# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_1
_database_code_depnum_ccdc_archive 'CCDC 912386'
_audit_creation_date             2012-11-24
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H153 N17 Ni3 O27'
_chemical_formula_weight         2045.39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-4c2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
_cell_length_a                   30.233(2)
_cell_length_b                   30.233(2)
_cell_length_c                   22.671(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20722(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2364
_cell_measurement_theta_min      2.9208
_cell_measurement_theta_max      64.6608
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8752
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.6760
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15419
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         63.00
_reflns_number_total             7405
_reflns_number_gt                2827
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_refine_special_details          
;
The data quality of the crystal structure of 1 is very poor
due to severely disorder of almost all organic building units.
The whole framework of 1 exhibits orientational disorder over
two sets of positions and can be modeled by splitting method
except for the highly disordered 2-aminobutan-1-ol group of
azamacrocyclic ligand. TCBA3 as well as [NiL]2+(Ni1) group with
the positional disorder were treated with FVAR, and the disordered
components have been refined with 0.523(6):0.477(6) occupancies.
[NiL]2+(Ni2) group located in 2-fold axis was refined with half
occupancy as a whole, and the positions of the N atom in position 3
and the carbon atom in position 10 were distinguished by the void
around them, the position with a larger void around it is the N atom
in position 3, and the position with a smaller void around it is the C
atom in position 10. Referring to related data from crystal structure
of [NiL](ClO4)2, various restraints (DFIX and SADI) were used to impose
equal bond lengths for disordered corresponding parts. The thermal
displacement parameters were refined anisotropically and set equal with
various constrains (ISOR, DELU and EADP). Hydrogen atoms were relocated
in geometrically sensible positions after each refinement cycle and
given thermal parameters defined by those applying to the atom to
which they are attached.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0058P)^2^+71.4156P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000069(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(11)
_refine_ls_number_reflns         7405
_refine_ls_number_parameters     847
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.074
_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
O1 O 0.8114(6) 0.9263(5) 0.8030(11) 0.143(4) Uani 0.477(6) 1 d PDU A 1
O2 O 0.8485(7) 0.9340(5) 0.8874(11) 0.195(9) Uani 0.477(6) 1 d PDU A 1
C1 C 0.8273(7) 0.9112(4) 0.8524(10) 0.143(6) Uani 0.477(6) 1 d PDU A 1
C2 C 0.8171(7) 0.8620(3) 0.8603(10) 0.122(6) Uani 0.477(6) 1 d PGDU A 1
C3 C 0.8345(6) 0.8437(4) 0.9116(8) 0.123(6) Uani 0.477(6) 1 d PGDU A 1
H3A H 0.8482 0.8621 0.9401 0.147 Uiso 0.477(6) 1 calc PR A 1
C4 C 0.8318(5) 0.7983(4) 0.9210(6) 0.096(5) Uani 0.477(6) 1 d PGDU A 1
H4A H 0.8436 0.7858 0.9560 0.115 Uiso 0.477(6) 1 calc PR A 1
C5 C 0.8118(5) 0.7713(3) 0.8792(6) 0.108(5) Uani 0.477(6) 1 d PGDU A 1
C6 C 0.7944(5) 0.7897(4) 0.8279(6) 0.110(5) Uani 0.477(6) 1 d PGDU A 1
H6A H 0.7807 0.7712 0.7993 0.132 Uiso 0.477(6) 1 calc PR A 1
C7 C 0.7971(6) 0.8350(5) 0.8185(8) 0.112(6) Uani 0.477(6) 1 d PGDU A 1
H7A H 0.7852 0.8476 0.7835 0.135 Uiso 0.477(6) 1 calc PR A 1
N1 N 0.7742(6) 0.6988(8) 0.8722(14) 0.111(3) Uani 0.477(6) 1 d PDU A 1
C8 C 0.8149(6) 0.7222(4) 0.8856(8) 0.105(5) Uani 0.477(6) 1 d PDU A 1
H8A H 0.8385 0.7112 0.8591 0.126 Uiso 0.477(6) 1 calc PR A 1
H8B H 0.8237 0.7152 0.9266 0.126 Uiso 0.477(6) 1 calc PR A 1
O1' O 0.7922(6) 0.9249(4) 0.7995(9) 0.143(4) Uani 0.523(6) 1 d PDU A 2
O2' O 0.8186(6) 0.9358(4) 0.8903(9) 0.171(7) Uani 0.523(6) 1 d PDU A 2
C1' C 0.8104(5) 0.9114(4) 0.8483(9) 0.129(6) Uani 0.523(6) 1 d PDU A 2
C2' C 0.8037(5) 0.8638(3) 0.8618(8) 0.096(5) Uani 0.523(6) 1 d PGDU A 2
C3' C 0.8206(5) 0.8468(4) 0.9141(7) 0.108(5) Uani 0.523(6) 1 d PGDU A 2
H3'A H 0.8386 0.8648 0.9388 0.129 Uiso 0.523(6) 1 calc PR A 2
C4' C 0.8111(5) 0.8035(4) 0.9305(6) 0.113(5) Uani 0.523(6) 1 d PGDU A 2
H4'A H 0.8226 0.7919 0.9663 0.136 Uiso 0.523(6) 1 calc PR A 2
C5' C 0.7847(5) 0.7772(3) 0.8944(5) 0.113(5) Uani 0.523(6) 1 d PGDU A 2
C6' C 0.7679(4) 0.7942(4) 0.8421(5) 0.108(5) Uani 0.523(6) 1 d PGDU A 2
H6'A H 0.7499 0.7763 0.8175 0.130 Uiso 0.523(6) 1 calc PR A 2
C7' C 0.7774(5) 0.8375(4) 0.8258(6) 0.109(5) Uani 0.523(6) 1 d PGDU A 2
H7'A H 0.7659 0.8492 0.7900 0.17(8) Uiso 0.523(6) 1 calc PR A 2
N1' N 0.7741(6) 0.7030(7) 0.8682(13) 0.111(3) Uani 0.523(6) 1 d PDU A 2
C8' C 0.7666(6) 0.7335(4) 0.9162(7) 0.110(5) Uani 0.523(6) 1 d PDU A 2
H8'A H 0.7823 0.7238 0.9522 0.132 Uiso 0.523(6) 1 calc PR A 2
H8'B H 0.7346 0.7360 0.9251 0.132 Uiso 0.523(6) 1 calc PR A 2
O3 O 0.8652(4) 0.6323(3) 0.5942(4) 0.222(2) Uani 0.477(6) 1 d PDU A 1
O4 O 0.8658(8) 0.5630(4) 0.6279(7) 0.231(4) Uani 0.477(6) 1 d PDU A 1
C9 C 0.8562(6) 0.6022(4) 0.6332(5) 0.223(3) Uani 0.477(6) 1 d PDU A 1
C10 C 0.8444(6) 0.6171(7) 0.6924(6) 0.187(7) Uani 0.477(6) 1 d PGDU A 1
C11 C 0.8143(6) 0.6519(6) 0.6951(5) 0.183(7) Uani 0.477(6) 1 d PGDU A 1
H11A H 0.8056 0.6666 0.6600 0.219 Uiso 0.477(6) 1 calc PR A 1
C12 C 0.7972(6) 0.6651(5) 0.7492(5) 0.166(7) Uani 0.477(6) 1 d PGDU A 1
H12A H 0.7767 0.6889 0.7510 0.199 Uiso 0.477(6) 1 calc PR A 1
C13 C 0.8100(6) 0.6436(6) 0.8006(5) 0.166(7) Uani 0.477(6) 1 d PGDU A 1
C14 C 0.8400(7) 0.6088(6) 0.7979(7) 0.170(8) Uani 0.477(6) 1 d PGDU A 1
H14A H 0.8488 0.5941 0.8330 0.204 Uiso 0.477(6) 1 calc PR A 1
C15 C 0.8572(6) 0.5956(6) 0.7438(8) 0.181(8) Uani 0.477(6) 1 d PGDU A 1
H15A H 0.8777 0.5718 0.7420 0.217 Uiso 0.477(6) 1 calc PR A 1
C16 C 0.7832(9) 0.6526(7) 0.8559(7) 0.164(8) Uani 0.477(6) 1 d PDU A 1
H16A H 0.7544 0.6374 0.8515 0.196 Uiso 0.477(6) 1 calc PR A 1
H16B H 0.7987 0.6385 0.8894 0.196 Uiso 0.477(6) 1 calc PR A 1
O3' O 0.8652(4) 0.6323(3) 0.5942(4) 0.222(2) Uani 0.523(6) 1 d PDU A 2
O4' O 0.9024(6) 0.5862(7) 0.6531(6) 0.230(4) Uani 0.523(6) 1 d PDU A 2
C9' C 0.8749(6) 0.6157(6) 0.6455(4) 0.222(3) Uani 0.523(6) 1 d PDU A 2
C10' C 0.8610(6) 0.6227(5) 0.7073(5) 0.162(6) Uani 0.523(6) 1 d PGDU A 2
C11' C 0.8406(6) 0.6638(5) 0.7031(4) 0.171(7) Uani 0.523(6) 1 d PGDU A 2
H11B H 0.8368 0.6774 0.6656 0.205 Uiso 0.523(6) 1 calc PR A 2
C12' C 0.8256(5) 0.6850(4) 0.7537(4) 0.159(6) Uani 0.523(6) 1 d PGDU A 2
H12B H 0.8117 0.7131 0.7508 0.190 Uiso 0.523(6) 1 calc PR A 2
C13' C 0.8310(5) 0.6651(4) 0.8085(4) 0.137(6) Uani 0.523(6) 1 d PGDU A 2
C14' C 0.8514(5) 0.6240(4) 0.8127(5) 0.144(6) Uani 0.523(6) 1 d PGDU A 2
H14B H 0.8552 0.6105 0.8501 0.173 Uiso 0.523(6) 1 calc PR A 2
C15' C 0.8664(5) 0.6028(4) 0.7621(6) 0.152(6) Uani 0.523(6) 1 d PGDU A 2
H15B H 0.8803 0.5748 0.7649 0.182 Uiso 0.523(6) 1 calc PR A 2
C16' C 0.8205(7) 0.6902(6) 0.8639(6) 0.133(6) Uani 0.523(6) 1 d PDU A 2
H16C H 0.8282 0.6716 0.8983 0.160 Uiso 0.523(6) 1 calc PR A 2
H16D H 0.8391 0.7171 0.8654 0.160 Uiso 0.523(6) 1 calc PR A 2
O5 O 0.5436(4) 0.7138(6) 0.7915(7) 0.153(2) Uani 0.477(6) 1 d PDU A 1
O6 O 0.5342(4) 0.6909(6) 0.8843(7) 0.161(3) Uani 0.477(6) 1 d PDU A 1
C17 C 0.5582(4) 0.7015(6) 0.8429(7) 0.154(2) Uani 0.477(6) 1 d PDU A 1
C18 C 0.6047(3) 0.6902(5) 0.8618(7) 0.124(5) Uani 0.477(6) 1 d PGDU A 1
C19 C 0.6220(4) 0.6649(6) 0.9076(7) 0.127(6) Uani 0.477(6) 1 d PGDU A 1
H19A H 0.6031 0.6460 0.9297 0.153 Uiso 0.477(6) 1 calc PR A 1
C20 C 0.6667(4) 0.6674(5) 0.9211(6) 0.121(5) Uani 0.477(6) 1 d PGDU A 1
H20A H 0.6785 0.6502 0.9524 0.146 Uiso 0.477(6) 1 calc PR A 1
C21 C 0.6943(3) 0.6951(5) 0.8887(6) 0.122(5) Uani 0.477(6) 1 d PGDU A 1
C22 C 0.6770(4) 0.7203(5) 0.8429(6) 0.121(5) Uani 0.477(6) 1 d PGDU A 1
H22A H 0.6959 0.7393 0.8208 0.145 Uiso 0.477(6) 1 calc PR A 1
C23 C 0.6323(4) 0.7179(5) 0.8294(6) 0.111(5) Uani 0.477(6) 1 d PGDU A 1
H23A H 0.6205 0.7351 0.7981 0.133 Uiso 0.477(6) 1 calc PR A 1
C24 C 0.7383(4) 0.7083(6) 0.9129(7) 0.107(5) Uani 0.477(6) 1 d PDU A 1
H24A H 0.7381 0.7403 0.9218 0.128 Uiso 0.477(6) 1 calc PR A 1
H24D H 0.7436 0.6922 0.9503 0.128 Uiso 0.477(6) 1 calc PR A 1
O5' O 0.5503(4) 0.6874(5) 0.7850(6) 0.153(2) Uani 0.523(6) 1 d PDU A 2
O6' O 0.5395(4) 0.6594(6) 0.8749(6) 0.163(3) Uani 0.523(6) 1 d PDU A 2
C17' C 0.5603(4) 0.6832(5) 0.8406(6) 0.154(2) Uani 0.523(6) 1 d PDU A 2
C18' C 0.6104(3) 0.6804(6) 0.8536(8) 0.152(3) Uani 0.523(6) 1 d PGDU A 2
C19' C 0.6266(4) 0.6661(7) 0.9077(7) 0.151(3) Uani 0.523(6) 1 d PGDU A 2
H19B H 0.6068 0.6601 0.9392 0.181 Uiso 0.523(6) 1 calc PR A 2
C20' C 0.6719(4) 0.6605(6) 0.9158(6) 0.148(3) Uani 0.523(6) 1 d PGDU A 2
H20B H 0.6829 0.6507 0.9528 0.178 Uiso 0.523(6) 1 calc PR A 2
C21' C 0.7009(3) 0.6693(5) 0.8697(6) 0.148(3) Uani 0.523(6) 1 d PGDU A 2
C22' C 0.6847(4) 0.6836(5) 0.8156(6) 0.148(3) Uani 0.523(6) 1 d PGDU A 2
H22B H 0.7046 0.6896 0.7841 0.178 Uiso 0.523(6) 1 calc PR A 2
C23' C 0.6395(4) 0.6892(5) 0.8076(7) 0.150(3) Uani 0.523(6) 1 d PGDU A 2
H23B H 0.6284 0.6989 0.7706 0.180 Uiso 0.523(6) 1 calc PR A 2
C24' C 0.7489(4) 0.6623(7) 0.8783(9) 0.146(4) Uani 0.523(6) 1 d PDU A 2
H24B H 0.7543 0.6517 0.9190 0.176 Uiso 0.523(6) 1 calc PR A 2
H24C H 0.7594 0.6391 0.8507 0.176 Uiso 0.523(6) 1 calc PR A 2
Ni1 Ni 0.80334(9) 0.98619(6) 0.75502(14) 0.1932(10) Uani 0.477(6) 1 d PD A 1
C25 C 0.9033(8) 1.0015(13) 0.7716(15) 0.254(10) Uani 0.477(6) 1 d PDU A 1
H25A H 0.9168 1.0196 0.7399 0.305 Uiso 0.477(6) 1 calc PR A 1
H25B H 0.9263 0.9806 0.7855 0.305 Uiso 0.477(6) 1 calc PR A 1
C26 C 0.8715(8) 0.9628(13) 0.6860(13) 0.228(10) Uani 0.477(6) 1 d PDU A 1
H26A H 0.9008 0.9493 0.6783 0.273 Uiso 0.477(6) 1 calc PR A 1
H26B H 0.8682 0.9888 0.6598 0.273 Uiso 0.477(6) 1 calc PR A 1
C27 C 0.8354(10) 0.9298(10) 0.6736(16) 0.232(10) Uani 0.477(6) 1 d PDU A 1
H27A H 0.8381 0.9187 0.6327 0.278 Uiso 0.477(6) 1 calc PR A 1
H27B H 0.8381 0.9044 0.7008 0.278 Uiso 0.477(6) 1 calc PR A 1
C28 C 0.7534(10) 0.9262(9) 0.6835(17) 0.263(10) Uani 0.477(6) 1 d PDU A 1
H28A H 0.7533 0.9074 0.7193 0.316 Uiso 0.477(6) 1 calc PR A 1
H28B H 0.7518 0.9065 0.6486 0.316 Uiso 0.477(6) 1 calc PR A 1
C29 C 0.7133(8) 0.9560(12) 0.6843(13) 0.284(11) Uani 0.477(6) 1 d PDU A 1
H29A H 0.7189 0.9821 0.6589 0.341 Uiso 0.477(6) 1 calc PR A 1
H29B H 0.6876 0.9398 0.6679 0.341 Uiso 0.477(6) 1 calc PR A 1
C30 C 0.7027(8) 0.9712(13) 0.7458(17) 0.301(11) Uani 0.477(6) 1 d PDU A 1
H30A H 0.6747 0.9882 0.7456 0.361 Uiso 0.477(6) 1 calc PR A 1
H30B H 0.6987 0.9452 0.7718 0.361 Uiso 0.477(6) 1 calc PR A 1
C31 C 0.7323(10) 1.0024(17) 0.8321(15) 0.319(12) Uani 0.477(6) 1 d PDU A 1
H31A H 0.7327 0.9725 0.8499 0.383 Uiso 0.477(6) 1 calc PR A 1
H31B H 0.7032 1.0159 0.8406 0.383 Uiso 0.477(6) 1 calc PR A 1
C32 C 0.7679(11) 1.0299(15) 0.8599(14) 0.318(11) Uani 0.477(6) 1 d PDU A 1
H32A H 0.7598 1.0616 0.8571 0.382 Uiso 0.477(6) 1 calc PR A 1
H32B H 0.7706 1.0222 0.9021 0.382 Uiso 0.477(6) 1 calc PR A 1
C33 C 0.8549(9) 1.0247(15) 0.8560(11) 0.297(11) Uani 0.477(6) 1 d PDU A 1
H33A H 0.8546 1.0492 0.8850 0.357 Uiso 0.477(6) 1 calc PR A 1
H33B H 0.8594 0.9970 0.8786 0.357 Uiso 0.477(6) 1 calc PR A 1
N2 N 0.8926(9) 1.0307(11) 0.8199(15) 0.276(10) Uani 0.477(6) 1 d PDU A 1
N3 N 0.8686(3) 0.9763(9) 0.7462(12) 0.236(9) Uani 0.477(6) 1 d PDU A 1
H3B H 0.8721 0.9494 0.7656 0.283 Uiso 0.477(6) 1 calc PR A 1
N4 N 0.7932(7) 0.9510(11) 0.6815(10) 0.249(10) Uani 0.477(6) 1 d PDU A 1
H4B H 0.7902 0.9712 0.6508 0.298 Uiso 0.477(6) 1 calc PR A 1
N5 N 0.7380(4) 0.9984(12) 0.7679(13) 0.321(11) Uani 0.477(6) 1 d PDU A 1
H5A H 0.7330 1.0266 0.7527 0.385 Uiso 0.477(6) 1 calc PR A 1
N6 N 0.8112(8) 1.0225(12) 0.8299(11) 0.314(11) Uani 0.477(6) 1 d PDU A 1
H6 H 0.8108 0.9980 0.8547 0.377 Uiso 0.477(6) 1 calc PR A 1
Ni1' Ni 0.80334(9) 0.98619(6) 0.75502(14) 0.1932(10) Uani 0.523(6) 1 d P A 2
C25' C 0.8770(8) 1.0368(6) 0.7786(10) 0.193(7) Uani 0.523(6) 1 d PDU A 2
H25C H 0.8614 1.0553 0.7492 0.232 Uiso 0.523(6) 1 calc PR A 2
H25D H 0.9091 1.0429 0.7754 0.232 Uiso 0.523(6) 1 calc PR A 2
C26' C 0.8906(6) 0.9716(8) 0.7157(11) 0.176(7) Uani 0.523(6) 1 d PDU A 2
H26C H 0.9196 0.9593 0.7275 0.211 Uiso 0.523(6) 1 calc PR A 2
H26D H 0.8957 0.9947 0.6855 0.211 Uiso 0.523(6) 1 calc PR A 2
C27' C 0.8624(7) 0.9356(7) 0.6903(10) 0.161(7) Uani 0.523(6) 1 d PDU A 2
H27C H 0.8755 0.9249 0.6529 0.194 Uiso 0.523(6) 1 calc PR A 2
H27D H 0.8610 0.9104 0.7182 0.194 Uiso 0.523(6) 1 calc PR A 2
C28' C 0.7917(6) 0.9150(5) 0.6617(10) 0.155(6) Uani 0.523(6) 1 d PDU A 2
H28C H 0.7951 0.8912 0.6913 0.186 Uiso 0.523(6) 1 calc PR A 2
H28D H 0.8032 0.9037 0.6236 0.186 Uiso 0.523(6) 1 calc PR A 2
C29' C 0.7436(6) 0.9253(7) 0.6548(8) 0.179(7) Uani 0.523(6) 1 d PDU A 2
H29C H 0.7285 0.8990 0.6383 0.215 Uiso 0.523(6) 1 calc PR A 2
H29D H 0.7403 0.9498 0.6261 0.215 Uiso 0.523(6) 1 calc PR A 2
C30' C 0.7212(7) 0.9381(6) 0.7112(10) 0.186(7) Uani 0.523(6) 1 d PDU A 2
H30C H 0.6890 0.9409 0.7042 0.223 Uiso 0.523(6) 1 calc PR A 2
H30D H 0.7258 0.9145 0.7409 0.223 Uiso 0.523(6) 1 calc PR A 2
C31' C 0.7155(7) 0.9875(9) 0.7898(11) 0.193(7) Uani 0.523(6) 1 d PDU A 2
H31C H 0.7167 0.9608 0.8150 0.232 Uiso 0.523(6) 1 calc PR A 2
H31D H 0.6841 0.9948 0.7824 0.232 Uiso 0.523(6) 1 calc PR A 2
C32' C 0.7377(7) 1.0252(8) 0.8205(11) 0.199(8) Uani 0.523(6) 1 d PDU A 2
H32C H 0.7315 1.0528 0.7985 0.238 Uiso 0.523(6) 1 calc PR A 2
H32D H 0.7247 1.0284 0.8604 0.238 Uiso 0.523(6) 1 calc PR A 2
C33' C 0.8141(7) 1.0538(6) 0.8468(10) 0.172(7) Uani 0.523(6) 1 d PDU A 2
H33C H 0.8084 1.0578 0.8894 0.206 Uiso 0.523(6) 1 calc PR A 2
H33D H 0.8056 1.0817 0.8270 0.206 Uiso 0.523(6) 1 calc PR A 2
N2' N 0.8612(6) 1.0481(6) 0.8392(9) 0.182(7) Uani 0.523(6) 1 d PDU A 2
N3' N 0.8688(3) 0.9909(6) 0.7667(8) 0.179(7) Uani 0.523(6) 1 d PDU A 2
H3'B H 0.8750 0.9741 0.8001 0.215 Uiso 0.523(6) 1 d PR A 2
N4' N 0.8184(5) 0.9522(6) 0.6795(6) 0.159(6) Uani 0.523(6) 1 d PDU A 2
H4'B H 0.8202 0.9725 0.6487 0.191 Uiso 0.523(6) 1 d PR A 2
N5' N 0.7379(3) 0.9788(6) 0.7338(8) 0.192(7) Uani 0.523(6) 1 d PDU A 2
H5'A H 0.7308 1.0011 0.7071 0.230 Uiso 0.523(6) 1 d PR A 2
N6' N 0.7850(5) 1.0199(6) 0.8261(7) 0.193(7) Uani 0.523(6) 1 d PDU A 2
H6'B H 0.7872 0.9988 0.8557 0.231 Uiso 0.523(6) 1 calc PR A 2
Ni2 Ni 0.87491(12) 0.62509(12) 0.5000 0.2665(15) Uani 1 2 d SDU . .
N7 N 0.8702(7) 0.5118(5) 0.4912(13) 0.286(3) Uani 0.50 1 d PDU A .
N8 N 0.9231(2) 0.5769(2) 0.5000 0.2808(19) Uani 1 2 d SDU A .
H8C H 0.9193 0.5682 0.5379 0.337 Uiso 0.50 1 d PR . .
N9 N 0.9234(4) 0.6657(5) 0.5250(7) 0.280(2) Uani 0.50 1 d PDU A .
H9A H 0.9299 0.6636 0.4864 0.336 Uiso 0.50 1 d PR . .
N10 N 0.8275(2) 0.6725(2) 0.5000 0.2787(19) Uani 1 2 d SDU A .
H10A H 0.8255 0.6708 0.4605 0.334 Uiso 0.50 1 d PR . .
N11 N 0.8270(4) 0.5785(4) 0.5021(13) 0.281(2) Uani 0.50 1 d PDU A .
H11C H 0.8235 0.5713 0.5404 0.337 Uiso 0.50 1 d PR . .
C34 C 0.9142(6) 0.5318(5) 0.4758(13) 0.285(3) Uani 0.50 1 d PDU . .
H34A H 0.9142 0.5343 0.4336 0.342 Uiso 0.50 1 d PR A .
H34B H 0.9381 0.5125 0.4865 0.342 Uiso 0.50 1 d PR . .
C35 C 0.9665(5) 0.5971(7) 0.5189(14) 0.283(3) Uani 0.50 1 d PDU . .
H35A H 0.9795 0.5991 0.4804 0.340 Uiso 0.50 1 d PR A .
H35B H 0.9850 0.5787 0.5428 0.340 Uiso 0.50 1 d PR . .
C36 C 0.9600(8) 0.6390(7) 0.5540(11) 0.282(3) Uani 0.50 1 d PDU A .
H36A H 0.9587 0.6363 0.5962 0.338 Uiso 0.50 1 d PR . .
H36B H 0.9862 0.6553 0.5442 0.338 Uiso 0.50 1 d PR . .
C37 C 0.9180(6) 0.7142(6) 0.5177(15) 0.283(3) Uani 0.50 1 d PDU . .
H37A H 0.9461 0.7263 0.5064 0.340 Uiso 0.50 1 d PR A .
H37B H 0.9117 0.7251 0.5565 0.340 Uiso 0.50 1 d PR . .
C38 C 0.8813(8) 0.7366(7) 0.4843(14) 0.285(3) Uani 0.50 1 d PDU A .
H38A H 0.8854 0.7253 0.4451 0.342 Uiso 0.50 1 d PR . .
H38B H 0.8839 0.7683 0.4830 0.342 Uiso 0.50 1 d PR . .
C39 C 0.8372(6) 0.7205(4) 0.5081(15) 0.283(3) Uani 0.50 1 d PDU . .
H39A H 0.8351 0.7301 0.5483 0.340 Uiso 0.50 1 d PR A .
H39B H 0.8153 0.7364 0.4860 0.340 Uiso 0.50 1 d PR . .
C40 C 0.7857(5) 0.6471(6) 0.4881(14) 0.282(3) Uani 0.50 1 d PDU . .
H40A H 0.7613 0.6647 0.4747 0.339 Uiso 0.50 1 d PR A .
H40B H 0.7825 0.6430 0.5299 0.339 Uiso 0.50 1 d PR . .
C41 C 0.7979(10) 0.6035(6) 0.4600(10) 0.283(3) Uani 0.50 1 d PDU A .
H41A H 0.7735 0.5868 0.4754 0.339 Uiso 0.50 1 d PR . .
H41B H 0.7930 0.6077 0.4185 0.339 Uiso 0.50 1 d PR . .
C42 C 0.8339(6) 0.5380(8) 0.4630(11) 0.285(3) Uani 0.50 1 d PDU . .
H42A H 0.8080 0.5201 0.4681 0.342 Uiso 0.50 1 d PR A .
H42B H 0.8391 0.5405 0.4214 0.342 Uiso 0.50 1 d PR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.144(11) 0.096(4) 0.189(6) 0.007(5) -0.001(8) 0.022(6)
O2 0.183(15) 0.179(13) 0.224(14) 0.006(12) -0.016(13) -0.066(12)
C1 0.142(12) 0.125(10) 0.161(11) -0.009(9) 0.006(10) 0.017(10)
C2 0.116(12) 0.117(9) 0.133(11) 0.004(8) -0.005(10) -0.003(9)
C3 0.135(13) 0.126(10) 0.107(10) -0.010(9) -0.004(10) -0.001(10)
C4 0.105(11) 0.102(9) 0.081(9) -0.008(8) 0.027(8) -0.007(9)
C5 0.098(9) 0.112(8) 0.114(9) 0.020(8) -0.028(8) -0.004(8)
C6 0.104(10) 0.115(9) 0.111(10) 0.010(9) -0.024(9) -0.006(9)
C7 0.100(11) 0.113(9) 0.123(11) 0.023(9) -0.027(10) 0.004(9)
N1 0.117(5) 0.105(5) 0.110(5) 0.033(5) -0.025(5) -0.007(5)
C8 0.115(10) 0.094(8) 0.104(9) 0.004(8) -0.042(9) 0.002(8)
O1' 0.144(11) 0.096(4) 0.189(6) 0.007(5) -0.001(8) 0.022(6)
O2' 0.175(14) 0.136(10) 0.202(12) -0.020(10) -0.002(12) -0.021(10)
C1' 0.123(11) 0.118(9) 0.146(11) -0.008(9) 0.004(10) 0.009(9)
C2' 0.077(9) 0.107(8) 0.105(9) 0.005(7) 0.020(8) -0.007(7)
C3' 0.096(10) 0.130(10) 0.097(10) 0.003(9) -0.008(8) -0.027(8)
C4' 0.112(11) 0.120(10) 0.107(10) 0.020(9) 0.012(9) -0.019(8)
C5' 0.123(10) 0.118(8) 0.099(9) 0.009(7) 0.005(8) -0.011(8)
C6' 0.109(10) 0.107(9) 0.108(9) -0.001(8) -0.002(9) -0.006(9)
C7' 0.103(11) 0.124(10) 0.099(10) 0.010(8) 0.003(9) -0.023(9)
N1' 0.117(5) 0.105(5) 0.110(5) 0.033(5) -0.025(5) -0.007(5)
C8' 0.124(10) 0.109(9) 0.098(9) 0.021(7) -0.031(9) -0.011(8)
O3 0.226(3) 0.225(3) 0.216(3) -0.002(2) 0.003(2) 0.006(2)
O4 0.231(5) 0.227(4) 0.235(5) -0.002(4) 0.003(4) 0.001(4)
C9 0.224(4) 0.224(4) 0.220(4) -0.001(3) 0.003(3) 0.005(3)
C10 0.200(12) 0.178(12) 0.184(10) 0.007(10) -0.020(10) 0.023(10)
C11 0.190(13) 0.182(13) 0.176(11) 0.009(11) 0.002(11) 0.022(10)
C12 0.180(12) 0.156(12) 0.160(11) 0.023(11) -0.003(11) 0.019(10)
C13 0.183(12) 0.152(11) 0.164(10) 0.006(10) 0.006(10) 0.027(10)
C14 0.176(13) 0.167(13) 0.166(11) 0.013(11) -0.008(11) 0.021(11)
C15 0.175(13) 0.185(13) 0.184(11) 0.006(11) -0.001(12) 0.032(11)
C16 0.191(15) 0.140(13) 0.160(12) 0.012(12) -0.007(12) 0.024(12)
O3' 0.226(3) 0.225(3) 0.216(3) -0.002(2) 0.003(2) 0.006(2)
O4' 0.230(5) 0.229(5) 0.232(5) -0.001(4) -0.001(4) 0.006(4)
C9' 0.224(4) 0.222(4) 0.220(3) -0.001(3) 0.002(3) 0.005(3)
C10' 0.166(11) 0.148(10) 0.172(9) -0.004(9) -0.043(10) 0.023(9)
C11' 0.187(12) 0.172(12) 0.154(10) -0.009(10) -0.034(11) 0.025(10)
C12' 0.168(11) 0.163(11) 0.145(10) -0.005(10) -0.034(11) 0.029(10)
C13' 0.125(10) 0.134(10) 0.152(9) 0.006(9) -0.028(10) 0.004(9)
C14' 0.134(11) 0.128(10) 0.171(10) 0.003(9) -0.018(10) -0.025(9)
C15' 0.138(11) 0.138(11) 0.180(10) -0.006(10) -0.012(11) 0.005(10)
C16' 0.130(12) 0.135(12) 0.136(10) 0.020(10) -0.031(11) 0.000(11)
O5 0.146(3) 0.155(3) 0.159(3) 0.000(2) -0.003(2) 0.000(2)
O6 0.159(5) 0.164(5) 0.161(4) -0.001(4) 0.001(3) 0.004(4)
C17 0.148(3) 0.156(3) 0.158(3) 0.000(3) -0.002(3) 0.000(3)
C18 0.117(9) 0.133(10) 0.122(10) -0.010(9) -0.024(8) -0.010(8)
C19 0.140(10) 0.150(11) 0.092(10) -0.011(9) -0.021(9) -0.023(9)
C20 0.129(10) 0.135(11) 0.101(10) -0.011(9) -0.013(9) -0.006(9)
C21 0.127(9) 0.139(10) 0.100(9) 0.010(8) -0.003(8) -0.003(8)
C22 0.105(9) 0.140(11) 0.117(10) 0.007(9) -0.009(9) 0.005(9)
C23 0.117(9) 0.128(11) 0.088(9) 0.002(8) -0.018(8) 0.001(9)
C24 0.119(10) 0.130(12) 0.072(9) 0.018(10) -0.006(9) 0.011(10)
O5' 0.146(3) 0.155(3) 0.159(3) 0.000(2) -0.003(2) 0.000(2)
O6' 0.160(5) 0.165(5) 0.164(4) 0.003(4) 0.002(4) -0.002(4)
C17' 0.150(3) 0.157(3) 0.157(3) 0.001(2) -0.001(2) -0.001(2)
C18' 0.149(3) 0.154(4) 0.152(4) 0.002(3) -0.002(3) -0.001(3)
C19' 0.151(4) 0.152(4) 0.149(4) 0.000(3) -0.001(3) -0.002(3)
C20' 0.150(4) 0.148(5) 0.147(4) -0.001(3) -0.001(3) -0.002(3)
C21' 0.148(4) 0.147(4) 0.148(4) 0.001(3) -0.003(3) -0.004(3)
C22' 0.148(4) 0.149(4) 0.148(4) 0.004(3) -0.003(3) -0.003(3)
C23' 0.148(4) 0.151(4) 0.150(4) 0.004(3) -0.002(3) -0.001(3)
C24' 0.148(4) 0.146(5) 0.146(5) 0.002(4) -0.003(3) -0.004(4)
Ni1 0.264(3) 0.0992(11) 0.217(2) 0.0298(16) 0.039(3) 0.0164(15)
C25 0.265(14) 0.249(15) 0.249(14) 0.008(11) -0.011(11) -0.014(12)
C26 0.239(13) 0.223(15) 0.221(14) 0.005(12) 0.009(12) 0.007(11)
C27 0.248(13) 0.226(15) 0.221(14) -0.005(11) 0.002(12) 0.014(11)
C28 0.266(13) 0.270(15) 0.254(15) 0.015(12) -0.008(12) -0.004(11)
C29 0.278(14) 0.291(16) 0.284(15) 0.008(12) 0.009(13) 0.017(12)
C30 0.300(15) 0.304(16) 0.299(15) -0.006(12) -0.001(12) 0.022(11)
C31 0.318(14) 0.310(16) 0.330(15) -0.002(12) -0.022(12) 0.016(12)
C32 0.315(14) 0.312(16) 0.328(15) 0.010(12) -0.016(11) 0.014(12)
C33 0.308(14) 0.295(16) 0.289(15) 0.000(12) 0.003(11) -0.006(13)
N2 0.293(14) 0.265(15) 0.270(15) -0.004(11) 0.000(12) -0.011(12)
N3 0.238(10) 0.236(10) 0.234(10) 0.001(5) 0.001(5) -0.003(5)
N4 0.250(10) 0.250(11) 0.246(11) 0.004(5) -0.003(5) 0.000(5)
N5 0.322(12) 0.319(12) 0.322(12) 0.000(5) 0.000(5) 0.003(5)
N6 0.313(12) 0.315(12) 0.314(12) 0.002(5) 0.000(5) 0.001(5)
Ni1' 0.264(3) 0.0992(11) 0.217(2) 0.0298(16) 0.039(3) 0.0164(15)
C25' 0.192(12) 0.197(12) 0.191(12) -0.005(11) 0.005(11) -0.015(11)
C26' 0.179(12) 0.176(12) 0.173(12) 0.005(10) 0.020(11) -0.008(11)
C27' 0.174(11) 0.167(12) 0.143(12) 0.008(10) 0.033(11) -0.005(10)
C28' 0.178(11) 0.121(11) 0.165(11) 0.035(10) 0.009(11) -0.001(10)
C29' 0.201(12) 0.150(12) 0.187(12) 0.029(10) -0.008(11) -0.007(11)
C30' 0.188(12) 0.179(12) 0.190(12) 0.026(11) -0.023(11) 0.035(11)
C31' 0.193(12) 0.181(12) 0.206(13) 0.025(11) -0.011(11) 0.018(11)
C32' 0.203(12) 0.188(13) 0.205(13) 0.028(11) -0.001(12) -0.014(11)
C33' 0.200(11) 0.116(11) 0.200(12) 0.003(11) 0.009(11) -0.010(10)
N2' 0.209(11) 0.149(11) 0.188(11) 0.007(10) 0.006(11) -0.012(10)
N3' 0.197(12) 0.178(11) 0.164(11) 0.010(10) 0.029(10) -0.011(11)
N4' 0.187(11) 0.147(11) 0.143(10) 0.038(10) 0.007(10) -0.008(9)
N5' 0.199(12) 0.173(11) 0.204(12) 0.015(10) -0.030(11) 0.036(10)
N6' 0.202(11) 0.166(11) 0.210(12) 0.029(11) 0.029(11) -0.014(10)
Ni2 0.2696(15) 0.2696(15) 0.260(2) -0.0025(12) -0.0025(12) 0.0058(12)
N7 0.286(3) 0.286(3) 0.287(3) -0.0004(18) -0.0005(18) 0.0011(16)
N8 0.2794(18) 0.2794(18) 0.284(3) -0.0005(12) -0.0005(12) 0.0070(14)
N9 0.279(2) 0.280(2) 0.282(3) -0.0013(17) -0.0012(18) -0.0021(15)
N10 0.2780(18) 0.2780(18) 0.280(3) -0.0002(13) -0.0002(13) 0.0057(15)
N11 0.280(2) 0.280(2) 0.282(3) -0.0001(18) 0.0001(18) -0.0024(14)
C34 0.285(3) 0.283(3) 0.287(4) -0.002(3) 0.000(3) 0.003(3)
C35 0.281(4) 0.283(4) 0.285(4) 0.001(3) -0.001(3) 0.003(3)
C36 0.282(4) 0.282(4) 0.283(4) 0.000(3) 0.000(3) 0.001(3)
C37 0.284(4) 0.282(3) 0.284(4) 0.001(3) 0.000(3) 0.000(3)
C38 0.284(4) 0.285(4) 0.285(4) 0.002(3) 0.001(3) 0.000(3)
C39 0.284(4) 0.282(3) 0.284(4) 0.001(3) 0.000(3) 0.001(3)
C40 0.281(4) 0.283(3) 0.284(4) 0.001(3) 0.001(3) 0.001(3)
C41 0.281(4) 0.281(3) 0.285(4) 0.000(3) -0.001(3) -0.001(3)
C42 0.285(4) 0.284(4) 0.287(4) -0.002(3) -0.001(3) 0.001(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.302(2) . ?
O1 Ni1 2.125(16) . ?
O2 C1 1.232(2) . ?
C1 C2 1.529(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.496(8) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
N1 C8 1.450(10) . ?
N1 C24 1.454(10) . ?
N1 C16 1.469(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O1' C1' 1.300(2) . ?
O2' C1' 1.230(2) . ?
C1' C2' 1.486(8) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.3900 . ?
C5' C8' 1.514(8) . ?
C6' C7' 1.3900 . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9500 . ?
N1' C8' 1.445(10) . ?
N1' C16' 1.459(10) . ?
N1' C24' 1.466(10) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
O3 C9 1.297(2) . ?
O3 Ni2 2.168(8) . ?
O4 C9 1.228(2) . ?
C9 C10 1.460(7) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C16 1.517(9) . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O4' C9' 1.230(2) . ?
C9' C10' 1.478(7) . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12B 0.9500 . ?
C13' C14' 1.3900 . ?
C13' C16' 1.501(9) . ?
C14' C15' 1.3900 . ?
C14' H14B 0.9500 . ?
C15' H15B 0.9500 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
O5 C17 1.299(2) . ?
O5 Ni1 2.097(12) 11_466 ?
O6 C17 1.230(2) . ?
C17 C18 1.509(7) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 C24 1.494(9) . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24D 0.9900 . ?
O5' C17' 1.301(2) . ?
O5' Ni1' 2.157(12) 11_466 ?
O6' C17' 1.232(2) . ?
C17' C18' 1.548(9) . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' C22' 1.3900 . ?
C21' C24' 1.480(9) . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9500 . ?
C23' H23B 0.9500 . ?
C24' H24B 0.9900 . ?
C24' H24C 0.9900 . ?
Ni1 N4 2.001(10) . ?
Ni1 N3 2.007(9) . ?
Ni1 N5 2.030(10) . ?
Ni1 N6 2.035(10) . ?
Ni1 O5 2.097(12) 12_656 ?
C25 N3 1.419(10) . ?
C25 N2 1.443(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N3 1.428(19) . ?
C26 C27 1.504(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N4 1.439(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.421(10) . ?
C28 C29 1.511(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.502(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N5 1.439(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N5 1.471(19) . ?
C31 C32 1.499(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N6 1.493(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N2 1.415(18) . ?
C33 N6 1.449(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N3 H3B 0.9300 . ?
N3 H3'B 1.2369 . ?
N4 H4B 0.9300 . ?
N4 H4'B 1.2793 . ?
N5 H5A 0.9300 . ?
N6 H6 0.9300 . ?
C25' N3' 1.434(10) . ?
C25' N2' 1.496(17) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' N3' 1.452(17) . ?
C26' C27' 1.497(10) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' N4' 1.443(17) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' N4' 1.441(10) . ?
C28' C29' 1.495(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.498(10) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' N5' 1.425(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' N5' 1.463(17) . ?
C31' C32' 1.494(10) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' N6' 1.444(17) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' N6' 1.429(10) . ?
C33' N2' 1.444(16) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
N3' H3'B 0.9301 . ?
N4' H4'B 0.9303 . ?
N5' H5'A 0.9301 . ?
N6' H6'B 0.9300 . ?
Ni2 N9 1.993(9) . ?
Ni2 N9 1.993(9) 16_665 ?
Ni2 N11 2.020(9) 16_665 ?
Ni2 N11 2.020(9) . ?
Ni2 N10 2.026(9) . ?
Ni2 N8 2.059(9) . ?
Ni2 O3 2.168(8) 16_665 ?
Ni2 O3' 2.168(8) 16_665 ?
Ni2 H9A 2.0543 . ?
N7 C35 1.21(3) 16_665 ?
N7 C36 1.36(4) 16_665 ?
N7 C42 1.497(10) . ?
N7 C34 1.504(10) . ?
N8 C34 1.496(10) 16_665 ?
N8 C34 1.496(10) . ?
N8 C35 1.509(10) . ?
N8 C35 1.509(10) 16_665 ?
N8 H8C 0.9056 . ?
N9 N11 0.66(3) 16_665 ?
N9 C42 1.20(3) 16_665 ?
N9 C41 1.41(3) 16_665 ?
N9 C37 1.485(10) . ?
N9 C36 1.519(10) . ?
N9 H9A 0.9000 . ?
N10 C39 1.493(10) . ?
N10 C39 1.493(10) 16_665 ?
N10 C40 1.505(10) 16_665 ?
N10 C40 1.505(10) . ?
N10 H10A 0.8997 . ?
N11 N9 0.66(3) 16_665 ?
N11 C37 1.33(3) 16_665 ?
N11 C41 1.503(10) . ?
N11 C42 1.527(10) . ?
N11 H11C 0.9000 . ?
C34 C35 0.37(4) 16_665 ?
C34 C36 1.76(3) 16_665 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?
C35 C34 0.37(4) 16_665 ?
C35 N7 1.21(3) 16_665 ?
C35 C36 1.509(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C36 C42 0.91(3) 16_665 ?
C36 N7 1.36(4) 16_665 ?
C36 C34 1.76(3) 16_665 ?
C36 H36A 0.9597 . ?
C36 H36B 0.9599 . ?
C37 C41 0.90(4) 16_665 ?
C37 N11 1.33(3) 16_665 ?
C37 C38 1.505(10) . ?
C37 C40 1.97(3) 16_665 ?
C37 C42 2.02(3) 16_665 ?
C37 H37A 0.9602 . ?
C37 H37B 0.9599 . ?
C38 C40 1.26(3) 16_665 ?
C38 C39 1.517(10) . ?
C38 C41 1.70(4) 16_665 ?
C38 H38A 0.9599 . ?
C38 H38B 0.9600 . ?
C39 C40 0.52(3) 16_665 ?
C39 C41 2.01(3) 16_665 ?
C39 H39A 0.9600 . ?
C39 H39B 0.9602 . ?
C40 C39 0.52(3) 16_665 ?
C40 C38 1.26(3) 16_665 ?
C40 C41 1.510(10) . ?
C40 C37 1.97(3) 16_665 ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C41 C37 0.90(4) 16_665 ?
C41 N9 1.41(3) 16_665 ?
C41 C38 1.70(4) 16_665 ?
C41 C39 2.01(3) 16_665 ?
C41 H41A 0.9602 . ?
C41 H41B 0.9597 . ?
C42 C36 0.91(3) 16_665 ?
C42 N9 1.20(3) 16_665 ?
C42 C37 2.02(3) 16_665 ?
C42 H42A 0.9595 . ?
C42 H42B 0.9598 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Ni1 141.5(9) . . ?
O2 C1 O1 123.4(6) . . ?
O2 C1 C2 124.9(16) . . ?
O1 C1 C2 111.6(15) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 114.2(15) . . ?
C7 C2 C1 125.4(15) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.1(7) . . ?
C4 C5 C8 119.3(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C8 N1 C24 113.9(17) . . ?
C8 N1 C16 111(2) . . ?
C24 N1 C16 119.0(18) . . ?
N1 C8 C5 114.1(15) . . ?
N1 C8 H8A 108.7 . . ?
C5 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2' C1' O1' 123.7(6) . . ?
O2' C1' C2' 116.7(15) . . ?
O1' C1' C2' 115.0(14) . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1' 119.0(13) . . ?
C7' C2' C1' 120.7(13) . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' C8' 117.9(7) . . ?
C4' C5' C8' 121.0(7) . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C7' C6' H6'A 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C2' C7' H7'A 120.0 . . ?
C8' N1' C16' 111.8(18) . . ?
C8' N1' C24' 109.7(19) . . ?
C16' N1' C24' 106.6(18) . . ?
N1' C8' C5' 104.8(13) . . ?
N1' C8' H8'A 110.8 . . ?
C5' C8' H8'A 110.8 . . ?
N1' C8' H8'B 110.8 . . ?
C5' C8' H8'B 110.8 . . ?
H8'A C8' H8'B 108.9 . . ?
C9 O3 Ni2 129.0(8) . . ?
O4 C9 O3 124.2(6) . . ?
O4 C9 C10 116.5(15) . . ?
O3 C9 C10 117.5(14) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 115.7(13) . . ?
C15 C10 C9 123.9(14) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 117.3(8) . . ?
C14 C13 C16 121.4(7) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
N1 C16 C13 118.5(15) . . ?
N1 C16 H16A 107.7 . . ?
C13 C16 H16A 107.7 . . ?
N1 C16 H16B 107.7 . . ?
C13 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
O4' C9' C10' 99.4(11) . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 100.9(11) . . ?
C15' C10' C9' 138.7(11) . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12B 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' C16' 120.3(7) . . ?
C14' C13' C16' 119.2(7) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14B 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C14' C15' H15B 120.0 . . ?
C10' C15' H15B 120.0 . . ?
N1' C16' C13' 113.2(14) . . ?
N1' C16' H16C 108.9 . . ?
C13' C16' H16C 108.9 . . ?
N1' C16' H16D 108.9 . . ?
C13' C16' H16D 108.9 . . ?
H16C C16' H16D 107.7 . . ?
C17 O5 Ni1 131.5(9) . 11_466 ?
O6 C17 O5 123.8(6) . . ?
O6 C17 C18 106.0(12) . . ?
O5 C17 C18 129.5(13) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 133.3(12) . . ?
C23 C18 C17 105.8(11) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 117.6(7) . . ?
C20 C21 C24 120.0(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
N1 C24 C21 112.3(14) . . ?
N1 C24 H24A 109.1 . . ?
C21 C24 H24A 109.1 . . ?
N1 C24 H24D 109.1 . . ?
C21 C24 H24D 109.1 . . ?
H24A C24 H24D 107.9 . . ?
C17' O5' Ni1' 128.9(8) . 11_466 ?
O6' C17' O5' 123.4(6) . . ?
O6' C17' C18' 110.3(13) . . ?
O5' C17' C18' 114.7(14) . . ?
C19' C18' C23' 120.0 . . ?
C19' C18' C17' 122.1(12) . . ?
C23' C18' C17' 117.7(12) . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' C24' 119.6(7) . . ?
C22' C21' C24' 120.4(7) . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C22' C23' C18' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C18' C23' H23B 120.0 . . ?
N1' C24' C21' 111.6(14) . . ?
N1' C24' H24B 109.3 . . ?
C21' C24' H24B 109.3 . . ?
N1' C24' H24C 109.3 . . ?
C21' C24' H24C 109.3 . . ?
H24B C24' H24C 108.0 . . ?
N4 Ni1 N3 89.3(6) . . ?
N4 Ni1 N5 93.9(7) . . ?
N3 Ni1 N5 176.8(7) . . ?
N4 Ni1 N6 177.9(8) . . ?
N3 Ni1 N6 92.7(7) . . ?
N5 Ni1 N6 84.0(6) . . ?
N4 Ni1 O5 89.0(12) . 12_656 ?
N3 Ni1 O5 108.5(10) . 12_656 ?
N5 Ni1 O5 71.4(12) . 12_656 ?
N6 Ni1 O5 90.1(12) . 12_656 ?
N4 Ni1 O1 89.5(13) . . ?
N3 Ni1 O1 79.0(11) . . ?
N5 Ni1 O1 101.2(13) . . ?
N6 Ni1 O1 91.1(14) . . ?
O5 Ni1 O1 172.3(7) 12_656 . ?
N3 C25 N2 118.0(16) . . ?
N3 C25 H25A 107.8 . . ?
N2 C25 H25A 107.8 . . ?
N3 C25 H25B 107.8 . . ?
N2 C25 H25B 107.8 . . ?
H25A C25 H25B 107.1 . . ?
N3 C25 H3'B 52.9 . . ?
N2 C25 H3'B 82.5 . . ?
H25A C25 H3'B 160.4 . . ?
H25B C25 H3'B 84.5 . . ?
N3 C26 C27 108.9(16) . . ?
N3 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N3 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N4 C27 C26 108.9(16) . . ?
N4 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
N4 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N4 C27 H4'B 51.9 . . ?
C26 C27 H4'B 73.7 . . ?
H27A C27 H4'B 88.0 . . ?
H27B C27 H4'B 159.9 . . ?
N4 C28 C29 111.4(15) . . ?
N4 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.4(11) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H5'A 59.7 . . ?
C28 C29 H5'A 104.7 . . ?
H29A C29 H5'A 55.6 . . ?
H29B C29 H5'A 145.7 . . ?
N5 C30 C29 109.9(15) . . ?
N5 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N5 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N5 C30 H5'A 56.3 . . ?
C29 C30 H5'A 61.8 . . ?
H30A C30 H5'A 99.5 . . ?
H30B C30 H5'A 152.2 . . ?
N5 C31 C32 112.1(17) . . ?
N5 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N5 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C31 110.8(16) . . ?
N6 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N2 C33 N6 120.2(18) . . ?
N2 C33 H33A 107.3 . . ?
N6 C33 H33A 107.3 . . ?
N2 C33 H33B 107.3 . . ?
N6 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C33 N2 C25 122.9(17) . . ?
C25 N3 C26 120(2) . . ?
C25 N3 Ni1 127.4(14) . . ?
C26 N3 Ni1 101.4(13) . . ?
C25 N3 H3B 101.3 . . ?
C26 N3 H3B 101.3 . . ?
Ni1 N3 H3B 101.3 . . ?
C25 N3 H3'B 60.9 . . ?
C26 N3 H3'B 156.9 . . ?
Ni1 N3 H3'B 93.6 . . ?
H3B N3 H3'B 58.1 . . ?
C28 N4 C27 121(2) . . ?
C28 N4 Ni1 113(2) . . ?
C27 N4 Ni1 101.8(12) . . ?
C28 N4 H4B 106.7 . . ?
C27 N4 H4B 106.7 . . ?
Ni1 N4 H4B 106.7 . . ?
C28 N4 H4'B 145.8 . . ?
C27 N4 H4'B 65.7 . . ?
Ni1 N4 H4'B 96.7 . . ?
H4B N4 H4'B 45.3 . . ?
C30 N5 C31 108(2) . . ?
C30 N5 Ni1 124.6(16) . . ?
C31 N5 Ni1 105.7(17) . . ?
C30 N5 H5A 105.8 . . ?
C31 N5 H5A 105.8 . . ?
Ni1 N5 H5A 105.8 . . ?
C30 N5 H5'A 64.8 . . ?
C31 N5 H5'A 162.4 . . ?
Ni1 N5 H5'A 91.1 . . ?
H5A N5 H5'A 63.7 . . ?
C33 N6 C32 127.3(18) . . ?
C33 N6 Ni1 118.3(17) . . ?
C32 N6 Ni1 111.0(10) . . ?
N3' C25' N2' 109.9(14) . . ?
N3' C25' H25C 109.7 . . ?
N2' C25' H25C 109.7 . . ?
N3' C25' H25D 109.7 . . ?
N2' C25' H25D 109.7 . . ?
H25C C25' H25D 108.2 . . ?
N3' C26' C27' 109.9(13) . . ?
N3' C26' H26C 109.7 . . ?
C27' C26' H26C 109.7 . . ?
N3' C26' H26D 109.7 . . ?
C27' C26' H26D 109.7 . . ?
H26C C26' H26D 108.2 . . ?
N4' C27' C26' 109.7(14) . . ?
N4' C27' H27C 109.7 . . ?
C26' C27' H27C 109.7 . . ?
N4' C27' H27D 109.7 . . ?
C26' C27' H27D 109.7 . . ?
H27C C27' H27D 108.2 . . ?
N4' C28' C29' 114.3(13) . . ?
N4' C28' H28C 108.7 . . ?
C29' C28' H28C 108.7 . . ?
N4' C28' H28D 108.7 . . ?
C29' C28' H28D 108.7 . . ?
H28C C28' H28D 107.6 . . ?
C28' C29' C30' 113.9(10) . . ?
C28' C29' H29C 108.8 . . ?
C30' C29' H29C 108.8 . . ?
C28' C29' H29D 108.8 . . ?
C30' C29' H29D 108.8 . . ?
H29C C29' H29D 107.7 . . ?
N5' C30' C29' 111.7(13) . . ?
N5' C30' H30C 109.3 . . ?
C29' C30' H30C 109.3 . . ?
N5' C30' H30D 109.3 . . ?
C29' C30' H30D 109.3 . . ?
H30C C30' H30D 107.9 . . ?
N5' C31' C32' 109.5(14) . . ?
N5' C31' H31C 109.8 . . ?
C32' C31' H31C 109.8 . . ?
N5' C31' H31D 109.8 . . ?
C32' C31' H31D 109.8 . . ?
H31C C31' H31D 108.2 . . ?
N6' C32' C31' 113.6(15) . . ?
N6' C32' H32C 108.8 . . ?
C31' C32' H32C 108.8 . . ?
N6' C32' H32D 108.8 . . ?
C31' C32' H32D 108.8 . . ?
H32C C32' H32D 107.7 . . ?
N6' C33' N2' 119.0(14) . . ?
N6' C33' H33C 107.6 . . ?
N2' C33' H33C 107.6 . . ?
N6' C33' H33D 107.6 . . ?
N2' C33' H33D 107.6 . . ?
H33C C33' H33D 107.0 . . ?
C33' N2' C25' 116.8(14) . . ?
C25' N3' C26' 117.4(16) . . ?
C25' N3' H3'B 109.8 . . ?
C26' N3' H3'B 109.8 . . ?
C28' N4' C27' 106.9(14) . . ?
C28' N4' H4'B 109.6 . . ?
C27' N4' H4'B 107.6 . . ?
C30' N5' C31' 107.6(15) . . ?
C30' N5' H5'A 108.1 . . ?
C31' N5' H5'A 109.2 . . ?
C33' N6' C32' 124.1(16) . . ?
C33' N6' H6'B 102.2 . . ?
C32' N6' H6'B 102.2 . . ?
N9 Ni2 N9 170.3(9) . 16_665 ?
N9 Ni2 N11 18.8(9) . 16_665 ?
N9 Ni2 N11 161.6(9) 16_665 16_665 ?
N9 Ni2 N11 161.6(9) . . ?
N9 Ni2 N11 18.8(9) 16_665 . ?
N11 Ni2 N11 178.4(9) 16_665 . ?
N9 Ni2 N10 94.8(5) . . ?
N9 Ni2 N10 94.8(5) 16_665 . ?
N11 Ni2 N10 89.2(4) 16_665 . ?
N11 Ni2 N10 89.2(4) . . ?
N9 Ni2 N8 85.2(5) . . ?
N9 Ni2 N8 85.2(5) 16_665 . ?
N11 Ni2 N8 90.8(4) 16_665 . ?
N11 Ni2 N8 90.8(4) . . ?
N10 Ni2 N8 180.0(3) . . ?
N9 Ni2 O3 75.9(5) . . ?
N9 Ni2 O3 105.7(5) 16_665 . ?
N11 Ni2 O3 92.6(9) 16_665 . ?
N11 Ni2 O3 87.1(9) . . ?
N10 Ni2 O3 80.4(3) . . ?
N8 Ni2 O3 99.6(3) . . ?
N9 Ni2 O3 105.7(5) . 16_665 ?
N9 Ni2 O3 75.9(5) 16_665 16_665 ?
N11 Ni2 O3 87.1(9) 16_665 16_665 ?
N11 Ni2 O3 92.6(9) . 16_665 ?
N10 Ni2 O3 80.4(3) . 16_665 ?
N8 Ni2 O3 99.6(3) . 16_665 ?
O3 Ni2 O3 160.7(6) . 16_665 ?
N9 Ni2 O3' 105.7(5) . 16_665 ?
N9 Ni2 O3' 75.9(5) 16_665 16_665 ?
N11 Ni2 O3' 87.1(9) 16_665 16_665 ?
N11 Ni2 O3' 92.6(9) . 16_665 ?
N10 Ni2 O3' 80.4(3) . 16_665 ?
N8 Ni2 O3' 99.6(3) . 16_665 ?
O3 Ni2 O3' 160.7(6) . 16_665 ?
O3 Ni2 O3' 0.0(5) 16_665 16_665 ?
N9 Ni2 H9A 25.6 . . ?
N9 Ni2 H9A 150.8 16_665 . ?
N11 Ni2 H9A 13.0 16_665 . ?
N11 Ni2 H9A 168.3 . . ?
N10 Ni2 H9A 99.9 . . ?
N8 Ni2 H9A 80.1 . . ?
O3 Ni2 H9A 101.6 . . ?
O3 Ni2 H9A 81.8 16_665 . ?
O3' Ni2 H9A 81.8 16_665 . ?
C35 N7 C36 71.5(19) 16_665 16_665 ?
C35 N7 C42 103.3(18) 16_665 . ?
C36 N7 C42 36.7(14) 16_665 . ?
C35 N7 C34 9.4(12) 16_665 . ?
C36 N7 C34 75.7(16) 16_665 . ?
C42 N7 C34 109.7(13) . . ?
C34 N8 C34 117.4(17) 16_665 . ?
C34 N8 C35 14.1(13) 16_665 . ?
C34 N8 C35 128.9(11) . . ?
C34 N8 C35 128.9(11) 16_665 16_665 ?
C34 N8 C35 14.1(13) . 16_665 ?
C35 N8 C35 141.6(17) . 16_665 ?
C34 N8 Ni2 121.3(8) 16_665 . ?
C34 N8 Ni2 121.3(8) . . ?
C35 N8 Ni2 109.2(8) . . ?
C35 N8 Ni2 109.2(8) 16_665 . ?
C34 N8 H8C 79.6 16_665 . ?
C34 N8 H8C 93.4 . . ?
C35 N8 H8C 87.6 . . ?
C35 N8 H8C 87.9 16_665 . ?
Ni2 N8 H8C 96.7 . . ?
N11 N9 C42 107(2) 16_665 16_665 ?
N11 N9 C41 85(2) 16_665 16_665 ?
C42 N9 C41 119.8(14) 16_665 16_665 ?
N11 N9 C37 64(2) 16_665 . ?
C42 N9 C37 96.9(13) 16_665 . ?
C41 N9 C37 36.2(15) 16_665 . ?
N11 N9 C36 130(2) 16_665 . ?
C42 N9 C36 36.7(16) 16_665 . ?
C41 N9 C36 136.9(14) 16_665 . ?
C37 N9 C36 130.7(12) . . ?
N11 N9 Ni2 82.8(13) 16_665 . ?
C42 N9 Ni2 141.9(14) 16_665 . ?
C41 N9 Ni2 97.2(11) 16_665 . ?
C37 N9 Ni2 119.8(10) . . ?
C36 N9 Ni2 109.4(10) . . ?
N11 N9 H9A 29.6 16_665 . ?
C42 N9 H9A 90.3 16_665 . ?
C41 N9 H9A 114.6 16_665 . ?
C37 N9 H9A 89.1 . . ?
C36 N9 H9A 102.9 . . ?
Ni2 N9 H9A 81.0 . . ?
C39 N10 C39 113.4(16) . 16_665 ?
C39 N10 C40 19.9(12) . 16_665 ?
C39 N10 C40 133.1(12) 16_665 16_665 ?
C39 N10 C40 133.1(12) . . ?
C39 N10 C40 19.9(12) 16_665 . ?
C40 N10 C40 153.0(17) 16_665 . ?
C39 N10 Ni2 123.3(8) . . ?
C39 N10 Ni2 123.3(8) 16_665 . ?
C40 N10 Ni2 103.5(8) 16_665 . ?
C40 N10 Ni2 103.5(8) . . ?
C39 N10 H10A 100.8 . . ?
C39 N10 H10A 78.6 16_665 . ?
C40 N10 H10A 104.9 16_665 . ?
C40 N10 H10A 74.8 . . ?
Ni2 N10 H10A 90.5 . . ?
N9 N11 C37 90(3) 16_665 16_665 ?
N9 N11 C41 69(3) 16_665 . ?
C37 N11 C41 36.5(17) 16_665 . ?
N9 N11 C42 48.6(19) 16_665 . ?
C37 N11 C42 89.6(18) 16_665 . ?
C41 N11 C42 96(2) . . ?
N9 N11 Ni2 78.3(12) 16_665 . ?
C37 N11 Ni2 127.6(15) 16_665 . ?
C41 N11 Ni2 93.1(13) . . ?
C42 N11 Ni2 116.6(13) . . ?
N9 N11 H11C 157.2 16_665 . ?
C37 N11 H11C 103.4 16_665 . ?
C41 N11 H11C 131.6 . . ?
C42 N11 H11C 112.4 . . ?
Ni2 N11 H11C 106.2 . . ?
C35 C34 N8 85(2) 16_665 . ?
C35 C34 N7 32(3) 16_665 . ?
N8 C34 N7 116.1(12) . . ?
C35 C34 C36 42(7) 16_665 16_665 ?
N8 C34 C36 100.0(12) . 16_665 ?
N7 C34 C36 48.5(15) . 16_665 ?
C35 C34 H34A 108.4 16_665 . ?
N8 C34 H34A 107.1 . . ?
N7 C34 H34A 105.2 . . ?
C36 C34 H34A 66.8 16_665 . ?
C35 C34 H34B 135.1 16_665 . ?
N8 C34 H34B 109.1 . . ?
N7 C34 H34B 111.4 . . ?
C36 C34 H34B 150.5 16_665 . ?
H34A C34 H34B 107.5 . . ?
C34 C35 N7 138(3) 16_665 16_665 ?
C34 C35 C36 129(8) 16_665 . ?
N7 C35 C36 59(2) 16_665 . ?
C34 C35 N8 81(2) 16_665 . ?
N7 C35 N8 139(3) 16_665 . ?
C36 C35 N8 112.1(13) . . ?
C34 C35 H35A 107.3 16_665 . ?
N7 C35 H35A 63.4 16_665 . ?
C36 C35 H35A 118.7 . . ?
N8 C35 H35A 97.2 . . ?
C34 C35 H35B 35.5 16_665 . ?
N7 C35 H35B 105.3 16_665 . ?
C36 C35 H35B 105.4 . . ?
N8 C35 H35B 115.7 . . ?
H35A C35 H35B 108.0 . . ?
C42 C36 N7 80(3) 16_665 16_665 ?
C42 C36 C35 122(3) 16_665 . ?
N7 C36 C35 49.5(14) 16_665 . ?
C42 C36 N9 52.1(18) 16_665 . ?
N7 C36 N9 104(2) 16_665 . ?
C35 C36 N9 108.2(12) . . ?
C42 C36 C34 131(3) 16_665 16_665 ?
N7 C36 C34 55.8(12) 16_665 16_665 ?
C35 C36 C34 9.3(18) . 16_665 ?
N9 C36 C34 115.0(12) . 16_665 ?
C42 C36 H36A 120.1 16_665 . ?
N7 C36 H36A 139.1 16_665 . ?
C35 C36 H36A 117.4 . . ?
N9 C36 H36A 116.5 . . ?
C34 C36 H36A 108.1 16_665 . ?
C42 C36 H36B 51.8 16_665 . ?
N7 C36 H36B 53.9 16_665 . ?
C35 C36 H36B 101.5 . . ?
N9 C36 H36B 103.2 . . ?
C34 C36 H36B 105.2 16_665 . ?
H36A C36 H36B 107.9 . . ?
C41 C37 N11 82.3(17) 16_665 16_665 ?
C41 C37 N9 67(2) 16_665 . ?
N11 C37 N9 26.2(13) 16_665 . ?
C41 C37 C38 86(2) 16_665 . ?
N11 C37 C38 108(2) 16_665 . ?
N9 C37 C38 125.5(16) . . ?
C41 C37 C40 47.1(17) 16_665 16_665 ?
N11 C37 C40 93.3(11) 16_665 16_665 ?
N9 C37 C40 96.8(10) . 16_665 ?
C38 C37 C40 39.6(12) . 16_665 ?
C41 C37 C42 93(2) 16_665 16_665 ?
N11 C37 C42 49.2(10) 16_665 16_665 ?
N9 C37 C42 36.1(7) . 16_665 ?
C38 C37 C42 157(2) . 16_665 ?
C40 C37 C42 132.3(12) 16_665 16_665 ?
C41 C37 H37A 160.5 16_665 . ?
N11 C37 H37A 101.4 16_665 . ?
N9 C37 H37A 108.1 . . ?
C38 C37 H37A 110.3 . . ?
C40 C37 H37A 149.8 16_665 . ?
C42 C37 H37A 75.5 16_665 . ?
C41 C37 H37B 58.6 16_665 . ?
N11 C37 H37B 130.3 16_665 . ?
N9 C37 H37B 104.9 . . ?
C38 C37 H37B 99.2 . . ?
C40 C37 H37B 82.0 16_665 . ?
C42 C37 H37B 100.3 16_665 . ?
H37A C37 H37B 106.9 . . ?
C40 C38 C37 90.7(17) 16_665 . ?
C40 C38 C39 18.6(15) 16_665 . ?
C37 C38 C39 109.0(13) . . ?
C40 C38 C41 59.1(14) 16_665 16_665 ?
C37 C38 C41 31.9(12) . 16_665 ?
C39 C38 C41 77.1(13) . 16_665 ?
C40 C38 H38A 111.0 16_665 . ?
C37 C38 H38A 102.0 . . ?
C39 C38 H38A 109.2 . . ?
C41 C38 H38A 115.6 16_665 . ?
C40 C38 H38B 127.2 16_665 . ?
C37 C38 H38B 113.8 . . ?
C39 C38 H38B 113.8 . . ?
C41 C38 H38B 127.7 16_665 . ?
H38A C38 H38B 108.5 . . ?
C40 C39 N10 81.4(17) 16_665 . ?
C40 C39 C38 51(4) 16_665 . ?
N10 C39 C38 116.2(16) . . ?
C40 C39 C41 12(5) 16_665 16_665 ?
N10 C39 C41 87.1(12) . 16_665 ?
C38 C39 C41 55.6(12) . 16_665 ?
C40 C39 H39A 90.7 16_665 . ?
N10 C39 H39A 113.4 . . ?
C38 C39 H39A 107.5 . . ?
C41 C39 H39A 78.6 16_665 . ?
C40 C39 H39B 154.3 16_665 . ?
N10 C39 H39B 106.8 . . ?
C38 C39 H39B 105.0 . . ?
C41 C39 H39B 160.3 16_665 . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C38 110(5) 16_665 16_665 ?
C39 C40 N10 78.7(17) 16_665 . ?
C38 C40 N10 135(3) 16_665 . ?
C39 C40 C41 164(6) 16_665 . ?
C38 C40 C41 75.3(19) 16_665 . ?
N10 C40 C41 108.3(13) . . ?
C39 C40 C37 158(3) 16_665 16_665 ?
C38 C40 C37 49.7(10) 16_665 16_665 ?
N10 C40 C37 121.3(14) . 16_665 ?
C41 C40 C37 26.0(15) . 16_665 ?
C39 C40 H10A 85.5 16_665 . ?
C38 C40 H10A 160.4 16_665 . ?
N10 C40 H10A 34.4 . . ?
C41 C40 H10A 92.5 . . ?
C37 C40 H10A 116.0 16_665 . ?
C39 C40 H40A 42.8 16_665 . ?
C38 C40 H40A 97.2 16_665 . ?
N10 C40 H40A 114.8 . . ?
C41 C40 H40A 122.6 . . ?
C37 C40 H40A 122.3 16_665 . ?
H10A C40 H40A 102.3 . . ?
C39 C40 H40B 85.2 16_665 . ?
C38 C40 H40B 50.8 16_665 . ?
N10 C40 H40B 88.5 . . ?
C41 C40 H40B 109.2 . . ?
C37 C40 H40B 86.4 16_665 . ?
H10A C40 H40B 122.8 . . ?
H40A C40 H40B 107.9 . . ?
C37 C41 N9 76(2) 16_665 16_665 ?
C37 C41 N11 61(2) 16_665 . ?
N9 C41 N11 25.8(13) 16_665 . ?
C37 C41 C40 107(3) 16_665 . ?
N9 C41 C40 126.3(15) 16_665 . ?
N11 C41 C40 108.2(13) . . ?
C37 C41 C38 62(2) 16_665 16_665 ?
N9 C41 C38 117.1(19) 16_665 16_665 ?
N11 C41 C38 91.3(17) . 16_665 ?
C40 C41 C38 45.6(14) . 16_665 ?
C37 C41 C39 109(3) 16_665 16_665 ?
N9 C41 C39 130.0(14) 16_665 16_665 ?
N11 C41 C39 112.3(14) . 16_665 ?
C40 C41 C39 4.1(16) . 16_665 ?
C38 C41 C39 47.3(9) 16_665 16_665 ?
C37 C41 H41A 26.4 16_665 . ?
N9 C41 H41A 102.1 16_665 . ?
N11 C41 H41A 87.4 . . ?
C40 C41 H41A 96.6 . . ?
C38 C41 H41A 53.1 16_665 . ?
C39 C41 H41A 97.1 16_665 . ?
C37 C41 H41B 125.6 16_665 . ?
N9 C41 H41B 115.9 16_665 . ?
N11 C41 H41B 141.4 . . ?
C40 C41 H41B 105.0 . . ?
C38 C41 H41B 126.4 16_665 . ?
C39 C41 H41B 100.9 16_665 . ?
H41A C41 H41B 107.8 . . ?
C36 C42 N9 91(2) 16_665 16_665 ?
C36 C42 N7 64(3) 16_665 . ?
N9 C42 N7 114.3(14) 16_665 . ?
C36 C42 N11 108(2) 16_665 . ?
N9 C42 N11 24.3(13) 16_665 . ?
N7 C42 N11 106.1(12) . . ?
C36 C42 C37 134(3) 16_665 16_665 ?
N9 C42 C37 46.9(10) 16_665 16_665 ?
N7 C42 C37 142(2) . 16_665 ?
N11 C42 C37 41.2(12) . 16_665 ?
C36 C42 H42A 145.7 16_665 . ?
N9 C42 H42A 122.1 16_665 . ?
N7 C42 H42A 104.3 . . ?
N11 C42 H42A 105.8 . . ?
C37 C42 H42A 76.0 16_665 . ?
C36 C42 H42B 55.1 16_665 . ?
N9 C42 H42B 98.2 16_665 . ?
N7 C42 H42B 109.9 . . ?
N11 C42 H42B 122.0 . . ?
C37 C42 H42B 106.2 16_665 . ?
H42A C42 H42B 107.4 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 O2 -7(3) . . . . ?
Ni1 O1 C1 C2 174(2) . . . . ?
O2 C1 C2 C3 -1(2) . . . . ?
O1 C1 C2 C3 178.1(14) . . . . ?
O2 C1 C2 C7 -173.2(18) . . . . ?
O1 C1 C2 C7 6(2) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -173.0(16) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 171.1(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -171.1(16) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 172.2(17) . . . . ?
C24 N1 C8 C5 -65(3) . . . . ?
C16 N1 C8 C5 157.0(18) . . . . ?
C6 C5 C8 N1 -50(2) . . . . ?
C4 C5 C8 N1 138.7(17) . . . . ?
O2' C1' C2' C3' -20.8(19) . . . . ?
O1' C1' C2' C3' -177.6(13) . . . . ?
O2' C1' C2' C7' 152.9(14) . . . . ?
O1' C1' C2' C7' -3.9(19) . . . . ?
C7' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C4' 173.8(14) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' C5' C8' -168.0(16) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C8' C5' C6' C7' 168.4(15) . . . . ?
C5' C6' C7' C2' 0.0 . . . . ?
C3' C2' C7' C6' 0.0 . . . . ?
C1' C2' C7' C6' -173.6(15) . . . . ?
C16' N1' C8' C5' 75(2) . . . . ?
C24' N1' C8' C5' -166.9(15) . . . . ?
C6' C5' C8' N1' 57(2) . . . . ?
C4' C5' C8' N1' -135.0(14) . . . . ?
Ni2 O3 C9 O4 26(3) . . . . ?
Ni2 O3 C9 C10 -170.4(11) . . . . ?
O4 C9 C10 C11 -149.7(16) . . . . ?
O3 C9 C10 C11 45(2) . . . . ?
O4 C9 C10 C15 23(2) . . . . ?
O3 C9 C10 C15 -142.5(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 172.8(19) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 -167(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 C13 C14 C15 167(2) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -172(2) . . . . ?
C8 N1 C16 C13 -64(4) . . . . ?
C24 N1 C16 C13 161.3(19) . . . . ?
C12 C13 C16 N1 -50(3) . . . . ?
C14 C13 C16 N1 143.3(19) . . . . ?
O4' C9' C10' C11' 162.8(16) . . . . ?
O4' C9' C10' C15' -10(3) . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C9' C10' C11' C12' -174.5(14) . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C11' C12' C13' C16' 171.9(17) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C16' C13' C14' C15' -172.0(17) . . . . ?
C13' C14' C15' C10' 0.0 . . . . ?
C11' C10' C15' C14' 0.0 . . . . ?
C9' C10' C15' C14' 172(2) . . . . ?
C8' N1' C16' C13' -169.8(15) . . . . ?
C24' N1' C16' C13' 70(3) . . . . ?
C12' C13' C16' N1' 62(2) . . . . ?
C14' C13' C16' N1' -125.7(16) . . . . ?
Ni1 O5 C17 O6 -30(3) 11_466 . . . ?
Ni1 O5 C17 C18 139.0(15) 11_466 . . . ?
O6 C17 C18 C19 13(2) . . . . ?
O5 C17 C18 C19 -157.2(15) . . . . ?
O6 C17 C18 C23 -155.2(14) . . . . ?
O5 C17 C18 C23 34(2) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 -167.2(16) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 162.0(15) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C24 C21 C22 C23 -162.4(15) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 170.3(12) . . . . ?
C8 N1 C24 C21 162.9(18) . . . . ?
C16 N1 C24 C21 -63(3) . . . . ?
C22 C21 C24 N1 -71(2) . . . . ?
C20 C21 C24 N1 126.3(17) . . . . ?
Ni1' O5' C17' O6' 45(2) 11_466 . . . ?
Ni1' O5' C17' C18' -175.8(12) 11_466 . . . ?
O6' C17' C18' C19' -20.5(17) . . . . ?
O5' C17' C18' C19' -165.3(11) . . . . ?
O6' C17' C18' C23' 154.1(13) . . . . ?
O5' C17' C18' C23' 9.3(16) . . . . ?
C23' C18' C19' C20' 0.0 . . . . ?
C17' C18' C19' C20' 174.5(14) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C19' C20' C21' C24' -178.6(17) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C24' C21' C22' C23' 178.6(17) . . . . ?
C21' C22' C23' C18' 0.0 . . . . ?
C19' C18' C23' C22' 0.0 . . . . ?
C17' C18' C23' C22' -174.7(14) . . . . ?
C8' N1' C24' C21' 72(3) . . . . ?
C16' N1' C24' C21' -166.8(14) . . . . ?
C20' C21' C24' N1' -121.6(16) . . . . ?
C22' C21' C24' N1' 60(2) . . . . ?
C1 O1 Ni1 N4 162(2) . . . . ?
C1 O1 Ni1 N3 73(2) . . . . ?
C1 O1 Ni1 N5 -104(2) . . . . ?
C1 O1 Ni1 N6 -20(2) . . . . ?
N3 C26 C27 N4 63(3) . . . . ?
N4 C28 C29 C30 -84(3) . . . . ?
C28 C29 C30 N5 65(3) . . . . ?
N5 C31 C32 N6 -36(5) . . . . ?
N6 C33 N2 C25 -56(5) . . . . ?
N3 C25 N2 C33 23(6) . . . . ?
N2 C25 N3 C26 153(3) . . . . ?
N2 C25 N3 Ni1 16(6) . . . . ?
C27 C26 N3 C25 169(3) . . . . ?
C27 C26 N3 Ni1 -45(3) . . . . ?
N4 Ni1 N3 C25 159(3) . . . . ?
N6 Ni1 N3 C25 -21(4) . . . . ?
O5 Ni1 N3 C25 71(3) 12_656 . . . ?
O1 Ni1 N3 C25 -111(3) . . . . ?
N4 Ni1 N3 C26 17(3) . . . . ?
N6 Ni1 N3 C26 -163(2) . . . . ?
O5 Ni1 N3 C26 -72(2) 12_656 . . . ?
O1 Ni1 N3 C26 107(2) . . . . ?
C29 C28 N4 C27 -173(3) . . . . ?
C29 C28 N4 Ni1 66(3) . . . . ?
C26 C27 N4 C28 -168(3) . . . . ?
C26 C27 N4 Ni1 -42(3) . . . . ?
N3 Ni1 N4 C28 146(2) . . . . ?
N5 Ni1 N4 C28 -34(3) . . . . ?
O5 Ni1 N4 C28 -106(2) 12_656 . . . ?
O1 Ni1 N4 C28 67(2) . . . . ?
N3 Ni1 N4 C27 14(3) . . . . ?
N5 Ni1 N4 C27 -166(2) . . . . ?
N6 Ni1 N4 C27 -171(97) . . . . ?
O5 Ni1 N4 C27 123(2) 12_656 . . . ?
O1 Ni1 N4 C27 -65(2) . . . . ?
C29 C30 N5 C31 -165(3) . . . . ?
C29 C30 N5 Ni1 -40(4) . . . . ?
C32 C31 N5 C30 179(4) . . . . ?
C32 C31 N5 Ni1 44(4) . . . . ?
N4 Ni1 N5 C30 25(4) . . . . ?
N3 Ni1 N5 C30 -159(23) . . . . ?
N6 Ni1 N5 C30 -156(3) . . . . ?
O5 Ni1 N5 C30 112(3) 12_656 . . . ?
O1 Ni1 N5 C30 -66(3) . . . . ?
N4 Ni1 N5 C31 150(3) . . . . ?
N3 Ni1 N5 C31 -34(26) . . . . ?
N6 Ni1 N5 C31 -30(3) . . . . ?
O5 Ni1 N5 C31 -122(3) 12_656 . . . ?
O1 Ni1 N5 C31 60(3) . . . . ?
N2 C33 N6 C32 -160(4) . . . . ?
N2 C33 N6 Ni1 43(5) . . . . ?
C31 C32 N6 C33 -149(4) . . . . ?
C31 C32 N6 Ni1 10(5) . . . . ?
N4 Ni1 N6 C33 178(100) . . . . ?
N3 Ni1 N6 C33 -8(4) . . . . ?
N5 Ni1 N6 C33 172(3) . . . . ?
O5 Ni1 N6 C33 -116(3) 12_656 . . . ?
O1 Ni1 N6 C33 71(3) . . . . ?
N4 Ni1 N6 C32 17(39) . . . . ?
N3 Ni1 N6 C32 -168(3) . . . . ?
N5 Ni1 N6 C32 12(4) . . . . ?
O5 Ni1 N6 C32 83(3) 12_656 . . . ?
O1 Ni1 N6 C32 -89(3) . . . . ?
N3' C26' C27' N4' 53(3) . . . . ?
N4' C28' C29' C30' -65(2) . . . . ?
C28' C29' C30' N5' 66(2) . . . . ?
N5' C31' C32' N6' -52(3) . . . . ?
N6' C33' N2' C25' 51(3) . . . . ?
N3' C25' N2' C33' -77(2) . . . . ?
N2' C25' N3' C26' -166.6(16) . . . . ?
C27' C26' N3' C25' -149(2) . . . . ?
C29' C28' N4' C27' 173.7(17) . . . . ?
C26' C27' N4' C28' -173.6(18) . . . . ?
C29' C30' N5' C31' -177.6(17) . . . . ?
C32' C31' N5' C30' 170(2) . . . . ?
N2' C33' N6' C32' -167(2) . . . . ?
C31' C32' N6' C33' 172(2) . . . . ?
C9 O3 Ni2 N9 -136.3(15) . . . . ?
C9 O3 Ni2 N9 33.9(15) . . . 16_665 ?
C9 O3 Ni2 N11 -145.0(14) . . . 16_665 ?
C9 O3 Ni2 N11 36.6(14) . . . . ?
C9 O3 Ni2 N10 126.2(14) . . . . ?
C9 O3 Ni2 N8 -53.8(14) . . . . ?
C9 O3 Ni2 O3 126.2(14) . . . 16_665 ?
C9 O3 Ni2 O3' 126.2(14) . . . 16_665 ?
N9 Ni2 N8 C34 8.9(14) . . . 16_665 ?
N9 Ni2 N8 C34 -171.2(14) 16_665 . . 16_665 ?
N11 Ni2 N8 C34 26.8(16) 16_665 . . 16_665 ?
N11 Ni2 N8 C34 -153.2(16) . . . 16_665 ?
N10 Ni2 N8 C34 -155(100) . . . 16_665 ?
O3 Ni2 N8 C34 -66.0(14) . . . 16_665 ?
O3 Ni2 N8 C34 114.0(14) 16_665 . . 16_665 ?
O3' Ni2 N8 C34 114.0(14) 16_665 . . 16_665 ?
N9 Ni2 N8 C34 -171.1(14) . . . . ?
N9 Ni2 N8 C34 8.9(14) 16_665 . . . ?
N11 Ni2 N8 C34 -153.2(15) 16_665 . . . ?
N11 Ni2 N8 C34 26.8(15) . . . . ?
N10 Ni2 N8 C34 25(100) . . . . ?
O3 Ni2 N8 C34 114.0(14) . . . . ?
O3 Ni2 N8 C34 -66.0(14) 16_665 . . . ?
O3' Ni2 N8 C34 -66.0(14) 16_665 . . . ?
N9 Ni2 N8 C35 0.9(14) . . . . ?
N9 Ni2 N8 C35 -179.1(14) 16_665 . . . ?
N11 Ni2 N8 C35 18.9(15) 16_665 . . . ?
N11 Ni2 N8 C35 -161.1(15) . . . . ?
N10 Ni2 N8 C35 -163(100) . . . . ?
O3 Ni2 N8 C35 -73.9(14) . . . . ?
O3 Ni2 N8 C35 106.1(14) 16_665 . . . ?
O3' Ni2 N8 C35 106.1(14) 16_665 . . . ?
N9 Ni2 N8 C35 -179.1(14) . . . 16_665 ?
N9 Ni2 N8 C35 0.9(14) 16_665 . . 16_665 ?
N11 Ni2 N8 C35 -161.1(15) 16_665 . . 16_665 ?
N11 Ni2 N8 C35 18.9(15) . . . 16_665 ?
N10 Ni2 N8 C35 17(100) . . . 16_665 ?
O3 Ni2 N8 C35 106.1(14) . . . 16_665 ?
O3 Ni2 N8 C35 -73.9(14) 16_665 . . 16_665 ?
O3' Ni2 N8 C35 -73.9(14) 16_665 . . 16_665 ?
N9 Ni2 N9 N11 107(2) 16_665 . . 16_665 ?
N11 Ni2 N9 N11 -175(3) . . . 16_665 ?
N10 Ni2 N9 N11 -73(2) . . . 16_665 ?
N8 Ni2 N9 N11 107(2) . . . 16_665 ?
O3 Ni2 N9 N11 -152(2) . . . 16_665 ?
O3 Ni2 N9 N11 8(2) 16_665 . . 16_665 ?
O3' Ni2 N9 N11 8(2) 16_665 . . 16_665 ?
N9 Ni2 N9 C42 -2(3) 16_665 . . 16_665 ?
N11 Ni2 N9 C42 -109(4) 16_665 . . 16_665 ?
N11 Ni2 N9 C42 76(3) . . . 16_665 ?
N10 Ni2 N9 C42 178(3) . . . 16_665 ?
N8 Ni2 N9 C42 -2(3) . . . 16_665 ?
O3 Ni2 N9 C42 100(3) . . . 16_665 ?
O3 Ni2 N9 C42 -100(3) 16_665 . . 16_665 ?
O3' Ni2 N9 C42 -100(3) 16_665 . . 16_665 ?
N9 Ni2 N9 C41 -168.9(13) 16_665 . . 16_665 ?
N11 Ni2 N9 C41 84(2) 16_665 . . 16_665 ?
N11 Ni2 N9 C41 -91(2) . . . 16_665 ?
N10 Ni2 N9 C41 11.1(13) . . . 16_665 ?
N8 Ni2 N9 C41 -168.9(13) . . . 16_665 ?
O3 Ni2 N9 C41 -67.7(13) . . . 16_665 ?
O3 Ni2 N9 C41 92.4(14) 16_665 . . 16_665 ?
O3' Ni2 N9 C41 92.4(14) 16_665 . . 16_665 ?
N9 Ni2 N9 C37 160.9(17) 16_665 . . . ?
N11 Ni2 N9 C37 54(3) 16_665 . . . ?
N11 Ni2 N9 C37 -121(3) . . . . ?
N10 Ni2 N9 C37 -19.1(17) . . . . ?
N8 Ni2 N9 C37 160.9(17) . . . . ?
O3 Ni2 N9 C37 -97.9(17) . . . . ?
O3 Ni2 N9 C37 62.2(18) 16_665 . . . ?
O3' Ni2 N9 C37 62.2(18) 16_665 . . . ?
N9 Ni2 N9 C36 -23.4(13) 16_665 . . . ?
N11 Ni2 N9 C36 -130(3) 16_665 . . . ?
N11 Ni2 N9 C36 54(3) . . . . ?
N10 Ni2 N9 C36 156.6(13) . . . . ?
N8 Ni2 N9 C36 -23.4(13) . . . . ?
O3 Ni2 N9 C36 77.8(13) . . . . ?
O3 Ni2 N9 C36 -122.1(13) 16_665 . . . ?
O3' Ni2 N9 C36 -122.1(13) 16_665 . . . ?
N9 Ni2 N10 C39 8.2(17) . . . . ?
N9 Ni2 N10 C39 -171.8(17) 16_665 . . . ?
N11 Ni2 N10 C39 -9.8(18) 16_665 . . . ?
N11 Ni2 N10 C39 170.2(18) . . . . ?
N8 Ni2 N10 C39 172(100) . . . . ?
O3 Ni2 N10 C39 83.0(16) . . . . ?
O3 Ni2 N10 C39 -97.0(16) 16_665 . . . ?
O3' Ni2 N10 C39 -97.0(16) 16_665 . . . ?
N9 Ni2 N10 C39 -171.8(17) . . . 16_665 ?
N9 Ni2 N10 C39 8.2(17) 16_665 . . 16_665 ?
N11 Ni2 N10 C39 170.2(18) 16_665 . . 16_665 ?
N11 Ni2 N10 C39 -9.8(18) . . . 16_665 ?
N8 Ni2 N10 C39 -8(100) . . . 16_665 ?
O3 Ni2 N10 C39 -97.0(16) . . . 16_665 ?
O3 Ni2 N10 C39 83.0(16) 16_665 . . 16_665 ?
O3' Ni2 N10 C39 83.0(16) 16_665 . . 16_665 ?
N9 Ni2 N10 C40 6.0(13) . . . 16_665 ?
N9 Ni2 N10 C40 -174.0(13) 16_665 . . 16_665 ?
N11 Ni2 N10 C40 -12.0(16) 16_665 . . 16_665 ?
N11 Ni2 N10 C40 168.0(16) . . . 16_665 ?
N8 Ni2 N10 C40 169(100) . . . 16_665 ?
O3 Ni2 N10 C40 80.8(13) . . . 16_665 ?
O3 Ni2 N10 C40 -99.2(13) 16_665 . . 16_665 ?
O3' Ni2 N10 C40 -99.2(13) 16_665 . . 16_665 ?
N9 Ni2 N10 C40 -174.0(13) . . . . ?
N9 Ni2 N10 C40 6.0(13) 16_665 . . . ?
N11 Ni2 N10 C40 168.0(16) 16_665 . . . ?
N11 Ni2 N10 C40 -12.0(16) . . . . ?
N8 Ni2 N10 C40 -11(100) . . . . ?
O3 Ni2 N10 C40 -99.2(13) . . . . ?
O3 Ni2 N10 C40 80.8(13) 16_665 . . . ?
O3' Ni2 N10 C40 80.8(13) 16_665 . . . ?
N9 Ni2 N11 N9 -149(3) . . . 16_665 ?
N11 Ni2 N11 N9 108(2) 16_665 . . 16_665 ?
N10 Ni2 N11 N9 108(2) . . . 16_665 ?
N8 Ni2 N11 N9 -72(2) . . . 16_665 ?
O3 Ni2 N11 N9 -172(2) . . . 16_665 ?
O3 Ni2 N11 N9 27(2) 16_665 . . 16_665 ?
O3' Ni2 N11 N9 27(2) 16_665 . . 16_665 ?
N9 Ni2 N11 C37 129(3) . . . 16_665 ?
N9 Ni2 N11 C37 -81(4) 16_665 . . 16_665 ?
N11 Ni2 N11 C37 26(3) 16_665 . . 16_665 ?
N10 Ni2 N11 C37 26(3) . . . 16_665 ?
N8 Ni2 N11 C37 -154(3) . . . 16_665 ?
O3 Ni2 N11 C37 107(3) . . . 16_665 ?
O3 Ni2 N11 C37 -54(3) 16_665 . . 16_665 ?
O3' Ni2 N11 C37 -54(3) 16_665 . . 16_665 ?
N9 Ni2 N11 C41 143(2) . . . . ?
N9 Ni2 N11 C41 -68(3) 16_665 . . . ?
N11 Ni2 N11 C41 39.7(14) 16_665 . . . ?
N10 Ni2 N11 C41 39.7(14) . . . . ?
N8 Ni2 N11 C41 -140.3(14) . . . . ?
O3 Ni2 N11 C41 120.1(14) . . . . ?
O3 Ni2 N11 C41 -40.6(14) 16_665 . . . ?
O3' Ni2 N11 C41 -40.6(14) 16_665 . . . ?
N9 Ni2 N11 C42 -119(3) . . . . ?
N9 Ni2 N11 C42 31(2) 16_665 . . . ?
N11 Ni2 N11 C42 138.5(17) 16_665 . . . ?
N10 Ni2 N11 C42 138.5(17) . . . . ?
N8 Ni2 N11 C42 -41.5(17) . . . . ?
O3 Ni2 N11 C42 -141.1(18) . . . . ?
O3 Ni2 N11 C42 58.2(17) 16_665 . . . ?
O3' Ni2 N11 C42 58.2(17) 16_665 . . . ?
C34 N8 C34 C35 147(8) 16_665 . . 16_665 ?
C35 N8 C34 C35 157(6) . . . 16_665 ?
Ni2 N8 C34 C35 -33(8) . . . 16_665 ?
C34 N8 C34 N7 138(3) 16_665 . . . ?
C35 N8 C34 N7 148(2) . . . . ?
C35 N8 C34 N7 -9(7) 16_665 . . . ?
Ni2 N8 C34 N7 -42(3) . . . . ?
C34 N8 C34 C36 -173(2) 16_665 . . 16_665 ?
C35 N8 C34 C36 -163.8(18) . . . 16_665 ?
C35 N8 C34 C36 39(7) 16_665 . . 16_665 ?
Ni2 N8 C34 C36 7(2) . . . 16_665 ?
C36 N7 C34 C35 62(13) 16_665 . . 16_665 ?
C42 N7 C34 C35 48(13) . . . 16_665 ?
C35 N7 C34 N8 18(12) 16_665 . . . ?
C36 N7 C34 N8 80(2) 16_665 . . . ?
C42 N7 C34 N8 66(3) . . . . ?
C35 N7 C34 C36 -62(13) 16_665 . . 16_665 ?
C42 N7 C34 C36 -14.0(13) . . . 16_665 ?
C34 N8 C35 C34 -38(10) . . . 16_665 ?
C35 N8 C35 C34 -29(8) 16_665 . . 16_665 ?
Ni2 N8 C35 C34 151(8) . . . 16_665 ?
C34 N8 C35 N7 164(11) 16_665 . . 16_665 ?
C34 N8 C35 N7 126(3) . . . 16_665 ?
C35 N8 C35 N7 135(4) 16_665 . . 16_665 ?
Ni2 N8 C35 N7 -45(4) . . . 16_665 ?
C34 N8 C35 C36 -128(9) 16_665 . . . ?
C34 N8 C35 C36 -166.4(19) . . . . ?
C35 N8 C35 C36 -158(3) 16_665 . . . ?
Ni2 N8 C35 C36 22(3) . . . . ?
C34 C35 C36 C42 166(5) 16_665 . . 16_665 ?
N7 C35 C36 C42 37(3) 16_665 . . 16_665 ?
N8 C35 C36 C42 -98(4) . . . 16_665 ?
C34 C35 C36 N7 129(5) 16_665 . . 16_665 ?
N8 C35 C36 N7 -134(3) . . . 16_665 ?
C34 C35 C36 N9 -138(5) 16_665 . . . ?
N7 C35 C36 N9 93(2) 16_665 . . . ?
N8 C35 C36 N9 -42(3) . . . . ?
N7 C35 C36 C34 -129(5) 16_665 . . 16_665 ?
N8 C35 C36 C34 96(6) . . . 16_665 ?
N11 N9 C36 C42 60(3) 16_665 . . 16_665 ?
C41 N9 C36 C42 -78(4) 16_665 . . 16_665 ?
C37 N9 C36 C42 -27(4) . . . 16_665 ?
Ni2 N9 C36 C42 158(3) . . . 16_665 ?
N11 N9 C36 N7 -5(3) 16_665 . . 16_665 ?
C42 N9 C36 N7 -65(3) 16_665 . . 16_665 ?
C41 N9 C36 N7 -143(2) 16_665 . . 16_665 ?
C37 N9 C36 N7 -92(2) . . . 16_665 ?
Ni2 N9 C36 N7 92.7(17) . . . 16_665 ?
N11 N9 C36 C35 -56(3) 16_665 . . . ?
C42 N9 C36 C35 -116(4) 16_665 . . . ?
C41 N9 C36 C35 166(2) 16_665 . . . ?
C37 N9 C36 C35 -144(2) . . . . ?
Ni2 N9 C36 C35 41(2) . . . . ?
N11 N9 C36 C34 -63(3) 16_665 . . 16_665 ?
C42 N9 C36 C34 -123(4) 16_665 . . 16_665 ?
C41 N9 C36 C34 159(2) 16_665 . . 16_665 ?
C37 N9 C36 C34 -151(2) . . . 16_665 ?
Ni2 N9 C36 C34 34(2) . . . 16_665 ?
N11 N9 C37 C41 121(3) 16_665 . . 16_665 ?
C42 N9 C37 C41 -133(3) 16_665 . . 16_665 ?
C36 N9 C37 C41 -117(2) . . . 16_665 ?
Ni2 N9 C37 C41 58(3) . . . 16_665 ?
C42 N9 C37 N11 106(2) 16_665 . . 16_665 ?
C41 N9 C37 N11 -121(3) 16_665 . . 16_665 ?
C36 N9 C37 N11 122(3) . . . 16_665 ?
Ni2 N9 C37 N11 -63.6(19) . . . 16_665 ?
N11 N9 C37 C38 54(3) 16_665 . . . ?
C42 N9 C37 C38 160(3) 16_665 . . . ?
C41 N9 C37 C38 -67(2) 16_665 . . . ?
C36 N9 C37 C38 176(2) . . . . ?
Ni2 N9 C37 C38 -10(3) . . . . ?
N11 N9 C37 C40 84(2) 16_665 . . 16_665 ?
C42 N9 C37 C40 -171(2) 16_665 . . 16_665 ?
C41 N9 C37 C40 -37.6(15) 16_665 . . 16_665 ?
C36 N9 C37 C40 -155(2) . . . 16_665 ?
Ni2 N9 C37 C40 20(2) . . . 16_665 ?
N11 N9 C37 C42 -106(2) 16_665 . . 16_665 ?
C41 N9 C37 C42 133(3) 16_665 . . 16_665 ?
C36 N9 C37 C42 16(2) . . . 16_665 ?
Ni2 N9 C37 C42 -169(2) . . . 16_665 ?
C41 C37 C38 C40 -8(3) 16_665 . . 16_665 ?
N11 C37 C38 C40 73(3) 16_665 . . 16_665 ?
N9 C37 C38 C40 50(3) . . . 16_665 ?
C42 C37 C38 C40 82(5) 16_665 . . 16_665 ?
C41 C37 C38 C39 -4(3) 16_665 . . . ?
N11 C37 C38 C39 76(3) 16_665 . . . ?
N9 C37 C38 C39 54(3) . . . . ?
C40 C37 C38 C39 3.7(16) 16_665 . . . ?
C42 C37 C38 C39 86(5) 16_665 . . . ?
N11 C37 C38 C41 80.6(16) 16_665 . . 16_665 ?
N9 C37 C38 C41 58(2) . . . 16_665 ?
C40 C37 C38 C41 8(3) 16_665 . . 16_665 ?
C42 C37 C38 C41 90(4) 16_665 . . 16_665 ?
C39 N10 C39 C40 174(7) 16_665 . . 16_665 ?
C40 N10 C39 C40 177(4) . . . 16_665 ?
Ni2 N10 C39 C40 -6(7) . . . 16_665 ?
C39 N10 C39 C38 -148(3) 16_665 . . . ?
C40 N10 C39 C38 38(5) 16_665 . . . ?
C40 N10 C39 C38 -145(2) . . . . ?
Ni2 N10 C39 C38 32(3) . . . . ?
C39 N10 C39 C41 163(2) 16_665 . . 16_665 ?
C40 N10 C39 C41 -11(5) 16_665 . . 16_665 ?
C40 N10 C39 C41 165.8(19) . . . 16_665 ?
Ni2 N10 C39 C41 -17(2) . . . 16_665 ?
C37 C38 C39 C40 -12(5) . . . 16_665 ?
C41 C38 C39 C40 -14(5) 16_665 . . 16_665 ?
C40 C38 C39 N10 -52(4) 16_665 . . . ?
C37 C38 C39 N10 -64(3) . . . . ?
C41 C38 C39 N10 -66(2) 16_665 . . . ?
C40 C38 C39 C41 14(5) 16_665 . . 16_665 ?
C37 C38 C39 C41 2.3(17) . . . 16_665 ?
C39 N10 C40 C39 -8(8) . . . 16_665 ?
C40 N10 C40 C39 -5(6) 16_665 . . 16_665 ?
Ni2 N10 C40 C39 175(6) . . . 16_665 ?
C39 N10 C40 C38 -116(3) . . . 16_665 ?
C39 N10 C40 C38 -108(7) 16_665 . . 16_665 ?
C40 N10 C40 C38 -113(3) 16_665 . . 16_665 ?
Ni2 N10 C40 C38 67(3) . . . 16_665 ?
C39 N10 C40 C41 157(2) . . . . ?
C39 N10 C40 C41 165(7) 16_665 . . . ?
C40 N10 C40 C41 159(2) 16_665 . . . ?
Ni2 N10 C40 C41 -21(2) . . . . ?
C39 N10 C40 C37 -178(2) . . . 16_665 ?
C39 N10 C40 C37 -170(7) 16_665 . . 16_665 ?
C40 N10 C40 C37 -176(2) 16_665 . . 16_665 ?
Ni2 N10 C40 C37 4(2) . . . 16_665 ?
N9 N11 C41 C37 122(3) 16_665 . . 16_665 ?
C42 N11 C41 C37 81(2) . . . 16_665 ?
Ni2 N11 C41 C37 -162(3) . . . 16_665 ?
C37 N11 C41 N9 -122(3) 16_665 . . 16_665 ?
C42 N11 C41 N9 -41.0(16) . . . 16_665 ?
Ni2 N11 C41 N9 76.3(12) . . . 16_665 ?
N9 N11 C41 C40 -139(2) 16_665 . . . ?
C37 N11 C41 C40 100(3) 16_665 . . . ?
C42 N11 C41 C40 -179.7(19) . . . . ?
Ni2 N11 C41 C40 -62(2) . . . . ?
N9 N11 C41 C38 178.2(18) 16_665 . . 16_665 ?
C37 N11 C41 C38 57(2) 16_665 . . 16_665 ?
C42 N11 C41 C38 137.2(15) . . . 16_665 ?
Ni2 N11 C41 C38 -105.6(14) . . . 16_665 ?
N9 N11 C41 C39 -138(2) 16_665 . . 16_665 ?
C37 N11 C41 C39 100(3) 16_665 . . 16_665 ?
C42 N11 C41 C39 -179.2(18) . . . 16_665 ?
Ni2 N11 C41 C39 -61.9(19) . . . 16_665 ?
C39 C40 C41 C37 -122(13) 16_665 . . 16_665 ?
C38 C40 C41 C37 -9(3) 16_665 . . 16_665 ?
N10 C40 C41 C37 125(3) . . . 16_665 ?
C39 C40 C41 N9 153(13) 16_665 . . 16_665 ?
C38 C40 C41 N9 -94(3) 16_665 . . 16_665 ?
N10 C40 C41 N9 39(3) . . . 16_665 ?
C37 C40 C41 N9 -85(3) 16_665 . . 16_665 ?
C39 C40 C41 N11 174(13) 16_665 . . . ?
C38 C40 C41 N11 -73(2) 16_665 . . . ?
N10 C40 C41 N11 60(3) . . . . ?
C37 C40 C41 N11 -65(2) 16_665 . . . ?
C39 C40 C41 C38 -113(13) 16_665 . . 16_665 ?
N10 C40 C41 C38 133(3) . . . 16_665 ?
C37 C40 C41 C38 9(3) 16_665 . . 16_665 ?
C38 C40 C41 C39 113(13) 16_665 . . 16_665 ?
N10 C40 C41 C39 -114(14) . . . 16_665 ?
C37 C40 C41 C39 122(13) 16_665 . . 16_665 ?
C35 N7 C42 C36 30(2) 16_665 . . 16_665 ?
C34 N7 C42 C36 23(2) . . . 16_665 ?
C35 N7 C42 N9 -48(3) 16_665 . . 16_665 ?
C36 N7 C42 N9 -79(2) 16_665 . . 16_665 ?
C34 N7 C42 N9 -55(3) . . . 16_665 ?
C35 N7 C42 N11 -73(3) 16_665 . . . ?
C36 N7 C42 N11 -103(2) 16_665 . . . ?
C34 N7 C42 N11 -79.8(19) . . . . ?
C35 N7 C42 C37 -99(3) 16_665 . . 16_665 ?
C36 N7 C42 C37 -129(3) 16_665 . . 16_665 ?
C34 N7 C42 C37 -106(3) . . . 16_665 ?
N9 N11 C42 C36 47(3) 16_665 . . 16_665 ?
C37 N11 C42 C36 138(3) 16_665 . . 16_665 ?
C41 N11 C42 C36 102(3) . . . 16_665 ?
Ni2 N11 C42 C36 5(4) . . . 16_665 ?
C37 N11 C42 N9 91(3) 16_665 . . 16_665 ?
C41 N11 C42 N9 55(3) . . . 16_665 ?
Ni2 N11 C42 N9 -42(2) . . . 16_665 ?
N9 N11 C42 N7 114(3) 16_665 . . . ?
C37 N11 C42 N7 -156(2) 16_665 . . . ?
C41 N11 C42 N7 168.5(19) . . . . ?
Ni2 N11 C42 N7 72(2) . . . . ?
N9 N11 C42 C37 -91(3) 16_665 . . 16_665 ?
C41 N11 C42 C37 -35.9(18) . . . 16_665 ?
Ni2 N11 C42 C37 -133(3) . . . 16_665 ?
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        63.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.052
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 -0.048 -0.037 -0.001 5220 1469 ' '
_platon_squeeze_details          
;
The diffraction of 1 was very weak due to the presence of
highly disordered pendent arm of azamacrocyclic ligand
and lattice water molecules,
and the attempt to locate the highly disordered pendent arms
and water molecules was unsuccessful.
Therefore, the SQUEEZE routine of PLATON was applied to
remove the diffraction contributed from the disordered section
(twelve disordered water molecules
and one and a half disordered 2-aminobutan-1-ol groups
of azamacrocyclic ligand per asymmetric unit).
The final formula was calculated from the TGA combined
with elemental analysis data.
;
# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Twelve disordered water molecules,
deduced by means of EA and TGA measurement,
and the highly disordered 2-aminobutan-1-ol group
of azamacrocyclic ligand can not be identified,
but it needed to calculate molecular mass.
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 14.72 Perc.
RESPONSE: The highly disordered of 2-aminobutan-1-ol group
of azamacrocyclic ligand and twelve lattice water molecules
could not be satisfactorily modelled. As a result,
the SQUEEZE routine within PLATON was employed to remove
the contribution of the 2-aminobutan-1-ol group and solvents
to the diffraction pattern.
The absence of disordered components from the model results in
a discrepancy between calculated Mu based on assigned atoms
and the actual composition including the solvent molecules.
;
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 38 Perc.
RESPONSE: The diffraction of 1 was very weak, and data was not good enough.
;
# end Validation Reply Form


data_[NiL](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 912387'
_audit_creation_date             2012-11-24
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H31 N5 Ni O, 2(Cl O4)'
_chemical_formula_sum            'C13 H31 Cl2 N5 Ni O9'
_chemical_formula_weight         531.04
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   8.2272(11)
_cell_length_b                   16.486(2)
_cell_length_c                   15.625(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.407(2)
_cell_angle_gamma                90.00
_cell_volume                     2115.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7636
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.01
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_T_max  0.6269
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12558
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.07
_reflns_number_total             4584
_reflns_number_gt                3922
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0643P)^2^+6.3941P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         4584
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.2348(4) 0.4360(2) 0.0887(2) 0.0234(7) Uani 1 1 d . . .
H1A H 0.1399 0.4022 0.1017 0.028 Uiso 1 1 calc R . .
H1B H 0.2302 0.4458 0.0261 0.028 Uiso 1 1 calc R . .
C2 C 0.0810(4) 0.5613(2) 0.1067(2) 0.0255(8) Uani 1 1 d . . .
H2A H -0.0183 0.5282 0.1119 0.031 Uiso 1 1 calc R . .
H2B H 0.0864 0.5785 0.0462 0.031 Uiso 1 1 calc R . .
C3 C 0.0790(5) 0.6338(2) 0.1645(2) 0.0278(8) Uani 1 1 d . . .
H3A H 0.1720 0.6700 0.1545 0.033 Uiso 1 1 calc R . .
H3B H -0.0233 0.6648 0.1538 0.033 Uiso 1 1 calc R . .
C4 C 0.1236(5) 0.6690(3) 0.3163(3) 0.0342(9) Uani 1 1 d . . .
H4A H 0.0417 0.7124 0.3055 0.041 Uiso 1 1 calc R . .
H4B H 0.2324 0.6924 0.3081 0.041 Uiso 1 1 calc R . .
C5 C 0.1169(5) 0.6393(3) 0.4077(3) 0.0377(10) Uani 1 1 d . . .
H5A H 0.1219 0.6865 0.4468 0.045 Uiso 1 1 calc R . .
H5B H 0.0117 0.6115 0.4141 0.045 Uiso 1 1 calc R . .
C6 C 0.2542(5) 0.5816(3) 0.4336(2) 0.0333(9) Uani 1 1 d . . .
H6A H 0.3596 0.6084 0.4249 0.040 Uiso 1 1 calc R . .
H6B H 0.2505 0.5689 0.4954 0.040 Uiso 1 1 calc R . .
C7 C 0.3762(5) 0.4491(2) 0.4140(2) 0.0265(8) Uani 1 1 d . . .
H7A H 0.3558 0.4282 0.4717 0.032 Uiso 1 1 calc R . .
H7B H 0.4822 0.4777 0.4170 0.032 Uiso 1 1 calc R . .
C8 C 0.3777(5) 0.3805(2) 0.3504(2) 0.0259(8) Uani 1 1 d . . .
H8A H 0.4731 0.3449 0.3630 0.031 Uiso 1 1 calc R . .
H8B H 0.2774 0.3476 0.3524 0.031 Uiso 1 1 calc R . .
C9 C 0.3737(5) 0.3563(2) 0.1971(2) 0.0252(7) Uani 1 1 d . . .
H9A H 0.4633 0.3166 0.2061 0.030 Uiso 1 1 calc R . .
H9B H 0.2691 0.3270 0.1998 0.030 Uiso 1 1 calc R . .
C10 C 0.4609(5) 0.3466(2) 0.0479(2) 0.0294(8) Uani 1 1 d . . .
H10 H 0.4311 0.3738 -0.0080 0.035 Uiso 1 1 calc R . .
C11 C 0.6466(5) 0.3543(3) 0.0622(3) 0.0365(9) Uani 1 1 d . . .
H11A H 0.6800 0.3319 0.1193 0.044 Uiso 1 1 calc R . .
H11B H 0.6985 0.3210 0.0187 0.044 Uiso 1 1 calc R . .
C12 C 0.4064(6) 0.2601(3) 0.0381(3) 0.0409(10) Uani 1 1 d . . .
H12A H 0.4658 0.2348 -0.0083 0.049 Uiso 1 1 calc R . .
H12B H 0.4371 0.2307 0.0919 0.049 Uiso 1 1 calc R . .
C13 C 0.2279(6) 0.2496(3) 0.0180(3) 0.0468(12) Uani 1 1 d . . .
H13A H 0.1682 0.2667 0.0674 0.070 Uiso 1 1 calc R . .
H13B H 0.2044 0.1924 0.0054 0.070 Uiso 1 1 calc R . .
H13C H 0.1937 0.2828 -0.0319 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.60525(11) 0.62599(6) 0.22433(7) 0.0323(2) Uani 1 1 d . . .
Cl2 Cl 0.87906(11) 0.39222(6) 0.31643(6) 0.0307(2) Uani 1 1 d . . .
N1 N 0.3823(4) 0.39424(18) 0.11427(18) 0.0232(6) Uani 1 1 d . . .
N2 N 0.2283(3) 0.51434(17) 0.13491(18) 0.0198(6) Uani 1 1 d . . .
H2C H 0.3174 0.5445 0.1194 0.024 Uiso 1 1 calc R . .
N3 N 0.0913(4) 0.60220(19) 0.25398(19) 0.0252(6) Uani 1 1 d . . .
H3C H -0.0109 0.5817 0.2646 0.030 Uiso 1 1 calc R . .
N4 N 0.2436(4) 0.50509(19) 0.38345(19) 0.0241(6) Uani 1 1 d . . .
H4C H 0.1467 0.4803 0.3967 0.029 Uiso 1 1 calc R . .
N5 N 0.3869(4) 0.41918(17) 0.26486(17) 0.0201(6) Uani 1 1 d . . .
H5C H 0.4913 0.4406 0.2636 0.024 Uiso 1 1 calc R . .
Ni1 Ni 0.23950(5) 0.51071(3) 0.25897(3) 0.01816(14) Uani 1 1 d . . .
O1 O 0.7038(4) 0.43275(19) 0.0575(2) 0.0403(7) Uani 1 1 d . . .
H1 H 0.6725 0.4597 0.0991 0.061 Uiso 1 1 calc R . .
O2 O 0.5324(5) 0.5956(2) 0.2983(2) 0.0580(10) Uani 1 1 d . . .
O3 O 0.7438(4) 0.6731(2) 0.2507(3) 0.0547(10) Uani 1 1 d . . .
O4 O 0.6526(7) 0.5605(2) 0.1730(3) 0.0909(17) Uani 1 1 d . . .
O5 O 0.4910(5) 0.6740(3) 0.1743(3) 0.0846(15) Uani 1 1 d . . .
O6 O 0.8712(8) 0.4714(3) 0.3535(4) 0.112(2) Uani 1 1 d . . .
O7 O 0.9611(6) 0.3513(4) 0.3813(3) 0.114(2) Uani 1 1 d . . .
O8 O 0.9791(5) 0.3950(3) 0.2438(2) 0.0690(12) Uani 1 1 d . . .
O9 O 0.7305(6) 0.3597(5) 0.2943(4) 0.124(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0261(18) 0.0274(18) 0.0168(15) 0.0010(13) 0.0025(13) 0.0003(14)
C2 0.0200(17) 0.035(2) 0.0221(17) 0.0062(15) 0.0024(13) 0.0040(14)
C3 0.0245(18) 0.032(2) 0.0270(18) 0.0045(15) 0.0030(14) 0.0091(15)
C4 0.033(2) 0.032(2) 0.037(2) -0.0091(17) -0.0025(17) 0.0112(16)
C5 0.036(2) 0.046(2) 0.031(2) -0.0147(18) 0.0044(17) 0.0139(19)
C6 0.032(2) 0.043(2) 0.0253(18) -0.0107(17) -0.0009(15) 0.0079(17)
C7 0.0283(19) 0.034(2) 0.0171(16) 0.0030(14) -0.0019(13) 0.0061(15)
C8 0.0304(19) 0.0290(19) 0.0184(16) 0.0053(14) 0.0022(14) 0.0035(15)
C9 0.035(2) 0.0202(17) 0.0209(17) 0.0009(13) 0.0018(14) 0.0027(14)
C10 0.039(2) 0.0274(19) 0.0228(17) -0.0007(15) 0.0075(15) 0.0058(16)
C11 0.036(2) 0.035(2) 0.040(2) 0.0034(18) 0.0142(18) 0.0058(17)
C12 0.052(3) 0.034(2) 0.038(2) -0.0045(18) 0.013(2) -0.001(2)
C13 0.049(3) 0.040(3) 0.052(3) -0.020(2) 0.009(2) -0.010(2)
Cl1 0.0274(5) 0.0255(5) 0.0446(6) -0.0084(4) 0.0076(4) -0.0068(3)
Cl2 0.0217(4) 0.0381(5) 0.0322(5) 0.0005(4) 0.0011(3) 0.0007(4)
N1 0.0278(16) 0.0242(15) 0.0183(14) 0.0009(11) 0.0058(11) 0.0042(12)
N2 0.0191(14) 0.0211(14) 0.0193(13) 0.0042(11) 0.0018(11) -0.0003(11)
N3 0.0213(15) 0.0301(16) 0.0244(15) -0.0018(13) 0.0023(12) 0.0058(12)
N4 0.0192(14) 0.0341(17) 0.0191(14) -0.0013(12) 0.0021(11) 0.0021(12)
N5 0.0217(14) 0.0215(14) 0.0172(13) 0.0016(11) 0.0017(11) 0.0020(11)
Ni1 0.0165(2) 0.0218(2) 0.0163(2) 0.00020(16) 0.00157(15) 0.00280(16)
O1 0.0402(17) 0.0378(16) 0.0453(18) -0.0066(13) 0.0212(14) -0.0066(13)
O2 0.054(2) 0.070(2) 0.052(2) -0.0034(18) 0.0178(17) -0.0186(19)
O3 0.0274(17) 0.050(2) 0.087(3) -0.0180(19) 0.0101(17) -0.0145(14)
O4 0.161(5) 0.042(2) 0.074(3) -0.033(2) 0.041(3) -0.010(3)
O5 0.043(2) 0.103(4) 0.107(4) 0.046(3) -0.008(2) 0.005(2)
O6 0.147(5) 0.061(3) 0.140(5) -0.019(3) 0.100(4) -0.011(3)
O7 0.075(3) 0.195(7) 0.073(3) 0.066(4) 0.009(3) 0.038(4)
O8 0.056(2) 0.104(3) 0.049(2) -0.020(2) 0.0229(18) -0.031(2)
O9 0.042(2) 0.221(8) 0.111(4) -0.068(5) 0.018(2) -0.057(4)
_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 N1 1.431(5) . ?
C1 N2 1.483(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.483(4) . ?
C2 C3 1.499(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N3 1.489(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.483(5) . ?
C4 C5 1.514(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.486(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.485(5) . ?
C7 C8 1.506(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N5 1.486(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.443(4) . ?
C9 N5 1.481(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.480(4) . ?
C10 C12 1.500(6) . ?
C10 C11 1.536(6) . ?
C10 H10 1.0000 . ?
C11 O1 1.379(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.494(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 O4 1.414(4) . ?
Cl1 O3 1.421(3) . ?
Cl1 O2 1.424(4) . ?
Cl1 O5 1.426(4) . ?
Cl2 O9 1.361(4) . ?
Cl2 O7 1.363(5) . ?
Cl2 O6 1.431(5) . ?
Cl2 O8 1.441(4) . ?
N2 Ni1 1.936(3) . ?
N2 H2C 0.9300 . ?
N3 Ni1 1.938(3) . ?
N3 H3C 0.9300 . ?
N4 Ni1 1.946(3) . ?
N4 H4C 0.9300 . ?
N5 Ni1 1.935(3) . ?
N5 H5C 0.9300 . ?
O1 H1 0.8400 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 109.7(3) . . ?
N1 C1 H1A 109.7 . . ?
N2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C3 106.0(3) . . ?
N2 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
N2 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N3 C3 C2 106.5(3) . . ?
N3 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
N3 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N3 C4 C5 111.3(4) . . ?
N3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 112.8(3) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 111.9(3) . . ?
N4 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 106.8(3) . . ?
N4 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
N4 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
N5 C8 C7 105.9(3) . . ?
N5 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N5 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N1 C9 N5 109.4(3) . . ?
N1 C9 H9A 109.8 . . ?
N5 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N5 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C12 115.8(3) . . ?
N1 C10 C11 109.1(3) . . ?
C12 C10 C11 112.5(3) . . ?
N1 C10 H10 106.3 . . ?
C12 C10 H10 106.3 . . ?
C11 C10 H10 106.3 . . ?
O1 C11 C10 114.2(3) . . ?
O1 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
O1 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C10 114.6(4) . . ?
C13 C12 H12A 108.6 . . ?
C10 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C10 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 Cl1 O3 109.8(3) . . ?
O4 Cl1 O2 109.6(3) . . ?
O3 Cl1 O2 109.0(2) . . ?
O4 Cl1 O5 107.9(3) . . ?
O3 Cl1 O5 110.3(3) . . ?
O2 Cl1 O5 110.1(3) . . ?
O9 Cl2 O7 113.1(4) . . ?
O9 Cl2 O6 113.7(4) . . ?
O7 Cl2 O6 100.5(4) . . ?
O9 Cl2 O8 111.0(3) . . ?
O7 Cl2 O8 108.7(3) . . ?
O6 Cl2 O8 109.4(3) . . ?
C1 N1 C9 111.9(3) . . ?
C1 N1 C10 117.3(3) . . ?
C9 N1 C10 116.4(3) . . ?
C2 N2 C1 111.3(3) . . ?
C2 N2 Ni1 107.7(2) . . ?
C1 N2 Ni1 117.4(2) . . ?
C2 N2 H2C 106.6 . . ?
C1 N2 H2C 106.6 . . ?
Ni1 N2 H2C 106.6 . . ?
C4 N3 C3 110.8(3) . . ?
C4 N3 Ni1 117.6(2) . . ?
C3 N3 Ni1 108.5(2) . . ?
C4 N3 H3C 106.4 . . ?
C3 N3 H3C 106.4 . . ?
Ni1 N3 H3C 106.4 . . ?
C7 N4 C6 109.8(3) . . ?
C7 N4 Ni1 108.6(2) . . ?
C6 N4 Ni1 119.0(2) . . ?
C7 N4 H4C 106.2 . . ?
C6 N4 H4C 106.2 . . ?
Ni1 N4 H4C 106.2 . . ?
C9 N5 C8 109.7(3) . . ?
C9 N5 Ni1 119.5(2) . . ?
C8 N5 Ni1 108.2(2) . . ?
C9 N5 H5C 106.2 . . ?
C8 N5 H5C 106.2 . . ?
Ni1 N5 H5C 106.2 . . ?
N5 Ni1 N2 93.68(12) . . ?
N5 Ni1 N3 179.54(13) . . ?
N2 Ni1 N3 86.75(12) . . ?
N5 Ni1 N4 86.65(12) . . ?
N2 Ni1 N4 178.03(12) . . ?
N3 Ni1 N4 92.92(13) . . ?
C11 O1 H1 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N3 -53.4(4) . . . . ?
N3 C4 C5 C6 67.4(5) . . . . ?
C4 C5 C6 N4 -64.9(5) . . . . ?
N4 C7 C8 N5 52.7(4) . . . . ?
N1 C10 C11 O1 -60.1(4) . . . . ?
C12 C10 C11 O1 169.9(3) . . . . ?
N1 C10 C12 C13 57.6(5) . . . . ?
C11 C10 C12 C13 -176.0(4) . . . . ?
N2 C1 N1 C9 77.4(4) . . . . ?
N2 C1 N1 C10 -144.3(3) . . . . ?
N5 C9 N1 C1 -74.4(4) . . . . ?
N5 C9 N1 C10 146.9(3) . . . . ?
C12 C10 N1 C1 -88.9(4) . . . . ?
C11 C10 N1 C1 142.9(3) . . . . ?
C12 C10 N1 C9 47.5(5) . . . . ?
C11 C10 N1 C9 -80.6(4) . . . . ?
C3 C2 N2 C1 173.7(3) . . . . ?
C3 C2 N2 Ni1 43.8(3) . . . . ?
N1 C1 N2 C2 177.1(3) . . . . ?
N1 C1 N2 Ni1 -58.3(3) . . . . ?
C5 C4 N3 C3 173.4(3) . . . . ?
C5 C4 N3 Ni1 -60.9(4) . . . . ?
C2 C3 N3 C4 168.6(3) . . . . ?
C2 C3 N3 Ni1 38.0(3) . . . . ?
C8 C7 N4 C6 -169.6(3) . . . . ?
C8 C7 N4 Ni1 -37.9(3) . . . . ?
C5 C6 N4 C7 -177.4(3) . . . . ?
C5 C6 N4 Ni1 56.6(4) . . . . ?
N1 C9 N5 C8 179.8(3) . . . . ?
N1 C9 N5 Ni1 54.1(4) . . . . ?
C7 C8 N5 C9 -174.8(3) . . . . ?
C7 C8 N5 Ni1 -42.9(3) . . . . ?
C9 N5 Ni1 N2 -33.6(3) . . . . ?
C8 N5 Ni1 N2 -160.1(2) . . . . ?
C9 N5 Ni1 N3 125(17) . . . . ?
C8 N5 Ni1 N3 -2(17) . . . . ?
C9 N5 Ni1 N4 144.4(3) . . . . ?
C8 N5 Ni1 N4 18.0(2) . . . . ?
C2 N2 Ni1 N5 161.3(2) . . . . ?
C1 N2 Ni1 N5 34.9(2) . . . . ?
C2 N2 Ni1 N3 -18.5(2) . . . . ?
C1 N2 Ni1 N3 -144.9(3) . . . . ?
C2 N2 Ni1 N4 62(4) . . . . ?
C1 N2 Ni1 N4 -65(4) . . . . ?
C4 N3 Ni1 N5 64(17) . . . . ?
C3 N3 Ni1 N5 -170(82) . . . . ?
C4 N3 Ni1 N2 -137.9(3) . . . . ?
C3 N3 Ni1 N2 -11.1(2) . . . . ?
C4 N3 Ni1 N4 44.0(3) . . . . ?
C3 N3 Ni1 N4 170.8(2) . . . . ?
C7 N4 Ni1 N5 11.4(2) . . . . ?
C6 N4 Ni1 N5 138.0(3) . . . . ?
C7 N4 Ni1 N2 111(4) . . . . ?
C6 N4 Ni1 N2 -122(4) . . . . ?
C7 N4 Ni1 N3 -168.7(2) . . . . ?
C6 N4 Ni1 N3 -42.2(3) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3C O6 0.93 2.52 3.269(6) 138.0 1_455
N3 H3C O3 0.93 2.52 3.086(4) 119.6 1_455
N4 H4C O6 0.93 2.33 3.122(7) 142.7 1_455
N5 H5C O9 0.93 2.40 3.002(7) 122.0 .
N5 H5C O2 0.93 2.63 3.176(5) 118.2 .
O1 H1 O4 0.84 2.04 2.821(5) 155.4 .
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.105