 1 8 d . . .
C31 C 0.72777(7) 0.89686(7) 0.81681(2) 0.0177(2) Uani 1 8 d . . .
C32 C 0.98121(6) 0.53448(7) 0.90695(2) 0.0170(2) Uani 1 8 d . . .
C33 C 0.88280(6) 0.42299(7) 0.92317(2) 0.0168(2) Uani 1 8 d . . .
C34 C 0.33681(7) 0.48862(8) 0.81569(2) 0.0203(2) Uani 1 8 d . . .
C35 C 0.83743(6) 0.37908(7) 0.94830(2) 0.0168(2) Uani 1 8 d . . .
C36 C 0.52889(7) 0.40934(7) 0.89676(2) 0.0188(2) Uani 1 8 d . . .
C37 C 0.80148(7) 0.74883(7) 0.85194(3) 0.0202(2) Uani 1 8 d . . .
C38 C 1.08175(7) 0.72256(7) 0.94917(3) 0.0194(2) Uani 1 8 d . . .
C39 C 0.82798(7) 0.68494(8) 0.87212(3) 0.0224(2) Uani 1 8 d . . .
C40 C 1.06600(7) 0.77438(7) 0.97726(3) 0.0198(2) Uani 1 8 d . . .
C41 C 0.67907(7) 0.47521(8) 1.07120(3) 0.0225(2) Uani 1 8 d . . .
C42 C 0.96772(7) 0.51033(7) 0.87670(3) 0.0192(2) Uani 1 8 d . . .
C43 C 1.02579(7) 0.65806(7) 0.94034(2) 0.0182(2) Uani 1 8 d . . .
C44 C 0.35280(7) 0.62834(7) 0.78741(2) 0.0197(2) Uani 1 8 d . . .
C45 C 0.30098(7) 0.56367(8) 0.79888(2) 0.0203(2) Uani 1 8 d . . .
C46 C 0.90421(7) 0.67176(7) 1.04687(2) 0.0191(2) Uani 1 8 d . . .
C47 C 0.57165(7) 0.51975(7) 0.86111(2) 0.0179(2) Uani 1 8 d . . .
C48 C 0.41231(7) 0.35017(8) 0.84677(3) 0.0224(2) Uani 1 8 d . . .
C49 C 0.51189(7) 0.84455(7) 0.76417(2) 0.0199(2) Uani 1 8 d . . .
C50 C 1.10993(7) 0.61990(7) 0.89756(3) 0.0196(2) Uani 1 8 d . . .
C51 C 0.59562(7) 0.42909(7) 0.91540(2) 0.0184(2) Uani 1 8 d . . .
C52 C 0.18440(7) 0.64312(8) 0.77820(3) 0.0240(2) Uani 1 8 d . . .
C53 C 0.97520(7) 0.75910(8) 1.08381(3) 0.0235(2) Uani 1 8 d . . .
C54 C 0.34453(8) 0.33528(8) 0.82830(3) 0.0246(2) Uani 1 8 d . . .
C55 C 0.30676(7) 0.40342(8) 0.81281(3) 0.0228(2) Uani 1 8 d . . .
C56 C 0.38131(7) 0.76654(7) 0.75950(3) 0.0208(2) Uani 1 8 d . . .
C57 C 0.62849(7) 0.94285(7) 0.77975(2) 0.0203(2) Uani 1 8 d . . .
C58 C 1.03937(7) 0.60547(7) 0.91495(2) 0.0179(2) Uani 1 8 d . . .
C59 C 0.80462(7) 0.55520(7) 1.06215(2) 0.0187(2) Uani 1 8 d . . .
C60 C 1.09127(7) 0.86146(8) 0.98002(3) 0.0236(2) Uani 1 8 d . . .
C61 C 0.21664(7) 0.57180(8) 0.79389(3) 0.0232(2) Uani 1 8 d . . .
C62 C 0.91334(7) 0.44369(7) 0.86980(2) 0.0202(2) Uani 1 8 d . . .
C63 C 0.73604(7) 0.16068(7) 0.96681(3) 0.0225(2) Uani 1 8 d . . .
C64 C 0.51600(7) 0.45428(7) 0.86957(2) 0.0185(2) Uani 1 8 d . . .
C65 C 0.23779(7) 0.70758(8) 0.76730(3) 0.0220(2) Uani 1 8 d . . .
C66 C 0.88205(7) 0.64637(8) 1.10004(3) 0.0216(2) Uani 1 8 d . . .
C67 C 0.93595(7) 0.71421(8) 1.10716(3) 0.0242(3) Uani 1 8 d . . .
C68 C 1.02993(7) 0.87043(8) 1.02997(3) 0.0249(3) Uani 1 8 d . . .
C69 C 1.15159(7) 0.73520(7) 0.93125(3) 0.0209(2) Uani 1 8 d . . .
C70 C 0.49768(8) 0.88318(8) 0.73577(3) 0.0254(3) Uani 1 8 d . . .
C71 C 1.24264(8) 0.69701(9) 0.88666(3) 0.0264(3) Uani 1 8 d . . .
C72 C 1.07291(7) 0.90844(8) 1.00622(3) 0.0262(3) Uani 1 8 d . . .
C73 C 0.60810(7) 0.38029(8) 0.94480(3) 0.0234(2) Uani 1 8 d . . .
C74 C 0.36874(8) 0.80655(8) 0.73131(3) 0.0277(3) Uani 1 8 d . . .
C75 C 0.74011(8) 1.04807(8) 0.79452(3) 0.0283(3) Uani 1 8 d . . .
C76 C 0.42654(9) 0.86450(9) 0.71980(3) 0.0309(3) Uani 1 8 d . . .
C77 C 0.95034(8) 0.73779(10) 1.14001(3) 0.0315(3) Uani 1 8 d . . .
C78 C 0.09298(8) 0.65025(10) 0.77297(3) 0.0349(3) Uani 1 8 d . . .
H2 H 0.72377 0.27338 1.01268 0.0212 Uiso 1 8 calc R . .
H3 H 0.8373 0.48447 0.9766 0.0198 Uiso 1 8 calc R . .
H5 H 0.94933 0.50411 0.95037 0.0201 Uiso 1 8 calc R . .
H6 H 1.00807 0.67681 1.00015 0.0236 Uiso 1 8 calc R . .
H7 H 0.59624 0.7424 0.80176 0.0204 Uiso 1 8 calc R . .
H8 H 0.86566 0.51244 1.02464 0.0212 Uiso 1 8 calc R . .
H9 H 0.82164 0.25987 0.92815 0.0213 Uiso 1 8 calc R . .
H11 H 0.61351 0.68087 0.84455 0.0197 Uiso 1 8 calc R . .
H14 H 0.83237 0.35592 0.88754 0.0230 Uiso 1 8 calc R . .
H16 H 0.72497 0.57307 1.09764 0.0254 Uiso 1 8 calc R . .
H20 H 0.46107 0.76175 0.79506 0.0225 Uiso 1 8 calc R . .
H21 H 0.65308 0.38223 1.03938 0.0244 Uiso 1 8 calc R . .
H26 H 0.69443 0.50937 0.91952 0.0213 Uiso 1 8 calc R . .
H27 H 0.42458 0.56067 0.83701 0.0236 Uiso 1 8 calc R . .
H30 H 0.79592 0.5737 0.89467 0.0237 Uiso 1 8 calc R . .
H31 H 0.77429 0.90948 0.82908 0.0212 Uiso 1 8 calc R . .
H36 H 0.49167 0.36462 0.90268 0.0225 Uiso 1 8 calc R . .
H37 H 0.83809 0.79368 0.84563 0.0242 Uiso 1 8 calc R . .
H39 H 0.88242 0.68728 0.87982 0.0269 Uiso 1 8 calc R . .
H41 H 0.63169 0.46498 1.08328 0.0270 Uiso 1 8 calc R . .
H42 H 0.99599 0.53977 0.86081 0.0230 Uiso 1 8 calc R . .
H43 H 0.97722 0.64987 0.95196 0.0218 Uiso 1 8 calc R . .
H44 H 0.41035 0.62286 0.79035 0.0236 Uiso 1 8 calc R . .
H46 H 0.89231 0.65816 1.02625 0.0229 Uiso 1 8 calc R . .
H47 H 0.56408 0.54943 0.84234 0.0214 Uiso 1 8 calc R . .
H48 H 0.43745 0.30276 0.85719 0.0269 Uiso 1 8 calc R . .
H50 H 1.11971 0.58484 0.88009 0.0236 Uiso 1 8 calc R . .
H53 H 1.01235 0.80494 1.08865 0.0282 Uiso 1 8 calc R . .
H54 H 0.32368 0.27754 0.82624 0.0295 Uiso 1 8 calc R . .
H55 H 0.26051 0.39213 0.80025 0.0274 Uiso 1 8 calc R . .
H57 H 0.60766 0.98647 0.76643 0.0244 Uiso 1 8 calc R . .
H60 H 1.121 0.8885 0.96398 0.0284 Uiso 1 8 calc R . .
H61 H 0.18061 0.52787 0.80133 0.0278 Uiso 1 8 calc R . .
H62 H 0.90527 0.42712 0.84919 0.0243 Uiso 1 8 calc R . .
H63A H 0.77349 0.12698 0.95389 0.0270 Uiso 1 8 calc R . .
H63B H 0.68127 0.16143 0.9576 0.0270 Uiso 1 8 calc R . .
H63C H 0.73303 0.13356 0.98698 0.0270 Uiso 1 8 calc R . .
H65 H 0.21615 0.75663 0.75673 0.0264 Uiso 1 8 calc R . .
H66 H 0.85686 0.61416 1.11599 0.0259 Uiso 1 8 calc R . .
H68 H 1.01734 0.90381 1.04759 0.0298 Uiso 1 8 calc R . .
H69 H 1.19004 0.77911 0.9368 0.0251 Uiso 1 8 calc R . .
H70 H 0.53697 0.92234 0.72743 0.0305 Uiso 1 8 calc R . .
H71A H 1.24539 0.75692 0.87805 0.0367 Uiso 1 8 calc R . .
H71B H 1.24548 0.65343 0.8697 0.0457 Uiso 1 8 calc R . .
H71C H 1.29221 0.69059 0.89921 0.0437 Uiso 1 8 calc R . .
H72 H 1.09013 0.96763 1.00786 0.0315 Uiso 1 8 calc R . .
H73A H 0.65989 0.39876 0.95414 0.0281 Uiso 1 8 calc R . .
H73B H 0.60997 0.3173 0.9407 0.0281 Uiso 1 8 calc R . .
H73C H 0.56257 0.39305 0.95867 0.0281 Uiso 1 8 calc R . .
H74 H 0.32049 0.79406 0.71998 0.0332 Uiso 1 8 calc R . .
H75A H 0.79923 1.04097 0.79782 0.0339 Uiso 1 8 calc R . .
H75B H 0.71759 1.08753 0.80998 0.0339 Uiso 1 8 calc R . .
H75C H 0.73056 1.07282 0.77426 0.0339 Uiso 1 8 calc R . .
H76 H 0.41715 0.89174 0.70069 0.0371 Uiso 1 8 calc R . .
H77A H 0.98959 0.69662 1.14898 0.0378 Uiso 1 8 calc R . .
H77B H 0.89831 0.73479 1.15116 0.0378 Uiso 1 8 calc R . .
H77C H 0.97246 0.7973 1.14127 0.0378 Uiso 1 8 calc R . .
H78A H 0.08118 0.64291 0.75126 0.0418 Uiso 1 8 calc R . .
H78B H 0.07381 0.70788 0.77967 0.0418 Uiso 1 8 calc R . .
H78C H 0.06467 0.6046 0.78458 0.0418 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.3968(15) yes . .
C1 C3 1.3956(14) yes . .
C1 C24 1.4888(13) yes . .
C2 C10 1.3936(16) yes . .
C3 C35 1.3978(13) yes . .
C4 C31 1.3939(14) yes . .
C4 C57 1.3921(15) yes . .
C4 C75 1.5045(17) yes . .
C5 C32 1.3951(14) yes . .
C5 C33 1.3985(15) yes . .
C6 C29 1.3975(18) yes . .
C6 C40 1.3961(18) yes . .
C7 C12 1.3995(14) yes . .
C7 C13 1.4000(15) yes . .
C8 C24 1.3955(15) yes . .
C8 C59 1.3968(13) yes . .
C9 C10 1.3947(16) yes . .
C9 C35 1.3995(15) yes . .
C10 C63 1.5071(15) yes . .
C11 C15 1.3952(15) yes . .
C11 C18 1.3999(14) yes . .
C12 C49 1.4903(15) yes . .
C12 C57 1.3967(15) yes . .
C13 C15 1.4898(14) yes . .
C13 C31 1.3999(15) yes . .
C14 C33 1.3986(16) yes . .
C14 C62 1.3899(16) yes . .
C15 C37 1.4015(16) yes . .
C16 C41 1.3885(16) yes . .
C16 C59 1.4005(16) yes . .
C17 C50 1.3894(16) yes . .
C17 C69 1.3960(18) yes . .
C17 C71 1.5067(18) yes . .
C18 C19 1.4919(15) yes . .
C18 C30 1.3979(16) yes . .
C19 C26 1.4011(13) yes . .
C19 C47 1.4017(15) yes . .
C20 C49 1.3960(15) yes . .
C20 C56 1.3978(16) yes . .
C21 C24 1.3980(16) yes . .
C21 C41 1.3914(18) yes . .
C22 C27 1.3926(15) yes . .
C22 C48 1.4005(16) yes . .
C22 C64 1.4878(15) yes . .
C23 C46 1.3977(16) yes . .
C23 C59 1.4863(16) yes . .
C23 C66 1.3936(18) yes . .
C25 C29 1.4873(17) yes . .
C25 C46 1.3974(16) yes . .
C25 C53 1.4008(19) yes . .
C26 C51 1.3925(15) yes . .
C27 C34 1.3982(15) yes . .
C28 C44 1.3951(15) yes . .
C28 C56 1.4877(16) yes . .
C28 C65 1.3985(16) yes . .
C29 C68 1.4030(16) yes . .
C30 C39 1.3890(16) yes . .
C32 C42 1.3975(16) yes . .
C32 C58 1.4829(15) yes . .
C33 C35 1.4890(13) yes . .
C34 C45 1.4842(16) yes . .
C34 C55 1.3971(17) yes . .
C36 C51 1.3944(15) yes . .
C36 C64 1.3945(13) yes . .
C37 C39 1.3882(17) yes . .
C38 C40 1.4893(18) yes . .
C38 C43 1.3978(16) yes . .
C38 C69 1.3973(17) yes . .
C40 C60 1.3986(16) yes . .
C42 C62 1.3837(16) yes . .
C43 C58 1.3932(14) yes . .
C44 C45 1.3943(16) yes . .
C45 C61 1.3969(16) yes . .
C47 C64 1.4006(15) yes . .
C48 C54 1.3894(18) yes . .
C49 C70 1.4003(16) yes . .
C50 C58 1.3980(16) yes . .
C51 C73 1.5060(16) yes . .
C52 C61 1.3929(18) yes . .
C52 C65 1.3989(17) yes . .
C52 C78 1.5109(17) yes . .
C53 C67 1.3905(18) yes . .
C54 C55 1.3882(18) yes . .
C56 C74 1.3970(18) yes . .
C60 C72 1.3899(18) yes . .
C66 C67 1.3944(17) yes . .
C67 C77 1.5067(19) yes . .
C68 C72 1.3849(18) yes . .
C70 C76 1.3848(19) yes . .
C74 C76 1.3883(19) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63A 0.980 no . .
C63 H63B 0.980 no . .
C63 H63C 0.980 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C71 H71A 0.992 no . .
C71 H71B 1.001 no . .
C71 H71C 0.983 no . .
C72 H72 0.950 no . .
C73 H73A 0.980 no . .
C73 H73B 0.980 no . .
C73 H73C 0.980 no . .
C74 H74 0.950 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .
C76 H76 0.950 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 C1 C3 118.24(9) yes . . .
C2 C1 C24 121.87(9) yes . . .
C3 C1 C24 119.89(9) yes . . .
C1 C2 C10 121.17(9) yes . . .
C1 C3 C35 122.03(10) yes . . .
C31 C4 C57 119.03(10) yes . . .
C31 C4 C75 120.62(10) yes . . .
C57 C4 C75 120.30(10) yes . . .
C32 C5 C33 122.23(8) yes . . .
C29 C6 C40 122.48(10) yes . . .
C12 C7 C13 121.91(10) yes . . .
C24 C8 C59 122.32(10) yes . . .
C10 C9 C35 120.97(9) yes . . .
C2 C10 C9 119.35(10) yes . . .
C2 C10 C63 120.10(11) yes . . .
C9 C10 C63 120.54(11) yes . . .
C15 C11 C18 122.89(10) yes . . .
C7 C12 C49 120.47(10) yes . . .
C7 C12 C57 118.22(10) yes . . .
C49 C12 C57 121.31(9) yes . . .
C7 C13 C15 120.68(10) yes . . .
C7 C13 C31 117.89(9) yes . . .
C15 C13 C31 121.42(9) yes . . .
C33 C14 C62 120.35(10) yes . . .
C11 C15 C13 120.48(10) yes . . .
C11 C15 C37 117.78(10) yes . . .
C13 C15 C37 121.73(10) yes . . .
C41 C16 C59 120.05(11) yes . . .
C50 C17 C69 119.01(11) yes . . .
C50 C17 C71 119.99(11) yes . . .
C69 C17 C71 120.96(11) yes . . .
C11 C18 C19 120.43(10) yes . . .
C11 C18 C30 117.77(10) yes . . .
C19 C18 C30 121.79(9) yes . . .
C18 C19 C26 121.43(9) yes . . .
C18 C19 C47 120.80(9) yes . . .
C26 C19 C47 117.76(10) yes . . .
C49 C20 C56 122.33(9) yes . . .
C24 C21 C41 120.26(10) yes . . .
C27 C22 C48 118.13(10) yes . . .
C27 C22 C64 119.74(10) yes . . .
C48 C22 C64 122.12(10) yes . . .
C46 C23 C59 120.29(10) yes . . .
C46 C23 C66 118.33(10) yes . . .
C59 C23 C66 121.38(10) yes . . .
C1 C24 C8 119.78(9) yes . . .
C1 C24 C21 122.03(10) yes . . .
C8 C24 C21 118.19(9) yes . . .
C29 C25 C46 120.17(11) yes . . .
C29 C25 C53 121.76(10) yes . . .
C46 C25 C53 118.07(11) yes . . .
C19 C26 C51 121.74(10) yes . . .
C22 C27 C34 122.42(10) yes . . .
C44 C28 C56 119.18(10) yes . . .
C44 C28 C65 118.42(10) yes . . .
C56 C28 C65 122.37(10) yes . . .
C6 C29 C25 119.59(10) yes . . .
C6 C29 C68 117.94(11) yes . . .
C25 C29 C68 122.46(11) yes . . .
C18 C30 C39 120.21(10) yes . . .
C4 C31 C13 121.49(10) yes . . .
C5 C32 C42 118.35(9) yes . . .
C5 C32 C58 120.35(8) yes . . .
C42 C32 C58 121.30(9) yes . . .
C5 C33 C14 117.98(9) yes . . .
C5 C33 C35 120.02(8) yes . . .
C14 C33 C35 121.99(9) yes . . .
C27 C34 C45 119.16(10) yes . . .
C27 C34 C55 118.30(10) yes . . .
C45 C34 C55 122.52(10) yes . . .
C3 C35 C9 118.23(9) yes . . .
C3 C35 C33 119.68(9) yes . . .
C9 C35 C33 122.09(8) yes . . .
C51 C36 C64 120.96(10) yes . . .
C15 C37 C39 120.15(10) yes . . .
C40 C38 C43 119.54(10) yes . . .
C40 C38 C69 122.29(10) yes . . .
C43 C38 C69 118.17(11) yes . . .
C30 C39 C37 121.12(11) yes . . .
C6 C40 C38 119.94(10) yes . . .
C6 C40 C60 118.23(11) yes . . .
C38 C40 C60 121.83(11) yes . . .
C16 C41 C21 120.85(11) yes . . .
C32 C42 C62 120.25(10) yes . . .
C38 C43 C58 121.73(10) yes . . .
C28 C44 C45 121.88(10) yes . . .
C34 C45 C44 119.34(10) yes . . .
C34 C45 C61 122.26(11) yes . . .
C44 C45 C61 118.40(10) yes . . .
C23 C46 C25 121.94(10) yes . . .
C19 C47 C64 121.60(9) yes . . .
C22 C48 C54 120.09(11) yes . . .
C12 C49 C20 120.26(8) yes . . .
C12 C49 C70 121.63(10) yes . . .
C20 C49 C70 118.10(10) yes . . .
C17 C50 C58 121.20(11) yes . . .
C26 C51 C36 119.09(9) yes . . .
C26 C51 C73 120.75(9) yes . . .
C36 C51 C73 120.15(10) yes . . .
C61 C52 C65 119.11(11) yes . . .
C61 C52 C78 120.23(11) yes . . .
C65 C52 C78 120.66(11) yes . . .
C25 C53 C67 121.11(11) yes . . .
C48 C54 C55 121.06(11) yes . . .
C34 C55 C54 119.98(11) yes . . .
C20 C56 C28 120.35(10) yes . . .
C20 C56 C74 118.15(10) yes . . .
C28 C56 C74 121.46(10) yes . . .
C4 C57 C12 121.35(9) yes . . .
C32 C58 C43 120.72(9) yes . . .
C32 C58 C50 120.74(9) yes . . .
C43 C58 C50 118.53(10) yes . . .
C8 C59 C16 118.31(10) yes . . .
C8 C59 C23 119.64(10) yes . . .
C16 C59 C23 122.04(10) yes . . .
C40 C60 C72 120.02(12) yes . . .
C45 C61 C52 121.22(11) yes . . .
C14 C62 C42 120.80(10) yes . . .
C22 C64 C36 121.06(10) yes . . .
C22 C64 C47 120.10(9) yes . . .
C36 C64 C47 118.82(10) yes . . .
C28 C65 C52 120.96(11) yes . . .
C23 C66 C67 121.08(11) yes . . .
C53 C67 C66 119.40(12) yes . . .
C53 C67 C77 121.19(11) yes . . .
C66 C67 C77 119.41(12) yes . . .
C29 C68 C72 120.19(12) yes . . .
C17 C69 C38 121.34(11) yes . . .
C49 C70 C76 120.23(12) yes . . .
C60 C72 C68 121.12(11) yes . . .
C56 C74 C76 120.21(12) yes . . .
C70 C76 C74 120.96(12) yes . . .
C1 C2 H2 119.400 no . . .
C10 C2 H2 119.432 no . . .
C1 C3 H3 118.995 no . . .
C35 C3 H3 118.979 no . . .
C32 C5 H5 118.873 no . . .
C33 C5 H5 118.900 no . . .
C29 C6 H6 118.770 no . . .
C40 C6 H6 118.751 no . . .
C12 C7 H7 119.050 no . . .
C13 C7 H7 119.038 no . . .
C24 C8 H8 118.819 no . . .
C59 C8 H8 118.860 no . . .
C10 C9 H9 119.510 no . . .
C35 C9 H9 119.522 no . . .
C15 C11 H11 118.553 no . . .
C18 C11 H11 118.556 no . . .
C33 C14 H14 119.808 no . . .
C62 C14 H14 119.842 no . . .
C41 C16 H16 119.976 no . . .
C59 C16 H16 119.974 no . . .
C49 C20 H20 118.841 no . . .
C56 C20 H20 118.830 no . . .
C24 C21 H21 119.864 no . . .
C41 C21 H21 119.879 no . . .
C19 C26 H26 119.135 no . . .
C51 C26 H26 119.125 no . . .
C22 C27 H27 118.810 no . . .
C34 C27 H27 118.770 no . . .
C18 C30 H30 119.896 no . . .
C39 C30 H30 119.894 no . . .
C4 C31 H31 119.266 no . . .
C13 C31 H31 119.247 no . . .
C51 C36 H36 119.496 no . . .
C64 C36 H36 119.544 no . . .
C15 C37 H37 119.914 no . . .
C39 C37 H37 119.933 no . . .
C30 C39 H39 119.438 no . . .
C37 C39 H39 119.443 no . . .
C16 C41 H41 119.577 no . . .
C21 C41 H41 119.576 no . . .
C32 C42 H42 119.887 no . . .
C62 C42 H42 119.863 no . . .
C38 C43 H43 119.131 no . . .
C58 C43 H43 119.140 no . . .
C28 C44 H44 119.057 no . . .
C45 C44 H44 119.062 no . . .
C23 C46 H46 119.031 no . . .
C25 C46 H46 119.025 no . . .
C19 C47 H47 119.196 no . . .
C64 C47 H47 119.208 no . . .
C22 C48 H48 119.952 no . . .
C54 C48 H48 119.958 no . . .
C17 C50 H50 119.394 no . . .
C58 C50 H50 119.405 no . . .
C25 C53 H53 119.447 no . . .
C67 C53 H53 119.447 no . . .
C48 C54 H54 119.476 no . . .
C55 C54 H54 119.460 no . . .
C34 C55 H55 119.998 no . . .
C54 C55 H55 120.024 no . . .
C4 C57 H57 119.317 no . . .
C12 C57 H57 119.330 no . . .
C40 C60 H60 119.983 no . . .
C72 C60 H60 119.997 no . . .
C45 C61 H61 119.393 no . . .
C52 C61 H61 119.390 no . . .
C14 C62 H62 119.593 no . . .
C42 C62 H62 119.605 no . . .
C10 C63 H63A 109.472 no . . .
C10 C63 H63B 109.472 no . . .
C10 C63 H63C 109.469 no . . .
H63A C63 H63B 109.488 no . . .
H63A C63 H63C 109.462 no . . .
H63B C63 H63C 109.464 no . . .
C28 C65 H65 119.514 no . . .
C52 C65 H65 119.521 no . . .
C23 C66 H66 119.461 no . . .
C67 C66 H66 119.459 no . . .
C29 C68 H68 119.906 no . . .
C72 C68 H68 119.903 no . . .
C17 C69 H69 119.335 no . . .
C38 C69 H69 119.330 no . . .
C49 C70 H70 119.894 no . . .
C76 C70 H70 119.881 no . . .
C17 C71 H71A 111.213 no . . .
C17 C71 H71B 111.156 no . . .
C17 C71 H71C 111.218 no . . .
H71A C71 H71B 109.157 no . . .
H71A C71 H71C 105.619 no . . .
H71B C71 H71C 108.281 no . . .
C60 C72 H72 119.435 no . . .
C68 C72 H72 119.450 no . . .
C51 C73 H73A 109.458 no . . .
C51 C73 H73B 109.451 no . . .
C51 C73 H73C 109.465 no . . .
H73A C73 H73B 109.473 no . . .
H73A C73 H73C 109.496 no . . .
H73B C73 H73C 109.485 no . . .
C56 C74 H74 119.894 no . . .
C76 C74 H74 119.894 no . . .
C4 C75 H75A 109.482 no . . .
C4 C75 H75B 109.475 no . . .
C4 C75 H75C 109.463 no . . .
H75A C75 H75B 109.477 no . . .
H75A C75 H75C 109.467 no . . .
H75B C75 H75C 109.463 no . . .
C70 C76 H76 119.518 no . . .
C74 C76 H76 119.520 no . . .
C67 C77 H77A 109.484 no . . .
C67 C77 H77B 109.482 no . . .
C67 C77 H77C 109.477 no . . .
H77A C77 H77B 109.450 no . . .
H77A C77 H77C 109.475 no . . .
H77B C77 H77C 109.459 no . . .
C52 C78 H78A 109.469 no . . .
C52 C78 H78B 109.466 no . . .
C52 C78 H78C 109.471 no . . .
H78A C78 H78B 109.457 no . . .
H78A C78 H78C 109.475 no . . .
H78B C78 H78C 109.489 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 C3 C35 -1.09(15) no . . . .
C3 C1 C2 C10 -0.04(15) no . . . .
C2 C1 C24 C8 148.85(10) no . . . .
C2 C1 C24 C21 -31.25(15) no . . . .
C24 C1 C2 C10 179.31(9) no . . . .
C3 C1 C24 C8 -31.81(14) no . . . .
C3 C1 C24 C21 148.09(9) no . . . .
C24 C1 C3 C35 179.55(8) no . . . .
C1 C2 C10 C9 1.14(16) no . . . .
C1 C2 C10 C63 -177.94(9) no . . . .
C1 C3 C35 C9 1.08(14) no . . . .
C1 C3 C35 C33 -179.51(8) no . . . .
C31 C4 C57 C12 -1.42(14) no . . . .
C57 C4 C31 C13 2.47(14) no . . . .
C75 C4 C31 C13 -179.87(9) no . . . .
C75 C4 C57 C12 -179.09(9) no . . . .
C32 C5 C33 C14 1.59(15) no . . . .
C32 C5 C33 C35 -177.78(8) no . . . .
C33 C5 C32 C42 -1.91(15) no . . . .
C33 C5 C32 C58 178.87(8) no . . . .
C29 C6 C40 C38 -177.57(10) no . . . .
C29 C6 C40 C60 1.71(17) no . . . .
C40 C6 C29 C25 -179.41(10) no . . . .
C40 C6 C29 C68 -0.70(17) no . . . .
C12 C7 C13 C15 176.27(8) no . . . .
C12 C7 C13 C31 -2.59(14) no . . . .
C13 C7 C12 C49 -176.27(8) no . . . .
C13 C7 C12 C57 3.59(14) no . . . .
C24 C8 C59 C16 1.87(15) no . . . .
C24 C8 C59 C23 -177.65(8) no . . . .
C59 C8 C24 C1 178.84(8) no . . . .
C59 C8 C24 C21 -1.07(15) no . . . .
C10 C9 C35 C3 0.05(15) no . . . .
C10 C9 C35 C33 -179.34(9) no . . . .
C35 C9 C10 C2 -1.14(16) no . . . .
C35 C9 C10 C63 177.93(9) no . . . .
C15 C11 C18 C19 -176.76(8) no . . . .
C15 C11 C18 C30 2.68(14) no . . . .
C18 C11 C15 C13 178.11(8) no . . . .
C18 C11 C15 C37 -2.99(14) no . . . .
C7 C12 C49 C20 30.10(14) no . . . .
C7 C12 C49 C70 -149.19(9) no . . . .
C7 C12 C57 C4 -1.53(14) no . . . .
C49 C12 C57 C4 178.33(8) no . . . .
C57 C12 C49 C20 -149.76(9) no . . . .
C57 C12 C49 C70 30.95(14) no . . . .
C7 C13 C15 C11 -21.85(14) no . . . .
C7 C13 C15 C37 159.28(9) no . . . .
C7 C13 C31 C4 -0.50(14) no . . . .
C15 C13 C31 C4 -179.36(8) no . . . .
C31 C13 C15 C11 156.97(9) no . . . .
C31 C13 C15 C37 -21.89(14) no . . . .
C33 C14 C62 C42 -1.35(16) no . . . .
C62 C14 C33 C5 0.05(15) no . . . .
C62 C14 C33 C35 179.41(9) no . . . .
C11 C15 C37 C39 0.96(15) no . . . .
C13 C15 C37 C39 179.85(8) no . . . .
C41 C16 C59 C8 -1.29(16) no . . . .
C41 C16 C59 C23 178.21(9) no . . . .
C59 C16 C41 C21 -0.03(17) no . . . .
C50 C17 C69 C38 -0.64(17) no . . . .
C69 C17 C50 C58 0.68(17) no . . . .
C71 C17 C50 C58 178.36(10) no . . . .
C71 C17 C69 C38 -178.30(10) no . . . .
C11 C18 C19 C26 -155.61(9) no . . . .
C11 C18 C19 C47 24.48(14) no . . . .
C11 C18 C30 C39 -0.33(13) no . . . .
C19 C18 C30 C39 179.10(8) no . . . .
C30 C18 C19 C26 24.97(14) no . . . .
C30 C18 C19 C47 -154.94(9) no . . . .
C18 C19 C26 C51 179.19(8) no . . . .
C18 C19 C47 C64 -178.01(8) no . . . .
C26 C19 C47 C64 2.08(15) no . . . .
C47 C19 C26 C51 -0.89(15) no . . . .
C49 C20 C56 C28 176.02(9) no . . . .
C49 C20 C56 C74 -1.66(16) no . . . .
C56 C20 C49 C12 -178.01(9) no . . . .
C56 C20 C49 C70 1.31(15) no . . . .
C24 C21 C41 C16 0.85(17) no . . . .
C41 C21 C24 C1 179.79(9) no . . . .
C41 C21 C24 C8 -0.31(16) no . . . .
C27 C22 C48 C54 0.59(16) no . . . .
C48 C22 C27 C34 -1.30(15) no . . . .
C27 C22 C64 C36 143.39(9) no . . . .
C27 C22 C64 C47 -35.24(14) no . . . .
C64 C22 C27 C34 179.32(8) no . . . .
C48 C22 C64 C36 -35.97(15) no . . . .
C48 C22 C64 C47 145.40(10) no . . . .
C64 C22 C48 C54 179.95(9) no . . . .
C46 C23 C59 C8 34.75(15) no . . . .
C46 C23 C59 C16 -144.74(10) no . . . .
C59 C23 C46 C25 179.98(9) no . . . .
C46 C23 C66 C67 1.83(16) no . . . .
C66 C23 C46 C25 0.62(16) no . . . .
C59 C23 C66 C67 -177.52(9) no . . . .
C66 C23 C59 C8 -145.91(10) no . . . .
C66 C23 C59 C16 34.60(15) no . . . .
C29 C25 C46 C23 176.80(9) no . . . .
C46 C25 C29 C6 -32.43(15) no . . . .
C46 C25 C29 C68 148.93(10) no . . . .
C29 C25 C53 C67 -177.44(9) no . . . .
C53 C25 C29 C6 146.70(10) no . . . .
C53 C25 C29 C68 -31.95(16) no . . . .
C46 C25 C53 C67 1.70(16) no . . . .
C53 C25 C46 C23 -2.35(16) no . . . .
C19 C26 C51 C36 -0.54(15) no . . . .
C19 C26 C51 C73 -179.20(9) no . . . .
C22 C27 C34 C45 -177.13(8) no . . . .
C22 C27 C34 C55 1.32(14) no . . . .
C44 C28 C56 C20 -36.06(14) no . . . .
C44 C28 C56 C74 141.54(9) no . . . .
C56 C28 C44 C45 -178.68(8) no . . . .
C44 C28 C65 C52 -0.18(16) no . . . .
C65 C28 C44 C45 -0.68(14) no . . . .
C56 C28 C65 C52 177.76(9) no . . . .
C65 C28 C56 C20 146.02(10) no . . . .
C65 C28 C56 C74 -36.38(15) no . . . .
C6 C29 C68 C72 -0.57(16) no . . . .
C25 C29 C68 C72 178.10(9) no . . . .
C18 C30 C39 C37 -1.60(16) no . . . .
C5 C32 C42 C62 0.58(15) no . . . .
C5 C32 C58 C43 -32.59(14) no . . . .
C5 C32 C58 C50 146.04(9) no . . . .
C42 C32 C58 C43 148.22(9) no . . . .
C42 C32 C58 C50 -33.15(14) no . . . .
C58 C32 C42 C62 179.79(9) no . . . .
C5 C33 C35 C3 29.64(13) no . . . .
C5 C33 C35 C9 -150.98(9) no . . . .
C14 C33 C35 C3 -149.71(9) no . . . .
C14 C33 C35 C9 29.68(14) no . . . .
C27 C34 C45 C44 36.67(13) no . . . .
C27 C34 C45 C61 -143.76(9) no . . . .
C27 C34 C55 C54 -0.61(16) no . . . .
C45 C34 C55 C54 177.78(9) no . . . .
C55 C34 C45 C44 -141.71(10) no . . . .
C55 C34 C45 C61 37.86(14) no . . . .
C51 C36 C64 C22 -178.35(9) no . . . .
C51 C36 C64 C47 0.30(15) no . . . .
C64 C36 C51 C26 0.85(15) no . . . .
C64 C36 C51 C73 179.52(8) no . . . .
C15 C37 C39 C30 1.28(18) no . . . .
C40 C38 C43 C58 -177.38(9) no . . . .
C43 C38 C40 C6 31.18(15) no . . . .
C43 C38 C40 C60 -148.07(10) no . . . .
C40 C38 C69 C17 178.61(9) no . . . .
C69 C38 C40 C6 -148.00(10) no . . . .
C69 C38 C40 C60 32.74(16) no . . . .
C43 C38 C69 C17 -0.58(16) no . . . .
C69 C38 C43 C58 1.83(16) no . . . .
C6 C40 C60 C72 -1.46(16) no . . . .
C38 C40 C60 C72 177.81(9) no . . . .
C32 C42 C62 C14 1.02(16) no . . . .
C38 C43 C58 C32 176.85(9) no . . . .
C38 C43 C58 C50 -1.81(15) no . . . .
C28 C44 C45 C34 -179.24(8) no . . . .
C28 C44 C45 C61 1.17(14) no . . . .
C34 C45 C61 C52 179.61(9) no . . . .
C44 C45 C61 C52 -0.81(16) no . . . .
C19 C47 C64 C22 176.86(9) no . . . .
C19 C47 C64 C36 -1.80(15) no . . . .
C22 C48 C54 C55 0.07(18) no . . . .
C12 C49 C70 C76 179.31(9) no . . . .
C20 C49 C70 C76 0.00(16) no . . . .
C17 C50 C58 C32 -178.14(9) no . . . .
C17 C50 C58 C43 0.52(16) no . . . .
C61 C52 C65 C28 0.52(18) no . . . .
C65 C52 C61 C45 -0.01(18) no . . . .
C78 C52 C61 C45 179.73(10) no . . . .
C78 C52 C65 C28 -179.22(10) no . . . .
C25 C53 C67 C66 0.64(17) no . . . .
C25 C53 C67 C77 -179.10(9) no . . . .
C48 C54 C55 C34 -0.06(19) no . . . .
C20 C56 C74 C76 0.71(17) no . . . .
C28 C56 C74 C76 -176.94(9) no . . . .
C40 C60 C72 C68 0.24(17) no . . . .
C23 C66 C67 C53 -2.45(17) no . . . .
C23 C66 C67 C77 177.29(9) no . . . .
C29 C68 C72 C60 0.80(17) no . . . .
C49 C70 C76 C74 -0.92(19) no . . . .
C56 C74 C76 C70 0.55(19) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C9 2.8004(13) no . .
C2 C21 3.0358(16) no . .
C2 C35 2.7981(14) no . .
C3 C5 2.9468(13) no . .
C3 C8 2.9529(13) no . .
C3 C10 2.7785(15) no . .
C4 C7 2.7832(16) no . .
C5 C43 2.9766(15) no . .
C5 C62 2.7573(13) no . .
C6 C43 2.9482(16) no . .
C6 C46 2.9580(16) no . .
C6 C72 2.7546(16) no . .
C7 C11 2.9475(14) no . .
C7 C20 2.9703(16) no . .
C8 C41 2.7585(16) no . .
C8 C46 2.9714(16) no . .
C9 C14 3.0349(16) no . .
C11 C39 2.7494(16) no . .
C11 C47 2.9632(16) no . .
C12 C31 2.7956(15) no . .
C13 C57 2.8013(14) no . .
C14 C32 2.7995(15) no . .
C15 C30 2.8102(14) no . .
C16 C24 2.8079(16) no . .
C16 C66 3.0382(17) no . .
C17 C43 2.7834(16) no . .
C18 C37 2.8101(16) no . .
C19 C36 2.8077(16) no . .
C20 C44 2.9706(16) no . .
C20 C76 2.7552(16) no . .
C21 C59 2.8033(16) no . .
C22 C55 2.8079(16) no . .
C23 C53 2.7969(16) no . .
C25 C66 2.7987(18) no . .
C26 C30 3.0037(15) no . .
C26 C64 2.7889(15) no . .
C27 C44 2.9499(14) no . .
C27 C47 2.9729(16) no . .
C27 C54 2.7539(17) no . .
C28 C61 2.7961(16) no . .
C29 C60 2.8088(18) no . .
C31 C37 2.9912(16) no . .
C33 C42 2.8053(16) no . .
C34 C48 2.8033(17) no . .
C36 C48 3.0421(16) no . .
C38 C50 2.7965(18) no . .
C40 C68 2.8054(18) no . .
C42 C50 3.0023(16) no . .
C44 C52 2.7823(16) no . .
C45 C65 2.7975(17) no . .
C46 C67 2.7772(16) no . .
C47 C51 2.7873(13) no . .
C49 C74 2.8040(17) no . .
C53 C68 3.0484(18) no . .
C55 C61 3.0776(17) no . .
C56 C70 2.8038(17) no . .
C57 C70 3.0185(17) no . .
C58 C69 2.7907(16) no . .
C60 C69 3.0475(18) no . .
C65 C74 3.0566(18) no . .
C2 C40 3.3796(16) no . 5_767
C2 C69 3.5893(16) no . 5_767
C2 C73 3.4840(16) no . .
C6 C9 3.5697(16) no . 5_767
C8 C58 3.5757(15) no . 5_767
C9 C6 3.5697(16) no . 5_767
C9 C29 3.4145(16) no . 5_767
C9 C73 3.5599(16) no . .
C10 C40 3.5997(17) no . 5_767
C10 C73 3.4237(17) no . .
C11 C75 3.5371(16) no . 2_645
C13 C62 3.4146(14) no . 2_655
C14 C15 3.5904(16) no . 2_645
C15 C14 3.5904(16) no . 2_655
C17 C21 3.5949(17) no . 5_767
C21 C17 3.5949(17) no . 5_767
C24 C69 3.5200(16) no . 5_767
C29 C9 3.4145(16) no . 5_767
C30 C42 3.5302(16) no . .
C30 C62 3.5091(16) no . .
C31 C62 3.3501(15) no . 2_655
C31 C74 3.4139(17) no . 8_556
C32 C66 3.5636(16) no . 5_767
C39 C42 3.5138(16) no . .
C40 C2 3.3796(16) no . 5_767
C40 C10 3.5997(17) no . 5_767
C40 C73 3.5639(17) no . 2_655
C41 C71 3.4625(19) no . 5_767
C42 C30 3.5302(16) no . .
C42 C39 3.5138(16) no . .
C42 C66 3.5739(17) no . 5_767
C50 C59 3.4984(16) no . 5_767
C54 C65 3.5777(18) no . 2_545
C58 C8 3.5757(15) no . 5_767
C59 C50 3.4984(16) no . 5_767
C62 C13 3.4146(14) no . 2_645
C62 C30 3.5091(16) no . .
C62 C31 3.3501(15) no . 2_645
C62 C67 3.5888(16) no . 5_767
C62 C77 3.5796(18) no . 5_767
C63 C72 3.4942(17) no . 5_767
C65 C54 3.5777(18) no . 2_555
C66 C32 3.5636(16) no . 5_767
C66 C42 3.5739(17) no . 5_767
C66 C71 3.3514(18) no . 6_467
C67 C62 3.5888(16) no . 5_767
C67 C71 3.4400(18) no . 6_467
C69 C2 3.5893(16) no . 5_767
C69 C24 3.5200(16) no . 5_767
C71 C41 3.4625(19) no . 5_767
C71 C66 3.3514(18) no . 6_567
C71 C67 3.4400(18) no . 6_567
C72 C63 3.4942(17) no . 5_767
C73 C2 3.4840(16) no . .
C73 C9 3.5599(16) no . .
C73 C10 3.4237(17) no . .
C73 C40 3.5639(17) no . 2_645
C74 C31 3.4139(17) no . 8_456
C75 C11 3.5371(16) no . 2_655
C77 C62 3.5796(18) no . 5_767
C1 H8 2.6335 no . .
C1 H21 2.6966 no . .
C2 H3 3.2533 no . .
C2 H9 3.2632 no . .
C2 H21 2.7844 no . .
C2 H63A 3.2610 no . .
C2 H63B 2.9588 no . .
C2 H63C 2.6031 no . .
C3 H2 3.2558 no . .
C3 H5 2.6561 no . .
C3 H8 2.6631 no . .
C3 H9 3.2605 no . .
C5 H3 2.6476 no . .
C5 H14 3.2598 no . .
C5 H42 3.2598 no . .
C5 H43 2.7134 no . .
C6 H43 2.6645 no . .
C6 H46 2.6859 no . .
C6 H60 3.2609 no . .
C6 H68 3.2625 no . .
C7 H11 2.6285 no . .
C7 H20 2.6822 no . .
C7 H31 3.2580 no . .
C7 H57 3.2586 no . .
C8 H3 2.6644 no . .
C8 H16 3.2635 no . .
C8 H21 3.2591 no . .
C8 H46 2.6980 no . .
C9 H2 3.2629 no . .
C9 H3 3.2574 no . .
C9 H14 2.7740 no . .
C9 H63A 2.6217 no . .
C9 H63B 2.9481 no . .
C9 H63C 3.2736 no . .
C11 H7 2.6460 no . .
C11 H30 3.2591 no . .
C11 H37 3.2578 no . .
C11 H47 2.6673 no . .
C12 H20 2.6450 no . .
C12 H70 2.6926 no . .
C13 H11 2.6437 no . .
C13 H37 2.6955 no . .
C14 H5 3.2541 no . .
C14 H9 2.7745 no . .
C14 H42 3.2661 no . .
C15 H7 2.6606 no . .
C15 H31 2.6776 no . .
C15 H39 3.2721 no . .
C16 H8 3.2576 no . .
C16 H21 3.2716 no . .
C16 H66 2.7932 no . .
C18 H26 2.6787 no . .
C18 H39 3.2698 no . .
C18 H47 2.6677 no . .
C19 H11 2.6492 no . .
C19 H30 2.6944 no . .
C20 H7 2.6957 no . .
C20 H44 2.6868 no . .
C20 H70 3.2605 no . .
C20 H74 3.2599 no . .
C21 H2 2.7765 no . .
C21 H8 3.2531 no . .
C21 H16 3.2723 no . .
C22 H36 2.6687 no . .
C22 H47 2.6508 no . .
C22 H54 3.2719 no . .
C23 H8 2.6313 no . .
C23 H16 2.6994 no . .
C24 H2 2.6851 no . .
C24 H3 2.6384 no . .
C24 H41 3.2731 no . .
C25 H6 2.6298 no . .
C25 H68 2.7096 no . .
C26 H30 2.7241 no . .
C26 H36 3.2595 no . .
C26 H47 3.2584 no . .
C26 H73A 2.5614 no . .
C26 H73B 3.1719 no . .
C26 H73C 3.1078 no . .
C27 H44 2.6771 no . .
C27 H47 2.7170 no . .
C27 H48 3.2583 no . .
C27 H55 3.2625 no . .
C28 H20 2.6474 no . .
C28 H74 2.6847 no . .
C29 H46 2.6458 no . .
C29 H53 2.6869 no . .
C29 H72 3.2714 no . .
C30 H11 3.2503 no . .
C30 H26 2.7105 no . .
C30 H37 3.2721 no . .
C31 H7 3.2564 no . .
C31 H37 2.7061 no . .
C31 H57 3.2573 no . .
C31 H75A 2.6277 no . .
C31 H75B 2.9347 no . .
C31 H75C 3.2765 no . .
C32 H43 2.6515 no . .
C32 H50 2.6604 no . .
C32 H62 3.2666 no . .
C33 H3 2.6362 no . .
C33 H9 2.6940 no . .
C33 H62 3.2733 no . .
C34 H44 2.6243 no . .
C34 H54 3.2667 no . .
C34 H61 2.6896 no . .
C35 H5 2.6428 no . .
C35 H14 2.6956 no . .
C36 H26 3.2576 no . .
C36 H47 3.2615 no . .
C36 H48 2.8105 no . .
C36 H73A 3.3081 no . .
C36 H73B 2.7304 no . .
C36 H73C 2.7875 no . .
C37 H11 3.2499 no . .
C37 H30 3.2716 no . .
C37 H31 2.6901 no . .
C38 H6 2.6367 no . .
C38 H60 2.6957 no . .
C40 H43 2.6365 no . .
C40 H69 2.6930 no . .
C40 H72 3.2696 no . .
C42 H5 3.2538 no . .
C42 H14 3.2650 no . .
C42 H50 2.7296 no . .
C43 H5 2.6989 no . .
C43 H6 2.6605 no . .
C43 H50 3.2571 no . .
C43 H69 3.2570 no . .
C44 H20 2.7172 no . .
C44 H27 2.6817 no . .
C44 H61 3.2561 no . .
C44 H65 3.2589 no . .
C45 H27 2.6204 no . .
C45 H55 2.7044 no . .
C46 H6 2.6621 no . .
C46 H8 2.6982 no . .
C46 H53 3.2590 no . .
C46 H66 3.2562 no . .
C47 H11 2.6572 no . .
C47 H26 3.2587 no . .
C47 H27 2.6934 no . .
C47 H36 3.2650 no . .
C48 H27 3.2523 no . .
C48 H36 2.7859 no . .
C48 H55 3.2725 no . .
C49 H7 2.6565 no . .
C49 H57 2.6740 no . .
C49 H76 3.2695 no . .
C50 H42 2.7488 no . .
C50 H43 3.2562 no . .
C50 H69 3.2560 no . .
C50 H71A 3.1611 no . .
C50 H71B 2.5766 no . .
C50 H71C 3.1609 no . .
C53 H46 3.2568 no . .
C53 H66 3.2598 no . .
C53 H68 2.8106 no . .
C53 H77A 3.0290 no . .
C53 H77B 3.2362 no . .
C53 H77C 2.5929 no . .
C55 H27 3.2548 no . .
C55 H48 3.2721 no . .
C55 H61 2.8455 no . .
C56 H44 2.6242 no . .
C56 H65 2.6977 no . .
C56 H76 3.2691 no . .
C57 H7 3.2559 no . .
C57 H31 3.2565 no . .
C57 H70 2.7588 no . .
C57 H75A 3.2585 no . .
C57 H75B 2.9604 no . .
C57 H75C 2.6020 no . .
C58 H5 2.6413 no . .
C58 H42 2.6781 no . .
C59 H41 3.2713 no . .
C59 H46 2.6473 no . .
C59 H66 2.6718 no . .
C60 H6 3.2538 no . .
C60 H68 3.2700 no . .
C60 H69 2.7899 no . .
C61 H44 3.2546 no . .
C61 H55 2.8516 no . .
C61 H65 3.2636 no . .
C61 H78A 3.0925 no . .
C61 H78B 3.1831 no . .
C61 H78C 2.5590 no . .
C63 H2 2.6597 no . .
C63 H9 2.6706 no . .
C64 H27 2.6290 no . .
C64 H48 2.7015 no . .
C65 H44 3.2568 no . .
C65 H61 3.2637 no . .
C65 H74 2.8089 no . .
C65 H78A 2.8256 no . .
C65 H78B 2.7262 no . .
C65 H78C 3.3180 no . .
C66 H16 2.7956 no . .
C66 H46 3.2531 no . .
C66 H53 3.2607 no . .
C66 H77A 2.8789 no . .
C66 H77B 2.6357 no . .
C66 H77C 3.2829 no . .
C68 H6 3.2565 no . .
C68 H53 2.7818 no . .
C68 H60 3.2700 no . .
C69 H43 3.2557 no . .
C69 H50 3.2573 no . .
C69 H60 2.7946 no . .
C69 H71A 2.8133 no . .
C69 H71B 3.3501 no . .
C69 H71C 2.7743 no . .
C70 H20 3.2549 no . .
C70 H57 2.7422 no . .
C70 H74 3.2665 no . .
C71 H50 2.6522 no . .
C71 H69 2.6772 no . .
C73 H26 2.6657 no . .
C73 H36 2.6615 no . .
C74 H20 3.2535 no . .
C74 H65 2.8303 no . .
C74 H70 3.2670 no . .
C75 H31 2.6657 no . .
C75 H57 2.6585 no . .
C77 H53 2.6780 no . .
C77 H66 2.6468 no . .
C78 H61 2.6630 no . .
C78 H65 2.6796 no . .
H2 H21 2.3393 no . .
H2 H63A 3.5133 no . .
H2 H63B 3.0448 no . .
H2 H63C 2.4222 no . .
H3 H5 2.1796 no . .
H3 H8 2.2037 no . .
H3 H43 3.5723 no . .
H3 H46 3.5519 no . .
H5 H6 3.5600 no . .
H5 H8 3.5403 no . .
H5 H43 2.2750 no . .
H6 H8 3.5853 no . .
H6 H43 2.2158 no . .
H6 H46 2.2258 no . .
H7 H11 2.1218 no . .
H7 H20 2.2413 no . .
H7 H44 3.5723 no . .
H7 H47 3.4868 no . .
H8 H46 2.2705 no . .
H9 H14 2.3180 no . .
H9 H63A 2.4540 no . .
H9 H63B 3.0282 no . .
H9 H63C 3.5355 no . .
H11 H20 3.5255 no . .
H11 H27 3.5999 no . .
H11 H47 2.1667 no . .
H14 H62 2.3318 no . .
H16 H41 2.3319 no . .
H16 H66 2.3795 no . .
H20 H44 2.2876 no . .
H21 H41 2.3336 no . .
H26 H30 2.2122 no . .
H26 H73A 2.3434 no . .
H26 H73B 3.3734 no . .
H26 H73C 3.2769 no . .
H27 H44 2.2726 no . .
H27 H47 2.2911 no . .
H30 H39 2.3294 no . .
H31 H37 2.1778 no . .
H31 H75A 2.4685 no . .
H31 H75B 2.9943 no . .
H31 H75C 3.5425 no . .
H36 H48 2.3819 no . .
H36 H73A 3.5917 no . .
H36 H73B 2.6516 no . .
H36 H73C 2.7534 no . .
H37 H39 2.3293 no . .
H42 H50 2.2925 no . .
H42 H62 2.3260 no . .
H43 H46 3.5489 no . .
H44 H47 3.5715 no . .
H48 H54 2.3313 no . .
H50 H71A 3.3345 no . .
H50 H71B 2.3465 no . .
H50 H71C 3.3492 no . .
H53 H68 2.3556 no . .
H53 H77A 3.1484 no . .
H53 H77B 3.4861 no . .
H53 H77C 2.4056 no . .
H54 H55 2.3308 no . .
H55 H61 2.4499 no . .
H57 H70 2.2862 no . .
H57 H75A 3.5126 no . .
H57 H75B 3.0428 no . .
H57 H75C 2.4227 no . .
H60 H69 2.3428 no . .
H60 H72 2.3317 no . .
H61 H78A 3.2498 no . .
H61 H78B 3.3919 no . .
H61 H78C 2.3421 no . .
H65 H74 2.4139 no . .
H65 H78A 2.8133 no . .
H65 H78B 2.6362 no . .
H66 H77A 2.8927 no . .
H66 H77B 2.4993 no . .
H66 H77C 3.5523 no . .
H68 H72 2.3256 no . .
H69 H71A 2.7565 no . .
H69 H71C 2.7078 no . .
H70 H76 2.3261 no . .
H74 H76 2.3299 no . .
C1 H73A 2.7745 no . .
C2 H46 3.4652 no . 2_645
C2 H69 3.3169 no . 5_767
C2 H73A 2.8220 no . .
C2 H73B 3.3797 no . .
C3 H6 3.3862 no . 5_767
C3 H26 3.4334 no . .
C3 H63A 3.5625 no . 2_655
C3 H63C 3.3414 no . 2_655
C3 H73A 2.7957 no . .
C4 H62 2.9022 no . 2_655
C4 H74 3.3099 no . 8_556
C5 H30 3.0804 no . .
C5 H63B 3.5040 no . 2_655
C6 H73C 3.3604 no . 2_655
C7 H62 2.9213 no . 2_655
C7 H65 3.0409 no . 8_556
C7 H74 3.3754 no . 8_556
C7 H77A 3.0717 no . 6_467
C7 H78A 3.3714 no . 8_556
C8 H63C 3.0582 no . 2_655
C9 H53 3.5891 no . 5_767
C9 H73A 2.9636 no . .
C9 H73B 3.2964 no . .
C10 H73A 2.9153 no . .
C10 H73B 3.0291 no . .
C11 H9 3.5971 no . 2_655
C11 H14 3.1169 no . 2_655
C11 H75A 3.2154 no . 2_645
C11 H75B 2.9536 no . 2_645
C11 H77A 3.4712 no . 6_467
C11 H77C 3.2370 no . 6_467
C12 H62 3.1246 no . 2_655
C12 H65 3.1354 no . 8_556
C12 H77A 3.5569 no . 6_467
C12 H78B 3.5972 no . 8_556
C13 H14 3.0896 no . 2_655
C13 H62 2.6632 no . 2_655
C13 H65 3.4818 no . 8_556
C13 H74 2.7542 no . 8_556
C13 H77A 3.5570 no . 6_467
C14 H26 3.5172 no . .
C14 H30 2.9109 no . .
C14 H77A 3.2814 no . 5_767
C15 H14 2.7784 no . 2_655
C15 H62 3.4508 no . 2_655
C15 H74 3.2088 no . 8_556
C15 H75B 2.9689 no . 2_645
C16 H50 3.5165 no . 5_767
C16 H60 2.8866 no . 6_467
C16 H69 2.9560 no . 6_467
C17 H48 3.2538 no . 2_655
C18 H9 3.3743 no . 2_655
C18 H75A 3.3981 no . 2_645
C18 H75B 3.0528 no . 2_645
C19 H31 3.3340 no . 2_645
C19 H53 3.4029 no . 6_467
C20 H77A 3.3777 no . 6_467
C20 H77B 3.3554 no . 6_467
C20 H78A 3.2649 no . 8_556
C20 H78B 3.3589 no . 8_556
C21 H60 3.0953 no . 6_467
C21 H68 3.4279 no . 2_645
C21 H71C 3.0339 no . 5_767
C21 H72 3.2933 no . 6_467
C22 H16 3.5843 no . 5_667
C22 H41 3.5262 no . 5_667
C22 H70 3.4261 no . 7_646
C22 H76 3.2490 no . 7_646
C23 H69 3.2115 no . 6_467
C23 H71A 3.5008 no . 6_467
C23 H71C 3.3425 no . 6_467
C24 H60 3.5176 no . 6_467
C24 H63C 3.4637 no . 2_655
C24 H72 3.5022 no . 6_467
C25 H2 3.5393 no . 2_655
C25 H21 2.9475 no . 2_655
C26 H63A 3.1493 no . 2_655
C26 H68 3.3187 no . 6_467
C27 H70 3.1395 no . 7_646
C27 H77C 3.4195 no . 6_467
C28 H54 3.5762 no . 2_555
C28 H55 3.4568 no . 2_555
C28 H75C 2.9444 no . 7_646
C29 H9 3.4801 no . 5_767
C29 H21 3.0305 no . 2_655
C30 H9 3.3939 no . 2_655
C30 H63A 3.2975 no . 2_655
C30 H63B 3.4917 no . 2_655
C30 H75B 3.1683 no . 2_645
C31 H14 3.3195 no . 2_655
C31 H62 2.6339 no . 2_655
C31 H74 2.7141 no . 8_556
C31 H76 3.1807 no . 8_556
C32 H30 3.1245 no . .
C32 H39 3.0770 no . .
C33 H26 3.3446 no . .
C33 H30 2.9800 no . .
C34 H70 2.9745 no . 7_646
C35 H6 3.4929 no . 5_767
C35 H26 3.3158 no . .
C35 H73A 2.9193 no . .
C36 H37 3.5880 no . 2_645
C36 H41 3.3622 no . 5_667
C37 H14 3.1438 no . 2_655
C37 H74 3.2511 no . 8_556
C37 H75B 3.0949 no . 2_645
C38 H2 3.5853 no . 5_767
C38 H36 3.2129 no . 2_655
C38 H73B 3.4628 no . 2_655
C38 H73C 3.5347 no . 2_655
C39 H42 3.5585 no . .
C39 H75B 3.1985 no . 2_645
C40 H2 3.5297 no . 5_767
C40 H73B 3.3514 no . 2_655
C40 H73C 2.8889 no . 2_655
C41 H60 2.7617 no . 6_467
C41 H68 3.5365 no . 2_645
C41 H71B 3.4824 no . 5_767
C41 H71C 2.8869 no . 5_767
C42 H30 3.0653 no . .
C42 H39 3.0440 no . .
C42 H66 3.4484 no . 5_767
C42 H77A 3.4301 no . 5_767
C43 H8 3.5057 no . 5_767
C43 H36 3.5765 no . 2_655
C43 H39 3.5683 no . .
C43 H63B 3.4579 no . 2_655
C43 H73B 3.2889 no . 2_655
C44 H57 3.2741 no . 7_646
C44 H75C 3.1487 no . 7_646
C44 H77B 3.4956 no . 6_467
C45 H57 3.4425 no . 7_646
C45 H71B 3.5203 no . 1_455
C45 H75C 3.2590 no . 7_646
C46 H2 3.0031 no . 2_655
C46 H5 3.5965 no . 5_767
C46 H21 3.3660 no . 2_655
C46 H63C 3.5030 no . 2_655
C47 H31 3.3351 no . 2_645
C47 H75A 3.5030 no . 2_645
C47 H76 3.3530 no . 7_646
C47 H77C 3.2315 no . 6_467
C48 H16 3.5143 no . 5_667
C48 H70 3.5411 no . 7_646
C48 H71A 3.2439 no . 2_645
C48 H76 3.5321 no . 7_646
C49 H78A 3.3518 no . 8_556
C49 H78B 3.0160 no . 8_556
C50 H48 3.3997 no . 2_655
C51 H68 3.2860 no . 6_467
C52 H54 2.9494 no . 2_555
C52 H75C 2.8970 no . 7_646
C53 H9 3.3637 no . 5_767
C53 H21 3.4241 no . 2_655
C53 H41 3.5968 no . 2_655
C53 H71C 3.1679 no . 6_467
C54 H65 3.5102 no . 2_545
C54 H70 3.3911 no . 7_646
C54 H71A 2.8920 no . 2_645
C54 H78B 3.1831 no . 2_545
C55 H65 3.3543 no . 2_545
C55 H70 3.1135 no . 7_646
C56 H55 3.4975 no . 2_555
C57 H62 3.1110 no . 2_655
C57 H65 3.5657 no . 8_556
C58 H8 3.5629 no . 5_767
C58 H39 3.2383 no . .
C59 H50 3.5425 no . 5_767
C59 H60 3.3179 no . 6_467
C59 H63C 3.5680 no . 2_655
C59 H69 3.1466 no . 6_467
C60 H63C 3.2099 no . 5_767
C60 H73C 2.7194 no . 2_655
C61 H54 3.5135 no . 2_555
C61 H71B 3.5894 no . 1_455
C61 H75C 3.1170 no . 7_646
C62 H30 2.9671 no . .
C62 H31 3.5807 no . 2_645
C62 H77A 2.7897 no . 5_767
C63 H3 2.9779 no . 2_645
C63 H26 3.3097 no . 2_645
C63 H30 3.4779 no . 2_645
C63 H43 3.5389 no . 2_645
C63 H46 3.3468 no . 2_645
C63 H73B 3.3567 no . .
C64 H37 3.5755 no . 2_645
C64 H41 3.4071 no . 5_667
C64 H76 3.4117 no . 7_646
C65 H54 2.9765 no . 2_555
C65 H55 3.1713 no . 2_555
C65 H75C 2.8013 no . 7_646
C66 H71A 2.8407 no . 6_467
C66 H71C 2.8904 no . 6_467
C67 H71A 3.2024 no . 6_467
C67 H71C 2.7712 no . 6_467
C68 H21 3.0154 no . 2_655
C68 H63A 3.2804 no . 5_767
C68 H72 3.5663 no . 5_777
C68 H73C 3.4949 no . 2_655
C69 H2 3.1962 no . 5_767
C69 H16 3.4105 no . 6_567
C69 H36 3.3073 no . 2_655
C70 H78B 3.0297 no . 8_556
C71 H16 3.5932 no . 6_567
C71 H41 3.4741 no . 5_767
C71 H48 3.5915 no . 2_655
C71 H54 3.1205 no . 2_655
C71 H66 3.4362 no . 6_567
C71 H77B 3.2066 no . 6_567
C72 H63A 3.1032 no . 5_767
C72 H63C 3.2398 no . 5_767
C72 H72 3.3207 no . 5_777
C72 H73C 3.0490 no . 2_655
C72 H73C 3.4085 no . 6_567
C73 H63B 3.5958 no . .
C73 H72 3.1338 no . 6_467
C74 H31 3.4483 no . 8_456
C74 H37 3.4246 no . 8_456
C76 H31 3.3529 no . 8_456
C76 H37 3.3943 no . 8_456
C76 H75A 3.4897 no . 8_456
C76 H78B 3.3894 no . 8_556
C77 H7 3.5063 no . 6_567
C77 H11 3.0121 no . 6_567
C77 H20 2.8597 no . 6_567
C77 H27 3.2692 no . 6_567
C77 H62 3.4804 no . 5_767
C77 H71A 3.4329 no . 6_467
C77 H71C 3.2875 no . 6_467
C78 H7 3.5748 no . 8_456
C78 H54 3.3336 no . 2_555
H2 C25 3.5393 no . 2_645
H2 C38 3.5853 no . 5_767
H2 C40 3.5297 no . 5_767
H2 C46 3.0031 no . 2_645
H2 C69 3.1962 no . 5_767
H2 H46 2.6522 no . 2_645
H2 H69 2.7473 no . 5_767
H2 H73A 3.3732 no . .
H3 C63 2.9779 no . 2_655
H3 H26 3.4436 no . .
H3 H63A 3.0000 no . 2_655
H3 H63B 2.8471 no . 2_655
H3 H63C 2.5913 no . 2_655
H3 H73A 3.3234 no . .
H5 C46 3.5965 no . 5_767
H5 H6 3.5862 no . 5_767
H5 H8 3.2180 no . 5_767
H5 H63B 3.2266 no . 2_655
H6 C3 3.3862 no . 5_767
H6 C35 3.4929 no . 5_767
H6 H5 3.5862 no . 5_767
H7 C77 3.5063 no . 6_467
H7 C78 3.5748 no . 8_556
H7 H62 3.5101 no . 2_655
H7 H65 3.2364 no . 8_556
H7 H75A 3.5228 no . 2_645
H7 H77A 2.9286 no . 6_467
H7 H77C 3.2721 no . 6_467
H7 H78A 2.7938 no . 8_556
H8 C43 3.5057 no . 5_767
H8 C58 3.5629 no . 5_767
H8 H5 3.2180 no . 5_767
H8 H63C 2.9586 no . 2_655
H9 C11 3.5971 no . 2_645
H9 C18 3.3743 no . 2_645
H9 C29 3.4801 no . 5_767
H9 C30 3.3939 no . 2_645
H9 C53 3.3637 no . 5_767
H9 H53 2.9734 no . 5_767
H9 H73A 3.5716 no . .
H11 C77 3.0121 no . 6_467
H11 H14 3.3925 no . 2_655
H11 H53 3.3743 no . 6_467
H11 H75A 3.2885 no . 2_645
H11 H75B 3.4520 no . 2_645
H11 H77A 2.7683 no . 6_467
H11 H77C 2.4042 no . 6_467
H14 C11 3.1169 no . 2_645
H14 C13 3.0896 no . 2_645
H14 C15 2.7784 no . 2_645
H14 C31 3.3195 no . 2_645
H14 C37 3.1438 no . 2_645
H14 H11 3.3925 no . 2_645
H14 H26 3.5395 no . .
H14 H30 3.3960 no . .
H14 H31 3.2084 no . 2_645
H14 H37 3.4657 no . 2_645
H14 H77A 3.4110 no . 5_767
H16 C22 3.5843 no . 5_667
H16 C48 3.5143 no . 5_667
H16 C69 3.4105 no . 6_467
H16 C71 3.5932 no . 6_467
H16 H60 3.2483 no . 6_467
H16 H69 2.7788 no . 6_467
H16 H71A 2.8295 no . 6_467
H20 C77 2.8597 no . 6_467
H20 H77A 2.5831 no . 6_467
H20 H77B 2.5763 no . 6_467
H20 H77C 2.9467 no . 6_467
H20 H78A 3.3578 no . 8_556
H21 C25 2.9475 no . 2_645
H21 C29 3.0305 no . 2_645
H21 C46 3.3660 no . 2_645
H21 C53 3.4241 no . 2_645
H21 C68 3.0154 no . 2_645
H21 H46 3.5512 no . 2_645
H21 H60 3.5464 no . 6_467
H21 H68 2.8191 no . 2_645
H21 H71C 3.0531 no . 5_767
H21 H72 3.2606 no . 6_467
H26 C3 3.4334 no . .
H26 C14 3.5172 no . .
H26 C33 3.3446 no . .
H26 C35 3.3158 no . .
H26 C63 3.3097 no . 2_655
H26 H3 3.4436 no . .
H26 H14 3.5395 no . .
H26 H63A 2.4058 no . 2_655
H26 H63B 3.5079 no . 2_655
H26 H68 3.4893 no . 6_467
H27 C77 3.2692 no . 6_467
H27 H70 3.5900 no . 7_646
H27 H71B 3.5481 no . 1_455
H27 H77B 3.1983 no . 6_467
H27 H77C 2.4967 no . 6_467
H30 C5 3.0804 no . .
H30 C14 2.9109 no . .
H30 C32 3.1245 no . .
H30 C33 2.9800 no . .
H30 C42 3.0653 no . .
H30 C62 2.9671 no . .
H30 C63 3.4779 no . 2_655
H30 H14 3.3960 no . .
H30 H62 3.4916 no . .
H30 H63A 2.9528 no . 2_655
H30 H63B 3.0967 no . 2_655
H31 C19 3.3340 no . 2_655
H31 C47 3.3351 no . 2_655
H31 C62 3.5807 no . 2_655
H31 C74 3.4483 no . 8_556
H31 C76 3.3529 no . 8_556
H31 H14 3.2084 no . 2_655
H31 H47 3.4423 no . 2_655
H31 H62 3.0678 no . 2_655
H31 H74 2.8863 no . 8_556
H31 H76 2.6838 no . 8_556
H36 C38 3.2129 no . 2_645
H36 C43 3.5765 no . 2_645
H36 C69 3.3073 no . 2_645
H36 H39 3.5448 no . 2_645
H36 H41 3.3473 no . 5_667
H36 H60 3.2809 no . 2_645
H36 H69 3.5667 no . 2_645
H37 C36 3.5880 no . 2_655
H37 C64 3.5755 no . 2_655
H37 C74 3.4246 no . 8_556
H37 C76 3.3943 no . 8_556
H37 H14 3.4657 no . 2_655
H37 H74 2.8984 no . 8_556
H37 H76 2.8376 no . 8_556
H39 C32 3.0770 no . .
H39 C42 3.0440 no . .
H39 C43 3.5683 no . .
H39 C58 3.2383 no . .
H39 H36 3.5448 no . 2_655
H39 H42 3.0341 no . .
H39 H43 3.5734 no . .
H39 H48 3.5661 no . 2_655
H39 H63B 3.5950 no . 2_655
H39 H73B 3.3359 no . 2_655
H41 C22 3.5262 no . 5_667
H41 C36 3.3622 no . 5_667
H41 C53 3.5968 no . 2_645
H41 C64 3.4071 no . 5_667
H41 C71 3.4741 no . 5_767
H41 H36 3.3473 no . 5_667
H41 H53 3.3981 no . 2_645
H41 H60 3.0599 no . 6_467
H41 H68 3.0382 no . 2_645
H41 H71B 3.3989 no . 5_767
H41 H71C 2.7901 no . 5_767
H42 C39 3.5585 no . .
H42 H39 3.0341 no . .
H42 H66 3.5105 no . 5_767
H43 C63 3.5389 no . 2_655
H43 H39 3.5734 no . .
H43 H63B 2.5999 no . 2_655
H43 H73B 2.9686 no . 2_655
H44 H57 3.2654 no . 7_646
H44 H70 3.2776 no . 7_646
H44 H77B 3.3741 no . 6_467
H44 H77C 3.3984 no . 6_467
H44 H78A 3.3444 no . 8_556
H46 C2 3.4652 no . 2_655
H46 C63 3.3468 no . 2_655
H46 H2 2.6522 no . 2_655
H46 H21 3.5512 no . 2_655
H46 H63B 3.2476 no . 2_655
H46 H63C 2.7002 no . 2_655
H47 H31 3.4423 no . 2_645
H47 H75A 2.9675 no . 2_645
H47 H76 3.0793 no . 7_646
H47 H77C 2.8698 no . 6_467
H48 C17 3.2538 no . 2_645
H48 C50 3.3997 no . 2_645
H48 C71 3.5915 no . 2_645
H48 H39 3.5661 no . 2_645
H48 H71A 3.1944 no . 2_645
H50 C16 3.5165 no . 5_767
H50 C59 3.5425 no . 5_767
H50 H66 3.0706 no . 5_767
H53 C9 3.5891 no . 5_767
H53 C19 3.4029 no . 6_567
H53 H9 2.9734 no . 5_767
H53 H11 3.3743 no . 6_567
H53 H41 3.3981 no . 2_655
H54 C28 3.5762 no . 2_545
H54 C52 2.9494 no . 2_545
H54 C61 3.5135 no . 2_545
H54 C65 2.9765 no . 2_545
H54 C71 3.1205 no . 2_645
H54 C78 3.3336 no . 2_545
H54 H65 3.1401 no . 2_545
H54 H71A 2.5598 no . 2_645
H54 H71B 2.9187 no . 2_645
H54 H78B 2.8485 no . 2_545
H55 C28 3.4568 no . 2_545
H55 C56 3.4975 no . 2_545
H55 C65 3.1713 no . 2_545
H55 H65 2.8451 no . 2_545
H55 H70 3.5467 no . 7_646
H57 C44 3.2741 no . 7_656
H57 C45 3.4425 no . 7_656
H57 H44 3.2654 no . 7_656
H57 H78C 3.4321 no . 2_555
H60 C16 2.8866 no . 6_567
H60 C21 3.0953 no . 6_567
H60 C24 3.5176 no . 6_567
H60 C41 2.7617 no . 6_567
H60 C59 3.3179 no . 6_567
H60 H16 3.2483 no . 6_567
H60 H21 3.5464 no . 6_567
H60 H36 3.2809 no . 2_655
H60 H41 3.0599 no . 6_567
H60 H63C 3.2274 no . 5_767
H60 H73C 3.0005 no . 2_655
H62 C4 2.9022 no . 2_645
H62 C7 2.9213 no . 2_645
H62 C12 3.1246 no . 2_645
H62 C13 2.6632 no . 2_645
H62 C15 3.4508 no . 2_645
H62 C31 2.6339 no . 2_645
H62 C57 3.1110 no . 2_645
H62 C77 3.4804 no . 5_767
H62 H7 3.5101 no . 2_645
H62 H30 3.4916 no . .
H62 H31 3.0678 no . 2_645
H62 H77A 2.5530 no . 5_767
H63A C3 3.5625 no . 2_645
H63A C26 3.1493 no . 2_645
H63A C30 3.2975 no . 2_645
H63A C68 3.2804 no . 5_767
H63A C72 3.1032 no . 5_767
H63A H3 3.0000 no . 2_645
H63A H26 2.4058 no . 2_645
H63A H30 2.9528 no . 2_645
H63A H68 3.4406 no . 5_767
H63A H72 3.1393 no . 5_767
H63B C5 3.5040 no . 2_645
H63B C30 3.4917 no . 2_645
H63B C43 3.4579 no . 2_645
H63B C73 3.5958 no . .
H63B H3 2.8471 no . 2_645
H63B H5 3.2266 no . 2_645
H63B H26 3.5079 no . 2_645
H63B H30 3.0967 no . 2_645
H63B H39 3.5950 no . 2_645
H63B H43 2.5999 no . 2_645
H63B H46 3.2476 no . 2_645
H63B H73B 2.7528 no . .
H63C C3 3.3414 no . 2_645
H63C C8 3.0582 no . 2_645
H63C C24 3.4637 no . 2_645
H63C C46 3.5030 no . 2_645
H63C C59 3.5680 no . 2_645
H63C C60 3.2099 no . 5_767
H63C C72 3.2398 no . 5_767
H63C H3 2.5913 no . 2_645
H63C H8 2.9586 no . 2_645
H63C H46 2.7002 no . 2_645
H63C H60 3.2274 no . 5_767
H63C H72 3.2778 no . 5_767
H65 C7 3.0409 no . 8_456
H65 C12 3.1354 no . 8_456
H65 C13 3.4818 no . 8_456
H65 C54 3.5102 no . 2_555
H65 C55 3.3543 no . 2_555
H65 C57 3.5657 no . 8_456
H65 H7 3.2364 no . 8_456
H65 H54 3.1401 no . 2_555
H65 H55 2.8451 no . 2_555
H65 H75C 3.2410 no . 7_646
H66 C42 3.4484 no . 5_767
H66 C71 3.4362 no . 6_467
H66 H42 3.5105 no . 5_767
H66 H50 3.0706 no . 5_767
H66 H71A 2.6926 no . 6_467
H66 H71C 3.2347 no . 6_467
H68 C21 3.4279 no . 2_655
H68 C26 3.3187 no . 6_567
H68 C41 3.5365 no . 2_655
H68 C51 3.2860 no . 6_567
H68 H21 2.8191 no . 2_655
H68 H26 3.4893 no . 6_567
H68 H41 3.0382 no . 2_655
H68 H63A 3.4406 no . 5_767
H68 H72 3.5873 no . 5_777
H68 H73C 3.2032 no . 6_567
H69 C2 3.3169 no . 5_767
H69 C16 2.9560 no . 6_567
H69 C23 3.2115 no . 6_567
H69 C59 3.1466 no . 6_567
H69 H2 2.7473 no . 5_767
H69 H16 2.7788 no . 6_567
H69 H36 3.5667 no . 2_655
H70 C22 3.4261 no . 7_656
H70 C27 3.1395 no . 7_656
H70 C34 2.9745 no . 7_656
H70 C48 3.5411 no . 7_656
H70 C54 3.3911 no . 7_656
H70 C55 3.1135 no . 7_656
H70 H27 3.5900 no . 7_656
H70 H44 3.2776 no . 7_656
H70 H55 3.5467 no . 7_656
H70 H78B 3.3473 no . 8_556
H71A C23 3.5008 no . 6_567
H71A C48 3.2439 no . 2_655
H71A C54 2.8920 no . 2_655
H71A C66 2.8407 no . 6_567
H71A C67 3.2024 no . 6_567
H71A C77 3.4329 no . 6_567
H71A H16 2.8295 no . 6_567
H71A H48 3.1944 no . 2_655
H71A H54 2.5598 no . 2_655
H71A H66 2.6926 no . 6_567
H71A H77B 2.8056 no . 6_567
H71B C41 3.4824 no . 5_767
H71B C45 3.5203 no . 1_655
H71B C61 3.5894 no . 1_655
H71B H27 3.5481 no . 1_655
H71B H41 3.3989 no . 5_767
H71B H54 2.9187 no . 2_655
H71B H77B 3.1559 no . 6_567
H71C C21 3.0339 no . 5_767
H71C C23 3.3425 no . 6_567
H71C C41 2.8869 no . 5_767
H71C C53 3.1679 no . 6_567
H71C C66 2.8904 no . 6_567
H71C C67 2.7712 no . 6_567
H71C C77 3.2875 no . 6_567
H71C H21 3.0531 no . 5_767
H71C H41 2.7901 no . 5_767
H71C H66 3.2347 no . 6_567
H71C H77B 3.0318 no . 6_567
H71C H77C 3.4386 no . 6_567
H72 C21 3.2933 no . 6_567
H72 C24 3.5022 no . 6_567
H72 C68 3.5663 no . 5_777
H72 C72 3.3207 no . 5_777
H72 C73 3.1338 no . 6_567
H72 H21 3.2606 no . 6_567
H72 H63A 3.1393 no . 5_767
H72 H63C 3.2778 no . 5_767
H72 H68 3.5873 no . 5_777
H72 H72 3.1750 no . 5_777
H72 H73A 2.8729 no . 6_567
H72 H73C 3.4877 no . 2_655
H72 H73C 2.6271 no . 6_567
H73A C1 2.7745 no . .
H73A C2 2.8220 no . .
H73A C3 2.7957 no . .
H73A C9 2.9636 no . .
H73A C10 2.9153 no . .
H73A C35 2.9193 no . .
H73A H2 3.3732 no . .
H73A H3 3.3234 no . .
H73A H9 3.5716 no . .
H73A H72 2.8729 no . 6_467
H73B C2 3.3797 no . .
H73B C9 3.2964 no . .
H73B C10 3.0291 no . .
H73B C38 3.4628 no . 2_645
H73B C40 3.3514 no . 2_645
H73B C43 3.2889 no . 2_645
H73B C63 3.3567 no . .
H73B H39 3.3359 no . 2_645
H73B H43 2.9686 no . 2_645
H73B H63B 2.7528 no . .
H73C C6 3.3604 no . 2_645
H73C C38 3.5347 no . 2_645
H73C C40 2.8889 no . 2_645
H73C C60 2.7194 no . 2_645
H73C C68 3.4949 no . 2_645
H73C C72 3.0490 no . 2_645
H73C C72 3.4085 no . 6_467
H73C H60 3.0005 no . 2_645
H73C H68 3.2033 no . 6_467
H73C H72 3.4877 no . 2_645
H73C H72 2.6271 no . 6_467
H74 C4 3.3099 no . 8_456
H74 C7 3.3754 no . 8_456
H74 C13 2.7542 no . 8_456
H74 C15 3.2088 no . 8_456
H74 C31 2.7141 no . 8_456
H74 C37 3.2511 no . 8_456
H74 H31 2.8863 no . 8_456
H74 H37 2.8984 no . 8_456
H74 H75B 3.4765 no . 7_646
H74 H75C 3.4918 no . 7_646
H75A C11 3.2154 no . 2_655
H75A C18 3.3981 no . 2_655
H75A C47 3.5030 no . 2_655
H75A C76 3.4897 no . 8_556
H75A H7 3.5228 no . 2_655
H75A H11 3.2885 no . 2_655
H75A H47 2.9675 no . 2_655
H75A H76 2.9830 no . 8_556
H75A H78A 3.2983 no . 7_656
H75B C11 2.9536 no . 2_655
H75B C15 2.9689 no . 2_655
H75B C18 3.0528 no . 2_655
H75B C30 3.1683 no . 2_655
H75B C37 3.0949 no . 2_655
H75B C39 3.1985 no . 2_655
H75B H11 3.4520 no . 2_655
H75B H74 3.4765 no . 7_656
H75C C28 2.9444 no . 7_656
H75C C44 3.1487 no . 7_656
H75C C45 3.2590 no . 7_656
H75C C52 2.8970 no . 7_656
H75C C61 3.1170 no . 7_656
H75C C65 2.8013 no . 7_656
H75C H65 3.2410 no . 7_656
H75C H74 3.4918 no . 7_656
H75C H78A 3.4370 no . 7_656
H76 C22 3.2490 no . 7_656
H76 C31 3.1807 no . 8_456
H76 C47 3.3530 no . 7_656
H76 C48 3.5321 no . 7_656
H76 C64 3.4117 no . 7_656
H76 H31 2.6838 no . 8_456
H76 H37 2.8376 no . 8_456
H76 H47 3.0793 no . 7_656
H76 H75A 2.9830 no . 8_456
H77A C7 3.0717 no . 6_567
H77A C11 3.4712 no . 6_567
H77A C12 3.5569 no . 6_567
H77A C13 3.5570 no . 6_567
H77A C14 3.2814 no . 5_767
H77A C20 3.3777 no . 6_567
H77A C42 3.4301 no . 5_767
H77A C62 2.7897 no . 5_767
H77A H7 2.9286 no . 6_567
H77A H11 2.7683 no . 6_567
H77A H14 3.4110 no . 5_767
H77A H20 2.5831 no . 6_567
H77A H62 2.5530 no . 5_767
H77B C20 3.3554 no . 6_567
H77B C44 3.4956 no . 6_567
H77B C71 3.2066 no . 6_467
H77B H20 2.5763 no . 6_567
H77B H27 3.1983 no . 6_567
H77B H44 3.3741 no . 6_567
H77B H71A 2.8056 no . 6_467
H77B H71B 3.1559 no . 6_467
H77B H71C 3.0318 no . 6_467
H77C C11 3.2370 no . 6_567
H77C C27 3.4195 no . 6_567
H77C C47 3.2315 no . 6_567
H77C H7 3.2721 no . 6_567
H77C H11 2.4042 no . 6_567
H77C H20 2.9467 no . 6_567
H77C H27 2.4967 no . 6_567
H77C H44 3.3984 no . 6_567
H77C H47 2.8698 no . 6_567
H77C H71C 3.4386 no . 6_467
H78A C7 3.3714 no . 8_456
H78A C20 3.2649 no . 8_456
H78A C49 3.3518 no . 8_456
H78A H7 2.7938 no . 8_456
H78A H20 3.3578 no . 8_456
H78A H44 3.3444 no . 8_456
H78A H75A 3.2983 no . 7_646
H78A H75C 3.4370 no . 7_646
H78B C12 3.5972 no . 8_456
H78B C20 3.3589 no . 8_456
H78B C49 3.0160 no . 8_456
H78B C54 3.1831 no . 2_555
H78B C70 3.0297 no . 8_456
H78B C76 3.3894 no . 8_456
H78B H54 2.8485 no . 2_555
H78B H70 3.3473 no . 8_456
H78C H57 3.4321 no . 2_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        3Me-[6]CMP
