# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1830340'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H192 N36 Ni4, 5(B F4)'
_chemical_formula_sum            'C204 H192 B5 F20 N36 Ni4'
_chemical_formula_weight         3816.83
_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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I222 '
_symmetry_space_group_name_Hall  'I22 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'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'

_cell_length_a                   19.7257(11)
_cell_length_b                   25.1015(19)
_cell_length_c                   25.7068(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12728.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5597
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      23.79

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3970
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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            20080
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         23.81
_reflns_number_total             9346
_reflns_number_gt                4346
_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)+(0.0966P)²+6.5460P] 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   0.08(3)
_refine_ls_number_reflns         9346
_refine_ls_number_parameters     565
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2445
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.124
_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
B1A B 0.5000 1.0000 0.0000 0.045(5) Uani 1 4 d SD . .
B1B B 0.6079(7) 0.7706(6) 0.8550(5) 0.202(10) Uiso 1 1 d DU . .
F1B F 0.6440(4) 0.7543(4) 0.8071(3) 0.147(3) Uiso 1 1 d DU . .
F2B F 0.5492(5) 0.7452(4) 0.8585(4) 0.190(4) Uiso 1 1 d DU . .
F3B F 0.6513(6) 0.7566(5) 0.8968(4) 0.223(5) Uiso 1 1 d DU . .
F4B F 0.5940(6) 0.8262(5) 0.8545(4) 0.223(5) Uiso 1 1 d DU . .
C1A C 0.4629(4) 0.7408(5) 1.0075(4) 0.075(3) Uani 1 1 d . . .
H1A1 H 0.4408 0.7093 0.9917 0.090 Uiso 1 1 calc R . .
H1A2 H 0.4593 0.7372 1.0457 0.090 Uiso 1 1 calc R . .
C2A C 0.4020(5) 0.7998(5) 0.9431(4) 0.067(2) Uani 1 1 d U . .
C3A C 0.4184(5) 0.8298(5) 1.0216(4) 0.062(2) Uani 1 1 d U . .
H3A H 0.4312 0.8329 1.0571 0.074 Uiso 1 1 calc R . .
C4A C 0.3873(4) 0.8696(5) 0.9932(3) 0.068(2) Uani 1 1 d U . .
H4A H 0.3780 0.9045 1.0058 0.081 Uiso 1 1 calc R . .
C5A C 0.3966(4) 0.7657(4) 0.8981(4) 0.070(3) Uani 1 1 d . . .
H5A H 0.4140 0.7304 0.8965 0.084 Uiso 1 1 calc R . .
C6A C 0.3565(5) 0.7639(4) 0.8061(3) 0.055(2) Uani 1 1 d . . .
H6A H 0.3087 0.7689 0.7942 0.066 Uiso 1 1 calc R . .
C7A C 0.4025(5) 0.7864(4) 0.7674(4) 0.064(3) Uani 1 1 d . . .
C8A C 0.4645(5) 0.8042(4) 0.7797(4) 0.056(3) Uani 1 1 d . . .
H8A H 0.4780 0.8019 0.8151 0.067 Uiso 1 1 calc R . .
C9A C 0.5092(5) 0.8252(4) 0.7456(4) 0.067(3) Uani 1 1 d . . .
H9A H 0.5523 0.8361 0.7581 0.081 Uiso 1 1 calc R . .
C10A C 0.4952(6) 0.8313(5) 0.6945(5) 0.095(4) Uani 1 1 d . . .
H10A H 0.5283 0.8445 0.6709 0.114 Uiso 1 1 calc R . .
C11A C 0.4244(6) 0.8164(5) 0.6763(5) 0.095(4) Uani 1 1 d . . .
C12A C 0.3812(6) 0.7900(5) 0.7124(4) 0.073(3) Uani 1 1 d . . .
C13A C 0.3179(5) 0.7708(5) 0.6962(4) 0.082(4) Uani 1 1 d . . .
H13A H 0.2886 0.7541 0.7206 0.098 Uiso 1 1 calc R . .
C14A C 0.2972(6) 0.7760(5) 0.6430(4) 0.084(4) Uani 1 1 d . . .
H14A H 0.2534 0.7656 0.6316 0.100 Uiso 1 1 calc R . .
C15A C 0.3446(8) 0.7971(7) 0.6093(4) 0.130(6) Uani 1 1 d . . .
H15A H 0.3327 0.7987 0.5735 0.156 Uiso 1 1 calc R . .
C16A C 0.4056(6) 0.8155(5) 0.6225(5) 0.091(4) Uani 1 1 d . . .
H16A H 0.4361 0.8279 0.5966 0.109 Uiso 1 1 calc R . .
C17A C 0.3723(5) 0.7007(4) 0.8108(3) 0.061(3) Uani 1 1 d . . .
H17A H 0.3601 0.6830 0.7781 0.092 Uiso 1 1 calc R . .
H17B H 0.3457 0.6855 0.8393 0.092 Uiso 1 1 calc R . .
H17C H 0.4207 0.6954 0.8177 0.092 Uiso 1 1 calc R . .
C1B C 0.1577(5) 1.0051(5) 0.9712(4) 0.116(6) Uani 1 1 d . . .
H1B1 H 0.1202 0.9849 0.9548 0.139 Uiso 1 1 calc R . .
H1B2 H 0.1500 1.0435 0.9646 0.139 Uiso 1 1 calc R . .
C2B C 0.2412(6) 0.9395(5) 0.9279(4) 0.081(3) Uani 1 1 d U . .
C3B C 0.2757(6) 1.0231(5) 0.9381(5) 0.086(4) Uani 1 1 d . . .
H3B H 0.2776 1.0601 0.9459 0.104 Uiso 1 1 calc R . .
C4B C 0.3247(5) 0.9922(5) 0.9150(3) 0.069(3) Uani 1 1 d . . .
H4B H 0.3684 1.0048 0.9053 0.083 Uiso 1 1 calc R . .
C5B C 0.1988(5) 0.8948(5) 0.9218(4) 0.082(4) Uani 1 1 d . . .
H5B H 0.1532 0.8940 0.9335 0.098 Uiso 1 1 calc R . .
C6B C 0.1890(4) 0.8032(5) 0.8911(4) 0.075(3) Uani 1 1 d . . .
H6B H 0.1896 0.7945 0.8532 0.091 Uiso 1 1 calc R . .
C7B C 0.2198(5) 0.7584(5) 0.9179(4) 0.073(3) Uani 1 1 d . . .
C8B C 0.2486(6) 0.7665(7) 0.9667(5) 0.089(4) Uani 1 1 d . . .
H8B H 0.2487 0.8010 0.9818 0.107 Uiso 1 1 calc R . .
C9B C 0.2765(6) 0.7247(8) 0.9928(5) 0.104(5) Uani 1 1 d . . .
H9B H 0.2915 0.7308 1.0274 0.125 Uiso 1 1 calc R . .
C10B C 0.2852(6) 0.6704(7) 0.9712(5) 0.103(5) Uani 1 1 d . . .
H10B H 0.3127 0.6443 0.9876 0.124 Uiso 1 1 calc R . .
C11B C 0.2506(6) 0.6604(6) 0.9255(5) 0.086(4) Uani 1 1 d . . .
C12B C 0.2188(5) 0.7042(5) 0.8947(5) 0.080(3) Uani 1 1 d . . .
C13B C 0.1886(5) 0.6942(4) 0.8455(4) 0.067(3) Uani 1 1 d . . .
H13B H 0.1687 0.7225 0.8263 0.081 Uiso 1 1 calc R . .
C14B C 0.1884(6) 0.6446(7) 0.8264(5) 0.090(4) Uani 1 1 d . . .
H14B H 0.1652 0.6379 0.7947 0.109 Uiso 1 1 calc R . .
C15B C 0.2182(7) 0.6057(7) 0.8495(6) 0.109(5) Uani 1 1 d . . .
H15B H 0.2197 0.5722 0.8322 0.131 Uiso 1 1 calc R . .
C16B C 0.2505(6) 0.6099(5) 0.9012(5) 0.090(4) Uani 1 1 d . . .
H16B H 0.2705 0.5798 0.9176 0.108 Uiso 1 1 calc R . .
C17B C 0.1163(6) 0.8052(5) 0.9071(5) 0.114(5) Uani 1 1 d . . .
H17D H 0.0932 0.7730 0.8950 0.171 Uiso 1 1 calc R . .
H17E H 0.0947 0.8366 0.8916 0.171 Uiso 1 1 calc R . .
H17F H 0.1133 0.8074 0.9451 0.171 Uiso 1 1 calc R . .
C1C C 0.4830(9) 1.0251(8) 0.7455(6) 0.047(5) Uiso 0.50 1 d PDU . .
H1CA H 0.5047 1.0406 0.7157 0.056 Uiso 0.50 1 d PR . .
H1CB H 0.4353 1.0319 0.7426 0.056 Uiso 0.50 1 d PR . .
N1C N 0.5714(9) 1.0904(8) 0.8503(5) 0.057(7) Uiso 0.50 1 d PDU . .
C2C C 0.5669(8) 1.0716(6) 0.8025(6) 0.052(6) Uiso 0.50 1 d PDU . .
N2C N 0.5079(8) 1.0526(7) 0.7927(5) 0.044(5) Uiso 0.50 1 d PDU . .
C3C C 0.4669(11) 1.0587(10) 0.8359(6) 0.058(7) Uiso 0.50 1 d PDU . .
H3CA H 0.4199 1.0497 0.8398 0.069 Uiso 0.50 1 d PR . .
C4C C 0.5105(10) 1.0814(10) 0.8703(6) 0.048(7) Uiso 0.50 1 d PDU . .
H4CA H 0.4993 1.0892 0.9059 0.057 Uiso 0.50 1 d PR . .
C5C C 0.6245(10) 1.0770(9) 0.7676(7) 0.061(7) Uiso 0.50 1 d PDU . .
H5CA H 0.6265 1.0648 0.7322 0.074 Uiso 0.50 1 d PR . .
N3C N 0.6782(7) 1.0984(7) 0.7895(6) 0.041(4) Uiso 0.50 1 d PDU . .
C6C C 0.7434(7) 1.1087(7) 0.7581(6) 0.074(6) Uiso 0.50 1 d PDU . .
H6CA H 0.7529 1.1462 0.7583 0.089 Uiso 0.50 1 d PR . .
C7C C 0.8040(7) 1.0802(6) 0.7810(4) 0.080(6) Uiso 0.50 1 d PDU . .
C8C C 0.7984(8) 1.0314(6) 0.8010(5) 0.068(6) Uiso 0.50 1 d PDU . .
H8CA H 0.7544 1.0150 0.8008 0.081 Uiso 0.50 1 d PR . .
C9C C 0.8469(9) 1.0057(6) 0.8200(6) 0.078(7) Uiso 0.50 1 d PDU . .
H9CA H 0.8406 0.9705 0.8337 0.093 Uiso 0.50 1 d PR . .
C10C C 0.9078(8) 1.0288(7) 0.8204(6) 0.077(6) Uiso 0.50 1 d PDU . .
H10C H 0.9453 1.0092 0.8347 0.093 Uiso 0.50 1 d PR . .
C11C C 0.9204(9) 1.0807(7) 0.8022(6) 0.135(9) Uiso 0.50 1 d PDU . .
C12C C 0.8673(7) 1.1073(7) 0.7813(6) 0.115(8) Uiso 0.50 1 d PDU . .
C13C C 0.8842(10) 1.1585(7) 0.7614(6) 0.089(7) Uiso 0.50 1 d PDU . .
H13C H 0.8483 1.1790 0.7462 0.106 Uiso 0.50 1 d PR . .
C14C C 0.9456(11) 1.1798(8) 0.7625(8) 0.118(9) Uiso 0.50 1 d PDU . .
H14C H 0.9538 1.2143 0.7477 0.142 Uiso 0.50 1 d PR . .
C15C C 0.9942(10) 1.1546(9) 0.7828(8) 0.120(9) Uiso 0.50 1 d PDU . .
H15C H 1.0384 1.1705 0.7849 0.143 Uiso 0.50 1 d PR . .
C16C C 0.9848(10) 1.1060(10) 0.8018(8) 0.169(11) Uiso 0.50 1 d PDU . .
H16C H 1.0226 1.0869 0.8160 0.203 Uiso 0.50 1 d PR . .
C17C C 0.7320(10) 1.0902(9) 0.6988(6) 0.067(6) Uiso 0.50 1 d PDU . .
H17G H 0.7727 1.0971 0.6795 0.101 Uiso 0.50 1 d PR . .
H17H H 0.7221 1.0528 0.6978 0.101 Uiso 0.50 1 d PR . .
H17I H 0.6951 1.1097 0.6837 0.101 Uiso 0.50 1 d PR . .
C1X C 0.4906(10) 0.9673(9) 0.7438(6) 0.068(7) Uiso 0.50 1 d PDU . .
H1XA H 0.5379 0.9604 0.7380 0.082 Uiso 0.50 1 d PR . .
H1XB H 0.4660 0.9527 0.7149 0.082 Uiso 0.50 1 d PR . .
N1X N 0.4156(8) 0.8985(7) 0.8537(5) 0.044(6) Uiso 0.50 1 d PDU . .
C2X C 0.4146(7) 0.9189(6) 0.8060(5) 0.036(5) Uiso 0.50 1 d PDU . .
N2X N 0.4703(8) 0.9374(7) 0.7916(5) 0.046(5) Uiso 0.50 1 d PDU . .
C3X C 0.5165(11) 0.9322(11) 0.8334(7) 0.072(9) Uiso 0.50 1 d PDU . .
H3XA H 0.5634 0.9424 0.8348 0.086 Uiso 0.50 1 d PR . .
C4X C 0.4774(10) 0.9099(11) 0.8710(7) 0.066(9) Uiso 0.50 1 d PDU . .
H4XA H 0.4924 0.9030 0.9059 0.079 Uiso 0.50 1 d PR . .
C5X C 0.3513(9) 0.9144(7) 0.7765(6) 0.030(4) Uiso 0.50 1 d PDU . .
H5XA H 0.3442 0.9280 0.7420 0.036 Uiso 0.50 1 d PR . .
N3X N 0.3018(7) 0.8891(6) 0.8033(5) 0.044(4) Uiso 0.50 1 d PDU . .
C6X C 0.2348(7) 0.8853(7) 0.7704(5) 0.072(6) Uiso 0.50 1 d PDU . .
H6XA H 0.2216 0.8485 0.7701 0.086 Uiso 0.50 1 d PR . .
C7X C 0.1791(7) 0.9151(6) 0.7984(4) 0.066(5) Uiso 0.50 1 d PDU . .
C8X C 0.1902(8) 0.9636(6) 0.8187(5) 0.070(6) Uiso 0.50 1 d PDU . .
H8XA H 0.2342 0.9795 0.8155 0.084 Uiso 0.50 1 d PR . .
C9X C 0.1431(9) 0.9888(7) 0.8420(7) 0.083(7) Uiso 0.50 1 d PDU . .
H9XA H 0.1515 1.0233 0.8567 0.099 Uiso 0.50 1 d PR . .
C10X C 0.0822(9) 0.9655(7) 0.8460(7) 0.106(8) Uiso 0.50 1 d PDU . .
H10D H 0.0467 0.9847 0.8633 0.127 Uiso 0.50 1 d PR . .
C11X C 0.0667(8) 0.9151(6) 0.8274(6) 0.085(6) Uiso 0.50 1 d PDU . .
C12X C 0.1161(6) 0.8890(6) 0.8024(5) 0.075(6) Uiso 0.50 1 d PDU . .
C13X C 0.1007(10) 0.8386(7) 0.7816(6) 0.093(7) Uiso 0.50 1 d PDU . .
H13D H 0.1354 0.8198 0.7630 0.112 Uiso 0.50 1 d PR . .
C14X C 0.0394(10) 0.8169(7) 0.7864(7) 0.110(8) Uiso 0.50 1 d PDU . .
H14D H 0.0303 0.7822 0.7723 0.133 Uiso 0.50 1 d PR . .
C15X C -0.0064(9) 0.8418(8) 0.8090(7) 0.091(7) Uiso 0.50 1 d PDU . .
H15D H -0.0506 0.8260 0.8110 0.109 Uiso 0.50 1 d PR . .
C16X C 0.0024(9) 0.8891(8) 0.8307(7) 0.114(8) Uiso 0.50 1 d PDU . .
H16D H -0.0340 0.9063 0.8491 0.136 Uiso 0.50 1 d PR . .
C17X C 0.2442(10) 0.9001(10) 0.7127(6) 0.077(7) Uiso 0.50 1 d PDU . .
H17J H 0.2018 0.8963 0.6948 0.115 Uiso 0.50 1 d PR . .
H17K H 0.2587 0.9366 0.7112 0.115 Uiso 0.50 1 d PR . .
H17L H 0.2776 0.8778 0.6965 0.115 Uiso 0.50 1 d PR . .
F1A F 0.4588(3) 0.9684(3) 0.0306(2) 0.0889(19) Uani 1 1 d D . .
N1A N 0.3709(3) 0.8508(3) 0.9417(2) 0.0521(18) Uani 1 1 d U . .
N2A N 0.4282(4) 0.7860(4) 0.9921(3) 0.0613(19) Uani 1 1 d U . .
N3A N 0.3649(4) 0.7894(3) 0.8596(3) 0.063(2) Uani 1 1 d . . .
N1B N 0.3022(4) 0.9401(4) 0.9076(3) 0.061(2) Uani 1 1 d U . .
N2B N 0.2237(5) 0.9886(4) 0.9473(4) 0.100(4) Uani 1 1 d . . .
N3B N 0.2295(4) 0.8529(4) 0.8976(3) 0.080(3) Uani 1 1 d . . .
Ni1 Ni 0.33150(6) 0.87087(5) 0.87542(5) 0.0651(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1A F1A 1.381(6) 2_675 ?
B1A F1A 1.381(6) 4_575 ?
B1A F1A 1.381(6) 3_655 ?
B1A F1A 1.381(6) . ?
B1B F2B 1.324(13) . ?
B1B F3B 1.420(13) . ?
B1B F4B 1.421(13) . ?
B1B F1B 1.481(13) . ?
C1A N2A 1.383(13) . ?
C1A C1A 1.512(18) 3_657 ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A N2A 1.405(12) . ?
C2A N1A 1.421(13) . ?
C2A C5A 1.444(14) . ?
C3A N2A 1.351(12) . ?
C3A C4A 1.382(14) . ?
C3A H3A 0.9500 . ?
C4A N1A 1.441(10) . ?
C4A H4A 0.9500 . ?
C5A N3A 1.314(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.461(13) . ?
C6A N3A 1.524(10) . ?
C6A C17A 1.621(13) . ?
C6A H6A 1.0000 . ?
C7A C8A 1.339(12) . ?
C7A C12A 1.478(13) . ?
C8A C9A 1.349(13) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.353(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.519(17) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.425(15) . ?
C11A C16A 1.431(15) . ?
C12A C13A 1.401(13) . ?
C13A C14A 1.432(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.381(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.332(16) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C1B N2B 1.497(13) . ?
C1B C1B 1.50(2) 4_577 ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B N1B 1.310(12) . ?
C2B N2B 1.376(13) . ?
C2B C5B 1.407(15) . ?
C3B N2B 1.364(14) . ?
C3B C4B 1.374(13) . ?
C3B H3B 0.9500 . ?
C4B N1B 1.396(13) . ?
C4B H4B 0.9500 . ?
C5B N3B 1.365(12) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.453(15) . ?
C6B N3B 1.489(13) . ?
C6B C17B 1.491(15) . ?
C6B H6B 1.0000 . ?
C7B C8B 1.391(14) . ?
C7B C12B 1.484(14) . ?
C8B C9B 1.361(19) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.48(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.382(15) . ?
C10B H10B 0.9500 . ?
C11B C16B 1.414(16) . ?
C11B C12B 1.493(17) . ?
C12B C13B 1.420(13) . ?
C13B C14B 1.339(16) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.286(18) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.479(17) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C1C C1X 0.56(2) 2_675 ?
C1C C1C 1.43(4) 2_675 ?
C1C C1X 1.46(2) . ?
C1C N2C 1.480(15) . ?
C1C N2X 1.77(2) 2_675 ?
C1C H1CA 0.9601 . ?
C1C H1CB 0.9600 . ?
N1C N1X 0.39(2) 2_675 ?
N1C C4X 1.10(2) 2_675 ?
N1C C2X 1.193(19) 2_675 ?
N1C C2C 1.317(15) . ?
N1C C4C 1.325(17) . ?
N1C N2X 1.85(2) 2_675 ?
N1C C3X 1.87(3) 2_675 ?
N1C Ni1 2.244(18) 2_675 ?
C2C C2X 0.445(15) 2_675 ?
C2C N2X 0.82(2) 2_675 ?
C2C N2C 1.284(19) . ?
C2C C5C 1.454(17) . ?
C2C N1X 1.55(2) 2_675 ?
C2C C5X 1.78(2) 2_675 ?
C2C C3X 1.83(3) 2_675 ?
C2C C4X 2.02(3) 2_675 ?
N2C N2X 0.499(15) 2_675 ?
N2C C3X 1.21(2) 2_675 ?
N2C C1X 1.35(2) 2_675 ?
N2C C3C 1.383(16) . ?
N2C C2X 1.72(2) 2_675 ?
C3C C3X 0.40(3) 2_675 ?
C3C C4C 1.359(18) . ?
C3C C4X 1.62(3) 2_675 ?
C3C N2X 1.69(2) 2_675 ?
C3C H3CA 0.9599 . ?
C4C C4X 0.32(3) 2_675 ?
C4C C3X 1.14(3) 2_675 ?
C4C N1X 1.60(3) 2_675 ?
C4C H4CA 0.9600 . ?
C5C C5X 0.571(15) 2_675 ?
C5C C2X 1.26(2) 2_675 ?
C5C N3C 1.31(2) . ?
C5C N3X 1.92(2) 2_675 ?
C5C H5CA 0.9598 . ?
N3C N3X 0.616(15) 2_675 ?
N3C C5X 0.74(2) 2_675 ?
N3C C6C 1.540(15) . ?
N3C C6X 1.83(2) 2_675 ?
N3C C2X 1.93(2) 2_675 ?
N3C Ni1 2.347(15) 2_675 ?
C6C C6X 0.555(18) 2_675 ?
C6C C17X 1.211(19) 2_675 ?
C6C N3X 1.465(18) 2_675 ?
C6C C7C 1.513(14) . ?
C6C C17C 1.608(15) . ?
C6C C7X 1.942(19) 2_675 ?
C6C C5X 2.01(2) 2_675 ?
C6C H6CA 0.9598 . ?
C7C C7X 0.571(15) 2_675 ?
C7C C6X 1.19(2) 2_675 ?
C7C C8C 1.333(14) . ?
C7C C12C 1.422(14) . ?
C7C C8X 1.47(2) 2_675 ?
C7C C12X 1.838(19) 2_675 ?
C8C C8X 0.523(19) 2_675 ?
C8C C9C 1.253(16) . ?
C8C C7X 1.42(2) 2_675 ?
C8C C9X 1.64(3) 2_675 ?
C8C H8CA 0.9600 . ?
C9C C9X 0.62(2) 2_675 ?
C9C C8X 1.06(2) 2_675 ?
C9C C10C 1.333(14) . ?
C9C C10X 1.71(3) 2_675 ?
C9C H9CA 0.9599 . ?
C10C C10X 0.70(2) 2_675 ?
C10C C9X 1.23(2) 2_675 ?
C10C C11C 1.406(14) . ?
C10C C11X 1.51(2) 2_675 ?
C10C C8X 1.94(2) 2_675 ?
C10C H10C 0.9601 . ?
C11C C11X 0.71(2) 2_675 ?
C11C C12X 1.05(3) 2_675 ?
C11C C12C 1.35(2) . ?
C11C C16C 1.422(15) . ?
C11C C10X 1.62(3) 2_675 ?
C11C C16X 1.85(2) 2_675 ?
C11C C7X 1.97(2) 2_675 ?
C12C C12X 0.640(18) 2_675 ?
C12C C7X 1.16(2) 2_675 ?
C12C C13C 1.423(14) . ?
C12C C13X 1.50(2) 2_675 ?
C12C C11X 1.85(3) 2_675 ?
C13C C13X 0.60(2) 2_675 ?
C13C C14C 1.324(15) . ?
C13C C12X 1.59(3) 2_675 ?
C13C C14X 1.75(3) 2_675 ?
C13C H13C 0.9599 . ?
C14C C14X 0.69(3) 2_675 ?
C14C C13X 1.14(3) 2_675 ?
C14C C15C 1.262(18) . ?
C14C C15X 1.78(3) 2_675 ?
C14C H14C 0.9599 . ?
C15C C15X 0.72(3) 2_675 ?
C15C C14X 0.98(3) 2_675 ?
C15C C16C 1.325(16) . ?
C15C C16X 1.65(3) 2_675 ?
C15C C13X 1.88(3) 2_675 ?
C15C H15C 0.9600 . ?
C16C C16X 0.80(2) 2_675 ?
C16C C11X 1.32(3) 2_675 ?
C16C C15X 1.39(3) 2_675 ?
C16C C12X 1.99(2) 2_675 ?
C16C C14X 2.03(3) 2_675 ?
C16C H16C 0.9600 . ?
C17C C17X 0.64(2) 2_675 ?
C17C H17G 0.9601 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9601 . ?
C1X C1C 0.56(2) 2_675 ?
C1X N2C 1.35(2) 2_675 ?
C1X N2X 1.493(15) . ?
C1X C1X 1.69(4) 2_675 ?
C1X H1XA 0.9600 . ?
C1X H1XB 0.9601 . ?
N1X N1C 0.39(2) 2_675 ?
N1X C4X 1.330(17) . ?
N1X C2X 1.329(14) . ?
N1X C2C 1.55(2) 2_675 ?
N1X C4C 1.60(3) 2_675 ?
N1X Ni1 1.882(17) . ?
C2X C2C 0.445(15) 2_675 ?
C2X N1C 1.193(19) 2_675 ?
C2X N2X 1.250(19) . ?
C2X C5C 1.26(2) 2_675 ?
C2X C5X 1.465(17) . ?
C2X N2C 1.72(2) 2_675 ?
C2X N3C 1.93(2) 2_675 ?
N2X N2C 0.499(15) 2_675 ?
N2X C2C 0.82(2) 2_675 ?
N2X C3X 1.415(17) . ?
N2X C3C 1.69(2) 2_675 ?
N2X C1C 1.77(2) 2_675 ?
N2X N1C 1.85(2) 2_675 ?
C3X C3C 0.40(3) 2_675 ?
C3X C4C 1.14(3) 2_675 ?
C3X N2C 1.21(2) 2_675 ?
C3X C4X 1.358(19) . ?
C3X C2C 1.83(3) 2_675 ?
C3X N1C 1.87(3) 2_675 ?
C3X H3XA 0.9601 . ?
C4X C4C 0.32(3) 2_675 ?
C4X N1C 1.10(2) 2_675 ?
C4X C3C 1.62(3) 2_675 ?
C4X C2C 2.02(3) 2_675 ?
C4X H4XA 0.9599 . ?
C5X C5C 0.571(15) 2_675 ?
C5X N3C 0.744(19) 2_675 ?
C5X N3X 1.35(2) . ?
C5X C2C 1.78(2) 2_675 ?
C5X C6C 2.01(2) 2_675 ?
C5X H5XA 0.9599 . ?
N3X N3C 0.616(15) 2_675 ?
N3X C6C 1.465(18) 2_675 ?
N3X C6X 1.571(14) . ?
N3X C5C 1.92(2) 2_675 ?
N3X Ni1 1.998(12) . ?
C6X C6C 0.555(18) 2_675 ?
C6X C7C 1.19(2) 2_675 ?
C6X C7X 1.511(14) . ?
C6X C17X 1.540(15) . ?
C6X N3C 1.83(2) 2_675 ?
C6X H6XA 0.9601 . ?
C7X C7C 0.571(15) 2_675 ?
C7X C12C 1.160(19) 2_675 ?
C7X C8X 1.342(14) . ?
C7X C12X 1.407(13) . ?
C7X C8C 1.42(2) 2_675 ?
C7X C6C 1.942(19) 2_675 ?
C7X C11C 1.97(2) 2_675 ?
C8X C8C 0.523(19) 2_675 ?
C8X C9C 1.06(2) 2_675 ?
C8X C9X 1.274(16) . ?
C8X C7C 1.47(2) 2_675 ?
C8X C10C 1.94(2) 2_675 ?
C8X H8XA 0.9600 . ?
C9X C9C 0.62(2) 2_675 ?
C9X C10C 1.23(2) 2_675 ?
C9X C10X 1.339(15) . ?
C9X C8C 1.64(3) 2_675 ?
C9X H9XA 0.9599 . ?
C10X C10C 0.70(2) 2_675 ?
C10X C11X 1.387(15) . ?
C10X C11C 1.62(3) 2_675 ?
C10X C9C 1.71(3) 2_675 ?
C10X H10D 0.9601 . ?
C11X C11C 0.71(2) 2_675 ?
C11X C16C 1.32(3) 2_675 ?
C11X C12X 1.34(2) . ?
C11X C16X 1.429(15) . ?
C11X C10C 1.51(2) 2_675 ?
C11X C12C 1.85(3) 2_675 ?
C12X C12C 0.640(18) 2_675 ?
C12X C11C 1.05(3) 2_675 ?
C12X C13X 1.406(14) . ?
C12X C13C 1.59(3) 2_675 ?
C12X C7C 1.838(19) 2_675 ?
C12X C16C 1.99(2) 2_675 ?
C13X C13C 0.60(2) 2_675 ?
C13X C14C 1.14(3) 2_675 ?
C13X C14X 1.334(15) . ?
C13X C12C 1.50(2) 2_675 ?
C13X C15C 1.88(3) 2_675 ?
C13X H13D 0.9599 . ?
C14X C14C 0.69(3) 2_675 ?
C14X C15C 0.98(3) 2_675 ?
C14X C15X 1.244(18) . ?
C14X C13C 1.75(3) 2_675 ?
C14X C16C 2.03(3) 2_675 ?
C14X H14D 0.9601 . ?
C15X C15C 0.72(3) 2_675 ?
C15X C16X 1.324(15) . ?
C15X C16C 1.39(3) 2_675 ?
C15X C14C 1.78(3) 2_675 ?
C15X H15D 0.9601 . ?
C16X C16C 0.80(2) 2_675 ?
C16X C15C 1.65(3) 2_675 ?
C16X C11C 1.85(2) 2_675 ?
C16X H16D 0.9601 . ?
C17X C17C 0.64(2) 2_675 ?
C17X C6C 1.211(19) 2_675 ?
C17X H17J 0.9600 . ?
C17X H17K 0.9601 . ?
C17X H17L 0.9600 . ?
N1A Ni1 1.940(7) . ?
N3A Ni1 2.187(8) . ?
N1B Ni1 2.009(8) . ?
N3B Ni1 2.139(9) . ?
Ni1 N1C 2.244(18) 2_675 ?
Ni1 N3C 2.347(15) 2_675 ?

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
F1A B1A F1A 109.8(6) 2_675 4_575 ?
F1A B1A F1A 108.0(5) 2_675 3_655 ?
F1A B1A F1A 110.7(5) 4_575 3_655 ?
F1A B1A F1A 110.7(5) 2_675 . ?
F1A B1A F1A 108.0(5) 4_575 . ?
F1A B1A F1A 109.8(6) 3_655 . ?
F2B B1B F3B 110.9(11) . . ?
F2B B1B F4B 107.8(11) . . ?
F3B B1B F4B 111.5(11) . . ?
F2B B1B F1B 110.0(11) . . ?
F3B B1B F1B 105.7(10) . . ?
F4B B1B F1B 110.9(10) . . ?
N2A C1A C1A 114.0(6) . 3_657 ?
N2A C1A H1A1 108.8 . . ?
C1A C1A H1A1 108.8 3_657 . ?
N2A C1A H1A2 108.8 . . ?
C1A C1A H1A2 108.8 3_657 . ?
H1A1 C1A H1A2 107.7 . . ?
N2A C2A N1A 113.8(8) . . ?
N2A C2A C5A 126.8(11) . . ?
N1A C2A C5A 118.9(8) . . ?
N2A C3A C4A 110.8(9) . . ?
N2A C3A H3A 124.6 . . ?
C4A C3A H3A 124.6 . . ?
C3A C4A N1A 110.4(10) . . ?
C3A C4A H4A 124.8 . . ?
N1A C4A H4A 124.8 . . ?
N3A C5A C2A 111.7(9) . . ?
N3A C5A H5A 124.1 . . ?
C2A C5A H5A 124.1 . . ?
C7A C6A N3A 112.6(8) . . ?
C7A C6A C17A 107.9(7) . . ?
N3A C6A C17A 108.9(7) . . ?
C7A C6A H6A 109.1 . . ?
N3A C6A H6A 109.1 . . ?
C17A C6A H6A 109.1 . . ?
C8A C7A C6A 122.4(9) . . ?
C8A C7A C12A 117.7(10) . . ?
C6A C7A C12A 119.9(9) . . ?
C7A C8A C9A 125.0(10) . . ?
C7A C8A H8A 117.5 . . ?
C9A C8A H8A 117.5 . . ?
C8A C9A C10A 122.9(10) . . ?
C8A C9A H9A 118.6 . . ?
C10A C9A H9A 118.6 . . ?
C9A C10A C11A 117.3(11) . . ?
C9A C10A H10A 121.4 . . ?
C11A C10A H10A 121.4 . . ?
C12A C11A C16A 117.9(10) . . ?
C12A C11A C10A 117.6(11) . . ?
C16A C11A C10A 122.7(11) . . ?
C13A C12A C11A 119.9(9) . . ?
C13A C12A C7A 121.2(10) . . ?
C11A C12A C7A 118.8(10) . . ?
C12A C13A C14A 120.4(10) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C15A C14A C13A 116.2(10) . . ?
C15A C14A H14A 121.9 . . ?
C13A C14A H14A 121.9 . . ?
C16A C15A C14A 125.8(11) . . ?
C16A C15A H15A 117.1 . . ?
C14A C15A H15A 117.1 . . ?
C15A C16A C11A 119.1(11) . . ?
C15A C16A H16A 120.5 . . ?
C11A C16A H16A 120.5 . . ?
C6A C17A H17A 109.5 . . ?
C6A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C6A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C1B C1B 110.9(8) . 4_577 ?
N2B C1B H1B1 109.5 . . ?
C1B C1B H1B1 109.5 4_577 . ?
N2B C1B H1B2 109.5 . . ?
C1B C1B H1B2 109.5 4_577 . ?
H1B1 C1B H1B2 108.0 . . ?
N1B C2B N2B 111.4(11) . . ?
N1B C2B C5B 120.7(10) . . ?
N2B C2B C5B 127.2(11) . . ?
N2B C3B C4B 104.2(10) . . ?
N2B C3B H3B 127.9 . . ?
C4B C3B H3B 127.9 . . ?
C3B C4B N1B 111.4(10) . . ?
C3B C4B H4B 124.3 . . ?
N1B C4B H4B 124.3 . . ?
N3B C5B C2B 113.7(9) . . ?
N3B C5B H5B 123.2 . . ?
C2B C5B H5B 123.2 . . ?
C7B C6B N3B 111.8(8) . . ?
C7B C6B C17B 107.3(11) . . ?
N3B C6B C17B 117.2(9) . . ?
C7B C6B H6B 106.6 . . ?
N3B C6B H6B 106.6 . . ?
C17B C6B H6B 106.6 . . ?
C8B C7B C6B 119.0(11) . . ?
C8B C7B C12B 120.0(12) . . ?
C6B C7B C12B 120.9(10) . . ?
C9B C8B C7B 119.8(13) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C8B C9B C10B 124.9(13) . . ?
C8B C9B H9B 117.6 . . ?
C10B C9B H9B 117.6 . . ?
C11B C10B C9B 115.4(13) . . ?
C11B C10B H10B 122.3 . . ?
C9B C10B H10B 122.3 . . ?
C10B C11B C16B 122.6(15) . . ?
C10B C11B C12B 121.6(13) . . ?
C16B C11B C12B 115.3(11) . . ?
C13B C12B C7B 121.7(11) . . ?
C13B C12B C11B 121.2(10) . . ?
C7B C12B C11B 117.1(11) . . ?
C14B C13B C12B 119.5(11) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C15B C14B C13B 122.5(13) . . ?
C15B C14B H14B 118.8 . . ?
C13B C14B H14B 118.8 . . ?
C14B C15B C16B 123.8(14) . . ?
C14B C15B H15B 118.1 . . ?
C16B C15B H15B 118.1 . . ?
C11B C16B C15B 117.5(13) . . ?
C11B C16B H16B 121.3 . . ?
C15B C16B H16B 121.3 . . ?
C6B C17B H17D 109.5 . . ?
C6B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C6B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1X C1C C1C 82(4) 2_675 2_675 ?
C1X C1C C1X 104(4) 2_675 . ?
C1C C1C C1X 22.2(10) 2_675 . ?
C1X C1C N2C 66(2) 2_675 . ?
C1C C1C N2C 104.9(12) 2_675 . ?
C1X C1C N2C 117.1(16) . . ?
C1X C1C N2X 51.8(19) 2_675 2_675 ?
C1C C1C N2X 103.1(14) 2_675 2_675 ?
C1X C1C N2X 119.7(15) . 2_675 ?
N2C C1C N2X 14.4(7) . 2_675 ?
C1X C1C H1CA 51.8 2_675 . ?
C1C C1C H1CA 98.5 2_675 . ?
C1X C1C H1CA 109.5 . . ?
N2C C1C H1CA 108.5 . . ?
N2X C1C H1CA 95.0 2_675 . ?
C1X C1C H1CB 148.0 2_675 . ?
C1C C1C H1CB 128.3 2_675 . ?
C1X C1C H1CB 106.0 . . ?
N2C C1C H1CB 107.8 . . ?
N2X C1C H1CB 117.8 2_675 . ?
H1CA C1C H1CB 107.5 . . ?
N1X N1C C4X 118(4) 2_675 2_675 ?
N1X N1C C2X 102(3) 2_675 2_675 ?
C4X N1C C2X 132(2) 2_675 2_675 ?
N1X N1C C2C 121(3) 2_675 . ?
C4X N1C C2C 113(2) 2_675 . ?
C2X N1C C2C 19.6(7) 2_675 . ?
N1X N1C C4C 129(4) 2_675 . ?
C4X N1C C4C 11.0(18) 2_675 . ?
C2X N1C C4C 123.3(17) 2_675 . ?
C2C N1C C4C 104.0(15) . . ?
N1X N1C N2X 138(4) 2_675 2_675 ?
C4X N1C N2X 90.3(17) 2_675 2_675 ?
C2X N1C N2X 41.8(11) 2_675 2_675 ?
C2C N1C N2X 22.8(9) . 2_675 ?
C4C N1C N2X 81.5(12) . 2_675 ?
N1X N1C C3X 152(5) 2_675 2_675 ?
C4X N1C C3X 45.7(13) 2_675 2_675 ?
C2X N1C C3X 86.3(14) 2_675 2_675 ?
C2C N1C C3X 67.4(12) . 2_675 ?
C4C N1C C3X 37.0(9) . 2_675 ?
N2X N1C C3X 44.6(7) 2_675 2_675 ?
N1X N1C Ni1 20(4) 2_675 2_675 ?
C4X N1C Ni1 127.6(17) 2_675 2_675 ?
C2X N1C Ni1 99.2(13) 2_675 2_675 ?
C2C N1C Ni1 118.7(11) . 2_675 ?
C4C N1C Ni1 137.2(11) . 2_675 ?
N2X N1C Ni1 140.9(9) 2_675 2_675 ?
C3X N1C Ni1 170.9(12) 2_675 2_675 ?
C2X C2C N2X 163(5) 2_675 2_675 ?
C2X C2C N2C 169(4) 2_675 . ?
N2X C2C N2C 10.0(17) 2_675 . ?
C2X C2C N1C 64(3) 2_675 . ?
N2X C2C N1C 119(2) 2_675 . ?
N2C C2C N1C 112.1(13) . . ?
C2X C2C C5C 56(3) 2_675 . ?
N2X C2C C5C 121(2) 2_675 . ?
N2C C2C C5C 128.4(14) . . ?
N1C C2C C5C 119.4(15) . . ?
C2X C2C N1X 52(2) 2_675 2_675 ?
N2X C2C N1X 129(2) 2_675 2_675 ?
N2C C2C N1X 123.2(14) . 2_675 ?
N1C C2C N1X 12.5(10) . 2_675 ?
C5C C2C N1X 107.8(14) . 2_675 ?
C2X C2C C5X 40(2) 2_675 2_675 ?
N2X C2C C5X 138(2) 2_675 2_675 ?
N2C C2C C5X 145.2(14) . 2_675 ?
N1C C2C C5X 102.7(13) . 2_675 ?
C5C C2C C5X 16.8(7) . 2_675 ?
N1X C2C C5X 91.3(11) 2_675 2_675 ?
C2X C2C C3X 133(3) 2_675 2_675 ?
N2X C2C C3X 47.7(15) 2_675 2_675 ?
N2C C2C C3X 41.4(9) . 2_675 ?
N1C C2C C3X 71.0(12) . 2_675 ?
C5C C2C C3X 167.3(15) . 2_675 ?
N1X C2C C3X 81.8(11) 2_675 2_675 ?
C5X C2C C3X 171.1(14) 2_675 2_675 ?
C2X C2C C4X 93(3) 2_675 2_675 ?
N2X C2C C4X 88.5(18) 2_675 2_675 ?
N2C C2C C4X 82.2(11) . 2_675 ?
N1C C2C C4X 30.1(11) . 2_675 ?
C5C C2C C4X 148.8(15) . 2_675 ?
N1X C2C C4X 41.1(8) 2_675 2_675 ?
C5X C2C C4X 132.4(13) 2_675 2_675 ?
C3X C2C C4X 40.9(7) 2_675 2_675 ?
N2X N2C C3X 103(3) 2_675 2_675 ?
N2X N2C C2C 17(3) 2_675 . ?
C3X N2C C2C 94.2(15) 2_675 . ?
N2X N2C C1X 97(3) 2_675 2_675 ?
C3X N2C C1X 157.9(19) 2_675 2_675 ?
C2C N2C C1X 107.5(14) . 2_675 ?
N2X N2C C3C 120(3) 2_675 . ?
C3X N2C C3C 16.3(14) 2_675 . ?
C2C N2C C3C 109.3(13) . . ?
C1X N2C C3C 143.2(17) 2_675 . ?
N2X N2C C1C 118(2) 2_675 . ?
C3X N2C C1C 136.3(17) 2_675 . ?
C2C N2C C1C 129.5(12) . . ?
C1X N2C C1C 22.1(11) 2_675 . ?
C3C N2C C1C 121.1(13) . . ?
N2X N2C C2X 16(2) 2_675 2_675 ?
C3X N2C C2X 92.8(15) 2_675 2_675 ?
C2C N2C C2X 2.7(10) . 2_675 ?
C1X N2C C2X 108.6(13) 2_675 2_675 ?
C3C N2C C2X 108.2(12) . 2_675 ?
C1C N2C C2X 130.7(11) . 2_675 ?
C3X C3C C4C 50(4) 2_675 . ?
C3X C3C N2C 57(3) 2_675 . ?
C4C C3C N2C 101.5(15) . . ?
C3X C3C C4X 43(3) 2_675 2_675 ?
C4C C3C C4X 7.0(14) . 2_675 ?
N2C C3C C4X 96.0(14) . 2_675 ?
C3X C3C N2X 43(3) 2_675 2_675 ?
C4C C3C N2X 87.2(13) . 2_675 ?
N2C C3C N2X 14.9(7) . 2_675 ?
C4X C3C N2X 81.4(12) 2_675 2_675 ?
C3X C3C H3CA 158.9 2_675 . ?
C4C C3C H3CA 130.0 . . ?
N2C C3C H3CA 128.5 . . ?
C4X C3C H3CA 135.2 2_675 . ?
N2X C3C H3CA 142.6 2_675 . ?
C4X C4C C3X 126(7) 2_675 2_675 ?
C4X C4C N1C 41(5) 2_675 . ?
C3X C4C N1C 98.6(17) 2_675 . ?
C4X C4C C3C 142(7) 2_675 . ?
C3X C4C C3C 15.7(14) 2_675 . ?
N1C C4C C3C 113.0(14) . . ?
C4X C4C N1X 30(5) 2_675 2_675 ?
C3X C4C N1X 107.3(18) 2_675 2_675 ?
N1C C4C N1X 10.9(9) . 2_675 ?
C3C C4C N1X 122.4(14) . 2_675 ?
C4X C4C H4CA 88.8 2_675 . ?
C3X C4C H4CA 138.1 2_675 . ?
N1C C4C H4CA 123.0 . . ?
C3C C4C H4CA 123.9 . . ?
N1X C4C H4CA 113.6 2_675 . ?
C5X C5C C2X 100(2) 2_675 2_675 ?
C5X C5C N3C 3(2) 2_675 . ?
C2X C5C N3C 97.1(15) 2_675 . ?
C5X C5C C2C 116(2) 2_675 . ?
C2X C5C C2C 17.0(8) 2_675 . ?
N3C C5C C2C 113.8(13) . . ?
C5X C5C N3X 7(2) 2_675 2_675 ?
C2X C5C N3X 93.0(14) 2_675 2_675 ?
N3C C5C N3X 4.5(7) . 2_675 ?
C2C C5C N3X 109.8(12) . 2_675 ?
C5X C5C H5CA 117.8 2_675 . ?
C2X C5C H5CA 142.7 2_675 . ?
N3C C5C H5CA 120.2 . . ?
C2C C5C H5CA 125.9 . . ?
N3X C5C H5CA 124.3 2_675 . ?
N3X N3C C5X 168(3) 2_675 2_675 ?
N3X N3C C5C 166(2) 2_675 . ?
C5X N3C C5C 2.2(17) 2_675 . ?
N3X N3C C6C 71.4(17) 2_675 . ?
C5X N3C C6C 119.4(19) 2_675 . ?
C5C N3C C6C 121.1(13) . . ?
N3X N3C C6X 56.0(14) 2_675 2_675 ?
C5X N3C C6X 135.2(19) 2_675 2_675 ?
C5C N3C C6X 137.0(13) . 2_675 ?
C6C N3C C6X 16.2(7) . 2_675 ?
N3X N3C C2X 126.5(18) 2_675 2_675 ?
C5X N3C C2X 42.2(13) 2_675 2_675 ?
C5C N3C C2X 40.3(8) . 2_675 ?
C6C N3C C2X 161.0(14) . 2_675 ?
C6X N3C C2X 177.2(12) 2_675 2_675 ?
N3X N3C Ni1 49.0(14) 2_675 2_675 ?
C5X N3C Ni1 120.0(15) 2_675 2_675 ?
C5C N3C Ni1 118.1(8) . 2_675 ?
C6C N3C Ni1 120.4(12) . 2_675 ?
C6X N3C Ni1 104.8(10) 2_675 2_675 ?
C2X N3C Ni1 77.8(6) 2_675 2_675 ?
C6X C6C C17X 116(2) 2_675 2_675 ?
C6X C6C N3X 90(2) 2_675 2_675 ?
C17X C6C N3X 153.2(18) 2_675 2_675 ?
C6X C6C C7C 45(2) 2_675 . ?
C17X C6C C7C 97.4(13) 2_675 . ?
N3X C6C C7C 100.9(10) 2_675 . ?
C6X C6C N3C 113(2) 2_675 . ?
C17X C6C N3C 130.0(18) 2_675 . ?
N3X C6C N3C 23.5(6) 2_675 . ?
C7C C6C N3C 112.0(10) . . ?
C6X C6C C17C 137(2) 2_675 . ?
C17X C6C C17C 20.6(13) 2_675 . ?
N3X C6C C17C 132.6(14) 2_675 . ?
C7C C6C C17C 110.0(9) . . ?
N3C C6C C17C 109.4(13) . . ?
C6X C6C C7X 34(2) 2_675 2_675 ?
C17X C6C C7X 107.4(14) 2_675 2_675 ?
N3X C6C C7X 93.8(10) 2_675 2_675 ?
C7C C6C C7X 12.6(5) . 2_675 ?
N3C C6C C7X 108.9(11) . 2_675 ?
C17C C6C C7X 121.8(11) . 2_675 ?
C6X C6C C5X 131(2) 2_675 2_675 ?
C17X C6C C5X 111.2(16) 2_675 2_675 ?
N3X C6C C5X 42.3(8) 2_675 2_675 ?
C7C C6C C5X 120.4(11) . 2_675 ?
N3C C6C C5X 18.8(7) . 2_675 ?
C17C C6C C5X 90.6(11) . 2_675 ?
C7X C6C C5X 121.1(11) 2_675 2_675 ?
C6X C6C H6CA 65.2 2_675 . ?
C17X C6C H6CA 98.4 2_675 . ?
N3X C6C H6CA 94.4 2_675 . ?
C7C C6C H6CA 107.8 . . ?
N3C C6C H6CA 109.0 . . ?
C17C C6C H6CA 108.5 . . ?
C7X C6C H6CA 98.2 2_675 . ?
C5X C6C H6CA 117.6 2_675 . ?
C7X C7C C6X 114(3) 2_675 2_675 ?
C7X C7C C8C 86(2) 2_675 . ?
C6X C7C C8C 134.8(15) 2_675 . ?
C7X C7C C12C 52(2) 2_675 . ?
C6X C7C C12C 102.7(15) 2_675 . ?
C8C C7C C12C 120.7(13) . . ?
C7X C7C C8X 66(2) 2_675 2_675 ?
C6X C7C C8X 138.3(14) 2_675 2_675 ?
C8C C7C C8X 20.8(8) . 2_675 ?
C12C C7C C8X 106.6(12) . 2_675 ?
C7X C7C C6C 132.0(19) 2_675 . ?
C6X C7C C6C 19.3(11) 2_675 . ?
C8C C7C C6C 121.3(12) . . ?
C12C C7C C6C 118.0(12) . . ?
C8X C7C C6C 132.3(12) 2_675 . ?
C7X C7C C12X 34.7(17) 2_675 2_675 ?
C6X C7C C12X 108.4(15) 2_675 2_675 ?
C8C C7C C12X 110.0(11) . 2_675 ?
C12C C7C C12X 17.3(8) . 2_675 ?
C8X C7C C12X 92.8(10) 2_675 2_675 ?
C6C C7C C12X 126.5(11) . 2_675 ?
C8X C8C C9C 57(2) 2_675 . ?
C8X C8C C7C 94(3) 2_675 . ?
C9C C8C C7C 124.0(13) . . ?
C8X C8C C7X 71(2) 2_675 2_675 ?
C9C C8C C7X 105.5(13) . 2_675 ?
C7C C8C C7X 23.7(7) . 2_675 ?
C8X C8C C9X 38(2) 2_675 2_675 ?
C9C C8C C9X 19.1(9) . 2_675 ?
C7C C8C C9X 118.2(12) . 2_675 ?
C7X C8C C9X 95.9(12) 2_675 2_675 ?
C8X C8C H8CA 119.9 2_675 . ?
C9C C8C H8CA 118.1 . . ?
C7C C8C H8CA 117.9 . . ?
C7X C8C H8CA 133.7 2_675 . ?
C9X C8C H8CA 120.3 2_675 . ?
C9X C9C C8X 95(3) 2_675 2_675 ?
C9X C9C C8C 119(2) 2_675 . ?
C8X C9C C8C 24.4(10) 2_675 . ?
C9X C9C C10C 67(2) 2_675 . ?
C8X C9C C10C 107.8(16) 2_675 . ?
C8C C9C C10C 117.9(14) . . ?
C9X C9C C10X 44(2) 2_675 2_675 ?
C8X C9C C10X 105.6(16) 2_675 2_675 ?
C8C C9C C10X 124.0(13) . 2_675 ?
C10C C9C C10X 22.7(8) . 2_675 ?
C9X C9C H9CA 84.8 2_675 . ?
C8X C9C H9CA 126.1 2_675 . ?
C8C C9C H9CA 121.2 . . ?
C10C C9C H9CA 120.9 . . ?
C10X C9C H9CA 110.6 2_675 . ?
C10X C10C C9X 83(2) 2_675 2_675 ?
C10X C10C C9C 110(2) 2_675 . ?
C9X C10C C9C 27.4(11) 2_675 . ?
C10X C10C C11C 94(2) 2_675 . ?
C9X C10C C11C 128.8(16) 2_675 . ?
C9C C10C C11C 123.9(14) . . ?
C10X C10C C11X 67(2) 2_675 2_675 ?
C9X C10C C11X 123.6(15) 2_675 2_675 ?
C9C C10C C11X 135.0(14) . 2_675 ?
C11C C10C C11X 27.8(9) . 2_675 ?
C10X C10C C8X 106(2) 2_675 2_675 ?
C9X C10C C8X 39.9(9) 2_675 2_675 ?
C9C C10C C8X 31.4(9) . 2_675 ?
C11C C10C C8X 94.4(12) . 2_675 ?
C11X C10C C8X 104.0(12) 2_675 2_675 ?
C10X C10C H10C 61.9 2_675 . ?
C9X C10C H10C 105.8 2_675 . ?
C9C C10C H10C 118.3 . . ?
C11C C10C H10C 117.7 . . ?
C11X C10C H10C 100.1 2_675 . ?
C8X C10C H10C 145.5 2_675 . ?
C11X C11C C12X 98(2) 2_675 2_675 ?
C11X C11C C12C 125(2) 2_675 . ?
C12X C11C C12C 27.3(11) 2_675 . ?
C11X C11C C10C 84(2) 2_675 . ?
C12X C11C C10C 123.4(16) 2_675 . ?
C12C C11C C10C 117.0(13) . . ?
C11X C11C C16C 67(2) 2_675 . ?
C12X C11C C16C 106.8(15) 2_675 . ?
C12C C11C C16C 117.9(13) . . ?
C10C C11C C16C 125.1(18) . . ?
C11X C11C C10X 58.5(17) 2_675 2_675 ?
C12X C11C C10X 119.7(16) 2_675 2_675 ?
C12C C11C C10X 127.3(13) . 2_675 ?
C10C C11C C10X 25.7(9) . 2_675 ?
C16C C11C C10X 110.7(17) . 2_675 ?
C11X C11C C16X 43.6(15) 2_675 2_675 ?
C12X C11C C16X 105.4(15) 2_675 2_675 ?
C12C C11C C16X 126.2(12) . 2_675 ?
C10C C11C C16X 113.0(15) . 2_675 ?
C16C C11C C16X 23.7(10) . 2_675 ?
C10X C11C C16X 92.5(13) 2_675 2_675 ?
C11X C11C C7X 113.4(19) 2_675 2_675 ?
C12X C11C C7X 43.5(10) 2_675 2_675 ?
C12C C11C C7X 35.1(8) . 2_675 ?
C10C C11C C7X 83.8(11) . 2_675 ?
C16C C11C C7X 150.1(14) . 2_675 ?
C10X C11C C7X 92.4(12) 2_675 2_675 ?
C16X C11C C7X 144.8(11) 2_675 2_675 ?
C12X C12C C7X 99(2) 2_675 2_675 ?
C12X C12C C11C 48.7(19) 2_675 . ?
C7X C12C C11C 102.7(15) 2_675 . ?
C12X C12C C7C 121(2) 2_675 . ?
C7X C12C C7C 22.8(7) 2_675 . ?
C11C C12C C7C 116.4(12) . . ?
C12X C12C C13C 93(2) 2_675 . ?
C7X C12C C13C 139.3(18) 2_675 . ?
C11C C12C C13C 114.0(11) . . ?
C7C C12C C13C 129.5(15) . . ?
C12X C12C C13X 69.5(19) 2_675 2_675 ?
C7X C12C C13X 140.3(16) 2_675 2_675 ?
C11C C12C C13X 96.9(12) . 2_675 ?
C7C C12C C13X 143.5(15) . 2_675 ?
C13C C12C C13X 23.7(9) . 2_675 ?
C12X C12C C11X 30.7(16) 2_675 2_675 ?
C7X C12C C11X 99.5(14) 2_675 2_675 ?
C11C C12C C11X 18.3(8) . 2_675 ?
C7C C12C C11X 118.4(12) . 2_675 ?
C13C C12C C11X 109.9(11) . 2_675 ?
C13X C12C C11X 88.6(11) 2_675 2_675 ?
C13X C13C C14C 59(3) 2_675 . ?
C13X C13C C12C 85(3) 2_675 . ?
C14C C13C C12C 124.8(15) . . ?
C13X C13C C12X 61(2) 2_675 2_675 ?
C14C C13C C12X 107.0(13) . 2_675 ?
C12C C13C C12X 23.7(7) . 2_675 ?
C13X C13C C14X 39(2) 2_675 2_675 ?
C14C C13C C14X 20.4(10) . 2_675 ?
C12C C13C C14X 112.9(14) . 2_675 ?
C12X C13C C14X 91.5(12) 2_675 2_675 ?
C13X C13C H13C 130.8 2_675 . ?
C14C C13C H13C 117.9 . . ?
C12C C13C H13C 117.3 . . ?
C12X C13C H13C 132.0 2_675 . ?
C14X C13C H13C 126.6 2_675 . ?
C14X C14C C13X 91(3) 2_675 2_675 ?
C14X C14C C15C 51(3) 2_675 . ?
C13X C14C C15C 103.2(18) 2_675 . ?
C14X C14C C13C 118(3) 2_675 . ?
C13X C14C C13C 27.0(12) 2_675 . ?
C15C C14C C13C 120.2(15) . . ?
C14X C14C C15X 31(2) 2_675 2_675 ?
C13X C14C C15X 97.3(18) 2_675 2_675 ?
C15C C14C C15X 19.3(10) . 2_675 ?
C13C C14C C15X 120.6(14) . 2_675 ?
C14X C14C H14C 99.9 2_675 . ?
C13X C14C H14C 132.4 2_675 . ?
C15C C14C H14C 119.2 . . ?
C13C C14C H14C 120.6 . . ?
C15X C14C H14C 115.4 2_675 . ?
C15X C15C C14X 93(3) 2_675 2_675 ?
C15X C15C C14C 125(3) 2_675 . ?
C14X C15C C14C 32.8(17) 2_675 . ?
C15X C15C C16C 79(3) 2_675 . ?
C14X C15C C16C 123(2) 2_675 . ?
C14C C15C C16C 120.4(15) . . ?
C15X C15C C16X 51(2) 2_675 2_675 ?
C14X C15C C16X 116(2) 2_675 2_675 ?
C14C C15C C16X 132.3(14) . 2_675 ?
C16C C15C C16X 28.4(10) . 2_675 ?
C15X C15C C13X 110(2) 2_675 2_675 ?
C14X C15C C13X 42.5(13) 2_675 2_675 ?
C14C C15C C13X 36.0(10) . 2_675 ?
C16C C15C C13X 87.1(14) . 2_675 ?
C16X C15C C13X 96.5(13) 2_675 2_675 ?
C15X C15C H15C 65.9 2_675 . ?
C14X C15C H15C 107.7 2_675 . ?
C14C C15C H15C 120.3 . . ?
C16C C15C H15C 119.3 . . ?
C16X C15C H15C 101.4 2_675 . ?
C13X C15C H15C 150.1 2_675 . ?
C16X C16C C11X 81(2) 2_675 2_675 ?
C16X C16C C15C 99(3) 2_675 . ?
C11X C16C C15C 131.4(18) 2_675 . ?
C16X C16C C15X 69(2) 2_675 2_675 ?
C11X C16C C15X 123.3(18) 2_675 2_675 ?
C15C C16C C15X 30.7(13) . 2_675 ?
C16X C16C C11C 110(2) 2_675 . ?
C11X C16C C11C 29.5(9) 2_675 . ?
C15C C16C C11C 122.7(16) . . ?
C15X C16C C11C 134.1(18) 2_675 . ?
C16X C16C C12X 108(2) 2_675 2_675 ?
C11X C16C C12X 41.8(10) 2_675 2_675 ?
C15C C16C C12X 94.9(13) . 2_675 ?
C15X C16C C12X 104.3(16) 2_675 2_675 ?
C11C C16C C12X 30.2(9) . 2_675 ?
C16X C16C C14X 96(2) 2_675 2_675 ?
C11X C16C C14X 107.4(16) 2_675 2_675 ?
C15C C16C C14X 23.9(10) . 2_675 ?
C15X C16C C14X 36.9(10) 2_675 2_675 ?
C11C C16C C14X 102.6(14) . 2_675 ?
C12X C16C C14X 73.1(10) 2_675 2_675 ?
C16X C16C H16C 58.2 2_675 . ?
C11X C16C H16C 101.9 2_675 . ?
C15C C16C H16C 119.5 . . ?
C15X C16C H16C 100.5 2_675 . ?
C11C C16C H16C 117.8 . . ?
C12X C16C H16C 143.5 2_675 . ?
C14X C16C H16C 137.2 2_675 . ?
C17X C17C C6C 42.0(19) 2_675 . ?
C17X C17C H17G 66.8 2_675 . ?
C6C C17C H17G 108.7 . . ?
C17X C17C H17H 122.7 2_675 . ?
C6C C17C H17H 109.8 . . ?
H17G C17C H17H 109.5 . . ?
C17X C17C H17I 126.1 2_675 . ?
C6C C17C H17I 109.9 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C1C C1X N2C 92(3) 2_675 2_675 ?
C1C C1X C1C 75(4) 2_675 . ?
N2C C1X C1C 110.0(19) 2_675 . ?
C1C C1X N2X 111(3) 2_675 . ?
N2C C1X N2X 19.4(7) 2_675 . ?
C1C C1X N2X 116.6(17) . . ?
C1C C1X C1X 57(3) 2_675 2_675 ?
N2C C1X C1X 110.8(12) 2_675 2_675 ?
C1C C1X C1X 18.7(10) . 2_675 ?
N2X C1X C1X 123.3(11) . 2_675 ?
C1C C1X H1XA 33.5 2_675 . ?
N2C C1X H1XA 93.2 2_675 . ?
C1C C1X H1XA 106.3 . . ?
N2X C1X H1XA 107.3 . . ?
C1X C1X H1XA 87.7 2_675 . ?
C1C C1X H1XB 131.6 2_675 . ?
N2C C1X H1XB 126.2 2_675 . ?
C1C C1X H1XB 110.5 . . ?
N2X C1X H1XB 108.1 . . ?
C1X C1X H1XB 118.9 2_675 . ?
H1XA C1X H1XB 107.6 . . ?
N1C N1X C4X 47(3) 2_675 . ?
N1C N1X C2X 62(3) 2_675 . ?
C4X N1X C2X 103.9(14) . . ?
N1C N1X C2C 47(3) 2_675 2_675 ?
C4X N1X C2C 88.6(13) . 2_675 ?
C2X N1X C2C 15.3(6) . 2_675 ?
N1C N1X C4C 40(3) 2_675 2_675 ?
C4X N1X C4C 6.9(14) . 2_675 ?
C2X N1X C4C 98.0(13) . 2_675 ?
C2C N1X C4C 82.6(11) 2_675 2_675 ?
N1C N1X Ni1 156(5) 2_675 . ?
C4X N1X Ni1 142.1(11) . . ?
C2X N1X Ni1 113.7(10) . . ?
C2C N1X Ni1 128.6(11) 2_675 . ?
C4C N1X Ni1 147.1(10) 2_675 . ?
C2C C2X N1C 96(3) 2_675 2_675 ?
C2C C2X N2X 11(3) 2_675 . ?
N1C C2X N2X 98.7(15) 2_675 . ?
C2C C2X C5C 107(3) 2_675 2_675 ?
N1C C2X C5C 155(2) 2_675 2_675 ?
N2X C2X C5C 105.9(16) . 2_675 ?
C2C C2X N1X 112(3) 2_675 . ?
N1C C2X N1X 16.7(11) 2_675 . ?
N2X C2X N1X 113.9(13) . . ?
C5C C2X N1X 140.0(18) 2_675 . ?
C2C C2X C5X 129(3) 2_675 . ?
N1C C2X C5X 132.6(18) 2_675 . ?
N2X C2X C5X 128.6(13) . . ?
C5C C2X C5X 22.6(8) 2_675 . ?
N1X C2X C5X 117.5(14) . . ?
C2C C2X N2C 8(3) 2_675 2_675 ?
N1C C2X N2C 93.7(13) 2_675 2_675 ?
N2X C2X N2C 6.2(10) . 2_675 ?
C5C C2X N2C 110.7(15) 2_675 2_675 ?
N1X C2X N2C 109.3(11) . 2_675 ?
C5X C2X N2C 133.2(13) . 2_675 ?
C2C C2X N3C 149(3) 2_675 2_675 ?
N1C C2X N3C 112.8(15) 2_675 2_675 ?
N2X C2X N3C 148.5(11) . 2_675 ?
C5C C2X N3C 42.6(10) 2_675 2_675 ?
N1X C2X N3C 97.5(12) . 2_675 ?
C5X C2X N3C 19.9(8) . 2_675 ?
N2C C2X N3C 153.1(11) 2_675 2_675 ?
N2C N2X C2C 153(4) 2_675 2_675 ?
N2C N2X C2X 158(3) 2_675 . ?
C2C N2X C2X 6.1(17) 2_675 . ?
N2C N2X C3X 56(2) 2_675 . ?
C2C N2X C3X 107(2) 2_675 . ?
C2X N2X C3X 107.8(12) . . ?
N2C N2X C1X 64(2) 2_675 . ?
C2C N2X C1X 131(2) 2_675 . ?
C2X N2X C1X 131.8(13) . . ?
C3X N2X C1X 119.9(14) . . ?
N2C N2X C3C 45(2) 2_675 2_675 ?
C2C N2X C3C 116(2) 2_675 2_675 ?
C2X N2X C3C 117.8(12) . 2_675 ?
C3X N2X C3C 11.1(12) . 2_675 ?
C1X N2X C3C 109.3(14) . 2_675 ?
N2C N2X C1C 47(2) 2_675 2_675 ?
C2C N2X C1C 147(2) 2_675 2_675 ?
C2X N2X C1C 148.6(13) . 2_675 ?
C3X N2X C1C 102.9(13) . 2_675 ?
C1X N2X C1C 17.0(10) . 2_675 ?
C3C N2X C1C 92.3(10) 2_675 2_675 ?
N2C N2X N1C 122(3) 2_675 2_675 ?
C2C N2X N1C 38.6(14) 2_675 2_675 ?
C2X N2X N1C 39.5(8) . 2_675 ?
C3X N2X N1C 68.4(11) . 2_675 ?
C1X N2X N1C 167.6(15) . 2_675 ?
C3C N2X N1C 78.3(10) 2_675 2_675 ?
C1C N2X N1C 167.0(14) 2_675 2_675 ?
C3C C3X C4C 114(4) 2_675 2_675 ?
C3C C3X N2C 106(4) 2_675 2_675 ?
C4C C3X N2C 129(2) 2_675 2_675 ?
C3C C3X C4X 125(4) 2_675 . ?
C4C C3X C4X 11.0(17) 2_675 . ?
N2C C3X C4X 121.3(19) 2_675 . ?
C3C C3X N2X 126(4) 2_675 . ?
C4C C3X N2X 111(2) 2_675 . ?
N2C C3X N2X 20.0(8) 2_675 . ?
C4X C3X N2X 102.4(15) . . ?
C3C C3X C2C 146(6) 2_675 2_675 ?
C4C C3X C2C 85.7(17) 2_675 2_675 ?
N2C C3X C2C 44.4(10) 2_675 2_675 ?
C4X C3X C2C 77.1(13) . 2_675 ?
N2X C3X C2C 25.3(8) . 2_675 ?
C3C C3X N1C 152(7) 2_675 2_675 ?
C4C C3X N1C 44.4(12) 2_675 2_675 ?
N2C C3X N1C 85.9(14) 2_675 2_675 ?
C4X C3X N1C 35.5(10) . 2_675 ?
N2X C3X N1C 67.0(11) . 2_675 ?
C2C C3X N1C 41.7(7) 2_675 2_675 ?
C3C C3X H3XA 20.4 2_675 . ?
C4C C3X H3XA 119.9 2_675 . ?
N2C C3X H3XA 109.3 2_675 . ?
C4X C3X H3XA 129.0 . . ?
N2X C3X H3XA 128.6 . . ?
C2C C3X H3XA 153.7 2_675 . ?
N1C C3X H3XA 164.2 2_675 . ?
C4C C4X N1C 128(7) 2_675 2_675 ?
C4C C4X N1X 143(6) 2_675 . ?
N1C C4X N1X 15.0(12) 2_675 . ?
C4C C4X C3X 43(5) 2_675 . ?
N1C C4X C3X 98.8(19) 2_675 . ?
N1X C4X C3X 111.8(15) . . ?
C4C C4X C3C 31(5) 2_675 2_675 ?
N1C C4X C3C 109(2) 2_675 2_675 ?
N1X C4X C3C 122.6(15) . 2_675 ?
C3X C4X C3C 11.7(11) . 2_675 ?
C4C C4X C2C 97(5) 2_675 2_675 ?
N1C C4X C2C 36.9(12) 2_675 2_675 ?
N1X C4X C2C 50.3(9) . 2_675 ?
C3X C4X C2C 62.0(12) . 2_675 ?
C3C C4X C2C 72.4(12) 2_675 2_675 ?
C4C C4X H4XA 87.0 2_675 . ?
N1C C4X H4XA 136.2 2_675 . ?
N1X C4X H4XA 123.8 . . ?
C3X C4X H4XA 124.4 . . ?
C3C C4X H4XA 113.5 2_675 . ?
C2C C4X H4XA 171.6 2_675 . ?
C5C C5X N3C 175(4) 2_675 2_675 ?
C5C C5X N3X 170(3) 2_675 . ?
N3C C5X N3X 5.4(13) 2_675 . ?
C5C C5X C2X 58(2) 2_675 . ?
N3C C5X C2X 117.9(18) 2_675 . ?
N3X C5X C2X 112.8(12) . . ?
C5C C5X C2C 47.2(17) 2_675 2_675 ?
N3C C5X C2C 128.7(19) 2_675 2_675 ?
N3X C5X C2C 123.8(12) . 2_675 ?
C2X C5X C2C 11.2(7) . 2_675 ?
C5C C5X C6C 142(2) 2_675 2_675 ?
N3C C5X C6C 41.8(14) 2_675 2_675 ?
N3X C5X C6C 46.7(9) . 2_675 ?
C2X C5X C6C 159.2(14) . 2_675 ?
C2C C5X C6C 170.3(14) 2_675 2_675 ?
C5C C5X H5XA 67.5 2_675 . ?
N3C C5X H5XA 116.9 2_675 . ?
N3X C5X H5XA 122.0 . . ?
C2X C5X H5XA 125.1 . . ?
C2C C5X H5XA 114.1 2_675 . ?
C6C C5X H5XA 75.5 2_675 . ?
N3C N3X C5X 6.5(15) 2_675 . ?
N3C N3X C6C 85.1(18) 2_675 2_675 ?
C5X N3X C6C 91.0(12) . 2_675 ?
N3C N3X C6X 105.0(17) 2_675 . ?
C5X N3X C6X 111.2(11) . . ?
C6C N3X C6X 20.7(7) 2_675 . ?
N3C N3X C5C 9.6(14) 2_675 2_675 ?
C5X N3X C5C 3.1(8) . 2_675 ?
C6C N3X C5C 93.7(11) 2_675 2_675 ?
C6X N3X C5C 114.0(11) . 2_675 ?
N3C N3X Ni1 117.5(16) 2_675 . ?
C5X N3X Ni1 111.6(8) . . ?
C6C N3X Ni1 157.4(13) 2_675 . ?
C6X N3X Ni1 137.1(11) . . ?
C5C N3X Ni1 108.8(7) 2_675 . ?
C6C C6X C7C 116(3) 2_675 2_675 ?
C6C C6X C7X 135(3) 2_675 . ?
C7C C6X C7X 20.2(8) 2_675 . ?
C6C C6X C17X 45(2) 2_675 . ?
C7C C6X C17X 97.1(14) 2_675 . ?
C7X C6X C17X 115.3(11) . . ?
C6C C6X N3X 69(2) 2_675 . ?
C7C C6X N3X 112.1(14) 2_675 . ?
C7X C6X N3X 109.0(10) . . ?
C17X C6X N3X 113.7(13) . . ?
C6C C6X N3C 50.7(18) 2_675 2_675 ?
C7C C6X N3C 112.4(15) 2_675 2_675 ?
C7X C6X N3C 116.3(10) . 2_675 ?
C17X C6X N3C 95.2(12) . 2_675 ?
N3X C6X N3C 19.0(6) . 2_675 ?
C6C C6X H6XA 117.5 2_675 . ?
C7C C6X H6XA 121.9 2_675 . ?
C7X C6X H6XA 106.4 . . ?
C17X C6X H6XA 104.8 . . ?
N3X C6X H6XA 106.9 . . ?
N3C C6X H6XA 118.1 2_675 . ?
C7C C7X C12C 105(2) 2_675 2_675 ?
C7C C7X C8X 91(2) 2_675 . ?
C12C C7X C8X 135.6(15) 2_675 . ?
C7C C7X C12X 132(2) 2_675 . ?
C12C C7X C12X 26.7(10) 2_675 . ?
C8X C7X C12X 122.5(12) . . ?
C7C C7X C8C 70(2) 2_675 2_675 ?
C12C C7X C8C 136.4(15) 2_675 2_675 ?
C8X C7X C8C 21.6(8) . 2_675 ?
C12X C7X C8C 135.6(13) . 2_675 ?
C7C C7X C6X 46(2) 2_675 . ?
C12C C7X C6X 98.8(13) 2_675 . ?
C8X C7X C6X 121.0(11) . . ?
C12X C7X C6X 116.5(11) . . ?
C8C C7X C6X 105.2(12) 2_675 . ?
C7C C7X C6C 35.3(15) 2_675 2_675 ?
C12C C7X C6C 105.6(14) 2_675 2_675 ?
C8X C7X C6C 111.0(11) . 2_675 ?
C12X C7X C6C 126.2(11) . 2_675 ?
C8C C7X C6C 94.0(10) 2_675 2_675 ?
C6X C7X C6C 11.7(8) . 2_675 ?
C7C C7X C11C 127.6(17) 2_675 2_675 ?
C12C C7X C11C 42.1(10) 2_675 2_675 ?
C8X C7X C11C 95.4(11) . 2_675 ?
C12X C7X C11C 30.9(8) . 2_675 ?
C8C C7X C11C 105.0(11) 2_675 2_675 ?
C6X C7X C11C 140.9(11) . 2_675 ?
C6C C7X C11C 145.9(10) 2_675 2_675 ?
C8C C8X C9C 99(3) 2_675 2_675 ?
C8C C8X C9X 127(3) 2_675 . ?
C9C C8X C9X 28.8(12) 2_675 . ?
C8C C8X C7X 87(3) 2_675 . ?
C9C C8X C7X 123.9(16) 2_675 . ?
C9X C8X C7X 121.0(13) . . ?
C8C C8X C7C 65(2) 2_675 2_675 ?
C9C C8X C7C 128.0(16) 2_675 2_675 ?
C9X C8X C7C 137.7(13) . 2_675 ?
C7X C8X C7C 22.8(7) . 2_675 ?
C8C C8X C10C 115(3) 2_675 2_675 ?
C9C C8X C10C 40.8(10) 2_675 2_675 ?
C9X C8X C10C 38.3(9) . 2_675 ?
C7X C8X C10C 86.4(11) . 2_675 ?
C7C C8X C10C 99.6(12) 2_675 2_675 ?
C8C C8X H8XA 55.6 2_675 . ?
C9C C8X H8XA 108.9 2_675 . ?
C9X C8X H8XA 119.5 . . ?
C7X C8X H8XA 119.5 . . ?
C7C C8X H8XA 100.6 2_675 . ?
C10C C8X H8XA 149.4 2_675 . ?
C9C C9X C10C 86(2) 2_675 2_675 ?
C9C C9X C8X 56(2) 2_675 . ?
C10C C9X C8X 101.8(14) 2_675 . ?
C9C C9X C10X 117(3) 2_675 . ?
C10C C9X C10X 31.4(10) 2_675 . ?
C8X C9X C10X 118.2(14) . . ?
C9C C9X C8C 41.8(18) 2_675 2_675 ?
C10C C9X C8C 100.0(14) 2_675 2_675 ?
C8X C9X C8C 14.7(7) . 2_675 ?
C10X C9X C8C 123.0(13) . 2_675 ?
C9C C9X H9XA 96.0 2_675 . ?
C10C C9X H9XA 130.0 2_675 . ?
C8X C9X H9XA 120.6 . . ?
C10X C9X H9XA 121.2 . . ?
C8C C9X H9XA 114.2 2_675 . ?
C10C C10X C9X 66(2) 2_675 . ?
C10C C10X C11X 86(2) 2_675 . ?
C9X C10X C11X 124.7(15) . . ?
C10C C10X C11C 60.1(19) 2_675 2_675 ?
C9X C10X C11C 106.7(14) . 2_675 ?
C11X C10X C11C 25.7(8) . 2_675 ?
C10C C10X C9C 47.0(18) 2_675 2_675 ?
C9X C10X C9C 18.7(9) . 2_675 ?
C11X C10X C9C 115.5(13) . 2_675 ?
C11C C10X C9C 93.2(12) 2_675 2_675 ?
C10C C10X H10D 122.5 2_675 . ?
C9X C10X H10D 118.1 . . ?
C11X C10X H10D 117.2 . . ?
C11C C10X H10D 131.3 2_675 . ?
C9C C10X H10D 124.5 2_675 . ?
C11C C11X C16C 83(2) 2_675 2_675 ?
C11C C11X C12X 50.8(18) 2_675 . ?
C16C C11X C12X 97.1(15) 2_675 . ?
C11C C11X C10X 96(2) 2_675 . ?
C16C C11X C10X 135.1(18) 2_675 . ?
C12X C11X C10X 116.8(13) . . ?
C11C C11X C16X 116(2) 2_675 . ?
C16C C11X C16X 33.3(10) 2_675 . ?
C12X C11X C16X 116.9(12) . . ?
C10X C11X C16X 126.3(17) . . ?
C11C C11X C10C 68.2(18) 2_675 2_675 ?
C16C C11X C10C 124.9(16) 2_675 2_675 ?
C12X C11X C10C 99.0(12) . 2_675 ?
C10X C11X C10C 27.7(9) . 2_675 ?
C16X C11X C10C 136.9(15) . 2_675 ?
C11C C11X C12C 37.0(15) 2_675 2_675 ?
C16C C11X C12C 95.7(15) 2_675 2_675 ?
C12X C11X C12C 14.1(8) . 2_675 ?
C10X C11X C12C 110.1(11) . 2_675 ?
C16X C11X C12C 121.7(13) . 2_675 ?
C10C C11X C12C 88.4(10) 2_675 2_675 ?
C12C C12X C11C 104(2) 2_675 2_675 ?
C12C C12X C11X 135(2) 2_675 . ?
C11C C12X C11X 31.4(12) 2_675 . ?
C12C C12X C13X 85(2) 2_675 . ?
C11C C12X C13X 120.2(15) 2_675 . ?
C11X C12X C13X 117.7(11) . . ?
C12C C12X C7X 54.6(17) 2_675 . ?
C11C C12X C7X 105.6(14) 2_675 . ?
C11X C12X C7X 116.8(11) . . ?
C13X C12X C7X 125.6(14) . . ?
C12C C12X C13C 63.2(19) 2_675 2_675 ?
C11C C12X C13C 122.6(16) 2_675 2_675 ?
C11X C12X C13C 132.9(12) . 2_675 ?
C13X C12X C13C 22.1(10) . 2_675 ?
C7X C12X C13C 107.7(13) . 2_675 ?
C12C C12X C7C 41.3(15) 2_675 2_675 ?
C11C C12X C7C 106.4(15) 2_675 2_675 ?
C11X C12X C7C 124.2(11) . 2_675 ?
C13X C12X C7C 116.7(14) . 2_675 ?
C7X C12X C7C 13.3(6) . 2_675 ?
C13C C12X C7C 97.0(11) 2_675 2_675 ?
C12C C12X C16C 120(2) 2_675 2_675 ?
C11C C12X C16C 43.0(9) 2_675 2_675 ?
C11X C12X C16C 41.1(10) . 2_675 ?
C13X C12X C16C 80.6(13) . 2_675 ?
C7X C12X C16C 148.4(12) . 2_675 ?
C13C C12X C16C 92.1(12) 2_675 2_675 ?
C7C C12X C16C 145.8(11) 2_675 2_675 ?
C13C C13X C14C 94(3) 2_675 2_675 ?
C13C C13X C14X 125(3) 2_675 . ?
C14C C13X C14X 31.0(14) 2_675 . ?
C13C C13X C12X 97(3) 2_675 . ?
C14C C13X C12X 135(2) 2_675 . ?
C14X C13X C12X 122.0(15) . . ?
C13C C13X C12C 71(2) 2_675 2_675 ?
C14C C13X C12C 134.9(19) 2_675 2_675 ?
C14X C13X C12C 139.0(16) . 2_675 ?
C12X C13X C12C 25.2(8) . 2_675 ?
C13C C13X C15C 120(3) 2_675 2_675 ?
C14C C13X C15C 40.8(12) 2_675 2_675 ?
C14X C13X C15C 29.8(11) . 2_675 ?
C12X C13X C15C 97.4(14) . 2_675 ?
C12C C13X C15C 109.8(15) 2_675 2_675 ?
C13C C13X H13D 43.6 2_675 . ?
C14C C13X H13D 99.1 2_675 . ?
C14X C13X H13D 119.5 . . ?
C12X C13X H13D 118.5 . . ?
C12C C13X H13D 98.1 2_675 . ?
C15C C13X H13D 139.7 2_675 . ?
C14C C14X C15C 97(3) 2_675 2_675 ?
C14C C14X C15X 132(3) 2_675 . ?
C15C C14X C15X 35.4(16) 2_675 . ?
C14C C14X C13X 58(2) 2_675 . ?
C15C C14X C13X 107.8(19) 2_675 . ?
C15X C14X C13X 119.7(15) . . ?
C14C C14X C13C 42.1(19) 2_675 2_675 ?
C15C C14X C13C 107(2) 2_675 2_675 ?
C15X C14X C13C 128.2(14) . 2_675 ?
C13X C14X C13C 16.3(9) . 2_675 ?
C14C C14X C16C 99(3) 2_675 2_675 ?
C15C C14X C16C 33.2(13) 2_675 2_675 ?
C15X C14X C16C 42.1(10) . 2_675 ?
C13X C14X C16C 80.8(13) . 2_675 ?
C13C C14X C16C 86.4(12) 2_675 2_675 ?
C14C C14X H14D 81.6 2_675 . ?
C15C C14X H14D 120.2 2_675 . ?
C15X C14X H14D 119.9 . . ?
C13X C14X H14D 120.4 . . ?
C13C C14X H14D 110.0 2_675 . ?
C16C C14X H14D 153.4 2_675 . ?
C15C C15X C14X 52(3) 2_675 . ?
C15C C15X C16X 104(3) 2_675 . ?
C14X C15X C16X 123.7(15) . . ?
C15C C15X C16C 70(2) 2_675 2_675 ?
C14X C15X C16C 100.9(15) . 2_675 ?
C16X C15X C16C 34.0(11) . 2_675 ?
C15C C15X C14C 35(2) 2_675 2_675 ?
C14X C15X C14C 16.7(10) . 2_675 ?
C16X C15X C14C 118.0(14) . 2_675 ?
C16C C15X C14C 89.4(14) 2_675 2_675 ?
C15C C15X H15D 113.9 2_675 . ?
C14X C15X H15D 118.4 . . ?
C16X C15X H15D 117.9 . . ?
C16C C15X H15D 132.6 2_675 . ?
C14C C15X H15D 121.5 2_675 . ?
C16C C16X C15X 77(2) 2_675 . ?
C16C C16X C11X 65.9(19) 2_675 . ?
C15X C16X C11X 120.0(15) . . ?
C16C C16X C15C 52(2) 2_675 2_675 ?
C15X C16X C15C 25.1(10) . 2_675 ?
C11X C16X C15C 102.8(13) . 2_675 ?
C16C C16X C11C 46.0(16) 2_675 2_675 ?
C15X C16X C11C 107.9(13) . 2_675 ?
C11X C16X C11C 19.9(8) . 2_675 ?
C15C C16X C11C 86.7(11) 2_675 2_675 ?
C16C C16X H16D 129.1 2_675 . ?
C15X C16X H16D 120.8 . . ?
C11X C16X H16D 119.2 . . ?
C15C C16X H16D 134.1 2_675 . ?
C11C C16X H16D 128.7 2_675 . ?
C17C C17X C6C 117(3) 2_675 2_675 ?
C17C C17X C6X 136(3) 2_675 . ?
C6C C17X C6X 18.9(8) 2_675 . ?
C17C C17X H17J 114.2 2_675 . ?
C6C C17X H17J 128.3 2_675 . ?
C6X C17X H17J 109.4 . . ?
C17C C17X H17K 52.7 2_675 . ?
C6C C17X H17K 98.9 2_675 . ?
C6X C17X H17K 107.8 . . ?
H17J C17X H17K 109.5 . . ?
C17C C17X H17L 58.3 2_675 . ?
C6C C17X H17L 99.9 2_675 . ?
C6X C17X H17L 111.1 . . ?
H17J C17X H17L 109.5 . . ?
H17K C17X H17L 109.5 . . ?
C2A N1A C4A 100.1(7) . . ?
C2A N1A Ni1 115.4(5) . . ?
C4A N1A Ni1 144.2(7) . . ?
C3A N2A C1A 125.4(9) . . ?
C3A N2A C2A 104.4(9) . . ?
C1A N2A C2A 129.8(9) . . ?
C5A N3A C6A 122.7(8) . . ?
C5A N3A Ni1 115.2(6) . . ?
C6A N3A Ni1 121.9(6) . . ?
C2B N1B C4B 104.4(9) . . ?
C2B N1B Ni1 114.7(8) . . ?
C4B N1B Ni1 140.8(7) . . ?
C3B N2B C2B 108.5(10) . . ?
C3B N2B C1B 123.4(10) . . ?
C2B N2B C1B 128.0(11) . . ?
C5B N3B C6B 117.3(8) . . ?
C5B N3B Ni1 112.0(7) . . ?
C6B N3B Ni1 130.7(6) . . ?
N1X Ni1 N1A 90.2(4) . . ?
N1X Ni1 N3X 84.2(6) . . ?
N1A Ni1 N3X 173.0(5) . . ?
N1X Ni1 N1B 93.3(6) . . ?
N1A Ni1 N1B 88.7(3) . . ?
N3X Ni1 N1B 95.8(5) . . ?
N1X Ni1 N3B 170.2(6) . . ?
N1A Ni1 N3B 95.0(3) . . ?
N3X Ni1 N3B 91.1(5) . . ?
N1B Ni1 N3B 78.6(4) . . ?
N1X Ni1 N3A 91.4(6) . . ?
N1A Ni1 N3A 78.5(3) . . ?
N3X Ni1 N3A 97.4(5) . . ?
N1B Ni1 N3A 166.4(3) . . ?
N3B Ni1 N3A 97.8(3) . . ?
N1X Ni1 N1C 4.1(9) . 2_675 ?
N1A Ni1 N1C 91.4(4) . 2_675 ?
N3X Ni1 N1C 83.3(6) . 2_675 ?
N1B Ni1 N1C 89.4(6) . 2_675 ?
N3B Ni1 N1C 166.2(5) . 2_675 ?
N3A Ni1 N1C 95.4(5) . 2_675 ?
N1X Ni1 N3C 70.9(5) . 2_675 ?
N1A Ni1 N3C 160.9(5) . 2_675 ?
N3X Ni1 N3C 13.5(4) . 2_675 ?
N1B Ni1 N3C 94.6(4) . 2_675 ?
N3B Ni1 N3C 104.1(4) . 2_675 ?
N3A Ni1 N3C 99.0(4) . 2_675 ?
N1C Ni1 N3C 69.9(5) 2_675 2_675 ?

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 -0.012 -0.022 -0.006 5298 2144 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        23.81
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1830341'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C216 H216 N36 Ni4, 5(Cl O4)'
_chemical_formula_sum            'C216 H216 Cl5 N36 Ni4 O20'
_chemical_formula_weight         4048.34
_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'
O O 0.0106 0.0060 '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'
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  '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                   22.4671(11)
_cell_length_b                   22.4671(11)
_cell_length_c                   22.4671(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11340.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1290
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      23.23

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4242
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_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            6250
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         23.23
_reflns_number_total             2670
_reflns_number_gt                1382
_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)+(0.0992P)²+4.9814P] 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   0.00(5)
_refine_ls_number_reflns         2670
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.0848(5) -0.0188(5) 0.3063(6) 0.102(4) Uani 1 1 d . . .
H1A H 0.0992 0.0086 0.3377 0.122 Uiso 1 1 calc R . .
H1B H 0.1050 -0.0576 0.3115 0.122 Uiso 1 1 calc R . .
C2 C 0.0167(5) -0.0269(4) 0.3119(6) 0.111(4) Uani 1 1 d . . .
H2A H 0.0027 -0.0521 0.2785 0.133 Uiso 1 1 calc R . .
H2B H 0.0082 -0.0487 0.3493 0.133 Uiso 1 1 calc R . .
C3 C 0.1147(4) 0.0632(4) 0.2308(5) 0.070(2) Uani 1 1 d . . .
C4 C 0.1002(5) -0.0268(5) 0.1960(7) 0.095(3) Uani 1 1 d . . .
H4 H 0.0926 -0.0683 0.1928 0.113 Uiso 1 1 calc R . .
C5 C 0.1145(4) 0.0129(6) 0.1497(6) 0.096(3) Uani 1 1 d . . .
H5 H 0.1164 0.0033 0.1086 0.115 Uiso 1 1 calc R . .
C6 C 0.1209(4) 0.1158(5) 0.2716(5) 0.082(3) Uani 1 1 d . . .
H6 H 0.1144 0.1135 0.3134 0.098 Uiso 1 1 calc R . .
C7 C 0.1381(5) 0.2151(5) 0.2827(5) 0.085(3) Uani 1 1 d . . .
H7 H 0.1753 0.2360 0.2702 0.102 Uiso 1 1 calc R . .
C8 C 0.0884(5) 0.2586(5) 0.2676(4) 0.074(2) Uani 1 1 d . . .
C9 C 0.0344(5) 0.2361(5) 0.2512(4) 0.082(3) Uani 1 1 d . . .
H9 H 0.0286 0.1942 0.2501 0.098 Uiso 1 1 calc R . .
C10 C -0.0149(5) 0.2765(6) 0.2353(5) 0.093(3) Uani 1 1 d . . .
H10 H -0.0517 0.2608 0.2217 0.112 Uiso 1 1 calc R . .
C11 C -0.0072(6) 0.3349(7) 0.2402(5) 0.109(4) Uani 1 1 d . . .
H11 H -0.0389 0.3613 0.2306 0.130 Uiso 1 1 calc R . .
C12 C 0.0482(5) 0.3578(5) 0.2597(4) 0.087(3) Uani 1 1 d . . .
C13 C 0.0933(5) 0.3212(5) 0.2737(5) 0.084(3) Uani 1 1 d . . .
C14 C 0.1456(5) 0.3504(5) 0.2941(4) 0.084(3) Uani 1 1 d . . .
H14 H 0.1796 0.3265 0.3018 0.100 Uiso 1 1 calc R . .
C15 C 0.1503(6) 0.4077(6) 0.3029(5) 0.108(4) Uani 1 1 d . . .
H15 H 0.1865 0.4241 0.3174 0.129 Uiso 1 1 calc R . .
C16 C 0.1047(9) 0.4425(7) 0.2916(9) 0.161(7) Uani 1 1 d . . .
H16 H 0.1090 0.4836 0.3006 0.193 Uiso 1 1 calc R . .
C17 C 0.0513(8) 0.4246(6) 0.2679(8) 0.154(7) Uani 1 1 d . . .
H17 H 0.0199 0.4510 0.2579 0.185 Uiso 1 1 calc R . .
C18 C 0.1443(5) 0.2077(5) 0.3475(5) 0.098(3) Uani 1 1 d . . .
H18A H 0.1771 0.1802 0.3559 0.147 Uiso 1 1 calc R . .
H18B H 0.1072 0.1915 0.3639 0.147 Uiso 1 1 calc R . .
H18C H 0.1526 0.2463 0.3658 0.147 Uiso 1 1 calc R . .
Cl1 Cl 1.0000 0.0000 0.0000 0.084(3) Uani 1 12 d S . .
Cl2 Cl 0.81912(12) 0.18088(12) 0.18088(12) 0.0859(13) Uani 1 3 d S . .
N1 N 0.1251(3) 0.0680(3) 0.1742(4) 0.073(2) Uani 1 1 d . . .
N2 N 0.0995(4) 0.0065(4) 0.2456(5) 0.089(2) Uani 1 1 d . . .
N3 N 0.1355(3) 0.1637(4) 0.2453(3) 0.071(2) Uani 1 1 d . . .
Ni1 Ni 0.15169(5) 0.15169(5) 0.15169(5) 0.0695(6) Uani 1 3 d S . .
O1 O 0.9651(15) 0.0190(11) 0.0533(10) 0.116(9) Uiso 0.33 1 d P . .
O2 O 0.7828(3) 0.2172(3) 0.2172(3) 0.105(4) Uani 1 3 d S . .
O3 O 0.8371(4) 0.2119(4) 0.1293(4) 0.126(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.514(13) . ?
C1 C2 1.548(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.42(2) 2 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.298(11) . ?
C3 N2 1.361(12) . ?
C3 C6 1.502(14) . ?
C4 N2 1.343(13) . ?
C4 C5 1.406(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.377(12) . ?
C5 H5 0.9500 . ?
C6 N3 1.271(12) . ?
C6 H6 0.9500 . ?
C7 N3 1.428(11) . ?
C7 C18 1.473(14) . ?
C7 C8 1.522(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.363(13) . ?
C8 C13 1.418(13) . ?
C9 C10 1.477(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.328(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.342(15) . ?
C12 C17 1.514(17) . ?
C13 C14 1.421(14) . ?
C14 C15 1.307(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.314(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl1 O1 1.49(2) . ?
Cl1 O1 1.49(2) 8_645 ?
Cl1 O1 1.49(2) 12_654 ?
Cl1 O1 1.49(2) 4 ?
Cl1 O1 1.49(2) 2_755 ?
Cl1 O1 1.49(2) 10_656 ?
Cl1 O1 1.49(2) 6_665 ?
Cl1 O1 1.49(2) 9_654 ?
Cl1 O1 1.49(2) 5_645 ?
Cl1 O1 1.49(2) 3_755 ?
Cl1 O1 1.49(2) 7_665 ?
Cl1 O1 1.49(2) 11_656 ?
Cl2 O3 1.412(8) 10_656 ?
Cl2 O3 1.412(8) 7_665 ?
Cl2 O3 1.412(8) . ?
Cl2 O2 1.414(13) . ?
N1 Ni1 2.036(8) . ?
N3 Ni1 2.152(7) . ?
Ni1 N1 2.036(8) 9 ?
Ni1 N1 2.036(8) 5 ?
Ni1 N3 2.152(7) 5 ?
Ni1 N3 2.152(7) 9 ?
O1 O1 0.94(3) 7_665 ?
O1 O1 0.94(3) 10_656 ?
O1 O1 1.78(5) 2_755 ?

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 109.5(10) . . ?
N2 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C2 C2 C1 114.8(11) 2 . ?
C2 C2 H2A 108.6 2 . ?
C1 C2 H2A 108.6 . . ?
C2 C2 H2B 108.6 2 . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 N2 111.2(9) . . ?
N1 C3 C6 121.1(10) . . ?
N2 C3 C6 127.7(11) . . ?
N2 C4 C5 105.2(10) . . ?
N2 C4 H4 127.4 . . ?
C5 C4 H4 127.4 . . ?
N1 C5 C4 108.4(11) . . ?
N1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
N3 C6 C3 113.9(9) . . ?
N3 C6 H6 123.0 . . ?
C3 C6 H6 123.0 . . ?
N3 C7 C18 119.6(10) . . ?
N3 C7 C8 111.0(9) . . ?
C18 C7 C8 111.3(8) . . ?
N3 C7 H7 104.5 . . ?
C18 C7 H7 104.5 . . ?
C8 C7 H7 104.5 . . ?
C9 C8 C13 117.7(10) . . ?
C9 C8 C7 118.3(9) . . ?
C13 C8 C7 123.9(10) . . ?
C8 C9 C10 120.3(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.4(11) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.8(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.9(11) . . ?
C13 C12 C17 123.0(12) . . ?
C11 C12 C17 115.9(14) . . ?
C12 C13 C8 121.7(11) . . ?
C12 C13 C14 114.6(10) . . ?
C8 C13 C14 123.7(11) . . ?
C15 C14 C13 124.7(11) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C14 C15 C16 119.6(14) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 125.6(15) . . ?
C15 C16 H16 117.2 . . ?
C17 C16 H16 117.2 . . ?
C16 C17 C12 112.2(15) . . ?
C16 C17 H17 123.9 . . ?
C12 C17 H17 123.9 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 Cl1 O1 87.6(16) . 8_645 ?
O1 Cl1 O1 119.993(17) . 12_654 ?
O1 Cl1 O1 36.8(13) 8_645 12_654 ?
O1 Cl1 O1 117(3) . 4 ?
O1 Cl1 O1 36.8(13) 8_645 4 ?
O1 Cl1 O1 36.8(13) 12_654 4 ?
O1 Cl1 O1 73(2) . 2_755 ?
O1 Cl1 O1 119.997(18) 8_645 2_755 ?
O1 Cl1 O1 110.0(14) 12_654 2_755 ?
O1 Cl1 O1 146.7(19) 4 2_755 ?
O1 Cl1 O1 36.8(13) . 10_656 ?
O1 Cl1 O1 110.0(14) 8_645 10_656 ?
O1 Cl1 O1 146.7(19) 12_654 10_656 ?
O1 Cl1 O1 119.997(17) 4 10_656 ?
O1 Cl1 O1 87.6(16) 2_755 10_656 ?
O1 Cl1 O1 120.001(17) . 6_665 ?
O1 Cl1 O1 146.7(19) 8_645 6_665 ?
O1 Cl1 O1 119.997(17) 12_654 6_665 ?
O1 Cl1 O1 110.0(14) 4 6_665 ?
O1 Cl1 O1 87.6(16) 2_755 6_665 ?
O1 Cl1 O1 87.6(16) 10_656 6_665 ?
O1 Cl1 O1 110.0(14) . 9_654 ?
O1 Cl1 O1 119.997(17) 8_645 9_654 ?
O1 Cl1 O1 117(3) 12_654 9_654 ?
O1 Cl1 O1 87.6(16) 4 9_654 ?
O1 Cl1 O1 119.997(17) 2_755 9_654 ?
O1 Cl1 O1 73(2) 10_656 9_654 ?
O1 Cl1 O1 36.8(13) 6_665 9_654 ?
O1 Cl1 O1 110.0(14) . 5_645 ?
O1 Cl1 O1 117(3) 8_645 5_645 ?
O1 Cl1 O1 87.6(16) 12_654 5_645 ?
O1 Cl1 O1 119.997(17) 4 5_645 ?
O1 Cl1 O1 36.8(13) 2_755 5_645 ?
O1 Cl1 O1 119.997(17) 10_656 5_645 ?
O1 Cl1 O1 73(2) 6_665 5_645 ?
O1 Cl1 O1 110.0(14) 9_654 5_645 ?
O1 Cl1 O1 146.7(19) . 3_755 ?
O1 Cl1 O1 110.0(14) 8_645 3_755 ?
O1 Cl1 O1 87.6(16) 12_654 3_755 ?
O1 Cl1 O1 73(2) 4 3_755 ?
O1 Cl1 O1 117(3) 2_755 3_755 ?
O1 Cl1 O1 110.0(14) 10_656 3_755 ?
O1 Cl1 O1 36.8(13) 6_665 3_755 ?
O1 Cl1 O1 36.8(13) 9_654 3_755 ?
O1 Cl1 O1 87.6(16) 5_645 3_755 ?
O1 Cl1 O1 36.8(13) . 7_665 ?
O1 Cl1 O1 73(2) 8_645 7_665 ?
O1 Cl1 O1 110.0(14) 12_654 7_665 ?
O1 Cl1 O1 87.6(16) 4 7_665 ?
O1 Cl1 O1 110.0(14) 2_755 7_665 ?
O1 Cl1 O1 36.8(13) 10_656 7_665 ?
O1 Cl1 O1 117(3) 6_665 7_665 ?
O1 Cl1 O1 87.6(16) 9_654 7_665 ?
O1 Cl1 O1 146.7(19) 5_645 7_665 ?
O1 Cl1 O1 119.997(18) 3_755 7_665 ?
O1 Cl1 O1 87.6(16) . 11_656 ?
O1 Cl1 O1 87.6(16) 8_645 11_656 ?
O1 Cl1 O1 73(2) 12_654 11_656 ?
O1 Cl1 O1 110.0(14) 4 11_656 ?
O1 Cl1 O1 36.8(13) 2_755 11_656 ?
O1 Cl1 O1 117(3) 10_656 11_656 ?
O1 Cl1 O1 110.0(14) 6_665 11_656 ?
O1 Cl1 O1 146.7(19) 9_654 11_656 ?
O1 Cl1 O1 36.8(13) 5_645 11_656 ?
O1 Cl1 O1 119.997(17) 3_755 11_656 ?
O1 Cl1 O1 119.997(17) 7_665 11_656 ?
O3 Cl2 O3 108.2(4) 10_656 7_665 ?
O3 Cl2 O3 108.2(4) 10_656 . ?
O3 Cl2 O3 108.2(4) 7_665 . ?
O3 Cl2 O2 110.8(4) 10_656 . ?
O3 Cl2 O2 110.8(4) 7_665 . ?
O3 Cl2 O2 110.8(4) . . ?
C3 N1 C5 106.5(9) . . ?
C3 N1 Ni1 111.9(7) . . ?
C5 N1 Ni1 141.5(9) . . ?
C4 N2 C3 108.5(10) . . ?
C4 N2 C1 122.8(10) . . ?
C3 N2 C1 128.7(10) . . ?
C6 N3 C7 114.9(8) . . ?
C6 N3 Ni1 113.1(6) . . ?
C7 N3 Ni1 132.0(7) . . ?
N1 Ni1 N1 91.8(4) . 9 ?
N1 Ni1 N1 91.8(4) . 5 ?
N1 Ni1 N1 91.8(4) 9 5 ?
N1 Ni1 N3 95.7(3) . 5 ?
N1 Ni1 N3 168.9(3) 9 5 ?
N1 Ni1 N3 79.8(3) 5 5 ?
N1 Ni1 N3 168.9(3) . 9 ?
N1 Ni1 N3 79.8(3) 9 9 ?
N1 Ni1 N3 95.7(3) 5 9 ?
N3 Ni1 N3 93.7(3) 5 9 ?
N1 Ni1 N3 79.8(3) . . ?
N1 Ni1 N3 95.7(3) 9 . ?
N1 Ni1 N3 168.9(3) 5 . ?
N3 Ni1 N3 93.7(3) 5 . ?
N3 Ni1 N3 93.7(3) 9 . ?
O1 O1 O1 59.997(9) 7_665 10_656 ?
O1 O1 Cl1 71.6(6) 7_665 . ?
O1 O1 Cl1 71.6(6) 10_656 . ?
O1 O1 O1 124.4(15) 7_665 2_755 ?
O1 O1 O1 93(4) 10_656 2_755 ?
Cl1 O1 O1 53.3(11) . 2_755 ?

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 0.500 439 58 ' '
2 0.000 0.500 0.500 439 58 ' '
3 0.000 0.500 0.000 439 58 ' '
4 0.500 0.500 0.000 439 58 ' '
5 0.500 0.000 0.500 439 58 ' '
6 0.500 0.000 0.000 439 58 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        23.23
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_23_sq
_database_code_depnum_ccdc_archive 'CCDC 1830342'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C228 H240 N36 Ni4'
_chemical_formula_sum            'C228 H240 N36 Ni4'
_chemical_formula_weight         3719.39

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-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                   23.8389(14)
_cell_length_b                   23.8389(14)
_cell_length_c                   23.8389(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13547(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1437
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      23.19

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8663
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         23.193
_diffrn_reflns_theta_full        23.193
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3211
_reflns_number_gt                1513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+4.9153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3211
_refine_ls_number_parameters     400
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2549
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C17 C 0.2888(14) 1.0090(13) 0.8666(10) 0.087(9) Uani 0.5 1 d D U P . .
H17A H 0.3211 0.9852 0.8626 0.104 Uiso 0.5 1 d R U P . .
H17B H 0.2928 1.0399 0.8411 0.104 Uiso 0.5 1 d R U P . .
C18 C 0.2889(14) 1.0284(10) 0.9262(9) 0.082(8) Uani 0.5 1 d D U P . .
H18A H 0.2591 1.0554 0.9276 0.099 Uiso 0.5 1 d R U P . .
H18B H 0.3231 1.0484 0.9332 0.099 Uiso 0.5 1 d R U P . .
C19 C 0.2899(18) 0.9817(17) 0.9707(12) 0.132(11) Uani 0.5 1 d D U P . .
H19A H 0.3170 0.9520 0.9676 0.158 Uiso 0.5 1 d R U P . .
H19B H 0.2534 0.9651 0.9672 0.158 Uiso 0.5 1 d R U P . .
C20 C 0.2753(16) 1.004(2) 1.0307(12) 0.163(12) Uani 0.5 1 d D U P . .
H20A H 0.2388 1.0038 1.0477 0.196 Uiso 0.5 1 d R U P . .
H20B H 0.2870 1.0419 1.0264 0.196 Uiso 0.5 1 d R U P . .
C21 C 0.3248(16) 0.998(2) 1.0708(16) 0.174(13) Uani 0.5 1 d D U P . .
H21A H 0.3622 1.0095 1.0607 0.209 Uiso 0.5 1 d R U P . .
H21B H 0.3220 0.9588 1.0646 0.209 Uiso 0.5 1 d R U P . .
C22 C 0.3138(16) 0.999(2) 1.1320(16) 0.144(13) Uani 0.5 1 d D U P . .
H22A H 0.3426 1.0241 1.1452 0.173 Uiso 0.5 1 d R U P . .
H22B H 0.3166 0.9646 1.1524 0.173 Uiso 0.5 1 d R U P . .
N1 N 0.1831(12) 0.9069(12) 0.8305(16) 0.057(7) Uani 0.5 1 d D U P . .
C1 C 0.2353(14) 0.9203(12) 0.8437(14) 0.069(9) Uani 0.5 1 d D U P . .
N2 N 0.2364(13) 0.9753(12) 0.8523(12) 0.077(8) Uani 0.5 1 d D U P . .
C2 C 0.1840(13) 0.9983(14) 0.8473(17) 0.078(9) Uani 0.5 1 d D U P . .
H2A H 0.1750 1.0374 0.8515 0.094 Uiso 0.5 1 d R U P . .
C3 C 0.1500(14) 0.9542(15) 0.8340(17) 0.082(9) Uani 0.5 1 d D U P . .
H3A H 0.1103 0.9563 0.8278 0.098 Uiso 0.5 1 d R U P . .
C4 C 0.2775(16) 0.8774(14) 0.846(2) 0.070(11) Uani 0.5 1 d D U P . .
H4A H 0.3148 0.8847 0.8597 0.084 Uiso 0.5 1 d R U P . .
N3 N 0.2657(13) 0.8303(12) 0.8289(19) 0.055(9) Uani 0.5 1 d D U P . .
C5 C 0.3062(12) 0.7850(12) 0.8305(14) 0.065(9) Uani 0.5 1 d D U P . .
H5A H 0.2993 0.7642 0.7968 0.078 Uiso 0.5 1 d R U P . .
C6 C 0.2973(10) 0.7445(12) 0.8770(13) 0.074(10) Uani 0.5 1 d D U P . .
C7 C 0.2816(16) 0.7607(16) 0.9295(15) 0.103(13) Uani 0.5 1 d D U P . .
H7A H 0.2771 0.8002 0.9360 0.124 Uiso 0.5 1 d R U P . .
C8 C 0.2737(18) 0.7220(17) 0.9754(15) 0.101(13) Uani 0.5 1 d D U P . .
H8A H 0.2678 0.7361 1.0127 0.121 Uiso 0.5 1 d R U P . .
C9 C 0.2772(16) 0.6653(17) 0.9652(15) 0.105(13) Uani 0.5 1 d D U P . .
H9A H 0.2664 0.6389 0.9936 0.126 Uiso 0.5 1 d R U P . .
C10 C 0.295(2) 0.6487(14) 0.9140(16) 0.102(12) Uani 0.5 1 d D U P . .
C11 C 0.302(2) 0.6879(12) 0.8678(17) 0.101(11) Uani 0.5 1 d D U P . .
C12 C 0.320(2) 0.6679(18) 0.8170(17) 0.115(14) Uani 0.5 1 d D U P . .
H12A H 0.3284 0.6938 0.7874 0.138 Uiso 0.5 1 d R U P . .
C13 C 0.332(2) 0.6115(18) 0.8113(19) 0.133(15) Uani 0.5 1 d D U P . .
H13A H 0.3405 0.5974 0.7745 0.159 Uiso 0.5 1 d R U P . .
C14 C 0.322(2) 0.5722(16) 0.856(2) 0.124(15) Uani 0.5 1 d D U P . .
H14A H 0.3299 0.5331 0.8508 0.149 Uiso 0.5 1 d R U P . .
C15 C 0.302(3) 0.5921(15) 0.9074(18) 0.120(14) Uani 0.5 1 d D U P . .
H15A H 0.2928 0.5666 0.9371 0.144 Uiso 0.5 1 d R U P . .
C16 C 0.3679(11) 0.8020(15) 0.8285(14) 0.053(9) Uani 0.5 1 d D U P . .
H16A H 0.3734 0.8276 0.7980 0.080 Uiso 0.5 1 d R U P . .
H16B H 0.3778 0.8200 0.8631 0.080 Uiso 0.5 1 d R U P . .
H16C H 0.3911 0.7695 0.8231 0.080 Uiso 0.5 1 d R U P . .
N1' N 0.1954(16) 1.0867(16) 1.162(2) 0.107(13) Uani 0.5 1 d D U P . .
C1' C 0.2497(16) 1.0801(14) 1.1558(17) 0.091(11) Uani 0.5 1 d D U P . .
N2' N 0.2570(15) 1.0262(14) 1.1446(15) 0.111(12) Uani 0.5 1 d D U P . .
C2' C 0.2080(16) 0.9964(17) 1.146(2) 0.108(13) Uani 0.5 1 d D U P . .
H2'A H 0.2034 0.9566 1.1425 0.130 Uiso 0.5 1 d R U P . .
C3' C 0.1677(16) 1.0365(19) 1.153(2) 0.113(14) Uani 0.5 1 d D U P . .
H3'A H 0.1278 1.0314 1.1516 0.135 Uiso 0.5 1 d R U P . .
C4' C 0.2878(15) 1.1263(13) 1.164(2) 0.078(12) Uani 0.5 1 d D U P . .
H4'A H 0.3274 1.1194 1.1650 0.094 Uiso 0.5 1 d R U P . .
N3' N 0.2680(17) 1.1740(12) 1.165(2) 0.081(12) Uani 0.5 1 d D U P . .
C5' C 0.3037(18) 1.2233(13) 1.1717(15) 0.095(12) Uani 0.5 1 d D U P . .
H5'A H 0.2917 1.2448 1.2036 0.114 Uiso 0.5 1 d R U P . .
C6' C 0.3010(11) 1.2601(11) 1.1201(13) 0.078(10) Uani 0.5 1 d D U P . .
C7' C 0.2941(14) 1.2352(13) 1.0690(12) 0.071(9) Uani 0.5 1 d D U P . .
H7'A H 0.2907 1.1951 1.0674 0.085 Uiso 0.5 1 d R U P . .
C8' C 0.2880(15) 1.2681(13) 1.0188(12) 0.067(9) Uani 0.5 1 d D U P . .
H8'A H 0.2824 1.2504 0.9830 0.081 Uiso 0.5 1 d R U P . .
C9' C 0.2937(13) 1.3246(13) 1.0254(11) 0.071(8) Uani 0.5 1 d D U P . .
H9'A H 0.2896 1.3472 0.9923 0.085 Uiso 0.5 1 d R U P . .
C10' C 0.301(2) 1.3515(11) 1.0745(12) 0.076(9) Uani 0.5 1 d D U P . .
C11' C 0.307(2) 1.3171(10) 1.1252(11) 0.073(9) Uani 0.5 1 d D U P . .
C12' C 0.3178(18) 1.3457(11) 1.1741(11) 0.057(7) Uani 0.5 1 d D U P . .
H12B H 0.3213 1.3245 1.2082 0.068 Uiso 0.5 1 d R U P . .
C13' C 0.3227(16) 1.4032(11) 1.1768(12) 0.067(8) Uani 0.5 1 d D U P . .
H13B H 0.3316 1.4213 1.2117 0.081 Uiso 0.5 1 d R U P . .
C14' C 0.315(2) 1.4372(12) 1.1274(13) 0.076(9) Uani 0.5 1 d D U P . .
H14B H 0.3191 1.4772 1.1289 0.092 Uiso 0.5 1 d R U P . .
C15' C 0.303(2) 1.4092(12) 1.0774(13) 0.086(10) Uani 0.5 1 d D U P . .
H15B H 0.2964 1.4306 1.0440 0.103 Uiso 0.5 1 d R U P . .
C16' C 0.3653(18) 1.2112(19) 1.184(2) 0.110(16) Uani 0.5 1 d D U P . .
H16D H 0.3700 1.1882 1.2164 0.165 Uiso 0.5 1 d R U P . .
H16E H 0.3781 1.1911 1.1512 0.165 Uiso 0.5 1 d R U P . .
H16F H 0.3867 1.2450 1.1879 0.165 Uiso 0.5 1 d R U P . .
Ni1 Ni 0.17641(8) 0.82359(8) 0.82359(8) 0.0814(11) Uani 1 3 d S T P . .


_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
C17 C22 0.63(5) 4_577 ?
C17 N2' 1.16(5) 4_577 ?
C17 C18 1.49(2) . ?
C17 N2 1.52(3) . ?
C17 C21 1.73(5) 4_577 ?
C17 C2' 1.95(5) 4_577 ?
C17 H17A 0.9601 . ?
C17 H17B 0.9601 . ?
C18 C21 1.07(5) 4_577 ?
C18 C20 1.32(5) 4_577 ?
C18 C19 1.54(3) . ?
C18 C22 1.65(5) 4_577 ?
C18 H18A 0.9602 . ?
C18 H18B 0.9598 . ?
C19 C20 0.50(8) 4_577 ?
C19 C21 1.38(5) 4_577 ?
C19 C20 1.56(2) . ?
C19 C19 1.65(7) 4_577 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9599 . ?
C20 C19 0.50(8) 4_577 ?
C20 C18 1.32(5) 4_577 ?
C20 C20 1.47(6) 4_577 ?
C20 C21 1.52(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9599 . ?
C21 C18 1.07(5) 4_577 ?
C21 C19 1.38(5) 4_577 ?
C21 C22 1.48(2) . ?
C21 C17 1.73(5) 4_577 ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C22 C17 0.63(5) 4_577 ?
C22 N2' 1.53(3) . ?
C22 C18 1.65(5) 4_577 ?
C22 H22A 0.9599 . ?
C22 H22B 0.9601 . ?
N1 N1' 0.37(5) 4_577 ?
N1 C1 1.32(2) . ?
N1 C3 1.38(2) . ?
N1 C3' 1.46(6) 4_577 ?
N1 C1' 1.65(5) 4_577 ?
N1 Ni1 2.00(3) . ?
C1 C1' 0.35(5) 4_577 ?
C1 N1' 0.98(6) 4_577 ?
C1 N2 1.33(2) . ?
C1 N2' 1.41(5) 4_577 ?
C1 C4 1.44(3) . ?
C1 C4' 1.68(5) 4_577 ?
C1 C3' 1.91(6) 4_577 ?
N2 N2' 0.50(4) 4_577 ?
N2 C2' 0.96(5) 4_577 ?
N2 C2 1.37(3) . ?
N2 C1' 1.37(5) 4_577 ?
N2 C3' 1.67(5) 4_577 ?
N2 N1' 1.81(5) 4_577 ?
C2 C2' 0.61(4) 4_577 ?
C2 C3' 0.92(6) 4_577 ?
C2 C3 1.36(3) . ?
C2 N2' 1.85(5) 4_577 ?
C2 H2A 0.9599 . ?
C3 C3' 0.57(5) 4_577 ?
C3 N1' 1.46(6) 4_577 ?
C3 C2' 1.87(6) 4_577 ?
C3 H3A 0.9600 . ?
C4 C4' 0.36(7) 4_577 ?
C4 C1' 1.21(5) 4_577 ?
C4 N3 1.23(2) . ?
C4 N3' 1.28(6) 4_577 ?
C4 H4A 0.9599 . ?
N3 N3' 0.18(7) 4_577 ?
N3 C4' 1.17(6) 4_577 ?
N3 C5 1.45(2) . ?
N3 C5' 1.56(5) 4_577 ?
N3 Ni1 2.14(3) . ?
C5 C5' 0.21(6) 4_577 ?
C5 N3' 1.34(5) 4_577 ?
C5 C16' 1.45(6) 4_577 ?
C5 C6 1.48(2) . ?
C5 C16 1.53(2) . ?
C5 C6' 1.60(5) 4_577 ?
C5 H5A 0.9601 . ?
C6 C6' 0.16(5) 4_577 ?
C6 C5' 1.40(5) 4_577 ?
C6 C7 1.36(2) . ?
C6 C11 1.37(2) . ?
C6 C7' 1.38(5) 4_577 ?
C6 C11' 1.49(4) 4_577 ?
C7 C7' 0.31(6) 4_577 ?
C7 C6' 1.36(6) 4_577 ?
C7 C8 1.44(2) . ?
C7 C8' 1.42(6) 4_577 ?
C7 H7A 0.9601 . ?
C8 C8' 0.44(6) 4_577 ?
C8 C9' 1.21(6) 4_577 ?
C8 C9 1.38(2) . ?
C8 C7' 1.55(6) 4_577 ?
C8 H8A 0.9599 . ?
C9 C9' 0.51(5) 4_577 ?
C9 C10' 1.17(6) 4_577 ?
C9 C10 1.35(2) . ?
C9 C8' 1.65(6) 4_577 ?
C9 H9A 0.9601 . ?
C10 C10' 0.31(7) 4_577 ?
C10 C11' 1.27(5) 4_577 ?
C10 C15 1.37(2) . ?
C10 C15' 1.41(5) 4_577 ?
C10 C11 1.45(3) . ?
C10 C9' 1.58(5) 4_577 ?
C11 C11' 0.23(7) 4_577 ?
C11 C6' 1.27(5) 4_577 ?
C11 C12' 1.34(5) 4_577 ?
C11 C12 1.37(2) . ?
C11 C10' 1.67(6) 4_577 ?
C12 C12' 0.39(5) 4_577 ?
C12 C13 1.38(2) . ?
C12 C11' 1.46(6) 4_577 ?
C12 C13' 1.70(6) 4_577 ?
C12 H12A 0.9600 . ?
C13 C13' 0.50(5) 4_577 ?
C13 C12' 1.13(6) 4_577 ?
C13 C14 1.44(2) . ?
C13 C14' 1.91(6) 4_577 ?
C13 H13A 0.9599 . ?
C14 C14' 0.49(6) 4_577 ?
C14 C13' 0.98(6) 4_577 ?
C14 C15 1.39(2) . ?
C14 C15' 1.71(6) 4_577 ?
C14 H14A 0.9602 . ?
C15 C15' 0.36(6) 4_577 ?
C15 C14' 1.12(6) 4_577 ?
C15 C10' 1.41(5) 4_577 ?
C15 H15A 0.9601 . ?
C16 C16' 0.43(8) 4_577 ?
C16 C5' 1.65(6) 4_577 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
N1' N1 0.37(5) 4_577 ?
N1' C1 0.98(6) 4_577 ?
N1' C1' 1.31(3) . ?
N1' C3' 1.39(3) . ?
N1' C3 1.46(6) 4_577 ?
N1' N2 1.81(5) 4_577 ?
N1' Ni1 2.21(4) 4_577 ?
C1' C1 0.35(5) 4_577 ?
C1' C4 1.21(5) 4_577 ?
C1' N2' 1.32(2) . ?
C1' N2 1.37(5) 4_577 ?
C1' C4' 1.44(3) . ?
C1' N1 1.65(5) 4_577 ?
N2' N2 0.50(4) 4_577 ?
N2' C17 1.16(5) 4_577 ?
N2' C2' 1.37(3) . ?
N2' C1 1.41(5) 4_577 ?
N2' C2 1.85(5) 4_577 ?
C2' C2 0.61(4) 4_577 ?
C2' N2 0.96(5) 4_577 ?
C2' C3' 1.36(3) . ?
C2' C3 1.87(6) 4_577 ?
C2' C17 1.95(5) 4_577 ?
C2' H2'A 0.9602 . ?
C3' C3 0.57(5) 4_577 ?
C3' C2 0.92(6) 4_577 ?
C3' N1 1.46(6) 4_577 ?
C3' N2 1.67(5) 4_577 ?
C3' C1 1.91(6) 4_577 ?
C3' H3'A 0.9600 . ?
C4' C4 0.36(7) 4_577 ?
C4' N3 1.17(6) 4_577 ?
C4' N3' 1.23(2) . ?
C4' C1 1.68(5) 4_577 ?
C4' H4'A 0.9599 . ?
N3' N3 0.18(7) 4_577 ?
N3' C4 1.28(6) 4_577 ?
N3' C5 1.34(5) 4_577 ?
N3' C5' 1.46(2) . ?
N3' Ni1 2.20(4) 4_577 ?
C5' C5 0.21(6) 4_577 ?
C5' C6 1.40(5) 4_577 ?
C5' C6' 1.51(2) . ?
C5' C16' 1.52(2) . ?
C5' N3 1.56(5) 4_577 ?
C5' C16 1.65(6) 4_577 ?
C5' H5'A 0.9599 . ?
C6' C6 0.16(5) 4_577 ?
C6' C11 1.27(5) 4_577 ?
C6' C7 1.36(6) 4_577 ?
C6' C7' 1.36(2) . ?
C6' C11' 1.371(19) . ?
C6' C5 1.60(5) 4_577 ?
C7' C7 0.31(6) 4_577 ?
C7' C6 1.38(5) 4_577 ?
C7' C8' 1.44(2) . ?
C7' C8 1.55(6) 4_577 ?
C7' H7'A 0.9600 . ?
C8' C8 0.44(6) 4_577 ?
C8' C9' 1.36(2) . ?
C8' C7 1.42(6) 4_577 ?
C8' C9 1.65(6) 4_577 ?
C8' H8'A 0.9601 . ?
C9' C9 0.51(5) 4_577 ?
C9' C8 1.21(6) 4_577 ?
C9' C10' 1.346(19) . ?
C9' C10 1.58(5) 4_577 ?
C9' H9'A 0.9598 . ?
C10' C10 0.31(7) 4_577 ?
C10' C9 1.17(6) 4_577 ?
C10' C15' 1.38(2) . ?
C10' C15 1.41(5) 4_577 ?
C10' C11' 1.47(2) . ?
C10' C11 1.67(6) 4_577 ?
C11' C11 0.23(7) 4_577 ?
C11' C10 1.27(5) 4_577 ?
C11' C12' 1.378(19) . ?
C11' C12 1.46(6) 4_577 ?
C11' C6 1.49(4) 4_577 ?
C12' C12 0.39(5) 4_577 ?
C12' C13 1.13(6) 4_577 ?
C12' C11 1.34(5) 4_577 ?
C12' C13' 1.38(2) . ?
C12' H12B 0.9601 . ?
C13' C13 0.50(5) 4_577 ?
C13' C14 0.98(6) 4_577 ?
C13' C14' 1.44(2) . ?
C13' C12 1.70(6) 4_577 ?
C13' H13B 0.9599 . ?
C14' C14 0.49(6) 4_577 ?
C14' C15 1.12(6) 4_577 ?
C14' C15' 1.39(2) . ?
C14' C13 1.91(6) 4_577 ?
C14' H14B 0.9601 . ?
C15' C15 0.36(6) 4_577 ?
C15' C10 1.41(5) 4_577 ?
C15' C14 1.71(6) 4_577 ?
C15' H15B 0.9599 . ?
C16' C16 0.43(8) 4_577 ?
C16' C5 1.45(6) 4_577 ?
C16' H16D 0.9599 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9599 . ?
Ni1 N1 2.00(3) 7_665 ?
Ni1 N1 2.00(3) 10_656 ?
Ni1 N3 2.14(3) 7_665 ?
Ni1 N3 2.14(3) 10_656 ?
Ni1 N3' 2.20(4) 4_577 ?
Ni1 N3' 2.20(4) 11_476 ?
Ni1 N3' 2.20(4) 6_467 ?
Ni1 N1' 2.21(4) 4_577 ?
Ni1 N1' 2.21(4) 6_467 ?
Ni1 N1' 2.21(4) 11_476 ?

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
C22 C17 N2' 114(7) 4_577 4_577 ?
C22 C17 C18 92(5) 4_577 . ?
N2' C17 C18 116(3) 4_577 . ?
C22 C17 N2 129(6) 4_577 . ?
N2' C17 N2 15(2) 4_577 . ?
C18 C17 N2 112(2) . . ?
C22 C17 C21 57(4) 4_577 4_577 ?
N2' C17 C21 117(4) 4_577 4_577 ?
C18 C17 C21 37.9(18) . 4_577 ?
N2 C17 C21 123(3) . 4_577 ?
C22 C17 C2' 157(7) 4_577 4_577 ?
N2' C17 C2' 43(2) 4_577 4_577 ?
C18 C17 C2' 100(3) . 4_577 ?
N2 C17 C2' 28.6(17) . 4_577 ?
C21 C17 C2' 128(3) 4_577 4_577 ?
C22 C17 H17A 20.2 4_577 . ?
N2' C17 H17A 94.3 4_577 . ?
C18 C17 H17A 105.9 . . ?
N2 C17 H17A 108.9 . . ?
C21 C17 H17A 68.1 4_577 . ?
C2' C17 H17A 137.3 4_577 . ?
C22 C17 H17B 100.2 4_577 . ?
N2' C17 H17B 118.2 4_577 . ?
C18 C17 H17B 111.4 . . ?
N2 C17 H17B 110.2 . . ?
C21 C17 H17B 125.1 4_577 . ?
C2' C17 H17B 92.8 4_577 . ?
H17A C17 H17B 108.0 . . ?
C21 C18 C20 78(3) 4_577 4_577 ?
C21 C18 C17 83(3) 4_577 . ?
C20 C18 C17 124(3) 4_577 . ?
C21 C18 C19 61(3) 4_577 . ?
C20 C18 C19 18(3) 4_577 . ?
C17 C18 C19 116(2) . . ?
C21 C18 C22 62(2) 4_577 4_577 ?
C20 C18 C22 121(4) 4_577 4_577 ?
C17 C18 C22 22.5(19) . 4_577 ?
C19 C18 C22 107(3) . 4_577 ?
C21 C18 H18A 172.1 4_577 . ?
C20 C18 H18A 100.3 4_577 . ?
C17 C18 H18A 103.8 . . ?
C19 C18 H18A 118.3 . . ?
C22 C18 H18A 124.4 4_577 . ?
C21 C18 H18B 66.8 4_577 . ?
C20 C18 H18B 111.2 4_577 . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 103.1 . . ?
C22 C18 H18B 92.2 4_577 . ?
H18A C18 H18B 106.9 . . ?
C20 C19 C21 98(7) 4_577 4_577 ?
C20 C19 C18 55(6) 4_577 . ?
C21 C19 C18 43(2) 4_577 . ?
C20 C19 C20 70(7) 4_577 . ?
C21 C19 C20 133(3) 4_577 . ?
C18 C19 C20 113(2) . . ?
C20 C19 C19 71(8) 4_577 4_577 ?
C21 C19 C19 115(4) 4_577 4_577 ?
C18 C19 C19 102(3) . 4_577 ?
C20 C19 C19 17(2) . 4_577 ?
C20 C19 H19A 171.7 4_577 . ?
C21 C19 H19A 78.0 4_577 . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 117.7 . . ?
C19 C19 H19A 117.0 4_577 . ?
C20 C19 H19B 69.5 4_577 . ?
C21 C19 H19B 129.0 4_577 . ?
C18 C19 H19B 103.0 . . ?
C20 C19 H19B 90.8 . . ?
C19 C19 H19B 106.9 4_577 . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C18 107(7) 4_577 4_577 ?
C19 C20 C20 91(6) 4_577 4_577 ?
C18 C20 C20 135(6) 4_577 4_577 ?
C19 C20 C21 63(6) 4_577 . ?
C18 C20 C21 44(2) 4_577 . ?
C20 C20 C21 127.9(19) 4_577 . ?
C19 C20 C19 91(8) 4_577 . ?
C18 C20 C19 118(3) 4_577 . ?
C20 C20 C19 19(3) 4_577 . ?
C21 C20 C19 112(3) . . ?
C19 C20 H20A 131.2 4_577 . ?
C18 C20 H20A 84.1 4_577 . ?
C20 C20 H20A 114.9 4_577 . ?
C21 C20 H20A 115.9 . . ?
C19 C20 H20A 126.3 . . ?
C19 C20 H20B 27.8 4_577 . ?
C18 C20 H20B 124.0 4_577 . ?
C20 C20 H20B 90.3 4_577 . ?
C21 C20 H20B 85.3 . . ?
C19 C20 H20B 99.0 . . ?
H20A C20 H20B 107.5 . . ?
C18 C21 C19 77(3) 4_577 4_577 ?
C18 C21 C22 78(4) 4_577 . ?
C19 C21 C22 127(3) 4_577 . ?
C18 C21 C20 58(3) 4_577 . ?
C19 C21 C20 19(3) 4_577 . ?
C22 C21 C20 119(2) . . ?
C18 C21 C17 59(2) 4_577 4_577 ?
C19 C21 C17 111(3) 4_577 4_577 ?
C22 C21 C17 21(2) . 4_577 ?
C20 C21 C17 99(2) . 4_577 ?
C18 C21 H21A 157.3 4_577 . ?
C19 C21 H21A 106.7 4_577 . ?
C22 C21 H21A 114.0 . . ?
C20 C21 H21A 122.7 . . ?
C17 C21 H21A 134.8 4_577 . ?
C18 C21 H21B 50.6 4_577 . ?
C19 C21 H21B 100.7 4_577 . ?
C22 C21 H21B 98.6 . . ?
C20 C21 H21B 85.8 . . ?
C17 C21 H21B 89.8 4_577 . ?
H21A C21 H21B 107.3 . . ?
C17 C22 C21 103(5) 4_577 . ?
C17 C22 N2' 44(5) 4_577 . ?
C21 C22 N2' 111(2) . . ?
C17 C22 C18 65(5) 4_577 4_577 ?
C21 C22 C18 40(2) . 4_577 ?
N2' C22 C18 91(2) . 4_577 ?
C17 C22 H22A 148.4 4_577 . ?
C21 C22 H22A 101.8 . . ?
N2' C22 H22A 108.0 . . ?
C18 C22 H22A 141.4 4_577 . ?
C17 C22 H22B 76.8 4_577 . ?
C21 C22 H22B 118.5 . . ?
N2' C22 H22B 108.8 . . ?
C18 C22 H22B 96.3 4_577 . ?
H22A C22 H22B 108.3 . . ?
N1' N1 C1 19(10) 4_577 . ?
N1' N1 C3 95(10) 4_577 . ?
C1 N1 C3 109(2) . . ?
N1' N1 C3' 72(9) 4_577 4_577 ?
C1 N1 C3' 87(3) . 4_577 ?
C3 N1 C3' 23.1(19) . 4_577 ?
N1' N1 C1' 22(9) 4_577 4_577 ?
C1 N1 C1' 4.0(19) . 4_577 ?
C3 N1 C1' 113(2) . 4_577 ?
C3' N1 C1' 91(3) 4_577 4_577 ?
N1' N1 Ni1 121(10) 4_577 . ?
C1 N1 Ni1 109.5(18) . . ?
C3 N1 Ni1 141(2) . . ?
C3' N1 Ni1 158(3) 4_577 . ?
C1' N1 Ni1 106(2) 4_577 . ?
C1' C1 N1' 167(10) 4_577 4_577 ?
C1' C1 N1 160(9) 4_577 . ?
N1' C1 N1 7(4) 4_577 . ?
C1' C1 N2 90(8) 4_577 . ?
N1' C1 N2 102(4) 4_577 . ?
N1 C1 N2 107(2) . . ?
C1' C1 N2' 70(8) 4_577 4_577 ?
N1' C1 N2' 123(5) 4_577 4_577 ?
N1 C1 N2' 128(3) . 4_577 ?
N2 C1 N2' 20.7(19) . 4_577 ?
C1' C1 C4 44(9) 4_577 . ?
N1' C1 C4 125(4) 4_577 . ?
N1 C1 C4 120(2) . . ?
N2 C1 C4 133(2) . . ?
N2' C1 C4 112(3) 4_577 . ?
C1' C1 C4' 41(7) 4_577 4_577 ?
N1' C1 C4' 127(4) 4_577 4_577 ?
N1 C1 C4' 121(3) . 4_577 ?
N2 C1 C4' 131(3) . 4_577 ?
N2' C1 C4' 110(3) 4_577 4_577 ?
C4 C1 C4' 9(3) . 4_577 ?
C1' C1 C3' 149(9) 4_577 4_577 ?
N1' C1 C3' 44(3) 4_577 4_577 ?
N1 C1 C3' 49(2) . 4_577 ?
N2 C1 C3' 59(2) . 4_577 ?
N2' C1 C3' 79(3) 4_577 4_577 ?
C4 C1 C3' 166(3) . 4_577 ?
C4' C1 C3' 170(3) 4_577 4_577 ?
N2' N2 C2' 138(8) 4_577 4_577 ?
N2' N2 C1 88(6) 4_577 . ?
C2' N2 C1 133(4) 4_577 . ?
N2' N2 C2 160(6) 4_577 . ?
C2' N2 C2 22(3) 4_577 . ?
C1 N2 C2 111(2) . . ?
N2' N2 C1' 74(5) 4_577 4_577 ?
C2' N2 C1' 148(5) 4_577 4_577 ?
C1 N2 C1' 15(2) . 4_577 ?
C2 N2 C1' 126(3) . 4_577 ?
N2' N2 C17 36(6) 4_577 . ?
C2' N2 C17 102(3) 4_577 . ?
C1 N2 C17 125(2) . . ?
C2 N2 C17 123.8(18) . . ?
C1' N2 C17 110(3) 4_577 . ?
N2' N2 C3' 166(8) 4_577 4_577 ?
C2' N2 C3' 55(3) 4_577 4_577 ?
C1 N2 C3' 79(3) . 4_577 ?
C2 N2 C3' 33(2) . 4_577 ?
C1' N2 C3' 93(3) 4_577 4_577 ?
C17 N2 C3' 156(3) . 4_577 ?
N2' N2 N1' 120(6) 4_577 4_577 ?
C2' N2 N1' 101(4) 4_577 4_577 ?
C1 N2 N1' 32(2) . 4_577 ?
C2 N2 N1' 79(2) . 4_577 ?
C1' N2 N1' 46.4(18) 4_577 4_577 ?
C17 N2 N1' 157(3) . 4_577 ?
C3' N2 N1' 46.8(15) 4_577 4_577 ?
C2' C2 C3' 126(8) 4_577 4_577 ?
C2' C2 C3 141(5) 4_577 . ?
C3' C2 C3 18(4) 4_577 . ?
C2' C2 N2 37(5) 4_577 . ?
C3' C2 N2 91(4) 4_577 . ?
C3 C2 N2 105(2) . . ?
C2' C2 N2' 31(4) 4_577 4_577 ?
C3' C2 N2' 96(4) 4_577 4_577 ?
C3 C2 N2' 110(2) . 4_577 ?
N2 C2 N2' 5.2(16) . 4_577 ?
C2' C2 H2A 89.3 4_577 . ?
C3' C2 H2A 141.6 4_577 . ?
C3 C2 H2A 129.7 . . ?
N2 C2 H2A 125.6 . . ?
N2' C2 H2A 120.4 4_577 . ?
C3' C3 C2 30(7) 4_577 . ?
C3' C3 N1 86(6) 4_577 . ?
C2 C3 N1 108(2) . . ?
C3' C3 N1' 71(6) 4_577 4_577 ?
C2 C3 N1' 94(3) . 4_577 ?
N1 C3 N1' 15(2) . 4_577 ?
C3' C3 C2' 23(7) 4_577 4_577 ?
C2 C3 C2' 11.7(17) . 4_577 ?
N1 C3 C2' 96(2) . 4_577 ?
N1' C3 C2' 82(3) 4_577 4_577 ?
C3' C3 H3A 142.4 4_577 . ?
C2 C3 H3A 125.6 . . ?
N1 C3 H3A 126.6 . . ?
N1' C3 H3A 140.8 4_577 . ?
C2' C3 H3A 137.3 4_577 . ?
C4' C4 C1' 124(10) 4_577 4_577 ?
C4' C4 N3 73(10) 4_577 . ?
C1' C4 N3 129(4) 4_577 . ?
C4' C4 N3' 75(9) 4_577 4_577 ?
C1' C4 N3' 134(5) 4_577 4_577 ?
N3 C4 N3' 8(4) . 4_577 ?
C4' C4 C1 129(10) 4_577 . ?
C1' C4 C1 11(3) 4_577 . ?
N3 C4 C1 118(3) . . ?
N3' C4 C1 123(4) 4_577 . ?
C4' C4 H4A 68.7 4_577 . ?
C1' C4 H4A 111.5 4_577 . ?
N3 C4 H4A 119.4 . . ?
N3' C4 H4A 114.3 4_577 . ?
C1 C4 H4A 122.2 . . ?
N3' N3 C4' 104(10) 4_577 4_577 ?
N3' N3 C4 101(10) 4_577 . ?
C4' N3 C4 17(4) 4_577 . ?
N3' N3 C5 50(10) 4_577 . ?
C4' N3 C5 111(3) 4_577 . ?
C4 N3 C5 121(2) . . ?
N3' N3 C5' 51(10) 4_577 4_577 ?
C4' N3 C5' 118(4) 4_577 4_577 ?
C4 N3 C5' 128(3) . 4_577 ?
C5 N3 C5' 7(3) . 4_577 ?
N3' N3 Ni1 108(10) 4_577 . ?
C4' N3 Ni1 121(3) 4_577 . ?
C4 N3 Ni1 108(2) . . ?
C5 N3 Ni1 127.6(17) . . ?
C5' N3 Ni1 121(3) 4_577 . ?
C5' C5 N3' 120(10) 4_577 4_577 ?
C5' C5 C16' 106(10) 4_577 4_577 ?
N3' C5 C16' 129(4) 4_577 4_577 ?
C5' C5 N3 119(10) 4_577 . ?
N3' C5 N3 6(4) 4_577 . ?
C16' C5 N3 126(3) 4_577 . ?
C5' C5 C6 63(10) 4_577 . ?
N3' C5 C6 109(3) 4_577 . ?
C16' C5 C6 111(3) 4_577 . ?
N3 C5 C6 114.1(17) . . ?
C5' C5 C16 121(10) 4_577 . ?
N3' C5 C16 118(3) 4_577 . ?
C16' C5 C16 16(3) 4_577 . ?
N3 C5 C16 116.4(17) . . ?
C6 C5 C16 109.5(15) . . ?
C5' C5 C6' 63(10) 4_577 4_577 ?
N3' C5 C6' 113(4) 4_577 4_577 ?
C16' C5 C6' 107(3) 4_577 4_577 ?
N3 C5 C6' 118(2) . 4_577 ?
C6 C5 C6' 4.0(17) . 4_577 ?
C16 C5 C6' 106(2) . 4_577 ?
C5' C5 H5A 42.3 4_577 . ?
N3' C5 H5A 108.7 4_577 . ?
C16' C5 H5A 90.2 4_577 . ?
N3 C5 H5A 104.3 . . ?
C6 C5 H5A 105.4 . . ?
C16 C5 H5A 106.1 . . ?
C6' C5 H5A 104.9 4_577 . ?
C6' C6 C5' 134(10) 4_577 4_577 ?
C6' C6 C7 87(10) 4_577 . ?
C5' C6 C7 130(3) 4_577 . ?
C6' C6 C11 48(10) 4_577 . ?
C5' C6 C11 113(3) 4_577 . ?
C7 C6 C11 117(2) . . ?
C6' C6 C7' 82(10) 4_577 4_577 ?
C5' C6 C7' 126(3) 4_577 4_577 ?
C7 C6 C7' 13(3) . 4_577 ?
C11 C6 C7' 120(3) . 4_577 ?
C6' C6 C5 135(10) 4_577 . ?
C5' C6 C5 8(3) 4_577 . ?
C7 C6 C5 122.7(18) . . ?
C11 C6 C5 120.6(18) . . ?
C7' C6 C5 118(3) 4_577 . ?
C6' C6 C11' 41(10) 4_577 4_577 ?
C5' C6 C11' 120(3) 4_577 4_577 ?
C7 C6 C11' 111(2) . 4_577 ?
C11 C6 C11' 8(3) . 4_577 ?
C7' C6 C11' 113(3) 4_577 4_577 ?
C5 C6 C11' 127(2) . 4_577 ?
C7' C7 C6' 83(10) 4_577 4_577 ?
C7' C7 C6 86(10) 4_577 . ?
C6' C7 C6 7(2) 4_577 . ?
C7' C7 C8 104(10) 4_577 . ?
C6' C7 C8 118(3) 4_577 . ?
C6 C7 C8 123(2) . . ?
C7' C7 C8' 88(10) 4_577 4_577 ?
C6' C7 C8' 123(4) 4_577 4_577 ?
C6 C7 C8' 129(3) . 4_577 ?
C8 C7 C8' 17(3) . 4_577 ?
C7' C7 H7A 77.5 4_577 . ?
C6' C7 H7A 122.3 4_577 . ?
C6 C7 H7A 117.2 . . ?
C8 C7 H7A 119.3 . . ?
C8' C7 H7A 110.3 4_577 . ?
C8' C8 C9' 101(10) 4_577 4_577 ?
C8' C8 C9 123(10) 4_577 . ?
C9' C8 C9 22(2) 4_577 . ?
C8' C8 C7 78(9) 4_577 . ?
C9' C8 C7 122(3) 4_577 . ?
C9 C8 C7 119(2) . . ?
C8' C8 C7' 68(8) 4_577 4_577 ?
C9' C8 C7' 118(4) 4_577 4_577 ?
C9 C8 C7' 120(3) . 4_577 ?
C7 C8 C7' 11(3) . 4_577 ?
C8' C8 H8A 68.5 4_577 . ?
C9' C8 H8A 113.2 4_577 . ?
C9 C8 H8A 121.1 . . ?
C7 C8 H8A 119.8 . . ?
C7' C8 H8A 116.7 4_577 . ?
C9' C9 C10' 98(7) 4_577 4_577 ?
C9' C9 C10 107(7) 4_577 . ?
C10' C9 C10 11(4) 4_577 . ?
C9' C9 C8 61(7) 4_577 . ?
C10' C9 C8 120(3) 4_577 . ?
C10 C9 C8 118(2) . . ?
C9' C9 C8' 48(6) 4_577 4_577 ?
C10' C9 C8' 116(4) 4_577 4_577 ?
C10 C9 C8' 116(3) . 4_577 ?
C8 C9 C8' 13(3) . 4_577 ?
C9' C9 H9A 101.8 4_577 . ?
C10' C9 H9A 118.3 4_577 . ?
C10 C9 H9A 122.0 . . ?
C8 C9 H9A 120.2 . . ?
C8' C9 H9A 120.5 4_577 . ?
C10' C10 C11' 125(10) 4_577 4_577 ?
C10' C10 C9 49(10) 4_577 . ?
C11' C10 C9 123(3) 4_577 . ?
C10' C10 C15 92(10) 4_577 . ?
C11' C10 C15 122(3) 4_577 . ?
C9 C10 C15 115(3) . . ?
C10' C10 C15' 78(9) 4_577 4_577 ?
C11' C10 C15' 135(4) 4_577 4_577 ?
C9 C10 C15' 101(3) . 4_577 ?
C15 C10 C15' 15(3) . 4_577 ?
C10' C10 C11 130(10) 4_577 . ?
C11' C10 C11 6(4) 4_577 . ?
C9 C10 C11 122(2) . . ?
C15 C10 C11 122(2) . . ?
C15' C10 C11 137(3) 4_577 . ?
C10' C10 C9' 37(10) 4_577 4_577 ?
C11' C10 C9' 115(3) 4_577 4_577 ?
C9 C10 C9' 18(2) . 4_577 ?
C15 C10 C9' 120(3) . 4_577 ?
C15' C10 C9' 105(3) 4_577 4_577 ?
C11 C10 C9' 116(3) . 4_577 ?
C11' C11 C6' 110(10) 4_577 4_577 ?
C11' C11 C12' 96(10) 4_577 4_577 ?
C6' C11 C12' 139(4) 4_577 4_577 ?
C11' C11 C12 108(10) 4_577 . ?
C6' C11 C12 123(4) 4_577 . ?
C12' C11 C12 16(2) 4_577 . ?
C11' C11 C6 115(10) 4_577 . ?
C6' C11 C6 5(2) 4_577 . ?
C12' C11 C6 137(3) 4_577 . ?
C12 C11 C6 121(3) . . ?
C11' C11 C10 34(10) 4_577 . ?
C6' C11 C10 117(3) 4_577 . ?
C12' C11 C10 102(2) 4_577 . ?
C12 C11 C10 119(2) . . ?
C6 C11 C10 120(2) . . ?
C11' C11 C10' 28(10) 4_577 4_577 ?
C6' C11 C10' 111(4) 4_577 4_577 ?
C12' C11 C10' 107(3) 4_577 4_577 ?
C12 C11 C10' 123(3) . 4_577 ?
C6 C11 C10' 115(3) . 4_577 ?
C10 C11 C10' 8(3) . 4_577 ?
C12' C12 C11 77(8) 4_577 . ?
C12' C12 C13 43(8) 4_577 . ?
C11 C12 C13 119(3) . . ?
C12' C12 C11' 70(8) 4_577 4_577 ?
C11 C12 C11' 9(3) . 4_577 ?
C13 C12 C11' 112(3) . 4_577 ?
C12' C12 C13' 30(7) 4_577 4_577 ?
C11 C12 C13' 106(2) . 4_577 ?
C13 C12 C13' 15(2) . 4_577 ?
C11' C12 C13' 100(3) 4_577 4_577 ?
C12' C12 H12A 163.7 4_577 . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 120.6 . . ?
C11' C12 H12A 125.7 4_577 . ?
C13' C12 H12A 134.1 4_577 . ?
C13' C13 C12' 109(8) 4_577 4_577 ?
C13' C13 C12 122(7) 4_577 . ?
C12' C13 C12 14(3) 4_577 . ?
C13' C13 C14 19(9) 4_577 . ?
C12' C13 C14 108(3) 4_577 . ?
C12 C13 C14 122(2) . . ?
C13' C13 C14' 18(8) 4_577 4_577 ?
C12' C13 C14' 104(4) 4_577 4_577 ?
C12 C13 C14' 118(3) . 4_577 ?
C14 C13 C14' 4(3) . 4_577 ?
C13' C13 H13A 111.3 4_577 . ?
C12' C13 H13A 131.2 4_577 . ?
C12 C13 H13A 118.3 . . ?
C14 C13 H13A 118.9 . . ?
C14' C13 H13A 122.0 4_577 . ?
C14' C14 C13' 159(10) 4_577 4_577 ?
C14' C14 C15 47(6) 4_577 . ?
C13' C14 C15 120(4) 4_577 . ?
C14' C14 C13 164(10) 4_577 . ?
C13' C14 C13 10(5) 4_577 . ?
C15 C14 C13 119(2) . . ?
C14' C14 C15' 43(6) 4_577 4_577 ?
C13' C14 C15' 126(4) 4_577 4_577 ?
C15 C14 C15' 7(3) . 4_577 ?
C13 C14 C15' 124(3) . 4_577 ?
C14' C14 H14A 74.3 4_577 . ?
C13' C14 H14A 118.2 4_577 . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.0 . . ?
C15' C14 H14A 115.2 4_577 . ?
C15' C15 C14' 132(10) 4_577 4_577 ?
C15' C15 C10 89(9) 4_577 . ?
C14' C15 C10 137(4) 4_577 . ?
C15' C15 C14 146(10) 4_577 . ?
C14' C15 C14 19(3) 4_577 . ?
C10 C15 C14 118(3) . . ?
C15' C15 C10' 77(9) 4_577 4_577 ?
C14' C15 C10' 145(5) 4_577 4_577 ?
C10 C15 C10' 13(3) . 4_577 ?
C14 C15 C10' 127(3) . 4_577 ?
C15' C15 H15A 39.7 4_577 . ?
C14' C15 H15A 102.3 4_577 . ?
C10 C15 H15A 120.7 . . ?
C14 C15 H15A 120.8 . . ?
C10' C15 H15A 111.8 4_577 . ?
C16' C16 C5 72(8) 4_577 . ?
C16' C16 C5' 66(7) 4_577 4_577 ?
C5 C16 C5' 6.4(19) . 4_577 ?
C16' C16 H16A 88.3 4_577 . ?
C5 C16 H16A 109.0 . . ?
C5' C16 H16A 111.0 4_577 . ?
C16' C16 H16B 159.9 4_577 . ?
C5 C16 H16B 109.1 . . ?
C5' C16 H16B 113.2 4_577 . ?
H16A C16 H16B 109.5 . . ?
C16' C16 H16C 53.8 4_577 . ?
C5 C16 H16C 110.3 . . ?
C5' C16 H16C 104.0 4_577 . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 N1' C1 154(10) 4_577 4_577 ?
N1 N1' C1' 151(10) 4_577 . ?
C1 N1' C1' 3(3) 4_577 . ?
N1 N1' C3' 93(10) 4_577 . ?
C1 N1' C3' 107(4) 4_577 . ?
C1' N1' C3' 110(3) . . ?
N1 N1' C3 70(9) 4_577 4_577 ?
C1 N1' C3 128(5) 4_577 4_577 ?
C1' N1' C3 131(3) . 4_577 ?
C3' N1' C3 23(2) . 4_577 ?
N1 N1' N2 148(10) 4_577 4_577 ?
C1 N1' N2 46(3) 4_577 4_577 ?
C1' N1' N2 49(2) . 4_577 ?
C3' N1' N2 61(2) . 4_577 ?
C3 N1' N2 82(3) 4_577 4_577 ?
N1 N1' Ni1 51(9) 4_577 4_577 ?
C1 N1' Ni1 113(4) 4_577 4_577 ?
C1' N1' Ni1 110(2) . 4_577 ?
C3' N1' Ni1 140(3) . 4_577 ?
C3 N1' Ni1 119(3) 4_577 4_577 ?
N2 N1' Ni1 159(3) 4_577 4_577 ?
C1 C1' C4 125(10) 4_577 4_577 ?
C1 C1' N1' 10(8) 4_577 . ?
C4 C1' N1' 116(4) 4_577 . ?
C1 C1' N2' 96(8) 4_577 . ?
C4 C1' N2' 137(4) 4_577 . ?
N1' C1' N2' 106(3) . . ?
C1 C1' N2 75(8) 4_577 4_577 ?
C4 C1' N2 158(5) 4_577 4_577 ?
N1' C1' N2 84(3) . 4_577 ?
N2' C1' N2 21.1(19) . 4_577 ?
C1 C1' C4' 130(8) 4_577 . ?
C4 C1' C4' 12(4) 4_577 . ?
N1' C1' C4' 121(2) . . ?
N2' C1' C4' 133(3) . . ?
N2 C1' C4' 154(3) 4_577 . ?
C1 C1' N1 16(7) 4_577 4_577 ?
C4 C1' N1 112(4) 4_577 4_577 ?
N1' C1' N1 6(3) . 4_577 ?
N2' C1' N1 110(3) . 4_577 ?
N2 C1' N1 89(3) 4_577 4_577 ?
C4' C1' N1 116(3) . 4_577 ?
N2 N2' C17 129(8) 4_577 4_577 ?
N2 N2' C1' 85(5) 4_577 . ?
C17 N2' C1' 146(4) 4_577 . ?
N2 N2' C2' 28(6) 4_577 . ?
C17 N2' C2' 101(3) 4_577 . ?
C1' N2' C2' 113(3) . . ?
N2 N2' C1 71(5) 4_577 4_577 ?
C17 N2' C1 160(5) 4_577 4_577 ?
C1' N2' C1 14(2) . 4_577 ?
C2' N2' C1 99(3) . 4_577 ?
N2 N2' C22 151(6) 4_577 . ?
C17 N2' C22 22(3) 4_577 . ?
C1' N2' C22 124(2) . . ?
C2' N2' C22 123(2) . . ?
C1 N2' C22 138(3) 4_577 . ?
N2 N2' C2 14(5) 4_577 4_577 ?
C17 N2' C2 114(4) 4_577 4_577 ?
C1' N2' C2 99(2) . 4_577 ?
C2' N2' C2 13.4(19) . 4_577 ?
C1 N2' C2 85(3) 4_577 4_577 ?
C22 N2' C2 136(2) . 4_577 ?
C2 C2' N2 121(7) 4_577 4_577 ?
C2 C2' C3' 33(6) 4_577 . ?
N2 C2' C3' 90(4) 4_577 . ?
C2 C2' N2' 135(6) 4_577 . ?
N2 C2' N2' 14(3) 4_577 . ?
C3' C2' N2' 104(2) . . ?
C2 C2' C3 27(4) 4_577 4_577 ?
N2 C2' C3 94(4) 4_577 4_577 ?
C3' C2' C3 9(3) . 4_577 ?
N2' C2' C3 108(3) . 4_577 ?
C2 C2' C17 170(7) 4_577 4_577 ?
N2 C2' C17 50(3) 4_577 4_577 ?
C3' C2' C17 139(3) . 4_577 ?
N2' C2' C17 35.7(19) . 4_577 ?
C3 C2' C17 144(3) 4_577 4_577 ?
C2 C2' H2'A 96.8 4_577 . ?
N2 C2' H2'A 141.4 4_577 . ?
C3' C2' H2'A 128.5 . . ?
N2' C2' H2'A 127.4 . . ?
C3 C2' H2'A 124.0 4_577 . ?
C17 C2' H2'A 91.9 4_577 . ?
C3 C3' C2 131(10) 4_577 4_577 ?
C3 C3' C2' 148(10) 4_577 . ?
C2 C3' C2' 21(3) 4_577 . ?
C3 C3' N1' 86(7) 4_577 . ?
C2 C3' N1' 126(5) 4_577 . ?
C2' C3' N1' 107(3) . . ?
C3 C3' N1 71(6) 4_577 4_577 ?
C2 C3' N1 137(6) 4_577 4_577 ?
C2' C3' N1 120(3) . 4_577 ?
N1' C3' N1 15(2) . 4_577 ?
C3 C3' N2 146(9) 4_577 4_577 ?
C2 C3' N2 55(3) 4_577 4_577 ?
C2' C3' N2 35(2) . 4_577 ?
N1' C3' N2 72(2) . 4_577 ?
N1 C3' N2 86(3) 4_577 4_577 ?
C3 C3' C1 113(7) 4_577 4_577 ?
C2 C3' C1 98(4) 4_577 4_577 ?
C2' C3' C1 78(2) . 4_577 ?
N1' C3' C1 29(2) . 4_577 ?
N1 C3' C1 43.7(17) 4_577 4_577 ?
N2 C3' C1 42.9(15) 4_577 4_577 ?
C3 C3' H3'A 48.3 4_577 . ?
C2 C3' H3'A 107.7 4_577 . ?
C2' C3' H3'A 127.4 . . ?
N1' C3' H3'A 125.9 . . ?
N1 C3' H3'A 112.0 4_577 . ?
N2 C3' H3'A 162.1 4_577 . ?
C1 C3' H3'A 154.7 4_577 . ?
C4 C4' N3 91(10) 4_577 4_577 ?
C4 C4' N3' 89(10) 4_577 . ?
N3 C4' N3' 8(4) 4_577 . ?
C4 C4' C1' 45(10) 4_577 . ?
N3 C4' C1' 114(3) 4_577 . ?
N3' C4' C1' 118(3) . . ?
C4 C4' C1 42(10) 4_577 4_577 ?
N3 C4' C1 105(4) 4_577 4_577 ?
N3' C4' C1 109(3) . 4_577 ?
C1' C4' C1 9.0(19) . 4_577 ?
C4 C4' H4'A 130.8 4_577 . ?
N3 C4' H4'A 126.0 4_577 . ?
N3' C4' H4'A 122.3 . . ?
C1' C4' H4'A 119.5 . . ?
C1 C4' H4'A 128.4 4_577 . ?
N3 N3' C4' 68(10) 4_577 . ?
N3 N3' C4 71(10) 4_577 4_577 ?
C4' N3' C4 16(4) . 4_577 ?
N3 N3' C5 125(10) 4_577 4_577 ?
C4' N3' C5 115(4) . 4_577 ?
C4 N3' C5 127(5) 4_577 4_577 ?
N3 N3' C5' 124(10) 4_577 . ?
C4' N3' C5' 122(3) . . ?
C4 N3' C5' 134(4) 4_577 . ?
C5 N3' C5' 7(3) 4_577 . ?
N3 N3' Ni1 67(10) 4_577 4_577 ?
C4' N3' Ni1 114(2) . 4_577 ?
C4 N3' Ni1 103(3) 4_577 4_577 ?
C5 N3' Ni1 130(3) 4_577 4_577 ?
C5' N3' Ni1 123(2) . 4_577 ?
C5 C5' C6 109(10) 4_577 4_577 ?
C5 C5' N3' 53(10) 4_577 . ?
C6 C5' N3' 107(3) 4_577 . ?
C5 C5' C6' 110(10) 4_577 . ?
C6 C5' C6' 4(2) 4_577 . ?
N3' C5' C6' 111.0(19) . . ?
C5 C5' C16' 66(10) 4_577 . ?
C6 C5' C16' 111(3) 4_577 . ?
N3' C5' C16' 115(2) . . ?
C6' C5' C16' 107.6(19) . . ?
C5 C5' N3 54(10) 4_577 4_577 ?
C6 C5' N3 112(4) 4_577 4_577 ?
N3' C5' N3 5(4) . 4_577 ?
C6' C5' N3 116(3) . 4_577 ?
C16' C5' N3 114(3) . 4_577 ?
C5 C5' C16 53(10) 4_577 4_577 ?
C6 C5' C16 107(4) 4_577 4_577 ?
N3' C5' C16 104(3) . 4_577 ?
C6' C5' C16 104(2) . 4_577 ?
C16' C5' C16 15(3) . 4_577 ?
N3 C5' C16 104(3) 4_577 4_577 ?
C5 C5' H5'A 141.2 4_577 . ?
C6 C5' H5'A 109.3 4_577 . ?
N3' C5' H5'A 109.9 . . ?
C6' C5' H5'A 108.8 . . ?
C16' C5' H5'A 103.8 . . ?
N3 C5' H5'A 105.8 4_577 . ?
C16 C5' H5'A 118.4 4_577 . ?
C6 C6' C11 126(10) 4_577 4_577 ?
C6 C6' C7 87(10) 4_577 4_577 ?
C11 C6' C7 124(4) 4_577 4_577 ?
C6 C6' C7' 91(10) 4_577 . ?
C11 C6' C7' 129(3) 4_577 . ?
C7 C6' C7' 13(3) 4_577 . ?
C6 C6' C11' 135(10) 4_577 . ?
C11 C6' C11' 9(3) 4_577 . ?
C7 C6' C11' 118(3) 4_577 . ?
C7' C6' C11' 121.5(19) . . ?
C6 C6' C5' 42(10) 4_577 . ?
C11 C6' C5' 112(3) 4_577 . ?
C7 C6' C5' 121(3) 4_577 . ?
C7' C6' C5' 118.6(17) . . ?
C11' C6' C5' 119.9(17) . . ?
C6 C6' C5 41(10) 4_577 4_577 ?
C11 C6' C5 119(4) 4_577 4_577 ?
C7 C6' C5 115(3) 4_577 4_577 ?
C7' C6' C5 112(3) . 4_577 ?
C11' C6' C5 126(3) . 4_577 ?
C5' C6' C5 7(2) . 4_577 ?
C7 C7' C6' 83(10) 4_577 . ?
C7 C7' C6 81(10) 4_577 4_577 ?
C6' C7' C6 6.6(19) . 4_577 ?
C7 C7' C8' 80(10) 4_577 . ?
C6' C7' C8' 121(2) . . ?
C6 C7' C8' 126(3) 4_577 . ?
C7 C7' C8 65(10) 4_577 4_577 ?
C6' C7' C8 111(3) . 4_577 ?
C6 C7' C8 115(3) 4_577 4_577 ?
C8' C7' C8 16(2) . 4_577 ?
C7 C7' H7'A 103.7 4_577 . ?
C6' C7' H7'A 118.7 . . ?
C6 C7' H7'A 113.1 4_577 . ?
C8' C7' H7'A 120.0 . . ?
C8 C7' H7'A 127.0 4_577 . ?
C8 C8' C9' 61(9) 4_577 . ?
C8 C8' C7' 96(8) 4_577 . ?
C9' C8' C7' 116(2) . . ?
C8 C8' C7 84(8) 4_577 4_577 ?
C9' C8' C7 113(3) . 4_577 ?
C7' C8' C7 13(3) . 4_577 ?
C8 C8' C9 45(8) 4_577 4_577 ?
C9' C8' C9 16(2) . 4_577 ?
C7' C8' C9 110(2) . 4_577 ?
C7 C8' C9 104(3) 4_577 4_577 ?
C8 C8' H8'A 114.2 4_577 . ?
C9' C8' H8'A 123.5 . . ?
C7' C8' H8'A 120.8 . . ?
C7 C8' H8'A 122.8 4_577 . ?
C9 C8' H8'A 127.4 4_577 . ?
C9 C9' C8 98(7) 4_577 4_577 ?
C9 C9' C10' 60(7) 4_577 . ?
C8 C9' C10' 120(3) 4_577 . ?
C9 C9' C8' 116(7) 4_577 . ?
C8 C9' C8' 18(3) 4_577 . ?
C10' C9' C8' 126(2) . . ?
C9 C9' C10 55(6) 4_577 4_577 ?
C8 C9' C10 113(3) 4_577 4_577 ?
C10' C9' C10 8(3) . 4_577 ?
C8' C9' C10 120(2) . 4_577 ?
C9 C9' H9'A 91.0 4_577 . ?
C8 C9' H9'A 117.5 4_577 . ?
C10' C9' H9'A 117.3 . . ?
C8' C9' H9'A 116.7 . . ?
C10 C9' H9'A 121.8 4_577 . ?
C10 C10' C9 120(10) 4_577 4_577 ?
C10 C10' C9' 135(10) 4_577 . ?
C9 C10' C9' 22(2) 4_577 . ?
C10 C10' C15' 90(10) 4_577 . ?
C9 C10' C15' 114(3) 4_577 . ?
C9' C10' C15' 122(2) . . ?
C10 C10' C15 76(9) 4_577 4_577 ?
C9 C10' C15 126(4) 4_577 4_577 ?
C9' C10' C15 136(3) . 4_577 ?
C15' C10' C15 15(3) . 4_577 ?
C10 C10' C11' 45(10) 4_577 . ?
C9 C10' C11' 121(3) 4_577 . ?
C9' C10' C11' 117.5(18) . . ?
C15' C10' C11' 120.9(18) . . ?
C15 C10' C11' 106(3) 4_577 . ?
C10 C10' C11 42(10) 4_577 4_577 ?
C9 C10' C11 119(4) 4_577 4_577 ?
C9' C10' C11 117(2) . 4_577 ?
C15' C10' C11 121(2) . 4_577 ?
C15 C10' C11 107(3) 4_577 4_577 ?
C11' C10' C11 4(3) . 4_577 ?
C11 C11' C10 140(10) 4_577 4_577 ?
C11 C11' C6' 61(10) 4_577 . ?
C10 C11' C6' 123(3) 4_577 . ?
C11 C11' C12' 75(10) 4_577 . ?
C10 C11' C12' 110(3) 4_577 . ?
C6' C11' C12' 126(2) . . ?
C11 C11' C10' 147(10) 4_577 . ?
C10 C11' C10' 10(3) 4_577 . ?
C6' C11' C10' 118.2(17) . . ?
C12' C11' C10' 116.1(16) . . ?
C11 C11' C12 63(10) 4_577 4_577 ?
C10 C11' C12 126(3) 4_577 4_577 ?
C6' C11' C12 110(3) . 4_577 ?
C12' C11' C12 15(2) . 4_577 ?
C10' C11' C12 131(2) . 4_577 ?
C11 C11' C6 56(10) 4_577 4_577 ?
C10 C11' C6 125(3) 4_577 4_577 ?
C6' C11' C6 4(2) . 4_577 ?
C12' C11' C6 123(2) . 4_577 ?
C10' C11' C6 121(2) . 4_577 ?
C12 C11' C6 108(3) 4_577 4_577 ?
C12 C12' C13 123(10) 4_577 4_577 ?
C12 C12' C11 87(8) 4_577 4_577 ?
C13 C12' C11 149(4) 4_577 4_577 ?
C12 C12' C13' 142(9) 4_577 . ?
C13 C12' C13' 20(3) 4_577 . ?
C11 C12' C13' 131(3) 4_577 . ?
C12 C12' C11' 94(9) 4_577 . ?
C13 C12' C11' 140(4) 4_577 . ?
C11 C12' C11' 10(3) 4_577 . ?
C13' C12' C11' 123(2) . . ?
C12 C12' H12B 25.0 4_577 . ?
C13 C12' H12B 100.9 4_577 . ?
C11 C12' H12B 110.2 4_577 . ?
C13' C12' H12B 118.5 . . ?
C11' C12' H12B 118.4 . . ?
C13 C13' C14 151(10) 4_577 4_577 ?
C13 C13' C12' 51(7) 4_577 . ?
C14 C13' C12' 124(4) 4_577 . ?
C13 C13' C14' 156(10) 4_577 . ?
C14 C13' C14' 7(5) 4_577 . ?
C12' C13' C14' 120.7(19) . . ?
C13 C13' C12 44(6) 4_577 4_577 ?
C14 C13' C12 132(4) 4_577 4_577 ?
C12' C13' C12 8(2) . 4_577 ?
C14' C13' C12 129(2) . 4_577 ?
C13 C13' H13B 74.1 4_577 . ?
C14 C13' H13B 115.5 4_577 . ?
C12' C13' H13B 120.3 . . ?
C14' C13' H13B 119.0 . . ?
C12 C13' H13B 112.3 4_577 . ?
C14 C14' C15 114(7) 4_577 4_577 ?
C14 C14' C15' 123(7) 4_577 . ?
C15 C14' C15' 11(3) 4_577 . ?
C14 C14' C13' 14(10) 4_577 . ?
C15 C14' C13' 107(3) 4_577 . ?
C15' C14' C13' 117.1(19) . . ?
C14 C14' C13 12(7) 4_577 4_577 ?
C15 C14' C13 104(3) 4_577 4_577 ?
C15' C14' C13 114(2) . 4_577 ?
C13' C14' C13 6(3) . 4_577 ?
C14 C14' H14B 112.9 4_577 . ?
C15 C14' H14B 132.3 4_577 . ?
C15' C14' H14B 121.9 . . ?
C13' C14' H14B 120.9 . . ?
C13 C14' H14B 123.4 4_577 . ?
C15 C15' C10' 88(9) 4_577 . ?
C15 C15' C14' 37(10) 4_577 . ?
C10' C15' C14' 122(2) . . ?
C15 C15' C10 77(9) 4_577 4_577 ?
C10' C15' C10 13(3) . 4_577 ?
C14' C15' C10 112(3) . 4_577 ?
C15 C15' C14 27(10) 4_577 4_577 ?
C10' C15' C14 108(2) . 4_577 ?
C14' C15' C14 14(2) . 4_577 ?
C10 C15' C14 99(3) 4_577 4_577 ?
C15 C15' H15B 149.0 4_577 . ?
C10' C15' H15B 118.8 . . ?
C14' C15' H15B 119.2 . . ?
C10 C15' H15B 128.2 4_577 . ?
C14 C15' H15B 132.7 4_577 . ?
C16 C16' C5 92(8) 4_577 4_577 ?
C16 C16' C5' 99(8) 4_577 . ?
C5 C16' C5' 8(2) 4_577 . ?
C16 C16' H16D 96.7 4_577 . ?
C5 C16' H16D 109.9 4_577 . ?
C5' C16' H16D 112.0 . . ?
C16 C16' H16E 18.1 4_577 . ?
C5 C16' H16E 98.6 4_577 . ?
C5' C16' H16E 104.4 . . ?
H16D C16' H16E 109.5 . . ?
C16 C16' H16F 127.1 4_577 . ?
C5 C16' H16F 119.2 4_577 . ?
C5' C16' H16F 111.9 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N1 Ni1 N1 90.2(14) . 7_665 ?
N1 Ni1 N1 90.2(14) . 10_656 ?
N1 Ni1 N1 90.2(14) 7_665 10_656 ?
N1 Ni1 N3 80.9(11) . . ?
N1 Ni1 N3 91.7(17) 7_665 . ?
N1 Ni1 N3 170.9(13) 10_656 . ?
N1 Ni1 N3 170.9(13) . 7_665 ?
N1 Ni1 N3 80.9(11) 7_665 7_665 ?
N1 Ni1 N3 91.7(17) 10_656 7_665 ?
N3 Ni1 N3 97.4(14) . 7_665 ?
N1 Ni1 N3 91.7(16) . 10_656 ?
N1 Ni1 N3 170.9(13) 7_665 10_656 ?
N1 Ni1 N3 80.9(11) 10_656 10_656 ?
N3 Ni1 N3 97.4(14) . 10_656 ?
N3 Ni1 N3 97.4(14) 7_665 10_656 ?
N1 Ni1 N3' 83.4(11) . 4_577 ?
N1 Ni1 N3' 88.0(18) 7_665 4_577 ?
N1 Ni1 N3' 173.3(15) 10_656 4_577 ?
N3 Ni1 N3' 4(2) . 4_577 ?
N3 Ni1 N3' 94.4(14) 7_665 4_577 ?
N3 Ni1 N3' 101.0(16) 10_656 4_577 ?
N1 Ni1 N3' 88.0(17) . 11_476 ?
N1 Ni1 N3' 173.3(15) 7_665 11_476 ?
N1 Ni1 N3' 83.4(11) 10_656 11_476 ?
N3 Ni1 N3' 94.4(14) . 11_476 ?
N3 Ni1 N3' 101.0(15) 7_665 11_476 ?
N3 Ni1 N3' 4(2) 10_656 11_476 ?
N3' Ni1 N3' 98.1(16) 4_577 11_476 ?
N1 Ni1 N3' 173.3(15) . 6_467 ?
N1 Ni1 N3' 83.4(11) 7_665 6_467 ?
N1 Ni1 N3' 88.0(18) 10_656 6_467 ?
N3 Ni1 N3' 101.0(15) . 6_467 ?
N3 Ni1 N3' 4(2) 7_665 6_467 ?
N3 Ni1 N3' 94.4(14) 10_656 6_467 ?
N3' Ni1 N3' 98.1(16) 4_577 6_467 ?
N3' Ni1 N3' 98.1(16) 11_476 6_467 ?
N1 Ni1 N1' 8.4(17) . 4_577 ?
N1 Ni1 N1' 86.7(17) 7_665 4_577 ?
N1 Ni1 N1' 97.8(14) 10_656 4_577 ?
N3 Ni1 N1' 73.5(13) . 4_577 ?
N3 Ni1 N1' 164.4(15) 7_665 4_577 ?
N3 Ni1 N1' 96.3(18) 10_656 4_577 ?
N3' Ni1 N1' 75.7(13) 4_577 4_577 ?
N3' Ni1 N1' 92(2) 11_476 4_577 ?
N3' Ni1 N1' 168.5(16) 6_467 4_577 ?
N1 Ni1 N1' 97.8(14) . 6_467 ?
N1 Ni1 N1' 8.4(17) 7_665 6_467 ?
N1 Ni1 N1' 86.7(17) 10_656 6_467 ?
N3 Ni1 N1' 96.3(18) . 6_467 ?
N3 Ni1 N1' 73.5(12) 7_665 6_467 ?
N3 Ni1 N1' 164.4(15) 10_656 6_467 ?
N3' Ni1 N1' 92(2) 4_577 6_467 ?
N3' Ni1 N1' 168.5(16) 11_476 6_467 ?
N3' Ni1 N1' 75.7(13) 6_467 6_467 ?
N1' Ni1 N1' 94.7(16) 4_577 6_467 ?
N1 Ni1 N1' 86.7(17) . 11_476 ?
N1 Ni1 N1' 97.8(14) 7_665 11_476 ?
N1 Ni1 N1' 8.4(17) 10_656 11_476 ?
N3 Ni1 N1' 164.4(15) . 11_476 ?
N3 Ni1 N1' 96.3(18) 7_665 11_476 ?
N3 Ni1 N1' 73.5(13) 10_656 11_476 ?
N3' Ni1 N1' 168.5(16) 4_577 11_476 ?
N3' Ni1 N1' 75.7(13) 11_476 11_476 ?
N3' Ni1 N1' 92(2) 6_467 11_476 ?
N1' Ni1 N1' 94.7(16) 4_577 11_476 ?
N1' Ni1 N1' 94.7(16) 6_467 11_476 ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.051



