# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1400221'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12.19 B0.38 N1.14 Ni0.19 O0 S0'
_chemical_formula_weight         187.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.5550(7)
_cell_length_b                   12.0464(4)
_cell_length_c                   27.2008(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.496(5)
_cell_angle_gamma                90
_cell_volume                     5201.3(4)
_cell_formula_units_Z            21
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8896
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      30.3

_exptl_crystal_description       cubic
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.420
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-phi
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65074
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         30.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14036
_reflns_number_gt                6875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX V1.64.05'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1532P)²+7.0563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14036
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2689
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_restrained_S_all      0.790
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.98131(3) 0.43582(4) 0.76198(2) 0.05067(18) Uani 1 1 d . . . . .
N1 N 0.9688(2) 0.5493(2) 0.71353(13) 0.0547(8) Uani 1 1 d . . . . .
C6 C 0.8979(2) 0.2479(3) 0.71565(15) 0.0558(9) Uani 1 1 d . . . . .
H6A H 0.9048 0.1787 0.6991 0.067 Uiso 1 1 calc R U . . .
H6B H 0.8402 0.2727 0.7014 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7255(2) 0.0964(3) 0.60952(13) 0.0490(8) Uani 1 1 d . . . . .
C31 C 1.0328(3) -0.0491(3) 0.62926(19) 0.0633(11) Uani 1 1 d . . . . .
H31 H 1.0881 -0.0524 0.6275 0.076 Uiso 1 1 calc R U . . .
N2 N 0.95699(19) 0.3331(2) 0.70594(12) 0.0498(7) Uani 1 1 d . . . . .
N3 N 0.9902(2) 0.3034(3) 0.80167(12) 0.0581(8) Uani 1 1 d . . . . .
C27 C 0.7356(3) 0.0518(3) 0.72282(15) 0.0569(9) Uani 1 1 d . . . . .
H27 H 0.7143 0.1166 0.7053 0.068 Uiso 1 1 calc R U . . .
N4 N 1.0200(2) 0.5117(3) 0.82524(14) 0.0676(9) Uani 1 1 d . . . . .
C58 C 1.2056(2) 0.3733(3) 0.59012(14) 0.0485(8) Uani 1 1 d . . . . .
C32 C 0.9663(3) -0.0573(3) 0.58547(18) 0.0634(11) Uani 1 1 d . . . . .
H32 H 0.9764 -0.0673 0.5538 0.076 Uiso 1 1 calc R U . . .
C3 C 1.0291(3) 0.4414(4) 0.86444(17) 0.0733(13) Uani 1 1 d . . . . .
B1 B 0.7643(3) -0.0238(3) 0.63544(15) 0.0451(9) Uani 1 1 d . . . . .
C22 C 0.7608(2) -0.0332(3) 0.69578(14) 0.0489(8) Uani 1 1 d . . . . .
C23 C 0.7921(3) -0.1269(3) 0.72526(15) 0.0596(10) Uani 1 1 d . . . . .
H23 H 0.8093 -0.1872 0.7094 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6452(3) 0.1331(3) 0.60964(15) 0.0591(10) Uani 1 1 d . . . . .
H35 H 0.6135 0.0887 0.6252 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8844(2) -0.0506(3) 0.58855(15) 0.0533(9) Uani 1 1 d . . . . .
H33 H 0.8407 -0.0566 0.5584 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9179(4) 0.5824(5) 0.5762(2) 0.104(2) Uani 1 1 d . . . . .
H14A H 0.9202 0.6539 0.5610 0.156 Uiso 1 1 calc R U . . .
H14B H 0.9563 0.5328 0.5668 0.156 Uiso 1 1 calc R U . . .
H14C H 0.8617 0.5534 0.5641 0.156 Uiso 1 1 calc R U . . .
C39 C 0.7678(3) 0.1672(3) 0.58458(15) 0.0560(9) Uani 1 1 d . . . . .
H39 H 0.8216 0.1473 0.5834 0.067 Uiso 1 1 calc R U . . .
C29 C 0.9339(2) -0.0286(3) 0.67829(15) 0.0508(9) Uani 1 1 d . . . . .
H29 H 0.9248 -0.0188 0.7102 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7734(3) -0.0483(4) 0.80263(16) 0.0633(11) Uani 1 1 d . . . . .
H25 H 0.7781 -0.0530 0.8375 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7113(2) -0.1279(3) 0.60098(14) 0.0502(8) Uani 1 1 d . . . . .
C26 C 0.7407(3) 0.0447(4) 0.77486(17) 0.0687(12) Uani 1 1 d . . . . .
H26 H 0.7218 0.1034 0.7908 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6547(3) 0.2992(4) 0.56334(16) 0.0711(13) Uani 1 1 d . . . . .
H37 H 0.6316 0.3657 0.5484 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8638(2) -0.0351(3) 0.63488(13) 0.0455(8) Uani 1 1 d . . . . .
C24 C 0.7989(3) -0.1341(4) 0.77733(16) 0.0657(11) Uani 1 1 d . . . . .
H24 H 0.8210 -0.1980 0.7953 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6350(3) -0.1157(4) 0.56262(15) 0.0648(11) Uani 1 1 d . . . . .
H17 H 0.6105 -0.0456 0.5570 0.078 Uiso 1 1 calc R U . . .
C30 C 1.0162(3) -0.0360(3) 0.67574(18) 0.0621(11) Uani 1 1 d . . . . .
H30 H 1.0606 -0.0321 0.7057 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6105(3) 0.2330(4) 0.58761(16) 0.0686(12) Uani 1 1 d . . . . .
H36 H 0.5575 0.2548 0.5894 0.082 Uiso 1 1 calc R U . . .
N5 N 0.9413(2) 0.5936(3) 0.63217(16) 0.0719(10) Uani 1 1 d . . . . .
C11 C 0.9451(2) 0.5108(3) 0.66618(16) 0.0561(9) Uani 1 1 d . . . . .
C38 C 0.7332(3) 0.2670(3) 0.56112(16) 0.0653(11) Uani 1 1 d . . . . .
H38 H 0.7631 0.3109 0.5442 0.078 Uiso 1 1 calc R U . . .
C10 C 0.9219(3) 0.3922(4) 0.65604(15) 0.0648(11) Uani 1 1 d . . . . .
H10A H 0.9459 0.3626 0.6301 0.078 Uiso 1 1 calc R U . . .
H10B H 0.8611 0.3838 0.6442 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9800(3) 0.6611(3) 0.7103(2) 0.0746(13) Uani 1 1 d . . . . .
H13 H 0.9960 0.7100 0.7378 0.089 Uiso 1 1 calc R U . . .
C21 C 0.7406(3) -0.2368(3) 0.60697(17) 0.0670(11) Uani 1 1 d . . . . .
H21 H 0.7908 -0.2506 0.6322 0.080 Uiso 1 1 calc R U . . .
C1 C 1.0635(3) 0.6063(5) 0.8447(2) 0.0835(15) Uani 1 1 d . . . . .
H1 H 1.0676 0.6700 0.8262 0.100 Uiso 1 1 calc R U . . .
C12 C 0.9639(3) 0.6886(4) 0.6604(2) 0.0850(15) Uani 1 1 d . . . . .
H12 H 0.9676 0.7593 0.6475 0.102 Uiso 1 1 calc R U . . .
C8 C 1.0737(3) 0.2070(4) 0.75221(18) 0.0694(12) Uani 1 1 d . . . . .
H8A H 1.0407 0.1392 0.7462 0.083 Uiso 1 1 calc R U . . .
H8B H 1.1313 0.1872 0.7540 0.083 Uiso 1 1 calc R U . . .
C5 C 0.9162(3) 0.2300(4) 0.77334(17) 0.0664(11) Uani 1 1 d . . . . .
H5A H 0.9299 0.1526 0.7816 0.080 Uiso 1 1 calc R U . . .
H5B H 0.8668 0.2485 0.7841 0.080 Uiso 1 1 calc R U . . .
C59 C 1.2354(3) 0.3249(3) 0.55226(15) 0.0595(10) Uani 1 1 d . . . . .
H59 H 1.2764 0.3625 0.5414 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6260(3) -0.3093(5) 0.5401(2) 0.0805(15) Uani 1 1 d . . . . .
H19 H 0.5986 -0.3683 0.5202 0.097 Uiso 1 1 calc R U . . .
C7 C 1.0726(3) 0.2530(4) 0.80285(17) 0.0660(11) Uani 1 1 d . . . . .
H7A H 1.0852 0.1939 0.8281 0.079 Uiso 1 1 calc R U . . .
H7B H 1.1163 0.3088 0.8134 0.079 Uiso 1 1 calc R U . . .
C9 C 1.0408(3) 0.2824(4) 0.70718(17) 0.0650(11) Uani 1 1 d . . . . .
H9A H 1.0348 0.2408 0.6758 0.078 Uiso 1 1 calc R U . . .
H9B H 1.0813 0.3413 0.7085 0.078 Uiso 1 1 calc R U . . .
C20 C 0.7005(4) -0.3255(4) 0.5783(2) 0.0795(14) Uani 1 1 d . . . . .
H20 H 0.7235 -0.3963 0.5846 0.095 Uiso 1 1 calc R U . . .
C62 C 1.1152(4) 0.2105(4) 0.58217(19) 0.0890(17) Uani 1 1 d . . . . .
H62 H 1.0742 0.1725 0.5927 0.107 Uiso 1 1 calc R U . . .
C61 C 1.1488(3) 0.1642(4) 0.54587(18) 0.0781(14) Uani 1 1 d . . . . .
H61 H 1.1321 0.0940 0.5325 0.094 Uiso 1 1 calc R U . . .
C60 C 1.2073(3) 0.2236(4) 0.52992(19) 0.0735(13) Uani 1 1 d . . . . .
H60 H 1.2281 0.1959 0.5040 0.088 Uiso 1 1 calc R U . . .
N6 N 1.0782(3) 0.4859(5) 0.90725(16) 0.0969(15) Uani 1 1 d . . . . .
C40 C 1.2307(2) 0.4982(3) 0.67560(15) 0.0538(9) Uani 1 1 d . . . . .
C44 C 1.1957(3) 0.5903(5) 0.7472(2) 0.0803(15) Uani 1 1 d . . . . .
H44 H 1.1735 0.6520 0.7593 0.096 Uiso 1 1 calc R U . . .
C43 C 1.2260(3) 0.5031(5) 0.77997(18) 0.0800(15) Uani 1 1 d . . . . .
H43 H 1.2262 0.5060 0.8142 0.096 Uiso 1 1 calc R U . . .
C18 C 0.5938(3) -0.2043(5) 0.53236(18) 0.0802(14) Uani 1 1 d . . . . .
H18 H 0.5440 -0.1914 0.5067 0.096 Uiso 1 1 calc R U . . .
C63 C 1.1426(3) 0.3138(4) 0.60286(19) 0.0778(14) Uani 1 1 d . . . . .
H63 H 1.1177 0.3445 0.6263 0.093 Uiso 1 1 calc R U . . .
C4 C 0.9869(4) 0.3311(5) 0.85400(17) 0.0851(15) Uani 1 1 d . . . . .
H4A H 1.0168 0.2761 0.8785 0.102 Uiso 1 1 calc R U . . .
H4B H 0.9291 0.3355 0.8555 0.102 Uiso 1 1 calc R U . . .
C2 C 1.0994(4) 0.5907(7) 0.8957(2) 0.107(2) Uani 1 1 d . . . . .
H2 H 1.1323 0.6416 0.9185 0.129 Uiso 1 1 calc R U . . .
C15 C 1.1080(5) 0.4291(8) 0.9572(2) 0.150(3) Uani 1 1 d . . . . .
H15A H 1.1425 0.4790 0.9820 0.225 Uiso 1 1 calc R U . . .
H15B H 1.0605 0.4065 0.9684 0.225 Uiso 1 1 calc R U . . .
H15C H 1.1405 0.3650 0.9538 0.225 Uiso 1 1 calc R U . . .
C41 C 1.2576(3) 0.4096(4) 0.70977(16) 0.0615(10) Uani 1 1 d . . . . .
H41 H 1.2776 0.3460 0.6978 0.074 Uiso 1 1 calc R U . . .
C42 C 1.2559(3) 0.4119(5) 0.76061(17) 0.0742(13) Uani 1 1 d . . . . .
H42 H 1.2753 0.3510 0.7816 0.089 Uiso 1 1 calc R U . . .
C46 C 1.1875(2) 0.5964(3) 0.58117(15) 0.0514(8) Uani 1 1 d . . . . .
C52 C 1.3400(2) 0.5055(3) 0.61758(14) 0.0481(8) Uani 1 1 d . . . . .
C53 C 1.3640(2) 0.5524(3) 0.57640(16) 0.0573(9) Uani 1 1 d . . . . .
H53 H 1.3222 0.5817 0.5490 0.069 Uiso 1 1 calc R U . . .
C47 C 1.1164(3) 0.5808(4) 0.53953(17) 0.0628(10) Uani 1 1 d . . . . .
H47 H 1.0957 0.5092 0.5318 0.075 Uiso 1 1 calc R U . . .
C57 C 1.4066(3) 0.4618(3) 0.65660(16) 0.0569(9) Uani 1 1 d . . . . .
H57 H 1.3948 0.4295 0.6848 0.068 Uiso 1 1 calc R U . . .
C45 C 1.1976(3) 0.5880(4) 0.69632(18) 0.0663(11) Uani 1 1 d . . . . .
H45 H 1.1761 0.6483 0.6753 0.080 Uiso 1 1 calc R U . . .
C51 C 1.2131(3) 0.7074(4) 0.5901(2) 0.0722(12) Uani 1 1 d . . . . .
H51 H 1.2598 0.7228 0.6176 0.087 Uiso 1 1 calc R U . . .
B2 B 1.2389(2) 0.4945(4) 0.61645(17) 0.0489(9) Uani 1 1 d . . . . .
C48 C 1.0752(3) 0.6680(4) 0.5092(2) 0.0798(14) Uani 1 1 d . . . . .
H48 H 1.0283 0.6537 0.4816 0.096 Uiso 1 1 calc R U . . .
C56 C 1.4895(3) 0.4648(4) 0.65491(19) 0.0667(11) Uani 1 1 d . . . . .
H56 H 1.5315 0.4341 0.6817 0.080 Uiso 1 1 calc R U . . .
C49 C 1.1029(3) 0.7743(4) 0.5194(2) 0.0823(15) Uani 1 1 d . . . . .
H49 H 1.0751 0.8324 0.4990 0.099 Uiso 1 1 calc R U . . .
C50 C 1.1731(3) 0.7951(4) 0.5604(2) 0.0815(14) Uani 1 1 d . . . . .
H50 H 1.1929 0.8672 0.5678 0.098 Uiso 1 1 calc R U . . .
C55 C 1.5105(3) 0.5126(4) 0.61410(19) 0.0714(12) Uani 1 1 d . . . . .
H55 H 1.5661 0.5149 0.6131 0.086 Uiso 1 1 calc R U . . .
C54 C 1.4465(3) 0.5570(4) 0.57476(18) 0.0675(11) Uani 1 1 d . . . . .
H54 H 1.4592 0.5902 0.5470 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.869(3) . ?
Ni1 N4 1.892(3) . ?
Ni1 N3 1.909(3) . ?
Ni1 N2 1.915(3) . ?
N1 C11 1.319(5) . ?
N1 C13 1.366(5) . ?
C6 N2 1.492(5) . ?
C6 C5 1.527(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C34 C39 1.395(5) . ?
C34 C35 1.403(5) . ?
C34 B1 1.658(5) . ?
C31 C32 1.377(6) . ?
C31 C30 1.377(6) . ?
C31 H31 0.9300 . ?
N2 C10 1.496(5) . ?
N2 C9 1.507(5) . ?
N3 C4 1.478(5) . ?
N3 C7 1.485(5) . ?
N3 C5 1.529(5) . ?
C27 C22 1.392(5) . ?
C27 C26 1.397(6) . ?
C27 H27 0.9300 . ?
N4 C3 1.336(6) . ?
N4 C1 1.372(6) . ?
C58 C63 1.387(5) . ?
C58 C59 1.391(5) . ?
C58 B2 1.650(6) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9300 . ?
C3 N6 1.329(6) . ?
C3 C4 1.491(7) . ?
B1 C28 1.658(5) . ?
B1 C16 1.660(5) . ?
B1 C22 1.662(5) . ?
C22 C23 1.396(5) . ?
C23 C24 1.392(6) . ?
C23 H23 0.9300 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9300 . ?
C33 C28 1.408(5) . ?
C33 H33 0.9300 . ?
C14 N5 1.468(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C39 C38 1.405(6) . ?
C39 H39 0.9300 . ?
C29 C30 1.386(6) . ?
C29 C28 1.403(5) . ?
C29 H29 0.9300 . ?
C25 C24 1.373(6) . ?
C25 C26 1.373(6) . ?
C25 H25 0.9300 . ?
C16 C21 1.392(6) . ?
C16 C17 1.399(6) . ?
C26 H26 0.9300 . ?
C37 C36 1.371(7) . ?
C37 C38 1.373(6) . ?
C37 H37 0.9300 . ?
C24 H24 0.9300 . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
N5 C11 1.349(5) . ?
N5 C12 1.370(7) . ?
C11 C10 1.486(6) . ?
C38 H38 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 C12 1.347(7) . ?
C13 H13 0.9300 . ?
C21 C20 1.378(6) . ?
C21 H21 0.9300 . ?
C1 C2 1.358(8) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C8 C7 1.490(6) . ?
C8 C9 1.498(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C59 C60 1.383(6) . ?
C59 H59 0.9300 . ?
C19 C18 1.366(8) . ?
C19 C20 1.382(7) . ?
C19 H19 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C20 H20 0.9300 . ?
C62 C61 1.381(7) . ?
C62 C63 1.388(6) . ?
C62 H62 0.9300 . ?
C61 C60 1.370(7) . ?
C61 H61 0.9300 . ?
C60 H60 0.9300 . ?
N6 C2 1.371(9) . ?
N6 C15 1.476(8) . ?
C40 C45 1.401(6) . ?
C40 C41 1.402(6) . ?
C40 B2 1.653(6) . ?
C44 C43 1.377(8) . ?
C44 C45 1.393(6) . ?
C44 H44 0.9300 . ?
C43 C42 1.370(7) . ?
C43 H43 0.9300 . ?
C18 H18 0.9300 . ?
C63 H63 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C46 C47 1.395(5) . ?
C46 C51 1.403(6) . ?
C46 B2 1.640(6) . ?
C52 C57 1.397(5) . ?
C52 C53 1.408(5) . ?
C52 B2 1.671(5) . ?
C53 C54 1.381(6) . ?
C53 H53 0.9300 . ?
C47 C48 1.389(6) . ?
C47 H47 0.9300 . ?
C57 C56 1.386(6) . ?
C57 H57 0.9300 . ?
C45 H45 0.9300 . ?
C51 C50 1.379(7) . ?
C51 H51 0.9300 . ?
C48 C49 1.362(7) . ?
C48 H48 0.9300 . ?
C56 C55 1.380(7) . ?
C56 H56 0.9300 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C55 C54 1.381(6) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?

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 Ni1 N4 103.25(16) . . ?
N1 Ni1 N3 170.27(14) . . ?
N4 Ni1 N3 86.40(16) . . ?
N1 Ni1 N2 87.45(14) . . ?
N4 Ni1 N2 167.46(15) . . ?
N3 Ni1 N2 82.83(14) . . ?
C11 N1 C13 106.9(4) . . ?
C11 N1 Ni1 112.0(3) . . ?
C13 N1 Ni1 141.0(3) . . ?
N2 C6 C5 109.3(3) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C39 C34 C35 114.6(4) . . ?
C39 C34 B1 123.6(3) . . ?
C35 C34 B1 121.8(3) . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C6 N2 C10 112.5(3) . . ?
C6 N2 C9 111.3(3) . . ?
C10 N2 C9 109.3(3) . . ?
C6 N2 Ni1 107.7(2) . . ?
C10 N2 Ni1 110.8(2) . . ?
C9 N2 Ni1 105.0(2) . . ?
C4 N3 C7 110.8(4) . . ?
C4 N3 C5 111.9(4) . . ?
C7 N3 C5 111.9(3) . . ?
C4 N3 Ni1 109.8(3) . . ?
C7 N3 Ni1 106.1(3) . . ?
C5 N3 Ni1 106.1(2) . . ?
C22 C27 C26 123.4(4) . . ?
C22 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C3 N4 C1 106.9(4) . . ?
C3 N4 Ni1 110.6(3) . . ?
C1 N4 Ni1 139.2(4) . . ?
C63 C58 C59 114.7(4) . . ?
C63 C58 B2 122.1(3) . . ?
C59 C58 B2 123.2(3) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N6 C3 N4 110.3(5) . . ?
N6 C3 C4 131.6(5) . . ?
N4 C3 C4 118.2(4) . . ?
C34 B1 C28 109.5(3) . . ?
C34 B1 C16 110.0(3) . . ?
C28 B1 C16 107.4(3) . . ?
C34 B1 C22 111.2(3) . . ?
C28 B1 C22 108.4(3) . . ?
C16 B1 C22 110.2(3) . . ?
C27 C22 C23 114.1(4) . . ?
C27 C22 B1 124.8(3) . . ?
C23 C22 B1 120.7(3) . . ?
C24 C23 C22 123.0(4) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C36 C35 C34 123.1(4) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C32 C33 C28 123.5(4) . . ?
C32 C33 H33 118.2 . . ?
C28 C33 H33 118.2 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C39 C38 123.2(4) . . ?
C34 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C30 C29 C28 122.9(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C21 C16 C17 113.4(4) . . ?
C21 C16 B1 122.4(3) . . ?
C17 C16 B1 124.2(4) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C29 C28 C33 114.1(3) . . ?
C29 C28 B1 125.1(3) . . ?
C33 C28 B1 120.9(3) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C16 C17 C18 123.0(5) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C11 N5 C12 106.3(4) . . ?
C11 N5 C14 126.3(4) . . ?
C12 N5 C14 127.4(4) . . ?
N1 C11 N5 110.7(4) . . ?
N1 C11 C10 120.6(3) . . ?
N5 C11 C10 128.6(4) . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C11 C10 N2 106.0(3) . . ?
C11 C10 H10A 110.5 . . ?
N2 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
N2 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C12 C13 N1 108.4(5) . . ?
C12 C13 H13 125.8 . . ?
N1 C13 H13 125.8 . . ?
C20 C21 C16 124.7(4) . . ?
C20 C21 H21 117.7 . . ?
C16 C21 H21 117.7 . . ?
C2 C1 N4 108.0(6) . . ?
C2 C1 H1 126.0 . . ?
N4 C1 H1 126.0 . . ?
C13 C12 N5 107.7(4) . . ?
C13 C12 H12 126.2 . . ?
N5 C12 H12 126.2 . . ?
C7 C8 C9 115.7(4) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C6 C5 N3 109.5(3) . . ?
C6 C5 H5A 109.8 . . ?
N3 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C60 C59 C58 123.3(4) . . ?
C60 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N3 C7 C8 112.6(3) . . ?
N3 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C9 N2 112.5(3) . . ?
C8 C9 H9A 109.1 . . ?
N2 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
N2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C61 C62 C63 120.0(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C60 C61 C62 118.6(4) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C61 C60 C59 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C3 N6 C2 107.7(5) . . ?
C3 N6 C15 125.6(6) . . ?
C2 N6 C15 126.7(5) . . ?
C45 C40 C41 114.1(4) . . ?
C45 C40 B2 124.2(4) . . ?
C41 C40 B2 121.7(3) . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C42 C43 C44 117.9(5) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C58 C63 C62 123.0(5) . . ?
C58 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
N3 C4 C3 104.0(4) . . ?
N3 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N3 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C1 C2 N6 107.2(5) . . ?
C1 C2 H2 126.4 . . ?
N6 C2 H2 126.4 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C41 C40 123.5(4) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C47 C46 C51 114.4(4) . . ?
C47 C46 B2 123.5(3) . . ?
C51 C46 B2 122.1(4) . . ?
C57 C52 C53 114.6(4) . . ?
C57 C52 B2 123.6(3) . . ?
C53 C52 B2 121.6(3) . . ?
C54 C53 C52 123.1(4) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C48 C47 C46 122.6(4) . . ?
C48 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C56 C57 C52 122.6(4) . . ?
C56 C57 H57 118.7 . . ?
C52 C57 H57 118.7 . . ?
C44 C45 C40 122.4(5) . . ?
C44 C45 H45 118.8 . . ?
C40 C45 H45 118.8 . . ?
C50 C51 C46 123.8(5) . . ?
C50 C51 H51 118.1 . . ?
C46 C51 H51 118.1 . . ?
C46 B2 C58 110.8(3) . . ?
C46 B2 C40 112.1(3) . . ?
C58 B2 C40 109.7(3) . . ?
C46 B2 C52 107.5(3) . . ?
C58 B2 C52 106.8(3) . . ?
C40 B2 C52 109.8(3) . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C48 C49 C50 119.4(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 119.1(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C56 C55 C54 118.2(4) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?

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
N4 Ni1 N1 C11 177.4(3) . . . . ?
N2 Ni1 N1 C11 4.0(3) . . . . ?
N4 Ni1 N1 C13 1.8(5) . . . . ?
N2 Ni1 N1 C13 -171.5(5) . . . . ?
C5 C6 N2 C10 -154.3(3) . . . . ?
C5 C6 N2 C9 82.6(4) . . . . ?
C5 C6 N2 Ni1 -32.1(4) . . . . ?
N1 Ni1 N4 C3 177.6(3) . . . . ?
N3 Ni1 N4 C3 -3.6(3) . . . . ?
N2 Ni1 N4 C3 -34.4(9) . . . . ?
N1 Ni1 N4 C1 -26.6(6) . . . . ?
N3 Ni1 N4 C1 152.1(5) . . . . ?
N2 Ni1 N4 C1 121.3(8) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C1 N4 C3 N6 -1.8(6) . . . . ?
Ni1 N4 C3 N6 161.9(3) . . . . ?
C1 N4 C3 C4 179.4(5) . . . . ?
Ni1 N4 C3 C4 -16.9(6) . . . . ?
C39 C34 B1 C28 8.7(5) . . . . ?
C35 C34 B1 C28 -173.4(3) . . . . ?
C39 C34 B1 C16 -109.1(4) . . . . ?
C35 C34 B1 C16 68.7(4) . . . . ?
C39 C34 B1 C22 128.6(4) . . . . ?
C35 C34 B1 C22 -53.6(4) . . . . ?
C26 C27 C22 C23 -0.2(6) . . . . ?
C26 C27 C22 B1 -174.0(4) . . . . ?
C34 B1 C22 C27 -5.2(5) . . . . ?
C28 B1 C22 C27 115.3(4) . . . . ?
C16 B1 C22 C27 -127.4(4) . . . . ?
C34 B1 C22 C23 -178.5(3) . . . . ?
C28 B1 C22 C23 -58.1(4) . . . . ?
C16 B1 C22 C23 59.3(4) . . . . ?
C27 C22 C23 C24 -1.0(6) . . . . ?
B1 C22 C23 C24 173.1(4) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
B1 C34 C35 C36 -179.2(4) . . . . ?
C31 C32 C33 C28 0.2(6) . . . . ?
C35 C34 C39 C38 -0.3(5) . . . . ?
B1 C34 C39 C38 177.6(3) . . . . ?
C34 B1 C16 C21 165.9(4) . . . . ?
C28 B1 C16 C21 46.8(5) . . . . ?
C22 B1 C16 C21 -71.1(5) . . . . ?
C34 B1 C16 C17 -12.4(5) . . . . ?
C28 B1 C16 C17 -131.4(4) . . . . ?
C22 B1 C16 C17 110.6(4) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
C22 C27 C26 C25 1.4(7) . . . . ?
C30 C29 C28 C33 0.3(5) . . . . ?
C30 C29 C28 B1 -178.5(3) . . . . ?
C32 C33 C28 C29 -0.9(5) . . . . ?
C32 C33 C28 B1 178.0(3) . . . . ?
C34 B1 C28 C29 108.5(4) . . . . ?
C16 B1 C28 C29 -132.1(3) . . . . ?
C22 B1 C28 C29 -13.0(5) . . . . ?
C34 B1 C28 C33 -70.2(4) . . . . ?
C16 B1 C28 C33 49.2(4) . . . . ?
C22 B1 C28 C33 168.2(3) . . . . ?
C26 C25 C24 C23 0.2(6) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C21 C16 C17 C18 -1.8(6) . . . . ?
B1 C16 C17 C18 176.6(4) . . . . ?
C32 C31 C30 C29 -1.5(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C38 C37 C36 C35 -0.4(6) . . . . ?
C34 C35 C36 C37 1.6(6) . . . . ?
C13 N1 C11 N5 0.7(5) . . . . ?
Ni1 N1 C11 N5 -176.4(3) . . . . ?
C13 N1 C11 C10 -175.8(4) . . . . ?
Ni1 N1 C11 C10 7.1(5) . . . . ?
C12 N5 C11 N1 -0.1(5) . . . . ?
C14 N5 C11 N1 179.6(4) . . . . ?
C12 N5 C11 C10 176.0(4) . . . . ?
C14 N5 C11 C10 -4.3(7) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C34 C39 C38 C37 1.4(6) . . . . ?
N1 C11 C10 N2 -17.3(5) . . . . ?
N5 C11 C10 N2 167.0(4) . . . . ?
C6 N2 C10 C11 139.1(3) . . . . ?
C9 N2 C10 C11 -96.7(4) . . . . ?
Ni1 N2 C10 C11 18.5(4) . . . . ?
C11 N1 C13 C12 -1.0(5) . . . . ?
Ni1 N1 C13 C12 174.7(4) . . . . ?
C17 C16 C21 C20 0.7(6) . . . . ?
B1 C16 C21 C20 -177.8(4) . . . . ?
C3 N4 C1 C2 0.8(6) . . . . ?
Ni1 N4 C1 C2 -155.4(5) . . . . ?
N1 C13 C12 N5 0.9(6) . . . . ?
C11 N5 C12 C13 -0.5(5) . . . . ?
C14 N5 C12 C13 179.8(5) . . . . ?
N2 C6 C5 N3 -1.2(5) . . . . ?
C4 N3 C5 C6 153.5(4) . . . . ?
C7 N3 C5 C6 -81.4(4) . . . . ?
Ni1 N3 C5 C6 33.8(4) . . . . ?
C63 C58 C59 C60 -2.1(6) . . . . ?
B2 C58 C59 C60 -179.6(4) . . . . ?
C4 N3 C7 C8 170.7(4) . . . . ?
C5 N3 C7 C8 45.0(5) . . . . ?
Ni1 N3 C7 C8 -70.2(4) . . . . ?
C9 C8 C7 N3 48.4(5) . . . . ?
C7 C8 C9 N2 -48.7(5) . . . . ?
C6 N2 C9 C8 -46.2(4) . . . . ?
C10 N2 C9 C8 -171.0(3) . . . . ?
Ni1 N2 C9 C8 70.1(4) . . . . ?
C16 C21 C20 C19 0.5(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C63 C62 C61 C60 -1.9(8) . . . . ?
C62 C61 C60 C59 3.9(7) . . . . ?
C58 C59 C60 C61 -1.9(7) . . . . ?
N4 C3 N6 C2 2.1(6) . . . . ?
C4 C3 N6 C2 -179.3(6) . . . . ?
N4 C3 N6 C15 -174.6(6) . . . . ?
C4 C3 N6 C15 3.9(10) . . . . ?
C45 C44 C43 C42 -2.0(7) . . . . ?
C20 C19 C18 C17 -0.4(7) . . . . ?
C16 C17 C18 C19 1.7(7) . . . . ?
C59 C58 C63 C62 4.1(7) . . . . ?
B2 C58 C63 C62 -178.3(5) . . . . ?
C61 C62 C63 C58 -2.3(9) . . . . ?
C7 N3 C4 C3 83.5(5) . . . . ?
C5 N3 C4 C3 -150.8(4) . . . . ?
Ni1 N3 C4 C3 -33.4(5) . . . . ?
N6 C3 C4 N3 -144.9(5) . . . . ?
N4 C3 C4 N3 33.6(6) . . . . ?
N4 C1 C2 N6 0.4(7) . . . . ?
C3 N6 C2 C1 -1.5(7) . . . . ?
C15 N6 C2 C1 175.2(6) . . . . ?
C45 C40 C41 C42 -3.1(6) . . . . ?
B2 C40 C41 C42 176.5(4) . . . . ?
C44 C43 C42 C41 1.8(7) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C57 C52 C53 C54 -1.1(6) . . . . ?
B2 C52 C53 C54 -176.1(4) . . . . ?
C51 C46 C47 C48 0.8(7) . . . . ?
B2 C46 C47 C48 -178.0(4) . . . . ?
C53 C52 C57 C56 0.2(6) . . . . ?
B2 C52 C57 C56 175.1(4) . . . . ?
C43 C44 C45 C40 -0.5(7) . . . . ?
C41 C40 C45 C44 2.9(6) . . . . ?
B2 C40 C45 C44 -176.7(4) . . . . ?
C47 C46 C51 C50 -0.7(7) . . . . ?
B2 C46 C51 C50 178.1(4) . . . . ?
C47 C46 B2 C58 9.9(5) . . . . ?
C51 C46 B2 C58 -168.8(4) . . . . ?
C47 C46 B2 C40 -113.0(4) . . . . ?
C51 C46 B2 C40 68.3(5) . . . . ?
C47 C46 B2 C52 126.2(4) . . . . ?
C51 C46 B2 C52 -52.5(5) . . . . ?
C63 C58 B2 C46 -93.2(5) . . . . ?
C59 C58 B2 C46 84.2(4) . . . . ?
C63 C58 B2 C40 31.1(5) . . . . ?
C59 C58 B2 C40 -151.5(4) . . . . ?
C63 C58 B2 C52 150.0(4) . . . . ?
C59 C58 B2 C52 -32.6(5) . . . . ?
C45 C40 B2 C46 -11.2(5) . . . . ?
C41 C40 B2 C46 169.3(3) . . . . ?
C45 C40 B2 C58 -134.7(4) . . . . ?
C41 C40 B2 C58 45.8(5) . . . . ?
C45 C40 B2 C52 108.3(4) . . . . ?
C41 C40 B2 C52 -71.2(4) . . . . ?
C57 C52 B2 C46 156.0(3) . . . . ?
C53 C52 B2 C46 -29.4(5) . . . . ?
C57 C52 B2 C58 -85.1(4) . . . . ?
C53 C52 B2 C58 89.5(4) . . . . ?
C57 C52 B2 C40 33.8(5) . . . . ?
C53 C52 B2 C40 -151.6(3) . . . . ?
C46 C47 C48 C49 -0.5(8) . . . . ?
C52 C57 C56 C55 0.5(7) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C46 C51 C50 C49 0.4(8) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C57 C56 C55 C54 -0.3(7) . . . . ?
C52 C53 C54 C55 1.3(7) . . . . ?
C56 C55 C54 C53 -0.5(7) . . . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.058

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1400220'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' C69 H68 B2 N6 Ni '
_chemical_formula_weight         1061.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.6625(4)
_cell_length_b                   13.6676(4)
_cell_length_c                   35.5420(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.268(3)
_cell_angle_gamma                90
_cell_volume                     5641.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    149.9
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      29.231

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47611
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.9
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'Xcalibur, Eos'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30859
_diffrn_reflns_av_unetI/netI     0.1596
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13214
_reflns_number_gt                6966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13214
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27272(3) 0.24645(3) 0.61924(2) 0.02332(11) Uani 1 1 d . . . . .
N1 N 0.2754(2) 0.13074(16) 0.65668(6) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.3107(2) 0.33108(17) 0.57350(6) 0.0243(6) Uani 1 1 d . . . . .
N5 N 0.3609(2) 0.33118(17) 0.66524(6) 0.0267(6) Uani 1 1 d . . . . .
C40 C 0.2484(2) 0.62920(19) 0.50152(7) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.4145(2) 0.17466(18) 0.60097(6) 0.0296(7) Uani 1 1 d . . . . .
C46 C 0.7611(2) 0.30191(19) 0.68862(8) 0.0212(7) Uani 1 1 d . . . . .
C28 C 0.1534(2) 0.76126(19) 0.54736(8) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.3986(2) 0.65965(19) 0.57913(7) 0.0209(7) Uani 1 1 d . . . . .
H27 H 0.3365 0.6193 0.5829 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3793(3) 0.3808(2) 0.69091(8) 0.0251(7) Uani 1 1 d . . . . .
C22 C 0.3841(2) 0.73085(19) 0.55053(7) 0.0202(7) Uani 1 1 d . . . . .
C51 C 0.8067(2) 0.3050(2) 0.65336(8) 0.0234(7) Uani 1 1 d . . . . .
H51 H 0.8437 0.2497 0.6452 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5000(3) 0.6461(2) 0.60197(7) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.5047 0.5973 0.6203 0.028 Uiso 1 1 calc R U . . .
N4 N 0.1519(2) 0.35591(16) 0.62520(7) 0.0253(6) Uani 1 1 d . . . . .
C53 C 0.9706(3) 0.3130(2) 0.74389(8) 0.0259(7) Uani 1 1 d . . . . .
H53 H 0.9343 0.3680 0.7329 0.031 Uiso 1 1 calc R U . . .
C59 C 0.8733(3) 0.0718(2) 0.67591(8) 0.0257(7) Uani 1 1 d . . . . .
H59 H 0.9392 0.1104 0.6769 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1355(3) 0.4947(2) 0.47098(8) 0.0246(7) Uani 1 1 d . . . . .
H42 H 0.0636 0.4671 0.4642 0.030 Uiso 1 1 calc R U . . .
C64 C 0.6885(3) 0.20759(18) 0.74873(8) 0.0197(7) Uani 1 1 d . . . . .
C56 C 1.0818(3) 0.1543(2) 0.77713(9) 0.0362(9) Uani 1 1 d . . . . .
H56 H 1.1183 0.0999 0.7884 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7067(3) 0.3884(2) 0.69858(8) 0.0282(8) Uani 1 1 d . . . . .
H47 H 0.6745 0.3906 0.7216 0.034 Uiso 1 1 calc R U . . .
N6 N 0.1547(2) 0.16212(18) 0.58499(7) 0.0343(7) Uani 1 1 d . . . . .
C43 C 0.2342(3) 0.4487(2) 0.46125(8) 0.0262(8) Uani 1 1 d . . . . .
H43 H 0.2295 0.3897 0.4482 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2480(2) 0.8107(2) 0.45295(8) 0.0236(7) Uani 1 1 d . . . . .
H39 H 0.2339 0.7478 0.4437 0.028 Uiso 1 1 calc R U . . .
C58 C 0.7790(3) 0.10514(19) 0.69455(7) 0.0202(7) Uani 1 1 d . . . . .
C65 C 0.7156(3) 0.19686(19) 0.78777(8) 0.0275(8) Uani 1 1 d . . . . .
H65 H 0.7925 0.1906 0.7970 0.033 Uiso 1 1 calc R U . . .
C62 C 0.6826(3) -0.0462(2) 0.67194(8) 0.0322(8) Uani 1 1 d . . . . .
H62 H 0.6174 -0.0857 0.6708 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0427(3) 0.77109(19) 0.52876(9) 0.0303(8) Uani 1 1 d . . . . .
H33 H 0.0342 0.7680 0.5025 0.036 Uiso 1 1 calc R U . . .
C41 C 0.1443(3) 0.58267(19) 0.49096(7) 0.0221(7) Uani 1 1 d . . . . .
H41 H 0.0769 0.6118 0.4976 0.027 Uiso 1 1 calc R U . . .
C61 C 0.7773(3) -0.0752(2) 0.65433(8) 0.0340(9) Uani 1 1 d . . . . .
H61 H 0.7768 -0.1342 0.6413 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4823(3) 0.7881(2) 0.54680(8) 0.0295(8) Uani 1 1 d . . . . .
H23 H 0.4789 0.8366 0.5284 0.035 Uiso 1 1 calc R U . . .
C45 C 0.3455(3) 0.57947(19) 0.49095(7) 0.0236(7) Uani 1 1 d . . . . .
H45 H 0.4177 0.6067 0.4975 0.028 Uiso 1 1 calc R U . . .
C54 C 1.0785(3) 0.3242(2) 0.76353(8) 0.0347(8) Uani 1 1 d . . . . .
H54 H 1.1126 0.3857 0.7655 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3395(3) 0.4915(2) 0.47125(8) 0.0272(8) Uani 1 1 d . . . . .
H44 H 0.4066 0.4616 0.4648 0.033 Uiso 1 1 calc R U . . .
C63 C 0.6844(3) 0.0418(2) 0.69140(8) 0.0252(7) Uani 1 1 d . . . . .
H63 H 0.6192 0.0596 0.7030 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2666(2) 0.82446(19) 0.49189(8) 0.0202(7) Uani 1 1 d . . . . .
C38 C 0.2496(3) 0.8878(2) 0.42736(8) 0.0315(8) Uani 1 1 d . . . . .
H38 H 0.2344 0.8759 0.4016 0.038 Uiso 1 1 calc R U . . .
C55 C 1.1352(3) 0.2444(2) 0.78015(8) 0.0353(8) Uani 1 1 d . . . . .
H55 H 1.2078 0.2512 0.7931 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0969(3) 0.1053(2) 0.57026(9) 0.0279(8) Uani 1 1 d . . . . .
C52 C 0.9140(2) 0.22299(19) 0.73983(7) 0.0204(7) Uani 1 1 d . . . . .
C29 C 0.1593(3) 0.77554(19) 0.58638(8) 0.0322(8) Uani 1 1 d . . . . .
H29 H 0.2312 0.7738 0.6001 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2922(3) 0.9981(2) 0.47837(8) 0.0382(9) Uani 1 1 d . . . . .
H36 H 0.3083 1.0610 0.4873 0.046 Uiso 1 1 calc R U . . .
C69 C 0.5705(3) 0.21532(19) 0.73755(8) 0.0276(8) Uani 1 1 d . . . . .
H69 H 0.5477 0.2228 0.7119 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1558(2) 0.4251(2) 0.59823(8) 0.0256(7) Uani 1 1 d . . . . .
C68 C 0.4855(3) 0.2125(2) 0.76248(9) 0.0333(8) Uani 1 1 d . . . . .
H68 H 0.4081 0.2167 0.7536 0.040 Uiso 1 1 calc R U . . .
C67 C 0.5176(3) 0.2033(2) 0.80094(9) 0.0360(9) Uani 1 1 d . . . . .
H67 H 0.4620 0.2026 0.8181 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2736(3) 0.9812(2) 0.43996(8) 0.0358(9) Uani 1 1 d . . . . .
H37 H 0.2772 1.0324 0.4229 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7989(2) 0.3873(2) 0.63016(8) 0.0292(8) Uani 1 1 d . . . . .
H50 H 0.8299 0.3857 0.6070 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5939(3) 0.7048(2) 0.59762(8) 0.0295(8) Uani 1 1 d . . . . .
H25 H 0.6619 0.6972 0.6132 0.035 Uiso 1 1 calc R U . . .
C48 C 0.6987(3) 0.4712(2) 0.67558(9) 0.0326(8) Uani 1 1 d . . . . .
H48 H 0.6616 0.5269 0.6834 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8725(3) -0.0157(2) 0.65627(8) 0.0315(8) Uani 1 1 d . . . . .
H60 H 0.9367 -0.0343 0.6443 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0552(3) 0.7853(2) 0.54781(10) 0.0396(9) Uani 1 1 d . . . . .
H32 H -0.1274 0.7885 0.5344 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3993(3) 0.4453(2) 0.72360(8) 0.0408(9) Uani 1 1 d . . . . .
H19A H 0.4244 0.5081 0.7155 0.061 Uiso 1 1 calc R U . . .
H19B H 0.4575 0.4174 0.7413 0.061 Uiso 1 1 calc R U . . .
H19C H 0.3292 0.4526 0.7355 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2870(3) 0.9212(2) 0.50358(8) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.2974 0.9345 0.5293 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2049(3) 0.1144(2) 0.68401(8) 0.0345(9) Uani 1 1 d . . . . .
H1 H 0.1564 0.1645 0.6904 0.041 Uiso 1 1 calc R U . . .
C57 C 0.9744(3) 0.1439(2) 0.75744(8) 0.0303(8) Uani 1 1 d . . . . .
H57 H 0.9409 0.0821 0.7558 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3349(3) 0.2624(2) 0.54258(7) 0.0349(8) Uani 1 1 d . . . . .
H11A H 0.3825 0.2948 0.5254 0.042 Uiso 1 1 calc R U . . .
H11B H 0.2631 0.2436 0.5285 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7456(3) 0.4710(2) 0.64135(9) 0.0333(8) Uani 1 1 d . . . . .
H49 H 0.7413 0.5264 0.6261 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3978(3) 0.1693(2) 0.55931(8) 0.0317(8) Uani 1 1 d . . . . .
H10A H 0.3528 0.1117 0.5518 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4721 0.1634 0.5493 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3472(3) -0.0315(2) 0.66611(9) 0.0432(10) Uani 1 1 d . . . . .
H4 H 0.3968 -0.0805 0.6595 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1109(3) 0.5179(2) 0.60275(9) 0.0356(9) Uani 1 1 d . . . . .
H14 H 0.1151 0.5650 0.5841 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1005(3) 0.3773(2) 0.65624(9) 0.0317(8) Uani 1 1 d . . . . .
H17 H 0.0966 0.3292 0.6746 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0623(3) 0.7923(2) 0.60578(9) 0.0434(10) Uani 1 1 d . . . . .
H30 H 0.0704 0.8020 0.6318 0.052 Uiso 1 1 calc R U . . .
B1 B 0.2635(3) 0.7364(2) 0.52311(8) 0.0181(7) Uani 1 1 d . . . . .
C5 C 0.3463(3) 0.0582(2) 0.64850(8) 0.0274(8) Uani 1 1 d . . . . .
C15 C 0.0600(3) 0.5392(2) 0.63514(10) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.0304 0.6014 0.6388 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2102(3) 0.3949(2) 0.56334(8) 0.0322(8) Uani 1 1 d . . . . .
H12A H 0.1543 0.3602 0.5464 0.039 Uiso 1 1 calc R U . . .
H12B H 0.2346 0.4526 0.5503 0.039 Uiso 1 1 calc R U . . .
B2 B 0.7851(3) 0.2097(2) 0.71791(9) 0.0206(8) Uani 1 1 d . . . . .
C16 C 0.0532(3) 0.4677(2) 0.66220(9) 0.0385(9) Uani 1 1 d . . . . .
H16 H 0.0173 0.4803 0.6840 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5230(3) 0.3280(2) 0.59029(10) 0.0474(10) Uani 1 1 d . . . . .
H8A H 0.5463 0.3112 0.5656 0.057 Uiso 1 1 calc R U . . .
H8B H 0.5835 0.3685 0.6027 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5846(3) 0.7749(2) 0.56963(9) 0.0380(9) Uani 1 1 d . . . . .
H24 H 0.6478 0.8141 0.5659 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4152(3) 0.3901(2) 0.58434(8) 0.0352(9) Uani 1 1 d . . . . .
H9A H 0.4048 0.4254 0.6075 0.042 Uiso 1 1 calc R U . . .
H9B H 0.4250 0.4379 0.5647 0.042 Uiso 1 1 calc R U . . .
C66 C 0.6320(3) 0.1952(2) 0.81339(8) 0.0341(9) Uani 1 1 d . . . . .
H66 H 0.6540 0.1886 0.8391 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0447(3) 0.7944(2) 0.58644(11) 0.0444(10) Uani 1 1 d . . . . .
H31 H -0.1099 0.8020 0.5994 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0227(3) 0.0313(2) 0.55108(9) 0.0495(10) Uani 1 1 d . . . . .
H21A H 0.0666 -0.0072 0.5350 0.074 Uiso 1 1 calc R U . . .
H21B H -0.0395 0.0628 0.5362 0.074 Uiso 1 1 calc R U . . .
H21C H -0.0078 -0.0103 0.5695 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2739(3) -0.0475(2) 0.69359(10) 0.0521(11) Uani 1 1 d . . . . .
H3 H 0.2729 -0.1076 0.7058 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2016(3) 0.0274(2) 0.70274(10) 0.0525(12) Uani 1 1 d . . . . .
H2 H 0.1515 0.0186 0.7214 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5182(3) 0.2346(2) 0.61270(8) 0.0416(9) Uani 1 1 d . . . . .
H7A H 0.5867 0.1963 0.6096 0.050 Uiso 1 1 calc R U . . .
H7B H 0.5184 0.2507 0.6393 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4257(3) 0.0758(2) 0.61805(9) 0.0516(11) Uani 1 1 d . . . . .
H6A H 0.5046 0.0666 0.6287 0.062 Uiso 1 1 calc R U . . .
H6B H 0.4100 0.0273 0.5983 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.065(2) . ?
Ni1 N3 2.076(2) . ?
Ni1 N2 2.078(2) . ?
Ni1 N4 2.079(2) . ?
Ni1 N6 2.097(3) . ?
Ni1 N5 2.183(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.348(3) . ?
N3 C12 1.479(3) . ?
N3 C9 1.483(3) . ?
N3 C11 1.492(3) . ?
N5 C18 1.142(3) . ?
C40 C41 1.392(4) . ?
C40 C45 1.401(3) . ?
C40 B1 1.655(4) . ?
N2 C10 1.477(3) . ?
N2 C6 1.483(3) . ?
N2 C7 1.489(4) . ?
C46 C47 1.403(4) . ?
C46 C51 1.406(3) . ?
C46 B2 1.643(4) . ?
C28 C29 1.396(4) . ?
C28 C33 1.402(4) . ?
C28 B1 1.646(4) . ?
C27 C26 1.383(4) . ?
C27 C22 1.406(3) . ?
C27 H27 0.9300 . ?
C18 C19 1.459(4) . ?
C22 C23 1.403(4) . ?
C22 B1 1.637(4) . ?
C51 C50 1.393(3) . ?
C51 H51 0.9300 . ?
C26 C25 1.378(4) . ?
C26 H26 0.9300 . ?
N4 C17 1.336(3) . ?
N4 C13 1.350(3) . ?
C53 C54 1.391(4) . ?
C53 C52 1.397(4) . ?
C53 H53 0.9300 . ?
C59 C60 1.384(4) . ?
C59 C58 1.411(3) . ?
C59 H59 0.9300 . ?
C42 C43 1.383(4) . ?
C42 C41 1.396(3) . ?
C42 H42 0.9300 . ?
C64 C69 1.401(4) . ?
C64 C65 1.402(4) . ?
C64 B2 1.642(4) . ?
C56 C55 1.379(4) . ?
C56 C57 1.385(4) . ?
C56 H56 0.9300 . ?
C47 C48 1.394(4) . ?
C47 H47 0.9300 . ?
N6 C20 1.126(4) . ?
C43 C44 1.377(4) . ?
C43 H43 0.9300 . ?
C39 C38 1.393(3) . ?
C39 C34 1.394(3) . ?
C39 H39 0.9300 . ?
C58 C63 1.399(4) . ?
C58 B2 1.650(4) . ?
C65 C66 1.394(4) . ?
C65 H65 0.9300 . ?
C62 C61 1.377(4) . ?
C62 C63 1.386(4) . ?
C62 H62 0.9300 . ?
C33 C32 1.394(4) . ?
C33 H33 0.9300 . ?
C41 H41 0.9300 . ?
C61 C60 1.372(4) . ?
C61 H61 0.9300 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C45 C44 1.390(4) . ?
C45 H45 0.9300 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9300 . ?
C44 H44 0.9300 . ?
C63 H63 0.9300 . ?
C34 C35 1.400(3) . ?
C34 B1 1.640(4) . ?
C38 C37 1.373(4) . ?
C38 H38 0.9300 . ?
C55 H55 0.9300 . ?
C20 C21 1.459(4) . ?
C52 C57 1.405(4) . ?
C52 B2 1.639(4) . ?
C29 C30 1.397(4) . ?
C29 H29 0.9300 . ?
C36 C37 1.382(4) . ?
C36 C35 1.385(4) . ?
C36 H36 0.9300 . ?
C69 C68 1.390(3) . ?
C69 H69 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C12 1.502(4) . ?
C68 C67 1.390(4) . ?
C68 H68 0.9300 . ?
C67 C66 1.370(4) . ?
C67 H67 0.9300 . ?
C37 H37 0.9300 . ?
C50 C49 1.378(4) . ?
C50 H50 0.9300 . ?
C25 C24 1.379(4) . ?
C25 H25 0.9300 . ?
C48 C49 1.379(4) . ?
C48 H48 0.9300 . ?
C60 H60 0.9300 . ?
C32 C31 1.373(4) . ?
C32 H32 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C35 H35 0.9300 . ?
C1 C2 1.365(4) . ?
C1 H1 0.9300 . ?
C57 H57 0.9300 . ?
C11 C10 1.559(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C49 H49 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4 C3 1.373(4) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C17 C16 1.378(4) . ?
C17 H17 0.9300 . ?
C30 C31 1.369(5) . ?
C30 H30 0.9300 . ?
C5 C6 1.507(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16 0.9300 . ?
C8 C7 1.508(4) . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C24 H24 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C66 H66 0.9300 . ?
C31 H31 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 C2 1.385(4) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 Ni1 N3 159.97(10) . . ?
N1 Ni1 N2 82.78(9) . . ?
N3 Ni1 N2 77.58(9) . . ?
N1 Ni1 N4 117.13(9) . . ?
N3 Ni1 N4 82.77(9) . . ?
N2 Ni1 N4 159.70(9) . . ?
N1 Ni1 N6 85.61(10) . . ?
N3 Ni1 N6 91.58(9) . . ?
N2 Ni1 N6 93.31(10) . . ?
N4 Ni1 N6 92.29(10) . . ?
N1 Ni1 N5 86.87(9) . . ?
N3 Ni1 N5 99.86(9) . . ?
N2 Ni1 N5 98.68(10) . . ?
N4 Ni1 N5 79.58(9) . . ?
N6 Ni1 N5 164.94(9) . . ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Ni1 113.57(19) . . ?
C1 N1 Ni1 128.1(2) . . ?
C12 N3 C9 110.9(2) . . ?
C12 N3 C11 113.0(2) . . ?
C9 N3 C11 109.1(2) . . ?
C12 N3 Ni1 107.37(17) . . ?
C9 N3 Ni1 109.21(17) . . ?
C11 N3 Ni1 107.13(17) . . ?
C18 N5 Ni1 162.8(2) . . ?
C41 C40 C45 114.4(3) . . ?
C41 C40 B1 125.6(3) . . ?
C45 C40 B1 120.0(3) . . ?
C10 N2 C6 111.3(2) . . ?
C10 N2 C7 109.7(2) . . ?
C6 N2 C7 110.4(3) . . ?
C10 N2 Ni1 107.54(19) . . ?
C6 N2 Ni1 110.20(17) . . ?
C7 N2 Ni1 107.58(19) . . ?
C47 C46 C51 114.6(3) . . ?
C47 C46 B2 122.8(2) . . ?
C51 C46 B2 122.1(2) . . ?
C29 C28 C33 114.5(3) . . ?
C29 C28 B1 125.4(3) . . ?
C33 C28 B1 120.1(3) . . ?
C26 C27 C22 123.8(3) . . ?
C26 C27 H27 118.1 . . ?
C22 C27 H27 118.1 . . ?
N5 C18 C19 178.4(3) . . ?
C23 C22 C27 114.1(3) . . ?
C23 C22 B1 125.6(2) . . ?
C27 C22 B1 120.1(2) . . ?
C50 C51 C46 122.9(3) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C17 N4 C13 118.7(3) . . ?
C17 N4 Ni1 127.0(2) . . ?
C13 N4 Ni1 111.38(19) . . ?
C54 C53 C52 123.0(3) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C60 C59 C58 123.1(3) . . ?
C60 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C69 C64 C65 114.5(3) . . ?
C69 C64 B2 121.7(3) . . ?
C65 C64 B2 123.8(3) . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C48 C47 C46 122.9(3) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C20 N6 Ni1 169.2(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C38 C39 C34 122.4(3) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
C63 C58 C59 113.9(3) . . ?
C63 C58 B2 125.0(3) . . ?
C59 C58 B2 121.1(3) . . ?
C66 C65 C64 122.7(3) . . ?
C66 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C32 C33 C28 123.0(3) . . ?
C32 C33 H33 118.5 . . ?
C28 C33 H33 118.5 . . ?
C40 C41 C42 123.5(3) . . ?
C40 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C60 C61 C62 119.0(3) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C44 C45 C40 123.4(3) . . ?
C44 C45 H45 118.3 . . ?
C40 C45 H45 118.3 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C62 C63 C58 123.5(3) . . ?
C62 C63 H63 118.2 . . ?
C58 C63 H63 118.2 . . ?
C39 C34 C35 115.4(3) . . ?
C39 C34 B1 124.2(2) . . ?
C35 C34 B1 120.4(2) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C54 C55 C56 118.5(3) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
N6 C20 C21 179.6(4) . . ?
C53 C52 C57 114.8(3) . . ?
C53 C52 B2 123.4(3) . . ?
C57 C52 B2 121.8(3) . . ?
C28 C29 C30 123.0(3) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C68 C69 C64 123.8(3) . . ?
C68 C69 H69 118.1 . . ?
C64 C69 H69 118.1 . . ?
N4 C13 C14 121.4(3) . . ?
N4 C13 C12 116.0(3) . . ?
C14 C13 C12 122.7(3) . . ?
C67 C68 C69 119.0(3) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C66 C67 C68 119.5(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C35 C34 122.7(3) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C56 C57 C52 122.6(3) . . ?
C56 C57 H57 118.7 . . ?
C52 C57 H57 118.7 . . ?
N3 C11 C10 110.3(2) . . ?
N3 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C50 C49 C48 118.8(3) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
N2 C10 C11 110.9(2) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N4 C17 C16 122.7(3) . . ?
N4 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C22 B1 C34 111.4(2) . . ?
C22 B1 C28 111.5(2) . . ?
C34 B1 C28 105.6(2) . . ?
C22 B1 C40 106.5(2) . . ?
C34 B1 C40 110.1(2) . . ?
C28 B1 C40 111.8(2) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 118.1(3) . . ?
C4 C5 C6 119.2(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N3 C12 C13 110.2(2) . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C52 B2 C64 109.9(2) . . ?
C52 B2 C46 108.1(2) . . ?
C64 B2 C46 110.4(2) . . ?
C52 B2 C58 109.3(2) . . ?
C64 B2 C58 108.7(2) . . ?
C46 B2 C58 110.4(2) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N3 C9 C8 112.5(3) . . ?
N3 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N2 C7 C8 112.7(3) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C6 C5 113.7(2) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?

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
C26 C27 C22 C23 0.2(4) . . . . ?
C26 C27 C22 B1 175.9(2) . . . . ?
C47 C46 C51 C50 0.2(4) . . . . ?
B2 C46 C51 C50 -172.1(3) . . . . ?
C22 C27 C26 C25 0.6(4) . . . . ?
C51 C46 C47 C48 -0.3(4) . . . . ?
B2 C46 C47 C48 171.9(3) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C60 C59 C58 C63 0.0(4) . . . . ?
C60 C59 C58 B2 179.4(3) . . . . ?
C69 C64 C65 C66 -0.8(4) . . . . ?
B2 C64 C65 C66 -179.9(2) . . . . ?
C29 C28 C33 C32 -5.5(4) . . . . ?
B1 C28 C33 C32 175.3(2) . . . . ?
C45 C40 C41 C42 -1.0(4) . . . . ?
B1 C40 C41 C42 176.4(2) . . . . ?
C43 C42 C41 C40 1.1(4) . . . . ?
C63 C62 C61 C60 -0.2(5) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
B1 C22 C23 C24 -175.6(3) . . . . ?
C41 C40 C45 C44 0.6(4) . . . . ?
B1 C40 C45 C44 -177.0(2) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C40 C45 C44 C43 -0.3(4) . . . . ?
C61 C62 C63 C58 -0.2(5) . . . . ?
C59 C58 C63 C62 0.3(4) . . . . ?
B2 C58 C63 C62 -179.1(3) . . . . ?
C38 C39 C34 C35 0.1(4) . . . . ?
C38 C39 C34 B1 179.0(3) . . . . ?
C34 C39 C38 C37 2.0(5) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C57 C56 C55 C54 0.9(5) . . . . ?
C54 C53 C52 C57 0.4(4) . . . . ?
C54 C53 C52 B2 178.0(3) . . . . ?
C33 C28 C29 C30 3.8(4) . . . . ?
B1 C28 C29 C30 -177.1(3) . . . . ?
C65 C64 C69 C68 -0.2(4) . . . . ?
B2 C64 C69 C68 179.0(3) . . . . ?
C17 N4 C13 C14 1.9(4) . . . . ?
Ni1 N4 C13 C14 -159.9(2) . . . . ?
C17 N4 C13 C12 -177.4(3) . . . . ?
Ni1 N4 C13 C12 20.7(3) . . . . ?
C64 C69 C68 C67 1.2(4) . . . . ?
C69 C68 C67 C66 -1.3(4) . . . . ?
C39 C38 C37 C36 -2.1(5) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C46 C51 C50 C49 0.5(5) . . . . ?
C27 C26 C25 C24 -1.4(4) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C62 C61 C60 C59 0.5(5) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C28 C33 C32 C31 2.9(4) . . . . ?
C37 C36 C35 C34 2.0(5) . . . . ?
C39 C34 C35 C36 -2.1(4) . . . . ?
B1 C34 C35 C36 179.0(3) . . . . ?
C5 N1 C1 C2 -1.4(5) . . . . ?
Ni1 N1 C1 C2 168.2(3) . . . . ?
C55 C56 C57 C52 -0.3(5) . . . . ?
C53 C52 C57 C56 -0.3(4) . . . . ?
B2 C52 C57 C56 -177.9(3) . . . . ?
C12 N3 C11 C10 -153.7(2) . . . . ?
C9 N3 C11 C10 82.5(3) . . . . ?
Ni1 N3 C11 C10 -35.6(3) . . . . ?
C51 C50 C49 C48 -1.0(5) . . . . ?
C47 C48 C49 C50 0.8(5) . . . . ?
C6 N2 C10 C11 155.4(3) . . . . ?
C7 N2 C10 C11 -82.2(3) . . . . ?
Ni1 N2 C10 C11 34.5(3) . . . . ?
N3 C11 C10 N2 0.7(3) . . . . ?
N4 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 178.4(3) . . . . ?
C13 N4 C17 C16 -1.2(5) . . . . ?
Ni1 N4 C17 C16 157.5(2) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C23 C22 B1 C34 -4.5(4) . . . . ?
C27 C22 B1 C34 -179.7(2) . . . . ?
C23 C22 B1 C28 -122.3(3) . . . . ?
C27 C22 B1 C28 62.6(3) . . . . ?
C23 C22 B1 C40 115.6(3) . . . . ?
C27 C22 B1 C40 -59.6(3) . . . . ?
C39 C34 B1 C22 123.7(3) . . . . ?
C35 C34 B1 C22 -57.5(3) . . . . ?
C39 C34 B1 C28 -115.1(3) . . . . ?
C35 C34 B1 C28 63.7(3) . . . . ?
C39 C34 B1 C40 5.7(4) . . . . ?
C35 C34 B1 C40 -175.5(3) . . . . ?
C29 C28 B1 C22 -0.4(4) . . . . ?
C33 C28 B1 C22 178.7(2) . . . . ?
C29 C28 B1 C34 -121.6(3) . . . . ?
C33 C28 B1 C34 57.5(3) . . . . ?
C29 C28 B1 C40 118.7(3) . . . . ?
C33 C28 B1 C40 -62.2(3) . . . . ?
C41 C40 B1 C22 147.1(3) . . . . ?
C45 C40 B1 C22 -35.6(3) . . . . ?
C41 C40 B1 C34 -91.9(3) . . . . ?
C45 C40 B1 C34 85.4(3) . . . . ?
C41 C40 B1 C28 25.1(4) . . . . ?
C45 C40 B1 C28 -157.6(2) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
Ni1 N1 C5 C4 -169.4(3) . . . . ?
C1 N1 C5 C6 -179.9(3) . . . . ?
Ni1 N1 C5 C6 9.1(4) . . . . ?
C3 C4 C5 N1 -0.9(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C9 N3 C12 C13 -84.2(3) . . . . ?
C11 N3 C12 C13 152.9(2) . . . . ?
Ni1 N3 C12 C13 35.0(3) . . . . ?
N4 C13 C12 N3 -38.5(4) . . . . ?
C14 C13 C12 N3 142.2(3) . . . . ?
C53 C52 B2 C64 -97.7(3) . . . . ?
C57 C52 B2 C64 79.7(3) . . . . ?
C53 C52 B2 C46 22.9(3) . . . . ?
C57 C52 B2 C46 -159.7(2) . . . . ?
C53 C52 B2 C58 143.1(3) . . . . ?
C57 C52 B2 C58 -39.5(3) . . . . ?
C69 C64 B2 C52 167.9(2) . . . . ?
C65 C64 B2 C52 -13.0(4) . . . . ?
C69 C64 B2 C46 48.7(3) . . . . ?
C65 C64 B2 C46 -132.2(3) . . . . ?
C69 C64 B2 C58 -72.6(3) . . . . ?
C65 C64 B2 C58 106.6(3) . . . . ?
C47 C46 B2 C52 -92.5(3) . . . . ?
C51 C46 B2 C52 79.2(3) . . . . ?
C47 C46 B2 C64 27.8(4) . . . . ?
C51 C46 B2 C64 -160.5(3) . . . . ?
C47 C46 B2 C58 148.0(3) . . . . ?
C51 C46 B2 C58 -40.3(4) . . . . ?
C63 C58 B2 C52 140.9(3) . . . . ?
C59 C58 B2 C52 -38.5(3) . . . . ?
C63 C58 B2 C64 20.9(4) . . . . ?
C59 C58 B2 C64 -158.5(2) . . . . ?
C63 C58 B2 C46 -100.3(3) . . . . ?
C59 C58 B2 C46 80.3(3) . . . . ?
N4 C17 C16 C15 -0.6(5) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C26 C25 C24 C23 1.5(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C12 N3 C9 C8 -172.9(2) . . . . ?
C11 N3 C9 C8 -47.9(3) . . . . ?
Ni1 N3 C9 C8 68.9(3) . . . . ?
C7 C8 C9 N3 -44.9(4) . . . . ?
C68 C67 C66 C65 0.4(4) . . . . ?
C64 C65 C66 C67 0.7(4) . . . . ?
C29 C30 C31 C32 -3.5(5) . . . . ?
C33 C32 C31 C30 1.9(5) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
C10 N2 C7 C8 45.4(3) . . . . ?
C6 N2 C7 C8 168.4(2) . . . . ?
Ni1 N2 C7 C8 -71.3(3) . . . . ?
C9 C8 C7 N2 46.5(4) . . . . ?
C10 N2 C6 C5 -128.6(3) . . . . ?
C7 N2 C6 C5 109.3(3) . . . . ?
Ni1 N2 C6 C5 -9.4(4) . . . . ?
N1 C5 C6 N2 0.4(5) . . . . ?
C4 C5 C6 N2 178.9(3) . . . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.065

