# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

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

data_shino_2
_database_code_depnum_ccdc_archive 'CCDC 1522906'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C180 H138 Cl2 N2'
_chemical_formula_moiety         'C180 H138 Cl2 N2'
_chemical_formula_weight         2399.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3105
_cell_length_b                   12.6606
_cell_length_c                   22.2312
_cell_angle_alpha                84.2590
_cell_angle_beta                 81.4740
_cell_angle_gamma                77.2470
_cell_volume                     3333.9473
_cell_formula_units_Z            1
_cell_measurement_reflns_used    30579
_cell_measurement_theta_min      1.045
_cell_measurement_theta_max      28.699
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement.method       'ω scans'
_diffrn_measurement.details      
' 2.00 degrees, -1.0 sec, detector distance 75.02 mm'
_diffrn_measurement_device_type  'SPring-8 BL38B1, CCD(MX225HE Rayonix)'
_diffrn_reflns_number            30579
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.045
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10878
_reflns_number_gt                6850
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# 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          0.1469
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3091
_refine_ls_wR_factor_gt          0.2648
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10878
_refine_ls_number_parameters     845
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1581P)²+4.8117P] 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         0.89
_refine_diff_density_min         -1.41
_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 0.0000 0.0000
;
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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.0000 0.0000
;
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_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
Cl1 Cl 0.3257(5) 1.0957(3) 0.98760(18) 0.237(2) Uani 1 1 d . . . . .
N1 N 0.0390(5) 1.1946(4) 0.9191(2) 0.0968(18) Uani 1 1 d . . . . .
C1 C 0.2516(3) 0.6727(3) 0.81334(19) 0.0407(9) Uani 1 1 d . . . . .
C2 C 0.1979(3) 0.5877(3) 0.80416(18) 0.0398(9) Uani 1 1 d . . . . .
C3 C 0.2501(3) 0.5114(3) 0.76059(18) 0.0389(9) Uani 1 1 d . . . . .
C4 C 0.3549(3) 0.5201(3) 0.72611(18) 0.0393(9) Uani 1 1 d . . . . .
C5 C 0.4076(3) 0.6051(3) 0.73530(19) 0.0405(9) Uani 1 1 d . . . . .
C6 C 0.3553(3) 0.6819(3) 0.77875(18) 0.0397(9) Uani 1 1 d . . . . .
C7 C 0.1975(3) 0.7514(3) 0.85675(19) 0.0435(10) Uani 1 1 d . . . . .
C8 C 0.2514(3) 0.8363(3) 0.8666(2) 0.0457(10) Uani 1 1 d . . . . .
C9 C 0.1937(4) 0.9169(4) 0.9041(2) 0.0501(11) Uani 1 1 d . . . . .
H9 H 0.2278 0.9753 0.9090 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0882(4) 0.9148(4) 0.9345(2) 0.0525(11) Uani 1 1 d . . . . .
C11 C 0.0367(4) 0.8302(4) 0.9265(2) 0.0526(11) Uani 1 1 d . . . . .
H11 H -0.0362 0.8289 0.9473 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0899(3) 0.7480(3) 0.88886(19) 0.0446(10) Uani 1 1 d . . . . .
C13 C 0.0909(3) 0.5801(3) 0.83881(19) 0.0412(9) Uani 1 1 d . . . . .
C14 C 0.0357(3) 0.6593(3) 0.87977(19) 0.0441(10) Uani 1 1 d . . . . .
C15 C -0.0700(3) 0.6530(4) 0.9104(2) 0.0470(10) Uani 1 1 d . . . . .
H15 H -0.1073 0.7074 0.9373 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1227(3) 0.5699(3) 0.90302(19) 0.0439(10) Uani 1 1 d . . . . .
C17 C -0.0654(3) 0.4888(3) 0.86561(18) 0.0431(10) Uani 1 1 d . . . . .
H17 H -0.0978 0.4282 0.8629 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0393(3) 0.4935(3) 0.83156(18) 0.0424(10) Uani 1 1 d . . . . .
C19 C 0.1952(3) 0.4263(3) 0.75064(18) 0.0370(9) Uani 1 1 d . . . . .
C20 C 0.0928(3) 0.4144(3) 0.78653(18) 0.0402(9) Uani 1 1 d . . . . .
C21 C 0.0419(3) 0.3317(3) 0.77505(19) 0.0435(10) Uani 1 1 d . . . . .
H21 H -0.0249 0.3215 0.8003 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0853(3) 0.2638(3) 0.72818(19) 0.0411(9) Uani 1 1 d . . . . .
C23 C 0.1853(3) 0.2761(3) 0.69314(19) 0.0421(9) Uani 1 1 d . . . . .
H23 H 0.2150 0.2306 0.6605 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2435(3) 0.3536(3) 0.70454(18) 0.0393(9) Uani 1 1 d . . . . .
C25 C 0.4082(3) 0.4421(3) 0.68228(18) 0.0381(9) Uani 1 1 d . . . . .
C26 C 0.3538(3) 0.3594(3) 0.67081(18) 0.0382(9) Uani 1 1 d . . . . .
C27 C 0.4083(3) 0.2838(3) 0.62918(19) 0.0418(9) Uani 1 1 d . . . . .
H27 H 0.3714 0.2290 0.6216 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5144(3) 0.2855(3) 0.59839(19) 0.0404(9) Uani 1 1 d . . . . .
C29 C 0.5674(3) 0.3667(3) 0.60991(18) 0.0406(9) Uani 1 1 d . . . . .
H29 H 0.6407 0.3680 0.5897 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5161(3) 0.4459(3) 0.64997(18) 0.0395(9) Uani 1 1 d . . . . .
C31 C 0.5138(3) 0.6141(3) 0.69993(18) 0.0397(9) Uani 1 1 d . . . . .
C32 C 0.5691(3) 0.5350(3) 0.65881(19) 0.0408(9) Uani 1 1 d . . . . .
C33 C 0.6722(3) 0.5460(3) 0.62575(19) 0.0430(10) Uani 1 1 d . . . . .
H33 H 0.7101 0.4921 0.5987 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7214(3) 0.6330(3) 0.63091(19) 0.0416(9) Uani 1 1 d . . . . .
C35 C 0.6658(3) 0.7104(3) 0.67068(19) 0.0429(10) Uani 1 1 d . . . . .
H35 H 0.6977 0.7712 0.6736 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5644(3) 0.7025(3) 0.70675(19) 0.0412(9) Uani 1 1 d . . . . .
C37 C 0.4096(3) 0.7680(3) 0.78830(19) 0.0405(9) Uani 1 1 d . . . . .
C38 C 0.3612(3) 0.8409(3) 0.83359(19) 0.0436(10) Uani 1 1 d . . . . .
C39 C 0.4188(3) 0.9195(3) 0.8449(2) 0.0462(10) Uani 1 1 d . . . . .
H39 H 0.3872 0.9667 0.8766 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5201(3) 0.9301(3) 0.8113(2) 0.0451(10) Uani 1 1 d . . . . .
C41 C 0.5654(3) 0.8603(3) 0.7651(2) 0.0445(10) Uani 1 1 d . . . . .
H41 H 0.6341 0.8683 0.7411 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5127(3) 0.7789(3) 0.75305(19) 0.0421(9) Uani 1 1 d . . . . .
C43 C 0.0289(4) 1.0057(4) 0.9722(2) 0.0534(11) Uani 1 1 d . . . . .
C44 C 0.0320(4) 1.1127(4) 0.9440(2) 0.0589(13) Uani 1 1 d . . . . .
C45 C -0.2435(3) 0.5787(3) 0.9306(2) 0.0463(10) Uani 1 1 d . . . . .
C46 C -0.2755(4) 0.5927(4) 0.9934(2) 0.0535(11) Uani 1 1 d . . . . .
C47 C -0.3897(4) 0.6188(4) 1.0152(2) 0.0614(13) Uani 1 1 d . . . . .
H47 H -0.4117 0.6288 1.0574 0.074 Uiso 1 1 calc R U . . .
C48 C -0.4723(4) 0.6306(4) 0.9775(2) 0.0595(13) Uani 1 1 d . . . . .
C49 C -0.4383(4) 0.6112(4) 0.9168(2) 0.0547(12) Uani 1 1 d . . . . .
H49 H -0.4941 0.6156 0.8908 0.066 Uiso 1 1 calc R U . . .
C50 C -0.3262(3) 0.5856(3) 0.8921(2) 0.0463(10) Uani 1 1 d . . . . .
C51 C -0.1921(4) 0.5806(5) 1.0380(2) 0.0625(13) Uani 1 1 d . . . . .
H51A H -0.2258 0.5572 1.0785 0.075 Uiso 1 1 calc R U . . .
H51B H -0.1712 0.6504 1.0398 0.075 Uiso 1 1 calc R U . . .
H51C H -0.1249 0.5263 1.0247 0.075 Uiso 1 1 calc R U . . .
C52 C -0.5954(4) 0.6634(5) 1.0018(3) 0.0741(16) Uani 1 1 d . . . . .
H52A H -0.6407 0.6695 0.9684 0.089 Uiso 1 1 calc R U . . .
H52B H -0.6094 0.7335 1.0197 0.089 Uiso 1 1 calc R U . . .
H52C H -0.6159 0.6083 1.0330 0.089 Uiso 1 1 calc R U . . .
C53 C -0.2985(4) 0.5735(4) 0.8244(2) 0.0497(11) Uani 1 1 d . . . . .
H53A H -0.2580 0.6295 0.8057 0.060 Uiso 1 1 calc R U . . .
H53B H -0.3682 0.5816 0.8065 0.060 Uiso 1 1 calc R U . . .
H53C H -0.2514 0.5016 0.8172 0.060 Uiso 1 1 calc R U . . .
C54 C 0.0263(3) 0.1793(3) 0.71445(19) 0.0421(10) Uani 1 1 d . . . . .
C55 C 0.0757(3) 0.0689(3) 0.7234(2) 0.0461(10) Uani 1 1 d . . . . .
C56 C 0.0211(4) -0.0083(4) 0.7082(2) 0.0560(12) Uani 1 1 d . . . . .
H56 H 0.0541 -0.0830 0.7150 0.067 Uiso 1 1 calc R U . . .
C57 C -0.0795(4) 0.0196(4) 0.6835(2) 0.0568(12) Uani 1 1 d . . . . .
C58 C -0.1279(4) 0.1298(4) 0.6770(2) 0.0555(12) Uani 1 1 d . . . . .
H58 H -0.1983 0.1510 0.6618 0.067 Uiso 1 1 calc R U . . .
C59 C -0.0777(3) 0.2098(3) 0.6916(2) 0.0477(10) Uani 1 1 d . . . . .
C60 C 0.1855(4) 0.0321(4) 0.7491(2) 0.0559(12) Uani 1 1 d . . . . .
H60A H 0.1810 0.0669 0.7871 0.067 Uiso 1 1 calc R U . . .
H60B H 0.2462 0.0524 0.7196 0.067 Uiso 1 1 calc R U . . .
H60C H 0.2006 -0.0469 0.7574 0.067 Uiso 1 1 calc R U . . .
C61 C -0.1353(4) -0.0653(4) 0.6655(3) 0.0733(16) Uani 1 1 d . . . . .
H61A H -0.1897 -0.0838 0.6996 0.088 Uiso 1 1 calc R U . . .
H61B H -0.0783 -0.1305 0.6552 0.088 Uiso 1 1 calc R U . . .
H61C H -0.1742 -0.0367 0.6300 0.088 Uiso 1 1 calc R U . . .
C62 C -0.1342(4) 0.3278(4) 0.6815(2) 0.0559(12) Uani 1 1 d . . . . .
H62A H -0.1532 0.3612 0.7206 0.067 Uiso 1 1 calc R U . . .
H62B H -0.2029 0.3328 0.6631 0.067 Uiso 1 1 calc R U . . .
H62C H -0.0831 0.3660 0.6541 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5696(3) 0.2025(3) 0.55344(19) 0.0424(10) Uani 1 1 d . . . . .
C64 C 0.5958(3) 0.2351(3) 0.4916(2) 0.0452(10) Uani 1 1 d . . . . .
C65 C 0.6475(4) 0.1548(4) 0.4518(2) 0.0530(11) Uani 1 1 d . . . . .
H65 H 0.6649 0.1761 0.4099 0.064 Uiso 1 1 calc R U . . .
C66 C 0.6745(4) 0.0458(4) 0.4704(2) 0.0567(12) Uani 1 1 d . . . . .
C67 C 0.6457(4) 0.0167(4) 0.5312(2) 0.0574(12) Uani 1 1 d . . . . .
H67 H 0.6625 -0.0579 0.5449 0.069 Uiso 1 1 calc R U . . .
C68 C 0.5932(4) 0.0920(4) 0.5731(2) 0.0505(11) Uani 1 1 d . . . . .
C69 C 0.5697(4) 0.3519(4) 0.4675(2) 0.0538(11) Uani 1 1 d . . . . .
H69A H 0.5718 0.3555 0.4231 0.065 Uiso 1 1 calc R U . . .
H69B H 0.6257 0.3892 0.4777 0.065 Uiso 1 1 calc R U . . .
H69C H 0.4948 0.3870 0.4859 0.065 Uiso 1 1 calc R U . . .
C70 C 0.7320(5) -0.0396(5) 0.4266(3) 0.0796(17) Uani 1 1 d . . . . .
H70A H 0.7933 -0.0894 0.4448 0.096 Uiso 0.53(6) 1 calc R U P A 1
H70B H 0.7624 -0.0044 0.3885 0.096 Uiso 0.53(6) 1 calc R U P A 1
H70C H 0.6776 -0.0803 0.4181 0.096 Uiso 0.53(6) 1 calc R U P A 1
H70D H 0.8121 -0.0384 0.4179 0.096 Uiso 0.47(6) 1 calc R U P A 2
H70E H 0.6982 -0.0244 0.3886 0.096 Uiso 0.47(6) 1 calc R U P A 2
H70F H 0.7229 -0.1113 0.4449 0.096 Uiso 0.47(6) 1 calc R U P A 2
C71 C 0.5660(4) 0.0529(4) 0.6388(2) 0.0598(12) Uani 1 1 d . . . B 2
H71A H 0.6074 -0.0219 0.6456 0.072 Uiso 1 1 calc R U . B 2
H71B H 0.4852 0.0554 0.6480 0.072 Uiso 1 1 calc R U . B 2
H71C H 0.5879 0.0997 0.6654 0.072 Uiso 1 1 calc R U . B 2
C72 C 0.8307(3) 0.6446(3) 0.5937(2) 0.0434(10) Uani 1 1 d . . . C 2
C73 C 0.9256(3) 0.6403(3) 0.6228(2) 0.0439(10) Uani 1 1 d . . . C 2
C74 C 1.0242(4) 0.6582(4) 0.5873(2) 0.0520(11) Uani 1 1 d . . . C 2
H74 H 1.0886 0.6557 0.6066 0.062 Uiso 1 1 calc R U . C 2
C75 C 1.0307(4) 0.6796(4) 0.5247(2) 0.0545(12) Uani 1 1 d . . . C 2
C76 C 0.9382(4) 0.6806(4) 0.4968(2) 0.0558(12) Uani 1 1 d . . . C 2
H76 H 0.9428 0.6940 0.4538 0.067 Uiso 1 1 calc R U . C 2
C77 C 0.8375(3) 0.6623(4) 0.5299(2) 0.0493(11) Uani 1 1 d . . . C 2
C78 C 0.9241(4) 0.6170(4) 0.6905(2) 0.0502(11) Uani 1 1 d . . . C 2
H78A H 0.8823 0.5596 0.7044 0.060 Uiso 1 1 calc R U . C 2
H78B H 0.8878 0.6829 0.7112 0.060 Uiso 1 1 calc R U . C 2
H78C H 1.0014 0.5931 0.7001 0.060 Uiso 1 1 calc R U . C 2
C79 C 0.7392(4) 0.6652(4) 0.4967(2) 0.0622(13) Uani 1 1 d . . . C 2
H79A H 0.6744 0.7183 0.5141 0.075 Uiso 1 1 calc R U . C 2
H79B H 0.7206 0.5932 0.5010 0.075 Uiso 1 1 calc R U . C 2
H79C H 0.7583 0.6861 0.4535 0.075 Uiso 1 1 calc R U . C 2
C80 C 1.1378(4) 0.7011(5) 0.4875(2) 0.0739(16) Uani 1 1 d . . . C 2
H80A H 1.1912 0.6320 0.4809 0.089 Uiso 1 1 calc R U . C 2
H80B H 1.1707 0.7470 0.5094 0.089 Uiso 1 1 calc R U . C 2
H80C H 1.1210 0.7380 0.4480 0.089 Uiso 1 1 calc R U . C 2
C81 C 0.5813(4) 1.0143(3) 0.8239(2) 0.0478(10) Uani 1 1 d . . . D 2
C82 C 0.6899(4) 0.9834(4) 0.8395(2) 0.0585(12) Uani 1 1 d . . . D 2
C83 C 0.7458(4) 1.0632(4) 0.8497(2) 0.0632(13) Uani 1 1 d . . . D 2
H83 H 0.8199 1.0415 0.8602 0.076 Uiso 1 1 calc R U . D 2
C84 C 0.6980(4) 1.1713(4) 0.8452(2) 0.0605(13) Uani 1 1 d . . . D 2
C85 C 0.5905(4) 1.2013(4) 0.8292(2) 0.0575(12) Uani 1 1 d . . . D 2
H85 H 0.5568 1.2764 0.8251 0.069 Uiso 1 1 calc R U . D 2
C86 C 0.5299(4) 1.1254(3) 0.8190(2) 0.0483(10) Uani 1 1 d . . . D 2
C87 C 0.7489(5) 0.8658(4) 0.8464(3) 0.0755(16) Uani 1 1 d . . . D 2
H87A H 0.7707 0.8369 0.8061 0.091 Uiso 1 1 calc R U . D 2
H87B H 0.6982 0.8241 0.8713 0.091 Uiso 1 1 calc R U . D 2
H87C H 0.8161 0.8600 0.8663 0.091 Uiso 1 1 calc R U . D 2
C88 C 0.7629(5) 1.2551(5) 0.8541(3) 0.0824(19) Uani 1 1 d . . . D 2
H88A H 0.8160 1.2640 0.8174 0.099 Uiso 1 1 calc R U . D 2
H88B H 0.8042 1.2313 0.8892 0.099 Uiso 1 1 calc R U . D 2
H88C H 0.7108 1.3245 0.8615 0.099 Uiso 1 1 calc R U . D 2
C89 C 0.4133(4) 1.1648(4) 0.8011(2) 0.0605(13) Uani 1 1 d . . . D 2
H89A H 0.4023 1.2421 0.7877 0.073 Uiso 1 1 calc R U . D 2
H89B H 0.3576 1.1543 0.8363 0.073 Uiso 1 1 calc R U . D 2
H89C H 0.4044 1.1236 0.7678 0.073 Uiso 1 1 calc R U . D 2
C90 C 0.4765(10) 1.0779(11) 1.0014(7) 0.239(9) Uani 1 1 d . . . E 2
H90A H 0.4822 1.1021 1.0415 0.287 Uiso 1 1 calc R U . E 2
H90B H 0.5201 1.1166 0.9689 0.287 Uiso 1 1 calc R U . E 2


#==============================================================================
_computing_data_collection       HKL2000
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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
Cl1 C90 1.887(11) . ?
N1 C44 1.140(6) . ?
C1 C6 1.412(5) . ?
C1 C2 1.425(6) . ?
C1 C7 1.441(6) . ?
C2 C3 1.419(5) . ?
C2 C13 1.441(5) . ?
C3 C4 1.421(5) . ?
C3 C19 1.442(5) . ?
C4 C5 1.419(5) . ?
C4 C25 1.439(5) . ?
C5 C6 1.421(6) . ?
C5 C31 1.443(5) . ?
C6 C37 1.446(5) . ?
C7 C12 1.416(6) . ?
C7 C8 1.432(6) . ?
C8 C9 1.385(6) . ?
C8 C38 1.449(6) . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 C43 1.483(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.471(6) . ?
C13 C14 1.412(6) . ?
C13 C18 1.417(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 C45 1.506(6) . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.467(6) . ?
C19 C20 1.418(5) . ?
C19 C24 1.420(6) . ?
C20 C21 1.395(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 C54 1.496(6) . ?
C23 C24 1.399(5) . ?
C23 H23 0.9500 . ?
C24 C26 1.463(5) . ?
C25 C30 1.421(5) . ?
C25 C26 1.422(5) . ?
C26 C27 1.390(5) . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 C63 1.503(6) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C32 1.465(6) . ?
C31 C32 1.414(5) . ?
C31 C36 1.426(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 C72 1.500(5) . ?
C35 C36 1.398(6) . ?
C35 H35 0.9500 . ?
C36 C42 1.461(6) . ?
C37 C38 1.409(6) . ?
C37 C42 1.415(6) . ?
C38 C39 1.404(6) . ?
C39 C40 1.382(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(6) . ?
C40 C81 1.503(6) . ?
C41 C42 1.400(6) . ?
C41 H41 0.9500 . ?
C43 C43 1.345(9) 2_577 ?
C43 C44 1.441(7) . ?
C45 C50 1.406(6) . ?
C45 C46 1.412(6) . ?
C46 C47 1.395(6) . ?
C46 C51 1.504(7) . ?
C47 C48 1.387(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 C52 1.511(6) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9500 . ?
C50 C53 1.508(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.403(6) . ?
C54 C59 1.408(6) . ?
C55 C56 1.393(6) . ?
C55 C60 1.506(6) . ?
C56 C57 1.389(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(6) . ?
C57 C61 1.511(6) . ?
C58 C59 1.385(6) . ?
C58 H58 0.9500 . ?
C59 C62 1.512(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.403(6) . ?
C63 C64 1.407(6) . ?
C64 C65 1.396(6) . ?
C64 C69 1.502(6) . ?
C65 C66 1.382(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(7) . ?
C66 C70 1.511(6) . ?
C67 C68 1.387(6) . ?
C67 H67 0.9500 . ?
C68 C71 1.507(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 H70D 0.9800 . ?
C70 H70E 0.9800 . ?
C70 H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.405(6) . ?
C72 C77 1.407(6) . ?
C73 C74 1.396(6) . ?
C73 C78 1.503(6) . ?
C74 C75 1.385(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(7) . ?
C75 C80 1.512(6) . ?
C76 C77 1.399(6) . ?
C76 H76 0.9500 . ?
C77 C79 1.500(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.392(6) . ?
C81 C86 1.410(6) . ?
C82 C83 1.393(6) . ?
C82 C87 1.510(7) . ?
C83 C84 1.365(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(7) . ?
C84 C88 1.506(6) . ?
C85 C86 1.394(6) . ?
C85 H85 0.9500 . ?
C86 C89 1.510(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C90 1.93(3) 2_677 ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.3(4) . . ?
C6 C1 C7 120.1(4) . . ?
C2 C1 C7 119.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C13 120.4(4) . . ?
C1 C2 C13 120.0(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 C19 119.7(3) . . ?
C4 C3 C19 120.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 C25 120.0(3) . . ?
C3 C4 C25 120.0(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 C31 119.8(4) . . ?
C6 C5 C31 120.1(4) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C37 120.1(4) . . ?
C5 C6 C37 119.9(3) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 C1 121.0(4) . . ?
C8 C7 C1 119.9(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C38 121.4(4) . . ?
C7 C8 C38 119.5(4) . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 C43 119.3(4) . . ?
C11 C10 C43 121.3(4) . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C14 121.7(4) . . ?
C7 C12 C14 119.1(4) . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 C2 120.7(4) . . ?
C18 C13 C2 120.2(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 C12 120.9(4) . . ?
C13 C14 C12 119.6(4) . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 C45 123.2(4) . . ?
C15 C16 C45 118.2(4) . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.9(4) . . ?
C17 C18 C20 121.5(4) . . ?
C13 C18 C20 119.5(3) . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 C3 120.5(4) . . ?
C24 C19 C3 120.1(3) . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 C18 121.7(4) . . ?
C19 C20 C18 119.5(4) . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 118.6(4) . . ?
C21 C22 C54 121.6(3) . . ?
C23 C22 C54 119.8(4) . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 C26 121.2(4) . . ?
C19 C24 C26 119.8(3) . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 C4 120.7(3) . . ?
C26 C25 C4 120.4(3) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 C24 121.5(3) . . ?
C25 C26 C24 119.3(3) . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C63 120.5(4) . . ?
C29 C28 C63 121.4(3) . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 119.4(4) . . ?
C29 C30 C32 121.7(3) . . ?
C25 C30 C32 118.9(3) . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 C5 120.5(4) . . ?
C36 C31 C5 120.0(4) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 C30 121.3(4) . . ?
C31 C32 C30 119.9(3) . . ?
C34 C33 C32 122.4(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C72 120.4(4) . . ?
C33 C34 C72 121.4(4) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.7(4) . . ?
C35 C36 C42 121.6(4) . . ?
C31 C36 C42 119.6(4) . . ?
C38 C37 C42 119.4(4) . . ?
C38 C37 C6 120.2(4) . . ?
C42 C37 C6 120.5(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 C8 120.7(4) . . ?
C37 C38 C8 119.9(4) . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 C81 121.4(4) . . ?
C41 C40 C81 120.1(4) . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 119.1(4) . . ?
C41 C42 C36 121.2(4) . . ?
C37 C42 C36 119.7(4) . . ?
C43 C43 C44 119.8(5) 2_577 . ?
C43 C43 C10 124.9(6) 2_577 . ?
C44 C43 C10 115.3(4) . . ?
N1 C44 C43 176.1(5) . . ?
C50 C45 C46 119.8(4) . . ?
C50 C45 C16 119.4(4) . . ?
C46 C45 C16 120.4(4) . . ?
C47 C46 C45 118.6(4) . . ?
C47 C46 C51 118.4(4) . . ?
C45 C46 C51 123.0(4) . . ?
C48 C47 C46 122.2(4) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 117.7(4) . . ?
C49 C48 C52 121.1(5) . . ?
C47 C48 C52 121.2(5) . . ?
C48 C49 C50 122.8(4) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C45 118.6(4) . . ?
C49 C50 C53 118.4(4) . . ?
C45 C50 C53 122.8(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 119.6(4) . . ?
C55 C54 C22 120.0(4) . . ?
C59 C54 C22 120.4(4) . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 C60 119.5(4) . . ?
C54 C55 C60 121.6(4) . . ?
C57 C56 C55 122.7(4) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 116.9(4) . . ?
C56 C57 C61 121.8(4) . . ?
C58 C57 C61 121.3(4) . . ?
C59 C58 C57 122.7(4) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C58 C59 C54 119.0(4) . . ?
C58 C59 C62 119.4(4) . . ?
C54 C59 C62 121.5(4) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.0(4) . . ?
C68 C63 C28 119.8(4) . . ?
C64 C63 C28 120.2(4) . . ?
C65 C64 C63 117.9(4) . . ?
C65 C64 C69 119.7(4) . . ?
C63 C64 C69 122.5(4) . . ?
C66 C65 C64 123.2(4) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C67 C66 C65 117.2(4) . . ?
C67 C66 C70 120.6(5) . . ?
C65 C66 C70 122.2(5) . . ?
C66 C67 C68 122.7(4) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C67 C68 C63 119.0(4) . . ?
C67 C68 C71 119.0(4) . . ?
C63 C68 C71 122.0(4) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C70 H70D 109.5 . . ?
C66 C70 H70E 109.5 . . ?
H70D C70 H70E 109.5 . . ?
C66 C70 H70F 109.5 . . ?
H70D C70 H70F 109.5 . . ?
H70E C70 H70F 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 120.1(4) . . ?
C73 C72 C34 119.9(4) . . ?
C77 C72 C34 120.0(4) . . ?
C74 C73 C72 118.5(4) . . ?
C74 C73 C78 119.3(4) . . ?
C72 C73 C78 122.1(4) . . ?
C75 C74 C73 121.9(4) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C76 C75 C74 118.8(4) . . ?
C76 C75 C80 120.4(4) . . ?
C74 C75 C80 120.7(4) . . ?
C75 C76 C77 121.8(4) . . ?
C75 C76 H76 119.1 . . ?
C77 C76 H76 119.1 . . ?
C76 C77 C72 118.7(4) . . ?
C76 C77 C79 119.2(4) . . ?
C72 C77 C79 122.0(4) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 119.4(4) . . ?
C82 C81 C40 120.3(4) . . ?
C86 C81 C40 120.2(4) . . ?
C81 C82 C83 119.3(4) . . ?
C81 C82 C87 122.0(4) . . ?
C83 C82 C87 118.7(4) . . ?
C84 C83 C82 122.5(5) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 117.9(4) . . ?
C83 C84 C88 120.8(5) . . ?
C85 C84 C88 121.2(5) . . ?
C84 C85 C86 122.3(4) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C85 C86 C81 118.6(4) . . ?
C85 C86 C89 119.1(4) . . ?
C81 C86 C89 122.3(4) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Cl1 C90 C90 99.7(8) . 2_677 ?
Cl1 C90 H90A 111.8 . . ?
C90 C90 H90A 111.8 2_677 . ?
Cl1 C90 H90B 111.8 . . ?
C90 C90 H90B 111.8 2_677 . ?
H90A C90 H90B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(6) . . . . ?
C7 C1 C2 C3 178.8(4) . . . . ?
C6 C1 C2 C13 -178.8(4) . . . . ?
C7 C1 C2 C13 -0.9(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C13 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C3 C19 -179.2(4) . . . . ?
C13 C2 C3 C19 0.5(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C19 C3 C4 C5 178.8(4) . . . . ?
C2 C3 C4 C25 179.5(4) . . . . ?
C19 C3 C4 C25 -1.7(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C25 C4 C5 C6 -179.7(4) . . . . ?
C3 C4 C5 C31 -179.6(4) . . . . ?
C25 C4 C5 C31 0.9(6) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
C7 C1 C6 C5 -179.0(4) . . . . ?
C2 C1 C6 C37 -179.9(4) . . . . ?
C7 C1 C6 C37 2.2(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C31 C5 C6 C1 -179.9(4) . . . . ?
C4 C5 C6 C37 179.6(4) . . . . ?
C31 C5 C6 C37 -1.0(6) . . . . ?
C6 C1 C7 C12 175.7(4) . . . . ?
C2 C1 C7 C12 -2.3(6) . . . . ?
C6 C1 C7 C8 -2.6(6) . . . . ?
C2 C1 C7 C8 179.4(4) . . . . ?
C12 C7 C8 C9 -4.3(6) . . . . ?
C1 C7 C8 C9 174.0(4) . . . . ?
C12 C7 C8 C38 -179.6(4) . . . . ?
C1 C7 C8 C38 -1.3(6) . . . . ?
C7 C8 C9 C10 3.2(7) . . . . ?
C38 C8 C9 C10 178.4(4) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C8 C9 C10 C43 -177.6(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C43 C10 C11 C12 176.7(4) . . . . ?
C10 C11 C12 C7 -1.5(7) . . . . ?
C10 C11 C12 C14 -179.4(4) . . . . ?
C8 C7 C12 C11 3.5(6) . . . . ?
C1 C7 C12 C11 -174.8(4) . . . . ?
C8 C7 C12 C14 -178.6(4) . . . . ?
C1 C7 C12 C14 3.1(6) . . . . ?
C3 C2 C13 C14 -176.5(4) . . . . ?
C1 C2 C13 C14 3.2(6) . . . . ?
C3 C2 C13 C18 2.8(6) . . . . ?
C1 C2 C13 C18 -177.6(4) . . . . ?
C18 C13 C14 C15 -2.4(6) . . . . ?
C2 C13 C14 C15 176.8(4) . . . . ?
C18 C13 C14 C12 178.4(4) . . . . ?
C2 C13 C14 C12 -2.4(6) . . . . ?
C11 C12 C14 C15 -2.1(7) . . . . ?
C7 C12 C14 C15 -180.0(4) . . . . ?
C11 C12 C14 C13 177.1(4) . . . . ?
C7 C12 C14 C13 -0.8(6) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C12 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C17 2.6(6) . . . . ?
C14 C15 C16 C45 -171.0(4) . . . . ?
C15 C16 C17 C18 -5.4(6) . . . . ?
C45 C16 C17 C18 167.9(4) . . . . ?
C16 C17 C18 C13 4.2(6) . . . . ?
C16 C17 C18 C20 -172.4(4) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C2 C13 C18 C17 -179.5(4) . . . . ?
C14 C13 C18 C20 176.4(4) . . . . ?
C2 C13 C18 C20 -2.8(6) . . . . ?
C2 C3 C19 C20 -3.7(6) . . . . ?
C4 C3 C19 C20 177.5(4) . . . . ?
C2 C3 C19 C24 176.1(4) . . . . ?
C4 C3 C19 C24 -2.7(6) . . . . ?
C24 C19 C20 C21 -0.5(6) . . . . ?
C3 C19 C20 C21 179.4(4) . . . . ?
C24 C19 C20 C18 -176.2(4) . . . . ?
C3 C19 C20 C18 3.6(6) . . . . ?
C17 C18 C20 C21 0.6(6) . . . . ?
C13 C18 C20 C21 -176.0(4) . . . . ?
C17 C18 C20 C19 176.2(4) . . . . ?
C13 C18 C20 C19 -0.4(6) . . . . ?
C19 C20 C21 C22 -2.9(6) . . . . ?
C18 C20 C21 C22 172.8(4) . . . . ?
C20 C21 C22 C23 2.7(6) . . . . ?
C20 C21 C22 C54 -176.7(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C54 C22 C23 C24 -179.7(4) . . . . ?
C22 C23 C24 C19 -4.2(6) . . . . ?
C22 C23 C24 C26 174.5(4) . . . . ?
C20 C19 C24 C23 3.9(6) . . . . ?
C3 C19 C24 C23 -176.0(4) . . . . ?
C20 C19 C24 C26 -174.8(4) . . . . ?
C3 C19 C24 C26 5.3(6) . . . . ?
C5 C4 C25 C30 3.1(6) . . . . ?
C3 C4 C25 C30 -176.3(4) . . . . ?
C5 C4 C25 C26 -177.2(4) . . . . ?
C3 C4 C25 C26 3.3(6) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C4 C25 C26 C27 -178.6(4) . . . . ?
C30 C25 C26 C24 179.0(4) . . . . ?
C4 C25 C26 C24 -0.7(6) . . . . ?
C23 C24 C26 C27 -4.4(6) . . . . ?
C19 C24 C26 C27 174.3(4) . . . . ?
C23 C24 C26 C25 177.7(4) . . . . ?
C19 C24 C26 C25 -3.6(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C24 C26 C27 C28 -177.6(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C26 C27 C28 C63 -179.5(4) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C63 C28 C29 C30 178.1(4) . . . . ?
C28 C29 C30 C25 2.6(6) . . . . ?
C28 C29 C30 C32 -175.9(4) . . . . ?
C26 C25 C30 C29 -2.4(6) . . . . ?
C4 C25 C30 C29 177.2(4) . . . . ?
C26 C25 C30 C32 176.1(4) . . . . ?
C4 C25 C30 C32 -4.2(6) . . . . ?
C4 C5 C31 C32 -3.8(6) . . . . ?
C6 C5 C31 C32 176.8(4) . . . . ?
C4 C5 C31 C36 176.9(4) . . . . ?
C6 C5 C31 C36 -2.5(6) . . . . ?
C36 C31 C32 C33 -0.1(6) . . . . ?
C5 C31 C32 C33 -179.5(4) . . . . ?
C36 C31 C32 C30 -178.0(4) . . . . ?
C5 C31 C32 C30 2.7(6) . . . . ?
C29 C30 C32 C33 2.1(6) . . . . ?
C25 C30 C32 C33 -176.5(4) . . . . ?
C29 C30 C32 C31 179.8(4) . . . . ?
C25 C30 C32 C31 1.3(6) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C30 C32 C33 C34 176.5(4) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C32 C33 C34 C72 -178.4(4) . . . . ?
C33 C34 C35 C36 1.8(6) . . . . ?
C72 C34 C35 C36 -179.3(4) . . . . ?
C34 C35 C36 C31 -3.2(6) . . . . ?
C34 C35 C36 C42 173.6(4) . . . . ?
C32 C31 C36 C35 2.3(6) . . . . ?
C5 C31 C36 C35 -178.3(4) . . . . ?
C32 C31 C36 C42 -174.5(4) . . . . ?
C5 C31 C36 C42 4.8(6) . . . . ?
C1 C6 C37 C38 2.2(6) . . . . ?
C5 C6 C37 C38 -176.6(4) . . . . ?
C1 C6 C37 C42 -178.9(4) . . . . ?
C5 C6 C37 C42 2.3(6) . . . . ?
C42 C37 C38 C39 -3.1(6) . . . . ?
C6 C37 C38 C39 175.8(4) . . . . ?
C42 C37 C38 C8 175.0(4) . . . . ?
C6 C37 C38 C8 -6.1(6) . . . . ?
C9 C8 C38 C39 8.5(7) . . . . ?
C7 C8 C38 C39 -176.3(4) . . . . ?
C9 C8 C38 C37 -169.5(4) . . . . ?
C7 C8 C38 C37 5.6(6) . . . . ?
C37 C38 C39 C40 2.4(6) . . . . ?
C8 C38 C39 C40 -175.7(4) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C38 C39 C40 C81 -179.9(4) . . . . ?
C39 C40 C41 C42 -1.6(6) . . . . ?
C81 C40 C41 C42 178.2(4) . . . . ?
C40 C41 C42 C37 0.9(6) . . . . ?
C40 C41 C42 C36 -176.5(4) . . . . ?
C38 C37 C42 C41 1.6(6) . . . . ?
C6 C37 C42 C41 -177.4(4) . . . . ?
C38 C37 C42 C36 178.9(4) . . . . ?
C6 C37 C42 C36 0.0(6) . . . . ?
C35 C36 C42 C41 -3.0(6) . . . . ?
C31 C36 C42 C41 173.8(4) . . . . ?
C35 C36 C42 C37 179.7(4) . . . . ?
C31 C36 C42 C37 -3.6(6) . . . . ?
C9 C10 C43 C43 -137.1(6) . . . 2_577 ?
C11 C10 C43 C43 46.6(9) . . . 2_577 ?
C9 C10 C43 C44 45.6(7) . . . . ?
C11 C10 C43 C44 -130.8(5) . . . . ?
C17 C16 C45 C50 -56.4(6) . . . . ?
C15 C16 C45 C50 116.8(5) . . . . ?
C17 C16 C45 C46 131.0(5) . . . . ?
C15 C16 C45 C46 -55.8(6) . . . . ?
C50 C45 C46 C47 -3.3(7) . . . . ?
C16 C45 C46 C47 169.3(4) . . . . ?
C50 C45 C46 C51 176.6(4) . . . . ?
C16 C45 C46 C51 -10.8(7) . . . . ?
C45 C46 C47 C48 0.5(8) . . . . ?
C51 C46 C47 C48 -179.4(5) . . . . ?
C46 C47 C48 C49 2.6(8) . . . . ?
C46 C47 C48 C52 -177.5(5) . . . . ?
C47 C48 C49 C50 -3.0(8) . . . . ?
C52 C48 C49 C50 177.1(5) . . . . ?
C48 C49 C50 C45 0.2(7) . . . . ?
C48 C49 C50 C53 -175.9(4) . . . . ?
C46 C45 C50 C49 2.9(7) . . . . ?
C16 C45 C50 C49 -169.7(4) . . . . ?
C46 C45 C50 C53 178.9(4) . . . . ?
C16 C45 C50 C53 6.3(6) . . . . ?
C21 C22 C54 C55 -113.9(5) . . . . ?
C23 C22 C54 C55 66.7(5) . . . . ?
C21 C22 C54 C59 67.2(6) . . . . ?
C23 C22 C54 C59 -112.2(5) . . . . ?
C59 C54 C55 C56 1.2(6) . . . . ?
C22 C54 C55 C56 -177.7(4) . . . . ?
C59 C54 C55 C60 -178.5(4) . . . . ?
C22 C54 C55 C60 2.6(6) . . . . ?
C54 C55 C56 C57 1.2(7) . . . . ?
C60 C55 C56 C57 -179.1(5) . . . . ?
C55 C56 C57 C58 -3.0(7) . . . . ?
C55 C56 C57 C61 178.0(5) . . . . ?
C56 C57 C58 C59 2.7(7) . . . . ?
C61 C57 C58 C59 -178.4(5) . . . . ?
C57 C58 C59 C54 -0.4(7) . . . . ?
C57 C58 C59 C62 178.2(5) . . . . ?
C55 C54 C59 C58 -1.6(6) . . . . ?
C22 C54 C59 C58 177.3(4) . . . . ?
C55 C54 C59 C62 179.8(4) . . . . ?
C22 C54 C59 C62 -1.3(6) . . . . ?
C27 C28 C63 C68 -61.6(5) . . . . ?
C29 C28 C63 C68 119.0(4) . . . . ?
C27 C28 C63 C64 117.2(4) . . . . ?
C29 C28 C63 C64 -62.1(5) . . . . ?
C68 C63 C64 C65 -1.4(6) . . . . ?
C28 C63 C64 C65 179.7(4) . . . . ?
C68 C63 C64 C69 178.3(4) . . . . ?
C28 C63 C64 C69 -0.5(6) . . . . ?
C63 C64 C65 C66 -0.5(6) . . . . ?
C69 C64 C65 C66 179.8(4) . . . . ?
C64 C65 C66 C67 1.6(7) . . . . ?
C64 C65 C66 C70 -179.1(5) . . . . ?
C65 C66 C67 C68 -0.9(7) . . . . ?
C70 C66 C67 C68 179.8(5) . . . . ?
C66 C67 C68 C63 -1.0(7) . . . . ?
C66 C67 C68 C71 -179.3(5) . . . . ?
C64 C63 C68 C67 2.1(6) . . . . ?
C28 C63 C68 C67 -179.0(4) . . . . ?
C64 C63 C68 C71 -179.6(4) . . . . ?
C28 C63 C68 C71 -0.7(6) . . . . ?
C35 C34 C72 C73 64.9(5) . . . . ?
C33 C34 C72 C73 -116.2(5) . . . . ?
C35 C34 C72 C77 -113.6(5) . . . . ?
C33 C34 C72 C77 65.3(6) . . . . ?
C77 C72 C73 C74 2.5(6) . . . . ?
C34 C72 C73 C74 -176.0(4) . . . . ?
C77 C72 C73 C78 -177.4(4) . . . . ?
C34 C72 C73 C78 4.1(6) . . . . ?
C72 C73 C74 C75 -0.2(6) . . . . ?
C78 C73 C74 C75 179.7(4) . . . . ?
C73 C74 C75 C76 -1.6(7) . . . . ?
C73 C74 C75 C80 178.7(5) . . . . ?
C74 C75 C76 C77 1.1(7) . . . . ?
C80 C75 C76 C77 -179.2(5) . . . . ?
C75 C76 C77 C72 1.2(7) . . . . ?
C75 C76 C77 C79 179.6(5) . . . . ?
C73 C72 C77 C76 -3.0(6) . . . . ?
C34 C72 C77 C76 175.5(4) . . . . ?
C73 C72 C77 C79 178.7(4) . . . . ?
C34 C72 C77 C79 -2.8(6) . . . . ?
C39 C40 C81 C82 121.0(5) . . . . ?
C41 C40 C81 C82 -58.8(6) . . . . ?
C39 C40 C81 C86 -60.0(6) . . . . ?
C41 C40 C81 C86 120.2(5) . . . . ?
C86 C81 C82 C83 -0.3(7) . . . . ?
C40 C81 C82 C83 178.7(4) . . . . ?
C86 C81 C82 C87 179.1(5) . . . . ?
C40 C81 C82 C87 -1.9(7) . . . . ?
C81 C82 C83 C84 0.3(8) . . . . ?
C87 C82 C83 C84 -179.2(5) . . . . ?
C82 C83 C84 C85 -0.7(8) . . . . ?
C82 C83 C84 C88 -177.6(5) . . . . ?
C83 C84 C85 C86 1.3(7) . . . . ?
C88 C84 C85 C86 178.1(5) . . . . ?
C84 C85 C86 C81 -1.4(7) . . . . ?
C84 C85 C86 C89 -179.4(5) . . . . ?
C82 C81 C86 C85 0.9(7) . . . . ?
C40 C81 C86 C85 -178.1(4) . . . . ?
C82 C81 C86 C89 178.9(4) . . . . ?
C40 C81 C86 C89 -0.1(7) . . . . ?

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

#==============================================================================
# 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_properties_physical    ', Light-sensitive'
####################################################################### 
# 
# 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_161114HBCethene_band2_2ndtry_4_a
_database_code_depnum_ccdc_archive 'CCDC 1520193'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
2,3-bis(5,8,11,14,17-pentamesitylhexabenzo[bc,ef,hi,kl,no,qr]coronen-2-yl)maleonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H173.84 N9.95 O2.53'
_chemical_formula_weight         2805.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.0199(8)
_cell_length_b                   19.4285(8)
_cell_length_c                   23.4411(8)
_cell_angle_alpha                100.927(3)
_cell_angle_beta                 104.663(3)
_cell_angle_gamma                102.902(4)
_cell_volume                     7885.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12855
_cell_measurement_theta_min      2.0770
_cell_measurement_theta_max      31.2910

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2975
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.588
_oxdiff_exptl_absorpt_empirical_full_max 1.977
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            54319
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             27354
_reflns_number_gt                14114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1798P)²+9.2034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27354
_refine_ls_number_parameters     2092
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1027
_refine_ls_wR_factor_ref         0.3482
_refine_ls_wR_factor_gt          0.2800
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      2.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6784(3) -0.0469(3) 0.6456(2) 0.0475(12) Uani 1 1 d . . . . .
C2 C 0.6596(3) 0.0179(3) 0.6527(2) 0.0499(13) Uani 1 1 d . . . . .
H1 H 0.6457 0.0364 0.6181 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6606(3) 0.0567(3) 0.7089(2) 0.0456(12) Uani 1 1 d . . . . .
C4 C 0.6743(3) 0.0261(3) 0.7588(2) 0.0430(11) Uani 1 1 d D . . . .
C5 C 0.6907(3) -0.0421(3) 0.7517(2) 0.0419(11) Uani 1 1 d . . . . .
C6 C 0.6941(3) -0.0763(3) 0.6952(2) 0.0438(12) Uani 1 1 d . . . . .
H2 H 0.7075 -0.1208 0.6905 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6284(3) 0.2312(3) 0.6768(2) 0.0516(13) Uani 1 1 d . . . . .
C8 C 0.6435(3) 0.1648(3) 0.6708(2) 0.0504(13) Uani 1 1 d . . . . .
H3 H 0.6520 0.1431 0.6342 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6469(3) 0.1282(3) 0.7169(2) 0.0449(12) Uani 1 1 d . . . . .
C10 C 0.6404(3) 0.1629(3) 0.7731(2) 0.0474(12) Uani 1 1 d . . . . .
C11 C 0.6233(3) 0.2305(3) 0.7795(2) 0.0473(12) Uani 1 1 d . . . . .
C12 C 0.6142(3) 0.2618(3) 0.7302(2) 0.0514(13) Uani 1 1 d . . . . .
H4 H 0.5981 0.3049 0.7330 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5965(3) 0.3702(3) 0.9017(3) 0.0577(14) Uani 1 1 d . . . . .
C14 C 0.6121(3) 0.3391(3) 0.9504(2) 0.0501(13) Uani 1 1 d . . . . .
H5 H 0.6117 0.3646 0.9891 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6280(3) 0.2726(3) 0.9448(2) 0.0439(12) Uani 1 1 d . . . . .
C16 C 0.6310(3) 0.2353(3) 0.8880(2) 0.0438(12) Uani 1 1 d . . . . .
C17 C 0.6168(3) 0.2669(3) 0.8377(2) 0.0470(12) Uani 1 1 d . . . . .
C18 C 0.5992(3) 0.3328(3) 0.8458(3) 0.0559(14) Uani 1 1 d . . . . .
H6 H 0.5886 0.3533 0.8120 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6445(3) 0.2396(3) 1.1008(2) 0.0464(12) Uani 1 1 d . . . . .
C20 C 0.6587(3) 0.1727(3) 1.0924(2) 0.0450(12) Uani 1 1 d . . . . .
H7 H 0.6645 0.1501 1.1252 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6648(3) 0.1368(2) 1.0370(2) 0.0417(11) Uani 1 1 d . . . . .
C22 C 0.6556(3) 0.1703(2) 0.9880(2) 0.0403(11) Uani 1 1 d . . . . .
C23 C 0.6415(3) 0.2392(2) 0.9961(2) 0.0422(11) Uani 1 1 d . . . . .
C24 C 0.6365(3) 0.2727(3) 1.0525(2) 0.0480(12) Uani 1 1 d . . . . .
H8 H 0.6274 0.3193 1.0582 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6859(3) 0.0313(2) 0.9734(2) 0.0384(11) Uani 1 1 d . . . . .
C26 C 0.6781(3) 0.0650(2) 1.0285(2) 0.0369(10) Uani 1 1 d . . . . .
C27 C 0.6825(3) 0.0285(3) 1.0746(2) 0.0430(11) Uani 1 1 d . . . . .
H9 H 0.6782 0.0517 1.1126 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6930(3) -0.0406(2) 1.06644(19) 0.0401(11) Uani 1 1 d . . . . .
C29 C 0.7020(3) -0.0725(2) 1.0127(2) 0.0403(11) Uani 1 1 d . . . . .
H10 H 0.7099 -0.1197 1.0071 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7000(3) -0.0375(2) 0.96542(19) 0.0369(10) Uani 1 1 d . . . . .
C31 C 0.6990(3) -0.0387(2) 0.8595(2) 0.0382(11) Uani 1 1 d . . . . .
C32 C 0.7109(3) -0.0720(2) 0.9087(2) 0.0377(11) Uani 1 1 d . . . . .
C33 C 0.7307(3) -0.1370(2) 0.9012(2) 0.0412(11) Uani 1 1 d . . . . .
H11 H 0.7388 -0.1589 0.9344 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7392(3) -0.1706(2) 0.8469(2) 0.0418(11) Uani 1 1 d . . . . .
C35 C 0.7255(3) -0.1389(3) 0.7984(2) 0.0442(12) Uani 1 1 d . . . . .
H12 H 0.7300 -0.1624 0.7606 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7055(3) -0.0741(3) 0.8032(2) 0.0418(11) Uani 1 1 d . . . . .
C37 C 0.6823(3) 0.0302(2) 0.8670(2) 0.0390(11) Uani 1 1 d . . . . .
C38 C 0.6702(3) 0.0627(2) 0.8170(2) 0.0413(11) Uani 1 1 d . . . . .
C39 C 0.6525(3) 0.1300(3) 0.8240(2) 0.0423(11) Uani 1 1 d . . . . .
C40 C 0.6489(3) 0.1662(2) 0.8809(2) 0.0398(11) Uani 1 1 d . . . . .
C41 C 0.6612(3) 0.1340(2) 0.9304(2) 0.0380(11) Uani 1 1 d . . . . .
C42 C 0.6772(3) 0.0661(2) 0.9232(2) 0.0385(11) Uani 1 1 d . . . . .
C43 C 0.7455(3) 0.0312(2) 0.5623(2) 0.0496(13) Uani 1 1 d . . . . .
C44 C 0.7254(3) 0.0690(3) 0.5192(2) 0.0499(13) Uani 1 1 d . . . . .
H13 H 0.6906 0.0428 0.4802 0.060 Uiso 1 1 calc R U . . .
C45 C 0.7552(3) 0.1443(3) 0.5319(2) 0.0463(12) Uani 1 1 d . . . . .
C46 C 0.8052(3) 0.1832(2) 0.59020(19) 0.0410(11) Uani 1 1 d . . . . .
C47 C 0.8286(3) 0.1446(2) 0.63377(19) 0.0423(12) Uani 1 1 d . . . . .
C48 C 0.7991(3) 0.0693(2) 0.6186(2) 0.0475(13) Uani 1 1 d . . . . .
H14 H 0.8158 0.0430 0.6472 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6779(3) 0.1797(3) 0.3798(2) 0.0436(11) Uani 1 1 d . . . . .
C50 C 0.7095(3) 0.2545(2) 0.3930(2) 0.0407(11) Uani 1 1 d . . . . .
H15 H 0.7006 0.2786 0.3613 0.049 Uiso 1 1 calc R U . . .
C51 C 0.7538(3) 0.2951(2) 0.4516(2) 0.0415(11) Uani 1 1 d . . . . .
C52 C 0.7670(3) 0.2587(2) 0.49909(19) 0.0388(11) Uani 1 1 d . . . . .
C53 C 0.7361(3) 0.1829(2) 0.48496(19) 0.0420(11) Uani 1 1 d . . . . .
C54 C 0.6917(3) 0.1451(3) 0.4257(2) 0.0452(12) Uani 1 1 d . . . . .
H16 H 0.6700 0.0937 0.4166 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8136(3) 0.4870(3) 0.43480(19) 0.0418(11) Uani 1 1 d . . . . .
C56 C 0.8438(3) 0.5258(3) 0.4953(2) 0.0426(11) Uani 1 1 d . . . . .
H17 H 0.8612 0.5777 0.5052 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8494(3) 0.4906(2) 0.5423(2) 0.0407(11) Uani 1 1 d . . . . .
C58 C 0.8243(3) 0.4138(2) 0.52747(19) 0.0382(11) Uani 1 1 d . . . . .
C59 C 0.7861(3) 0.3736(2) 0.46612(19) 0.0386(11) Uani 1 1 d . . . . .
C60 C 0.7831(3) 0.4119(3) 0.4214(2) 0.0426(11) Uani 1 1 d . . . . .
H18 H 0.7591 0.3853 0.3799 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9272(3) 0.6466(2) 0.6838(2) 0.0400(11) Uani 1 1 d . . . . .
C62 C 0.9524(3) 0.6107(2) 0.7273(2) 0.0392(11) Uani 1 1 d . . . . .
H19 H 0.9781 0.6383 0.7684 0.047 Uiso 1 1 calc R U . . .
C63 C 0.9409(3) 0.5353(2) 0.71232(19) 0.0365(10) Uani 1 1 d . . . . .
C64 C 0.9025(3) 0.4946(2) 0.65103(19) 0.0365(10) Uani 1 1 d . . . . .
C65 C 0.8825(3) 0.5315(2) 0.6059(2) 0.0381(11) Uani 1 1 d . . . . .
C66 C 0.8942(3) 0.6070(2) 0.6238(2) 0.0422(11) Uani 1 1 d . . . . .
H20 H 0.8788 0.6317 0.5937 0.051 Uiso 1 1 calc R U . . .
C67 C 1.0268(3) 0.4980(2) 0.86322(19) 0.0396(11) Uani 1 1 d . . . . .
C68 C 1.0107(3) 0.4229(2) 0.8457(2) 0.0426(12) Uani 1 1 d . . . . .
H21 H 1.0274 0.3979 0.8752 0.051 Uiso 1 1 calc R U . . .
C69 C 0.9707(3) 0.3828(2) 0.78606(19) 0.0397(11) Uani 1 1 d . . . . .
C70 C 0.9472(3) 0.4196(2) 0.74108(19) 0.0381(11) Uani 1 1 d . . . . .
C71 C 0.9653(3) 0.4965(2) 0.75813(19) 0.0366(10) Uani 1 1 d . . . . .
C72 C 1.0051(3) 0.5343(2) 0.81879(19) 0.0400(11) Uani 1 1 d . . . . .
H22 H 1.0178 0.5862 0.8301 0.048 Uiso 1 1 calc R U . . .
C73 C 0.9576(3) 0.1879(2) 0.7944(2) 0.0419(12) Uani 1 1 d . . . . .
C74 C 0.9089(3) 0.1499(2) 0.7371(2) 0.0440(12) Uani 1 1 d . . . . .
H23 H 0.8940 0.0980 0.7267 0.053 Uiso 1 1 calc R U . . .
C75 C 0.8807(3) 0.1853(2) 0.69388(19) 0.0416(11) Uani 1 1 d . . . . .
C76 C 0.9032(3) 0.2625(2) 0.70925(19) 0.0412(11) Uani 1 1 d . . . . .
C77 C 0.9505(3) 0.3021(2) 0.76850(19) 0.0409(11) Uani 1 1 d . . . . .
C78 C 0.9779(3) 0.2637(2) 0.8098(2) 0.0469(13) Uani 1 1 d . . . . .
H24 H 1.0112 0.2903 0.8494 0.056 Uiso 1 1 calc R U . . .
C79 C 0.8331(3) 0.2615(2) 0.60494(19) 0.0384(11) Uani 1 1 d . . . . .
C80 C 0.8136(3) 0.2990(2) 0.55972(19) 0.0368(10) Uani 1 1 d . . . . .
C81 C 0.8392(3) 0.3754(2) 0.57443(19) 0.0372(11) Uani 1 1 d . . . . .
C82 C 0.8827(3) 0.4160(2) 0.63496(19) 0.0374(11) Uani 1 1 d . . . . .
C83 C 0.9037(3) 0.3785(2) 0.67988(19) 0.0384(11) Uani 1 1 d . . . . .
C84 C 0.8796(3) 0.3013(2) 0.66416(19) 0.0371(11) Uani 1 1 d . . . . .
C85 C 0.6287(4) 0.2728(3) 0.6293(3) 0.0608(15) Uani 1 1 d . . . . .
C86 C 0.6792(4) 0.3434(3) 0.6461(3) 0.0636(16) Uani 1 1 d . . . . .
C87 C 0.6776(4) 0.3838(4) 0.6026(4) 0.078(2) Uani 1 1 d . . . . .
H25 H 0.7118 0.4314 0.6139 0.094 Uiso 1 1 calc R U . . .
C88 C 0.6291(5) 0.3574(4) 0.5449(4) 0.079(2) Uani 1 1 d . . . . .
C89 C 0.5830(5) 0.2873(5) 0.5287(3) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.5504 0.2673 0.4879 0.104 Uiso 1 1 calc R U . . .
C90 C 0.5821(4) 0.2438(4) 0.5697(3) 0.0775(19) Uani 1 1 d . . . . .
C91 C 0.7361(4) 0.3752(3) 0.7082(3) 0.0765(19) Uani 1 1 d . . . . .
H27 H 0.7118 0.3958 0.7368 0.115 Uiso 1 1 calc R U . . .
H28 H 0.7779 0.4138 0.7064 0.115 Uiso 1 1 calc R U . . .
H29 H 0.7558 0.3367 0.7221 0.115 Uiso 1 1 calc R U . . .
C92 C 0.6242(5) 0.4029(4) 0.4992(4) 0.102(3) Uani 1 1 d . . . . .
H30 H 0.5830 0.4254 0.4994 0.153 Uiso 1 1 calc R U . . .
H31 H 0.6142 0.3715 0.4583 0.153 Uiso 1 1 calc R U . . .
H32 H 0.6723 0.4413 0.5103 0.153 Uiso 1 1 calc R U . . .
C93 C 0.5299(5) 0.1658(4) 0.5480(3) 0.112(3) Uani 1 1 d . . . . .
H33 H 0.4964 0.1575 0.5065 0.168 Uiso 1 1 calc R U . . .
H34 H 0.4993 0.1584 0.5755 0.168 Uiso 1 1 calc R U . . .
H35 H 0.5604 0.1313 0.5482 0.168 Uiso 1 1 calc R U . . .
C94 C 0.5785(4) 0.4422(3) 0.9085(3) 0.0651(16) Uani 1 1 d . . . . .
C95 C 0.6314(4) 0.5052(3) 0.9109(2) 0.0606(16) Uani 1 1 d . . . . .
C96 C 0.6121(4) 0.5705(3) 0.9152(3) 0.0687(18) Uani 1 1 d . . . . .
H36 H 0.6478 0.6132 0.9148 0.082 Uiso 1 1 calc R U . . .
C97 C 0.5440(5) 0.5745(4) 0.9199(4) 0.098(3) Uani 1 1 d . . . . .
C98 C 0.4930(6) 0.5132(5) 0.9202(7) 0.171(6) Uani 1 1 d . . . . .
H37 H 0.4451 0.5159 0.9239 0.206 Uiso 1 1 calc R U . . .
C99 C 0.5097(5) 0.4464(4) 0.9153(6) 0.136(4) Uani 1 1 d . . . . .
C100 C 0.7082(4) 0.5041(4) 0.9073(4) 0.092(2) Uani 1 1 d . . . . .
H38 H 0.7364 0.4926 0.9438 0.138 Uiso 1 1 calc R U . . .
H39 H 0.7355 0.5521 0.9050 0.138 Uiso 1 1 calc R U . . .
H40 H 0.7034 0.4668 0.8708 0.138 Uiso 1 1 calc R U . . .
C101 C 0.5246(6) 0.6475(4) 0.9239(5) 0.133(4) Uani 1 1 d . . . . .
H41 H 0.4833 0.6431 0.8874 0.199 Uiso 1 1 calc R U . . .
H42 H 0.5694 0.6860 0.9266 0.199 Uiso 1 1 calc R U . . .
H43 H 0.5088 0.6599 0.9603 0.199 Uiso 1 1 calc R U . . .
C102 C 0.4501(6) 0.3800(6) 0.9122(10) 0.237(9) Uani 1 1 d . . . . .
H44 H 0.4099 0.3948 0.9261 0.355 Uiso 1 1 calc . U . . .
H45 H 0.4726 0.3519 0.9385 0.355 Uiso 1 1 calc . U . . .
H46 H 0.4285 0.3497 0.8700 0.355 Uiso 1 1 calc . U . . .
C103 C 0.6351(3) 0.2754(3) 1.1588(2) 0.0487(13) Uani 1 1 d . . . . .
C104 C 0.6903(3) 0.3357(3) 1.1997(2) 0.0548(14) Uani 1 1 d . . . . .
C105 C 0.6767(4) 0.3695(3) 1.2518(2) 0.0586(15) Uani 1 1 d . . . . .
H47 H 0.7134 0.4124 1.2790 0.070 Uiso 1 1 calc R U . . .
C106 C 0.6114(4) 0.3424(3) 1.2649(2) 0.0614(16) Uani 1 1 d . . . . .
C107 C 0.5577(3) 0.2809(3) 1.2250(2) 0.0609(15) Uani 1 1 d . . . . .
H48 H 0.5131 0.2610 1.2346 0.073 Uiso 1 1 calc R U . . .
C108 C 0.5677(3) 0.2475(3) 1.1713(2) 0.0555(14) Uani 1 1 d . . . . .
C109 C 0.7648(4) 0.3648(3) 1.1894(3) 0.0734(18) Uani 1 1 d . . . . .
H49 H 0.7558 0.3762 1.1497 0.110 Uiso 1 1 calc R U . . .
H50 H 0.7925 0.3278 1.1900 0.110 Uiso 1 1 calc R U . . .
H51 H 0.7949 0.4092 1.2218 0.110 Uiso 1 1 calc R U . . .
C110 C 0.5968(4) 0.3810(4) 1.3219(3) 0.082(2) Uani 1 1 d . . . . .
H52 H 0.6077 0.3551 1.3536 0.123 Uiso 1 1 calc R U . . .
H53 H 0.5436 0.3812 1.3119 0.123 Uiso 1 1 calc R U . . .
H54 H 0.6297 0.4315 1.3367 0.123 Uiso 1 1 calc R U . . .
C111 C 0.5046(3) 0.1841(3) 1.1266(2) 0.0645(16) Uani 1 1 d . . . . .
H55 H 0.4876 0.1965 1.0878 0.097 Uiso 1 1 calc R U . . .
H56 H 0.4621 0.1735 1.1432 0.097 Uiso 1 1 calc R U . . .
H57 H 0.5231 0.1409 1.1199 0.097 Uiso 1 1 calc R U . . .
C112 C 0.6923(3) -0.0799(3) 1.1161(2) 0.0508(14) Uani 1 1 d . . . . .
C113 C 0.7521(4) -0.0567(4) 1.1699(2) 0.0707(19) Uani 1 1 d . . . . .
C114 C 0.7482(6) -0.0943(5) 1.2153(3) 0.105(3) Uani 1 1 d . . . . .
H58 H 0.7887 -0.0786 1.2526 0.126 Uiso 1 1 calc R U . . .
C115 C 0.6888(9) -0.1521(6) 1.2077(4) 0.133(5) Uani 1 1 d . . . . .
C116 C 0.6307(6) -0.1715(4) 1.1560(4) 0.097(3) Uani 1 1 d . . . . .
H59 H 0.5873 -0.2099 1.1518 0.117 Uiso 1 1 calc R U . . .
C117 C 0.6304(4) -0.1389(3) 1.1086(2) 0.0594(15) Uani 1 1 d . . . . .
C118 C 0.8190(4) 0.0061(4) 1.1789(3) 0.099(3) Uani 1 1 d . . . . .
H60 H 0.8061 0.0521 1.1889 0.148 Uiso 1 1 calc R U . . .
H61 H 0.8333 0.0021 1.1414 0.148 Uiso 1 1 calc R U . . .
H62 H 0.8616 0.0055 1.2125 0.148 Uiso 1 1 calc R U . . .
C119 C 0.6873(9) -0.1923(7) 1.2581(4) 0.213(8) Uani 1 1 d . . . . .
H63 H 0.7326 -0.1679 1.2935 0.319 Uiso 1 1 calc R U . . .
H64 H 0.6866 -0.2431 1.2426 0.319 Uiso 1 1 calc R U . . .
H65 H 0.6418 -0.1916 1.2704 0.319 Uiso 1 1 calc R U . . .
C120 C 0.5653(4) -0.1655(3) 1.0515(3) 0.0734(18) Uani 1 1 d . . . . .
H66 H 0.5797 -0.1933 1.0190 0.110 Uiso 1 1 calc R U . . .
H67 H 0.5513 -0.1237 1.0393 0.110 Uiso 1 1 calc R U . . .
H68 H 0.5221 -0.1972 1.0584 0.110 Uiso 1 1 calc R U . . .
C121 C 0.7599(3) -0.2401(3) 0.8377(2) 0.0436(12) Uani 1 1 d . . . . .
C122 C 0.7031(3) -0.3061(3) 0.8187(2) 0.0523(13) Uani 1 1 d . . . . .
C123 C 0.7218(3) -0.3711(3) 0.8069(2) 0.0526(13) Uani 1 1 d . . . . .
H69 H 0.6831 -0.4162 0.7950 0.063 Uiso 1 1 calc R U . . .
C124 C 0.7954(3) -0.3716(3) 0.8121(2) 0.0492(13) Uani 1 1 d . . . . .
C125 C 0.8509(3) -0.3062(3) 0.8310(2) 0.0507(13) Uani 1 1 d . . . . .
H70 H 0.9019 -0.3063 0.8352 0.061 Uiso 1 1 calc R U . . .
C126 C 0.8346(3) -0.2397(3) 0.8441(2) 0.0443(12) Uani 1 1 d . . . . .
C127 C 0.6221(3) -0.3071(3) 0.8100(3) 0.0726(17) Uani 1 1 d . . . . .
H71 H 0.6173 -0.2811 0.8483 0.109 Uiso 1 1 calc R U . . .
H72 H 0.5902 -0.3579 0.7981 0.109 Uiso 1 1 calc R U . . .
H73 H 0.6057 -0.2831 0.7779 0.109 Uiso 1 1 calc R U . . .
C128 C 0.8121(4) -0.4434(3) 0.7933(3) 0.0617(15) Uani 1 1 d . . . . .
H74 H 0.7814 -0.4809 0.8068 0.092 Uiso 1 1 calc R U . . .
H75 H 0.8660 -0.4378 0.8122 0.092 Uiso 1 1 calc R U . . .
H76 H 0.7997 -0.4583 0.7488 0.092 Uiso 1 1 calc R U . . .
C129 C 0.8976(3) -0.1697(3) 0.8640(3) 0.0657(16) Uani 1 1 d . . . . .
H77 H 0.9080 -0.1474 0.9075 0.098 Uiso 1 1 calc R U . . .
H78 H 0.8826 -0.1360 0.8403 0.098 Uiso 1 1 calc R U . . .
H79 H 0.9434 -0.1801 0.8571 0.098 Uiso 1 1 calc R U . . .
C130 C 0.6353(3) 0.1339(2) 0.31615(19) 0.0404(11) Uani 1 1 d . . . . .
C131 C 0.6737(3) 0.0981(3) 0.28328(19) 0.0440(12) Uani 1 1 d . . . . .
C132 C 0.6339(3) 0.0521(3) 0.2252(2) 0.0475(12) Uani 1 1 d . . . . .
H80 H 0.6600 0.0271 0.2027 0.057 Uiso 1 1 calc R U . . .
C133 C 0.5577(3) 0.0420(3) 0.1998(2) 0.0500(13) Uani 1 1 d . . . . .
C134 C 0.5214(3) 0.0786(3) 0.2341(2) 0.0574(14) Uani 1 1 d . . . . .
H81 H 0.4687 0.0723 0.2172 0.069 Uiso 1 1 calc R U . . .
C135 C 0.5593(3) 0.1240(3) 0.2924(2) 0.0512(13) Uani 1 1 d . . . . .
C136 C 0.7566(3) 0.1055(4) 0.3091(2) 0.0717(18) Uani 1 1 d . . . . .
H82 H 0.7854 0.1574 0.3221 0.108 Uiso 1 1 calc R U . . .
H83 H 0.7740 0.0794 0.2778 0.108 Uiso 1 1 calc R U . . .
H84 H 0.7646 0.0846 0.3443 0.108 Uiso 1 1 calc R U . . .
C137 C 0.5162(3) -0.0086(3) 0.1373(2) 0.0675(16) Uani 1 1 d . . . . .
H85 H 0.5515 -0.0106 0.1134 0.101 Uiso 1 1 calc R U . . .
H86 H 0.4752 0.0094 0.1167 0.101 Uiso 1 1 calc R U . . .
H87 H 0.4948 -0.0577 0.1411 0.101 Uiso 1 1 calc R U . . .
C138 C 0.5158(4) 0.1601(4) 0.3286(3) 0.0727(18) Uani 1 1 d . . . . .
H88 H 0.5028 0.1311 0.3564 0.109 Uiso 1 1 calc R U . . .
H89 H 0.4693 0.1630 0.3006 0.109 Uiso 1 1 calc R U . . .
H90 H 0.5472 0.2095 0.3523 0.109 Uiso 1 1 calc R U . . .
C139 C 0.8161(3) 0.5259(3) 0.3855(2) 0.0484(13) Uani 1 1 d . . . . .
C140 C 0.8640(3) 0.5130(3) 0.3502(2) 0.0518(13) Uani 1 1 d . . . . .
C141 C 0.8687(4) 0.5508(3) 0.3064(2) 0.0647(16) Uani 1 1 d . . . . .
H91 H 0.9002 0.5416 0.2820 0.078 Uiso 1 1 calc R U . . .
C142 C 0.8300(5) 0.6006(4) 0.2969(3) 0.085(2) Uani 1 1 d . . . . .
C143 C 0.7819(5) 0.6119(4) 0.3312(3) 0.088(2) Uani 1 1 d . . . . .
H92 H 0.7533 0.6454 0.3240 0.106 Uiso 1 1 calc R U . . .
C144 C 0.7747(4) 0.5749(3) 0.3761(2) 0.0613(16) Uani 1 1 d . . . . .
C145 C 0.9099(4) 0.4603(4) 0.3598(3) 0.0736(17) Uani 1 1 d . . . . .
H93 H 0.9423 0.4747 0.4024 0.110 Uiso 1 1 calc R U . . .
H94 H 0.9417 0.4610 0.3327 0.110 Uiso 1 1 calc R U . . .
H95 H 0.8758 0.4110 0.3506 0.110 Uiso 1 1 calc R U . . .
C146 C 0.8387(7) 0.6423(5) 0.2478(4) 0.133(4) Uani 1 1 d . . . . .
H96 H 0.8874 0.6805 0.2631 0.199 Uiso 1 1 calc R U . . .
H97 H 0.7973 0.6648 0.2386 0.199 Uiso 1 1 calc R U . . .
H98 H 0.8368 0.6081 0.2105 0.199 Uiso 1 1 calc R U . . .
C147 C 0.7233(4) 0.5900(4) 0.4129(3) 0.079(2) Uani 1 1 d . . . . .
H99 H 0.6906 0.5436 0.4136 0.119 Uiso 1 1 calc R U . . .
H100 H 0.6920 0.6186 0.3945 0.119 Uiso 1 1 calc R U . . .
H101 H 0.7539 0.6176 0.4548 0.119 Uiso 1 1 calc R U . . .
C148 C 0.9335(3) 0.7265(2) 0.6996(2) 0.0412(11) Uani 1 1 d . . . . .
C149 C 1.0040(3) 0.7772(3) 0.7180(2) 0.0556(14) Uani 1 1 d . . . . .
C150 C 1.0072(4) 0.8521(3) 0.7294(3) 0.0722(18) Uani 1 1 d . . . . .
H102 H 1.0552 0.8874 0.7411 0.087 Uiso 1 1 calc R U . . .
C151 C 0.9438(4) 0.8757(3) 0.7242(3) 0.0612(16) Uani 1 1 d . . . . .
C152 C 0.8754(3) 0.8236(3) 0.7062(2) 0.0548(14) Uani 1 1 d . . . . .
H103 H 0.8308 0.8391 0.7021 0.066 Uiso 1 1 calc R U . . .
C153 C 0.8681(3) 0.7486(3) 0.6934(2) 0.0457(12) Uani 1 1 d . . . . .
C154 C 1.0764(3) 0.7553(3) 0.7257(3) 0.0748(18) Uani 1 1 d . . . . .
H104 H 1.0895 0.7409 0.7640 0.112 Uiso 1 1 calc R U . . .
H105 H 1.1174 0.7968 0.7266 0.112 Uiso 1 1 calc R U . . .
H106 H 1.0692 0.7140 0.6913 0.112 Uiso 1 1 calc R U . . .
C155 C 0.9491(4) 0.9563(3) 0.7386(3) 0.089(2) Uani 1 1 d . . . . .
H107 H 0.8979 0.9623 0.7284 0.133 Uiso 1 1 calc R U . . .
H108 H 0.9773 0.9800 0.7145 0.133 Uiso 1 1 calc R U . . .
H109 H 0.9755 0.9789 0.7822 0.133 Uiso 1 1 calc R U . . .
C156 C 0.7904(3) 0.6955(3) 0.6731(3) 0.0597(15) Uani 1 1 d . . . . .
H110 H 0.7722 0.6790 0.6284 0.090 Uiso 1 1 calc R U . . .
H111 H 0.7557 0.7194 0.6877 0.090 Uiso 1 1 calc R U . . .
H112 H 0.7927 0.6533 0.6899 0.090 Uiso 1 1 calc R U . . .
C157 C 1.0645(3) 0.5407(2) 0.92806(19) 0.0411(11) Uani 1 1 d . . . . .
C158 C 1.1423(3) 0.5553(2) 0.9546(2) 0.0441(12) Uani 1 1 d . . . . .
C159 C 1.1764(3) 0.6003(2) 1.0139(2) 0.0456(12) Uani 1 1 d . . . . .
H113 H 1.2298 0.6118 1.0313 0.055 Uiso 1 1 calc R U . . .
C160 C 1.1350(3) 0.6285(3) 1.0479(2) 0.0467(12) Uani 1 1 d . . . . .
C161 C 1.0583(3) 0.6117(2) 1.0209(2) 0.0444(12) Uani 1 1 d . . . . .
H114 H 1.0289 0.6307 1.0437 0.053 Uiso 1 1 calc R U . . .
C162 C 1.0217(3) 0.5683(2) 0.96211(19) 0.0401(11) Uani 1 1 d . . . . .
C163 C 1.1904(3) 0.5244(3) 0.9203(2) 0.0558(14) Uani 1 1 d . . . . .
H115 H 1.1832 0.4728 0.9198 0.084 Uiso 1 1 calc R U . . .
H116 H 1.2439 0.5516 0.9405 0.084 Uiso 1 1 calc R U . . .
H117 H 1.1752 0.5289 0.8783 0.084 Uiso 1 1 calc R U . . .
C164 C 1.1736(3) 0.6757(3) 1.1122(2) 0.0589(15) Uani 1 1 d . . . . .
H118 H 1.2047 0.6505 1.1357 0.088 Uiso 1 1 calc R U . . .
H119 H 1.1352 0.6851 1.1313 0.088 Uiso 1 1 calc R U . . .
H120 H 1.2059 0.7222 1.1114 0.088 Uiso 1 1 calc R U . . .
C165 C 0.9374(3) 0.5526(3) 0.9367(2) 0.0503(13) Uani 1 1 d . . . . .
H121 H 0.9257 0.5921 0.9190 0.076 Uiso 1 1 calc R U . . .
H122 H 0.9146 0.5493 0.9695 0.076 Uiso 1 1 calc R U . . .
H123 H 0.9169 0.5062 0.9050 0.076 Uiso 1 1 calc R U . . .
C166 C 0.9899(3) 0.1484(2) 0.8389(2) 0.0419(12) Uani 1 1 d . . . . .
C167 C 1.0657(3) 0.1485(2) 0.8505(2) 0.0455(12) Uani 1 1 d . . . . .
C168 C 1.0947(3) 0.1117(3) 0.8916(2) 0.0472(12) Uani 1 1 d . . . . .
H124 H 1.1466 0.1129 0.9003 0.057 Uiso 1 1 calc R U . . .
C169 C 1.0508(3) 0.0734(2) 0.9205(2) 0.0441(12) Uani 1 1 d . . . . .
C170 C 0.9766(3) 0.0743(3) 0.9087(2) 0.0463(12) Uani 1 1 d . . . . .
H125 H 0.9458 0.0485 0.9284 0.056 Uiso 1 1 calc R U . . .
C171 C 0.9450(3) 0.1119(2) 0.86849(19) 0.0419(11) Uani 1 1 d . . . . .
C172 C 1.1156(4) 0.1869(3) 0.8183(3) 0.0730(18) Uani 1 1 d . . . . .
H126 H 1.0935 0.1659 0.7741 0.109 Uiso 1 1 calc R U . . .
H127 H 1.1663 0.1804 0.8318 0.109 Uiso 1 1 calc R U . . .
H128 H 1.1193 0.2391 0.8282 0.109 Uiso 1 1 calc R U . . .
C173 C 1.0833(3) 0.0327(3) 0.9646(2) 0.0567(14) Uani 1 1 d . . . . .
H129 H 1.1311 0.0264 0.9592 0.085 Uiso 1 1 calc R U . . .
H130 H 1.0473 -0.0153 0.9567 0.085 Uiso 1 1 calc R U . . .
H131 H 1.0927 0.0608 1.0066 0.085 Uiso 1 1 calc R U . . .
C174 C 0.8628(3) 0.1107(3) 0.8573(3) 0.0606(15) Uani 1 1 d . . . . .
H132 H 0.8585 0.1605 0.8603 0.091 Uiso 1 1 calc R U . . .
H133 H 0.8439 0.0913 0.8880 0.091 Uiso 1 1 calc R U . . .
H134 H 0.8327 0.0795 0.8165 0.091 Uiso 1 1 calc R U . . .
C175 C 0.7097(3) -0.0482(3) 0.5485(2) 0.0543(14) Uani 1 1 d . . . . .
C176 C 0.7019(4) -0.0905(3) 0.4882(3) 0.0710(19) Uani 1 1 d . . . . .
N1 N 0.6935(4) -0.1218(3) 0.4397(2) 0.099(2) Uani 1 1 d . . . . .
C177 C 0.6840(3) -0.0832(2) 0.5866(2) 0.0490(13) Uani 1 1 d . . . . .
C178 C 0.6603(4) -0.1621(3) 0.5699(2) 0.0617(16) Uani 1 1 d . . . . .
N2 N 0.6433(4) -0.2252(3) 0.5576(2) 0.094(2) Uani 1 1 d . . . . .
C179 C 0.5618(6) -0.0848(6) 0.2996(7) 0.143(4) Uani 1 1 d D . . . .
H135 H 0.5125 -0.1105 0.2689 0.214 Uiso 1 1 calc . U . . .
H136 H 0.5887 -0.1203 0.3104 0.214 Uiso 1 1 calc . U . . .
H137 H 0.5918 -0.0506 0.2830 0.214 Uiso 1 1 calc . U . . .
C180 C 0.5501(7) -0.0432(7) 0.3556(7) 0.137(6) Uani 1 1 d D . . . .
N3 N 0.5379(8) -0.0113(7) 0.3966(5) 0.160(5) Uani 1 1 d D . . . .
C181 C 1.1064(4) 0.8232(4) 0.8899(4) 0.087(2) Uani 1 1 d . . . . .
H138 H 1.0676 0.8407 0.8645 0.104 Uiso 1 1 calc R U . . .
H139 H 1.1552 0.8409 0.8822 0.104 Uiso 1 1 calc R U . . .
C182 C 1.1146(4) 0.8500(3) 0.9574(3) 0.082(2) Uani 1 1 d . . . . .
H140 H 1.1572 0.8952 0.9773 0.099 Uiso 1 1 calc R U . . .
H141 H 1.0674 0.8594 0.9630 0.099 Uiso 1 1 calc R U . . .
C183 C 1.1303(4) 0.7872(3) 0.9822(3) 0.0661(16) Uani 1 1 d . . . . .
H142 H 1.1802 0.8030 1.0142 0.079 Uiso 1 1 calc R U . . .
H143 H 1.0905 0.7672 0.9998 0.079 Uiso 1 1 calc R U . . .
C184 C 1.1297(4) 0.7317(3) 0.9285(3) 0.0684(17) Uani 1 1 d . . . . .
H144 H 1.1818 0.7369 0.9261 0.082 Uiso 1 1 calc R U . . .
H145 H 1.1085 0.6816 0.9316 0.082 Uiso 1 1 calc R U . . .
O1 O 1.0835(3) 0.7454(2) 0.87672(19) 0.0809(13) Uani 1 1 d . . . . .
N4 N 0.7348(4) 0.7537(3) 0.0063(3) 0.098(2) Uani 1 1 d D . . . .
N5 N 0.8771(4) 0.6536(4) 0.0526(3) 0.103(2) Uani 1 1 d . . . . .
C189 C 0.7252(4) 0.7203(4) 0.0426(3) 0.0834(19) Uani 1 1 d . . . . .
C190 C 0.8849(6) 0.6934(4) 0.0248(3) 0.125(4) Uani 1 1 d . . . . .
C191 C 0.9042(6) 0.7435(4) -0.0118(4) 0.123(3) Uani 1 1 d . . . . .
H160 H 0.9447 0.7871 0.0145 0.184 Uiso 1 1 calc R U . . .
H161 H 0.8594 0.7578 -0.0305 0.184 Uiso 1 1 calc R U . . .
H162 H 0.9216 0.7192 -0.0439 0.184 Uiso 1 1 calc R U . . .
C192 C 0.7284(8) 0.6640(6) 0.0754(6) 0.184(6) Uani 1 1 d D . . . .
H163 H 0.6855 0.6204 0.0534 0.276 Uiso 1 1 calc R U . . .
H164 H 0.7257 0.6823 0.1165 0.276 Uiso 1 1 calc R U . . .
H165 H 0.7760 0.6513 0.0784 0.276 Uiso 1 1 calc R U . . .
C193 C 0.1220(14) 0.1343(7) 0.4353(7) 0.282(14) Uani 1 1 d D . . . .
C194 C 0.1469(10) 0.2165(7) 0.4591(5) 0.209(7) Uani 1 1 d D . . . .
H157 H 0.1695 0.2300 0.5036 0.313 Uiso 1 1 calc R U . . .
H158 H 0.1029 0.2353 0.4486 0.313 Uiso 1 1 calc R U . . .
H159 H 0.1844 0.2377 0.4406 0.313 Uiso 1 1 calc R U . . .
N6 N 0.1273(7) 0.0778(7) 0.4269(6) 0.198(5) Uani 1 1 d D . . . .
N8 N 0.9155(9) 0.0107(11) 0.3557(7) 0.249(6) Uani 1 1 d D U . . .
C197 C 0.8917(12) 0.0136(11) 0.3950(9) 0.232(6) Uani 1 1 d D U . . .
C198 C 0.8697(11) 0.0219(10) 0.4508(8) 0.257(7) Uani 1 1 d D U . . .
H146 H 0.9037 0.0061 0.4812 0.386 Uiso 1 1 calc R U . . .
H147 H 0.8174 -0.0082 0.4415 0.386 Uiso 1 1 calc R U . . .
H148 H 0.8732 0.0734 0.4669 0.386 Uiso 1 1 calc R U . . .
C201 C 0.9319(6) 0.2276(6) 0.4473(4) 0.127(3) Uani 1 1 d . . . . .
H149 H 0.8773 0.2216 0.4414 0.152 Uiso 1 1 calc R U . . .
H150 H 0.9379 0.1940 0.4125 0.152 Uiso 1 1 calc R U . . .
C199 C 0.9684(8) 0.2156(6) 0.5041(5) 0.147(4) Uani 1 1 d . . . . .
H151 H 1.0049 0.1875 0.4991 0.176 Uiso 1 1 calc R U . . .
H152 H 0.9305 0.1879 0.5198 0.176 Uiso 1 1 calc R U . . .
C200 C 1.0073(11) 0.2871(17) 0.5456(7) 0.287(17) Uani 1 1 d . . . . .
H153 H 0.9913 0.2923 0.5829 0.344 Uiso 1 1 calc R U . . .
H154 H 1.0629 0.2951 0.5577 0.344 Uiso 1 1 calc R U . . .
O2 O 0.9727(11) 0.3036(7) 0.4541(8) 0.323(9) Uani 1 1 d . . . . .
C202 C 0.9878(11) 0.3354(11) 0.5147(12) 0.33(2) Uani 1 1 d . . . . .
H155 H 1.0298 0.3812 0.5280 0.392 Uiso 1 1 calc R U . . .
H156 H 0.9424 0.3472 0.5224 0.392 Uiso 1 1 calc R U . . .
N9 N 0.4127(9) 0.3046(9) 0.3425(8) 0.133(6) Uani 0.527(6) 1 d D U P A 1
C203 C 0.4150(11) 0.3969(10) 0.4409(10) 0.144(7) Uani 0.527(6) 1 d D U P A 1
H166 H 0.3634 0.3997 0.4377 0.216 Uiso 0.527(6) 1 calc R U P A 1
H167 H 0.4486 0.4460 0.4481 0.216 Uiso 0.527(6) 1 calc R U P A 1
H168 H 0.4331 0.3763 0.4750 0.216 Uiso 0.527(6) 1 calc R U P A 1
C204 C 0.4150(11) 0.3497(12) 0.3838(9) 0.117(6) Uani 0.527(6) 1 d D U P A 1
C220 C 0.5647(13) 0.6920(14) 0.3366(8) 0.112(7) Uani 0.473(6) 1 d D . P A 2
C221 C 0.5635(10) 0.6956(9) 0.3991(7) 0.106(6) Uani 0.473(6) 1 d D . P A 2
H169 H 0.6134 0.7242 0.4277 0.158 Uiso 0.473(6) 1 calc R U P A 2
H170 H 0.5511 0.6460 0.4045 0.158 Uiso 0.473(6) 1 calc R U P A 2
H171 H 0.5252 0.7191 0.4070 0.158 Uiso 0.473(6) 1 calc R U P A 2
N12 N 0.5817(14) 0.7041(12) 0.2959(11) 0.207(12) Uani 0.473(6) 1 d D . P A 2
N13 N 0.5290(12) 0.5256(15) 0.4221(11) 0.214(10) Uani 0.473(6) 1 d D U P A 2
C223 C 0.4678(12) 0.4860(12) 0.4026(11) 0.132(7) Uani 0.473(6) 1 d D U P A 2
C222 C 0.3951(14) 0.4291(14) 0.3735(13) 0.167(9) Uani 0.473(6) 1 d D U P A 2
H172 H 0.3809 0.4222 0.3292 0.250 Uiso 0.473(6) 1 calc R U P A 2
H173 H 0.3560 0.4442 0.3888 0.250 Uiso 0.473(6) 1 calc R U P A 2
H174 H 0.3999 0.3832 0.3832 0.250 Uiso 0.473(6) 1 calc R U P A 2
O3 O 0.4246(12) 0.5514(11) 0.2746(9) 0.083(6) Uani 0.264(3) 1 d D U P A 4
C224 C 0.493(2) 0.6036(19) 0.2830(10) 0.129(11) Uani 0.264(3) 1 d D U P A 4
C228 C 0.596(2) 0.523(2) 0.2176(13) 0.223(18) Uani 0.473(6) 1 d D . P A 2
C229 C 0.5405(11) 0.5205(9) 0.2530(7) 0.108(6) Uani 0.473(6) 1 d D . P A 2
H175 H 0.5254 0.5657 0.2571 0.162 Uiso 0.473(6) 1 calc R U P A 2
H176 H 0.5641 0.5152 0.2936 0.162 Uiso 0.473(6) 1 calc R U P A 2
H177 H 0.4957 0.4786 0.2314 0.162 Uiso 0.473(6) 1 calc R U P A 2
N14 N 0.6349(10) 0.5198(10) 0.1866(8) 0.310(17) Uani 0.473(6) 1 d D U P A 2
C231 C 0.430(2) 0.5105(17) 0.3196(15) 0.185(13) Uani 0.264(3) 1 d D U P A 4
O4 O 0.4519(14) 0.5429(10) 0.2589(6) 0.087(6) Uani 0.264(3) 1 d D U P A 3
C234 C 0.481(3) 0.5016(17) 0.2983(13) 0.201(13) Uani 0.264(3) 1 d D U P A 3
C235 C 0.491(2) 0.6174(12) 0.2847(10) 0.087(8) Uani 0.264(3) 1 d D U P A 3
C236 C 0.5230(17) 0.6184(14) 0.3548(9) 0.251(12) Uani 0.527(6) 1 d D U P A 1
C237 C 0.511(2) 0.5366(17) 0.3673(12) 0.303(15) Uani 0.527(6) 1 d D U P A 1
N15 N -0.0079(13) 0.8804(17) 0.3766(11) 0.442(14) Uani 1 1 d D U . . .
C239 C -0.1379(12) 0.8280(16) 0.3921(16) 0.452(18) Uani 1 1 d D U . . .
H178 H -0.1364 0.7790 0.3961 0.678 Uiso 1 1 calc R U . . .
H179 H -0.1847 0.8243 0.3606 0.678 Uiso 1 1 calc R U . . .
H180 H -0.1365 0.8581 0.4312 0.678 Uiso 1 1 calc R U . . .
C240 C -0.0710(13) 0.862(2) 0.3744(15) 0.485(16) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(7) . ?
C1 C6 1.385(6) . ?
C1 C177 1.471(7) . ?
C2 C3 1.381(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.403(6) . ?
C3 C9 1.457(6) . ?
C4 C5 1.416(6) . ?
C4 C38 1.444(6) . ?
C5 C6 1.390(6) . ?
C5 C36 1.453(6) . ?
C6 H2 0.9500 . ?
C7 C8 1.373(7) . ?
C7 C12 1.397(7) . ?
C7 C85 1.494(7) . ?
C8 C9 1.398(6) . ?
C8 H3 0.9500 . ?
C9 C10 1.408(7) . ?
C10 C11 1.412(6) . ?
C10 C39 1.450(6) . ?
C11 C12 1.397(7) . ?
C11 C17 1.461(7) . ?
C12 H4 0.9500 . ?
C13 C14 1.387(7) . ?
C13 C18 1.390(7) . ?
C13 C94 1.502(7) . ?
C14 C15 1.382(7) . ?
C14 H5 0.9500 . ?
C15 C16 1.412(7) . ?
C15 C23 1.465(6) . ?
C16 C17 1.424(6) . ?
C16 C40 1.447(6) . ?
C17 C18 1.385(7) . ?
C18 H6 0.9500 . ?
C19 C20 1.374(6) . ?
C19 C24 1.397(7) . ?
C19 C103 1.477(7) . ?
C20 C21 1.399(7) . ?
C20 H7 0.9500 . ?
C21 C22 1.416(6) . ?
C21 C26 1.458(6) . ?
C22 C23 1.411(6) . ?
C22 C41 1.441(6) . ?
C23 C24 1.394(7) . ?
C24 H8 0.9500 . ?
C25 C26 1.392(6) . ?
C25 C30 1.409(6) . ?
C25 C42 1.456(6) . ?
C26 C27 1.396(6) . ?
C27 C28 1.385(6) . ?
C27 H9 0.9500 . ?
C28 C29 1.366(6) . ?
C28 C112 1.509(6) . ?
C29 C30 1.403(6) . ?
C29 H10 0.9500 . ?
C30 C32 1.457(6) . ?
C31 C36 1.417(6) . ?
C31 C32 1.421(6) . ?
C31 C37 1.432(6) . ?
C32 C33 1.389(6) . ?
C33 C34 1.382(6) . ?
C33 H11 0.9500 . ?
C34 C35 1.388(6) . ?
C34 C121 1.483(6) . ?
C35 C36 1.388(6) . ?
C35 H12 0.9500 . ?
C37 C42 1.405(6) . ?
C37 C38 1.427(6) . ?
C38 C39 1.411(6) . ?
C39 C40 1.411(7) . ?
C40 C41 1.414(6) . ?
C41 C42 1.409(6) . ?
C43 C44 1.383(6) . ?
C43 C48 1.393(7) . ?
C43 C175 1.476(7) . ?
C44 C45 1.389(7) . ?
C44 H13 0.9500 . ?
C45 C46 1.405(6) . ?
C45 C53 1.462(6) . ?
C46 C47 1.419(6) . ?
C46 C79 1.436(6) . ?
C47 C48 1.385(6) . ?
C47 C75 1.454(6) . ?
C48 H14 0.9500 . ?
C49 C54 1.375(6) . ?
C49 C50 1.384(6) . ?
C49 C130 1.496(6) . ?
C50 C51 1.388(6) . ?
C50 H15 0.9500 . ?
C51 C52 1.426(6) . ?
C51 C59 1.450(6) . ?
C52 C53 1.399(6) . ?
C52 C80 1.431(6) . ?
C53 C54 1.386(6) . ?
C54 H16 0.9500 . ?
C55 C56 1.377(6) . ?
C55 C60 1.386(6) . ?
C55 C139 1.501(6) . ?
C56 C57 1.399(6) . ?
C56 H17 0.9500 . ?
C57 C58 1.405(6) . ?
C57 C65 1.450(6) . ?
C58 C59 1.413(6) . ?
C58 C81 1.448(6) . ?
C59 C60 1.392(6) . ?
C60 H18 0.9500 . ?
C61 C66 1.374(6) . ?
C61 C62 1.389(6) . ?
C61 C148 1.497(6) . ?
C62 C63 1.393(6) . ?
C62 H19 0.9500 . ?
C63 C64 1.415(6) . ?
C63 C71 1.466(6) . ?
C64 C65 1.408(6) . ?
C64 C82 1.439(6) . ?
C65 C66 1.396(6) . ?
C66 H20 0.9500 . ?
C67 C68 1.380(6) . ?
C67 C72 1.394(6) . ?
C67 C157 1.489(6) . ?
C68 C69 1.386(6) . ?
C68 H21 0.9500 . ?
C69 C70 1.419(6) . ?
C69 C77 1.477(6) . ?
C70 C71 1.410(6) . ?
C70 C83 1.432(6) . ?
C71 C72 1.395(6) . ?
C72 H22 0.9500 . ?
C73 C74 1.378(6) . ?
C73 C78 1.387(6) . ?
C73 C166 1.497(6) . ?
C74 C75 1.393(6) . ?
C74 H23 0.9500 . ?
C75 C76 1.411(6) . ?
C76 C77 1.408(6) . ?
C76 C84 1.449(6) . ?
C77 C78 1.399(6) . ?
C78 H24 0.9500 . ?
C79 C84 1.405(6) . ?
C79 C80 1.417(6) . ?
C80 C81 1.398(6) . ?
C81 C82 1.418(6) . ?
C82 C83 1.417(6) . ?
C83 C84 1.411(6) . ?
C85 C90 1.382(8) . ?
C85 C86 1.404(8) . ?
C86 C87 1.397(8) . ?
C86 C91 1.495(9) . ?
C87 C88 1.356(10) . ?
C87 H25 0.9500 . ?
C88 C89 1.368(10) . ?
C88 C92 1.511(8) . ?
C89 C90 1.395(8) . ?
C89 H26 0.9500 . ?
C90 C93 1.524(10) . ?
C91 H27 0.9800 . ?
C91 H28 0.9800 . ?
C91 H29 0.9800 . ?
C92 H30 0.9800 . ?
C92 H31 0.9800 . ?
C92 H32 0.9800 . ?
C93 H33 0.9800 . ?
C93 H34 0.9800 . ?
C93 H35 0.9800 . ?
C94 C99 1.376(10) . ?
C94 C95 1.382(8) . ?
C95 C96 1.390(7) . ?
C95 C100 1.490(9) . ?
C96 C97 1.347(10) . ?
C96 H36 0.9500 . ?
C97 C98 1.359(11) . ?
C97 C101 1.536(9) . ?
C98 C99 1.394(10) . ?
C98 H37 0.9500 . ?
C99 C102 1.492(12) . ?
C100 H38 0.9800 . ?
C100 H39 0.9800 . ?
C100 H40 0.9800 . ?
C101 H41 0.9800 . ?
C101 H42 0.9800 . ?
C101 H43 0.9800 . ?
C102 H44 0.9800 . ?
C102 H45 0.9800 . ?
C102 H46 0.9800 . ?
C103 C104 1.382(7) . ?
C103 C108 1.401(8) . ?
C104 C105 1.387(8) . ?
C104 C109 1.501(8) . ?
C105 C106 1.369(8) . ?
C105 H47 0.9500 . ?
C106 C107 1.376(8) . ?
C106 C110 1.525(8) . ?
C107 C108 1.381(7) . ?
C107 H48 0.9500 . ?
C108 C111 1.506(8) . ?
C109 H49 0.9800 . ?
C109 H50 0.9800 . ?
C109 H51 0.9800 . ?
C110 H52 0.9800 . ?
C110 H53 0.9800 . ?
C110 H54 0.9800 . ?
C111 H55 0.9800 . ?
C111 H56 0.9800 . ?
C111 H57 0.9800 . ?
C112 C113 1.385(7) . ?
C112 C117 1.397(8) . ?
C113 C114 1.409(11) . ?
C113 C118 1.492(10) . ?
C114 C115 1.350(14) . ?
C114 H58 0.9500 . ?
C115 C116 1.338(14) . ?
C115 C119 1.539(11) . ?
C116 C117 1.379(8) . ?
C116 H59 0.9500 . ?
C117 C120 1.485(9) . ?
C118 H60 0.9800 . ?
C118 H61 0.9800 . ?
C118 H62 0.9800 . ?
C119 H63 0.9800 . ?
C119 H64 0.9800 . ?
C119 H65 0.9800 . ?
C120 H66 0.9800 . ?
C120 H67 0.9800 . ?
C120 H68 0.9800 . ?
C121 C126 1.388(7) . ?
C121 C122 1.390(7) . ?
C122 C123 1.384(7) . ?
C122 C127 1.497(8) . ?
C123 C124 1.376(7) . ?
C123 H69 0.9500 . ?
C124 C125 1.369(7) . ?
C124 C128 1.509(7) . ?
C125 C126 1.392(7) . ?
C125 H70 0.9500 . ?
C126 C129 1.500(8) . ?
C127 H71 0.9800 . ?
C127 H72 0.9800 . ?
C127 H73 0.9800 . ?
C128 H74 0.9800 . ?
C128 H75 0.9800 . ?
C128 H76 0.9800 . ?
C129 H77 0.9800 . ?
C129 H78 0.9800 . ?
C129 H79 0.9800 . ?
C130 C135 1.365(7) . ?
C130 C131 1.385(7) . ?
C131 C132 1.393(6) . ?
C131 C136 1.502(8) . ?
C132 C133 1.373(7) . ?
C132 H80 0.9500 . ?
C133 C134 1.384(7) . ?
C133 C137 1.501(7) . ?
C134 C135 1.387(7) . ?
C134 H81 0.9500 . ?
C135 C138 1.512(8) . ?
C136 H82 0.9800 . ?
C136 H83 0.9800 . ?
C136 H84 0.9800 . ?
C137 H85 0.9800 . ?
C137 H86 0.9800 . ?
C137 H87 0.9800 . ?
C138 H88 0.9800 . ?
C138 H89 0.9800 . ?
C138 H90 0.9800 . ?
C139 C144 1.379(7) . ?
C139 C140 1.409(7) . ?
C140 C141 1.380(7) . ?
C140 C145 1.498(8) . ?
C141 C142 1.358(9) . ?
C141 H91 0.9500 . ?
C142 C143 1.388(10) . ?
C142 C146 1.548(8) . ?
C143 C144 1.400(7) . ?
C143 H92 0.9500 . ?
C144 C147 1.497(8) . ?
C145 H93 0.9800 . ?
C145 H94 0.9800 . ?
C145 H95 0.9800 . ?
C146 H96 0.9800 . ?
C146 H97 0.9800 . ?
C146 H98 0.9800 . ?
C147 H99 0.9800 . ?
C147 H100 0.9800 . ?
C147 H101 0.9800 . ?
C148 C149 1.382(7) . ?
C148 C153 1.386(7) . ?
C149 C150 1.413(7) . ?
C149 C154 1.508(8) . ?
C150 C151 1.368(8) . ?
C150 H102 0.9500 . ?
C151 C152 1.365(8) . ?
C151 C155 1.514(7) . ?
C152 C153 1.398(7) . ?
C152 H103 0.9500 . ?
C153 C156 1.500(7) . ?
C154 H104 0.9800 . ?
C154 H105 0.9800 . ?
C154 H106 0.9800 . ?
C155 H107 0.9800 . ?
C155 H108 0.9800 . ?
C155 H109 0.9800 . ?
C156 H110 0.9800 . ?
C156 H111 0.9800 . ?
C156 H112 0.9800 . ?
C157 C158 1.391(7) . ?
C157 C162 1.396(7) . ?
C158 C159 1.394(6) . ?
C158 C163 1.509(7) . ?
C159 C160 1.379(7) . ?
C159 H113 0.9500 . ?
C160 C161 1.371(7) . ?
C160 C164 1.505(7) . ?
C161 C162 1.381(6) . ?
C161 H114 0.9500 . ?
C162 C165 1.499(7) . ?
C163 H115 0.9800 . ?
C163 H116 0.9800 . ?
C163 H117 0.9800 . ?
C164 H118 0.9800 . ?
C164 H119 0.9800 . ?
C164 H120 0.9800 . ?
C165 H121 0.9800 . ?
C165 H122 0.9800 . ?
C165 H123 0.9800 . ?
C166 C171 1.390(7) . ?
C166 C167 1.396(7) . ?
C167 C168 1.382(6) . ?
C167 C172 1.513(7) . ?
C168 C169 1.382(7) . ?
C168 H124 0.9500 . ?
C169 C170 1.372(7) . ?
C169 C173 1.510(6) . ?
C170 C171 1.397(6) . ?
C170 H125 0.9500 . ?
C171 C174 1.513(7) . ?
C172 H126 0.9800 . ?
C172 H127 0.9800 . ?
C172 H128 0.9800 . ?
C173 H129 0.9800 . ?
C173 H130 0.9800 . ?
C173 H131 0.9800 . ?
C174 H132 0.9800 . ?
C174 H133 0.9800 . ?
C174 H134 0.9800 . ?
C175 C177 1.342(7) . ?
C175 C176 1.448(8) . ?
C176 N1 1.135(7) . ?
C177 C178 1.443(7) . ?
C178 N2 1.154(7) . ?
C179 C180 1.500(14) . ?
C179 H135 0.9800 . ?
C179 H136 0.9800 . ?
C179 H137 0.9800 . ?
C180 N3 1.146(13) . ?
C181 O1 1.426(7) . ?
C181 C182 1.524(10) . ?
C181 H138 0.9900 . ?
C181 H139 0.9900 . ?
C182 C183 1.503(8) . ?
C182 H140 0.9900 . ?
C182 H141 0.9900 . ?
C183 C184 1.491(8) . ?
C183 H142 0.9900 . ?
C183 H143 0.9900 . ?
C184 O1 1.417(6) . ?
C184 H144 0.9900 . ?
C184 H145 0.9900 . ?
N4 C189 1.188(9) . ?
N5 C190 1.112(9) . ?
C189 C192 1.455(12) . ?
C190 C191 1.460(12) . ?
C191 H160 0.9800 . ?
C191 H161 0.9800 . ?
C191 H162 0.9800 . ?
C192 H163 0.9800 . ?
C192 H164 0.9800 . ?
C192 H165 0.9800 . ?
C193 N6 1.109(9) . ?
C193 C194 1.510(12) . ?
C194 H157 0.9800 . ?
C194 H158 0.9800 . ?
C194 H159 0.9800 . ?
N8 C197 1.123(14) . ?
C197 C198 1.463(14) . ?
C198 H146 0.9800 . ?
C198 H147 0.9800 . ?
C198 H148 0.9800 . ?
C201 C199 1.426(13) . ?
C201 O2 1.463(14) . ?
C201 H149 0.9900 . ?
C201 H150 0.9900 . ?
C199 C200 1.45(2) . ?
C199 H151 0.9900 . ?
C199 H152 0.9900 . ?
C200 C202 1.35(4) . ?
C200 H153 0.9900 . ?
C200 H154 0.9900 . ?
O2 C202 1.37(2) . ?
C202 H155 0.9900 . ?
C202 H156 0.9900 . ?
N9 C204 1.161(15) . ?
C203 C204 1.471(16) . ?
C203 H166 0.9800 . ?
C203 H167 0.9800 . ?
C203 H168 0.9800 . ?
C220 N12 1.131(17) . ?
C220 C221 1.458(15) . ?
C221 H169 0.9800 . ?
C221 H170 0.9800 . ?
C221 H171 0.9800 . ?
N13 C223 1.164(18) . ?
C223 C222 1.466(17) . ?
C222 H172 0.9800 . ?
C222 H173 0.9800 . ?
C222 H174 0.9800 . ?
O3 C224 1.40(2) . ?
O3 C231 1.432(19) . ?
C228 N14 1.164(10) . ?
C228 C229 1.497(17) . ?
C229 H175 0.9800 . ?
C229 H176 0.9800 . ?
C229 H177 0.9800 . ?
O4 C235 1.405(18) . ?
O4 C234 1.42(2) . ?
C236 C237 1.647(18) . ?
N15 C240 1.159(10) . ?
C239 C240 1.493(10) . ?
C239 H178 0.9800 . ?
C239 H179 0.9800 . ?
C239 H180 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.2(4) . . ?
C2 C1 C177 120.2(4) . . ?
C6 C1 C177 120.5(4) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H1 119.2 . . ?
C3 C2 H1 119.2 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 C9 121.2(4) . . ?
C4 C3 C9 119.6(4) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 C38 120.6(4) . . ?
C5 C4 C38 119.6(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C36 121.1(4) . . ?
C4 C5 C36 120.3(4) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H2 119.3 . . ?
C5 C6 H2 119.3 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 C85 122.6(5) . . ?
C12 C7 C85 119.0(4) . . ?
C7 C8 C9 122.0(5) . . ?
C7 C8 H3 119.0 . . ?
C9 C8 H3 119.0 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 C3 121.1(4) . . ?
C10 C9 C3 119.7(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 C39 120.3(4) . . ?
C11 C10 C39 120.4(4) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 C17 121.3(4) . . ?
C10 C11 C17 119.7(4) . . ?
C11 C12 C7 121.5(4) . . ?
C11 C12 H4 119.2 . . ?
C7 C12 H4 119.2 . . ?
C14 C13 C18 117.7(5) . . ?
C14 C13 C94 121.8(5) . . ?
C18 C13 C94 120.5(5) . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 H5 118.7 . . ?
C13 C14 H5 118.7 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 C23 121.9(4) . . ?
C16 C15 C23 118.9(4) . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 C40 120.6(4) . . ?
C17 C16 C40 120.3(4) . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 C11 121.7(4) . . ?
C16 C17 C11 119.4(4) . . ?
C17 C18 C13 122.5(5) . . ?
C17 C18 H6 118.8 . . ?
C13 C18 H6 118.8 . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 C103 121.3(4) . . ?
C24 C19 C103 120.0(4) . . ?
C19 C20 C21 122.1(4) . . ?
C19 C20 H7 119.0 . . ?
C21 C20 H7 119.0 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C26 121.2(4) . . ?
C22 C21 C26 119.9(4) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 C41 120.5(4) . . ?
C21 C22 C41 119.7(4) . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 C15 121.0(4) . . ?
C22 C23 C15 120.1(4) . . ?
C23 C24 C19 121.8(4) . . ?
C23 C24 H8 119.1 . . ?
C19 C24 H8 119.1 . . ?
C26 C25 C30 120.1(4) . . ?
C26 C25 C42 120.2(4) . . ?
C30 C25 C42 119.8(4) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 C21 120.0(4) . . ?
C27 C26 C21 121.2(4) . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H9 119.2 . . ?
C26 C27 H9 119.2 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 C112 121.1(4) . . ?
C27 C28 C112 119.8(4) . . ?
C28 C29 C30 121.6(4) . . ?
C28 C29 H10 119.2 . . ?
C30 C29 H10 119.2 . . ?
C29 C30 C25 118.7(4) . . ?
C29 C30 C32 120.8(4) . . ?
C25 C30 C32 120.5(4) . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 C37 120.6(4) . . ?
C32 C31 C37 120.7(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 C30 121.8(4) . . ?
C31 C32 C30 118.6(4) . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H11 119.1 . . ?
C32 C33 H11 119.1 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 C121 122.8(4) . . ?
C35 C34 C121 118.7(4) . . ?
C36 C35 C34 122.3(4) . . ?
C36 C35 H12 118.9 . . ?
C34 C35 H12 118.9 . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C5 121.5(4) . . ?
C31 C36 C5 119.4(4) . . ?
C42 C37 C38 119.5(4) . . ?
C42 C37 C31 120.6(4) . . ?
C38 C37 C31 119.9(4) . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 C4 120.0(4) . . ?
C37 C38 C4 120.1(4) . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 C10 120.1(4) . . ?
C38 C39 C10 119.7(4) . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 C16 120.0(4) . . ?
C41 C40 C16 120.3(4) . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 C22 120.2(4) . . ?
C40 C41 C22 119.6(4) . . ?
C37 C42 C41 120.4(4) . . ?
C37 C42 C25 119.6(4) . . ?
C41 C42 C25 119.9(4) . . ?
C44 C43 C48 119.1(4) . . ?
C44 C43 C175 120.0(4) . . ?
C48 C43 C175 120.9(4) . . ?
C43 C44 C45 121.4(4) . . ?
C43 C44 H13 119.3 . . ?
C45 C44 H13 119.3 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 C53 120.7(4) . . ?
C46 C45 C53 119.9(4) . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 C79 119.9(4) . . ?
C47 C46 C79 120.6(4) . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 C75 121.7(4) . . ?
C46 C47 C75 119.2(4) . . ?
C47 C48 C43 121.3(4) . . ?
C47 C48 H14 119.4 . . ?
C43 C48 H14 119.4 . . ?
C54 C49 C50 119.0(4) . . ?
C54 C49 C130 118.4(4) . . ?
C50 C49 C130 122.3(4) . . ?
C49 C50 C51 121.3(4) . . ?
C49 C50 H15 119.4 . . ?
C51 C50 H15 119.4 . . ?
C50 C51 C52 119.2(4) . . ?
C50 C51 C59 121.7(4) . . ?
C52 C51 C59 119.1(4) . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 C80 120.6(4) . . ?
C51 C52 C80 120.3(4) . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 C45 121.1(4) . . ?
C52 C53 C45 119.4(4) . . ?
C49 C54 C53 122.1(4) . . ?
C49 C54 H16 119.0 . . ?
C53 C54 H16 119.0 . . ?
C56 C55 C60 118.2(4) . . ?
C56 C55 C139 120.0(4) . . ?
C60 C55 C139 121.8(4) . . ?
C55 C56 C57 121.5(4) . . ?
C55 C56 H17 119.2 . . ?
C57 C56 H17 119.2 . . ?
C56 C57 C58 119.1(4) . . ?
C56 C57 C65 121.4(4) . . ?
C58 C57 C65 119.5(4) . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 C81 120.4(4) . . ?
C59 C58 C81 119.6(4) . . ?
C60 C59 C58 117.7(4) . . ?
C60 C59 C51 122.5(4) . . ?
C58 C59 C51 119.8(4) . . ?
C55 C60 C59 122.9(4) . . ?
C55 C60 H18 118.5 . . ?
C59 C60 H18 118.5 . . ?
C66 C61 C62 118.8(4) . . ?
C66 C61 C148 118.6(4) . . ?
C62 C61 C148 122.6(4) . . ?
C61 C62 C63 121.7(4) . . ?
C61 C62 H19 119.2 . . ?
C63 C62 H19 119.2 . . ?
C62 C63 C64 118.8(4) . . ?
C62 C63 C71 122.3(4) . . ?
C64 C63 C71 118.9(4) . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 C82 120.1(4) . . ?
C63 C64 C82 120.4(4) . . ?
C66 C65 C64 118.8(4) . . ?
C66 C65 C57 121.5(4) . . ?
C64 C65 C57 119.7(4) . . ?
C61 C66 C65 122.0(4) . . ?
C61 C66 H20 119.0 . . ?
C65 C66 H20 119.0 . . ?
C68 C67 C72 118.5(4) . . ?
C68 C67 C157 121.9(4) . . ?
C72 C67 C157 119.5(4) . . ?
C67 C68 C69 121.8(4) . . ?
C67 C68 H21 119.1 . . ?
C69 C68 H21 119.1 . . ?
C68 C69 C70 119.6(4) . . ?
C68 C69 C77 121.3(4) . . ?
C70 C69 C77 119.0(4) . . ?
C71 C70 C69 119.0(4) . . ?
C71 C70 C83 121.0(4) . . ?
C69 C70 C83 120.0(4) . . ?
C72 C71 C70 119.2(4) . . ?
C72 C71 C63 121.1(4) . . ?
C70 C71 C63 119.7(4) . . ?
C67 C72 C71 121.8(4) . . ?
C67 C72 H22 119.1 . . ?
C71 C72 H22 119.1 . . ?
C74 C73 C78 118.7(4) . . ?
C74 C73 C166 120.9(4) . . ?
C78 C73 C166 120.4(4) . . ?
C73 C74 C75 122.0(4) . . ?
C73 C74 H23 119.0 . . ?
C75 C74 H23 119.0 . . ?
C74 C75 C76 118.9(4) . . ?
C74 C75 C47 121.5(4) . . ?
C76 C75 C47 119.6(4) . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 C84 119.7(4) . . ?
C75 C76 C84 120.6(4) . . ?
C78 C77 C76 118.9(4) . . ?
C78 C77 C69 121.1(4) . . ?
C76 C77 C69 120.0(4) . . ?
C73 C78 C77 121.6(4) . . ?
C73 C78 H24 119.2 . . ?
C77 C78 H24 119.2 . . ?
C84 C79 C80 119.7(4) . . ?
C84 C79 C46 120.3(4) . . ?
C80 C79 C46 120.0(4) . . ?
C81 C80 C79 120.0(4) . . ?
C81 C80 C52 120.0(4) . . ?
C79 C80 C52 119.9(4) . . ?
C80 C81 C82 120.4(4) . . ?
C80 C81 C58 120.4(4) . . ?
C82 C81 C58 119.1(4) . . ?
C83 C82 C81 119.5(4) . . ?
C83 C82 C64 120.4(4) . . ?
C81 C82 C64 120.0(4) . . ?
C84 C83 C82 119.6(4) . . ?
C84 C83 C70 121.0(4) . . ?
C82 C83 C70 119.4(4) . . ?
C79 C84 C83 120.6(4) . . ?
C79 C84 C76 119.5(4) . . ?
C83 C84 C76 119.9(4) . . ?
C90 C85 C86 119.2(5) . . ?
C90 C85 C7 122.3(5) . . ?
C86 C85 C7 118.5(5) . . ?
C87 C86 C85 118.8(6) . . ?
C87 C86 C91 119.3(6) . . ?
C85 C86 C91 121.8(5) . . ?
C88 C87 C86 122.4(7) . . ?
C88 C87 H25 118.8 . . ?
C86 C87 H25 118.8 . . ?
C87 C88 C89 117.8(6) . . ?
C87 C88 C92 122.3(8) . . ?
C89 C88 C92 119.9(8) . . ?
C88 C89 C90 122.7(7) . . ?
C88 C89 H26 118.7 . . ?
C90 C89 H26 118.7 . . ?
C85 C90 C89 119.0(7) . . ?
C85 C90 C93 121.4(5) . . ?
C89 C90 C93 119.6(6) . . ?
C86 C91 H27 109.5 . . ?
C86 C91 H28 109.5 . . ?
H27 C91 H28 109.5 . . ?
C86 C91 H29 109.5 . . ?
H27 C91 H29 109.5 . . ?
H28 C91 H29 109.5 . . ?
C88 C92 H30 109.5 . . ?
C88 C92 H31 109.5 . . ?
H30 C92 H31 109.5 . . ?
C88 C92 H32 109.5 . . ?
H30 C92 H32 109.5 . . ?
H31 C92 H32 109.5 . . ?
C90 C93 H33 109.5 . . ?
C90 C93 H34 109.5 . . ?
H33 C93 H34 109.5 . . ?
C90 C93 H35 109.5 . . ?
H33 C93 H35 109.5 . . ?
H34 C93 H35 109.5 . . ?
C99 C94 C95 119.2(6) . . ?
C99 C94 C13 119.8(6) . . ?
C95 C94 C13 121.0(5) . . ?
C94 C95 C96 119.6(6) . . ?
C94 C95 C100 121.2(5) . . ?
C96 C95 C100 119.2(6) . . ?
C97 C96 C95 121.3(6) . . ?
C97 C96 H36 119.3 . . ?
C95 C96 H36 119.3 . . ?
C96 C97 C98 119.2(6) . . ?
C96 C97 C101 119.7(7) . . ?
C98 C97 C101 121.2(8) . . ?
C97 C98 C99 121.4(8) . . ?
C97 C98 H37 119.3 . . ?
C99 C98 H37 119.3 . . ?
C94 C99 C98 119.2(8) . . ?
C94 C99 C102 121.5(7) . . ?
C98 C99 C102 119.1(8) . . ?
C95 C100 H38 109.5 . . ?
C95 C100 H39 109.5 . . ?
H38 C100 H39 109.5 . . ?
C95 C100 H40 109.5 . . ?
H38 C100 H40 109.5 . . ?
H39 C100 H40 109.5 . . ?
C97 C101 H41 109.5 . . ?
C97 C101 H42 109.5 . . ?
H41 C101 H42 109.5 . . ?
C97 C101 H43 109.5 . . ?
H41 C101 H43 109.5 . . ?
H42 C101 H43 109.5 . . ?
C99 C102 H44 109.5 . . ?
C99 C102 H45 109.5 . . ?
H44 C102 H45 109.5 . . ?
C99 C102 H46 109.5 . . ?
H44 C102 H46 109.5 . . ?
H45 C102 H46 109.5 . . ?
C104 C103 C108 120.1(5) . . ?
C104 C103 C19 121.5(5) . . ?
C108 C103 C19 118.3(5) . . ?
C103 C104 C105 119.0(6) . . ?
C103 C104 C109 121.6(5) . . ?
C105 C104 C109 119.4(5) . . ?
C106 C105 C104 121.5(6) . . ?
C106 C105 H47 119.3 . . ?
C104 C105 H47 119.3 . . ?
C105 C106 C107 119.2(5) . . ?
C105 C106 C110 120.7(6) . . ?
C107 C106 C110 120.1(6) . . ?
C106 C107 C108 121.1(6) . . ?
C106 C107 H48 119.4 . . ?
C108 C107 H48 119.4 . . ?
C107 C108 C103 119.0(5) . . ?
C107 C108 C111 119.2(6) . . ?
C103 C108 C111 121.8(5) . . ?
C104 C109 H49 109.5 . . ?
C104 C109 H50 109.5 . . ?
H49 C109 H50 109.5 . . ?
C104 C109 H51 109.5 . . ?
H49 C109 H51 109.5 . . ?
H50 C109 H51 109.5 . . ?
C106 C110 H52 109.5 . . ?
C106 C110 H53 109.5 . . ?
H52 C110 H53 109.5 . . ?
C106 C110 H54 109.5 . . ?
H52 C110 H54 109.5 . . ?
H53 C110 H54 109.5 . . ?
C108 C111 H55 109.5 . . ?
C108 C111 H56 109.5 . . ?
H55 C111 H56 109.5 . . ?
C108 C111 H57 109.5 . . ?
H55 C111 H57 109.5 . . ?
H56 C111 H57 109.5 . . ?
C113 C112 C117 119.5(5) . . ?
C113 C112 C28 120.4(6) . . ?
C117 C112 C28 120.1(4) . . ?
C112 C113 C114 118.2(8) . . ?
C112 C113 C118 120.5(6) . . ?
C114 C113 C118 121.2(7) . . ?
C115 C114 C113 122.2(8) . . ?
C115 C114 H58 118.9 . . ?
C113 C114 H58 118.9 . . ?
C116 C115 C114 118.1(8) . . ?
C116 C115 C119 121.4(13) . . ?
C114 C115 C119 120.5(12) . . ?
C115 C116 C117 123.7(9) . . ?
C115 C116 H59 118.2 . . ?
C117 C116 H59 118.2 . . ?
C116 C117 C112 118.2(7) . . ?
C116 C117 C120 120.7(7) . . ?
C112 C117 C120 121.1(5) . . ?
C113 C118 H60 109.5 . . ?
C113 C118 H61 109.5 . . ?
H60 C118 H61 109.5 . . ?
C113 C118 H62 109.5 . . ?
H60 C118 H62 109.5 . . ?
H61 C118 H62 109.5 . . ?
C115 C119 H63 109.5 . . ?
C115 C119 H64 109.5 . . ?
H63 C119 H64 109.5 . . ?
C115 C119 H65 109.5 . . ?
H63 C119 H65 109.5 . . ?
H64 C119 H65 109.5 . . ?
C117 C120 H66 109.5 . . ?
C117 C120 H67 109.5 . . ?
H66 C120 H67 109.5 . . ?
C117 C120 H68 109.5 . . ?
H66 C120 H68 109.5 . . ?
H67 C120 H68 109.5 . . ?
C126 C121 C122 120.1(4) . . ?
C126 C121 C34 120.6(5) . . ?
C122 C121 C34 119.2(5) . . ?
C123 C122 C121 119.4(5) . . ?
C123 C122 C127 120.1(5) . . ?
C121 C122 C127 120.5(5) . . ?
C124 C123 C122 121.3(5) . . ?
C124 C123 H69 119.3 . . ?
C122 C123 H69 119.3 . . ?
C125 C124 C123 118.7(5) . . ?
C125 C124 C128 121.8(5) . . ?
C123 C124 C128 119.4(5) . . ?
C124 C125 C126 121.8(5) . . ?
C124 C125 H70 119.1 . . ?
C126 C125 H70 119.1 . . ?
C121 C126 C125 118.7(5) . . ?
C121 C126 C129 121.8(4) . . ?
C125 C126 C129 119.5(5) . . ?
C122 C127 H71 109.5 . . ?
C122 C127 H72 109.5 . . ?
H71 C127 H72 109.5 . . ?
C122 C127 H73 109.5 . . ?
H71 C127 H73 109.5 . . ?
H72 C127 H73 109.5 . . ?
C124 C128 H74 109.5 . . ?
C124 C128 H75 109.5 . . ?
H74 C128 H75 109.5 . . ?
C124 C128 H76 109.5 . . ?
H74 C128 H76 109.5 . . ?
H75 C128 H76 109.5 . . ?
C126 C129 H77 109.5 . . ?
C126 C129 H78 109.5 . . ?
H77 C129 H78 109.5 . . ?
C126 C129 H79 109.5 . . ?
H77 C129 H79 109.5 . . ?
H78 C129 H79 109.5 . . ?
C135 C130 C131 120.7(4) . . ?
C135 C130 C49 120.7(4) . . ?
C131 C130 C49 118.4(4) . . ?
C130 C131 C132 119.1(5) . . ?
C130 C131 C136 122.0(4) . . ?
C132 C131 C136 118.9(5) . . ?
C133 C132 C131 121.4(5) . . ?
C133 C132 H80 119.3 . . ?
C131 C132 H80 119.3 . . ?
C132 C133 C134 117.7(4) . . ?
C132 C133 C137 120.1(5) . . ?
C134 C133 C137 122.2(5) . . ?
C133 C134 C135 122.2(5) . . ?
C133 C134 H81 118.9 . . ?
C135 C134 H81 118.9 . . ?
C130 C135 C134 118.8(5) . . ?
C130 C135 C138 121.5(4) . . ?
C134 C135 C138 119.7(5) . . ?
C131 C136 H82 109.5 . . ?
C131 C136 H83 109.5 . . ?
H82 C136 H83 109.5 . . ?
C131 C136 H84 109.5 . . ?
H82 C136 H84 109.5 . . ?
H83 C136 H84 109.5 . . ?
C133 C137 H85 109.5 . . ?
C133 C137 H86 109.5 . . ?
H85 C137 H86 109.5 . . ?
C133 C137 H87 109.5 . . ?
H85 C137 H87 109.5 . . ?
H86 C137 H87 109.5 . . ?
C135 C138 H88 109.5 . . ?
C135 C138 H89 109.5 . . ?
H88 C138 H89 109.5 . . ?
C135 C138 H90 109.5 . . ?
H88 C138 H90 109.5 . . ?
H89 C138 H90 109.5 . . ?
C144 C139 C140 120.6(5) . . ?
C144 C139 C55 121.1(5) . . ?
C140 C139 C55 118.2(4) . . ?
C141 C140 C139 118.3(5) . . ?
C141 C140 C145 120.1(5) . . ?
C139 C140 C145 121.6(4) . . ?
C142 C141 C140 122.6(6) . . ?
C142 C141 H91 118.7 . . ?
C140 C141 H91 118.7 . . ?
C141 C142 C143 118.4(5) . . ?
C141 C142 C146 120.2(7) . . ?
C143 C142 C146 121.3(7) . . ?
C142 C143 C144 121.4(6) . . ?
C142 C143 H92 119.3 . . ?
C144 C143 H92 119.3 . . ?
C139 C144 C143 118.5(6) . . ?
C139 C144 C147 121.9(5) . . ?
C143 C144 C147 119.6(5) . . ?
C140 C145 H93 109.5 . . ?
C140 C145 H94 109.5 . . ?
H93 C145 H94 109.5 . . ?
C140 C145 H95 109.5 . . ?
H93 C145 H95 109.5 . . ?
H94 C145 H95 109.5 . . ?
C142 C146 H96 109.5 . . ?
C142 C146 H97 109.5 . . ?
H96 C146 H97 109.5 . . ?
C142 C146 H98 109.5 . . ?
H96 C146 H98 109.5 . . ?
H97 C146 H98 109.5 . . ?
C144 C147 H99 109.5 . . ?
C144 C147 H100 109.5 . . ?
H99 C147 H100 109.5 . . ?
C144 C147 H101 109.5 . . ?
H99 C147 H101 109.5 . . ?
H100 C147 H101 109.5 . . ?
C149 C148 C153 121.0(4) . . ?
C149 C148 C61 119.6(4) . . ?
C153 C148 C61 119.4(4) . . ?
C148 C149 C150 117.9(5) . . ?
C148 C149 C154 122.5(4) . . ?
C150 C149 C154 119.6(5) . . ?
C151 C150 C149 122.5(6) . . ?
C151 C150 H102 118.7 . . ?
C149 C150 H102 118.7 . . ?
C152 C151 C150 117.5(5) . . ?
C152 C151 C155 121.1(6) . . ?
C150 C151 C155 121.4(6) . . ?
C151 C152 C153 123.0(5) . . ?
C151 C152 H103 118.5 . . ?
C153 C152 H103 118.5 . . ?
C148 C153 C152 118.1(5) . . ?
C148 C153 C156 122.7(4) . . ?
C152 C153 C156 119.1(5) . . ?
C149 C154 H104 109.5 . . ?
C149 C154 H105 109.5 . . ?
H104 C154 H105 109.5 . . ?
C149 C154 H106 109.5 . . ?
H104 C154 H106 109.5 . . ?
H105 C154 H106 109.5 . . ?
C151 C155 H107 109.5 . . ?
C151 C155 H108 109.5 . . ?
H107 C155 H108 109.5 . . ?
C151 C155 H109 109.5 . . ?
H107 C155 H109 109.5 . . ?
H108 C155 H109 109.5 . . ?
C153 C156 H110 109.5 . . ?
C153 C156 H111 109.5 . . ?
H110 C156 H111 109.5 . . ?
C153 C156 H112 109.5 . . ?
H110 C156 H112 109.5 . . ?
H111 C156 H112 109.5 . . ?
C158 C157 C162 119.5(4) . . ?
C158 C157 C67 120.9(4) . . ?
C162 C157 C67 119.6(4) . . ?
C157 C158 C159 119.1(5) . . ?
C157 C158 C163 121.4(4) . . ?
C159 C158 C163 119.6(5) . . ?
C160 C159 C158 122.1(5) . . ?
C160 C159 H113 119.0 . . ?
C158 C159 H113 119.0 . . ?
C161 C160 C159 117.4(4) . . ?
C161 C160 C164 122.0(5) . . ?
C159 C160 C164 120.6(5) . . ?
C160 C161 C162 123.0(5) . . ?
C160 C161 H114 118.5 . . ?
C162 C161 H114 118.5 . . ?
C161 C162 C157 118.9(5) . . ?
C161 C162 C165 119.0(4) . . ?
C157 C162 C165 122.1(4) . . ?
C158 C163 H115 109.5 . . ?
C158 C163 H116 109.5 . . ?
H115 C163 H116 109.5 . . ?
C158 C163 H117 109.5 . . ?
H115 C163 H117 109.5 . . ?
H116 C163 H117 109.5 . . ?
C160 C164 H118 109.5 . . ?
C160 C164 H119 109.5 . . ?
H118 C164 H119 109.5 . . ?
C160 C164 H120 109.5 . . ?
H118 C164 H120 109.5 . . ?
H119 C164 H120 109.5 . . ?
C162 C165 H121 109.5 . . ?
C162 C165 H122 109.5 . . ?
H121 C165 H122 109.5 . . ?
C162 C165 H123 109.5 . . ?
H121 C165 H123 109.5 . . ?
H122 C165 H123 109.5 . . ?
C171 C166 C167 120.0(4) . . ?
C171 C166 C73 120.4(5) . . ?
C167 C166 C73 119.6(4) . . ?
C168 C167 C166 119.0(5) . . ?
C168 C167 C172 119.9(5) . . ?
C166 C167 C172 121.2(4) . . ?
C167 C168 C169 122.2(5) . . ?
C167 C168 H124 118.9 . . ?
C169 C168 H124 118.9 . . ?
C170 C169 C168 117.9(4) . . ?
C170 C169 C173 120.7(5) . . ?
C168 C169 C173 121.4(5) . . ?
C169 C170 C171 122.1(5) . . ?
C169 C170 H125 119.0 . . ?
C171 C170 H125 119.0 . . ?
C166 C171 C170 118.8(5) . . ?
C166 C171 C174 121.7(4) . . ?
C170 C171 C174 119.5(5) . . ?
C167 C172 H126 109.5 . . ?
C167 C172 H127 109.5 . . ?
H126 C172 H127 109.5 . . ?
C167 C172 H128 109.5 . . ?
H126 C172 H128 109.5 . . ?
H127 C172 H128 109.5 . . ?
C169 C173 H129 109.5 . . ?
C169 C173 H130 109.5 . . ?
H129 C173 H130 109.5 . . ?
C169 C173 H131 109.5 . . ?
H129 C173 H131 109.5 . . ?
H130 C173 H131 109.5 . . ?
C171 C174 H132 109.5 . . ?
C171 C174 H133 109.5 . . ?
H132 C174 H133 109.5 . . ?
C171 C174 H134 109.5 . . ?
H132 C174 H134 109.5 . . ?
H133 C174 H134 109.5 . . ?
C177 C175 C176 118.5(5) . . ?
C177 C175 C43 125.7(4) . . ?
C176 C175 C43 115.8(4) . . ?
N1 C176 C175 176.6(7) . . ?
C175 C177 C178 119.2(5) . . ?
C175 C177 C1 124.7(4) . . ?
C178 C177 C1 116.2(4) . . ?
N2 C178 C177 178.0(7) . . ?
C180 C179 H135 109.5 . . ?
C180 C179 H136 109.5 . . ?
H135 C179 H136 109.5 . . ?
C180 C179 H137 109.5 . . ?
H135 C179 H137 109.5 . . ?
H136 C179 H137 109.5 . . ?
N3 C180 C179 176.6(15) . . ?
O1 C181 C182 105.2(5) . . ?
O1 C181 H138 110.7 . . ?
C182 C181 H138 110.7 . . ?
O1 C181 H139 110.7 . . ?
C182 C181 H139 110.7 . . ?
H138 C181 H139 108.8 . . ?
C183 C182 C181 102.8(5) . . ?
C183 C182 H140 111.2 . . ?
C181 C182 H140 111.2 . . ?
C183 C182 H141 111.2 . . ?
C181 C182 H141 111.2 . . ?
H140 C182 H141 109.1 . . ?
C184 C183 C182 104.9(5) . . ?
C184 C183 H142 110.8 . . ?
C182 C183 H142 110.8 . . ?
C184 C183 H143 110.8 . . ?
C182 C183 H143 110.8 . . ?
H142 C183 H143 108.9 . . ?
O1 C184 C183 105.7(5) . . ?
O1 C184 H144 110.6 . . ?
C183 C184 H144 110.6 . . ?
O1 C184 H145 110.6 . . ?
C183 C184 H145 110.6 . . ?
H144 C184 H145 108.7 . . ?
C184 O1 C181 102.9(5) . . ?
N4 C189 C192 158.7(10) . . ?
N5 C190 C191 172.6(12) . . ?
C190 C191 H160 109.5 . . ?
C190 C191 H161 109.5 . . ?
H160 C191 H161 109.5 . . ?
C190 C191 H162 109.5 . . ?
H160 C191 H162 109.5 . . ?
H161 C191 H162 109.5 . . ?
C189 C192 H163 109.5 . . ?
C189 C192 H164 109.5 . . ?
H163 C192 H164 109.5 . . ?
C189 C192 H165 109.5 . . ?
H163 C192 H165 109.5 . . ?
H164 C192 H165 109.5 . . ?
N6 C193 C194 158(2) . . ?
C193 C194 H157 109.5 . . ?
C193 C194 H158 109.5 . . ?
H157 C194 H158 109.5 . . ?
C193 C194 H159 109.5 . . ?
H157 C194 H159 109.5 . . ?
H158 C194 H159 109.5 . . ?
N8 C197 C198 173(3) . . ?
C197 C198 H146 109.5 . . ?
C197 C198 H147 109.5 . . ?
H146 C198 H147 109.5 . . ?
C197 C198 H148 109.5 . . ?
H146 C198 H148 109.5 . . ?
H147 C198 H148 109.5 . . ?
C199 C201 O2 102.1(11) . . ?
C199 C201 H149 111.3 . . ?
O2 C201 H149 111.3 . . ?
C199 C201 H150 111.3 . . ?
O2 C201 H150 111.3 . . ?
H149 C201 H150 109.2 . . ?
C201 C199 C200 106.3(11) . . ?
C201 C199 H151 110.5 . . ?
C200 C199 H151 110.5 . . ?
C201 C199 H152 110.5 . . ?
C200 C199 H152 110.5 . . ?
H151 C199 H152 108.7 . . ?
C202 C200 C199 105.7(12) . . ?
C202 C200 H153 110.6 . . ?
C199 C200 H153 110.6 . . ?
C202 C200 H154 110.6 . . ?
C199 C200 H154 110.6 . . ?
H153 C200 H154 108.7 . . ?
C202 O2 C201 103.1(14) . . ?
C200 C202 O2 107.3(19) . . ?
C200 C202 H155 110.3 . . ?
O2 C202 H155 110.3 . . ?
C200 C202 H156 110.3 . . ?
O2 C202 H156 110.3 . . ?
H155 C202 H156 108.5 . . ?
C204 C203 H166 109.5 . . ?
C204 C203 H167 109.5 . . ?
H166 C203 H167 109.5 . . ?
C204 C203 H168 109.5 . . ?
H166 C203 H168 109.5 . . ?
H167 C203 H168 109.5 . . ?
N9 C204 C203 170(2) . . ?
N12 C220 C221 162(3) . . ?
C220 C221 H169 109.5 . . ?
C220 C221 H170 109.5 . . ?
H169 C221 H170 109.5 . . ?
C220 C221 H171 109.5 . . ?
H169 C221 H171 109.5 . . ?
H170 C221 H171 109.5 . . ?
N13 C223 C222 172(3) . . ?
C223 C222 H172 109.5 . . ?
C223 C222 H173 109.5 . . ?
H172 C222 H173 109.5 . . ?
C223 C222 H174 109.5 . . ?
H172 C222 H174 109.5 . . ?
H173 C222 H174 109.5 . . ?
C224 O3 C231 113(2) . . ?
N14 C228 C229 174(4) . . ?
C228 C229 H175 109.5 . . ?
C228 C229 H176 109.5 . . ?
H175 C229 H176 109.5 . . ?
C228 C229 H177 109.5 . . ?
H175 C229 H177 109.5 . . ?
H176 C229 H177 109.5 . . ?
C235 O4 C234 109(2) . . ?
C240 C239 H178 109.5 . . ?
C240 C239 H179 109.5 . . ?
H178 C239 H179 109.5 . . ?
C240 C239 H180 109.5 . . ?
H178 C239 H180 109.5 . . ?
H179 C239 H180 109.5 . . ?
N15 C240 C239 157(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 4.0(8) . . . . ?
C177 C1 C2 C3 -174.0(5) . . . . ?
C1 C2 C3 C4 -5.9(8) . . . . ?
C1 C2 C3 C9 174.8(5) . . . . ?
C2 C3 C4 C5 3.2(8) . . . . ?
C9 C3 C4 C5 -177.4(5) . . . . ?
C2 C3 C4 C38 -175.5(5) . . . . ?
C9 C3 C4 C38 3.8(8) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C38 C4 C5 C6 179.9(5) . . . . ?
C3 C4 C5 C36 179.5(5) . . . . ?
C38 C4 C5 C36 -1.8(7) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C177 C1 C6 C5 178.6(5) . . . . ?
C4 C5 C6 C1 -3.1(8) . . . . ?
C36 C5 C6 C1 178.5(5) . . . . ?
C12 C7 C8 C9 -1.5(8) . . . . ?
C85 C7 C8 C9 176.6(5) . . . . ?
C7 C8 C9 C10 -5.1(8) . . . . ?
C7 C8 C9 C3 178.0(5) . . . . ?
C2 C3 C9 C8 -9.6(8) . . . . ?
C4 C3 C9 C8 171.1(5) . . . . ?
C2 C3 C9 C10 173.4(5) . . . . ?
C4 C3 C9 C10 -5.9(8) . . . . ?
C8 C9 C10 C11 6.2(8) . . . . ?
C3 C9 C10 C11 -176.8(5) . . . . ?
C8 C9 C10 C39 -172.8(5) . . . . ?
C3 C9 C10 C39 4.2(8) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C39 C10 C11 C12 178.1(5) . . . . ?
C9 C10 C11 C17 -179.8(5) . . . . ?
C39 C10 C11 C17 -0.7(8) . . . . ?
C10 C11 C12 C7 -5.7(8) . . . . ?
C17 C11 C12 C7 173.0(5) . . . . ?
C8 C7 C12 C11 7.0(8) . . . . ?
C85 C7 C12 C11 -171.2(5) . . . . ?
C18 C13 C14 C15 -1.6(9) . . . . ?
C94 C13 C14 C15 179.3(5) . . . . ?
C13 C14 C15 C16 2.0(8) . . . . ?
C13 C14 C15 C23 -177.6(5) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C23 C15 C16 C17 179.0(5) . . . . ?
C14 C15 C16 C40 178.9(5) . . . . ?
C23 C15 C16 C40 -1.5(7) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C40 C16 C17 C18 179.5(5) . . . . ?
C15 C16 C17 C11 177.1(5) . . . . ?
C40 C16 C17 C11 -2.4(7) . . . . ?
C12 C11 C17 C18 2.0(8) . . . . ?
C10 C11 C17 C18 -179.3(5) . . . . ?
C12 C11 C17 C16 -176.1(5) . . . . ?
C10 C11 C17 C16 2.6(8) . . . . ?
C16 C17 C18 C13 1.4(8) . . . . ?
C11 C17 C18 C13 -176.7(5) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C94 C13 C18 C17 178.9(5) . . . . ?
C24 C19 C20 C21 -0.4(8) . . . . ?
C103 C19 C20 C21 177.5(5) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C19 C20 C21 C26 -178.5(5) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C26 C21 C22 C23 179.0(4) . . . . ?
C20 C21 C22 C41 -179.6(4) . . . . ?
C26 C21 C22 C41 -1.5(7) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C41 C22 C23 C24 -179.9(5) . . . . ?
C21 C22 C23 C15 -176.9(4) . . . . ?
C41 C22 C23 C15 3.6(7) . . . . ?
C14 C15 C23 C24 1.9(8) . . . . ?
C16 C15 C23 C24 -177.8(5) . . . . ?
C14 C15 C23 C22 178.3(5) . . . . ?
C16 C15 C23 C22 -1.3(7) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
C15 C23 C24 C19 176.0(5) . . . . ?
C20 C19 C24 C23 1.0(8) . . . . ?
C103 C19 C24 C23 -177.0(5) . . . . ?
C30 C25 C26 C27 -1.7(7) . . . . ?
C42 C25 C26 C27 176.5(4) . . . . ?
C30 C25 C26 C21 179.0(4) . . . . ?
C42 C25 C26 C21 -2.9(7) . . . . ?
C20 C21 C26 C25 -178.4(5) . . . . ?
C22 C21 C26 C25 3.6(7) . . . . ?
C20 C21 C26 C27 2.3(7) . . . . ?
C22 C21 C26 C27 -175.8(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C21 C26 C27 C28 178.1(4) . . . . ?
C26 C27 C28 C29 2.5(7) . . . . ?
C26 C27 C28 C112 -176.1(5) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C112 C28 C29 C30 177.7(5) . . . . ?
C28 C29 C30 C25 -2.0(7) . . . . ?
C28 C29 C30 C32 179.1(5) . . . . ?
C26 C25 C30 C29 3.2(7) . . . . ?
C42 C25 C30 C29 -174.9(4) . . . . ?
C26 C25 C30 C32 -177.9(4) . . . . ?
C42 C25 C30 C32 4.0(7) . . . . ?
C36 C31 C32 C33 2.0(7) . . . . ?
C37 C31 C32 C33 -176.8(4) . . . . ?
C36 C31 C32 C30 -176.6(4) . . . . ?
C37 C31 C32 C30 4.6(7) . . . . ?
C29 C30 C32 C33 -6.3(7) . . . . ?
C25 C30 C32 C33 174.8(4) . . . . ?
C29 C30 C32 C31 172.3(4) . . . . ?
C25 C30 C32 C31 -6.6(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C30 C32 C33 C34 178.3(5) . . . . ?
C32 C33 C34 C35 -1.5(8) . . . . ?
C32 C33 C34 C121 -179.7(5) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C121 C34 C35 C36 179.7(5) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C34 C35 C36 C5 -179.4(5) . . . . ?
C32 C31 C36 C35 -2.0(7) . . . . ?
C37 C31 C36 C35 176.8(5) . . . . ?
C32 C31 C36 C5 177.6(4) . . . . ?
C37 C31 C36 C5 -3.6(7) . . . . ?
C6 C5 C36 C35 1.7(8) . . . . ?
C4 C5 C36 C35 -176.7(5) . . . . ?
C6 C5 C36 C31 -178.0(5) . . . . ?
C4 C5 C36 C31 3.7(7) . . . . ?
C36 C31 C37 C42 -178.8(5) . . . . ?
C32 C31 C37 C42 -0.1(7) . . . . ?
C36 C31 C37 C38 1.6(7) . . . . ?
C32 C31 C37 C38 -179.7(4) . . . . ?
C42 C37 C38 C39 -0.6(7) . . . . ?
C31 C37 C38 C39 178.9(4) . . . . ?
C42 C37 C38 C4 -179.2(5) . . . . ?
C31 C37 C38 C4 0.4(7) . . . . ?
C3 C4 C38 C39 -0.1(7) . . . . ?
C5 C4 C38 C39 -178.8(5) . . . . ?
C3 C4 C38 C37 178.4(5) . . . . ?
C5 C4 C38 C37 -0.3(7) . . . . ?
C37 C38 C39 C40 1.8(7) . . . . ?
C4 C38 C39 C40 -179.6(5) . . . . ?
C37 C38 C39 C10 179.8(5) . . . . ?
C4 C38 C39 C10 -1.6(7) . . . . ?
C9 C10 C39 C40 177.5(5) . . . . ?
C11 C10 C39 C40 -1.5(8) . . . . ?
C9 C10 C39 C38 -0.5(8) . . . . ?
C11 C10 C39 C38 -179.5(5) . . . . ?
C38 C39 C40 C41 -1.6(7) . . . . ?
C10 C39 C40 C41 -179.6(4) . . . . ?
C38 C39 C40 C16 179.8(4) . . . . ?
C10 C39 C40 C16 1.8(7) . . . . ?
C15 C16 C40 C39 -179.3(5) . . . . ?
C17 C16 C40 C39 0.2(7) . . . . ?
C15 C16 C40 C41 2.1(7) . . . . ?
C17 C16 C40 C41 -178.4(5) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C16 C40 C41 C42 178.8(4) . . . . ?
C39 C40 C41 C22 -178.4(4) . . . . ?
C16 C40 C41 C22 0.2(7) . . . . ?
C23 C22 C41 C42 178.4(4) . . . . ?
C21 C22 C41 C42 -1.2(7) . . . . ?
C23 C22 C41 C40 -3.0(7) . . . . ?
C21 C22 C41 C40 177.5(4) . . . . ?
C38 C37 C42 C41 -0.8(7) . . . . ?
C31 C37 C42 C41 179.7(4) . . . . ?
C38 C37 C42 C25 177.0(4) . . . . ?
C31 C37 C42 C25 -2.6(7) . . . . ?
C40 C41 C42 C37 1.0(7) . . . . ?
C22 C41 C42 C37 179.6(4) . . . . ?
C40 C41 C42 C25 -176.8(4) . . . . ?
C22 C41 C42 C25 1.9(7) . . . . ?
C26 C25 C42 C37 -177.5(4) . . . . ?
C30 C25 C42 C37 0.6(7) . . . . ?
C26 C25 C42 C41 0.2(7) . . . . ?
C30 C25 C42 C41 178.4(4) . . . . ?
C48 C43 C44 C45 -2.8(8) . . . . ?
C175 C43 C44 C45 176.7(5) . . . . ?
C43 C44 C45 C46 -1.7(8) . . . . ?
C43 C44 C45 C53 177.2(5) . . . . ?
C44 C45 C46 C47 4.3(8) . . . . ?
C53 C45 C46 C47 -174.6(5) . . . . ?
C44 C45 C46 C79 -176.6(5) . . . . ?
C53 C45 C46 C79 4.6(7) . . . . ?
C45 C46 C47 C48 -2.5(7) . . . . ?
C79 C46 C47 C48 178.4(5) . . . . ?
C45 C46 C47 C75 179.6(5) . . . . ?
C79 C46 C47 C75 0.5(7) . . . . ?
C46 C47 C48 C43 -1.9(8) . . . . ?
C75 C47 C48 C43 175.8(5) . . . . ?
C44 C43 C48 C47 4.6(8) . . . . ?
C175 C43 C48 C47 -174.8(5) . . . . ?
C54 C49 C50 C51 -0.6(8) . . . . ?
C130 C49 C50 C51 -174.9(5) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C49 C50 C51 C59 -179.0(5) . . . . ?
C50 C51 C52 C53 1.3(7) . . . . ?
C59 C51 C52 C53 -179.7(4) . . . . ?
C50 C51 C52 C80 178.9(4) . . . . ?
C59 C51 C52 C80 -2.1(7) . . . . ?
C51 C52 C53 C54 -1.9(7) . . . . ?
C80 C52 C53 C54 -179.5(5) . . . . ?
C51 C52 C53 C45 174.2(4) . . . . ?
C80 C52 C53 C45 -3.4(7) . . . . ?
C44 C45 C53 C54 -4.0(8) . . . . ?
C46 C45 C53 C54 174.9(5) . . . . ?
C44 C45 C53 C52 -180.0(5) . . . . ?
C46 C45 C53 C52 -1.1(7) . . . . ?
C50 C49 C54 C53 0.0(8) . . . . ?
C130 C49 C54 C53 174.5(5) . . . . ?
C52 C53 C54 C49 1.2(8) . . . . ?
C45 C53 C54 C49 -174.8(5) . . . . ?
C60 C55 C56 C57 4.9(7) . . . . ?
C139 C55 C56 C57 -173.4(5) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C55 C56 C57 C65 178.9(5) . . . . ?
C56 C57 C58 C59 -7.3(7) . . . . ?
C65 C57 C58 C59 174.6(4) . . . . ?
C56 C57 C58 C81 171.1(4) . . . . ?
C65 C57 C58 C81 -7.0(7) . . . . ?
C57 C58 C59 C60 7.9(7) . . . . ?
C81 C58 C59 C60 -170.5(4) . . . . ?
C57 C58 C59 C51 -174.0(5) . . . . ?
C81 C58 C59 C51 7.6(7) . . . . ?
C50 C51 C59 C60 -8.4(7) . . . . ?
C52 C51 C59 C60 172.6(5) . . . . ?
C50 C51 C59 C58 173.5(4) . . . . ?
C52 C51 C59 C58 -5.5(7) . . . . ?
C56 C55 C60 C59 -4.2(8) . . . . ?
C139 C55 C60 C59 174.1(5) . . . . ?
C58 C59 C60 C55 -2.2(7) . . . . ?
C51 C59 C60 C55 179.7(5) . . . . ?
C66 C61 C62 C63 -3.9(7) . . . . ?
C148 C61 C62 C63 175.1(4) . . . . ?
C61 C62 C63 C64 0.0(7) . . . . ?
C61 C62 C63 C71 -178.3(4) . . . . ?
C62 C63 C64 C65 5.2(7) . . . . ?
C71 C63 C64 C65 -176.4(4) . . . . ?
C62 C63 C64 C82 -173.7(4) . . . . ?
C71 C63 C64 C82 4.7(7) . . . . ?
C63 C64 C65 C66 -6.4(7) . . . . ?
C82 C64 C65 C66 172.4(4) . . . . ?
C63 C64 C65 C57 174.5(4) . . . . ?
C82 C64 C65 C57 -6.7(7) . . . . ?
C56 C57 C65 C66 14.9(7) . . . . ?
C58 C57 C65 C66 -167.0(5) . . . . ?
C56 C57 C65 C64 -166.0(5) . . . . ?
C58 C57 C65 C64 12.1(7) . . . . ?
C62 C61 C66 C65 2.7(7) . . . . ?
C148 C61 C66 C65 -176.4(5) . . . . ?
C64 C65 C66 C61 2.5(7) . . . . ?
C57 C65 C66 C61 -178.4(5) . . . . ?
C72 C67 C68 C69 -3.1(8) . . . . ?
C157 C67 C68 C69 175.3(5) . . . . ?
C67 C68 C69 C70 1.7(8) . . . . ?
C67 C68 C69 C77 -176.9(5) . . . . ?
C68 C69 C70 C71 0.2(7) . . . . ?
C77 C69 C70 C71 178.9(4) . . . . ?
C68 C69 C70 C83 -177.9(5) . . . . ?
C77 C69 C70 C83 0.8(7) . . . . ?
C69 C70 C71 C72 -0.7(7) . . . . ?
C83 C70 C71 C72 177.4(4) . . . . ?
C69 C70 C71 C63 -179.5(4) . . . . ?
C83 C70 C71 C63 -1.4(7) . . . . ?
C62 C63 C71 C72 -3.4(7) . . . . ?
C64 C63 C71 C72 178.3(4) . . . . ?
C62 C63 C71 C70 175.3(4) . . . . ?
C64 C63 C71 C70 -3.0(7) . . . . ?
C68 C67 C72 C71 2.5(7) . . . . ?
C157 C67 C72 C71 -175.9(5) . . . . ?
C70 C71 C72 C67 -0.7(7) . . . . ?
C63 C71 C72 C67 178.1(4) . . . . ?
C78 C73 C74 C75 1.4(8) . . . . ?
C166 C73 C74 C75 -177.0(5) . . . . ?
C73 C74 C75 C76 0.3(8) . . . . ?
C73 C74 C75 C47 -179.2(5) . . . . ?
C48 C47 C75 C74 6.0(8) . . . . ?
C46 C47 C75 C74 -176.2(5) . . . . ?
C48 C47 C75 C76 -173.6(5) . . . . ?
C46 C47 C75 C76 4.2(7) . . . . ?
C74 C75 C76 C77 -2.9(7) . . . . ?
C47 C75 C76 C77 176.7(5) . . . . ?
C74 C75 C76 C84 175.5(4) . . . . ?
C47 C75 C76 C84 -4.9(7) . . . . ?
C75 C76 C77 C78 3.8(7) . . . . ?
C84 C76 C77 C78 -174.6(5) . . . . ?
C75 C76 C77 C69 -176.5(5) . . . . ?
C84 C76 C77 C69 5.1(7) . . . . ?
C68 C69 C77 C78 -6.9(8) . . . . ?
C70 C69 C77 C78 174.4(5) . . . . ?
C68 C69 C77 C76 173.4(5) . . . . ?
C70 C69 C77 C76 -5.3(7) . . . . ?
C74 C73 C78 C77 -0.5(8) . . . . ?
C166 C73 C78 C77 177.9(5) . . . . ?
C76 C77 C78 C73 -2.1(8) . . . . ?
C69 C77 C78 C73 178.2(5) . . . . ?
C45 C46 C79 C84 176.3(5) . . . . ?
C47 C46 C79 C84 -4.6(7) . . . . ?
C45 C46 C79 C80 -3.5(7) . . . . ?
C47 C46 C79 C80 175.6(4) . . . . ?
C84 C79 C80 C81 -1.4(7) . . . . ?
C46 C79 C80 C81 178.5(4) . . . . ?
C84 C79 C80 C52 179.2(4) . . . . ?
C46 C79 C80 C52 -0.9(7) . . . . ?
C53 C52 C80 C81 -175.0(5) . . . . ?
C51 C52 C80 C81 7.5(7) . . . . ?
C53 C52 C80 C79 4.5(7) . . . . ?
C51 C52 C80 C79 -173.1(4) . . . . ?
C79 C80 C81 C82 -2.0(7) . . . . ?
C52 C80 C81 C82 177.4(4) . . . . ?
C79 C80 C81 C58 175.3(4) . . . . ?
C52 C80 C81 C58 -5.3(7) . . . . ?
C57 C58 C81 C80 179.3(4) . . . . ?
C59 C58 C81 C80 -2.3(7) . . . . ?
C57 C58 C81 C82 -3.3(7) . . . . ?
C59 C58 C81 C82 175.1(4) . . . . ?
C80 C81 C82 C83 3.4(7) . . . . ?
C58 C81 C82 C83 -174.0(4) . . . . ?
C80 C81 C82 C64 -173.9(4) . . . . ?
C58 C81 C82 C64 8.7(7) . . . . ?
C65 C64 C82 C83 179.1(4) . . . . ?
C63 C64 C82 C83 -2.1(7) . . . . ?
C65 C64 C82 C81 -3.7(7) . . . . ?
C63 C64 C82 C81 175.1(4) . . . . ?
C81 C82 C83 C84 -1.3(7) . . . . ?
C64 C82 C83 C84 175.9(4) . . . . ?
C81 C82 C83 C70 -179.5(4) . . . . ?
C64 C82 C83 C70 -2.3(7) . . . . ?
C71 C70 C83 C84 -174.2(5) . . . . ?
C69 C70 C83 C84 3.9(7) . . . . ?
C71 C70 C83 C82 4.0(7) . . . . ?
C69 C70 C83 C82 -177.9(4) . . . . ?
C80 C79 C84 C83 3.5(7) . . . . ?
C46 C79 C84 C83 -176.4(4) . . . . ?
C80 C79 C84 C76 -176.3(4) . . . . ?
C46 C79 C84 C76 3.8(7) . . . . ?
C82 C83 C84 C79 -2.1(7) . . . . ?
C70 C83 C84 C79 176.1(4) . . . . ?
C82 C83 C84 C76 177.6(4) . . . . ?
C70 C83 C84 C76 -4.1(7) . . . . ?
C77 C76 C84 C79 179.3(4) . . . . ?
C75 C76 C84 C79 0.9(7) . . . . ?
C77 C76 C84 C83 -0.5(7) . . . . ?
C75 C76 C84 C83 -178.9(5) . . . . ?
C8 C7 C85 C90 58.5(8) . . . . ?
C12 C7 C85 C90 -123.4(6) . . . . ?
C8 C7 C85 C86 -120.6(6) . . . . ?
C12 C7 C85 C86 57.5(7) . . . . ?
C90 C85 C86 C87 3.5(8) . . . . ?
C7 C85 C86 C87 -177.4(5) . . . . ?
C90 C85 C86 C91 -174.2(6) . . . . ?
C7 C85 C86 C91 4.9(8) . . . . ?
C85 C86 C87 C88 0.2(9) . . . . ?
C91 C86 C87 C88 178.0(6) . . . . ?
C86 C87 C88 C89 -3.3(9) . . . . ?
C86 C87 C88 C92 176.1(5) . . . . ?
C87 C88 C89 C90 2.8(10) . . . . ?
C92 C88 C89 C90 -176.6(6) . . . . ?
C86 C85 C90 C89 -4.0(9) . . . . ?
C7 C85 C90 C89 176.9(6) . . . . ?
C86 C85 C90 C93 176.1(7) . . . . ?
C7 C85 C90 C93 -3.0(10) . . . . ?
C88 C89 C90 C85 0.9(11) . . . . ?
C88 C89 C90 C93 -179.2(7) . . . . ?
C14 C13 C94 C99 -72.3(10) . . . . ?
C18 C13 C94 C99 108.6(9) . . . . ?
C14 C13 C94 C95 104.9(7) . . . . ?
C18 C13 C94 C95 -74.2(8) . . . . ?
C99 C94 C95 C96 -4.9(10) . . . . ?
C13 C94 C95 C96 177.9(5) . . . . ?
C99 C94 C95 C100 176.6(8) . . . . ?
C13 C94 C95 C100 -0.7(9) . . . . ?
C94 C95 C96 C97 3.0(9) . . . . ?
C100 C95 C96 C97 -178.4(7) . . . . ?
C95 C96 C97 C98 -0.3(13) . . . . ?
C95 C96 C97 C101 -179.4(7) . . . . ?
C96 C97 C98 C99 -0.5(18) . . . . ?
C101 C97 C98 C99 178.6(11) . . . . ?
C95 C94 C99 C98 4.2(15) . . . . ?
C13 C94 C99 C98 -178.6(10) . . . . ?
C95 C94 C99 C102 179.0(12) . . . . ?
C13 C94 C99 C102 -3.7(16) . . . . ?
C97 C98 C99 C94 -1(2) . . . . ?
C97 C98 C99 C102 -176.5(14) . . . . ?
C20 C19 C103 C104 107.3(6) . . . . ?
C24 C19 C103 C104 -74.8(7) . . . . ?
C20 C19 C103 C108 -73.8(7) . . . . ?
C24 C19 C103 C108 104.1(6) . . . . ?
C108 C103 C104 C105 -2.3(7) . . . . ?
C19 C103 C104 C105 176.5(4) . . . . ?
C108 C103 C104 C109 176.8(5) . . . . ?
C19 C103 C104 C109 -4.4(8) . . . . ?
C103 C104 C105 C106 3.0(8) . . . . ?
C109 C104 C105 C106 -176.2(5) . . . . ?
C104 C105 C106 C107 -0.8(8) . . . . ?
C104 C105 C106 C110 -179.0(5) . . . . ?
C105 C106 C107 C108 -2.1(8) . . . . ?
C110 C106 C107 C108 176.1(5) . . . . ?
C106 C107 C108 C103 2.7(8) . . . . ?
C106 C107 C108 C111 -175.0(5) . . . . ?
C104 C103 C108 C107 -0.5(7) . . . . ?
C19 C103 C108 C107 -179.3(4) . . . . ?
C104 C103 C108 C111 177.1(5) . . . . ?
C19 C103 C108 C111 -1.7(7) . . . . ?
C29 C28 C112 C113 109.9(6) . . . . ?
C27 C28 C112 C113 -71.5(6) . . . . ?
C29 C28 C112 C117 -71.8(6) . . . . ?
C27 C28 C112 C117 106.7(5) . . . . ?
C117 C112 C113 C114 0.5(8) . . . . ?
C28 C112 C113 C114 178.8(5) . . . . ?
C117 C112 C113 C118 179.9(5) . . . . ?
C28 C112 C113 C118 -1.8(8) . . . . ?
C112 C113 C114 C115 0.5(10) . . . . ?
C118 C113 C114 C115 -178.9(7) . . . . ?
C113 C114 C115 C116 -2.9(13) . . . . ?
C113 C114 C115 C119 179.1(6) . . . . ?
C114 C115 C116 C117 4.4(13) . . . . ?
C119 C115 C116 C117 -177.6(7) . . . . ?
C115 C116 C117 C112 -3.4(10) . . . . ?
C115 C116 C117 C120 177.2(7) . . . . ?
C113 C112 C117 C116 0.8(8) . . . . ?
C28 C112 C117 C116 -177.5(5) . . . . ?
C113 C112 C117 C120 -179.8(5) . . . . ?
C28 C112 C117 C120 1.9(7) . . . . ?
C33 C34 C121 C126 -97.5(6) . . . . ?
C35 C34 C121 C126 84.3(6) . . . . ?
C33 C34 C121 C122 86.6(6) . . . . ?
C35 C34 C121 C122 -91.5(6) . . . . ?
C126 C121 C122 C123 0.6(7) . . . . ?
C34 C121 C122 C123 176.5(4) . . . . ?
C126 C121 C122 C127 -178.4(5) . . . . ?
C34 C121 C122 C127 -2.5(7) . . . . ?
C121 C122 C123 C124 -1.7(7) . . . . ?
C127 C122 C123 C124 177.4(5) . . . . ?
C122 C123 C124 C125 1.7(7) . . . . ?
C122 C123 C124 C128 -174.5(5) . . . . ?
C123 C124 C125 C126 -0.8(7) . . . . ?
C128 C124 C125 C126 175.3(4) . . . . ?
C122 C121 C126 C125 0.3(7) . . . . ?
C34 C121 C126 C125 -175.6(4) . . . . ?
C122 C121 C126 C129 179.4(5) . . . . ?
C34 C121 C126 C129 3.6(7) . . . . ?
C124 C125 C126 C121 -0.2(7) . . . . ?
C124 C125 C126 C129 -179.4(5) . . . . ?
C54 C49 C130 C135 98.0(6) . . . . ?
C50 C49 C130 C135 -87.7(6) . . . . ?
C54 C49 C130 C131 -78.1(6) . . . . ?
C50 C49 C130 C131 96.2(6) . . . . ?
C135 C130 C131 C132 0.5(7) . . . . ?
C49 C130 C131 C132 176.6(4) . . . . ?
C135 C130 C131 C136 -177.6(5) . . . . ?
C49 C130 C131 C136 -1.5(7) . . . . ?
C130 C131 C132 C133 0.6(7) . . . . ?
C136 C131 C132 C133 178.7(5) . . . . ?
C131 C132 C133 C134 -0.7(8) . . . . ?
C131 C132 C133 C137 -179.3(5) . . . . ?
C132 C133 C134 C135 -0.1(8) . . . . ?
C137 C133 C134 C135 178.5(5) . . . . ?
C131 C130 C135 C134 -1.3(7) . . . . ?
C49 C130 C135 C134 -177.3(5) . . . . ?
C131 C130 C135 C138 177.4(5) . . . . ?
C49 C130 C135 C138 1.4(7) . . . . ?
C133 C134 C135 C130 1.1(8) . . . . ?
C133 C134 C135 C138 -177.6(5) . . . . ?
C56 C55 C139 C144 -67.2(7) . . . . ?
C60 C55 C139 C144 114.5(6) . . . . ?
C56 C55 C139 C140 110.6(5) . . . . ?
C60 C55 C139 C140 -67.6(7) . . . . ?
C144 C139 C140 C141 0.3(8) . . . . ?
C55 C139 C140 C141 -177.6(5) . . . . ?
C144 C139 C140 C145 179.6(6) . . . . ?
C55 C139 C140 C145 1.7(8) . . . . ?
C139 C140 C141 C142 1.1(9) . . . . ?
C145 C140 C141 C142 -178.2(6) . . . . ?
C140 C141 C142 C143 -2.3(11) . . . . ?
C140 C141 C142 C146 178.9(7) . . . . ?
C141 C142 C143 C144 2.1(11) . . . . ?
C146 C142 C143 C144 -179.2(7) . . . . ?
C140 C139 C144 C143 -0.5(9) . . . . ?
C55 C139 C144 C143 177.3(5) . . . . ?
C140 C139 C144 C147 -179.9(6) . . . . ?
C55 C139 C144 C147 -2.1(9) . . . . ?
C142 C143 C144 C139 -0.7(10) . . . . ?
C142 C143 C144 C147 178.7(7) . . . . ?
C66 C61 C148 C149 -110.9(5) . . . . ?
C62 C61 C148 C149 70.0(6) . . . . ?
C66 C61 C148 C153 66.8(6) . . . . ?
C62 C61 C148 C153 -112.2(5) . . . . ?
C153 C148 C149 C150 -0.9(8) . . . . ?
C61 C148 C149 C150 176.7(5) . . . . ?
C153 C148 C149 C154 179.5(5) . . . . ?
C61 C148 C149 C154 -2.8(8) . . . . ?
C148 C149 C150 C151 1.5(9) . . . . ?
C154 C149 C150 C151 -178.9(6) . . . . ?
C149 C150 C151 C152 -1.2(9) . . . . ?
C149 C150 C151 C155 178.2(6) . . . . ?
C150 C151 C152 C153 0.4(8) . . . . ?
C155 C151 C152 C153 -178.9(5) . . . . ?
C149 C148 C153 C152 0.2(7) . . . . ?
C61 C148 C153 C152 -177.5(4) . . . . ?
C149 C148 C153 C156 179.5(5) . . . . ?
C61 C148 C153 C156 1.8(7) . . . . ?
C151 C152 C153 C148 0.0(7) . . . . ?
C151 C152 C153 C156 -179.2(5) . . . . ?
C68 C67 C157 C158 77.7(6) . . . . ?
C72 C67 C157 C158 -103.9(5) . . . . ?
C68 C67 C157 C162 -104.2(5) . . . . ?
C72 C67 C157 C162 74.2(6) . . . . ?
C162 C157 C158 C159 -3.2(6) . . . . ?
C67 C157 C158 C159 174.9(4) . . . . ?
C162 C157 C158 C163 177.9(4) . . . . ?
C67 C157 C158 C163 -4.0(7) . . . . ?
C157 C158 C159 C160 2.6(7) . . . . ?
C163 C158 C159 C160 -178.5(4) . . . . ?
C158 C159 C160 C161 -1.0(7) . . . . ?
C158 C159 C160 C164 178.8(4) . . . . ?
C159 C160 C161 C162 0.0(7) . . . . ?
C164 C160 C161 C162 -179.8(4) . . . . ?
C160 C161 C162 C157 -0.6(7) . . . . ?
C160 C161 C162 C165 179.6(4) . . . . ?
C158 C157 C162 C161 2.2(6) . . . . ?
C67 C157 C162 C161 -175.9(4) . . . . ?
C158 C157 C162 C165 -178.0(4) . . . . ?
C67 C157 C162 C165 3.8(6) . . . . ?
C74 C73 C166 C171 -74.4(6) . . . . ?
C78 C73 C166 C171 107.2(6) . . . . ?
C74 C73 C166 C167 105.5(6) . . . . ?
C78 C73 C166 C167 -72.8(6) . . . . ?
C171 C166 C167 C168 0.0(7) . . . . ?
C73 C166 C167 C168 -179.9(4) . . . . ?
C171 C166 C167 C172 179.1(5) . . . . ?
C73 C166 C167 C172 -0.8(7) . . . . ?
C166 C167 C168 C169 1.6(7) . . . . ?
C172 C167 C168 C169 -177.4(5) . . . . ?
C167 C168 C169 C170 -1.9(7) . . . . ?
C167 C168 C169 C173 179.1(5) . . . . ?
C168 C169 C170 C171 0.5(7) . . . . ?
C173 C169 C170 C171 179.5(4) . . . . ?
C167 C166 C171 C170 -1.4(6) . . . . ?
C73 C166 C171 C170 178.6(4) . . . . ?
C167 C166 C171 C174 179.8(4) . . . . ?
C73 C166 C171 C174 -0.2(7) . . . . ?
C169 C170 C171 C166 1.1(7) . . . . ?
C169 C170 C171 C174 179.9(5) . . . . ?
C44 C43 C175 C177 -136.4(6) . . . . ?
C48 C43 C175 C177 43.1(9) . . . . ?
C44 C43 C175 C176 43.4(8) . . . . ?
C48 C43 C175 C176 -137.2(6) . . . . ?
C176 C175 C177 C178 9.1(9) . . . . ?
C43 C175 C177 C178 -171.2(6) . . . . ?
C176 C175 C177 C1 -171.2(6) . . . . ?
C43 C175 C177 C1 8.5(9) . . . . ?
C2 C1 C177 C175 35.1(9) . . . . ?
C6 C1 C177 C175 -142.9(6) . . . . ?
C2 C1 C177 C178 -145.2(5) . . . . ?
C6 C1 C177 C178 36.8(8) . . . . ?
O1 C181 C182 C183 25.2(7) . . . . ?
C181 C182 C183 C184 0.1(7) . . . . ?
C182 C183 C184 O1 -25.5(7) . . . . ?
C183 C184 O1 C181 42.0(7) . . . . ?
C182 C181 O1 C184 -41.8(6) . . . . ?
O2 C201 C199 C200 18.2(16) . . . . ?
C201 C199 C200 C202 5(2) . . . . ?
C199 C201 O2 C202 -34.9(18) . . . . ?
C199 C200 C202 O2 -28(2) . . . . ?
C201 O2 C202 C200 40(2) . . . . ?

_refine_diff_density_max         1.127
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    ', Photo-sensitive'
_exptl_crystal_preparation       ', Luminescent'
