# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_489_1018a_FS
_database_code_depnum_ccdc_archive 'CCDC 1942934'
loop_
_audit_author_name
_audit_author_address
'Hiromi Ota'
;Okayama University
Japan
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C132 H118'
_chemical_formula_moiety         'C132 H118'
_chemical_formula_weight         1704.38
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   56.145(2)
_cell_length_b                   7.4648(2)
_cell_length_c                   17.3511(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.140(8)
_cell_angle_gamma                90.0000
_cell_volume                     6910.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13274
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.30
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820.00
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.992

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            38345
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_theta_max         27.303
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14531
_reflns_number_gt                9205
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.930

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2684
_refine_ls_wR_factor_gt          0.2418
_refine_ls_number_restraints     1078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14531
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1374P)²+4.5596P] 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         0.49
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   3.9(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C111 C 0.55982(9) 0.7084(7) 0.6610(3) 0.0267(12) Uani 1 1 d . U . . .
C112 C 0.53478(9) 0.6605(7) 0.6536(3) 0.0260(12) Uani 1 1 d . U . . .
H112 H 0.529018 0.662576 0.699626 0.031 Uiso 1 1 calc R U . . .
C113 C 0.51878(8) 0.6104(7) 0.5779(3) 0.0202(10) Uani 1 1 d . U . . .
C114 C 0.52649(8) 0.6198(7) 0.5078(3) 0.0192(10) Uani 1 1 d . U . . .
C115 C 0.54987(9) 0.6869(8) 0.5117(3) 0.0263(11) Uani 1 1 d . U . . .
C116 C 0.56744(9) 0.7140(7) 0.5902(3) 0.0247(11) Uani 1 1 d . U . . .
C211 C 0.55806(9) 0.7239(7) 0.4403(3) 0.0231(11) Uani 1 1 d . U . . .
C212 C 0.54098(8) 0.7533(7) 0.3660(3) 0.0241(11) Uani 1 1 d . U . . .
H212 H 0.523648 0.756358 0.360958 0.029 Uiso 1 1 calc R U . . .
C213 C 0.54849(9) 0.7795(8) 0.2963(3) 0.0282(11) Uani 1 1 d . U . . .
C214 C 0.57315(9) 0.7757(8) 0.3041(3) 0.0290(12) Uani 1 1 d . U . . .
H214 H 0.578138 0.784918 0.256693 0.035 Uiso 1 1 calc R U . . .
C215 C 0.59146(8) 0.7587(7) 0.3787(3) 0.0233(11) Uani 1 1 d . U . . .
C216 C 0.58420(8) 0.7365(7) 0.4507(3) 0.0220(10) Uani 1 1 d . U . . .
C217 C 0.52793(8) 0.8052(9) 0.2137(3) 0.0305(12) Uani 1 1 d . U . . .
C218 C 0.51058(10) 0.9596(10) 0.2172(4) 0.0401(15) Uani 1 1 d . U . . .
H21A H 0.497753 0.973063 0.164217 0.048 Uiso 1 1 calc R U . . .
H21B H 0.502477 0.934588 0.258541 0.048 Uiso 1 1 calc R U . . .
H21C H 0.520325 1.070452 0.230932 0.048 Uiso 1 1 calc R U . . .
C219 C 0.51264(11) 0.6256(10) 0.1922(4) 0.0413(15) Uani 1 1 d . U . . .
H21D H 0.524004 0.527338 0.190171 0.050 Uiso 1 1 calc R U . . .
H21E H 0.504635 0.599989 0.233764 0.050 Uiso 1 1 calc R U . . .
H21F H 0.499763 0.637608 0.139299 0.050 Uiso 1 1 calc R U . . .
C220 C 0.53931(10) 0.8298(12) 0.1437(3) 0.0507(19) Uani 1 1 d . U . . .
H22A H 0.550355 0.728485 0.143079 0.061 Uiso 1 1 calc R U . . .
H22B H 0.525793 0.835040 0.091861 0.061 Uiso 1 1 calc R U . . .
H22C H 0.548971 0.941359 0.151748 0.061 Uiso 1 1 calc R U . . .
C311 C 0.61863(8) 0.7635(8) 0.3892(3) 0.0247(11) Uani 1 1 d . U . . .
C312 C 0.62705(9) 0.7645(9) 0.3227(3) 0.0340(13) Uani 1 1 d . U . . .
H312 H 0.615146 0.756138 0.270137 0.041 Uiso 1 1 calc R U . . .
C313 C 0.65243(9) 0.7775(10) 0.3295(3) 0.0364(13) Uani 1 1 d . U . . .
C314 C 0.66976(9) 0.7833(9) 0.4047(3) 0.0349(13) Uani 1 1 d . U . . .
H314 H 0.687066 0.792363 0.409949 0.042 Uiso 1 1 calc R U . . .
C315 C 0.66200(8) 0.7759(8) 0.4758(3) 0.0268(11) Uani 1 1 d . U . . .
C316 C 0.63641(8) 0.7682(7) 0.4690(3) 0.0245(10) Uani 1 1 d . U . . .
C317 C 0.66028(9) 0.7796(12) 0.2517(3) 0.0491(16) Uani 1 1 d . U . . .
C318 C 0.64714(16) 0.9152(17) 0.1975(5) 0.096(3) Uani 1 1 d . U . . .
H31A H 0.629145 0.904273 0.189574 0.115 Uiso 1 1 calc R U . . .
H31B H 0.653007 1.033250 0.220213 0.115 Uiso 1 1 calc R U . . .
H31C H 0.650224 0.901343 0.145207 0.115 Uiso 1 1 calc R U . . .
C319 C 0.65210(19) 0.5924(17) 0.2070(6) 0.101(3) Uani 1 1 d . U . . .
H31D H 0.660778 0.494822 0.242510 0.121 Uiso 1 1 calc R U . . .
H31E H 0.633948 0.577044 0.194284 0.121 Uiso 1 1 calc R U . . .
H31F H 0.656548 0.590197 0.156677 0.121 Uiso 1 1 calc R U . . .
C320 C 0.68831(10) 0.7827(15) 0.2687(4) 0.066(2) Uani 1 1 d . U . . .
H32A H 0.695961 0.685779 0.306415 0.080 Uiso 1 1 calc R U . . .
H32B H 0.692194 0.766158 0.217904 0.080 Uiso 1 1 calc R U . . .
H32C H 0.694978 0.898064 0.292910 0.080 Uiso 1 1 calc R U . . .
C411 C 0.68041(8) 0.7825(7) 0.5574(3) 0.0231(10) Uani 1 1 d . U . . .
C412 C 0.70594(8) 0.7817(8) 0.5680(3) 0.0273(11) Uani 1 1 d . U . . .
H412 H 0.711331 0.775274 0.521293 0.033 Uiso 1 1 calc R U . . .
C413 C 0.72429(8) 0.7901(8) 0.6452(3) 0.0256(11) Uani 1 1 d . U . . .
C414 C 0.71561(8) 0.7970(7) 0.7111(3) 0.0231(10) Uani 1 1 d . U . . .
H414 H 0.727606 0.806609 0.763407 0.028 Uiso 1 1 calc R U . . .
C415 C 0.68987(8) 0.7907(7) 0.7059(3) 0.0222(10) Uani 1 1 d . U . . .
C416 C 0.67213(8) 0.7831(7) 0.6254(3) 0.0200(10) Uani 1 1 d . U . . .
C417 C 0.75207(8) 0.8002(10) 0.6518(3) 0.0350(13) Uani 1 1 d . U . . .
C418 C 0.75659(12) 0.9645(13) 0.6082(5) 0.070(2) Uani 1 1 d . U . . .
H41A H 0.746442 0.958144 0.551008 0.084 Uiso 1 1 calc R U . . .
H41B H 0.751916 1.071399 0.633004 0.084 Uiso 1 1 calc R U . . .
H41C H 0.774376 0.971241 0.612270 0.084 Uiso 1 1 calc R U . . .
C419 C 0.75881(13) 0.6373(14) 0.6076(6) 0.082(3) Uani 1 1 d . U . . .
H41D H 0.756128 0.526577 0.634115 0.099 Uiso 1 1 calc R U . . .
H41E H 0.748148 0.636780 0.550864 0.099 Uiso 1 1 calc R U . . .
H41F H 0.776438 0.645137 0.609803 0.099 Uiso 1 1 calc R U . . .
C420 C 0.76851(9) 0.8223(13) 0.7394(4) 0.056(2) Uani 1 1 d . U . . .
H42A H 0.766366 0.718444 0.771140 0.068 Uiso 1 1 calc R U . . .
H42B H 0.786105 0.831283 0.741369 0.068 Uiso 1 1 calc R U . . .
H42C H 0.763645 0.931442 0.762103 0.068 Uiso 1 1 calc R U . . .
C511 C 0.68164(8) 0.7943(7) 0.7755(3) 0.0196(9) Uani 1 1 d . U . . .
C512 C 0.69866(8) 0.8017(7) 0.8541(3) 0.0239(10) Uani 1 1 d . U . . .
H512 H 0.716061 0.798964 0.860113 0.029 Uiso 1 1 calc R U . . .
C513 C 0.69152(8) 0.8130(7) 0.9240(3) 0.0251(11) Uani 1 1 d . U . . .
C514 C 0.66540(8) 0.8047(8) 0.9121(3) 0.0259(11) Uani 1 1 d . U . . .
H514 H 0.659812 0.806665 0.958499 0.031 Uiso 1 1 calc R U . . .
C515 C 0.64752(8) 0.7940(7) 0.8358(3) 0.0220(10) Uani 1 1 d . U . . .
C516 C 0.65560(8) 0.7890(7) 0.7660(3) 0.0215(10) Uani 1 1 d . U . . .
C517 C 0.71014(9) 0.8167(9) 1.0097(3) 0.0348(13) Uani 1 1 d . U . . .
C518 C 0.73705(9) 0.8288(11) 1.0075(3) 0.0457(17) Uani 1 1 d . U . . .
H51A H 0.740802 0.723975 0.979301 0.055 Uiso 1 1 calc R U . . .
H51B H 0.739052 0.937975 0.978752 0.055 Uiso 1 1 calc R U . . .
H51C H 0.748589 0.832284 1.063055 0.055 Uiso 1 1 calc R U . . .
C519 C 0.70724(14) 0.6437(12) 1.0552(4) 0.066(2) Uani 1 1 d . U . . .
H51D H 0.710593 0.539152 1.025976 0.079 Uiso 1 1 calc R U . . .
H51E H 0.719159 0.645921 1.110124 0.079 Uiso 1 1 calc R U . . .
H51F H 0.690118 0.636519 1.058152 0.079 Uiso 1 1 calc R U . . .
C520 C 0.70520(13) 0.9755(12) 1.0523(4) 0.061(2) Uani 1 1 d . U . . .
H52A H 0.717074 0.978823 1.107313 0.073 Uiso 1 1 calc R U . . .
H52B H 0.707186 1.083632 1.022859 0.073 Uiso 1 1 calc R U . . .
H52C H 0.688053 0.969910 1.055080 0.073 Uiso 1 1 calc R U . . .
C611 C 0.62074(8) 0.7882(8) 0.8281(3) 0.0238(10) Uani 1 1 d . U . . .
C612 C 0.61188(9) 0.8007(9) 0.8935(3) 0.0316(12) Uani 1 1 d . U . . .
H612 H 0.623395 0.819821 0.946045 0.038 Uiso 1 1 calc R U . . .
C613 C 0.58689(9) 0.7863(11) 0.8846(3) 0.0395(13) Uani 1 1 d . U . . .
C614 C 0.57019(9) 0.7599(9) 0.8098(3) 0.0338(13) Uani 1 1 d . U . . .
H614 H 0.552872 0.750938 0.804545 0.041 Uiso 1 1 calc R U . . .
C615 C 0.57760(8) 0.7456(8) 0.7412(3) 0.0272(12) Uani 1 1 d . U . . .
C616 C 0.60348(8) 0.7644(8) 0.7487(3) 0.0268(11) Uani 1 1 d . U . . .
C617 C 0.57904(10) 0.8141(14) 0.9622(4) 0.0602(19) Uani 1 1 d . U . . .
C618 C 0.58900(14) 0.9662(17) 1.0099(6) 0.093(3) Uani 1 1 d . U . . .
H61A H 0.607199 0.969748 1.020829 0.111 Uiso 1 1 calc R U . . .
H61B H 0.581476 1.074852 0.980574 0.111 Uiso 1 1 calc R U . . .
H61C H 0.585211 0.959601 1.061254 0.111 Uiso 1 1 calc R U . . .
C619 C 0.58934(18) 0.6479(17) 1.0173(6) 0.096(3) Uani 1 1 d . U . . .
H61D H 0.582975 0.537913 0.987075 0.115 Uiso 1 1 calc R U . . .
H61E H 0.607697 0.648086 1.033917 0.115 Uiso 1 1 calc R U . . .
H61F H 0.583803 0.653489 1.065549 0.115 Uiso 1 1 calc R U . . .
C620 C 0.55028(12) 0.7996(17) 0.9424(4) 0.079(3) Uani 1 1 d . U . . .
H62A H 0.544248 0.692575 0.909439 0.094 Uiso 1 1 calc R U . . .
H62B H 0.546050 0.790967 0.993011 0.094 Uiso 1 1 calc R U . . .
H62C H 0.542315 0.906217 0.912331 0.094 Uiso 1 1 calc R U . . .
C711 C 0.59413(8) 0.7421(7) 0.5999(3) 0.0224(11) Uani 1 1 d . U . . .
C712 C 0.60172(9) 0.7449(7) 0.5306(3) 0.0234(11) Uani 1 1 d . U . . .
C713 C 0.62781(8) 0.7617(7) 0.5394(3) 0.0200(10) Uani 1 1 d . U . . .
C714 C 0.64601(8) 0.7732(7) 0.6180(3) 0.0214(10) Uani 1 1 d . U . . .
C715 C 0.63782(8) 0.7747(7) 0.6859(3) 0.0202(10) Uani 1 1 d . U . . .
C716 C 0.61167(8) 0.7569(7) 0.6780(3) 0.0221(10) Uani 1 1 d . U . . .
C811 C 0.50688(8) 0.5182(7) 0.4360(3) 0.0167(10) Uani 1 1 d . U . . .
H811 H 0.511995 0.514868 0.385704 0.020 Uiso 1 1 calc R U . . .
C812 C 0.50426(7) 0.3378(7) 0.4667(3) 0.0203(10) Uani 1 1 d . U . . .
C813 C 0.50865(9) 0.1833(7) 0.4330(3) 0.0280(12) Uani 1 1 d . U . . .
H813 H 0.514843 0.184553 0.387905 0.034 Uiso 1 1 calc R U . . .
C814 C 0.50368(10) 0.0157(8) 0.4671(4) 0.0331(13) Uani 1 1 d . U . . .
H814 H 0.505687 -0.094465 0.442436 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C111 C112 1.417(6) . ?
C111 C116 1.422(8) . ?
C111 C615 1.465(7) . ?
C112 C113 1.392(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.415(7) . ?
C113 C811 1.546(6) 2_656 ?
C114 C115 1.387(7) . ?
C114 C811 1.577(7) . ?
C115 C116 1.426(7) . ?
C115 C211 1.475(7) . ?
C116 C711 1.470(6) . ?
C211 C212 1.364(7) . ?
C211 C216 1.425(6) . ?
C212 C213 1.411(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.349(6) . ?
C213 C217 1.547(6) . ?
C214 C215 1.385(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.440(7) . ?
C215 C311 1.479(6) . ?
C216 C712 1.429(6) . ?
C217 C218 1.522(9) . ?
C217 C220 1.550(7) . ?
C217 C219 1.573(9) . ?
C218 H21A 0.9800 . ?
C218 H21B 0.9800 . ?
C218 H21C 0.9800 . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 H21F 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C311 C312 1.377(7) . ?
C311 C316 1.433(6) . ?
C312 C313 1.395(7) . ?
C312 H312 0.9500 . ?
C313 C314 1.364(7) . ?
C313 C317 1.545(8) . ?
C314 C315 1.431(7) . ?
C314 H314 0.9500 . ?
C315 C316 1.405(6) . ?
C315 C411 1.471(6) . ?
C316 C713 1.448(7) . ?
C317 C318 1.422(11) . ?
C317 C320 1.508(7) . ?
C317 C319 1.596(13) . ?
C318 H31A 0.9800 . ?
C318 H31B 0.9800 . ?
C318 H31C 0.9800 . ?
C319 H31D 0.9800 . ?
C319 H31E 0.9800 . ?
C319 H31F 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C411 C412 1.387(6) . ?
C411 C416 1.395(6) . ?
C412 C413 1.415(6) . ?
C412 H412 0.9500 . ?
C413 C414 1.375(6) . ?
C413 C417 1.530(6) . ?
C414 C415 1.421(6) . ?
C414 H414 0.9500 . ?
C415 C511 1.422(6) . ?
C415 C416 1.442(6) . ?
C416 C714 1.434(6) . ?
C417 C418 1.503(10) . ?
C417 C420 1.522(7) . ?
C417 C419 1.546(10) . ?
C418 H41A 0.9800 . ?
C418 H41B 0.9800 . ?
C418 H41C 0.9800 . ?
C419 H41D 0.9800 . ?
C419 H41E 0.9800 . ?
C419 H41F 0.9800 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C511 C512 1.402(6) . ?
C511 C516 1.420(6) . ?
C512 C513 1.393(7) . ?
C512 H512 0.9500 . ?
C513 C514 1.417(6) . ?
C513 C517 1.529(6) . ?
C514 C515 1.393(6) . ?
C514 H514 0.9500 . ?
C515 C516 1.420(6) . ?
C515 C611 1.468(6) . ?
C516 C715 1.440(6) . ?
C517 C520 1.468(10) . ?
C517 C518 1.526(7) . ?
C517 C519 1.548(10) . ?
C518 H51A 0.9800 . ?
C518 H51B 0.9800 . ?
C518 H51C 0.9800 . ?
C519 H51D 0.9800 . ?
C519 H51E 0.9800 . ?
C519 H51F 0.9800 . ?
C520 H52A 0.9800 . ?
C520 H52B 0.9800 . ?
C520 H52C 0.9800 . ?
C611 C612 1.378(7) . ?
C611 C616 1.427(6) . ?
C612 C613 1.367(7) . ?
C612 H612 0.9500 . ?
C613 C614 1.358(7) . ?
C613 C617 1.556(8) . ?
C614 C615 1.383(7) . ?
C614 H614 0.9500 . ?
C615 C616 1.425(6) . ?
C616 C716 1.439(7) . ?
C617 C618 1.414(13) . ?
C617 C620 1.547(8) . ?
C617 C619 1.563(14) . ?
C618 H61A 0.9800 . ?
C618 H61B 0.9800 . ?
C618 H61C 0.9800 . ?
C619 H61D 0.9800 . ?
C619 H61E 0.9800 . ?
C619 H61F 0.9800 . ?
C620 H62A 0.9800 . ?
C620 H62B 0.9800 . ?
C620 H62C 0.9800 . ?
C711 C712 1.395(7) . ?
C711 C716 1.411(6) . ?
C712 C713 1.430(6) . ?
C713 C714 1.430(6) . ?
C714 C715 1.391(6) . ?
C715 C716 1.437(6) . ?
C811 C812 1.473(7) . ?
C811 H811 1.0000 . ?
C812 C813 1.351(7) . ?
C812 C812 1.380(10) 2_656 ?
C813 C814 1.448(8) . ?
C813 H813 0.9500 . ?
C814 C814 1.329(12) 2_656 ?
C814 H814 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C112 C111 C116 119.1(5) . . ?
C112 C111 C615 119.8(5) . . ?
C116 C111 C615 121.1(4) . . ?
C113 C112 C111 118.9(5) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C112 C113 C114 121.2(4) . . ?
C112 C113 C811 124.3(5) . 2_656 ?
C114 C113 C811 114.0(4) . 2_656 ?
C115 C114 C113 121.0(5) . . ?
C115 C114 C811 129.0(5) . . ?
C113 C114 C811 109.3(4) . . ?
C114 C115 C116 117.4(5) . . ?
C114 C115 C211 124.4(5) . . ?
C116 C115 C211 118.2(4) . . ?
C111 C116 C115 121.1(4) . . ?
C111 C116 C711 118.4(4) . . ?
C115 C116 C711 120.5(5) . . ?
C212 C211 C216 120.1(5) . . ?
C212 C211 C115 120.9(4) . . ?
C216 C211 C115 118.9(4) . . ?
C211 C212 C213 121.5(4) . . ?
C211 C212 H212 119.3 . . ?
C213 C212 H212 119.3 . . ?
C214 C213 C212 118.9(4) . . ?
C214 C213 C217 122.8(4) . . ?
C212 C213 C217 118.3(4) . . ?
C213 C214 C215 122.4(5) . . ?
C213 C214 H214 118.8 . . ?
C215 C214 H214 118.8 . . ?
C214 C215 C216 119.5(4) . . ?
C214 C215 C311 123.4(4) . . ?
C216 C215 C311 117.1(4) . . ?
C211 C216 C712 119.8(4) . . ?
C211 C216 C215 117.1(4) . . ?
C712 C216 C215 122.8(4) . . ?
C218 C217 C213 111.1(5) . . ?
C218 C217 C220 111.5(5) . . ?
C213 C217 C220 111.7(4) . . ?
C218 C217 C219 110.2(4) . . ?
C213 C217 C219 108.0(5) . . ?
C220 C217 C219 104.0(5) . . ?
C217 C218 H21A 109.5 . . ?
C217 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
C217 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
C217 C219 H21D 109.5 . . ?
C217 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C217 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C217 C220 H22A 109.5 . . ?
C217 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C217 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C312 C311 C316 119.4(4) . . ?
C312 C311 C215 120.4(4) . . ?
C316 C311 C215 120.1(4) . . ?
C311 C312 C313 122.5(5) . . ?
C311 C312 H312 118.8 . . ?
C313 C312 H312 118.8 . . ?
C314 C313 C312 119.3(5) . . ?
C314 C313 C317 121.5(4) . . ?
C312 C313 C317 119.2(5) . . ?
C313 C314 C315 120.3(4) . . ?
C313 C314 H314 119.8 . . ?
C315 C314 H314 119.8 . . ?
C316 C315 C314 120.4(4) . . ?
C316 C315 C411 118.4(4) . . ?
C314 C315 C411 121.1(4) . . ?
C315 C316 C311 118.0(4) . . ?
C315 C316 C713 122.1(4) . . ?
C311 C316 C713 119.9(4) . . ?
C318 C317 C320 114.4(7) . . ?
C318 C317 C313 110.8(6) . . ?
C320 C317 C313 113.2(5) . . ?
C318 C317 C319 106.8(7) . . ?
C320 C317 C319 103.5(7) . . ?
C313 C317 C319 107.4(6) . . ?
C317 C318 H31A 109.5 . . ?
C317 C318 H31B 109.5 . . ?
H31A C318 H31B 109.5 . . ?
C317 C318 H31C 109.5 . . ?
H31A C318 H31C 109.5 . . ?
H31B C318 H31C 109.5 . . ?
C317 C319 H31D 109.5 . . ?
C317 C319 H31E 109.5 . . ?
H31D C319 H31E 109.5 . . ?
C317 C319 H31F 109.5 . . ?
H31D C319 H31F 109.5 . . ?
H31E C319 H31F 109.5 . . ?
C317 C320 H32A 109.5 . . ?
C317 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C317 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C412 C411 C416 119.4(4) . . ?
C412 C411 C315 120.9(4) . . ?
C416 C411 C315 119.6(4) . . ?
C411 C412 C413 122.8(4) . . ?
C411 C412 H412 118.6 . . ?
C413 C412 H412 118.6 . . ?
C414 C413 C412 116.5(4) . . ?
C414 C413 C417 123.6(4) . . ?
C412 C413 C417 119.8(4) . . ?
C413 C414 C415 124.2(4) . . ?
C413 C414 H414 117.9 . . ?
C415 C414 H414 117.9 . . ?
C511 C415 C414 122.6(4) . . ?
C511 C415 C416 121.0(4) . . ?
C414 C415 C416 116.4(4) . . ?
C411 C416 C714 121.7(4) . . ?
C411 C416 C415 120.5(4) . . ?
C714 C416 C415 117.8(4) . . ?
C418 C417 C420 105.6(6) . . ?
C418 C417 C413 109.3(5) . . ?
C420 C417 C413 111.5(4) . . ?
C418 C417 C419 106.7(6) . . ?
C420 C417 C419 114.5(6) . . ?
C413 C417 C419 109.0(5) . . ?
C417 C418 H41A 109.5 . . ?
C417 C418 H41B 109.5 . . ?
H41A C418 H41B 109.5 . . ?
C417 C418 H41C 109.5 . . ?
H41A C418 H41C 109.5 . . ?
H41B C418 H41C 109.5 . . ?
C417 C419 H41D 109.5 . . ?
C417 C419 H41E 109.5 . . ?
H41D C419 H41E 109.5 . . ?
C417 C419 H41F 109.5 . . ?
H41D C419 H41F 109.5 . . ?
H41E C419 H41F 109.5 . . ?
C417 C420 H42A 109.5 . . ?
C417 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C417 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C512 C511 C415 121.6(4) . . ?
C512 C511 C516 118.6(4) . . ?
C415 C511 C516 119.7(4) . . ?
C513 C512 C511 123.8(4) . . ?
C513 C512 H512 118.1 . . ?
C511 C512 H512 118.1 . . ?
C512 C513 C514 115.9(4) . . ?
C512 C513 C517 123.5(4) . . ?
C514 C513 C517 120.4(4) . . ?
C515 C514 C513 123.2(4) . . ?
C515 C514 H514 118.4 . . ?
C513 C514 H514 118.4 . . ?
C514 C515 C516 119.1(4) . . ?
C514 C515 C611 120.2(4) . . ?
C516 C515 C611 120.8(4) . . ?
C511 C516 C515 119.4(4) . . ?
C511 C516 C715 119.6(4) . . ?
C515 C516 C715 121.0(4) . . ?
C520 C517 C513 109.0(5) . . ?
C520 C517 C518 108.0(5) . . ?
C513 C517 C518 111.1(4) . . ?
C520 C517 C519 110.5(6) . . ?
C513 C517 C519 109.4(5) . . ?
C518 C517 C519 108.9(5) . . ?
C517 C518 H51A 109.5 . . ?
C517 C518 H51B 109.5 . . ?
H51A C518 H51B 109.5 . . ?
C517 C518 H51C 109.5 . . ?
H51A C518 H51C 109.5 . . ?
H51B C518 H51C 109.5 . . ?
C517 C519 H51D 109.5 . . ?
C517 C519 H51E 109.5 . . ?
H51D C519 H51E 109.5 . . ?
C517 C519 H51F 109.5 . . ?
H51D C519 H51F 109.5 . . ?
H51E C519 H51F 109.5 . . ?
C517 C520 H52A 109.5 . . ?
C517 C520 H52B 109.5 . . ?
H52A C520 H52B 109.5 . . ?
C517 C520 H52C 109.5 . . ?
H52A C520 H52C 109.5 . . ?
H52B C520 H52C 109.5 . . ?
C612 C611 C616 119.5(4) . . ?
C612 C611 C515 123.0(4) . . ?
C616 C611 C515 117.4(4) . . ?
C613 C612 C611 121.5(5) . . ?
C613 C612 H612 119.2 . . ?
C611 C612 H612 119.2 . . ?
C614 C613 C612 119.9(5) . . ?
C614 C613 C617 123.3(4) . . ?
C612 C613 C617 116.7(5) . . ?
C613 C614 C615 122.0(4) . . ?
C613 C614 H614 119.0 . . ?
C615 C614 H614 119.0 . . ?
C614 C615 C616 119.0(4) . . ?
C614 C615 C111 122.3(4) . . ?
C616 C615 C111 118.6(4) . . ?
C611 C616 C615 117.9(4) . . ?
C611 C616 C716 121.7(4) . . ?
C615 C616 C716 120.4(4) . . ?
C618 C617 C620 112.4(7) . . ?
C618 C617 C613 116.5(7) . . ?
C620 C617 C613 110.9(5) . . ?
C618 C617 C619 106.0(7) . . ?
C620 C617 C619 104.0(8) . . ?
C613 C617 C619 105.9(7) . . ?
C617 C618 H61A 109.5 . . ?
C617 C618 H61B 109.5 . . ?
H61A C618 H61B 109.5 . . ?
C617 C618 H61C 109.5 . . ?
H61A C618 H61C 109.5 . . ?
H61B C618 H61C 109.5 . . ?
C617 C619 H61D 109.5 . . ?
C617 C619 H61E 109.5 . . ?
H61D C619 H61E 109.5 . . ?
C617 C619 H61F 109.5 . . ?
H61D C619 H61F 109.5 . . ?
H61E C619 H61F 109.5 . . ?
C617 C620 H62A 109.5 . . ?
C617 C620 H62B 109.5 . . ?
H62A C620 H62B 109.5 . . ?
C617 C620 H62C 109.5 . . ?
H62A C620 H62C 109.5 . . ?
H62B C620 H62C 109.5 . . ?
C712 C711 C716 121.2(4) . . ?
C712 C711 C116 118.5(4) . . ?
C716 C711 C116 120.2(4) . . ?
C711 C712 C216 122.2(4) . . ?
C711 C712 C713 119.1(4) . . ?
C216 C712 C713 118.7(4) . . ?
C712 C713 C714 120.7(4) . . ?
C712 C713 C316 120.8(4) . . ?
C714 C713 C316 118.4(4) . . ?
C715 C714 C713 118.8(4) . . ?
C715 C714 C416 121.5(4) . . ?
C713 C714 C416 119.7(4) . . ?
C714 C715 C716 121.1(4) . . ?
C714 C715 C516 120.3(4) . . ?
C716 C715 C516 118.6(4) . . ?
C711 C716 C715 119.0(4) . . ?
C711 C716 C616 120.6(4) . . ?
C715 C716 C616 120.2(4) . . ?
C812 C811 C113 105.7(4) . 2_656 ?
C812 C811 C114 106.1(4) . . ?
C113 C811 C114 107.2(4) 2_656 . ?
C812 C811 H811 112.4 . . ?
C113 C811 H811 112.4 2_656 . ?
C114 C811 H811 112.4 . . ?
C813 C812 C812 121.3(3) . 2_656 ?
C813 C812 C811 124.9(5) . . ?
C812 C812 C811 113.8(3) 2_656 . ?
C812 C813 C814 118.4(5) . . ?
C812 C813 H813 120.8 . . ?
C814 C813 H813 120.8 . . ?
C814 C814 C813 120.1(3) 2_656 . ?
C814 C814 H814 119.9 2_656 . ?
C813 C814 H814 119.9 . . ?

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
C116 C111 C112 C113 3.7(8) . . . . ?
C615 C111 C112 C113 -174.4(5) . . . . ?
C111 C112 C113 C114 -4.9(8) . . . . ?
C111 C112 C113 C811 166.7(5) . . . 2_656 ?
C112 C113 C114 C115 -2.9(8) . . . . ?
C811 C113 C114 C115 -175.3(5) 2_656 . . . ?
C112 C113 C114 C811 168.3(5) . . . . ?
C811 C113 C114 C811 -4.1(5) 2_656 . . . ?
C113 C114 C115 C116 11.5(7) . . . . ?
C811 C114 C115 C116 -157.8(5) . . . . ?
C113 C114 C115 C211 -171.5(5) . . . . ?
C811 C114 C115 C211 19.3(9) . . . . ?
C112 C111 C116 C115 5.2(8) . . . . ?
C615 C111 C116 C115 -176.7(5) . . . . ?
C112 C111 C116 C711 -172.6(5) . . . . ?
C615 C111 C116 C711 5.4(8) . . . . ?
C114 C115 C116 C111 -12.7(8) . . . . ?
C211 C115 C116 C111 170.1(5) . . . . ?
C114 C115 C116 C711 165.1(5) . . . . ?
C211 C115 C116 C711 -12.1(7) . . . . ?
C114 C115 C211 C212 22.8(8) . . . . ?
C116 C115 C211 C212 -160.1(5) . . . . ?
C114 C115 C211 C216 -160.0(5) . . . . ?
C116 C115 C211 C216 17.0(7) . . . . ?
C216 C211 C212 C213 6.3(8) . . . . ?
C115 C211 C212 C213 -176.6(5) . . . . ?
C211 C212 C213 C214 -0.3(9) . . . . ?
C211 C212 C213 C217 177.8(5) . . . . ?
C212 C213 C214 C215 -4.3(9) . . . . ?
C217 C213 C214 C215 177.7(6) . . . . ?
C213 C214 C215 C216 2.8(9) . . . . ?
C213 C214 C215 C311 -176.8(6) . . . . ?
C212 C211 C216 C712 166.2(5) . . . . ?
C115 C211 C216 C712 -11.0(7) . . . . ?
C212 C211 C216 C215 -7.5(7) . . . . ?
C115 C211 C216 C215 175.3(5) . . . . ?
C214 C215 C216 C211 3.1(7) . . . . ?
C311 C215 C216 C211 -177.3(5) . . . . ?
C214 C215 C216 C712 -170.4(5) . . . . ?
C311 C215 C216 C712 9.2(7) . . . . ?
C214 C213 C217 C218 -126.5(6) . . . . ?
C212 C213 C217 C218 55.5(7) . . . . ?
C214 C213 C217 C220 -1.3(9) . . . . ?
C212 C213 C217 C220 -179.3(6) . . . . ?
C214 C213 C217 C219 112.5(6) . . . . ?
C212 C213 C217 C219 -65.5(6) . . . . ?
C214 C215 C311 C312 -7.6(9) . . . . ?
C216 C215 C311 C312 172.8(5) . . . . ?
C214 C215 C311 C316 172.0(5) . . . . ?
C216 C215 C311 C316 -7.6(7) . . . . ?
C316 C311 C312 C313 -2.7(10) . . . . ?
C215 C311 C312 C313 176.9(6) . . . . ?
C311 C312 C313 C314 2.3(11) . . . . ?
C311 C312 C313 C317 -179.4(6) . . . . ?
C312 C313 C314 C315 0.1(11) . . . . ?
C317 C313 C314 C315 -178.2(6) . . . . ?
C313 C314 C315 C316 -2.0(10) . . . . ?
C313 C314 C315 C411 -179.8(6) . . . . ?
C314 C315 C316 C311 1.6(9) . . . . ?
C411 C315 C316 C311 179.4(5) . . . . ?
C314 C315 C316 C713 -179.6(5) . . . . ?
C411 C315 C316 C713 -1.7(8) . . . . ?
C312 C311 C316 C315 0.7(8) . . . . ?
C215 C311 C316 C315 -178.9(5) . . . . ?
C312 C311 C316 C713 -178.1(5) . . . . ?
C215 C311 C316 C713 2.3(8) . . . . ?
C314 C313 C317 C318 -128.3(8) . . . . ?
C312 C313 C317 C318 53.4(10) . . . . ?
C314 C313 C317 C320 1.8(12) . . . . ?
C312 C313 C317 C320 -176.5(7) . . . . ?
C314 C313 C317 C319 115.4(8) . . . . ?
C312 C313 C317 C319 -62.9(9) . . . . ?
C316 C315 C411 C412 177.0(5) . . . . ?
C314 C315 C411 C412 -5.2(9) . . . . ?
C316 C315 C411 C416 -0.7(8) . . . . ?
C314 C315 C411 C416 177.1(5) . . . . ?
C416 C411 C412 C413 -3.1(9) . . . . ?
C315 C411 C412 C413 179.2(5) . . . . ?
C411 C412 C413 C414 0.8(9) . . . . ?
C411 C412 C413 C417 -176.3(6) . . . . ?
C412 C413 C414 C415 2.0(9) . . . . ?
C417 C413 C414 C415 178.9(5) . . . . ?
C413 C414 C415 C511 178.6(5) . . . . ?
C413 C414 C415 C416 -2.3(8) . . . . ?
C412 C411 C416 C714 -176.3(5) . . . . ?
C315 C411 C416 C714 1.5(8) . . . . ?
C412 C411 C416 C415 2.7(8) . . . . ?
C315 C411 C416 C415 -179.6(5) . . . . ?
C511 C415 C416 C411 179.0(5) . . . . ?
C414 C415 C416 C411 -0.1(8) . . . . ?
C511 C415 C416 C714 -2.1(7) . . . . ?
C414 C415 C416 C714 178.9(5) . . . . ?
C414 C413 C417 C418 -117.5(7) . . . . ?
C412 C413 C417 C418 59.4(8) . . . . ?
C414 C413 C417 C420 -1.1(9) . . . . ?
C412 C413 C417 C420 175.7(6) . . . . ?
C414 C413 C417 C419 126.2(7) . . . . ?
C412 C413 C417 C419 -56.9(8) . . . . ?
C414 C415 C511 C512 -1.0(8) . . . . ?
C416 C415 C511 C512 -180.0(5) . . . . ?
C414 C415 C511 C516 179.5(5) . . . . ?
C416 C415 C511 C516 0.5(8) . . . . ?
C415 C511 C512 C513 177.2(5) . . . . ?
C516 C511 C512 C513 -3.2(8) . . . . ?
C511 C512 C513 C514 4.0(8) . . . . ?
C511 C512 C513 C517 178.5(5) . . . . ?
C512 C513 C514 C515 -2.7(8) . . . . ?
C517 C513 C514 C515 -177.4(5) . . . . ?
C513 C514 C515 C516 0.7(8) . . . . ?
C513 C514 C515 C611 -179.2(5) . . . . ?
C512 C511 C516 C515 0.9(8) . . . . ?
C415 C511 C516 C515 -179.5(5) . . . . ?
C512 C511 C516 C715 -177.7(5) . . . . ?
C415 C511 C516 C715 1.8(7) . . . . ?
C514 C515 C516 C511 0.3(8) . . . . ?
C611 C515 C516 C511 -179.8(5) . . . . ?
C514 C515 C516 C715 178.9(5) . . . . ?
C611 C515 C516 C715 -1.2(8) . . . . ?
C512 C513 C517 C520 125.5(6) . . . . ?
C514 C513 C517 C520 -60.2(7) . . . . ?
C512 C513 C517 C518 6.7(8) . . . . ?
C514 C513 C517 C518 -179.0(5) . . . . ?
C512 C513 C517 C519 -113.6(7) . . . . ?
C514 C513 C517 C519 60.7(7) . . . . ?
C514 C515 C611 C612 2.9(9) . . . . ?
C516 C515 C611 C612 -177.0(5) . . . . ?
C514 C515 C611 C616 -175.6(5) . . . . ?
C516 C515 C611 C616 4.5(8) . . . . ?
C616 C611 C612 C613 1.7(10) . . . . ?
C515 C611 C612 C613 -176.8(6) . . . . ?
C611 C612 C613 C614 -0.3(11) . . . . ?
C611 C612 C613 C617 -176.5(7) . . . . ?
C612 C613 C614 C615 0.4(11) . . . . ?
C617 C613 C614 C615 176.3(7) . . . . ?
C613 C614 C615 C616 -1.9(10) . . . . ?
C613 C614 C615 C111 176.9(6) . . . . ?
C112 C111 C615 C614 -9.0(9) . . . . ?
C116 C111 C615 C614 173.0(6) . . . . ?
C112 C111 C615 C616 169.8(5) . . . . ?
C116 C111 C615 C616 -8.2(8) . . . . ?
C612 C611 C616 C615 -3.0(9) . . . . ?
C515 C611 C616 C615 175.5(5) . . . . ?
C612 C611 C616 C716 177.8(5) . . . . ?
C515 C611 C616 C716 -3.7(8) . . . . ?
C614 C615 C616 C611 3.1(9) . . . . ?
C111 C615 C616 C611 -175.7(5) . . . . ?
C614 C615 C616 C716 -177.7(5) . . . . ?
C111 C615 C616 C716 3.5(8) . . . . ?
C614 C613 C617 C618 -128.0(8) . . . . ?
C612 C613 C617 C618 48.0(11) . . . . ?
C614 C613 C617 C620 2.3(13) . . . . ?
C612 C613 C617 C620 178.3(8) . . . . ?
C614 C613 C617 C619 114.5(8) . . . . ?
C612 C613 C617 C619 -69.5(9) . . . . ?
C111 C116 C711 C712 179.0(5) . . . . ?
C115 C116 C711 C712 1.2(7) . . . . ?
C111 C116 C711 C716 2.1(7) . . . . ?
C115 C116 C711 C716 -175.7(5) . . . . ?
C716 C711 C712 C216 -177.8(5) . . . . ?
C116 C711 C712 C216 5.4(7) . . . . ?
C716 C711 C712 C713 0.5(7) . . . . ?
C116 C711 C712 C713 -176.4(4) . . . . ?
C211 C216 C712 C711 -0.3(8) . . . . ?
C215 C216 C712 C711 173.1(5) . . . . ?
C211 C216 C712 C713 -178.6(5) . . . . ?
C215 C216 C712 C713 -5.2(7) . . . . ?
C711 C712 C713 C714 0.8(7) . . . . ?
C216 C712 C713 C714 179.1(5) . . . . ?
C711 C712 C713 C316 -178.9(5) . . . . ?
C216 C712 C713 C316 -0.6(7) . . . . ?
C315 C316 C713 C712 -176.8(5) . . . . ?
C311 C316 C713 C712 2.0(7) . . . . ?
C315 C316 C713 C714 3.4(8) . . . . ?
C311 C316 C713 C714 -177.8(5) . . . . ?
C712 C713 C714 C715 -2.4(7) . . . . ?
C316 C713 C714 C715 177.3(5) . . . . ?
C712 C713 C714 C416 177.6(5) . . . . ?
C316 C713 C714 C416 -2.6(7) . . . . ?
C411 C416 C714 C715 -179.7(5) . . . . ?
C415 C416 C714 C715 1.3(8) . . . . ?
C411 C416 C714 C713 0.2(8) . . . . ?
C415 C416 C714 C713 -178.7(5) . . . . ?
C713 C714 C715 C716 2.8(8) . . . . ?
C416 C714 C715 C716 -177.3(5) . . . . ?
C713 C714 C715 C516 -179.0(5) . . . . ?
C416 C714 C715 C516 0.9(8) . . . . ?
C511 C516 C715 C714 -2.5(7) . . . . ?
C515 C516 C715 C714 178.8(5) . . . . ?
C511 C516 C715 C716 175.7(5) . . . . ?
C515 C516 C715 C716 -2.9(7) . . . . ?
C712 C711 C716 C715 -0.1(7) . . . . ?
C116 C711 C716 C715 176.7(5) . . . . ?
C712 C711 C716 C616 176.3(5) . . . . ?
C116 C711 C716 C616 -6.8(8) . . . . ?
C714 C715 C716 C711 -1.5(8) . . . . ?
C516 C715 C716 C711 -179.8(5) . . . . ?
C714 C715 C716 C616 -178.0(5) . . . . ?
C516 C715 C716 C616 3.7(8) . . . . ?
C611 C616 C716 C711 -176.8(5) . . . . ?
C615 C616 C716 C711 4.0(8) . . . . ?
C611 C616 C716 C715 -0.4(8) . . . . ?
C615 C616 C716 C715 -179.6(5) . . . . ?
C115 C114 C811 C812 116.9(6) . . . . ?
C113 C114 C811 C812 -53.4(5) . . . . ?
C115 C114 C811 C113 -130.5(5) . . . 2_656 ?
C113 C114 C811 C113 59.2(5) . . . 2_656 ?
C113 C811 C812 C813 124.3(5) 2_656 . . . ?
C114 C811 C812 C813 -122.1(5) . . . . ?
C113 C811 C812 C812 -53.3(6) 2_656 . . 2_656 ?
C114 C811 C812 C812 60.4(6) . . . 2_656 ?
C812 C812 C813 C814 1.3(8) 2_656 . . . ?
C811 C812 C813 C814 -176.0(4) . . . . ?
C812 C813 C814 C814 -3.7(9) . . . 2_656 ?


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