# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 1481859'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H240 N36 Ni4, 4(Cl O4)'
_chemical_formula_sum            'C192 H240 Cl4 N36 Ni4 O16'
_chemical_formula_weight         3684.84
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic'
_symmetry_space_group_name_H-M   I23
_symmetry_space_group_name_Hall  I223

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

_cell_length_a                   23.432(2)
_cell_length_b                   23.432(2)
_cell_length_c                   23.432(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12866(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4305
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      22.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3904
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9072
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11342
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3450
_reflns_number_gt                1935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(7)
_refine_ls_number_reflns         3450
_refine_ls_number_parameters     191
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.1512
_refine_ls_wR_factor_ref         0.3992
_refine_ls_wR_factor_gt          0.3731
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_restrained_S_all      1.344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2706(6) 0.8156(6) 1.0343(6) 0.104(5) Uani 1 1 d . . .
H1A H 0.3055 0.8007 1.0158 0.124 Uiso 1 1 calc R . .
H1B H 0.2628 0.7914 1.0681 0.124 Uiso 1 1 calc R . .
C2 C 0.2826(7) 0.8768(6) 1.0550(6) 0.101(4) Uani 1 1 d . . .
H2A H 0.2497 0.8904 1.0778 0.121 Uiso 1 1 calc R . .
H2B H 0.3165 0.8764 1.0803 0.121 Uiso 1 1 calc R . .
C3 C 0.2931(8) 0.9182(7) 1.0069(6) 0.116(5) Uani 1 1 d . . .
H3A H 0.3269 0.9055 0.9849 0.140 Uiso 1 1 calc R . .
H3B H 0.2599 0.9177 0.9808 0.140 Uiso 1 1 calc R . .
C4 C 0.3025(9) 0.9761(8) 1.0266(8) 0.134(6) Uani 1 1 d . . .
H4A H 0.3396 0.9779 1.0468 0.161 Uiso 1 1 calc R . .
H4B H 0.2723 0.9863 1.0543 0.161 Uiso 1 1 calc R . .
C5 C 0.2210(6) 0.8129(6) 0.9362(5) 0.087(3) Uani 1 1 d . . .
C6 C 0.1649(6) 0.8179(5) 1.0084(5) 0.093(4) Uani 1 1 d . . .
H6 H 0.1508 0.8197 1.0464 0.112 Uiso 1 1 calc R . .
C7 C 0.1327(6) 0.8232(5) 0.9589(6) 0.091(3) Uani 1 1 d . . .
H7 H 0.0925 0.8280 0.9564 0.109 Uiso 1 1 calc R . .
C8 C 0.2721(5) 0.8101(5) 0.9011(5) 0.088(4) Uani 1 1 d . . .
H8 H 0.3093 0.8037 0.9158 0.105 Uiso 1 1 calc R . .
C9 C 0.3097(5) 0.8168(6) 0.8041(5) 0.096(4) Uani 1 1 d D . .
H9 H 0.2970 0.7930 0.7710 0.115 Uiso 1 1 calc R . .
C10 C 0.3212(4) 0.8707(6) 0.7821(5) 0.121(4) Uani 1 1 d DU . .
C11 C 0.3376(7) 0.8760(6) 0.7247(7) 0.131(4) Uani 1 1 d DU . .
H11 H 0.3363 0.8432 0.7009 0.157 Uiso 1 1 calc R . .
C12 C 0.3552(8) 0.9260(7) 0.7020(8) 0.150(4) Uani 1 1 d DU . .
H12 H 0.3739 0.9275 0.6660 0.180 Uiso 1 1 calc R . .
C13 C 0.3449(9) 0.9756(8) 0.7338(8) 0.155(5) Uani 1 1 d DU . .
H13 H 0.3487 1.0119 0.7162 0.186 Uiso 1 1 calc R . .
C14 C 0.3291(8) 0.9725(7) 0.7905(8) 0.143(4) Uani 1 1 d DU . .
H14 H 0.3243 1.0064 0.8122 0.171 Uiso 1 1 calc R . .
C15 C 0.3204(7) 0.9204(5) 0.8153(7) 0.131(4) Uani 1 1 d DU . .
H15 H 0.3138 0.9178 0.8552 0.157 Uiso 1 1 calc R . .
C16 C 0.3664(5) 0.7904(6) 0.8251(6) 0.099(4) Uani 1 1 d . . .
H16A H 0.3591 0.7521 0.8404 0.149 Uiso 1 1 calc R . .
H16B H 0.3827 0.8145 0.8552 0.149 Uiso 1 1 calc R . .
H16C H 0.3933 0.7878 0.7932 0.149 Uiso 1 1 calc R . .
Cl1 Cl 0.81584(12) 0.81584(12) 0.81584(12) 0.0815(14) Uani 1 3 d S . .
N1 N 0.1716(4) 0.8201(4) 0.9131(4) 0.072(2) Uani 1 1 d . . .
N2 N 0.2210(5) 0.8094(5) 0.9927(5) 0.103(3) Uani 1 1 d . . .
N3 N 0.2605(4) 0.8175(4) 0.8453(4) 0.083(3) Uani 1 1 d . . .
Ni1 Ni 0.17347(6) 0.82653(6) 0.82653(6) 0.0790(10) Uani 1 3 d S . .
O1 O 0.8434(5) 0.8092(5) 0.7630(5) 0.124(4) Uani 1 1 d . . .
O2 O 0.8516(3) 0.8516(3) 0.8516(3) 0.091(4) Uani 1 3 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.524(19) . ?
C1 C2 1.54(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 1.68(3) 4_577 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.289(15) . ?
C5 N2 1.327(16) . ?
C5 C8 1.454(18) . ?
C6 N2 1.379(17) . ?
C6 C7 1.391(19) . ?
C6 H6 0.9500 . ?
C7 N1 1.408(14) . ?
C7 H7 0.9500 . ?
C8 N3 1.346(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(19) . ?
C9 N3 1.505(14) . ?
C9 C16 1.547(18) . ?
C9 H9 1.0000 . ?
C10 C15 1.400(14) . ?
C10 C11 1.404(14) . ?
C11 C12 1.353(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(17) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 O1 1.405(11) 5 ?
Cl1 O1 1.405(11) . ?
Cl1 O1 1.405(11) 9 ?
Cl1 O2 1.450(14) . ?
N1 Ni1 2.035(9) . ?
N3 Ni1 2.096(9) . ?
Ni1 N1 2.035(9) 10_656 ?
Ni1 N1 2.035(9) 7_665 ?
Ni1 N3 2.096(9) 10_656 ?
Ni1 N3 2.096(9) 7_665 ?

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 C1 C2 115.5(11) . . ?
N2 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N2 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 113.1(12) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 112.8(13) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C4 113(2) . 4_577 ?
C3 C4 H4A 109.0 . . ?
C4 C4 H4A 109.0 4_577 . ?
C3 C4 H4B 109.0 . . ?
C4 C4 H4B 109.0 4_577 . ?
H4A C4 H4B 107.8 . . ?
N1 C5 N2 115.3(11) . . ?
N1 C5 C8 120.5(10) . . ?
N2 C5 C8 124.2(12) . . ?
N2 C6 C7 107.9(11) . . ?
N2 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
C6 C7 N1 106.3(11) . . ?
C6 C7 H7 126.9 . . ?
N1 C7 H7 126.9 . . ?
N3 C8 C5 112.1(10) . . ?
N3 C8 H8 123.9 . . ?
C5 C8 H8 123.9 . . ?
C10 C9 N3 112.1(9) . . ?
C10 C9 C16 108.4(10) . . ?
N3 C9 C16 117.2(11) . . ?
C10 C9 H9 106.1 . . ?
N3 C9 H9 106.1 . . ?
C16 C9 H9 106.1 . . ?
C9 C10 C15 123.1(11) . . ?
C9 C10 C11 119.2(10) . . ?
C15 C10 C11 117.6(13) . . ?
C12 C11 C10 122.5(13) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 117.1(14) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C14 C13 C12 121.0(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.7(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.2(13) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 Cl1 O1 111.0(5) 5 . ?
O1 Cl1 O1 111.0(5) 5 9 ?
O1 Cl1 O1 111.0(5) . 9 ?
O1 Cl1 O2 107.9(5) 5 . ?
O1 Cl1 O2 107.9(5) . . ?
O1 Cl1 O2 107.9(5) 9 . ?
C5 N1 C7 105.5(10) . . ?
C5 N1 Ni1 114.1(7) . . ?
C7 N1 Ni1 140.3(8) . . ?
C5 N2 C6 104.9(11) . . ?
C5 N2 C1 129.3(12) . . ?
C6 N2 C1 122.8(11) . . ?
C8 N3 C9 117.9(10) . . ?
C8 N3 Ni1 114.4(8) . . ?
C9 N3 Ni1 127.6(8) . . ?
N1 Ni1 N1 93.1(3) 10_656 7_665 ?
N1 Ni1 N1 93.1(3) 10_656 . ?
N1 Ni1 N1 93.1(3) 7_665 . ?
N1 Ni1 N3 78.7(4) 10_656 10_656 ?
N1 Ni1 N3 91.4(4) 7_665 10_656 ?
N1 Ni1 N3 170.8(4) . 10_656 ?
N1 Ni1 N3 91.4(4) 10_656 . ?
N1 Ni1 N3 170.8(4) 7_665 . ?
N1 Ni1 N3 78.7(4) . . ?
N3 Ni1 N3 97.3(3) 10_656 . ?
N1 Ni1 N3 170.8(4) 10_656 7_665 ?
N1 Ni1 N3 78.7(4) 7_665 7_665 ?
N1 Ni1 N3 91.4(4) . 7_665 ?
N3 Ni1 N3 97.3(3) 10_656 7_665 ?
N3 Ni1 N3 97.3(3) . 7_665 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 419.1 16.4
2 -0.040 0.003 0.435 4350.5 5.4
3 0.500 0.500 0.500 419.0 16.4
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.219
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481860'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H240 N36 Ni4, 4(Cl O4)'
_chemical_formula_sum            'C192 H240 Cl4 N36 Ni4 O16'
_chemical_formula_weight         3684.84
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I 2 3  '
_symmetry_space_group_name_Hall  'I 2 2 3  '

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

_cell_length_a                   23.4359(5)
_cell_length_b                   23.4359(5)
_cell_length_c                   23.4359(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12872.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3826
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      25.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3904
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10160
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.29
_reflns_number_total             3725
_reflns_number_gt                2231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_number_reflns         3725
_refine_ls_number_parameters     263
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1120
_refine_ls_wR_factor_ref         0.3282
_refine_ls_wR_factor_gt          0.2942
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.8140(8) 0.8059(10) 0.6892(9) 0.074(3) Uani 0.52(2) 1 d PDU A 1
H5A H 0.7898 0.7723 0.6996 0.088 Uiso 0.52(2) 1 calc PR A 1
C6 C 0.8724(8) 0.7861(8) 0.6760(7) 0.076(2) Uani 0.52(2) 1 d PDU A 1
C7 C 0.8805(8) 0.7308(8) 0.6556(9) 0.081(3) Uani 0.52(2) 1 d PDU A 1
H7A H 0.8489 0.7055 0.6540 0.098 Uiso 0.52(2) 1 calc PR A 1
C8 C 0.9337(8) 0.7119(9) 0.6376(9) 0.087(3) Uani 0.52(2) 1 d PDU A 1
H8A H 0.9379 0.6762 0.6188 0.105 Uiso 0.52(2) 1 calc PR A 1
C9 C 0.9808(8) 0.7469(9) 0.6479(9) 0.090(3) Uani 0.52(2) 1 d PDU A 1
H9A H 1.0182 0.7330 0.6407 0.108 Uiso 0.52(2) 1 calc PR A 1
C10 C 0.9733(8) 0.8013(10) 0.6685(10) 0.088(3) Uani 0.52(2) 1 d PDU A 1
H10A H 1.0056 0.8251 0.6739 0.106 Uiso 0.52(2) 1 calc PR A 1
C11 C 0.9193(8) 0.8222(9) 0.6817(12) 0.083(3) Uani 0.52(2) 1 d PDU A 1
H11A H 0.9146 0.8604 0.6943 0.099 Uiso 0.52(2) 1 calc PR A 1
C12 C 0.7901(9) 0.8338(8) 0.6352(10) 0.066(4) Uani 0.52(2) 1 d PDU A 1
H12A H 0.7893 0.8057 0.6042 0.100 Uiso 0.52(2) 1 calc PR A 1
H12B H 0.8143 0.8660 0.6242 0.100 Uiso 0.52(2) 1 calc PR A 1
H12C H 0.7512 0.8475 0.6426 0.100 Uiso 0.52(2) 1 calc PR A 1
C5' C 0.8157(9) 0.8055(11) 0.6897(10) 0.074(3) Uani 0.48(2) 1 d PDU A 2
H5'A H 0.7917 0.7738 0.7050 0.089 Uiso 0.48(2) 1 calc PR A 2
C6' C 0.8709(8) 0.7760(9) 0.6797(7) 0.075(3) Uani 0.48(2) 1 d PDU A 2
C7' C 0.8705(8) 0.7179(8) 0.6667(10) 0.080(3) Uani 0.48(2) 1 d PDU A 2
H7'A H 0.8351 0.6985 0.6633 0.096 Uiso 0.48(2) 1 calc PR A 2
C8' C 0.9211(8) 0.6881(9) 0.6588(10) 0.086(3) Uani 0.48(2) 1 d PDU A 2
H8'A H 0.9213 0.6478 0.6545 0.103 Uiso 0.48(2) 1 calc PR A 2
C9' C 0.9715(8) 0.7198(10) 0.6574(10) 0.091(3) Uani 0.48(2) 1 d PDU A 2
H9'A H 1.0058 0.7017 0.6455 0.110 Uiso 0.48(2) 1 calc PR A 2
C10' C 0.9732(8) 0.7769(10) 0.6727(12) 0.087(3) Uani 0.48(2) 1 d PDU A 2
H10B H 1.0086 0.7956 0.6792 0.105 Uiso 0.48(2) 1 calc PR A 2
C11' C 0.9217(8) 0.8062(10) 0.6784(13) 0.083(3) Uani 0.48(2) 1 d PDU A 2
H11B H 0.9215 0.8467 0.6814 0.099 Uiso 0.48(2) 1 calc PR A 2
C12' C 0.7883(12) 0.8160(13) 0.6323(13) 0.087(5) Uani 0.48(2) 1 d PDU A 2
H12D H 0.7934 0.7823 0.6081 0.130 Uiso 0.48(2) 1 calc PR A 2
H12E H 0.8063 0.8491 0.6142 0.130 Uiso 0.48(2) 1 calc PR A 2
H12F H 0.7475 0.8235 0.6375 0.130 Uiso 0.48(2) 1 calc PR A 2
C1 C 0.8152(4) 0.9358(3) 0.7778(4) 0.072(2) Uani 1 1 d U . .
C2 C 0.8191(4) 1.0089(4) 0.8375(4) 0.080(2) Uani 1 1 d . . .
H2A H 0.8199 1.0464 0.8528 0.096 Uiso 1 1 calc R . .
C3 C 0.8237(4) 0.9598(4) 0.8667(4) 0.077(2) Uani 1 1 d . . .
H3A H 0.8288 0.9568 0.9068 0.093 Uiso 1 1 calc R . .
C4 C 0.8110(4) 0.8995(4) 0.7277(4) 0.078(3) Uani 1 1 d . A .
H4A H 0.8047 0.9141 0.6904 0.093 Uiso 1 1 calc R . .
C13 C 0.8150(4) 1.0327(4) 0.7299(5) 0.087(3) Uani 1 1 d . . .
H13A H 0.7908 1.0664 0.7377 0.105 Uiso 1 1 calc R . .
H13B H 0.7994 1.0131 0.6958 0.105 Uiso 1 1 calc R . .
C14 C 0.8766(4) 1.0526(4) 0.7173(5) 0.082(3) Uani 1 1 d . . .
H14A H 0.8763 1.0766 0.6826 0.099 Uiso 1 1 calc R . .
H14B H 0.8898 1.0767 0.7494 0.099 Uiso 1 1 calc R . .
C15 C 0.9189(5) 1.0050(4) 0.7089(5) 0.091(3) Uani 1 1 d . . .
H15A H 0.9164 0.9787 0.7419 0.110 Uiso 1 1 calc R . .
H15B H 0.9079 0.9832 0.6744 0.110 Uiso 1 1 calc R . .
C16 C 0.9786(4) 1.0234(4) 0.7025(6) 0.096(3) Uani 1 1 d . . .
H16A H 0.9878 1.0500 0.7340 0.115 Uiso 1 1 calc R . .
H16B H 0.9822 1.0449 0.6663 0.115 Uiso 1 1 calc R . .
N1 N 0.8198(3) 0.9138(3) 0.8288(3) 0.0652(16) Uani 1 1 d U . .
N2 N 0.8126(3) 0.9936(3) 0.7790(4) 0.081(2) Uani 1 1 d . . .
N3 N 0.8166(3) 0.8455(3) 0.7384(3) 0.0672(17) Uani 1 1 d D . .
Ni1 Ni 0.82643(4) 0.82643(4) 0.82643(4) 0.0670(6) Uani 0.33 1 d P A .
Cl1 Cl 0.18361(8) 0.81639(8) 0.81639(8) 0.0684(9) Uani 1 3 d S . .
O1 O 0.1572(3) 0.8097(3) 0.7624(3) 0.104(2) Uani 1 1 d . . .
O2 O 0.1479(2) 0.8521(2) 0.8521(2) 0.079(3) Uani 1 3 d S . .


_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
C5 N3 1.480(13) . ?
C5 C6 1.479(13) . ?
C5 C12 1.531(16) . ?
C5 H5A 1.0000 . ?
C6 C11 1.393(13) . ?
C6 C7 1.395(12) . ?
C7 C8 1.389(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(15) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5' N3 1.477(13) . ?
C5' C6' 1.485(13) . ?
C5' C12' 1.510(16) . ?
C5' H5'A 1.0000 . ?
C6' C11' 1.386(13) . ?
C6' C7' 1.395(13) . ?
C7' C8' 1.388(15) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.398(14) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.386(14) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.395(15) . ?
C10' H10B 0.9500 . ?
C11' H11B 0.9500 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C1 N1 1.306(11) . ?
C1 N2 1.357(11) . ?
C1 C4 1.452(12) . ?
C2 C3 1.344(13) . ?
C2 N2 1.425(12) . ?
C2 H2A 0.9500 . ?
C3 N1 1.400(10) . ?
C3 H3A 0.9500 . ?
C4 N3 1.298(11) . ?
C4 H4A 0.9500 . ?
C13 N2 1.471(12) . ?
C13 C14 1.547(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.471(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C16 1.49(2) 2_775 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N1 Ni1 2.053(7) . ?
N3 Ni1 2.123(7) . ?
Ni1 N1 2.053(7) 9 ?
Ni1 N1 2.053(7) 5 ?
Ni1 N3 2.123(7) 9 ?
Ni1 N3 2.123(7) 5 ?
Cl1 O1 1.418(7) 7_665 ?
Cl1 O1 1.418(7) 10_656 ?
Cl1 O1 1.418(7) . ?
Cl1 O2 1.450(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C5 C6 108.8(10) . . ?
N3 C5 C12 113.1(17) . . ?
C6 C5 C12 107.5(12) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C12 C5 H5A 109.1 . . ?
C11 C6 C7 119.3(12) . . ?
C11 C6 C5 121.4(10) . . ?
C7 C6 C5 119.3(10) . . ?
C8 C7 C6 121.5(13) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C7 C8 C9 118.0(13) . . ?
C7 C8 H8A 121.0 . . ?
C9 C8 H8A 121.0 . . ?
C10 C9 C8 120.3(14) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.4(13) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C6 118.9(12) . . ?
C10 C11 H11A 120.6 . . ?
C6 C11 H11A 120.6 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C5' C6' 113.9(11) . . ?
N3 C5' C12' 126(2) . . ?
C6' C5' C12' 107.8(12) . . ?
N3 C5' H5'A 101.6 . . ?
C6' C5' H5'A 101.6 . . ?
C12' C5' H5'A 101.6 . . ?
C11' C6' C7' 120.0(13) . . ?
C11' C6' C5' 120.9(11) . . ?
C7' C6' C5' 118.9(11) . . ?
C8' C7' C6' 121.0(13) . . ?
C8' C7' H7'A 119.5 . . ?
C6' C7' H7'A 119.5 . . ?
C7' C8' C9' 117.2(14) . . ?
C7' C8' H8'A 121.4 . . ?
C9' C8' H8'A 121.4 . . ?
C10' C9' C8' 122.1(14) . . ?
C10' C9' H9'A 118.9 . . ?
C8' C9' H9'A 118.9 . . ?
C9' C10' C11' 118.4(14) . . ?
C9' C10' H10B 120.8 . . ?
C11' C10' H10B 120.8 . . ?
C6' C11' C10' 119.6(13) . . ?
C6' C11' H11B 120.2 . . ?
C10' C11' H11B 120.2 . . ?
C5' C12' H12D 109.5 . . ?
C5' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C5' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N1 C1 N2 112.3(7) . . ?
N1 C1 C4 121.0(7) . . ?
N2 C1 C4 126.7(8) . . ?
C3 C2 N2 106.5(7) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
C2 C3 N1 109.3(8) . . ?
C2 C3 H3A 125.3 . . ?
N1 C3 H3A 125.3 . . ?
N3 C4 C1 114.1(8) . . ?
N3 C4 H4A 123.0 . . ?
C1 C4 H4A 123.0 . . ?
N2 C13 C14 111.8(7) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 114.6(8) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 114.9(8) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C16 115.1(11) . 2_775 ?
C15 C16 H16A 108.5 . . ?
C16 C16 H16A 108.5 2_775 . ?
C15 C16 H16B 108.5 . . ?
C16 C16 H16B 108.5 2_775 . ?
H16A C16 H16B 107.5 . . ?
C1 N1 C3 106.4(7) . . ?
C1 N1 Ni1 112.0(5) . . ?
C3 N1 Ni1 141.3(6) . . ?
C1 N2 C2 105.4(7) . . ?
C1 N2 C13 127.2(8) . . ?
C2 N2 C13 126.3(8) . . ?
C4 N3 C5 117.2(13) . . ?
C4 N3 C5' 117.9(14) . . ?
C5 N3 C5' 1.7(13) . . ?
C4 N3 Ni1 113.8(6) . . ?
C5 N3 Ni1 129.0(12) . . ?
C5' N3 Ni1 128.3(13) . . ?
N1 Ni1 N1 92.9(3) 9 5 ?
N1 Ni1 N1 92.9(3) 9 . ?
N1 Ni1 N1 92.9(3) 5 . ?
N1 Ni1 N3 91.6(3) 9 . ?
N1 Ni1 N3 170.9(3) 5 . ?
N1 Ni1 N3 79.0(2) . . ?
N1 Ni1 N3 79.0(2) 9 9 ?
N1 Ni1 N3 91.6(3) 5 9 ?
N1 Ni1 N3 170.9(3) . 9 ?
N3 Ni1 N3 97.0(2) . 9 ?
N1 Ni1 N3 170.9(3) 9 5 ?
N1 Ni1 N3 79.0(2) 5 5 ?
N1 Ni1 N3 91.6(3) . 5 ?
N3 Ni1 N3 97.0(2) . 5 ?
N3 Ni1 N3 97.0(2) 9 5 ?
O1 Cl1 O1 109.8(3) 7_665 10_656 ?
O1 Cl1 O1 109.8(3) 7_665 . ?
O1 Cl1 O1 109.8(3) 10_656 . ?
O1 Cl1 O2 109.1(3) 7_665 . ?
O1 Cl1 O2 109.1(3) 10_656 . ?
O1 Cl1 O2 109.1(3) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 409 51 ' '
2 -0.040 -0.014 0.435 4371 455 ' '
3 0.500 0.500 0.500 409 51 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.29
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481861'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H264 N36 Ni4 O12, 6(B F4)'
_chemical_formula_sum            'C204 H264 B6 F24 N36 Ni4 O12'
_chemical_formula_weight         4168.21
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '
_symmetry_space_group_name_Hall  'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   18.9274(16)
_cell_length_b                   19.8289(16)
_cell_length_c                   22.328(2)
_cell_angle_alpha                110.839(2)
_cell_angle_beta                 102.662(2)
_cell_angle_gamma                108.564(2)
_cell_volume                     6881.8(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6015
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      23.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2194
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48906
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.2488
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         23.66
_reflns_number_total             33113
_reflns_number_gt                14530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+2.8184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(17)
_refine_ls_number_reflns         33113
_refine_ls_number_parameters     2860
_refine_ls_number_restraints     6539
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11E C 0.2850(8) 0.5467(8) 0.8175(7) 0.054(4) Uani 1 1 d . . .
H11A H 0.3317 0.5756 0.8588 0.065 Uiso 1 1 calc R . .
B1A B 0.7752(7) 0.6450(8) 0.7002(7) 0.063(6) Uani 1 1 d D . .
C1A C 0.2550(7) 0.9114(7) 0.7841(7) 0.053(4) Uani 1 1 d . . .
H1AA H 0.3064 0.9492 0.8239 0.064 Uiso 1 1 calc R . .
H1AB H 0.2114 0.9233 0.7959 0.064 Uiso 1 1 calc R . .
C2A C 0.2387(8) 0.8255(7) 0.7685(7) 0.072(5) Uani 1 1 d . . .
H2AA H 0.2797 0.8126 0.7525 0.086 Uiso 1 1 calc R . .
H2AB H 0.1853 0.7884 0.7311 0.086 Uiso 1 1 calc R . .
C3A C 0.2411(8) 0.8136(7) 0.8359(7) 0.060(4) Uani 1 1 d U . .
H3AA H 0.2914 0.8561 0.8749 0.072 Uiso 1 1 calc R . .
H3AB H 0.1955 0.8199 0.8481 0.072 Uiso 1 1 calc R . .
C4A C 0.2364(9) 0.7336(7) 0.8263(7) 0.068(5) Uani 1 1 d U . .
H4AA H 0.2444 0.7330 0.8714 0.082 Uiso 1 1 calc R . .
H4AB H 0.1814 0.6925 0.7942 0.082 Uiso 1 1 calc R . .
C5A C 0.2729(8) 0.6623(7) 0.7254(7) 0.040(3) Uani 1 1 d U . .
C6A C 0.3698(7) 0.7385(8) 0.8316(7) 0.045(4) Uani 1 1 d . . .
H6AA H 0.3985 0.7721 0.8799 0.054 Uiso 1 1 calc R . .
C7A C 0.4024(7) 0.7128(7) 0.7840(6) 0.035(3) Uani 1 1 d U . .
H7AA H 0.4576 0.7244 0.7941 0.042 Uiso 1 1 calc R . .
C8A C 0.1982(7) 0.6247(8) 0.6705(7) 0.040(3) Uani 1 1 d . . .
H8AA H 0.1501 0.6239 0.6771 0.048 Uiso 1 1 calc R . .
C9A C 0.1271(8) 0.5555(9) 0.5477(7) 0.069(4) Uani 1 1 d U . .
H9AA H 0.1260 0.5068 0.5121 0.083 Uiso 1 1 calc R . .
C10A C 0.1426(10) 0.7182(12) 0.4547(10) 0.083(6) Uani 1 1 d U . .
C11A C 0.1602(8) 0.7414(11) 0.5278(9) 0.088(5) Uani 1 1 d U . .
H11B H 0.1744 0.7954 0.5585 0.105 Uiso 1 1 calc R . .
C12A C 0.1569(7) 0.6873(8) 0.5540(7) 0.056(4) Uani 1 1 d U . .
H12A H 0.1755 0.7088 0.6029 0.068 Uiso 1 1 calc R . .
C13A C 0.1322(8) 0.6136(9) 0.5204(8) 0.050(4) Uani 1 1 d U . .
C14A C 0.1088(8) 0.5831(10) 0.4479(9) 0.098(6) Uani 1 1 d . . .
H14A H 0.0893 0.5275 0.4186 0.117 Uiso 1 1 calc R . .
C15A C 0.1155(10) 0.6413(13) 0.4186(9) 0.097(6) Uani 1 1 d U . .
H15A H 0.0986 0.6202 0.3698 0.117 Uiso 1 1 calc R . .
C16A C 0.1744(12) 0.8398(13) 0.4597(10) 0.123(8) Uani 1 1 d . . .
H16A H 0.1712 0.8639 0.4283 0.185 Uiso 1 1 calc R . .
H16B H 0.2306 0.8618 0.4902 0.185 Uiso 1 1 calc R . .
H16C H 0.1426 0.8519 0.4877 0.185 Uiso 1 1 calc R . .
C17A C 0.0430(8) 0.5293(9) 0.5616(8) 0.078(5) Uani 1 1 d U . .
H17A H -0.0028 0.5053 0.5181 0.117 Uiso 1 1 calc R . .
H17B H 0.0425 0.5768 0.5955 0.117 Uiso 1 1 calc R . .
H17C H 0.0393 0.4903 0.5794 0.117 Uiso 1 1 calc R . .
C1B C 0.2593(7) 0.9211(6) 0.7193(6) 0.046(4) Uani 1 1 d . . .
H1BA H 0.2931 0.8967 0.7010 0.055 Uiso 1 1 calc R . .
H1BB H 0.2047 0.8930 0.6831 0.055 Uiso 1 1 calc R . .
C2B C 0.2952(7) 1.0101(7) 0.7374(7) 0.049(4) Uani 1 1 d . . .
H2BA H 0.2568 1.0316 0.7491 0.059 Uiso 1 1 calc R . .
H2BB H 0.3451 1.0389 0.7792 0.059 Uiso 1 1 calc R . .
C3B C 0.3148(7) 1.0282(8) 0.6808(7) 0.055(4) Uani 1 1 d . . .
H3BA H 0.3479 1.0012 0.6652 0.065 Uiso 1 1 calc R . .
H3BB H 0.2639 1.0047 0.6409 0.065 Uiso 1 1 calc R . .
C4B C 0.3575(7) 1.1139(7) 0.7006(7) 0.043(3) Uani 1 1 d . . .
H4BA H 0.3228 1.1406 0.7124 0.051 Uiso 1 1 calc R . .
H4BB H 0.3680 1.1194 0.6606 0.051 Uiso 1 1 calc R . .
C5B C 0.4487(7) 1.1931(7) 0.8269(7) 0.031(3) Uani 1 1 d . . .
C6B C 0.5004(7) 1.1476(7) 0.7586(7) 0.047(4) Uani 1 1 d . . .
H6BA H 0.5110 1.1240 0.7185 0.057 Uiso 1 1 calc R . .
C7B C 0.5489(7) 1.1790(7) 0.8222(7) 0.042(3) Uani 1 1 d U . .
H7BA H 0.6007 1.1803 0.8359 0.050 Uiso 1 1 calc R . .
C8B C 0.3903(7) 1.2095(7) 0.8540(7) 0.047(4) Uani 1 1 d . . .
H8BA H 0.3374 1.1940 0.8244 0.056 Uiso 1 1 calc R . .
C1C C 0.5496(8) 0.7591(9) 0.4767(8) 0.085(5) Uani 1 1 d U . .
H1CA H 0.5802 0.8157 0.5126 0.102 Uiso 1 1 calc R . .
H1CB H 0.5521 0.7569 0.4322 0.102 Uiso 1 1 calc R . .
C2C C 0.4687(7) 0.7316(9) 0.4709(7) 0.061(4) Uani 1 1 d U . .
H2CA H 0.4656 0.7258 0.5126 0.074 Uiso 1 1 calc R . .
H2CB H 0.4368 0.6780 0.4304 0.074 Uiso 1 1 calc R . .
C3C C 0.4322(9) 0.7863(8) 0.4631(7) 0.074(5) Uani 1 1 d U . .
H3CA H 0.4296 0.7869 0.4186 0.089 Uiso 1 1 calc R . .
H3CB H 0.4683 0.8414 0.5004 0.089 Uiso 1 1 calc R . .
C4C C 0.3476(9) 0.7645(9) 0.4654(8) 0.070(4) Uani 1 1 d U . .
H4CA H 0.3310 0.8068 0.4646 0.084 Uiso 1 1 calc R . .
H4CB H 0.3090 0.7137 0.4238 0.084 Uiso 1 1 calc R . .
C5C C 0.3281(7) 0.6921(9) 0.5341(7) 0.054(4) Uani 1 1 d . . .
C6C C 0.3741(7) 0.8178(8) 0.5893(8) 0.050(4) Uani 1 1 d U . .
H6CA H 0.3939 0.8730 0.6008 0.060 Uiso 1 1 calc R . .
C7C C 0.3697(8) 0.7860(9) 0.6324(9) 0.063(4) Uani 1 1 d . . .
H7CA H 0.3854 0.8169 0.6808 0.076 Uiso 1 1 calc R . .
C8C C 0.2960(8) 0.6063(9) 0.4830(7) 0.064(4) Uani 1 1 d . . .
H8CA H 0.2837 0.5907 0.4351 0.077 Uiso 1 1 calc R . .
C1D C 0.5929(8) 0.7039(9) 0.4973(8) 0.074(5) Uani 1 1 d . . .
H1DA H 0.5816 0.6968 0.5364 0.089 Uiso 1 1 calc R . .
H1DB H 0.5708 0.6503 0.4573 0.089 Uiso 1 1 calc R . .
C2D C 0.6839(8) 0.7475(8) 0.5173(7) 0.057(4) Uani 1 1 d . . .
H2DA H 0.6953 0.7470 0.4760 0.069 Uiso 1 1 calc R . .
H2DB H 0.7041 0.8040 0.5518 0.069 Uiso 1 1 calc R . .
C3D C 0.7262(8) 0.7073(7) 0.5470(7) 0.056(4) Uani 1 1 d U . .
H3DA H 0.7076 0.7010 0.5836 0.067 Uiso 1 1 calc R . .
H3DB H 0.7097 0.6529 0.5101 0.067 Uiso 1 1 calc R . .
C4D C 0.8118(7) 0.7477(8) 0.5755(7) 0.052(4) Uani 1 1 d . . .
H4DA H 0.8319 0.7460 0.5378 0.063 Uiso 1 1 calc R . .
H4DB H 0.8334 0.7196 0.5979 0.063 Uiso 1 1 calc R . .
C5D C 0.8550(7) 0.8917(7) 0.6144(7) 0.042(3) Uani 1 1 d . . .
C6D C 0.8416(7) 0.8490(7) 0.6924(7) 0.042(3) Uani 1 1 d U . .
H6DA H 0.8324 0.8151 0.7139 0.051 Uiso 1 1 calc R . .
C7D C 0.8595(6) 0.9303(8) 0.7196(7) 0.040(4) Uani 1 1 d . . .
H7DA H 0.8636 0.9623 0.7647 0.049 Uiso 1 1 calc R . .
C8D C 0.8612(8) 0.9028(9) 0.5564(7) 0.062(4) Uani 1 1 d . F .
H8DA H 0.8530 0.8598 0.5148 0.075 Uiso 1 1 calc R . .
C1E C 0.5698(6) 0.6019(7) 0.8588(6) 0.040(3) Uani 1 1 d . . .
H1EA H 0.6198 0.6494 0.8721 0.048 Uiso 1 1 calc R . .
H1EB H 0.5854 0.5656 0.8738 0.048 Uiso 1 1 calc R . .
C2E C 0.5278(6) 0.5588(6) 0.7799(6) 0.039(3) Uani 1 1 d . . .
H2EA H 0.4814 0.5078 0.7659 0.047 Uiso 1 1 calc R . .
H2EB H 0.5069 0.5925 0.7651 0.047 Uiso 1 1 calc R . .
C3E C 0.5816(6) 0.5415(6) 0.7444(6) 0.025(3) Uani 1 1 d . . .
H3EA H 0.5994 0.5047 0.7565 0.031 Uiso 1 1 calc R . .
H3EB H 0.6298 0.5919 0.7607 0.031 Uiso 1 1 calc R . .
C4E C 0.5415(7) 0.5045(7) 0.6675(7) 0.064(5) Uani 1 1 d . . .
H4EA H 0.5804 0.4956 0.6460 0.077 Uiso 1 1 calc R . .
H4EB H 0.4961 0.4518 0.6506 0.077 Uiso 1 1 calc R . .
C5E C 0.4366(8) 0.5502(8) 0.6358(6) 0.047(4) Uani 1 1 d . . .
C6E C 0.5557(7) 0.6271(7) 0.6480(7) 0.046(4) Uani 1 1 d . . .
H6EA H 0.6111 0.6494 0.6554 0.055 Uiso 1 1 calc R . .
C7E C 0.5047(8) 0.6583(7) 0.6372(6) 0.043(4) Uani 1 1 d . . .
H7EA H 0.5190 0.7081 0.6359 0.052 Uiso 1 1 calc R . .
C8E C 0.3670(9) 0.4846(7) 0.6315(7) 0.058(4) Uani 1 1 d . . .
H8EA H 0.3698 0.4397 0.6365 0.069 Uiso 1 1 calc R . .
C9E C 0.2288(8) 0.4390(11) 0.6188(9) 0.105(7) Uani 1 1 d . . .
H9EA H 0.1810 0.4332 0.5839 0.126 Uiso 1 1 calc R . .
C10E C 0.2085(10) 0.5384(7) 0.8196(8) 0.052(4) Uani 1 1 d . . .
C12E C 0.2898(7) 0.5111(7) 0.7532(7) 0.049(4) Uani 1 1 d . . .
H12B H 0.3398 0.5118 0.7516 0.059 Uiso 1 1 calc R . .
C13E C 0.2244(8) 0.4745(6) 0.6912(7) 0.043(3) Uani 1 1 d . . .
C14E C 0.1456(8) 0.4692(8) 0.6948(8) 0.060(4) Uani 1 1 d . . .
H14B H 0.0989 0.4451 0.6543 0.072 Uiso 1 1 calc R . .
C15E C 0.1433(8) 0.4995(8) 0.7574(9) 0.059(4) Uani 1 1 d . . .
H15B H 0.0925 0.4940 0.7599 0.070 Uiso 1 1 calc R . .
C16E C 0.2648(9) 0.6196(9) 0.9408(8) 0.093(6) Uani 1 1 d . . .
H16D H 0.2495 0.6399 0.9804 0.140 Uiso 1 1 calc R . .
H16E H 0.3001 0.6647 0.9367 0.140 Uiso 1 1 calc R . .
H16F H 0.2932 0.5877 0.9477 0.140 Uiso 1 1 calc R . .
C17E C 0.2282(8) 0.3497(9) 0.5971(9) 0.094(6) Uani 1 1 d . . .
H17D H 0.2304 0.3286 0.5509 0.141 Uiso 1 1 calc R . .
H17E H 0.1789 0.3131 0.5968 0.141 Uiso 1 1 calc R . .
H17F H 0.2751 0.3545 0.6307 0.141 Uiso 1 1 calc R . .
C1F C 0.5186(6) 0.6292(7) 0.8976(6) 0.042(4) Uani 1 1 d . . .
H1FA H 0.4893 0.6507 0.8726 0.051 Uiso 1 1 calc R . .
H1FB H 0.4778 0.5815 0.8955 0.051 Uiso 1 1 calc R . .
C2F C 0.5605(7) 0.6881(6) 0.9680(6) 0.042(4) Uani 1 1 d . . .
H2FA H 0.6051 0.7337 0.9712 0.051 Uiso 1 1 calc R . .
H2FB H 0.5842 0.6648 0.9947 0.051 Uiso 1 1 calc R . .
C3F C 0.5068(7) 0.7196(9) 1.0012(7) 0.056(4) Uani 1 1 d . . .
H3FA H 0.4630 0.6742 0.9993 0.067 Uiso 1 1 calc R . .
H3FB H 0.4819 0.7416 0.9739 0.067 Uiso 1 1 calc R . .
C4F C 0.5533(7) 0.7854(8) 1.0774(7) 0.067(5) Uani 1 1 d . . .
H4FA H 0.5174 0.8077 1.0939 0.081 Uiso 1 1 calc R . .
H4FB H 0.5700 0.7613 1.1066 0.081 Uiso 1 1 calc R . .
C5F C 0.7032(8) 0.8637(7) 1.1038(6) 0.037(3) Uani 1 1 d . . .
C6F C 0.6231(8) 0.9087(7) 1.0638(7) 0.042(3) Uani 1 1 d U . .
H6FA H 0.5764 0.9164 1.0497 0.051 Uiso 1 1 calc R . .
C7F C 0.6919(8) 0.9491(8) 1.0663(7) 0.046(4) Uani 1 1 d . . .
H7FA H 0.7058 0.9906 1.0531 0.055 Uiso 1 1 calc R . .
C8F C 0.7366(8) 0.8110(7) 1.1203(6) 0.042(3) Uani 1 1 d . . .
H8FA H 0.7053 0.7658 1.1242 0.050 Uiso 1 1 calc R . .
C9F C 0.8469(7) 0.7812(7) 1.1451(6) 0.038(3) Uani 1 1 d . . .
H9FA H 0.9047 0.8175 1.1753 0.046 Uiso 1 1 calc R . .
C10F C 0.8436(8) 0.6096(8) 0.9548(8) 0.053(4) Uani 1 1 d . . .
C11F C 0.7761(7) 0.6253(7) 0.9495(7) 0.050(4) Uani 1 1 d U . .
H11C H 0.7315 0.6006 0.9072 0.060 Uiso 1 1 calc R . .
C12F C 0.7796(6) 0.6808(7) 1.0120(7) 0.046(4) Uani 1 1 d . . .
H12C H 0.7355 0.6941 1.0099 0.055 Uiso 1 1 calc R . .
C13F C 0.8442(7) 0.7199(7) 1.0799(6) 0.036(3) Uani 1 1 d . . .
C14F C 0.9072(8) 0.7004(9) 1.0769(9) 0.068(5) Uani 1 1 d . . .
H14C H 0.9537 0.7272 1.1181 0.082 Uiso 1 1 calc R . .
C15F C 0.9083(8) 0.6441(8) 1.0178(9) 0.057(5) Uani 1 1 d . . .
H15C H 0.9517 0.6296 1.0204 0.069 Uiso 1 1 calc R . .
C16F C 0.7836(9) 0.5213(7) 0.8351(7) 0.087(5) Uani 1 1 d . . .
H16G H 0.7925 0.4841 0.7982 0.130 Uiso 1 1 calc R . .
H16H H 0.7795 0.5639 0.8242 0.130 Uiso 1 1 calc R . .
H16I H 0.7336 0.4923 0.8391 0.130 Uiso 1 1 calc R . .
C17F C 0.8108(9) 0.7355(8) 1.1817(8) 0.075(5) Uani 1 1 d . . .
H17G H 0.8117 0.7733 1.2248 0.112 Uiso 1 1 calc R . .
H17H H 0.8423 0.7075 1.1920 0.112 Uiso 1 1 calc R . .
H17I H 0.7551 0.6965 1.1516 0.112 Uiso 1 1 calc R . .
C1G C 0.8014(7) 1.3409(7) 0.8332(7) 0.045(4) Uani 1 1 d . . .
H1GA H 0.8242 1.3025 0.8339 0.054 Uiso 1 1 calc R . .
H1GB H 0.8411 1.3849 0.8299 0.054 Uiso 1 1 calc R . .
C2G C 0.7892(6) 1.3738(7) 0.8973(6) 0.035(3) Uani 1 1 d . . .
H2GA H 0.7443 1.3310 0.8971 0.042 Uiso 1 1 calc R . .
H2GB H 0.7724 1.4165 0.8984 0.042 Uiso 1 1 calc R . .
C3G C 0.8623(6) 1.4086(7) 0.9638(6) 0.044(4) Uani 1 1 d . . .
H3GA H 0.8809 1.3669 0.9620 0.053 Uiso 1 1 calc R . .
H3GB H 0.9064 1.4536 0.9655 0.053 Uiso 1 1 calc R . .
C4G C 0.8459(7) 1.4388(8) 1.0302(7) 0.056(4) Uani 1 1 d . . .
H4GA H 0.8950 1.4583 1.0706 0.067 Uiso 1 1 calc R . .
H4GB H 0.8322 1.4841 1.0349 0.067 Uiso 1 1 calc R . .
C5G C 0.7004(7) 1.3574(7) 1.0074(6) 0.041(3) Uani 1 1 d . . .
C6G C 0.7828(7) 1.3079(8) 1.0335(6) 0.049(4) Uani 1 1 d . . .
H6GA H 0.8293 1.2993 1.0459 0.058 Uiso 1 1 calc R . .
C7G C 0.7067(8) 1.2586(7) 1.0164(6) 0.047(4) Uani 1 1 d . . .
H7GA H 0.6909 1.2073 1.0148 0.057 Uiso 1 1 calc R . .
C8G C 0.6667(8) 1.4083(8) 0.9960(6) 0.047(4) Uani 1 1 d . . .
H8GA H 0.6992 1.4605 1.0034 0.056 Uiso 1 1 calc R . .
C9G C 0.5448(7) 1.4268(7) 0.9562(6) 0.040(3) Uani 1 1 d U . .
H9GA H 0.5020 1.4226 0.9761 0.047 Uiso 1 1 calc R . .
C10G C 0.4412(9) 1.3357(8) 0.7331(9) 0.064(4) Uani 1 1 d U . .
C11G C 0.5092(9) 1.3352(8) 0.7584(7) 0.064(4) Uani 1 1 d . . .
H11D H 0.5344 1.3160 0.7281 0.077 Uiso 1 1 calc R . .
C12G C 0.5496(8) 1.3646(7) 0.8349(8) 0.059(4) Uani 1 1 d . . .
H12D H 0.6007 1.3670 0.8548 0.071 Uiso 1 1 calc R . .
C13G C 0.5033(10) 1.3892(7) 0.8760(8) 0.060(4) Uani 1 1 d . . .
C14G C 0.4308(8) 1.3867(7) 0.8442(8) 0.048(4) Uani 1 1 d . . .
H14D H 0.4027 1.4041 0.8721 0.057 Uiso 1 1 calc R . .
C15G C 0.4008(8) 1.3633(9) 0.7823(10) 0.065(4) Uani 1 1 d U . .
H15D H 0.3500 1.3624 0.7640 0.077 Uiso 1 1 calc R . .
C16G C 0.4368(10) 1.2826(11) 0.6222(9) 0.096(6) Uani 1 1 d U . .
H16J H 0.4040 1.2675 0.5749 0.143 Uiso 1 1 calc R . .
H16K H 0.4400 1.2352 0.6246 0.143 Uiso 1 1 calc R . .
H16L H 0.4910 1.3232 0.6353 0.143 Uiso 1 1 calc R . .
C17G C 0.6033(10) 1.5167(9) 0.9879(8) 0.095(6) Uani 1 1 d . . .
H17J H 0.6269 1.5392 1.0383 0.143 Uiso 1 1 calc R . .
H17K H 0.5737 1.5456 0.9760 0.143 Uiso 1 1 calc R . .
H17L H 0.6461 1.5221 0.9695 0.143 Uiso 1 1 calc R . .
C1H C 0.7264(7) 1.2997(8) 0.7713(6) 0.047(4) Uani 1 1 d . . .
H1HA H 0.7094 1.3402 0.7658 0.057 Uiso 1 1 calc R . .
H1HB H 0.6836 1.2632 0.7788 0.057 Uiso 1 1 calc R . .
C2H C 0.7346(7) 1.2508(7) 0.7038(7) 0.050(4) Uani 1 1 d . . .
H2HA H 0.7704 1.2885 0.6921 0.059 Uiso 1 1 calc R . .
H2HB H 0.7605 1.2171 0.7120 0.059 Uiso 1 1 calc R . .
C3H C 0.6550(7) 1.1972(8) 0.6421(7) 0.053(4) Uani 1 1 d . . .
H3HA H 0.6335 1.2317 0.6294 0.064 Uiso 1 1 calc R . .
H3HB H 0.6163 1.1659 0.6565 0.064 Uiso 1 1 calc R . .
C4H C 0.6595(7) 1.1383(8) 0.5773(7) 0.053(4) Uani 1 1 d . F .
H4HA H 0.6049 1.1056 0.5409 0.064 Uiso 1 1 calc R . .
H4HB H 0.6938 1.1692 0.5598 0.064 Uiso 1 1 calc R . .
C5H C 0.7691(8) 1.0962(8) 0.6086(7) 0.048(4) Uani 1 1 d . F .
C6H C 0.6485(8) 1.0196(7) 0.5978(7) 0.046(4) Uani 1 1 d U F .
H6HA H 0.5928 0.9977 0.5899 0.056 Uiso 1 1 calc R . .
C7H C 0.7010(7) 0.9931(7) 0.6181(7) 0.047(4) Uani 1 1 d . F .
H7HA H 0.6878 0.9475 0.6262 0.056 Uiso 1 1 calc R . .
C8H C 0.8384(7) 1.1580(7) 0.6134(6) 0.040(3) Uani 1 1 d D . .
H8HA H 0.8348 1.1986 0.6016 0.048 Uiso 1 1 calc R A 9
C1I C 0.7000(7) 1.1717(7) 1.1941(7) 0.054(4) Uani 1 1 d . . .
H1IA H 0.7073 1.1772 1.2412 0.064 Uiso 1 1 calc R . .
H1IB H 0.6951 1.1179 1.1654 0.064 Uiso 1 1 calc R . .
C2I C 0.6225(7) 1.1740(8) 1.1656(7) 0.052(4) Uani 1 1 d . . .
H2IA H 0.6191 1.1774 1.1220 0.062 Uiso 1 1 calc R . .
H2IB H 0.6237 1.2239 1.1986 0.062 Uiso 1 1 calc R . .
C3I C 0.5462(7) 1.1041(7) 1.1511(7) 0.059(4) Uani 1 1 d U . .
H3IA H 0.5478 1.0535 1.1231 0.071 Uiso 1 1 calc R . .
H3IB H 0.5453 1.1050 1.1956 0.071 Uiso 1 1 calc R . .
C4I C 0.4696(7) 1.1044(8) 1.1137(8) 0.059(4) Uani 1 1 d . . .
H4IA H 0.4236 1.0544 1.1021 0.070 Uiso 1 1 calc R . .
H4IB H 0.4631 1.1498 1.1452 0.070 Uiso 1 1 calc R . .
C5I C 0.4871(7) 1.1780(7) 1.0444(7) 0.040(3) Uani 1 1 d . . .
C6I C 0.4598(7) 1.0501(9) 0.9893(8) 0.061(5) Uani 1 1 d . . .
H6IA H 0.4447 0.9957 0.9794 0.074 Uiso 1 1 calc R . .
C7I C 0.4782(6) 1.0836(8) 0.9475(7) 0.043(4) Uani 1 1 d . . .
H7IA H 0.4786 1.0568 0.9029 0.051 Uiso 1 1 calc R . .
C8I C 0.5091(7) 1.2510(8) 1.0883(8) 0.053(4) Uani 1 1 d . . .
H8IA H 0.5078 1.2627 1.1331 0.063 Uiso 1 1 calc R . .
C1J C 0.7686(6) 1.2278(7) 1.1982(6) 0.040(3) Uani 1 1 d U . .
H1JA H 0.7807 1.2811 1.2343 0.048 Uiso 1 1 calc R . .
H1JB H 0.7588 1.2297 1.1536 0.048 Uiso 1 1 calc R . .
C2J C 0.8415(7) 1.2108(8) 1.2149(7) 0.058(4) Uani 1 1 d . . .
H2JA H 0.8277 1.1560 1.1803 0.070 Uiso 1 1 calc R . .
H2JB H 0.8525 1.2115 1.2606 0.070 Uiso 1 1 calc R . .
C3J C 0.9217(7) 1.2713(7) 1.2164(7) 0.061(4) Uani 1 1 d . . .
H3JA H 0.9076 1.2793 1.1749 0.074 Uiso 1 1 calc R . .
H3JB H 0.9411 1.3236 1.2572 0.074 Uiso 1 1 calc R . .
C4J C 0.9900(6) 1.2489(7) 1.2187(7) 0.039(3) Uani 1 1 d . . .
H4JA H 1.0321 1.2868 1.2117 0.047 Uiso 1 1 calc R . .
H4JB H 1.0137 1.2530 1.2647 0.047 Uiso 1 1 calc R . .
C5J C 0.9369(7) 1.0993(8) 1.1678(7) 0.040(3) Uani 1 1 d . . .
C6J C 0.9467(7) 1.1458(8) 1.0984(9) 0.047(4) Uani 1 1 d . . .
H6JA H 0.9555 1.1805 1.0777 0.056 Uiso 1 1 calc R . .
C7J C 0.9176(7) 1.0715(9) 1.0673(8) 0.057(4) Uani 1 1 d . . .
H7JA H 0.9032 1.0425 1.0189 0.068 Uiso 1 1 calc R . .
C8J C 0.9332(7) 1.0859(7) 1.2298(7) 0.042(3) Uani 1 1 d . . .
H8JA H 0.9538 1.1300 1.2745 0.051 Uiso 1 1 calc R . .
C9J C 0.8907(8) 1.0020(7) 1.2768(7) 0.047(4) Uani 1 1 d . . .
H9JA H 0.9016 0.9546 1.2722 0.056 Uiso 1 1 calc R . .
C10J C 0.6401(9) 0.9327(8) 1.2519(7) 0.054(4) Uani 1 1 d . . .
C11J C 0.6791(9) 0.9979(9) 1.2436(8) 0.071(5) Uani 1 1 d . . .
H11E H 0.6520 1.0265 1.2307 0.085 Uiso 1 1 calc R . .
C12J C 0.7625(9) 1.0211(9) 1.2551(7) 0.065(4) Uani 1 1 d . . .
H12E H 0.7914 1.0677 1.2519 0.078 Uiso 1 1 calc R . .
C13J C 0.8042(9) 0.9781(7) 1.2712(7) 0.058(4) Uani 1 1 d . . .
C14J C 0.7626(8) 0.9123(8) 1.2795(7) 0.059(4) Uani 1 1 d U . .
H14E H 0.7890 0.8838 1.2932 0.071 Uiso 1 1 calc R . .
C15J C 0.6760(10) 0.8881(7) 1.2663(6) 0.068(5) Uani 1 1 d . . .
H15E H 0.6454 0.8409 1.2680 0.081 Uiso 1 1 calc R . .
C16J C 0.5237(9) 0.9496(8) 1.2304(7) 0.076(5) Uani 1 1 d . . .
H16M H 0.4674 0.9255 1.2252 0.115 Uiso 1 1 calc R . .
H16N H 0.5262 0.9513 1.1875 0.115 Uiso 1 1 calc R . .
H16O H 0.5511 1.0042 1.2686 0.115 Uiso 1 1 calc R . .
C17J C 0.9451(8) 1.0668(7) 1.3458(7) 0.058(4) Uani 1 1 d . . .
H17M H 1.0008 1.0823 1.3486 0.087 Uiso 1 1 calc R . .
H17N H 0.9381 1.0485 1.3804 0.087 Uiso 1 1 calc R . .
H17O H 0.9329 1.1130 1.3545 0.087 Uiso 1 1 calc R . .
C1K C 1.0615(7) 1.0530(7) 0.9479(7) 0.045(4) Uani 1 1 d . . .
H1KA H 1.1117 1.0705 0.9863 0.054 Uiso 1 1 calc R . .
H1KB H 1.0199 1.0566 0.9676 0.054 Uiso 1 1 calc R . .
C2K C 1.0757(7) 1.1080(9) 0.9152(7) 0.063(4) Uani 1 1 d . . .
H2KA H 1.0294 1.0842 0.8713 0.076 Uiso 1 1 calc R . .
H2KB H 1.1242 1.1125 0.9039 0.076 Uiso 1 1 calc R . .
C3K C 1.0877(9) 1.1983(7) 0.9651(7) 0.071(5) Uani 1 1 d . . .
H3KA H 1.0455 1.1933 0.9849 0.086 Uiso 1 1 calc R . .
H3KB H 1.1404 1.2266 1.0039 0.086 Uiso 1 1 calc R . .
C4K C 1.0837(8) 1.2475(8) 0.9281(7) 0.054(4) Uani 1 1 d . F .
H4KA H 1.0868 1.2990 0.9600 0.065 Uiso 1 1 calc R . .
H4KB H 1.1308 1.2596 0.9144 0.065 Uiso 1 1 calc R . .
C5K C 0.9959(9) 1.1631(8) 0.7993(8) 0.046(4) Uani 1 1 d . F .
C6K C 0.9376(8) 1.2076(8) 0.8700(8) 0.044(4) Uani 1 1 d . F .
H6KA H 0.9291 1.2352 0.9103 0.052 Uiso 1 1 calc R . .
C7K C 0.8840(8) 1.1619(9) 0.8064(8) 0.053(4) Uani 1 1 d . F .
H7KA H 0.8285 1.1501 0.7931 0.064 Uiso 1 1 calc R . .
C8K C 1.0536(7) 1.1479(8) 0.7724(8) 0.050(4) Uani 1 1 d . F .
H8KA H 1.1094 1.1728 0.7995 0.060 Uiso 1 1 calc R . .
C1L C 1.0348(6) 0.9685(8) 0.8971(7) 0.059(4) Uani 1 1 d . . .
H1LA H 1.0798 0.9623 0.8836 0.071 Uiso 1 1 calc R . .
H1LB H 0.9900 0.9532 0.8550 0.071 Uiso 1 1 calc R . .
C2L C 1.0081(6) 0.9159(8) 0.9292(7) 0.047(4) Uani 1 1 d . . .
H2LA H 0.9657 0.9253 0.9453 0.057 Uiso 1 1 calc R . .
H2LB H 1.0540 0.9302 0.9701 0.057 Uiso 1 1 calc R . .
C3L C 0.9755(7) 0.8275(9) 0.8788(7) 0.061(4) Uani 1 1 d . . .
H3LA H 1.0200 0.8180 0.8668 0.074 Uiso 1 1 calc R . .
H3LB H 0.9344 0.8157 0.8358 0.074 Uiso 1 1 calc R . .
C4L C 0.9350(8) 0.7631(8) 0.9068(8) 0.062(4) Uani 1 1 d . . .
H4LA H 0.9021 0.7084 0.8680 0.075 Uiso 1 1 calc R . .
H4LB H 0.9771 0.7619 0.9410 0.075 Uiso 1 1 calc R . .
C5L C 0.8967(8) 0.8414(7) 1.0029(7) 0.040(4) Uani 1 1 d . . .
C6L C 0.8071(9) 0.7771(8) 0.9015(8) 0.053(4) Uani 1 1 d . . .
H6LA H 0.7780 0.7436 0.8533 0.064 Uiso 1 1 calc R . .
C7L C 0.7822(8) 0.8180(9) 0.9475(8) 0.056(4) Uani 1 1 d U . .
H7LA H 0.7316 0.8196 0.9356 0.067 Uiso 1 1 calc R . .
C8L C 0.9669(8) 0.8708(7) 1.0646(7) 0.045(4) Uani 1 1 d . . .
H8LA H 1.0076 0.8532 1.0607 0.054 Uiso 1 1 calc R . .
C9L C 1.0427(8) 0.9593(7) 1.1835(8) 0.077(6) Uani 1 1 d . . .
H9LA H 1.0243 0.9586 1.2220 0.093 Uiso 1 1 calc R . .
C10L C 1.1685(8) 1.2052(7) 1.2236(8) 0.057(4) Uani 1 1 d . . .
C11L C 1.1370(7) 1.1466(8) 1.1594(7) 0.049(4) Uani 1 1 d . . .
H11F H 1.1414 1.1592 1.1227 0.059 Uiso 1 1 calc R . .
C12L C 1.0983(8) 1.0681(10) 1.1451(8) 0.067(5) Uani 1 1 d . . .
H12F H 1.0789 1.0266 1.0993 0.080 Uiso 1 1 calc R . .
C13L C 1.0869(9) 1.0481(10) 1.2011(9) 0.070(5) Uani 1 1 d . . .
C14L C 1.1245(8) 1.1151(10) 1.2672(8) 0.070(5) Uani 1 1 d . . .
H14F H 1.1246 1.1058 1.3061 0.084 Uiso 1 1 calc R . .
C15L C 1.1592(8) 1.1887(9) 1.2781(8) 0.071(5) Uani 1 1 d . . .
H15F H 1.1783 1.2315 1.3232 0.085 Uiso 1 1 calc R . .
C16L C 1.2000(8) 1.3049(7) 1.1885(8) 0.066(4) Uani 1 1 d U . .
H16P H 1.2289 1.3632 1.2076 0.100 Uiso 1 1 calc R . .
H16Q H 1.1434 1.2873 1.1618 0.100 Uiso 1 1 calc R . .
H16R H 1.2239 1.2789 1.1583 0.100 Uiso 1 1 calc R . .
C17L C 1.1019(8) 0.9235(8) 1.1842(8) 0.077(5) Uani 1 1 d . . .
H17P H 1.0748 0.8677 1.1751 0.115 Uiso 1 1 calc R . .
H17Q H 1.1461 0.9542 1.2295 0.115 Uiso 1 1 calc R . .
H17R H 1.1234 0.9252 1.1483 0.115 Uiso 1 1 calc R . .
F1A F 0.7520(5) 0.7046(5) 0.7277(4) 0.094(3) Uani 1 1 d D . .
F2A F 0.8401(5) 0.6756(6) 0.6816(5) 0.133(4) Uani 1 1 d D . .
F3A F 0.7143(5) 0.5816(5) 0.6417(5) 0.125(4) Uani 1 1 d D . .
F4A F 0.7998(6) 0.6201(5) 0.7471(5) 0.126(4) Uani 1 1 d D . .
N1A N 0.3403(5) 0.6656(5) 0.7167(5) 0.037(3) Uani 1 1 d . . .
N2A N 0.2941(6) 0.7094(6) 0.7996(6) 0.042(3) Uani 1 1 d . . .
N3A N 0.2010(6) 0.5918(6) 0.6111(6) 0.048(3) Uani 1 1 d . . .
N1B N 0.5152(6) 1.2099(5) 0.8664(6) 0.032(3) Uani 1 1 d U . .
N2B N 0.4344(6) 1.1544(5) 0.7598(5) 0.031(3) Uani 1 1 d . . .
N1C N 0.3413(5) 0.7071(6) 0.6014(5) 0.035(3) Uani 1 1 d . . .
N2C N 0.3449(6) 0.7558(6) 0.5262(6) 0.048(3) Uani 1 1 d . . .
N1D N 0.8704(6) 0.9580(6) 0.6725(6) 0.039(3) Uani 1 1 d . . .
N2D N 0.8405(6) 0.8298(6) 0.6255(6) 0.044(3) Uani 1 1 d . . .
N1E N 0.4286(6) 0.6098(6) 0.6280(5) 0.040(3) Uani 1 1 d . . .
N2E N 0.5117(6) 0.5554(5) 0.6465(5) 0.047(3) Uani 1 1 d . . .
N3E N 0.3004(6) 0.4953(6) 0.6201(5) 0.040(3) Uani 1 1 d . . .
N1F N 0.7455(6) 0.9188(6) 1.0936(5) 0.046(3) Uani 1 1 d . . .
N2F N 0.6269(7) 0.8522(6) 1.0846(5) 0.053(3) Uani 1 1 d . . .
N3F N 0.8090(6) 0.8309(6) 1.1286(5) 0.045(3) Uani 1 1 d . . .
N1G N 0.6532(6) 1.2892(5) 1.0013(5) 0.035(3) Uani 1 1 d U . .
N2G N 0.7788(5) 1.3738(6) 1.0291(5) 0.035(3) Uani 1 1 d . . .
N3G N 0.5888(8) 1.3797(6) 0.9748(6) 0.057(3) Uani 1 1 d . . .
N1H N 0.7788(6) 1.0417(6) 0.6259(5) 0.042(3) Uani 1 1 d . . .
N2H N 0.6913(6) 1.0858(6) 0.5906(5) 0.043(3) Uani 1 1 d . . .
N1I N 0.4962(5) 1.1634(6) 0.9823(6) 0.035(3) Uani 1 1 d . . .
N2I N 0.4673(6) 1.1113(7) 1.0490(7) 0.048(3) Uani 1 1 d . . .
N1J N 0.9084(5) 1.0364(6) 1.1070(5) 0.035(3) Uani 1 1 d . . .
N2J N 0.9639(6) 1.1691(7) 1.1664(6) 0.047(3) Uani 1 1 d . . .
N3J N 0.9033(6) 1.0177(6) 1.2212(6) 0.046(3) Uani 1 1 d U . .
N1K N 0.9204(6) 1.1331(6) 0.7611(5) 0.039(3) Uani 1 1 d . . .
N2K N 1.0089(6) 1.2064(6) 0.8655(7) 0.055(3) Uani 1 1 d . . .
N1L N 0.8367(6) 0.8563(6) 1.0120(6) 0.040(3) Uani 1 1 d U . .
N2L N 0.8837(6) 0.7945(7) 0.9394(7) 0.057(4) Uani 1 1 d . . .
N3L N 0.9740(7) 0.9202(7) 1.1238(7) 0.051(3) Uani 1 1 d . . .
Ni1 Ni 0.31572(9) 0.60317(9) 0.61306(8) 0.0421(5) Uani 1 1 d . . .
Ni2 Ni 0.53502(9) 1.26553(9) 0.97047(8) 0.0366(5) Uani 1 1 d . . .
Ni3 Ni 0.89546(9) 1.06084(9) 0.66009(8) 0.0403(5) Uani 1 1 d . F .
Ni4 Ni 0.86150(9) 0.93015(9) 1.11230(9) 0.0466(5) Uani 1 1 d . . .
O1A O 0.1442(6) 0.7566(8) 0.4211(6) 0.092(4) Uani 1 1 d U . .
O1E O 0.1961(5) 0.5719(6) 0.8808(5) 0.062(3) Uani 1 1 d . . .
O1F O 0.8498(5) 0.5558(5) 0.8994(5) 0.056(3) Uani 1 1 d . . .
O1G O 0.4042(6) 1.3116(7) 0.6643(7) 0.094(4) Uani 1 1 d . . .
O1J O 0.5610(6) 0.9043(5) 1.2442(5) 0.063(3) Uani 1 1 d . . .
O1L O 1.2058(6) 1.2837(6) 1.2438(5) 0.073(3) Uani 1 1 d . . .
B1F B 0.0497(9) 0.9146(9) 0.3444(7) 0.145(15) Uani 1 1 d D . .
F1F F -0.0305(6) 0.8799(7) 0.3089(6) 0.150(5) Uani 1 1 d D . .
F2F F 0.0647(6) 0.9240(6) 0.4110(5) 0.137(4) Uani 1 1 d D . .
F3F F 0.0875(6) 0.9853(6) 0.3439(5) 0.145(5) Uani 1 1 d D . .
F4F F 0.0818(8) 0.8640(7) 0.3143(6) 0.193(6) Uani 1 1 d D . .
B1D B 0.4283(9) 0.0125(9) 0.5548(8) 0.084(6) Uani 0.590(8) 1 d PDU B 1
F1D F 0.4689(8) 0.0005(8) 0.6080(7) 0.068(4) Uani 0.590(8) 1 d PDU B 1
F2D F 0.4342(8) 0.0894(6) 0.5803(6) 0.080(4) Uani 0.590(8) 1 d PDU B 1
F3D F 0.4642(7) 0.0042(8) 0.5074(6) 0.075(4) Uani 0.590(8) 1 d PDU B 1
F4D F 0.3491(6) -0.0433(8) 0.5266(7) 0.089(4) Uani 0.590(8) 1 d PDU B 1
B1W B 0.4203(11) 0.0198(11) 0.5385(10) 0.079(6) Uani 0.410(8) 1 d PDU B 2
F1W F 0.4677(13) 0.0226(14) 0.5973(9) 0.095(5) Uani 0.410(8) 1 d PDU B 2
F2W F 0.3627(10) 0.0447(11) 0.5525(9) 0.075(4) Uani 0.410(8) 1 d PDU B 2
F3W F 0.3826(12) -0.0583(9) 0.4863(9) 0.089(5) Uani 0.410(8) 1 d PDU B 2
F4W F 0.4662(10) 0.0685(11) 0.5172(10) 0.090(5) Uani 0.410(8) 1 d PDU B 2
B1E B 0.0059(9) 0.3449(9) 0.0753(8) 0.071(5) Uani 0.603(9) 1 d PDU C 3
F1E F -0.0611(7) 0.2721(7) 0.0326(8) 0.065(4) Uani 0.603(9) 1 d PDU C 3
F2E F -0.0180(7) 0.3976(8) 0.1147(6) 0.084(4) Uani 0.603(9) 1 d PDU C 3
F3E F 0.0630(7) 0.3344(8) 0.1173(7) 0.078(4) Uani 0.603(9) 1 d PDU C 3
F4E F 0.0394(7) 0.3739(7) 0.0357(6) 0.076(4) Uani 0.603(9) 1 d PDU C 3
B1V B 0.0291(11) 0.3611(11) 0.0862(10) 0.075(6) Uani 0.397(9) 1 d PDU C 4
F1V F -0.0381(11) 0.2930(11) 0.0354(11) 0.078(5) Uani 0.397(9) 1 d PDU C 4
F2V F 0.0978(10) 0.3620(11) 0.0736(10) 0.088(5) Uani 0.397(9) 1 d PDU C 4
F3V F 0.0195(11) 0.4282(10) 0.0894(10) 0.080(5) Uani 0.397(9) 1 d PDU C 4
F4V F 0.0386(12) 0.3611(12) 0.1494(9) 0.076(5) Uani 0.397(9) 1 d PDU C 4
B1C B 0.0429(9) 0.3126(8) 0.4237(7) 0.096(6) Uani 0.787(9) 1 d PDU D 5
F1C F -0.0315(6) 0.2477(6) 0.3784(5) 0.095(4) Uani 0.787(9) 1 d PDU D 5
F2C F 0.0531(6) 0.3734(6) 0.4055(6) 0.111(4) Uani 0.787(9) 1 d PDU D 5
F3C F 0.1013(7) 0.2857(7) 0.4166(6) 0.114(4) Uani 0.787(9) 1 d PDU D 5
F4C F 0.0477(6) 0.3421(7) 0.4901(4) 0.093(4) Uani 0.787(9) 1 d PDU D 5
B1X B 0.0629(17) 0.3061(17) 0.4395(14) 0.104(7) Uani 0.213(9) 1 d PDU D 6
F1X F 0.016(2) 0.268(2) 0.3698(13) 0.109(6) Uani 0.213(9) 1 d PDU D 6
F2X F 0.073(2) 0.3837(16) 0.470(2) 0.096(6) Uani 0.213(9) 1 d PDU D 6
F3X F 0.1381(18) 0.307(2) 0.448(2) 0.108(6) Uani 0.213(9) 1 d PDU D 6
F4X F 0.026(2) 0.264(2) 0.4703(18) 0.100(6) Uani 0.213(9) 1 d PDU D 6
B1B B 0.3681(8) 0.8521(8) 0.0348(7) 0.089(5) Uani 0.810(6) 1 d PDU E 7
F1B F 0.2893(5) 0.8114(6) -0.0122(5) 0.093(3) Uani 0.810(6) 1 d PDU E 7
F2B F 0.3847(5) 0.8031(5) 0.0619(5) 0.084(3) Uani 0.810(6) 1 d PDU E 7
F3B F 0.4216(6) 0.8717(6) 0.0039(5) 0.106(4) Uani 0.810(6) 1 d PDU E 7
F4B F 0.3768(6) 0.9207(5) 0.0873(5) 0.099(3) Uani 0.810(6) 1 d PDU E 7
B1Y B 0.3666(16) 0.8512(16) 0.0422(14) 0.093(7) Uani 0.190(6) 1 d PDU E 8
F1Y F 0.358(2) 0.7852(17) -0.0137(15) 0.082(6) Uani 0.190(6) 1 d PDU E 8
F2Y F 0.347(2) 0.9027(19) 0.0210(19) 0.081(6) Uani 0.190(6) 1 d PDU E 8
F3Y F 0.4449(16) 0.892(2) 0.0894(17) 0.099(6) Uani 0.190(6) 1 d PDU E 8
F4Y F 0.316(2) 0.825(2) 0.0737(19) 0.116(6) Uani 0.190(6) 1 d PDU E 8
N3H N 0.9050(8) 1.1553(13) 0.6344(15) 0.042(5) Uani 0.578(14) 1 d PDU F 9
C9H C 0.9795(8) 1.2134(14) 0.6374(9) 0.051(5) Uani 0.578(14) 1 d PDU F 9
H9HA H 1.0086 1.1822 0.6182 0.061 Uiso 0.578(14) 1 calc PR F 9
C10H C 1.1339(10) 1.3784(9) 0.8470(9) 0.055(4) Uani 0.578(14) 1 d PDU F 9
C11H C 1.0528(10) 1.3597(12) 0.8278(9) 0.060(4) Uani 0.578(14) 1 d PDU F 9
H11G H 1.0318 1.3828 0.8603 0.071 Uiso 0.578(14) 1 calc PR F 9
C12H C 1.0038(11) 1.3066(13) 0.7602(9) 0.052(4) Uani 0.578(14) 1 d PDU F 9
H12G H 0.9479 1.2927 0.7457 0.062 Uiso 0.578(14) 1 calc PR F 9
C13H C 1.0342(9) 1.2728(13) 0.7128(9) 0.054(4) Uani 0.578(14) 1 d PDU F 9
C14H C 1.1155(9) 1.2938(12) 0.7335(9) 0.044(4) Uani 0.578(14) 1 d PDU F 9
H14G H 1.1369 1.2721 0.7007 0.053 Uiso 0.578(14) 1 calc PR F 9
C15H C 1.1657(10) 1.3454(11) 0.8007(8) 0.056(5) Uani 0.578(14) 1 d PDU F 9
H15G H 1.2214 1.3584 0.8152 0.068 Uiso 0.578(14) 1 calc PR F 9
O1H O 1.1865(10) 1.4319(9) 0.9157(8) 0.067(4) Uani 0.578(14) 1 d PDU F 9
C16H C 1.1597(16) 1.4718(14) 0.9657(11) 0.071(5) Uani 0.578(14) 1 d PDU F 9
H16S H 1.2047 1.5056 1.0104 0.107 Uiso 0.578(14) 1 calc PR F 9
H16T H 1.1170 1.4321 0.9698 0.107 Uiso 0.578(14) 1 calc PR F 9
H16U H 1.1388 1.5052 0.9514 0.107 Uiso 0.578(14) 1 calc PR F 9
C17H C 0.9682(17) 1.2577(16) 0.5953(12) 0.054(6) Uani 0.578(14) 1 d PDU F 9
H17S H 0.9334 1.2188 0.5472 0.082 Uiso 0.578(14) 1 calc PR F 9
H17T H 1.0206 1.2905 0.5972 0.082 Uiso 0.578(14) 1 calc PR F 9
H17U H 0.9433 1.2923 0.6145 0.082 Uiso 0.578(14) 1 calc PR F 9
N3S N 0.9074(9) 1.1610(16) 0.637(2) 0.043(5) Uani 0.422(14) 1 d PDU F 10
C9S C 0.9822(9) 1.2266(18) 0.6484(11) 0.050(5) Uani 0.422(14) 1 d PDU F 10
H9SA H 1.0177 1.2031 0.6314 0.060 Uiso 0.422(14) 1 calc PR F 10
C10S C 1.1008(12) 1.3881(11) 0.8626(11) 0.062(5) Uani 0.422(14) 1 d PDU F 10
C11S C 1.0197(12) 1.3658(15) 0.8317(11) 0.053(5) Uani 0.422(14) 1 d PDU F 10
H11H H 0.9904 1.3855 0.8571 0.064 Uiso 0.422(14) 1 calc PR F 10
C12S C 0.9842(13) 1.3141(17) 0.7630(11) 0.052(5) Uani 0.422(14) 1 d PDU F 10
H12H H 0.9287 1.2979 0.7397 0.063 Uiso 0.422(14) 1 calc PR F 10
C13S C 1.0263(11) 1.2845(16) 0.7261(11) 0.051(4) Uani 0.422(14) 1 d PDU F 10
C14S C 1.1072(11) 1.3081(16) 0.7578(11) 0.048(5) Uani 0.422(14) 1 d PDU F 10
H14H H 1.1364 1.2885 0.7321 0.058 Uiso 0.422(14) 1 calc PR F 10
C15S C 1.1449(13) 1.3603(15) 0.8270(11) 0.056(5) Uani 0.422(14) 1 d PDU F 10
H15H H 1.2005 1.3771 0.8501 0.067 Uiso 0.422(14) 1 calc PR F 10
O1S O 1.1392(13) 1.4415(12) 0.9337(10) 0.068(5) Uani 0.422(14) 1 d PDU F 10
C16S C 1.0897(19) 1.4697(17) 0.9693(14) 0.073(7) Uani 0.422(14) 1 d PDU F 10
H16V H 1.1229 1.5058 1.0184 0.109 Uiso 0.422(14) 1 calc PR F 10
H16W H 1.0452 1.4237 0.9649 0.109 Uiso 0.422(14) 1 calc PR F 10
H16X H 1.0681 1.4984 0.9485 0.109 Uiso 0.422(14) 1 calc PR F 10
C17S C 0.967(2) 1.278(2) 0.6118(16) 0.053(5) Uani 0.422(14) 1 d PDU F 10
H17V H 0.9401 1.2433 0.5618 0.079 Uiso 0.422(14) 1 calc PR F 10
H17W H 1.0191 1.3199 0.6215 0.079 Uiso 0.422(14) 1 calc PR F 10
H17X H 0.9339 1.3023 0.6293 0.079 Uiso 0.422(14) 1 calc PR F 10
N3B N 0.4137(6) 1.2469(6) 0.9214(7) 0.056(3) Uani 1 1 d U . .
C9B C 0.3585(6) 1.2643(7) 0.9594(6) 0.050(3) Uani 1 1 d DU . .
H9BA H 0.3933 1.3156 1.0028 0.060 Uiso 1 1 calc R . .
C10B C 0.2675(5) 1.0832(7) 1.0230(6) 0.065(3) Uani 1 1 d DU . .
C11B C 0.2729(6) 1.0598(7) 0.9580(6) 0.067(3) Uani 1 1 d DU . .
H11I H 0.2559 1.0050 0.9275 0.080 Uiso 1 1 calc R . .
C12B C 0.3043(6) 1.1196(6) 0.9393(6) 0.054(3) Uani 1 1 d DU . .
H12I H 0.3096 1.1050 0.8957 0.065 Uiso 1 1 calc R . .
C13B C 0.3280(6) 1.1998(7) 0.9824(6) 0.061(3) Uani 1 1 d DU . .
C14B C 0.3211(6) 1.2215(7) 1.0469(6) 0.070(4) Uani 1 1 d DU . .
H14I H 0.3368 1.2763 1.0765 0.084 Uiso 1 1 calc R . .
C15B C 0.2919(6) 1.1647(7) 1.0684(7) 0.070(4) Uani 1 1 d DU . .
H15I H 0.2882 1.1800 1.1127 0.084 Uiso 1 1 calc R . .
O1B O 0.2404(5) 1.0309(6) 1.0492(5) 0.074(3) Uani 1 1 d DU . .
C16B C 0.2245(9) 0.9609(10) 1.0159(9) 0.093(5) Uani 1 1 d U . .
H16Y H 0.2062 0.9313 1.0408 0.139 Uiso 1 1 calc R . .
H16Z H 0.2725 0.9563 1.0091 0.139 Uiso 1 1 calc R . .
H16 H 0.1818 0.9385 0.9708 0.139 Uiso 1 1 calc R . .
C17B C 0.2956(7) 1.2776(8) 0.9227(7) 0.061(4) Uani 1 1 d U . .
H17Y H 0.3193 1.3196 0.9100 0.092 Uiso 1 1 calc R . .
H17Z H 0.2669 1.2943 0.9523 0.092 Uiso 1 1 calc R . .
H17 H 0.2579 1.2279 0.8807 0.092 Uiso 1 1 calc R . .
N3C N 0.2854(6) 0.5537(6) 0.5057(6) 0.056(3) Uani 1 1 d U . .
C9C C 0.2561(8) 0.4701(8) 0.4567(7) 0.076(4) Uani 1 1 d DU . .
H9CA H 0.2183 0.4377 0.4716 0.092 Uiso 1 1 calc R . .
C10C C 0.4512(9) 0.4067(8) 0.4764(5) 0.099(5) Uani 1 1 d DU . .
C11C C 0.4665(8) 0.4792(8) 0.4765(6) 0.098(4) Uani 1 1 d DU . .
H11N H 0.5172 0.5130 0.4797 0.118 Uiso 1 1 calc R . .
C12C C 0.4023(7) 0.4999(8) 0.4715(7) 0.082(4) Uani 1 1 d DU . .
H12N H 0.4099 0.5505 0.4734 0.098 Uiso 1 1 calc R . .
C13C C 0.3278(8) 0.4484(7) 0.4637(6) 0.070(4) Uani 1 1 d DU . .
C14C C 0.3154(8) 0.3744(7) 0.4631(7) 0.077(4) Uani 1 1 d DU . .
H14N H 0.2640 0.3382 0.4568 0.092 Uiso 1 1 calc R . .
C15C C 0.3788(7) 0.3563(8) 0.4718(7) 0.088(4) Uani 1 1 d DU . .
H15N H 0.3732 0.3084 0.4748 0.105 Uiso 1 1 calc R . .
O1C O 0.5121(7) 0.3789(7) 0.4840(6) 0.131(4) Uani 1 1 d DU . .
C16C C 0.5835(12) 0.4194(12) 0.5001(11) 0.153(7) Uani 1 1 d U . .
H26A H 0.6128 0.3869 0.5012 0.229 Uiso 1 1 calc R . .
H26B H 0.6044 0.4653 0.5459 0.229 Uiso 1 1 calc R . .
H26C H 0.5904 0.4387 0.4660 0.229 Uiso 1 1 calc R . .
C17C C 0.2099(9) 0.4463(9) 0.3810(7) 0.089(5) Uani 1 1 d U . .
H27A H 0.1652 0.4614 0.3783 0.133 Uiso 1 1 calc R . .
H27B H 0.1887 0.3882 0.3531 0.133 Uiso 1 1 calc R . .
H27C H 0.2462 0.4740 0.3634 0.133 Uiso 1 1 calc R . .
N3I N 0.5326(6) 1.3078(6) 1.0724(6) 0.060(3) Uani 1 1 d U . .
C9I C 0.5666(7) 1.3977(7) 1.1254(6) 0.058(3) Uani 1 1 d DU . .
H9IA H 0.5503 1.4257 1.0993 0.070 Uiso 1 1 calc R . .
C10I C 0.8253(7) 1.5006(6) 1.1994(5) 0.067(4) Uani 1 1 d DU . .
C11I C 0.7852(6) 1.4275(6) 1.1950(5) 0.053(3) Uani 1 1 d DU . .
H11J H 0.8129 1.3992 1.2076 0.063 Uiso 1 1 calc R . .
C12I C 0.7019(6) 1.3962(6) 1.1713(6) 0.050(3) Uani 1 1 d DU . .
H12J H 0.6729 1.3451 1.1676 0.060 Uiso 1 1 calc R . .
C13I C 0.6598(7) 1.4341(6) 1.1534(6) 0.054(3) Uani 1 1 d DU . .
C14I C 0.7030(6) 1.5070(6) 1.1568(6) 0.073(4) Uani 1 1 d DU . .
H14J H 0.6749 1.5339 1.1421 0.087 Uiso 1 1 calc R . .
C15I C 0.7838(6) 1.5410(7) 1.1805(6) 0.070(4) Uani 1 1 d DU . .
H15J H 0.8123 1.5923 1.1843 0.084 Uiso 1 1 calc R . .
O1I O 0.9082(6) 1.5400(5) 1.2242(5) 0.089(3) Uani 1 1 d DU . .
C16I C 0.9514(10) 1.4950(10) 1.2336(9) 0.129(6) Uani 1 1 d U . .
H26D H 1.0092 1.5290 1.2510 0.194 Uiso 1 1 calc R . .
H26E H 0.9355 1.4487 1.1893 0.194 Uiso 1 1 calc R . .
H26F H 0.9391 1.4765 1.2670 0.194 Uiso 1 1 calc R . .
C17I C 0.5344(9) 1.4089(9) 1.1775(8) 0.084(5) Uani 1 1 d U . .
H27D H 0.4756 1.3853 1.1562 0.127 Uiso 1 1 calc R . .
H27E H 0.5552 1.4664 1.2079 0.127 Uiso 1 1 calc R . .
H27F H 0.5499 1.3829 1.2046 0.127 Uiso 1 1 calc R . .
N3K N 1.0224(7) 1.0964(8) 0.7068(7) 0.061(3) Uani 1 1 d U . .
C9K C 1.0713(7) 1.0676(8) 0.6724(8) 0.073(4) Uani 1 1 d DU F .
H9KA H 1.0510 1.0618 0.6247 0.087 Uiso 1 1 calc R . .
C10K C 1.0326(6) 0.8320(10) 0.6454(8) 0.118(5) Uani 1 1 d DU F .
C11K C 1.0393(7) 0.8871(8) 0.7072(8) 0.112(4) Uani 1 1 d DU . .
H11K H 1.0362 0.8740 0.7439 0.134 Uiso 1 1 calc R . .
C12K C 1.0505(7) 0.9616(8) 0.7142(8) 0.093(4) Uani 1 1 d DU F .
H12K H 1.0529 0.9995 0.7562 0.111 Uiso 1 1 calc R . .
C13K C 1.0587(7) 0.9851(9) 0.6630(7) 0.090(4) Uani 1 1 d DU . .
C14K C 1.0506(8) 0.9265(7) 0.5988(8) 0.101(4) Uani 1 1 d DU F .
H14K H 1.0529 0.9385 0.5615 0.121 Uiso 1 1 calc R . .
C15K C 1.0395(8) 0.8520(8) 0.5927(8) 0.112(5) Uani 1 1 d DU . .
H15K H 1.0365 0.8129 0.5511 0.134 Uiso 1 1 calc R F .
O1K O 1.0188(7) 0.7536(7) 0.6323(7) 0.140(4) Uani 1 1 d DU . .
C16K C 1.0075(13) 0.7422(14) 0.6876(13) 0.184(8) Uani 1 1 d U F .
H26G H 1.0002 0.6881 0.6795 0.277 Uiso 1 1 calc R . .
H26H H 0.9596 0.7488 0.6927 0.277 Uiso 1 1 calc R . .
H26I H 1.0546 0.7817 0.7299 0.277 Uiso 1 1 calc R . .
C17K C 1.1624(8) 1.1305(9) 0.7063(9) 0.091(5) Uani 1 1 d U . .
H27G H 1.1660 1.1825 0.7106 0.137 Uiso 1 1 calc R F .
H27H H 1.1910 1.1122 0.6772 0.137 Uiso 1 1 calc R . .
H27I H 1.1867 1.1358 0.7523 0.137 Uiso 1 1 calc R . .
N3D N 0.8790(6) 0.9759(7) 0.5624(6) 0.049(3) Uani 1 1 d U . .
C9D C 0.8780(7) 0.9861(8) 0.4948(6) 0.060(4) Uani 1 1 d DU F .
H9DA H 0.9238 1.0386 0.5096 0.072 Uiso 1 1 calc R . .
C10D C 0.6607(9) 1.0053(7) 0.4198(5) 0.099(4) Uani 1 1 d DU F .
C11D C 0.6566(7) 0.9422(7) 0.4346(6) 0.075(4) Uani 1 1 d DU . .
H11L H 0.6065 0.9031 0.4275 0.090 Uiso 1 1 calc R . .
C12D C 0.7272(7) 0.9382(8) 0.4599(6) 0.067(3) Uani 1 1 d DU F .
H12L H 0.7254 0.8958 0.4709 0.081 Uiso 1 1 calc R . .
C13D C 0.8014(7) 0.9939(7) 0.4702(6) 0.059(3) Uani 1 1 d DU . .
C14D C 0.7995(7) 1.0515(7) 0.4505(6) 0.072(4) Uani 1 1 d DU F .
H14L H 0.8485 1.0866 0.4521 0.086 Uiso 1 1 calc R . .
C15D C 0.7322(7) 1.0623(8) 0.4285(6) 0.065(4) Uani 1 1 d DU . .
H15L H 0.7347 1.1064 0.4198 0.078 Uiso 1 1 calc R F .
O1D O 0.5913(6) 1.0132(6) 0.3956(5) 0.109(4) Uani 1 1 d DU . .
C16D C 0.5074(9) 0.9492(10) 0.3794(9) 0.105(5) Uani 1 1 d U F .
H26M H 0.4660 0.9652 0.3634 0.158 Uiso 1 1 calc R . .
H26N H 0.5056 0.9443 0.4212 0.158 Uiso 1 1 calc R . .
H26O H 0.4974 0.8974 0.3432 0.158 Uiso 1 1 calc R . .
C17D C 0.8898(8) 0.9230(8) 0.4427(7) 0.068(4) Uani 1 1 d U . .
H27M H 0.8848 0.9307 0.4012 0.102 Uiso 1 1 calc R F .
H27N H 0.8490 0.8700 0.4303 0.102 Uiso 1 1 calc R . .
H27O H 0.9435 0.9267 0.4622 0.102 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11E C12E 1.396(17) . ?
C11E C10E 1.418(18) . ?
C11E H11A 0.9500 . ?
B1A F4A 1.361(11) . ?
B1A F3A 1.366(11) . ?
B1A F1A 1.378(11) . ?
B1A F2A 1.406(10) . ?
C1A C2A 1.522(15) . ?
C1A C1B 1.540(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.596(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.495(17) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A N2A 1.480(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A N1A 1.317(14) . ?
C5A C8A 1.406(16) . ?
C5A N2A 1.465(15) . ?
C6A N2A 1.277(13) . ?
C6A C7A 1.368(16) . ?
C6A H6AA 0.9500 . ?
C7A N1A 1.429(13) . ?
C7A H7AA 0.9500 . ?
C8A N3A 1.276(15) . ?
C8A H8AA 0.9500 . ?
C9A C13A 1.470(17) . ?
C9A N3A 1.497(14) . ?
C9A C17A 1.644(19) . ?
C9A H9AA 1.0000 . ?
C10A O1A 1.243(18) . ?
C10A C15A 1.30(2) . ?
C10A C11A 1.45(2) . ?
C11A C12A 1.384(17) . ?
C11A H11B 0.9500 . ?
C12A C13A 1.245(16) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.42(2) . ?
C14A C15A 1.50(2) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A O1A 1.40(2) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C1B C2B 1.532(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.520(15) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.472(15) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B N2B 1.472(14) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B N1B 1.230(13) . ?
C5B N2B 1.333(14) . ?
C5B C8B 1.441(17) . ?
C5B C7B 2.023(17) . ?
C6B C7B 1.297(15) . ?
C6B N2B 1.302(14) . ?
C6B H6BA 0.9500 . ?
C7B N1B 1.361(15) . ?
C7B H7BA 0.9500 . ?
C8B N3B 1.310(15) . ?
C8B H8BA 0.9500 . ?
C1C C2C 1.411(16) . ?
C1C C1D 1.687(17) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.498(16) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.537(18) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C N2C 1.438(15) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C N2C 1.286(15) . ?
C5C N1C 1.369(15) . ?
C5C C8C 1.491(18) . ?
C6C C7C 1.330(16) . ?
C6C N2C 1.340(15) . ?
C6C H6CA 0.9500 . ?
C7C N1C 1.321(15) . ?
C7C H7CA 0.9500 . ?
C8C N3C 1.292(14) . ?
C8C H8CA 0.9500 . ?
C1D C2D 1.533(16) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D C3D 1.507(14) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.425(14) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D N2D 1.439(15) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D N2D 1.294(13) . ?
C5D N1D 1.366(15) . ?
C5D C8D 1.413(16) . ?
C6D C7D 1.397(16) . ?
C6D N2D 1.398(15) . ?
C6D H6DA 0.9500 . ?
C7D N1D 1.373(13) . ?
C7D H7DA 0.9500 . ?
C8D N3D 1.327(14) . ?
C8D H8DA 0.9500 . ?
C1E C2E 1.534(15) . ?
C1E C1F 1.534(15) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.471(14) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.496(15) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E N2E 1.464(14) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E N1E 1.303(14) . ?
C5E N2E 1.351(14) . ?
C5E C8E 1.485(16) . ?
C6E C7E 1.326(15) . ?
C6E N2E 1.383(13) . ?
C6E H6EA 0.9500 . ?
C7E N1E 1.375(14) . ?
C7E H7EA 0.9500 . ?
C8E N3E 1.331(15) . ?
C8E H8EA 0.9500 . ?
C9E N3E 1.441(16) . ?
C9E C13E 1.551(19) . ?
C9E C17E 1.66(2) . ?
C9E H9EA 1.0000 . ?
C10E C15E 1.387(18) . ?
C10E O1E 1.399(15) . ?
C12E C13E 1.392(15) . ?
C12E H12B 0.9500 . ?
C13E C14E 1.483(18) . ?
C14E C15E 1.327(18) . ?
C14E H14B 0.9500 . ?
C15E H15B 0.9500 . ?
C16E O1E 1.391(15) . ?
C16E H16D 0.9800 . ?
C16E H16E 0.9800 . ?
C16E H16F 0.9800 . ?
C17E H17D 0.9800 . ?
C17E H17E 0.9800 . ?
C17E H17F 0.9800 . ?
C1F C2F 1.422(14) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.541(16) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.550(17) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F N2F 1.516(14) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F N1F 1.259(12) . ?
C5F N2F 1.330(14) . ?
C5F C8F 1.491(15) . ?
C6F C7F 1.269(14) . ?
C6F N2F 1.373(14) . ?
C6F H6FA 0.9500 . ?
C7F N1F 1.462(14) . ?
C7F H7FA 0.9500 . ?
C8F N3F 1.250(13) . ?
C8F H8FA 0.9500 . ?
C9F N3F 1.486(13) . ?
C9F C13F 1.506(16) . ?
C9F C17F 1.527(16) . ?
C9F H9FA 1.0000 . ?
C10F O1F 1.373(15) . ?
C10F C11F 1.399(17) . ?
C10F C15F 1.406(17) . ?
C11F C12F 1.408(16) . ?
C11F H11C 0.9500 . ?
C12F C13F 1.464(15) . ?
C12F H12C 0.9500 . ?
C13F C14F 1.373(17) . ?
C14F C15F 1.402(19) . ?
C14F H14C 0.9500 . ?
C15F H15C 0.9500 . ?
C16F O1F 1.438(14) . ?
C16F H16G 0.9800 . ?
C16F H16H 0.9800 . ?
C16F H16I 0.9800 . ?
C17F H17G 0.9800 . ?
C17F H17H 0.9800 . ?
C17F H17I 0.9800 . ?
C1G C2G 1.451(15) . ?
C1G C1H 1.480(15) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.536(14) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.529(17) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G N2G 1.483(14) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C5G N1G 1.300(13) . ?
C5G N2G 1.343(13) . ?
C5G C8G 1.420(16) . ?
C6G C7G 1.331(15) . ?
C6G N2G 1.367(14) . ?
C6G H6GA 0.9500 . ?
C7G N1G 1.376(14) . ?
C7G H7GA 0.9500 . ?
C8G N3G 1.299(14) . ?
C8G H8GA 0.9500 . ?
C9G N3G 1.535(15) . ?
C9G C17G 1.551(17) . ?
C9G C13G 1.563(17) . ?
C9G H9GA 1.0000 . ?
C10G C11G 1.292(17) . ?
C10G O1G 1.369(16) . ?
C10G C15G 1.52(2) . ?
C11G C12G 1.510(17) . ?
C11G H11D 0.9500 . ?
C12G C13G 1.466(18) . ?
C12G H12D 0.9500 . ?
C13G C14G 1.376(17) . ?
C14G C15G 1.217(18) . ?
C14G H14D 0.9500 . ?
C15G H15D 0.9500 . ?
C16G O1G 1.299(18) . ?
C16G H16J 0.9800 . ?
C16G H16K 0.9800 . ?
C16G H16L 0.9800 . ?
C17G H17J 0.9800 . ?
C17G H17K 0.9800 . ?
C17G H17L 0.9800 . ?
C1H C2H 1.548(16) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.524(15) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.542(17) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H N2H 1.442(14) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H N1H 1.321(13) . ?
C5H N2H 1.362(14) . ?
C5H C8H 1.434(15) . ?
C6H C7H 1.332(15) . ?
C6H N2H 1.390(13) . ?
C6H H6HA 0.9500 . ?
C7H N1H 1.411(13) . ?
C7H H7HA 0.9500 . ?
C8H N3S 1.268(17) . ?
C8H N3H 1.270(15) . ?
C8H H8HA 0.9500 . ?
C1I C1J 1.374(13) . ?
C1I C2I 1.489(14) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C2I C3I 1.520(15) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C3I C4I 1.510(15) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C4I N2I 1.491(16) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
C5I C8I 1.287(17) . ?
C5I N2I 1.303(13) . ?
C5I N1I 1.374(15) . ?
C6I C7I 1.367(16) . ?
C6I N2I 1.387(17) . ?
C6I H6IA 0.9500 . ?
C7I N1I 1.376(14) . ?
C7I H7IA 0.9500 . ?
C8I N3I 1.277(13) . ?
C8I H8IA 0.9500 . ?
C1J C2J 1.521(14) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C2J C3J 1.592(15) . ?
C2J H2JA 0.9900 . ?
C2J H2JB 0.9900 . ?
C3J C4J 1.490(15) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C4J N2J 1.431(15) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C5J N1J 1.318(14) . ?
C5J N2J 1.329(13) . ?
C5J C8J 1.511(16) . ?
C5J C7J 2.03(2) . ?
C6J C7J 1.242(16) . ?
C6J N2J 1.347(16) . ?
C6J H6JA 0.9500 . ?
C7J N1J 1.317(15) . ?
C7J H7JA 0.9500 . ?
C8J N3J 1.211(13) . ?
C8J H8JA 0.9500 . ?
C9J N3J 1.433(14) . ?
C9J C17J 1.462(16) . ?
C9J C13J 1.516(17) . ?
C9J H9JA 1.0000 . ?
C10J C15J 1.355(17) . ?
C10J O1J 1.367(14) . ?
C10J C11J 1.370(16) . ?
C11J C12J 1.429(17) . ?
C11J H11E 0.9500 . ?
C12J C13J 1.413(17) . ?
C12J H12E 0.9500 . ?
C13J C14J 1.392(16) . ?
C14J C15J 1.479(18) . ?
C14J H14E 0.9500 . ?
C15J H15E 0.9500 . ?
C16J O1J 1.380(14) . ?
C16J H16M 0.9800 . ?
C16J H16N 0.9800 . ?
C16J H16O 0.9800 . ?
C17J H17M 0.9800 . ?
C17J H17N 0.9800 . ?
C17J H17O 0.9800 . ?
C1K C1L 1.487(16) . ?
C1K C2K 1.505(15) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C2K C3K 1.646(18) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K C4K 1.494(15) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C4K N2K 1.487(15) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C5K N1K 1.298(15) . ?
C5K N2K 1.338(16) . ?
C5K C8K 1.417(17) . ?
C6K C7K 1.317(16) . ?
C6K N2K 1.381(14) . ?
C6K H6KA 0.9500 . ?
C7K N1K 1.404(16) . ?
C7K H7KA 0.9500 . ?
C8K N3K 1.308(16) . ?
C8K H8KA 0.9500 . ?
C1L C2L 1.488(14) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C2L C3L 1.526(17) . ?
C2L H2LA 0.9900 . ?
C2L H2LB 0.9900 . ?
C3L C4L 1.663(16) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C4L N2L 1.493(17) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C5L N1L 1.301(15) . ?
C5L N2L 1.304(16) . ?
C5L C8L 1.461(16) . ?
C6L C7L 1.340(18) . ?
C6L N2L 1.368(15) . ?
C6L H6LA 0.9500 . ?
C7L N1L 1.336(15) . ?
C7L H7LA 0.9500 . ?
C8L N3L 1.282(15) . ?
C8L H8LA 0.9500 . ?
C9L N3L 1.390(15) . ?
C9L C17L 1.507(18) . ?
C9L C13L 1.542(18) . ?
C9L H9LA 1.0000 . ?
C10L C11L 1.327(17) . ?
C10L O1L 1.336(14) . ?
C10L C15L 1.398(18) . ?
C11L C12L 1.372(17) . ?
C11L H11F 0.9500 . ?
C12L C13L 1.478(18) . ?
C12L H12F 0.9500 . ?
C13L C14L 1.41(2) . ?
C14L C15L 1.299(17) . ?
C14L H14F 0.9500 . ?
C15L H15F 0.9500 . ?
C16L O1L 1.434(14) . ?
C16L H16P 0.9800 . ?
C16L H16Q 0.9800 . ?
C16L H16R 0.9800 . ?
C17L H17P 0.9800 . ?
C17L H17Q 0.9800 . ?
C17L H17R 0.9800 . ?
N1A Ni1 2.056(11) . ?
N3A Ni1 2.100(10) . ?
N1B Ni2 2.070(11) . ?
N1C Ni1 2.086(10) . ?
N1D Ni3 2.075(9) . ?
N1E Ni1 2.041(10) . ?
N3E Ni1 2.133(9) . ?
N1F Ni4 2.065(11) . ?
N3F Ni4 2.101(9) . ?
N1G Ni2 2.032(10) . ?
N3G Ni2 2.123(10) . ?
N1H Ni3 2.031(9) . ?
N1I Ni2 2.056(10) . ?
N1J Ni4 2.066(9) . ?
N3J Ni4 2.197(12) . ?
N1K Ni3 2.040(11) . ?
N1L Ni4 2.037(11) . ?
N3L Ni4 2.169(11) . ?
Ni1 N3C 2.099(11) . ?
Ni2 N3I 2.143(12) . ?
Ni2 N3B 2.163(11) . ?
Ni3 N3D 2.108(12) . ?
Ni3 N3H 2.11(2) . ?
Ni3 N3K 2.159(11) . ?
Ni3 N3S 2.18(3) . ?
B1F F1F 1.351(12) . ?
B1F F3F 1.362(12) . ?
B1F F2F 1.383(12) . ?
B1F F4F 1.383(12) . ?
B1D F3D 1.368(13) . ?
B1D F4D 1.379(12) . ?
B1D F2D 1.382(13) . ?
B1D F1D 1.405(13) . ?
B1W F4W 1.373(13) . ?
B1W F3W 1.383(13) . ?
B1W F2W 1.385(13) . ?
B1W F1W 1.391(13) . ?
B1E F4E 1.374(12) . ?
B1E F2E 1.376(13) . ?
B1E F1E 1.387(12) . ?
B1E F3E 1.389(12) . ?
B1V F3V 1.379(13) . ?
B1V F4V 1.383(13) . ?
B1V F1V 1.383(13) . ?
B1V F2V 1.384(13) . ?
B1C F4C 1.356(12) . ?
B1C F2C 1.375(12) . ?
B1C F3C 1.385(12) . ?
B1C F1C 1.399(12) . ?
B1X F2X 1.374(13) . ?
B1X F4X 1.378(13) . ?
B1X F1X 1.381(13) . ?
B1X F3X 1.385(13) . ?
B1B F4B 1.376(12) . ?
B1B F3B 1.378(12) . ?
B1B F1B 1.386(12) . ?
B1B F2B 1.391(12) . ?
B1Y F2Y 1.379(13) . ?
B1Y F3Y 1.380(13) . ?
B1Y F1Y 1.383(13) . ?
B1Y F4Y 1.385(13) . ?
N3H C9H 1.481(15) . ?
C9H C17H 1.522(15) . ?
C9H C13H 1.531(14) . ?
C9H H9HA 1.0000 . ?
C10H C15H 1.380(13) . ?
C10H C11H 1.382(13) . ?
C10H O1H 1.403(17) . ?
C11H C12H 1.372(13) . ?
C11H H11G 0.9500 . ?
C12H C13H 1.380(13) . ?
C12H H12G 0.9500 . ?
C13H C14H 1.378(12) . ?
C14H C15H 1.364(13) . ?
C14H H14G 0.9500 . ?
C15H H15G 0.9500 . ?
O1H C16H 1.416(16) . ?
C16H H16S 0.9800 . ?
C16H H16T 0.9800 . ?
C16H H16U 0.9800 . ?
C17H H17S 0.9800 . ?
C17H H17T 0.9800 . ?
C17H H17U 0.9800 . ?
N3S C9S 1.479(16) . ?
C9S C13S 1.537(15) . ?
C9S C17S 1.564(17) . ?
C9S H9SA 1.0000 . ?
C10S C15S 1.379(13) . ?
C10S C11S 1.384(13) . ?
C10S O1S 1.407(19) . ?
C11S C12S 1.358(14) . ?
C11S H11H 0.9500 . ?
C12S C13S 1.378(13) . ?
C12S H12H 0.9500 . ?
C13S C14S 1.379(13) . ?
C14S C15S 1.369(14) . ?
C14S H14H 0.9500 . ?
C15S H15H 0.9500 . ?
O1S C16S 1.471(17) . ?
C16S H16V 0.9800 . ?
C16S H16W 0.9800 . ?
C16S H16X 0.9800 . ?
C17S H17V 0.9800 . ?
C17S H17W 0.9800 . ?
C17S H17X 0.9800 . ?
N3B C9B 1.529(15) . ?
C9B C17B 1.445(14) . ?
C9B C13B 1.536(14) . ?
C9B H9BA 1.0000 . ?
C10B O1B 1.379(13) . ?
C10B C11B 1.397(11) . ?
C10B C15B 1.417(11) . ?
C11B C12B 1.395(11) . ?
C11B H11I 0.9500 . ?
C12B C13B 1.386(11) . ?
C12B H12I 0.9500 . ?
C13B C14B 1.400(11) . ?
C14B C15B 1.381(11) . ?
C14B H14I 0.9500 . ?
C15B H15I 0.9500 . ?
O1B C16B 1.213(17) . ?
C16B H16Y 0.9800 . ?
C16B H16Z 0.9800 . ?
C16B H16 0.9800 . ?
C17B H17Y 0.9800 . ?
C17B H17Z 0.9800 . ?
C17B H17 0.9800 . ?
N3C C9C 1.453(15) . ?
C9C C17C 1.539(16) . ?
C9C C13C 1.542(15) . ?
C9C H9CA 1.0000 . ?
C10C C15C 1.372(11) . ?
C10C C11C 1.374(12) . ?
C10C O1C 1.431(15) . ?
C11C C12C 1.395(12) . ?
C11C H11N 0.9500 . ?
C12C C13C 1.383(11) . ?
C12C H12N 0.9500 . ?
C13C C14C 1.404(11) . ?
C14C C15C 1.353(11) . ?
C14C H14N 0.9500 . ?
C15C H15N 0.9500 . ?
O1C C16C 1.221(19) . ?
C16C H26A 0.9800 . ?
C16C H26B 0.9800 . ?
C16C H26C 0.9800 . ?
C17C H27A 0.9800 . ?
C17C H27B 0.9800 . ?
C17C H27C 0.9800 . ?
N3I C9I 1.558(15) . ?
C9I C17I 1.411(17) . ?
C9I C13I 1.551(14) . ?
C9I H9IA 1.0000 . ?
C10I C11I 1.362(10) . ?
C10I O1I 1.381(13) . ?
C10I C15I 1.390(11) . ?
C11I C12I 1.388(10) . ?
C11I H11J 0.9500 . ?
C12I C13I 1.347(10) . ?
C12I H12J 0.9500 . ?
C13I C14I 1.381(11) . ?
C14I C15I 1.345(11) . ?
C14I H14J 0.9500 . ?
C15I H15J 0.9500 . ?
O1I C16I 1.424(18) . ?
C16I H26D 0.9800 . ?
C16I H26E 0.9800 . ?
C16I H26F 0.9800 . ?
C17I H27D 0.9800 . ?
C17I H27E 0.9800 . ?
C17I H27F 0.9800 . ?
N3K C9K 1.453(16) . ?
C9K C13K 1.502(15) . ?
C9K C17K 1.577(17) . ?
C9K H9KA 1.0000 . ?
C10K C11K 1.370(12) . ?
C10K C15K 1.386(12) . ?
C10K O1K 1.400(16) . ?
C11K C12K 1.369(12) . ?
C11K H11K 0.9500 . ?
C12K C13K 1.402(11) . ?
C12K H12K 0.9500 . ?
C13K C14K 1.427(12) . ?
C14K C15K 1.376(12) . ?
C14K H14K 0.9500 . ?
C15K H15K 0.9500 . ?
O1K C16K 1.38(2) . ?
C16K H26G 0.9800 . ?
C16K H26H 0.9800 . ?
C16K H26I 0.9800 . ?
C17K H27G 0.9800 . ?
C17K H27H 0.9800 . ?
C17K H27I 0.9800 . ?
N3D C9D 1.591(14) . ?
C9D C17D 1.493(17) . ?
C9D C13D 1.510(14) . ?
C9D H9DA 1.0000 . ?
C10D C15D 1.378(11) . ?
C10D C11D 1.387(11) . ?
C10D O1D 1.388(14) . ?
C11D C12D 1.372(11) . ?
C11D H11L 0.9500 . ?
C12D C13D 1.391(11) . ?
C12D H12L 0.9500 . ?
C13D C14D 1.370(10) . ?
C14D C15D 1.373(11) . ?
C14D H14L 0.9500 . ?
C15D H15L 0.9500 . ?
O1D C16D 1.550(17) . ?
C16D H26M 0.9800 . ?
C16D H26N 0.9800 . ?
C16D H26O 0.9800 . ?
C17D H27M 0.9800 . ?
C17D H27N 0.9800 . ?
C17D H27O 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
C12E C11E C10E 118.1(12) . . ?
C12E C11E H11A 121.0 . . ?
C10E C11E H11A 121.0 . . ?
F4A B1A F3A 110.2(9) . . ?
F4A B1A F1A 111.3(10) . . ?
F3A B1A F1A 110.8(9) . . ?
F4A B1A F2A 108.2(9) . . ?
F3A B1A F2A 107.6(10) . . ?
F1A B1A F2A 108.6(9) . . ?
C2A C1A C1B 108.1(12) . . ?
C2A C1A H1AA 110.1 . . ?
C1B C1A H1AA 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
C1B C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
C1A C2A C3A 110.6(12) . . ?
C1A C2A H2AA 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C4A C3A C2A 112.9(12) . . ?
C4A C3A H3AA 109.0 . . ?
C2A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
C2A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
N2A C4A C3A 116.7(11) . . ?
N2A C4A H4AA 108.1 . . ?
C3A C4A H4AA 108.1 . . ?
N2A C4A H4AB 108.1 . . ?
C3A C4A H4AB 108.1 . . ?
H4AA C4A H4AB 107.3 . . ?
N1A C5A C8A 123.5(13) . . ?
N1A C5A N2A 106.8(11) . . ?
C8A C5A N2A 129.5(13) . . ?
N2A C6A C7A 107.8(13) . . ?
N2A C6A H6AA 126.1 . . ?
C7A C6A H6AA 126.1 . . ?
C6A C7A N1A 109.3(11) . . ?
C6A C7A H7AA 125.3 . . ?
N1A C7A H7AA 125.3 . . ?
N3A C8A C5A 113.8(12) . . ?
N3A C8A H8AA 123.1 . . ?
C5A C8A H8AA 123.1 . . ?
C13A C9A N3A 108.6(11) . . ?
C13A C9A C17A 109.3(11) . . ?
N3A C9A C17A 113.6(12) . . ?
C13A C9A H9AA 108.4 . . ?
N3A C9A H9AA 108.4 . . ?
C17A C9A H9AA 108.4 . . ?
O1A C10A C15A 116(2) . . ?
O1A C10A C11A 132.6(19) . . ?
C15A C10A C11A 111.5(19) . . ?
C12A C11A C10A 122.1(17) . . ?
C12A C11A H11B 118.9 . . ?
C10A C11A H11B 118.9 . . ?
C13A C12A C11A 127.0(15) . . ?
C13A C12A H12A 116.5 . . ?
C11A C12A H12A 116.5 . . ?
C12A C13A C14A 115.8(15) . . ?
C12A C13A C9A 127.4(15) . . ?
C14A C13A C9A 116.8(14) . . ?
C13A C14A C15A 118.1(15) . . ?
C13A C14A H14A 121.0 . . ?
C15A C14A H14A 121.0 . . ?
C10A C15A C14A 125.1(18) . . ?
C10A C15A H15A 117.4 . . ?
C14A C15A H15A 117.4 . . ?
O1A C16A H16A 109.5 . . ?
O1A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O1A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9A C17A H17A 109.5 . . ?
C9A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C9A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C2B C1B C1A 110.1(10) . . ?
C2B C1B H1BA 109.6 . . ?
C1A C1B H1BA 109.6 . . ?
C2B C1B H1BB 109.6 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.2 . . ?
C3B C2B C1B 115.1(11) . . ?
C3B C2B H2BA 108.5 . . ?
C1B C2B H2BA 108.5 . . ?
C3B C2B H2BB 108.5 . . ?
C1B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?
C4B C3B C2B 115.3(12) . . ?
C4B C3B H3BA 108.5 . . ?
C2B C3B H3BA 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
C2B C3B H3BB 108.5 . . ?
H3BA C3B H3BB 107.5 . . ?
C3B C4B N2B 112.6(10) . . ?
C3B C4B H4BA 109.1 . . ?
N2B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
N2B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
N1B C5B N2B 115.2(12) . . ?
N1B C5B C8B 120.2(13) . . ?
N2B C5B C8B 124.4(12) . . ?
N1B C5B C7B 41.0(7) . . ?
N2B C5B C7B 74.1(8) . . ?
C8B C5B C7B 160.7(11) . . ?
C7B C6B N2B 107.5(13) . . ?
C7B C6B H6BA 126.2 . . ?
N2B C6B H6BA 126.2 . . ?
C6B C7B N1B 110.4(12) . . ?
C6B C7B C5B 74.0(9) . . ?
N1B C7B C5B 36.4(6) . . ?
C6B C7B H7BA 124.8 . . ?
N1B C7B H7BA 124.8 . . ?
C5B C7B H7BA 161.2 . . ?
N3B C8B C5B 116.7(12) . . ?
N3B C8B H8BA 121.7 . . ?
C5B C8B H8BA 121.7 . . ?
C2C C1C C1D 112.0(11) . . ?
C2C C1C H1CA 109.2 . . ?
C1D C1C H1CA 109.2 . . ?
C2C C1C H1CB 109.2 . . ?
C1D C1C H1CB 109.2 . . ?
H1CA C1C H1CB 107.9 . . ?
C1C C2C C3C 113.3(13) . . ?
C1C C2C H2CA 108.9 . . ?
C3C C2C H2CA 108.9 . . ?
C1C C2C H2CB 108.9 . . ?
C3C C2C H2CB 108.9 . . ?
H2CA C2C H2CB 107.7 . . ?
C2C C3C C4C 115.4(11) . . ?
C2C C3C H3CA 108.4 . . ?
C4C C3C H3CA 108.4 . . ?
C2C C3C H3CB 108.4 . . ?
C4C C3C H3CB 108.4 . . ?
H3CA C3C H3CB 107.5 . . ?
N2C C4C C3C 111.8(12) . . ?
N2C C4C H4CA 109.3 . . ?
C3C C4C H4CA 109.3 . . ?
N2C C4C H4CB 109.3 . . ?
C3C C4C H4CB 109.3 . . ?
H4CA C4C H4CB 107.9 . . ?
N2C C5C N1C 113.2(13) . . ?
N2C C5C C8C 131.1(14) . . ?
N1C C5C C8C 115.7(13) . . ?
C7C C6C N2C 105.7(12) . . ?
C7C C6C H6CA 127.1 . . ?
N2C C6C H6CA 127.1 . . ?
N1C C7C C6C 113.3(14) . . ?
N1C C7C H7CA 123.4 . . ?
C6C C7C H7CA 123.4 . . ?
N3C C8C C5C 118.1(13) . . ?
N3C C8C H8CA 120.9 . . ?
C5C C8C H8CA 120.9 . . ?
C2D C1D C1C 108.5(10) . . ?
C2D C1D H1DA 110.0 . . ?
C1C C1D H1DA 110.0 . . ?
C2D C1D H1DB 110.0 . . ?
C1C C1D H1DB 110.0 . . ?
H1DA C1D H1DB 108.4 . . ?
C3D C2D C1D 110.2(10) . . ?
C3D C2D H2DA 109.6 . . ?
C1D C2D H2DA 109.6 . . ?
C3D C2D H2DB 109.6 . . ?
C1D C2D H2DB 109.6 . . ?
H2DA C2D H2DB 108.1 . . ?
C4D C3D C2D 115.8(10) . . ?
C4D C3D H3DA 108.3 . . ?
C2D C3D H3DA 108.3 . . ?
C4D C3D H3DB 108.3 . . ?
C2D C3D H3DB 108.3 . . ?
H3DA C3D H3DB 107.4 . . ?
C3D C4D N2D 111.7(11) . . ?
C3D C4D H4DA 109.3 . . ?
N2D C4D H4DA 109.3 . . ?
C3D C4D H4DB 109.3 . . ?
N2D C4D H4DB 109.3 . . ?
H4DA C4D H4DB 107.9 . . ?
N2D C5D N1D 110.9(11) . . ?
N2D C5D C8D 132.1(13) . . ?
N1D C5D C8D 116.9(12) . . ?
C7D C6D N2D 102.4(10) . . ?
C7D C6D H6DA 128.8 . . ?
N2D C6D H6DA 128.8 . . ?
N1D C7D C6D 111.0(12) . . ?
N1D C7D H7DA 124.5 . . ?
C6D C7D H7DA 124.5 . . ?
N3D C8D C5D 117.1(13) . . ?
N3D C8D H8DA 121.5 . . ?
C5D C8D H8DA 121.5 . . ?
C2E C1E C1F 114.2(9) . . ?
C2E C1E H1EA 108.7 . . ?
C1F C1E H1EA 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
C1F C1E H1EB 108.7 . . ?
H1EA C1E H1EB 107.6 . . ?
C3E C2E C1E 112.7(9) . . ?
C3E C2E H2EA 109.0 . . ?
C1E C2E H2EA 109.0 . . ?
C3E C2E H2EB 109.0 . . ?
C1E C2E H2EB 109.0 . . ?
H2EA C2E H2EB 107.8 . . ?
C2E C3E C4E 112.2(9) . . ?
C2E C3E H3EA 109.2 . . ?
C4E C3E H3EA 109.2 . . ?
C2E C3E H3EB 109.2 . . ?
C4E C3E H3EB 109.2 . . ?
H3EA C3E H3EB 107.9 . . ?
N2E C4E C3E 111.6(11) . . ?
N2E C4E H4EA 109.3 . . ?
C3E C4E H4EA 109.3 . . ?
N2E C4E H4EB 109.3 . . ?
C3E C4E H4EB 109.3 . . ?
H4EA C4E H4EB 108.0 . . ?
N1E C5E N2E 113.4(12) . . ?
N1E C5E C8E 120.5(12) . . ?
N2E C5E C8E 126.1(13) . . ?
C7E C6E N2E 106.1(11) . . ?
C7E C6E H6EA 127.0 . . ?
N2E C6E H6EA 127.0 . . ?
C6E C7E N1E 111.7(10) . . ?
C6E C7E H7EA 124.1 . . ?
N1E C7E H7EA 124.1 . . ?
N3E C8E C5E 112.8(11) . . ?
N3E C8E H8EA 123.6 . . ?
C5E C8E H8EA 123.6 . . ?
N3E C9E C13E 107.7(12) . . ?
N3E C9E C17E 111.8(14) . . ?
C13E C9E C17E 111.5(15) . . ?
N3E C9E H9EA 108.6 . . ?
C13E C9E H9EA 108.6 . . ?
C17E C9E H9EA 108.6 . . ?
C15E C10E O1E 118.1(15) . . ?
C15E C10E C11E 118.3(14) . . ?
O1E C10E C11E 123.4(13) . . ?
C13E C12E C11E 122.7(13) . . ?
C13E C12E H12B 118.6 . . ?
C11E C12E H12B 118.6 . . ?
C12E C13E C14E 117.8(13) . . ?
C12E C13E C9E 124.0(14) . . ?
C14E C13E C9E 118.2(12) . . ?
C15E C14E C13E 116.9(13) . . ?
C15E C14E H14B 121.5 . . ?
C13E C14E H14B 121.5 . . ?
C14E C15E C10E 125.9(15) . . ?
C14E C15E H15B 117.1 . . ?
C10E C15E H15B 117.1 . . ?
O1E C16E H16D 109.5 . . ?
O1E C16E H16E 109.5 . . ?
H16D C16E H16E 109.5 . . ?
O1E C16E H16F 109.5 . . ?
H16D C16E H16F 109.5 . . ?
H16E C16E H16F 109.5 . . ?
C9E C17E H17D 109.5 . . ?
C9E C17E H17E 109.5 . . ?
H17D C17E H17E 109.5 . . ?
C9E C17E H17F 109.5 . . ?
H17D C17E H17F 109.5 . . ?
H17E C17E H17F 109.5 . . ?
C2F C1F C1E 116.4(10) . . ?
C2F C1F H1FA 108.2 . . ?
C1E C1F H1FA 108.2 . . ?
C2F C1F H1FB 108.2 . . ?
C1E C1F H1FB 108.2 . . ?
H1FA C1F H1FB 107.3 . . ?
C1F C2F C3F 113.5(11) . . ?
C1F C2F H2FA 108.9 . . ?
C3F C2F H2FA 108.9 . . ?
C1F C2F H2FB 108.9 . . ?
C3F C2F H2FB 108.9 . . ?
H2FA C2F H2FB 107.7 . . ?
C2F C3F C4F 113.2(10) . . ?
C2F C3F H3FA 108.9 . . ?
C4F C3F H3FA 108.9 . . ?
C2F C3F H3FB 108.9 . . ?
C4F C3F H3FB 108.9 . . ?
H3FA C3F H3FB 107.7 . . ?
N2F C4F C3F 111.2(10) . . ?
N2F C4F H4FA 109.4 . . ?
C3F C4F H4FA 109.4 . . ?
N2F C4F H4FB 109.4 . . ?
C3F C4F H4FB 109.4 . . ?
H4FA C4F H4FB 108.0 . . ?
N1F C5F N2F 110.9(11) . . ?
N1F C5F C8F 119.8(12) . . ?
N2F C5F C8F 128.0(11) . . ?
C7F C6F N2F 109.3(12) . . ?
C7F C6F H6FA 125.4 . . ?
N2F C6F H6FA 125.4 . . ?
C6F C7F N1F 106.2(11) . . ?
C6F C7F H7FA 126.9 . . ?
N1F C7F H7FA 126.9 . . ?
N3F C8F C5F 114.8(11) . . ?
N3F C8F H8FA 122.6 . . ?
C5F C8F H8FA 122.6 . . ?
N3F C9F C13F 110.1(10) . . ?
N3F C9F C17F 116.9(11) . . ?
C13F C9F C17F 106.6(10) . . ?
N3F C9F H9FA 107.6 . . ?
C13F C9F H9FA 107.6 . . ?
C17F C9F H9FA 107.6 . . ?
O1F C10F C11F 122.5(12) . . ?
O1F C10F C15F 114.6(14) . . ?
C11F C10F C15F 122.8(15) . . ?
C10F C11F C12F 114.5(12) . . ?
C10F C11F H11C 122.8 . . ?
C12F C11F H11C 122.8 . . ?
C11F C12F C13F 126.7(12) . . ?
C11F C12F H12C 116.6 . . ?
C13F C12F H12C 116.6 . . ?
C14F C13F C12F 112.3(13) . . ?
C14F C13F C9F 122.5(12) . . ?
C12F C13F C9F 124.9(11) . . ?
C13F C14F C15F 125.1(13) . . ?
C13F C14F H14C 117.4 . . ?
C15F C14F H14C 117.4 . . ?
C14F C15F C10F 118.4(14) . . ?
C14F C15F H15C 120.8 . . ?
C10F C15F H15C 120.8 . . ?
O1F C16F H16G 109.5 . . ?
O1F C16F H16H 109.5 . . ?
H16G C16F H16H 109.5 . . ?
O1F C16F H16I 109.5 . . ?
H16G C16F H16I 109.5 . . ?
H16H C16F H16I 109.5 . . ?
C9F C17F H17G 109.5 . . ?
C9F C17F H17H 109.5 . . ?
H17G C17F H17H 109.5 . . ?
C9F C17F H17I 109.5 . . ?
H17G C17F H17I 109.5 . . ?
H17H C17F H17I 109.5 . . ?
C2G C1G C1H 112.8(10) . . ?
C2G C1G H1GA 109.0 . . ?
C1H C1G H1GA 109.0 . . ?
C2G C1G H1GB 109.0 . . ?
C1H C1G H1GB 109.0 . . ?
H1GA C1G H1GB 107.8 . . ?
C1G C2G C3G 115.7(10) . . ?
C1G C2G H2GA 108.4 . . ?
C3G C2G H2GA 108.4 . . ?
C1G C2G H2GB 108.4 . . ?
C3G C2G H2GB 108.4 . . ?
H2GA C2G H2GB 107.4 . . ?
C4G C3G C2G 114.2(10) . . ?
C4G C3G H3GA 108.7 . . ?
C2G C3G H3GA 108.7 . . ?
C4G C3G H3GB 108.7 . . ?
C2G C3G H3GB 108.7 . . ?
H3GA C3G H3GB 107.6 . . ?
N2G C4G C3G 110.6(10) . . ?
N2G C4G H4GA 109.5 . . ?
C3G C4G H4GA 109.5 . . ?
N2G C4G H4GB 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 108.1 . . ?
N1G C5G N2G 114.0(11) . . ?
N1G C5G C8G 118.8(12) . . ?
N2G C5G C8G 127.0(12) . . ?
C7G C6G N2G 104.3(11) . . ?
C7G C6G H6GA 127.9 . . ?
N2G C6G H6GA 127.9 . . ?
C6G C7G N1G 113.5(11) . . ?
C6G C7G H7GA 123.3 . . ?
N1G C7G H7GA 123.3 . . ?
N3G C8G C5G 116.3(12) . . ?
N3G C8G H8GA 121.9 . . ?
C5G C8G H8GA 121.9 . . ?
N3G C9G C17G 110.9(10) . . ?
N3G C9G C13G 110.0(10) . . ?
C17G C9G C13G 111.3(10) . . ?
N3G C9G H9GA 108.2 . . ?
C17G C9G H9GA 108.2 . . ?
C13G C9G H9GA 108.2 . . ?
C11G C10G O1G 122.8(17) . . ?
C11G C10G C15G 118.0(15) . . ?
O1G C10G C15G 119.2(14) . . ?
C10G C11G C12G 121.5(16) . . ?
C10G C11G H11D 119.3 . . ?
C12G C11G H11D 119.3 . . ?
C13G C12G C11G 114.3(13) . . ?
C13G C12G H12D 122.8 . . ?
C11G C12G H12D 122.8 . . ?
C14G C13G C12G 119.8(14) . . ?
C14G C13G C9G 122.8(14) . . ?
C12G C13G C9G 116.9(13) . . ?
C15G C14G C13G 123.7(16) . . ?
C15G C14G H14D 118.2 . . ?
C13G C14G H14D 118.2 . . ?
C14G C15G C10G 122.6(14) . . ?
C14G C15G H15D 118.7 . . ?
C10G C15G H15D 118.7 . . ?
O1G C16G H16J 109.5 . . ?
O1G C16G H16K 109.5 . . ?
H16J C16G H16K 109.5 . . ?
O1G C16G H16L 109.5 . . ?
H16J C16G H16L 109.5 . . ?
H16K C16G H16L 109.5 . . ?
C9G C17G H17J 109.5 . . ?
C9G C17G H17K 109.5 . . ?
H17J C17G H17K 109.5 . . ?
C9G C17G H17L 109.5 . . ?
H17J C17G H17L 109.5 . . ?
H17K C17G H17L 109.5 . . ?
C1G C1H C2H 113.6(10) . . ?
C1G C1H H1HA 108.8 . . ?
C2H C1H H1HA 108.8 . . ?
C1G C1H H1HB 108.8 . . ?
C2H C1H H1HB 108.8 . . ?
H1HA C1H H1HB 107.7 . . ?
C3H C2H C1H 114.2(10) . . ?
C3H C2H H2HA 108.7 . . ?
C1H C2H H2HA 108.7 . . ?
C3H C2H H2HB 108.7 . . ?
C1H C2H H2HB 108.7 . . ?
H2HA C2H H2HB 107.6 . . ?
C2H C3H C4H 115.3(11) . . ?
C2H C3H H3HA 108.4 . . ?
C4H C3H H3HA 108.4 . . ?
C2H C3H H3HB 108.4 . . ?
C4H C3H H3HB 108.4 . . ?
H3HA C3H H3HB 107.5 . . ?
N2H C4H C3H 112.8(11) . . ?
N2H C4H H4HA 109.0 . . ?
C3H C4H H4HA 109.0 . . ?
N2H C4H H4HB 109.0 . . ?
C3H C4H H4HB 109.0 . . ?
H4HA C4H H4HB 107.8 . . ?
N1H C5H N2H 112.2(11) . . ?
N1H C5H C8H 118.5(12) . . ?
N2H C5H C8H 129.2(12) . . ?
C7H C6H N2H 106.4(11) . . ?
C7H C6H H6HA 126.8 . . ?
N2H C6H H6HA 126.8 . . ?
C6H C7H N1H 110.9(11) . . ?
C6H C7H H7HA 124.6 . . ?
N1H C7H H7HA 124.6 . . ?
N3S C8H N3H 4(2) . . ?
N3S C8H C5H 119.6(16) . . ?
N3H C8H C5H 116.2(14) . . ?
N3S C8H H8HA 118.4 . . ?
N3H C8H H8HA 121.9 . . ?
C5H C8H H8HA 121.9 . . ?
C1J C1I C2I 117.7(10) . . ?
C1J C1I H1IA 107.9 . . ?
C2I C1I H1IA 107.9 . . ?
C1J C1I H1IB 107.9 . . ?
C2I C1I H1IB 107.9 . . ?
H1IA C1I H1IB 107.2 . . ?
C1I C2I C3I 116.7(10) . . ?
C1I C2I H2IA 108.1 . . ?
C3I C2I H2IA 108.1 . . ?
C1I C2I H2IB 108.1 . . ?
C3I C2I H2IB 108.1 . . ?
H2IA C2I H2IB 107.3 . . ?
C4I C3I C2I 114.0(9) . . ?
C4I C3I H3IA 108.7 . . ?
C2I C3I H3IA 108.7 . . ?
C4I C3I H3IB 108.7 . . ?
C2I C3I H3IB 108.7 . . ?
H3IA C3I H3IB 107.6 . . ?
N2I C4I C3I 113.9(10) . . ?
N2I C4I H4IA 108.8 . . ?
C3I C4I H4IA 108.8 . . ?
N2I C4I H4IB 108.8 . . ?
C3I C4I H4IB 108.8 . . ?
H4IA C4I H4IB 107.7 . . ?
C8I C5I N2I 132.8(15) . . ?
C8I C5I N1I 118.5(12) . . ?
N2I C5I N1I 107.8(12) . . ?
C7I C6I N2I 106.5(13) . . ?
C7I C6I H6IA 126.7 . . ?
N2I C6I H6IA 126.7 . . ?
C6I C7I N1I 107.0(13) . . ?
C6I C7I H7IA 126.5 . . ?
N1I C7I H7IA 126.5 . . ?
N3I C8I C5I 120.7(14) . . ?
N3I C8I H8IA 119.7 . . ?
C5I C8I H8IA 119.7 . . ?
C1I C1J C2J 113.4(10) . . ?
C1I C1J H1JA 108.9 . . ?
C2J C1J H1JA 108.9 . . ?
C1I C1J H1JB 108.9 . . ?
C2J C1J H1JB 108.9 . . ?
H1JA C1J H1JB 107.7 . . ?
C1J C2J C3J 115.7(9) . . ?
C1J C2J H2JA 108.4 . . ?
C3J C2J H2JA 108.4 . . ?
C1J C2J H2JB 108.4 . . ?
C3J C2J H2JB 108.4 . . ?
H2JA C2J H2JB 107.4 . . ?
C4J C3J C2J 117.9(10) . . ?
C4J C3J H3JA 107.8 . . ?
C2J C3J H3JA 107.8 . . ?
C4J C3J H3JB 107.8 . . ?
C2J C3J H3JB 107.8 . . ?
H3JA C3J H3JB 107.2 . . ?
N2J C4J C3J 111.1(9) . . ?
N2J C4J H4JA 109.4 . . ?
C3J C4J H4JA 109.4 . . ?
N2J C4J H4JB 109.4 . . ?
C3J C4J H4JB 109.4 . . ?
H4JA C4J H4JB 108.0 . . ?
N1J C5J N2J 114.1(11) . . ?
N1J C5J C8J 118.7(11) . . ?
N2J C5J C8J 127.1(13) . . ?
N1J C5J C7J 39.7(6) . . ?
N2J C5J C7J 74.5(8) . . ?
C8J C5J C7J 158.2(11) . . ?
C7J C6J N2J 108.8(13) . . ?
C7J C6J H6JA 125.6 . . ?
N2J C6J H6JA 125.6 . . ?
C6J C7J N1J 114.4(15) . . ?
C6J C7J C5J 74.7(11) . . ?
N1J C7J C5J 39.7(7) . . ?
C6J C7J H7JA 122.8 . . ?
N1J C7J H7JA 122.8 . . ?
C5J C7J H7JA 162.5 . . ?
N3J C8J C5J 118.3(12) . . ?
N3J C8J H8JA 120.8 . . ?
C5J C8J H8JA 120.8 . . ?
N3J C9J C17J 114.6(11) . . ?
N3J C9J C13J 112.1(10) . . ?
C17J C9J C13J 110.1(12) . . ?
N3J C9J H9JA 106.5 . . ?
C17J C9J H9JA 106.5 . . ?
C13J C9J H9JA 106.5 . . ?
C15J C10J O1J 113.3(12) . . ?
C15J C10J C11J 122.8(15) . . ?
O1J C10J C11J 123.9(13) . . ?
C10J C11J C12J 117.0(13) . . ?
C10J C11J H11E 121.5 . . ?
C12J C11J H11E 121.5 . . ?
C13J C12J C11J 123.3(13) . . ?
C13J C12J H12E 118.3 . . ?
C11J C12J H12E 118.3 . . ?
C14J C13J C12J 118.0(14) . . ?
C14J C13J C9J 121.5(12) . . ?
C12J C13J C9J 120.5(12) . . ?
C13J C14J C15J 118.2(12) . . ?
C13J C14J H14E 120.9 . . ?
C15J C14J H14E 120.9 . . ?
C10J C15J C14J 120.6(12) . . ?
C10J C15J H15E 119.7 . . ?
C14J C15J H15E 119.7 . . ?
O1J C16J H16M 109.5 . . ?
O1J C16J H16N 109.5 . . ?
H16M C16J H16N 109.5 . . ?
O1J C16J H16O 109.5 . . ?
H16M C16J H16O 109.5 . . ?
H16N C16J H16O 109.5 . . ?
C9J C17J H17M 109.5 . . ?
C9J C17J H17N 109.5 . . ?
H17M C17J H17N 109.5 . . ?
C9J C17J H17O 109.5 . . ?
H17M C17J H17O 109.5 . . ?
H17N C17J H17O 109.5 . . ?
C1L C1K C2K 111.6(11) . . ?
C1L C1K H1KA 109.3 . . ?
C2K C1K H1KA 109.3 . . ?
C1L C1K H1KB 109.3 . . ?
C2K C1K H1KB 109.3 . . ?
H1KA C1K H1KB 108.0 . . ?
C1K C2K C3K 113.0(10) . . ?
C1K C2K H2KA 109.0 . . ?
C3K C2K H2KA 109.0 . . ?
C1K C2K H2KB 109.0 . . ?
C3K C2K H2KB 109.0 . . ?
H2KA C2K H2KB 107.8 . . ?
C4K C3K C2K 113.5(11) . . ?
C4K C3K H3KA 108.9 . . ?
C2K C3K H3KA 108.9 . . ?
C4K C3K H3KB 108.9 . . ?
C2K C3K H3KB 108.9 . . ?
H3KA C3K H3KB 107.7 . . ?
N2K C4K C3K 112.5(10) . . ?
N2K C4K H4KA 109.1 . . ?
C3K C4K H4KA 109.1 . . ?
N2K C4K H4KB 109.1 . . ?
C3K C4K H4KB 109.1 . . ?
H4KA C4K H4KB 107.8 . . ?
N1K C5K N2K 110.3(13) . . ?
N1K C5K C8K 123.0(14) . . ?
N2K C5K C8K 126.7(15) . . ?
C7K C6K N2K 105.0(13) . . ?
C7K C6K H6KA 127.5 . . ?
N2K C6K H6KA 127.5 . . ?
C6K C7K N1K 110.4(12) . . ?
C6K C7K H7KA 124.8 . . ?
N1K C7K H7KA 124.8 . . ?
N3K C8K C5K 113.5(12) . . ?
N3K C8K H8KA 123.2 . . ?
C5K C8K H8KA 123.2 . . ?
C1K C1L C2L 108.7(12) . . ?
C1K C1L H1LA 110.0 . . ?
C2L C1L H1LA 110.0 . . ?
C1K C1L H1LB 110.0 . . ?
C2L C1L H1LB 110.0 . . ?
H1LA C1L H1LB 108.3 . . ?
C1L C2L C3L 111.9(11) . . ?
C1L C2L H2LA 109.2 . . ?
C3L C2L H2LA 109.2 . . ?
C1L C2L H2LB 109.2 . . ?
C3L C2L H2LB 109.2 . . ?
H2LA C2L H2LB 107.9 . . ?
C2L C3L C4L 115.7(11) . . ?
C2L C3L H3LA 108.4 . . ?
C4L C3L H3LA 108.4 . . ?
C2L C3L H3LB 108.4 . . ?
C4L C3L H3LB 108.4 . . ?
H3LA C3L H3LB 107.4 . . ?
N2L C4L C3L 104.3(10) . . ?
N2L C4L H4LA 110.9 . . ?
C3L C4L H4LA 110.9 . . ?
N2L C4L H4LB 110.9 . . ?
C3L C4L H4LB 110.9 . . ?
H4LA C4L H4LB 108.9 . . ?
N1L C5L N2L 115.2(12) . . ?
N1L C5L C8L 117.4(14) . . ?
N2L C5L C8L 127.0(14) . . ?
C7L C6L N2L 104.7(14) . . ?
C7L C6L H6LA 127.6 . . ?
N2L C6L H6LA 127.6 . . ?
N1L C7L C6L 112.4(13) . . ?
N1L C7L H7LA 123.8 . . ?
C6L C7L H7LA 123.8 . . ?
N3L C8L C5L 120.6(14) . . ?
N3L C8L H8LA 119.7 . . ?
C5L C8L H8LA 119.7 . . ?
N3L C9L C17L 116.9(13) . . ?
N3L C9L C13L 110.2(11) . . ?
C17L C9L C13L 109.0(12) . . ?
N3L C9L H9LA 106.7 . . ?
C17L C9L H9LA 106.7 . . ?
C13L C9L H9LA 106.7 . . ?
C11L C10L O1L 126.6(14) . . ?
C11L C10L C15L 120.7(12) . . ?
O1L C10L C15L 112.5(14) . . ?
C10L C11L C12L 121.0(14) . . ?
C10L C11L H11F 119.5 . . ?
C12L C11L H11F 119.5 . . ?
C11L C12L C13L 119.9(15) . . ?
C11L C12L H12F 120.1 . . ?
C13L C12L H12F 120.1 . . ?
C14L C13L C12L 113.7(14) . . ?
C14L C13L C9L 127.4(14) . . ?
C12L C13L C9L 118.8(16) . . ?
C15L C14L C13L 124.0(15) . . ?
C15L C14L H14F 118.0 . . ?
C13L C14L H14F 118.0 . . ?
C14L C15L C10L 120.2(15) . . ?
C14L C15L H15F 119.9 . . ?
C10L C15L H15F 119.9 . . ?
O1L C16L H16P 109.5 . . ?
O1L C16L H16Q 109.5 . . ?
H16P C16L H16Q 109.5 . . ?
O1L C16L H16R 109.5 . . ?
H16P C16L H16R 109.5 . . ?
H16Q C16L H16R 109.5 . . ?
C9L C17L H17P 109.5 . . ?
C9L C17L H17Q 109.5 . . ?
H17P C17L H17Q 109.5 . . ?
C9L C17L H17R 109.5 . . ?
H17P C17L H17R 109.5 . . ?
H17Q C17L H17R 109.5 . . ?
C5A N1A C7A 106.1(11) . . ?
C5A N1A Ni1 109.1(8) . . ?
C7A N1A Ni1 144.8(9) . . ?
C6A N2A C5A 109.9(12) . . ?
C6A N2A C4A 127.2(13) . . ?
C5A N2A C4A 121.2(11) . . ?
C8A N3A C9A 119.4(11) . . ?
C8A N3A Ni1 114.4(8) . . ?
C9A N3A Ni1 126.1(10) . . ?
C5B N1B C7B 102.6(12) . . ?
C5B N1B Ni2 114.9(9) . . ?
C7B N1B Ni2 142.4(9) . . ?
C6B N2B C5B 104.3(10) . . ?
C6B N2B C4B 126.2(11) . . ?
C5B N2B C4B 128.5(11) . . ?
C7C N1C C5C 100.9(12) . . ?
C7C N1C Ni1 146.6(10) . . ?
C5C N1C Ni1 112.4(9) . . ?
C5C N2C C6C 106.9(12) . . ?
C5C N2C C4C 128.6(13) . . ?
C6C N2C C4C 123.6(11) . . ?
C5D N1D C7D 104.6(10) . . ?
C5D N1D Ni3 113.8(8) . . ?
C7D N1D Ni3 141.5(10) . . ?
C5D N2D C6D 110.9(11) . . ?
C5D N2D C4D 127.6(11) . . ?
C6D N2D C4D 120.5(10) . . ?
C5E N1E C7E 103.6(10) . . ?
C5E N1E Ni1 113.6(9) . . ?
C7E N1E Ni1 142.7(8) . . ?
C5E N2E C6E 105.2(10) . . ?
C5E N2E C4E 125.3(11) . . ?
C6E N2E C4E 128.2(11) . . ?
C8E N3E C9E 119.3(12) . . ?
C8E N3E Ni1 113.8(8) . . ?
C9E N3E Ni1 126.7(11) . . ?
C5F N1F C7F 106.5(11) . . ?
C5F N1F Ni4 112.2(9) . . ?
C7F N1F Ni4 141.0(9) . . ?
C5F N2F C6F 107.1(11) . . ?
C5F N2F C4F 129.2(11) . . ?
C6F N2F C4F 123.3(12) . . ?
C8F N3F C9F 118.1(10) . . ?
C8F N3F Ni4 114.2(8) . . ?
C9F N3F Ni4 127.6(8) . . ?
C5G N1G C7G 101.7(10) . . ?
C5G N1G Ni2 114.0(8) . . ?
C7G N1G Ni2 144.2(8) . . ?
C5G N2G C6G 106.4(10) . . ?
C5G N2G C4G 127.3(10) . . ?
C6G N2G C4G 124.5(11) . . ?
C8G N3G C9G 121.2(11) . . ?
C8G N3G Ni2 112.3(9) . . ?
C9G N3G Ni2 126.4(9) . . ?
C5H N1H C7H 104.0(10) . . ?
C5H N1H Ni3 113.0(9) . . ?
C7H N1H Ni3 142.7(9) . . ?
C5H N2H C6H 106.5(10) . . ?
C5H N2H C4H 128.3(11) . . ?
C6H N2H C4H 124.6(11) . . ?
C5I N1I C7I 108.4(11) . . ?
C5I N1I Ni2 112.2(8) . . ?
C7I N1I Ni2 139.3(10) . . ?
C5I N2I C6I 110.3(12) . . ?
C5I N2I C4I 125.1(13) . . ?
C6I N2I C4I 123.4(12) . . ?
C7J N1J C5J 100.6(10) . . ?
C7J N1J Ni4 147.1(10) . . ?
C5J N1J Ni4 111.9(8) . . ?
C5J N2J C6J 102.0(12) . . ?
C5J N2J C4J 131.0(12) . . ?
C6J N2J C4J 126.0(10) . . ?
C8J N3J C9J 120.3(12) . . ?
C8J N3J Ni4 111.8(9) . . ?
C9J N3J Ni4 127.5(8) . . ?
C5K N1K C7K 105.5(12) . . ?
C5K N1K Ni3 112.2(10) . . ?
C7K N1K Ni3 142.3(10) . . ?
C5K N2K C6K 108.8(12) . . ?
C5K N2K C4K 129.8(13) . . ?
C6K N2K C4K 121.4(14) . . ?
C5L N1L C7L 102.3(12) . . ?
C5L N1L Ni4 113.0(9) . . ?
C7L N1L Ni4 144.6(11) . . ?
C5L N2L C6L 105.3(13) . . ?
C5L N2L C4L 132.6(13) . . ?
C6L N2L C4L 122.1(14) . . ?
C8L N3L C9L 124.7(13) . . ?
C8L N3L Ni4 107.7(10) . . ?
C9L N3L Ni4 127.7(11) . . ?
N1E Ni1 N1A 94.2(4) . . ?
N1E Ni1 N1C 94.7(4) . . ?
N1A Ni1 N1C 91.7(4) . . ?
N1E Ni1 N3C 90.9(4) . . ?
N1A Ni1 N3C 170.7(4) . . ?
N1C Ni1 N3C 80.2(4) . . ?
N1E Ni1 N3A 170.7(4) . . ?
N1A Ni1 N3A 79.2(4) . . ?
N1C Ni1 N3A 92.0(4) . . ?
N3C Ni1 N3A 96.5(4) . . ?
N1E Ni1 N3E 79.3(4) . . ?
N1A Ni1 N3E 92.2(4) . . ?
N1C Ni1 N3E 173.1(4) . . ?
N3C Ni1 N3E 96.4(4) . . ?
N3A Ni1 N3E 94.4(4) . . ?
N1G Ni2 N1I 95.9(4) . . ?
N1G Ni2 N1B 93.5(4) . . ?
N1I Ni2 N1B 97.1(4) . . ?
N1G Ni2 N3G 78.3(4) . . ?
N1I Ni2 N3G 170.7(5) . . ?
N1B Ni2 N3G 90.5(4) . . ?
N1G Ni2 N3I 95.6(4) . . ?
N1I Ni2 N3I 76.5(5) . . ?
N1B Ni2 N3I 169.3(4) . . ?
N3G Ni2 N3I 96.8(4) . . ?
N1G Ni2 N3B 168.2(4) . . ?
N1I Ni2 N3B 92.8(4) . . ?
N1B Ni2 N3B 77.5(4) . . ?
N3G Ni2 N3B 94.0(4) . . ?
N3I Ni2 N3B 94.1(5) . . ?
N1H Ni3 N1K 95.2(4) . . ?
N1H Ni3 N1D 94.6(4) . . ?
N1K Ni3 N1D 94.1(4) . . ?
N1H Ni3 N3D 91.2(4) . . ?
N1K Ni3 N3D 170.2(4) . . ?
N1D Ni3 N3D 78.1(4) . . ?
N1H Ni3 N3H 78.6(5) . . ?
N1K Ni3 N3H 91.7(9) . . ?
N1D Ni3 N3H 171.5(6) . . ?
N3D Ni3 N3H 96.7(9) . . ?
N1H Ni3 N3K 172.4(5) . . ?
N1K Ni3 N3K 78.2(5) . . ?
N1D Ni3 N3K 89.6(4) . . ?
N3D Ni3 N3K 95.8(5) . . ?
N3H Ni3 N3K 97.7(4) . . ?
N1H Ni3 N3S 79.3(5) . . ?
N1K Ni3 N3S 90.1(11) . . ?
N1D Ni3 N3S 173.0(7) . . ?
N3D Ni3 N3S 98.3(11) . . ?
N3H Ni3 N3S 1.7(16) . . ?
N3K Ni3 N3S 96.8(5) . . ?
N1L Ni4 N1F 93.8(4) . . ?
N1L Ni4 N1J 96.4(4) . . ?
N1F Ni4 N1J 96.9(4) . . ?
N1L Ni4 N3F 90.7(4) . . ?
N1F Ni4 N3F 78.8(4) . . ?
N1J Ni4 N3F 172.0(5) . . ?
N1L Ni4 N3L 80.6(5) . . ?
N1F Ni4 N3L 170.3(4) . . ?
N1J Ni4 N3L 91.6(4) . . ?
N3F Ni4 N3L 93.4(4) . . ?
N1L Ni4 N3J 172.9(4) . . ?
N1F Ni4 N3J 92.2(4) . . ?
N1J Ni4 N3J 79.2(4) . . ?
N3F Ni4 N3J 94.1(4) . . ?
N3L Ni4 N3J 94.0(4) . . ?
C10A O1A C16A 116.2(16) . . ?
C16E O1E C10E 116.0(12) . . ?
C10F O1F C16F 114.3(11) . . ?
C16G O1G C10G 118.3(15) . . ?
C10J O1J C16J 114.1(11) . . ?
C10L O1L C16L 114.7(11) . . ?
F1F B1F F3F 112.2(11) . . ?
F1F B1F F2F 109.6(11) . . ?
F3F B1F F2F 111.6(11) . . ?
F1F B1F F4F 109.3(11) . . ?
F3F B1F F4F 107.6(11) . . ?
F2F B1F F4F 106.4(10) . . ?
F3D B1D F4D 112.3(12) . . ?
F3D B1D F2D 107.1(11) . . ?
F4D B1D F2D 110.8(11) . . ?
F3D B1D F1D 108.9(11) . . ?
F4D B1D F1D 107.1(11) . . ?
F2D B1D F1D 110.7(11) . . ?
F4W B1W F3W 109.3(12) . . ?
F4W B1W F2W 108.9(12) . . ?
F3W B1W F2W 109.2(12) . . ?
F4W B1W F1W 110.9(12) . . ?
F3W B1W F1W 108.9(12) . . ?
F2W B1W F1W 109.6(12) . . ?
F4E B1E F2E 110.2(11) . . ?
F4E B1E F1E 109.6(11) . . ?
F2E B1E F1E 108.4(11) . . ?
F4E B1E F3E 108.3(11) . . ?
F2E B1E F3E 110.4(11) . . ?
F1E B1E F3E 109.9(11) . . ?
F3V B1V F4V 109.0(12) . . ?
F3V B1V F1V 109.6(12) . . ?
F4V B1V F1V 109.4(12) . . ?
F3V B1V F2V 110.9(12) . . ?
F4V B1V F2V 107.3(12) . . ?
F1V B1V F2V 110.7(12) . . ?
F4C B1C F2C 107.3(11) . . ?
F4C B1C F3C 111.2(11) . . ?
F2C B1C F3C 110.2(11) . . ?
F4C B1C F1C 112.2(11) . . ?
F2C B1C F1C 109.0(10) . . ?
F3C B1C F1C 106.9(10) . . ?
F2X B1X F4X 110.0(13) . . ?
F2X B1X F1X 111.0(13) . . ?
F4X B1X F1X 108.3(13) . . ?
F2X B1X F3X 108.5(13) . . ?
F4X B1X F3X 109.7(13) . . ?
F1X B1X F3X 109.3(13) . . ?
F4B B1B F3B 109.6(11) . . ?
F4B B1B F1B 108.9(10) . . ?
F3B B1B F1B 111.5(11) . . ?
F4B B1B F2B 109.5(10) . . ?
F3B B1B F2B 108.7(10) . . ?
F1B B1B F2B 108.7(10) . . ?
F2Y B1Y F3Y 108.3(12) . . ?
F2Y B1Y F1Y 110.5(13) . . ?
F3Y B1Y F1Y 110.6(13) . . ?
F2Y B1Y F4Y 109.5(13) . . ?
F3Y B1Y F4Y 109.3(13) . . ?
F1Y B1Y F4Y 108.7(13) . . ?
C8H N3H C9H 120.5(14) . . ?
C8H N3H Ni3 113.6(13) . . ?
C9H N3H Ni3 125.9(12) . . ?
N3H C9H C17H 116.1(13) . . ?
N3H C9H C13H 109.8(11) . . ?
C17H C9H C13H 110.6(12) . . ?
N3H C9H H9HA 106.6 . . ?
C17H C9H H9HA 106.6 . . ?
C13H C9H H9HA 106.6 . . ?
C15H C10H C11H 122.0(14) . . ?
C15H C10H O1H 117.9(12) . . ?
C11H C10H O1H 120.1(12) . . ?
C12H C11H C10H 117.8(14) . . ?
C12H C11H H11G 121.1 . . ?
C10H C11H H11G 121.1 . . ?
C11H C12H C13H 121.3(14) . . ?
C11H C12H H12G 119.4 . . ?
C13H C12H H12G 119.4 . . ?
C14H C13H C12H 119.4(14) . . ?
C14H C13H C9H 119.3(11) . . ?
C12H C13H C9H 121.3(11) . . ?
C15H C14H C13H 120.7(14) . . ?
C15H C14H H14G 119.6 . . ?
C13H C14H H14G 119.6 . . ?
C14H C15H C10H 118.8(14) . . ?
C14H C15H H15G 120.6 . . ?
C10H C15H H15G 120.6 . . ?
C10H O1H C16H 121.5(15) . . ?
O1H C16H H16S 109.5 . . ?
O1H C16H H16T 109.5 . . ?
H16S C16H H16T 109.5 . . ?
O1H C16H H16U 109.5 . . ?
H16S C16H H16U 109.5 . . ?
H16T C16H H16U 109.5 . . ?
C9H C17H H17S 109.5 . . ?
C9H C17H H17T 109.5 . . ?
H17S C17H H17T 109.5 . . ?
C9H C17H H17U 109.5 . . ?
H17S C17H H17U 109.5 . . ?
H17T C17H H17U 109.5 . . ?
C8H N3S C9S 122.6(17) . . ?
C8H N3S Ni3 109.4(16) . . ?
C9S N3S Ni3 127.9(14) . . ?
N3S C9S C13S 109.7(14) . . ?
N3S C9S C17S 113.5(15) . . ?
C13S C9S C17S 106.7(14) . . ?
N3S C9S H9SA 108.9 . . ?
C13S C9S H9SA 108.9 . . ?
C17S C9S H9SA 108.9 . . ?
C15S C10S C11S 123.0(16) . . ?
C15S C10S O1S 119.3(13) . . ?
C11S C10S O1S 117.7(12) . . ?
C12S C11S C10S 116.5(15) . . ?
C12S C11S H11H 121.7 . . ?
C10S C11S H11H 121.7 . . ?
C11S C12S C13S 121.9(16) . . ?
C11S C12S H12H 119.1 . . ?
C13S C12S H12H 119.1 . . ?
C12S C13S C14S 120.7(15) . . ?
C12S C13S C9S 119.0(12) . . ?
C14S C13S C9S 120.3(12) . . ?
C15S C14S C13S 118.9(16) . . ?
C15S C14S H14H 120.6 . . ?
C13S C14S H14H 120.6 . . ?
C14S C15S C10S 119.1(16) . . ?
C14S C15S H15H 120.5 . . ?
C10S C15S H15H 120.5 . . ?
C10S O1S C16S 117.2(16) . . ?
O1S C16S H16V 109.5 . . ?
O1S C16S H16W 109.5 . . ?
H16V C16S H16W 109.5 . . ?
O1S C16S H16X 109.5 . . ?
H16V C16S H16X 109.5 . . ?
H16W C16S H16X 109.5 . . ?
C9S C17S H17V 109.5 . . ?
C9S C17S H17W 109.5 . . ?
H17V C17S H17W 109.5 . . ?
C9S C17S H17X 109.5 . . ?
H17V C17S H17X 109.5 . . ?
H17W C17S H17X 109.5 . . ?
C8B N3B C9B 124.0(12) . . ?
C8B N3B Ni2 110.6(10) . . ?
C9B N3B Ni2 124.9(9) . . ?
C17B C9B N3B 114.4(10) . . ?
C17B C9B C13B 113.8(9) . . ?
N3B C9B C13B 109.5(9) . . ?
C17B C9B H9BA 106.1 . . ?
N3B C9B H9BA 106.1 . . ?
C13B C9B H9BA 106.1 . . ?
O1B C10B C11B 124.0(10) . . ?
O1B C10B C15B 114.5(10) . . ?
C11B C10B C15B 121.5(11) . . ?
C12B C11B C10B 117.8(11) . . ?
C12B C11B H11I 121.1 . . ?
C10B C11B H11I 121.1 . . ?
C13B C12B C11B 122.1(11) . . ?
C13B C12B H12I 119.0 . . ?
C11B C12B H12I 119.0 . . ?
C12B C13B C14B 119.0(11) . . ?
C12B C13B C9B 121.3(9) . . ?
C14B C13B C9B 119.7(10) . . ?
C15B C14B C13B 121.1(11) . . ?
C15B C14B H14I 119.4 . . ?
C13B C14B H14I 119.4 . . ?
C14B C15B C10B 118.5(11) . . ?
C14B C15B H15I 120.7 . . ?
C10B C15B H15I 120.7 . . ?
C16B O1B C10B 118.6(12) . . ?
O1B C16B H16Y 109.5 . . ?
O1B C16B H16Z 109.5 . . ?
H16Y C16B H16Z 109.5 . . ?
O1B C16B H16 109.5 . . ?
H16Y C16B H16 109.5 . . ?
H16Z C16B H16 109.5 . . ?
C9B C17B H17Y 109.5 . . ?
C9B C17B H17Z 109.5 . . ?
H17Y C17B H17Z 109.5 . . ?
C9B C17B H17 109.5 . . ?
H17Y C17B H17 109.5 . . ?
H17Z C17B H17 109.5 . . ?
C8C N3C C9C 118.7(12) . . ?
C8C N3C Ni1 113.6(9) . . ?
C9C N3C Ni1 127.7(8) . . ?
N3C C9C C17C 115.9(11) . . ?
N3C C9C C13C 108.2(9) . . ?
C17C C9C C13C 111.4(11) . . ?
N3C C9C H9CA 107.0 . . ?
C17C C9C H9CA 107.0 . . ?
C13C C9C H9CA 107.0 . . ?
C15C C10C C11C 124.0(13) . . ?
C15C C10C O1C 114.1(11) . . ?
C11C C10C O1C 121.8(11) . . ?
C10C C11C C12C 115.4(12) . . ?
C10C C11C H11N 122.3 . . ?
C12C C11C H11N 122.3 . . ?
C13C C12C C11C 121.4(12) . . ?
C13C C12C H12N 119.3 . . ?
C11C C12C H12N 119.3 . . ?
C12C C13C C14C 120.7(11) . . ?
C12C C13C C9C 121.7(10) . . ?
C14C C13C C9C 117.7(10) . . ?
C15C C14C C13C 117.9(11) . . ?
C15C C14C H14N 121.1 . . ?
C13C C14C H14N 121.1 . . ?
C14C C15C C10C 120.5(12) . . ?
C14C C15C H15N 119.8 . . ?
C10C C15C H15N 119.8 . . ?
C16C O1C C10C 124.8(15) . . ?
O1C C16C H26A 109.5 . . ?
O1C C16C H26B 109.5 . . ?
H26A C16C H26B 109.5 . . ?
O1C C16C H26C 109.5 . . ?
H26A C16C H26C 109.5 . . ?
H26B C16C H26C 109.5 . . ?
C9C C17C H27A 109.5 . . ?
C9C C17C H27B 109.5 . . ?
H27A C17C H27B 109.5 . . ?
C9C C17C H27C 109.5 . . ?
H27A C17C H27C 109.5 . . ?
H27B C17C H27C 109.5 . . ?
C8I N3I C9I 122.8(12) . . ?
C8I N3I Ni2 111.9(10) . . ?
C9I N3I Ni2 124.8(8) . . ?
C17I C9I C13I 113.9(11) . . ?
C17I C9I N3I 112.6(11) . . ?
C13I C9I N3I 108.5(9) . . ?
C17I C9I H9IA 107.2 . . ?
C13I C9I H9IA 107.2 . . ?
N3I C9I H9IA 107.2 . . ?
C11I C10I O1I 123.1(9) . . ?
C11I C10I C15I 120.8(11) . . ?
O1I C10I C15I 116.1(9) . . ?
C10I C11I C12I 116.9(10) . . ?
C10I C11I H11J 121.6 . . ?
C12I C11I H11J 121.6 . . ?
C13I C12I C11I 124.0(10) . . ?
C13I C12I H12J 118.0 . . ?
C11I C12I H12J 118.0 . . ?
C12I C13I C14I 117.0(11) . . ?
C12I C13I C9I 123.6(9) . . ?
C14I C13I C9I 119.3(9) . . ?
C15I C14I C13I 121.7(11) . . ?
C15I C14I H14J 119.1 . . ?
C13I C14I H14J 119.1 . . ?
C14I C15I C10I 119.6(11) . . ?
C14I C15I H15J 120.2 . . ?
C10I C15I H15J 120.2 . . ?
C10I O1I C16I 116.9(10) . . ?
O1I C16I H26D 109.5 . . ?
O1I C16I H26E 109.5 . . ?
H26D C16I H26E 109.5 . . ?
O1I C16I H26F 109.5 . . ?
H26D C16I H26F 109.5 . . ?
H26E C16I H26F 109.5 . . ?
C9I C17I H27D 109.5 . . ?
C9I C17I H27E 109.5 . . ?
H27D C17I H27E 109.5 . . ?
C9I C17I H27F 109.5 . . ?
H27D C17I H27F 109.5 . . ?
H27E C17I H27F 109.5 . . ?
C8K N3K C9K 121.0(13) . . ?
C8K N3K Ni3 112.9(9) . . ?
C9K N3K Ni3 126.1(11) . . ?
N3K C9K C13K 112.2(10) . . ?
N3K C9K C17K 112.5(12) . . ?
C13K C9K C17K 114.1(10) . . ?
N3K C9K H9KA 105.7 . . ?
C13K C9K H9KA 105.7 . . ?
C17K C9K H9KA 105.7 . . ?
C11K C10K C15K 121.1(14) . . ?
C11K C10K O1K 122.0(12) . . ?
C15K C10K O1K 116.9(12) . . ?
C12K C11K C10K 117.6(13) . . ?
C12K C11K H11K 121.2 . . ?
C10K C11K H11K 121.2 . . ?
C11K C12K C13K 123.6(13) . . ?
C11K C12K H12K 118.2 . . ?
C13K C12K H12K 118.2 . . ?
C12K C13K C14K 117.7(12) . . ?
C12K C13K C9K 122.3(11) . . ?
C14K C13K C9K 119.9(10) . . ?
C15K C14K C13K 117.8(12) . . ?
C15K C14K H14K 121.1 . . ?
C13K C14K H14K 121.1 . . ?
C14K C15K C10K 122.1(13) . . ?
C14K C15K H15K 118.9 . . ?
C10K C15K H15K 118.9 . . ?
C16K O1K C10K 109.3(15) . . ?
O1K C16K H26G 109.5 . . ?
O1K C16K H26H 109.5 . . ?
H26G C16K H26H 109.5 . . ?
O1K C16K H26I 109.5 . . ?
H26G C16K H26I 109.5 . . ?
H26H C16K H26I 109.5 . . ?
C9K C17K H27G 109.5 . . ?
C9K C17K H27H 109.5 . . ?
H27G C17K H27H 109.5 . . ?
C9K C17K H27I 109.5 . . ?
H27G C17K H27I 109.5 . . ?
H27H C17K H27I 109.5 . . ?
C8D N3D C9D 116.8(11) . . ?
C8D N3D Ni3 114.1(9) . . ?
C9D N3D Ni3 128.9(8) . . ?
C17D C9D C13D 116.1(10) . . ?
C17D C9D N3D 113.8(10) . . ?
C13D C9D N3D 105.0(8) . . ?
C17D C9D H9DA 107.1 . . ?
C13D C9D H9DA 107.1 . . ?
N3D C9D H9DA 107.1 . . ?
C15D C10D C11D 122.6(12) . . ?
C15D C10D O1D 117.3(11) . . ?
C11D C10D O1D 120.1(11) . . ?
C12D C11D C10D 117.7(11) . . ?
C12D C11D H11L 121.2 . . ?
C10D C11D H11L 121.2 . . ?
C11D C12D C13D 122.6(11) . . ?
C11D C12D H12L 118.7 . . ?
C13D C12D H12L 118.7 . . ?
C14D C13D C12D 115.8(11) . . ?
C14D C13D C9D 122.2(10) . . ?
C12D C13D C9D 121.7(9) . . ?
C13D C14D C15D 125.0(11) . . ?
C13D C14D H14L 117.5 . . ?
C15D C14D H14L 117.5 . . ?
C14D C15D C10D 116.0(11) . . ?
C14D C15D H15L 122.0 . . ?
C10D C15D H15L 122.0 . . ?
C10D O1D C16D 121.2(10) . . ?
O1D C16D H26M 109.5 . . ?
O1D C16D H26N 109.5 . . ?
H26M C16D H26N 109.5 . . ?
O1D C16D H26O 109.5 . . ?
H26M C16D H26O 109.5 . . ?
H26N C16D H26O 109.5 . . ?
C9D C17D H27M 109.5 . . ?
C9D C17D H27N 109.5 . . ?
H27M C17D H27N 109.5 . . ?
C9D C17D H27O 109.5 . . ?
H27M C17D H27O 109.5 . . ?
H27N C17D H27O 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.073 0.518 0.781 1977 296 ' '
2 0.655 0.967 0.838 423 65 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        23.66
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481862'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C240 H264 N36 Ni4, 4Cl, 6(H2 O)'
_chemical_formula_sum            'C240 H276 Cl4 N36 Ni4 O6'
_chemical_formula_weight         4137.61
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F4(1)32 '
_symmetry_space_group_name_Hall  'F 4d 2 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'z, x, y'
'z+1/2, -x, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'y, z, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+3/4'
'-x+3/4, z+3/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+1/4, -z+3/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1, z+1'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'z, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z, -x+1, y+1'
'-z+1/2, x+1, -y+1/2'
'y, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y, -z+1, x+1'
'y+3/4, x+3/4, -z+5/4'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, -x+5/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+5/4'
'-x+3/4, z+5/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'x+1/4, -z+5/4, y+5/4'
'z+3/4, y+3/4, -x+5/4'
'z+1/4, -y+5/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'x+1, -y, -z+1'
'z+1/2, x, y+1/2'
'z+1, -x, -y+1'
'-z+1/2, -x+1/2, y+1'
'-z+1, x+1/2, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1, z+1/2, -x+1/2'
'y+1, -z, -x+1'
'-y+1/2, -z+1/2, x+1'
'y+5/4, x+1/4, -z+5/4'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+5/4, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+5/4'
'-x+5/4, z+3/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+1/4, -x+5/4'
'z+3/4, -y+3/4, x+5/4'
'-z+5/4, y+3/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1, y+1, -z'
'x+1, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'z+1, -x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1, -y'
'y+1/2, z+1/2, x'
'-y+1, z+1, -x'
'y+1, -z+1/2, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, -x+5/4, z+3/4'
'-y+5/4, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+3/4'
'-x+5/4, z+5/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'x+3/4, -z+5/4, y+3/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+5/4, x+3/4'
'-z+5/4, y+5/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'

_cell_length_a                   39.2624(10)
_cell_length_b                   39.2624(10)
_cell_length_c                   39.2624(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     60524(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1925
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      21.74

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17568
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19996
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.24
_reflns_number_total             4520
_reflns_number_gt                2740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0997P)²+4.9698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_number_reflns         4520
_refine_ls_number_parameters     328
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23604(16) 0.23746(15) 0.06939(14) 0.0474(13) Uani 1 1 d . . .
H1B H 0.2231 0.2398 0.0479 0.057 Uiso 1 1 calc R . .
H1A H 0.2204 0.2429 0.0884 0.057 Uiso 1 1 calc R . .
C2 C 0.24751(14) 0.20062(14) 0.07292(15) 0.0435(14) Uani 1 1 d . . .
H2A H 0.2588 0.1936 0.0515 0.052 Uiso 1 1 calc R . .
H2B H 0.2647 0.1993 0.0913 0.052 Uiso 1 1 calc R . .
C3 C 0.21953(14) 0.17567(15) 0.08062(15) 0.0483(15) Uani 1 1 d . . .
H3A H 0.2067 0.1840 0.1007 0.058 Uiso 1 1 calc R . .
H3B H 0.2036 0.1752 0.0611 0.058 Uiso 1 1 calc R . .
C4 C 0.23100(14) 0.14029(14) 0.08753(15) 0.0465(15) Uani 1 1 d . . .
H4A H 0.2423 0.1309 0.0670 0.056 Uiso 1 1 calc R . .
H4B H 0.2110 0.1258 0.0928 0.056 Uiso 1 1 calc R . .
C5 C 0.28994(13) 0.14039(13) 0.11473(14) 0.0354(13) Uani 1 1 d . . .
C6 C 0.24637(13) 0.14243(14) 0.14996(13) 0.0410(13) Uani 1 1 d . . .
H6A H 0.2240 0.1431 0.1591 0.049 Uiso 1 1 calc R . .
C7 C 0.27555(15) 0.14411(14) 0.16733(15) 0.0434(13) Uani 1 1 d . . .
H7A H 0.2772 0.1460 0.1914 0.052 Uiso 1 1 calc R . .
C8 C 0.31211(16) 0.13914(13) 0.08606(14) 0.0406(14) Uani 1 1 d . A .
H8A H 0.3033 0.1371 0.0636 0.049 Uiso 1 1 calc R . .
C9 C 0.3673(4) 0.1425(3) 0.0627(3) 0.047(3) Uani 0.660(9) 1 d PDU A 1
H9A H 0.3867 0.1267 0.0672 0.057 Uiso 0.660(9) 1 calc PR A 1
C10 C 0.3812(2) 0.1791(3) 0.0593(2) 0.047(3) Uani 0.660(9) 1 d PDU A 1
C11 C 0.3596(3) 0.2062(2) 0.0627(3) 0.051(3) Uani 0.660(9) 1 d PDU A 1
H11A H 0.3363 0.2020 0.0676 0.061 Uiso 0.660(9) 1 calc PR A 1
C12 C 0.3705(3) 0.2398(2) 0.0592(3) 0.056(3) Uani 0.660(9) 1 d PDU A 1
H12A H 0.3548 0.2581 0.0601 0.067 Uiso 0.660(9) 1 calc PR A 1
C13 C 0.4048(3) 0.2454(2) 0.0542(3) 0.055(3) Uani 0.660(9) 1 d PDU A 1
H13A H 0.4131 0.2681 0.0533 0.066 Uiso 0.660(9) 1 calc PR A 1
C14 C 0.4276(3) 0.2186(3) 0.0506(4) 0.067(3) Uani 0.660(9) 1 d PDU A 1
C15 C 0.4157(2) 0.1849(3) 0.0519(3) 0.053(3) Uani 0.660(9) 1 d PDU A 1
C16 C 0.4393(3) 0.1590(3) 0.0455(3) 0.068(3) Uani 0.660(9) 1 d PDU A 1
H16A H 0.4313 0.1361 0.0457 0.081 Uiso 0.660(9) 1 calc PR A 1
C17 C 0.4731(3) 0.1642(3) 0.0391(3) 0.081(3) Uani 0.660(9) 1 d PDU A 1
H17A H 0.4880 0.1457 0.0345 0.097 Uiso 0.660(9) 1 calc PR A 1
C18 C 0.4850(3) 0.1974(3) 0.0395(4) 0.087(4) Uani 0.660(9) 1 d PDU A 1
H18A H 0.5086 0.2021 0.0365 0.105 Uiso 0.660(9) 1 calc PR A 1
C19 C 0.4622(3) 0.2236(3) 0.0443(3) 0.081(3) Uani 0.660(9) 1 d PDU A 1
H19A H 0.4705 0.2463 0.0433 0.097 Uiso 0.660(9) 1 calc PR A 1
C20 C 0.3521(7) 0.1341(6) 0.0270(6) 0.088(7) Uani 0.660(9) 1 d PDU A 1
H20A H 0.3428 0.1109 0.0271 0.131 Uiso 0.660(9) 1 calc PR A 1
H20B H 0.3700 0.1358 0.0097 0.131 Uiso 0.660(9) 1 calc PR A 1
H20C H 0.3338 0.1503 0.0217 0.131 Uiso 0.660(9) 1 calc PR A 1
C9' C 0.3676(6) 0.1385(5) 0.0633(6) 0.047(5) Uani 0.340(9) 1 d PDU A 2
H9'A H 0.3842 0.1202 0.0693 0.056 Uiso 0.340(9) 1 calc PR A 2
C10' C 0.3882(4) 0.1715(5) 0.0596(4) 0.054(4) Uani 0.340(9) 1 d PDU A 2
C11' C 0.3723(5) 0.2028(5) 0.0618(6) 0.056(5) Uani 0.340(9) 1 d PDU A 2
H11B H 0.3484 0.2037 0.0657 0.067 Uiso 0.340(9) 1 calc PR A 2
C12' C 0.3904(5) 0.2331(5) 0.0584(6) 0.059(4) Uani 0.340(9) 1 d PDU A 2
H12B H 0.3791 0.2544 0.0598 0.071 Uiso 0.340(9) 1 calc PR A 2
C13' C 0.4248(6) 0.2315(5) 0.0530(8) 0.065(4) Uani 0.340(9) 1 d PDU A 2
H13B H 0.4374 0.2521 0.0509 0.078 Uiso 0.340(9) 1 calc PR A 2
C14' C 0.4419(4) 0.2005(5) 0.0507(5) 0.069(4) Uani 0.340(9) 1 d PDU A 2
C15' C 0.4229(4) 0.1703(5) 0.0518(7) 0.063(4) Uani 0.340(9) 1 d PDU A 2
C16' C 0.4423(5) 0.1405(5) 0.0512(6) 0.075(5) Uani 0.340(9) 1 d PDU A 2
H16B H 0.4309 0.1196 0.0558 0.090 Uiso 0.340(9) 1 calc PR A 2
C17' C 0.4765(5) 0.1392(6) 0.0444(6) 0.085(5) Uani 0.340(9) 1 d PDU A 2
H17B H 0.4876 0.1178 0.0418 0.102 Uiso 0.340(9) 1 calc PR A 2
C18' C 0.4946(5) 0.1691(6) 0.0413(6) 0.088(5) Uani 0.340(9) 1 d PDU A 2
H18B H 0.5183 0.1691 0.0363 0.106 Uiso 0.340(9) 1 calc PR A 2
C19' C 0.4769(5) 0.1990(6) 0.0459(9) 0.088(5) Uani 0.340(9) 1 d PDU A 2
H19B H 0.4893 0.2198 0.0457 0.105 Uiso 0.340(9) 1 calc PR A 2
C20' C 0.3530(8) 0.1295(7) 0.0284(6) 0.026(5) Uani 0.340(9) 1 d PDU A 2
H20D H 0.3410 0.1076 0.0299 0.038 Uiso 0.340(9) 1 calc PR A 2
H20E H 0.3715 0.1278 0.0118 0.038 Uiso 0.340(9) 1 calc PR A 2
H20F H 0.3370 0.1473 0.0213 0.038 Uiso 0.340(9) 1 calc PR A 2
Cl1 Cl 0.15756(3) 0.15756(3) 0.15756(3) 0.0436(5) Uani 1 3 d S . .
N1 N 0.30239(9) 0.14272(11) 0.14589(11) 0.0330(9) Uani 1 1 d . . .
N2 N 0.25521(11) 0.13966(11) 0.11674(12) 0.0418(11) Uani 1 1 d . . .
N3 N 0.34388(11) 0.14081(9) 0.09116(11) 0.0369(11) Uani 1 1 d D . .
Ni1 Ni 0.354772(15) 0.145228(15) 0.145228(15) 0.0336(3) Uani 0.33 1 d P A .
O1 O 0.16794(10) 0.08206(10) 0.1250 0.0614(16) Uani 1 2 d S . .
H1 H 0.1691 0.1018 0.1351 0.074 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.473(10) 50_554 ?
C1 C2 1.521(8) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C3 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.485(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.490(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.321(6) . ?
C5 N2 1.366(7) . ?
C5 C8 1.424(8) . ?
C6 C7 1.335(7) . ?
C6 N2 1.354(7) . ?
C6 H6A 0.9500 . ?
C7 N1 1.350(6) . ?
C7 H7A 0.9500 . ?
C8 N3 1.265(7) . ?
C8 H8A 0.9500 . ?
C9 N3 1.447(9) . ?
C9 C10 1.543(10) . ?
C9 C20 1.559(13) . ?
C9 H9A 1.0000 . ?
C10 C11 1.368(9) . ?
C10 C15 1.402(9) . ?
C11 C12 1.391(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13A 0.9500 . ?
C14 C19 1.396(9) . ?
C14 C15 1.406(10) . ?
C15 C16 1.398(9) . ?
C16 C17 1.368(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9' N3 1.440(14) . ?
C9' C20' 1.528(16) . ?
C9' C10' 1.531(13) . ?
C9' H9'A 1.0000 . ?
C10' C11' 1.380(11) . ?
C10' C15' 1.399(11) . ?
C11' C12' 1.393(12) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.369(11) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.392(11) . ?
C13' H13B 0.9500 . ?
C14' C19' 1.386(11) . ?
C14' C15' 1.403(13) . ?
C15' C16' 1.396(11) . ?
C16' C17' 1.370(11) . ?
C16' H16B 0.9500 . ?
C17' C18' 1.380(12) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.377(12) . ?
C18' H18B 0.9500 . ?
C19' H19B 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
N1 Ni1 2.059(4) . ?
N3 Ni1 2.172(4) . ?
Ni1 N1 2.059(4) 34_545 ?
Ni1 N1 2.059(4) 55_554 ?
Ni1 N3 2.172(4) 55_554 ?
Ni1 N3 2.172(4) 34_545 ?
O1 H1 0.8712 . ?

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
C1 C1 C2 114.6(7) 50_554 . ?
C1 C1 H1B 108.6 50_554 . ?
C2 C1 H1B 108.6 . . ?
C1 C1 H1A 108.6 50_554 . ?
C2 C1 H1A 108.6 . . ?
H1B C1 H1A 107.6 . . ?
C3 C2 C1 115.0(5) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 115.1(5) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 N2 110.5(4) . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 N2 108.5(5) . . ?
N1 C5 C8 120.5(5) . . ?
N2 C5 C8 130.9(5) . . ?
C7 C6 N2 106.0(5) . . ?
C7 C6 H6A 127.0 . . ?
N2 C6 H6A 127.0 . . ?
C6 C7 N1 110.5(5) . . ?
C6 C7 H7A 124.8 . . ?
N1 C7 H7A 124.8 . . ?
N3 C8 C5 118.4(5) . . ?
N3 C8 H8A 120.8 . . ?
C5 C8 H8A 120.8 . . ?
N3 C9 C10 109.6(7) . . ?
N3 C9 C20 116.2(13) . . ?
C10 C9 C20 104.7(9) . . ?
N3 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C20 C9 H9A 108.7 . . ?
C11 C10 C15 119.4(8) . . ?
C11 C10 C9 119.7(7) . . ?
C15 C10 C9 120.8(8) . . ?
C10 C11 C12 122.6(9) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 117.7(9) . . ?
C13 C12 H12A 121.2 . . ?
C11 C12 H12A 121.2 . . ?
C12 C13 C14 121.5(9) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C13 C14 C19 122.7(10) . . ?
C13 C14 C15 119.7(8) . . ?
C19 C14 C15 117.6(9) . . ?
C16 C15 C10 124.0(8) . . ?
C16 C15 C14 117.2(8) . . ?
C10 C15 C14 118.8(8) . . ?
C17 C16 C15 124.6(10) . . ?
C17 C16 H16A 117.7 . . ?
C15 C16 H16A 117.7 . . ?
C16 C17 C18 117.9(10) . . ?
C16 C17 H17A 121.1 . . ?
C18 C17 H17A 121.1 . . ?
C19 C18 C17 119.0(11) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C14 123.6(10) . . ?
C18 C19 H19A 118.2 . . ?
C14 C19 H19A 118.2 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C9' C20' 116.8(18) . . ?
N3 C9' C10' 111.2(11) . . ?
C20' C9' C10' 108.0(11) . . ?
N3 C9' H9'A 106.8 . . ?
C20' C9' H9'A 106.8 . . ?
C10' C9' H9'A 106.8 . . ?
C11' C10' C15' 118.9(12) . . ?
C11' C10' C9' 120.6(11) . . ?
C15' C10' C9' 120.4(11) . . ?
C10' C11' C12' 121.6(14) . . ?
C10' C11' H11B 119.2 . . ?
C12' C11' H11B 119.2 . . ?
C13' C12' C11' 118.7(14) . . ?
C13' C12' H12B 120.6 . . ?
C11' C12' H12B 120.6 . . ?
C12' C13' C14' 121.7(14) . . ?
C12' C13' H13B 119.2 . . ?
C14' C13' H13B 119.2 . . ?
C19' C14' C13' 121.6(16) . . ?
C19' C14' C15' 119.6(13) . . ?
C13' C14' C15' 118.8(12) . . ?
C16' C15' C10' 124.3(13) . . ?
C16' C15' C14' 114.8(12) . . ?
C10' C15' C14' 119.8(12) . . ?
C17' C16' C15' 124.7(14) . . ?
C17' C16' H16B 117.6 . . ?
C15' C16' H16B 117.6 . . ?
C16' C17' C18' 119.4(14) . . ?
C16' C17' H17B 120.3 . . ?
C18' C17' H17B 120.3 . . ?
C19' C18' C17' 116.9(15) . . ?
C19' C18' H18B 121.5 . . ?
C17' C18' H18B 121.5 . . ?
C18' C19' C14' 123.8(16) . . ?
C18' C19' H19B 118.1 . . ?
C14' C19' H19B 118.1 . . ?
C9' C20' H20D 109.5 . . ?
C9' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C9' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C5 N1 C7 106.9(4) . . ?
C5 N1 Ni1 111.2(3) . . ?
C7 N1 Ni1 141.8(4) . . ?
C6 N2 C5 108.0(4) . . ?
C6 N2 C4 125.2(5) . . ?
C5 N2 C4 126.3(5) . . ?
C8 N3 C9' 121.0(12) . . ?
C8 N3 C9 120.4(8) . . ?
C9' N3 C9 6.2(13) . . ?
C8 N3 Ni1 110.7(4) . . ?
C9' N3 Ni1 128.3(12) . . ?
C9 N3 Ni1 128.7(7) . . ?
N1 Ni1 N1 92.05(14) . 34_545 ?
N1 Ni1 N1 92.05(14) . 55_554 ?
N1 Ni1 N1 92.05(14) 34_545 55_554 ?
N1 Ni1 N3 79.16(17) . . ?
N1 Ni1 N3 170.54(17) 34_545 . ?
N1 Ni1 N3 91.75(16) 55_554 . ?
N1 Ni1 N3 170.54(17) . 55_554 ?
N1 Ni1 N3 91.75(16) 34_545 55_554 ?
N1 Ni1 N3 79.16(17) 55_554 55_554 ?
N3 Ni1 N3 97.47(15) . 55_554 ?
N1 Ni1 N3 91.75(16) . 34_545 ?
N1 Ni1 N3 79.16(17) 34_545 34_545 ?
N1 Ni1 N3 170.54(17) 55_554 34_545 ?
N3 Ni1 N3 97.47(15) . 34_545 ?
N3 Ni1 N3 97.47(15) 55_554 34_545 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 434 53 ' '
2 0.483 -0.002 0.001 19194 2892 ' '
3 0.500 0.000 0.500 434 53 ' '
4 0.250 0.250 0.250 434 52 ' '
5 0.750 0.250 0.750 434 52 ' '
6 0.500 0.500 0.000 434 53 ' '
7 1.000 0.500 0.500 434 53 ' '
8 0.750 0.750 0.250 434 52 ' '
9 0.250 0.750 0.750 434 52 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481863'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C240 H264 N36 Ni4, C F3 O3 S'
_chemical_formula_sum            'C241 H264 F3 N36 Ni4 O3 S'
_chemical_formula_weight         4036.78
_chemical_absolute_configuration rm

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '
_symmetry_space_group_name_Hall  'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   19.222(3)
_cell_length_b                   20.854(3)
_cell_length_c                   22.254(3)
_cell_angle_alpha                106.518(3)
_cell_angle_beta                 103.878(4)
_cell_angle_gamma                112.172(3)
_cell_volume                     7289.2(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4445
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      19.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2141
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33498
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.2633
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         19.25
_reflns_number_total             21278
_reflns_number_gt                9281
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0741P)²+4.6558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_number_reflns         21278
_refine_ls_number_parameters     2917
_refine_ls_number_restraints     16810
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2209
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0626(10) 0.1548(13) 0.5388(7) 0.133(8) Uani 1 1 d DU . .
H1AA H 0.0276 0.1094 0.5439 0.159 Uiso 1 1 calc R . .
H1AB H 0.0550 0.1977 0.5633 0.159 Uiso 1 1 calc R . .
C2A C 0.0363(11) 0.1393(13) 0.4659(7) 0.124(8) Uani 1 1 d DU . .
H2AA H 0.0307 0.0892 0.4400 0.149 Uiso 1 1 calc R . .
H2AB H 0.0794 0.1784 0.4596 0.149 Uiso 1 1 calc R . .
C3A C -0.0452(10) 0.1390(12) 0.4360(8) 0.133(8) Uani 1 1 d DU . .
H3AA H -0.0407 0.1887 0.4616 0.160 Uiso 1 1 calc R . .
H3AB H -0.0894 0.0988 0.4401 0.160 Uiso 1 1 calc R . .
C4A C -0.0654(8) 0.1240(9) 0.3597(7) 0.087(6) Uani 1 1 d DU . .
H4AA H -0.0742 0.0726 0.3336 0.104 Uiso 1 1 calc R . .
H4AB H -0.1162 0.1262 0.3408 0.104 Uiso 1 1 calc R . .
N1A N 0.1180(8) 0.2446(7) 0.3369(7) 0.080(5) Uani 1 1 d DU . .
C5A C 0.0621(8) 0.1747(8) 0.3348(7) 0.079(6) Uani 1 1 d DU . .
N2A N 0.0027(8) 0.1820(7) 0.3531(6) 0.083(5) Uani 1 1 d DU . .
C6A C 0.0160(10) 0.2547(8) 0.3659(8) 0.065(5) Uani 1 1 d DU . .
H6AA H -0.0179 0.2752 0.3774 0.078 Uiso 1 1 calc R . .
C7A C 0.0871(11) 0.2924(9) 0.3591(10) 0.101(7) Uani 1 1 d DU . .
H7AA H 0.1121 0.3450 0.3685 0.121 Uiso 1 1 calc R . .
C8A C 0.0739(10) 0.1105(8) 0.3132(10) 0.090(6) Uani 1 1 d DU . .
H8AA H 0.0365 0.0615 0.3073 0.108 Uiso 1 1 calc R . .
C9A C 0.1561(7) 0.0574(7) 0.2777(7) 0.072(5) Uani 1 1 d DU . .
H9AA H 0.1753 0.0617 0.2404 0.086 Uiso 1 1 calc R . .
C10A C 0.2426(9) 0.0966(7) 0.3990(7) 0.094(7) Uani 1 1 d DU . .
H10A H 0.2124 0.1196 0.4149 0.112 Uiso 1 1 calc R . .
C11A C 0.2245(7) 0.0619(6) 0.3314(7) 0.082(6) Uani 1 1 d DU . .
C12A C 0.2725(9) 0.0293(10) 0.3099(8) 0.092(6) Uani 1 1 d DU . .
H12A H 0.2601 0.0061 0.2626 0.110 Uiso 1 1 calc R . .
C13A C 0.3350(10) 0.0305(10) 0.3546(9) 0.112(7) Uani 1 1 d DU . .
H13A H 0.3655 0.0079 0.3388 0.134 Uiso 1 1 calc R . .
C14A C 0.3541(10) 0.0648(9) 0.4235(8) 0.076(5) Uani 1 1 d DU . .
C15A C 0.3080(10) 0.0970(10) 0.4441(8) 0.101(6) Uani 1 1 d DU . .
C16A C 0.3244(12) 0.1264(10) 0.5134(9) 0.110(7) Uani 1 1 d DU . .
H16A H 0.2918 0.1454 0.5300 0.132 Uiso 1 1 calc R . .
C17A C 0.3880(11) 0.1272(10) 0.5563(8) 0.100(7) Uani 1 1 d DU . .
H17A H 0.4020 0.1517 0.6038 0.120 Uiso 1 1 calc R . .
C18A C 0.4348(11) 0.0945(10) 0.5358(9) 0.103(7) Uani 1 1 d DU . .
H18A H 0.4760 0.0932 0.5682 0.123 Uiso 1 1 calc R . .
C19A C 0.4197(10) 0.0647(9) 0.4685(9) 0.096(7) Uani 1 1 d DU . .
H19A H 0.4519 0.0447 0.4524 0.115 Uiso 1 1 calc R . .
C20A C 0.0831(9) -0.0215(7) 0.2470(8) 0.090(7) Uani 1 1 d DU . .
H20A H 0.1001 -0.0600 0.2321 0.135 Uiso 1 1 calc R . .
H20B H 0.0412 -0.0269 0.2078 0.135 Uiso 1 1 calc R . .
H20C H 0.0606 -0.0286 0.2812 0.135 Uiso 1 1 calc R . .
C1B C 0.1529(9) 0.1747(10) 0.5716(6) 0.080(6) Uani 1 1 d DU . .
H1BA H 0.1585 0.1283 0.5549 0.096 Uiso 1 1 calc R . .
H1BB H 0.1872 0.2125 0.5583 0.096 Uiso 1 1 calc R . .
C2B C 0.1815(9) 0.2066(9) 0.6480(6) 0.074(6) Uani 1 1 d DU . .
H2BA H 0.1751 0.2527 0.6640 0.089 Uiso 1 1 calc R . .
H2BB H 0.1462 0.1686 0.6606 0.089 Uiso 1 1 calc R . .
C3B C 0.2685(9) 0.2271(8) 0.6837(6) 0.073(5) Uani 1 1 d DU . .
H3BA H 0.3017 0.2551 0.6628 0.087 Uiso 1 1 calc R . .
H3BB H 0.2720 0.1794 0.6756 0.087 Uiso 1 1 calc R . .
C4B C 0.3057(9) 0.2747(8) 0.7593(7) 0.113(7) Uani 1 1 d DU . .
H4BA H 0.2835 0.2424 0.7822 0.136 Uiso 1 1 calc R . .
H4BB H 0.3655 0.2939 0.7762 0.136 Uiso 1 1 calc R . .
N1B N 0.2291(8) 0.4135(6) 0.7992(6) 0.066(5) Uani 1 1 d DU . .
C5B C 0.2251(7) 0.3418(7) 0.7891(6) 0.070(6) Uani 1 1 d DU . .
N2B N 0.2893(7) 0.3395(7) 0.7769(6) 0.069(5) Uani 1 1 d DU . .
C6B C 0.3345(9) 0.4079(8) 0.7781(9) 0.076(6) Uani 1 1 d DU . .
H6BA H 0.3837 0.4229 0.7705 0.092 Uiso 1 1 calc R . .
C7B C 0.2984(10) 0.4513(8) 0.7916(8) 0.065(6) Uani 1 1 d DU . .
H7BA H 0.3192 0.5021 0.7954 0.077 Uiso 1 1 calc R . .
C8B C 0.1583(8) 0.2838(7) 0.7921(8) 0.054(5) Uani 1 1 d DU . .
H8BA H 0.1546 0.2362 0.7893 0.064 Uiso 1 1 calc R . .
C9B C 0.0281(7) 0.2483(7) 0.8040(6) 0.049(5) Uani 1 1 d DU . .
H9BA H 0.0215 0.2777 0.8444 0.059 Uiso 1 1 calc R . .
C10B C -0.1212(7) 0.2058(7) 0.7497(8) 0.078(6) Uani 1 1 d DU . .
H10B H -0.1251 0.2182 0.7929 0.094 Uiso 1 1 calc R . .
C11B C -0.0492(7) 0.2164(5) 0.7433(7) 0.074(6) Uani 1 1 d DU . .
C12B C -0.0448(10) 0.1967(9) 0.6779(7) 0.113(7) Uani 1 1 d DU . .
H12B H 0.0057 0.2035 0.6749 0.136 Uiso 1 1 calc R . .
C13B C -0.1115(11) 0.1682(10) 0.6195(8) 0.122(8) Uani 1 1 d DU . .
H13B H -0.1074 0.1574 0.5764 0.147 Uiso 1 1 calc R . .
C14B C -0.1858(9) 0.1555(10) 0.6255(9) 0.095(7) Uani 1 1 d DU . .
C15B C -0.1884(8) 0.1759(9) 0.6897(8) 0.082(6) Uani 1 1 d DU . .
C16B C -0.2605(12) 0.1679(12) 0.6958(10) 0.165(9) Uani 1 1 d DU . .
H16B H -0.2621 0.1872 0.7394 0.198 Uiso 1 1 calc R . .
C17B C -0.3285(11) 0.1321(13) 0.6390(12) 0.177(10) Uani 1 1 d DU . .
H17B H -0.3797 0.1195 0.6428 0.213 Uiso 1 1 calc R . .
C18B C -0.3262(12) 0.1123(11) 0.5730(11) 0.134(9) Uani 1 1 d DU . .
H18B H -0.3747 0.0911 0.5339 0.161 Uiso 1 1 calc R . .
C19B C -0.2553(12) 0.1237(10) 0.5662(8) 0.121(8) Uani 1 1 d DU . .
H19B H -0.2526 0.1106 0.5226 0.145 Uiso 1 1 calc R . .
C20B C 0.0337(10) 0.1796(8) 0.8152(8) 0.102(8) Uani 1 1 d DU . .
H20D H -0.0166 0.1476 0.8185 0.153 Uiso 1 1 calc R . .
H20E H 0.0804 0.1986 0.8574 0.153 Uiso 1 1 calc R . .
H20F H 0.0407 0.1495 0.7767 0.153 Uiso 1 1 calc R . .
C1C C 0.5924(10) 0.5009(6) 0.5299(8) 0.077(6) Uani 1 1 d DU . .
H1CA H 0.5920 0.5231 0.5754 0.093 Uiso 1 1 calc R . .
H1CB H 0.6480 0.5077 0.5366 0.093 Uiso 1 1 calc R . .
C2C C 0.5322(10) 0.4160(6) 0.4962(8) 0.061(5) Uani 1 1 d DU . .
H2CA H 0.4760 0.4088 0.4847 0.073 Uiso 1 1 calc R . .
H2CB H 0.5373 0.3923 0.4532 0.073 Uiso 1 1 calc R . .
C3C C 0.5465(9) 0.3769(7) 0.5413(9) 0.099(7) Uani 1 1 d DU . .
H3CA H 0.5479 0.4044 0.5863 0.119 Uiso 1 1 calc R . .
H3CB H 0.6003 0.3789 0.5484 0.119 Uiso 1 1 calc R . .
C4C C 0.4800(8) 0.2937(8) 0.5108(9) 0.123(8) Uani 1 1 d DU . .
H4CA H 0.4891 0.2629 0.4735 0.148 Uiso 1 1 calc R . .
H4CB H 0.4838 0.2738 0.5462 0.148 Uiso 1 1 calc R . .
N1C N 0.2755(8) 0.2615(8) 0.4093(7) 0.083(5) Uani 1 1 d DU . .
C5C C 0.3515(8) 0.2625(7) 0.4180(6) 0.076(6) Uani 1 1 d DU . .
N2C N 0.3981(8) 0.2855(7) 0.4840(6) 0.093(6) Uani 1 1 d DU . .
C6C C 0.3534(10) 0.2999(9) 0.5194(7) 0.065(6) Uani 1 1 d DU . .
H6CA H 0.3692 0.3157 0.5672 0.078 Uiso 1 1 calc R . .
C7C C 0.2810(10) 0.2879(10) 0.4749(9) 0.086(6) Uani 1 1 d DU . .
H7CA H 0.2408 0.2968 0.4881 0.104 Uiso 1 1 calc R . .
C8C C 0.3713(9) 0.2397(9) 0.3606(6) 0.074(6) Uani 1 1 d DU . .
H8CA H 0.4209 0.2382 0.3640 0.089 Uiso 1 1 calc R . .
C9C C 0.3360(9) 0.2026(8) 0.2401(7) 0.106(7) Uani 1 1 d DU . .
H9CA H 0.2856 0.1570 0.2029 0.127 Uiso 1 1 calc R . .
C10C C 0.4041(8) 0.3397(7) 0.2592(7) 0.053(5) Uani 1 1 d DU . .
H10C H 0.4283 0.3540 0.3067 0.064 Uiso 1 1 calc R . .
C11C C 0.3555(7) 0.2645(7) 0.2152(7) 0.083(6) Uani 1 1 d DU . .
C12C C 0.3240(11) 0.2455(8) 0.1450(7) 0.096(7) Uani 1 1 d DU . .
H12C H 0.2909 0.1932 0.1143 0.115 Uiso 1 1 calc R . .
C13C C 0.3388(11) 0.2983(8) 0.1194(8) 0.089(6) Uani 1 1 d DU . .
H13C H 0.3182 0.2833 0.0715 0.107 Uiso 1 1 calc R . .
C14C C 0.3847(10) 0.3749(8) 0.1638(7) 0.067(5) Uani 1 1 d DU . .
C15C C 0.4178(10) 0.3951(7) 0.2335(7) 0.065(5) Uani 1 1 d DU . .
C16C C 0.4693(10) 0.4711(8) 0.2780(7) 0.080(6) Uani 1 1 d DU . .
H16C H 0.4926 0.4849 0.3254 0.096 Uiso 1 1 calc R . .
C17C C 0.4865(11) 0.5257(8) 0.2543(8) 0.077(6) Uani 1 1 d DU . .
H17C H 0.5175 0.5781 0.2848 0.093 Uiso 1 1 calc R . .
C18C C 0.4577(11) 0.5034(9) 0.1832(8) 0.078(6) Uani 1 1 d DU . .
H18C H 0.4735 0.5412 0.1661 0.093 Uiso 1 1 calc R . .
C19C C 0.4093(11) 0.4313(9) 0.1396(7) 0.073(6) Uani 1 1 d DU . .
H19C H 0.3912 0.4178 0.0920 0.088 Uiso 1 1 calc R . .
C20C C 0.4052(12) 0.1810(11) 0.2470(11) 0.132(9) Uani 1 1 d DU . .
H20G H 0.4121 0.1678 0.2036 0.198 Uiso 1 1 calc R . .
H20H H 0.3912 0.1372 0.2588 0.198 Uiso 1 1 calc R . .
H20I H 0.4562 0.2243 0.2828 0.198 Uiso 1 1 calc R . .
C1D C 0.5747(12) 0.5434(7) 0.4904(9) 0.108(7) Uani 1 1 d DU . .
H1DA H 0.5177 0.5331 0.4813 0.129 Uiso 1 1 calc R . .
H1DB H 0.5774 0.5218 0.4457 0.129 Uiso 1 1 calc R . .
C2D C 0.6275(10) 0.6278(6) 0.5204(7) 0.062(5) Uani 1 1 d DU . .
H2DA H 0.6854 0.6398 0.5322 0.075 Uiso 1 1 calc R . .
H2DB H 0.6214 0.6514 0.5628 0.075 Uiso 1 1 calc R . .
C3D C 0.6049(11) 0.6618(7) 0.4705(6) 0.067(5) Uani 1 1 d DU . .
H3DA H 0.6271 0.6515 0.4352 0.081 Uiso 1 1 calc R . .
H3DB H 0.5447 0.6368 0.4474 0.081 Uiso 1 1 calc R . .
C4D C 0.6384(11) 0.7476(7) 0.5072(7) 0.113(7) Uani 1 1 d DU . .
H4DA H 0.6987 0.7735 0.5241 0.135 Uiso 1 1 calc R . .
H4DB H 0.6178 0.7668 0.4749 0.135 Uiso 1 1 calc R . .
N1D N 0.6133(8) 0.7957(7) 0.6699(6) 0.059(5) Uani 1 1 d DU . .
C5D C 0.6587(8) 0.7889(7) 0.6308(6) 0.075(6) Uani 1 1 d DU . .
N2D N 0.6133(8) 0.7652(7) 0.5650(6) 0.103(6) Uani 1 1 d DU . .
C6D C 0.5379(8) 0.7572(9) 0.5593(7) 0.067(6) Uani 1 1 d DU . .
H6DA H 0.4936 0.7414 0.5185 0.080 Uiso 1 1 calc R . .
C7D C 0.5383(9) 0.7763(8) 0.6237(8) 0.059(5) Uani 1 1 d DU . .
H7DA H 0.4936 0.7762 0.6349 0.071 Uiso 1 1 calc R . .
C8D C 0.7419(7) 0.8070(8) 0.6599(6) 0.048(5) Uani 1 1 d DU . .
H8DA H 0.7742 0.8032 0.6341 0.057 Uiso 1 1 calc R . .
C9D C 0.8542(8) 0.8444(8) 0.7607(7) 0.081(6) Uani 1 1 d DU . .
H9DA H 0.8771 0.8897 0.8048 0.098 Uiso 1 1 calc R . .
C10D C 0.8060(9) 0.7075(7) 0.7401(7) 0.080(6) Uani 1 1 d DU . .
H10D H 0.7653 0.6921 0.6973 0.096 Uiso 1 1 calc R . .
C11D C 0.8572(8) 0.7823(8) 0.7805(7) 0.094(6) Uani 1 1 d DU . .
C12D C 0.9128(11) 0.8011(9) 0.8456(7) 0.099(6) Uani 1 1 d DU . .
H12D H 0.9434 0.8531 0.8770 0.118 Uiso 1 1 calc R . .
C13D C 0.9249(11) 0.7496(9) 0.8655(8) 0.098(6) Uani 1 1 d DU . .
H13D H 0.9688 0.7651 0.9063 0.117 Uiso 1 1 calc R . .
C14D C 0.8714(11) 0.6737(8) 0.8246(8) 0.088(6) Uani 1 1 d DU . .
C15D C 0.8136(11) 0.6530(8) 0.7623(8) 0.076(5) Uani 1 1 d DU . .
C16D C 0.7589(12) 0.5767(10) 0.7223(9) 0.120(7) Uani 1 1 d DU . .
H16D H 0.7183 0.5600 0.6790 0.144 Uiso 1 1 calc R . .
C17D C 0.7662(13) 0.5268(9) 0.7482(10) 0.123(7) Uani 1 1 d DU . .
H17D H 0.7261 0.4746 0.7240 0.148 Uiso 1 1 calc R . .
C18D C 0.8306(13) 0.5485(10) 0.8095(10) 0.124(7) Uani 1 1 d DU . .
H18D H 0.8367 0.5107 0.8225 0.149 Uiso 1 1 calc R . .
C19D C 0.8832(11) 0.6229(10) 0.8493(8) 0.080(6) Uani 1 1 d DU . .
H19D H 0.9256 0.6395 0.8916 0.096 Uiso 1 1 calc R . .
C20D C 0.9130(10) 0.8682(10) 0.7257(9) 0.094(7) Uani 1 1 d DU . .
H20J H 0.9104 0.9095 0.7141 0.141 Uiso 1 1 calc R . .
H20K H 0.8974 0.8245 0.6840 0.141 Uiso 1 1 calc R . .
H20L H 0.9688 0.8859 0.7565 0.141 Uiso 1 1 calc R . .
C1E C 0.0617(8) 0.4578(8) 0.2423(8) 0.054(5) Uani 1 1 d DU . .
H1EA H 0.0390 0.4654 0.2015 0.065 Uiso 1 1 calc R . .
H1EB H 0.0914 0.5079 0.2820 0.065 Uiso 1 1 calc R . .
C2E C 0.1208(8) 0.4281(8) 0.2326(8) 0.052(5) Uani 1 1 d DU . .
H2EA H 0.1417 0.4193 0.2730 0.063 Uiso 1 1 calc R . .
H2EB H 0.0904 0.3782 0.1927 0.063 Uiso 1 1 calc R . .
C3E C 0.1923(8) 0.4787(8) 0.2224(8) 0.055(5) Uani 1 1 d DU . .
H3EA H 0.2213 0.5295 0.2610 0.066 Uiso 1 1 calc R . .
H3EB H 0.1719 0.4850 0.1803 0.066 Uiso 1 1 calc R . .
C4E C 0.2526(8) 0.4493(7) 0.2169(6) 0.052(5) Uani 1 1 d DU . .
H4EA H 0.2295 0.4075 0.1711 0.062 Uiso 1 1 calc R . .
H4EB H 0.3034 0.4908 0.2214 0.062 Uiso 1 1 calc R . .
N1E N 0.2686(7) 0.3456(6) 0.3237(5) 0.050(4) Uani 1 1 d DU . .
C5E C 0.2380(8) 0.3476(6) 0.2614(6) 0.063(5) Uani 1 1 d DU . .
N2E N 0.2730(7) 0.4210(5) 0.2685(6) 0.059(4) Uani 1 1 d DU . .
C6E C 0.3233(9) 0.4646(7) 0.3353(6) 0.040(5) Uani 1 1 d DU . .
H6EA H 0.3539 0.5187 0.3558 0.048 Uiso 1 1 calc R . .
C7E C 0.3229(9) 0.4177(7) 0.3685(7) 0.052(5) Uani 1 1 d DU . .
H7EA H 0.3553 0.4336 0.4148 0.063 Uiso 1 1 calc R . .
C8E C 0.1784(9) 0.2809(6) 0.2019(6) 0.057(5) Uani 1 1 d DU A .
H8EA H 0.1559 0.2826 0.1598 0.068 Uiso 1 1 calc R . .
C9E C 0.0859(7) 0.1461(6) 0.1531(6) 0.073(5) Uani 0.665(13) 1 d PDU A 1
H9EA H 0.1023 0.1059 0.1528 0.087 Uiso 0.665(13) 1 calc PR A 1
C10E C -0.0211(10) 0.1657(11) 0.1887(9) 0.084(7) Uani 0.665(13) 1 d PDU A 1
H10E H 0.0096 0.2191 0.2028 0.101 Uiso 0.665(13) 1 calc PR A 1
C11E C 0.0089(7) 0.1198(9) 0.1642(6) 0.066(6) Uani 0.665(13) 1 d PDU A 1
C12E C -0.0353(11) 0.0405(9) 0.1494(12) 0.061(6) Uani 0.665(13) 1 d PDU A 1
H12E H -0.0119 0.0085 0.1374 0.074 Uiso 0.665(13) 1 calc PR A 1
C13E C -0.1091(12) 0.0108(11) 0.1522(14) 0.077(7) Uani 0.665(13) 1 d PDU A 1
H13E H -0.1390 -0.0424 0.1393 0.092 Uiso 0.665(13) 1 calc PR A 1
C14E C -0.1420(13) 0.0583(12) 0.1743(14) 0.082(7) Uani 0.665(13) 1 d PDU A 1
C15E C -0.0960(12) 0.1361(12) 0.1935(14) 0.086(7) Uani 0.665(13) 1 d PDU A 1
C16E C -0.1206(16) 0.1888(12) 0.2200(15) 0.141(10) Uani 0.665(13) 1 d PDU A 1
H16E H -0.0907 0.2406 0.2279 0.169 Uiso 0.665(13) 1 calc PR A 1
C17E C -0.1886(17) 0.1644(14) 0.2345(16) 0.166(12) Uani 0.665(13) 1 d PDU A 1
H17E H -0.2063 0.1988 0.2544 0.199 Uiso 0.665(13) 1 calc PR A 1
C18E C -0.2315(15) 0.0860(15) 0.2186(15) 0.142(10) Uani 0.665(13) 1 d PDU A 1
H18E H -0.2806 0.0683 0.2261 0.170 Uiso 0.665(13) 1 calc PR A 1
C19E C -0.2079(15) 0.0342(13) 0.1936(15) 0.117(8) Uani 0.665(13) 1 d PDU A 1
H19E H -0.2352 -0.0165 0.1893 0.140 Uiso 0.665(13) 1 calc PR A 1
C9V C 0.0859(7) 0.1461(6) 0.1531(6) 0.073(5) Uani 0.335(13) 1 d PU A 2
H9V H 0.0990 0.1041 0.1536 0.087 Uiso 0.335(13) 1 calc PR A 2
C10V C -0.0450(11) 0.0523(13) 0.1492(12) 0.072(8) Uani 0.335(13) 1 d PDU A 2
H10F H -0.0285 0.0142 0.1402 0.086 Uiso 0.335(13) 1 calc PR A 2
C11V C 0.0052(10) 0.1241(12) 0.1588(7) 0.071(7) Uani 0.335(13) 1 d PDU A 2
C12V C -0.0183(17) 0.1818(16) 0.177(2) 0.088(8) Uani 0.335(13) 1 d PDU A 2
H12F H 0.0176 0.2324 0.1853 0.105 Uiso 0.335(13) 1 calc PR A 2
C13V C -0.0906(19) 0.1657(18) 0.182(3) 0.091(9) Uani 0.335(13) 1 d PDU A 2
H13F H -0.1065 0.2042 0.1926 0.109 Uiso 0.335(13) 1 calc PR A 2
C14V C -0.1422(18) 0.0919(18) 0.173(3) 0.094(8) Uani 0.335(13) 1 d PDU A 2
C15V C -0.1209(17) 0.0352(17) 0.153(3) 0.086(8) Uani 0.335(13) 1 d PDU A 2
C16V C -0.170(2) -0.0371(17) 0.147(2) 0.094(11) Uani 0.335(13) 1 d PDU A 2
H16F H -0.1522 -0.0745 0.1390 0.113 Uiso 0.335(13) 1 calc PR A 2
C17V C -0.242(2) -0.054(2) 0.152(2) 0.113(11) Uani 0.335(13) 1 d PDU A 2
H17F H -0.2776 -0.1039 0.1446 0.135 Uiso 0.335(13) 1 calc PR A 2
C18V C -0.267(2) 0.003(2) 0.168(2) 0.123(11) Uani 0.335(13) 1 d PDU A 2
H18F H -0.3154 -0.0076 0.1764 0.147 Uiso 0.335(13) 1 calc PR A 2
C19V C -0.220(2) 0.073(2) 0.172(3) 0.117(10) Uani 0.335(13) 1 d PDU A 2
H19F H -0.2406 0.1084 0.1738 0.140 Uiso 0.335(13) 1 calc PR A 2
C20E C 0.0677(10) 0.1419(9) 0.0802(6) 0.083(6) Uani 1 1 d DU . .
H20M H 0.0215 0.0920 0.0477 0.124 Uiso 1 1 calc R A 1
H20N H 0.1158 0.1489 0.0694 0.124 Uiso 1 1 calc R A 1
H20O H 0.0542 0.1821 0.0773 0.124 Uiso 1 1 calc R A 1
C1F C -0.0088(8) 0.4029(8) 0.2536(9) 0.068(5) Uani 1 1 d DU . .
H1FA H -0.0444 0.3562 0.2108 0.081 Uiso 1 1 calc R . .
H1FB H 0.0139 0.3879 0.2889 0.081 Uiso 1 1 calc R . .
C2F C -0.0586(8) 0.4377(8) 0.2754(8) 0.059(5) Uani 1 1 d DU . .
H2FA H -0.0856 0.4479 0.2381 0.071 Uiso 1 1 calc R . .
H2FB H -0.0219 0.4872 0.3153 0.071 Uiso 1 1 calc R . .
C3F C -0.1235(8) 0.3878(7) 0.2939(7) 0.048(5) Uani 1 1 d DU . .
H3FA H -0.0983 0.3704 0.3256 0.057 Uiso 1 1 calc R . .
H3FB H -0.1660 0.3422 0.2522 0.057 Uiso 1 1 calc R . .
C4F C -0.1630(7) 0.4307(7) 0.3271(6) 0.064(5) Uani 1 1 d DU . .
H4FA H -0.1926 0.4439 0.2938 0.077 Uiso 1 1 calc R . .
H4FB H -0.2032 0.3972 0.3400 0.077 Uiso 1 1 calc R . .
N1F N -0.0083(7) 0.6230(6) 0.4567(6) 0.056(4) Uani 1 1 d DU D .
C5F C -0.0690(8) 0.5724(6) 0.3917(6) 0.073(5) Uani 1 1 d DU . .
N2F N -0.1023(8) 0.5003(6) 0.3875(6) 0.076(5) Uani 1 1 d DU . .
C6F C -0.0634(10) 0.5044(8) 0.4500(7) 0.063(5) Uani 1 1 d DU . .
H6FA H -0.0730 0.4624 0.4618 0.076 Uiso 1 1 calc R . .
C7F C -0.0088(10) 0.5785(8) 0.4921(7) 0.066(5) Uani 1 1 d DU . .
H7FA H 0.0240 0.5968 0.5388 0.079 Uiso 1 1 calc R . .
C8F C -0.0870(9) 0.5980(7) 0.3402(7) 0.061(5) Uani 1 1 d DU . .
H8FA H -0.1299 0.5656 0.2965 0.074 Uiso 1 1 calc R . .
C9F C -0.0497(7) 0.7000(7) 0.3036(6) 0.058(5) Uani 1 1 d DU . .
H9FA H -0.0503 0.7487 0.3259 0.070 Uiso 1 1 calc R . .
C10F C 0.0579(8) 0.6761(8) 0.2715(6) 0.057(5) Uani 1 1 d DU . .
H10G H 0.0351 0.6276 0.2727 0.068 Uiso 1 1 calc R . .
C11F C 0.0250(7) 0.7228(7) 0.2857(5) 0.073(6) Uani 1 1 d DU . .
C12F C 0.0568(9) 0.7931(7) 0.2789(8) 0.070(6) Uani 1 1 d DU . .
H12G H 0.0278 0.8212 0.2806 0.084 Uiso 1 1 calc R . .
C13F C 0.1268(10) 0.8196(9) 0.2703(9) 0.083(6) Uani 1 1 d DU . .
H13G H 0.1535 0.8706 0.2752 0.100 Uiso 1 1 calc R . .
C14F C 0.1603(10) 0.7722(9) 0.2541(9) 0.076(6) Uani 1 1 d DU . .
C15F C 0.1265(9) 0.7011(9) 0.2551(9) 0.072(5) Uani 1 1 d DU . .
C16F C 0.1597(11) 0.6522(9) 0.2388(9) 0.088(6) Uani 1 1 d DU . .
H16G H 0.1355 0.6020 0.2362 0.106 Uiso 1 1 calc R . .
C17F C 0.2290(11) 0.6812(9) 0.2268(9) 0.094(6) Uani 1 1 d DU . .
H17G H 0.2542 0.6502 0.2173 0.113 Uiso 1 1 calc R . .
C18F C 0.2662(10) 0.7557(9) 0.2277(8) 0.075(6) Uani 1 1 d DU . .
H18G H 0.3161 0.7746 0.2215 0.090 Uiso 1 1 calc R . .
C19F C 0.2284(10) 0.7980(9) 0.2375(9) 0.082(6) Uani 1 1 d DU . .
H19G H 0.2477 0.8449 0.2331 0.099 Uiso 1 1 calc R . .
C20F C -0.1272(8) 0.6526(10) 0.2412(7) 0.097(8) Uani 1 1 d DU . .
H20P H -0.1739 0.6396 0.2546 0.145 Uiso 1 1 calc R . .
H20Q H -0.1280 0.6058 0.2145 0.145 Uiso 1 1 calc R . .
H20R H -0.1303 0.6814 0.2136 0.145 Uiso 1 1 calc R . .
C1G C 0.5091(10) 0.7058(10) 0.9611(11) 0.114(7) Uani 1 1 d DU . .
H1GA H 0.5112 0.7310 0.9296 0.137 Uiso 1 1 calc R . .
H1GB H 0.5530 0.7433 1.0062 0.137 Uiso 1 1 calc R . .
C2G C 0.4270(10) 0.6823(10) 0.9676(12) 0.126(7) Uani 1 1 d DU . .
H2GA H 0.4301 0.6706 1.0080 0.151 Uiso 1 1 calc R . .
H2GB H 0.3849 0.6353 0.9269 0.151 Uiso 1 1 calc R . .
C3G C 0.4019(8) 0.7443(8) 0.9746(9) 0.094(6) Uani 1 1 d DU . .
H3GA H 0.4032 0.7596 0.9365 0.113 Uiso 1 1 calc R . .
H3GB H 0.4404 0.7896 1.0178 0.113 Uiso 1 1 calc R . .
C4G C 0.3135(9) 0.7129(8) 0.9738(8) 0.111(7) Uani 1 1 d DU . .
H4GA H 0.3126 0.6986 1.0124 0.134 Uiso 1 1 calc R . .
H4GB H 0.2969 0.7531 0.9790 0.134 Uiso 1 1 calc R . .
N1G N 0.1725(8) 0.5232(7) 0.8307(6) 0.071(5) Uani 1 1 d DU . .
C5G C 0.2240(8) 0.5723(7) 0.8993(7) 0.095(6) Uani 1 1 d DU . .
N2G N 0.2566(8) 0.6470(6) 0.9102(7) 0.095(5) Uani 1 1 d DU . .
C6G C 0.2269(12) 0.6453(9) 0.8474(7) 0.095(6) Uani 1 1 d DU . .
H6GA H 0.2391 0.6891 0.8380 0.114 Uiso 1 1 calc R . .
C7G C 0.1769(12) 0.5714(9) 0.7994(8) 0.103(7) Uani 1 1 d DU . .
H7GA H 0.1498 0.5563 0.7521 0.123 Uiso 1 1 calc R . .
C8G C 0.2389(11) 0.5437(7) 0.9491(7) 0.085(6) Uani 1 1 d DU B .
H8GA H 0.2742 0.5749 0.9956 0.102 Uiso 1 1 calc R . .
C9G C 0.2133(9) 0.4328(7) 0.9720(6) 0.091(5) Uani 0.657(14) 1 d PDU B 5
H9GA H 0.1570 0.3900 0.9561 0.109 Uiso 0.657(14) 1 calc PR B 5
C10G C 0.3295(10) 0.4177(11) 0.9517(9) 0.090(7) Uani 0.657(14) 1 d PDU B 5
H10H H 0.3549 0.4688 0.9567 0.108 Uiso 0.657(14) 1 calc PR B 5
C11G C 0.2579(10) 0.3898(8) 0.9609(6) 0.089(7) Uani 0.657(14) 1 d PDU B 5
C12G C 0.2264(14) 0.3142(10) 0.9567(14) 0.104(8) Uani 0.657(14) 1 d PDU B 5
H12H H 0.1763 0.2928 0.9622 0.125 Uiso 0.657(14) 1 calc PR B 5
C13G C 0.2636(13) 0.2711(11) 0.9454(12) 0.073(7) Uani 0.657(14) 1 d PDU B 5
H13H H 0.2410 0.2215 0.9444 0.087 Uiso 0.657(14) 1 calc PR B 5
C14G C 0.3353(13) 0.3006(12) 0.9353(15) 0.062(6) Uani 0.657(14) 1 d PDU B 5
C15G C 0.3654(14) 0.3726(13) 0.9352(16) 0.121(8) Uani 0.657(14) 1 d PDU B 5
C16G C 0.4414(15) 0.4090(13) 0.9315(16) 0.127(8) Uani 0.657(14) 1 d PDU B 5
H16H H 0.4608 0.4583 0.9317 0.152 Uiso 0.657(14) 1 calc PR B 5
C17G C 0.4871(15) 0.3722(16) 0.9275(16) 0.117(9) Uani 0.657(14) 1 d PDU B 5
H17H H 0.5389 0.3948 0.9252 0.140 Uiso 0.657(14) 1 calc PR B 5
C18G C 0.4538(16) 0.2994(16) 0.9271(16) 0.094(8) Uani 0.657(14) 1 d PDU B 5
H18H H 0.4843 0.2728 0.9228 0.113 Uiso 0.657(14) 1 calc PR B 5
C19G C 0.3813(16) 0.2638(13) 0.9325(16) 0.088(8) Uani 0.657(14) 1 d PDU B 5
H19H H 0.3633 0.2154 0.9342 0.106 Uiso 0.657(14) 1 calc PR B 5
C9T C 0.2133(9) 0.4328(7) 0.9720(6) 0.091(5) Uani 0.343(14) 1 d PU B 6
H9TA H 0.1606 0.3850 0.9547 0.109 Uiso 0.343(14) 1 calc PR B 6
C10T C 0.2622(16) 0.3351(13) 0.9558(12) 0.087(8) Uani 0.343(14) 1 d PDU B 6
H10I H 0.2154 0.3014 0.9596 0.104 Uiso 0.343(14) 1 calc PR B 6
C11T C 0.2745(12) 0.4053(12) 0.9641(7) 0.094(8) Uani 0.343(14) 1 d PDU B 6
C12T C 0.3466(17) 0.4560(17) 0.960(2) 0.103(10) Uani 0.343(14) 1 d PDU B 6
H12I H 0.3517 0.5017 0.9568 0.123 Uiso 0.343(14) 1 calc PR B 6
C13T C 0.4075(17) 0.4380(18) 0.962(3) 0.112(9) Uani 0.343(14) 1 d PDU B 6
H13I H 0.4598 0.4758 0.9697 0.134 Uiso 0.343(14) 1 calc PR B 6
C14T C 0.395(2) 0.3642(18) 0.953(2) 0.108(8) Uani 0.343(14) 1 d PDU B 6
C15T C 0.3174(19) 0.3109(16) 0.942(2) 0.083(8) Uani 0.343(14) 1 d PDU B 6
C16T C 0.305(2) 0.2422(18) 0.945(2) 0.080(9) Uani 0.343(14) 1 d PDU B 6
H16I H 0.2614 0.2138 0.9547 0.097 Uiso 0.343(14) 1 calc PR B 6
C17T C 0.358(3) 0.217(2) 0.933(2) 0.089(11) Uani 0.343(14) 1 d PDU B 6
H17I H 0.3435 0.1650 0.9215 0.106 Uiso 0.343(14) 1 calc PR B 6
C18T C 0.434(3) 0.268(2) 0.937(3) 0.102(10) Uani 0.343(14) 1 d PDU B 6
H18I H 0.4738 0.2522 0.9346 0.123 Uiso 0.343(14) 1 calc PR B 6
C19T C 0.452(2) 0.340(2) 0.943(3) 0.102(9) Uani 0.343(14) 1 d PDU B 6
H19I H 0.5007 0.3720 0.9415 0.122 Uiso 0.343(14) 1 calc PR B 6
C20G C 0.2282(12) 0.4752(9) 1.0446(6) 0.095(6) Uani 1 1 d DU . .
H21S H 0.1955 0.5016 1.0460 0.143 Uiso 1 1 calc R B 5
H21T H 0.2862 0.5125 1.0698 0.143 Uiso 1 1 calc R B 5
H21U H 0.2126 0.4392 1.0653 0.143 Uiso 1 1 calc R B 5
C1H C 0.5249(12) 0.6401(10) 0.9356(11) 0.117(7) Uani 1 1 d DU . .
H1HA H 0.5453 0.6291 0.9746 0.140 Uiso 1 1 calc R . .
H1HB H 0.4722 0.5948 0.9031 0.140 Uiso 1 1 calc R . .
C2H C 0.5828(11) 0.6496(10) 0.9020(10) 0.103(7) Uani 1 1 d DU . .
H2HA H 0.6339 0.6975 0.9328 0.124 Uiso 1 1 calc R . .
H2HB H 0.5599 0.6558 0.8605 0.124 Uiso 1 1 calc R . .
C3H C 0.6046(10) 0.5866(9) 0.8818(8) 0.077(6) Uani 1 1 d DU . .
H3HA H 0.5551 0.5392 0.8473 0.092 Uiso 1 1 calc R . .
H3HB H 0.6241 0.5771 0.9222 0.092 Uiso 1 1 calc R . .
C4H C 0.6715(10) 0.6058(9) 0.8525(8) 0.120(7) Uani 1 1 d DU . .
H4HA H 0.7249 0.6448 0.8897 0.144 Uiso 1 1 calc R . .
H4HB H 0.6758 0.5595 0.8313 0.144 Uiso 1 1 calc R . .
N1H N 0.6407(9) 0.7125(7) 0.7504(6) 0.094(6) Uani 1 1 d DU . .
C5H C 0.6788(8) 0.7090(7) 0.8114(7) 0.104(6) Uani 1 1 d DU . .
N2H N 0.6510(8) 0.6344(6) 0.8016(6) 0.081(5) Uani 1 1 d DU . .
C6H C 0.5980(9) 0.5916(7) 0.7350(6) 0.052(5) Uani 1 1 d DU . .
H6HA H 0.5714 0.5376 0.7128 0.063 Uiso 1 1 calc R . .
C7H C 0.5890(10) 0.6387(8) 0.7053(7) 0.077(6) Uani 1 1 d DU . .
H7HA H 0.5524 0.6224 0.6603 0.092 Uiso 1 1 calc R . .
C8H C 0.7384(10) 0.7756(7) 0.8698(7) 0.075(6) Uani 1 1 d DU . .
H8HA H 0.7668 0.7743 0.9103 0.090 Uiso 1 1 calc R . .
C9H C 0.8132(8) 0.9144(7) 0.9245(7) 0.095(7) Uani 1 1 d DU . .
H9HA H 0.8426 0.9467 0.9038 0.114 Uiso 1 1 calc R . .
C10H C 0.7031(9) 0.9188(9) 0.9644(7) 0.091(6) Uani 1 1 d DU . .
H10J H 0.6785 0.8651 0.9501 0.110 Uiso 1 1 calc R . .
C11H C 0.7733(9) 0.9560(7) 0.9567(5) 0.082(6) Uani 1 1 d DU . .
C12H C 0.8092(11) 1.0355(8) 0.9783(9) 0.099(7) Uani 1 1 d DU . .
H12J H 0.8570 1.0613 0.9714 0.119 Uiso 1 1 calc R . .
C13H C 0.7765(11) 1.0759(9) 1.0090(10) 0.134(9) Uani 1 1 d DU . .
H13J H 0.8033 1.1300 1.0267 0.160 Uiso 1 1 calc R . .
C14H C 0.7040(11) 1.0369(11) 1.0138(11) 0.120(8) Uani 1 1 d DU . .
C15H C 0.6667(11) 0.9594(11) 0.9935(10) 0.118(7) Uani 1 1 d DU . .
C16H C 0.5957(13) 0.9216(11) 1.0049(12) 0.152(9) Uani 1 1 d DU . .
H16J H 0.5693 0.8681 0.9914 0.183 Uiso 1 1 calc R . .
C17H C 0.5678(12) 0.9666(12) 1.0364(10) 0.127(8) Uani 1 1 d DU . .
H17J H 0.5204 0.9445 1.0452 0.152 Uiso 1 1 calc R . .
C18H C 0.6091(13) 1.0472(12) 1.0563(9) 0.125(8) Uani 1 1 d DU . .
H18J H 0.5892 1.0774 1.0795 0.150 Uiso 1 1 calc R . .
C19H C 0.6746(13) 1.0818(10) 1.0435(10) 0.121(8) Uani 1 1 d DU . .
H19J H 0.6993 1.1349 1.0546 0.145 Uiso 1 1 calc R . .
C20H C 0.8792(10) 0.9147(10) 0.9764(8) 0.123(9) Uani 1 1 d DU . .
H20S H 0.9161 0.9669 1.0112 0.184 Uiso 1 1 calc R . .
H20T H 0.9099 0.8954 0.9543 0.184 Uiso 1 1 calc R . .
H20U H 0.8549 0.8822 0.9979 0.184 Uiso 1 1 calc R . .
C1I C -0.0795(10) 0.5516(6) 0.6488(7) 0.066(5) Uani 1 1 d DU . .
H1IA H -0.1347 0.5471 0.6350 0.079 Uiso 1 1 calc R . .
H1IB H -0.0627 0.5497 0.6099 0.079 Uiso 1 1 calc R . .
C2I C -0.0834(10) 0.4843(6) 0.6647(7) 0.070(5) Uani 1 1 d DU . .
H2IA H -0.0281 0.4891 0.6788 0.084 Uiso 1 1 calc R . .
H2IB H -0.1004 0.4862 0.7035 0.084 Uiso 1 1 calc R . .
C3I C -0.1407(9) 0.4093(7) 0.6063(7) 0.073(6) Uani 1 1 d DU . .
H3IA H -0.1268 0.4100 0.5664 0.088 Uiso 1 1 calc R . .
H3IB H -0.1965 0.4032 0.5952 0.088 Uiso 1 1 calc R . .
C4I C -0.1419(9) 0.3414(7) 0.6162(9) 0.117(7) Uani 1 1 d DU . .
H4IA H -0.1700 0.3318 0.6471 0.141 Uiso 1 1 calc R . .
H4IB H -0.1738 0.2964 0.5718 0.141 Uiso 1 1 calc R . .
N1I N 0.0619(8) 0.3762(7) 0.7175(7) 0.071(5) Uani 1 1 d DU . .
C5I C -0.0140(8) 0.3723(7) 0.7105(6) 0.069(5) Uani 1 1 d DU . .
N2I N -0.0601(8) 0.3499(7) 0.6446(6) 0.066(4) Uani 1 1 d DU . .
C6I C -0.0137(9) 0.3408(9) 0.6092(7) 0.075(6) Uani 1 1 d DU . .
H6IA H -0.0284 0.3285 0.5619 0.090 Uiso 1 1 calc R . .
C7I C 0.0581(10) 0.3521(9) 0.6530(8) 0.081(6) Uani 1 1 d DU . .
H7IA H 0.0988 0.3442 0.6400 0.097 Uiso 1 1 calc R . .
C8I C -0.0373(9) 0.3852(9) 0.7672(6) 0.083(6) Uani 1 1 d DU B .
H8IA H -0.0893 0.3808 0.7637 0.099 Uiso 1 1 calc R . .
C9I C 0.0022(8) 0.4265(6) 0.8875(6) 0.072(6) Uani 1 1 d DU B .
H9IA H 0.0263 0.4059 0.9171 0.087 Uiso 1 1 calc R . .
C10I C 0.0484(8) 0.5608(7) 0.8987(7) 0.069(5) Uani 1 1 d DU . .
H10K H 0.0266 0.5411 0.8504 0.083 Uiso 1 1 calc R . .
C11I C 0.0455(7) 0.5125(6) 0.9288(6) 0.077(5) Uani 1 1 d DU . .
C12I C 0.0857(11) 0.5419(8) 1.0001(6) 0.091(6) Uani 1 1 d DU . .
H12K H 0.0877 0.5086 1.0213 0.109 Uiso 1 1 calc R . .
C13I C 0.1211(13) 0.6175(9) 1.0380(8) 0.125(8) Uani 1 1 d DU . .
H13K H 0.1439 0.6368 1.0862 0.150 Uiso 1 1 calc R . .
C14I C 0.1249(13) 0.6676(8) 1.0076(8) 0.113(7) Uani 1 1 d DU . .
C15I C 0.0831(11) 0.6393(7) 0.9374(8) 0.070(5) Uani 1 1 d DU . .
C16I C 0.0890(11) 0.6884(9) 0.9050(8) 0.074(5) Uani 1 1 d DU . .
H16K H 0.0661 0.6691 0.8567 0.088 Uiso 1 1 calc R . .
C17I C 0.1282(13) 0.7638(10) 0.9442(9) 0.125(7) Uani 1 1 d DU . .
H17K H 0.1283 0.7978 0.9234 0.150 Uiso 1 1 calc R . .
C18I C 0.1691(14) 0.7938(10) 1.0156(9) 0.135(8) Uani 1 1 d DU . .
H18K H 0.2010 0.8474 1.0415 0.161 Uiso 1 1 calc R . .
C19I C 0.1631(14) 0.7463(9) 1.0473(8) 0.130(8) Uani 1 1 d DU . .
H19K H 0.1843 0.7660 1.0956 0.156 Uiso 1 1 calc R . .
C20I C -0.0860(8) 0.3932(7) 0.8764(8) 0.079(7) Uani 1 1 d DU . .
H20V H -0.1130 0.3379 0.8502 0.119 Uiso 1 1 calc R . .
H20W H -0.1118 0.4153 0.8511 0.119 Uiso 1 1 calc R . .
H20X H -0.0911 0.4046 0.9205 0.119 Uiso 1 1 calc R . .
C1J C -0.0199(10) 0.6283(6) 0.7094(8) 0.081(6) Uani 1 1 d DU . .
H1JA H -0.0445 0.6367 0.7432 0.097 Uiso 1 1 calc R . .
H1JB H 0.0306 0.6272 0.7315 0.097 Uiso 1 1 calc R . .
C2J C 0.0014(9) 0.6932(6) 0.6881(7) 0.057(5) Uani 1 1 d DU . .
H2JA H -0.0484 0.6971 0.6698 0.068 Uiso 1 1 calc R . .
H2JB H 0.0211 0.6823 0.6512 0.068 Uiso 1 1 calc R . .
C3J C 0.0662(10) 0.7687(7) 0.7463(7) 0.074(5) Uani 1 1 d DU . .
H3JA H 0.1140 0.7632 0.7673 0.089 Uiso 1 1 calc R . .
H3JB H 0.0444 0.7818 0.7813 0.089 Uiso 1 1 calc R . .
C4J C 0.0941(10) 0.8338(7) 0.7242(7) 0.082(6) Uani 1 1 d DU . .
H4JA H 0.0489 0.8454 0.7102 0.098 Uiso 1 1 calc R . .
H4JB H 0.1404 0.8800 0.7631 0.098 Uiso 1 1 calc R . .
N1J N 0.1159(7) 0.7692(6) 0.5607(6) 0.054(4) Uani 1 1 d DU D .
C5J C 0.0755(8) 0.7904(7) 0.6003(6) 0.066(5) Uani 1 1 d DU . .
N2J N 0.1194(7) 0.8136(7) 0.6670(6) 0.090(5) Uani 1 1 d DU . .
C6J C 0.1891(9) 0.8090(11) 0.6711(8) 0.097(7) Uani 1 1 d DU . .
H6JA H 0.2326 0.8231 0.7117 0.116 Uiso 1 1 calc R . .
C7J C 0.1853(9) 0.7803(9) 0.6061(8) 0.068(6) Uani 1 1 d DU . .
H7JA H 0.2255 0.7696 0.5945 0.082 Uiso 1 1 calc R . .
C8J C -0.0004(7) 0.7872(8) 0.5711(7) 0.054(5) Uani 1 1 d DU . .
H8JA H -0.0278 0.8036 0.5972 0.065 Uiso 1 1 calc R . .
C9J C -0.1121(7) 0.7522(6) 0.4715(6) 0.071(6) Uani 1 1 d DU . .
H9JA H -0.1088 0.7705 0.4348 0.086 Uiso 1 1 calc R . .
C10J C -0.1813(7) 0.6191(6) 0.4639(6) 0.049(5) Uani 1 1 d DU . .
H10L H -0.1417 0.6365 0.5079 0.059 Uiso 1 1 calc R . .
C11J C -0.1772(6) 0.6680(6) 0.4355(6) 0.053(5) Uani 1 1 d DU . .
C12J C -0.2323(9) 0.6417(7) 0.3677(7) 0.073(6) Uani 1 1 d DU . .
H12L H -0.2269 0.6744 0.3449 0.088 Uiso 1 1 calc R . .
C13J C -0.2939(10) 0.5674(8) 0.3362(8) 0.100(7) Uani 1 1 d DU . .
H13L H -0.3371 0.5513 0.2947 0.120 Uiso 1 1 calc R . .
C14J C -0.2942(10) 0.5154(8) 0.3637(8) 0.077(6) Uani 1 1 d DU . .
C15J C -0.2432(10) 0.5414(7) 0.4303(8) 0.083(6) Uani 1 1 d DU . .
C16J C -0.2467(10) 0.4901(9) 0.4614(8) 0.080(6) Uani 1 1 d DU . .
H16L H -0.2078 0.5081 0.5059 0.096 Uiso 1 1 calc R . .
C17J C -0.3040(11) 0.4167(9) 0.4290(9) 0.082(6) Uani 1 1 d DU . .
H17L H -0.3062 0.3822 0.4496 0.099 Uiso 1 1 calc R . .
C18J C -0.3620(12) 0.3918(9) 0.3620(9) 0.111(7) Uani 1 1 d DU . .
H18L H -0.4035 0.3401 0.3382 0.134 Uiso 1 1 calc R . .
C19J C -0.3591(11) 0.4406(9) 0.3316(9) 0.113(8) Uani 1 1 d DU . .
H19L H -0.4008 0.4241 0.2889 0.135 Uiso 1 1 calc R . .
C20J C -0.1378(9) 0.7992(7) 0.5163(8) 0.074(6) Uani 1 1 d DU . .
H20Y H -0.0955 0.8527 0.5378 0.111 Uiso 1 1 calc R . .
H20Z H -0.1456 0.7812 0.5515 0.111 Uiso 1 1 calc R . .
H21A H -0.1891 0.7945 0.4888 0.111 Uiso 1 1 calc R . .
C1K C 0.4240(11) 0.9427(10) 0.6703(6) 0.101(7) Uani 1 1 d DU . .
H1KA H 0.4163 0.9883 0.6789 0.121 Uiso 1 1 calc R . .
H1KB H 0.3708 0.8982 0.6575 0.121 Uiso 1 1 calc R . .
C2K C 0.4862(10) 0.9535(11) 0.7339(6) 0.098(7) Uani 1 1 d DU . .
H2KA H 0.5362 1.0027 0.7509 0.118 Uiso 1 1 calc R . .
H2KB H 0.5011 0.9123 0.7229 0.118 Uiso 1 1 calc R . .
C3K C 0.4514(10) 0.9525(10) 0.7905(7) 0.083(6) Uani 1 1 d DU . .
H3KA H 0.4382 0.9947 0.8025 0.100 Uiso 1 1 calc R . .
H3KB H 0.4003 0.9040 0.7728 0.100 Uiso 1 1 calc R . .
C4K C 0.5110(10) 0.9604(9) 0.8531(7) 0.097(6) Uani 1 1 d DU . .
H4KA H 0.5616 1.0095 0.8715 0.116 Uiso 1 1 calc R . .
H4KB H 0.4876 0.9612 0.8882 0.116 Uiso 1 1 calc R . .
N1K N 0.5875(8) 0.8240(6) 0.8015(6) 0.048(4) Uani 1 1 d DU . .
C5K C 0.5947(7) 0.8980(7) 0.8226(6) 0.065(5) Uani 1 1 d DU . .
N2K N 0.5312(7) 0.8978(7) 0.8391(6) 0.077(5) Uani 1 1 d DU . .
C6K C 0.4824(10) 0.8250(8) 0.8285(10) 0.102(7) Uani 1 1 d DU . .
H6KA H 0.4333 0.8081 0.8360 0.123 Uiso 1 1 calc R . .
C7K C 0.5162(10) 0.7786(8) 0.8048(8) 0.066(6) Uani 1 1 d DU . .
H7KA H 0.4937 0.7255 0.7931 0.079 Uiso 1 1 calc R . .
C8K C 0.6583(8) 0.9594(7) 0.8215(8) 0.059(5) Uani 1 1 d DU C .
H8KA H 0.6649 1.0096 0.8368 0.070 Uiso 1 1 calc R . .
C9K C 0.7749(8) 1.0047(7) 0.7913(6) 0.079(5) Uani 0.613(15) 1 d PDU C 3
H9KA H 0.8256 1.0019 0.8115 0.094 Uiso 0.613(15) 1 calc PR C 3
C10K C 0.6909(13) 0.9608(11) 0.6677(7) 0.097(7) Uani 0.613(15) 1 d PDU C 3
H10M H 0.6432 0.9486 0.6775 0.117 Uiso 0.613(15) 1 calc PR C 3
C11K C 0.7637(11) 0.9893(7) 0.7181(7) 0.096(6) Uani 0.613(15) 1 d PDU C 3
C12K C 0.8351(13) 1.0026(16) 0.7036(10) 0.097(7) Uani 0.613(15) 1 d PDU C 3
H12M H 0.8845 1.0143 0.7373 0.116 Uiso 0.613(15) 1 calc PR C 3
C13K C 0.8312(14) 0.9982(19) 0.6423(10) 0.134(8) Uani 0.613(15) 1 d PDU C 3
H13M H 0.8801 1.0185 0.6348 0.161 Uiso 0.613(15) 1 calc PR C 3
C14K C 0.7555(15) 0.964(2) 0.5883(10) 0.119(7) Uani 0.613(15) 1 d PDU C 3
C15K C 0.6847(15) 0.949(2) 0.6007(9) 0.112(7) Uani 0.613(15) 1 d PDU C 3
C16K C 0.6085(14) 0.9173(15) 0.5478(13) 0.124(9) Uani 0.613(15) 1 d PDU C 3
H16M H 0.5602 0.9056 0.5565 0.148 Uiso 0.613(15) 1 calc PR C 3
C17K C 0.6061(17) 0.9044(15) 0.4845(12) 0.131(10) Uani 0.613(15) 1 d PDU C 3
H17M H 0.5552 0.8828 0.4477 0.158 Uiso 0.613(15) 1 calc PR C 3
C18K C 0.679(2) 0.9228(19) 0.4720(11) 0.174(11) Uani 0.613(15) 1 d PDU C 3
H18M H 0.6757 0.9103 0.4264 0.209 Uiso 0.613(15) 1 calc PR C 3
C19K C 0.7547(17) 0.958(2) 0.5234(12) 0.160(9) Uani 0.613(15) 1 d PDU C 3
H19M H 0.8037 0.9767 0.5159 0.192 Uiso 0.613(15) 1 calc PR C 3
C9P C 0.7749(8) 1.0047(7) 0.7913(6) 0.079(5) Uani 0.387(15) 1 d PU C 4
H9PA H 0.8255 1.0021 0.8122 0.094 Uiso 0.387(15) 1 calc PR C 4
C10P C 0.8275(17) 0.9984(14) 0.6983(11) 0.100(8) Uani 0.387(15) 1 d PDU C 4
H10N H 0.8819 1.0214 0.7305 0.120 Uiso 0.387(15) 1 calc PR C 4
C11P C 0.7643(14) 0.9875(8) 0.7183(8) 0.095(7) Uani 0.387(15) 1 d PDU C 4
C12P C 0.6854(16) 0.963(3) 0.6703(10) 0.100(8) Uani 0.387(15) 1 d PDU C 4
H12N H 0.6429 0.9600 0.6859 0.120 Uiso 0.387(15) 1 calc PR C 4
C13P C 0.669(2) 0.944(3) 0.6031(11) 0.114(8) Uani 0.387(15) 1 d PDU C 4
H13N H 0.6155 0.9235 0.5709 0.137 Uiso 0.387(15) 1 calc PR C 4
C14P C 0.735(2) 0.954(3) 0.5830(13) 0.120(8) Uani 0.387(15) 1 d PDU C 4
C15P C 0.810(2) 0.975(3) 0.6293(12) 0.127(8) Uani 0.387(15) 1 d PDU C 4
C16P C 0.878(2) 0.994(2) 0.6118(18) 0.140(12) Uani 0.387(15) 1 d PDU C 4
H16N H 0.9318 1.0161 0.6453 0.167 Uiso 0.387(15) 1 calc PR C 4
C17P C 0.866(3) 0.979(2) 0.5459(19) 0.133(14) Uani 0.387(15) 1 d PDU C 4
H17N H 0.9107 0.9875 0.5325 0.159 Uiso 0.387(15) 1 calc PR C 4
C18P C 0.787(3) 0.951(3) 0.4961(15) 0.141(12) Uani 0.387(15) 1 d PDU C 4
H18N H 0.7803 0.9475 0.4513 0.169 Uiso 0.387(15) 1 calc PR C 4
C19P C 0.721(2) 0.929(3) 0.5137(12) 0.158(10) Uani 0.387(15) 1 d PDU C 4
H19N H 0.6677 0.8982 0.4798 0.189 Uiso 0.387(15) 1 calc PR C 4
C20K C 0.7954(12) 1.0861(7) 0.8297(8) 0.112(7) Uani 1 1 d DU . .
H21X H 0.8024 1.0957 0.8771 0.168 Uiso 1 1 calc R C 3
H21Y H 0.7510 1.0949 0.8083 0.168 Uiso 1 1 calc R C 3
H21Z H 0.8461 1.1206 0.8287 0.168 Uiso 1 1 calc R C 3
C1L C 0.4542(10) 0.9296(10) 0.6109(6) 0.091(6) Uani 1 1 d DU . .
H1LA H 0.5023 0.9771 0.6201 0.109 Uiso 1 1 calc R . .
H1LB H 0.4705 0.8894 0.6070 0.109 Uiso 1 1 calc R . .
C2L C 0.3842(11) 0.9055(10) 0.5436(6) 0.108(7) Uani 1 1 d DU . .
H2LA H 0.3317 0.8706 0.5430 0.130 Uiso 1 1 calc R . .
H2LB H 0.3810 0.9511 0.5416 0.130 Uiso 1 1 calc R . .
C3L C 0.3967(8) 0.8663(9) 0.4820(6) 0.087(6) Uani 1 1 d DU . .
H3LA H 0.4081 0.8253 0.4875 0.104 Uiso 1 1 calc R . .
H3LB H 0.4448 0.9035 0.4790 0.104 Uiso 1 1 calc R . .
C4L C 0.3218(8) 0.8318(8) 0.4154(6) 0.091(6) Uani 1 1 d DU . .
H4LA H 0.3104 0.8726 0.4097 0.110 Uiso 1 1 calc R . .
H4LB H 0.3339 0.8091 0.3764 0.110 Uiso 1 1 calc R . .
N1L N 0.1361(7) 0.7134(7) 0.4338(6) 0.055(4) Uani 1 1 d DU D .
C5L C 0.1874(7) 0.7795(7) 0.4298(6) 0.050(5) Uani 1 1 d DU . .
N2L N 0.2491(6) 0.7727(6) 0.4157(6) 0.059(4) Uani 1 1 d DU . .
C6L C 0.2382(10) 0.7021(8) 0.4097(8) 0.079(6) Uani 1 1 d DU . .
H6LA H 0.2735 0.6821 0.4011 0.095 Uiso 1 1 calc R . .
C7L C 0.1682(10) 0.6653(8) 0.4182(9) 0.074(6) Uani 1 1 d DU . .
H7LA H 0.1453 0.6143 0.4139 0.089 Uiso 1 1 calc R . .
C8L C 0.1717(8) 0.8418(7) 0.4413(8) 0.045(5) Uani 1 1 d DU . .
H8LA H 0.2061 0.8876 0.4398 0.054 Uiso 1 1 calc R . .
C9L C 0.0930(8) 0.9011(6) 0.4736(6) 0.078(6) Uani 1 1 d DU . .
H9LA H 0.0322 0.8782 0.4535 0.093 Uiso 1 1 d R D .
C10L C 0.1907(16) 0.9615(12) 0.5959(9) 0.083(8) Uani 0.42(3) 1 d PDU D 7
H10O H 0.2270 0.9454 0.5830 0.100 Uiso 0.42(3) 1 calc PR D 7
C11L C 0.1205(13) 0.9446(7) 0.5485(7) 0.088(7) Uani 0.42(3) 1 d PDU D 7
C12L C 0.071(2) 0.976(2) 0.5698(12) 0.100(9) Uani 0.42(3) 1 d PDU D 7
H12O H 0.0262 0.9715 0.5360 0.120 Uiso 0.42(3) 1 calc PR D 7
C13L C 0.085(2) 1.010(2) 0.6361(13) 0.106(9) Uani 0.42(3) 1 d PDU D 7
H13O H 0.0491 1.0276 0.6489 0.128 Uiso 0.42(3) 1 calc PR D 7
C14L C 0.154(2) 1.020(2) 0.6853(11) 0.100(8) Uani 0.42(3) 1 d PDU D 7
C15L C 0.210(2) 1.003(2) 0.6652(9) 0.103(8) Uani 0.42(3) 1 d PDU D 7
C16L C 0.286(2) 1.031(2) 0.7152(16) 0.120(11) Uani 0.42(3) 1 d PDU D 7
H16O H 0.3297 1.0290 0.7029 0.144 Uiso 0.42(3) 1 calc PR D 7
C17L C 0.298(3) 1.060(2) 0.7818(15) 0.104(11) Uani 0.42(3) 1 d PDU D 7
H17O H 0.3410 1.0624 0.8155 0.125 Uiso 0.42(3) 1 calc PR D 7
C18L C 0.245(3) 1.086(2) 0.8015(13) 0.119(11) Uani 0.42(3) 1 d PDU D 7
H18O H 0.2597 1.1180 0.8476 0.142 Uiso 0.42(3) 1 calc PR D 7
C19L C 0.172(3) 1.065(2) 0.7528(14) 0.110(10) Uani 0.42(3) 1 d PDU D 7
H19O H 0.1351 1.0811 0.7645 0.132 Uiso 0.42(3) 1 calc PR D 7
C10O C 0.1728(13) 0.9513(11) 0.5995(8) 0.085(7) Uani 0.58(3) 1 d PDU D 8
H10P H 0.2125 0.9378 0.5905 0.102 Uiso 0.58(3) 1 calc PR D 8
C11O C 0.1080(11) 0.9382(7) 0.5482(8) 0.087(7) Uani 0.58(3) 1 d PDU D 8
C12O C 0.0463(16) 0.9546(18) 0.5625(10) 0.100(8) Uani 0.58(3) 1 d PDU D 8
H12P H -0.0023 0.9392 0.5257 0.120 Uiso 0.58(3) 1 calc PR D 8
C13O C 0.0553(18) 0.9916(19) 0.6271(11) 0.102(9) Uani 0.58(3) 1 d PDU D 8
H13P H 0.0165 1.0067 0.6355 0.123 Uiso 0.58(3) 1 calc PR D 8
C14O C 0.1234(19) 1.007(2) 0.6815(10) 0.103(8) Uani 0.58(3) 1 d PDU D 8
C15O C 0.1803(18) 0.9857(18) 0.6675(8) 0.104(8) Uani 0.58(3) 1 d PDU D 8
C16O C 0.243(2) 0.9965(19) 0.7220(13) 0.118(9) Uani 0.58(3) 1 d PDU D 8
H16P H 0.2764 0.9738 0.7131 0.142 Uiso 0.58(3) 1 calc PR D 8
C17O C 0.259(2) 1.038(2) 0.7874(12) 0.106(10) Uani 0.58(3) 1 d PDU D 8
H17P H 0.3087 1.0535 0.8232 0.127 Uiso 0.58(3) 1 calc PR D 8
C18O C 0.200(2) 1.0588(19) 0.8011(12) 0.116(10) Uani 0.58(3) 1 d PDU D 8
H18P H 0.2074 1.0853 0.8467 0.140 Uiso 0.58(3) 1 calc PR D 8
C19O C 0.132(2) 1.0404(19) 0.7488(12) 0.106(9) Uani 0.58(3) 1 d PDU D 8
H19P H 0.0902 1.0502 0.7578 0.127 Uiso 0.58(3) 1 calc PR D 8
C20L C 0.1214(11) 0.9554(7) 0.4401(7) 0.075(6) Uani 1 1 d DU D .
H21B H 0.1065 0.9957 0.4541 0.113 Uiso 1 1 calc R . .
H21C H 0.0950 0.9271 0.3905 0.113 Uiso 1 1 calc R . .
H21D H 0.1807 0.9782 0.4543 0.113 Uiso 1 1 calc R . .
N3A N 0.1404(8) 0.1244(6) 0.3021(7) 0.072(5) Uani 1 1 d DU . .
N3B N 0.1030(7) 0.3035(6) 0.7991(6) 0.056(5) Uani 1 1 d DU . .
N3C N 0.3160(8) 0.2213(7) 0.3035(6) 0.069(5) Uani 1 1 d DU . .
N3D N 0.7687(7) 0.8291(7) 0.7252(6) 0.077(5) Uani 1 1 d DU . .
N3E N 0.1574(7) 0.2188(6) 0.2093(5) 0.061(4) Uani 1 1 d DU . .
N3F N -0.0398(8) 0.6693(7) 0.3582(5) 0.074(5) Uani 1 1 d DU D .
N3G N 0.1981(8) 0.4693(6) 0.9231(6) 0.063(4) Uani 1 1 d DU . .
N3H N 0.7513(8) 0.8382(6) 0.8641(6) 0.077(5) Uani 1 1 d DU . .
N3I N 0.0196(8) 0.4036(7) 0.8238(6) 0.064(5) Uani 1 1 d DU . .
N3J N -0.0288(7) 0.7597(7) 0.5051(6) 0.074(5) Uani 1 1 d DU D .
N3K N 0.7071(7) 0.9415(6) 0.7976(6) 0.052(4) Uani 1 1 d DU . .
N3L N 0.1074(7) 0.8321(5) 0.4541(6) 0.048(4) Uani 1 1 d DU D .
Ni1 Ni 0.21264(17) 0.23583(13) 0.31571(12) 0.0593(8) Uani 1 1 d . A .
Ni2 Ni 0.12992(17) 0.41640(14) 0.81875(13) 0.0684(9) Uani 1 1 d . B .
Ni3 Ni 0.68113(16) 0.82624(13) 0.77013(12) 0.0563(8) Uani 1 1 d . C .
Ni4 Ni 0.04621(16) 0.72774(13) 0.46161(12) 0.0573(8) Uani 1 1 d . . .
S1 S 1.0198(4) 0.2738(3) 0.0030(3) 0.0814(18) Uiso 1 1 d DU . .
O1 O 1.0875(7) 0.3050(6) 0.0611(6) 0.076(4) Uiso 1 1 d U . .
O2 O 0.9828(8) 0.1924(7) -0.0242(6) 0.088(4) Uiso 1 1 d U . .
O3 O 1.0192(9) 0.3023(7) -0.0508(7) 0.110(4) Uiso 1 1 d U . .
C21 C 0.9552(14) 0.2954(15) 0.0269(14) 0.125(7) Uiso 1 1 d DU . .
F1 F 0.9713(9) 0.3653(9) 0.0524(7) 0.160(5) Uiso 1 1 d U . .
F2 F 0.9427(9) 0.2756(7) 0.0779(7) 0.153(5) Uiso 1 1 d U . .
F3 F 0.8836(11) 0.2697(8) -0.0265(8) 0.175(5) Uiso 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.474(14) . ?
C1A C1B 1.546(14) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.545(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.555(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A N2A 1.481(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
N1A C7A 1.378(12) . ?
N1A C5A 1.427(12) . ?
N1A Ni1 2.044(14) . ?
C5A N2A 1.346(11) . ?
C5A C8A 1.410(11) . ?
N2A C6A 1.369(11) . ?
C6A C7A 1.365(13) . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9500 . ?
C8A N3A 1.300(11) . ?
C8A H8AA 0.9500 . ?
C9A C11A 1.503(11) . ?
C9A C20A 1.517(12) . ?
C9A N3A 1.519(10) . ?
C9A H9AA 1.0000 . ?
C10A C11A 1.359(11) . ?
C10A C15A 1.404(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.428(12) . ?
C12A C13A 1.349(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(13) . ?
C14A C19A 1.411(12) . ?
C15A C16A 1.390(12) . ?
C16A C17A 1.350(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.402(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.356(12) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C1B C2B 1.506(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.496(13) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.504(12) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B N2B 1.470(11) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
N1B C7B 1.348(12) . ?
N1B C5B 1.416(11) . ?
N1B Ni2 2.073(14) . ?
C5B N2B 1.340(11) . ?
C5B C8B 1.424(11) . ?
N2B C6B 1.351(11) . ?
C6B C7B 1.345(12) . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9500 . ?
C8B N3B 1.303(11) . ?
C8B H8BA 0.9500 . ?
C9B C11B 1.502(11) . ?
C9B N3B 1.518(10) . ?
C9B C20B 1.560(12) . ?
C9B H9BA 1.0000 . ?
C10B C11B 1.366(11) . ?
C10B C15B 1.390(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.427(12) . ?
C12B C13B 1.368(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.397(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.390(13) . ?
C14B C19B 1.398(12) . ?
C15B C16B 1.377(12) . ?
C16B C17B 1.341(12) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.424(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.347(12) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C1C C1D 1.486(13) . ?
C1C C2C 1.521(12) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.500(13) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.532(12) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C N2C 1.467(11) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
N1C C7C 1.368(12) . ?
N1C C5C 1.418(12) . ?
N1C Ni1 1.938(14) . ?
C5C N2C 1.355(11) . ?
C5C C8C 1.424(11) . ?
N2C C6C 1.355(12) . ?
C6C C7C 1.384(12) . ?
C6C H6CA 0.9500 . ?
C7C H7CA 0.9500 . ?
C8C N3C 1.288(11) . ?
C8C H8CA 0.9500 . ?
C9C C11C 1.501(11) . ?
C9C N3C 1.534(11) . ?
C9C C20C 1.546(13) . ?
C9C H9CA 1.0000 . ?
C10C C11C 1.368(11) . ?
C10C C15C 1.397(11) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.408(12) . ?
C12C C13C 1.347(11) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.389(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.392(13) . ?
C14C C19C 1.400(11) . ?
C15C C16C 1.388(11) . ?
C16C C17C 1.350(11) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.412(12) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.322(11) . ?
C18C H18C 0.9500 . ?
C19C H19C 0.9500 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C1D C2D 1.494(12) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D C3D 1.541(13) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.526(12) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D N2D 1.478(11) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
N1D C7D 1.383(12) . ?
N1D C5D 1.389(11) . ?
N1D Ni3 2.062(12) . ?
C5D N2D 1.341(11) . ?
C5D C8D 1.424(11) . ?
N2D C6D 1.364(11) . ?
C6D C7D 1.371(12) . ?
C6D H6DA 0.9500 . ?
C7D H7DA 0.9500 . ?
C8D N3D 1.292(11) . ?
C8D H8DA 0.9500 . ?
C9D C11D 1.498(11) . ?
C9D N3D 1.505(11) . ?
C9D C20D 1.533(12) . ?
C9D H9DA 1.0000 . ?
C10D C11D 1.352(11) . ?
C10D C15D 1.402(11) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.419(12) . ?
C12D C13D 1.345(11) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.376(11) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.380(13) . ?
C14D C19D 1.389(11) . ?
C15D C16D 1.382(12) . ?
C16D C17D 1.360(12) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.420(13) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.349(12) . ?
C18D H18D 0.9500 . ?
C19D H19D 0.9500 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C1E C2E 1.515(12) . ?
C1E C1F 1.539(12) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.498(12) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.515(12) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E N2E 1.470(10) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
N1E C7E 1.344(11) . ?
N1E C5E 1.389(11) . ?
N1E Ni1 2.061(11) . ?
C5E N2E 1.362(10) . ?
C5E C8E 1.422(11) . ?
N2E C6E 1.360(10) . ?
C6E C7E 1.383(11) . ?
C6E H6EA 0.9500 . ?
C7E H7EA 0.9500 . ?
C8E N3E 1.275(10) . ?
C8E H8EA 0.9500 . ?
C9E C11E 1.482(12) . ?
C9E N3E 1.509(10) . ?
C9E C20E 1.544(12) . ?
C9E H9EA 1.0000 . ?
C10E C11E 1.348(12) . ?
C10E C15E 1.380(12) . ?
C10E H10E 0.9500 . ?
C11E C12E 1.436(12) . ?
C12E C13E 1.343(12) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.404(12) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.391(14) . ?
C14E C19E 1.394(13) . ?
C15E C16E 1.393(13) . ?
C16E C17E 1.366(13) . ?
C16E H16E 0.9500 . ?
C17E C18E 1.412(13) . ?
C17E H17E 0.9500 . ?
C18E C19E 1.354(13) . ?
C18E H18E 0.9500 . ?
C19E H19E 0.9500 . ?
C10V C11V 1.359(13) . ?
C10V C15V 1.392(13) . ?
C10V H10F 0.9500 . ?
C11V C12V 1.427(13) . ?
C12V C13V 1.345(13) . ?
C12V H12F 0.9500 . ?
C13V C14V 1.398(13) . ?
C13V H13F 0.9500 . ?
C14V C15V 1.385(15) . ?
C14V C19V 1.396(13) . ?
C15V C16V 1.389(13) . ?
C16V C17V 1.349(13) . ?
C16V H16F 0.9500 . ?
C17V C18V 1.417(14) . ?
C17V H17F 0.9500 . ?
C18V C19V 1.357(13) . ?
C18V H18F 0.9500 . ?
C19V H19F 0.9500 . ?
C20E H20M 0.9800 . ?
C20E H20N 0.9800 . ?
C20E H20O 0.9800 . ?
C1F C2F 1.493(13) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.523(12) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.525(12) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F N2F 1.462(11) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
N1F C7F 1.375(11) . ?
N1F C5F 1.401(11) . ?
N1F Ni4 1.991(12) . ?
C5F N2F 1.358(10) . ?
C5F C8F 1.419(11) . ?
N2F C6F 1.372(11) . ?
C6F C7F 1.360(12) . ?
C6F H6FA 0.9500 . ?
C7F H7FA 0.9500 . ?
C8F N3F 1.291(11) . ?
C8F H8FA 0.9500 . ?
C9F C20F 1.497(12) . ?
C9F C11F 1.522(11) . ?
C9F N3F 1.532(10) . ?
C9F H9FA 1.0000 . ?
C10F C11F 1.355(11) . ?
C10F C15F 1.401(11) . ?
C10F H10G 0.9500 . ?
C11F C12F 1.426(12) . ?
C12F C13F 1.333(11) . ?
C12F H12G 0.9500 . ?
C13F C14F 1.382(12) . ?
C13F H13G 0.9500 . ?
C14F C15F 1.385(13) . ?
C14F C19F 1.399(12) . ?
C15F C16F 1.405(12) . ?
C16F C17F 1.366(12) . ?
C16F H16G 0.9500 . ?
C17F C18F 1.437(12) . ?
C17F H17G 0.9500 . ?
C18F C19F 1.341(12) . ?
C18F H18G 0.9500 . ?
C19F H19G 0.9500 . ?
C20F H20P 0.9800 . ?
C20F H20Q 0.9800 . ?
C20F H20R 0.9800 . ?
C1G C1H 1.498(14) . ?
C1G C2G 1.522(14) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.525(14) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.567(13) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G N2G 1.450(11) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
N1G C7G 1.368(12) . ?
N1G C5G 1.406(11) . ?
N1G Ni2 1.970(12) . ?
C5G N2G 1.361(11) . ?
C5G C8G 1.421(11) . ?
N2G C6G 1.363(11) . ?
C6G C7G 1.376(12) . ?
C6G H6GA 0.9500 . ?
C7G H7GA 0.9500 . ?
C8G N3G 1.308(11) . ?
C8G H8GA 0.9500 . ?
C9G C11G 1.468(11) . ?
C9G C20G 1.499(12) . ?
C9G N3G 1.528(10) . ?
C9G H9GA 1.0000 . ?
C10G C11G 1.368(12) . ?
C10G C15G 1.381(12) . ?
C10G H10H 0.9500 . ?
C11G C12G 1.426(13) . ?
C12G C13G 1.351(12) . ?
C12G H12H 0.9500 . ?
C13G C14G 1.384(12) . ?
C13G H13H 0.9500 . ?
C14G C19G 1.373(13) . ?
C14G C15G 1.393(14) . ?
C15G C16G 1.405(13) . ?
C16G C17G 1.370(13) . ?
C16G H16H 0.9500 . ?
C17G C18G 1.403(13) . ?
C17G H17H 0.9500 . ?
C18G C19G 1.362(13) . ?
C18G H18H 0.9500 . ?
C19G H19H 0.9500 . ?
C10T C11T 1.340(13) . ?
C10T C15T 1.396(13) . ?
C10T H10I 0.9500 . ?
C11T C12T 1.430(14) . ?
C12T C13T 1.353(13) . ?
C12T H12I 0.9500 . ?
C13T C14T 1.406(13) . ?
C13T H13I 0.9500 . ?
C14T C15T 1.389(15) . ?
C14T C19T 1.407(13) . ?
C15T C16T 1.384(13) . ?
C16T C17T 1.346(13) . ?
C16T H16I 0.9500 . ?
C17T C18T 1.416(14) . ?
C17T H17I 0.9500 . ?
C18T C19T 1.348(13) . ?
C18T H18I 0.9500 . ?
C19T H19I 0.9500 . ?
C20G H21S 0.9800 . ?
C20G H21T 0.9800 . ?
C20G H21U 0.9800 . ?
C1H C2H 1.467(14) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.508(13) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.550(13) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H N2H 1.462(11) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
N1H C7H 1.361(12) . ?
N1H C5H 1.415(12) . ?
N1H Ni3 2.068(13) . ?
C5H N2H 1.371(10) . ?
C5H C8H 1.410(11) . ?
N2H C6H 1.367(11) . ?
C6H C7H 1.369(12) . ?
C6H H6HA 0.9500 . ?
C7H H7HA 0.9500 . ?
C8H N3H 1.282(11) . ?
C8H H8HA 0.9500 . ?
C9H C20H 1.494(14) . ?
C9H C11H 1.506(12) . ?
C9H N3H 1.529(11) . ?
C9H H9HA 1.0000 . ?
C10H C11H 1.360(12) . ?
C10H C15H 1.406(12) . ?
C10H H10J 0.9500 . ?
C11H C12H 1.406(12) . ?
C12H C13H 1.361(12) . ?
C12H H12J 0.9500 . ?
C13H C14H 1.370(12) . ?
C13H H13J 0.9500 . ?
C14H C19H 1.365(12) . ?
C14H C15H 1.373(14) . ?
C15H C16H 1.421(12) . ?
C16H C17H 1.358(12) . ?
C16H H16J 0.9500 . ?
C17H C18H 1.433(13) . ?
C17H H17J 0.9500 . ?
C18H C19H 1.336(12) . ?
C18H H18J 0.9500 . ?
C19H H19J 0.9500 . ?
C20H H20S 0.9800 . ?
C20H H20T 0.9800 . ?
C20H H20U 0.9800 . ?
C1I C2I 1.521(12) . ?
C1I C1J 1.530(12) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C2I C3I 1.484(13) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C3I C4I 1.486(12) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C4I N2I 1.467(11) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
N1I C7I 1.353(12) . ?
N1I C5I 1.396(12) . ?
N1I Ni2 2.044(13) . ?
C5I N2I 1.352(10) . ?
C5I C8I 1.426(11) . ?
N2I C6I 1.355(11) . ?
C6I C7I 1.374(12) . ?
C6I H6IA 0.9500 . ?
C7I H7IA 0.9500 . ?
C8I N3I 1.295(11) . ?
C8I H8IA 0.9500 . ?
C9I C20I 1.493(12) . ?
C9I N3I 1.521(10) . ?
C9I C11I 1.524(11) . ?
C9I H9IA 1.0000 . ?
C10I C11I 1.349(11) . ?
C10I C15I 1.402(11) . ?
C10I H10K 0.9500 . ?
C11I C12I 1.413(11) . ?
C12I C13I 1.349(12) . ?
C12I H12K 0.9500 . ?
C13I C14I 1.386(12) . ?
C13I H13K 0.9500 . ?
C14I C15I 1.397(13) . ?
C14I C19I 1.403(12) . ?
C15I C16I 1.397(11) . ?
C16I C17I 1.347(12) . ?
C16I H16K 0.9500 . ?
C17I C18I 1.414(13) . ?
C17I H17K 0.9500 . ?
C18I C19I 1.358(12) . ?
C18I H18K 0.9500 . ?
C19I H19K 0.9500 . ?
C20I H20V 0.9800 . ?
C20I H20W 0.9800 . ?
C20I H20X 0.9800 . ?
C1J C2J 1.504(13) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C2J C3J 1.514(13) . ?
C2J H2JA 0.9900 . ?
C2J H2JB 0.9900 . ?
C3J C4J 1.526(12) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C4J N2J 1.477(11) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
N1J C7J 1.359(12) . ?
N1J C5J 1.392(11) . ?
N1J Ni4 2.006(13) . ?
C5J N2J 1.353(10) . ?
C5J C8J 1.416(11) . ?
N2J C6J 1.363(12) . ?
C6J C7J 1.372(12) . ?
C6J H6JA 0.9500 . ?
C7J H7JA 0.9500 . ?
C8J N3J 1.298(11) . ?
C8J H8JA 0.9500 . ?
C9J C20J 1.499(12) . ?
C9J N3J 1.523(11) . ?
C9J C11J 1.533(11) . ?
C9J H9JA 1.0000 . ?
C10J C11J 1.333(11) . ?
C10J C15J 1.424(11) . ?
C10J H10L 0.9500 . ?
C11J C12J 1.423(11) . ?
C12J C13J 1.375(11) . ?
C12J H12L 0.9500 . ?
C13J C14J 1.388(11) . ?
C13J H13L 0.9500 . ?
C14J C15J 1.375(13) . ?
C14J C19J 1.403(11) . ?
C15J C16J 1.422(11) . ?
C16J C17J 1.339(11) . ?
C16J H16L 0.9500 . ?
C17J C18J 1.436(12) . ?
C17J H17L 0.9500 . ?
C18J C19J 1.365(12) . ?
C18J H18L 0.9500 . ?
C19J H19L 0.9500 . ?
C20J H20Y 0.9800 . ?
C20J H20Z 0.9800 . ?
C20J H21A 0.9800 . ?
C1K C2K 1.513(14) . ?
C1K C1L 1.563(14) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C2K C3K 1.563(14) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K C4K 1.497(13) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C4K N2K 1.471(11) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
N1K C7K 1.375(12) . ?
N1K C5K 1.421(11) . ?
N1K Ni3 2.070(12) . ?
C5K N2K 1.354(11) . ?
C5K C8K 1.409(11) . ?
N2K C6K 1.363(11) . ?
C6K C7K 1.408(13) . ?
C6K H6KA 0.9500 . ?
C7K H7KA 0.9500 . ?
C8K N3K 1.301(11) . ?
C8K H8KA 0.9500 . ?
C9K C20K 1.509(12) . ?
C9K C11K 1.513(12) . ?
C9K N3K 1.533(10) . ?
C9K H9KA 1.0000 . ?
C10K C11K 1.345(12) . ?
C10K C15K 1.408(12) . ?
C10K H10M 0.9500 . ?
C11K C12K 1.428(13) . ?
C12K C13K 1.322(13) . ?
C12K H12M 0.9500 . ?
C13K C14K 1.400(13) . ?
C13K H13M 0.9500 . ?
C14K C15K 1.390(14) . ?
C14K C19K 1.409(13) . ?
C15K C16K 1.404(13) . ?
C16K C17K 1.342(13) . ?
C16K H16M 0.9500 . ?
C17K C18K 1.434(14) . ?
C17K H17M 0.9500 . ?
C18K C19K 1.368(13) . ?
C18K H18M 0.9500 . ?
C19K H19M 0.9500 . ?
C10P C11P 1.354(13) . ?
C10P C15P 1.383(13) . ?
C10P H10N 0.9500 . ?
C11P C12P 1.424(13) . ?
C12P C13P 1.355(13) . ?
C12P H12N 0.9500 . ?
C13P C14P 1.400(13) . ?
C13P H13N 0.9500 . ?
C14P C15P 1.382(15) . ?
C14P C19P 1.401(13) . ?
C15P C16P 1.398(13) . ?
C16P C17P 1.349(13) . ?
C16P H16N 0.9500 . ?
C17P C18P 1.423(14) . ?
C17P H17N 0.9500 . ?
C18P C19P 1.362(13) . ?
C18P H18N 0.9500 . ?
C19P H19N 0.9500 . ?
C20K H21X 0.9800 . ?
C20K H21Y 0.9800 . ?
C20K H21Z 0.9800 . ?
C1L C2L 1.548(14) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C2L C3L 1.508(14) . ?
C2L H2LA 0.9900 . ?
C2L H2LB 0.9900 . ?
C3L C4L 1.541(13) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C4L N2L 1.477(11) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
N1L C7L 1.370(12) . ?
N1L C5L 1.402(11) . ?
N1L Ni4 2.063(13) . ?
C5L N2L 1.344(10) . ?
C5L C8L 1.409(11) . ?
N2L C6L 1.367(11) . ?
C6L C7L 1.363(12) . ?
C6L H6LA 0.9500 . ?
C7L H7LA 0.9500 . ?
C8L N3L 1.290(11) . ?
C8L H8LA 0.9500 . ?
C9L C11L 1.496(12) . ?
C9L C11O 1.520(13) . ?
C9L N3L 1.530(10) . ?
C9L C20L 1.530(11) . ?
C9L H9LA 1.0000 . ?
C10L C11L 1.344(12) . ?
C10L C15L 1.412(13) . ?
C10L H10O 0.9500 . ?
C11L C12L 1.438(13) . ?
C12L C13L 1.354(13) . ?
C12L H12O 0.9500 . ?
C13L C14L 1.398(13) . ?
C13L H13O 0.9500 . ?
C14L C15L 1.391(14) . ?
C14L C19L 1.396(13) . ?
C15L C16L 1.393(13) . ?
C16L C17L 1.358(13) . ?
C16L H16O 0.9500 . ?
C17L C18L 1.425(14) . ?
C17L H17O 0.9500 . ?
C18L C19L 1.360(13) . ?
C18L H18O 0.9500 . ?
C19L H19O 0.9500 . ?
C10O C11O 1.346(12) . ?
C10O C15O 1.425(12) . ?
C10O H10P 0.9500 . ?
C11O C12O 1.432(13) . ?
C12O C13O 1.358(13) . ?
C12O H12P 0.9500 . ?
C13O C14O 1.409(13) . ?
C13O H13P 0.9500 . ?
C14O C15O 1.392(14) . ?
C14O C19O 1.399(13) . ?
C15O C16O 1.387(13) . ?
C16O C17O 1.354(13) . ?
C16O H16P 0.9500 . ?
C17O C18O 1.438(14) . ?
C17O H17P 0.9500 . ?
C18O C19O 1.355(13) . ?
C18O H18P 0.9500 . ?
C19O H19P 0.9500 . ?
C20L H21B 0.9800 . ?
C20L H21C 0.9800 . ?
C20L H21D 0.9800 . ?
N3A Ni1 2.093(11) . ?
N3B Ni2 2.094(11) . ?
N3C Ni1 2.185(13) . ?
N3D Ni3 2.147(13) . ?
N3E Ni1 2.212(11) . ?
N3F Ni4 2.138(11) . ?
N3G Ni2 2.079(12) . ?
N3H Ni3 2.085(13) . ?
N3I Ni2 2.071(13) . ?
N3J Ni4 2.118(13) . ?
N3K Ni3 2.124(11) . ?
N3L Ni4 2.125(11) . ?
S1 O1 1.365(11) . ?
S1 O2 1.433(11) . ?
S1 O3 1.479(14) . ?
S1 C21 1.622(16) . ?
C21 F1 1.28(2) . ?
C21 F2 1.36(2) . ?
C21 F3 1.37(2) . ?

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
C2A C1A C1B 112.8(13) . . ?
C2A C1A H1AA 109.0 . . ?
C1B C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C1B C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C1A C2A C3A 114.1(13) . . ?
C1A C2A H2AA 108.7 . . ?
C3A C2A H2AA 108.7 . . ?
C1A C2A H2AB 108.7 . . ?
C3A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C2A C3A C4A 109.3(11) . . ?
C2A C3A H3AA 109.8 . . ?
C4A C3A H3AA 109.8 . . ?
C2A C3A H3AB 109.8 . . ?
C4A C3A H3AB 109.8 . . ?
H3AA C3A H3AB 108.3 . . ?
N2A C4A C3A 109.9(10) . . ?
N2A C4A H4AA 109.7 . . ?
C3A C4A H4AA 109.7 . . ?
N2A C4A H4AB 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C7A N1A C5A 102.4(11) . . ?
C7A N1A Ni1 146.4(10) . . ?
C5A N1A Ni1 110.8(8) . . ?
N2A C5A C8A 130.2(11) . . ?
N2A C5A N1A 110.8(10) . . ?
C8A C5A N1A 119.0(9) . . ?
C5A N2A C6A 107.6(10) . . ?
C5A N2A C4A 128.0(10) . . ?
C6A N2A C4A 124.4(10) . . ?
C7A C6A N2A 107.4(12) . . ?
C7A C6A H6AA 126.3 . . ?
N2A C6A H6AA 126.3 . . ?
C6A C7A N1A 111.6(12) . . ?
C6A C7A H7AA 124.2 . . ?
N1A C7A H7AA 124.2 . . ?
N3A C8A C5A 114.0(11) . . ?
N3A C8A H8AA 123.0 . . ?
C5A C8A H8AA 123.0 . . ?
C11A C9A C20A 109.4(8) . . ?
C11A C9A N3A 112.6(9) . . ?
C20A C9A N3A 116.7(9) . . ?
C11A C9A H9AA 105.8 . . ?
C20A C9A H9AA 105.8 . . ?
N3A C9A H9AA 105.8 . . ?
C11A C10A C15A 116.8(13) . . ?
C11A C10A H10A 121.6 . . ?
C15A C10A H10A 121.6 . . ?
C10A C11A C12A 119.6(11) . . ?
C10A C11A C9A 122.3(10) . . ?
C12A C11A C9A 118.1(10) . . ?
C13A C12A C11A 122.2(13) . . ?
C13A C12A H12A 118.9 . . ?
C11A C12A H12A 118.9 . . ?
C12A C13A C14A 119.4(14) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C13A C14A C15A 118.2(12) . . ?
C13A C14A C19A 117.6(15) . . ?
C15A C14A C19A 124.1(13) . . ?
C14A C15A C16A 117.3(12) . . ?
C14A C15A C10A 123.8(13) . . ?
C16A C15A C10A 118.7(15) . . ?
C17A C16A C15A 118.1(14) . . ?
C17A C16A H16A 120.9 . . ?
C15A C16A H16A 120.9 . . ?
C16A C17A C18A 124.7(14) . . ?
C16A C17A H17A 117.7 . . ?
C18A C17A H17A 117.7 . . ?
C19A C18A C17A 118.3(14) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
C18A C19A C14A 117.1(14) . . ?
C18A C19A H19A 121.5 . . ?
C14A C19A H19A 121.5 . . ?
C9A C20A H20A 109.5 . . ?
C9A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C9A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C2B C1B C1A 110.3(12) . . ?
C2B C1B H1BA 109.6 . . ?
C1A C1B H1BA 109.6 . . ?
C2B C1B H1BB 109.6 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
C3B C2B C1B 113.7(12) . . ?
C3B C2B H2BA 108.8 . . ?
C1B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
C2B C3B C4B 115.8(11) . . ?
C2B C3B H3BA 108.3 . . ?
C4B C3B H3BA 108.3 . . ?
C2B C3B H3BB 108.3 . . ?
C4B C3B H3BB 108.3 . . ?
H3BA C3B H3BB 107.4 . . ?
N2B C4B C3B 112.1(10) . . ?
N2B C4B H4BA 109.2 . . ?
C3B C4B H4BA 109.2 . . ?
N2B C4B H4BB 109.2 . . ?
C3B C4B H4BB 109.2 . . ?
H4BA C4B H4BB 107.9 . . ?
C7B N1B C5B 102.8(11) . . ?
C7B N1B Ni2 146.9(10) . . ?
C5B N1B Ni2 110.4(8) . . ?
N2B C5B N1B 110.9(10) . . ?
N2B C5B C8B 128.9(10) . . ?
N1B C5B C8B 120.2(9) . . ?
C5B N2B C6B 106.3(10) . . ?
C5B N2B C4B 128.4(10) . . ?
C6B N2B C4B 125.1(11) . . ?
C7B C6B N2B 108.8(12) . . ?
C7B C6B H6BA 125.6 . . ?
N2B C6B H6BA 125.6 . . ?
C6B C7B N1B 111.3(12) . . ?
C6B C7B H7BA 124.4 . . ?
N1B C7B H7BA 124.4 . . ?
N3B C8B C5B 112.2(10) . . ?
N3B C8B H8BA 123.9 . . ?
C5B C8B H8BA 123.9 . . ?
C11B C9B N3B 113.3(8) . . ?
C11B C9B C20B 107.3(8) . . ?
N3B C9B C20B 115.0(9) . . ?
C11B C9B H9BA 106.9 . . ?
N3B C9B H9BA 106.9 . . ?
C20B C9B H9BA 106.9 . . ?
C11B C10B C15B 116.4(13) . . ?
C11B C10B H10B 121.8 . . ?
C15B C10B H10B 121.8 . . ?
C10B C11B C12B 120.9(11) . . ?
C10B C11B C9B 121.8(11) . . ?
C12B C11B C9B 117.2(9) . . ?
C13B C12B C11B 121.8(14) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C12B C13B C14B 117.6(14) . . ?
C12B C13B H13B 121.2 . . ?
C14B C13B H13B 121.2 . . ?
C15B C14B C13B 119.5(13) . . ?
C15B C14B C19B 121.9(13) . . ?
C13B C14B C19B 118.6(17) . . ?
C16B C15B C10B 116.9(16) . . ?
C16B C15B C14B 119.4(13) . . ?
C10B C15B C14B 123.7(13) . . ?
C17B C16B C15B 118.5(15) . . ?
C17B C16B H16B 120.7 . . ?
C15B C16B H16B 120.7 . . ?
C16B C17B C18B 122.0(15) . . ?
C16B C17B H17B 119.0 . . ?
C18B C17B H17B 119.0 . . ?
C19B C18B C17B 119.9(15) . . ?
C19B C18B H18B 120.1 . . ?
C17B C18B H18B 120.1 . . ?
C18B C19B C14B 117.7(15) . . ?
C18B C19B H19B 121.1 . . ?
C14B C19B H19B 121.1 . . ?
C9B C20B H20D 109.5 . . ?
C9B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C9B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C1D C1C C2C 113.8(11) . . ?
C1D C1C H1CA 108.8 . . ?
C2C C1C H1CA 108.8 . . ?
C1D C1C H1CB 108.8 . . ?
C2C C1C H1CB 108.8 . . ?
H1CA C1C H1CB 107.7 . . ?
C3C C2C C1C 112.0(11) . . ?
C3C C2C H2CA 109.2 . . ?
C1C C2C H2CA 109.2 . . ?
C3C C2C H2CB 109.2 . . ?
C1C C2C H2CB 109.2 . . ?
H2CA C2C H2CB 107.9 . . ?
C2C C3C C4C 112.0(10) . . ?
C2C C3C H3CA 109.2 . . ?
C4C C3C H3CA 109.2 . . ?
C2C C3C H3CB 109.2 . . ?
C4C C3C H3CB 109.2 . . ?
H3CA C3C H3CB 107.9 . . ?
N2C C4C C3C 111.7(10) . . ?
N2C C4C H4CA 109.3 . . ?
C3C C4C H4CA 109.3 . . ?
N2C C4C H4CB 109.3 . . ?
C3C C4C H4CB 109.3 . . ?
H4CA C4C H4CB 107.9 . . ?
C7C N1C C5C 102.3(11) . . ?
C7C N1C Ni1 144.8(11) . . ?
C5C N1C Ni1 112.4(9) . . ?
N2C C5C N1C 112.6(10) . . ?
N2C C5C C8C 127.0(10) . . ?
N1C C5C C8C 120.4(9) . . ?
C6C N2C C5C 105.4(10) . . ?
C6C N2C C4C 127.8(11) . . ?
C5C N2C C4C 126.7(10) . . ?
N2C C6C C7C 109.1(12) . . ?
N2C C6C H6CA 125.4 . . ?
C7C C6C H6CA 125.4 . . ?
N1C C7C C6C 110.4(12) . . ?
N1C C7C H7CA 124.8 . . ?
C6C C7C H7CA 124.8 . . ?
N3C C8C C5C 113.9(11) . . ?
N3C C8C H8CA 123.0 . . ?
C5C C8C H8CA 123.0 . . ?
C11C C9C N3C 113.6(9) . . ?
C11C C9C C20C 107.9(9) . . ?
N3C C9C C20C 115.1(10) . . ?
C11C C9C H9CA 106.5 . . ?
N3C C9C H9CA 106.5 . . ?
C20C C9C H9CA 106.5 . . ?
C11C C10C C15C 119.3(11) . . ?
C11C C10C H10C 120.4 . . ?
C15C C10C H10C 120.4 . . ?
C10C C11C C12C 118.5(10) . . ?
C10C C11C C9C 121.7(10) . . ?
C12C C11C C9C 119.7(10) . . ?
C13C C12C C11C 122.7(12) . . ?
C13C C12C H12C 118.6 . . ?
C11C C12C H12C 118.6 . . ?
C12C C13C C14C 119.1(13) . . ?
C12C C13C H13C 120.4 . . ?
C14C C13C H13C 120.4 . . ?
C13C C14C C15C 119.2(12) . . ?
C13C C14C C19C 121.1(14) . . ?
C15C C14C C19C 118.9(11) . . ?
C16C C15C C14C 119.7(11) . . ?
C16C C15C C10C 119.1(13) . . ?
C14C C15C C10C 121.1(11) . . ?
C17C C16C C15C 120.4(12) . . ?
C17C C16C H16C 119.8 . . ?
C15C C16C H16C 119.8 . . ?
C16C C17C C18C 118.7(12) . . ?
C16C C17C H17C 120.6 . . ?
C18C C17C H17C 120.6 . . ?
C19C C18C C17C 121.8(12) . . ?
C19C C18C H18C 119.1 . . ?
C17C C18C H18C 119.1 . . ?
C18C C19C C14C 119.9(13) . . ?
C18C C19C H19C 120.1 . . ?
C14C C19C H19C 120.1 . . ?
C9C C20C H20G 109.5 . . ?
C9C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C9C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C1C C1D C2D 118.4(12) . . ?
C1C C1D H1DA 107.7 . . ?
C2D C1D H1DA 107.7 . . ?
C1C C1D H1DB 107.7 . . ?
C2D C1D H1DB 107.7 . . ?
H1DA C1D H1DB 107.1 . . ?
C1D C2D C3D 111.4(10) . . ?
C1D C2D H2DA 109.3 . . ?
C3D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
H2DA C2D H2DB 108.0 . . ?
C4D C3D C2D 111.4(10) . . ?
C4D C3D H3DA 109.3 . . ?
C2D C3D H3DA 109.3 . . ?
C4D C3D H3DB 109.3 . . ?
C2D C3D H3DB 109.3 . . ?
H3DA C3D H3DB 108.0 . . ?
N2D C4D C3D 110.5(10) . . ?
N2D C4D H4DA 109.5 . . ?
C3D C4D H4DA 109.5 . . ?
N2D C4D H4DB 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 108.1 . . ?
C7D N1D C5D 104.4(10) . . ?
C7D N1D Ni3 145.5(10) . . ?
C5D N1D Ni3 110.0(8) . . ?
N2D C5D N1D 110.1(10) . . ?
N2D C5D C8D 127.6(10) . . ?
N1D C5D C8D 122.3(9) . . ?
C5D N2D C6D 108.7(10) . . ?
C5D N2D C4D 126.4(10) . . ?
C6D N2D C4D 124.8(10) . . ?
N2D C6D C7D 106.8(11) . . ?
N2D C6D H6DA 126.6 . . ?
C7D C6D H6DA 126.6 . . ?
C6D C7D N1D 110.0(11) . . ?
C6D C7D H7DA 125.0 . . ?
N1D C7D H7DA 125.0 . . ?
N3D C8D C5D 112.7(10) . . ?
N3D C8D H8DA 123.6 . . ?
C5D C8D H8DA 123.6 . . ?
C11D C9D N3D 113.3(8) . . ?
C11D C9D C20D 111.4(8) . . ?
N3D C9D C20D 115.8(9) . . ?
C11D C9D H9DA 105.0 . . ?
N3D C9D H9DA 105.0 . . ?
C20D C9D H9DA 105.0 . . ?
C11D C10D C15D 119.2(12) . . ?
C11D C10D H10D 120.4 . . ?
C15D C10D H10D 120.4 . . ?
C10D C11D C12D 117.2(10) . . ?
C10D C11D C9D 122.9(10) . . ?
C12D C11D C9D 119.8(10) . . ?
C13D C12D C11D 123.9(13) . . ?
C13D C12D H12D 118.0 . . ?
C11D C12D H12D 118.0 . . ?
C12D C13D C14D 117.8(14) . . ?
C12D C13D H13D 121.1 . . ?
C14D C13D H13D 121.1 . . ?
C13D C14D C15D 119.5(12) . . ?
C13D C14D C19D 115.7(15) . . ?
C15D C14D C19D 124.8(12) . . ?
C14D C15D C16D 119.1(12) . . ?
C14D C15D C10D 121.6(12) . . ?
C16D C15D C10D 119.2(14) . . ?
C17D C16D C15D 116.6(14) . . ?
C17D C16D H16D 121.7 . . ?
C15D C16D H16D 121.7 . . ?
C16D C17D C18D 123.4(14) . . ?
C16D C17D H17D 118.3 . . ?
C18D C17D H17D 118.3 . . ?
C19D C18D C17D 119.9(14) . . ?
C19D C18D H18D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C18D C19D C14D 115.7(13) . . ?
C18D C19D H19D 122.1 . . ?
C14D C19D H19D 122.1 . . ?
C9D C20D H20J 109.5 . . ?
C9D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C9D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C2E C1E C1F 112.0(10) . . ?
C2E C1E H1EA 109.2 . . ?
C1F C1E H1EA 109.2 . . ?
C2E C1E H1EB 109.2 . . ?
C1F C1E H1EB 109.2 . . ?
H1EA C1E H1EB 107.9 . . ?
C3E C2E C1E 115.7(10) . . ?
C3E C2E H2EA 108.4 . . ?
C1E C2E H2EA 108.4 . . ?
C3E C2E H2EB 108.4 . . ?
C1E C2E H2EB 108.4 . . ?
H2EA C2E H2EB 107.4 . . ?
C2E C3E C4E 114.2(9) . . ?
C2E C3E H3EA 108.7 . . ?
C4E C3E H3EA 108.7 . . ?
C2E C3E H3EB 108.7 . . ?
C4E C3E H3EB 108.7 . . ?
H3EA C3E H3EB 107.6 . . ?
N2E C4E C3E 113.7(9) . . ?
N2E C4E H4EA 108.8 . . ?
C3E C4E H4EA 108.8 . . ?
N2E C4E H4EB 108.8 . . ?
C3E C4E H4EB 108.8 . . ?
H4EA C4E H4EB 107.7 . . ?
C7E N1E C5E 107.0(9) . . ?
C7E N1E Ni1 142.7(9) . . ?
C5E N1E Ni1 110.3(7) . . ?
N2E C5E N1E 109.4(9) . . ?
N2E C5E C8E 128.2(10) . . ?
N1E C5E C8E 122.4(9) . . ?
C6E N2E C5E 106.4(9) . . ?
C6E N2E C4E 126.1(9) . . ?
C5E N2E C4E 127.1(9) . . ?
N2E C6E C7E 109.1(10) . . ?
N2E C6E H6EA 125.4 . . ?
C7E C6E H6EA 125.4 . . ?
N1E C7E C6E 108.0(10) . . ?
N1E C7E H7EA 126.0 . . ?
C6E C7E H7EA 126.0 . . ?
N3E C8E C5E 115.1(10) . . ?
N3E C8E H8EA 122.4 . . ?
C5E C8E H8EA 122.4 . . ?
C11E C9E N3E 115.8(9) . . ?
C11E C9E C20E 109.3(8) . . ?
N3E C9E C20E 116.1(9) . . ?
C11E C9E H9EA 104.7 . . ?
N3E C9E H9EA 104.7 . . ?
C20E C9E H9EA 104.7 . . ?
C11E C10E C15E 120.7(15) . . ?
C11E C10E H10E 119.6 . . ?
C15E C10E H10E 119.6 . . ?
C10E C11E C12E 118.2(12) . . ?
C10E C11E C9E 124.3(11) . . ?
C12E C11E C9E 117.4(11) . . ?
C13E C12E C11E 121.1(14) . . ?
C13E C12E H12E 119.4 . . ?
C11E C12E H12E 119.4 . . ?
C12E C13E C14E 120.0(15) . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C15E C14E C19E 118.0(14) . . ?
C15E C14E C13E 118.3(14) . . ?
C19E C14E C13E 121.8(19) . . ?
C10E C15E C14E 121.2(14) . . ?
C10E C15E C16E 115.8(18) . . ?
C14E C15E C16E 123.1(14) . . ?
C17E C16E C15E 118.5(16) . . ?
C17E C16E H16E 120.8 . . ?
C15E C16E H16E 120.8 . . ?
C16E C17E C18E 117.2(15) . . ?
C16E C17E H17E 121.4 . . ?
C18E C17E H17E 121.4 . . ?
C19E C18E C17E 125.0(16) . . ?
C19E C18E H18E 117.5 . . ?
C17E C18E H18E 117.5 . . ?
C18E C19E C14E 117.2(16) . . ?
C18E C19E H19E 121.4 . . ?
C14E C19E H19E 121.4 . . ?
C11V C10V C15V 119.3(16) . . ?
C11V C10V H10F 120.4 . . ?
C15V C10V H10F 120.4 . . ?
C10V C11V C12V 119.4(14) . . ?
C13V C12V C11V 121.2(16) . . ?
C13V C12V H12F 119.4 . . ?
C11V C12V H12F 119.4 . . ?
C12V C13V C14V 119.5(17) . . ?
C12V C13V H13F 120.3 . . ?
C14V C13V H13F 120.3 . . ?
C15V C14V C19V 120.0(16) . . ?
C15V C14V C13V 119.4(16) . . ?
C19V C14V C13V 120(2) . . ?
C14V C15V C16V 119.5(16) . . ?
C14V C15V C10V 120.8(16) . . ?
C16V C15V C10V 119(2) . . ?
C17V C16V C15V 119.2(17) . . ?
C17V C16V H16F 120.4 . . ?
C15V C16V H16F 120.4 . . ?
C16V C17V C18V 121.0(17) . . ?
C16V C17V H17F 119.5 . . ?
C18V C17V H17F 119.5 . . ?
C19V C18V C17V 119.5(17) . . ?
C19V C18V H18F 120.3 . . ?
C17V C18V H18F 120.3 . . ?
C18V C19V C14V 118.6(17) . . ?
C18V C19V H19F 120.7 . . ?
C14V C19V H19F 120.7 . . ?
C9E C20E H20M 109.5 . . ?
C9E C20E H20N 109.5 . . ?
H20M C20E H20N 109.5 . . ?
C9E C20E H20O 109.5 . . ?
H20M C20E H20O 109.5 . . ?
H20N C20E H20O 109.5 . . ?
C2F C1F C1E 112.1(11) . . ?
C2F C1F H1FA 109.2 . . ?
C1E C1F H1FA 109.2 . . ?
C2F C1F H1FB 109.2 . . ?
C1E C1F H1FB 109.2 . . ?
H1FA C1F H1FB 107.9 . . ?
C1F C2F C3F 113.3(11) . . ?
C1F C2F H2FA 108.9 . . ?
C3F C2F H2FA 108.9 . . ?
C1F C2F H2FB 108.9 . . ?
C3F C2F H2FB 108.9 . . ?
H2FA C2F H2FB 107.7 . . ?
C2F C3F C4F 111.5(9) . . ?
C2F C3F H3FA 109.3 . . ?
C4F C3F H3FA 109.3 . . ?
C2F C3F H3FB 109.3 . . ?
C4F C3F H3FB 109.3 . . ?
H3FA C3F H3FB 108.0 . . ?
N2F C4F C3F 111.6(10) . . ?
N2F C4F H4FA 109.3 . . ?
C3F C4F H4FA 109.3 . . ?
N2F C4F H4FB 109.3 . . ?
C3F C4F H4FB 109.3 . . ?
H4FA C4F H4FB 108.0 . . ?
C7F N1F C5F 104.7(10) . . ?
C7F N1F Ni4 144.7(9) . . ?
C5F N1F Ni4 110.6(7) . . ?
N2F C5F N1F 110.2(9) . . ?
N2F C5F C8F 128.5(10) . . ?
N1F C5F C8F 121.2(9) . . ?
C5F N2F C6F 106.7(10) . . ?
C5F N2F C4F 127.0(9) . . ?
C6F N2F C4F 126.1(9) . . ?
C7F C6F N2F 108.7(11) . . ?
C7F C6F H6FA 125.6 . . ?
N2F C6F H6FA 125.6 . . ?
C6F C7F N1F 109.6(11) . . ?
C6F C7F H7FA 125.2 . . ?
N1F C7F H7FA 125.2 . . ?
N3F C8F C5F 113.8(10) . . ?
N3F C8F H8FA 123.1 . . ?
C5F C8F H8FA 123.1 . . ?
C20F C9F C11F 111.6(9) . . ?
C20F C9F N3F 117.0(9) . . ?
C11F C9F N3F 111.2(8) . . ?
C20F C9F H9FA 105.3 . . ?
C11F C9F H9FA 105.3 . . ?
N3F C9F H9FA 105.3 . . ?
C11F C10F C15F 118.4(12) . . ?
C11F C10F H10G 120.8 . . ?
C15F C10F H10G 120.8 . . ?
C10F C11F C12F 119.8(10) . . ?
C10F C11F C9F 121.8(10) . . ?
C12F C11F C9F 118.3(10) . . ?
C13F C12F C11F 120.7(13) . . ?
C13F C12F H12G 119.6 . . ?
C11F C12F H12G 119.6 . . ?
C12F C13F C14F 119.3(13) . . ?
C12F C13F H13G 120.3 . . ?
C14F C13F H13G 120.3 . . ?
C13F C14F C15F 119.9(12) . . ?
C13F C14F C19F 118.5(15) . . ?
C15F C14F C19F 121.6(12) . . ?
C14F C15F C10F 120.7(12) . . ?
C14F C15F C16F 120.6(12) . . ?
C10F C15F C16F 118.7(14) . . ?
C17F C16F C15F 116.0(13) . . ?
C17F C16F H16G 122.0 . . ?
C15F C16F H16G 122.0 . . ?
C16F C17F C18F 123.9(13) . . ?
C16F C17F H17G 118.0 . . ?
C18F C17F H17G 118.0 . . ?
C19F C18F C17F 118.1(13) . . ?
C19F C18F H18G 120.9 . . ?
C17F C18F H18G 120.9 . . ?
C18F C19F C14F 119.3(14) . . ?
C18F C19F H19G 120.3 . . ?
C14F C19F H19G 120.3 . . ?
C9F C20F H20P 109.5 . . ?
C9F C20F H20Q 109.5 . . ?
H20P C20F H20Q 109.5 . . ?
C9F C20F H20R 109.5 . . ?
H20P C20F H20R 109.5 . . ?
H20Q C20F H20R 109.5 . . ?
C1H C1G C2G 113.2(13) . . ?
C1H C1G H1GA 108.9 . . ?
C2G C1G H1GA 108.9 . . ?
C1H C1G H1GB 108.9 . . ?
C2G C1G H1GB 108.9 . . ?
H1GA C1G H1GB 107.7 . . ?
C1G C2G C3G 112.2(13) . . ?
C1G C2G H2GA 109.2 . . ?
C3G C2G H2GA 109.2 . . ?
C1G C2G H2GB 109.2 . . ?
C3G C2G H2GB 109.2 . . ?
H2GA C2G H2GB 107.9 . . ?
C2G C3G C4G 109.1(11) . . ?
C2G C3G H3GA 109.9 . . ?
C4G C3G H3GA 109.9 . . ?
C2G C3G H3GB 109.9 . . ?
C4G C3G H3GB 109.9 . . ?
H3GA C3G H3GB 108.3 . . ?
N2G C4G C3G 110.1(10) . . ?
N2G C4G H4GA 109.6 . . ?
C3G C4G H4GA 109.6 . . ?
N2G C4G H4GB 109.6 . . ?
C3G C4G H4GB 109.6 . . ?
H4GA C4G H4GB 108.2 . . ?
C7G N1G C5G 103.7(11) . . ?
C7G N1G Ni2 146.2(10) . . ?
C5G N1G Ni2 109.9(8) . . ?
N2G C5G N1G 112.5(10) . . ?
N2G C5G C8G 126.1(10) . . ?
N1G C5G C8G 121.5(9) . . ?
C5G N2G C6G 104.2(10) . . ?
C5G N2G C4G 127.7(10) . . ?
C6G N2G C4G 128.1(11) . . ?
N2G C6G C7G 110.6(12) . . ?
N2G C6G H6GA 124.7 . . ?
C7G C6G H6GA 124.7 . . ?
N1G C7G C6G 108.9(12) . . ?
N1G C7G H7GA 125.5 . . ?
C6G C7G H7GA 125.5 . . ?
N3G C8G C5G 111.8(10) . . ?
N3G C8G H8GA 124.1 . . ?
C5G C8G H8GA 124.1 . . ?
C11G C9G C20G 116.3(8) . . ?
C11G C9G N3G 117.2(9) . . ?
C20G C9G N3G 117.0(9) . . ?
C11G C9G H9GA 100.4 . . ?
C20G C9G H9GA 100.4 . . ?
N3G C9G H9GA 100.4 . . ?
C11G C10G C15G 121.1(15) . . ?
C11G C10G H10H 119.4 . . ?
C15G C10G H10H 119.4 . . ?
C10G C11G C12G 116.0(12) . . ?
C10G C11G C9G 123.2(11) . . ?
C12G C11G C9G 120.7(11) . . ?
C13G C12G C11G 123.7(15) . . ?
C13G C12G H12H 118.1 . . ?
C11G C12G H12H 118.1 . . ?
C12G C13G C14G 118.8(15) . . ?
C12G C13G H13H 120.6 . . ?
C14G C13G H13H 120.6 . . ?
C19G C14G C13G 121.3(18) . . ?
C19G C14G C15G 119.5(14) . . ?
C13G C14G C15G 118.9(14) . . ?
C10G C15G C14G 121.0(15) . . ?
C10G C15G C16G 115.9(19) . . ?
C14G C15G C16G 122.0(14) . . ?
C17G C16G C15G 118.9(16) . . ?
C17G C16G H16H 120.5 . . ?
C15G C16G H16H 120.5 . . ?
C16G C17G C18G 116.8(15) . . ?
C16G C17G H17H 121.6 . . ?
C18G C17G H17H 121.6 . . ?
C19G C18G C17G 125.5(16) . . ?
C19G C18G H18H 117.3 . . ?
C17G C18G H18H 117.3 . . ?
C18G C19G C14G 117.2(16) . . ?
C18G C19G H19H 121.4 . . ?
C14G C19G H19H 121.4 . . ?
C11T C10T C15T 120.9(17) . . ?
C11T C10T H10I 119.5 . . ?
C15T C10T H10I 119.5 . . ?
C10T C11T C12T 118.7(14) . . ?
C13T C12T C11T 119.3(17) . . ?
C13T C12T H12I 120.4 . . ?
C11T C12T H12I 120.4 . . ?
C12T C13T C14T 120.9(17) . . ?
C12T C13T H13I 119.6 . . ?
C14T C13T H13I 119.6 . . ?
C15T C14T C13T 117.6(16) . . ?
C15T C14T C19T 118.9(16) . . ?
C13T C14T C19T 123(2) . . ?
C16T C15T C14T 119.7(17) . . ?
C16T C15T C10T 116(2) . . ?
C14T C15T C10T 119.6(17) . . ?
C17T C16T C15T 117.9(17) . . ?
C17T C16T H16I 121.0 . . ?
C15T C16T H16I 121.0 . . ?
C16T C17T C18T 119.6(17) . . ?
C16T C17T H17I 120.2 . . ?
C18T C17T H17I 120.2 . . ?
C19T C18T C17T 121.6(17) . . ?
C19T C18T H18I 119.2 . . ?
C17T C18T H18I 119.2 . . ?
C18T C19T C14T 117.8(17) . . ?
C18T C19T H19I 121.1 . . ?
C14T C19T H19I 121.1 . . ?
C9G C20G H21S 109.5 . . ?
C9G C20G H21T 109.5 . . ?
H21S C20G H21T 109.5 . . ?
C9G C20G H21U 109.5 . . ?
H21S C20G H21U 109.5 . . ?
H21T C20G H21U 109.5 . . ?
C2H C1H C1G 116.9(14) . . ?
C2H C1H H1HA 108.1 . . ?
C1G C1H H1HA 108.1 . . ?
C2H C1H H1HB 108.1 . . ?
C1G C1H H1HB 108.1 . . ?
H1HA C1H H1HB 107.3 . . ?
C1H C2H C3H 117.0(12) . . ?
C1H C2H H2HA 108.0 . . ?
C3H C2H H2HA 108.0 . . ?
C1H C2H H2HB 108.0 . . ?
C3H C2H H2HB 108.0 . . ?
H2HA C2H H2HB 107.3 . . ?
C2H C3H C4H 112.4(10) . . ?
C2H C3H H3HA 109.1 . . ?
C4H C3H H3HA 109.1 . . ?
C2H C3H H3HB 109.1 . . ?
C4H C3H H3HB 109.1 . . ?
H3HA C3H H3HB 107.9 . . ?
N2H C4H C3H 109.9(10) . . ?
N2H C4H H4HA 109.7 . . ?
C3H C4H H4HA 109.7 . . ?
N2H C4H H4HB 109.7 . . ?
C3H C4H H4HB 109.7 . . ?
H4HA C4H H4HB 108.2 . . ?
C7H N1H C5H 105.3(11) . . ?
C7H N1H Ni3 147.1(10) . . ?
C5H N1H Ni3 107.4(8) . . ?
N2H C5H C8H 129.0(10) . . ?
N2H C5H N1H 109.6(10) . . ?
C8H C5H N1H 121.4(9) . . ?
C6H N2H C5H 106.2(10) . . ?
C6H N2H C4H 126.6(10) . . ?
C5H N2H C4H 127.2(10) . . ?
N2H C6H C7H 109.5(11) . . ?
N2H C6H H6HA 125.3 . . ?
C7H C6H H6HA 125.3 . . ?
N1H C7H C6H 109.3(11) . . ?
N1H C7H H7HA 125.4 . . ?
C6H C7H H7HA 125.4 . . ?
N3H C8H C5H 114.9(11) . . ?
N3H C8H H8HA 122.5 . . ?
C5H C8H H8HA 122.5 . . ?
C20H C9H C11H 112.0(11) . . ?
C20H C9H N3H 117.2(10) . . ?
C11H C9H N3H 112.7(9) . . ?
C20H C9H H9HA 104.4 . . ?
C11H C9H H9HA 104.4 . . ?
N3H C9H H9HA 104.4 . . ?
C11H C10H C15H 120.2(13) . . ?
C11H C10H H10J 119.9 . . ?
C15H C10H H10J 119.9 . . ?
C10H C11H C12H 119.3(11) . . ?
C10H C11H C9H 121.9(10) . . ?
C12H C11H C9H 118.8(10) . . ?
C13H C12H C11H 121.1(14) . . ?
C13H C12H H12J 119.4 . . ?
C11H C12H H12J 119.4 . . ?
C12H C13H C14H 118.4(15) . . ?
C12H C13H H13J 120.8 . . ?
C14H C13H H13J 120.8 . . ?
C19H C14H C13H 114.5(17) . . ?
C19H C14H C15H 123.0(14) . . ?
C13H C14H C15H 122.4(14) . . ?
C14H C15H C10H 118.3(14) . . ?
C14H C15H C16H 121.0(13) . . ?
C10H C15H C16H 120.6(17) . . ?
C17H C16H C15H 116.0(14) . . ?
C17H C16H H16J 122.0 . . ?
C15H C16H H16J 122.0 . . ?
C16H C17H C18H 120.6(15) . . ?
C16H C17H H17J 119.7 . . ?
C18H C17H H17J 119.7 . . ?
C19H C18H C17H 122.8(15) . . ?
C19H C18H H18J 118.6 . . ?
C17H C18H H18J 118.6 . . ?
C18H C19H C14H 116.5(15) . . ?
C18H C19H H19J 121.7 . . ?
C14H C19H H19J 121.7 . . ?
C9H C20H H20S 109.5 . . ?
C9H C20H H20T 109.5 . . ?
H20S C20H H20T 109.5 . . ?
C9H C20H H20U 109.5 . . ?
H20S C20H H20U 109.5 . . ?
H20T C20H H20U 109.5 . . ?
C2I C1I C1J 112.7(10) . . ?
C2I C1I H1IA 109.0 . . ?
C1J C1I H1IA 109.1 . . ?
C2I C1I H1IB 109.0 . . ?
C1J C1I H1IB 109.0 . . ?
H1IA C1I H1IB 107.8 . . ?
C3I C2I C1I 113.5(11) . . ?
C3I C2I H2IA 108.9 . . ?
C1I C2I H2IA 108.9 . . ?
C3I C2I H2IB 108.9 . . ?
C1I C2I H2IB 108.9 . . ?
H2IA C2I H2IB 107.7 . . ?
C2I C3I C4I 116.3(10) . . ?
C2I C3I H3IA 108.2 . . ?
C4I C3I H3IA 108.2 . . ?
C2I C3I H3IB 108.2 . . ?
C4I C3I H3IB 108.2 . . ?
H3IA C3I H3IB 107.4 . . ?
N2I C4I C3I 113.1(10) . . ?
N2I C4I H4IA 109.0 . . ?
C3I C4I H4IA 109.0 . . ?
N2I C4I H4IB 109.0 . . ?
C3I C4I H4IB 109.0 . . ?
H4IA C4I H4IB 107.8 . . ?
C7I N1I C5I 104.4(11) . . ?
C7I N1I Ni2 147.3(10) . . ?
C5I N1I Ni2 108.3(8) . . ?
N2I C5I N1I 111.0(10) . . ?
N2I C5I C8I 127.5(10) . . ?
N1I C5I C8I 121.4(9) . . ?
C5I N2I C6I 106.1(10) . . ?
C5I N2I C4I 128.1(10) . . ?
C6I N2I C4I 125.7(10) . . ?
N2I C6I C7I 108.6(12) . . ?
N2I C6I H6IA 125.7 . . ?
C7I C6I H6IA 125.7 . . ?
N1I C7I C6I 109.5(12) . . ?
N1I C7I H7IA 125.2 . . ?
C6I C7I H7IA 125.2 . . ?
N3I C8I C5I 113.2(11) . . ?
N3I C8I H8IA 123.4 . . ?
C5I C8I H8IA 123.4 . . ?
C20I C9I N3I 115.4(9) . . ?
C20I C9I C11I 110.2(8) . . ?
N3I C9I C11I 112.8(8) . . ?
C20I C9I H9IA 105.9 . . ?
N3I C9I H9IA 105.9 . . ?
C11I C9I H9IA 105.9 . . ?
C11I C10I C15I 121.4(12) . . ?
C11I C10I H10K 119.3 . . ?
C15I C10I H10K 119.3 . . ?
C10I C11I C12I 119.7(10) . . ?
C10I C11I C9I 121.8(10) . . ?
C12I C11I C9I 118.5(10) . . ?
C13I C12I C11I 119.5(12) . . ?
C13I C12I H12K 120.3 . . ?
C11I C12I H12K 120.3 . . ?
C12I C13I C14I 121.0(13) . . ?
C12I C13I H13K 119.5 . . ?
C14I C13I H13K 119.5 . . ?
C13I C14I C15I 119.8(12) . . ?
C13I C14I C19I 120.6(15) . . ?
C15I C14I C19I 119.2(12) . . ?
C16I C15I C14I 121.0(11) . . ?
C16I C15I C10I 120.1(13) . . ?
C14I C15I C10I 117.7(11) . . ?
C17I C16I C15I 117.9(13) . . ?
C17I C16I H16K 121.0 . . ?
C15I C16I H16K 121.0 . . ?
C16I C17I C18I 121.8(13) . . ?
C16I C17I H17K 119.1 . . ?
C18I C17I H17K 119.1 . . ?
C19I C18I C17I 120.2(14) . . ?
C19I C18I H18K 119.9 . . ?
C17I C18I H18K 119.9 . . ?
C18I C19I C14I 118.9(14) . . ?
C18I C19I H19K 120.6 . . ?
C14I C19I H19K 120.6 . . ?
C9I C20I H20V 109.5 . . ?
C9I C20I H20W 109.5 . . ?
H20V C20I H20W 109.5 . . ?
C9I C20I H20X 109.5 . . ?
H20V C20I H20X 109.5 . . ?
H20W C20I H20X 109.5 . . ?
C2J C1J C1I 111.9(11) . . ?
C2J C1J H1JA 109.2 . . ?
C1I C1J H1JA 109.2 . . ?
C2J C1J H1JB 109.2 . . ?
C1I C1J H1JB 109.2 . . ?
H1JA C1J H1JB 107.9 . . ?
C1J C2J C3J 112.6(10) . . ?
C1J C2J H2JA 109.1 . . ?
C3J C2J H2JA 109.1 . . ?
C1J C2J H2JB 109.1 . . ?
C3J C2J H2JB 109.1 . . ?
H2JA C2J H2JB 107.8 . . ?
C2J C3J C4J 113.3(10) . . ?
C2J C3J H3JA 108.9 . . ?
C4J C3J H3JA 108.9 . . ?
C2J C3J H3JB 108.9 . . ?
C4J C3J H3JB 108.9 . . ?
H3JA C3J H3JB 107.7 . . ?
N2J C4J C3J 110.9(9) . . ?
N2J C4J H4JA 109.5 . . ?
C3J C4J H4JA 109.5 . . ?
N2J C4J H4JB 109.5 . . ?
C3J C4J H4JB 109.5 . . ?
H4JA C4J H4JB 108.1 . . ?
C7J N1J C5J 104.6(11) . . ?
C7J N1J Ni4 145.2(10) . . ?
C5J N1J Ni4 109.9(8) . . ?
N2J C5J N1J 110.5(10) . . ?
N2J C5J C8J 127.6(10) . . ?
N1J C5J C8J 121.8(9) . . ?
C5J N2J C6J 106.9(11) . . ?
C5J N2J C4J 126.9(10) . . ?
C6J N2J C4J 126.0(10) . . ?
N2J C6J C7J 107.8(12) . . ?
N2J C6J H6JA 126.1 . . ?
C7J C6J H6JA 126.1 . . ?
N1J C7J C6J 110.1(12) . . ?
N1J C7J H7JA 125.0 . . ?
C6J C7J H7JA 125.0 . . ?
N3J C8J C5J 113.2(10) . . ?
N3J C8J H8JA 123.4 . . ?
C5J C8J H8JA 123.4 . . ?
C20J C9J N3J 116.0(9) . . ?
C20J C9J C11J 111.4(8) . . ?
N3J C9J C11J 110.1(8) . . ?
C20J C9J H9JA 106.2 . . ?
N3J C9J H9JA 106.2 . . ?
C11J C9J H9JA 106.2 . . ?
C11J C10J C15J 122.1(11) . . ?
C11J C10J H10L 119.0 . . ?
C15J C10J H10L 119.0 . . ?
C10J C11J C12J 119.7(10) . . ?
C10J C11J C9J 122.9(9) . . ?
C12J C11J C9J 117.4(9) . . ?
C13J C12J C11J 117.9(11) . . ?
C13J C12J H12L 121.0 . . ?
C11J C12J H12L 121.0 . . ?
C12J C13J C14J 121.5(13) . . ?
C12J C13J H13L 119.2 . . ?
C14J C13J H13L 119.2 . . ?
C15J C14J C13J 119.3(12) . . ?
C15J C14J C19J 118.5(12) . . ?
C13J C14J C19J 120.2(15) . . ?
C14J C15J C16J 120.5(11) . . ?
C14J C15J C10J 117.9(11) . . ?
C16J C15J C10J 121.3(13) . . ?
C17J C16J C15J 121.0(13) . . ?
C17J C16J H16L 119.5 . . ?
C15J C16J H16L 119.5 . . ?
C16J C17J C18J 117.8(13) . . ?
C16J C17J H17L 121.1 . . ?
C18J C17J H17L 121.1 . . ?
C19J C18J C17J 121.6(14) . . ?
C19J C18J H18L 119.2 . . ?
C17J C18J H18L 119.2 . . ?
C18J C19J C14J 119.6(14) . . ?
C18J C19J H19L 120.2 . . ?
C14J C19J H19L 120.2 . . ?
C9J C20J H20Y 109.5 . . ?
C9J C20J H20Z 109.5 . . ?
H20Y C20J H20Z 109.5 . . ?
C9J C20J H21A 109.5 . . ?
H20Y C20J H21A 109.5 . . ?
H20Z C20J H21A 109.5 . . ?
C2K C1K C1L 109.5(12) . . ?
C2K C1K H1KA 109.8 . . ?
C1L C1K H1KA 109.8 . . ?
C2K C1K H1KB 109.8 . . ?
C1L C1K H1KB 109.8 . . ?
H1KA C1K H1KB 108.2 . . ?
C1K C2K C3K 110.9(12) . . ?
C1K C2K H2KA 109.5 . . ?
C3K C2K H2KA 109.5 . . ?
C1K C2K H2KB 109.5 . . ?
C3K C2K H2KB 109.5 . . ?
H2KA C2K H2KB 108.1 . . ?
C4K C3K C2K 111.6(11) . . ?
C4K C3K H3KA 109.3 . . ?
C2K C3K H3KA 109.3 . . ?
C4K C3K H3KB 109.3 . . ?
C2K C3K H3KB 109.3 . . ?
H3KA C3K H3KB 108.0 . . ?
N2K C4K C3K 111.9(10) . . ?
N2K C4K H4KA 109.2 . . ?
C3K C4K H4KA 109.2 . . ?
N2K C4K H4KB 109.2 . . ?
C3K C4K H4KB 109.2 . . ?
H4KA C4K H4KB 107.9 . . ?
C7K N1K C5K 105.5(10) . . ?
C7K N1K Ni3 145.5(9) . . ?
C5K N1K Ni3 108.6(8) . . ?
N2K C5K C8K 127.5(10) . . ?
N2K C5K N1K 110.5(10) . . ?
C8K C5K N1K 121.9(9) . . ?
C5K N2K C6K 106.9(10) . . ?
C5K N2K C4K 126.1(10) . . ?
C6K N2K C4K 126.1(11) . . ?
N2K C6K C7K 109.5(12) . . ?
N2K C6K H6KA 125.3 . . ?
C7K C6K H6KA 125.3 . . ?
N1K C7K C6K 107.6(12) . . ?
N1K C7K H7KA 126.2 . . ?
C6K C7K H7KA 126.2 . . ?
N3K C8K C5K 114.2(10) . . ?
N3K C8K H8KA 122.9 . . ?
C5K C8K H8KA 122.9 . . ?
C20K C9K C11K 109.8(8) . . ?
C20K C9K N3K 118.2(10) . . ?
C11K C9K N3K 112.6(9) . . ?
C20K C9K H9KA 105.0 . . ?
C11K C9K H9KA 105.0 . . ?
N3K C9K H9KA 105.0 . . ?
C11K C10K C15K 120.5(15) . . ?
C11K C10K H10M 119.7 . . ?
C15K C10K H10M 119.7 . . ?
C10K C11K C12K 120.5(12) . . ?
C10K C11K C9K 123.3(11) . . ?
C12K C11K C9K 116.1(11) . . ?
C13K C12K C11K 118.8(15) . . ?
C13K C12K H12M 120.6 . . ?
C11K C12K H12M 120.6 . . ?
C12K C13K C14K 120.3(16) . . ?
C12K C13K H13M 119.8 . . ?
C14K C13K H13M 119.8 . . ?
C15K C14K C13K 120.4(15) . . ?
C15K C14K C19K 120.5(15) . . ?
C13K C14K C19K 118(2) . . ?
C14K C15K C16K 121.6(14) . . ?
C14K C15K C10K 117.6(15) . . ?
C16K C15K C10K 120.6(18) . . ?
C17K C16K C15K 117.9(15) . . ?
C17K C16K H16M 121.0 . . ?
C15K C16K H16M 121.0 . . ?
C16K C17K C18K 120.6(16) . . ?
C16K C17K H17M 119.7 . . ?
C18K C17K H17M 119.7 . . ?
C19K C18K C17K 122.2(16) . . ?
C19K C18K H18M 118.9 . . ?
C17K C18K H18M 118.9 . . ?
C18K C19K C14K 116.1(16) . . ?
C18K C19K H19M 122.0 . . ?
C14K C19K H19M 122.0 . . ?
C11P C10P C15P 117.8(16) . . ?
C11P C10P H10N 121.1 . . ?
C15P C10P H10N 121.1 . . ?
C10P C11P C12P 120.1(14) . . ?
C13P C12P C11P 121.8(16) . . ?
C13P C12P H12N 119.1 . . ?
C11P C12P H12N 119.1 . . ?
C12P C13P C14P 117.3(17) . . ?
C12P C13P H13N 121.4 . . ?
C14P C13P H13N 121.4 . . ?
C15P C14P C13P 120.2(16) . . ?
C15P C14P C19P 118.4(17) . . ?
C13P C14P C19P 120(2) . . ?
C14P C15P C10P 121.6(17) . . ?
C14P C15P C16P 120.5(17) . . ?
C10P C15P C16P 115(2) . . ?
C17P C16P C15P 118.1(17) . . ?
C17P C16P H16N 120.9 . . ?
C15P C16P H16N 120.9 . . ?
C16P C17P C18P 121.5(17) . . ?
C16P C17P H17N 119.2 . . ?
C18P C17P H17N 119.2 . . ?
C19P C18P C17P 118.7(17) . . ?
C19P C18P H18N 120.6 . . ?
C17P C18P H18N 120.6 . . ?
C18P C19P C14P 118.8(18) . . ?
C18P C19P H19N 120.6 . . ?
C14P C19P H19N 120.6 . . ?
C9K C20K H21X 109.5 . . ?
C9K C20K H21Y 109.5 . . ?
H21X C20K H21Y 109.5 . . ?
C9K C20K H21Z 109.5 . . ?
H21X C20K H21Z 109.5 . . ?
H21Y C20K H21Z 109.5 . . ?
C2L C1L C1K 108.8(12) . . ?
C2L C1L H1LA 109.9 . . ?
C1K C1L H1LA 109.9 . . ?
C2L C1L H1LB 109.9 . . ?
C1K C1L H1LB 109.9 . . ?
H1LA C1L H1LB 108.3 . . ?
C3L C2L C1L 111.9(13) . . ?
C3L C2L H2LA 109.2 . . ?
C1L C2L H2LA 109.2 . . ?
C3L C2L H2LB 109.2 . . ?
C1L C2L H2LB 109.2 . . ?
H2LA C2L H2LB 107.9 . . ?
C2L C3L C4L 112.3(11) . . ?
C2L C3L H3LA 109.1 . . ?
C4L C3L H3LA 109.1 . . ?
C2L C3L H3LB 109.1 . . ?
C4L C3L H3LB 109.1 . . ?
H3LA C3L H3LB 107.9 . . ?
N2L C4L C3L 111.3(10) . . ?
N2L C4L H4LA 109.4 . . ?
C3L C4L H4LA 109.4 . . ?
N2L C4L H4LB 109.4 . . ?
C3L C4L H4LB 109.4 . . ?
H4LA C4L H4LB 108.0 . . ?
C7L N1L C5L 104.6(10) . . ?
C7L N1L Ni4 145.7(10) . . ?
C5L N1L Ni4 109.7(8) . . ?
N2L C5L N1L 110.3(10) . . ?
N2L C5L C8L 128.9(10) . . ?
N1L C5L C8L 120.8(9) . . ?
C5L N2L C6L 106.9(10) . . ?
C5L N2L C4L 128.1(10) . . ?
C6L N2L C4L 124.5(10) . . ?
C7L C6L N2L 108.6(12) . . ?
C7L C6L H6LA 125.7 . . ?
N2L C6L H6LA 125.7 . . ?
C6L C7L N1L 109.3(12) . . ?
C6L C7L H7LA 125.3 . . ?
N1L C7L H7LA 125.3 . . ?
N3L C8L C5L 115.1(10) . . ?
N3L C8L H8LA 122.4 . . ?
C5L C8L H8LA 122.4 . . ?
C11L C9L C11O 8.4(9) . . ?
C11L C9L N3L 114.6(9) . . ?
C11O C9L N3L 115.0(10) . . ?
C11L C9L C20L 110.7(8) . . ?
C11O C9L C20L 116.1(8) . . ?
N3L C9L C20L 116.3(9) . . ?
C11L C9L H9LA 106.8 . . ?
C11O C9L H9LA 98.9 . . ?
N3L C9L H9LA 103.6 . . ?
C20L C9L H9LA 103.5 . . ?
C11L C10L C15L 119.4(16) . . ?
C11L C10L H10O 120.3 . . ?
C15L C10L H10O 120.3 . . ?
C10L C11L C12L 118.4(13) . . ?
C10L C11L C9L 124.8(12) . . ?
C12L C11L C9L 116.6(11) . . ?
C13L C12L C11L 122.4(16) . . ?
C13L C12L H12O 118.8 . . ?
C11L C12L H12O 118.8 . . ?
C12L C13L C14L 118.1(17) . . ?
C12L C13L H13O 121.0 . . ?
C14L C13L H13O 121.0 . . ?
C15L C14L C19L 122.1(16) . . ?
C15L C14L C13L 119.4(16) . . ?
C19L C14L C13L 116(2) . . ?
C14L C15L C16L 117.9(15) . . ?
C14L C15L C10L 120.7(16) . . ?
C16L C15L C10L 121(2) . . ?
C17L C16L C15L 119.1(17) . . ?
C17L C16L H16O 120.4 . . ?
C15L C16L H16O 120.4 . . ?
C16L C17L C18L 120.4(17) . . ?
C16L C17L H17O 119.8 . . ?
C18L C17L H17O 119.8 . . ?
C19L C18L C17L 118.6(16) . . ?
C19L C18L H18O 120.7 . . ?
C17L C18L H18O 120.7 . . ?
C18L C19L C14L 118.9(17) . . ?
C18L C19L H19O 120.6 . . ?
C14L C19L H19O 120.6 . . ?
C11O C10O C15O 118.3(15) . . ?
C11O C10O H10P 120.9 . . ?
C15O C10O H10P 120.9 . . ?
C10O C11O C12O 120.1(14) . . ?
C10O C11O C9L 123.1(12) . . ?
C12O C11O C9L 116.7(11) . . ?
C13O C12O C11O 121.8(15) . . ?
C13O C12O H12P 119.1 . . ?
C11O C12O H12P 119.1 . . ?
C12O C13O C14O 118.5(16) . . ?
C12O C13O H13P 120.7 . . ?
C14O C13O H13P 120.7 . . ?
C15O C14O C19O 120.5(15) . . ?
C15O C14O C13O 119.3(15) . . ?
C19O C14O C13O 120.2(19) . . ?
C16O C15O C14O 117.9(14) . . ?
C16O C15O C10O 120.5(19) . . ?
C14O C15O C10O 121.5(15) . . ?
C17O C16O C15O 122.2(16) . . ?
C17O C16O H16P 118.9 . . ?
C15O C16O H16P 118.9 . . ?
C16O C17O C18O 118.2(16) . . ?
C16O C17O H17P 120.9 . . ?
C18O C17O H17P 120.9 . . ?
C19O C18O C17O 119.8(16) . . ?
C19O C18O H18P 120.1 . . ?
C17O C18O H18P 120.1 . . ?
C18O C19O C14O 120.1(16) . . ?
C18O C19O H19P 119.9 . . ?
C14O C19O H19P 119.9 . . ?
C9L C20L H21B 109.5 . . ?
C9L C20L H21C 109.5 . . ?
H21B C20L H21C 109.5 . . ?
C9L C20L H21D 109.5 . . ?
H21B C20L H21D 109.5 . . ?
H21C C20L H21D 109.5 . . ?
C8A N3A C9A 116.7(10) . . ?
C8A N3A Ni1 116.9(8) . . ?
C9A N3A Ni1 126.4(8) . . ?
C8B N3B C9B 118.9(10) . . ?
C8B N3B Ni2 118.2(8) . . ?
C9B N3B Ni2 122.2(8) . . ?
C8C N3C C9C 116.9(11) . . ?
C8C N3C Ni1 112.8(9) . . ?
C9C N3C Ni1 129.9(9) . . ?
C8D N3D C9D 117.2(11) . . ?
C8D N3D Ni3 116.1(8) . . ?
C9D N3D Ni3 126.2(8) . . ?
C8E N3E C9E 119.8(10) . . ?
C8E N3E Ni1 113.3(8) . . ?
C9E N3E Ni1 125.1(7) . . ?
C8F N3F C9F 117.2(10) . . ?
C8F N3F Ni4 113.9(8) . . ?
C9F N3F Ni4 128.8(8) . . ?
C8G N3G C9G 115.8(10) . . ?
C8G N3G Ni2 115.4(8) . . ?
C9G N3G Ni2 128.5(8) . . ?
C8H N3H C9H 119.9(10) . . ?
C8H N3H Ni3 115.3(8) . . ?
C9H N3H Ni3 124.8(8) . . ?
C8I N3I C9I 115.9(11) . . ?
C8I N3I Ni2 115.8(9) . . ?
C9I N3I Ni2 127.4(8) . . ?
C8J N3J C9J 115.0(10) . . ?
C8J N3J Ni4 114.4(8) . . ?
C9J N3J Ni4 130.5(8) . . ?
C8K N3K C9K 116.9(10) . . ?
C8K N3K Ni3 115.3(8) . . ?
C9K N3K Ni3 127.7(8) . . ?
C8L N3L C9L 116.5(9) . . ?
C8L N3L Ni4 114.8(8) . . ?
C9L N3L Ni4 127.8(8) . . ?
N1C Ni1 N1A 93.5(6) . . ?
N1C Ni1 N1E 94.8(5) . . ?
N1A Ni1 N1E 94.3(5) . . ?
N1C Ni1 N3A 90.1(6) . . ?
N1A Ni1 N3A 79.0(5) . . ?
N1E Ni1 N3A 171.9(5) . . ?
N1C Ni1 N3C 80.3(5) . . ?
N1A Ni1 N3C 172.6(5) . . ?
N1E Ni1 N3C 90.3(5) . . ?
N3A Ni1 N3C 96.8(5) . . ?
N1C Ni1 N3E 171.7(5) . . ?
N1A Ni1 N3E 92.1(5) . . ?
N1E Ni1 N3E 78.6(4) . . ?
N3A Ni1 N3E 97.0(5) . . ?
N3C Ni1 N3E 94.5(5) . . ?
N1G Ni2 N1I 92.3(5) . . ?
N1G Ni2 N3I 95.2(6) . . ?
N1I Ni2 N3I 80.6(5) . . ?
N1G Ni2 N1B 90.4(5) . . ?
N1I Ni2 N1B 91.9(5) . . ?
N3I Ni2 N1B 170.7(5) . . ?
N1G Ni2 N3G 81.4(5) . . ?
N1I Ni2 N3G 173.0(5) . . ?
N3I Ni2 N3G 96.8(5) . . ?
N1B Ni2 N3G 91.2(5) . . ?
N1G Ni2 N3B 168.6(6) . . ?
N1I Ni2 N3B 86.3(5) . . ?
N3I Ni2 N3B 95.7(5) . . ?
N1B Ni2 N3B 78.4(5) . . ?
N3G Ni2 N3B 100.5(4) . . ?
N1D Ni3 N1H 89.8(5) . . ?
N1D Ni3 N1K 93.8(5) . . ?
N1H Ni3 N1K 90.2(6) . . ?
N1D Ni3 N3H 169.0(5) . . ?
N1H Ni3 N3H 80.7(5) . . ?
N1K Ni3 N3H 91.8(5) . . ?
N1D Ni3 N3K 92.0(5) . . ?
N1H Ni3 N3K 170.1(6) . . ?
N1K Ni3 N3K 79.9(5) . . ?
N3H Ni3 N3K 98.3(5) . . ?
N1D Ni3 N3D 78.6(5) . . ?
N1H Ni3 N3D 92.1(6) . . ?
N1K Ni3 N3D 172.0(5) . . ?
N3H Ni3 N3D 96.1(5) . . ?
N3K Ni3 N3D 97.8(5) . . ?
N1F Ni4 N1J 91.5(5) . . ?
N1F Ni4 N1L 94.0(5) . . ?
N1J Ni4 N1L 91.3(5) . . ?
N1F Ni4 N3J 92.0(5) . . ?
N1J Ni4 N3J 80.4(5) . . ?
N1L Ni4 N3J 169.9(5) . . ?
N1F Ni4 N3L 171.6(5) . . ?
N1J Ni4 N3L 93.9(5) . . ?
N1L Ni4 N3L 79.4(5) . . ?
N3J Ni4 N3L 95.3(5) . . ?
N1F Ni4 N3F 80.4(4) . . ?
N1J Ni4 N3F 171.3(5) . . ?
N1L Ni4 N3F 92.1(5) . . ?
N3J Ni4 N3F 96.9(5) . . ?
N3L Ni4 N3F 94.6(4) . . ?
O1 S1 O2 109.7(8) . . ?
O1 S1 O3 122.5(8) . . ?
O2 S1 O3 112.4(8) . . ?
O1 S1 C21 105.6(12) . . ?
O2 S1 C21 105.8(11) . . ?
O3 S1 C21 98.8(12) . . ?
F1 C21 F2 100.1(19) . . ?
F1 C21 F3 96.8(18) . . ?
F2 C21 F3 112.7(19) . . ?
F1 C21 S1 120.1(19) . . ?
F2 C21 S1 112.7(18) . . ?
F3 C21 S1 113.1(18) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.114 1.019 2958 513 ' '
2 0.734 0.469 0.585 9 2 ' '
3 0.816 0.660 0.603 26 7 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        19.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.066
