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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1872220'
loop_
_audit_author_name
_audit_author_address
'Jun Yan'
; Central South University
China
;
_audit_update_record             
;
2018-10-09 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C230 H56 N8 S4 Zn2'
_chemical_formula_weight         3189.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   17.4662(4)
_cell_length_b                   19.7085(4)
_cell_length_c                   20.6330(5)
_cell_angle_alpha                85.483(2)
_cell_angle_beta                 68.312(2)
_cell_angle_gamma                89.088(2)
_cell_volume                     6578.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26241
_cell_measurement_theta_min      4.4020
_cell_measurement_theta_max      70.7150

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.659
_shelx_estimated_absorpt_T_min   0.80
_shelx_estimated_absorpt_T_max   1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            48149
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.508
_diffrn_reflns_theta_max         70.674
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24725
_reflns_number_gt                21492
_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 1.171.39.28e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1258P)²+30.4539P] 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         24725
_refine_ls_number_parameters     2115
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2578
_refine_ls_wR_factor_gt          0.2475
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.035
_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
Zn1 Zn 0.17952(3) 0.45051(2) 0.21345(2) 0.01810(14) Uani 1 1 d . . . . .
Zn2 Zn 0.52430(3) 0.95570(3) 0.39231(3) 0.02203(15) Uani 1 1 d . . . . .
S1 S 0.88155(12) 0.18424(9) 0.91571(9) 0.0656(5) Uani 1 1 d . . . . .
S2 S 0.92548(11) 0.33688(8) 0.87774(9) 0.0616(4) Uani 1 1 d . . . . .
S3 S 0.5727(2) 0.5711(2) 0.50121(14) 0.1574(18) Uani 1 1 d . . . . .
S4 S 0.47375(19) 0.61668(14) 0.64438(17) 0.1101(9) Uani 1 1 d . . . . .
N1 N 0.27297(19) 0.45042(16) 0.11882(16) 0.0187(6) Uani 1 1 d . . . . .
N2 N 0.25462(19) 0.40531(16) 0.25997(16) 0.0188(6) Uani 1 1 d . . . . .
N3 N 0.10235(19) 0.49102(16) 0.16656(17) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.08637(19) 0.45059(16) 0.30848(16) 0.0188(6) Uani 1 1 d . . . . .
N5 N 0.6228(2) 0.95521(17) 0.30123(17) 0.0227(7) Uani 1 1 d . . . . .
N6 N 0.5758(2) 0.88139(18) 0.43735(17) 0.0231(7) Uani 1 1 d . . . . .
N7 N 0.4223(2) 0.95258(17) 0.48167(18) 0.0232(7) Uani 1 1 d . . . . .
N8 N 0.4657(2) 1.02086(17) 0.34393(18) 0.0234(7) Uani 1 1 d . . . . .
C1 C 0.4177(6) 0.6385(4) 0.1183(3) 0.080(3) Uani 1 1 d . . . . .
C2 C 0.4064(8) 0.7601(4) 0.1077(4) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.1401(4) 0.6267(4) 0.4008(4) 0.0593(17) Uani 1 1 d . . . . .
C4 C 0.2082(2) 0.5150(2) -0.0302(2) 0.0233(8) Uani 1 1 d . . . . .
C5 C 0.1065(4) 0.7614(5) 0.3704(8) 0.101(4) Uani 1 1 d . . . . .
C6 C 0.2897(6) 0.9026(3) 0.3014(5) 0.075(2) Uani 1 1 d . U . . .
C7 C 0.5668(4) 0.2898(4) 0.0632(4) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.5800 0.2528 0.0360 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3181(5) 0.5723(3) 0.2091(3) 0.0573(16) Uani 1 1 d . U . . .
C9 C 0.7065(3) 0.8692(2) 0.3374(2) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.4038(6) 0.5296(3) 0.2668(4) 0.074(2) Uani 1 1 d . . . . .
C11 C 0.6441(6) 1.1112(4) 0.0122(3) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.6613 1.1272 -0.0347 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4831(4) 0.5479(3) 0.2759(4) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.3625(5) 0.6453(4) 0.4583(3) 0.0639(19) Uani 1 1 d . . . . .
C14 C 0.4589(6) 0.6996(4) 0.0961(3) 0.074(2) Uani 1 1 d . U . . .
C15 C 0.4480(5) 0.6580(4) 0.4196(4) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.5431(6) 0.5833(5) 0.2274(7) 0.112(4) Uani 1 1 d . . . . .
C17 C 0.4512(5) 0.8409(4) 0.3526(5) 0.0713(19) Uani 1 1 d D U . . .
C18 C 0.3212(4) 0.5901(3) 0.4394(3) 0.0521(15) Uani 1 1 d . . . . .
C19 C 0.5614(4) 0.6500(5) 0.3113(5) 0.080(2) Uani 1 1 d . U . . .
C20 C 0.5824(6) 1.0634(4) 0.0390(3) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.5568 1.0477 0.0106 0.092 Uiso 1 1 calc R U . . .
C21 C 0.2369(4) 0.5991(3) 0.4517(3) 0.0509(14) Uani 1 1 d . . . . .
C22 C 0.4945(5) 0.6132(4) 0.3676(5) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.5701(5) 0.7763(6) 0.2734(6) 0.094(3) Uani 1 1 d . U . . .
C24 C 0.1159(5) 0.7131(5) 0.3196(6) 0.094(3) Uani 1 1 d . . . . .
C25 C 0.4830(6) 0.7258(4) 0.3973(5) 0.084(2) Uani 1 1 d . U . . .
C26 C 0.5941(4) 0.7556(5) 0.2070(7) 0.112(4) Uani 1 1 d . . . . .
C27 C 0.3155(5) 0.8588(3) 0.1909(4) 0.0671(19) Uani 1 1 d . . . . .
C28 C 0.2440(5) 0.5737(3) 0.2740(4) 0.0661(18) Uani 1 1 d . U . . .
C29 C 0.4011(5) 0.8609(3) 0.1723(3) 0.0605(17) Uani 1 1 d . . . . .
C30 C 0.3152(7) 0.7035(5) 0.4853(4) 0.087(2) Uani 1 1 d . U . . .
C31 C 0.1290(5) 0.6775(5) 0.4488(5) 0.090(3) Uani 1 1 d . . . . .
C32 C 0.4575(7) 0.5851(3) 0.1534(4) 0.081(3) Uani 1 1 d . . . . .
C33 C 0.1342(4) 0.6438(4) 0.3367(4) 0.0644(18) Uani 1 1 d . . . . .
C34 C 0.3753(6) 0.8993(3) 0.2895(4) 0.074(2) Uani 1 1 d . U . . .
C35 C 0.2046(6) 0.6768(5) 0.2173(5) 0.080(2) Uani 1 1 d . U . . .
C36 C 0.4340(5) 0.8812(3) 0.2231(4) 0.072(2) Uani 1 1 d . . . . .
C37 C 0.1808(5) 0.8427(5) 0.2801(5) 0.084(2) Uani 1 1 d . U . . .
C38 C 0.5313(7) 0.6052(5) 0.1580(5) 0.092(3) Uani 1 1 d . . . . .
C39 C 0.2119(9) 0.7825(4) 0.4822(4) 0.102(4) Uani 1 1 d . . . . .
C40 C 0.3570(8) 0.7733(4) 0.4594(4) 0.088(3) Uani 1 1 d . . . . .
C41 C 0.1961(5) 0.6582(4) 0.4836(4) 0.080(3) Uani 1 1 d . . . . .
C42 C 0.2044(4) 0.5802(3) 0.4023(4) 0.0566(16) Uani 1 1 d . . . . .
C43 C 0.1147(5) 0.7430(6) 0.4342(7) 0.103(4) Uani 1 1 d . . . . .
C44 C 0.1609(7) 0.7325(5) 0.2487(6) 0.095(3) Uani 1 1 d . . . . .
C45 C 0.6011(4) 0.6949(6) 0.1859(6) 0.098(3) Uani 1 1 d . . . . .
C46 C 0.2604(6) 0.8831(3) 0.2552(5) 0.077(2) Uani 1 1 d . . . . .
C47 C 0.2757(6) 0.8054(4) 0.1736(4) 0.071(2) Uani 1 1 d . . . . .
C48 C 0.1751(6) 0.8520(4) 0.3962(5) 0.082(3) Uani 1 1 d . . . . .
C49 C 0.9026(3) 0.2608(3) 0.8981(3) 0.0457(13) Uani 1 1 d . . . . .
C50 C 0.5560(5) 0.7215(5) 0.3269(6) 0.095(2) Uani 1 1 d . U . . .
C51 C 0.5836(5) 0.6346(5) 0.2401(6) 0.094(3) Uani 1 1 d . U . . .
C52 C 0.3928(6) 0.5487(4) 0.2079(4) 0.079(2) Uani 1 1 d . . . . .
C53 C 0.1557(6) 0.7972(5) 0.4508(7) 0.103(4) Uani 1 1 d . . . . .
C54 C 0.5509(5) 0.8102(5) 0.1713(7) 0.100(4) Uani 1 1 d . . . . .
C55 C 0.3205(7) 0.7520(4) 0.1367(4) 0.082(3) Uani 1 1 d . . . . .
C56 C 0.3043(6) 0.8690(4) 0.4097(5) 0.077(2) Uani 1 1 d . . . . .
C57 C 0.1860(6) 0.6195(5) 0.2763(6) 0.088(3) Uani 1 1 d . . . . .
C58 C 0.4343(7) 0.7836(5) 0.4103(5) 0.089(2) Uani 1 1 d D U . . .
C59 C 0.2478(7) 0.8864(4) 0.3758(5) 0.086(3) Uani 1 1 d . . . . .
C60 C 0.3876(6) 0.8790(4) 0.3521(5) 0.081(2) Uani 1 1 d . . . . .
C61 C 0.1940(6) 0.7940(4) 0.2272(5) 0.083(3) Uani 1 1 d . . . . .
C62 C 0.2334(7) 0.7099(5) 0.4973(4) 0.090(2) Uani 1 1 d . U . . .
C63 C 0.4470(6) 0.8139(4) 0.1253(4) 0.077(2) Uani 1 1 d . . . . .
C64 C 0.5079(5) 0.8528(4) 0.2225(5) 0.079(2) Uani 1 1 d . U . . .
C65 C 0.5170(5) 0.8295(4) 0.2911(6) 0.084(2) Uani 1 1 d . U . . .
C66 C 0.3336(7) 0.6272(4) 0.1542(4) 0.086(3) Uani 1 1 d . . . . .
C67 C 0.5662(5) 0.6691(6) 0.1360(6) 0.100(3) Uani 1 1 d . U . . .
C68 C 0.5305(6) 0.7145(5) 0.1053(4) 0.090(2) Uani 1 1 d . U . . .
C69 C 0.2882(8) 0.8194(5) 0.4599(5) 0.092(3) Uani 1 1 d . . . . .
C70 C 0.1396(5) 0.8304(5) 0.3486(6) 0.089(3) Uani 1 1 d . U . . .
C71 C 0.5223(7) 0.7897(5) 0.1259(5) 0.096(3) Uani 1 1 d . . . . .
C72 C 0.8467(3) 0.8503(2) 0.3407(2) 0.0284(9) Uani 1 1 d . . . . .
H72 H 0.8334 0.8787 0.3772 0.034 Uiso 1 1 calc R U . . .
C73 C 0.8869(3) 0.7635(3) 0.2339(2) 0.0396(11) Uani 1 1 d . . . . .
H73 H 0.9001 0.7341 0.1984 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6064(3) 0.3744(3) 0.1206(3) 0.0466(13) Uani 1 1 d . . . . .
H74 H 0.6468 0.3953 0.1319 0.056 Uiso 1 1 calc R U . . .
C75 C 0.2987(3) 0.3465(2) 0.3398(2) 0.0259(8) Uani 1 1 d . . . . .
H75 H 0.2990 0.3266 0.3821 0.031 Uiso 1 1 calc R U . . .
C76 C 0.3592(3) 0.3437(2) 0.2763(2) 0.0258(8) Uani 1 1 d . . . . .
H76 H 0.4091 0.3213 0.2667 0.031 Uiso 1 1 calc R U . . .
C77 C 0.2334(2) 0.38613(19) 0.3295(2) 0.0195(7) Uani 1 1 d . . . . .
C78 C 0.0919(2) 0.43353(19) 0.3722(2) 0.0191(7) Uani 1 1 d . . . . .
C79 C 0.0077(2) 0.4737(2) 0.3216(2) 0.0206(8) Uani 1 1 d . . . . .
C80 C -0.0360(3) 0.4741(2) 0.3962(2) 0.0251(8) Uani 1 1 d . . . . .
H80 H -0.0897 0.4883 0.4187 0.030 Uiso 1 1 calc R U . . .
C81 C 0.0159(3) 0.4497(2) 0.4272(2) 0.0242(8) Uani 1 1 d . . . . .
H81 H 0.0047 0.4444 0.4750 0.029 Uiso 1 1 calc R U . . .
C82 C 0.1594(2) 0.40190(19) 0.3829(2) 0.0201(8) Uani 1 1 d . . . . .
C83 C 0.1526(2) 0.3824(2) 0.4560(2) 0.0211(8) Uani 1 1 d . . . . .
C84 C 0.0931(3) 0.3364(2) 0.4994(2) 0.0261(9) Uani 1 1 d . . . . .
H84 H 0.0542 0.3191 0.4839 0.031 Uiso 1 1 calc R U . . .
C85 C 0.0911(3) 0.3160(2) 0.5660(2) 0.0324(10) Uani 1 1 d . . . . .
H85 H 0.0515 0.2845 0.5945 0.039 Uiso 1 1 calc R U . . .
C86 C 0.1470(3) 0.3418(2) 0.5902(2) 0.0352(10) Uani 1 1 d . . . . .
H86 H 0.1456 0.3277 0.6348 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2052(3) 0.3887(3) 0.5484(3) 0.0397(11) Uani 1 1 d . . . . .
H87 H 0.2425 0.4070 0.5651 0.048 Uiso 1 1 calc R U . . .
C88 C 0.2089(3) 0.4091(2) 0.4815(2) 0.0307(9) Uani 1 1 d . . . . .
H88 H 0.2489 0.4405 0.4535 0.037 Uiso 1 1 calc R U . . .
C89 C -0.0264(2) 0.4910(2) 0.2708(2) 0.0216(8) Uani 1 1 d . . . . .
C90 C 0.0180(2) 0.4962(2) 0.1980(2) 0.0215(8) Uani 1 1 d . . . . .
C91 C -0.0171(3) 0.5061(2) 0.1453(2) 0.0244(8) Uani 1 1 d . . . . .
H91 H -0.0727 0.5104 0.1529 0.029 Uiso 1 1 calc R U . . .
C92 C 0.0458(2) 0.5081(2) 0.0825(2) 0.0233(8) Uani 1 1 d . . . . .
H92 H 0.0415 0.5142 0.0389 0.028 Uiso 1 1 calc R U . . .
C93 C 0.1206(2) 0.49905(19) 0.0958(2) 0.0199(7) Uani 1 1 d . . . . .
C94 C -0.1173(3) 0.5018(2) 0.2954(2) 0.0262(9) Uani 1 1 d . . . . .
C95 C -0.1720(3) 0.4504(3) 0.3362(2) 0.0323(10) Uani 1 1 d . . . . .
H95 H -0.1518 0.4098 0.3492 0.039 Uiso 1 1 calc R U . . .
C96 C -0.2877(3) 0.5200(3) 0.3392(3) 0.0430(13) Uani 1 1 d . . . . .
H96 H -0.3443 0.5257 0.3532 0.052 Uiso 1 1 calc R U . . .
C97 C -0.2569(3) 0.4597(3) 0.3576(2) 0.0399(12) Uani 1 1 d . . . . .
H97 H -0.2929 0.4251 0.3845 0.048 Uiso 1 1 calc R U . . .
C98 C -0.2341(3) 0.5720(3) 0.2995(2) 0.0388(12) Uani 1 1 d . . . . .
H98 H -0.2547 0.6130 0.2878 0.047 Uiso 1 1 calc R U . . .
C99 C -0.1491(3) 0.5625(2) 0.2774(2) 0.0293(9) Uani 1 1 d . . . . .
H99 H -0.1133 0.5972 0.2504 0.035 Uiso 1 1 calc R U . . .
C100 C 0.4020(2) 0.4438(2) 0.0333(2) 0.0261(9) Uani 1 1 d . . . . .
H100 H 0.4578 0.4349 0.0117 0.031 Uiso 1 1 calc R U . . .
C101 C 0.2710(2) 0.4765(2) 0.0557(2) 0.0204(8) Uani 1 1 d . . . . .
C102 C 0.3530(3) 0.4739(2) 0.0022(2) 0.0269(9) Uani 1 1 d . . . . .
H102 H 0.3688 0.4900 -0.0446 0.032 Uiso 1 1 calc R U . . .
C103 C 0.2000(2) 0.4971(2) 0.0434(2) 0.0206(8) Uani 1 1 d . . . . .
C104 C 0.2402(3) 0.4682(2) -0.0810(2) 0.0309(9) Uani 1 1 d . . . . .
H104 H 0.2550 0.4251 -0.0682 0.037 Uiso 1 1 calc R U . . .
C105 C 0.1846(3) 0.5779(2) -0.0507(2) 0.0287(9) Uani 1 1 d . . . . .
H105 H 0.1623 0.6094 -0.0177 0.034 Uiso 1 1 calc R U . . .
C106 C 0.2498(3) 0.4853(3) -0.1500(2) 0.0381(11) Uani 1 1 d . . . . .
H106 H 0.2718 0.4540 -0.1833 0.046 Uiso 1 1 calc R U . . .
C107 C 0.1940(3) 0.5945(3) -0.1197(3) 0.0380(11) Uani 1 1 d . . . . .
H107 H 0.1778 0.6370 -0.1326 0.046 Uiso 1 1 calc R U . . .
C108 C 0.2271(3) 0.5485(3) -0.1694(2) 0.0392(12) Uani 1 1 d . . . . .
H108 H 0.2341 0.5601 -0.2159 0.047 Uiso 1 1 calc R U . . .
C109 C 0.3346(3) 1.0329(2) 0.4437(2) 0.0250(8) Uani 1 1 d . . . . .
C110 C 0.3867(3) 1.0438(2) 0.3728(2) 0.0249(8) Uani 1 1 d . . . . .
C111 C 0.4310(3) 1.0803(2) 0.2588(2) 0.0306(9) Uani 1 1 d . . . . .
H111 H 0.4348 1.1007 0.2155 0.037 Uiso 1 1 calc R U . . .
C112 C 0.4943(3) 1.0429(2) 0.2739(2) 0.0254(8) Uani 1 1 d . . . . .
C113 C 0.3647(3) 1.0805(2) 0.3192(2) 0.0306(9) Uani 1 1 d . . . . .
H113 H 0.3143 1.1006 0.3251 0.037 Uiso 1 1 calc R U . . .
C114 C 0.2518(3) 1.0655(2) 0.4651(2) 0.0288(9) Uani 1 1 d . . . . .
C115 C 0.1794(3) 1.0263(3) 0.4926(2) 0.0340(10) Uani 1 1 d . . . . .
H115 H 0.1822 0.9792 0.4986 0.041 Uiso 1 1 calc R U . . .
C116 C 0.1031(3) 1.0574(3) 0.5113(3) 0.0449(13) Uani 1 1 d . . . . .
H116 H 0.0551 1.0310 0.5293 0.054 Uiso 1 1 calc R U . . .
C117 C 0.0984(4) 1.1273(3) 0.5030(3) 0.0514(16) Uani 1 1 d . . . . .
H117 H 0.0472 1.1479 0.5163 0.062 Uiso 1 1 calc R U . . .
C118 C 0.1693(4) 1.1668(3) 0.4749(3) 0.0478(14) Uani 1 1 d . . . . .
H118 H 0.1660 1.2138 0.4687 0.057 Uiso 1 1 calc R U . . .
C119 C 0.2458(3) 1.1358(3) 0.4561(3) 0.0376(11) Uani 1 1 d . . . . .
H119 H 0.2935 1.1625 0.4372 0.045 Uiso 1 1 calc R U . . .
C120 C 0.3533(2) 0.9921(2) 0.4943(2) 0.0238(8) Uani 1 1 d . . . . .
C121 C 0.4560(4) 0.5622(3) 0.3503(4) 0.0604(17) Uani 1 1 d . . . . .
C122 C 0.3678(4) 0.5523(3) 0.3834(3) 0.0487(14) Uani 1 1 d . . . . .
C123 C 0.3347(4) 0.5335(2) 0.3339(3) 0.0499(14) Uani 1 1 d . . . . .
C124 C 0.2544(4) 0.5518(3) 0.3400(3) 0.0525(15) Uani 1 1 d . . . . .
C125 C 0.2793(6) 0.6805(4) 0.1639(5) 0.081(2) Uani 1 1 d . U . . .
C126 C 0.5232(4) 0.5944(3) 0.5728(4) 0.0667(19) Uani 1 1 d . . . . .
C127 C 0.4863(4) 0.3132(4) 0.0877(4) 0.0608(19) Uani 1 1 d . . . . .
H127 H 0.4465 0.2921 0.0758 0.073 Uiso 1 1 calc R U . . .
C128 C 0.4648(2) 0.3665(2) 0.1287(2) 0.0253(9) Uani 1 1 d . . . . .
C129 C 0.3789(2) 0.3933(2) 0.1550(2) 0.0211(8) Uani 1 1 d . . . . .
C130 C 0.3519(2) 0.42795(19) 0.1059(2) 0.0192(7) Uani 1 1 d . . . . .
C131 C 0.3324(2) 0.38152(19) 0.2264(2) 0.0205(8) Uani 1 1 d . . . . .
C132 C 0.5259(3) 0.3972(2) 0.1458(3) 0.0384(11) Uani 1 1 d . . . . .
H132 H 0.5124 0.4332 0.1744 0.046 Uiso 1 1 calc R U . . .
C133 C 0.6262(3) 0.3204(4) 0.0786(3) 0.0534(16) Uani 1 1 d . . . . .
H133 H 0.6802 0.3051 0.0610 0.064 Uiso 1 1 calc R U . . .
C134 C 0.5573(4) 1.0380(3) 0.1093(3) 0.0503(14) Uani 1 1 d . . . . .
H134 H 0.5153 1.0054 0.1274 0.060 Uiso 1 1 calc R U . . .
C135 C 0.6810(5) 1.1357(3) 0.0545(4) 0.077(3) Uani 1 1 d . . . . .
H135 H 0.7226 1.1687 0.0362 0.093 Uiso 1 1 calc R U . . .
C136 C 0.6564(4) 1.1115(3) 0.1246(3) 0.0488(14) Uani 1 1 d . . . . .
H136 H 0.6809 1.1286 0.1531 0.059 Uiso 1 1 calc R U . . .
C137 C 0.4115(2) 0.9148(2) 0.5432(2) 0.0230(8) Uani 1 1 d . . . . .
C138 C 0.4627(2) 0.8614(2) 0.5519(2) 0.0242(8) Uani 1 1 d . . . . .
C139 C 0.4310(3) 0.8178(2) 0.6191(2) 0.0250(8) Uani 1 1 d . . . . .
C140 C 0.3576(3) 0.7808(2) 0.6373(2) 0.0312(9) Uani 1 1 d . . . . .
H140 H 0.3293 0.7828 0.6068 0.037 Uiso 1 1 calc R U . . .
C141 C 0.3265(3) 0.7412(3) 0.7002(3) 0.0388(11) Uani 1 1 d . . . . .
H141 H 0.2780 0.7161 0.7113 0.047 Uiso 1 1 calc R U . . .
C142 C 0.4402(3) 0.7746(2) 0.7290(2) 0.0371(11) Uani 1 1 d . . . . .
H142 H 0.4677 0.7728 0.7600 0.044 Uiso 1 1 calc R U . . .
C143 C 0.4728(3) 0.8134(2) 0.6652(2) 0.0291(9) Uani 1 1 d . . . . .
H143 H 0.5228 0.8365 0.6532 0.035 Uiso 1 1 calc R U . . .
C144 C 0.3669(3) 0.7388(3) 0.7463(3) 0.0417(12) Uani 1 1 d . . . . .
H144 H 0.3450 0.7131 0.7890 0.050 Uiso 1 1 calc R U . . .
C145 C 0.3364(3) 0.9342(2) 0.5969(2) 0.0262(8) Uani 1 1 d . . . . .
H145 H 0.3160 0.9171 0.6435 0.031 Uiso 1 1 calc R U . . .
C146 C 0.9449(3) 0.7800(3) 0.2604(2) 0.0383(11) Uani 1 1 d . . . . .
H146 H 0.9975 0.7620 0.2426 0.046 Uiso 1 1 calc R U . . .
C147 C 0.9252(3) 0.8235(2) 0.3140(3) 0.0337(10) Uani 1 1 d . . . . .
H147 H 0.9647 0.8347 0.3318 0.040 Uiso 1 1 calc R U . . .
C148 C 0.8086(3) 0.7906(2) 0.2599(2) 0.0332(10) Uani 1 1 d . . . . .
H148 H 0.7695 0.7790 0.2417 0.040 Uiso 1 1 calc R U . . .
C149 C 0.7877(3) 0.8349(2) 0.3132(2) 0.0252(8) Uani 1 1 d . . . . .
C150 C 0.6936(2) 0.9185(2) 0.2899(2) 0.0232(8) Uani 1 1 d . . . . .
C151 C 0.7508(3) 0.9342(2) 0.2194(2) 0.0280(9) Uani 1 1 d . . . . .
H151 H 0.8034 0.9169 0.1993 0.034 Uiso 1 1 calc R U . . .
C152 C 0.7136(3) 0.9787(2) 0.1880(2) 0.0283(9) Uani 1 1 d . . . . .
H152 H 0.7356 0.9975 0.1421 0.034 Uiso 1 1 calc R U . . .
C153 C 0.6332(3) 0.9919(2) 0.2390(2) 0.0239(8) Uani 1 1 d . . . . .
C154 C 0.3010(3) 0.9818(2) 0.5669(2) 0.0268(9) Uani 1 1 d . . . . .
H154 H 0.2519 1.0039 0.5891 0.032 Uiso 1 1 calc R U . . .
C155 C 0.6496(2) 0.8497(2) 0.4047(2) 0.0244(8) Uani 1 1 d . . . . .
C156 C 0.6579(3) 0.7920(2) 0.4485(2) 0.0291(9) Uani 1 1 d . . . . .
H156 H 0.7022 0.7625 0.4384 0.035 Uiso 1 1 calc R U . . .
C157 C 0.5889(3) 0.7887(2) 0.5076(2) 0.0281(9) Uani 1 1 d . . . . .
H157 H 0.5766 0.7560 0.5451 0.034 Uiso 1 1 calc R U . . .
C158 C 0.5384(2) 0.8452(2) 0.5013(2) 0.0239(8) Uani 1 1 d . . . . .
C159 C 0.5731(3) 1.0316(2) 0.2254(2) 0.0257(8) Uani 1 1 d . . . . .
C160 C 0.5950(3) 1.0615(2) 0.1517(2) 0.0346(10) Uani 1 1 d . . . . .
C161 C 0.2542(9) 0.0989(8) -0.0249(9) 0.070(4) Uiso 0.5 1 d D . P A 1
C162 C 0.2552(9) 0.0438(8) 0.0241(8) 0.066(4) Uiso 0.5 1 d D . P A 1
C163 C 0.1967(7) -0.0023(6) 0.0648(6) 0.049(3) Uiso 0.5 1 d D . P A 1
C164 C 0.1825(11) 0.0892(10) -0.0381(10) 0.087(5) Uiso 0.5 1 d D . P A 1
C165 C 0.1221(7) 0.0530(8) -0.0100(7) 0.041(3) Uiso 0.5 1 d D . P A 1
C166 C 0.1218(9) 0.0018(9) 0.0476(8) 0.084(5) Uiso 0.5 1 d D . P A 1
C167 C 0.2573(7) 0.0395(6) 0.1366(6) 0.048(3) Uiso 0.5 1 d . . P A 1
C168 C 0.2287(16) 0.0086(15) 0.1183(11) 0.119(9) Uiso 0.5 1 d D . P A 1
C169 C 0.1397(14) 0.1684(11) -0.0487(11) 0.090(5) Uiso 0.5 1 d D . P A 1
C170 C 0.2829(9) 0.1641(7) -0.0245(8) 0.062(3) Uiso 0.5 1 d D . P A 1
C171 C 0.2176(12) 0.2019(10) -0.0453(10) 0.084(5) Uiso 0.5 1 d . . P A 1
C172 C 0.0644(13) 0.2082(14) -0.0249(13) 0.102(8) Uiso 0.5 1 d D . P A 1
C173 C 0.0058(9) 0.1377(7) 0.0118(7) 0.058(3) Uiso 0.5 1 d D . P A 1
C174 C 0.0334(8) 0.0706(6) 0.0212(7) 0.061(3) Uiso 0.5 1 d D . P A 1
C175 C 0.0564(7) -0.0134(6) 0.1065(6) 0.051(3) Uiso 0.5 1 d D . P A 1
C176 C -0.0026(8) 0.0295(6) 0.0844(6) 0.046(3) Uiso 0.5 1 d D . P A 1
C177 C 0.2879(10) 0.0691(7) 0.0719(8) 0.063(4) Uiso 0.5 1 d D . P A 1
C178 C 0.2576(8) 0.0826(7) 0.1898(7) 0.051(3) Uiso 0.5 1 d D . P A 1
C179 C 0.1973(11) 0.0688(10) 0.2586(9) 0.083(5) Uiso 0.5 1 d D . P A 1
C180 C 0.1374(14) 0.0180(10) 0.2697(10) 0.084(5) Uiso 0.5 1 d D . P A 1
C181 C 0.1535(13) -0.0174(11) 0.1691(14) 0.090(6) Uiso 0.5 1 d D . P A 1
C182 C 0.0714(10) -0.0299(8) 0.1657(8) 0.071(4) Uiso 0.5 1 d D . P A 1
C183 C -0.0275(10) -0.0106(8) 0.2207(9) 0.067(4) Uiso 0.5 1 d . . P A 1
C184 C -0.0274(11) 0.0071(9) 0.3016(10) 0.066(4) Uiso 0.5 1 d . . P A 1
C185 C -0.0738(10) 0.0192(9) 0.1994(8) 0.066(4) Uiso 0.5 1 d . . P A 1
C186 C -0.0844(7) 0.0628(6) 0.1403(5) 0.039(2) Uiso 0.5 1 d . . P A 1
C187 C -0.1056(7) 0.1360(7) 0.1297(6) 0.038(3) Uiso 0.5 1 d D . P A 1
C188 C -0.0550(10) 0.1722(9) 0.0647(8) 0.069(5) Uiso 0.5 1 d D . P A 1
C189 C -0.0221(11) 0.2413(8) 0.0591(8) 0.062(4) Uiso 0.5 1 d D . P A 1
C190 C 0.0411(6) 0.2456(6) 0.0053(6) 0.041(2) Uiso 0.5 1 d D . P A 1
C191 C 0.1099(10) 0.2825(9) 0.0062(9) 0.068(4) Uiso 0.5 1 d D . P A 1
C192 C 0.2090(13) 0.2671(10) -0.0118(9) 0.079(5) Uiso 0.5 1 d D . P A 1
C193 C 0.2390(10) 0.2858(9) 0.0428(9) 0.074(5) Uiso 0.5 1 d D . P A 1
C194 C 0.2580(9) 0.2678(7) 0.1094(7) 0.057(3) Uiso 0.5 1 d D . P A 1
C195 C 0.2971(11) 0.1996(8) 0.1142(9) 0.080(5) Uiso 0.5 1 d D . P A 1
C196 C 0.3127(10) 0.1402(8) 0.0695(9) 0.071(4) Uiso 0.5 1 d D . P A 1
C197 C 0.3110(11) 0.1778(10) 0.0188(10) 0.075(4) Uiso 0.5 1 d . . P A 1
C198 C 0.2137(8) 0.2793(6) 0.1832(7) 0.039(3) Uiso 0.5 1 d D . P A 1
C199 C 0.1698(10) 0.3217(7) 0.0784(8) 0.055(4) Uiso 0.5 1 d D . P A 1
C200 C 0.1630(10) 0.3175(8) 0.1635(9) 0.065(4) Uiso 0.5 1 d D . P A 1
C201 C 0.2805(10) 0.1537(7) 0.1745(9) 0.064(4) Uiso 0.5 1 d D . P A 1
C202 C 0.2243(6) 0.1725(5) 0.2542(5) 0.0290(19) Uiso 0.5 1 d . . P A 1
C203 C 0.2015(6) 0.2415(5) 0.2454(5) 0.0294(18) Uiso 0.5 1 d . . P A 1
C204 C 0.1853(14) 0.1317(9) 0.2902(12) 0.100(7) Uiso 0.5 1 d D . P A 1
C205 C 0.1329(8) 0.0779(6) 0.3173(7) 0.054(3) Uiso 0.5 1 d D . P A 1
C206 C 0.0484(9) 0.0557(9) 0.3488(8) 0.059(3) Uiso 0.5 1 d . . P A 1
C208 C 0.0138(8) 0.1765(6) 0.3707(6) 0.045(2) Uiso 0.5 1 d D . P A 1
C207 C -0.0171(8) 0.1139(7) 0.3765(7) 0.056(3) Uiso 0.5 1 d . . P A 1
C209 C 0.0969(8) 0.2000(6) 0.3408(6) 0.039(2) Uiso 0.5 1 d . . P A 1
C210 C 0.1259(7) 0.2508(6) 0.3001(6) 0.038(2) Uiso 0.5 1 d D . P A 1
C211 C -0.0408(8) 0.2236(8) 0.3533(8) 0.062(4) Uiso 0.5 1 d D . P A 1
C212 C -0.0090(9) 0.2824(8) 0.3080(8) 0.064(4) Uiso 0.5 1 d D . P A 1
C213 C 0.0755(6) 0.2969(6) 0.2773(6) 0.039(2) Uiso 0.5 1 d D . P A 1
C214 C 0.0810(14) 0.3228(12) 0.2180(12) 0.100(6) Uiso 0.5 1 d D . P A 1
C215 C 0.0219(8) 0.3271(6) 0.2047(7) 0.051(3) Uiso 0.5 1 d . . P A 1
C216 C -0.0423(9) 0.3005(8) 0.2542(8) 0.065(3) Uiso 0.5 1 d D . P A 1
C217 C -0.1080(9) 0.2558(8) 0.2615(9) 0.055(3) Uiso 0.5 1 d . . P A 1
C218 C -0.1218(9) 0.2267(9) 0.1845(7) 0.046(4) Uiso 0.5 1 d . . P A 1
C219 C -0.1439(11) 0.1573(10) 0.2023(10) 0.065(5) Uiso 0.5 1 d . . P A 1
C220 C -0.1421(7) 0.1888(7) 0.3022(6) 0.046(3) Uiso 0.5 1 d . . P A 1
C221 C -0.1026(10) 0.1773(9) 0.3515(9) 0.076(4) Uiso 0.5 1 d D . P A 1
C222 C -0.1484(8) 0.1241(10) 0.2598(7) 0.051(3) Uiso 0.5 1 d . . P A 1
C223 C -0.0666(8) 0.2625(7) 0.1185(6) 0.049(3) Uiso 0.5 1 d . . P A 1
C224 C 0.0875(7) 0.3206(6) 0.0753(6) 0.049(3) Uiso 0.5 1 d D . P A 1
C225 C 0.0018(9) 0.3126(8) 0.1103(8) 0.062(3) Uiso 0.5 1 d D . P A 1
C226 C 0.0469(14) 0.0212(13) 0.3193(13) 0.097(6) Uiso 0.5 1 d . . P A 1
C227 C -0.1155(10) 0.0505(9) 0.2587(8) 0.063(4) Uiso 0.5 1 d D . P A 1
C228 C 0.2949(11) 0.2387(9) 0.0500(11) 0.089(5) Uiso 0.5 1 d D . P A 1
C229 C -0.0800(10) 0.0369(9) 0.3073(8) 0.064(4) Uiso 0.5 1 d D . P A 1
C230 C -0.0832(8) 0.0932(7) 0.3537(7) 0.049(3) Uiso 0.5 1 d . . P A 1
C1' C 0.2781(9) 0.2410(8) 0.1238(7) 0.053(3) Uiso 0.5 1 d . . P B 2
C2' C 0.1400(13) 0.3290(9) 0.0967(11) 0.069(4) Uiso 0.5 1 d . . P B 2
C3' C 0.2915(12) 0.2065(11) 0.0010(11) 0.086(5) Uiso 0.5 1 d . . P B 2
C4' C 0.3069(9) 0.1620(8) 0.1292(9) 0.060(3) Uiso 0.5 1 d . . P B 2
C5' C 0.3129(12) 0.0953(12) 0.0787(11) 0.085(5) Uiso 0.5 1 d . . P B 2
C6' C 0.2498(10) 0.2593(8) 0.0041(9) 0.069(4) Uiso 0.5 1 d . . P B 2
C7' C 0.2521(9) 0.1416(8) -0.0400(7) 0.057(3) Uiso 0.5 1 d . . P B 2
C8' C -0.1564(9) 0.1528(9) 0.2588(8) 0.054(4) Uiso 0.5 1 d . . P B 2
C9' C -0.1353(8) 0.0786(9) 0.2636(6) 0.048(3) Uiso 0.5 1 d . . P B 2
C10' C -0.1160(8) 0.2301(8) 0.3000(8) 0.055(3) Uiso 0.5 1 d . . P B 2
C11' C 0.0562(14) 0.1278(11) -0.0227(11) 0.096(6) Uiso 0.5 1 d . . P B 2
C12' C 0.2222(13) 0.3006(10) 0.0656(11) 0.073(5) Uiso 0.5 1 d . . P B 2
C13' C -0.0938(8) 0.1286(8) 0.3591(7) 0.053(3) Uiso 0.5 1 d . . P B 2
C14' C -0.0524(7) 0.2545(6) 0.3264(6) 0.043(2) Uiso 0.5 1 d . . P B 2
C15' C 0.0453(9) 0.0939(8) 0.3586(7) 0.056(3) Uiso 0.5 1 d . . P B 2
C16' C -0.1023(10) 0.0637(9) 0.3233(8) 0.065(4) Uiso 0.5 1 d . . P B 2
C17' C 0.0123(6) -0.0190(5) 0.1826(5) 0.033(2) Uiso 0.5 1 d . . P B 2
C18' C 0.1845(8) 0.2619(6) -0.0257(6) 0.042(2) Uiso 0.5 1 d . . P B 2
C19' C 0.0539(13) 0.0089(10) 0.0583(11) 0.089(5) Uiso 0.5 1 d . . P B 2
C20' C -0.0505(13) 0.0266(10) 0.1384(11) 0.089(5) Uiso 0.5 1 d . . P B 2
C21' C 0.1955(12) 0.0235(10) 0.0237(11) 0.089(5) Uiso 0.5 1 d . . P B 2
C22' C 0.1031(16) 0.1435(12) 0.3440(12) 0.104(6) Uiso 0.5 1 d . . P B 2
C23' C 0.1646(12) 0.2040(10) -0.0543(10) 0.078(4) Uiso 0.5 1 d . . P B 2
C24' C -0.0703(11) 0.1481(10) 0.0753(9) 0.066(4) Uiso 0.5 1 d . . P B 2
C25' C 0.0119(9) 0.2993(8) 0.2815(8) 0.056(3) Uiso 0.5 1 d . . P B 2
C26' C -0.0354(14) 0.2877(11) 0.1196(11) 0.086(5) Uiso 0.5 1 d . . P B 2
C27' C -0.0392(9) 0.1957(9) 0.3639(8) 0.061(4) Uiso 0.5 1 d . . P B 2
C28' C 0.1409(11) -0.0157(9) 0.0884(9) 0.074(4) Uiso 0.5 1 d . . P B 2
C29' C 0.1239(11) 0.0899(10) -0.0326(9) 0.072(4) Uiso 0.5 1 d . . P B 2
C30' C -0.0256(11) 0.3167(9) 0.2018(9) 0.074(4) Uiso 0.5 1 d . . P B 2
C31' C 0.1261(12) 0.3041(10) 0.0202(10) 0.080(5) Uiso 0.5 1 d . . P B 2
C32' C 0.1219(11) 0.3242(7) 0.1908(9) 0.053(3) Uiso 0.5 1 d . . P B 2
C33' C 0.0317(19) -0.0213(14) 0.2311(15) 0.127(8) Uiso 0.5 1 d . . P B 2
C36' C 0.2532(11) 0.0673(11) 0.0009(11) 0.073(4) Uiso 0.5 1 d . . P B 2
C37' C -0.0117(11) 0.1028(11) 0.0275(10) 0.079(4) Uiso 0.5 1 d . . P B 2
C35' C 0.1747(11) 0.0405(10) 0.2623(8) 0.059(3) Uiso 0.5 1 d . . P B 2
C38' C 0.1909(11) -0.0078(7) 0.1355(8) 0.053(3) Uiso 0.5 1 d . . P B 2
C34' C 0.2376(8) 0.0596(7) 0.2059(7) 0.043(3) Uiso 0.5 1 d . . P B 2
C41' C -0.0217(11) 0.0484(10) 0.0683(10) 0.074(4) Uiso 0.5 1 d . . P B 2
C40' C 0.2998(17) 0.0915(15) 0.0285(16) 0.127(8) Uiso 0.5 1 d . . P B 2
C39' C -0.1377(11) 0.1545(10) 0.3147(9) 0.074(4) Uiso 0.5 1 d . . P B 2
C42' C 0.0776(9) 0.1833(8) -0.0312(7) 0.048(3) Uiso 0.5 1 d . . P B 2
C44' C 0.1109(16) 0.0318(14) 0.0081(15) 0.104(8) Uiso 0.5 1 d . . P B 2
C43' C -0.1003(8) 0.2711(7) 0.2319(8) 0.048(3) Uiso 0.5 1 d . . P B 2
C45' C -0.1110(10) 0.1117(10) 0.1415(9) 0.063(4) Uiso 0.5 1 d . . P B 2
C46' C 0.1283(10) -0.0114(8) 0.2261(10) 0.064(3) Uiso 0.5 1 d . . P B 2
C47' C -0.0300(13) -0.0019(10) 0.2724(13) 0.084(5) Uiso 0.5 1 d . . P B 2
C50' C 0.0581(17) 0.2991(13) 0.0329(14) 0.117(7) Uiso 0.5 1 d . . P B 2
C49' C 0.317(3) 0.193(2) 0.061(3) 0.183(15) Uiso 0.5 1 d . . P B 2
C51' C -0.1368(8) 0.1788(9) 0.1881(7) 0.042(3) Uiso 0.5 1 d . . P B 2
C55' C 0.2288(12) 0.1988(12) 0.2339(11) 0.086(5) Uiso 0.5 1 d . . P B 2
C52' C -0.1074(9) 0.2474(8) 0.1819(7) 0.047(4) Uiso 0.5 1 d . . P B 2
C53' C 0.0988(12) 0.2705(10) 0.2923(9) 0.073(4) Uiso 0.5 1 d . . P B 2
C57' C 0.2668(7) 0.1321(7) 0.1988(7) 0.043(3) Uiso 0.5 1 d . . P B 2
C58' C 0.2364(12) 0.2638(10) 0.1718(10) 0.071(5) Uiso 0.5 1 d . . P B 2
C59' C 0.1579(10) 0.1405(7) 0.3158(8) 0.048(3) Uiso 0.5 1 d . . P B 2
C61' C -0.1030(12) 0.0475(10) 0.2072(10) 0.079(5) Uiso 0.5 1 d . . P B 2
C62' C 0.0123(8) 0.3220(7) 0.1446(8) 0.055(3) Uiso 0.5 1 d . . P B 2
C63' C 0.0257(10) 0.0044(7) 0.2997(8) 0.056(3) Uiso 0.5 1 d . . P B 2
C60' C 0.0581(17) 0.1988(12) 0.3511(13) 0.099(7) Uiso 0.5 1 d . . P B 2
C64' C -0.0083(18) 0.0721(15) 0.3598(14) 0.119(8) Uiso 0.5 1 d . . P B 2
C65' C 0.1853(12) 0.1460(10) -0.0552(9) 0.077(4) Uiso 0.5 1 d . . P B 2
C66' C -0.0487(11) 0.2218(10) 0.0609(9) 0.067(4) Uiso 0.5 1 d . . P B 2
C67' C 0.1014(9) -0.0038(7) 0.2632(8) 0.056(3) Uiso 0.5 1 d . . P B 2
C70' C 0.1103(11) 0.3345(9) 0.1466(10) 0.074(4) Uiso 0.5 1 d . . P B 2
C68' C 0.1563(15) 0.2985(12) 0.2156(12) 0.101(6) Uiso 0.5 1 d . . P B 2
C69' C 0.1138(10) -0.0253(8) 0.1952(8) 0.059(3) Uiso 0.5 1 d . . P B 2


_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
Zn1 N1 2.030(3) . ?
Zn1 N4 2.033(3) . ?
Zn1 N2 2.048(3) . ?
Zn1 N3 2.049(3) . ?
Zn2 N5 2.026(3) . ?
Zn2 N7 2.033(3) . ?
Zn2 N6 2.044(3) . ?
Zn2 N8 2.050(3) . ?
S1 C49 1.541(6) . ?
S2 C49 1.543(6) . ?
S3 C126 1.514(9) . ?
S4 C126 1.506(9) . ?
N1 C101 1.374(5) . ?
N1 C130 1.376(5) . ?
N2 C77 1.366(5) . ?
N2 C131 1.371(5) . ?
N3 C93 1.370(5) . ?
N3 C90 1.379(5) . ?
N4 C78 1.370(5) . ?
N4 C79 1.377(5) . ?
N5 C153 1.375(5) . ?
N5 C150 1.375(5) . ?
N6 C158 1.380(5) . ?
N6 C155 1.379(5) . ?
N7 C137 1.372(5) . ?
N7 C120 1.378(5) . ?
N8 C110 1.371(5) . ?
N8 C112 1.379(5) . ?
C1 C14 1.370(11) . ?
C1 C66 1.392(13) . ?
C1 C32 1.533(13) . ?
C2 C55 1.401(14) . ?
C2 C63 1.426(13) . ?
C2 C14 1.472(12) . ?
C3 C33 1.380(10) . ?
C3 C31 1.425(12) . ?
C3 C42 1.446(10) . ?
C4 C105 1.383(6) . ?
C4 C104 1.403(6) . ?
C4 C103 1.486(5) . ?
C5 C43 1.395(16) . ?
C5 C24 1.434(16) . ?
C5 C70 1.456(13) . ?
C6 C46 1.320(12) . ?
C6 C34 1.425(12) . ?
C6 C59 1.447(12) . ?
C7 C133 1.354(10) . ?
C7 C127 1.391(8) . ?
C8 C52 1.371(12) . ?
C8 C66 1.455(10) . ?
C8 C28 1.481(11) . ?
C9 C150 1.400(6) . ?
C9 C155 1.405(6) . ?
C9 C149 1.489(6) . ?
C10 C52 1.324(11) . ?
C10 C123 1.468(10) . ?
C10 C12 1.518(12) . ?
C11 C20 1.365(13) . ?
C11 C135 1.381(13) . ?
C12 C16 1.314(12) . ?
C12 C121 1.480(11) . ?
C13 C15 1.425(12) . ?
C13 C30 1.427(11) . ?
C13 C18 1.468(10) . ?
C14 C68 1.370(14) . ?
C15 C22 1.440(11) . ?
C15 C25 1.447(12) . ?
C16 C51 1.338(15) . ?
C16 C38 1.548(16) . ?
C17 C60 1.335(12) . ?
C17 C65 1.393(12) . ?
C17 C58 1.522(11) . ?
C18 C122 1.405(9) . ?
C18 C21 1.410(9) . ?
C19 C51 1.430(14) . ?
C19 C50 1.463(13) . ?
C19 C22 1.460(12) . ?
C20 C134 1.403(8) . ?
C21 C42 1.411(9) . ?
C21 C41 1.430(10) . ?
C22 C121 1.358(10) . ?
C23 C65 1.369(13) . ?
C23 C26 1.369(15) . ?
C23 C50 1.437(14) . ?
C24 C44 1.405(15) . ?
C24 C33 1.445(12) . ?
C25 C58 1.393(13) . ?
C25 C50 1.546(14) . ?
C26 C45 1.295(13) . ?
C26 C54 1.591(16) . ?
C27 C29 1.400(11) . ?
C27 C47 1.407(11) . ?
C27 C46 1.435(11) . ?
C28 C57 1.337(12) . ?
C28 C124 1.470(9) . ?
C29 C63 1.409(10) . ?
C29 C36 1.452(11) . ?
C30 C62 1.363(13) . ?
C30 C40 1.530(14) . ?
C31 C43 1.341(14) . ?
C31 C41 1.612(14) . ?
C32 C38 1.393(14) . ?
C32 C52 1.419(11) . ?
C33 C57 1.359(12) . ?
C34 C60 1.412(12) . ?
C34 C36 1.442(11) . ?
C35 C125 1.360(13) . ?
C35 C44 1.389(14) . ?
C35 C57 1.536(13) . ?
C36 C64 1.396(12) . ?
C37 C70 1.333(13) . ?
C37 C61 1.463(13) . ?
C37 C46 1.507(13) . ?
C38 C67 1.376(14) . ?
C39 C53 1.378(16) . ?
C39 C69 1.430(16) . ?
C39 C62 1.512(14) . ?
C40 C58 1.363(14) . ?
C40 C69 1.492(13) . ?
C41 C62 1.320(13) . ?
C42 C124 1.413(10) . ?
C43 C53 1.426(14) . ?
C44 C61 1.321(12) . ?
C45 C67 1.499(15) . ?
C45 C51 1.519(15) . ?
C47 C55 1.401(12) . ?
C47 C61 1.454(13) . ?
C48 C59 1.355(13) . ?
C48 C70 1.435(13) . ?
C48 C53 1.444(15) . ?
C54 C71 1.305(15) . ?
C54 C64 1.385(14) . ?
C55 C125 1.558(13) . ?
C56 C69 1.320(13) . ?
C56 C59 1.429(14) . ?
C56 C60 1.504(13) . ?
C63 C71 1.396(14) . ?
C64 C65 1.515(13) . ?
C66 C125 1.379(12) . ?
C67 C68 1.333(15) . ?
C68 C71 1.562(14) . ?
C72 C147 1.388(6) . ?
C72 C149 1.395(6) . ?
C73 C146 1.370(8) . ?
C73 C148 1.387(7) . ?
C74 C133 1.385(9) . ?
C74 C132 1.387(7) . ?
C75 C76 1.350(6) . ?
C75 C77 1.442(5) . ?
C76 C131 1.437(6) . ?
C77 C82 1.403(6) . ?
C78 C82 1.405(5) . ?
C78 C81 1.443(5) . ?
C79 C89 1.403(6) . ?
C79 C80 1.444(6) . ?
C80 C81 1.352(6) . ?
C82 C83 1.487(5) . ?
C83 C84 1.385(6) . ?
C83 C88 1.403(6) . ?
C84 C85 1.389(6) . ?
C85 C86 1.371(7) . ?
C86 C87 1.375(7) . ?
C87 C88 1.384(6) . ?
C89 C90 1.409(6) . ?
C89 C94 1.495(5) . ?
C90 C91 1.431(6) . ?
C91 C92 1.352(6) . ?
C92 C93 1.437(5) . ?
C93 C103 1.411(5) . ?
C94 C99 1.393(6) . ?
C94 C95 1.396(7) . ?
C95 C97 1.395(6) . ?
C96 C97 1.380(8) . ?
C96 C98 1.390(8) . ?
C98 C99 1.397(6) . ?
C100 C102 1.351(6) . ?
C100 C130 1.441(5) . ?
C101 C103 1.402(5) . ?
C101 C102 1.453(6) . ?
C104 C106 1.385(6) . ?
C105 C107 1.386(6) . ?
C106 C108 1.375(8) . ?
C107 C108 1.378(8) . ?
C109 C120 1.398(6) . ?
C109 C110 1.409(6) . ?
C109 C114 1.496(6) . ?
C110 C113 1.440(6) . ?
C111 C113 1.352(7) . ?
C111 C112 1.435(6) . ?
C112 C159 1.397(6) . ?
C114 C119 1.392(7) . ?
C114 C115 1.396(7) . ?
C115 C116 1.389(7) . ?
C116 C117 1.380(9) . ?
C117 C118 1.380(9) . ?
C118 C119 1.391(7) . ?
C120 C154 1.438(6) . ?
C121 C122 1.445(9) . ?
C122 C123 1.421(9) . ?
C123 C124 1.406(9) . ?
C127 C128 1.362(7) . ?
C128 C132 1.402(7) . ?
C128 C129 1.498(5) . ?
C129 C130 1.395(5) . ?
C129 C131 1.397(6) . ?
C134 C160 1.383(8) . ?
C135 C136 1.393(9) . ?
C136 C160 1.391(8) . ?
C137 C138 1.414(6) . ?
C137 C145 1.439(6) . ?
C138 C158 1.399(6) . ?
C138 C139 1.493(6) . ?
C139 C140 1.394(6) . ?
C139 C143 1.394(6) . ?
C140 C141 1.387(6) . ?
C141 C144 1.377(8) . ?
C142 C144 1.385(8) . ?
C142 C143 1.395(6) . ?
C145 C154 1.347(6) . ?
C146 C147 1.391(7) . ?
C148 C149 1.397(6) . ?
C150 C151 1.441(6) . ?
C151 C152 1.347(6) . ?
C152 C153 1.444(6) . ?
C153 C159 1.396(6) . ?
C155 C156 1.436(6) . ?
C156 C157 1.359(6) . ?
C157 C158 1.437(6) . ?
C159 C160 1.497(6) . ?
C161 C170 1.388(15) . ?
C161 C164 1.395(16) . ?
C161 C162 1.430(15) . ?
C162 C163 1.360(15) . ?
C162 C177 1.431(16) . ?
C162 C168 1.90(3) . ?
C163 C168 1.438(17) . ?
C163 C166 1.477(15) . ?
C163 C181 2.00(3) . ?
C164 C165 1.21(2) . ?
C164 C169 1.75(3) . ?
C165 C174 1.488(14) . ?
C165 C166 1.496(16) . ?
C166 C175 1.342(15) . ?
C167 C168 0.97(2) . ?
C167 C177 1.328(19) . ?
C167 C178 1.441(18) . ?
C167 C181 2.01(2) . ?
C168 C181 1.416(18) . ?
C168 C177 1.59(3) . ?
C169 C172 1.461(18) . ?
C169 C171 1.55(3) . ?
C170 C197 1.22(2) . ?
C170 C171 1.53(2) . ?
C171 C192 1.49(3) . ?
C172 C190 0.99(2) . ?
C172 C173 1.69(3) . ?
C172 C191 1.94(3) . ?
C172 C189 1.98(3) . ?
C173 C188 1.420(15) . ?
C173 C174 1.424(14) . ?
C174 C176 1.411(14) . ?
C175 C182 1.356(14) . ?
C175 C176 1.497(18) . ?
C176 C186 1.635(17) . ?
C177 C196 1.465(15) . ?
C178 C179 1.430(16) . ?
C178 C201 1.443(15) . ?
C179 C205 1.34(2) . ?
C179 C180 1.403(17) . ?
C179 C204 1.422(17) . ?
C180 C226 1.54(3) . ?
C180 C205 1.58(2) . ?
C180 C206 1.98(3) . ?
C181 C182 1.487(17) . ?
C182 C183 1.74(2) . ?
C183 C185 1.18(2) . ?
C183 C184 1.73(2) . ?
C183 C227 1.90(2) . ?
C183 C229 1.98(2) . ?
C184 C229 1.06(2) . ?
C184 C226 1.51(3) . ?
C185 C227 1.36(2) . ?
C185 C186 1.50(2) . ?
C186 C187 1.502(16) . ?
C187 C188 1.445(15) . ?
C187 C219 1.49(2) . ?
C188 C189 1.466(16) . ?
C189 C190 1.241(19) . ?
C189 C223 1.28(2) . ?
C190 C191 1.421(15) . ?
C191 C224 1.58(2) . ?
C191 C192 1.66(3) . ?
C192 C193 1.480(17) . ?
C193 C228 1.375(11) . ?
C193 C199 1.378(13) . ?
C193 C194 1.543(16) . ?
C194 C228 1.33(2) . ?
C194 C198 1.465(19) . ?
C194 C195 1.511(15) . ?
C194 C200 1.93(2) . ?
C195 C201 1.418(16) . ?
C195 C228 1.49(3) . ?
C195 C196 1.507(16) . ?
C195 C197 1.97(2) . ?
C196 C197 1.24(3) . ?
C196 C228 1.99(2) . ?
C197 C228 1.38(3) . ?
C198 C200 1.308(15) . ?
C198 C203 1.378(15) . ?
C199 C224 1.46(2) . ?
C199 C200 1.71(2) . ?
C200 C214 1.467(17) . ?
C201 C202 1.64(2) . ?
C202 C204 1.10(2) . ?
C202 C203 1.428(14) . ?
C203 C210 1.405(14) . ?
C204 C205 1.353(16) . ?
C205 C206 1.436(19) . ?
C205 C226 1.87(3) . ?
C206 C226 0.95(3) . ?
C206 C207 1.59(2) . ?
C208 C207 1.334(19) . ?
C208 C209 1.419(17) . ?
C208 C211 1.439(15) . ?
C207 C230 1.472(19) . ?
C209 C210 1.238(16) . ?
C210 C213 1.427(12) . ?
C211 C212 1.412(16) . ?
C211 C221 1.437(15) . ?
C212 C213 1.398(14) . ?
C212 C216 1.451(15) . ?
C213 C214 1.26(2) . ?
C214 C215 1.16(2) . ?
C215 C216 1.29(2) . ?
C215 C225 2.14(2) . ?
C216 C217 1.41(2) . ?
C217 C220 1.51(2) . ?
C217 C218 1.83(2) . ?
C218 C219 1.41(2) . ?
C218 C223 1.476(19) . ?
C219 C222 1.29(2) . ?
C220 C221 1.43(2) . ?
C220 C222 1.63(2) . ?
C221 C230 1.69(2) . ?
C222 C227 1.55(2) . ?
C223 C225 1.514(19) . ?
C224 C225 1.406(15) . ?
C227 C229 1.368(15) . ?
C229 C230 1.51(2) . ?
C1' C58' 1.11(2) . ?
C1' C49' 1.60(5) . ?
C1' C4' 1.64(2) . ?
C2' C70' 0.98(2) . ?
C2' C12' 1.46(3) . ?
C2' C31' 1.79(3) . ?
C2' C32' 1.84(2) . ?
C3' C6' 1.25(3) . ?
C3' C49' 1.48(5) . ?
C3' C7' 1.86(2) . ?
C4' C57' 1.426(19) . ?
C4' C49' 1.43(5) . ?
C4' C5' 1.72(3) . ?
C5' C40' 1.15(3) . ?
C5' C49' 1.93(5) . ?
C6' C12' 1.49(3) . ?
C6' C18' 1.48(2) . ?
C7' C65' 1.32(2) . ?
C7' C36' 1.63(2) . ?
C7' C23' 2.04(2) . ?
C8' C39' 1.31(2) . ?
C8' C51' 1.42(2) . ?
C8' C9' 1.51(2) . ?
C9' C61' 1.29(2) . ?
C9' C16' 1.55(2) . ?
C9' C39' 1.89(2) . ?
C10' C43' 1.498(18) . ?
C10' C14' 1.506(17) . ?
C10' C39' 1.52(2) . ?
C11' C42' 1.14(2) . ?
C11' C37' 1.32(3) . ?
C11' C29' 1.35(3) . ?
C13' C39' 1.46(2) . ?
C13' C16' 1.56(2) . ?
C13' C27' 1.67(2) . ?
C13' C64' 1.85(3) . ?
C14' C27' 1.41(2) . ?
C14' C25' 1.425(19) . ?
C15' C64' 1.03(3) . ?
C15' C22' 1.35(3) . ?
C15' C59' 2.03(2) . ?
C16' C47' 1.88(3) . ?
C16' C39' 1.90(3) . ?
C17' C33' 1.17(3) . ?
C17' C47' 1.78(3) . ?
C17' C20' 1.85(2) . ?
C17' C69' 1.884(19) . ?
C18' C31' 1.42(2) . ?
C18' C23' 1.43(2) . ?
C19' C44' 1.20(3) . ?
C19' C41' 1.48(3) . ?
C19' C28' 1.89(3) . ?
C19' C20' 2.00(3) . ?
C20' C41' 1.38(3) . ?
C20' C61' 1.46(3) . ?
C20' C45' 1.96(3) . ?
C21' C36' 1.26(3) . ?
C21' C28' 1.49(3) . ?
C21' C44' 1.63(3) . ?
C22' C59' 0.92(2) . ?
C22' C60' 1.32(3) . ?
C23' C65' 1.19(3) . ?
C23' C42' 1.47(2) . ?
C24' C45' 1.43(2) . ?
C24' C37' 1.48(2) . ?
C24' C66' 1.49(3) . ?
C25' C53' 1.70(3) . ?
C25' C30' 1.99(2) . ?
C26' C62' 1.34(3) . ?
C26' C50' 1.93(3) . ?
C26' C52' 1.59(3) . ?
C26' C30' 1.90(3) . ?
C27' C60' 1.62(3) . ?
C28' C38' 1.55(2) . ?
C29' C44' 1.34(3) . ?
C29' C65' 1.48(3) . ?
C29' C42' 2.00(3) . ?
C30' C62' 1.12(2) . ?
C30' C43' 1.50(2) . ?
C31' C50' 1.12(3) . ?
C32' C70' 1.01(2) . ?
C32' C68' 1.03(2) . ?
C33' C47' 1.18(3) . ?
C33' C69' 1.35(3) . ?
C33' C63' 1.51(3) . ?
C33' C67' 1.64(3) . ?
C33' C46' 1.67(3) . ?
C36' C40' 1.27(3) . ?
C37' C41' 1.28(3) . ?
C35' C34' 1.30(2) . ?
C35' C67' 1.56(2) . ?
C35' C46' 1.69(3) . ?
C38' C69' 1.47(2) . ?
C38' C46' 1.78(2) . ?
C34' C57' 1.504(17) . ?
C42' C65' 1.91(2) . ?
C43' C52' 1.213(19) . ?
C45' C51' 1.65(2) . ?
C45' C61' 1.82(3) . ?
C46' C67' 0.760(17) . ?
C46' C69' 0.836(18) . ?
C46' C63' 1.91(2) . ?
C47' C63' 1.30(3) . ?
C51' C52' 1.43(2) . ?
C55' C57' 1.57(2) . ?
C55' C58' 1.71(3) . ?
C55' C59' 1.98(3) . ?
C53' C68' 1.59(3) . ?
C53' C60' 1.76(3) . ?
C58' C68' 1.54(3) . ?
C59' C60' 2.00(3) . ?
C62' C70' 1.75(2) . ?
C63' C67' 1.27(2) . ?
C63' C64' 1.83(3) . ?
C67' C69' 1.44(2) . ?
C70' C68' 1.96(3) . ?

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
N1 Zn1 N4 179.70(13) . . ?
N1 Zn1 N2 89.80(13) . . ?
N4 Zn1 N2 89.93(13) . . ?
N1 Zn1 N3 90.34(13) . . ?
N4 Zn1 N3 89.93(13) . . ?
N2 Zn1 N3 177.16(13) . . ?
N5 Zn2 N7 176.91(14) . . ?
N5 Zn2 N6 90.57(14) . . ?
N7 Zn2 N6 89.64(13) . . ?
N5 Zn2 N8 89.67(14) . . ?
N7 Zn2 N8 89.74(14) . . ?
N6 Zn2 N8 173.06(14) . . ?
C101 N1 C130 106.6(3) . . ?
C101 N1 Zn1 126.5(3) . . ?
C130 N1 Zn1 126.7(3) . . ?
C77 N2 C131 106.9(3) . . ?
C77 N2 Zn1 126.4(3) . . ?
C131 N2 Zn1 126.3(3) . . ?
C93 N3 C90 106.5(3) . . ?
C93 N3 Zn1 125.2(3) . . ?
C90 N3 Zn1 125.9(3) . . ?
C78 N4 C79 106.7(3) . . ?
C78 N4 Zn1 126.5(3) . . ?
C79 N4 Zn1 126.6(3) . . ?
C153 N5 C150 106.3(3) . . ?
C153 N5 Zn2 127.3(3) . . ?
C150 N5 Zn2 126.4(3) . . ?
C158 N6 C155 106.2(3) . . ?
C158 N6 Zn2 126.9(3) . . ?
C155 N6 Zn2 126.1(3) . . ?
C137 N7 C120 106.3(3) . . ?
C137 N7 Zn2 126.7(3) . . ?
C120 N7 Zn2 126.8(3) . . ?
C110 N8 C112 106.8(3) . . ?
C110 N8 Zn2 126.5(3) . . ?
C112 N8 Zn2 126.3(3) . . ?
C14 C1 C66 127.9(9) . . ?
C14 C1 C32 115.9(9) . . ?
C66 C1 C32 103.7(7) . . ?
C55 C2 C63 121.5(8) . . ?
C55 C2 C14 119.7(8) . . ?
C63 C2 C14 109.2(9) . . ?
C33 C3 C31 119.8(8) . . ?
C33 C3 C42 117.2(7) . . ?
C31 C3 C42 111.1(7) . . ?
C105 C4 C104 118.1(4) . . ?
C105 C4 C103 121.4(4) . . ?
C104 C4 C103 120.5(4) . . ?
C43 C5 C24 121.9(9) . . ?
C43 C5 C70 107.0(11) . . ?
C24 C5 C70 120.5(12) . . ?
C46 C6 C34 121.5(8) . . ?
C46 C6 C59 122.1(9) . . ?
C34 C6 C59 105.4(8) . . ?
C133 C7 C127 120.8(6) . . ?
C52 C8 C66 107.8(8) . . ?
C52 C8 C28 123.3(6) . . ?
C66 C8 C28 119.8(7) . . ?
C150 C9 C155 125.6(4) . . ?
C150 C9 C149 116.2(4) . . ?
C155 C9 C149 118.3(4) . . ?
C52 C10 C123 119.4(8) . . ?
C52 C10 C12 120.3(8) . . ?
C123 C10 C12 108.9(6) . . ?
C20 C11 C135 120.0(6) . . ?
C16 C12 C121 121.1(10) . . ?
C16 C12 C10 122.8(10) . . ?
C121 C12 C10 103.9(6) . . ?
C15 C13 C30 115.6(8) . . ?
C15 C13 C18 118.8(6) . . ?
C30 C13 C18 118.0(7) . . ?
C68 C14 C1 123.7(9) . . ?
C68 C14 C2 109.2(8) . . ?
C1 C14 C2 115.2(9) . . ?
C13 C15 C22 120.3(7) . . ?
C13 C15 C25 122.9(8) . . ?
C22 C15 C25 107.9(8) . . ?
C12 C16 C51 124.1(13) . . ?
C12 C16 C38 117.2(11) . . ?
C51 C16 C38 106.4(10) . . ?
C60 C17 C65 121.5(9) . . ?
C60 C17 C58 117.3(8) . . ?
C65 C17 C58 114.6(8) . . ?
C122 C18 C21 118.0(6) . . ?
C122 C18 C13 118.4(6) . . ?
C21 C18 C13 116.1(6) . . ?
C51 C19 C50 118.5(9) . . ?
C51 C19 C22 121.2(8) . . ?
C50 C19 C22 107.2(8) . . ?
C11 C20 C134 120.3(8) . . ?
C18 C21 C42 120.2(6) . . ?
C18 C21 C41 119.8(7) . . ?
C42 C21 C41 109.9(7) . . ?
C121 C22 C15 120.4(7) . . ?
C121 C22 C19 117.7(8) . . ?
C15 C22 C19 111.1(7) . . ?
C65 C23 C26 118.8(11) . . ?
C65 C23 C50 115.4(10) . . ?
C26 C23 C50 114.1(10) . . ?
C44 C24 C5 118.9(9) . . ?
C44 C24 C33 110.3(10) . . ?
C5 C24 C33 117.5(9) . . ?
C58 C25 C15 121.9(9) . . ?
C58 C25 C50 120.6(9) . . ?
C15 C25 C50 107.3(8) . . ?
C45 C26 C23 130.1(12) . . ?
C45 C26 C54 116.5(12) . . ?
C23 C26 C54 101.7(9) . . ?
C29 C27 C47 121.9(7) . . ?
C29 C27 C46 121.7(8) . . ?
C47 C27 C46 108.3(8) . . ?
C57 C28 C124 117.7(8) . . ?
C57 C28 C8 118.7(8) . . ?
C124 C28 C8 116.9(7) . . ?
C27 C29 C63 116.6(7) . . ?
C27 C29 C36 118.6(7) . . ?
C63 C29 C36 117.1(8) . . ?
C62 C30 C13 124.1(9) . . ?
C62 C30 C40 108.5(9) . . ?
C13 C30 C40 117.2(9) . . ?
C43 C31 C3 123.0(10) . . ?
C43 C31 C41 120.2(9) . . ?
C3 C31 C41 103.3(7) . . ?
C38 C32 C52 124.8(9) . . ?
C38 C32 C1 115.4(7) . . ?
C52 C32 C1 107.3(9) . . ?
C57 C33 C3 123.1(8) . . ?
C57 C33 C24 106.9(8) . . ?
C3 C33 C24 119.2(8) . . ?
C60 C34 C6 110.7(8) . . ?
C60 C34 C36 120.2(9) . . ?
C6 C34 C36 120.6(8) . . ?
C125 C35 C44 124.7(9) . . ?
C125 C35 C57 120.0(9) . . ?
C44 C35 C57 105.5(9) . . ?
C64 C36 C34 117.4(8) . . ?
C64 C36 C29 118.3(7) . . ?
C34 C36 C29 117.1(8) . . ?
C70 C37 C61 125.7(10) . . ?
C70 C37 C46 119.0(9) . . ?
C61 C37 C46 104.1(7) . . ?
C67 C38 C32 124.0(10) . . ?
C67 C38 C16 107.0(11) . . ?
C32 C38 C16 116.3(9) . . ?
C53 C39 C69 120.7(9) . . ?
C53 C39 C62 121.4(11) . . ?
C69 C39 C62 104.7(11) . . ?
C58 C40 C69 121.1(9) . . ?
C58 C40 C30 124.5(8) . . ?
C69 C40 C30 104.1(9) . . ?
C62 C41 C21 124.5(9) . . ?
C62 C41 C31 116.2(8) . . ?
C21 C41 C31 106.1(7) . . ?
C21 C42 C124 121.6(6) . . ?
C21 C42 C3 109.6(6) . . ?
C124 C42 C3 119.2(6) . . ?
C31 C43 C5 118.4(11) . . ?
C31 C43 C53 121.7(12) . . ?
C5 C43 C53 108.4(11) . . ?
C61 C44 C35 118.8(11) . . ?
C61 C44 C24 122.2(11) . . ?
C35 C44 C24 108.6(9) . . ?
C26 C45 C67 126.7(11) . . ?
C26 C45 C51 118.4(11) . . ?
C67 C45 C51 100.9(9) . . ?
C6 C46 C27 119.9(9) . . ?
C6 C46 C37 119.5(8) . . ?
C27 C46 C37 109.2(8) . . ?
C55 C47 C27 121.1(9) . . ?
C55 C47 C61 121.3(8) . . ?
C27 C47 C61 109.5(7) . . ?
C59 C48 C70 123.8(10) . . ?
C59 C48 C53 120.3(9) . . ?
C70 C48 C53 104.3(9) . . ?
S1 C49 S2 178.0(4) . . ?
C23 C50 C19 122.3(10) . . ?
C23 C50 C25 119.0(9) . . ?
C19 C50 C25 106.4(8) . . ?
C16 C51 C19 117.5(11) . . ?
C16 C51 C45 113.6(11) . . ?
C19 C51 C45 116.5(9) . . ?
C10 C52 C8 120.7(8) . . ?
C10 C52 C32 118.5(10) . . ?
C8 C52 C32 109.9(8) . . ?
C39 C53 C43 119.6(11) . . ?
C39 C53 C48 118.2(9) . . ?
C43 C53 C48 110.2(12) . . ?
C71 C54 C64 123.2(10) . . ?
C71 C54 C26 117.9(10) . . ?
C64 C54 C26 106.2(11) . . ?
C2 C55 C47 116.7(8) . . ?
C2 C55 C125 121.2(8) . . ?
C47 C55 C125 114.1(9) . . ?
C69 C56 C59 121.8(9) . . ?
C69 C56 C60 122.5(9) . . ?
C59 C56 C60 103.9(8) . . ?
C28 C57 C33 123.1(9) . . ?
C28 C57 C35 119.1(9) . . ?
C33 C57 C35 108.5(8) . . ?
C40 C58 C25 115.0(9) . . ?
C40 C58 C17 120.3(9) . . ?
C25 C58 C17 118.9(10) . . ?
C48 C59 C56 119.4(8) . . ?
C48 C59 C6 116.6(10) . . ?
C56 C59 C6 111.9(9) . . ?
C17 C60 C34 122.0(9) . . ?
C17 C60 C56 120.9(8) . . ?
C34 C60 C56 108.0(8) . . ?
C44 C61 C47 122.6(10) . . ?
C44 C61 C37 117.5(10) . . ?
C47 C61 C37 108.9(7) . . ?
C41 C62 C30 117.2(10) . . ?
C41 C62 C39 120.9(11) . . ?
C30 C62 C39 111.7(10) . . ?
C71 C63 C29 121.5(9) . . ?
C71 C63 C2 108.0(8) . . ?
C29 C63 C2 120.4(9) . . ?
C54 C64 C36 120.0(9) . . ?
C54 C64 C65 110.2(9) . . ?
C36 C64 C65 119.6(8) . . ?
C23 C65 C17 131.4(10) . . ?
C23 C65 C64 102.9(9) . . ?
C17 C65 C64 117.5(8) . . ?
C125 C66 C1 120.5(9) . . ?
C125 C66 C8 119.3(9) . . ?
C1 C66 C8 111.2(9) . . ?
C68 C67 C38 119.4(11) . . ?
C68 C67 C45 117.0(10) . . ?
C38 C67 C45 112.1(11) . . ?
C67 C68 C14 121.6(9) . . ?
C67 C68 C71 119.4(11) . . ?
C14 C68 C71 105.8(9) . . ?
C56 C69 C39 119.6(10) . . ?
C56 C69 C40 117.6(10) . . ?
C39 C69 C40 111.0(9) . . ?
C37 C70 C48 118.8(10) . . ?
C37 C70 C5 115.0(11) . . ?
C48 C70 C5 109.8(10) . . ?
C54 C71 C63 119.7(10) . . ?
C54 C71 C68 122.3(11) . . ?
C63 C71 C68 107.8(10) . . ?
C147 C72 C149 120.3(4) . . ?
C146 C73 C148 120.2(5) . . ?
C133 C74 C132 119.5(5) . . ?
C76 C75 C77 107.0(4) . . ?
C75 C76 C131 107.3(4) . . ?
N2 C77 C82 125.5(3) . . ?
N2 C77 C75 109.4(3) . . ?
C82 C77 C75 125.1(4) . . ?
N4 C78 C82 125.5(3) . . ?
N4 C78 C81 109.6(3) . . ?
C82 C78 C81 124.8(4) . . ?
N4 C79 C89 125.4(4) . . ?
N4 C79 C80 109.4(3) . . ?
C89 C79 C80 125.1(4) . . ?
C81 C80 C79 107.1(4) . . ?
C80 C81 C78 107.2(4) . . ?
C77 C82 C78 125.0(4) . . ?
C77 C82 C83 116.7(3) . . ?
C78 C82 C83 118.3(3) . . ?
C84 C83 C88 118.5(4) . . ?
C84 C83 C82 121.6(4) . . ?
C88 C83 C82 119.9(4) . . ?
C83 C84 C85 120.4(4) . . ?
C86 C85 C84 120.7(4) . . ?
C85 C86 C87 119.6(4) . . ?
C86 C87 C88 120.6(4) . . ?
C87 C88 C83 120.2(4) . . ?
C79 C89 C90 125.0(4) . . ?
C79 C89 C94 117.6(3) . . ?
C90 C89 C94 117.3(3) . . ?
N3 C90 C89 124.8(4) . . ?
N3 C90 C91 109.5(3) . . ?
C89 C90 C91 125.7(4) . . ?
C92 C91 C90 107.3(4) . . ?
C91 C92 C93 107.2(4) . . ?
N3 C93 C103 125.9(3) . . ?
N3 C93 C92 109.5(3) . . ?
C103 C93 C92 124.6(4) . . ?
C99 C94 C95 118.8(4) . . ?
C99 C94 C89 120.9(4) . . ?
C95 C94 C89 120.3(4) . . ?
C97 C95 C94 120.3(5) . . ?
C97 C96 C98 119.9(4) . . ?
C96 C97 C95 120.4(5) . . ?
C96 C98 C99 119.7(5) . . ?
C94 C99 C98 120.8(5) . . ?
C102 C100 C130 107.4(4) . . ?
N1 C101 C103 125.5(3) . . ?
N1 C101 C102 109.3(3) . . ?
C103 C101 C102 125.0(4) . . ?
C100 C102 C101 106.9(4) . . ?
C101 C103 C93 124.4(4) . . ?
C101 C103 C4 117.8(3) . . ?
C93 C103 C4 117.7(3) . . ?
C106 C104 C4 120.7(4) . . ?
C4 C105 C107 120.9(4) . . ?
C108 C106 C104 120.2(5) . . ?
C108 C107 C105 120.4(5) . . ?
C106 C108 C107 119.6(4) . . ?
C120 C109 C110 124.9(4) . . ?
C120 C109 C114 118.1(4) . . ?
C110 C109 C114 117.0(4) . . ?
N8 C110 C109 125.6(4) . . ?
N8 C110 C113 109.3(4) . . ?
C109 C110 C113 125.0(4) . . ?
C113 C111 C112 107.3(4) . . ?
N8 C112 C159 125.4(4) . . ?
N8 C112 C111 109.3(4) . . ?
C159 C112 C111 125.3(4) . . ?
C111 C113 C110 107.3(4) . . ?
C119 C114 C115 118.6(4) . . ?
C119 C114 C109 120.2(4) . . ?
C115 C114 C109 121.1(4) . . ?
C116 C115 C114 120.4(5) . . ?
C117 C116 C115 120.2(5) . . ?
C118 C117 C116 120.3(5) . . ?
C117 C118 C119 119.7(5) . . ?
C114 C119 C118 120.9(5) . . ?
N7 C120 C109 125.4(4) . . ?
N7 C120 C154 109.3(4) . . ?
C109 C120 C154 125.2(4) . . ?
C22 C121 C122 120.7(7) . . ?
C22 C121 C12 118.4(7) . . ?
C122 C121 C12 109.5(6) . . ?
C18 C122 C123 120.8(6) . . ?
C18 C122 C121 120.8(6) . . ?
C123 C122 C121 110.1(6) . . ?
C124 C123 C122 120.8(5) . . ?
C124 C123 C10 123.9(6) . . ?
C122 C123 C10 107.5(6) . . ?
C123 C124 C42 117.2(6) . . ?
C123 C124 C28 115.5(6) . . ?
C42 C124 C28 119.5(6) . . ?
C35 C125 C66 121.1(9) . . ?
C35 C125 C55 118.2(8) . . ?
C66 C125 C55 114.8(9) . . ?
S4 C126 S3 179.3(6) . . ?
C128 C127 C7 121.0(5) . . ?
C127 C128 C132 118.2(4) . . ?
C127 C128 C129 122.1(4) . . ?
C132 C128 C129 119.7(4) . . ?
C130 C129 C131 125.4(4) . . ?
C130 C129 C128 117.2(3) . . ?
C131 C129 C128 117.4(3) . . ?
N1 C130 C129 125.4(3) . . ?
N1 C130 C100 109.6(3) . . ?
C129 C130 C100 125.0(4) . . ?
N2 C131 C129 125.4(4) . . ?
N2 C131 C76 109.3(3) . . ?
C129 C131 C76 125.3(4) . . ?
C74 C132 C128 120.7(5) . . ?
C7 C133 C74 119.8(5) . . ?
C160 C134 C20 119.9(7) . . ?
C11 C135 C136 120.4(7) . . ?
C160 C136 C135 119.7(7) . . ?
N7 C137 C138 125.5(4) . . ?
N7 C137 C145 109.6(4) . . ?
C138 C137 C145 124.8(4) . . ?
C158 C138 C137 124.8(4) . . ?
C158 C138 C139 118.5(4) . . ?
C137 C138 C139 116.7(4) . . ?
C140 C139 C143 118.6(4) . . ?
C140 C139 C138 120.0(4) . . ?
C143 C139 C138 121.3(4) . . ?
C141 C140 C139 120.7(4) . . ?
C144 C141 C140 120.4(5) . . ?
C144 C142 C143 120.1(5) . . ?
C139 C143 C142 120.3(4) . . ?
C141 C144 C142 119.9(4) . . ?
C154 C145 C137 107.1(4) . . ?
C73 C146 C147 120.1(4) . . ?
C72 C147 C146 120.0(4) . . ?
C73 C148 C149 120.7(4) . . ?
C72 C149 C148 118.6(4) . . ?
C72 C149 C9 119.9(4) . . ?
C148 C149 C9 121.3(4) . . ?
N5 C150 C9 125.6(4) . . ?
N5 C150 C151 109.8(4) . . ?
C9 C150 C151 124.4(4) . . ?
C152 C151 C150 107.1(4) . . ?
C151 C152 C153 107.4(4) . . ?
N5 C153 C159 125.4(4) . . ?
N5 C153 C152 109.5(4) . . ?
C159 C153 C152 125.0(4) . . ?
C145 C154 C120 107.4(4) . . ?
N6 C155 C9 125.1(4) . . ?
N6 C155 C156 109.9(4) . . ?
C9 C155 C156 124.9(4) . . ?
C157 C156 C155 106.9(4) . . ?
C156 C157 C158 107.3(4) . . ?
N6 C158 C138 124.9(4) . . ?
N6 C158 C157 109.6(4) . . ?
C138 C158 C157 125.5(4) . . ?
C112 C159 C153 125.3(4) . . ?
C112 C159 C160 118.4(4) . . ?
C153 C159 C160 116.3(4) . . ?
C134 C160 C136 119.6(5) . . ?
C134 C160 C159 120.7(5) . . ?
C136 C160 C159 119.7(5) . . ?
C170 C161 C164 120.7(17) . . ?
C170 C161 C162 123.5(14) . . ?
C164 C161 C162 105.4(14) . . ?
C163 C162 C161 132.6(14) . . ?
C163 C162 C177 103.5(13) . . ?
C161 C162 C177 108.0(12) . . ?
C163 C162 C168 49.1(9) . . ?
C161 C162 C168 149.5(15) . . ?
C177 C162 C168 55.0(11) . . ?
C162 C163 C168 85.3(14) . . ?
C162 C163 C166 111.6(12) . . ?
C168 C163 C166 143.7(16) . . ?
C162 C163 C181 127.2(11) . . ?
C168 C163 C181 45.1(10) . . ?
C166 C163 C181 104.0(10) . . ?
C165 C164 C161 133.5(18) . . ?
C165 C164 C169 102.5(15) . . ?
C161 C164 C169 109.4(16) . . ?
C164 C165 C174 130.5(16) . . ?
C164 C165 C166 118.1(14) . . ?
C174 C165 C166 96.5(11) . . ?
C175 C166 C163 108.3(13) . . ?
C175 C166 C165 124.7(13) . . ?
C163 C166 C165 117.4(12) . . ?
C168 C167 C177 86.0(19) . . ?
C168 C167 C178 151(2) . . ?
C177 C167 C178 114.2(12) . . ?
C168 C167 C181 40.3(14) . . ?
C177 C167 C181 120.8(13) . . ?
C178 C167 C181 111.0(11) . . ?
C167 C168 C181 113(2) . . ?
C167 C168 C163 147(3) . . ?
C181 C168 C163 88.8(19) . . ?
C167 C168 C177 56.4(17) . . ?
C181 C168 C177 153(2) . . ?
C163 C168 C177 92.6(15) . . ?
C167 C168 C162 104(2) . . ?
C181 C168 C162 130.9(18) . . ?
C163 C168 C162 45.6(8) . . ?
C177 C168 C162 47.4(9) . . ?
C172 C169 C171 116.0(19) . . ?
C172 C169 C164 144(2) . . ?
C171 C169 C164 87.7(14) . . ?
C197 C170 C161 121.1(16) . . ?
C197 C170 C171 128.4(16) . . ?
C161 C170 C171 96.4(14) . . ?
C192 C171 C170 103.7(15) . . ?
C192 C171 C169 118.7(18) . . ?
C170 C171 C169 124.9(16) . . ?
C190 C172 C169 139(3) . . ?
C190 C172 C173 108(2) . . ?
C169 C172 C173 91.9(18) . . ?
C190 C172 C191 45.0(14) . . ?
C169 C172 C191 96.6(16) . . ?
C173 C172 C191 137.3(17) . . ?
C190 C172 C189 30.8(12) . . ?
C169 C172 C189 143.7(19) . . ?
C173 C172 C189 77.1(11) . . ?
C191 C172 C189 71.4(12) . . ?
C188 C173 C174 124.9(14) . . ?
C188 C173 C172 94.6(13) . . ?
C174 C173 C172 127.5(13) . . ?
C176 C174 C173 122.1(12) . . ?
C176 C174 C165 108.0(11) . . ?
C173 C174 C165 121.4(12) . . ?
C166 C175 C182 117.1(13) . . ?
C166 C175 C176 95.1(11) . . ?
C182 C175 C176 138.1(12) . . ?
C174 C176 C175 115.2(11) . . ?
C174 C176 C186 113.5(11) . . ?
C175 C176 C186 122.7(10) . . ?
C167 C177 C162 115.1(13) . . ?
C167 C177 C196 112.9(13) . . ?
C162 C177 C196 123.8(14) . . ?
C167 C177 C168 37.6(9) . . ?
C162 C177 C168 77.6(12) . . ?
C196 C177 C168 145.2(15) . . ?
C179 C178 C167 117.7(14) . . ?
C179 C178 C201 112.2(14) . . ?
C167 C178 C201 122.4(12) . . ?
C205 C179 C180 70.3(12) . . ?
C205 C179 C204 58.7(10) . . ?
C180 C179 C204 126.6(16) . . ?
C205 C179 C178 159.6(18) . . ?
C180 C179 C178 118.7(16) . . ?
C204 C179 C178 105.7(17) . . ?
C179 C180 C226 125.1(18) . . ?
C179 C180 C205 52.8(10) . . ?
C226 C180 C205 73.9(15) . . ?
C179 C180 C206 98.1(13) . . ?
C226 C180 C206 28.1(11) . . ?
C205 C180 C206 45.9(8) . . ?
C168 C181 C182 132(2) . . ?
C168 C181 C163 46.1(11) . . ?
C182 C181 C163 87.2(13) . . ?
C168 C181 C167 26.4(9) . . ?
C182 C181 C167 148.4(17) . . ?
C163 C181 C167 70.6(10) . . ?
C175 C182 C181 121.4(16) . . ?
C175 C182 C183 93.9(11) . . ?
C181 C182 C183 131.8(15) . . ?
C185 C183 C184 118.2(16) . . ?
C185 C183 C182 121.7(16) . . ?
C184 C183 C182 110.0(12) . . ?
C185 C183 C227 45.3(11) . . ?
C184 C183 C227 73.3(10) . . ?
C182 C183 C227 153.0(12) . . ?
C185 C183 C229 86.3(13) . . ?
C184 C183 C229 32.2(7) . . ?
C182 C183 C229 137.7(11) . . ?
C227 C183 C229 41.2(6) . . ?
C229 C184 C226 130(2) . . ?
C229 C184 C183 87.1(17) . . ?
C226 C184 C183 126.8(16) . . ?
C183 C185 C227 96.7(15) . . ?
C183 C185 C186 146.8(17) . . ?
C227 C185 C186 106.2(14) . . ?
C185 C186 C187 134.8(11) . . ?
C185 C186 C176 90.5(10) . . ?
C187 C186 C176 121.0(9) . . ?
C188 C187 C219 132.1(14) . . ?
C188 C187 C186 116.2(11) . . ?
C219 C187 C186 103.5(12) . . ?
C173 C188 C187 120.7(14) . . ?
C173 C188 C189 105.6(13) . . ?
C187 C188 C189 124.1(13) . . ?
C190 C189 C223 150.5(17) . . ?
C190 C189 C188 106.0(13) . . ?
C223 C189 C188 101.9(14) . . ?
C190 C189 C172 24.1(9) . . ?
C223 C189 C172 168.5(16) . . ?
C188 C189 C172 82.0(12) . . ?
C172 C190 C189 125.1(19) . . ?
C172 C190 C191 105.7(18) . . ?
C189 C190 C191 118.2(14) . . ?
C190 C191 C224 111.6(12) . . ?
C190 C191 C192 135.9(15) . . ?
C224 C191 C192 101.1(11) . . ?
C190 C191 C172 29.4(8) . . ?
C224 C191 C172 136.9(13) . . ?
C192 C191 C172 107.6(13) . . ?
C193 C192 C171 129.1(19) . . ?
C193 C192 C191 113.9(14) . . ?
C171 C192 C191 100.8(15) . . ?
C228 C193 C199 144.6(17) . . ?
C228 C193 C192 109.9(18) . . ?
C199 C193 C192 95.0(13) . . ?
C228 C193 C194 53.7(11) . . ?
C199 C193 C194 92.7(14) . . ?
C192 C193 C194 151.4(17) . . ?
C228 C194 C198 163.4(15) . . ?
C228 C194 C195 63.1(11) . . ?
C198 C194 C195 102.2(12) . . ?
C228 C194 C193 56.7(7) . . ?
C198 C194 C193 132.8(13) . . ?
C195 C194 C193 116.5(12) . . ?
C228 C194 C200 145.2(12) . . ?
C198 C194 C200 42.7(7) . . ?
C195 C194 C200 138.6(12) . . ?
C193 C194 C200 90.3(10) . . ?
C201 C195 C228 164.7(17) . . ?
C201 C195 C196 89.9(13) . . ?
C228 C195 C196 83.4(14) . . ?
C201 C195 C194 127.3(15) . . ?
C228 C195 C194 52.4(10) . . ?
C196 C195 C194 131.7(15) . . ?
C201 C195 C197 127.7(13) . . ?
C228 C195 C197 44.4(10) . . ?
C196 C195 C197 39.0(10) . . ?
C194 C195 C197 94.9(11) . . ?
C197 C196 C177 116.0(15) . . ?
C197 C196 C195 91.3(14) . . ?
C177 C196 C195 141.5(15) . . ?
C197 C196 C228 43.3(12) . . ?
C177 C196 C228 148.9(14) . . ?
C195 C196 C228 48.0(10) . . ?
C170 C197 C196 127.1(18) . . ?
C170 C197 C228 122.0(19) . . ?
C196 C197 C228 98.8(17) . . ?
C170 C197 C195 151.4(16) . . ?
C196 C197 C195 49.7(10) . . ?
C228 C197 C195 49.0(11) . . ?
C200 C198 C203 130.6(13) . . ?
C200 C198 C194 87.8(12) . . ?
C203 C198 C194 134.1(12) . . ?
C193 C199 C224 129.8(14) . . ?
C193 C199 C200 106.0(14) . . ?
C224 C199 C200 110.4(12) . . ?
C198 C200 C214 114.0(15) . . ?
C198 C200 C199 120.1(14) . . ?
C214 C200 C199 117.6(14) . . ?
C198 C200 C194 49.5(9) . . ?
C214 C200 C194 153.3(14) . . ?
C199 C200 C194 70.9(10) . . ?
C195 C201 C178 133.5(15) . . ?
C195 C201 C202 123.9(13) . . ?
C178 C201 C202 92.9(11) . . ?
C204 C202 C203 126.7(15) . . ?
C204 C202 C201 117.4(15) . . ?
C203 C202 C201 104.0(9) . . ?
C198 C203 C210 115.9(10) . . ?
C198 C203 C202 127.1(10) . . ?
C210 C203 C202 106.8(8) . . ?
C202 C204 C205 163(2) . . ?
C202 C204 C179 111(2) . . ?
C205 C204 C179 57.5(11) . . ?
C179 C205 C204 63.8(10) . . ?
C179 C205 C206 137.2(15) . . ?
C204 C205 C206 146.0(16) . . ?
C179 C205 C180 56.9(9) . . ?
C204 C205 C180 118.7(14) . . ?
C206 C205 C180 81.9(12) . . ?
C179 C205 C226 107.7(14) . . ?
C204 C205 C226 152.4(15) . . ?
C206 C205 C226 29.9(9) . . ?
C180 C205 C226 52.0(12) . . ?
C226 C206 C205 101(2) . . ?
C226 C206 C207 127(2) . . ?
C205 C206 C207 115.7(13) . . ?
C226 C206 C180 49.3(18) . . ?
C205 C206 C180 52.2(10) . . ?
C207 C206 C180 148.6(12) . . ?
C207 C208 C209 129.6(11) . . ?
C207 C208 C211 107.9(12) . . ?
C209 C208 C211 111.7(11) . . ?
C208 C207 C230 126.9(13) . . ?
C208 C207 C206 115.9(12) . . ?
C230 C207 C206 101.4(12) . . ?
C210 C209 C208 128.6(12) . . ?
C209 C210 C203 115.7(11) . . ?
C209 C210 C213 122.2(11) . . ?
C203 C210 C213 110.8(9) . . ?
C212 C211 C221 127.1(14) . . ?
C212 C211 C208 120.3(12) . . ?
C221 C211 C208 100.4(13) . . ?
C213 C212 C211 122.3(12) . . ?
C213 C212 C216 106.0(12) . . ?
C211 C212 C216 118.1(13) . . ?
C214 C213 C212 100.9(14) . . ?
C214 C213 C210 133.0(13) . . ?
C212 C213 C210 114.6(11) . . ?
C215 C214 C213 119(2) . . ?
C215 C214 C200 121.8(19) . . ?
C213 C214 C200 113.9(18) . . ?
C214 C215 C216 112.8(17) . . ?
C214 C215 C225 131.4(14) . . ?
C216 C215 C225 104.7(11) . . ?
C215 C216 C217 138.0(15) . . ?
C215 C216 C212 100.9(13) . . ?
C217 C216 C212 110.2(14) . . ?
C216 C217 C220 136.2(15) . . ?
C216 C217 C218 120.8(14) . . ?
C220 C217 C218 90.4(10) . . ?
C219 C218 C223 131.2(15) . . ?
C219 C218 C217 104.6(12) . . ?
C223 C218 C217 112.7(13) . . ?
C222 C219 C218 125.1(17) . . ?
C222 C219 C187 128.3(17) . . ?
C218 C219 C187 95.7(15) . . ?
C221 C220 C217 106.1(12) . . ?
C221 C220 C222 116.6(13) . . ?
C217 C220 C222 119.0(11) . . ?
C220 C221 C211 121.4(15) . . ?
C220 C221 C230 105.4(12) . . ?
C211 C221 C230 118.2(13) . . ?
C219 C222 C227 119.8(15) . . ?
C219 C222 C220 97.9(15) . . ?
C227 C222 C220 132.8(12) . . ?
C189 C223 C218 132.2(14) . . ?
C189 C223 C225 88.5(12) . . ?
C218 C223 C225 126.6(13) . . ?
C225 C224 C199 149.1(13) . . ?
C225 C224 C191 106.0(11) . . ?
C199 C224 C191 97.8(11) . . ?
C224 C225 C223 139.7(13) . . ?
C224 C225 C215 86.8(10) . . ?
C223 C225 C215 114.9(10) . . ?
C206 C226 C184 123(2) . . ?
C206 C226 C180 103(2) . . ?
C184 C226 C180 126(2) . . ?
C206 C226 C205 48.7(16) . . ?
C184 C226 C205 151.8(17) . . ?
C180 C226 C205 54.0(12) . . ?
C185 C227 C229 110.4(16) . . ?
C185 C227 C222 124.4(14) . . ?
C229 C227 C222 112.1(14) . . ?
C185 C227 C183 38.1(10) . . ?
C229 C227 C183 72.5(12) . . ?
C222 C227 C183 148.3(12) . . ?
C194 C228 C193 69.6(11) . . ?
C194 C228 C197 145.2(19) . . ?
C193 C228 C197 125(2) . . ?
C194 C228 C195 64.5(11) . . ?
C193 C228 C195 129.7(17) . . ?
C197 C228 C195 86.6(14) . . ?
C194 C228 C196 110.4(13) . . ?
C193 C228 C196 144.7(16) . . ?
C197 C228 C196 38.0(11) . . ?
C195 C228 C196 48.6(8) . . ?
C184 C229 C227 127(2) . . ?
C184 C229 C230 109.3(16) . . ?
C227 C229 C230 116.0(15) . . ?
C184 C229 C183 60.7(14) . . ?
C227 C229 C183 66.4(11) . . ?
C230 C229 C183 152.3(12) . . ?
C207 C230 C229 126.7(12) . . ?
C207 C230 C221 83.7(11) . . ?
C229 C230 C221 135.3(12) . . ?
C58' C1' C49' 164(2) . . ?
C58' C1' C4' 119.5(16) . . ?
C49' C1' C4' 52.5(17) . . ?
C70' C2' C12' 126(2) . . ?
C70' C2' C31' 142(2) . . ?
C12' C2' C31' 84.7(14) . . ?
C70' C2' C32' 22.6(13) . . ?
C12' C2' C32' 103.3(13) . . ?
C31' C2' C32' 155.2(14) . . ?
C6' C3' C49' 114(3) . . ?
C6' C3' C7' 108.6(16) . . ?
C49' C3' C7' 125(2) . . ?
C57' C4' C49' 160(2) . . ?
C57' C4' C1' 109.9(12) . . ?
C49' C4' C1' 62(2) . . ?
C57' C4' C5' 103.2(12) . . ?
C49' C4' C5' 75(2) . . ?
C1' C4' C5' 132.4(13) . . ?
C40' C5' C4' 132(2) . . ?
C40' C5' C49' 89(3) . . ?
C4' C5' C49' 45.8(16) . . ?
C3' C6' C12' 123.2(19) . . ?
C3' C6' C18' 119.6(17) . . ?
C12' C6' C18' 107.5(14) . . ?
C65' C7' C36' 109.3(14) . . ?
C65' C7' C3' 126.4(14) . . ?
C36' C7' C3' 108.3(12) . . ?
C65' C7' C23' 33.7(11) . . ?
C36' C7' C23' 136.2(12) . . ?
C3' C7' C23' 93.7(11) . . ?
C39' C8' C51' 145.4(15) . . ?
C39' C8' C9' 83.9(13) . . ?
C51' C8' C9' 111.5(13) . . ?
C61' C9' C8' 119.7(15) . . ?
C61' C9' C16' 118.7(17) . . ?
C8' C9' C16' 109.9(12) . . ?
C61' C9' C39' 149.7(14) . . ?
C8' C9' C39' 43.7(9) . . ?
C16' C9' C39' 66.4(10) . . ?
C43' C10' C14' 105.3(11) . . ?
C43' C10' C39' 125.8(13) . . ?
C14' C10' C39' 116.0(12) . . ?
C42' C11' C37' 125(2) . . ?
C42' C11' C29' 106(2) . . ?
C37' C11' C29' 115(2) . . ?
C2' C12' C6' 125.1(16) . . ?
C39' C13' C16' 78.0(11) . . ?
C39' C13' C27' 104.1(13) . . ?
C16' C13' C27' 150.8(12) . . ?
C39' C13' C64' 142.2(15) . . ?
C16' C13' C64' 73.6(13) . . ?
C27' C13' C64' 89.7(12) . . ?
C27' C14' C25' 124.0(12) . . ?
C27' C14' C10' 102.1(11) . . ?
C25' C14' C10' 119.0(11) . . ?
C64' C15' C22' 156(2) . . ?
C64' C15' C59' 157(2) . . ?
C22' C15' C59' 21.5(11) . . ?
C9' C16' C13' 113.4(13) . . ?
C9' C16' C47' 91.0(12) . . ?
C13' C16' C47' 135.9(13) . . ?
C9' C16' C39' 65.4(10) . . ?
C13' C16' C39' 48.5(9) . . ?
C47' C16' C39' 142.3(12) . . ?
C33' C17' C47' 40.9(16) . . ?
C33' C17' C20' 144.8(18) . . ?
C47' C17' C20' 107.4(11) . . ?
C33' C17' C69' 45.5(16) . . ?
C47' C17' C69' 85.3(9) . . ?
C20' C17' C69' 147.5(10) . . ?
C31' C18' C23' 125.1(15) . . ?
C31' C18' C6' 101.0(13) . . ?
C23' C18' C6' 121.3(13) . . ?
C44' C19' C41' 112(2) . . ?
C44' C19' C28' 80.7(18) . . ?
C41' C19' C28' 148.8(16) . . ?
C44' C19' C20' 148(2) . . ?
C41' C19' C20' 43.4(11) . . ?
C28' C19' C20' 112.2(13) . . ?
C41' C20' C61' 142(2) . . ?
C41' C20' C17' 124.3(16) . . ?
C61' C20' C17' 87.2(13) . . ?
C41' C20' C45' 79.5(13) . . ?
C61' C20' C45' 62.3(12) . . ?
C17' C20' C45' 140.1(13) . . ?
C41' C20' C19' 47.4(12) . . ?
C61' C20' C19' 158.0(16) . . ?
C17' C20' C19' 77.4(10) . . ?
C45' C20' C19' 122.2(13) . . ?
C36' C21' C28' 143(2) . . ?
C36' C21' C44' 122(2) . . ?
C28' C21' C44' 83.0(16) . . ?
C59' C22' C60' 126(3) . . ?
C59' C22' C15' 126(3) . . ?
C60' C22' C15' 102(2) . . ?
C65' C23' C18' 133.3(19) . . ?
C65' C23' C42' 91.1(18) . . ?
C18' C23' C42' 118.1(15) . . ?
C65' C23' C7' 37.8(12) . . ?
C18' C23' C7' 96.7(12) . . ?
C42' C23' C7' 122.5(14) . . ?
C45' C24' C37' 109.5(16) . . ?
C45' C24' C66' 127.7(15) . . ?
C37' C24' C66' 115.4(16) . . ?
C14' C25' C53' 105.2(12) . . ?
C14' C25' C30' 100.0(10) . . ?
C53' C25' C30' 136.3(12) . . ?
C62' C26' C50' 83.7(16) . . ?
C62' C26' C52' 110.6(16) . . ?
C50' C26' C52' 156.5(17) . . ?
C62' C26' C30' 35.4(9) . . ?
C50' C26' C30' 118.7(16) . . ?
C52' C26' C30' 75.8(11) . . ?
C14' C27' C60' 104.6(14) . . ?
C14' C27' C13' 112.4(12) . . ?
C60' C27' C13' 127.5(15) . . ?
C21' C28' C38' 99.4(15) . . ?
C21' C28' C19' 86.3(13) . . ?
C38' C28' C19' 151.8(14) . . ?
C44' C29' C11' 114.6(19) . . ?
C44' C29' C65' 136.8(19) . . ?
C11' C29' C65' 97.8(17) . . ?
C44' C29' C42' 139.4(16) . . ?
C11' C29' C42' 33.2(11) . . ?
C65' C29' C42' 64.7(11) . . ?
C62' C30' C43' 122.2(17) . . ?
C62' C30' C25' 128.6(16) . . ?
C43' C30' C25' 95.9(11) . . ?
C62' C30' C26' 44.1(12) . . ?
C43' C30' C26' 78.5(12) . . ?
C25' C30' C26' 149.6(12) . . ?
C50' C31' C18' 123(2) . . ?
C50' C31' C2' 108(2) . . ?
C18' C31' C2' 120.4(15) . . ?
C70' C32' C68' 148(3) . . ?
C70' C32' C2' 21.9(13) . . ?
C68' C32' C2' 127(2) . . ?
C17' C33' C47' 99(3) . . ?
C17' C33' C69' 96(2) . . ?
C47' C33' C69' 158(3) . . ?
C17' C33' C63' 151(3) . . ?
C47' C33' C63' 56.4(18) . . ?
C69' C33' C63' 104(2) . . ?
C17' C33' C67' 148(2) . . ?
C47' C33' C67' 103(2) . . ?
C69' C33' C67' 56.4(14) . . ?
C63' C33' C67' 47.5(12) . . ?
C17' C33' C46' 124(2) . . ?
C47' C33' C46' 129(3) . . ?
C69' C33' C46' 29.9(10) . . ?
C63' C33' C46' 74.0(16) . . ?
C67' C33' C46' 26.6(8) . . ?
C21' C36' C40' 132(3) . . ?
C21' C36' C7' 127.1(19) . . ?
C40' C36' C7' 90.1(19) . . ?
C41' C37' C11' 129(2) . . ?
C41' C37' C24' 100.3(17) . . ?
C11' C37' C24' 121(2) . . ?
C34' C35' C67' 124.2(13) . . ?
C34' C35' C46' 98.2(12) . . ?
C67' C35' C46' 26.7(7) . . ?
C69' C38' C28' 86.5(13) . . ?
C69' C38' C46' 27.8(8) . . ?
C28' C38' C46' 113.1(14) . . ?
C35' C34' C57' 116.8(13) . . ?
C37' C41' C20' 141.0(19) . . ?
C37' C41' C19' 115.0(17) . . ?
C20' C41' C19' 89.1(17) . . ?
C5' C40' C36' 147(3) . . ?
C8' C39' C13' 151.5(18) . . ?
C8' C39' C10' 92.6(15) . . ?
C13' C39' C10' 105.0(13) . . ?
C8' C39' C9' 52.4(10) . . ?
C13' C39' C9' 101.2(13) . . ?
C10' C39' C9' 138.1(13) . . ?
C8' C39' C16' 100.5(14) . . ?
C13' C39' C16' 53.5(10) . . ?
C10' C39' C16' 148.4(13) . . ?
C9' C39' C16' 48.2(8) . . ?
C11' C42' C23' 123.3(19) . . ?
C11' C42' C65' 84.6(16) . . ?
C23' C42' C65' 38.7(10) . . ?
C11' C42' C29' 40.4(13) . . ?
C23' C42' C29' 83.0(12) . . ?
C65' C42' C29' 44.3(8) . . ?
C19' C44' C29' 134(3) . . ?
C19' C44' C21' 109(2) . . ?
C29' C44' C21' 103(2) . . ?
C52' C43' C30' 105.1(15) . . ?
C52' C43' C10' 122.6(13) . . ?
C30' C43' C10' 119.3(12) . . ?
C24' C45' C51' 96.9(14) . . ?
C24' C45' C61' 146.8(15) . . ?
C51' C45' C61' 100.5(12) . . ?
C24' C45' C20' 105.5(13) . . ?
C51' C45' C20' 139.5(13) . . ?
C61' C45' C20' 45.3(10) . . ?
C67' C46' C69' 128(3) . . ?
C67' C46' C33' 75(2) . . ?
C69' C46' C33' 53.8(18) . . ?
C67' C46' C35' 66.8(18) . . ?
C69' C46' C35' 157(2) . . ?
C33' C46' C35' 134.1(16) . . ?
C67' C46' C38' 166(2) . . ?
C69' C46' C38' 55.3(17) . . ?
C33' C46' C38' 106.0(15) . . ?
C35' C46' C38' 105.9(11) . . ?
C67' C46' C63' 25.7(16) . . ?
C69' C46' C63' 103.1(19) . . ?
C33' C46' C63' 49.2(12) . . ?
C35' C46' C63' 88.7(12) . . ?
C38' C46' C63' 150.3(12) . . ?
C33' C47' C63' 75(2) . . ?
C33' C47' C17' 40.3(17) . . ?
C63' C47' C17' 113.2(16) . . ?
C33' C47' C16' 155(2) . . ?
C63' C47' C16' 96.5(16) . . ?
C17' C47' C16' 134.6(14) . . ?
C31' C50' C26' 133(2) . . ?
C3' C49' C4' 153(4) . . ?
C3' C49' C1' 116(3) . . ?
C4' C49' C1' 65(2) . . ?
C3' C49' C5' 105(3) . . ?
C4' C49' C5' 59.4(19) . . ?
C1' C49' C5' 121(3) . . ?
C8' C51' C52' 107.5(12) . . ?
C8' C51' C45' 105.4(14) . . ?
C52' C51' C45' 136.8(13) . . ?
C57' C55' C58' 110.7(15) . . ?
C57' C55' C59' 87.9(13) . . ?
C58' C55' C59' 148.3(15) . . ?
C43' C52' C51' 119.9(14) . . ?
C43' C52' C26' 100.4(15) . . ?
C51' C52' C26' 130.0(13) . . ?
C68' C53' C25' 92.8(15) . . ?
C68' C53' C60' 147.1(17) . . ?
C25' C53' C60' 99.8(14) . . ?
C4' C57' C34' 116.4(11) . . ?
C4' C57' C55' 97.7(13) . . ?
C34' C57' C55' 135.0(12) . . ?
C1' C58' C68' 153(2) . . ?
C1' C58' C55' 100.8(17) . . ?
C68' C58' C55' 95.1(15) . . ?
C22' C59' C55' 132(2) . . ?
C22' C59' C60' 32.2(18) . . ?
C55' C59' C60' 100.8(11) . . ?
C22' C59' C15' 32.5(17) . . ?
C55' C59' C15' 142.9(10) . . ?
C60' C59' C15' 61.7(10) . . ?
C9' C61' C20' 165.1(18) . . ?
C9' C61' C45' 101.4(15) . . ?
C20' C61' C45' 72.4(13) . . ?
C30' C62' C26' 100.5(16) . . ?
C30' C62' C70' 100.5(15) . . ?
C26' C62' C70' 147.7(15) . . ?
C67' C63' C47' 120.1(17) . . ?
C67' C63' C33' 71.7(15) . . ?
C47' C63' C33' 49.0(14) . . ?
C67' C63' C64' 121.8(16) . . ?
C47' C63' C64' 107.0(17) . . ?
C33' C63' C64' 147.3(17) . . ?
C67' C63' C46' 15.0(9) . . ?
C47' C63' C46' 105.1(15) . . ?
C33' C63' C46' 56.8(13) . . ?
C64' C63' C46' 132.2(14) . . ?
C22' C60' C27' 122(2) . . ?
C22' C60' C53' 118(2) . . ?
C27' C60' C53' 106.0(16) . . ?
C22' C60' C59' 21.9(13) . . ?
C27' C60' C59' 138.9(17) . . ?
C53' C60' C59' 96.8(15) . . ?
C15' C64' C63' 105(2) . . ?
C15' C64' C13' 118(2) . . ?
C63' C64' C13' 120.8(17) . . ?
C23' C65' C7' 108.5(19) . . ?
C23' C65' C29' 121(2) . . ?
C7' C65' C29' 120.3(17) . . ?
C23' C65' C42' 50.3(13) . . ?
C7' C65' C42' 145.7(15) . . ?
C29' C65' C42' 71.0(11) . . ?
C46' C67' C63' 139(2) . . ?
C46' C67' C69' 27.2(16) . . ?
C63' C67' C69' 112.6(15) . . ?
C46' C67' C35' 86(2) . . ?
C63' C67' C35' 126.1(15) . . ?
C69' C67' C35' 111.9(13) . . ?
C46' C67' C33' 79(2) . . ?
C63' C67' C33' 60.9(14) . . ?
C69' C67' C33' 51.7(13) . . ?
C35' C67' C33' 150.8(15) . . ?
C2' C70' C32' 136(3) . . ?
C2' C70' C62' 95.2(18) . . ?
C32' C70' C62' 121.7(19) . . ?
C2' C70' C68' 120.2(19) . . ?
C32' C70' C68' 15.9(13) . . ?
C62' C70' C68' 129.5(13) . . ?
C32' C68' C58' 119(2) . . ?
C32' C68' C53' 110(2) . . ?
C58' C68' C53' 123.5(18) . . ?
C32' C68' C70' 15.7(13) . . ?
C58' C68' C70' 104.2(15) . . ?
C53' C68' C70' 121.7(17) . . ?
C46' C69' C33' 96(2) . . ?
C46' C69' C67' 24.6(15) . . ?
C33' C69' C67' 71.8(16) . . ?
C46' C69' C38' 97(2) . . ?
C33' C69' C38' 153.8(18) . . ?
C67' C69' C38' 120.4(14) . . ?
C46' C69' C17' 131(2) . . ?
C33' C69' C17' 38.0(13) . . ?
C67' C69' C17' 107.9(11) . . ?
C38' C69' C17' 119.6(11) . . ?

_refine_diff_density_max         1.314
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.114


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1875457'
loop_
_audit_author_name
_audit_author_address
'Jun Yan'
; Central South University
China
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C231 H56 Co2 N8 S6'
_chemical_formula_weight         3253.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   25.4112(5)
_cell_length_b                   23.8293(4)
_cell_length_c                   22.1557(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13416.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             6592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145501
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13514
_reflns_number_gt                10821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0474P)²+15.4254P] 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         13514
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.08875(2) 0.2500 0.13416(2) 0.01317(9) Uani 1 2 d S T P . .
Co2 Co 0.0000 0.5000 0.5000 0.01254(9) Uani 1 2 d S . P . .
S1 S 0.17863(5) 0.66986(8) 0.84540(5) 0.1194(6) Uani 1 1 d . . . . .
S2 S 0.24425(4) 0.59497(5) 0.92776(4) 0.0667(3) Uani 1 1 d . . . . .
S3 S 0.11297(5) 0.7500 0.09785(6) 0.0629(4) Uani 1 2 d S T P . .
S4 S 0.21273(7) 0.7500 0.01852(7) 0.0983(6) Uani 1 2 d S T P . .
C1 C 0.11429(8) 0.42559(9) 0.14225(10) 0.0209(5) Uani 1 1 d . . . . .
H1 H 0.1342 0.4572 0.1516 0.025 Uiso 1 1 calc R U . . .
C2 C 0.06658(9) 0.37926(9) 0.35737(10) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.17542(8) 0.35163(9) 0.17980(9) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.23518(8) 0.27809(9) 0.21975(10) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.2606 0.3012 0.2369 0.025 Uiso 1 1 calc R U . . .
C5 C 0.06359(12) 0.2500 0.58116(13) 0.0213(7) Uani 1 2 d S T P . .
C6 C 0.12699(8) 0.53618(9) 0.38179(10) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.1406 0.5473 0.3447 0.024 Uiso 1 1 calc R U . . .
C7 C -0.06471(8) 0.27821(9) 0.06411(9) 0.0197(5) Uani 1 1 d . . . . .
H7 H -0.0922 0.3014 0.0522 0.024 Uiso 1 1 calc R U . . .
C8 C 0.21264(8) 0.39531(9) 0.20307(10) 0.0174(4) Uani 1 1 d . . . . .
C9 C -0.03632(8) 0.39605(9) 0.07215(10) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.04635(8) 0.27881(10) 0.23823(9) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.11756(8) 0.50804(9) 0.47751(9) 0.0155(4) Uani 1 1 d . . . . .
C12 C 0.07827(9) 0.29907(10) 0.98505(9) 0.0215(5) Uani 1 1 d . . . . .
C13 C -0.05027(8) 0.28035(10) 0.23404(9) 0.0200(5) Uani 1 1 d . . . . .
C14 C -0.01406(8) 0.29575(9) 0.08595(9) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.10790(8) 0.46303(9) 0.64039(9) 0.0190(5) Uani 1 1 d . . . . .
H15 H 0.1417 0.4601 0.6562 0.023 Uiso 1 1 calc R U . . .
C16 C -0.00304(8) 0.30937(9) 0.23613(9) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.04538(8) 0.56760(9) 0.29692(9) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.02257(9) 0.39787(9) 0.39406(10) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.10166(12) 0.2500 1.01280(13) 0.0212(7) Uani 1 2 d S T P . .
C20 C 0.06720(9) 0.35769(10) 0.87488(11) 0.0262(5) Uani 1 1 d . . . . .
C21 C 0.13872(8) 0.30929(10) 0.36399(10) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.09443(8) 0.47930(9) 0.58001(9) 0.0151(4) Uani 1 1 d . . . . .
C23 C 0.13143(8) 0.49085(9) 0.53541(9) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.02693(9) 0.39407(9) 0.45785(10) 0.0224(5) Uani 1 1 d . . . . .
C25 C 0.05581(9) 0.35749(9) 0.29887(10) 0.0208(5) Uani 1 1 d . . . . .
C26 C 0.02080(8) 0.46345(9) 0.62808(9) 0.0153(4) Uani 1 1 d . . . . .
C27 C 0.32337(8) 0.29849(11) 0.86080(11) 0.0274(5) Uani 1 1 d . . . . .
C28 C 0.11205(8) 0.35762(9) 0.38634(10) 0.0205(5) Uani 1 1 d . . . . .
C29 C 0.04028(8) 0.28025(10) 0.94101(10) 0.0231(5) Uani 1 1 d . . . . .
C30 C 0.15504(10) 0.39397(9) 0.89807(11) 0.0257(5) Uani 1 1 d . . . . .
C31 C 0.26297(8) 0.39961(9) 0.17919(10) 0.0202(5) Uani 1 1 d . . . . .
H31 H 0.2730 0.3762 0.1476 0.024 Uiso 1 1 calc R U . . .
C32 C 0.08302(8) 0.28085(11) 0.73636(10) 0.0287(6) Uani 1 1 d . . . . .
C33 C 0.08233(8) 0.30911(10) 0.27702(9) 0.0200(5) Uani 1 1 d . . . . .
C34 C 0.09059(8) 0.29905(9) 0.55860(9) 0.0200(5) Uani 1 1 d . . . . .
C35 C 0.07236(8) 0.53289(9) 0.39789(9) 0.0157(4) Uani 1 1 d . . . . .
C36 C 0.10345(9) 0.37540(10) 0.91704(11) 0.0253(5) Uani 1 1 d . . . . .
C37 C 0.13432(8) 0.28034(10) 0.52192(10) 0.0198(5) Uani 1 1 d . . . . .
C38 C 0.29845(8) 0.43836(10) 0.20183(11) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.3321 0.4407 0.1856 0.030 Uiso 1 1 calc R U . . .
C39 C 0.30117(9) 0.34542(10) 0.83470(11) 0.0265(5) Uani 1 1 d . . . . .
C40 C 0.05054(8) 0.36775(9) 0.11149(9) 0.0158(4) Uani 1 1 d . . . . .
C41 C 0.33531(11) 0.2500 0.82433(15) 0.0269(8) Uani 1 2 d S T P . .
C42 C 0.06613(8) 0.42494(10) 0.11666(10) 0.0223(5) Uani 1 1 d . . . . .
H42 H 0.0467 0.4561 0.1046 0.027 Uiso 1 1 calc R U . . .
C43 C 0.07104(8) 0.64660(11) 0.23560(10) 0.0254(5) Uani 1 1 d . . . . .
H43 H 0.0803 0.6843 0.2328 0.030 Uiso 1 1 calc R U . . .
C44 C 0.21536(9) 0.30932(10) 0.68424(10) 0.0251(5) Uani 1 1 d . . . . .
C45 C 0.12895(8) 0.36822(9) 0.15219(9) 0.0156(4) Uani 1 1 d . . . . .
C46 C 0.03192(8) 0.54436(9) 0.35773(9) 0.0157(4) Uani 1 1 d . . . . .
C47 C 0.22265(10) 0.39385(9) 0.82226(11) 0.0265(5) Uani 1 1 d . . . . .
C48 C 0.16832(10) 0.39774(9) 0.83640(11) 0.0260(5) Uani 1 1 d . . . . .
C49 C -0.02062(9) 0.29860(11) 0.56712(9) 0.0250(5) Uani 1 1 d . . . . .
C50 C -0.08793(8) 0.34593(10) 0.30747(10) 0.0235(5) Uani 1 1 d . . . . .
C51 C 0.25863(9) 0.42192(11) 0.58430(11) 0.0285(5) Uani 1 1 d . . . . .
H51 H 0.2702 0.3868 0.5968 0.034 Uiso 1 1 calc R U . . .
C52 C 0.18651(9) 0.29887(10) 1.01499(9) 0.0239(5) Uani 1 1 d . . . . .
C53 C 0.26787(8) 0.31076(11) 0.95310(10) 0.0265(5) Uani 1 1 d . . . . .
C54 C 0.12058(8) 0.28069(10) 0.31188(9) 0.0204(5) Uani 1 1 d . . . . .
C55 C 0.11678(8) 0.35771(9) 0.45136(10) 0.0207(5) Uani 1 1 d . . . . .
C56 C -0.06548(11) 0.42459(13) 0.11457(12) 0.0426(7) Uani 1 1 d . . . . .
H56 H -0.0619 0.4156 0.1552 0.051 Uiso 1 1 calc R U . . .
C57 C 0.00906(13) 0.2500 0.58552(13) 0.0237(7) Uani 1 2 d S T P . .
C58 C 0.30032(8) 0.29912(10) 0.73554(10) 0.0239(5) Uani 1 1 d . . . . .
C59 C 0.16020(8) 0.27905(10) 0.41495(10) 0.0211(5) Uani 1 1 d . . . . .
C60 C 0.23795(9) 0.28005(11) 0.99570(10) 0.0252(5) Uani 1 1 d . . . . .
C61 C 0.20433(9) 0.35762(10) 0.72130(10) 0.0257(5) Uani 1 1 d . . . . .
C62 C -0.09229(8) 0.31096(11) 0.49112(10) 0.0273(5) Uani 1 1 d . . . . .
C63 C 0.27632(9) 0.51821(11) 0.56231(10) 0.0283(5) Uani 1 1 d . . . . .
H63 H 0.3000 0.5479 0.5598 0.034 Uiso 1 1 calc R U . . .
C64 C 0.14884(9) 0.35737(10) 0.73583(10) 0.0272(5) Uani 1 1 d . . . . .
C65 C 0.22397(8) 0.52643(10) 0.54698(10) 0.0230(5) Uani 1 1 d . . . . .
H65 H 0.2127 0.5617 0.5345 0.028 Uiso 1 1 calc R U . . .
C66 C 0.28949(9) 0.34586(10) 0.77089(11) 0.0257(5) Uani 1 1 d . . . . .
C67 C -0.06874(8) 0.27979(11) 0.53855(10) 0.0271(5) Uani 1 1 d . . . . .
C68 C 0.24045(9) 0.37546(10) 0.76353(11) 0.0257(5) Uani 1 1 d . . . . .
C69 C 0.18819(8) 0.48237(9) 0.55016(9) 0.0182(4) Uani 1 1 d . . . . .
C70 C 0.26002(9) 0.37532(10) 0.86594(11) 0.0268(5) Uani 1 1 d . . . . .
C71 C 0.14714(8) 0.30924(10) 0.46937(10) 0.0204(5) Uani 1 1 d . . . . .
C72 C 0.04275(13) 0.53558(11) 0.24522(11) 0.0426(7) Uani 1 1 d . . . . .
H72 H 0.0333 0.4980 0.2477 0.051 Uiso 1 1 calc R U . . .
C73 C -0.10608(11) 0.48029(11) 0.03806(13) 0.0386(7) Uani 1 1 d . . . . .
H73 H -0.1295 0.5084 0.0266 0.046 Uiso 1 1 calc R U . . .
C74 C -0.06502(9) 0.36066(10) 0.46798(10) 0.0264(5) Uani 1 1 d . . . . .
C75 C 0.02973(8) 0.27891(11) 0.83083(10) 0.0285(6) Uani 1 1 d . . . . .
C76 C 0.00143(8) 0.35128(9) 0.09033(9) 0.0161(4) Uani 1 1 d . . . . .
C77 C 0.24417(9) 0.36045(10) 0.92531(10) 0.0267(5) Uani 1 1 d . . . . .
C78 C 0.06167(9) 0.34579(10) 0.54098(10) 0.0218(5) Uani 1 1 d . . . . .
C79 C 0.19238(10) 0.37553(9) 0.94210(10) 0.0257(5) Uani 1 1 d . . . . .
C80 C 0.16416(9) 0.34562(10) 0.98872(10) 0.0236(5) Uani 1 1 d . . . . .
C81 C 0.00312(9) 0.35778(9) 0.27422(9) 0.0207(5) Uani 1 1 d . . . . .
C82 C -0.10852(8) 0.34552(11) 0.36841(10) 0.0261(5) Uani 1 1 d . . . . .
C83 C 0.16668(9) 0.27882(11) 0.67716(9) 0.0267(5) Uani 1 1 d . . . . .
C84 C 0.05814(8) 0.30928(12) 0.78449(10) 0.0292(6) Uani 1 1 d . . . . .
C85 C 0.18881(7) 0.29589(9) 0.18839(9) 0.0152(4) Uani 1 1 d . . . . .
C86 C 0.06266(8) 0.45272(9) 0.66983(9) 0.0192(5) Uani 1 1 d . . . . .
H86 H 0.0592 0.4409 0.7096 0.023 Uiso 1 1 calc R U . . .
C87 C 0.13015(9) 0.37897(10) 0.79141(11) 0.0265(5) Uani 1 1 d . . . . .
C88 C 0.07511(9) 0.37525(9) 0.48633(10) 0.0222(5) Uani 1 1 d . . . . .
C89 C 0.05958(8) 0.62337(10) 0.29143(10) 0.0220(5) Uani 1 1 d . . . . .
H89 H 0.0615 0.6457 0.3258 0.026 Uiso 1 1 calc R U . . .
C90 C 0.32372(11) 0.2500 0.76290(15) 0.0250(7) Uani 1 2 d S T P . .
C91 C 0.30537(8) 0.27979(11) 0.91935(10) 0.0273(5) Uani 1 1 d . . . . .
C92 C 0.15463(8) 0.52017(9) 0.43047(9) 0.0198(5) Uani 1 1 d . . . . .
H92 H 0.1911 0.5174 0.4332 0.024 Uiso 1 1 calc R U . . .
C93 C -0.09391(8) 0.29910(10) 0.27097(10) 0.0222(5) Uani 1 1 d . . . . .
C94 C 0.06874(10) 0.61427(11) 0.18471(11) 0.0338(6) Uani 1 1 d . . . . .
H94 H 0.0770 0.6296 0.1473 0.041 Uiso 1 1 calc R U . . .
C95 C -0.07227(9) 0.37572(10) 0.40677(10) 0.0256(5) Uani 1 1 d . . . . .
C96 C 0.00507(9) 0.34537(10) 0.54537(10) 0.0229(5) Uani 1 1 d . . . . .
C97 C 0.19821(9) 0.43097(10) 0.25029(11) 0.0244(5) Uani 1 1 d . . . . .
H97 H 0.1647 0.4286 0.2669 0.029 Uiso 1 1 calc R U . . .
C98 C 0.20610(8) 0.42985(10) 0.56864(10) 0.0231(5) Uani 1 1 d . . . . .
H98 H 0.1828 0.3998 0.5705 0.028 Uiso 1 1 calc R U . . .
C99 C -0.03865(9) 0.37587(9) 0.30923(10) 0.0235(5) Uani 1 1 d . . . . .
C100 C 0.26259(9) 0.28035(10) 0.69114(10) 0.0236(5) Uani 1 1 d . . . . .
C101 C 0.29345(9) 0.46623(12) 0.58124(11) 0.0307(6) Uani 1 1 d . . . . .
H101 H 0.3285 0.4610 0.5919 0.037 Uiso 1 1 calc R U . . .
C102 C -0.07729(11) 0.45235(13) -0.00449(13) 0.0438(7) Uani 1 1 d . . . . .
H102 H -0.0812 0.4616 -0.0450 0.053 Uiso 1 1 calc R U . . .
C103 C -0.02918(9) 0.39425(9) 0.37026(10) 0.0243(5) Uani 1 1 d . . . . .
C104 C -0.12082(11) 0.2500 0.29357(14) 0.0239(7) Uani 1 2 d S T P . .
C105 C -0.13420(8) 0.29869(11) 0.39000(10) 0.0273(6) Uani 1 1 d . . . . .
C106 C 0.12571(9) 0.30920(11) 0.70879(10) 0.0280(6) Uani 1 1 d . . . . .
C107 C 0.10905(9) 0.34590(10) 0.97359(10) 0.0234(5) Uani 1 1 d . . . . .
C108 C 0.03480(8) 0.30924(11) 0.88679(10) 0.0265(5) Uani 1 1 d . . . . .
C109 C 0.23379(9) 0.46981(11) 0.27242(12) 0.0308(6) Uani 1 1 d . . . . .
H109 H 0.2239 0.4937 0.3037 0.037 Uiso 1 1 calc R U . . .
C110 C 0.08111(9) 0.35743(11) 0.81154(11) 0.0272(5) Uani 1 1 d . . . . .
C111 C -0.14063(11) 0.2500 0.35229(15) 0.0273(8) Uani 1 2 d S T P . .
C112 C -0.10021(13) 0.46672(14) 0.09735(14) 0.0537(9) Uani 1 1 d . . . . .
H112 H -0.1195 0.4857 0.1265 0.064 Uiso 1 1 calc R U . . .
C113 C 0.28405(9) 0.47343(10) 0.24832(12) 0.0294(5) Uani 1 1 d . . . . .
H113 H 0.3079 0.4994 0.2635 0.035 Uiso 1 1 calc R U . . .
C114 C 0.05415(15) 0.55909(13) 0.18944(12) 0.0557(9) Uani 1 1 d . . . . .
H114 H 0.0519 0.5371 0.1548 0.067 Uiso 1 1 calc R U . . .
C115 C -0.01615(9) 0.37550(10) 0.49412(10) 0.0258(5) Uani 1 1 d . . . . .
C116 C -0.12484(8) 0.28002(11) 0.45124(10) 0.0284(6) Uani 1 1 d . . . . .
C117 C -0.04247(10) 0.41048(12) 0.01204(11) 0.0360(6) Uani 1 1 d . . . . .
H117 H -0.0231 0.3919 -0.0174 0.043 Uiso 1 1 calc R U . . .
C118 C 0.16313(19) 0.7500 0.05796(19) 0.0530(12) Uani 1 2 d S T P . .
C119 C 0.21199(12) 0.63270(16) 0.88638(13) 0.0532(9) Uani 1 1 d . . . . .
C120 C 0.15466(13) 0.2500 1.02749(13) 0.0227(7) Uani 1 2 d S T P . .
N1 N 0.01663(9) 0.2500 0.10038(10) 0.0137(5) Uani 1 2 d S T P . .
N2 N 0.08976(6) 0.33266(7) 0.13199(7) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.15967(9) 0.2500 0.17012(10) 0.0139(5) Uani 1 2 d S T P . .
N4 N 0.06671(6) 0.51540(7) 0.45692(7) 0.0138(4) Uani 1 1 d . . . . .
N5 N 0.04035(6) 0.48044(7) 0.57291(7) 0.0137(3) Uani 1 1 d . . . . .


_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
Co1 N3 1.970(2) . ?
Co1 N2 1.9706(17) . ?
Co1 N2 1.9706(17) 8_565 ?
Co1 N1 1.980(2) . ?
Co2 N5 1.9691(16) . ?
Co2 N5 1.9692(16) 5_566 ?
Co2 N4 1.9796(16) 5_566 ?
Co2 N4 1.9797(16) . ?
S1 C119 1.526(3) . ?
S2 C119 1.523(3) . ?
S3 C118 1.551(5) . ?
S4 C118 1.534(5) . ?
C1 C42 1.349(3) . ?
C1 C45 1.434(3) . ?
C2 C28 1.419(3) . ?
C2 C25 1.423(3) . ?
C2 C18 1.452(3) . ?
C3 C85 1.384(3) . ?
C3 C45 1.387(3) . ?
C3 C8 1.498(3) . ?
C4 C4 1.339(5) 8_565 ?
C4 C85 1.432(3) . ?
C5 C57 1.389(4) . ?
C5 C34 1.445(3) . ?
C5 C34 1.445(3) 8_565 ?
C6 C92 1.342(3) . ?
C6 C35 1.435(3) . ?
C7 C7 1.344(5) 8_565 ?
C7 C14 1.437(3) . ?
C8 C31 1.388(3) . ?
C8 C97 1.397(3) . ?
C9 C56 1.377(3) . ?
C9 C117 1.384(3) . ?
C9 C76 1.490(3) . ?
C10 C10 1.373(5) 8_565 ?
C10 C33 1.448(3) . ?
C10 C16 1.452(3) . ?
C11 N4 1.382(3) . ?
C11 C23 1.392(3) . ?
C11 C92 1.434(3) . ?
C12 C107 1.386(3) . ?
C12 C29 1.444(3) . ?
C12 C19 1.449(3) . ?
C13 C16 1.386(3) . ?
C13 C13 1.446(5) 8_565 ?
C13 C93 1.449(3) . ?
C14 N1 1.378(2) . ?
C14 C76 1.384(3) . ?
C15 C86 1.344(3) . ?
C15 C22 1.434(3) . ?
C16 C81 1.438(3) . ?
C17 C72 1.378(3) . ?
C17 C89 1.382(3) . ?
C17 C46 1.496(3) . ?
C18 C103 1.420(3) . ?
C18 C24 1.420(3) . ?
C19 C120 1.386(5) . ?
C19 C12 1.449(3) 8_565 ?
C20 C36 1.378(4) . ?
C20 C108 1.442(4) . ?
C20 C110 1.447(3) . ?
C21 C54 1.418(3) . ?
C21 C28 1.425(3) . ?
C21 C59 1.446(3) . ?
C22 N5 1.383(2) . ?
C22 C23 1.392(3) . ?
C23 C69 1.493(3) . ?
C24 C115 1.428(3) . ?
C24 C88 1.448(3) . ?
C25 C33 1.420(3) . ?
C25 C81 1.446(3) . ?
C26 N5 1.380(3) . ?
C26 C46 1.389(3) 5_566 ?
C26 C86 1.432(3) . ?
C27 C39 1.379(4) . ?
C27 C41 1.442(3) . ?
C27 C91 1.446(3) . ?
C28 C55 1.446(3) . ?
C29 C108 1.393(3) . ?
C29 C29 1.442(5) 8_565 ?
C30 C48 1.410(3) . ?
C30 C79 1.430(3) . ?
C30 C36 1.446(3) . ?
C31 C38 1.385(3) . ?
C32 C84 1.413(3) . ?
C32 C106 1.416(3) . ?
C32 C32 1.470(5) 8_565 ?
C33 C54 1.414(3) . ?
C34 C78 1.390(3) . ?
C34 C37 1.447(3) . ?
C35 N4 1.380(3) . ?
C35 C46 1.387(3) . ?
C36 C107 1.444(3) . ?
C37 C71 1.391(3) . ?
C37 C37 1.446(5) 8_565 ?
C38 C113 1.376(3) . ?
C39 C70 1.442(3) . ?
C39 C66 1.445(3) . ?
C40 N2 1.378(3) . ?
C40 C76 1.390(3) . ?
C40 C42 1.424(3) . ?
C41 C90 1.393(5) . ?
C41 C27 1.442(3) 8_565 ?
C43 C94 1.367(4) . ?
C43 C89 1.386(3) . ?
C44 C100 1.393(3) . ?
C44 C61 1.441(3) . ?
C44 C83 1.443(3) . ?
C45 N2 1.382(3) . ?
C46 C26 1.389(3) 5_566 ?
C47 C48 1.419(3) . ?
C47 C70 1.426(4) . ?
C47 C68 1.446(3) . ?
C48 C87 1.461(4) . ?
C49 C96 1.379(3) . ?
C49 C57 1.441(3) . ?
C49 C67 1.448(3) . ?
C50 C93 1.387(3) . ?
C50 C99 1.442(3) . ?
C50 C82 1.448(3) . ?
C51 C101 1.379(4) . ?
C51 C98 1.392(3) . ?
C52 C80 1.379(3) . ?
C52 C120 1.445(3) . ?
C52 C60 1.447(3) . ?
C53 C60 1.416(3) . ?
C53 C91 1.419(3) . ?
C53 C77 1.464(4) . ?
C54 C54 1.463(5) 8_565 ?
C55 C88 1.377(3) . ?
C55 C71 1.445(3) . ?
C56 C112 1.390(4) . ?
C57 C49 1.441(3) 8_565 ?
C58 C66 1.389(3) . ?
C58 C100 1.445(3) . ?
C58 C90 1.446(3) . ?
C59 C59 1.384(5) 8_565 ?
C59 C71 1.443(3) . ?
C60 C60 1.432(5) 8_565 ?
C61 C68 1.378(3) . ?
C61 C64 1.446(3) . ?
C62 C116 1.417(3) . ?
C62 C67 1.419(3) . ?
C62 C74 1.465(4) . ?
C63 C101 1.378(4) . ?
C63 C65 1.387(3) . ?
C64 C87 1.417(3) . ?
C64 C106 1.422(4) . ?
C65 C69 1.391(3) . ?
C66 C68 1.441(3) . ?
C67 C67 1.420(5) 8_565 ?
C69 C98 1.393(3) . ?
C70 C77 1.421(3) . ?
C72 C114 1.387(4) . ?
C73 C112 1.361(4) . ?
C73 C102 1.367(4) . ?
C74 C95 1.415(3) . ?
C74 C115 1.415(3) . ?
C75 C75 1.378(5) 8_565 ?
C75 C108 1.441(3) . ?
C75 C84 1.449(3) . ?
C77 C79 1.414(3) . ?
C78 C88 1.441(3) . ?
C78 C96 1.442(3) . ?
C79 C80 1.445(3) . ?
C80 C107 1.440(3) . ?
C81 C99 1.384(3) . ?
C82 C105 1.378(4) . ?
C82 C95 1.445(3) . ?
C83 C83 1.374(5) 8_565 ?
C83 C106 1.449(3) . ?
C84 C110 1.420(4) . ?
C85 N3 1.381(2) . ?
C87 C110 1.420(3) . ?
C90 C58 1.446(3) 8_565 ?
C91 C91 1.420(5) 8_565 ?
C93 C104 1.445(3) . ?
C94 C114 1.370(4) . ?
C95 C103 1.431(3) . ?
C96 C115 1.448(3) . ?
C97 C109 1.384(3) . ?
C99 C103 1.441(3) . ?
C100 C100 1.446(5) 8_565 ?
C102 C117 1.383(4) . ?
C104 C111 1.395(5) . ?
C104 C93 1.445(3) 8_565 ?
C105 C111 1.439(3) . ?
C105 C116 1.448(3) . ?
C109 C113 1.387(3) . ?
C111 C105 1.439(3) 8_565 ?
C116 C116 1.431(5) 8_565 ?
C120 C52 1.445(3) 8_565 ?
N1 C14 1.378(2) 8_565 ?
N3 C85 1.381(2) 8_565 ?

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
N3 Co1 N2 89.88(5) . . ?
N3 Co1 N2 89.88(5) . 8_565 ?
N2 Co1 N2 176.83(10) . 8_565 ?
N3 Co1 N1 178.36(10) . . ?
N2 Co1 N1 90.16(5) . . ?
N2 Co1 N1 90.16(5) 8_565 . ?
N5 Co2 N5 180.0 . 5_566 ?
N5 Co2 N4 90.37(7) . 5_566 ?
N5 Co2 N4 89.63(7) 5_566 5_566 ?
N5 Co2 N4 89.63(7) . . ?
N5 Co2 N4 90.37(7) 5_566 . ?
N4 Co2 N4 180.00(8) 5_566 . ?
C42 C1 C45 106.81(19) . . ?
C28 C2 C25 115.9(2) . . ?
C28 C2 C18 119.01(19) . . ?
C25 C2 C18 118.2(2) . . ?
C85 C3 C45 122.91(19) . . ?
C85 C3 C8 117.66(18) . . ?
C45 C3 C8 119.42(19) . . ?
C4 C4 C85 107.22(12) 8_565 . ?
C57 C5 C34 119.86(16) . . ?
C57 C5 C34 119.86(16) . 8_565 ?
C34 C5 C34 108.0(3) . 8_565 ?
C92 C6 C35 106.92(18) . . ?
C7 C7 C14 106.91(12) 8_565 . ?
C31 C8 C97 118.8(2) . . ?
C31 C8 C3 120.13(19) . . ?
C97 C8 C3 120.98(18) . . ?
C56 C9 C117 118.3(2) . . ?
C56 C9 C76 121.0(2) . . ?
C117 C9 C76 120.7(2) . . ?
C10 C10 C33 119.92(13) 8_565 . ?
C10 C10 C16 120.11(12) 8_565 . ?
C33 C10 C16 108.35(19) . . ?
N4 C11 C23 125.35(18) . . ?
N4 C11 C92 110.41(17) . . ?
C23 C11 C92 124.23(18) . . ?
C107 C12 C29 120.2(2) . . ?
C107 C12 C19 119.7(2) . . ?
C29 C12 C19 108.1(2) . . ?
C16 C13 C13 119.94(13) . 8_565 ?
C16 C13 C93 119.3(2) . . ?
C13 C13 C93 107.96(13) 8_565 . ?
N1 C14 C76 125.40(18) . . ?
N1 C14 C7 110.78(19) . . ?
C76 C14 C7 123.81(19) . . ?
C86 C15 C22 107.33(18) . . ?
C13 C16 C81 121.0(2) . . ?
C13 C16 C10 120.0(2) . . ?
C81 C16 C10 106.82(18) . . ?
C72 C17 C89 118.2(2) . . ?
C72 C17 C46 122.2(2) . . ?
C89 C17 C46 119.65(19) . . ?
C103 C18 C24 116.0(2) . . ?
C103 C18 C2 119.1(2) . . ?
C24 C18 C2 118.5(2) . . ?
C120 C19 C12 119.90(16) . . ?
C120 C19 C12 119.90(16) . 8_565 ?
C12 C19 C12 107.6(3) . 8_565 ?
C36 C20 C108 120.2(2) . . ?
C36 C20 C110 119.7(2) . . ?
C108 C20 C110 108.3(2) . . ?
C54 C21 C28 121.12(19) . . ?
C54 C21 C59 121.3(2) . . ?
C28 C21 C59 108.12(19) . . ?
N5 C22 C23 125.90(18) . . ?
N5 C22 C15 110.40(17) . . ?
C23 C22 C15 123.68(18) . . ?
C22 C23 C11 122.79(18) . . ?
C22 C23 C69 118.07(18) . . ?
C11 C23 C69 119.11(18) . . ?
C18 C24 C115 121.3(2) . . ?
C18 C24 C88 121.3(2) . . ?
C115 C24 C88 107.9(2) . . ?
C33 C25 C2 121.0(2) . . ?
C33 C25 C81 108.33(19) . . ?
C2 C25 C81 121.4(2) . . ?
N5 C26 C46 125.95(18) . 5_566 ?
N5 C26 C86 110.92(17) . . ?
C46 C26 C86 123.10(19) 5_566 . ?
C39 C27 C41 120.0(2) . . ?
C39 C27 C91 119.8(2) . . ?
C41 C27 C91 108.8(2) . . ?
C2 C28 C21 121.6(2) . . ?
C2 C28 C55 121.2(2) . . ?
C21 C28 C55 107.93(19) . . ?
C108 C29 C29 119.74(14) . 8_565 ?
C108 C29 C12 119.7(2) . . ?
C29 C29 C12 108.09(13) 8_565 . ?
C48 C30 C79 121.4(2) . . ?
C48 C30 C36 121.2(2) . . ?
C79 C30 C36 108.0(2) . . ?
C38 C31 C8 120.7(2) . . ?
C84 C32 C106 116.1(2) . . ?
C84 C32 C32 118.65(15) . 8_565 ?
C106 C32 C32 118.49(15) . 8_565 ?
C54 C33 C25 121.92(19) . . ?
C54 C33 C10 121.3(2) . . ?
C25 C33 C10 107.91(19) . . ?
C78 C34 C5 119.6(2) . . ?
C78 C34 C37 119.7(2) . . ?
C5 C34 C37 108.0(2) . . ?
N4 C35 C46 126.19(18) . . ?
N4 C35 C6 110.65(17) . . ?
C46 C35 C6 123.13(19) . . ?
C20 C36 C107 120.3(2) . . ?
C20 C36 C30 120.2(2) . . ?
C107 C36 C30 108.2(2) . . ?
C71 C37 C37 119.67(13) . 8_565 ?
C71 C37 C34 119.8(2) . . ?
C37 C37 C34 107.94(13) 8_565 . ?
C113 C38 C31 120.2(2) . . ?
C27 C39 C70 119.7(2) . . ?
C27 C39 C66 120.0(2) . . ?
C70 C39 C66 108.5(2) . . ?
N2 C40 C76 126.11(19) . . ?
N2 C40 C42 110.67(18) . . ?
C76 C40 C42 123.19(19) . . ?
C90 C41 C27 120.20(17) . 8_565 ?
C90 C41 C27 120.20(17) . . ?
C27 C41 C27 106.5(3) 8_565 . ?
C1 C42 C40 107.30(19) . . ?
C94 C43 C89 120.1(2) . . ?
C100 C44 C61 120.1(2) . . ?
C100 C44 C83 120.0(2) . . ?
C61 C44 C83 107.3(2) . . ?
N2 C45 C3 125.55(19) . . ?
N2 C45 C1 110.34(18) . . ?
C3 C45 C1 124.09(19) . . ?
C35 C46 C26 122.91(19) . 5_566 ?
C35 C46 C17 118.77(18) . . ?
C26 C46 C17 118.30(18) 5_566 . ?
C48 C47 C70 121.2(2) . . ?
C48 C47 C68 121.5(2) . . ?
C70 C47 C68 108.0(2) . . ?
C30 C48 C47 116.3(2) . . ?
C30 C48 C87 118.9(2) . . ?
C47 C48 C87 118.4(2) . . ?
C96 C49 C57 120.1(2) . . ?
C96 C49 C67 119.8(2) . . ?
C57 C49 C67 108.5(2) . . ?
C93 C50 C99 120.6(2) . . ?
C93 C50 C82 119.9(2) . . ?
C99 C50 C82 107.0(2) . . ?
C101 C51 C98 119.9(2) . . ?
C80 C52 C120 120.1(2) . . ?
C80 C52 C60 119.9(2) . . ?
C120 C52 C60 108.2(2) . . ?
C60 C53 C91 116.3(2) . . ?
C60 C53 C77 118.5(2) . . ?
C91 C53 C77 118.4(2) . . ?
C33 C54 C21 116.0(2) . . ?
C33 C54 C54 118.61(13) . 8_565 ?
C21 C54 C54 118.73(13) . 8_565 ?
C88 C55 C71 119.9(2) . . ?
C88 C55 C28 119.8(2) . . ?
C71 C55 C28 108.56(19) . . ?
C9 C56 C112 120.7(2) . . ?
C5 C57 C49 120.16(17) . . ?
C5 C57 C49 120.16(17) . 8_565 ?
C49 C57 C49 107.0(3) . 8_565 ?
C66 C58 C100 120.0(2) . . ?
C66 C58 C90 119.6(2) . . ?
C100 C58 C90 107.9(2) . . ?
C59 C59 C71 119.91(13) 8_565 . ?
C59 C59 C21 119.89(13) 8_565 . ?
C71 C59 C21 108.48(19) . . ?
C53 C60 C60 121.14(14) . 8_565 ?
C53 C60 C52 121.5(2) . . ?
C60 C60 C52 108.07(14) 8_565 . ?
C68 C61 C44 120.2(2) . . ?
C68 C61 C64 120.0(2) . . ?
C44 C61 C64 108.2(2) . . ?
C116 C62 C67 115.8(2) . . ?
C116 C62 C74 118.6(2) . . ?
C67 C62 C74 118.9(2) . . ?
C101 C63 C65 120.3(2) . . ?
C87 C64 C106 121.4(2) . . ?
C87 C64 C61 121.2(2) . . ?
C106 C64 C61 108.2(2) . . ?
C63 C65 C69 120.5(2) . . ?
C58 C66 C68 120.0(2) . . ?
C58 C66 C39 120.3(2) . . ?
C68 C66 C39 107.0(2) . . ?
C62 C67 C67 121.56(15) . 8_565 ?
C62 C67 C49 121.2(2) . . ?
C67 C67 C49 108.03(14) 8_565 . ?
C61 C68 C66 120.1(2) . . ?
C61 C68 C47 119.8(2) . . ?
C66 C68 C47 108.5(2) . . ?
C65 C69 C98 118.65(19) . . ?
C65 C69 C23 121.2(2) . . ?
C98 C69 C23 120.11(19) . . ?
C77 C70 C47 121.1(2) . . ?
C77 C70 C39 121.8(2) . . ?
C47 C70 C39 108.1(2) . . ?
C37 C71 C59 120.4(2) . . ?
C37 C71 C55 120.1(2) . . ?
C59 C71 C55 106.90(18) . . ?
C17 C72 C114 120.4(2) . . ?
C112 C73 C102 119.4(2) . . ?
C95 C74 C115 116.3(2) . . ?
C95 C74 C62 118.6(2) . . ?
C115 C74 C62 118.3(2) . . ?
C75 C75 C108 120.10(14) 8_565 . ?
C75 C75 C84 119.97(15) 8_565 . ?
C108 C75 C84 108.3(2) . . ?
C14 C76 C40 123.31(19) . . ?
C14 C76 C9 118.86(18) . . ?
C40 C76 C9 117.83(19) . . ?
C79 C77 C70 116.4(2) . . ?
C79 C77 C53 118.5(2) . . ?
C70 C77 C53 118.3(2) . . ?
C34 C78 C88 120.1(2) . . ?
C34 C78 C96 120.2(2) . . ?
C88 C78 C96 107.24(19) . . ?
C77 C79 C30 121.1(2) . . ?
C77 C79 C80 121.6(2) . . ?
C30 C79 C80 108.0(2) . . ?
C52 C80 C107 120.2(2) . . ?
C52 C80 C79 119.7(2) . . ?
C107 C80 C79 108.3(2) . . ?
C99 C81 C16 119.7(2) . . ?
C99 C81 C25 120.0(2) . . ?
C16 C81 C25 108.58(19) . . ?
C105 C82 C95 120.1(2) . . ?
C105 C82 C50 120.0(2) . . ?
C95 C82 C50 108.3(2) . . ?
C83 C83 C44 120.23(14) 8_565 . ?
C83 C83 C106 119.97(15) 8_565 . ?
C44 C83 C106 108.2(2) . . ?
C32 C84 C110 121.5(2) . . ?
C32 C84 C75 121.2(2) . . ?
C110 C84 C75 108.0(2) . . ?
N3 C85 C3 125.98(18) . . ?
N3 C85 C4 110.42(18) . . ?
C3 C85 C4 123.58(19) . . ?
C15 C86 C26 106.80(18) . . ?
C64 C87 C110 115.8(2) . . ?
C64 C87 C48 118.8(2) . . ?
C110 C87 C48 118.6(2) . . ?
C55 C88 C78 120.5(2) . . ?
C55 C88 C24 119.9(2) . . ?
C78 C88 C24 108.5(2) . . ?
C17 C89 C43 121.1(2) . . ?
C41 C90 C58 119.78(17) . 8_565 ?
C41 C90 C58 119.78(17) . . ?
C58 C90 C58 108.1(3) 8_565 . ?
C53 C91 C91 121.36(14) . 8_565 ?
C53 C91 C27 121.7(2) . . ?
C91 C91 C27 107.95(15) 8_565 . ?
C6 C92 C11 107.29(18) . . ?
C50 C93 C104 120.1(2) . . ?
C50 C93 C13 119.6(2) . . ?
C104 C93 C13 108.0(2) . . ?
C43 C94 C114 119.3(2) . . ?
C74 C95 C103 121.4(2) . . ?
C74 C95 C82 121.4(2) . . ?
C103 C95 C82 108.0(2) . . ?
C49 C96 C78 120.1(2) . . ?
C49 C96 C115 119.9(2) . . ?
C78 C96 C115 108.4(2) . . ?
C109 C97 C8 120.1(2) . . ?
C51 C98 C69 120.6(2) . . ?
C81 C99 C103 119.5(2) . . ?
C81 C99 C50 119.8(2) . . ?
C103 C99 C50 108.7(2) . . ?
C44 C100 C58 119.5(2) . . ?
C44 C100 C100 119.72(14) . 8_565 ?
C58 C100 C100 108.03(13) . 8_565 ?
C63 C101 C51 120.0(2) . . ?
C73 C102 C117 120.7(3) . . ?
C18 C103 C95 121.2(2) . . ?
C18 C103 C99 121.4(2) . . ?
C95 C103 C99 108.0(2) . . ?
C111 C104 C93 119.61(16) . 8_565 ?
C111 C104 C93 119.61(16) . . ?
C93 C104 C93 108.2(3) 8_565 . ?
C82 C105 C111 120.3(2) . . ?
C82 C105 C116 119.8(2) . . ?
C111 C105 C116 108.4(2) . . ?
C32 C106 C64 121.3(2) . . ?
C32 C106 C83 121.4(2) . . ?
C64 C106 C83 108.1(2) . . ?
C12 C107 C80 120.2(2) . . ?
C12 C107 C36 119.7(2) . . ?
C80 C107 C36 107.5(2) . . ?
C29 C108 C75 120.2(2) . . ?
C29 C108 C20 119.9(2) . . ?
C75 C108 C20 107.2(2) . . ?
C97 C109 C113 120.4(2) . . ?
C87 C110 C84 121.4(2) . . ?
C87 C110 C20 121.2(2) . . ?
C84 C110 C20 108.2(2) . . ?
C104 C111 C105 120.04(17) . . ?
C104 C111 C105 120.03(17) . 8_565 ?
C105 C111 C105 107.5(3) . 8_565 ?
C73 C112 C56 120.4(3) . . ?
C38 C113 C109 119.7(2) . . ?
C94 C114 C72 120.8(3) . . ?
C74 C115 C24 121.3(2) . . ?
C74 C115 C96 121.6(2) . . ?
C24 C115 C96 108.0(2) . . ?
C62 C116 C116 121.35(15) . 8_565 ?
C62 C116 C105 121.4(2) . . ?
C116 C116 C105 107.90(15) 8_565 . ?
C102 C117 C9 120.4(2) . . ?
S4 C118 S3 180.0(3) . . ?
S2 C119 S1 178.8(3) . . ?
C19 C120 C52 119.96(16) . 8_565 ?
C19 C120 C52 119.96(16) . . ?
C52 C120 C52 107.4(3) 8_565 . ?
C14 N1 C14 104.6(2) 8_565 . ?
C14 N1 Co1 127.70(11) 8_565 . ?
C14 N1 Co1 127.70(11) . . ?
C40 N2 C45 104.83(17) . . ?
C40 N2 Co1 127.24(14) . . ?
C45 N2 Co1 127.90(14) . . ?
C85 N3 C85 104.7(2) . 8_565 ?
C85 N3 Co1 127.51(11) . . ?
C85 N3 Co1 127.51(11) 8_565 . ?
C35 N4 C11 104.71(16) . . ?
C35 N4 Co2 127.01(13) . . ?
C11 N4 Co2 128.18(13) . . ?
C26 N5 C22 104.53(16) . . ?
C26 N5 Co2 127.49(13) . . ?
C22 N5 Co2 127.97(13) . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1875456'
loop_
_audit_author_name
_audit_author_address
'Jun Yan'
; Central South University
China
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H30 N4 S2'
_chemical_formula_weight         1531.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.4771(7)
_cell_length_b                   19.6561(7)
_cell_length_c                   20.6533(7)
_cell_angle_alpha                85.686(2)
_cell_angle_beta                 68.147(2)
_cell_angle_gamma                89.352(2)
_cell_volume                     6565.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9424
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.28

_exptl_crystal_description       Rod
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68414
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.039
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             24026
_reflns_number_gt                14557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
During the refinement, the slight rotation disorder of C70 was found, which caused some level B alarms 
in checkcif reported.  the 'SIMU'order was used in the refinement and  Some atoms on C70
cage was refined with restraint commands 'ISOR' or 'DFIX'.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1453P)²+9.5890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24026
_refine_ls_number_parameters     2155
_refine_ls_number_restraints     2003
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.2921
_refine_ls_wR_factor_gt          0.2605
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.014
_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
S1 S 0.07437(11) 0.66307(8) 0.62254(9) 0.0651(5) Uani 1 1 d . U . . .
S2 S 0.11713(11) 0.81611(8) 0.58468(8) 0.0652(5) Uani 1 1 d . U . . .
S3 S 0.47450(17) 0.61607(12) 0.14625(14) 0.1132(9) Uani 1 1 d . U . . .
S4 S 0.5700(2) 0.5719(2) 0.00217(13) 0.1560(15) Uani 1 1 d . U . . .
N1 N 0.4651(2) 0.02128(17) 0.84239(17) 0.0247(8) Uani 1 1 d D U . . .
N2 N 0.6226(2) -0.04571(17) 0.80059(17) 0.0245(8) Uani 1 1 d . U . . .
N3 N 0.5758(2) -0.12092(18) 0.93794(17) 0.0257(8) Uani 1 1 d D U . . .
N4 N 0.4202(2) -0.04993(17) 0.98094(17) 0.0239(8) Uani 1 1 d . U . . .
N5 N 0.2762(2) 0.45022(17) 0.61670(16) 0.0205(7) Uani 1 1 d D U . . .
N6 N 0.0847(2) 0.45075(17) 0.81047(16) 0.0232(8) Uani 1 1 d D U . . .
N7 N 0.1030(2) 0.49115(16) 0.66733(16) 0.0218(7) Uani 1 1 d . U . . .
N8 N 0.2552(2) 0.40545(16) 0.75948(16) 0.0216(7) Uani 1 1 d . U . . .
C1 C 0.5675(4) 0.2900(3) 0.5629(3) 0.0655(19) Uani 1 1 d . U . . .
H1 H 0.5808 0.2528 0.5356 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6263(3) 0.3211(3) 0.5792(3) 0.0502(15) Uani 1 1 d . U . . .
H2 H 0.6804 0.3064 0.5616 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6059(3) 0.3743(3) 0.6219(3) 0.0420(12) Uani 1 1 d . U . . .
H3 H 0.6460 0.3950 0.6338 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5262(3) 0.3970(2) 0.6469(2) 0.0345(11) Uani 1 1 d . U . . .
H4 H 0.5124 0.4328 0.6759 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4884(3) 0.3138(3) 0.5870(3) 0.0519(15) Uani 1 1 d . U . . .
H5 H 0.4489 0.2933 0.5741 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4661(2) 0.3665(2) 0.6290(2) 0.0262(9) Uani 1 1 d . U . . .
C7 C 0.3795(2) 0.3927(2) 0.6551(2) 0.0221(9) Uani 1 1 d . U . . .
C8 C 0.3325(2) 0.3804(2) 0.7262(2) 0.0208(8) Uani 1 1 d . U . . .
C9 C 0.3580(2) 0.3416(2) 0.7762(2) 0.0247(9) Uani 1 1 d . U . . .
H9 H 0.4074 0.3186 0.7665 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2982(3) 0.3444(2) 0.8390(2) 0.0287(10) Uani 1 1 d . U . . .
H10 H 0.2980 0.3242 0.8812 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2337(2) 0.3850(2) 0.8287(2) 0.0226(9) Uani 1 1 d . U . . .
C12 C 0.1600(2) 0.40163(19) 0.88273(19) 0.0202(8) Uani 1 1 d . U . . .
C13 C 0.1541(2) 0.3827(2) 0.95541(19) 0.0222(9) Uani 1 1 d . U . . .
C14 C 0.0939(2) 0.3365(2) 1.0000(2) 0.0259(9) Uani 1 1 d . U . . .
H14 H 0.0547 0.3190 0.9849 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0919(3) 0.3165(2) 1.0664(2) 0.0347(11) Uani 1 1 d . U . . .
H15 H 0.0517 0.2855 1.0953 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1484(3) 0.3420(2) 1.0898(2) 0.0386(12) Uani 1 1 d . U . . .
H16 H 0.1473 0.3278 1.1341 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2074(3) 0.3890(3) 1.0475(2) 0.0430(12) Uani 1 1 d . U . . .
H17 H 0.2448 0.4076 1.0639 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2107(3) 0.4085(2) 0.9804(2) 0.0345(11) Uani 1 1 d . U . . .
H18 H 0.2514 0.4393 0.9518 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0922(2) 0.43320(19) 0.87317(19) 0.0208(9) Uani 1 1 d . U . . .
C20 C 0.0166(3) 0.4498(2) 0.9272(2) 0.0254(9) Uani 1 1 d . U . . .
H20 H 0.0049 0.4447 0.9751 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0351(2) 0.4743(2) 0.8958(2) 0.0256(9) Uani 1 1 d . U . . .
H21 H -0.0886 0.4890 0.9184 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0073(2) 0.4735(2) 0.8221(2) 0.0220(9) Uani 1 1 d . U . . .
C23 C -0.0262(2) 0.4907(2) 0.7708(2) 0.0236(9) Uani 1 1 d . U . . .
C24 C -0.1164(3) 0.5017(2) 0.7953(2) 0.0281(10) Uani 1 1 d . U . . .
C25 C -0.1482(3) 0.5626(2) 0.7764(2) 0.0324(11) Uani 1 1 d . U . . .
H25 H -0.1123 0.5973 0.7490 0.039 Uiso 1 1 calc R U . . .
C26 C -0.2327(3) 0.5715(3) 0.7984(2) 0.0412(12) Uani 1 1 d . U . . .
H26 H -0.2531 0.6122 0.7859 0.049 Uiso 1 1 calc R U . . .
C27 C -0.2866(3) 0.5205(3) 0.8386(2) 0.0458(14) Uani 1 1 d . U . . .
H27 H -0.3431 0.5267 0.8530 0.055 Uiso 1 1 calc R U . . .
C28 C -0.2567(3) 0.4602(3) 0.8574(2) 0.0428(13) Uani 1 1 d . U . . .
H28 H -0.2931 0.4256 0.8843 0.051 Uiso 1 1 calc R U . . .
C29 C -0.1723(3) 0.4509(3) 0.8364(2) 0.0337(11) Uani 1 1 d . U . . .
H29 H -0.1527 0.4103 0.8499 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0196(2) 0.4952(2) 0.6980(2) 0.0214(9) Uani 1 1 d . U . . .
C31 C 0.6330(3) -0.0088(2) 0.7386(2) 0.0253(9) Uani 1 1 d . U . . .
C32 C 0.0464(2) 0.5061(2) 0.5826(2) 0.0258(9) Uani 1 1 d . U . . .
H32 H 0.0421 0.5114 0.5390 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1219(3) 0.4986(2) 0.5962(2) 0.0242(9) Uani 1 1 d . U . . .
C34 C -0.0161(2) 0.5040(2) 0.6453(2) 0.0244(9) Uani 1 1 d . U . . .
H197 H -0.0719 0.5075 0.6531 0.029 Uiso 1 1 calc R U . . .
C35 C 0.1835(3) 0.5780(2) 0.4505(2) 0.0297(10) Uani 1 1 d . U . . .
H35 H 0.1606 0.6093 0.4838 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1921(3) 0.5946(3) 0.3817(2) 0.0382(12) Uani 1 1 d . U . . .
H36 H 0.1748 0.6368 0.3694 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2263(3) 0.5491(3) 0.3315(2) 0.0396(12) Uani 1 1 d . U . . .
H37 H 0.2330 0.5607 0.2852 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2505(3) 0.4859(3) 0.3505(2) 0.0379(12) Uani 1 1 d . U . . .
H38 H 0.2725 0.4545 0.3172 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2420(3) 0.4694(2) 0.4190(2) 0.0317(10) Uani 1 1 d . U . . .
H39 H 0.2587 0.4269 0.4312 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2087(2) 0.5153(2) 0.4703(2) 0.0238(9) Uani 1 1 d . U . . .
C41 C 0.2010(2) 0.4975(2) 0.5440(2) 0.0226(9) Uani 1 1 d . U . . .
C42 C 0.2724(3) 0.4775(2) 0.55478(19) 0.0236(9) Uani 1 1 d . U . . .
C43 C 0.3543(3) 0.4756(2) 0.5029(2) 0.0284(10) Uani 1 1 d . U . . .
H43 H 0.3709 0.4925 0.4564 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4030(2) 0.4450(2) 0.5338(2) 0.0257(9) Uani 1 1 d . U . . .
H44 H 0.4589 0.4365 0.5120 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3536(2) 0.4279(2) 0.60594(19) 0.0200(8) Uani 1 1 d . U . . .
C46 C 0.3638(3) -0.2613(3) 1.2472(2) 0.0421(13) Uani 1 1 d . U . . .
H46 H 0.3416 -0.2865 1.2901 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4374(3) -0.2254(2) 1.2296(2) 0.0397(12) Uani 1 1 d . U . . .
H47 H 0.4650 -0.2267 1.2604 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4697(3) -0.1872(2) 1.1656(2) 0.0308(10) Uani 1 1 d . U . . .
H48 H 0.5196 -0.1637 1.1536 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4289(2) -0.1835(2) 1.1192(2) 0.0253(9) Uani 1 1 d . U . . .
C50 C 0.3547(3) -0.2210(2) 1.1378(2) 0.0323(10) Uani 1 1 d . U . . .
H50 H 0.3265 -0.2196 1.1075 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4603(3) -0.1405(2) 1.0519(2) 0.0251(9) Uani 1 1 d . U . . .
C52 C 0.4097(3) -0.0880(2) 1.0428(2) 0.0247(9) Uani 1 1 d . U . . .
C53 C 0.3349(3) -0.0670(2) 1.0970(2) 0.0278(10) Uani 1 1 d . U . . .
H53 H 0.3144 -0.0837 1.1438 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3007(3) -0.0190(2) 1.0672(2) 0.0285(10) Uani 1 1 d . U . . .
H54 H 0.2521 0.0038 1.0895 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3534(3) -0.0091(2) 0.9937(2) 0.0241(9) Uani 1 1 d . U . . .
C56 C 0.3347(3) 0.0322(2) 0.9433(2) 0.0253(9) Uani 1 1 d . U . . .
C57 C 0.1789(3) 0.0266(3) 0.9929(2) 0.0335(11) Uani 1 1 d . U . . .
H57 H 0.1809 -0.0207 0.9986 0.040 Uiso 1 1 calc R U . . .
C58 C 0.2525(3) 0.0655(2) 0.9651(2) 0.0279(10) Uani 1 1 d . U . . .
C59 C 0.1039(3) 0.0582(3) 1.0117(2) 0.0454(13) Uani 1 1 d . U . . .
H59 H 0.0555 0.0322 1.0300 0.054 Uiso 1 1 calc R U . . .
C60 C 0.1002(3) 0.1287(3) 1.0035(2) 0.0500(15) Uani 1 1 d . U . . .
H60 H 0.0494 0.1499 1.0170 0.060 Uiso 1 1 calc R U . . .
C61 C 0.1716(4) 0.1670(3) 0.9756(3) 0.0488(14) Uani 1 1 d . U . . .
H61 H 0.1691 0.2142 0.9694 0.059 Uiso 1 1 calc R U . . .
C62 C 0.2469(3) 0.1361(2) 0.9566(2) 0.0357(11) Uani 1 1 d . U . . .
H62 H 0.2949 0.1627 0.9378 0.043 Uiso 1 1 calc R U . . .
C63 C 0.3864(3) 0.0435(2) 0.8729(2) 0.0249(9) Uani 1 1 d . U . . .
C64 C 0.3656(3) 0.0805(2) 0.8186(2) 0.0283(10) Uani 1 1 d . U . . .
H64 H 0.3155 0.1009 0.8244 0.034 Uiso 1 1 calc R U . . .
C65 C 0.4313(3) 0.0801(2) 0.7585(2) 0.0324(10) Uani 1 1 d . U . . .
H65 H 0.4349 0.1005 0.7153 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4947(3) 0.0431(2) 0.7724(2) 0.0261(9) Uani 1 1 d . U . . .
C67 C 0.5742(3) 0.0314(2) 0.7244(2) 0.0269(10) Uani 1 1 d . U . . .
C68 C 0.5961(3) 0.0613(2) 0.6511(2) 0.0342(11) Uani 1 1 d . U . . .
C69 C 0.6584(3) 0.1118(2) 0.6243(3) 0.0486(14) Uani 1 1 d . U . . .
H69 H 0.6832 0.1286 0.6528 0.058 Uiso 1 1 calc R U . . .
C70 C 0.6824(5) 0.1365(3) 0.5547(4) 0.078(2) Uani 1 1 d . U . . .
H70 H 0.7241 0.1695 0.5366 0.094 Uiso 1 1 calc R U . . .
C71 C 0.6458(6) 0.1130(4) 0.5119(3) 0.092(3) Uani 1 1 d . U . . .
H71 H 0.6625 0.1298 0.4653 0.110 Uiso 1 1 calc R U . . .
C72 C 0.5854(5) 0.0654(4) 0.5386(3) 0.078(2) Uani 1 1 d . U . . .
H72 H 0.5603 0.0498 0.5098 0.094 Uiso 1 1 calc R U . . .
C73 C 0.5592(4) 0.0388(3) 0.6078(3) 0.0495(14) Uani 1 1 d . U . . .
H73 H 0.5171 0.0061 0.6248 0.059 Uiso 1 1 calc R U . . .
C74 C 0.7141(3) -0.0209(2) 0.6882(2) 0.0289(10) Uani 1 1 d . U . . .
H74 H 0.7370 -0.0014 0.6425 0.035 Uiso 1 1 calc R U . . .
C75 C 0.7502(3) -0.0656(2) 0.7197(2) 0.0291(10) Uani 1 1 d . U . . .
H75 H 0.8030 -0.0828 0.6997 0.035 Uiso 1 1 calc R U . . .
C76 C 0.6926(3) -0.0821(2) 0.7902(2) 0.0246(9) Uani 1 1 d . U . . .
C77 C 0.7058(2) -0.1316(2) 0.8373(2) 0.0235(9) Uani 1 1 d . U . . .
C78 C 0.7875(3) -0.1657(2) 0.8130(2) 0.0268(10) Uani 1 1 d . U . . .
C79 C 0.8464(3) -0.1502(2) 0.8399(2) 0.0295(10) Uani 1 1 d . U . . .
H79 H 0.8331 -0.1214 0.8761 0.035 Uiso 1 1 calc R U . . .
C80 C 0.9239(3) -0.1766(2) 0.8140(2) 0.0352(11) Uani 1 1 d . U . . .
H80 H 0.9629 -0.1652 0.8322 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9442(3) -0.2203(3) 0.7605(2) 0.0392(12) Uani 1 1 d . U . . .
H81 H 0.9968 -0.2382 0.7426 0.047 Uiso 1 1 calc R U . . .
C82 C 0.8852(3) -0.2371(3) 0.7340(2) 0.0407(12) Uani 1 1 d . U . . .
H82 H 0.8981 -0.2669 0.6987 0.049 Uiso 1 1 calc R U . . .
C83 C 0.8079(3) -0.2099(2) 0.7596(2) 0.0346(11) Uani 1 1 d . U . . .
H83 H 0.7689 -0.2210 0.7412 0.041 Uiso 1 1 calc R U . . .
C84 C 0.6485(3) -0.1516(2) 0.9043(2) 0.0266(9) Uani 1 1 d . U . . .
C85 C 0.6557(3) -0.2093(2) 0.9482(2) 0.0282(10) Uani 1 1 d . U . . .
H85 H 0.6997 -0.2391 0.9381 0.034 Uiso 1 1 calc R U . . .
C86 C 0.5872(3) -0.2128(2) 1.0069(2) 0.0305(10) Uani 1 1 d . U . . .
H86 H 0.5751 -0.2458 1.0441 0.037 Uiso 1 1 calc R U . . .
C87 C 0.5365(3) -0.1567(2) 1.0016(2) 0.0256(9) Uani 1 1 d . U . . .
C88 C 0.3235(3) -0.2598(2) 1.2010(2) 0.0391(12) Uani 1 1 d . U . . .
H88 H 0.2749 -0.2851 1.2124 0.047 Uiso 1 1 calc R U . . .
C89 C 0.2578(5) 0.8812(3) 0.7547(4) 0.077(2) Uani 1 1 d . U . . .
C90 C 0.1800(4) 0.8408(4) 0.7783(4) 0.071(2) Uani 1 1 d . U . . .
C91 C 0.2883(5) 0.9025(3) 0.7999(4) 0.0675(18) Uani 1 1 d . U . . .
C92 C 0.2432(5) 0.8862(3) 0.8754(4) 0.078(2) Uani 1 1 d . U . . .
C93 C 0.1726(5) 0.8509(4) 0.8967(4) 0.077(2) Uani 1 1 d . U . . .
C94 C 0.1396(5) 0.8284(4) 0.8477(5) 0.084(2) Uani 1 1 d . U . . .
C95 C 0.1923(5) 0.7929(4) 0.7275(4) 0.079(2) Uani 1 1 d . U . . .
C96 C 0.2745(5) 0.8038(4) 0.6732(4) 0.0716(19) Uani 1 1 d . U . . .
C97 C 0.3137(5) 0.8572(3) 0.6893(3) 0.0681(19) Uani 1 1 d . U . . .
C98 C 0.3993(5) 0.8606(3) 0.6715(3) 0.0629(18) Uani 1 1 d . U . . .
C99 C 0.4312(5) 0.8824(3) 0.7232(4) 0.071(2) Uani 1 1 d . U . . .
C100 C 0.3728(5) 0.9009(3) 0.7877(4) 0.0695(19) Uani 1 1 d . U . . .
C101 C 0.3025(5) 0.8717(3) 0.9068(4) 0.073(2) Uani 1 1 d . U . . .
C102 C 0.3848(5) 0.8808(3) 0.8502(4) 0.074(2) Uani 1 1 d . U . . .
C103 C 0.5064(5) 0.8550(3) 0.7214(5) 0.078(2) Uani 1 1 d . U . . .
C104 C 0.2889(6) 0.8220(4) 0.9589(4) 0.080(2) Uani 1 1 d . U . . .
C106 C 0.2134(6) 0.7824(4) 0.9828(3) 0.083(2) Uani 1 1 d . U . . .
C107 C 0.1951(4) 0.6585(3) 0.9831(3) 0.069(2) Uani 1 1 d . U . . .
C108 C 0.4456(5) 0.8132(4) 0.6251(3) 0.080(2) Uani 1 1 d . U . . .
C109 C 0.1147(4) 0.7410(5) 0.9359(5) 0.088(3) Uani 1 1 d . U . . .
C110 C 0.1053(4) 0.7604(4) 0.8728(5) 0.080(2) Uani 1 1 d . U . . .
C111 C 0.1156(4) 0.7121(4) 0.8211(5) 0.079(2) Uani 1 1 d . U . . .
C112 C 0.1601(5) 0.7299(4) 0.7497(5) 0.083(2) Uani 1 1 d . U . . .
C113 C 0.4050(6) 0.7574(4) 0.6083(3) 0.080(2) Uani 1 1 d . U . . .
C114 C 0.3187(6) 0.7488(4) 0.6379(4) 0.078(2) Uani 1 1 d . U . . .
C115 C 0.5224(6) 0.7897(5) 0.6252(4) 0.101(3) Uani 1 1 d . U . . .
C116 C 0.5503(4) 0.8106(4) 0.6709(5) 0.090(3) Uani 1 1 d . U . . .
C117 C 0.5166(4) 0.8335(4) 0.7883(6) 0.093(3) Uani 1 1 d . U . . .
C118 C 0.4509(4) 0.8435(3) 0.8517(4) 0.0679(18) Uani 1 1 d . U . . .
C119 C 0.4347(6) 0.7860(4) 0.9099(5) 0.087(2) Uani 1 1 d . U . . .
C120 C 0.3556(6) 0.7770(4) 0.9585(4) 0.081(2) Uani 1 1 d . U . . .
C121 C 0.5686(4) 0.7797(5) 0.7744(6) 0.096(3) Uani 1 1 d . U . . .
C122 C 0.5938(4) 0.7590(4) 0.7057(6) 0.100(3) Uani 1 1 d . U . . .
C123 C 0.5304(6) 0.7156(4) 0.6061(4) 0.099(3) Uani 1 1 d . U . . .
C124 C 0.4576(6) 0.6987(4) 0.5971(3) 0.076(2) Uani 1 1 d . U . . .
C125 C 0.2800(6) 0.6785(4) 0.6642(4) 0.081(2) Uani 1 1 d . U . . .
C126 C 0.2045(5) 0.6724(4) 0.7181(4) 0.0728(19) Uani 1 1 d . U . . .
C127 C 0.1346(3) 0.6428(4) 0.8369(4) 0.0645(18) Uani 1 1 d . U . . .
C128 C 0.1882(4) 0.6163(4) 0.7757(4) 0.074(2) Uani 1 1 d . U . . .
C129 C 0.1414(3) 0.6250(3) 0.9002(3) 0.0614(17) Uani 1 1 d . U . . .
C130 C 0.1309(4) 0.6763(4) 0.9503(4) 0.083(2) Uani 1 1 d . U . . .
C131 C 0.3331(6) 0.6238(4) 0.6561(4) 0.079(2) Uani 1 1 d . U . . .
C132 C 0.4218(5) 0.6363(4) 0.6190(3) 0.075(2) Uani 1 1 d . U . . .
C133 C 0.2342(6) 0.7116(5) 0.9971(3) 0.092(3) Uani 1 1 d . U . . .
C134 C 0.3185(6) 0.7079(5) 0.9842(3) 0.083(2) Uani 1 1 d . U . . .
C135 C 0.6014(4) 0.6958(5) 0.6866(5) 0.093(3) Uani 1 1 d . U . . .
C136 C 0.4849(6) 0.7296(4) 0.8950(5) 0.093(3) Uani 1 1 d . U . . .
C137 C 0.4501(5) 0.6616(4) 0.9188(4) 0.073(2) Uani 1 1 d . U . . .
C138 C 0.3636(5) 0.6491(4) 0.9581(3) 0.0687(19) Uani 1 1 d . U . . .
C139 C 0.2386(4) 0.5998(3) 0.9520(3) 0.0561(16) Uani 1 1 d . U . . .
C140 C 0.2066(4) 0.5795(3) 0.9019(3) 0.0573(16) Uani 1 1 d . U . . .
C141 C 0.5326(5) 0.6045(4) 0.6598(4) 0.074(2) Uani 1 1 d . U . . .
C142 C 0.4615(5) 0.5847(3) 0.6540(3) 0.068(2) Uani 1 1 d . U . . .
C144 C 0.3195(4) 0.5708(3) 0.7098(3) 0.0521(15) Uani 1 1 d . U . . .
C145 C 0.3964(5) 0.5483(3) 0.7087(3) 0.0677(19) Uani 1 1 d . U . . .
C146 C 0.4075(5) 0.5299(3) 0.7688(3) 0.0647(18) Uani 1 1 d . U . . .
C147 C 0.3385(4) 0.5334(2) 0.8353(3) 0.0502(14) Uani 1 1 d . U . . .
C148 C 0.3700(4) 0.5536(3) 0.8846(3) 0.0529(15) Uani 1 1 d . U . . .
C149 C 0.4579(5) 0.5646(3) 0.8510(4) 0.0677(18) Uani 1 1 d . U . . .
C150 C 0.4838(4) 0.5489(3) 0.7770(4) 0.0634(18) Uani 1 1 d . U . . .
C151 C 0.4961(5) 0.6155(4) 0.8673(4) 0.075(2) Uani 1 1 d . U . . .
C152 C 0.5625(4) 0.6547(4) 0.8108(5) 0.079(2) Uani 1 1 d . U . . .
C153 C 0.3229(4) 0.5929(3) 0.9402(3) 0.0564(16) Uani 1 1 d . U . . .
C154 C 0.2592(4) 0.5514(3) 0.8396(3) 0.0516(15) Uani 1 1 d . U . . .
C155 C 0.2473(4) 0.5708(3) 0.7746(4) 0.0626(17) Uani 1 1 d . U . . .
C156 C 0.1559(5) 0.7954(4) 0.9534(4) 0.083(2) Uani 1 1 d . U . . .
C158 C 0.5547(5) 0.7250(5) 0.8272(6) 0.090(3) Uani 1 1 d . U . . .
C159 C 0.5847(4) 0.6383(5) 0.7417(6) 0.095(3) Uani 1 1 d . U . . .
C160 C 0.5452(5) 0.5845(4) 0.7270(5) 0.094(3) Uani 1 1 d . U . . .
C163 C 0.2450(5) 0.0680(5) 0.6996(5) 0.084(2) Uani 1 1 d . U . . .
C164 C 0.1756(8) 0.0432(7) 0.7629(5) 0.132(4) Uani 1 1 d . U . . .
C166 C 0.1227(5) 0.2566(4) 0.7980(4) 0.077(2) Uani 1 1 d . U . . .
C173 C -0.0882(5) 0.1103(7) 0.8575(4) 0.112(3) Uani 1 1 d . U . . .
C174 C 0.1148(8) -0.0031(5) 0.7519(8) 0.128(4) Uani 1 1 d . U . . .
C182 C 0.2524(6) 0.0370(5) 0.6383(6) 0.105(3) Uani 1 1 d . U . . .
C185 C 0.2493(11) 0.0531(8) 0.5184(6) 0.182(7) Uani 1 1 d . U . . .
C186 C 0.2937(7) 0.0733(7) 0.5714(6) 0.117(3) Uani 1 1 d . U . . .
C187 C 0.3139(5) 0.1397(10) 0.5674(7) 0.147(5) Uani 1 1 d . U . . .
C191 C 0.1636(10) 0.1669(11) 0.4473(4) 0.156(6) Uani 1 1 d . U . . .
C193 C 0.1196(6) 0.0493(6) 0.4944(5) 0.105(3) Uani 1 1 d . U . . .
C198 C 0.1083(10) 0.2947(5) 0.5144(5) 0.140(4) Uani 1 1 d . U . . .
C201 C -0.1502(4) 0.1391(6) 0.7580(5) 0.100(3) Uani 1 1 d . U . . .
C202 C -0.1362(4) 0.1696(5) 0.6929(4) 0.083(2) Uani 1 1 d . U . . .
C210 C 0.0426(8) 0.2462(6) 0.5048(4) 0.114(3) Uani 1 1 d . U . . .
C211 C 0.0737(7) 0.1888(6) 0.4701(4) 0.107(3) Uani 1 1 d . U . . .
C216 C -0.0530(7) 0.2709(5) 0.6202(5) 0.118(4) Uani 1 1 d . U . . .
C217 C -0.1110(4) 0.2381(5) 0.6832(4) 0.079(2) Uani 1 1 d . U . . .
C225 C 0.0969(3) 0.7392(3) 0.6024(2) 0.0443(13) Uani 1 1 d . U . . .
C226 C 0.5682(4) 0.6698(5) 0.6371(5) 0.100(3) Uani 1 1 d . U . . .
C227 C 0.0358(10) 0.0115(6) 0.8078(7) 0.135(4) Uani 1 1 d . U . . .
C300 C 0.5220(4) 0.5941(3) 0.0741(4) 0.0640(17) Uani 1 1 d . U . . .
C301 C 0.0914(6) 0.1981(5) 0.8430(4) 0.082(2) Uani 1 1 d . U . . .
C302 C 0.0159(7) 0.1820(7) 0.8687(5) 0.126(4) Uani 1 1 d . U . . .
C303 C -0.0151(8) 0.1086(7) 0.8734(4) 0.131(4) Uani 1 1 d . U . . .
C304 C 0.0470(7) 0.0719(8) 0.8523(5) 0.129(4) Uani 1 1 d . U . . .
C305 C 0.1362(8) 0.0792(8) 0.8158(6) 0.134(4) Uani 1 1 d . U . . .
C306 C 0.1587(7) 0.1427(5) 0.8140(5) 0.107(3) Uani 1 1 d . U . . .
C308 C -0.1346(3) 0.1967(4) 0.7988(4) 0.112(3) Uani 1 1 d G U . . .
C310 C -0.1083(4) 0.2550(4) 0.7534(4) 0.113(3) Uani 1 1 d G U . . .
C311 C -0.0471(5) 0.2970(3) 0.7575(4) 0.150(4) Uani 1 1 d G U . . .
C312 C -0.0123(4) 0.2808(4) 0.8071(5) 0.137(5) Uani 1 1 d G U . . .
C431 C -0.0386(5) 0.2225(5) 0.8525(3) 0.137(5) Uani 1 1 d G U . . .
C430 C -0.0997(4) 0.1805(4) 0.8484(3) 0.219(9) Uani 1 1 d G U . . .
C167 C 0.0737(8) 0.2969(4) 0.7782(5) 0.109(3) Uani 1 1 d . U . . .
C313 C 0.1593(5) 0.3225(3) 0.5920(5) 0.137(4) Uani 1 1 d G U . . .
C314 C 0.0895(6) 0.3202(3) 0.5750(4) 0.181(6) Uani 1 1 d G U . . .
C315 C 0.0116(5) 0.3197(3) 0.6275(6) 0.120(4) Uani 1 1 d G U . . .
C316 C 0.0033(5) 0.3215(3) 0.6969(5) 0.143(4) Uani 1 1 d G U . . .
C509 C 0.0731(7) 0.3238(3) 0.7139(4) 0.192(6) Uani 1 1 d G U . . .
C504 C 0.1511(6) 0.3243(3) 0.6614(5) 0.132(4) Uani 1 1 d G U . . .
C320 C 0.2252(4) 0.1776(4) 0.7514(4) 0.0695(18) Uani 1 1 d . U . . .
C321 C 0.2699(5) 0.1405(6) 0.6930(5) 0.100(3) Uani 1 1 d . U . . .
C322 C 0.3030(5) 0.1746(8) 0.6275(6) 0.123(4) Uani 1 1 d . U . . .
C323 C 0.2712(6) 0.2497(7) 0.6201(5) 0.126(4) Uani 1 1 d . U . . .
C324 C 0.2198(6) 0.2776(4) 0.6782(4) 0.095(3) Uani 1 1 d . U . . .
C325 C 0.2018(5) 0.2420(4) 0.7443(4) 0.082(2) Uani 1 1 d . U . . .
C326 C -0.1040(4) 0.1294(5) 0.6318(4) 0.074(2) Uani 1 1 d . U . . .
C327 C -0.0784(5) 0.0587(5) 0.6396(4) 0.097(3) Uani 1 1 d . U . . .
C328 C -0.0108(7) 0.0345(5) 0.5838(6) 0.110(3) Uani 1 1 d . U . . .
C329 C 0.0284(10) 0.0723(9) 0.5227(6) 0.155(5) Uani 1 1 d . U . . .
C330 C 0.0054(8) 0.1319(7) 0.5122(6) 0.123(4) Uani 1 1 d . U . . .
C331 C -0.0611(5) 0.1632(6) 0.5679(4) 0.095(3) Uani 1 1 d . U . . .
C332 C 0.2329(9) 0.2917(6) 0.5479(7) 0.138(5) Uani 1 1 d . U . . .
C333 C 0.2837(11) 0.2463(11) 0.5453(11) 0.227(9) Uani 1 1 d . U . . .
C334 C 0.3044(8) 0.1873(9) 0.5118(9) 0.166(6) Uani 1 1 d . U . . .
C335 C 0.2718(12) 0.1614(14) 0.4691(8) 0.185(8) Uani 1 1 d . U . . .
C336 C 0.2070(13) 0.2158(11) 0.4548(6) 0.192(7) Uani 1 1 d . U . . .
C337 C 0.1985(11) 0.2657(6) 0.4825(5) 0.158(6) Uani 1 1 d . U . . .
C338 C 0.1144(8) -0.0212(3) 0.6896(4) 0.144(5) Uani 1 1 d G U . . .
C339 C 0.1914(6) -0.0084(3) 0.6370(6) 0.118(3) Uani 1 1 d G U . . .
C340 C 0.1985(5) 0.0028(3) 0.5677(5) 0.160(5) Uani 1 1 d G U . . .
C341 C 0.1286(6) 0.0012(3) 0.5510(4) 0.167(5) Uani 1 1 d G U . . .
C342 C 0.0516(5) -0.0116(3) 0.6035(5) 0.118(3) Uani 1 1 d G U . . .
C343 C 0.0445(6) -0.0228(3) 0.6728(4) 0.149(5) Uani 1 1 d G U . . .
C344 C -0.0278(10) 0.0069(6) 0.7946(6) 0.119(4) Uani 1 1 d D U . . .
C345 C -0.0928(7) 0.0539(7) 0.8184(5) 0.117(4) Uani 1 1 d . U . . .
C346 C -0.1244(6) 0.0666(7) 0.7646(5) 0.108(3) Uani 1 1 d . U . . .
C347 C -0.0863(7) 0.0321(6) 0.7053(6) 0.118(4) Uani 1 1 d . U . . .
C348 C -0.0218(10) -0.0099(5) 0.7238(8) 0.159(5) Uani 1 1 d D U . . .
C411 C 0.2544(8) 0.0991(13) 0.4765(8) 0.155(6) Uani 1 1 d . U . . .
C415 C 0.1617(13) 0.0993(11) 0.4601(6) 0.193(7) Uani 1 1 d . U . . .
C424 C -0.0333(6) 0.2346(5) 0.5611(4) 0.100(3) Uani 1 1 d . U . . .
H201 H 0.126(5) 0.454(5) 0.768(3) 0.151 Uiso 1 1 d D U . . .
H200 H 0.234(4) 0.450(5) 0.655(3) 0.151 Uiso 1 1 d D U . . .
H203 H 0.498(5) -0.001(5) 0.858(5) 0.151 Uiso 1 1 d D U . . .
H202 H 0.558(6) -0.083(3) 0.923(5) 0.151 Uiso 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
S1 C225 1.539(6) . ?
S2 C225 1.541(6) . ?
S3 C300 1.505(7) . ?
S4 C300 1.504(8) . ?
N1 C63 1.364(5) . ?
N1 C66 1.378(5) . ?
N1 H203 0.86(5) . ?
N2 C76 1.363(5) . ?
N2 C31 1.374(5) . ?
N3 C84 1.360(5) . ?
N3 C87 1.376(5) . ?
N3 H202 0.89(5) . ?
N4 C55 1.364(5) . ?
N4 C52 1.382(5) . ?
N5 C45 1.359(5) . ?
N5 C42 1.374(5) . ?
N5 H200 0.86(5) . ?
N6 C22 1.359(5) . ?
N6 C19 1.369(5) . ?
N6 H201 0.91(5) . ?
N7 C30 1.362(5) . ?
N7 C33 1.377(5) . ?
N8 C11 1.366(5) . ?
N8 C8 1.373(5) . ?
C1 C2 1.358(8) . ?
C1 C5 1.374(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.392(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.504(6) . ?
C7 C8 1.393(5) . ?
C7 C45 1.394(6) . ?
C8 C9 1.437(6) . ?
C9 C10 1.334(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.444(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(5) . ?
C12 C19 1.402(6) . ?
C12 C13 1.485(5) . ?
C13 C18 1.390(6) . ?
C13 C14 1.398(6) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.431(5) . ?
C20 C21 1.359(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(6) . ?
C23 C30 1.412(5) . ?
C23 C24 1.485(6) . ?
C24 C29 1.396(6) . ?
C24 C25 1.404(6) . ?
C25 C26 1.388(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C34 1.443(6) . ?
C31 C67 1.392(6) . ?
C31 C74 1.443(6) . ?
C32 C34 1.346(5) . ?
C32 C33 1.451(6) . ?
C32 H32 0.9300 . ?
C33 C41 1.403(6) . ?
C34 H197 0.9300 . ?
C35 C36 1.384(6) . ?
C35 C40 1.388(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.493(5) . ?
C41 C42 1.393(6) . ?
C42 C43 1.436(6) . ?
C43 C44 1.352(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.433(5) . ?
C44 H44 0.9300 . ?
C46 C88 1.380(7) . ?
C46 C47 1.385(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.391(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.406(6) . ?
C49 C51 1.488(6) . ?
C50 C88 1.382(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.399(6) . ?
C51 C87 1.402(6) . ?
C52 C53 1.450(6) . ?
C53 C54 1.343(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.452(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.403(6) . ?
C56 C63 1.401(6) . ?
C56 C58 1.495(6) . ?
C57 C59 1.376(7) . ?
C57 C58 1.405(6) . ?
C57 H57 0.9300 . ?
C58 C62 1.392(6) . ?
C59 C60 1.387(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.369(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.375(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.446(6) . ?
C64 C65 1.342(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.424(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.402(6) . ?
C67 C68 1.490(6) . ?
C68 C73 1.381(7) . ?
C68 C69 1.404(7) . ?
C69 C70 1.389(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.374(12) . ?
C70 H70 0.9300 . ?
C71 C72 1.343(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.390(8) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.342(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.444(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.402(6) . ?
C77 C84 1.403(6) . ?
C77 C78 1.496(6) . ?
C78 C79 1.385(6) . ?
C78 C83 1.394(6) . ?
C79 C80 1.369(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.389(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.388(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.372(7) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C85 1.432(6) . ?
C85 C86 1.347(6) . ?
C85 H85 0.9300 . ?
C86 C87 1.429(6) . ?
C86 H86 0.9300 . ?
C88 H88 0.9300 . ?
C89 C91 1.328(10) . ?
C89 C97 1.451(10) . ?
C89 C90 1.480(11) . ?
C90 C94 1.345(10) . ?
C90 C95 1.419(11) . ?
C91 C100 1.403(10) . ?
C91 C92 1.473(10) . ?
C92 C93 1.329(11) . ?
C92 C101 1.430(11) . ?
C93 C94 1.434(11) . ?
C93 C156 1.485(12) . ?
C94 C110 1.449(11) . ?
C95 C112 1.340(10) . ?
C95 C96 1.462(11) . ?
C96 C97 1.386(10) . ?
C96 C114 1.406(10) . ?
C97 C98 1.402(10) . ?
C98 C108 1.407(9) . ?
C98 C99 1.468(10) . ?
C99 C103 1.404(11) . ?
C99 C100 1.414(9) . ?
C100 C102 1.411(10) . ?
C101 C104 1.350(11) . ?
C101 C102 1.480(10) . ?
C102 C118 1.370(10) . ?
C103 C116 1.402(11) . ?
C103 C117 1.487(12) . ?
C104 C106 1.438(12) . ?
C104 C120 1.454(11) . ?
C106 C156 1.369(12) . ?
C106 C133 1.470(11) . ?
C107 C133 1.361(11) . ?
C107 C139 1.432(9) . ?
C107 C130 1.536(11) . ?
C108 C115 1.415(13) . ?
C108 C113 1.445(12) . ?
C109 C130 1.337(11) . ?
C109 C110 1.398(12) . ?
C109 C156 1.435(11) . ?
C110 C111 1.440(12) . ?
C111 C112 1.406(11) . ?
C111 C127 1.442(10) . ?
C112 C126 1.421(11) . ?
C113 C114 1.407(11) . ?
C113 C124 1.445(10) . ?
C114 C125 1.515(11) . ?
C115 C116 1.304(13) . ?
C115 C123 1.530(12) . ?
C116 C122 1.550(13) . ?
C117 C121 1.362(11) . ?
C117 C118 1.409(11) . ?
C118 C119 1.534(11) . ?
C119 C120 1.376(11) . ?
C119 C136 1.386(10) . ?
C120 C134 1.484(11) . ?
C121 C122 1.410(13) . ?
C121 C158 1.427(12) . ?
C122 C135 1.322(11) . ?
C123 C226 1.369(13) . ?
C123 C124 1.399(13) . ?
C124 C132 1.351(10) . ?
C125 C126 1.373(11) . ?
C125 C131 1.391(10) . ?
C126 C128 1.506(10) . ?
C127 C129 1.375(9) . ?
C127 C128 1.398(10) . ?
C128 C155 1.353(9) . ?
C129 C140 1.449(9) . ?
C129 C130 1.459(10) . ?
C131 C144 1.417(9) . ?
C131 C132 1.466(11) . ?
C132 C142 1.510(11) . ?
C133 C134 1.399(12) . ?
C134 C138 1.416(10) . ?
C135 C226 1.473(13) . ?
C135 C159 1.491(12) . ?
C136 C137 1.449(11) . ?
C136 C158 1.483(13) . ?
C137 C138 1.439(10) . ?
C137 C151 1.446(10) . ?
C138 C153 1.461(9) . ?
C139 C153 1.406(9) . ?
C139 C140 1.428(9) . ?
C140 C154 1.423(8) . ?
C141 C142 1.355(10) . ?
C141 C226 1.402(11) . ?
C141 C160 1.508(12) . ?
C142 C145 1.423(9) . ?
C144 C145 1.403(10) . ?
C144 C155 1.459(9) . ?
C145 C146 1.350(9) . ?
C146 C147 1.457(8) . ?
C146 C150 1.463(10) . ?
C147 C154 1.398(8) . ?
C147 C148 1.407(8) . ?
C148 C153 1.417(8) . ?
C148 C149 1.442(9) . ?
C149 C151 1.340(10) . ?
C149 C150 1.477(9) . ?
C150 C160 1.338(10) . ?
C151 C152 1.475(11) . ?
C152 C159 1.394(12) . ?
C152 C158 1.441(11) . ?
C154 C155 1.455(9) . ?
C159 C160 1.381(12) . ?
C163 C182 1.408(12) . ?
C163 C164 1.467(14) . ?
C163 C321 1.478(13) . ?
C164 C305 1.310(14) . ?
C164 C174 1.498(17) . ?
C166 C167 1.314(12) . ?
C166 C301 1.401(11) . ?
C166 C325 1.456(11) . ?
C173 C430 1.401(14) . ?
C173 C303 1.433(15) . ?
C173 C345 1.439(15) . ?
C174 C338 1.363(16) . ?
C174 C227 1.476(17) . ?
C182 C339 1.405(13) . ?
C182 C186 1.436(14) . ?
C185 C411 1.18(2) . ?
C185 C340 1.414(18) . ?
C185 C186 1.63(2) . ?
C186 C187 1.343(17) . ?
C187 C322 1.414(15) . ?
C187 C334 1.48(2) . ?
C191 C336 1.28(2) . ?
C191 C415 1.33(2) . ?
C191 C211 1.531(19) . ?
C193 C415 1.24(2) . ?
C193 C341 1.501(14) . ?
C193 C329 1.555(18) . ?
C198 C314 1.309(12) . ?
C198 C210 1.578(16) . ?
C198 C337 1.58(2) . ?
C201 C202 1.365(12) . ?
C201 C346 1.502(14) . ?
C201 C308 1.546(12) . ?
C202 C217 1.397(11) . ?
C202 C326 1.464(10) . ?
C210 C211 1.377(14) . ?
C210 C424 1.409(13) . ?
C211 C330 1.595(17) . ?
C216 C424 1.388(13) . ?
C216 C217 1.431(12) . ?
C216 C315 1.546(14) . ?
C217 C310 1.529(10) . ?
C227 C344 1.246(16) . ?
C227 C304 1.610(19) . ?
C301 C302 1.260(12) . ?
C301 C306 1.572(14) . ?
C302 C431 1.353(14) . ?
C302 C303 1.530(16) . ?
C303 C304 1.251(16) . ?
C304 C305 1.460(16) . ?
C305 C306 1.307(15) . ?
C306 C320 1.502(12) . ?
C308 C310 1.3900 . ?
C308 C430 1.3900 . ?
C310 C311 1.3900 . ?
C311 C316 1.293(10) . ?
C311 C312 1.3900 . ?
C311 C509 2.012(14) . ?
C312 C431 1.3900 . ?
C312 C167 1.423(13) . ?
C431 C430 1.3900 . ?
C167 C509 1.396(12) . ?
C313 C314 1.3900 . ?
C313 C504 1.3900 . ?
C313 C332 1.429(14) . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C316 C509 1.3900 . ?
C509 C504 1.3900 . ?
C504 C324 1.626(12) . ?
C320 C325 1.341(11) . ?
C320 C321 1.420(11) . ?
C321 C322 1.379(14) . ?
C322 C323 1.589(17) . ?
C323 C324 1.353(13) . ?
C323 C333 1.48(2) . ?
C323 C332 1.97(2) . ?
C324 C325 1.411(11) . ?
C326 C331 1.375(11) . ?
C326 C327 1.470(12) . ?
C327 C347 1.374(12) . ?
C327 C328 1.418(13) . ?
C328 C329 1.357(16) . ?
C328 C342 1.558(13) . ?
C329 C330 1.263(17) . ?
C330 C331 1.466(13) . ?
C331 C424 1.468(13) . ?
C332 C333 1.24(2) . ?
C332 C337 1.78(2) . ?
C333 C334 1.37(2) . ?
C334 C335 1.34(3) . ?
C335 C411 1.25(2) . ?
C335 C336 1.64(3) . ?
C336 C337 1.15(2) . ?
C338 C339 1.3900 . ?
C338 C343 1.3900 . ?
C339 C340 1.3900 . ?
C340 C341 1.3900 . ?
C341 C342 1.3900 . ?
C342 C343 1.3900 . ?
C343 C348 1.281(16) . ?
C344 C345 1.419(16) . ?
C344 C348 1.488(14) . ?
C345 C346 1.419(13) . ?
C346 C347 1.383(15) . ?
C347 C348 1.532(18) . ?
C411 C415 1.77(3) . ?

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
C63 N1 C66 108.8(3) . . ?
C63 N1 H203 134(7) . . ?
C66 N1 H203 118(7) . . ?
C76 N2 C31 107.2(3) . . ?
C84 N3 C87 108.4(3) . . ?
C84 N3 H202 126(6) . . ?
C87 N3 H202 125(6) . . ?
C55 N4 C52 107.0(3) . . ?
C45 N5 C42 110.0(3) . . ?
C45 N5 H200 129(7) . . ?
C42 N5 H200 121(7) . . ?
C22 N6 C19 109.5(3) . . ?
C22 N6 H201 124(6) . . ?
C19 N6 H201 126(6) . . ?
C30 N7 C33 106.4(3) . . ?
C11 N8 C8 106.0(3) . . ?
C2 C1 C5 119.6(5) . . ?
C2 C1 H1 120.2 . . ?
C5 C1 H1 120.2 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C6 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
C6 C5 C1 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C1 C5 H5 119.1 . . ?
C5 C6 C4 118.3(4) . . ?
C5 C6 C7 121.8(4) . . ?
C4 C6 C7 119.9(4) . . ?
C8 C7 C45 125.7(4) . . ?
C8 C7 C6 117.4(3) . . ?
C45 C7 C6 117.0(3) . . ?
N8 C8 C7 124.8(4) . . ?
N8 C8 C9 109.5(3) . . ?
C7 C8 C9 125.6(3) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 C11 106.7(4) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
N8 C11 C12 125.3(4) . . ?
N8 C11 C10 110.1(3) . . ?
C12 C11 C10 124.6(4) . . ?
C19 C12 C11 125.4(4) . . ?
C19 C12 C13 118.1(3) . . ?
C11 C12 C13 116.5(3) . . ?
C18 C13 C14 117.8(4) . . ?
C18 C13 C12 120.8(4) . . ?
C14 C13 C12 121.4(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
N6 C19 C12 126.3(3) . . ?
N6 C19 C20 107.4(3) . . ?
C12 C19 C20 126.3(4) . . ?
C21 C20 C19 107.5(3) . . ?
C21 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
C20 C21 C22 107.9(3) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
N6 C22 C23 126.3(3) . . ?
N6 C22 C21 107.7(3) . . ?
C23 C22 C21 126.0(4) . . ?
C22 C23 C30 124.4(4) . . ?
C22 C23 C24 117.4(3) . . ?
C30 C23 C24 118.1(4) . . ?
C29 C24 C25 117.9(4) . . ?
C29 C24 C23 120.9(4) . . ?
C25 C24 C23 121.2(4) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
N7 C30 C23 125.3(4) . . ?
N7 C30 C34 110.1(3) . . ?
C23 C30 C34 124.5(4) . . ?
N2 C31 C67 126.4(4) . . ?
N2 C31 C74 109.0(4) . . ?
C67 C31 C74 124.5(4) . . ?
C34 C32 C33 106.8(4) . . ?
C34 C32 H32 126.6 . . ?
C33 C32 H32 126.6 . . ?
N7 C33 C41 126.2(4) . . ?
N7 C33 C32 109.5(3) . . ?
C41 C33 C32 124.3(4) . . ?
C32 C34 C30 107.2(4) . . ?
C32 C34 H197 126.4 . . ?
C30 C34 H197 126.4 . . ?
C36 C35 C40 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C40 C35 H35 119.6 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 117.9(4) . . ?
C35 C40 C41 121.2(4) . . ?
C39 C40 C41 120.9(4) . . ?
C42 C41 C33 125.4(4) . . ?
C42 C41 C40 117.1(3) . . ?
C33 C41 C40 117.4(4) . . ?
N5 C42 C41 126.0(4) . . ?
N5 C42 C43 106.7(4) . . ?
C41 C42 C43 127.1(4) . . ?
C44 C43 C42 107.9(4) . . ?
C44 C43 H43 126.1 . . ?
C42 C43 H43 126.1 . . ?
C43 C44 C45 108.2(3) . . ?
C43 C44 H44 125.9 . . ?
C45 C44 H44 125.9 . . ?
N5 C45 C7 126.6(3) . . ?
N5 C45 C44 107.1(3) . . ?
C7 C45 C44 126.2(4) . . ?
C88 C46 C47 120.0(4) . . ?
C88 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 119.6(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 121.2(5) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 118.2(4) . . ?
C48 C49 C51 122.1(4) . . ?
C50 C49 C51 119.7(4) . . ?
C88 C50 C49 120.5(4) . . ?
C88 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C87 124.9(4) . . ?
C52 C51 C49 117.0(3) . . ?
C87 C51 C49 118.1(4) . . ?
N4 C52 C51 126.2(4) . . ?
N4 C52 C53 109.0(3) . . ?
C51 C52 C53 124.8(4) . . ?
C54 C53 C52 107.2(4) . . ?
C54 C53 H53 126.4 . . ?
C52 C53 H53 126.4 . . ?
C53 C54 C55 107.5(4) . . ?
C53 C54 H54 126.3 . . ?
C55 C54 H54 126.3 . . ?
N4 C55 C56 125.8(4) . . ?
N4 C55 C54 109.2(3) . . ?
C56 C55 C54 124.8(4) . . ?
C63 C56 C55 125.0(4) . . ?
C63 C56 C58 116.6(4) . . ?
C55 C56 C58 118.3(4) . . ?
C59 C57 C58 120.2(5) . . ?
C59 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C62 C58 C57 118.2(4) . . ?
C62 C58 C56 120.6(4) . . ?
C57 C58 C56 121.2(4) . . ?
C57 C59 C60 120.4(5) . . ?
C57 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C58 121.0(5) . . ?
C61 C62 H62 119.5 . . ?
C58 C62 H62 119.5 . . ?
N1 C63 C56 126.7(4) . . ?
N1 C63 C64 107.3(3) . . ?
C56 C63 C64 126.1(4) . . ?
C65 C64 C63 108.0(4) . . ?
C65 C64 H64 126.0 . . ?
C63 C64 H64 126.0 . . ?
C64 C65 C66 108.0(4) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 H65 126.0 . . ?
N1 C66 C67 125.2(4) . . ?
N1 C66 C65 108.0(4) . . ?
C67 C66 C65 126.8(4) . . ?
C31 C67 C66 125.3(4) . . ?
C31 C67 C68 117.1(4) . . ?
C66 C67 C68 117.5(4) . . ?
C73 C68 C69 118.8(5) . . ?
C73 C68 C67 121.9(4) . . ?
C69 C68 C67 119.2(5) . . ?
C70 C69 C68 119.1(6) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C71 C70 C69 121.4(7) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C72 C71 C70 118.9(6) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C73 122.1(7) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C68 C73 C72 119.7(6) . . ?
C68 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C31 107.0(4) . . ?
C75 C74 H74 126.5 . . ?
C31 C74 H74 126.5 . . ?
C74 C75 C76 107.7(4) . . ?
C74 C75 H75 126.2 . . ?
C76 C75 H75 126.2 . . ?
N2 C76 C77 126.6(3) . . ?
N2 C76 C75 109.0(3) . . ?
C77 C76 C75 124.3(4) . . ?
C76 C77 C84 125.3(4) . . ?
C76 C77 C78 116.6(3) . . ?
C84 C77 C78 118.1(4) . . ?
C79 C78 C83 118.7(4) . . ?
C79 C78 C77 120.4(4) . . ?
C83 C78 C77 120.7(4) . . ?
C80 C79 C78 121.1(4) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C79 C80 C81 120.0(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 119.4(4) . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C78 120.4(5) . . ?
C82 C83 H83 119.8 . . ?
C78 C83 H83 119.8 . . ?
N3 C84 C77 126.0(4) . . ?
N3 C84 C85 108.3(3) . . ?
C77 C84 C85 125.6(4) . . ?
C86 C85 C84 107.6(4) . . ?
C86 C85 H85 126.2 . . ?
C84 C85 H85 126.2 . . ?
C85 C86 C87 107.8(4) . . ?
C85 C86 H86 126.1 . . ?
C87 C86 H86 126.1 . . ?
N3 C87 C51 125.6(4) . . ?
N3 C87 C86 107.8(3) . . ?
C51 C87 C86 126.6(4) . . ?
C46 C88 C50 120.5(5) . . ?
C46 C88 H88 119.8 . . ?
C50 C88 H88 119.8 . . ?
C91 C89 C97 119.2(8) . . ?
C91 C89 C90 121.6(7) . . ?
C97 C89 C90 108.7(7) . . ?
C94 C90 C95 125.6(8) . . ?
C94 C90 C89 117.3(8) . . ?
C95 C90 C89 105.4(6) . . ?
C89 C91 C100 122.4(7) . . ?
C89 C91 C92 119.3(7) . . ?
C100 C91 C92 107.5(7) . . ?
C93 C92 C101 120.7(7) . . ?
C93 C92 C91 119.2(8) . . ?
C101 C92 C91 107.8(7) . . ?
C92 C93 C94 121.4(8) . . ?
C92 C93 C156 119.3(8) . . ?
C94 C93 C156 107.0(8) . . ?
C90 C94 C93 121.2(8) . . ?
C90 C94 C110 117.3(8) . . ?
C93 C94 C110 107.5(8) . . ?
C112 C95 C90 117.9(8) . . ?
C112 C95 C96 121.3(8) . . ?
C90 C95 C96 109.1(7) . . ?
C97 C96 C114 121.7(8) . . ?
C97 C96 C95 109.2(7) . . ?
C114 C96 C95 120.6(7) . . ?
C96 C97 C98 122.8(7) . . ?
C96 C97 C89 107.7(7) . . ?
C98 C97 C89 120.8(7) . . ?
C97 C98 C108 116.0(7) . . ?
C97 C98 C99 118.7(6) . . ?
C108 C98 C99 117.5(7) . . ?
C103 C99 C100 119.0(8) . . ?
C103 C99 C98 117.0(7) . . ?
C100 C99 C98 117.2(7) . . ?
C91 C100 C102 110.3(7) . . ?
C91 C100 C99 121.3(7) . . ?
C102 C100 C99 119.3(7) . . ?
C104 C101 C92 121.4(8) . . ?
C104 C101 C102 120.4(7) . . ?
C92 C101 C102 106.7(7) . . ?
C118 C102 C100 122.9(7) . . ?
C118 C102 C101 121.7(7) . . ?
C100 C102 C101 107.6(7) . . ?
C116 C103 C99 121.3(9) . . ?
C116 C103 C117 108.7(8) . . ?
C99 C103 C117 119.3(7) . . ?
C101 C104 C106 119.3(8) . . ?
C101 C104 C120 119.4(8) . . ?
C106 C104 C120 108.5(8) . . ?
C156 C106 C104 120.2(7) . . ?
C156 C106 C133 120.0(8) . . ?
C104 C106 C133 107.1(8) . . ?
C133 C107 C139 121.8(7) . . ?
C133 C107 C130 117.0(7) . . ?
C139 C107 C130 108.2(6) . . ?
C98 C108 C115 121.9(9) . . ?
C98 C108 C113 120.4(8) . . ?
C115 C108 C113 107.7(7) . . ?
C130 C109 C110 120.0(8) . . ?
C130 C109 C156 119.7(9) . . ?
C110 C109 C156 108.8(8) . . ?
C109 C110 C111 121.3(7) . . ?
C109 C110 C94 109.6(8) . . ?
C111 C110 C94 117.2(8) . . ?
C112 C111 C110 121.0(7) . . ?
C112 C111 C127 108.3(7) . . ?
C110 C111 C127 118.0(7) . . ?
C95 C112 C111 120.9(8) . . ?
C95 C112 C126 119.9(9) . . ?
C111 C112 C126 109.2(7) . . ?
C114 C113 C124 120.3(8) . . ?
C114 C113 C108 121.1(7) . . ?
C124 C113 C108 109.1(8) . . ?
C96 C114 C113 116.0(7) . . ?
C96 C114 C125 116.3(8) . . ?
C113 C114 C125 120.4(7) . . ?
C116 C115 C108 119.6(9) . . ?
C116 C115 C123 121.6(10) . . ?
C108 C115 C123 107.5(10) . . ?
C115 C116 C103 122.5(9) . . ?
C115 C116 C122 119.1(9) . . ?
C103 C116 C122 107.3(9) . . ?
C121 C117 C118 126.9(10) . . ?
C121 C117 C103 106.0(9) . . ?
C118 C117 C103 118.6(7) . . ?
C102 C118 C117 119.1(8) . . ?
C102 C118 C119 117.5(7) . . ?
C117 C118 C119 115.9(7) . . ?
C120 C119 C136 118.3(9) . . ?
C120 C119 C118 118.0(7) . . ?
C136 C119 C118 117.3(9) . . ?
C119 C120 C104 122.6(8) . . ?
C119 C120 C134 121.4(7) . . ?
C104 C120 C134 106.9(8) . . ?
C117 C121 C122 115.3(10) . . ?
C117 C121 C158 118.5(9) . . ?
C122 C121 C158 114.4(9) . . ?
C135 C122 C121 127.1(10) . . ?
C135 C122 C116 117.6(10) . . ?
C121 C122 C116 102.7(7) . . ?
C226 C123 C124 121.6(8) . . ?
C226 C123 C115 119.5(11) . . ?
C124 C123 C115 106.5(8) . . ?
C132 C124 C123 121.1(8) . . ?
C132 C124 C113 118.2(8) . . ?
C123 C124 C113 109.2(8) . . ?
C126 C125 C131 117.7(8) . . ?
C126 C125 C114 119.2(7) . . ?
C131 C125 C114 117.3(8) . . ?
C125 C126 C112 122.4(8) . . ?
C125 C126 C128 120.3(7) . . ?
C112 C126 C128 106.6(7) . . ?
C129 C127 C128 120.7(6) . . ?
C129 C127 C111 119.3(7) . . ?
C128 C127 C111 109.3(7) . . ?
C155 C128 C127 123.3(7) . . ?
C155 C128 C126 120.6(7) . . ?
C127 C128 C126 106.5(7) . . ?
C127 C129 C140 118.7(6) . . ?
C127 C129 C130 120.1(7) . . ?
C140 C129 C130 109.0(6) . . ?
C109 C130 C129 121.2(8) . . ?
C109 C130 C107 121.3(8) . . ?
C129 C130 C107 104.6(6) . . ?
C125 C131 C144 121.5(8) . . ?
C125 C131 C132 118.9(7) . . ?
C144 C131 C132 109.8(7) . . ?
C124 C132 C131 124.5(7) . . ?
C124 C132 C142 118.7(8) . . ?
C131 C132 C142 104.4(6) . . ?
C107 C133 C134 119.6(8) . . ?
C107 C133 C106 120.6(9) . . ?
C134 C133 C106 109.5(8) . . ?
C133 C134 C138 121.0(8) . . ?
C133 C134 C120 108.0(8) . . ?
C138 C134 C120 120.4(8) . . ?
C122 C135 C226 125.0(10) . . ?
C122 C135 C159 118.7(10) . . ?
C226 C135 C159 103.1(8) . . ?
C119 C136 C137 120.2(9) . . ?
C119 C136 C158 122.7(9) . . ?
C137 C136 C158 107.6(7) . . ?
C138 C137 C151 119.9(7) . . ?
C138 C137 C136 122.6(7) . . ?
C151 C137 C136 108.2(8) . . ?
C134 C138 C137 114.5(7) . . ?
C134 C138 C153 119.7(7) . . ?
C137 C138 C153 118.4(6) . . ?
C153 C139 C140 120.6(5) . . ?
C153 C139 C107 120.4(6) . . ?
C140 C139 C107 108.5(6) . . ?
C154 C140 C139 120.5(6) . . ?
C154 C140 C129 120.0(6) . . ?
C139 C140 C129 109.6(6) . . ?
C142 C141 C226 123.4(8) . . ?
C142 C141 C160 118.4(7) . . ?
C226 C141 C160 106.1(8) . . ?
C141 C142 C145 123.8(7) . . ?
C141 C142 C132 116.8(6) . . ?
C145 C142 C132 106.7(7) . . ?
C145 C144 C131 108.3(6) . . ?
C145 C144 C155 122.0(6) . . ?
C131 C144 C155 120.7(6) . . ?
C146 C145 C144 120.7(6) . . ?
C146 C145 C142 118.0(8) . . ?
C144 C145 C142 110.7(6) . . ?
C145 C146 C147 119.3(7) . . ?
C145 C146 C150 120.0(7) . . ?
C147 C146 C150 109.4(6) . . ?
C154 C147 C148 121.1(5) . . ?
C154 C147 C146 122.7(6) . . ?
C148 C147 C146 107.8(6) . . ?
C147 C148 C153 121.4(6) . . ?
C147 C148 C149 109.2(5) . . ?
C153 C148 C149 120.5(6) . . ?
C151 C149 C148 121.1(7) . . ?
C151 C149 C150 119.1(7) . . ?
C148 C149 C150 108.9(6) . . ?
C160 C150 C146 123.1(8) . . ?
C160 C150 C149 120.7(8) . . ?
C146 C150 C149 104.7(5) . . ?
C149 C151 C137 120.9(8) . . ?
C149 C151 C152 119.0(8) . . ?
C137 C151 C152 108.6(7) . . ?
C159 C152 C158 120.2(9) . . ?
C159 C152 C151 120.0(8) . . ?
C158 C152 C151 107.3(7) . . ?
C139 C153 C148 117.0(6) . . ?
C139 C153 C138 117.2(6) . . ?
C148 C153 C138 118.7(6) . . ?
C147 C154 C140 117.3(5) . . ?
C147 C154 C155 117.8(5) . . ?
C140 C154 C155 118.6(6) . . ?
C128 C155 C154 118.7(7) . . ?
C128 C155 C144 116.6(6) . . ?
C154 C155 C144 117.4(6) . . ?
C106 C156 C109 121.3(8) . . ?
C106 C156 C93 119.0(7) . . ?
C109 C156 C93 107.1(9) . . ?
C121 C158 C152 121.9(9) . . ?
C121 C158 C136 118.5(8) . . ?
C152 C158 C136 108.3(8) . . ?
C160 C159 C152 119.4(9) . . ?
C160 C159 C135 111.1(9) . . ?
C152 C159 C135 117.6(8) . . ?
C150 C160 C159 121.9(10) . . ?
C150 C160 C141 116.6(8) . . ?
C159 C160 C141 107.9(8) . . ?
C182 C163 C164 115.4(10) . . ?
C182 C163 C321 118.1(9) . . ?
C164 C163 C321 117.6(8) . . ?
C305 C164 C163 125.5(14) . . ?
C305 C164 C174 108.5(13) . . ?
C163 C164 C174 115.8(10) . . ?
C167 C166 C301 120.7(9) . . ?
C167 C166 C325 116.6(9) . . ?
C301 C166 C325 109.9(8) . . ?
C430 C173 C303 102.3(10) . . ?
C430 C173 C345 132.5(10) . . ?
C303 C173 C345 111.8(11) . . ?
C338 C174 C227 119.0(13) . . ?
C338 C174 C164 127.1(11) . . ?
C227 C174 C164 103.8(14) . . ?
C339 C182 C163 121.4(10) . . ?
C339 C182 C186 112.0(10) . . ?
C163 C182 C186 119.4(11) . . ?
C411 C185 C340 147.5(18) . . ?
C411 C185 C186 110.4(17) . . ?
C340 C185 C186 92.4(10) . . ?
C187 C186 C182 120.2(11) . . ?
C187 C186 C185 115.4(12) . . ?
C182 C186 C185 108.5(12) . . ?
C186 C187 C322 122.2(15) . . ?
C186 C187 C334 119.9(14) . . ?
C322 C187 C334 110.1(17) . . ?
C336 C191 C415 134(2) . . ?
C336 C191 C211 109(2) . . ?
C415 C191 C211 106.3(14) . . ?
C415 C193 C341 131.6(13) . . ?
C415 C193 C329 106.8(15) . . ?
C341 C193 C329 105.9(10) . . ?
C314 C198 C210 117.7(11) . . ?
C314 C198 C337 115.1(12) . . ?
C210 C198 C337 111.8(10) . . ?
C202 C201 C346 118.9(9) . . ?
C202 C201 C308 104.2(9) . . ?
C346 C201 C308 124.0(9) . . ?
C201 C202 C217 115.0(8) . . ?
C201 C202 C326 119.7(9) . . ?
C217 C202 C326 116.9(8) . . ?
C211 C210 C424 113.7(10) . . ?
C211 C210 C198 115.5(11) . . ?
C424 C210 C198 118.1(10) . . ?
C210 C211 C191 124.9(12) . . ?
C210 C211 C330 102.7(9) . . ?
C191 C211 C330 116.4(11) . . ?
C424 C216 C217 115.4(11) . . ?
C424 C216 C315 120.1(10) . . ?
C217 C216 C315 117.1(9) . . ?
C202 C217 C216 125.6(8) . . ?
C202 C217 C310 105.1(7) . . ?
C216 C217 C310 118.9(9) . . ?
S1 C225 S2 178.0(4) . . ?
C123 C226 C141 118.4(9) . . ?
C123 C226 C135 117.2(9) . . ?
C141 C226 C135 111.8(10) . . ?
C344 C227 C174 117.1(16) . . ?
C344 C227 C304 120.7(13) . . ?
C174 C227 C304 111.0(14) . . ?
S4 C300 S3 179.5(5) . . ?
C302 C301 C166 123.1(10) . . ?
C302 C301 C306 120.9(10) . . ?
C166 C301 C306 104.4(7) . . ?
C301 C302 C431 119.3(13) . . ?
C301 C302 C303 122.3(12) . . ?
C431 C302 C303 106.3(11) . . ?
C304 C303 C173 130.6(13) . . ?
C304 C303 C302 107.2(12) . . ?
C173 C303 C302 108.2(13) . . ?
C303 C304 C305 139.3(15) . . ?
C303 C304 C227 112.8(12) . . ?
C305 C304 C227 95.5(12) . . ?
C306 C305 C164 119.2(14) . . ?
C306 C305 C304 109.6(13) . . ?
C164 C305 C304 121.0(15) . . ?
C305 C306 C320 122.4(11) . . ?
C305 C306 C301 119.7(11) . . ?
C320 C306 C301 105.7(7) . . ?
C310 C308 C430 120.0 . . ?
C310 C308 C201 108.5(6) . . ?
C430 C308 C201 118.8(7) . . ?
C311 C310 C308 120.0 . . ?
C311 C310 C217 121.9(6) . . ?
C308 C310 C217 107.0(6) . . ?
C316 C311 C310 113.0(8) . . ?
C316 C311 C312 115.6(8) . . ?
C310 C311 C312 120.0 . . ?
C316 C311 C509 43.3(4) . . ?
C310 C311 C509 144.8(4) . . ?
C312 C311 C509 72.4(5) . . ?
C431 C312 C311 120.0 . . ?
C431 C312 C167 118.1(7) . . ?
C311 C312 C167 110.0(7) . . ?
C302 C431 C430 107.5(8) . . ?
C302 C431 C312 121.1(8) . . ?
C430 C431 C312 120.0 . . ?
C431 C430 C308 120.0 . . ?
C431 C430 C173 115.5(7) . . ?
C308 C430 C173 112.8(7) . . ?
C166 C167 C509 134.9(10) . . ?
C166 C167 C312 117.6(10) . . ?
C509 C167 C312 94.5(9) . . ?
C314 C313 C504 120.0 . . ?
C314 C313 C332 118.6(9) . . ?
C504 C313 C332 115.1(9) . . ?
C198 C314 C315 125.8(9) . . ?
C198 C314 C313 109.6(10) . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C314 C315 C216 115.9(7) . . ?
C316 C315 C216 111.5(7) . . ?
C311 C316 C509 97.1(9) . . ?
C311 C316 C315 137.2(8) . . ?
C509 C316 C315 120.0 . . ?
C316 C509 C504 120.0 . . ?
C316 C509 C167 122.4(9) . . ?
C504 C509 C167 112.0(9) . . ?
C316 C509 C311 39.6(5) . . ?
C504 C509 C311 153.6(4) . . ?
C167 C509 C311 83.0(7) . . ?
C509 C504 C313 120.0 . . ?
C509 C504 C324 116.4(6) . . ?
C313 C504 C324 111.3(7) . . ?
C325 C320 C321 122.2(8) . . ?
C325 C320 C306 107.3(8) . . ?
C321 C320 C306 120.3(8) . . ?
C322 C321 C320 119.3(10) . . ?
C322 C321 C163 119.5(9) . . ?
C320 C321 C163 114.9(9) . . ?
C321 C322 C187 119.9(13) . . ?
C321 C322 C323 116.3(9) . . ?
C187 C322 C323 111.0(13) . . ?
C324 C323 C333 140.1(16) . . ?
C324 C323 C322 118.7(10) . . ?
C333 C323 C322 93.8(13) . . ?
C324 C323 C332 101.6(11) . . ?
C333 C323 C332 39.0(10) . . ?
C322 C323 C332 129.0(8) . . ?
C323 C324 C325 119.5(11) . . ?
C323 C324 C504 111.2(9) . . ?
C325 C324 C504 121.2(8) . . ?
C320 C325 C324 122.3(8) . . ?
C320 C325 C166 112.7(7) . . ?
C324 C325 C166 115.9(9) . . ?
C331 C326 C202 118.0(8) . . ?
C331 C326 C327 114.5(7) . . ?
C202 C326 C327 120.1(8) . . ?
C347 C327 C328 115.3(12) . . ?
C347 C327 C326 118.1(10) . . ?
C328 C327 C326 118.0(8) . . ?
C329 C328 C327 123.0(12) . . ?
C329 C328 C342 110.4(12) . . ?
C327 C328 C342 117.1(9) . . ?
C330 C329 C328 121.1(15) . . ?
C330 C329 C193 124.3(14) . . ?
C328 C329 C193 107.0(14) . . ?
C329 C330 C331 120.2(13) . . ?
C329 C330 C211 118.7(13) . . ?
C331 C330 C211 108.9(10) . . ?
C326 C331 C330 122.9(10) . . ?
C326 C331 C424 122.2(8) . . ?
C330 C331 C424 103.7(9) . . ?
C333 C332 C313 144.7(15) . . ?
C333 C332 C337 99.0(15) . . ?
C313 C332 C337 99.3(12) . . ?
C333 C332 C323 48.7(14) . . ?
C313 C332 C323 99.5(9) . . ?
C337 C332 C323 138.7(9) . . ?
C332 C333 C334 135(3) . . ?
C332 C333 C323 92.3(17) . . ?
C334 C333 C323 123(2) . . ?
C335 C334 C333 128(2) . . ?
C335 C334 C187 117.0(17) . . ?
C333 C334 C187 101(2) . . ?
C411 C335 C334 119(2) . . ?
C411 C335 C336 119(3) . . ?
C334 C335 C336 109(2) . . ?
C337 C336 C191 140(2) . . ?
C337 C336 C335 116(3) . . ?
C191 C336 C335 91.0(19) . . ?
C336 C337 C198 117.8(19) . . ?
C336 C337 C332 131.8(19) . . ?
C198 C337 C332 96.9(9) . . ?
C174 C338 C339 110.2(9) . . ?
C174 C338 C343 124.3(9) . . ?
C339 C338 C343 120.0 . . ?
C338 C339 C340 120.0 . . ?
C338 C339 C182 126.3(8) . . ?
C340 C339 C182 100.8(8) . . ?
C341 C340 C339 120.0 . . ?
C341 C340 C185 103.3(10) . . ?
C339 C340 C185 125.7(10) . . ?
C340 C341 C342 120.0 . . ?
C340 C341 C193 121.3(7) . . ?
C342 C341 C193 109.2(7) . . ?
C343 C342 C341 120.0 . . ?
C343 C342 C328 120.6(7) . . ?
C341 C342 C328 107.0(7) . . ?
C348 C343 C342 121.9(11) . . ?
C348 C343 C338 113.2(11) . . ?
C342 C343 C338 120.0 . . ?
C227 C344 C345 121.5(14) . . ?
C227 C344 C348 120.1(16) . . ?
C345 C344 C348 106.9(13) . . ?
C344 C345 C346 107.4(12) . . ?
C344 C345 C173 122.2(11) . . ?
C346 C345 C173 117.6(13) . . ?
C347 C346 C345 115.4(12) . . ?
C347 C346 C201 119.9(9) . . ?
C345 C346 C201 113.2(11) . . ?
C327 C347 C346 122.6(12) . . ?
C327 C347 C348 126.1(13) . . ?
C346 C347 C348 102.6(10) . . ?
C343 C348 C344 126.1(15) . . ?
C343 C348 C347 116.6(14) . . ?
C344 C348 C347 107.7(13) . . ?
C185 C411 C335 137(2) . . ?
C185 C411 C415 107.2(17) . . ?
C335 C411 C415 101(2) . . ?
C193 C415 C191 145.3(18) . . ?
C193 C415 C411 107.4(17) . . ?
C191 C415 C411 93.4(18) . . ?
C216 C424 C210 120.5(11) . . ?
C216 C424 C331 120.1(9) . . ?
C210 C424 C331 111.1(8) . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.084


# start Validation Reply Form
_vrf_PLAT213_I                   
;
PROBLEM:  Atom C152            has ADP max/min Ratio ..... 4.1 oblate
RESPONSE: The alert was casued by the slight disorder of C70 cage.      
;

_vrf_PLAT230_I                   
;
PROBLEM:  Hirshfeld Test Diff for    C103     --C117     .        7.2 s.u.
RESPONSE: The alert was casued by the slight disorder of C70 cage.      
;
_vrf_PLAT241_I                   
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of       C333 Check
RESPONSE: All checked, and All OK. The alert was casued by the slight disorder of C70 cage.      
;

_vrf_PLAT242_I                   
;
PROBLEM:  Low   'MainMol' Ueq as Compared to Neighbors of       C192 Check
RESPONSE: All checked, and All OK. The alert was casued by the slight disorder of C70 cage.      
;

_vrf_PLAT340_I                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01193 Ang.
RESPONSE: The alert was casued by the slight disorder of C70 cage.      
;
