 
data_tkr1313_sq

# start Validation Reply Form
_vrf_PLAT315_tkr1313_sq
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C2S' Check 
RESPONSE: These alerts result from disordered acetonitrile solvent 
molecules. The hydrogen atoms of these solvent molecules could not be 
located in the electron density map and were therefore not included in 
the model.
;
# end Validation Reply Form
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety  
;        
'C230 H130 Co5 N30 S10, 0.6(C20 H10), 4(Re O4), 6(C2 F6 N O4 S2), 
3.5(C2 H3 N), 2.5(C4 H10 O), H2 O'
;
_chemical_formula_sum
 'C271 H173.50 Co5 F36 N39.50 O43.50 Re4 S22' 
_chemical_formula_weight          7107.75

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0032   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1203   0.1179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3483   0.9277
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Re'  'Re'  -0.8234   6.9493
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0168   0.0099
 '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                    14.98310(10)
_cell_length_b                    24.4806(2)
_cell_length_c                    40.1002(2)
_cell_angle_alpha                 83.3500(10)
_cell_angle_beta                  88.8670(10)
_cell_angle_gamma                 85.8950(10)
_cell_volume                      14571.15(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     48251
_cell_measurement_theta_max       28.5553716766
_cell_measurement_theta_min       0.499467824674

 
_exptl_crystal_description       block
_exptl_crystal_colour             orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.620          
_exptl_crystal_F_000              7070
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.030
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     2.001
_shelx_estimated_absorpt_T_min    0.942
_shelx_estimated_absorpt_T_max    0.961
_exptl_absorpt_correction_T_min   0.954206444679
_exptl_absorpt_correction_T_max   1.0
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_process_details    
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;

_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.6889
_diffrn_detector                  'Photon counting pixel array'
_diffrn_radiation_type            Synchrotron
_diffrn_measurement_device        'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type   'Fluid Film Devices'
_diffrn_measurement_method        'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source          'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator   'Silicon 111'


_diffrn_standards_number          0
_diffrn_standards_interval_count   0
_diffrn_standards_decay_%          0
_diffrn_reflns_number             247778
_diffrn_reflns_av_unetI/netI      0.0820
_diffrn_reflns_av_R_equivalents   0.0619
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_l_min        -57
_diffrn_reflns_limit_l_max        57
_diffrn_reflns_theta_min          0.814
_diffrn_reflns_theta_max          29.477
_diffrn_reflns_theta_full         24.415
_diffrn_measured_fraction_theta_max   0.982
_diffrn_measured_fraction_theta_full  0.986
_diffrn_reflns_Laue_measured_fraction_max    0.982
_diffrn_reflns_Laue_measured_fraction_full   0.986
_diffrn_reflns_point_group_measured_fraction_max   0.982
_diffrn_reflns_point_group_measured_fraction_full  0.986
_reflns_number_total              87373
_reflns_number_gt                 46258
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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        'Diamond GDA'
_computing_cell_refinement        
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction         
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1689P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          87373
_refine_ls_number_parameters      4101
_refine_ls_number_restraints      7412
_refine_ls_R_factor_all           0.1287
_refine_ls_R_factor_gt            0.0781
_refine_ls_wR_factor_ref          0.2716
_refine_ls_wR_factor_gt           0.2366
_refine_ls_goodness_of_fit_ref    0.984
_refine_ls_restrained_S_all       1.004
_refine_ls_shift/su_max           0.003
_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 0.26689(5) 0.61234(3) 0.40453(2) 0.05529(16) Uani 1 1 d . . . . .
Co2 Co -0.19564(5) 0.16888(3) 0.44809(2) 0.05934(17) Uani 1 1 d . . . . .
Co3 Co -0.09737(5) -0.04380(3) 0.23616(2) 0.05045(15) Uani 1 1 d . . . . .
Co4 Co 0.28505(5) 0.15994(3) 0.02768(2) 0.05427(16) Uani 1 1 d . . . . .
Co5 Co 0.45776(5) 0.64891(3) 0.12203(2) 0.06140(18) Uani 1 1 d . . . . .
S1 S 0.09725(10) 0.56162(5) 0.23989(3) 0.0575(3) Uani 1 1 d D U . . .
S2 S -0.08591(11) 0.42862(5) 0.33968(3) 0.0606(3) Uani 1 1 d D U . . .
S3 S -0.18402(9) 0.23864(5) 0.28118(3) 0.0528(3) Uani 1 1 d D U . . .
S4 S -0.05506(9) 0.25457(6) 0.14706(3) 0.0560(3) Uani 1 1 d D U . . .
S5 S 0.11140(12) 0.45366(7) 0.12010(3) 0.0707(4) Uani 1 1 d D U . . .
N1 N 0.2780(3) 0.62365(18) 0.45885(10) 0.0627(11) Uani 1 1 d D U . . .
N2 N 0.3941(3) 0.58298(18) 0.41624(10) 0.0586(10) Uani 1 1 d D U . . .
N3 N 0.3222(3) 0.58213(17) 0.35889(10) 0.0558(9) Uani 1 1 d D U . . .
N4 N -0.2296(4) 0.0842(2) 0.46269(13) 0.0796(14) Uani 1 1 d D U . . .
N5 N -0.0956(3) 0.1382(2) 0.47987(11) 0.0684(12) Uani 1 1 d D U . . .
N6 N -0.0930(3) 0.23190(19) 0.44323(10) 0.0613(10) Uani 1 1 d D U . . .
N7 N -0.0624(3) -0.10845(17) 0.20333(10) 0.0543(9) Uani 1 1 d D U . . .
N8 N 0.0034(3) -0.09209(16) 0.26089(10) 0.0520(9) Uani 1 1 d D U . . .
N9 N -0.0560(3) 0.00275(15) 0.27548(10) 0.0535(9) Uani 1 1 d D U . . .
N10 N 0.3840(3) 0.15903(17) -0.01493(9) 0.0526(9) Uani 1 1 d D U . . .
N11 N 0.3858(3) 0.10509(16) 0.04657(9) 0.0505(8) Uani 1 1 d D U . . .
N12 N 0.2497(3) 0.13677(18) 0.08009(10) 0.0553(9) Uani 1 1 d D U . . .
N13 N 0.5284(3) 0.71474(19) 0.14278(12) 0.0656(11) Uani 1 1 d D U . . .
N14 N 0.5862(4) 0.6192(2) 0.12084(16) 0.0835(15) Uani 1 1 d D U . . .
N15 N 0.4543(4) 0.56272(19) 0.11136(15) 0.0756(14) Uani 1 1 d D U . . .
C1 C 0.2195(5) 0.6435(3) 0.48007(13) 0.0745(16) Uani 1 1 d D U . . .
H1 H 0.160591 0.654613 0.472441 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2402(5) 0.6490(3) 0.51355(14) 0.0856(19) Uani 1 1 d D U . . .
H2 H 0.196680 0.664870 0.527766 0.103 Uiso 1 1 calc R U . . .
C3 C 0.3226(6) 0.6315(3) 0.52538(14) 0.0867(19) Uani 1 1 d D U . . .
H3 H 0.336431 0.633630 0.548184 0.104 Uiso 1 1 calc R U . . .
C4 C 0.3866(5) 0.6103(3) 0.50399(13) 0.0743(15) Uani 1 1 d D U . . .
C5 C 0.3619(4) 0.6068(2) 0.47087(12) 0.0624(12) Uani 1 1 d D U . . .
C6 C 0.4245(4) 0.5846(2) 0.44782(12) 0.0608(12) Uani 1 1 d D U . . .
C7 C 0.5097(5) 0.5658(3) 0.45790(14) 0.0759(16) Uani 1 1 d D U . . .
C8 C 0.5360(6) 0.5691(3) 0.49198(15) 0.092(2) Uani 1 1 d D U . . .
H8 H 0.594486 0.555922 0.499144 0.111 Uiso 1 1 calc R U . . .
C9 C 0.4781(5) 0.5905(3) 0.51343(14) 0.0849(19) Uani 1 1 d D U . . .
H9 H 0.496974 0.593105 0.535640 0.102 Uiso 1 1 calc R U . . .
C10 C 0.5683(5) 0.5431(3) 0.43318(16) 0.0810(17) Uani 1 1 d D U . . .
H10 H 0.627254 0.528581 0.438773 0.097 Uiso 1 1 calc R U . . .
C11 C 0.5356(4) 0.5431(3) 0.40089(15) 0.0786(17) Uani 1 1 d D U . . .
H11 H 0.573073 0.529288 0.383932 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4482(4) 0.5634(2) 0.39343(13) 0.0615(12) Uani 1 1 d D U . . .
C13 C 0.4036(4) 0.5639(2) 0.36107(12) 0.0607(12) Uani 1 1 d D U . . .
H13 H 0.434750 0.550860 0.342352 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2710(4) 0.5761(2) 0.33021(11) 0.0550(11) Uani 1 1 d D U . . .
C15 C 0.2848(4) 0.5289(2) 0.31318(12) 0.0544(11) Uani 1 1 d D U . . .
H15 H 0.330393 0.501212 0.320161 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2313(4) 0.5233(2) 0.28614(12) 0.0598(12) Uani 1 1 d D U . . .
H16 H 0.240833 0.491747 0.274452 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1643(4) 0.5632(2) 0.27600(11) 0.0559(11) Uani 1 1 d D U . . .
C18 C 0.1486(4) 0.6094(2) 0.29322(13) 0.0593(12) Uani 1 1 d D U . . .
H18 H 0.101760 0.636434 0.286577 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2026(4) 0.6152(2) 0.32038(12) 0.0605(12) Uani 1 1 d D U . . .
H19 H 0.192276 0.646490 0.332256 0.073 Uiso 1 1 calc R U . . .
C21 C -0.2952(6) 0.0565(3) 0.4531(2) 0.105(2) Uani 1 1 d D U . . .
H21 H -0.332039 0.073145 0.435211 0.126 Uiso 1 1 calc R U . . .
C22 C -0.3134(9) 0.0026(4) 0.4685(3) 0.139(4) Uani 1 1 d D U . . .
H22 H -0.362153 -0.015729 0.461328 0.167 Uiso 1 1 calc R U . . .
C23 C -0.2583(8) -0.0220(4) 0.4938(2) 0.122(3) Uani 1 1 d D U . . .
H23 H -0.267690 -0.058324 0.503676 0.146 Uiso 1 1 calc R U . . .
C24 C -0.1883(6) 0.0060(3) 0.50526(19) 0.098(2) Uani 1 1 d D U . . .
C25 C -0.1764(5) 0.0592(2) 0.48840(14) 0.0761(15) Uani 1 1 d D U . . .
C26 C -0.1036(5) 0.0880(2) 0.49757(14) 0.0734(14) Uani 1 1 d D U . . .
C27 C -0.0437(5) 0.0673(3) 0.52280(16) 0.0862(17) Uani 1 1 d D U . . .
C28 C -0.0602(7) 0.0125(3) 0.54012(19) 0.106(2) Uani 1 1 d D U . . .
H28 H -0.022670 -0.003046 0.558090 0.127 Uiso 1 1 calc R U . . .
C29 C -0.1262(7) -0.0155(3) 0.5312(2) 0.109(2) Uani 1 1 d D U . . .
H29 H -0.132864 -0.051414 0.542372 0.131 Uiso 1 1 calc R U . . .
C30 C 0.0243(5) 0.0988(3) 0.52973(17) 0.097(2) Uani 1 1 d D U . . .
H30 H 0.064920 0.085553 0.547211 0.116 Uiso 1 1 calc R U . . .
C31 C 0.0346(5) 0.1497(3) 0.51153(17) 0.090(2) Uani 1 1 d D U . . .
H31 H 0.082598 0.171385 0.515550 0.108 Uiso 1 1 calc R U . . .
C32 C -0.0303(5) 0.1679(3) 0.48657(14) 0.0731(15) Uani 1 1 d D U . . .
C33 C -0.0288(5) 0.2195(3) 0.46396(14) 0.0736(15) Uani 1 1 d D U . . .
H33 H 0.018547 0.243109 0.464687 0.088 Uiso 1 1 calc R U . . .
C34 C -0.0885(4) 0.2787(2) 0.41853(11) 0.0583(11) Uani 1 1 d D U . . .
C35 C -0.0080(4) 0.2922(2) 0.40338(14) 0.0674(13) Uani 1 1 d D U . . .
H35 H 0.045607 0.270406 0.409343 0.081 Uiso 1 1 calc R U . . .
C36 C -0.0061(4) 0.3379(2) 0.37936(13) 0.0629(12) Uani 1 1 d D U . . .
H36 H 0.049560 0.348240 0.369758 0.075 Uiso 1 1 calc R U . . .
C37 C -0.0832(4) 0.3682(2) 0.36935(11) 0.0561(11) Uani 1 1 d D U . . .
C38 C -0.1649(4) 0.3530(2) 0.38395(12) 0.0596(12) Uani 1 1 d D U . . .
H38 H -0.218924 0.373497 0.377123 0.072 Uiso 1 1 calc R U . . .
C39 C -0.1669(4) 0.3087(2) 0.40795(11) 0.0562(11) Uani 1 1 d D U . . .
H39 H -0.222619 0.298390 0.417502 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0936(4) -0.1150(2) 0.17328(13) 0.0624(13) Uani 1 1 d D U . . .
H41 H -0.132632 -0.086643 0.162153 0.075 Uiso 1 1 calc R U . . .
C42 C -0.0704(4) -0.1633(2) 0.15725(15) 0.0676(14) Uani 1 1 d D U . . .
H42 H -0.091661 -0.166192 0.135409 0.081 Uiso 1 1 calc R U . . .
C43 C -0.0178(4) -0.2047(3) 0.17339(14) 0.0683(14) Uani 1 1 d D U . . .
H43 H -0.005541 -0.237976 0.163556 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0185(4) -0.1989(2) 0.20447(13) 0.0585(11) Uani 1 1 d D U . . .
C45 C -0.0072(3) -0.15011(19) 0.21845(12) 0.0515(10) Uani 1 1 d D U . . .
C46 C 0.0289(3) -0.14056(19) 0.24998(12) 0.0515(10) Uani 1 1 d D U . . .
C47 C 0.0909(4) -0.1789(2) 0.26727(13) 0.0609(12) Uani 1 1 d D U . . .
C48 C 0.1147(5) -0.2307(2) 0.25379(15) 0.0690(14) Uani 1 1 d D U . . .
H48 H 0.154673 -0.257871 0.265505 0.083 Uiso 1 1 calc R U . . .
C49 C 0.0784(4) -0.2399(2) 0.22383(14) 0.0661(13) Uani 1 1 d D U . . .
H49 H 0.092932 -0.274240 0.215433 0.079 Uiso 1 1 calc R U . . .
C50 C 0.1289(4) -0.1637(2) 0.29669(14) 0.0687(14) Uani 1 1 d D U . . .
H50 H 0.171239 -0.188285 0.309197 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1032(5) -0.1120(2) 0.30707(14) 0.0699(15) Uani 1 1 d D U . . .
H51 H 0.129103 -0.100511 0.326308 0.084 Uiso 1 1 calc R U . . .
C52 C 0.0387(4) -0.0776(2) 0.28858(12) 0.0564(11) Uani 1 1 d D U . . .
C53 C 0.0049(4) -0.02140(19) 0.29507(12) 0.0578(12) Uani 1 1 d D U . . .
H53 H 0.027305 -0.004098 0.312889 0.069 Uiso 1 1 calc R U . . .
C54 C -0.0831(4) 0.05926(18) 0.27777(12) 0.0535(10) Uani 1 1 d D U . . .
C55 C -0.1737(4) 0.0766(2) 0.27365(13) 0.0577(11) Uani 1 1 d D U . . .
H55 H -0.215691 0.050515 0.270234 0.069 Uiso 1 1 calc R U . . .
C56 C -0.2023(4) 0.13122(19) 0.27453(12) 0.0558(11) Uani 1 1 d D U . . .
H56 H -0.264030 0.142738 0.272277 0.067 Uiso 1 1 calc R U . . .
C57 C -0.1389(3) 0.17002(18) 0.27882(11) 0.0505(10) Uani 1 1 d D U . . .
C58 C -0.0500(4) 0.1531(2) 0.28088(13) 0.0567(11) Uani 1 1 d D U . . .
H58 H -0.007332 0.179734 0.282127 0.068 Uiso 1 1 calc R U . . .
C59 C -0.0204(4) 0.09745(19) 0.28120(12) 0.0530(10) Uani 1 1 d D U . . .
H59 H 0.041309 0.086008 0.283709 0.064 Uiso 1 1 calc R U . . .
C61 C 0.3812(4) 0.1848(2) -0.04551(12) 0.0596(12) Uani 1 1 d D U . . .
H61 H 0.333275 0.211545 -0.051264 0.071 Uiso 1 1 calc R U . . .
C62 C 0.4467(4) 0.1743(2) -0.07017(13) 0.0643(13) Uani 1 1 d D U . . .
H62 H 0.443358 0.194782 -0.091795 0.077 Uiso 1 1 calc R U . . .
C63 C 0.5146(4) 0.1350(2) -0.06305(12) 0.0614(12) Uani 1 1 d D U . . .
H63 H 0.557792 0.127077 -0.079796 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5201(4) 0.1064(2) -0.03068(12) 0.0577(11) Uani 1 1 d D U . . .
C65 C 0.4516(3) 0.11972(19) -0.00719(11) 0.0506(10) Uani 1 1 d D U . . .
C66 C 0.4538(3) 0.0909(2) 0.02637(11) 0.0536(10) Uani 1 1 d D U . . .
C67 C 0.5218(4) 0.0507(2) 0.03639(14) 0.0642(13) Uani 1 1 d D U . . .
C68 C 0.5900(4) 0.0379(3) 0.01224(15) 0.0751(16) Uani 1 1 d D U . . .
H68 H 0.635872 0.009951 0.018421 0.090 Uiso 1 1 calc R U . . .
C69 C 0.5898(4) 0.0648(3) -0.01907(15) 0.0710(14) Uani 1 1 d D U . . .
H69 H 0.637182 0.056174 -0.034087 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5169(4) 0.0238(3) 0.06958(14) 0.0703(15) Uani 1 1 d D U . . .
H70 H 0.561467 -0.003854 0.077640 0.084 Uiso 1 1 calc R U . . .
C71 C 0.4459(4) 0.0388(2) 0.08999(13) 0.0615(12) Uani 1 1 d D U . . .
H71 H 0.440720 0.020663 0.112138 0.074 Uiso 1 1 calc R U . . .
C72 C 0.3817(3) 0.0805(2) 0.07812(12) 0.0545(10) Uani 1 1 d D U . . .
C73 C 0.3038(3) 0.1028(2) 0.09632(12) 0.0542(11) Uani 1 1 d D U . . .
H73 H 0.294772 0.091928 0.119586 0.065 Uiso 1 1 calc R U . . .
C74 C 0.1785(3) 0.1657(2) 0.09672(12) 0.0559(11) Uani 1 1 d D U . . .
C75 C 0.1954(3) 0.1915(2) 0.12522(11) 0.0547(11) Uani 1 1 d D U . . .
H75 H 0.254089 0.189049 0.134046 0.066 Uiso 1 1 calc R U . . .
C76 C 0.1271(3) 0.2202(2) 0.14027(11) 0.0535(11) Uani 1 1 d D U . . .
H76 H 0.139238 0.238690 0.159067 0.064 Uiso 1 1 calc R U . . .
C77 C 0.0402(3) 0.2226(2) 0.12837(12) 0.0538(11) Uani 1 1 d D U . . .
C78 C 0.0236(4) 0.1976(3) 0.09938(14) 0.0671(14) Uani 1 1 d D U . . .
H78 H -0.035220 0.199696 0.090675 0.081 Uiso 1 1 calc R U . . .
C79 C 0.0933(4) 0.1699(3) 0.08358(14) 0.0666(14) Uani 1 1 d D U . . .
H79 H 0.082550 0.153829 0.063713 0.080 Uiso 1 1 calc R U . . .
C81 C 0.5003(5) 0.7603(3) 0.15417(14) 0.0695(14) Uani 1 1 d D U . . .
H81 H 0.437462 0.767710 0.156444 0.083 Uiso 1 1 calc R U . . .
C82 C 0.5567(5) 0.7999(3) 0.16349(17) 0.0888(19) Uani 1 1 d D U . . .
H82 H 0.532349 0.833000 0.171370 0.107 Uiso 1 1 calc R U . . .
C83 C 0.6455(6) 0.7892(3) 0.1609(2) 0.109(3) Uani 1 1 d D U . . .
H83 H 0.684628 0.814598 0.167641 0.131 Uiso 1 1 calc R U . . .
C84 C 0.6819(5) 0.7406(3) 0.1481(3) 0.119(3) Uani 1 1 d D U . . .
C85 C 0.6194(4) 0.7041(3) 0.13867(19) 0.0843(18) Uani 1 1 d D U . . .
C86 C 0.6507(4) 0.6528(3) 0.1260(2) 0.092(2) Uani 1 1 d D U . . .
C87 C 0.7416(5) 0.6388(3) 0.1203(3) 0.138(4) Uani 1 1 d D U . . .
C88 C 0.8039(6) 0.6776(4) 0.1276(4) 0.167(5) Uani 1 1 d D U . . .
H88 H 0.866028 0.669932 0.123646 0.201 Uiso 1 1 calc R U . . .
C89 C 0.7749(6) 0.7256(4) 0.1404(4) 0.162(4) Uani 1 1 d D U . . .
H89 H 0.818329 0.750448 0.144309 0.195 Uiso 1 1 calc R U . . .
C90 C 0.7644(6) 0.5870(4) 0.1098(4) 0.163(5) Uani 1 1 d D U . . .
H90 H 0.825421 0.575711 0.106119 0.196 Uiso 1 1 calc R U . . .
C91 C 0.6998(6) 0.5527(4) 0.1049(4) 0.155(5) Uani 1 1 d D U . . .
H91 H 0.715125 0.517547 0.097674 0.186 Uiso 1 1 calc R U . . .
C92 C 0.6093(5) 0.5702(3) 0.1107(3) 0.104(3) Uani 1 1 d D U . . .
C93 C 0.5298(5) 0.5384(3) 0.1069(2) 0.100(3) Uani 1 1 d D U . . .
H93 H 0.535743 0.501579 0.101478 0.120 Uiso 1 1 calc R U . . .
C94 C 0.3771(4) 0.5336(2) 0.11224(16) 0.0710(14) Uani 1 1 d D U . . .
C95 C 0.3722(4) 0.4825(2) 0.13314(17) 0.0737(15) Uani 1 1 d D U . . .
H95 H 0.423397 0.465868 0.144940 0.088 Uiso 1 1 calc R U . . .
C96 C 0.2919(4) 0.4574(2) 0.13598(16) 0.0721(15) Uani 1 1 d D U . . .
H96 H 0.288248 0.423297 0.149689 0.087 Uiso 1 1 calc R U . . .
C97 C 0.2179(4) 0.4815(2) 0.11920(13) 0.0638(13) Uani 1 1 d D U . . .
C98 C 0.2240(5) 0.5311(3) 0.09831(16) 0.0777(16) Uani 1 1 d D U . . .
H98 H 0.173363 0.546879 0.085812 0.093 Uiso 1 1 calc R U . . .
C99 C 0.3021(5) 0.5572(3) 0.09573(17) 0.0771(15) Uani 1 1 d D U . . .
H99 H 0.304458 0.591834 0.082425 0.093 Uiso 1 1 calc R U . . .
S6 S 0.30923(11) 0.32026(6) 0.37936(3) 0.0644(3) Uani 1 1 d D U . . .
S7 S 0.48137(10) 0.43570(5) 0.26759(3) 0.0572(3) Uani 1 1 d D U . . .
S8 S 0.49301(10) 0.30011(6) 0.16160(3) 0.0611(3) Uani 1 1 d D U . . .
S9 S 0.31441(9) 0.10541(5) 0.20664(3) 0.0577(3) Uani 1 1 d D U . . .
S10 S 0.20181(11) 0.12097(5) 0.34228(4) 0.0631(3) Uani 1 1 d D U . . .
N16 N 0.2849(4) 0.69912(19) 0.38552(10) 0.0653(11) Uani 1 1 d D U . . .
N17 N 0.1393(4) 0.64886(19) 0.40459(12) 0.0686(12) Uani 1 1 d D U . . .
N18 N 0.1755(3) 0.54549(18) 0.40777(11) 0.0636(11) Uani 1 1 d D U . . .
N19 N 0.4627(3) 0.68365(18) 0.06836(12) 0.0642(11) Uani 1 1 d D U . . .
N20 N 0.3438(3) 0.69835(17) 0.11606(11) 0.0588(10) Uani 1 1 d D U . . .
N21 N 0.3813(3) 0.62966(16) 0.16787(12) 0.0588(10) Uani 1 1 d D U . . .
N22 N 0.1955(3) 0.1049(2) 0.00761(11) 0.0692(12) Uani 1 1 d D U . . .
N23 N 0.1979(3) 0.2120(2) -0.00150(10) 0.0673(12) Uani 1 1 d D U . . .
N24 N 0.2978(3) 0.24488(19) 0.04209(9) 0.0586(10) Uani 1 1 d D U . . .
N25 N -0.2069(3) -0.08806(19) 0.26217(11) 0.0623(10) Uani 1 1 d D U . . .
N26 N -0.2067(3) -0.01314(17) 0.20863(10) 0.0534(9) Uani 1 1 d D U . . .
N27 N -0.0513(3) 0.02444(16) 0.20068(10) 0.0505(8) Uani 1 1 d D U . . .
N28 N -0.2786(4) 0.2003(2) 0.48858(11) 0.0716(13) Uani 1 1 d D U . . .
N29 N -0.3095(3) 0.20081(18) 0.42436(9) 0.0555(9) Uani 1 1 d D U . . .
N30 N -0.1684(3) 0.16174(18) 0.39568(10) 0.0611(10) Uani 1 1 d D U . . .
C101 C 0.3565(5) 0.7233(3) 0.37362(17) 0.0827(18) Uani 1 1 d D U . . .
H101 H 0.410742 0.701520 0.371066 0.099 Uiso 1 1 calc R U . . .
C102 C 0.3547(6) 0.7802(3) 0.3647(2) 0.097(2) Uani 1 1 d D U . . .
H102 H 0.406437 0.796281 0.355030 0.116 Uiso 1 1 calc R U . . .
C103 C 0.2803(6) 0.8123(3) 0.36962(17) 0.0911(19) Uani 1 1 d D U . . .
H103 H 0.280076 0.851084 0.363781 0.109 Uiso 1 1 calc R U . . .
C104 C 0.2036(5) 0.7893(3) 0.38323(15) 0.0803(16) Uani 1 1 d D U . . .
C105 C 0.2088(4) 0.7312(2) 0.39018(13) 0.0678(13) Uani 1 1 d D U . . .
C106 C 0.1300(4) 0.7049(2) 0.40163(15) 0.0715(14) Uani 1 1 d D U . . .
C107 C 0.0499(5) 0.7337(3) 0.4079(2) 0.095(2) Uani 1 1 d D U . . .
C108 C 0.0468(6) 0.7930(3) 0.4027(2) 0.098(2) Uani 1 1 d D U . . .
H108 H -0.006861 0.813731 0.407631 0.118 Uiso 1 1 calc R U . . .
C109 C 0.1182(6) 0.8194(3) 0.39102(19) 0.0930(19) Uani 1 1 d D U . . .
H109 H 0.113857 0.858507 0.387645 0.112 Uiso 1 1 calc R U . . .
C110 C -0.0249(6) 0.7025(3) 0.4186(2) 0.110(3) Uani 1 1 d D U . . .
H110 H -0.080715 0.720681 0.423924 0.132 Uiso 1 1 calc R U . . .
C111 C -0.0144(6) 0.6440(3) 0.4211(3) 0.114(3) Uani 1 1 d D U . . .
H111 H -0.062681 0.622003 0.428144 0.137 Uiso 1 1 calc R U . . .
C112 C 0.0711(4) 0.6194(3) 0.41280(18) 0.0788(17) Uani 1 1 d D U . . .
C113 C 0.0923(4) 0.5604(3) 0.41198(18) 0.0769(17) Uani 1 1 d D U . . .
H113 H 0.047423 0.534618 0.414410 0.092 Uiso 1 1 calc R U . . .
C114 C 0.2021(4) 0.4910(2) 0.40072(13) 0.0604(12) Uani 1 1 d D U . . .
C115 C 0.2733(4) 0.4629(2) 0.41790(14) 0.0657(13) Uani 1 1 d D U . . .
H115 H 0.300671 0.479090 0.435138 0.079 Uiso 1 1 calc R U . . .
C116 C 0.3050(4) 0.4115(2) 0.41039(13) 0.0641(13) Uani 1 1 d D U . . .
H116 H 0.354041 0.392536 0.422448 0.077 Uiso 1 1 calc R U . . .
C117 C 0.2653(4) 0.38734(19) 0.38503(11) 0.0549(11) Uani 1 1 d D U . . .
C118 C 0.1946(4) 0.4156(2) 0.36723(13) 0.0577(11) Uani 1 1 d D U . . .
H118 H 0.168485 0.399828 0.349540 0.069 Uiso 1 1 calc R U . . .
C119 C 0.1615(4) 0.4678(2) 0.37534(13) 0.0595(12) Uani 1 1 d D U . . .
H119 H 0.112007 0.486880 0.363629 0.071 Uiso 1 1 calc R U . . .
C121 C 0.5204(5) 0.6741(3) 0.04429(17) 0.0782(16) Uani 1 1 d D U . . .
H121 H 0.567355 0.646048 0.048604 0.094 Uiso 1 1 calc R U . . .
C122 C 0.5143(5) 0.7048(3) 0.01166(18) 0.0857(18) Uani 1 1 d D U . . .
H122 H 0.556138 0.696793 -0.005506 0.103 Uiso 1 1 calc R U . . .
C123 C 0.4491(5) 0.7452(3) 0.00549(17) 0.0848(17) Uani 1 1 d D U . . .
H123 H 0.444326 0.764961 -0.016301 0.102 Uiso 1 1 calc R U . . .
C124 C 0.3876(4) 0.7586(2) 0.03084(15) 0.0712(14) Uani 1 1 d D U . . .
C125 C 0.3969(4) 0.7243(2) 0.06174(14) 0.0642(12) Uani 1 1 d D U . . .
C126 C 0.3335(4) 0.7339(2) 0.08798(13) 0.0588(11) Uani 1 1 d D U . . .
C127 C 0.2646(4) 0.7752(2) 0.08467(14) 0.0640(12) Uani 1 1 d D U . . .
C128 C 0.2593(5) 0.8095(3) 0.05202(15) 0.0750(15) Uani 1 1 d D U . . .
H128 H 0.214650 0.839103 0.048795 0.090 Uiso 1 1 calc R U . . .
C129 C 0.3152(5) 0.8000(3) 0.02700(16) 0.0779(16) Uani 1 1 d D U . . .
H129 H 0.306983 0.821448 0.005847 0.093 Uiso 1 1 calc R U . . .
C130 C 0.2050(4) 0.7805(2) 0.11163(15) 0.0672(13) Uani 1 1 d D U . . .
H130 H 0.158042 0.808893 0.110223 0.081 Uiso 1 1 calc R U . . .
C131 C 0.2161(4) 0.7430(2) 0.14081(15) 0.0655(13) Uani 1 1 d D U . . .
H131 H 0.176463 0.745644 0.159432 0.079 Uiso 1 1 calc R U . . .
C132 C 0.2863(4) 0.7017(2) 0.14214(14) 0.0604(12) Uani 1 1 d D U . . .
C133 C 0.3059(4) 0.6588(2) 0.16955(14) 0.0601(12) Uani 1 1 d D U . . .
H133 H 0.265435 0.652376 0.187894 0.072 Uiso 1 1 calc R U . . .
C134 C 0.4007(4) 0.5834(2) 0.19213(14) 0.0588(11) Uani 1 1 d D U . . .
C135 C 0.4854(4) 0.5761(2) 0.20649(18) 0.0804(19) Uani 1 1 d D U . . .
H135 H 0.528576 0.602317 0.200645 0.097 Uiso 1 1 calc R U . . .
C136 C 0.5059(5) 0.5303(3) 0.22934(18) 0.083(2) Uani 1 1 d D U . . .
H136 H 0.562714 0.525930 0.239810 0.100 Uiso 1 1 calc R U . . .
C137 C 0.4452(4) 0.49088(19) 0.23713(12) 0.0543(11) Uani 1 1 d D U . . .
C138 C 0.3635(3) 0.49752(19) 0.22242(12) 0.0531(10) Uani 1 1 d D U . . .
H138 H 0.322254 0.469870 0.227123 0.064 Uiso 1 1 calc R U . . .
C139 C 0.3399(3) 0.54445(19) 0.20053(13) 0.0548(11) Uani 1 1 d D U . . .
H139 H 0.281553 0.549592 0.191349 0.066 Uiso 1 1 calc R U . . .
C141 C 0.1937(5) 0.0506(3) 0.01372(16) 0.0827(18) Uani 1 1 d D U . . .
H141 H 0.231192 0.031663 0.030767 0.099 Uiso 1 1 calc R U . . .
C142 C 0.1377(6) 0.0192(4) -0.00431(19) 0.107(2) Uani 1 1 d D U . . .
H142 H 0.136610 -0.019622 0.000707 0.128 Uiso 1 1 calc R U . . .
C143 C 0.0849(6) 0.0485(4) -0.0295(2) 0.111(2) Uani 1 1 d D U . . .
H143 H 0.047185 0.029042 -0.041977 0.133 Uiso 1 1 calc R U . . .
C144 C 0.0860(5) 0.1060(4) -0.03693(17) 0.0950(19) Uani 1 1 d D U . . .
C145 C 0.1422(4) 0.1320(3) -0.01708(14) 0.0764(15) Uani 1 1 d D U . . .
C146 C 0.1447(4) 0.1908(3) -0.02273(15) 0.0763(15) Uani 1 1 d D U . . .
C147 C 0.0924(5) 0.2233(3) -0.04691(17) 0.0924(19) Uani 1 1 d D U . . .
C148 C 0.0361(6) 0.1963(4) -0.0671(2) 0.115(3) Uani 1 1 d D U . . .
H148 H 0.001452 0.217339 -0.084230 0.137 Uiso 1 1 calc R U . . .
C149 C 0.0316(5) 0.1408(4) -0.06198(19) 0.108(2) Uani 1 1 d D U . . .
H149 H -0.008331 0.124001 -0.075130 0.129 Uiso 1 1 calc R U . . .
C150 C 0.0987(6) 0.2807(4) -0.0489(2) 0.106(2) Uani 1 1 d D U . . .
H150 H 0.066479 0.304182 -0.065761 0.127 Uiso 1 1 calc R U . . .
C151 C 0.1510(5) 0.3033(3) -0.02688(17) 0.094(2) Uani 1 1 d D U . . .
H151 H 0.152887 0.342055 -0.027393 0.113 Uiso 1 1 calc R U . . .
C152 C 0.2012(5) 0.2669(3) -0.00371(14) 0.0767(16) Uani 1 1 d D U . . .
C153 C 0.2554(5) 0.2824(3) 0.02365(14) 0.0756(16) Uani 1 1 d D U . . .
H153 H 0.258054 0.319901 0.027199 0.091 Uiso 1 1 calc R U . . .
C154 C 0.3426(4) 0.2593(2) 0.07066(11) 0.0550(11) Uani 1 1 d D U . . .
C155 C 0.3061(4) 0.3002(2) 0.08947(13) 0.0691(15) Uani 1 1 d D U . . .
H155 H 0.250471 0.319395 0.083193 0.083 Uiso 1 1 calc R U . . .
C156 C 0.3503(4) 0.3129(2) 0.11711(13) 0.0663(13) Uani 1 1 d D U . . .
H156 H 0.327078 0.342297 0.129014 0.080 Uiso 1 1 calc R U . . .
C157 C 0.4285(4) 0.2830(2) 0.12747(11) 0.0545(11) Uani 1 1 d D U . . .
C158 C 0.4636(4) 0.2407(2) 0.11015(12) 0.0572(11) Uani 1 1 d D U . . .
H158 H 0.517096 0.220167 0.117620 0.069 Uiso 1 1 calc R U . . .
C159 C 0.4204(4) 0.2279(2) 0.08141(12) 0.0590(12) Uani 1 1 d D U . . .
H159 H 0.443718 0.198474 0.069592 0.071 Uiso 1 1 calc R U . . .
C161 C -0.2080(5) -0.1236(3) 0.28977(16) 0.0779(16) Uani 1 1 d D U . . .
H161 H -0.156079 -0.129663 0.303279 0.094 Uiso 1 1 calc R U . . .
C162 C -0.2841(5) -0.1529(3) 0.2997(2) 0.095(2) Uani 1 1 d D U . . .
H162 H -0.282727 -0.177939 0.319718 0.114 Uiso 1 1 calc R U . . .
C163 C -0.3582(5) -0.1455(3) 0.2810(2) 0.093(2) Uani 1 1 d D U . . .
H163 H -0.408463 -0.165944 0.287468 0.112 Uiso 1 1 calc R U . . .
C164 C -0.3615(4) -0.1072(3) 0.25181(17) 0.0759(15) Uani 1 1 d D U . . .
C165 C -0.2824(4) -0.0793(2) 0.24379(13) 0.0612(12) Uani 1 1 d D U . . .
C166 C -0.2831(3) -0.0384(2) 0.21501(13) 0.0586(11) Uani 1 1 d D U . . .
C167 C -0.3585(4) -0.0265(2) 0.19384(14) 0.0631(12) Uani 1 1 d D U . . .
C168 C -0.4370(4) -0.0568(3) 0.20277(18) 0.0774(15) Uani 1 1 d D U . . .
H168 H -0.489240 -0.049542 0.189477 0.093 Uiso 1 1 calc R U . . .
C169 C -0.4364(4) -0.0954(3) 0.22986(19) 0.0823(16) Uani 1 1 d D U . . .
H169 H -0.488013 -0.115539 0.234516 0.099 Uiso 1 1 calc R U . . .
C170 C -0.3497(4) 0.0137(3) 0.16669(15) 0.0711(14) Uani 1 1 d D U . . .
H170 H -0.398657 0.023558 0.152020 0.085 Uiso 1 1 calc R U . . .
C171 C -0.2707(4) 0.0395(2) 0.16065(15) 0.0653(13) Uani 1 1 d D U . . .
H171 H -0.264995 0.066859 0.142042 0.078 Uiso 1 1 calc R U . . .
C172 C -0.1994(4) 0.0242(2) 0.18272(13) 0.0574(11) Uani 1 1 d D U . . .
C173 C -0.1106(4) 0.0467(2) 0.17973(12) 0.0564(11) Uani 1 1 d D U . . .
H173 H -0.097854 0.076192 0.163153 0.068 Uiso 1 1 calc R U . . .
C174 C 0.0348(3) 0.04632(19) 0.20200(12) 0.0531(10) Uani 1 1 d D U . . .
C175 C 0.0427(4) 0.1027(2) 0.19887(12) 0.0543(11) Uani 1 1 d D U . . .
H175 H -0.008578 0.127695 0.195132 0.065 Uiso 1 1 calc R U . . .
C176 C 0.1271(3) 0.1221(2) 0.20131(13) 0.0565(11) Uani 1 1 d D U . . .
H176 H 0.133484 0.160671 0.199280 0.068 Uiso 1 1 calc R U . . .
C177 C 0.2029(3) 0.0851(2) 0.20675(12) 0.0536(10) Uani 1 1 d D U . . .
C178 C 0.1929(4) 0.0280(2) 0.21107(14) 0.0592(12) Uani 1 1 d D U . . .
H178 H 0.243440 0.002569 0.215476 0.071 Uiso 1 1 calc R U . . .
C179 C 0.1087(3) 0.0094(2) 0.20882(13) 0.0563(11) Uani 1 1 d D U . . .
H179 H 0.101183 -0.029040 0.211970 0.068 Uiso 1 1 calc R U . . .
C181 C -0.2647(5) 0.2012(4) 0.52083(16) 0.108(3) Uani 1 1 d D U . . .
H181 H -0.207786 0.187690 0.529530 0.129 Uiso 1 1 calc R U . . .
C182 C -0.3306(6) 0.2213(5) 0.54338(18) 0.120(3) Uani 1 1 d D U . . .
H182 H -0.317556 0.220045 0.566547 0.144 Uiso 1 1 calc R U . . .
C183 C -0.4103(5) 0.2417(4) 0.53203(17) 0.101(2) Uani 1 1 d D U . . .
H183 H -0.453853 0.255478 0.547034 0.121 Uiso 1 1 calc R U . . .
C184 C -0.4302(5) 0.2428(3) 0.49768(15) 0.0791(16) Uani 1 1 d D U . . .
C185 C -0.3605(4) 0.2205(2) 0.47732(12) 0.0621(12) Uani 1 1 d D U . . .
C186 C -0.3778(4) 0.2216(2) 0.44180(12) 0.0580(11) Uani 1 1 d D U . . .
C187 C -0.4586(4) 0.2433(3) 0.42759(15) 0.0754(15) Uani 1 1 d D U . . .
C188 C -0.5273(5) 0.2656(4) 0.44904(18) 0.093(2) Uani 1 1 d D U . . .
H188 H -0.582408 0.281420 0.439808 0.112 Uiso 1 1 calc R U . . .
C189 C -0.5126(5) 0.2639(3) 0.48229(17) 0.089(2) Uani 1 1 d D U . . .
H189 H -0.559495 0.277282 0.496114 0.106 Uiso 1 1 calc R U . . .
C190 C -0.4644(5) 0.2445(4) 0.39270(16) 0.090(2) Uani 1 1 d D U . . .
H190 H -0.517179 0.260013 0.381556 0.107 Uiso 1 1 calc R U . . .
C191 C -0.3941(4) 0.2232(3) 0.37442(14) 0.0792(17) Uani 1 1 d D U . . .
H191 H -0.398479 0.223171 0.350823 0.095 Uiso 1 1 calc R U . . .
C192 C -0.3165(4) 0.2018(2) 0.39123(12) 0.0601(12) Uani 1 1 d D U . . .
C193 C -0.2334(4) 0.1809(2) 0.37578(12) 0.0636(12) Uani 1 1 d D U . . .
H193 H -0.227301 0.181317 0.352125 0.076 Uiso 1 1 calc R U . . .
C194 C -0.0819(4) 0.1519(2) 0.38193(12) 0.0577(11) Uani 1 1 d D U . . .
C195 C -0.0290(5) 0.1049(3) 0.39291(17) 0.0788(18) Uani 1 1 d D U . . .
H195 H -0.050870 0.078567 0.409812 0.095 Uiso 1 1 calc R U . . .
C196 C 0.0551(5) 0.0961(2) 0.37948(16) 0.0777(17) Uani 1 1 d D U . . .
H196 H 0.088786 0.062121 0.385527 0.093 Uiso 1 1 calc R U . . .
C197 C 0.0914(4) 0.1365(2) 0.35711(13) 0.0624(13) Uani 1 1 d D U . . .
C198 C 0.0402(4) 0.1848(2) 0.34716(12) 0.0586(11) Uani 1 1 d D U . . .
H198 H 0.064497 0.212461 0.331771 0.070 Uiso 1 1 calc R U . . .
C199 C -0.0457(4) 0.1930(2) 0.35938(12) 0.0591(12) Uani 1 1 d D U . . .
H199 H -0.080357 0.226299 0.352583 0.071 Uiso 1 1 calc R U . . .
C201 C 0.1067(4) 0.4919(2) 0.23277(11) 0.0527(11) Uani 1 1 d . U . . .
C202 C 0.0810(3) 0.44885(19) 0.25908(11) 0.0494(10) Uani 1 1 d . U . . .
C203 C 0.0330(4) 0.45371(19) 0.29036(11) 0.0505(10) Uani 1 1 d . U . . .
H203 H 0.033302 0.487277 0.300089 0.061 Uiso 1 1 calc R U . . .
C204 C -0.0139(4) 0.4110(2) 0.30682(11) 0.0517(10) Uani 1 1 d . U . . .
C205 C -0.0157(3) 0.35800(18) 0.29315(11) 0.0483(9) Uani 1 1 d . U . . .
C206 C -0.0803(3) 0.31673(18) 0.29830(11) 0.0475(9) Uani 1 1 d . U . . .
H206 H -0.117336 0.315410 0.317828 0.057 Uiso 1 1 calc R U . . .
C207 C -0.0898(3) 0.27897(19) 0.27565(12) 0.0504(10) Uani 1 1 d . U . . .
C208 C -0.0360(3) 0.27884(19) 0.24517(11) 0.0498(10) Uani 1 1 d . U . . .
C209 C -0.0529(3) 0.25659(19) 0.21446(12) 0.0506(10) Uani 1 1 d . U . . .
H209 H -0.092667 0.227992 0.214706 0.061 Uiso 1 1 calc R U . . .
C210 C -0.0122(4) 0.2762(2) 0.18434(12) 0.0533(11) Uani 1 1 d . U . . .
C211 C 0.0490(3) 0.3195(2) 0.18235(12) 0.0506(10) Uani 1 1 d . U . . .
C212 C 0.0752(4) 0.3567(2) 0.15365(12) 0.0549(11) Uani 1 1 d . U . . .
H212 H 0.069916 0.346275 0.131733 0.066 Uiso 1 1 calc R U . . .
C213 C 0.1082(4) 0.4077(2) 0.15739(12) 0.0579(12) Uani 1 1 d . U . . .
C214 C 0.1209(3) 0.4251(2) 0.19041(12) 0.0506(10) Uani 1 1 d . U . . .
C215 C 0.1248(4) 0.4800(2) 0.20009(11) 0.0523(11) Uani 1 1 d . U . . .
H215 H 0.140183 0.508927 0.183574 0.063 Uiso 1 1 calc R U . . .
C216 C 0.0906(3) 0.39616(18) 0.25014(11) 0.0472(9) Uani 1 1 d . U . . .
C217 C 0.0443(3) 0.35163(19) 0.26674(11) 0.0478(9) Uani 1 1 d . U . . .
C218 C 0.0340(3) 0.31329(18) 0.24370(11) 0.0482(9) Uani 1 1 d . U . . .
C219 C 0.0750(3) 0.33305(19) 0.21284(11) 0.0484(9) Uani 1 1 d . U . . .
C220 C 0.1095(3) 0.38397(19) 0.21668(11) 0.0471(9) Uani 1 1 d . U . . .
C221 C 0.2703(4) 0.30445(19) 0.34044(12) 0.0544(11) Uani 1 1 d . U . . .
C222 C 0.2923(4) 0.33624(19) 0.30874(12) 0.0516(10) Uani 1 1 d . U . . .
C223 C 0.3550(4) 0.37886(19) 0.30202(12) 0.0533(11) Uani 1 1 d . U . . .
H223 H 0.370651 0.398499 0.319893 0.064 Uiso 1 1 calc R U . . .
C224 C 0.3929(3) 0.39204(19) 0.27046(11) 0.0496(10) Uani 1 1 d . U . . .
C225 C 0.3718(3) 0.36177(18) 0.24211(11) 0.0479(9) Uani 1 1 d . U . . .
C226 C 0.4219(3) 0.35521(19) 0.21158(11) 0.0504(10) Uani 1 1 d . U . . .
H226 H 0.463386 0.381534 0.203824 0.060 Uiso 1 1 calc R U . . .
C227 C 0.4110(3) 0.3112(2) 0.19308(11) 0.0495(10) Uani 1 1 d . U . . .
C228 C 0.3475(3) 0.27009(19) 0.20374(11) 0.0494(10) Uani 1 1 d . U . . .
C229 C 0.3450(3) 0.2145(2) 0.19569(12) 0.0514(10) Uani 1 1 d . U . . .
H229 H 0.374868 0.204478 0.175939 0.062 Uiso 1 1 calc R U . . .
C230 C 0.2999(3) 0.1746(2) 0.21605(12) 0.0536(11) Uani 1 1 d . U . . .
C231 C 0.2533(3) 0.18754(19) 0.24653(12) 0.0499(10) Uani 1 1 d . U . . .
C232 C 0.2299(4) 0.1514(2) 0.27583(13) 0.0547(11) Uani 1 1 d . U . . .
H232 H 0.226713 0.113205 0.274037 0.066 Uiso 1 1 calc R U . . .
C233 C 0.2120(4) 0.1706(2) 0.30638(13) 0.0562(11) Uani 1 1 d . U . . .
C234 C 0.2197(3) 0.22849(19) 0.31126(12) 0.0505(10) Uani 1 1 d . U . . .
C235 C 0.2345(4) 0.2535(2) 0.34143(13) 0.0566(11) Uani 1 1 d . U . . .
H235 H 0.219414 0.234465 0.362571 0.068 Uiso 1 1 calc R U . . .
C236 C 0.2639(3) 0.31572(18) 0.28044(11) 0.0482(9) Uani 1 1 d . U . . .
C237 C 0.3022(3) 0.32831(18) 0.24834(11) 0.0472(9) Uani 1 1 d . U . . .
C238 C 0.2914(3) 0.28337(18) 0.22905(11) 0.0492(9) Uani 1 1 d . U . . .
C239 C 0.2455(3) 0.24342(19) 0.25009(12) 0.0491(9) Uani 1 1 d . U . . .
C240 C 0.2282(3) 0.26272(19) 0.28150(12) 0.0496(10) Uani 1 1 d . U . . .
C241 C -0.1510(10) 0.5381(5) 0.2526(3) 0.093(3) Uani 0.6 1 d . U P A 1
H24A H -0.139574 0.573272 0.258660 0.112 Uiso 0.6 1 calc R U P A 1
C242 C -0.2047(11) 0.5038(5) 0.2730(4) 0.098(3) Uani 0.6 1 d . U P A 1
H242 H -0.236248 0.518558 0.291145 0.118 Uiso 0.6 1 calc R U P A 1
C243 C -0.2153(8) 0.4453(5) 0.2681(3) 0.079(2) Uani 0.6 1 d . U P A 1
C244 C -0.2807(8) 0.4112(5) 0.2787(3) 0.081(3) Uani 0.6 1 d . U P A 1
H244 H -0.312042 0.417782 0.298781 0.098 Uiso 0.6 1 calc R U P A 1
C245 C -0.3042(8) 0.3692(5) 0.2631(3) 0.087(3) Uani 0.6 1 d . U P A 1
H245 H -0.349680 0.347108 0.272778 0.104 Uiso 0.6 1 calc R U P A 1
C246 C -0.2614(9) 0.3562(5) 0.2311(3) 0.083(3) Uani 0.6 1 d . U P A 1
C247 C -0.2919(9) 0.3295(5) 0.2061(4) 0.091(3) Uani 0.6 1 d . U P A 1
H247 H -0.338505 0.305330 0.210940 0.110 Uiso 0.6 1 calc R U P A 1
C248 C -0.2571(9) 0.3364(4) 0.1743(3) 0.084(3) Uani 0.6 1 d . U P A 1
H248 H -0.281131 0.316917 0.157801 0.101 Uiso 0.6 1 calc R U P A 1
C249 C -0.1853(9) 0.3722(5) 0.1642(3) 0.081(2) Uani 0.6 1 d . U P A 1
C250 C -0.1639(9) 0.4016(6) 0.1324(3) 0.090(3) Uani 0.6 1 d . U P A 1
H250 H -0.181118 0.387663 0.112503 0.108 Uiso 0.6 1 calc R U P A 1
C251 C -0.1203(8) 0.4483(5) 0.1295(3) 0.082(3) Uani 0.6 1 d . U P A 1
H251 H -0.106339 0.465450 0.107752 0.099 Uiso 0.6 1 calc R U P A 1
C252 C -0.0935(8) 0.4735(5) 0.1591(3) 0.083(3) Uani 0.6 1 d . U P A 1
C253 C -0.0734(10) 0.5295(6) 0.1627(4) 0.099(3) Uani 0.6 1 d . U P A 1
H253 H -0.050646 0.550909 0.143601 0.118 Uiso 0.6 1 calc R U P A 1
C254 C -0.0848(10) 0.5538(5) 0.1917(4) 0.096(3) Uani 0.6 1 d . U P A 1
H254 H -0.074957 0.591607 0.192079 0.116 Uiso 0.6 1 calc R U P A 1
C255 C -0.1124(10) 0.5199(5) 0.2218(3) 0.090(3) Uani 0.6 1 d . U P A 1
C256 C -0.1113(8) 0.4644(4) 0.2186(3) 0.074(2) Uani 0.6 1 d . U P A 1
C257 C -0.1640(8) 0.4280(4) 0.2411(3) 0.074(2) Uani 0.6 1 d . U P A 1
C258 C -0.1825(8) 0.3851(4) 0.2245(3) 0.072(2) Uani 0.6 1 d . U P A 1
C259 C -0.1466(8) 0.3922(5) 0.1914(3) 0.075(2) Uani 0.6 1 d . U P A 1
C260 C -0.1039(6) 0.4430(4) 0.1885(3) 0.0648(19) Uani 0.6 1 d . U P A 1
Re1 Re 0.55189(9) 0.40183(6) 0.36554(2) 0.0615(3) Uani 0.683(14) 1 d . . P B 1
O1 O 0.5525(8) 0.3521(5) 0.3380(3) 0.071(2) Uani 0.683(14) 1 d . U P B 1
O2 O 0.5572(8) 0.3710(4) 0.40595(19) 0.092(2) Uani 0.683(14) 1 d . U P B 1
O3 O 0.4566(8) 0.4447(6) 0.3592(3) 0.0740(19) Uani 0.683(14) 1 d . U P B 1
O4 O 0.6451(6) 0.4418(4) 0.3576(3) 0.088(2) Uani 0.683(14) 1 d . U P B 1
Re1' Re 0.5592(3) 0.3966(2) 0.36858(13) 0.0930(10) Uani 0.317(14) 1 d D U P B 2
O1' O 0.570(2) 0.3500(12) 0.3407(7) 0.080(4) Uiso 0.317(14) 1 d D U P B 2
O2' O 0.5214(14) 0.3674(9) 0.4073(4) 0.081(3) Uiso 0.317(14) 1 d D U P B 2
O3' O 0.4676(19) 0.4429(13) 0.3567(9) 0.085(4) Uiso 0.317(14) 1 d D U P B 2
O4' O 0.6484(14) 0.4344(9) 0.3701(6) 0.091(4) Uiso 0.317(14) 1 d D U P B 2
Re2 Re 0.1632(2) 0.49392(13) 0.51861(6) 0.0844(7) Uani 0.3 1 d D . P C 1
O5 O 0.1522(15) 0.4286(6) 0.5293(5) 0.116(4) Uiso 0.3 1 d D U P C 1
O6 O 0.0934(9) 0.5296(5) 0.4886(3) 0.061(3) Uiso 0.3 1 d D U P C 1
O7 O 0.2697(8) 0.5006(6) 0.5048(4) 0.075(3) Uiso 0.3 1 d D U P C 1
O8 O 0.1571(13) 0.5323(7) 0.5539(4) 0.105(4) Uiso 0.3 1 d D U P C 1
Re2' Re 0.1604(12) 0.5010(8) 0.5167(4) 0.081(2) Uani 0.05 1 d D U P D 2
O7' O 0.110(4) 0.505(3) 0.5553(10) 0.078(5) Uiso 0.05 1 d D U P D 2
O5' O 0.270(2) 0.511(3) 0.5179(18) 0.070(5) Uiso 0.05 1 d D U P D 2
O6' O 0.103(4) 0.543(3) 0.4863(14) 0.069(5) Uiso 0.05 1 d D U P D 2
O8' O 0.152(5) 0.4329(15) 0.5087(19) 0.086(5) Uiso 0.05 1 d D U P D 2
Re3 Re 0.08323(4) 0.64677(3) 0.11501(2) 0.0588(2) Uani 0.4429(13) 1 d . U P E 1
O9 O 0.1638(6) 0.6649(4) 0.0852(2) 0.071(2) Uiso 0.4429(13) 1 d . U P E 1
O10 O 0.0255(9) 0.7092(5) 0.1187(3) 0.083(3) Uiso 0.4429(13) 1 d . U P E 1
O11 O 0.1308(9) 0.6190(6) 0.1518(3) 0.083(3) Uiso 0.4429(13) 1 d . U P E 1
O12 O -0.0007(12) 0.6046(8) 0.1014(5) 0.102(4) Uiso 0.4429(13) 1 d . U P E 1
Re3' Re 0.04474(5) 0.62537(5) 0.14080(3) 0.1026(4) Uani 0.4728(17) 1 d D U P F 2
O9' O -0.0233(10) 0.5811(6) 0.1627(4) 0.128(4) Uiso 0.4728(17) 1 d D U P F 2
O10' O 0.1515(6) 0.6025(4) 0.1504(3) 0.061(2) Uiso 0.4728(17) 1 d D U P F 2
O11' O 0.0182(8) 0.6946(5) 0.1320(3) 0.084(3) Uiso 0.4728(17) 1 d D U P F 2
O12' O 0.0241(10) 0.6053(7) 0.0976(4) 0.091(4) Uiso 0.4728(17) 1 d D U P F 2
Re3A Re 0.0589(4) 0.6563(2) 0.1351(2) 0.101(2) Uani 0.0843(17) 1 d D U P G 3
O9A O 0.028(3) 0.6767(19) 0.1734(8) 0.078(8) Uiso 0.0843(17) 1 d D U P G 3
O11A O 0.073(4) 0.7108(16) 0.1077(11) 0.084(6) Uiso 0.0843(17) 1 d D U P G 3
O10A O 0.163(2) 0.619(2) 0.1424(14) 0.079(7) Uiso 0.0843(17) 1 d D U P G 3
O12A O -0.008(3) 0.6000(18) 0.1346(16) 0.102(6) Uiso 0.0843(17) 1 d D U P G 3
Re4 Re 0.72646(2) 0.91093(2) 0.09646(2) 0.06094(7) Uani 1 1 d . . . . .
O13 O 0.8138(3) 0.9459(2) 0.10844(12) 0.0838(13) Uani 1 1 d . . . . .
O14 O 0.6358(3) 0.92186(17) 0.12274(10) 0.0712(10) Uani 1 1 d . . . . .
O15 O 0.7594(3) 0.84178(17) 0.09885(12) 0.0818(12) Uani 1 1 d . . . . .
O16 O 0.6953(3) 0.93419(16) 0.05593(9) 0.0636(9) Uani 1 1 d . . . . .
S2A S 0.2192(4) 0.1517(2) 0.59736(17) 0.138(2) Uani 0.669(4) 1 d D U P H 1
S1A S 0.1599(3) 0.04784(16) 0.62093(8) 0.0912(9) Uani 0.669(4) 1 d D U P H 1
N1A N 0.1923(8) 0.1068(4) 0.6271(3) 0.122(3) Uiso 0.669(4) 1 d D U P H 1
O1A O 0.0827(7) 0.0458(5) 0.6383(3) 0.140(4) Uiso 0.669(4) 1 d D U P H 1
O3A O 0.1685(11) 0.1619(8) 0.5683(3) 0.210(6) Uiso 0.669(4) 1 d D U P H 1
O2A O 0.1527(7) 0.0271(4) 0.5896(2) 0.125(3) Uiso 0.669(4) 1 d D U P H 1
O4A O 0.2117(11) 0.2017(5) 0.6143(4) 0.182(5) Uiso 0.669(4) 1 d D U P H 1
C1A C 0.2572(7) 0.0048(5) 0.6396(3) 0.112(3) Uiso 0.669(4) 1 d D U P H 1
F1A F 0.3267(7) 0.0027(4) 0.6210(2) 0.134(3) Uiso 0.669(4) 1 d D U P H 1
F2A F 0.2872(9) 0.0147(5) 0.6698(3) 0.173(4) Uiso 0.669(4) 1 d D U P H 1
F3A F 0.2342(8) -0.0486(5) 0.6431(3) 0.165(4) Uiso 0.669(4) 1 d D U P H 1
F4A F 0.3729(10) 0.1007(6) 0.5795(4) 0.195(5) Uiso 0.669(4) 1 d D U P H 1
F5A F 0.3785(9) 0.1387(6) 0.6206(3) 0.198(5) Uiso 0.669(4) 1 d D U P H 1
F6A F 0.3753(8) 0.1857(5) 0.5733(3) 0.166(4) Uiso 0.669(4) 1 d D U P H 1
C2A C 0.3406(7) 0.1457(7) 0.5918(5) 0.168(4) Uiso 0.669(4) 1 d D U P H 1
S1H S 0.1130(7) 0.0587(3) 0.62500(18) 0.1040(19) Uani 0.331(4) 1 d D U P H 2
S2H S 0.2235(9) 0.1519(5) 0.5966(3) 0.171(3) Uani 0.331(4) 1 d D U P H 2
O3H O 0.1875(13) 0.2008(7) 0.5765(5) 0.124(5) Uiso 0.331(4) 1 d D U P H 2
N1H N 0.1576(14) 0.1014(7) 0.5953(4) 0.121(3) Uiso 0.331(4) 1 d D U P H 2
O2H O 0.1070(14) 0.0897(8) 0.6528(4) 0.130(5) Uiso 0.331(4) 1 d D U P H 2
O1H O 0.0316(12) 0.0447(10) 0.6123(6) 0.148(6) Uiso 0.331(4) 1 d D U P H 2
C1H C 0.2003(12) 0.0055(7) 0.6388(5) 0.117(3) Uiso 0.331(4) 1 d D U P H 2
O4H O 0.2496(19) 0.1505(12) 0.6304(5) 0.179(7) Uiso 0.331(4) 1 d D U P H 2
F3H F 0.2376(17) 0.0089(10) 0.6696(5) 0.167(7) Uiso 0.331(4) 1 d D U P H 2
F2H F 0.1575(16) -0.0396(9) 0.6490(6) 0.174(7) Uiso 0.331(4) 1 d D U P H 2
F1H F 0.2571(16) -0.0114(10) 0.6146(6) 0.183(7) Uiso 0.331(4) 1 d D U P H 2
F4H F 0.341(2) 0.0825(11) 0.5774(8) 0.230(10) Uiso 0.331(4) 1 d D U P H 2
F5H F 0.3701(18) 0.1641(13) 0.5544(8) 0.222(8) Uiso 0.331(4) 1 d D U P H 2
F6H F 0.269(2) 0.1290(13) 0.5364(6) 0.229(10) Uiso 0.331(4) 1 d D U P H 2
C2H C 0.3087(15) 0.1321(11) 0.5656(6) 0.170(5) Uiso 0.331(4) 1 d D U P H 2
S1B S 0.19176(11) 0.94820(6) 0.10195(4) 0.0652(3) Uani 0.95 1 d . U P I 1
S2B S 0.31340(12) 0.91327(8) 0.15209(5) 0.0628(4) Uani 0.95 1 d . U P I 1
F1B F 0.0735(4) 1.0271(2) 0.08507(11) 0.1021(14) Uani 0.95 1 d . U P I 1
F2B F 0.0425(3) 0.97855(18) 0.13144(10) 0.0817(10) Uani 0.95 1 d . U P I 1
F3B F 0.1442(3) 1.03575(18) 0.13046(11) 0.0913(12) Uani 0.95 1 d . U P I 1
F4B F 0.2257(3) 0.89658(17) 0.20950(11) 0.0938(13) Uani 0.95 1 d . U P I 1
F5B F 0.3619(4) 0.8667(3) 0.21008(12) 0.1189(18) Uani 0.95 1 d . U P I 1
F6B F 0.2680(4) 0.82343(17) 0.18829(12) 0.1039(15) Uani 0.95 1 d . U P I 1
O1B O 0.2619(3) 0.9778(2) 0.08434(12) 0.0820(13) Uani 0.95 1 d . U P I 1
O2B O 0.1418(4) 0.9141(2) 0.08386(16) 0.0993(17) Uani 0.95 1 d . U P I 1
O3B O 0.3404(4) 0.9649(2) 0.16008(14) 0.0914(16) Uani 0.95 1 d . U P I 1
O4B O 0.3774(4) 0.8794(2) 0.13603(13) 0.0941(16) Uani 0.95 1 d . U P I 1
N1B N 0.2192(5) 0.9143(3) 0.13614(19) 0.100(2) Uani 0.95 1 d . U P I 1
C1B C 0.1088(5) 1.0005(3) 0.11295(15) 0.0690(14) Uani 0.95 1 d . U P I 1
C2B C 0.2884(5) 0.8731(3) 0.19167(17) 0.0750(15) Uani 0.95 1 d . U P I 1
Re9 Re 0.3150(7) 0.9354(4) 0.1372(2) 0.107(3) Uani 0.05 1 d D . P J 2
O33 O 0.211(2) 0.965(2) 0.1405(14) 0.057(13) Uiso 0.05 1 d D U P J 2
O34 O 0.374(4) 0.979(2) 0.1096(15) 0.10(3) Uiso 0.05 1 d D U P J 2
O35 O 0.368(4) 0.929(3) 0.1753(9) 0.059(14) Uiso 0.05 1 d D U P J 2
O36 O 0.322(5) 0.8728(15) 0.1229(16) 0.077(18) Uiso 0.05 1 d D U P J 2
S1C S 0.3999(2) 0.73352(12) 0.28304(8) 0.0705(7) Uani 0.5 1 d D U P K 1
S2C S 0.5534(3) 0.68385(17) 0.31707(9) 0.0834(9) Uani 0.5 1 d D U P K 1
F1C F 0.3463(5) 0.6552(3) 0.25243(19) 0.0779(18) Uiso 0.5 1 d D U P K 1
F2C F 0.3279(6) 0.7345(4) 0.2260(2) 0.096(3) Uiso 0.5 1 d D U P K 1
F3C F 0.4589(6) 0.6956(4) 0.2279(2) 0.094(2) Uiso 0.5 1 d D U P K 1
F4C F 0.6070(9) 0.6281(5) 0.2699(3) 0.136(4) Uiso 0.5 1 d D U P K 1
F5C F 0.6123(10) 0.7139(6) 0.2563(4) 0.165(5) Uiso 0.5 1 d D U P K 1
F6C F 0.7077(9) 0.6644(7) 0.2938(4) 0.164(5) Uiso 0.5 1 d D U P K 1
O1C O 0.3093(6) 0.7407(4) 0.2950(2) 0.082(3) Uiso 0.5 1 d D U P K 1
O2C O 0.4478(6) 0.7820(3) 0.2741(2) 0.074(2) Uiso 0.5 1 d D U P K 1
O3C O 0.5720(10) 0.7366(5) 0.3253(4) 0.130(4) Uiso 0.5 1 d D U P K 1
O4C O 0.5596(9) 0.6355(4) 0.3400(3) 0.102(4) Uiso 0.5 1 d D U P K 1
N1C N 0.4511(6) 0.6821(4) 0.3051(3) 0.078(3) Uiso 0.5 1 d D U P K 1
C1C C 0.3848(9) 0.7025(5) 0.2440(2) 0.081(4) Uiso 0.5 1 d D U P K 1
C2C C 0.6213(9) 0.6718(6) 0.2794(3) 0.103(5) Uiso 0.5 1 d D U P K 1
S1G S 0.4813(5) 0.7354(2) 0.26737(16) 0.0740(15) Uani 0.25 1 d D U P L 2
S2G S 0.5649(9) 0.6451(6) 0.3089(3) 0.143(3) Uani 0.25 1 d D U P L 2
N1G N 0.5108(17) 0.7065(8) 0.3041(4) 0.115(4) Uiso 0.25 1 d D U P L 2
O1G O 0.4599(17) 0.7903(6) 0.2535(7) 0.124(7) Uiso 0.25 1 d D U P L 2
C1G C 0.3732(8) 0.7048(7) 0.2676(4) 0.062(4) Uiso 0.25 1 d D U P L 2
F1G F 0.3434(14) 0.7084(9) 0.2367(4) 0.105(6) Uiso 0.25 1 d D U P L 2
F2G F 0.3163(14) 0.7133(10) 0.2910(5) 0.120(7) Uiso 0.25 1 d D U P L 2
F3G F 0.3937(17) 0.6480(7) 0.2713(6) 0.141(7) Uiso 0.25 1 d D U P L 2
O2G O 0.5261(15) 0.7046(9) 0.2424(5) 0.112(6) Uiso 0.25 1 d D U P L 2
O4G O 0.588(3) 0.6439(15) 0.3436(5) 0.169(10) Uiso 0.25 1 d D U P L 2
F4G F 0.6372(11) 0.6642(7) 0.2520(4) 0.090(4) Uiso 0.25 1 d D U P L 2
O3G O 0.548(2) 0.5933(10) 0.2990(9) 0.181(9) Uiso 0.25 1 d D U P L 2
F6G F 0.687(2) 0.7083(12) 0.2908(8) 0.184(10) Uiso 0.25 1 d D U P L 2
F5G F 0.7293(19) 0.6224(15) 0.2946(9) 0.217(13) Uiso 0.25 1 d D U P L 2
C2G C 0.6653(13) 0.6584(12) 0.2831(5) 0.159(6) Uiso 0.25 1 d D U P L 2
S1E S 0.70638(15) 0.01309(8) 0.68039(6) 0.0587(5) Uani 0.65 1 d . U P M 1
S2E S 0.7244(3) 0.03765(12) 0.60825(9) 0.0710(7) Uani 0.65 1 d . U P M 1
F1E F 0.6180(5) 0.0406(3) 0.73206(16) 0.0914(16) Uani 0.65 1 d . U P M 1
F2E F 0.6866(5) 0.1065(3) 0.70688(18) 0.0906(18) Uani 0.65 1 d . U P M 1
F3E F 0.5641(5) 0.0821(3) 0.6837(2) 0.099(2) Uani 0.65 1 d . U P M 1
F4E F 0.5464(6) 0.0289(3) 0.6167(2) 0.116(2) Uani 0.65 1 d . U P M 1
F5E F 0.5777(6) 0.1092(3) 0.6034(3) 0.111(2) Uani 0.65 1 d . U P M 1
F6E F 0.5971(7) 0.0524(4) 0.5639(2) 0.134(3) Uani 0.65 1 d . U P M 1
O1E O 0.6472(4) -0.0289(2) 0.67606(17) 0.0698(15) Uani 0.65 1 d . U P M 1
O2E O 0.7808(5) 0.0008(3) 0.69995(18) 0.0717(17) Uani 0.65 1 d . U P M 1
O3E O 0.7371(7) -0.0190(3) 0.60249(19) 0.087(2) Uani 0.65 1 d . U P M 1
O4E O 0.7697(6) 0.0774(3) 0.58745(18) 0.0799(17) Uani 0.65 1 d . U P M 1
N1E N 0.7324(5) 0.0509(3) 0.64653(18) 0.0639(14) Uani 0.65 1 d . U P M 1
C1E C 0.6405(7) 0.0625(4) 0.7012(3) 0.0737(17) Uani 0.65 1 d . U P M 1
C2E C 0.6024(10) 0.0582(5) 0.5994(4) 0.097(2) Uani 0.65 1 d . U P M 1
S1K S 0.6989(5) 0.0162(3) 0.7036(2) 0.0501(14) Uiso 0.15 1 d D U P N 2
S2K S 0.7163(11) 0.0249(6) 0.6212(3) 0.092(3) Uiso 0.15 1 d D U P N 2
N1K N 0.6855(19) 0.0176(13) 0.6619(3) 0.075(3) Uiso 0.15 1 d D U P N 2
O4K O 0.7935(16) 0.0556(12) 0.6229(7) 0.086(5) Uiso 0.15 1 d D U P N 2
F2K F 0.5559(17) 0.0757(14) 0.7001(8) 0.102(6) Uiso 0.15 1 d D U P N 2
C2K C 0.6452(16) 0.0651(11) 0.5896(6) 0.093(3) Uiso 0.15 1 d D U P N 2
F5K F 0.612(2) 0.1126(12) 0.5982(9) 0.098(7) Uiso 0.15 1 d D U P N 2
F3K F 0.666(2) 0.1184(11) 0.6917(8) 0.105(6) Uiso 0.15 1 d D U P N 2
F1K F 0.657(2) 0.0737(13) 0.7442(6) 0.111(5) Uiso 0.15 1 d D U P N 2
C1K C 0.6361(17) 0.0787(7) 0.7129(6) 0.085(4) Uiso 0.15 1 d D U P N 2
O3K O 0.711(3) -0.0278(10) 0.6096(9) 0.094(7) Uiso 0.15 1 d D U P N 2
O2K O 0.7928(10) 0.0099(15) 0.7087(9) 0.076(6) Uiso 0.15 1 d D U P N 2
O1K O 0.6505(19) -0.0305(9) 0.7172(8) 0.097(5) Uiso 0.15 1 d D U P N 2
F4K F 0.575(2) 0.0407(16) 0.5801(10) 0.124(6) Uiso 0.15 1 d D U P N 2
F6K F 0.700(2) 0.0772(13) 0.5638(7) 0.112(5) Uiso 0.15 1 d D U P N 2
Re10 Re 0.7557(6) 0.0382(4) 0.5962(2) 0.092(3) Uani 0.05 1 d D . P O 3
O38 O 0.765(4) 0.0899(17) 0.5650(11) 0.047(13) Uiso 0.05 1 d D U P O 3
O39 O 0.835(3) 0.035(2) 0.6269(11) 0.048(12) Uiso 0.05 1 d D U P O 3
O40 O 0.651(3) 0.041(3) 0.6156(16) 0.066(13) Uiso 0.05 1 d D U P O 3
O37 O 0.764(5) -0.0245(18) 0.5799(17) 0.08(2) Uiso 0.05 1 d D U P O 3
S1F S 0.8290(3) 0.0996(2) 0.06611(11) 0.1049(13) Uani 0.5 1 d D U P P 1
S2F S 0.6724(4) 0.1632(2) 0.07623(15) 0.0606(9) Uani 0.5 1 d D U P P 1
O3F O 0.5979(7) 0.1549(6) 0.0546(3) 0.110(3) Uiso 0.5 1 d D U P P 1
O4F O 0.6609(6) 0.1460(3) 0.11048(18) 0.0678(19) Uiso 0.5 1 d D U P P 1
F1F F 0.9166(8) 0.1766(4) 0.0295(3) 0.120(3) Uiso 0.5 1 d D U P P 1
F2F F 0.9799(7) 0.0973(5) 0.0350(3) 0.128(3) Uiso 0.5 1 d D U P P 1
F3F F 0.8720(7) 0.1157(4) 0.0014(3) 0.117(3) Uiso 0.5 1 d D U P P 1
O1F O 0.8599(8) 0.1153(5) 0.0962(2) 0.100(3) Uiso 0.5 1 d D U P P 1
O2F O 0.8147(9) 0.0444(4) 0.0611(3) 0.114(3) Uiso 0.5 1 d D U P P 1
N1F N 0.7344(6) 0.1241(5) 0.0600(3) 0.095(3) Uiso 0.5 1 d D U P P 1
C1F C 0.9023(8) 0.1248(5) 0.0318(3) 0.088(4) Uiso 0.5 1 d D U P P 1
C2F C 0.7109(9) 0.2329(4) 0.0758(3) 0.084(2) Uiso 0.5 1 d D U P P 1
F6F F 0.7887(6) 0.2310(4) 0.0893(2) 0.099(2) Uiso 0.5 1 d D U P P 1
F4F F 0.7189(8) 0.2586(5) 0.0447(2) 0.136(3) Uiso 0.5 1 d D U P P 1
F5F F 0.6597(7) 0.2685(5) 0.0933(3) 0.133(3) Uiso 0.5 1 d D U P P 1
S1I S 0.7337(4) 0.2596(3) 0.08253(15) 0.0410(12) Uani 0.15 1 d D U P Q 2
S2I S 0.6652(10) 0.1531(6) 0.0787(4) 0.072(2) Uani 0.15 1 d D U P Q 2
O3I O 0.5956(12) 0.1820(8) 0.0583(5) 0.045(4) Uiso 0.15 1 d D U P Q 2
O4I O 0.6226(17) 0.1306(10) 0.1092(5) 0.068(5) Uiso 0.15 1 d D U P Q 2
O1I O 0.6972(16) 0.2606(9) 0.1162(4) 0.051(5) Uiso 0.15 1 d D U P Q 2
O2I O 0.8248(8) 0.2716(7) 0.0763(4) 0.038(3) Uiso 0.15 1 d D U P Q 2
N1I N 0.7367(16) 0.1941(5) 0.0880(8) 0.064(3) Uiso 0.15 1 d D U P Q 2
F1I F 0.5809(9) 0.3159(7) 0.0643(4) 0.048(4) Uiso 0.15 1 d D U P Q 2
F4I F 0.7330(12) 0.0573(6) 0.0735(4) 0.054(4) Uiso 0.15 1 d D U P Q 2
F2I F 0.6874(13) 0.3668(7) 0.0744(5) 0.063(5) Uiso 0.15 1 d D U P Q 2
F3I F 0.6884(13) 0.3311(8) 0.0288(4) 0.063(4) Uiso 0.15 1 d D U P Q 2
F5I F 0.7893(13) 0.1170(8) 0.0356(4) 0.061(4) Uiso 0.15 1 d D U P Q 2
C2I C 0.7555(13) 0.1055(7) 0.0670(5) 0.068(3) Uiso 0.15 1 d D U P Q 2
C1I C 0.6690(11) 0.3195(6) 0.0620(4) 0.048(4) Uiso 0.15 1 d D U P Q 2
F6I F 0.8218(13) 0.1151(9) 0.0875(5) 0.064(5) Uiso 0.15 1 d D U P Q 2
Re5 Re 0.73253(14) 0.20747(10) 0.09349(4) 0.0790(5) Uani 0.15 1 d D U P R 3
O20 O 0.784(2) 0.2537(11) 0.0649(7) 0.089(5) Uiso 0.15 1 d D U P R 3
O17 O 0.676(3) 0.1607(16) 0.0757(12) 0.058(5) Uiso 0.15 1 d D U P R 3
O18 O 0.8038(16) 0.1597(9) 0.1156(6) 0.071(5) Uiso 0.15 1 d D U P R 3
O19 O 0.6783(16) 0.2505(9) 0.1188(6) 0.054(5) Uiso 0.15 1 d D U P R 3
N1S N 0.666(3) 0.3892(15) 0.1750(10) 0.168(10) Uiso 0.303(12) 1 d D U P S 2
C1S C 0.654(3) 0.4369(16) 0.1653(12) 0.154(8) Uiso 0.303(12) 1 d D U P S 2
C2S C 0.706(3) 0.4879(16) 0.1547(12) 0.163(10) Uiso 0.303(12) 1 d D U P S 2
N1S' N 0.5816(10) 0.4433(6) 0.1642(4) 0.141(5) Uiso 0.697(12) 1 d D U P S 1
C1S' C 0.6238(11) 0.4733(7) 0.1756(4) 0.121(4) Uiso 0.697(12) 1 d D U P S 1
C2S' C 0.6900(10) 0.5050(6) 0.1875(4) 0.127(5) Uiso 0.697(12) 1 d D U P S 1
N2S N 0.9351(11) 0.5746(7) 0.3534(6) 0.136(6) Uiso 0.62(2) 1 d D U P T 1
C3S C 0.8672(12) 0.5601(8) 0.3656(6) 0.124(6) Uiso 0.62(2) 1 d D U P T 1
C4S C 0.7897(15) 0.5351(12) 0.3785(7) 0.171(10) Uiso 0.62(2) 1 d D U P T 1
H4S1 H 0.782720 0.501691 0.367773 0.257 Uiso 0.62(2) 1 calc R U P T 1
H4S2 H 0.737160 0.560866 0.373960 0.257 Uiso 0.62(2) 1 calc R U P T 1
H4S3 H 0.795518 0.525282 0.402830 0.257 Uiso 0.62(2) 1 calc R U P T 1
N2S' N 0.924(2) 0.5842(14) 0.3304(10) 0.164(12) Uiso 0.38(2) 1 d D U P T 2
C3S' C 0.857(2) 0.5758(14) 0.3442(11) 0.133(11) Uiso 0.38(2) 1 d D U P T 2
C4S' C 0.777(2) 0.5517(19) 0.3543(13) 0.178(16) Uiso 0.38(2) 1 d D U P T 2
H4S4 H 0.770216 0.519591 0.342255 0.267 Uiso 0.38(2) 1 calc R U P T 2
H4S5 H 0.725748 0.578695 0.349146 0.267 Uiso 0.38(2) 1 calc R U P T 2
H4S6 H 0.777766 0.540067 0.378510 0.267 Uiso 0.38(2) 1 calc R U P T 2
O1S O 0.5165(4) 0.1757(3) 0.31349(14) 0.1038(16) Uani 1 1 d . U . . .
C50S C 0.5494(6) 0.2480(4) 0.27326(19) 0.105(2) Uani 1 1 d . U . . .
H50A H 0.592700 0.256624 0.289565 0.158 Uiso 1 1 calc R U . . .
H50B H 0.523022 0.282385 0.261280 0.158 Uiso 1 1 calc R U . . .
H50C H 0.579848 0.225630 0.257155 0.158 Uiso 1 1 calc R U . . .
C51S C 0.4799(6) 0.2179(4) 0.2906(2) 0.102(2) Uani 1 1 d . U . . .
H51A H 0.439712 0.243244 0.302490 0.122 Uiso 1 1 calc R U . . .
H51B H 0.443843 0.202150 0.274067 0.122 Uiso 1 1 calc R U . . .
C52S C 0.4496(8) 0.1442(5) 0.3345(3) 0.136(3) Uani 1 1 d . U . . .
H52A H 0.410329 0.169895 0.346503 0.163 Uiso 1 1 calc R U . . .
H52B H 0.411826 0.125680 0.319911 0.163 Uiso 1 1 calc R U . . .
C53S C 0.4965(12) 0.1027(5) 0.3590(3) 0.180(6) Uani 1 1 d . U . . .
H53A H 0.560727 0.107970 0.358174 0.270 Uiso 1 1 calc R U . . .
H53B H 0.486635 0.065614 0.353489 0.270 Uiso 1 1 calc R U . . .
H53C H 0.473086 0.106862 0.381643 0.270 Uiso 1 1 calc R U . . .
O2S O 0.6318(3) 0.1177(2) 0.22533(14) 0.0913(13) Uani 1 1 d . U . . .
C54S C 0.7162(7) 0.1817(3) 0.1900(2) 0.104(3) Uani 1 1 d . U . . .
H54A H 0.723269 0.208931 0.205683 0.156 Uiso 1 1 calc R U . . .
H54B H 0.720678 0.199390 0.166912 0.156 Uiso 1 1 calc R U . . .
H54C H 0.763354 0.151838 0.193859 0.156 Uiso 1 1 calc R U . . .
C55S C 0.6279(6) 0.1589(3) 0.19549(19) 0.097(2) Uani 1 1 d . U . . .
H55A H 0.611681 0.141434 0.175586 0.116 Uiso 1 1 calc R U . . .
H55B H 0.581788 0.188837 0.198829 0.116 Uiso 1 1 calc R U . . .
C56S C 0.5499(6) 0.0956(4) 0.2355(3) 0.107(2) Uani 1 1 d . U . . .
H56A H 0.527460 0.076231 0.217391 0.129 Uiso 1 1 calc R U . . .
H56B H 0.505095 0.125971 0.239559 0.129 Uiso 1 1 calc R U . . .
C57S C 0.5601(6) 0.0573(4) 0.2661(3) 0.115(3) Uani 1 1 d . U . . .
H57A H 0.608238 0.029037 0.262809 0.172 Uiso 1 1 calc R U . . .
H57B H 0.503988 0.039596 0.271189 0.172 Uiso 1 1 calc R U . . .
H57C H 0.574967 0.077339 0.284763 0.172 Uiso 1 1 calc R U . . .
Re8 Re 0.9312(2) 0.71300(15) 0.31248(10) 0.0795(7) Uani 0.1 1 d D . P U 1
O30 O 1.033(3) 0.720(3) 0.3282(18) 0.101(17) Uiso 0.1 1 d D U P U 1
O29 O 0.908(3) 0.7577(14) 0.2774(7) 0.060(10) Uiso 0.1 1 d D U P U 1
O32 O 0.919(5) 0.6468(11) 0.3070(16) 0.17(3) Uiso 0.1 1 d D U P U 1
O31 O 0.855(4) 0.734(3) 0.3420(12) 0.13(2) Uiso 0.1 1 d D U P U 1
N3S N 0.7972(15) 0.7881(9) 0.2282(6) 0.152(7) Uiso 0.5 1 d D U P V 1
C5S C 0.822(2) 0.7431(11) 0.2367(8) 0.168(8) Uiso 0.5 1 d D U P V 1
C6S C 0.850(2) 0.6847(10) 0.2374(9) 0.212(12) Uiso 0.5 1 d D U P V 1
H6S1 H 0.809421 0.666976 0.223663 0.317 Uiso 0.5 1 d R U P V 1
H6S2 H 0.847122 0.667547 0.260674 0.317 Uiso 0.5 1 d R U P V 1
H6S3 H 0.910987 0.680305 0.228676 0.317 Uiso 0.5 1 d R U P V 1
O1W O 0.9540(10) 0.7226(6) 0.3258(4) 0.099(4) Uiso 0.5 1 d . U P W 2
O2W O 1.0442(10) 0.7182(8) 0.3291(4) 0.098(4) Uiso 0.5 1 d . U P W 2
N3A N 0.885(3) 0.7522(17) 0.2709(8) 0.129(11) Uiso 0.25 1 d D U P X 3
C5A C 0.899(3) 0.7289(15) 0.2985(8) 0.099(8) Uiso 0.25 1 d D U P X 3
C6A C 0.882(3) 0.7281(18) 0.3348(8) 0.106(9) Uiso 0.25 1 d D U P X 3
H6A1 H 0.842435 0.760232 0.339031 0.160 Uiso 0.25 1 calc R U P X 3
H6A2 H 0.938877 0.729113 0.346305 0.160 Uiso 0.25 1 calc R U P X 3
H6A3 H 0.853565 0.694298 0.343279 0.160 Uiso 0.25 1 calc R U P X 3
S1J S 0.2020(6) 0.3293(4) 0.4876(2) 0.106(2) Uani 0.25 1 d D U P Y 4
O3J O 0.007(3) 0.3236(8) 0.4960(10) 0.159(10) Uiso 0.25 1 d D U P Y 4
S2J S 0.0265(8) 0.3795(5) 0.4955(3) 0.133(3) Uani 0.25 1 d D U P Y 4
O1J O 0.2884(10) 0.3495(9) 0.4823(6) 0.108(6) Uiso 0.25 1 d D U P Y 4
C1J C 0.2224(16) 0.2779(8) 0.5239(4) 0.123(5) Uiso 0.25 1 d D U P Y 4
N1J N 0.1358(10) 0.3785(8) 0.4998(7) 0.124(4) Uiso 0.25 1 d D U P Y 4
F3J F 0.2722(14) 0.2350(8) 0.5152(5) 0.122(6) Uiso 0.25 1 d D U P Y 4
O2J O 0.1648(17) 0.2965(9) 0.4643(5) 0.124(7) Uiso 0.25 1 d D U P Y 4
F1J F 0.256(2) 0.3035(12) 0.5480(6) 0.175(10) Uiso 0.25 1 d D U P Y 4
F2J F 0.1425(16) 0.2570(11) 0.5306(7) 0.167(9) Uiso 0.25 1 d D U P Y 4
O4J O -0.0114(17) 0.4131(10) 0.5200(6) 0.134(7) Uiso 0.25 1 d D U P Y 4
F6J F 0.0469(19) 0.4014(12) 0.4328(6) 0.175(10) Uiso 0.25 1 d D U P Y 4
F5J F -0.0842(13) 0.4302(9) 0.4477(5) 0.124(6) Uiso 0.25 1 d D U P Y 4
C2J C -0.0010(16) 0.4232(9) 0.4565(5) 0.141(6) Uiso 0.25 1 d D U P Y 4
F4J F 0.0333(17) 0.4719(9) 0.4592(6) 0.146(8) Uiso 0.25 1 d D U P Y 4
N4S N -0.0204(9) 0.3255(5) 0.4934(3) 0.111(4) Uiso 0.75 1 d D U P Z 1
C7S C 0.0063(11) 0.3615(6) 0.4764(4) 0.126(4) Uiso 0.75 1 d D U P Z 1
C8S C 0.0387(16) 0.4118(8) 0.4589(6) 0.199(9) Uiso 0.75 1 d D U P Z 1
H8S1 H 0.020714 0.442819 0.471533 0.298 Uiso 0.75 1 d R U P Z 1
H8S2 H 0.013243 0.418604 0.436374 0.298 Uiso 0.75 1 d R U P Z 1
H8S3 H 0.104151 0.407855 0.457145 0.298 Uiso 0.75 1 d R U P Z 1
Re7 Re 0.25040(18) 0.15713(11) 0.43291(6) 0.0879(6) Uani 0.15 1 d D . P A 1
O25 O 0.3256(18) 0.1826(13) 0.4041(7) 0.089(9) Uiso 0.15 1 d D U P A 1
O26 O 0.290(3) 0.1606(19) 0.4728(6) 0.149(14) Uiso 0.15 1 d D U P A 1
O27 O 0.247(2) 0.0882(8) 0.4285(9) 0.115(12) Uiso 0.15 1 d D U P A 1
O28 O 0.1447(13) 0.1801(14) 0.4306(9) 0.098(10) Uiso 0.15 1 d D U P A 1
Re7' Re 0.23920(18) 0.19438(12) 0.44527(7) 0.0968(6) Uani 0.15 1 d D . P B 2
O26' O 0.231(3) 0.1346(10) 0.4714(8) 0.114(11) Uiso 0.15 1 d D U P B 2
O25' O 0.250(3) 0.2463(14) 0.4698(10) 0.156(18) Uiso 0.15 1 d D U P B 2
O27' O 0.3349(18) 0.1903(16) 0.4203(9) 0.110(11) Uiso 0.15 1 d D U P B 2
O28' O 0.1553(18) 0.2064(16) 0.4181(8) 0.106(10) Uiso 0.15 1 d D U P B 2
C65S C 0.4950(12) 0.1000(8) 0.4904(5) 0.110(5) Uiso 0.5 1 d D U P C 3
H65A H 0.550882 0.118637 0.487550 0.165 Uiso 0.5 1 calc R U P C 3
H65B H 0.508305 0.061161 0.498831 0.165 Uiso 0.5 1 calc R U P C 3
H65C H 0.456024 0.117701 0.506588 0.165 Uiso 0.5 1 calc R U P C 3
C62S C 0.3190(16) 0.1446(10) 0.4292(5) 0.130(7) Uiso 0.5 1 d D U P C 3
H62A H 0.306226 0.108020 0.422905 0.156 Uiso 0.5 1 calc R U P C 3
H62B H 0.357357 0.162107 0.411252 0.156 Uiso 0.5 1 calc R U P C 3
O4S O 0.3685(12) 0.1364(8) 0.4597(5) 0.166(6) Uiso 0.5 1 d D U P C 3
C64S C 0.4502(17) 0.1040(13) 0.4584(6) 0.186(11) Uiso 0.5 1 d D U P C 3
H64A H 0.489101 0.120862 0.440413 0.223 Uiso 0.5 1 calc R U P C 3
H64B H 0.438491 0.066605 0.453148 0.223 Uiso 0.5 1 calc R U P C 3
C63S C 0.231(3) 0.179(2) 0.4301(14) 0.32(3) Uiso 0.5 1 d D U P C 3
H63A H 0.205479 0.162217 0.451034 0.477 Uiso 0.5 1 d R U P C 3
H63B H 0.194943 0.172629 0.411123 0.477 Uiso 0.5 1 d R U P C 3
H63C H 0.231981 0.219242 0.430958 0.477 Uiso 0.5 1 d R U P C 3
 
 
_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 N2 2.033(5) . ?
Co1 N17 2.052(5) . ?
Co1 N3 2.180(4) . ?
Co1 N18 2.199(4) . ?
Co1 N16 2.206(5) . ?
Co1 N1 2.238(4) . ?
Co2 N5 2.031(5) . ?
Co2 N29 2.032(5) . ?
Co2 N30 2.158(4) . ?
Co2 N4 2.180(5) . ?
Co2 N28 2.201(5) . ?
Co2 N6 2.245(5) . ?
Co3 N26 2.041(4) . ?
Co3 N8 2.048(4) . ?
Co3 N9 2.174(4) . ?
Co3 N7 2.202(4) . ?
Co3 N27 2.206(4) . ?
Co3 N25 2.210(4) . ?
Co4 N11 2.043(4) . ?
Co4 N23 2.044(5) . ?
Co4 N12 2.177(4) . ?
Co4 N22 2.195(5) . ?
Co4 N10 2.241(4) . ?
Co4 N24 2.244(4) . ?
Co5 N14 2.009(6) . ?
Co5 N20 2.023(5) . ?
Co5 N21 2.169(5) . ?
Co5 N15 2.205(5) . ?
Co5 N19 2.223(5) . ?
Co5 N13 2.236(5) . ?
S1 C201 1.759(5) . ?
S1 C17 1.784(5) . ?
S2 C204 1.760(5) . ?
S2 C37 1.787(5) . ?
S3 C207 1.775(5) . ?
S3 C57 1.778(5) . ?
S4 C77 1.774(5) . ?
S4 C210 1.788(5) . ?
S5 C213 1.765(5) . ?
S5 C97 1.777(6) . ?
N1 C1 1.317(7) . ?
N1 C5 1.374(7) . ?
N2 C12 1.319(6) . ?
N2 C6 1.360(6) . ?
N3 C13 1.269(7) . ?
N3 C14 1.423(6) . ?
N4 C21 1.321(9) . ?
N4 C25 1.375(8) . ?
N5 C32 1.311(8) . ?
N5 C26 1.358(7) . ?
N6 C33 1.280(7) . ?
N6 C34 1.430(7) . ?
N7 C41 1.332(6) . ?
N7 C45 1.360(6) . ?
N8 C52 1.334(6) . ?
N8 C46 1.339(6) . ?
N9 C53 1.282(6) . ?
N9 C54 1.426(6) . ?
N10 C61 1.313(6) . ?
N10 C65 1.361(6) . ?
N11 C72 1.339(6) . ?
N11 C66 1.341(6) . ?
N12 C73 1.253(7) . ?
N12 C74 1.435(6) . ?
N13 C81 1.293(8) . ?
N13 C85 1.380(8) . ?
N14 C92 1.332(9) . ?
N14 C86 1.347(8) . ?
N15 C93 1.259(8) . ?
N15 C94 1.399(7) . ?
C1 C2 1.408(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.353(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(7) . ?
C4 C9 1.463(9) . ?
C5 C6 1.428(7) . ?
C6 C7 1.378(8) . ?
C7 C10 1.444(9) . ?
C7 C8 1.442(7) . ?
C8 C9 1.334(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.393(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.470(7) . ?
C13 H13 0.9500 . ?
C14 C19 1.382(7) . ?
C14 C15 1.409(6) . ?
C15 C16 1.386(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(6) . ?
C18 C19 1.396(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.432(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(8) . ?
C24 C29 1.437(11) . ?
C25 C26 1.418(9) . ?
C26 C27 1.392(8) . ?
C27 C30 1.373(10) . ?
C27 C28 1.473(9) . ?
C28 C29 1.320(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.468(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(7) . ?
C34 C39 1.387(7) . ?
C35 C36 1.391(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(7) . ?
C38 C39 1.364(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.428(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.350(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(7) . ?
C44 C49 1.461(8) . ?
C45 C46 1.435(6) . ?
C46 C47 1.405(7) . ?
C47 C50 1.418(7) . ?
C47 C48 1.456(7) . ?
C48 C49 1.376(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.405(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.481(7) . ?
C53 H53 0.9500 . ?
C54 C59 1.391(6) . ?
C54 C55 1.400(7) . ?
C55 C56 1.380(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.417(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(7) . ?
C58 C59 1.402(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.411(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.360(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.426(6) . ?
C64 C69 1.449(8) . ?
C65 C66 1.445(6) . ?
C66 C67 1.396(7) . ?
C67 C70 1.418(7) . ?
C67 C68 1.437(7) . ?
C68 C69 1.348(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.384(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.471(6) . ?
C73 H73 0.9500 . ?
C74 C79 1.382(7) . ?
C74 C75 1.404(6) . ?
C75 C76 1.370(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.410(6) . ?
C78 C79 1.387(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C81 C82 1.416(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.343(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.418(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.425(9) . ?
C84 C89 1.452(12) . ?
C85 C86 1.452(10) . ?
C86 C87 1.402(10) . ?
C87 C90 1.400(12) . ?
C87 C88 1.436(11) . ?
C88 C89 1.373(14) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.356(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.417(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.487(10) . ?
C93 H93 0.9500 . ?
C94 C99 1.372(9) . ?
C94 C95 1.429(8) . ?
C95 C96 1.385(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.370(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.402(8) . ?
C98 C99 1.370(8) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
S6 C117 1.763(5) . ?
S6 C221 1.771(5) . ?
S7 C224 1.755(5) . ?
S7 C137 1.775(5) . ?
S8 C227 1.774(5) . ?
S8 C157 1.797(5) . ?
S9 C230 1.775(5) . ?
S9 C177 1.776(5) . ?
S10 C197 1.778(6) . ?
S10 C233 1.785(5) . ?
N16 C101 1.317(8) . ?
N16 C105 1.360(7) . ?
N17 C112 1.308(8) . ?
N17 C106 1.362(7) . ?
N18 C113 1.287(7) . ?
N18 C114 1.423(6) . ?
N19 C121 1.313(8) . ?
N19 C125 1.357(7) . ?
N20 C126 1.345(7) . ?
N20 C132 1.348(7) . ?
N21 C133 1.298(7) . ?
N21 C134 1.422(6) . ?
N22 C141 1.324(8) . ?
N22 C145 1.364(8) . ?
N23 C152 1.342(8) . ?
N23 C146 1.349(7) . ?
N24 C153 1.253(7) . ?
N24 C154 1.431(6) . ?
N25 C161 1.327(7) . ?
N25 C165 1.352(7) . ?
N26 C172 1.310(6) . ?
N26 C166 1.347(6) . ?
N27 C173 1.282(6) . ?
N27 C174 1.437(6) . ?
N28 C181 1.317(7) . ?
N28 C185 1.356(7) . ?
N29 C186 1.332(6) . ?
N29 C192 1.332(6) . ?
N30 C193 1.297(7) . ?
N30 C194 1.413(6) . ?
C101 C102 1.395(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.343(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.415(8) . ?
C104 C109 1.475(10) . ?
C105 C106 1.427(8) . ?
C106 C107 1.382(9) . ?
C107 C110 1.431(11) . ?
C107 C108 1.440(9) . ?
C108 C109 1.338(10) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.424(10) . ?
C110 H110 0.9500 . ?
C111 C112 1.427(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.460(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(8) . ?
C114 C119 1.392(7) . ?
C115 C116 1.375(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.398(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.386(7) . ?
C118 C119 1.407(7) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C121 C122 1.434(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.344(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.410(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.418(8) . ?
C124 C129 1.428(9) . ?
C125 C126 1.432(7) . ?
C126 C127 1.389(8) . ?
C127 C130 1.401(8) . ?
C127 C128 1.471(8) . ?
C128 C129 1.325(9) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 C131 1.406(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.404(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.448(7) . ?
C133 H133 0.9500 . ?
C134 C139 1.375(7) . ?
C134 C135 1.396(8) . ?
C135 C136 1.384(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.379(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.359(7) . ?
C138 C139 1.391(7) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C141 C142 1.437(9) . ?
C141 H141 0.9500 . ?
C142 C143 1.393(12) . ?
C142 H142 0.9500 . ?
C143 C144 1.407(11) . ?
C143 H143 0.9500 . ?
C144 C145 1.402(8) . ?
C144 C149 1.461(11) . ?
C145 C146 1.434(9) . ?
C146 C147 1.396(9) . ?
C147 C150 1.407(11) . ?
C147 C148 1.426(9) . ?
C148 C149 1.356(12) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C151 1.381(10) . ?
C150 H150 0.9500 . ?
C151 C152 1.400(8) . ?
C151 H151 0.9500 . ?
C152 C153 1.477(8) . ?
C153 H153 0.9500 . ?
C154 C159 1.396(7) . ?
C154 C155 1.397(7) . ?
C155 C156 1.380(7) . ?
C155 H155 0.9500 . ?
C156 C157 1.381(8) . ?
C156 H156 0.9500 . ?
C157 C158 1.379(7) . ?
C158 C159 1.410(6) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
C161 C162 1.417(9) . ?
C161 H161 0.9500 . ?
C162 C163 1.341(10) . ?
C162 H162 0.9500 . ?
C163 C164 1.412(9) . ?
C163 H163 0.9500 . ?
C164 C165 1.423(7) . ?
C164 C169 1.433(9) . ?
C165 C166 1.438(7) . ?
C166 C167 1.420(7) . ?
C167 C170 1.390(8) . ?
C167 C168 1.452(8) . ?
C168 C169 1.354(9) . ?
C168 H168 0.9500 . ?
C169 H169 0.9500 . ?
C170 C171 1.385(8) . ?
C170 H170 0.9500 . ?
C171 C172 1.403(7) . ?
C171 H171 0.9500 . ?
C172 C173 1.474(7) . ?
C173 H173 0.9500 . ?
C174 C175 1.385(6) . ?
C174 C179 1.388(7) . ?
C175 C176 1.391(7) . ?
C175 H175 0.9500 . ?
C176 C177 1.405(7) . ?
C176 H176 0.9500 . ?
C177 C178 1.409(7) . ?
C178 C179 1.379(7) . ?
C178 H178 0.9500 . ?
C179 H179 0.9500 . ?
C181 C182 1.426(10) . ?
C181 H181 0.9500 . ?
C182 C183 1.328(10) . ?
C182 H182 0.9500 . ?
C183 C184 1.412(9) . ?
C183 H183 0.9500 . ?
C184 C189 1.427(9) . ?
C184 C185 1.429(8) . ?
C185 C186 1.450(7) . ?
C186 C187 1.392(8) . ?
C187 C190 1.400(8) . ?
C187 C188 1.445(9) . ?
C188 C189 1.351(9) . ?
C188 H188 0.9500 . ?
C189 H189 0.9500 . ?
C190 C191 1.376(9) . ?
C190 H190 0.9500 . ?
C191 C192 1.395(8) . ?
C191 H191 0.9500 . ?
C192 C193 1.466(8) . ?
C193 H193 0.9500 . ?
C194 C195 1.384(8) . ?
C194 C199 1.404(7) . ?
C195 C196 1.373(8) . ?
C195 H195 0.9500 . ?
C196 C197 1.389(7) . ?
C196 H196 0.9500 . ?
C197 C198 1.384(7) . ?
C198 C199 1.378(7) . ?
C198 H198 0.9500 . ?
C199 H199 0.9500 . ?
C201 C215 1.392(6) . ?
C201 C202 1.469(7) . ?
C202 C216 1.375(6) . ?
C202 C203 1.446(7) . ?
C203 C204 1.396(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.468(6) . ?
C205 C217 1.391(6) . ?
C205 C206 1.443(7) . ?
C206 C207 1.385(6) . ?
C206 H206 0.9500 . ?
C207 C208 1.451(6) . ?
C208 C218 1.388(7) . ?
C208 C209 1.437(6) . ?
C209 C210 1.392(7) . ?
C209 H209 0.9500 . ?
C210 C211 1.445(7) . ?
C211 C219 1.374(6) . ?
C211 C212 1.450(7) . ?
C212 C213 1.400(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.457(6) . ?
C214 C220 1.387(7) . ?
C214 C215 1.447(6) . ?
C215 H215 0.9500 . ?
C216 C217 1.427(7) . ?
C216 C220 1.427(6) . ?
C217 C218 1.409(6) . ?
C218 C219 1.420(7) . ?
C219 C220 1.409(6) . ?
C221 C235 1.389(7) . ?
C221 C222 1.456(7) . ?
C222 C236 1.379(6) . ?
C222 C223 1.452(7) . ?
C223 C224 1.390(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.478(6) . ?
C225 C237 1.373(7) . ?
C225 C226 1.442(7) . ?
C226 C227 1.398(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.456(7) . ?
C228 C238 1.358(7) . ?
C228 C229 1.438(6) . ?
C229 C230 1.402(7) . ?
C229 H229 0.9500 . ?
C230 C231 1.451(7) . ?
C231 C239 1.388(6) . ?
C231 C232 1.440(7) . ?
C232 C233 1.377(7) . ?
C232 H232 0.9500 . ?
C233 C234 1.466(6) . ?
C234 C240 1.386(7) . ?
C234 C235 1.446(7) . ?
C235 H235 0.9500 . ?
C236 C237 1.409(7) . ?
C236 C240 1.434(6) . ?
C237 C238 1.436(6) . ?
C238 C239 1.422(7) . ?
C239 C240 1.409(6) . ?
C241 C242 1.391(19) . ?
C241 C255 1.455(19) . ?
C241 H24A 0.9500 . ?
C242 C243 1.491(18) . ?
C242 H242 0.9500 . ?
C243 C244 1.362(17) . ?
C243 C257 1.401(15) . ?
C244 C245 1.333(18) . ?
C244 H244 0.9500 . ?
C245 C246 1.479(18) . ?
C245 H245 0.9500 . ?
C246 C247 1.362(17) . ?
C246 C258 1.427(16) . ?
C247 C248 1.366(19) . ?
C247 H247 0.9500 . ?
C248 C249 1.457(17) . ?
C248 H248 0.9500 . ?
C249 C259 1.399(16) . ?
C249 C250 1.434(18) . ?
C250 C251 1.349(18) . ?
C250 H250 0.9500 . ?
C251 C252 1.474(17) . ?
C251 H251 0.9500 . ?
C252 C260 1.332(15) . ?
C252 C253 1.448(18) . ?
C253 C254 1.37(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.455(19) . ?
C254 H254 0.9500 . ?
C255 C256 1.378(16) . ?
C256 C260 1.370(15) . ?
C256 C257 1.457(15) . ?
C257 C258 1.355(15) . ?
C258 C259 1.416(15) . ?
C259 C260 1.433(15) . ?
Re1 O2 1.707(8) . ?
Re1 O3 1.715(9) . ?
Re1 O1 1.735(8) . ?
Re1 O4 1.765(9) . ?
Re1' O4' 1.686(16) . ?
Re1' O1' 1.683(17) . ?
Re1' O2' 1.735(15) . ?
Re1' O3' 1.754(17) . ?
Re2 O5 1.627(14) . ?
Re2 O7 1.691(12) . ?
Re2 O6 1.727(11) . ?
Re2 O8 1.785(14) . ?
Re2' O5' 1.685(19) . ?
Re2' O6' 1.700(19) . ?
Re2' O7' 1.718(19) . ?
Re2' O8' 1.75(2) . ?
Re3 O11 1.700(14) . ?
Re3 O10 1.722(12) . ?
Re3 O9 1.727(9) . ?
Re3 O12 1.813(18) . ?
Re3' O10' 1.693(10) . ?
Re3' O9' 1.699(14) . ?
Re3' O11' 1.711(12) . ?
Re3' O12' 1.893(14) . ?
Re3A O11A 1.65(2) . ?
Re3A O9A 1.71(2) . ?
Re3A O12A 1.76(3) . ?
Re3A O10A 1.77(3) . ?
Re4 O16 1.721(4) . ?
Re4 O13 1.720(4) . ?
Re4 O15 1.721(4) . ?
Re4 O14 1.727(4) . ?
S2A O3A 1.391(10) . ?
S2A O4A 1.463(10) . ?
S2A N1A 1.592(9) . ?
S2A C2A 1.826(9) . ?
S1A O1A 1.338(9) . ?
S1A O2A 1.416(8) . ?
S1A N1A 1.603(9) . ?
S1A C1A 1.854(8) . ?
C1A F1A 1.268(12) . ?
C1A F2A 1.355(13) . ?
C1A F3A 1.368(13) . ?
F4A C2A 1.314(15) . ?
F5A C2A 1.282(15) . ?
F6A C2A 1.295(14) . ?
S1H O1H 1.411(11) . ?
S1H O2H 1.415(11) . ?
S1H N1H 1.653(11) . ?
S1H C1H 1.827(9) . ?
S2H O4H 1.415(12) . ?
S2H O3H 1.442(11) . ?
S2H N1H 1.642(12) . ?
S2H C2H 1.844(10) . ?
C1H F2H 1.334(17) . ?
C1H F1H 1.359(17) . ?
C1H F3H 1.379(17) . ?
F4H C2H 1.312(18) . ?
F5H C2H 1.291(17) . ?
F6H C2H 1.333(18) . ?
S1B O2B 1.426(5) . ?
S1B O1B 1.446(5) . ?
S1B N1B 1.565(7) . ?
S1B C1B 1.805(7) . ?
S2B O4B 1.416(5) . ?
S2B O3B 1.426(5) . ?
S2B N1B 1.559(7) . ?
S2B C2B 1.815(7) . ?
F1B C1B 1.327(8) . ?
F2B C1B 1.335(7) . ?
F3B C1B 1.319(7) . ?
F4B C2B 1.310(8) . ?
F5B C2B 1.328(9) . ?
F6B C2B 1.297(8) . ?
Re9 O33 1.673(19) . ?
Re9 O36 1.692(19) . ?
Re9 O35 1.719(19) . ?
Re9 O34 1.732(19) . ?
S1C O1C 1.435(8) . ?
S1C O2C 1.437(8) . ?
S1C N1C 1.608(8) . ?
S1C C1C 1.843(8) . ?
S2C O4C 1.410(9) . ?
S2C O3C 1.417(10) . ?
S2C N1C 1.620(8) . ?
S2C C2C 1.844(9) . ?
F1C C1C 1.336(12) . ?
F2C C1C 1.288(14) . ?
F3C C1C 1.283(12) . ?
F4C C2C 1.210(13) . ?
F5C C2C 1.304(14) . ?
F6C C2C 1.419(15) . ?
S1G O1G 1.411(11) . ?
S1G O2G 1.448(11) . ?
S1G N1G 1.614(11) . ?
S1G C1G 1.832(9) . ?
S2G O3G 1.412(12) . ?
S2G O4G 1.439(12) . ?
S2G N1G 1.649(12) . ?
S2G C2G 1.834(10) . ?
C1G F2G 1.282(16) . ?
C1G F1G 1.315(16) . ?
C1G F3G 1.393(16) . ?
F4G C2G 1.314(18) . ?
F6G C2G 1.359(18) . ?
F5G C2G 1.306(18) . ?
S1E O2E 1.372(8) . ?
S1E O1E 1.433(6) . ?
S1E N1E 1.609(7) . ?
S1E C1E 1.779(9) . ?
S2E O4E 1.410(8) . ?
S2E O3E 1.432(8) . ?
S2E N1E 1.613(8) . ?
S2E C2E 1.890(16) . ?
F1E C1E 1.338(12) . ?
F2E C1E 1.362(11) . ?
F3E C1E 1.381(13) . ?
F4E C2E 1.283(15) . ?
F5E C2E 1.303(15) . ?
F6E C2E 1.453(16) . ?
S1K O2K 1.421(12) . ?
S1K O1K 1.444(12) . ?
S1K N1K 1.683(11) . ?
S1K C1K 1.811(10) . ?
S2K O3K 1.428(12) . ?
S2K O4K 1.430(12) . ?
S2K N1K 1.681(11) . ?
S2K C2K 1.822(10) . ?
F2K C1K 1.326(18) . ?
C2K F5K 1.313(18) . ?
C2K F4K 1.326(18) . ?
C2K F6K 1.332(18) . ?
F3K C1K 1.315(18) . ?
F1K C1K 1.288(17) . ?
Re10 O38 1.68(3) . ?
Re10 O39 1.72(3) . ?
Re10 O37 1.73(3) . ?
Re10 O40 1.74(3) . ?
S1F O1F 1.404(9) . ?
S1F O2F 1.421(9) . ?
S1F N1F 1.511(9) . ?
S1F C1F 1.823(8) . ?
S2F O4F 1.400(8) . ?
S2F O3F 1.468(9) . ?
S2F N1F 1.482(9) . ?
S2F C2F 1.838(8) . ?
F1F C1F 1.294(13) . ?
F2F C1F 1.302(13) . ?
F3F C1F 1.353(13) . ?
C2F F6F 1.290(13) . ?
C2F F4F 1.337(13) . ?
C2F F5F 1.365(12) . ?
S1I O2I 1.429(11) . ?
S1I O1I 1.450(11) . ?
S1I N1I 1.591(11) . ?
S1I C1I 1.820(9) . ?
S2I O3I 1.433(12) . ?
S2I O4I 1.439(12) . ?
S2I N1I 1.597(12) . ?
S2I C2I 1.811(10) . ?
F1I C1I 1.330(16) . ?
F4I C2I 1.248(17) . ?
F2I C1I 1.358(17) . ?
F3I C1I 1.362(16) . ?
F5I C2I 1.355(17) . ?
C2I F6I 1.351(18) . ?
Re5 O19 1.700(15) . ?
Re5 O17 1.702(18) . ?
Re5 O18 1.707(16) . ?
Re5 O20 1.724(17) . ?
N1S C1S 1.188(19) . ?
C1S C2S 1.528(19) . ?
N1S' C1S' 1.141(13) . ?
C1S' C2S' 1.426(13) . ?
N2S C3S 1.181(12) . ?
C3S C4S 1.413(13) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N2S' C3S' 1.17(2) . ?
C3S' C4S' 1.41(2) . ?
C4S' H4S4 0.9800 . ?
C4S' H4S5 0.9800 . ?
C4S' H4S6 0.9800 . ?
O1S C51S 1.390(10) . ?
O1S C52S 1.493(12) . ?
C50S C51S 1.441(12) . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9800 . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C52S C53S 1.480(17) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
O2S C56S 1.411(10) . ?
O2S C55S 1.472(10) . ?
C54S C55S 1.475(12) . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
C55S H55A 0.9900 . ?
C55S H55B 0.9900 . ?
C56S C57S 1.458(14) . ?
C56S H56A 0.9900 . ?
C56S H56B 0.9900 . ?
C57S H57A 0.9800 . ?
C57S H57B 0.9800 . ?
C57S H57C 0.9800 . ?
Re8 O32 1.684(19) . ?
Re8 O30 1.696(19) . ?
Re8 O29 1.704(18) . ?
Re8 O31 1.729(19) . ?
N3S C5S 1.150(16) . ?
C5S C6S 1.458(16) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
O1W O2W 1.356(18) . ?
N3A C5A 1.201(18) . ?
C5A C6A 1.469(18) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
S1J O1J 1.421(11) . ?
S1J O2J 1.442(11) . ?
S1J N1J 1.620(11) . ?
S1J C1J 1.824(9) . ?
O3J S2J 1.417(12) . ?
S2J O4J 1.438(12) . ?
S2J N1J 1.647(12) . ?
S2J C2J 1.826(10) . ?
C1J F3J 1.320(17) . ?
C1J F1J 1.334(17) . ?
C1J F2J 1.345(17) . ?
F6J C2J 1.317(18) . ?
F5J C2J 1.296(17) . ?
C2J F4J 1.348(18) . ?
N4S C7S 1.142(12) . ?
C7S C8S 1.455(14) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
Re7 O28 1.643(17) . ?
Re7 O25 1.695(17) . ?
Re7 O27 1.722(18) . ?
Re7 O26 1.729(18) . ?
Re7' O28' 1.666(17) . ?
Re7' O26' 1.710(17) . ?
Re7' O25' 1.714(18) . ?
Re7' O27' 1.737(18) . ?
C65S C64S 1.452(17) . ?
C65S H65A 0.9800 . ?
C65S H65B 0.9800 . ?
C65S H65C 0.9800 . ?
C62S O4S 1.429(16) . ?
C62S C63S 1.517(19) . ?
C62S H62A 0.9900 . ?
C62S H62B 0.9900 . ?
O4S C64S 1.414(17) . ?
C64S H64A 0.9900 . ?
C64S H64B 0.9900 . ?
C63S H63A 0.9800 . ?
C63S H63B 0.9800 . ?
C63S H63C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N2 Co1 N17 165.33(17) . . ?
N2 Co1 N3 74.81(16) . . ?
N17 Co1 N3 119.72(18) . . ?
N2 Co1 N18 111.45(18) . . ?
N17 Co1 N18 73.25(19) . . ?
N3 Co1 N18 87.62(16) . . ?
N2 Co1 N16 102.11(19) . . ?
N17 Co1 N16 76.5(2) . . ?
N3 Co1 N16 92.95(16) . . ?
N18 Co1 N16 145.3(2) . . ?
N2 Co1 N1 76.16(17) . . ?
N17 Co1 N1 89.38(19) . . ?
N3 Co1 N1 150.87(18) . . ?
N18 Co1 N1 100.68(17) . . ?
N16 Co1 N1 95.53(16) . . ?
N5 Co2 N29 169.16(17) . . ?
N5 Co2 N30 115.27(19) . . ?
N29 Co2 N30 75.44(17) . . ?
N5 Co2 N4 77.0(2) . . ?
N29 Co2 N4 100.6(2) . . ?
N30 Co2 N4 97.48(19) . . ?
N5 Co2 N28 92.96(19) . . ?
N29 Co2 N28 76.50(17) . . ?
N30 Co2 N28 151.46(19) . . ?
N4 Co2 N28 92.7(2) . . ?
N5 Co2 N6 73.98(18) . . ?
N29 Co2 N6 109.79(17) . . ?
N30 Co2 N6 85.77(16) . . ?
N4 Co2 N6 149.2(2) . . ?
N28 Co2 N6 98.91(18) . . ?
N26 Co3 N8 166.38(15) . . ?
N26 Co3 N9 117.87(16) . . ?
N8 Co3 N9 74.39(15) . . ?
N26 Co3 N7 93.30(16) . . ?
N8 Co3 N7 75.75(16) . . ?
N9 Co3 N7 147.68(16) . . ?
N26 Co3 N27 74.14(16) . . ?
N8 Co3 N27 114.38(16) . . ?
N9 Co3 N27 85.94(14) . . ?
N7 Co3 N27 95.33(15) . . ?
N26 Co3 N25 77.28(17) . . ?
N8 Co3 N25 95.20(17) . . ?
N9 Co3 N25 100.67(16) . . ?
N7 Co3 N25 94.06(16) . . ?
N27 Co3 N25 150.33(17) . . ?
N11 Co4 N23 166.90(16) . . ?
N11 Co4 N12 74.04(16) . . ?
N23 Co4 N12 118.76(18) . . ?
N11 Co4 N22 101.29(19) . . ?
N23 Co4 N22 75.9(2) . . ?
N12 Co4 N22 95.21(16) . . ?
N11 Co4 N10 76.57(15) . . ?
N23 Co4 N10 90.86(17) . . ?
N12 Co4 N10 150.22(17) . . ?
N22 Co4 N10 95.08(15) . . ?
N11 Co4 N24 112.40(16) . . ?
N23 Co4 N24 73.13(17) . . ?
N12 Co4 N24 86.28(15) . . ?
N22 Co4 N24 145.23(19) . . ?
N10 Co4 N24 100.68(15) . . ?
N14 Co5 N20 163.28(18) . . ?
N14 Co5 N21 117.8(2) . . ?
N20 Co5 N21 75.25(17) . . ?
N14 Co5 N15 74.3(2) . . ?
N20 Co5 N15 118.02(19) . . ?
N21 Co5 N15 89.71(18) . . ?
N14 Co5 N19 92.1(2) . . ?
N20 Co5 N19 76.26(18) . . ?
N21 Co5 N19 149.74(18) . . ?
N15 Co5 N19 94.75(19) . . ?
N14 Co5 N13 77.9(2) . . ?
N20 Co5 N13 91.55(18) . . ?
N21 Co5 N13 93.46(17) . . ?
N15 Co5 N13 150.0(2) . . ?
N19 Co5 N13 97.30(16) . . ?
C201 S1 C17 103.8(2) . . ?
C204 S2 C37 104.9(2) . . ?
C207 S3 C57 104.3(2) . . ?
C77 S4 C210 103.6(2) . . ?
C213 S5 C97 105.8(3) . . ?
C1 N1 C5 117.1(5) . . ?
C1 N1 Co1 131.3(4) . . ?
C5 N1 Co1 111.6(3) . . ?
C12 N2 C6 119.5(5) . . ?
C12 N2 Co1 120.9(3) . . ?
C6 N2 Co1 119.6(4) . . ?
C13 N3 C14 121.0(4) . . ?
C13 N3 Co1 114.2(3) . . ?
C14 N3 Co1 124.3(3) . . ?
C21 N4 C25 117.5(6) . . ?
C21 N4 Co2 131.0(5) . . ?
C25 N4 Co2 111.2(4) . . ?
C32 N5 C26 119.5(5) . . ?
C32 N5 Co2 121.9(4) . . ?
C26 N5 Co2 118.1(4) . . ?
C33 N6 C34 119.5(5) . . ?
C33 N6 Co2 112.5(4) . . ?
C34 N6 Co2 127.7(3) . . ?
C41 N7 C45 117.1(4) . . ?
C41 N7 Co3 130.0(4) . . ?
C45 N7 Co3 112.5(3) . . ?
C52 N8 C46 120.5(5) . . ?
C52 N8 Co3 121.0(3) . . ?
C46 N8 Co3 118.4(3) . . ?
C53 N9 C54 119.3(4) . . ?
C53 N9 Co3 115.8(3) . . ?
C54 N9 Co3 124.4(3) . . ?
C61 N10 C65 118.3(4) . . ?
C61 N10 Co4 131.0(4) . . ?
C65 N10 Co4 110.2(3) . . ?
C72 N11 C66 119.6(4) . . ?
C72 N11 Co4 120.9(3) . . ?
C66 N11 Co4 119.3(3) . . ?
C73 N12 C74 121.1(4) . . ?
C73 N12 Co4 115.9(3) . . ?
C74 N12 Co4 122.1(3) . . ?
C81 N13 C85 118.2(5) . . ?
C81 N13 Co5 132.7(4) . . ?
C85 N13 Co5 108.7(4) . . ?
C92 N14 C86 119.2(6) . . ?
C92 N14 Co5 121.5(5) . . ?
C86 N14 Co5 118.7(5) . . ?
C93 N15 C94 120.1(5) . . ?
C93 N15 Co5 114.8(4) . . ?
C94 N15 Co5 124.8(4) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C9 125.1(5) . . ?
C5 C4 C9 117.0(5) . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 C6 116.7(4) . . ?
C4 C5 C6 120.4(6) . . ?
N2 C6 C7 123.5(5) . . ?
N2 C6 C5 115.9(5) . . ?
C7 C6 C5 120.6(5) . . ?
C6 C7 C10 117.0(5) . . ?
C6 C7 C8 119.6(6) . . ?
C10 C7 C8 123.4(6) . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 122.4(5) . . ?
C8 C9 H9 118.8 . . ?
C4 C9 H9 118.8 . . ?
C11 C10 C7 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
C7 C10 H10 121.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C11 121.9(5) . . ?
N2 C12 C13 112.0(5) . . ?
C11 C12 C13 126.1(5) . . ?
N3 C13 C12 118.0(4) . . ?
N3 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C19 C14 C15 119.6(4) . . ?
C19 C14 N3 119.4(4) . . ?
C15 C14 N3 120.9(5) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 S1 123.6(3) . . ?
C18 C17 S1 115.9(4) . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 120.9(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N4 C21 C22 123.1(9) . . ?
N4 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 118.3(9) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 116.1(7) . . ?
C23 C24 C29 125.8(7) . . ?
C25 C24 C29 118.0(7) . . ?
N4 C25 C24 124.1(7) . . ?
N4 C25 C26 117.3(5) . . ?
C24 C25 C26 118.6(6) . . ?
N5 C26 C27 121.4(6) . . ?
N5 C26 C25 115.1(5) . . ?
C27 C26 C25 123.4(6) . . ?
C30 C27 C26 118.6(6) . . ?
C30 C27 C28 125.5(7) . . ?
C26 C27 C28 115.8(7) . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 122.7(7) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
C27 C30 C31 120.9(6) . . ?
C27 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 116.6(7) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 H31 121.7 . . ?
N5 C32 C31 122.9(6) . . ?
N5 C32 C33 112.3(5) . . ?
C31 C32 C33 124.6(6) . . ?
N6 C33 C32 118.4(6) . . ?
N6 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C39 119.5(5) . . ?
C35 C34 N6 121.0(5) . . ?
C39 C34 N6 119.4(5) . . ?
C34 C35 C36 119.5(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.1(5) . . ?
C36 C37 S2 123.6(4) . . ?
C38 C37 S2 117.3(4) . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 120.7(5) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
N7 C41 C42 122.1(6) . . ?
N7 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 116.6(5) . . ?
C43 C44 C49 125.5(5) . . ?
C45 C44 C49 117.9(5) . . ?
N7 C45 C44 124.3(4) . . ?
N7 C45 C46 115.6(4) . . ?
C44 C45 C46 120.0(5) . . ?
N8 C46 C47 122.4(4) . . ?
N8 C46 C45 116.1(4) . . ?
C47 C46 C45 121.4(4) . . ?
C46 C47 C50 117.4(5) . . ?
C46 C47 C48 119.0(5) . . ?
C50 C47 C48 123.5(5) . . ?
C49 C48 C47 119.0(6) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C44 122.5(5) . . ?
C48 C49 H49 118.7 . . ?
C44 C49 H49 118.7 . . ?
C51 C50 C47 119.1(5) . . ?
C51 C50 H50 120.5 . . ?
C47 C50 H50 120.5 . . ?
C52 C51 C50 118.9(5) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
N8 C52 C51 121.6(5) . . ?
N8 C52 C53 111.6(4) . . ?
C51 C52 C53 126.7(4) . . ?
N9 C53 C52 116.8(4) . . ?
N9 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
C59 C54 C55 120.3(4) . . ?
C59 C54 N9 121.0(5) . . ?
C55 C54 N9 118.4(4) . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.4(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 S3 125.0(4) . . ?
C56 C57 S3 115.4(4) . . ?
C57 C58 C59 121.4(5) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C58 118.7(5) . . ?
C54 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
N10 C61 C62 122.6(5) . . ?
N10 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C63 C62 C61 120.1(5) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 117.1(5) . . ?
C63 C64 C69 125.6(5) . . ?
C65 C64 C69 117.4(5) . . ?
N10 C65 C64 122.7(4) . . ?
N10 C65 C66 118.2(4) . . ?
C64 C65 C66 119.1(5) . . ?
N11 C66 C67 123.2(4) . . ?
N11 C66 C65 115.2(4) . . ?
C67 C66 C65 121.6(4) . . ?
C66 C67 C70 117.3(5) . . ?
C66 C67 C68 118.3(5) . . ?
C70 C67 C68 124.4(5) . . ?
C69 C68 C67 121.1(6) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C64 122.5(5) . . ?
C68 C69 H69 118.7 . . ?
C64 C69 H69 118.7 . . ?
C71 C70 C67 118.6(6) . . ?
C71 C70 H70 120.7 . . ?
C67 C70 H70 120.7 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
N11 C72 C71 120.9(4) . . ?
N11 C72 C73 111.2(4) . . ?
C71 C72 C73 127.9(4) . . ?
N12 C73 C72 117.7(4) . . ?
N12 C73 H73 121.2 . . ?
C72 C73 H73 121.2 . . ?
C79 C74 C75 120.0(4) . . ?
C79 C74 N12 119.3(4) . . ?
C75 C74 N12 120.6(4) . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.8(4) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C78 119.2(4) . . ?
C76 C77 S4 125.3(3) . . ?
C78 C77 S4 115.5(4) . . ?
C79 C78 C77 119.8(5) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C74 C79 C78 120.1(5) . . ?
C74 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
N13 C81 C82 124.5(7) . . ?
N13 C81 H81 117.8 . . ?
C82 C81 H81 117.8 . . ?
C83 C82 C81 118.0(8) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C82 C83 C84 121.1(7) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C85 116.4(7) . . ?
C83 C84 C89 128.1(7) . . ?
C85 C84 C89 115.1(8) . . ?
N13 C85 C84 121.7(7) . . ?
N13 C85 C86 118.0(5) . . ?
C84 C85 C86 120.3(7) . . ?
N14 C86 C87 122.4(7) . . ?
N14 C86 C85 115.2(6) . . ?
C87 C86 C85 122.4(7) . . ?
C90 C87 C86 117.4(7) . . ?
C90 C87 C88 125.5(8) . . ?
C86 C87 C88 117.0(9) . . ?
C89 C88 C87 120.8(9) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C88 C89 C84 124.0(8) . . ?
C88 C89 H89 118.0 . . ?
C84 C89 H89 118.0 . . ?
C91 C90 C87 120.4(8) . . ?
C91 C90 H90 119.8 . . ?
C87 C90 H90 119.8 . . ?
C90 C91 C92 118.8(9) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
N14 C92 C91 121.7(7) . . ?
N14 C92 C93 111.7(6) . . ?
C91 C92 C93 126.6(7) . . ?
N15 C93 C92 116.8(6) . . ?
N15 C93 H93 121.6 . . ?
C92 C93 H93 121.6 . . ?
C99 C94 N15 119.5(5) . . ?
C99 C94 C95 119.5(6) . . ?
N15 C94 C95 120.7(6) . . ?
C96 C95 C94 119.2(6) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C97 C96 C95 120.5(5) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C96 C97 C98 119.7(5) . . ?
C96 C97 S5 125.3(4) . . ?
C98 C97 S5 114.9(5) . . ?
C99 C98 C97 120.7(7) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C94 120.4(6) . . ?
C98 C99 H99 119.8 . . ?
C94 C99 H99 119.8 . . ?
C117 S6 C221 107.6(2) . . ?
C224 S7 C137 104.0(2) . . ?
C227 S8 C157 103.2(2) . . ?
C230 S9 C177 102.9(2) . . ?
C197 S10 C233 103.1(3) . . ?
C101 N16 C105 118.4(5) . . ?
C101 N16 Co1 130.8(4) . . ?
C105 N16 Co1 110.6(4) . . ?
C112 N17 C106 121.0(5) . . ?
C112 N17 Co1 120.6(4) . . ?
C106 N17 Co1 117.5(4) . . ?
C113 N18 C114 120.6(5) . . ?
C113 N18 Co1 115.3(4) . . ?
C114 N18 Co1 123.4(4) . . ?
C121 N19 C125 118.2(5) . . ?
C121 N19 Co5 131.1(5) . . ?
C125 N19 Co5 110.5(4) . . ?
C126 N20 C132 120.4(5) . . ?
C126 N20 Co5 119.1(4) . . ?
C132 N20 Co5 119.6(4) . . ?
C133 N21 C134 119.7(5) . . ?
C133 N21 Co5 114.5(4) . . ?
C134 N21 Co5 124.9(4) . . ?
C141 N22 C145 118.4(5) . . ?
C141 N22 Co4 129.2(5) . . ?
C145 N22 Co4 112.0(4) . . ?
C152 N23 C146 118.7(5) . . ?
C152 N23 Co4 121.6(4) . . ?
C146 N23 Co4 119.0(4) . . ?
C153 N24 C154 118.5(5) . . ?
C153 N24 Co4 114.1(4) . . ?
C154 N24 Co4 127.2(3) . . ?
C161 N25 C165 117.8(5) . . ?
C161 N25 Co3 131.6(4) . . ?
C165 N25 Co3 110.3(3) . . ?
C172 N26 C166 121.1(5) . . ?
C172 N26 Co3 121.0(3) . . ?
C166 N26 Co3 117.2(4) . . ?
C173 N27 C174 121.1(4) . . ?
C173 N27 Co3 114.6(3) . . ?
C174 N27 Co3 124.1(3) . . ?
C181 N28 C185 116.0(5) . . ?
C181 N28 Co2 132.6(5) . . ?
C185 N28 Co2 111.3(3) . . ?
C186 N29 C192 119.3(5) . . ?
C186 N29 Co2 120.2(3) . . ?
C192 N29 Co2 120.5(4) . . ?
C193 N30 C194 119.1(4) . . ?
C193 N30 Co2 114.5(4) . . ?
C194 N30 Co2 124.3(4) . . ?
N16 C101 C102 121.6(7) . . ?
N16 C101 H101 119.2 . . ?
C102 C101 H101 119.2 . . ?
C103 C102 C101 120.5(7) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.5(7) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C105 116.1(6) . . ?
C103 C104 C109 126.6(6) . . ?
C105 C104 C109 117.3(6) . . ?
N16 C105 C104 122.9(6) . . ?
N16 C105 C106 118.5(5) . . ?
C104 C105 C106 118.5(6) . . ?
N17 C106 C107 122.5(6) . . ?
N17 C106 C105 114.3(5) . . ?
C107 C106 C105 123.2(6) . . ?
C106 C107 C110 117.9(6) . . ?
C106 C107 C108 117.7(7) . . ?
C110 C107 C108 124.4(7) . . ?
C109 C108 C107 121.2(7) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C108 C109 C104 121.8(6) . . ?
C108 C109 H109 119.1 . . ?
C104 C109 H109 119.1 . . ?
C111 C110 C107 118.9(7) . . ?
C111 C110 H110 120.5 . . ?
C107 C110 H110 120.5 . . ?
C110 C111 C112 117.6(8) . . ?
C110 C111 H111 121.2 . . ?
C112 C111 H111 121.2 . . ?
N17 C112 C111 122.0(6) . . ?
N17 C112 C113 113.0(5) . . ?
C111 C112 C113 125.0(6) . . ?
N18 C113 C112 115.8(5) . . ?
N18 C113 H113 122.1 . . ?
C112 C113 H113 122.1 . . ?
C115 C114 C119 120.2(5) . . ?
C115 C114 N18 118.8(5) . . ?
C119 C114 N18 120.9(5) . . ?
C116 C115 C114 120.8(5) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C117 120.1(5) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 119.6(5) . . ?
C118 C117 S6 125.0(4) . . ?
C116 C117 S6 115.3(4) . . ?
C117 C118 C119 120.1(5) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 C118 119.2(5) . . ?
C114 C119 H119 120.4 . . ?
C118 C119 H119 120.4 . . ?
N19 C121 C122 121.5(7) . . ?
N19 C121 H121 119.2 . . ?
C122 C121 H121 119.2 . . ?
C123 C122 C121 119.7(6) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C122 C123 C124 121.0(6) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C123 C124 C125 114.9(6) . . ?
C123 C124 C129 125.8(6) . . ?
C125 C124 C129 119.1(6) . . ?
N19 C125 C124 124.5(5) . . ?
N19 C125 C126 117.8(5) . . ?
C124 C125 C126 117.7(5) . . ?
N20 C126 C127 122.0(5) . . ?
N20 C126 C125 114.6(5) . . ?
C127 C126 C125 123.3(5) . . ?
C126 C127 C130 118.9(5) . . ?
C126 C127 C128 116.1(5) . . ?
C130 C127 C128 125.0(6) . . ?
C129 C128 C127 121.6(6) . . ?
C129 C128 H128 119.2 . . ?
C127 C128 H128 119.2 . . ?
C128 C129 C124 122.1(6) . . ?
C128 C129 H129 119.0 . . ?
C124 C129 H129 119.0 . . ?
C127 C130 C131 118.6(5) . . ?
C127 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C132 C131 C130 119.3(5) . . ?
C132 C131 H131 120.3 . . ?
C130 C131 H131 120.3 . . ?
N20 C132 C131 120.7(5) . . ?
N20 C132 C133 112.5(5) . . ?
C131 C132 C133 126.8(5) . . ?
N21 C133 C132 116.8(5) . . ?
N21 C133 H133 121.6 . . ?
C132 C133 H133 121.6 . . ?
C139 C134 C135 119.3(5) . . ?
C139 C134 N21 121.8(5) . . ?
C135 C134 N21 118.8(4) . . ?
C136 C135 C134 119.3(5) . . ?
C136 C135 H135 120.4 . . ?
C134 C135 H135 120.4 . . ?
C137 C136 C135 121.0(5) . . ?
C137 C136 H136 119.5 . . ?
C135 C136 H136 119.5 . . ?
C138 C137 C136 119.4(5) . . ?
C138 C137 S7 125.5(4) . . ?
C136 C137 S7 115.1(4) . . ?
C137 C138 C139 120.6(4) . . ?
C137 C138 H138 119.7 . . ?
C139 C138 H138 119.7 . . ?
C134 C139 C138 120.3(5) . . ?
C134 C139 H139 119.9 . . ?
C138 C139 H139 119.9 . . ?
N22 C141 C142 122.9(7) . . ?
N22 C141 H141 118.6 . . ?
C142 C141 H141 118.6 . . ?
C143 C142 C141 116.7(8) . . ?
C143 C142 H142 121.6 . . ?
C141 C142 H142 121.6 . . ?
C142 C143 C144 121.8(7) . . ?
C142 C143 H143 119.1 . . ?
C144 C143 H143 119.1 . . ?
C145 C144 C143 115.8(7) . . ?
C145 C144 C149 117.8(7) . . ?
C143 C144 C149 126.3(7) . . ?
N22 C145 C144 124.2(7) . . ?
N22 C145 C146 117.0(5) . . ?
C144 C145 C146 118.7(6) . . ?
N23 C146 C147 123.1(6) . . ?
N23 C146 C145 114.2(5) . . ?
C147 C146 C145 122.6(6) . . ?
C146 C147 C150 116.8(6) . . ?
C146 C147 C148 118.0(8) . . ?
C150 C147 C148 125.2(7) . . ?
C149 C148 C147 120.6(8) . . ?
C149 C148 H148 119.7 . . ?
C147 C148 H148 119.7 . . ?
C148 C149 C144 122.2(7) . . ?
C148 C149 H149 118.9 . . ?
C144 C149 H149 118.9 . . ?
C151 C150 C147 121.0(7) . . ?
C151 C150 H150 119.5 . . ?
C147 C150 H150 119.5 . . ?
C150 C151 C152 117.6(7) . . ?
C150 C151 H151 121.2 . . ?
C152 C151 H151 121.2 . . ?
N23 C152 C151 122.8(6) . . ?
N23 C152 C153 110.6(5) . . ?
C151 C152 C153 126.2(6) . . ?
N24 C153 C152 118.6(6) . . ?
N24 C153 H153 120.7 . . ?
C152 C153 H153 120.7 . . ?
C159 C154 C155 120.0(4) . . ?
C159 C154 N24 118.2(4) . . ?
C155 C154 N24 121.6(5) . . ?
C156 C155 C154 120.3(6) . . ?
C156 C155 H155 119.8 . . ?
C154 C155 H155 119.8 . . ?
C155 C156 C157 119.9(5) . . ?
C155 C156 H156 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 C158 120.6(4) . . ?
C156 C157 S8 122.1(4) . . ?
C158 C157 S8 117.1(4) . . ?
C157 C158 C159 120.3(5) . . ?
C157 C158 H158 119.9 . . ?
C159 C158 H158 119.9 . . ?
C154 C159 C158 118.7(5) . . ?
C154 C159 H159 120.7 . . ?
C158 C159 H159 120.7 . . ?
N25 C161 C162 122.1(7) . . ?
N25 C161 H161 118.9 . . ?
C162 C161 H161 118.9 . . ?
C163 C162 C161 120.2(7) . . ?
C163 C162 H162 119.9 . . ?
C161 C162 H162 119.9 . . ?
C162 C163 C164 120.1(6) . . ?
C162 C163 H163 119.9 . . ?
C164 C163 H163 119.9 . . ?
C163 C164 C165 115.9(6) . . ?
C163 C164 C169 125.5(6) . . ?
C165 C164 C169 118.6(6) . . ?
N25 C165 C164 123.8(5) . . ?
N25 C165 C166 117.8(4) . . ?
C164 C165 C166 118.4(5) . . ?
N26 C166 C167 121.7(5) . . ?
N26 C166 C165 115.9(5) . . ?
C167 C166 C165 122.3(5) . . ?
C170 C167 C166 116.2(5) . . ?
C170 C167 C168 126.7(5) . . ?
C166 C167 C168 117.1(5) . . ?
C169 C168 C167 120.6(6) . . ?
C169 C168 H168 119.7 . . ?
C167 C168 H168 119.7 . . ?
C168 C169 C164 122.9(6) . . ?
C168 C169 H169 118.5 . . ?
C164 C169 H169 118.5 . . ?
C171 C170 C167 121.2(5) . . ?
C171 C170 H170 119.4 . . ?
C167 C170 H170 119.4 . . ?
C170 C171 C172 118.3(5) . . ?
C170 C171 H171 120.9 . . ?
C172 C171 H171 120.9 . . ?
N26 C172 C171 121.5(5) . . ?
N26 C172 C173 113.1(4) . . ?
C171 C172 C173 125.4(5) . . ?
N27 C173 C172 116.5(4) . . ?
N27 C173 H173 121.7 . . ?
C172 C173 H173 121.7 . . ?
C175 C174 C179 121.1(5) . . ?
C175 C174 N27 120.6(5) . . ?
C179 C174 N27 118.1(4) . . ?
C174 C175 C176 118.7(5) . . ?
C174 C175 H175 120.6 . . ?
C176 C175 H175 120.6 . . ?
C175 C176 C177 120.6(4) . . ?
C175 C176 H176 119.7 . . ?
C177 C176 H176 119.7 . . ?
C176 C177 C178 119.7(4) . . ?
C176 C177 S9 124.2(4) . . ?
C178 C177 S9 116.1(4) . . ?
C179 C178 C177 119.0(5) . . ?
C179 C178 H178 120.5 . . ?
C177 C178 H178 120.5 . . ?
C178 C179 C174 120.8(5) . . ?
C178 C179 H179 119.6 . . ?
C174 C179 H179 119.6 . . ?
N28 C181 C182 123.4(7) . . ?
N28 C181 H181 118.3 . . ?
C182 C181 H181 118.3 . . ?
C183 C182 C181 120.1(6) . . ?
C183 C182 H182 120.0 . . ?
C181 C182 H182 120.0 . . ?
C182 C183 C184 120.0(6) . . ?
C182 C183 H183 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 C189 125.6(6) . . ?
C183 C184 C185 115.6(6) . . ?
C189 C184 C185 118.8(5) . . ?
N28 C185 C184 124.8(5) . . ?
N28 C185 C186 117.8(5) . . ?
C184 C185 C186 117.3(5) . . ?
N29 C186 C187 123.8(5) . . ?
N29 C186 C185 114.0(5) . . ?
C187 C186 C185 122.2(5) . . ?
C186 C187 C190 116.1(6) . . ?
C186 C187 C188 118.7(6) . . ?
C190 C187 C188 125.1(6) . . ?
C189 C188 C187 119.6(7) . . ?
C189 C188 H188 120.2 . . ?
C187 C188 H188 120.2 . . ?
C188 C189 C184 123.2(6) . . ?
C188 C189 H189 118.4 . . ?
C184 C189 H189 118.4 . . ?
C191 C190 C187 120.6(6) . . ?
C191 C190 H190 119.7 . . ?
C187 C190 H190 119.7 . . ?
C190 C191 C192 118.7(5) . . ?
C190 C191 H191 120.7 . . ?
C192 C191 H191 120.7 . . ?
N29 C192 C191 121.6(5) . . ?
N29 C192 C193 112.0(5) . . ?
C191 C192 C193 126.3(5) . . ?
N30 C193 C192 117.4(4) . . ?
N30 C193 H193 121.3 . . ?
C192 C193 H193 121.3 . . ?
C195 C194 C199 119.3(5) . . ?
C195 C194 N30 121.0(5) . . ?
C199 C194 N30 119.4(5) . . ?
C196 C195 C194 120.3(5) . . ?
C196 C195 H195 119.9 . . ?
C194 C195 H195 119.9 . . ?
C195 C196 C197 120.5(5) . . ?
C195 C196 H196 119.8 . . ?
C197 C196 H196 119.8 . . ?
C198 C197 C196 119.4(5) . . ?
C198 C197 S10 124.3(4) . . ?
C196 C197 S10 116.3(4) . . ?
C199 C198 C197 120.5(5) . . ?
C199 C198 H198 119.7 . . ?
C197 C198 H198 119.7 . . ?
C198 C199 C194 119.8(5) . . ?
C198 C199 H199 120.1 . . ?
C194 C199 H199 120.1 . . ?
C215 C201 C202 121.0(4) . . ?
C215 C201 S1 117.7(4) . . ?
C202 C201 S1 120.5(3) . . ?
C216 C202 C203 114.4(4) . . ?
C216 C202 C201 114.6(4) . . ?
C203 C202 C201 130.0(4) . . ?
C204 C203 C202 122.6(4) . . ?
C204 C203 H203 118.7 . . ?
C202 C203 H203 118.7 . . ?
C203 C204 C205 121.0(4) . . ?
C203 C204 S2 116.0(3) . . ?
C205 C204 S2 122.0(4) . . ?
C217 C205 C206 114.7(4) . . ?
C217 C205 C204 114.1(4) . . ?
C206 C205 C204 129.9(4) . . ?
C207 C206 C205 122.0(4) . . ?
C207 C206 H206 119.0 . . ?
C205 C206 H206 119.0 . . ?
C206 C207 C208 122.0(4) . . ?
C206 C207 S3 117.1(4) . . ?
C208 C207 S3 119.9(3) . . ?
C218 C208 C209 115.3(4) . . ?
C218 C208 C207 114.0(4) . . ?
C209 C208 C207 129.8(5) . . ?
C210 C209 C208 121.2(4) . . ?
C210 C209 H209 119.4 . . ?
C208 C209 H209 119.4 . . ?
C209 C210 C211 122.0(4) . . ?
C209 C210 S4 116.3(4) . . ?
C211 C210 S4 120.7(4) . . ?
C219 C211 C210 114.8(4) . . ?
C219 C211 C212 114.6(4) . . ?
C210 C211 C212 129.7(4) . . ?
C213 C212 C211 121.8(4) . . ?
C213 C212 H212 119.1 . . ?
C211 C212 H212 119.1 . . ?
C212 C213 C214 121.5(5) . . ?
C212 C213 S5 114.8(4) . . ?
C214 C213 S5 122.5(4) . . ?
C220 C214 C215 115.2(4) . . ?
C220 C214 C213 113.8(4) . . ?
C215 C214 C213 129.6(5) . . ?
C201 C215 C214 122.3(4) . . ?
C201 C215 H215 118.9 . . ?
C214 C215 H215 118.9 . . ?
C202 C216 C217 123.1(4) . . ?
C202 C216 C220 123.5(4) . . ?
C217 C216 C220 107.2(4) . . ?
C205 C217 C218 122.3(4) . . ?
C205 C217 C216 122.7(4) . . ?
C218 C217 C216 108.2(4) . . ?
C208 C218 C217 123.6(4) . . ?
C208 C218 C219 122.1(4) . . ?
C217 C218 C219 108.2(4) . . ?
C211 C219 C220 122.7(4) . . ?
C211 C219 C218 122.9(4) . . ?
C220 C219 C218 108.1(4) . . ?
C214 C220 C219 123.9(4) . . ?
C214 C220 C216 122.0(4) . . ?
C219 C220 C216 108.3(4) . . ?
C235 C221 C222 121.5(4) . . ?
C235 C221 S6 115.0(4) . . ?
C222 C221 S6 122.1(4) . . ?
C236 C222 C223 114.3(4) . . ?
C236 C222 C221 115.1(4) . . ?
C223 C222 C221 129.2(4) . . ?
C224 C223 C222 122.6(4) . . ?
C224 C223 H223 118.7 . . ?
C222 C223 H223 118.7 . . ?
C223 C224 C225 120.5(4) . . ?
C223 C224 S7 117.4(3) . . ?
C225 C224 S7 121.0(4) . . ?
C237 C225 C226 115.4(4) . . ?
C237 C225 C224 114.3(4) . . ?
C226 C225 C224 129.5(4) . . ?
C227 C226 C225 121.8(4) . . ?
C227 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
C226 C227 C228 121.2(4) . . ?
C226 C227 S8 116.4(4) . . ?
C228 C227 S8 121.2(3) . . ?
C238 C228 C229 115.0(4) . . ?
C238 C228 C227 114.4(4) . . ?
C229 C228 C227 129.7(4) . . ?
C230 C229 C228 122.1(4) . . ?
C230 C229 H229 119.0 . . ?
C228 C229 H229 119.0 . . ?
C229 C230 C231 121.3(4) . . ?
C229 C230 S9 117.7(4) . . ?
C231 C230 S9 120.4(4) . . ?
C239 C231 C232 115.5(4) . . ?
C239 C231 C230 113.8(4) . . ?
C232 C231 C230 129.5(4) . . ?
C233 C232 C231 121.8(4) . . ?
C233 C232 H232 119.1 . . ?
C231 C232 H232 119.1 . . ?
C232 C233 C234 121.9(5) . . ?
C232 C233 S10 117.8(4) . . ?
C234 C233 S10 119.1(4) . . ?
C240 C234 C235 115.2(4) . . ?
C240 C234 C233 113.5(4) . . ?
C235 C234 C233 130.4(5) . . ?
C221 C235 C234 121.9(4) . . ?
C221 C235 H235 119.0 . . ?
C234 C235 H235 119.0 . . ?
C222 C236 C237 123.2(4) . . ?
C222 C236 C240 122.7(4) . . ?
C237 C236 C240 107.8(4) . . ?
C225 C237 C236 123.6(4) . . ?
C225 C237 C238 121.3(4) . . ?
C236 C237 C238 108.6(4) . . ?
C228 C238 C239 122.8(4) . . ?
C228 C238 C237 124.1(4) . . ?
C239 C238 C237 106.7(4) . . ?
C231 C239 C240 121.8(4) . . ?
C231 C239 C238 123.3(4) . . ?
C240 C239 C238 109.1(4) . . ?
C234 C240 C239 123.8(4) . . ?
C234 C240 C236 122.1(4) . . ?
C239 C240 C236 107.7(4) . . ?
C242 C241 C255 119.9(12) . . ?
C242 C241 H24A 120.1 . . ?
C255 C241 H24A 120.1 . . ?
C241 C242 C243 123.4(12) . . ?
C241 C242 H242 118.3 . . ?
C243 C242 H242 118.3 . . ?
C244 C243 C257 113.6(11) . . ?
C244 C243 C242 130.9(12) . . ?
C257 C243 C242 113.0(11) . . ?
C245 C244 C243 125.3(12) . . ?
C245 C244 H244 117.4 . . ?
C243 C244 H244 117.4 . . ?
C244 C245 C246 121.8(12) . . ?
C244 C245 H245 119.1 . . ?
C246 C245 H245 119.1 . . ?
C247 C246 C258 117.5(12) . . ?
C247 C246 C245 130.8(13) . . ?
C258 C246 C245 110.8(11) . . ?
C246 C247 C248 121.8(12) . . ?
C246 C247 H247 119.1 . . ?
C248 C247 H247 119.1 . . ?
C247 C248 C249 123.6(11) . . ?
C247 C248 H248 118.2 . . ?
C249 C248 H248 118.2 . . ?
C259 C249 C250 113.6(11) . . ?
C259 C249 C248 112.8(11) . . ?
C250 C249 C248 131.1(12) . . ?
C251 C250 C249 122.7(12) . . ?
C251 C250 H250 118.7 . . ?
C249 C250 H250 118.7 . . ?
C250 C251 C252 122.1(11) . . ?
C250 C251 H251 119.0 . . ?
C252 C251 H251 119.0 . . ?
C260 C252 C253 112.8(11) . . ?
C260 C252 C251 115.1(11) . . ?
C253 C252 C251 131.0(11) . . ?
C254 C253 C252 124.8(13) . . ?
C254 C253 H253 117.6 . . ?
C252 C253 H253 117.6 . . ?
C253 C254 C255 117.9(12) . . ?
C253 C254 H254 121.0 . . ?
C255 C254 H254 121.0 . . ?
C256 C255 C241 117.2(12) . . ?
C256 C255 C254 114.3(12) . . ?
C241 C255 C254 128.0(12) . . ?
C260 C256 C255 124.0(11) . . ?
C260 C256 C257 107.5(9) . . ?
C255 C256 C257 120.8(11) . . ?
C258 C257 C243 124.0(11) . . ?
C258 C257 C256 107.5(10) . . ?
C243 C257 C256 123.8(11) . . ?
C257 C258 C259 110.1(9) . . ?
C257 C258 C246 122.3(11) . . ?
C259 C258 C246 119.8(11) . . ?
C249 C259 C258 123.1(11) . . ?
C249 C259 C260 122.9(10) . . ?
C258 C259 C260 106.1(10) . . ?
C252 C260 C256 123.6(11) . . ?
C252 C260 C259 122.4(10) . . ?
C256 C260 C259 108.8(9) . . ?
O2 Re1 O3 111.3(6) . . ?
O2 Re1 O1 109.9(5) . . ?
O3 Re1 O1 108.7(5) . . ?
O2 Re1 O4 108.5(4) . . ?
O3 Re1 O4 108.2(6) . . ?
O1 Re1 O4 110.3(5) . . ?
O4' Re1' O1' 114.2(13) . . ?
O4' Re1' O2' 114.8(10) . . ?
O1' Re1' O2' 111.5(13) . . ?
O4' Re1' O3' 106.7(14) . . ?
O1' Re1' O3' 108.1(14) . . ?
O2' Re1' O3' 100.3(13) . . ?
O5 Re2 O7 107.3(9) . . ?
O5 Re2 O6 119.2(9) . . ?
O7 Re2 O6 107.5(7) . . ?
O5 Re2 O8 112.4(10) . . ?
O7 Re2 O8 102.6(8) . . ?
O6 Re2 O8 106.5(8) . . ?
O5' Re2' O6' 114(2) . . ?
O5' Re2' O7' 111(2) . . ?
O6' Re2' O7' 111(2) . . ?
O5' Re2' O8' 107(2) . . ?
O6' Re2' O8' 108(2) . . ?
O7' Re2' O8' 105(2) . . ?
O11 Re3 O10 111.9(6) . . ?
O11 Re3 O9 111.1(6) . . ?
O10 Re3 O9 102.0(6) . . ?
O11 Re3 O12 112.4(8) . . ?
O10 Re3 O12 103.9(7) . . ?
O9 Re3 O12 114.8(7) . . ?
O10' Re3' O9' 107.3(6) . . ?
O10' Re3' O11' 119.5(5) . . ?
O9' Re3' O11' 123.8(7) . . ?
O10' Re3' O12' 106.2(6) . . ?
O9' Re3' O12' 97.5(7) . . ?
O11' Re3' O12' 97.6(6) . . ?
O11A Re3A O9A 110(2) . . ?
O11A Re3A O12A 132(3) . . ?
O9A Re3A O12A 100(2) . . ?
O11A Re3A O10A 109(2) . . ?
O9A Re3A O10A 105(2) . . ?
O12A Re3A O10A 98(2) . . ?
O16 Re4 O13 110.9(2) . . ?
O16 Re4 O15 109.0(2) . . ?
O13 Re4 O15 109.0(2) . . ?
O16 Re4 O14 108.4(2) . . ?
O13 Re4 O14 109.0(2) . . ?
O15 Re4 O14 110.6(2) . . ?
O3A S2A O4A 107.7(11) . . ?
O3A S2A N1A 120.6(9) . . ?
O4A S2A N1A 101.0(8) . . ?
O3A S2A C2A 116.8(10) . . ?
O4A S2A C2A 98.5(8) . . ?
N1A S2A C2A 108.5(8) . . ?
O1A S1A O2A 111.3(8) . . ?
O1A S1A N1A 102.6(7) . . ?
O2A S1A N1A 126.9(6) . . ?
O1A S1A C1A 116.8(7) . . ?
O2A S1A C1A 101.7(6) . . ?
N1A S1A C1A 97.8(6) . . ?
S2A N1A S1A 123.0(7) . . ?
F1A C1A F2A 104.9(10) . . ?
F1A C1A F3A 102.4(11) . . ?
F2A C1A F3A 106.8(11) . . ?
F1A C1A S1A 115.5(9) . . ?
F2A C1A S1A 118.9(10) . . ?
F3A C1A S1A 106.9(9) . . ?
F5A C2A F6A 109.3(14) . . ?
F5A C2A F4A 99.9(14) . . ?
F6A C2A F4A 105.0(13) . . ?
F5A C2A S2A 109.9(11) . . ?
F6A C2A S2A 116.2(12) . . ?
F4A C2A S2A 115.2(13) . . ?
O1H S1H O2H 116.7(14) . . ?
O1H S1H N1H 106.6(12) . . ?
O2H S1H N1H 102.8(12) . . ?
O1H S1H C1H 120.8(13) . . ?
O2H S1H C1H 101.2(11) . . ?
N1H S1H C1H 107.1(11) . . ?
O4H S2H O3H 124.0(17) . . ?
O4H S2H N1H 106.7(14) . . ?
O3H S2H N1H 110.3(13) . . ?
O4H S2H C2H 118.2(16) . . ?
O3H S2H C2H 95.8(12) . . ?
N1H S2H C2H 99.0(12) . . ?
S2H N1H S1H 132.6(12) . . ?
F2H C1H F1H 103.1(18) . . ?
F2H C1H F3H 95.0(17) . . ?
F1H C1H F3H 116.2(18) . . ?
F2H C1H S1H 105.5(15) . . ?
F1H C1H S1H 116.3(15) . . ?
F3H C1H S1H 116.3(15) . . ?
F5H C2H F4H 113(2) . . ?
F5H C2H F6H 98(2) . . ?
F4H C2H F6H 108(2) . . ?
F5H C2H S2H 122(2) . . ?
F4H C2H S2H 105.2(18) . . ?
F6H C2H S2H 109.3(18) . . ?
O2B S1B O1B 118.3(3) . . ?
O2B S1B N1B 107.7(4) . . ?
O1B S1B N1B 115.5(3) . . ?
O2B S1B C1B 103.3(3) . . ?
O1B S1B C1B 105.5(3) . . ?
N1B S1B C1B 104.9(4) . . ?
O4B S2B O3B 117.3(4) . . ?
O4B S2B N1B 111.5(4) . . ?
O3B S2B N1B 116.1(4) . . ?
O4B S2B C2B 104.8(3) . . ?
O3B S2B C2B 106.7(3) . . ?
N1B S2B C2B 97.6(4) . . ?
S2B N1B S1B 124.2(4) . . ?
F3B C1B F1B 109.7(6) . . ?
F3B C1B F2B 107.4(5) . . ?
F1B C1B F2B 107.7(6) . . ?
F3B C1B S1B 111.3(5) . . ?
F1B C1B S1B 109.1(4) . . ?
F2B C1B S1B 111.6(5) . . ?
F6B C2B F4B 109.0(6) . . ?
F6B C2B F5B 105.1(7) . . ?
F4B C2B F5B 106.8(6) . . ?
F6B C2B S2B 113.3(5) . . ?
F4B C2B S2B 113.8(5) . . ?
F5B C2B S2B 108.3(5) . . ?
O33 Re9 O36 115(2) . . ?
O33 Re9 O35 110(2) . . ?
O36 Re9 O35 108(2) . . ?
O33 Re9 O34 107(2) . . ?
O36 Re9 O34 108(2) . . ?
O35 Re9 O34 108(2) . . ?
O1C S1C O2C 118.0(6) . . ?
O1C S1C N1C 109.6(6) . . ?
O2C S1C N1C 117.8(6) . . ?
O1C S1C C1C 101.7(6) . . ?
O2C S1C C1C 106.8(5) . . ?
N1C S1C C1C 99.8(6) . . ?
O4C S2C O3C 124.0(8) . . ?
O4C S2C N1C 99.4(7) . . ?
O3C S2C N1C 112.2(7) . . ?
O4C S2C C2C 108.9(8) . . ?
O3C S2C C2C 106.5(8) . . ?
N1C S2C C2C 104.2(6) . . ?
S1C N1C S2C 122.0(6) . . ?
F3C C1C F2C 111.0(10) . . ?
F3C C1C F1C 112.4(10) . . ?
F2C C1C F1C 106.6(10) . . ?
F3C C1C S1C 111.9(8) . . ?
F2C C1C S1C 107.6(8) . . ?
F1C C1C S1C 107.1(7) . . ?
F4C C2C F5C 114.4(13) . . ?
F4C C2C F6C 106.0(13) . . ?
F5C C2C F6C 113.4(14) . . ?
F4C C2C S2C 111.0(10) . . ?
F5C C2C S2C 111.3(11) . . ?
F6C C2C S2C 99.8(9) . . ?
O1G S1G O2G 109.9(14) . . ?
O1G S1G N1G 134.4(14) . . ?
O2G S1G N1G 108.5(12) . . ?
O1G S1G C1G 102.6(12) . . ?
O2G S1G C1G 97.9(11) . . ?
N1G S1G C1G 95.6(11) . . ?
O3G S2G O4G 114.6(19) . . ?
O3G S2G N1G 133.8(19) . . ?
O4G S2G N1G 98.1(15) . . ?
O3G S2G C2G 98.7(15) . . ?
O4G S2G C2G 108.4(17) . . ?
N1G S2G C2G 100.8(13) . . ?
S1G N1G S2G 120.9(12) . . ?
F2G C1G F1G 117.7(17) . . ?
F2G C1G F3G 105.1(17) . . ?
F1G C1G F3G 96.5(16) . . ?
F2G C1G S1G 119.1(14) . . ?
F1G C1G S1G 109.6(13) . . ?
F3G C1G S1G 105.2(13) . . ?
F5G C2G F4G 124(2) . . ?
F5G C2G F6G 107(2) . . ?
F4G C2G F6G 108(2) . . ?
F5G C2G S2G 107.7(19) . . ?
F4G C2G S2G 104.8(14) . . ?
F6G C2G S2G 103.4(17) . . ?
O2E S1E O1E 120.0(4) . . ?
O2E S1E N1E 109.5(4) . . ?
O1E S1E N1E 115.2(4) . . ?
O2E S1E C1E 104.5(5) . . ?
O1E S1E C1E 104.8(4) . . ?
N1E S1E C1E 100.0(4) . . ?
O4E S2E O3E 119.1(5) . . ?
O4E S2E N1E 107.9(4) . . ?
O3E S2E N1E 116.7(5) . . ?
O4E S2E C2E 103.5(6) . . ?
O3E S2E C2E 105.5(6) . . ?
N1E S2E C2E 101.7(6) . . ?
S1E N1E S2E 128.0(5) . . ?
F1E C1E F2E 103.4(8) . . ?
F1E C1E F3E 109.6(8) . . ?
F2E C1E F3E 108.3(9) . . ?
F1E C1E S1E 110.1(7) . . ?
F2E C1E S1E 112.7(7) . . ?
F3E C1E S1E 112.3(7) . . ?
F4E C2E F5E 105.7(12) . . ?
F4E C2E F6E 111.2(12) . . ?
F5E C2E F6E 107.6(11) . . ?
F4E C2E S2E 115.5(9) . . ?
F5E C2E S2E 114.6(10) . . ?
F6E C2E S2E 102.0(9) . . ?
O2K S1K O1K 114.9(18) . . ?
O2K S1K N1K 105.6(15) . . ?
O1K S1K N1K 103.0(15) . . ?
O2K S1K C1K 119.9(16) . . ?
O1K S1K C1K 108.5(14) . . ?
N1K S1K C1K 102.7(12) . . ?
O3K S2K O4K 128(2) . . ?
O3K S2K N1K 106.5(17) . . ?
O4K S2K N1K 100.0(15) . . ?
O3K S2K C2K 97.9(17) . . ?
O4K S2K C2K 105.4(15) . . ?
N1K S2K C2K 121.1(14) . . ?
S2K N1K S1K 156.3(19) . . ?
F5K C2K F4K 105(2) . . ?
F5K C2K F6K 106(2) . . ?
F4K C2K F6K 111(2) . . ?
F5K C2K S2K 114(2) . . ?
F4K C2K S2K 116(2) . . ?
F6K C2K S2K 104.2(17) . . ?
F1K C1K F3K 121(2) . . ?
F1K C1K F2K 128(3) . . ?
F3K C1K F2K 100(2) . . ?
F1K C1K S1K 95.5(16) . . ?
F3K C1K S1K 105.6(19) . . ?
F2K C1K S1K 104.6(18) . . ?
O38 Re10 O39 115(2) . . ?
O38 Re10 O37 110(3) . . ?
O39 Re10 O37 107(3) . . ?
O38 Re10 O40 112(3) . . ?
O39 Re10 O40 108(2) . . ?
O37 Re10 O40 104(3) . . ?
O1F S1F O2F 124.0(8) . . ?
O1F S1F N1F 109.4(7) . . ?
O2F S1F N1F 97.9(7) . . ?
O1F S1F C1F 108.9(7) . . ?
O2F S1F C1F 105.7(7) . . ?
N1F S1F C1F 110.1(7) . . ?
O4F S2F O3F 115.8(7) . . ?
O4F S2F N1F 111.5(7) . . ?
O3F S2F N1F 92.7(7) . . ?
O4F S2F C2F 103.3(6) . . ?
O3F S2F C2F 118.8(8) . . ?
N1F S2F C2F 114.9(7) . . ?
S2F N1F S1F 135.5(9) . . ?
F1F C1F F2F 107.1(11) . . ?
F1F C1F F3F 106.4(10) . . ?
F2F C1F F3F 105.5(11) . . ?
F1F C1F S1F 116.0(9) . . ?
F2F C1F S1F 108.9(9) . . ?
F3F C1F S1F 112.4(8) . . ?
F6F C2F F4F 106.6(9) . . ?
F6F C2F F5F 103.8(9) . . ?
F4F C2F F5F 105.9(9) . . ?
F6F C2F S2F 110.7(9) . . ?
F4F C2F S2F 112.6(9) . . ?
F5F C2F S2F 116.5(9) . . ?
O2I S1I O1I 118.9(12) . . ?
O2I S1I N1I 104.3(11) . . ?
O1I S1I N1I 88.9(13) . . ?
O2I S1I C1I 104.5(9) . . ?
O1I S1I C1I 98.6(11) . . ?
N1I S1I C1I 141.8(11) . . ?
O3I S2I O4I 106.3(15) . . ?
O3I S2I N1I 111.1(14) . . ?
O4I S2I N1I 108.4(17) . . ?
O3I S2I C2I 129.1(15) . . ?
O4I S2I C2I 110.0(13) . . ?
N1I S2I C2I 89.9(11) . . ?
S1I N1I S2I 130.1(16) . . ?
F4I C2I F6I 110.7(18) . . ?
F4I C2I F5I 113.9(17) . . ?
F6I C2I F5I 104.5(17) . . ?
F4I C2I S2I 109.4(14) . . ?
F6I C2I S2I 102.2(14) . . ?
F5I C2I S2I 115.3(15) . . ?
F1I C1I F2I 107.3(15) . . ?
F1I C1I F3I 106.3(15) . . ?
F2I C1I F3I 102.1(15) . . ?
F1I C1I S1I 114.1(12) . . ?
F2I C1I S1I 112.1(13) . . ?
F3I C1I S1I 114.0(13) . . ?
O19 Re5 O17 120.3(19) . . ?
O19 Re5 O18 111.7(12) . . ?
O17 Re5 O18 95.3(17) . . ?
O19 Re5 O20 101.3(12) . . ?
O17 Re5 O20 114.0(18) . . ?
O18 Re5 O20 115.0(13) . . ?
N1S C1S C2S 142(4) . . ?
N1S' C1S' C2S' 169(2) . . ?
N2S C3S C4S 171(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N2S' C3S' C4S' 161(4) . . ?
C3S' C4S' H4S4 109.5 . . ?
C3S' C4S' H4S5 109.5 . . ?
H4S4 C4S' H4S5 109.5 . . ?
C3S' C4S' H4S6 109.5 . . ?
H4S4 C4S' H4S6 109.5 . . ?
H4S5 C4S' H4S6 109.5 . . ?
C51S O1S C52S 114.8(8) . . ?
C51S C50S H50A 109.5 . . ?
C51S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C51S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
O1S C51S C50S 110.6(7) . . ?
O1S C51S H51A 109.5 . . ?
C50S C51S H51A 109.5 . . ?
O1S C51S H51B 109.5 . . ?
C50S C51S H51B 109.5 . . ?
H51A C51S H51B 108.1 . . ?
C53S C52S O1S 109.8(11) . . ?
C53S C52S H52A 109.7 . . ?
O1S C52S H52A 109.7 . . ?
C53S C52S H52B 109.7 . . ?
O1S C52S H52B 109.7 . . ?
H52A C52S H52B 108.2 . . ?
C52S C53S H53A 109.5 . . ?
C52S C53S H53B 109.5 . . ?
H53A C53S H53B 109.5 . . ?
C52S C53S H53C 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
C56S O2S C55S 115.7(7) . . ?
C55S C54S H54A 109.5 . . ?
C55S C54S H54B 109.5 . . ?
H54A C54S H54B 109.5 . . ?
C55S C54S H54C 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
C54S C55S O2S 109.0(6) . . ?
C54S C55S H55A 109.9 . . ?
O2S C55S H55A 109.9 . . ?
C54S C55S H55B 109.9 . . ?
O2S C55S H55B 109.9 . . ?
H55A C55S H55B 108.3 . . ?
O2S C56S C57S 111.3(8) . . ?
O2S C56S H56A 109.4 . . ?
C57S C56S H56A 109.4 . . ?
O2S C56S H56B 109.4 . . ?
C57S C56S H56B 109.4 . . ?
H56A C56S H56B 108.0 . . ?
C56S C57S H57A 109.5 . . ?
C56S C57S H57B 109.5 . . ?
H57A C57S H57B 109.5 . . ?
C56S C57S H57C 109.5 . . ?
H57A C57S H57C 109.5 . . ?
H57B C57S H57C 109.5 . . ?
O32 Re8 O30 111(2) . . ?
O32 Re8 O29 113(2) . . ?
O30 Re8 O29 113(2) . . ?
O32 Re8 O31 110(2) . . ?
O30 Re8 O31 106(2) . . ?
O29 Re8 O31 104.0(19) . . ?
N3S C5S C6S 164(3) . . ?
C5S C6S H6S1 110.0 . . ?
C5S C6S H6S2 108.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.9 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N3A C5A C6A 147(4) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
O1J S1J O2J 121.4(14) . . ?
O1J S1J N1J 107.7(12) . . ?
O2J S1J N1J 116.0(13) . . ?
O1J S1J C1J 101.0(12) . . ?
O2J S1J C1J 101.1(12) . . ?
N1J S1J C1J 107.4(12) . . ?
O3J S2J O4J 121.5(19) . . ?
O3J S2J N1J 105.4(17) . . ?
O4J S2J N1J 105.7(14) . . ?
O3J S2J C2J 115.2(18) . . ?
O4J S2J C2J 101.2(13) . . ?
N1J S2J C2J 106.8(12) . . ?
F3J C1J F1J 116(2) . . ?
F3J C1J F2J 102.7(19) . . ?
F1J C1J F2J 116(2) . . ?
F3J C1J S1J 110.5(15) . . ?
F1J C1J S1J 107.2(16) . . ?
F2J C1J S1J 104.4(16) . . ?
S1J N1J S2J 121.4(12) . . ?
F5J C2J F6J 110(2) . . ?
F5J C2J F4J 111(2) . . ?
F6J C2J F4J 106(2) . . ?
F5J C2J S2J 118.1(17) . . ?
F6J C2J S2J 105.8(17) . . ?
F4J C2J S2J 105.9(15) . . ?
N4S C7S C8S 172(2) . . ?
C7S C8S H8S1 109.4 . . ?
C7S C8S H8S2 109.6 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.4 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
O28 Re7 O25 120.2(16) . . ?
O28 Re7 O27 103.4(15) . . ?
O25 Re7 O27 106.5(15) . . ?
O28 Re7 O26 109.8(17) . . ?
O25 Re7 O26 109.3(16) . . ?
O27 Re7 O26 106.5(17) . . ?
O28' Re7' O26' 112.5(16) . . ?
O28' Re7' O25' 114.1(17) . . ?
O26' Re7' O25' 107.7(17) . . ?
O28' Re7' O27' 104.6(16) . . ?
O26' Re7' O27' 110.6(16) . . ?
O25' Re7' O27' 107.2(17) . . ?
C64S C65S H65A 109.5 . . ?
C64S C65S H65B 109.5 . . ?
H65A C65S H65B 109.5 . . ?
C64S C65S H65C 109.5 . . ?
H65A C65S H65C 109.5 . . ?
H65B C65S H65C 109.5 . . ?
O4S C62S C63S 116(2) . . ?
O4S C62S H62A 108.3 . . ?
C63S C62S H62A 108.3 . . ?
O4S C62S H62B 108.3 . . ?
C63S C62S H62B 108.3 . . ?
H62A C62S H62B 107.4 . . ?
C64S O4S C62S 115.3(17) . . ?
O4S C64S C65S 109.9(19) . . ?
O4S C64S H64A 109.7 . . ?
C65S C64S H64A 109.7 . . ?
O4S C64S H64B 109.7 . . ?
C65S C64S H64B 109.7 . . ?
H64A C64S H64B 108.2 . . ?
C62S C63S H63A 99.8 . . ?
C62S C63S H63B 108.5 . . ?
H63A C63S H63B 109.5 . . ?
C62S C63S H63C 119.5 . . ?
H63A C63S H63C 109.5 . . ?
H63B C63S H63C 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C5 N1 C1 C2 1.5(9) . . . . ?
Co1 N1 C1 C2 -177.9(5) . . . . ?
N1 C1 C2 C3 -2.5(11) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C3 C4 C9 179.4(7) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Co1 N1 C5 C4 179.0(5) . . . . ?
C1 N1 C5 C6 179.1(5) . . . . ?
Co1 N1 C5 C6 -1.4(6) . . . . ?
C3 C4 C5 N1 0.6(9) . . . . ?
C9 C4 C5 N1 179.7(6) . . . . ?
C3 C4 C5 C6 -179.0(6) . . . . ?
C9 C4 C5 C6 0.1(9) . . . . ?
C12 N2 C6 C7 -1.1(9) . . . . ?
Co1 N2 C6 C7 -179.7(5) . . . . ?
C12 N2 C6 C5 179.5(5) . . . . ?
Co1 N2 C6 C5 0.8(6) . . . . ?
N1 C5 C6 N2 0.5(7) . . . . ?
C4 C5 C6 N2 -179.9(5) . . . . ?
N1 C5 C6 C7 -178.9(5) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
N2 C6 C7 C10 -0.4(10) . . . . ?
C5 C6 C7 C10 179.0(6) . . . . ?
N2 C6 C7 C8 -179.9(6) . . . . ?
C5 C6 C7 C8 -0.5(10) . . . . ?
C6 C7 C8 C9 -0.5(12) . . . . ?
C10 C7 C8 C9 -179.9(8) . . . . ?
C7 C8 C9 C4 1.3(12) . . . . ?
C3 C4 C9 C8 177.9(8) . . . . ?
C5 C4 C9 C8 -1.1(11) . . . . ?
C6 C7 C10 C11 1.7(10) . . . . ?
C8 C7 C10 C11 -178.9(7) . . . . ?
C7 C10 C11 C12 -1.5(11) . . . . ?
C6 N2 C12 C11 1.3(9) . . . . ?
Co1 N2 C12 C11 180.0(5) . . . . ?
C6 N2 C12 C13 178.9(5) . . . . ?
Co1 N2 C12 C13 -2.5(6) . . . . ?
C10 C11 C12 N2 0.0(10) . . . . ?
C10 C11 C12 C13 -177.2(6) . . . . ?
C14 N3 C13 C12 -170.3(5) . . . . ?
Co1 N3 C13 C12 2.1(7) . . . . ?
N2 C12 C13 N3 0.0(8) . . . . ?
C11 C12 C13 N3 177.5(6) . . . . ?
C13 N3 C14 C19 -149.8(5) . . . . ?
Co1 N3 C14 C19 38.5(6) . . . . ?
C13 N3 C14 C15 34.6(7) . . . . ?
Co1 N3 C14 C15 -137.0(4) . . . . ?
C19 C14 C15 C16 1.9(8) . . . . ?
N3 C14 C15 C16 177.5(5) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C15 C16 C17 S1 175.8(4) . . . . ?
C201 S1 C17 C16 21.4(5) . . . . ?
C201 S1 C17 C18 -161.7(4) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
S1 C17 C18 C19 -175.7(4) . . . . ?
C15 C14 C19 C18 -1.7(8) . . . . ?
N3 C14 C19 C18 -177.3(5) . . . . ?
C17 C18 C19 C14 0.1(9) . . . . ?
C25 N4 C21 C22 0.7(14) . . . . ?
Co2 N4 C21 C22 -172.4(8) . . . . ?
N4 C21 C22 C23 -1.7(17) . . . . ?
C21 C22 C23 C24 2.6(18) . . . . ?
C22 C23 C24 C25 -2.4(15) . . . . ?
C22 C23 C24 C29 -179.3(10) . . . . ?
C21 N4 C25 C24 -0.6(11) . . . . ?
Co2 N4 C25 C24 173.8(6) . . . . ?
C21 N4 C25 C26 177.2(7) . . . . ?
Co2 N4 C25 C26 -8.4(7) . . . . ?
C23 C24 C25 N4 1.4(12) . . . . ?
C29 C24 C25 N4 178.6(7) . . . . ?
C23 C24 C25 C26 -176.4(8) . . . . ?
C29 C24 C25 C26 0.8(11) . . . . ?
C32 N5 C26 C27 0.1(9) . . . . ?
Co2 N5 C26 C27 -171.9(5) . . . . ?
C32 N5 C26 C25 -180.0(6) . . . . ?
Co2 N5 C26 C25 8.0(7) . . . . ?
N4 C25 C26 N5 0.9(8) . . . . ?
C24 C25 C26 N5 178.8(6) . . . . ?
N4 C25 C26 C27 -179.1(6) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
N5 C26 C27 C30 0.2(10) . . . . ?
C25 C26 C27 C30 -179.8(7) . . . . ?
N5 C26 C27 C28 179.7(6) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C30 C27 C28 C29 -178.3(9) . . . . ?
C26 C27 C28 C29 2.2(12) . . . . ?
C27 C28 C29 C24 -2.7(15) . . . . ?
C23 C24 C29 C28 178.0(10) . . . . ?
C25 C24 C29 C28 1.2(14) . . . . ?
C26 C27 C30 C31 -1.4(12) . . . . ?
C28 C27 C30 C31 179.1(8) . . . . ?
C27 C30 C31 C32 2.2(12) . . . . ?
C26 N5 C32 C31 0.8(10) . . . . ?
Co2 N5 C32 C31 172.5(5) . . . . ?
C26 N5 C32 C33 176.9(6) . . . . ?
Co2 N5 C32 C33 -11.3(8) . . . . ?
C30 C31 C32 N5 -2.0(11) . . . . ?
C30 C31 C32 C33 -177.6(7) . . . . ?
C34 N6 C33 C32 -173.3(5) . . . . ?
Co2 N6 C33 C32 0.9(8) . . . . ?
N5 C32 C33 N6 6.1(9) . . . . ?
C31 C32 C33 N6 -177.8(7) . . . . ?
C33 N6 C34 C35 36.5(8) . . . . ?
Co2 N6 C34 C35 -136.7(5) . . . . ?
C33 N6 C34 C39 -148.0(5) . . . . ?
Co2 N6 C34 C39 38.7(6) . . . . ?
C39 C34 C35 C36 4.3(8) . . . . ?
N6 C34 C35 C36 179.7(5) . . . . ?
C34 C35 C36 C37 -3.1(9) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C35 C36 C37 S2 177.9(4) . . . . ?
C204 S2 C37 C36 45.4(5) . . . . ?
C204 S2 C37 C38 -137.4(4) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
S2 C37 C38 C39 -176.9(4) . . . . ?
C37 C38 C39 C34 0.9(7) . . . . ?
C35 C34 C39 C38 -3.2(7) . . . . ?
N6 C34 C39 C38 -178.7(4) . . . . ?
C45 N7 C41 C42 -0.3(8) . . . . ?
Co3 N7 C41 C42 -172.6(4) . . . . ?
N7 C41 C42 C43 2.6(9) . . . . ?
C41 C42 C43 C44 -4.4(9) . . . . ?
C42 C43 C44 C45 4.0(8) . . . . ?
C42 C43 C44 C49 -177.9(6) . . . . ?
C41 N7 C45 C44 -0.1(7) . . . . ?
Co3 N7 C45 C44 173.6(4) . . . . ?
C41 N7 C45 C46 176.9(4) . . . . ?
Co3 N7 C45 C46 -9.4(5) . . . . ?
C43 C44 C45 N7 -1.7(8) . . . . ?
C49 C44 C45 N7 -180.0(5) . . . . ?
C43 C44 C45 C46 -178.6(5) . . . . ?
C49 C44 C45 C46 3.1(7) . . . . ?
C52 N8 C46 C47 2.0(7) . . . . ?
Co3 N8 C46 C47 -173.4(4) . . . . ?
C52 N8 C46 C45 -174.8(4) . . . . ?
Co3 N8 C46 C45 9.8(6) . . . . ?
N7 C45 C46 N8 0.5(6) . . . . ?
C44 C45 C46 N8 177.6(4) . . . . ?
N7 C45 C46 C47 -176.3(5) . . . . ?
C44 C45 C46 C47 0.9(7) . . . . ?
N8 C46 C47 C50 -2.1(8) . . . . ?
C45 C46 C47 C50 174.5(5) . . . . ?
N8 C46 C47 C48 179.7(5) . . . . ?
C45 C46 C47 C48 -3.7(8) . . . . ?
C46 C47 C48 C49 2.5(9) . . . . ?
C50 C47 C48 C49 -175.6(6) . . . . ?
C47 C48 C49 C44 1.6(9) . . . . ?
C43 C44 C49 C48 177.5(6) . . . . ?
C45 C44 C49 C48 -4.5(9) . . . . ?
C46 C47 C50 C51 0.1(9) . . . . ?
C48 C47 C50 C51 178.2(6) . . . . ?
C47 C50 C51 C52 1.9(10) . . . . ?
C46 N8 C52 C51 0.2(8) . . . . ?
Co3 N8 C52 C51 175.5(4) . . . . ?
C46 N8 C52 C53 176.9(4) . . . . ?
Co3 N8 C52 C53 -7.8(6) . . . . ?
C50 C51 C52 N8 -2.1(9) . . . . ?
C50 C51 C52 C53 -178.3(6) . . . . ?
C54 N9 C53 C52 -172.2(5) . . . . ?
Co3 N9 C53 C52 -0.3(6) . . . . ?
N8 C52 C53 N9 5.0(7) . . . . ?
C51 C52 C53 N9 -178.5(6) . . . . ?
C53 N9 C54 C59 42.9(7) . . . . ?
Co3 N9 C54 C59 -128.2(4) . . . . ?
C53 N9 C54 C55 -142.4(5) . . . . ?
Co3 N9 C54 C55 46.5(6) . . . . ?
C59 C54 C55 C56 -3.0(8) . . . . ?
N9 C54 C55 C56 -177.8(5) . . . . ?
C54 C55 C56 C57 1.5(8) . . . . ?
C55 C56 C57 C58 2.2(7) . . . . ?
C55 C56 C57 S3 -177.7(4) . . . . ?
C207 S3 C57 C58 14.5(5) . . . . ?
C207 S3 C57 C56 -165.6(4) . . . . ?
C56 C57 C58 C59 -4.5(7) . . . . ?
S3 C57 C58 C59 175.4(4) . . . . ?
C55 C54 C59 C58 0.8(7) . . . . ?
N9 C54 C59 C58 175.4(4) . . . . ?
C57 C58 C59 C54 3.0(7) . . . . ?
C65 N10 C61 C62 -1.8(7) . . . . ?
Co4 N10 C61 C62 -173.0(4) . . . . ?
N10 C61 C62 C63 2.1(8) . . . . ?
C61 C62 C63 C64 -2.0(8) . . . . ?
C62 C63 C64 C65 1.6(7) . . . . ?
C62 C63 C64 C69 -178.0(5) . . . . ?
C61 N10 C65 C64 1.4(7) . . . . ?
Co4 N10 C65 C64 174.4(4) . . . . ?
C61 N10 C65 C66 -179.2(4) . . . . ?
Co4 N10 C65 C66 -6.2(5) . . . . ?
C63 C64 C65 N10 -1.3(7) . . . . ?
C69 C64 C65 N10 178.3(5) . . . . ?
C63 C64 C65 C66 179.3(4) . . . . ?
C69 C64 C65 C66 -1.1(7) . . . . ?
C72 N11 C66 C67 0.6(7) . . . . ?
Co4 N11 C66 C67 -175.0(4) . . . . ?
C72 N11 C66 C65 179.7(4) . . . . ?
Co4 N11 C66 C65 4.1(5) . . . . ?
N10 C65 C66 N11 2.0(6) . . . . ?
C64 C65 C66 N11 -178.6(4) . . . . ?
N10 C65 C66 C67 -178.8(5) . . . . ?
C64 C65 C66 C67 0.6(7) . . . . ?
N11 C66 C67 C70 0.6(8) . . . . ?
C65 C66 C67 C70 -178.5(5) . . . . ?
N11 C66 C67 C68 178.3(5) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C66 C67 C68 C69 1.7(10) . . . . ?
C70 C67 C68 C69 179.2(7) . . . . ?
C67 C68 C69 C64 -2.4(10) . . . . ?
C63 C64 C69 C68 -178.4(6) . . . . ?
C65 C64 C69 C68 2.0(9) . . . . ?
C66 C67 C70 C71 -0.1(9) . . . . ?
C68 C67 C70 C71 -177.6(6) . . . . ?
C67 C70 C71 C72 -1.4(9) . . . . ?
C66 N11 C72 C71 -2.1(7) . . . . ?
Co4 N11 C72 C71 173.4(4) . . . . ?
C66 N11 C72 C73 178.4(4) . . . . ?
Co4 N11 C72 C73 -6.1(5) . . . . ?
C70 C71 C72 N11 2.6(8) . . . . ?
C70 C71 C72 C73 -178.1(5) . . . . ?
C74 N12 C73 C72 -172.1(4) . . . . ?
Co4 N12 C73 C72 -3.0(6) . . . . ?
N11 C72 C73 N12 5.8(6) . . . . ?
C71 C72 C73 N12 -173.6(5) . . . . ?
C73 N12 C74 C79 -134.7(6) . . . . ?
Co4 N12 C74 C79 56.9(6) . . . . ?
C73 N12 C74 C75 48.0(7) . . . . ?
Co4 N12 C74 C75 -120.3(5) . . . . ?
C79 C74 C75 C76 1.0(8) . . . . ?
N12 C74 C75 C76 178.2(5) . . . . ?
C74 C75 C76 C77 2.2(8) . . . . ?
C75 C76 C77 C78 -3.4(8) . . . . ?
C75 C76 C77 S4 175.9(4) . . . . ?
C210 S4 C77 C76 -4.1(5) . . . . ?
C210 S4 C77 C78 175.2(4) . . . . ?
C76 C77 C78 C79 1.5(9) . . . . ?
S4 C77 C78 C79 -177.8(5) . . . . ?
C75 C74 C79 C78 -2.8(9) . . . . ?
N12 C74 C79 C78 179.9(6) . . . . ?
C77 C78 C79 C74 1.6(10) . . . . ?
C85 N13 C81 C82 -1.4(9) . . . . ?
Co5 N13 C81 C82 -173.7(4) . . . . ?
N13 C81 C82 C83 -1.1(10) . . . . ?
C81 C82 C83 C84 2.0(11) . . . . ?
C82 C83 C84 C85 -0.4(12) . . . . ?
C82 C83 C84 C89 172.9(10) . . . . ?
C81 N13 C85 C84 3.1(9) . . . . ?
Co5 N13 C85 C84 177.1(6) . . . . ?
C81 N13 C85 C86 179.7(6) . . . . ?
Co5 N13 C85 C86 -6.3(7) . . . . ?
C83 C84 C85 N13 -2.2(11) . . . . ?
C89 C84 C85 N13 -176.4(8) . . . . ?
C83 C84 C85 C86 -178.7(7) . . . . ?
C89 C84 C85 C86 7.1(12) . . . . ?
C92 N14 C86 C87 1.9(13) . . . . ?
Co5 N14 C86 C87 -169.3(8) . . . . ?
C92 N14 C86 C85 -177.0(8) . . . . ?
Co5 N14 C86 C85 11.8(9) . . . . ?
N13 C85 C86 N14 -2.6(10) . . . . ?
C84 C85 C86 N14 174.1(7) . . . . ?
N13 C85 C86 C87 178.5(8) . . . . ?
C84 C85 C86 C87 -4.9(12) . . . . ?
N14 C86 C87 C90 -2.2(16) . . . . ?
C85 C86 C87 C90 176.7(10) . . . . ?
N14 C86 C87 C88 -178.4(9) . . . . ?
C85 C86 C87 C88 0.4(15) . . . . ?
C90 C87 C88 C89 -174.7(13) . . . . ?
C86 C87 C88 C89 1.2(18) . . . . ?
C87 C88 C89 C84 2(2) . . . . ?
C83 C84 C89 C88 -179.1(11) . . . . ?
C85 C84 C89 C88 -5.7(17) . . . . ?
C86 C87 C90 C91 1.4(19) . . . . ?
C88 C87 C90 C91 177.3(13) . . . . ?
C87 C90 C91 C92 0(2) . . . . ?
C86 N14 C92 C91 -0.7(14) . . . . ?
Co5 N14 C92 C91 170.2(9) . . . . ?
C86 N14 C92 C93 178.8(7) . . . . ?
Co5 N14 C92 C93 -10.3(10) . . . . ?
C90 C91 C92 N14 0.0(19) . . . . ?
C90 C91 C92 C93 -179.5(11) . . . . ?
C94 N15 C93 C92 -172.4(7) . . . . ?
Co5 N15 C93 C92 2.1(10) . . . . ?
N14 C92 C93 N15 4.7(12) . . . . ?
C91 C92 C93 N15 -175.8(11) . . . . ?
C93 N15 C94 C99 -137.1(8) . . . . ?
Co5 N15 C94 C99 49.0(8) . . . . ?
C93 N15 C94 C95 49.9(10) . . . . ?
Co5 N15 C94 C95 -123.9(5) . . . . ?
C99 C94 C95 C96 0.7(9) . . . . ?
N15 C94 C95 C96 173.7(6) . . . . ?
C94 C95 C96 C97 -0.5(9) . . . . ?
C95 C96 C97 C98 1.6(9) . . . . ?
C95 C96 C97 S5 179.1(4) . . . . ?
C213 S5 C97 C96 22.5(5) . . . . ?
C213 S5 C97 C98 -159.9(4) . . . . ?
C96 C97 C98 C99 -3.1(9) . . . . ?
S5 C97 C98 C99 179.1(5) . . . . ?
C97 C98 C99 C94 3.4(10) . . . . ?
N15 C94 C99 C98 -175.2(6) . . . . ?
C95 C94 C99 C98 -2.2(10) . . . . ?
C105 N16 C101 C102 -2.4(10) . . . . ?
Co1 N16 C101 C102 -176.0(5) . . . . ?
N16 C101 C102 C103 3.4(12) . . . . ?
C101 C102 C103 C104 -1.0(12) . . . . ?
C102 C103 C104 C105 -2.0(10) . . . . ?
C102 C103 C104 C109 178.0(7) . . . . ?
C101 N16 C105 C104 -0.9(8) . . . . ?
Co1 N16 C105 C104 174.0(4) . . . . ?
C101 N16 C105 C106 177.2(6) . . . . ?
Co1 N16 C105 C106 -8.0(6) . . . . ?
C103 C104 C105 N16 3.0(8) . . . . ?
C109 C104 C105 N16 -177.0(5) . . . . ?
C103 C104 C105 C106 -175.0(6) . . . . ?
C109 C104 C105 C106 5.0(8) . . . . ?
C112 N17 C106 C107 1.8(10) . . . . ?
Co1 N17 C106 C107 -166.9(5) . . . . ?
C112 N17 C106 C105 -175.7(6) . . . . ?
Co1 N17 C106 C105 15.6(6) . . . . ?
N16 C105 C106 N17 -4.1(7) . . . . ?
C104 C105 C106 N17 174.1(5) . . . . ?
N16 C105 C106 C107 178.4(6) . . . . ?
C104 C105 C106 C107 -3.5(9) . . . . ?
N17 C106 C107 C110 1.3(11) . . . . ?
C105 C106 C107 C110 178.6(7) . . . . ?
N17 C106 C107 C108 -177.6(6) . . . . ?
C105 C106 C107 C108 -0.3(11) . . . . ?
C106 C107 C108 C109 2.3(12) . . . . ?
C110 C107 C108 C109 -176.5(9) . . . . ?
C107 C108 C109 C104 -0.6(12) . . . . ?
C103 C104 C109 C108 176.9(8) . . . . ?
C105 C104 C109 C108 -3.1(10) . . . . ?
C106 C107 C110 C111 -2.1(13) . . . . ?
C108 C107 C110 C111 176.7(9) . . . . ?
C107 C110 C111 C112 0.0(14) . . . . ?
C106 N17 C112 C111 -4.1(11) . . . . ?
Co1 N17 C112 C111 164.3(7) . . . . ?
C106 N17 C112 C113 175.2(6) . . . . ?
Co1 N17 C112 C113 -16.4(8) . . . . ?
C110 C111 C112 N17 3.2(14) . . . . ?
C110 C111 C112 C113 -176.0(8) . . . . ?
C114 N18 C113 C112 -169.0(6) . . . . ?
Co1 N18 C113 C112 2.0(8) . . . . ?
N17 C112 C113 N18 8.6(10) . . . . ?
C111 C112 C113 N18 -172.1(8) . . . . ?
C113 N18 C114 C115 -134.5(6) . . . . ?
Co1 N18 C114 C115 55.3(7) . . . . ?
C113 N18 C114 C119 50.0(8) . . . . ?
Co1 N18 C114 C119 -120.2(5) . . . . ?
C119 C114 C115 C116 -0.2(9) . . . . ?
N18 C114 C115 C116 -175.8(5) . . . . ?
C114 C115 C116 C117 0.1(9) . . . . ?
C115 C116 C117 C118 0.9(8) . . . . ?
C115 C116 C117 S6 -177.2(5) . . . . ?
C221 S6 C117 C118 16.2(5) . . . . ?
C221 S6 C117 C116 -165.8(4) . . . . ?
C116 C117 C118 C119 -1.8(8) . . . . ?
S6 C117 C118 C119 176.0(4) . . . . ?
C115 C114 C119 C118 -0.7(8) . . . . ?
N18 C114 C119 C118 174.7(5) . . . . ?
C117 C118 C119 C114 1.7(8) . . . . ?
C125 N19 C121 C122 -0.7(9) . . . . ?
Co5 N19 C121 C122 -174.9(5) . . . . ?
N19 C121 C122 C123 1.1(10) . . . . ?
C121 C122 C123 C124 1.4(11) . . . . ?
C122 C123 C124 C125 -3.9(9) . . . . ?
C122 C123 C124 C129 -179.2(7) . . . . ?
C121 N19 C125 C124 -2.2(8) . . . . ?
Co5 N19 C125 C124 173.1(4) . . . . ?
C121 N19 C125 C126 179.1(5) . . . . ?
Co5 N19 C125 C126 -5.6(6) . . . . ?
C123 C124 C125 N19 4.5(8) . . . . ?
C129 C124 C125 N19 -179.9(5) . . . . ?
C123 C124 C125 C126 -176.8(5) . . . . ?
C129 C124 C125 C126 -1.2(8) . . . . ?
C132 N20 C126 C127 0.3(8) . . . . ?
Co5 N20 C126 C127 -168.9(4) . . . . ?
C132 N20 C126 C125 -177.5(5) . . . . ?
Co5 N20 C126 C125 13.3(6) . . . . ?
N19 C125 C126 N20 -4.1(7) . . . . ?
C124 C125 C126 N20 177.1(5) . . . . ?
N19 C125 C126 C127 178.1(5) . . . . ?
C124 C125 C126 C127 -0.6(8) . . . . ?
N20 C126 C127 C130 1.1(8) . . . . ?
C125 C126 C127 C130 178.7(5) . . . . ?
N20 C126 C127 C128 -177.4(5) . . . . ?
C125 C126 C127 C128 0.2(8) . . . . ?
C126 C127 C128 C129 2.2(9) . . . . ?
C130 C127 C128 C129 -176.1(6) . . . . ?
C127 C128 C129 C124 -4.3(10) . . . . ?
C123 C124 C129 C128 178.9(6) . . . . ?
C125 C124 C129 C128 3.8(9) . . . . ?
C126 C127 C130 C131 -1.3(8) . . . . ?
C128 C127 C130 C131 177.0(6) . . . . ?
C127 C130 C131 C132 0.2(9) . . . . ?
C126 N20 C132 C131 -1.5(8) . . . . ?
Co5 N20 C132 C131 167.7(4) . . . . ?
C126 N20 C132 C133 177.8(5) . . . . ?
Co5 N20 C132 C133 -13.0(6) . . . . ?
C130 C131 C132 N20 1.2(9) . . . . ?
C130 C131 C132 C133 -177.9(5) . . . . ?
C134 N21 C133 C132 -173.7(5) . . . . ?
Co5 N21 C133 C132 -3.8(6) . . . . ?
N20 C132 C133 N21 10.6(7) . . . . ?
C131 C132 C133 N21 -170.2(6) . . . . ?
C133 N21 C134 C139 48.1(8) . . . . ?
Co5 N21 C134 C139 -120.6(5) . . . . ?
C133 N21 C134 C135 -135.1(6) . . . . ?
Co5 N21 C134 C135 56.1(7) . . . . ?
C139 C134 C135 C136 -1.1(11) . . . . ?
N21 C134 C135 C136 -178.0(7) . . . . ?
C134 C135 C136 C137 2.4(12) . . . . ?
C135 C136 C137 C138 -0.8(11) . . . . ?
C135 C136 C137 S7 -178.6(6) . . . . ?
C224 S7 C137 C138 4.8(5) . . . . ?
C224 S7 C137 C136 -177.5(5) . . . . ?
C136 C137 C138 C139 -2.1(8) . . . . ?
S7 C137 C138 C139 175.5(4) . . . . ?
C135 C134 C139 C138 -1.7(9) . . . . ?
N21 C134 C139 C138 175.0(5) . . . . ?
C137 C138 C139 C134 3.4(8) . . . . ?
C145 N22 C141 C142 -0.5(9) . . . . ?
Co4 N22 C141 C142 -172.5(5) . . . . ?
N22 C141 C142 C143 1.1(11) . . . . ?
C141 C142 C143 C144 -0.2(12) . . . . ?
C142 C143 C144 C145 -1.1(11) . . . . ?
C142 C143 C144 C149 -177.9(8) . . . . ?
C141 N22 C145 C144 -0.9(9) . . . . ?
Co4 N22 C145 C144 172.4(5) . . . . ?
C141 N22 C145 C146 179.1(5) . . . . ?
Co4 N22 C145 C146 -7.6(6) . . . . ?
C143 C144 C145 N22 1.7(10) . . . . ?
C149 C144 C145 N22 178.9(6) . . . . ?
C143 C144 C145 C146 -178.3(6) . . . . ?
C149 C144 C145 C146 -1.2(9) . . . . ?
C152 N23 C146 C147 -0.2(9) . . . . ?
Co4 N23 C146 C147 -170.7(5) . . . . ?
C152 N23 C146 C145 -176.8(5) . . . . ?
Co4 N23 C146 C145 12.8(7) . . . . ?
N22 C145 C146 N23 -2.6(8) . . . . ?
C144 C145 C146 N23 177.5(5) . . . . ?
N22 C145 C146 C147 -179.1(6) . . . . ?
C144 C145 C146 C147 0.9(9) . . . . ?
N23 C146 C147 C150 1.3(11) . . . . ?
C145 C146 C147 C150 177.6(7) . . . . ?
N23 C146 C147 C148 -177.6(7) . . . . ?
C145 C146 C147 C148 -1.3(11) . . . . ?
C146 C147 C148 C149 2.2(13) . . . . ?
C150 C147 C148 C149 -176.6(9) . . . . ?
C147 C148 C149 C144 -2.6(13) . . . . ?
C145 C144 C149 C148 2.1(12) . . . . ?
C143 C144 C149 C148 178.9(8) . . . . ?
C146 C147 C150 C151 -3.0(13) . . . . ?
C148 C147 C150 C151 175.9(9) . . . . ?
C147 C150 C151 C152 3.4(13) . . . . ?
C146 N23 C152 C151 0.7(10) . . . . ?
Co4 N23 C152 C151 170.9(6) . . . . ?
C146 N23 C152 C153 174.2(5) . . . . ?
Co4 N23 C152 C153 -15.6(7) . . . . ?
C150 C151 C152 N23 -2.3(12) . . . . ?
C150 C151 C152 C153 -174.8(7) . . . . ?
C154 N24 C153 C152 -173.6(5) . . . . ?
Co4 N24 C153 C152 2.1(8) . . . . ?
N23 C152 C153 N24 7.9(9) . . . . ?
C151 C152 C153 N24 -178.9(7) . . . . ?
C153 N24 C154 C159 -149.7(6) . . . . ?
Co4 N24 C154 C159 35.3(7) . . . . ?
C153 N24 C154 C155 36.3(8) . . . . ?
Co4 N24 C154 C155 -138.7(5) . . . . ?
C159 C154 C155 C156 5.4(9) . . . . ?
N24 C154 C155 C156 179.3(5) . . . . ?
C154 C155 C156 C157 -3.8(9) . . . . ?
C155 C156 C157 C158 0.9(9) . . . . ?
C155 C156 C157 S8 176.0(5) . . . . ?
C227 S8 C157 C156 46.1(5) . . . . ?
C227 S8 C157 C158 -138.6(4) . . . . ?
C156 C157 C158 C159 0.5(8) . . . . ?
S8 C157 C158 C159 -174.9(4) . . . . ?
C155 C154 C159 C158 -4.0(8) . . . . ?
N24 C154 C159 C158 -178.1(5) . . . . ?
C157 C158 C159 C154 1.0(8) . . . . ?
C165 N25 C161 C162 1.4(10) . . . . ?
Co3 N25 C161 C162 -171.4(5) . . . . ?
N25 C161 C162 C163 0.4(12) . . . . ?
C161 C162 C163 C164 -1.7(13) . . . . ?
C162 C163 C164 C165 1.3(11) . . . . ?
C162 C163 C164 C169 -179.8(8) . . . . ?
C161 N25 C165 C164 -1.9(8) . . . . ?
Co3 N25 C165 C164 172.4(4) . . . . ?
C161 N25 C165 C166 176.4(5) . . . . ?
Co3 N25 C165 C166 -9.3(6) . . . . ?
C163 C164 C165 N25 0.6(9) . . . . ?
C169 C164 C165 N25 -178.4(6) . . . . ?
C163 C164 C165 C166 -177.7(6) . . . . ?
C169 C164 C165 C166 3.3(8) . . . . ?
C172 N26 C166 C167 0.9(7) . . . . ?
Co3 N26 C166 C167 -169.5(4) . . . . ?
C172 N26 C166 C165 178.9(4) . . . . ?
Co3 N26 C166 C165 8.5(5) . . . . ?
N25 C165 C166 N26 1.3(7) . . . . ?
C164 C165 C166 N26 179.8(5) . . . . ?
N25 C165 C166 C167 179.4(5) . . . . ?
C164 C165 C166 C167 -2.2(8) . . . . ?
N26 C166 C167 C170 -1.5(7) . . . . ?
C165 C166 C167 C170 -179.4(5) . . . . ?
N26 C166 C167 C168 179.0(5) . . . . ?
C165 C166 C167 C168 1.1(7) . . . . ?
C170 C167 C168 C169 179.4(6) . . . . ?
C166 C167 C168 C169 -1.1(8) . . . . ?
C167 C168 C169 C164 2.4(10) . . . . ?
C163 C164 C169 C168 177.6(7) . . . . ?
C165 C164 C169 C168 -3.5(10) . . . . ?
C166 C167 C170 C171 1.0(8) . . . . ?
C168 C167 C170 C171 -179.5(6) . . . . ?
C167 C170 C171 C172 -0.1(8) . . . . ?
C166 N26 C172 C171 0.2(7) . . . . ?
Co3 N26 C172 C171 170.2(4) . . . . ?
C166 N26 C172 C173 -179.4(4) . . . . ?
Co3 N26 C172 C173 -9.3(6) . . . . ?
C170 C171 C172 N26 -0.6(8) . . . . ?
C170 C171 C172 C173 178.9(5) . . . . ?
C174 N27 C173 C172 -174.3(4) . . . . ?
Co3 N27 C173 C172 0.7(6) . . . . ?
N26 C172 C173 N27 5.2(7) . . . . ?
C171 C172 C173 N27 -174.4(5) . . . . ?
C173 N27 C174 C175 40.3(7) . . . . ?
Co3 N27 C174 C175 -134.2(4) . . . . ?
C173 N27 C174 C179 -144.1(5) . . . . ?
Co3 N27 C174 C179 41.4(6) . . . . ?
C179 C174 C175 C176 2.6(7) . . . . ?
N27 C174 C175 C176 178.1(4) . . . . ?
C174 C175 C176 C177 0.2(7) . . . . ?
C175 C176 C177 C178 -2.5(8) . . . . ?
C175 C176 C177 S9 174.3(4) . . . . ?
C230 S9 C177 C176 23.4(5) . . . . ?
C230 S9 C177 C178 -159.7(4) . . . . ?
C176 C177 C178 C179 2.0(8) . . . . ?
S9 C177 C178 C179 -175.1(4) . . . . ?
C177 C178 C179 C174 0.8(8) . . . . ?
C175 C174 C179 C178 -3.1(8) . . . . ?
N27 C174 C179 C178 -178.7(5) . . . . ?
C185 N28 C181 C182 0.7(14) . . . . ?
Co2 N28 C181 C182 -176.4(7) . . . . ?
N28 C181 C182 C183 -1.6(17) . . . . ?
C181 C182 C183 C184 0.8(16) . . . . ?
C182 C183 C184 C189 -179.6(9) . . . . ?
C182 C183 C184 C185 0.6(13) . . . . ?
C181 N28 C185 C184 0.9(10) . . . . ?
Co2 N28 C185 C184 178.6(5) . . . . ?
C181 N28 C185 C186 178.5(7) . . . . ?
Co2 N28 C185 C186 -3.8(7) . . . . ?
C183 C184 C185 N28 -1.6(10) . . . . ?
C189 C184 C185 N28 178.6(7) . . . . ?
C183 C184 C185 C186 -179.2(6) . . . . ?
C189 C184 C185 C186 1.0(9) . . . . ?
C192 N29 C186 C187 1.9(8) . . . . ?
Co2 N29 C186 C187 -178.8(5) . . . . ?
C192 N29 C186 C185 -177.2(5) . . . . ?
Co2 N29 C186 C185 2.1(6) . . . . ?
N28 C185 C186 N29 1.4(8) . . . . ?
C184 C185 C186 N29 179.2(5) . . . . ?
N28 C185 C186 C187 -177.7(6) . . . . ?
C184 C185 C186 C187 0.0(9) . . . . ?
N29 C186 C187 C190 -2.5(10) . . . . ?
C185 C186 C187 C190 176.6(6) . . . . ?
N29 C186 C187 C188 -178.9(6) . . . . ?
C185 C186 C187 C188 0.2(10) . . . . ?
C186 C187 C188 C189 -1.5(12) . . . . ?
C190 C187 C188 C189 -177.6(8) . . . . ?
C187 C188 C189 C184 2.6(13) . . . . ?
C183 C184 C189 C188 177.8(9) . . . . ?
C185 C184 C189 C188 -2.4(12) . . . . ?
C186 C187 C190 C191 2.2(12) . . . . ?
C188 C187 C190 C191 178.4(8) . . . . ?
C187 C190 C191 C192 -1.5(12) . . . . ?
C186 N29 C192 C191 -1.1(8) . . . . ?
Co2 N29 C192 C191 179.7(5) . . . . ?
C186 N29 C192 C193 176.0(5) . . . . ?
Co2 N29 C192 C193 -3.3(6) . . . . ?
C190 C191 C192 N29 0.9(10) . . . . ?
C190 C191 C192 C193 -175.7(7) . . . . ?
C194 N30 C193 C192 -167.0(5) . . . . ?
Co2 N30 C193 C192 -3.0(6) . . . . ?
N29 C192 C193 N30 4.1(7) . . . . ?
C191 C192 C193 N30 -179.1(6) . . . . ?
C193 N30 C194 C195 -137.9(6) . . . . ?
Co2 N30 C194 C195 59.7(7) . . . . ?
C193 N30 C194 C199 48.8(7) . . . . ?
Co2 N30 C194 C199 -113.6(5) . . . . ?
C199 C194 C195 C196 -6.2(10) . . . . ?
N30 C194 C195 C196 -179.5(6) . . . . ?
C194 C195 C196 C197 6.1(11) . . . . ?
C195 C196 C197 C198 -3.2(10) . . . . ?
C195 C196 C197 S10 178.4(6) . . . . ?
C233 S10 C197 C198 -14.7(6) . . . . ?
C233 S10 C197 C196 163.5(5) . . . . ?
C196 C197 C198 C199 0.3(9) . . . . ?
S10 C197 C198 C199 178.6(4) . . . . ?
C197 C198 C199 C194 -0.5(8) . . . . ?
C195 C194 C199 C198 3.4(8) . . . . ?
N30 C194 C199 C198 176.8(5) . . . . ?
C17 S1 C201 C215 -132.9(4) . . . . ?
C17 S1 C201 C202 57.6(5) . . . . ?
C215 C201 C202 C216 10.1(7) . . . . ?
S1 C201 C202 C216 179.2(4) . . . . ?
C215 C201 C202 C203 -157.8(5) . . . . ?
S1 C201 C202 C203 11.4(7) . . . . ?
C216 C202 C203 C204 -11.4(7) . . . . ?
C201 C202 C203 C204 156.5(5) . . . . ?
C202 C203 C204 C205 0.8(8) . . . . ?
C202 C203 C204 S2 -167.8(4) . . . . ?
C37 S2 C204 C203 -147.2(4) . . . . ?
C37 S2 C204 C205 44.4(5) . . . . ?
C203 C204 C205 C217 10.6(7) . . . . ?
S2 C204 C205 C217 178.5(4) . . . . ?
C203 C204 C205 C206 -156.1(5) . . . . ?
S2 C204 C205 C206 11.7(7) . . . . ?
C217 C205 C206 C207 -9.2(7) . . . . ?
C204 C205 C206 C207 157.5(5) . . . . ?
C205 C206 C207 C208 -0.5(7) . . . . ?
C205 C206 C207 S3 -169.3(4) . . . . ?
C57 S3 C207 C206 -131.7(4) . . . . ?
C57 S3 C207 C208 59.3(4) . . . . ?
C206 C207 C208 C218 9.8(7) . . . . ?
S3 C207 C208 C218 178.3(4) . . . . ?
C206 C207 C208 C209 -158.1(5) . . . . ?
S3 C207 C208 C209 10.4(7) . . . . ?
C218 C208 C209 C210 -10.7(7) . . . . ?
C207 C208 C209 C210 157.0(5) . . . . ?
C208 C209 C210 C211 0.1(8) . . . . ?
C208 C209 C210 S4 -168.4(4) . . . . ?
C77 S4 C210 C209 -123.4(4) . . . . ?
C77 S4 C210 C211 68.0(5) . . . . ?
C209 C210 C211 C219 10.4(7) . . . . ?
S4 C210 C211 C219 178.4(4) . . . . ?
C209 C210 C211 C212 -158.1(5) . . . . ?
S4 C210 C211 C212 9.9(8) . . . . ?
C219 C211 C212 C213 -12.0(8) . . . . ?
C210 C211 C212 C213 156.5(6) . . . . ?
C211 C212 C213 C214 2.3(9) . . . . ?
C211 C212 C213 S5 -165.6(4) . . . . ?
C97 S5 C213 C212 -134.6(4) . . . . ?
C97 S5 C213 C214 57.6(5) . . . . ?
C212 C213 C214 C220 8.6(8) . . . . ?
S5 C213 C214 C220 175.5(4) . . . . ?
C212 C213 C214 C215 -157.1(5) . . . . ?
S5 C213 C214 C215 9.8(8) . . . . ?
C202 C201 C215 C214 -1.2(8) . . . . ?
S1 C201 C215 C214 -170.6(4) . . . . ?
C220 C214 C215 C201 -8.0(7) . . . . ?
C213 C214 C215 C201 157.5(5) . . . . ?
C203 C202 C216 C217 10.7(7) . . . . ?
C201 C202 C216 C217 -159.1(5) . . . . ?
C203 C202 C216 C220 159.7(5) . . . . ?
C201 C202 C216 C220 -10.1(7) . . . . ?
C206 C205 C217 C218 9.5(7) . . . . ?
C204 C205 C217 C218 -159.4(4) . . . . ?
C206 C205 C217 C216 157.3(4) . . . . ?
C204 C205 C217 C216 -11.6(7) . . . . ?
C202 C216 C217 C205 0.9(8) . . . . ?
C220 C216 C217 C205 -152.4(5) . . . . ?
C202 C216 C217 C218 152.6(5) . . . . ?
C220 C216 C217 C218 -0.7(5) . . . . ?
C209 C208 C218 C217 160.0(5) . . . . ?
C207 C208 C218 C217 -9.7(7) . . . . ?
C209 C208 C218 C219 11.0(7) . . . . ?
C207 C208 C218 C219 -158.7(4) . . . . ?
C205 C217 C218 C208 0.1(7) . . . . ?
C216 C217 C218 C208 -151.8(5) . . . . ?
C205 C217 C218 C219 152.8(5) . . . . ?
C216 C217 C218 C219 0.9(5) . . . . ?
C210 C211 C219 C220 -159.2(5) . . . . ?
C212 C211 C219 C220 11.1(7) . . . . ?
C210 C211 C219 C218 -10.3(7) . . . . ?
C212 C211 C219 C218 160.0(5) . . . . ?
C208 C218 C219 C211 -0.3(7) . . . . ?
C217 C218 C219 C211 -153.5(5) . . . . ?
C208 C218 C219 C220 152.4(5) . . . . ?
C217 C218 C219 C220 -0.8(5) . . . . ?
C215 C214 C220 C219 158.0(5) . . . . ?
C213 C214 C220 C219 -9.8(7) . . . . ?
C215 C214 C220 C216 8.3(7) . . . . ?
C213 C214 C220 C216 -159.5(5) . . . . ?
C211 C219 C220 C214 -0.1(8) . . . . ?
C218 C219 C220 C214 -152.9(5) . . . . ?
C211 C219 C220 C216 153.1(5) . . . . ?
C218 C219 C220 C216 0.3(6) . . . . ?
C202 C216 C220 C214 0.9(8) . . . . ?
C217 C216 C220 C214 154.1(5) . . . . ?
C202 C216 C220 C219 -152.9(5) . . . . ?
C217 C216 C220 C219 0.3(6) . . . . ?
C117 S6 C221 C235 -131.7(4) . . . . ?
C117 S6 C221 C222 61.7(5) . . . . ?
C235 C221 C222 C236 8.5(8) . . . . ?
S6 C221 C222 C236 174.3(4) . . . . ?
C235 C221 C222 C223 -157.0(5) . . . . ?
S6 C221 C222 C223 8.8(8) . . . . ?
C236 C222 C223 C224 -8.9(7) . . . . ?
C221 C222 C223 C224 156.6(5) . . . . ?
C222 C223 C224 C225 -1.2(8) . . . . ?
C222 C223 C224 S7 -169.4(4) . . . . ?
C137 S7 C224 C223 -124.3(4) . . . . ?
C137 S7 C224 C225 67.6(4) . . . . ?
C223 C224 C225 C237 10.9(7) . . . . ?
S7 C224 C225 C237 178.6(3) . . . . ?
C223 C224 C225 C226 -157.7(5) . . . . ?
S7 C224 C225 C226 10.0(7) . . . . ?
C237 C225 C226 C227 -11.4(7) . . . . ?
C224 C225 C226 C227 157.1(5) . . . . ?
C225 C226 C227 C228 0.6(7) . . . . ?
C225 C226 C227 S8 -166.8(4) . . . . ?
C157 S8 C227 C226 -139.9(4) . . . . ?
C157 S8 C227 C228 52.7(4) . . . . ?
C226 C227 C228 C238 10.4(7) . . . . ?
S8 C227 C228 C238 177.2(4) . . . . ?
C226 C227 C228 C229 -157.9(5) . . . . ?
S8 C227 C228 C229 9.0(7) . . . . ?
C238 C228 C229 C230 -10.4(7) . . . . ?
C227 C228 C229 C230 157.8(5) . . . . ?
C228 C229 C230 C231 -0.1(8) . . . . ?
C228 C229 C230 S9 -171.6(4) . . . . ?
C177 S9 C230 C229 -131.5(4) . . . . ?
C177 S9 C230 C231 56.9(5) . . . . ?
C229 C230 C231 C239 10.1(7) . . . . ?
S9 C230 C231 C239 -178.7(4) . . . . ?
C229 C230 C231 C232 -156.8(5) . . . . ?
S9 C230 C231 C232 14.5(8) . . . . ?
C239 C231 C232 C233 -7.8(8) . . . . ?
C230 C231 C232 C233 158.8(5) . . . . ?
C231 C232 C233 C234 -2.9(9) . . . . ?
C231 C232 C233 S10 -169.9(4) . . . . ?
C197 S10 C233 C232 -120.6(5) . . . . ?
C197 S10 C233 C234 72.0(5) . . . . ?
C232 C233 C234 C240 12.4(8) . . . . ?
S10 C233 C234 C240 179.3(4) . . . . ?
C232 C233 C234 C235 -156.1(6) . . . . ?
S10 C233 C234 C235 10.8(8) . . . . ?
C222 C221 C235 C234 1.8(8) . . . . ?
S6 C221 C235 C234 -164.9(4) . . . . ?
C240 C234 C235 C221 -11.0(8) . . . . ?
C233 C234 C235 C221 157.2(6) . . . . ?
C223 C222 C236 C237 9.5(7) . . . . ?
C221 C222 C236 C237 -158.2(5) . . . . ?
C223 C222 C236 C240 158.1(5) . . . . ?
C221 C222 C236 C240 -9.5(7) . . . . ?
C226 C225 C237 C236 159.5(5) . . . . ?
C224 C225 C237 C236 -10.8(7) . . . . ?
C226 C225 C237 C238 11.1(6) . . . . ?
C224 C225 C237 C238 -159.2(4) . . . . ?
C222 C236 C237 C225 0.5(8) . . . . ?
C240 C236 C237 C225 -152.1(5) . . . . ?
C222 C236 C237 C238 152.4(5) . . . . ?
C240 C236 C237 C238 -0.2(5) . . . . ?
C229 C228 C238 C239 10.8(7) . . . . ?
C227 C228 C238 C239 -159.3(4) . . . . ?
C229 C228 C238 C237 159.0(4) . . . . ?
C227 C228 C238 C237 -11.1(7) . . . . ?
C225 C237 C238 C228 0.3(7) . . . . ?
C236 C237 C238 C228 -152.3(5) . . . . ?
C225 C237 C238 C239 152.8(4) . . . . ?
C236 C237 C238 C239 0.2(5) . . . . ?
C232 C231 C239 C240 8.6(7) . . . . ?
C230 C231 C239 C240 -160.2(5) . . . . ?
C232 C231 C239 C238 158.8(5) . . . . ?
C230 C231 C239 C238 -10.0(7) . . . . ?
C228 C238 C239 C231 -0.5(8) . . . . ?
C237 C238 C239 C231 -153.4(5) . . . . ?
C228 C238 C239 C240 152.9(5) . . . . ?
C237 C238 C239 C240 0.0(6) . . . . ?
C235 C234 C240 C239 158.4(5) . . . . ?
C233 C234 C240 C239 -11.8(7) . . . . ?
C235 C234 C240 C236 10.1(7) . . . . ?
C233 C234 C240 C236 -160.2(5) . . . . ?
C231 C239 C240 C234 1.6(8) . . . . ?
C238 C239 C240 C234 -152.3(5) . . . . ?
C231 C239 C240 C236 153.7(5) . . . . ?
C238 C239 C240 C236 -0.2(6) . . . . ?
C222 C236 C240 C234 0.2(8) . . . . ?
C237 C236 C240 C234 153.0(5) . . . . ?
C222 C236 C240 C239 -152.5(5) . . . . ?
C237 C236 C240 C239 0.3(6) . . . . ?
C255 C241 C242 C243 9(2) . . . . ?
C241 C242 C243 C244 -159.2(14) . . . . ?
C241 C242 C243 C257 1.4(19) . . . . ?
C257 C243 C244 C245 -8.7(17) . . . . ?
C242 C243 C244 C245 151.8(13) . . . . ?
C243 C244 C245 C246 -1.7(19) . . . . ?
C244 C245 C246 C247 -155.5(13) . . . . ?
C244 C245 C246 C258 13.2(16) . . . . ?
C258 C246 C247 C248 -9.7(19) . . . . ?
C245 C246 C247 C248 158.4(13) . . . . ?
C246 C247 C248 C249 0(2) . . . . ?
C247 C248 C249 C259 8.9(18) . . . . ?
C247 C248 C249 C250 -151.9(13) . . . . ?
C259 C249 C250 C251 -8.0(18) . . . . ?
C248 C249 C250 C251 152.7(13) . . . . ?
C249 C250 C251 C252 -2(2) . . . . ?
C250 C251 C252 C260 9.2(18) . . . . ?
C250 C251 C252 C253 -157.8(14) . . . . ?
C260 C252 C253 C254 -15(2) . . . . ?
C251 C252 C253 C254 151.9(14) . . . . ?
C252 C253 C254 C255 5(2) . . . . ?
C242 C241 C255 C256 -16(2) . . . . ?
C242 C241 C255 C254 154.7(14) . . . . ?
C253 C254 C255 C256 9.0(19) . . . . ?
C253 C254 C255 C241 -162.3(14) . . . . ?
C241 C255 C256 C260 159.0(12) . . . . ?
C254 C255 C256 C260 -13.3(18) . . . . ?
C241 C255 C256 C257 13.5(18) . . . . ?
C254 C255 C256 C257 -158.8(11) . . . . ?
C244 C243 C257 C258 6.8(16) . . . . ?
C242 C243 C257 C258 -157.2(11) . . . . ?
C244 C243 C257 C256 159.4(11) . . . . ?
C242 C243 C257 C256 -4.6(17) . . . . ?
C260 C256 C257 C258 2.9(13) . . . . ?
C255 C256 C257 C258 153.4(11) . . . . ?
C260 C256 C257 C243 -153.5(11) . . . . ?
C255 C256 C257 C243 -3.0(18) . . . . ?
C243 C257 C258 C259 154.6(11) . . . . ?
C256 C257 C258 C259 -1.8(13) . . . . ?
C243 C257 C258 C246 5.7(17) . . . . ?
C256 C257 C258 C246 -150.7(11) . . . . ?
C247 C246 C258 C257 155.5(11) . . . . ?
C245 C246 C258 C257 -14.9(15) . . . . ?
C247 C246 C258 C259 9.4(17) . . . . ?
C245 C246 C258 C259 -160.9(10) . . . . ?
C250 C249 C259 C258 155.4(11) . . . . ?
C248 C249 C259 C258 -9.0(17) . . . . ?
C250 C249 C259 C260 10.9(17) . . . . ?
C248 C249 C259 C260 -153.4(11) . . . . ?
C257 C258 C259 C249 -149.5(11) . . . . ?
C246 C258 C259 C249 0.3(17) . . . . ?
C257 C258 C259 C260 0.0(13) . . . . ?
C246 C258 C259 C260 149.8(10) . . . . ?
C253 C252 C260 C256 11.4(17) . . . . ?
C251 C252 C260 C256 -158.0(11) . . . . ?
C253 C252 C260 C259 163.0(11) . . . . ?
C251 C252 C260 C259 -6.4(16) . . . . ?
C255 C256 C260 C252 2.6(18) . . . . ?
C257 C256 C260 C252 152.0(11) . . . . ?
C255 C256 C260 C259 -152.3(12) . . . . ?
C257 C256 C260 C259 -2.9(12) . . . . ?
C249 C259 C260 C252 -3.8(18) . . . . ?
C258 C259 C260 C252 -153.4(11) . . . . ?
C249 C259 C260 C256 151.4(11) . . . . ?
C258 C259 C260 C256 1.9(12) . . . . ?
O3A S2A N1A S1A 42.3(15) . . . . ?
O4A S2A N1A S1A 160.7(10) . . . . ?
C2A S2A N1A S1A -96.3(11) . . . . ?
O1A S1A N1A S2A -127.5(10) . . . . ?
O2A S1A N1A S2A 1.7(14) . . . . ?
C1A S1A N1A S2A 112.7(10) . . . . ?
O1A S1A C1A F1A 172.5(10) . . . . ?
O2A S1A C1A F1A 51.2(11) . . . . ?
N1A S1A C1A F1A -79.1(11) . . . . ?
O1A S1A C1A F2A -61.5(14) . . . . ?
O2A S1A C1A F2A 177.1(11) . . . . ?
N1A S1A C1A F2A 46.9(12) . . . . ?
O1A S1A C1A F3A 59.3(12) . . . . ?
O2A S1A C1A F3A -62.1(10) . . . . ?
N1A S1A C1A F3A 167.6(10) . . . . ?
O3A S2A C2A F5A 177.3(14) . . . . ?
O4A S2A C2A F5A 62.4(15) . . . . ?
N1A S2A C2A F5A -42.3(15) . . . . ?
O3A S2A C2A F6A 52.5(19) . . . . ?
O4A S2A C2A F6A -62.4(16) . . . . ?
N1A S2A C2A F6A -167.0(13) . . . . ?
O3A S2A C2A F4A -70.9(18) . . . . ?
O4A S2A C2A F4A 174.2(15) . . . . ?
N1A S2A C2A F4A 69.6(15) . . . . ?
O4H S2H N1H S1H 8(3) . . . . ?
O3H S2H N1H S1H -129.5(19) . . . . ?
C2H S2H N1H S1H 131(2) . . . . ?
O1H S1H N1H S2H 151(2) . . . . ?
O2H S1H N1H S2H 27(2) . . . . ?
C1H S1H N1H S2H -79(2) . . . . ?
O1H S1H C1H F2H -29(2) . . . . ?
O2H S1H C1H F2H 102.0(18) . . . . ?
N1H S1H C1H F2H -150.7(16) . . . . ?
O1H S1H C1H F1H 85(2) . . . . ?
O2H S1H C1H F1H -144(2) . . . . ?
N1H S1H C1H F1H -37(2) . . . . ?
O1H S1H C1H F3H -132(2) . . . . ?
O2H S1H C1H F3H -2(2) . . . . ?
N1H S1H C1H F3H 105.5(19) . . . . ?
O4H S2H C2H F5H -75(3) . . . . ?
O3H S2H C2H F5H 59(3) . . . . ?
N1H S2H C2H F5H 170(2) . . . . ?
O4H S2H C2H F4H 56(3) . . . . ?
O3H S2H C2H F4H -170(2) . . . . ?
N1H S2H C2H F4H -59(2) . . . . ?
O4H S2H C2H F6H 172(2) . . . . ?
O3H S2H C2H F6H -54(2) . . . . ?
N1H S2H C2H F6H 57(2) . . . . ?
O4B S2B N1B S1B -76.8(7) . . . . ?
O3B S2B N1B S1B 61.1(8) . . . . ?
C2B S2B N1B S1B 174.0(6) . . . . ?
O2B S1B N1B S2B 137.6(6) . . . . ?
O1B S1B N1B S2B 2.8(8) . . . . ?
C1B S1B N1B S2B -112.9(6) . . . . ?
O2B S1B C1B F3B 179.2(5) . . . . ?
O1B S1B C1B F3B -55.9(5) . . . . ?
N1B S1B C1B F3B 66.5(5) . . . . ?
O2B S1B C1B F1B -59.6(6) . . . . ?
O1B S1B C1B F1B 65.3(5) . . . . ?
N1B S1B C1B F1B -172.3(5) . . . . ?
O2B S1B C1B F2B 59.3(5) . . . . ?
O1B S1B C1B F2B -175.9(4) . . . . ?
N1B S1B C1B F2B -53.4(5) . . . . ?
O4B S2B C2B F6B -51.0(7) . . . . ?
O3B S2B C2B F6B -176.0(6) . . . . ?
N1B S2B C2B F6B 63.7(7) . . . . ?
O4B S2B C2B F4B -176.2(6) . . . . ?
O3B S2B C2B F4B 58.7(6) . . . . ?
N1B S2B C2B F4B -61.5(6) . . . . ?
O4B S2B C2B F5B 65.2(6) . . . . ?
O3B S2B C2B F5B -59.9(6) . . . . ?
N1B S2B C2B F5B 179.9(6) . . . . ?
O1C S1C N1C S2C -139.0(8) . . . . ?
O2C S1C N1C S2C -0.2(10) . . . . ?
C1C S1C N1C S2C 114.7(8) . . . . ?
O4C S2C N1C S1C 169.4(8) . . . . ?
O3C S2C N1C S1C 36.6(11) . . . . ?
C2C S2C N1C S1C -78.3(9) . . . . ?
O1C S1C C1C F3C 176.1(9) . . . . ?
O2C S1C C1C F3C 51.8(10) . . . . ?
N1C S1C C1C F3C -71.3(10) . . . . ?
O1C S1C C1C F2C 54.0(10) . . . . ?
O2C S1C C1C F2C -70.4(10) . . . . ?
N1C S1C C1C F2C 166.5(9) . . . . ?
O1C S1C C1C F1C -60.3(9) . . . . ?
O2C S1C C1C F1C 175.4(8) . . . . ?
N1C S1C C1C F1C 52.3(9) . . . . ?
O4C S2C C2C F4C 46.5(14) . . . . ?
O3C S2C C2C F4C -177.6(12) . . . . ?
N1C S2C C2C F4C -58.8(13) . . . . ?
O4C S2C C2C F5C 175.2(12) . . . . ?
O3C S2C C2C F5C -49.0(14) . . . . ?
N1C S2C C2C F5C 69.9(13) . . . . ?
O4C S2C C2C F6C -64.9(12) . . . . ?
O3C S2C C2C F6C 71.0(12) . . . . ?
N1C S2C C2C F6C -170.2(10) . . . . ?
O1G S1G N1G S2G -157.9(19) . . . . ?
O2G S1G N1G S2G -12(2) . . . . ?
C1G S1G N1G S2G 88.4(19) . . . . ?
O3G S2G N1G S1G -54(3) . . . . ?
O4G S2G N1G S1G 170(2) . . . . ?
C2G S2G N1G S1G 60(2) . . . . ?
O1G S1G C1G F2G -80(2) . . . . ?
O2G S1G C1G F2G 167.6(19) . . . . ?
N1G S1G C1G F2G 58.1(18) . . . . ?
O1G S1G C1G F1G 59.9(19) . . . . ?
O2G S1G C1G F1G -52.6(18) . . . . ?
N1G S1G C1G F1G -162.2(15) . . . . ?
O1G S1G C1G F3G 162.7(17) . . . . ?
O2G S1G C1G F3G 50.1(17) . . . . ?
N1G S1G C1G F3G -59.4(15) . . . . ?
O3G S2G C2G F5G -67(3) . . . . ?
O4G S2G C2G F5G 52(3) . . . . ?
N1G S2G C2G F5G 155(2) . . . . ?
O3G S2G C2G F4G 66(2) . . . . ?
O4G S2G C2G F4G -174(2) . . . . ?
N1G S2G C2G F4G -71.7(19) . . . . ?
O3G S2G C2G F6G 180(2) . . . . ?
O4G S2G C2G F6G -61(2) . . . . ?
N1G S2G C2G F6G 42(2) . . . . ?
O2E S1E N1E S2E 119.9(6) . . . . ?
O1E S1E N1E S2E -19.0(8) . . . . ?
C1E S1E N1E S2E -130.7(7) . . . . ?
O4E S2E N1E S1E -169.4(6) . . . . ?
O3E S2E N1E S1E -32.1(9) . . . . ?
C2E S2E N1E S1E 82.1(7) . . . . ?
O2E S1E C1E F1E -61.0(8) . . . . ?
O1E S1E C1E F1E 66.1(8) . . . . ?
N1E S1E C1E F1E -174.3(7) . . . . ?
O2E S1E C1E F2E 53.9(9) . . . . ?
O1E S1E C1E F2E -179.0(7) . . . . ?
N1E S1E C1E F2E -59.4(9) . . . . ?
O2E S1E C1E F3E 176.6(7) . . . . ?
O1E S1E C1E F3E -56.3(8) . . . . ?
N1E S1E C1E F3E 63.3(8) . . . . ?
O4E S2E C2E F4E -177.4(10) . . . . ?
O3E S2E C2E F4E 56.7(11) . . . . ?
N1E S2E C2E F4E -65.5(11) . . . . ?
O4E S2E C2E F5E -54.1(12) . . . . ?
O3E S2E C2E F5E -180.0(10) . . . . ?
N1E S2E C2E F5E 57.8(11) . . . . ?
O4E S2E C2E F6E 61.9(9) . . . . ?
O3E S2E C2E F6E -64.0(9) . . . . ?
N1E S2E C2E F6E 173.7(7) . . . . ?
O3K S2K N1K S1K 115(5) . . . . ?
O4K S2K N1K S1K -20(6) . . . . ?
C2K S2K N1K S1K -135(5) . . . . ?
O2K S1K N1K S2K -18(6) . . . . ?
O1K S1K N1K S2K -139(5) . . . . ?
C1K S1K N1K S2K 108(5) . . . . ?
O3K S2K C2K F5K 160(3) . . . . ?
O4K S2K C2K F5K -67(3) . . . . ?
N1K S2K C2K F5K 45(3) . . . . ?
O3K S2K C2K F4K 37(3) . . . . ?
O4K S2K C2K F4K 170(3) . . . . ?
N1K S2K C2K F4K -78(3) . . . . ?
O3K S2K C2K F6K -85(3) . . . . ?
O4K S2K C2K F6K 48(2) . . . . ?
N1K S2K C2K F6K 160(2) . . . . ?
O2K S1K C1K F1K -59(3) . . . . ?
O1K S1K C1K F1K 76(2) . . . . ?
N1K S1K C1K F1K -176(2) . . . . ?
O2K S1K C1K F3K 65(3) . . . . ?
O1K S1K C1K F3K -161(2) . . . . ?
N1K S1K C1K F3K -52(2) . . . . ?
O2K S1K C1K F2K 169(2) . . . . ?
O1K S1K C1K F2K -56(2) . . . . ?
N1K S1K C1K F2K 53(2) . . . . ?
O4F S2F N1F S1F -55.0(15) . . . . ?
O3F S2F N1F S1F -174.2(13) . . . . ?
C2F S2F N1F S1F 62.1(15) . . . . ?
O1F S1F N1F S2F 6.5(16) . . . . ?
O2F S1F N1F S2F 136.9(13) . . . . ?
C1F S1F N1F S2F -113.1(13) . . . . ?
O1F S1F C1F F1F -51.6(13) . . . . ?
O2F S1F C1F F1F 173.1(11) . . . . ?
N1F S1F C1F F1F 68.3(12) . . . . ?
O1F S1F C1F F2F 69.2(11) . . . . ?
O2F S1F C1F F2F -66.1(11) . . . . ?
N1F S1F C1F F2F -170.9(10) . . . . ?
O1F S1F C1F F3F -174.3(10) . . . . ?
O2F S1F C1F F3F 50.4(12) . . . . ?
N1F S1F C1F F3F -54.3(11) . . . . ?
O4F S2F C2F F6F 66.0(10) . . . . ?
O3F S2F C2F F6F -164.1(10) . . . . ?
N1F S2F C2F F6F -55.7(12) . . . . ?
O4F S2F C2F F4F -174.8(9) . . . . ?
O3F S2F C2F F4F -44.9(12) . . . . ?
N1F S2F C2F F4F 63.5(12) . . . . ?
O4F S2F C2F F5F -52.2(12) . . . . ?
O3F S2F C2F F5F 77.7(12) . . . . ?
N1F S2F C2F F5F -173.9(10) . . . . ?
O2I S1I N1I S2I -147(2) . . . . ?
O1I S1I N1I S2I 94(3) . . . . ?
C1I S1I N1I S2I -9(4) . . . . ?
O3I S2I N1I S1I 10(3) . . . . ?
O4I S2I N1I S1I -107(3) . . . . ?
C2I S2I N1I S1I 142(3) . . . . ?
O3I S2I C2I F4I -95(2) . . . . ?
O4I S2I C2I F4I 38(2) . . . . ?
N1I S2I C2I F4I 147.5(19) . . . . ?
O3I S2I C2I F6I 147.6(18) . . . . ?
O4I S2I C2I F6I -80(2) . . . . ?
N1I S2I C2I F6I 30.1(17) . . . . ?
O3I S2I C2I F5I 35(2) . . . . ?
O4I S2I C2I F5I 167.8(19) . . . . ?
N1I S2I C2I F5I -83(2) . . . . ?
O2I S1I C1I F1I 178.6(15) . . . . ?
O1I S1I C1I F1I -58.5(17) . . . . ?
N1I S1I C1I F1I 41(3) . . . . ?
O2I S1I C1I F2I -59.2(16) . . . . ?
O1I S1I C1I F2I 63.7(17) . . . . ?
N1I S1I C1I F2I 163(2) . . . . ?
O2I S1I C1I F3I 56.2(17) . . . . ?
O1I S1I C1I F3I 179.2(16) . . . . ?
N1I S1I C1I F3I -82(3) . . . . ?
C52S O1S C51S C50S 176.0(7) . . . . ?
C51S O1S C52S C53S -176.9(9) . . . . ?
C56S O2S C55S C54S 174.7(6) . . . . ?
C55S O2S C56S C57S -177.4(6) . . . . ?
O1J S1J C1J F3J -71(2) . . . . ?
O2J S1J C1J F3J 55(2) . . . . ?
N1J S1J C1J F3J 176.6(17) . . . . ?
O1J S1J C1J F1J 56(2) . . . . ?
O2J S1J C1J F1J -179(2) . . . . ?
N1J S1J C1J F1J -57(2) . . . . ?
O1J S1J C1J F2J 179.4(18) . . . . ?
O2J S1J C1J F2J -55(2) . . . . ?
N1J S1J C1J F2J 66.8(19) . . . . ?
O1J S1J N1J S2J 157.7(18) . . . . ?
O2J S1J N1J S2J 18(3) . . . . ?
C1J S1J N1J S2J -94(2) . . . . ?
O3J S2J N1J S1J 27(3) . . . . ?
O4J S2J N1J S1J 157.0(19) . . . . ?
C2J S2J N1J S1J -96(2) . . . . ?
O3J S2J C2J F5J 63(3) . . . . ?
O4J S2J C2J F5J -70(2) . . . . ?
N1J S2J C2J F5J 180.0(19) . . . . ?
O3J S2J C2J F6J -60(3) . . . . ?
O4J S2J C2J F6J 167(2) . . . . ?
N1J S2J C2J F6J 57(2) . . . . ?
O3J S2J C2J F4J -172(2) . . . . ?
O4J S2J C2J F4J 55(2) . . . . ?
N1J S2J C2J F4J -55.0(19) . . . . ?
C63S C62S O4S C64S -180(4) . . . . ?
C62S O4S C64S C65S 178(2) . . . . ?
 
_refine_diff_density_max    2.084
_refine_diff_density_min   -2.264
_refine_diff_density_rms    0.136




