# 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_NI4
_database_code_depnum_ccdc_archive 'CCDC 1536067'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_publcif_datablock.id            {902db103-326b-4fbb-9f2a-1c4c9b795c8c}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H80 N4 Ni4 O14, H2 O'
_chemical_formula_sum            'C68 H82 N4 Ni4 O15'
_chemical_formula_weight         1430.21

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2603(4)
_cell_length_b                   12.8921(4)
_cell_length_c                   23.0008(8)
_cell_angle_alpha                76.203(3)
_cell_angle_beta                 84.493(3)
_cell_angle_gamma                88.665(3)
_cell_volume                     3514.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11263
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      29.8960

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.120
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.799

_exptl_special_details           ?

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40832
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         30.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18299
_reflns_number_gt                12527
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0733P)²+6.3708P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18299
_refine_ls_number_parameters     850
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.070
_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_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 0.21317(4) 0.38174(4) -0.05375(2) 0.02322(12) Uani 1 1 d . . . . .
Ni2 Ni 0.36104(4) 0.17354(4) -0.02867(2) 0.02349(12) Uani 1 1 d . . . . .
Ni3 Ni 0.27502(4) 0.30130(4) 0.07012(2) 0.02456(12) Uani 1 1 d . . . . .
Ni4 Ni 0.13340(4) 0.14972(4) 0.01814(2) 0.02369(12) Uani 1 1 d . . . . .
O1 O 0.35690(19) 0.32551(19) -0.01473(11) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.21480(18) 0.22438(19) -0.06260(11) 0.0214(5) Uani 1 1 d . . . . .
O3 O 0.13357(18) 0.30453(19) 0.02652(11) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.27928(18) 0.1467(2) 0.05693(11) 0.0230(5) Uani 1 1 d . . . . .
O5 O -0.0437(3) 0.3257(3) -0.1008(2) 0.0662(12) Uani 1 1 d . . . . .
O6 O 0.0900(2) 0.4418(2) -0.10390(14) 0.0373(7) Uani 1 1 d . . . . .
O7 O 0.2729(2) 0.4626(2) 0.06670(13) 0.0347(6) Uani 1 1 d . . . . .
O8 O 0.2142(2) 0.5237(2) -0.02614(14) 0.0347(6) Uani 1 1 d . . . . .
O9 O 0.5532(2) 0.2382(3) 0.08347(18) 0.0584(10) Uani 1 1 d . . . . .
O10 O 0.3948(2) 0.2813(3) 0.12753(14) 0.0399(7) Uani 1 1 d . . . . .
O11 O 0.3422(2) 0.0146(2) -0.02925(14) 0.0321(6) Uani 1 1 d . . . . .
O12 O 0.1601(2) -0.0004(2) -0.00042(14) 0.0331(6) Uani 1 1 d . . . . .
O1W O 0.5140(2) 0.1496(2) -0.00206(14) 0.0327(6) Uani 1 1 d D . . . .
H1W1 H 0.522(4) 0.184(3) 0.0236(17) 0.039 Uiso 1 1 d D U . . .
H2W1 H 0.544(4) 0.090(2) 0.0068(19) 0.039 Uiso 1 1 d D U . . .
O2W O -0.0142(2) 0.1623(2) -0.01321(15) 0.0388(7) Uani 1 1 d D . . . .
H1W2 H -0.027(4) 0.213(3) -0.0414(16) 0.047 Uiso 1 1 d D U . . .
H2W2 H -0.054(3) 0.110(2) -0.010(2) 0.047 Uiso 1 1 d D U . . .
O3W O 0.2259(3) 0.7393(3) -0.0930(2) 0.0669(12) Uani 1 1 d D . . . .
H1W3 H 0.214(5) 0.6720(18) -0.082(3) 0.080 Uiso 1 1 d D U . . .
H2W3 H 0.293(2) 0.748(4) -0.089(3) 0.080 Uiso 1 1 d D U . . .
N1 N 0.3327(3) 0.4470(3) -0.12279(15) 0.0284(7) Uani 1 1 d . . . . .
N2 N 0.4078(2) 0.2050(3) -0.11988(15) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.1572(3) 0.2871(3) 0.14201(15) 0.0310(7) Uani 1 1 d . . . . .
N4 N 0.0838(3) 0.0749(3) 0.10624(15) 0.0302(7) Uani 1 1 d . . . . .
C1 C 0.4419(3) 0.3991(3) -0.03851(18) 0.0300(8) Uani 1 1 d . . . . .
H1A H 0.5127 0.3631 -0.0331 0.036 Uiso 1 1 calc R U . . .
H1B H 0.4379 0.4562 -0.0169 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4331(3) 0.4463(3) -0.10439(18) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.5224(3) 0.4887(3) -0.1441(2) 0.0342(9) Uani 1 1 d . . . . .
H3 H 0.5920 0.4900 -0.1303 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5076(3) 0.5291(4) -0.2040(2) 0.0387(10) Uani 1 1 d . . . . .
H4 H 0.5675 0.5571 -0.2315 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4035(3) 0.5282(3) -0.22376(19) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.3184(3) 0.4876(3) -0.18098(19) 0.0328(8) Uani 1 1 d . . . . .
H6 H 0.2473 0.4884 -0.1932 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3834(4) 0.5684(4) -0.2881(2) 0.0404(10) Uani 1 1 d . . . . .
C8 C 0.4567(5) 0.5497(5) -0.3342(2) 0.0579(14) Uani 1 1 d . . . . .
H8 H 0.5222 0.5126 -0.3251 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4345(6) 0.5851(6) -0.3939(3) 0.0746(18) Uani 1 1 d . . . . .
H9 H 0.4851 0.5704 -0.4243 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3409(5) 0.6410(6) -0.4098(2) 0.0691(17) Uani 1 1 d . . . . .
C11 C 0.2687(5) 0.6597(6) -0.3636(3) 0.0714(18) Uani 1 1 d . . . . .
H11 H 0.2037 0.6975 -0.3729 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2892(4) 0.6246(5) -0.3039(2) 0.0595(14) Uani 1 1 d . . . . .
H12 H 0.2382 0.6391 -0.2737 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3145(6) 0.6811(9) -0.4752(3) 0.105(3) Uani 1 1 d D . . . .
C14 C 0.4024(12) 0.6544(16) -0.5206(5) 0.146(5) Uani 0.695(10) 1 d D . P A 1
H14A H 0.4004 0.5785 -0.5189 0.219 Uiso 0.695(10) 1 calc R U P A 1
H14B H 0.4738 0.6730 -0.5112 0.219 Uiso 0.695(10) 1 calc R U P A 1
H14C H 0.3893 0.6946 -0.5607 0.219 Uiso 0.695(10) 1 calc R U P A 1
C15 C 0.3079(14) 0.8038(11) -0.4892(6) 0.146(5) Uani 0.695(10) 1 d D . P A 1
H15A H 0.3753 0.8321 -0.4803 0.219 Uiso 0.695(10) 1 calc R U P A 1
H15B H 0.2466 0.8252 -0.4648 0.219 Uiso 0.695(10) 1 calc R U P A 1
H15C H 0.2976 0.8313 -0.5314 0.219 Uiso 0.695(10) 1 calc R U P A 1
C16 C 0.1993(11) 0.6464(17) -0.4830(6) 0.146(5) Uani 0.695(10) 1 d D . P A 1
H16A H 0.1825 0.6760 -0.5240 0.219 Uiso 0.695(10) 1 calc R U P A 1
H16B H 0.1464 0.6721 -0.4555 0.219 Uiso 0.695(10) 1 calc R U P A 1
H16C H 0.1961 0.5690 -0.4743 0.219 Uiso 0.695(10) 1 calc R U P A 1
C14A C 0.4181(18) 0.722(4) -0.5157(13) 0.146(5) Uani 0.305(10) 1 d D . P A 2
H14D H 0.4057 0.7271 -0.5573 0.219 Uiso 0.305(10) 1 calc R U P A 2
H14E H 0.4780 0.6729 -0.5047 0.219 Uiso 0.305(10) 1 calc R U P A 2
H14F H 0.4365 0.7919 -0.5107 0.219 Uiso 0.305(10) 1 calc R U P A 2
C15A C 0.2025(19) 0.734(3) -0.4829(14) 0.146(5) Uani 0.305(10) 1 d D . P A 2
H15D H 0.1467 0.6888 -0.4569 0.219 Uiso 0.305(10) 1 calc R U P A 2
H15E H 0.1864 0.7454 -0.5244 0.219 Uiso 0.305(10) 1 calc R U P A 2
H15F H 0.2031 0.8026 -0.4721 0.219 Uiso 0.305(10) 1 calc R U P A 2
C16A C 0.292(3) 0.5755(15) -0.4922(12) 0.146(5) Uani 0.305(10) 1 d D . P A 2
H16D H 0.2238 0.5450 -0.4708 0.219 Uiso 0.305(10) 1 calc R U P A 2
H16E H 0.3515 0.5259 -0.4813 0.219 Uiso 0.305(10) 1 calc R U P A 2
H16F H 0.2866 0.5891 -0.5351 0.219 Uiso 0.305(10) 1 calc R U P A 2
C17 C 0.2107(3) 0.2017(3) -0.11941(17) 0.0292(8) Uani 1 1 d . . . . .
H17A H 0.1590 0.2503 -0.1423 0.035 Uiso 1 1 calc R U . . .
H17B H 0.1847 0.1284 -0.1142 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3230(3) 0.2143(3) -0.15390(18) 0.0286(8) Uani 1 1 d . . . . .
C19 C 0.3408(3) 0.2349(4) -0.21565(19) 0.0364(9) Uani 1 1 d . . . . .
H19 H 0.2814 0.2364 -0.2388 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4455(4) 0.2533(4) -0.2437(2) 0.0387(10) Uani 1 1 d . . . . .
H20 H 0.4571 0.2698 -0.2859 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5345(3) 0.2473(3) -0.20924(19) 0.0333(9) Uani 1 1 d . . . . .
C22 C 0.5105(3) 0.2203(3) -0.14740(19) 0.0323(9) Uani 1 1 d . . . . .
H22 H 0.5691 0.2121 -0.1232 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6481(4) 0.2765(4) -0.2364(2) 0.0390(10) Uani 1 1 d . . . . .
C24 C 0.6822(4) 0.2752(6) -0.2946(2) 0.0664(17) Uani 1 1 d . . . . .
H24 H 0.6334 0.2515 -0.3178 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7865(5) 0.3078(6) -0.3205(3) 0.0723(19) Uani 1 1 d . . . . .
H25 H 0.8062 0.3059 -0.3607 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8618(4) 0.3429(4) -0.2890(2) 0.0474(11) Uani 1 1 d . . . . .
C27 C 0.8300(4) 0.3380(6) -0.2297(3) 0.0690(18) Uani 1 1 d . . . . .
H27 H 0.8807 0.3565 -0.2057 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7263(4) 0.3069(6) -0.2041(2) 0.0662(17) Uani 1 1 d . . . . .
H28 H 0.7080 0.3062 -0.1634 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9764(4) 0.3833(4) -0.3183(3) 0.0557(13) Uani 1 1 d D . . . .
C30 C 1.0485(9) 0.2876(8) -0.3243(7) 0.099(2) Uani 0.615(6) 1 d D . P B 1
H30A H 1.1222 0.3120 -0.3400 0.149 Uiso 0.615(6) 1 calc R U P B 1
H30B H 1.0187 0.2513 -0.3517 0.149 Uiso 0.615(6) 1 calc R U P B 1
H30C H 1.0506 0.2387 -0.2852 0.149 Uiso 0.615(6) 1 calc R U P B 1
C31 C 1.0332(9) 0.4459(12) -0.2810(6) 0.099(2) Uani 0.615(6) 1 d D . P B 1
H31A H 1.0623 0.3964 -0.2474 0.149 Uiso 0.615(6) 1 calc R U P B 1
H31B H 0.9806 0.4930 -0.2661 0.149 Uiso 0.615(6) 1 calc R U P B 1
H31C H 1.0925 0.4879 -0.3059 0.149 Uiso 0.615(6) 1 calc R U P B 1
C32 C 0.9694(9) 0.4574(10) -0.3808(5) 0.099(2) Uani 0.615(6) 1 d D . P B 1
H32A H 0.9175 0.5143 -0.3779 0.149 Uiso 0.615(6) 1 calc R U P B 1
H32B H 0.9454 0.4168 -0.4077 0.149 Uiso 0.615(6) 1 calc R U P B 1
H32C H 1.0411 0.4878 -0.3962 0.149 Uiso 0.615(6) 1 calc R U P B 1
C30A C 1.0613(12) 0.3309(17) -0.2754(8) 0.099(2) Uani 0.385(6) 1 d D . P B 2
H30D H 1.0666 0.2554 -0.2746 0.149 Uiso 0.385(6) 1 calc R U P B 2
H30E H 1.0388 0.3399 -0.2353 0.149 Uiso 0.385(6) 1 calc R U P B 2
H30F H 1.1321 0.3645 -0.2893 0.149 Uiso 0.385(6) 1 calc R U P B 2
C31A C 0.9794(16) 0.5032(9) -0.3222(12) 0.099(2) Uani 0.385(6) 1 d D . P B 2
H31D H 1.0454 0.5336 -0.3463 0.149 Uiso 0.385(6) 1 calc R U P B 2
H31E H 0.9791 0.5151 -0.2821 0.149 Uiso 0.385(6) 1 calc R U P B 2
H31F H 0.9157 0.5370 -0.3407 0.149 Uiso 0.385(6) 1 calc R U P B 2
C32A C 1.0023(16) 0.3543(19) -0.3788(7) 0.099(2) Uani 0.385(6) 1 d D . P B 2
H32D H 0.9558 0.3955 -0.4078 0.149 Uiso 0.385(6) 1 calc R U P B 2
H32E H 0.9891 0.2788 -0.3741 0.149 Uiso 0.385(6) 1 calc R U P B 2
H32F H 1.0786 0.3704 -0.3930 0.149 Uiso 0.385(6) 1 calc R U P B 2
C33 C 0.0427(3) 0.3401(3) 0.05973(17) 0.0286(8) Uani 1 1 d . . . . .
H33A H -0.0245 0.3080 0.0521 0.034 Uiso 1 1 calc R U . . .
H33B H 0.0362 0.4178 0.0462 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0552(3) 0.3104(3) 0.12585(18) 0.0304(8) Uani 1 1 d . . . . .
C35 C -0.0319(3) 0.3093(4) 0.1697(2) 0.0380(10) Uani 1 1 d . . . . .
H35 H -0.1034 0.3241 0.1586 0.046 Uiso 1 1 calc R U . . .
C36 C -0.0127(4) 0.2863(4) 0.2296(2) 0.0433(11) Uani 1 1 d . . . . .
H36 H -0.0712 0.2849 0.2593 0.052 Uiso 1 1 calc R U . . .
C37 C 0.0937(4) 0.2651(4) 0.24596(19) 0.0394(10) Uani 1 1 d . . . . .
C38 C 0.1761(3) 0.2654(4) 0.20029(19) 0.0373(10) Uani 1 1 d . . . . .
H38 H 0.2481 0.2497 0.2105 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1192(4) 0.2441(4) 0.3095(2) 0.0492(12) Uani 1 1 d . . . . .
C40 C 0.0509(6) 0.1851(6) 0.3562(3) 0.0719(17) Uani 1 1 d . . . . .
H40 H -0.0137 0.1559 0.3478 0.086 Uiso 1 1 calc R U . . .
C41 C 0.0760(7) 0.1679(7) 0.4161(3) 0.090(2) Uani 1 1 d . . . . .
H41 H 0.0275 0.1281 0.4471 0.108 Uiso 1 1 calc R U . . .
C42 C 0.1686(6) 0.2077(7) 0.4299(3) 0.079(2) Uani 1 1 d . . . . .
C43 C 0.2358(5) 0.2668(6) 0.3837(3) 0.078(2) Uani 1 1 d . . . . .
H43 H 0.3003 0.2955 0.3926 0.093 Uiso 1 1 calc R U . . .
C44 C 0.2127(4) 0.2862(6) 0.3246(2) 0.0632(16) Uani 1 1 d . . . . .
H44 H 0.2607 0.3283 0.2943 0.076 Uiso 1 1 calc R U . . .
C45 C 0.2000(7) 0.1894(9) 0.4945(3) 0.116(3) Uani 1 1 d D . . . .
C46 C 0.0922(19) 0.149(5) 0.5338(14) 0.153(4) Uani 0.29(2) 1 d D . P C 1
H46A H 0.1047 0.1349 0.5760 0.229 Uiso 0.29(2) 1 calc R U P C 1
H46B H 0.0693 0.0830 0.5248 0.229 Uiso 0.29(2) 1 calc R U P C 1
H46C H 0.0354 0.2022 0.5253 0.229 Uiso 0.29(2) 1 calc R U P C 1
C47 C 0.252(4) 0.280(2) 0.5160(16) 0.153(4) Uani 0.29(2) 1 d D . P C 1
H47A H 0.2315 0.3488 0.4914 0.229 Uiso 0.29(2) 1 calc R U P C 1
H47B H 0.3311 0.2732 0.5123 0.229 Uiso 0.29(2) 1 calc R U P C 1
H47C H 0.2260 0.2760 0.5577 0.229 Uiso 0.29(2) 1 calc R U P C 1
C48 C 0.264(4) 0.082(3) 0.5017(14) 0.153(4) Uani 0.29(2) 1 d D . P C 1
H48A H 0.2178 0.0281 0.4935 0.229 Uiso 0.29(2) 1 calc R U P C 1
H48B H 0.2848 0.0592 0.5424 0.229 Uiso 0.29(2) 1 calc R U P C 1
H48C H 0.3293 0.0920 0.4736 0.229 Uiso 0.29(2) 1 calc R U P C 1
C46A C 0.1168(12) 0.124(2) 0.5436(6) 0.153(4) Uani 0.71(2) 1 d D . P C 2
H46D H 0.1435 0.1169 0.5827 0.229 Uiso 0.71(2) 1 calc R U P C 2
H46E H 0.1079 0.0540 0.5362 0.229 Uiso 0.71(2) 1 calc R U P C 2
H46F H 0.0467 0.1609 0.5426 0.229 Uiso 0.71(2) 1 calc R U P C 2
C47A C 0.2033(17) 0.3028(11) 0.5072(6) 0.153(4) Uani 0.71(2) 1 d D . P C 2
H47D H 0.2583 0.3459 0.4792 0.229 Uiso 0.71(2) 1 calc R U P C 2
H47E H 0.2216 0.2965 0.5480 0.229 Uiso 0.71(2) 1 calc R U P C 2
H47F H 0.1322 0.3366 0.5023 0.229 Uiso 0.71(2) 1 calc R U P C 2
C48A C 0.3194(12) 0.149(2) 0.4991(6) 0.153(4) Uani 0.71(2) 1 d D . P C 2
H48D H 0.3254 0.0788 0.4905 0.229 Uiso 0.71(2) 1 calc R U P C 2
H48E H 0.3395 0.1445 0.5394 0.229 Uiso 0.71(2) 1 calc R U P C 2
H48F H 0.3682 0.1982 0.4703 0.229 Uiso 0.71(2) 1 calc R U P C 2
C49 C 0.2814(3) 0.0565(3) 0.1053(2) 0.0337(9) Uani 1 1 d . . . . .
H49A H 0.3330 0.0684 0.1330 0.040 Uiso 1 1 calc R U . . .
H49B H 0.3063 -0.0058 0.0902 0.040 Uiso 1 1 calc R U . . .
C50 C 0.1682(3) 0.0351(3) 0.13836(19) 0.0334(9) Uani 1 1 d . . . . .
C51 C 0.1500(4) -0.0190(4) 0.1976(2) 0.0449(11) Uani 1 1 d . . . . .
H51 H 0.2087 -0.0500 0.2191 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0443(4) -0.0271(4) 0.2251(2) 0.0485(12) Uani 1 1 d . . . . .
H52 H 0.0313 -0.0635 0.2657 0.058 Uiso 1 1 calc R U . . .
C53 C -0.0433(4) 0.0179(3) 0.1935(2) 0.0376(9) Uani 1 1 d . . . . .
C54 C -0.0187(3) 0.0671(3) 0.13334(19) 0.0331(9) Uani 1 1 d . . . . .
H54 H -0.0764 0.0964 0.1105 0.040 Uiso 1 1 calc R U . . .
C55 C -0.1568(4) 0.0208(4) 0.2228(2) 0.0390(10) Uani 1 1 d . . . . .
C56 C -0.1772(4) 0.0146(6) 0.2834(3) 0.078(2) Uani 1 1 d . . . . .
H56 H -0.1179 0.0056 0.3073 0.093 Uiso 1 1 calc R U . . .
C57 C -0.2824(5) 0.0213(7) 0.3104(3) 0.080(2) Uani 1 1 d . . . . .
H57 H -0.2921 0.0169 0.3520 0.096 Uiso 1 1 calc R U . . .
C58 C -0.3730(4) 0.0342(4) 0.2785(2) 0.0437(11) Uani 1 1 d . . . . .
C59 C -0.3529(4) 0.0400(4) 0.2175(2) 0.0441(11) Uani 1 1 d . . . . .
H59 H -0.4124 0.0488 0.1938 0.053 Uiso 1 1 calc R U . . .
C60 C -0.2475(4) 0.0334(4) 0.1902(2) 0.0417(10) Uani 1 1 d . . . . .
H60 H -0.2377 0.0375 0.1487 0.050 Uiso 1 1 calc R U . . .
C61 C -0.4875(4) 0.0448(4) 0.3086(2) 0.0498(12) Uani 1 1 d D . . . .
C62 C -0.511(2) -0.0631(12) 0.3536(10) 0.0706(16) Uani 0.32(2) 1 d D . P D 1
H62A H -0.5148 -0.1187 0.3319 0.106 Uiso 0.32(2) 1 calc R U P D 1
H62B H -0.5809 -0.0593 0.3770 0.106 Uiso 0.32(2) 1 calc R U P D 1
H62C H -0.4534 -0.0795 0.3803 0.106 Uiso 0.32(2) 1 calc R U P D 1
C63 C -0.576(2) 0.022(3) 0.2701(16) 0.0706(16) Uani 0.32(2) 1 d D . P D 1
H63A H -0.5596 0.0615 0.2288 0.106 Uiso 0.32(2) 1 calc R U P D 1
H63B H -0.6470 0.0432 0.2857 0.106 Uiso 0.32(2) 1 calc R U P D 1
H63C H -0.5768 -0.0541 0.2716 0.106 Uiso 0.32(2) 1 calc R U P D 1
C64 C -0.4897(17) 0.129(2) 0.3455(13) 0.0706(16) Uani 0.32(2) 1 d D . P D 1
H64A H -0.4492 0.1036 0.3803 0.106 Uiso 0.32(2) 1 calc R U P D 1
H64B H -0.5649 0.1436 0.3586 0.106 Uiso 0.32(2) 1 calc R U P D 1
H64C H -0.4562 0.1947 0.3209 0.106 Uiso 0.32(2) 1 calc R U P D 1
C62A C -0.5098(9) -0.0378(9) 0.3681(4) 0.0706(16) Uani 0.68(2) 1 d D . P D 2
H62D H -0.4913 -0.1084 0.3623 0.106 Uiso 0.68(2) 1 calc R U P D 2
H62E H -0.5868 -0.0358 0.3823 0.106 Uiso 0.68(2) 1 calc R U P D 2
H62F H -0.4656 -0.0216 0.3976 0.106 Uiso 0.68(2) 1 calc R U P D 2
C63A C -0.5791(11) 0.0454(13) 0.2671(7) 0.0706(16) Uani 0.68(2) 1 d D . P D 2
H63D H -0.5731 0.1095 0.2347 0.106 Uiso 0.68(2) 1 calc R U P D 2
H63E H -0.6499 0.0441 0.2900 0.106 Uiso 0.68(2) 1 calc R U P D 2
H63F H -0.5718 -0.0170 0.2504 0.106 Uiso 0.68(2) 1 calc R U P D 2
C64A C -0.4986(8) 0.1595(7) 0.3165(7) 0.0706(16) Uani 0.68(2) 1 d D . P D 2
H64D H -0.4403 0.1741 0.3391 0.106 Uiso 0.68(2) 1 calc R U P D 2
H64E H -0.5690 0.1680 0.3380 0.106 Uiso 0.68(2) 1 calc R U P D 2
H64F H -0.4936 0.2091 0.2773 0.106 Uiso 0.68(2) 1 calc R U P D 2
C65 C -0.0001(3) 0.4139(3) -0.11539(19) 0.0344(9) Uani 1 1 d . . . . .
H65 H -0.0408 0.4683 -0.1386 0.041 Uiso 1 1 calc R U . . .
C66 C 0.2425(3) 0.5342(3) 0.0235(2) 0.0371(9) Uani 1 1 d . . . . .
H66 H 0.2408 0.6042 0.0290 0.045 Uiso 1 1 calc R U . . .
C67 C 0.4953(3) 0.2662(3) 0.1235(2) 0.0344(9) Uani 1 1 d . . . . .
H67 H 0.5320 0.2777 0.1555 0.041 Uiso 1 1 calc R U . . .
C68 C 0.2514(3) -0.0350(3) -0.0173(2) 0.0353(9) Uani 1 1 d . . . . .
H68 H 0.2526 -0.1057 -0.0216 0.042 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 Ni3 2.9557(7) . ?
Ni1 Ni2 3.1717(6) . ?
Ni1 Ni4 3.1789(7) . ?
Ni2 Ni4 2.8895(6) . ?
Ni2 Ni3 3.1989(6) . ?
Ni3 Ni4 3.1519(6) . ?
Ni1 O6 2.016(3) . ?
Ni1 O3 2.043(2) . ?
Ni1 O8 2.076(3) . ?
Ni1 N1 2.086(3) . ?
Ni1 O2 2.086(2) . ?
Ni1 O1 2.090(2) . ?
Ni2 O1W 2.023(3) . ?
Ni2 O2 2.055(2) . ?
Ni2 O1 2.058(2) . ?
Ni2 N2 2.066(3) . ?
Ni2 O11 2.071(3) . ?
Ni2 O4 2.077(3) . ?
Ni3 O10 2.039(3) . ?
Ni3 O7 2.062(3) . ?
Ni3 O1 2.064(3) . ?
Ni3 N3 2.065(3) . ?
Ni3 O3 2.080(2) . ?
Ni3 O4 2.085(2) . ?
Ni4 O2W 2.001(3) . ?
Ni4 O3 2.050(2) . ?
Ni4 O2 2.051(3) . ?
Ni4 N4 2.065(3) . ?
Ni4 O4 2.069(2) . ?
Ni4 O12 2.092(3) . ?
O1 C1 1.404(5) . ?
O2 C17 1.411(4) . ?
O3 C33 1.419(4) . ?
O4 C49 1.406(5) . ?
O5 C65 1.226(5) . ?
O6 C65 1.241(5) . ?
O7 C66 1.263(5) . ?
O8 C66 1.264(5) . ?
O9 C67 1.226(5) . ?
O10 C67 1.241(5) . ?
O11 C68 1.271(5) . ?
O12 C68 1.256(5) . ?
O1W H1W1 0.832(18) . ?
O1W H2W1 0.836(18) . ?
O2W H1W2 0.829(19) . ?
O2W H2W2 0.832(19) . ?
O3W H1W3 0.857(19) . ?
O3W H2W3 0.849(19) . ?
N1 C2 1.339(5) . ?
N1 C6 1.343(5) . ?
N2 C18 1.346(5) . ?
N2 C22 1.350(5) . ?
N3 C38 1.344(5) . ?
N3 C34 1.345(5) . ?
N4 C54 1.343(5) . ?
N4 C50 1.349(5) . ?
C1 C2 1.506(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.388(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(6) . ?
C5 C7 1.489(6) . ?
C6 H6 0.9400 . ?
C7 C12 1.381(7) . ?
C7 C8 1.386(7) . ?
C8 C9 1.390(8) . ?
C8 H8 0.9400 . ?
C9 C10 1.374(9) . ?
C9 H9 0.9400 . ?
C10 C11 1.380(9) . ?
C10 C13 1.533(9) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.519(9) . ?
C13 C14A 1.526(10) . ?
C13 C15A 1.527(10) . ?
C13 C16 1.530(9) . ?
C13 C16A 1.539(10) . ?
C13 C15 1.539(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15A H15D 0.9700 . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17 C18 1.513(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.378(6) . ?
C19 C20 1.379(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.398(6) . ?
C20 H20 0.9400 . ?
C21 C22 1.385(6) . ?
C21 C23 1.490(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.366(7) . ?
C23 C28 1.386(7) . ?
C24 C25 1.389(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.368(7) . ?
C26 C29 1.544(7) . ?
C27 C28 1.375(7) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 C31A 1.527(9) . ?
C29 C30 1.528(8) . ?
C29 C32A 1.528(9) . ?
C29 C31 1.531(8) . ?
C29 C32 1.532(8) . ?
C29 C30A 1.536(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33 C34 1.499(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.396(6) . ?
C35 C36 1.380(6) . ?
C35 H35 0.9400 . ?
C36 C37 1.395(6) . ?
C36 H36 0.9400 . ?
C37 C38 1.385(6) . ?
C37 C39 1.484(6) . ?
C38 H38 0.9400 . ?
C39 C40 1.378(8) . ?
C39 C44 1.388(8) . ?
C40 C41 1.405(9) . ?
C40 H40 0.9400 . ?
C41 C42 1.351(10) . ?
C41 H41 0.9400 . ?
C42 C43 1.365(10) . ?
C42 C45 1.532(9) . ?
C43 C44 1.378(8) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
C45 C46A 1.545(9) . ?
C45 C48A 1.548(9) . ?
C45 C47 1.549(10) . ?
C45 C46 1.555(10) . ?
C45 C48 1.556(10) . ?
C45 C47A 1.561(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A H46E 0.9700 . ?
C46A H46F 0.9700 . ?
C47A H47D 0.9700 . ?
C47A H47E 0.9700 . ?
C47A H47F 0.9700 . ?
C48A H48D 0.9700 . ?
C48A H48E 0.9700 . ?
C48A H48F 0.9700 . ?
C49 C50 1.515(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.374(6) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.392(6) . ?
C52 H52 0.9400 . ?
C53 C54 1.386(6) . ?
C53 C55 1.491(6) . ?
C54 H54 0.9400 . ?
C55 C56 1.376(7) . ?
C55 C60 1.385(6) . ?
C56 C57 1.387(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.375(7) . ?
C57 H57 0.9400 . ?
C58 C59 1.385(7) . ?
C58 C61 1.523(6) . ?
C59 C60 1.392(6) . ?
C59 H59 0.9400 . ?
C60 H60 0.9400 . ?
C61 C62A 1.526(7) . ?
C61 C64 1.533(8) . ?
C61 C64A 1.534(7) . ?
C61 C62 1.538(8) . ?
C61 C63 1.540(8) . ?
C61 C63A 1.540(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A H62E 0.9700 . ?
C62A H62F 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C67 H67 0.9400 . ?
C68 H68 0.9400 . ?

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
O6 Ni1 O3 103.40(11) . . ?
O6 Ni1 O8 88.34(11) . . ?
O3 Ni1 O8 91.43(11) . . ?
O6 Ni1 N1 92.58(12) . . ?
O3 Ni1 N1 164.00(11) . . ?
O8 Ni1 N1 88.21(12) . . ?
O6 Ni1 O2 100.23(10) . . ?
O3 Ni1 O2 78.53(10) . . ?
O8 Ni1 O2 168.04(11) . . ?
N1 Ni1 O2 99.62(11) . . ?
O6 Ni1 O1 170.80(12) . . ?
O3 Ni1 O1 85.57(10) . . ?
O8 Ni1 O1 93.55(10) . . ?
N1 Ni1 O1 78.49(11) . . ?
O2 Ni1 O1 79.32(9) . . ?
O6 Ni1 Ni3 144.82(9) . . ?
O3 Ni1 Ni3 44.70(6) . . ?
O8 Ni1 Ni3 79.77(8) . . ?
N1 Ni1 Ni3 119.71(9) . . ?
O2 Ni1 Ni3 88.47(7) . . ?
O1 Ni1 Ni3 44.30(7) . . ?
O1W Ni2 O2 170.05(12) . . ?
O1W Ni2 O1 91.39(10) . . ?
O2 Ni2 O1 80.80(9) . . ?
O1W Ni2 N2 96.19(12) . . ?
O2 Ni2 N2 79.40(11) . . ?
O1 Ni2 N2 100.87(11) . . ?
O1W Ni2 O11 92.89(11) . . ?
O2 Ni2 O11 95.90(10) . . ?
O1 Ni2 O11 169.12(11) . . ?
N2 Ni2 O11 88.61(12) . . ?
O1W Ni2 O4 96.51(11) . . ?
O2 Ni2 O4 88.09(9) . . ?
O1 Ni2 O4 79.04(10) . . ?
N2 Ni2 O4 167.30(11) . . ?
O11 Ni2 O4 90.53(11) . . ?
O1W Ni2 Ni4 141.41(9) . . ?
O2 Ni2 Ni4 45.23(7) . . ?
O1 Ni2 Ni4 88.59(7) . . ?
N2 Ni2 Ni4 121.69(9) . . ?
O11 Ni2 Ni4 81.84(7) . . ?
O4 Ni2 Ni4 45.72(6) . . ?
O10 Ni3 O7 89.47(12) . . ?
O10 Ni3 O1 105.27(11) . . ?
O7 Ni3 O1 92.04(11) . . ?
O10 Ni3 N3 89.97(12) . . ?
O7 Ni3 N3 86.13(13) . . ?
O1 Ni3 N3 164.65(11) . . ?
O10 Ni3 O3 168.49(12) . . ?
O7 Ni3 O3 94.77(10) . . ?
O1 Ni3 O3 85.30(9) . . ?
N3 Ni3 O3 79.67(11) . . ?
O10 Ni3 O4 97.08(11) . . ?
O7 Ni3 O4 169.80(11) . . ?
O1 Ni3 O4 78.72(10) . . ?
N3 Ni3 O4 101.63(12) . . ?
O3 Ni3 O4 80.30(9) . . ?
O10 Ni3 Ni1 147.77(9) . . ?
O7 Ni3 Ni1 81.10(8) . . ?
O1 Ni3 Ni1 45.01(6) . . ?
N3 Ni3 Ni1 119.75(9) . . ?
O3 Ni3 Ni1 43.71(7) . . ?
O4 Ni3 Ni1 89.24(7) . . ?
O2W Ni4 O3 93.79(11) . . ?
O2W Ni4 O2 94.63(12) . . ?
O3 Ni4 O2 79.17(9) . . ?
O2W Ni4 N4 97.57(13) . . ?
O3 Ni4 N4 98.88(11) . . ?
O2 Ni4 N4 167.75(11) . . ?
O2W Ni4 O4 173.72(12) . . ?
O3 Ni4 O4 81.35(9) . . ?
O2 Ni4 O4 88.40(9) . . ?
N4 Ni4 O4 79.36(11) . . ?
O2W Ni4 O12 92.04(12) . . ?
O3 Ni4 O12 169.46(10) . . ?
O2 Ni4 O12 91.62(11) . . ?
N4 Ni4 O12 89.03(12) . . ?
O4 Ni4 O12 93.38(10) . . ?
O2W Ni4 Ni2 138.48(10) . . ?
O3 Ni4 Ni2 89.09(6) . . ?
O2 Ni4 Ni2 45.33(6) . . ?
N4 Ni4 Ni2 122.90(9) . . ?
O4 Ni4 Ni2 45.93(7) . . ?
O12 Ni4 Ni2 80.74(8) . . ?
C1 O1 Ni2 121.9(2) . . ?
C1 O1 Ni3 126.1(2) . . ?
Ni2 O1 Ni3 101.78(11) . . ?
C1 O1 Ni1 109.4(2) . . ?
Ni2 O1 Ni1 99.73(10) . . ?
Ni3 O1 Ni1 90.69(9) . . ?
C17 O2 Ni4 128.5(2) . . ?
C17 O2 Ni2 110.32(19) . . ?
Ni4 O2 Ni2 89.44(10) . . ?
C17 O2 Ni1 120.8(2) . . ?
Ni4 O2 Ni1 100.40(10) . . ?
Ni2 O2 Ni1 99.97(10) . . ?
C33 O3 Ni1 128.6(2) . . ?
C33 O3 Ni4 118.1(2) . . ?
Ni1 O3 Ni4 101.89(10) . . ?
C33 O3 Ni3 110.7(2) . . ?
Ni1 O3 Ni3 91.59(9) . . ?
Ni4 O3 Ni3 99.48(9) . . ?
C49 O4 Ni4 109.5(2) . . ?
C49 O4 Ni2 129.4(2) . . ?
Ni4 O4 Ni2 88.35(10) . . ?
C49 O4 Ni3 121.7(2) . . ?
Ni4 O4 Ni3 98.70(10) . . ?
Ni2 O4 Ni3 100.46(11) . . ?
C65 O6 Ni1 139.4(3) . . ?
C66 O7 Ni3 124.8(3) . . ?
C66 O8 Ni1 125.8(3) . . ?
C67 O10 Ni3 135.7(3) . . ?
C68 O11 Ni2 124.3(2) . . ?
C68 O12 Ni4 125.0(3) . . ?
Ni2 O1W H1W1 110(3) . . ?
Ni2 O1W H2W1 125(3) . . ?
H1W1 O1W H2W1 111(4) . . ?
Ni4 O2W H1W2 119(3) . . ?
Ni4 O2W H2W2 122(3) . . ?
H1W2 O2W H2W2 113(4) . . ?
H1W3 O3W H2W3 107(4) . . ?
C2 N1 C6 119.4(3) . . ?
C2 N1 Ni1 113.4(3) . . ?
C6 N1 Ni1 127.2(3) . . ?
C18 N2 C22 118.9(3) . . ?
C18 N2 Ni2 113.7(3) . . ?
C22 N2 Ni2 127.4(3) . . ?
C38 N3 C34 120.3(3) . . ?
C38 N3 Ni3 125.8(3) . . ?
C34 N3 Ni3 113.8(3) . . ?
C54 N4 C50 119.7(4) . . ?
C54 N4 Ni4 127.3(3) . . ?
C50 N4 Ni4 113.0(3) . . ?
O1 C1 C2 110.5(3) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 121.3(4) . . ?
N1 C2 C1 115.9(3) . . ?
C3 C2 C1 122.8(3) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C7 120.6(4) . . ?
C4 C5 C7 122.1(4) . . ?
N1 C6 C5 122.9(4) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C12 C7 C8 117.4(5) . . ?
C12 C7 C5 120.8(4) . . ?
C8 C7 C5 121.8(4) . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 122.1(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 116.8(5) . . ?
C9 C10 C13 123.1(6) . . ?
C11 C10 C13 120.2(6) . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 121.0(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14A C13 C15A 124(2) . . ?
C14 C13 C16 113.7(11) . . ?
C14 C13 C10 113.5(8) . . ?
C14A C13 C10 110.3(14) . . ?
C15A C13 C10 114.7(13) . . ?
C16 C13 C10 110.7(7) . . ?
C14A C13 C16A 103(2) . . ?
C15A C13 C16A 100(2) . . ?
C10 C13 C16A 101.5(12) . . ?
C14 C13 C15 106.1(11) . . ?
C16 C13 C15 104.1(11) . . ?
C10 C13 C15 108.0(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O2 C17 C18 110.5(3) . . ?
O2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
O2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C19 120.7(4) . . ?
N2 C18 C17 115.2(3) . . ?
C19 C18 C17 124.1(3) . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 116.3(4) . . ?
C22 C21 C23 120.8(4) . . ?
C20 C21 C23 122.7(4) . . ?
N2 C22 C21 123.8(4) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C24 C23 C28 115.6(4) . . ?
C24 C23 C21 122.5(4) . . ?
C28 C23 C21 121.8(4) . . ?
C23 C24 C25 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 116.0(5) . . ?
C27 C26 C29 122.0(5) . . ?
C25 C26 C29 122.0(5) . . ?
C26 C27 C28 122.2(5) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 122.0(5) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C31A C29 C32A 113.8(13) . . ?
C30 C29 C31 107.9(8) . . ?
C30 C29 C32 109.0(8) . . ?
C31 C29 C32 107.2(8) . . ?
C31A C29 C30A 107.0(13) . . ?
C32A C29 C30A 109.3(12) . . ?
C31A C29 C26 107.2(8) . . ?
C30 C29 C26 109.0(6) . . ?
C32A C29 C26 111.4(8) . . ?
C31 C29 C26 112.4(6) . . ?
C32 C29 C26 111.3(6) . . ?
C30A C29 C26 108.0(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O3 C33 C34 111.3(3) . . ?
O3 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
O3 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N3 C34 C35 120.0(4) . . ?
N3 C34 C33 116.6(3) . . ?
C35 C34 C33 123.3(3) . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C39 120.6(4) . . ?
C36 C37 C39 122.0(4) . . ?
N3 C38 C37 122.6(4) . . ?
N3 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C44 116.9(5) . . ?
C40 C39 C37 122.3(5) . . ?
C44 C39 C37 120.8(5) . . ?
C39 C40 C41 121.2(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 121.2(7) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 117.6(6) . . ?
C41 C42 C45 122.9(7) . . ?
C43 C42 C45 119.5(7) . . ?
C42 C43 C44 122.5(6) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C39 120.6(6) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C42 C45 C46A 115.4(8) . . ?
C42 C45 C48A 111.1(7) . . ?
C46A C45 C48A 113.8(10) . . ?
C42 C45 C47 120.6(15) . . ?
C42 C45 C46 103.9(15) . . ?
C47 C45 C46 111(3) . . ?
C42 C45 C48 101.5(13) . . ?
C47 C45 C48 117(2) . . ?
C46 C45 C48 99(3) . . ?
C42 C45 C47A 105.5(8) . . ?
C46A C45 C47A 106.0(12) . . ?
C48A C45 C47A 103.9(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
O4 C49 C50 110.3(3) . . ?
O4 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
O4 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N4 C50 C51 120.8(4) . . ?
N4 C50 C49 115.7(4) . . ?
C51 C50 C49 123.5(4) . . ?
C50 C51 C52 119.1(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C53 120.9(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 116.5(4) . . ?
C54 C53 C55 120.7(4) . . ?
C52 C53 C55 122.7(4) . . ?
N4 C54 C53 122.9(4) . . ?
N4 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C56 C55 C60 116.2(4) . . ?
C56 C55 C53 121.8(4) . . ?
C60 C55 C53 121.9(4) . . ?
C55 C56 C57 122.0(5) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C58 C57 C56 122.3(5) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C57 C58 C59 115.9(4) . . ?
C57 C58 C61 121.5(4) . . ?
C59 C58 C61 122.6(4) . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C55 C60 C59 121.5(4) . . ?
C55 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C58 C61 C62A 112.5(6) . . ?
C58 C61 C64 110.8(9) . . ?
C58 C61 C64A 107.0(5) . . ?
C62A C61 C64A 112.1(6) . . ?
C58 C61 C62 105.5(10) . . ?
C64 C61 C62 106.7(12) . . ?
C58 C61 C63 111.1(16) . . ?
C64 C61 C63 127.9(18) . . ?
C62 C61 C63 90.3(19) . . ?
C58 C61 C63A 113.5(8) . . ?
C62A C61 C63A 111.5(10) . . ?
C64A C61 C63A 99.5(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O5 C65 O6 129.4(4) . . ?
O5 C65 H65 115.3 . . ?
O6 C65 H65 115.3 . . ?
O7 C66 O8 128.2(4) . . ?
O7 C66 H66 115.9 . . ?
O8 C66 H66 115.9 . . ?
O9 C67 O10 128.7(4) . . ?
O9 C67 H67 115.6 . . ?
O10 C67 H67 115.6 . . ?
O12 C68 O11 127.5(4) . . ?
O12 C68 H68 116.3 . . ?
O11 C68 H68 116.3 . . ?

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
O1W H1W1 O9 0.832(18) 1.76(2) 2.585(4) 170(4) .
O1W H2W1 O11 0.836(18) 1.93(2) 2.729(4) 159(4) 2_655
O2W H1W2 O5 0.829(19) 1.762(19) 2.590(5) 175(5) .
O2W H2W2 O12 0.832(19) 1.90(2) 2.721(4) 172(5) 2
O3W H1W3 O8 0.857(19) 2.03(3) 2.837(5) 157(6) .
O3W H2W3 O9 0.849(19) 1.92(2) 2.766(5) 176(6) 2_665

_refine_diff_density_max         1.324
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Cpd3
_database_code_depnum_ccdc_archive 'CCDC 1536069'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_publcif_datablock.id            {afd0038a-b848-487e-a719-04ce8dc7893c}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H96 Cl4 N4 Ni4 O8'
_chemical_formula_sum            'C72 H96 Cl4 N4 Ni4 O8'
_chemical_formula_weight         1522.16

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   30.848(4)
_cell_length_b                   16.941(2)
_cell_length_c                   33.157(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.778(3)
_cell_angle_gamma                90
_cell_volume                     16755(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9526
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             6400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.061
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            248890
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20796
_reflns_number_gt                15044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0683P)²+274.1526P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20796
_refine_ls_number_parameters     945
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2224
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.104
_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_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 0.25667(2) 0.50743(4) 0.16221(2) 0.02714(17) Uani 1 1 d . . . . .
Ni2 Ni 0.31862(3) 0.43613(5) 0.24596(2) 0.0367(2) Uani 1 1 d . . . . .
Ni3 Ni 0.32648(2) 0.37864(4) 0.15988(2) 0.02686(17) Uani 1 1 d . . . . .
Ni4 Ni 0.35715(2) 0.55224(5) 0.19123(2) 0.03217(18) Uani 1 1 d . . . . .
Cl1 Cl 0.20259(4) 0.45610(9) 0.10504(4) 0.0302(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36123(6) 0.48961(14) 0.30955(5) 0.0578(5) Uani 1 1 d . . . . .
Cl3 Cl 0.34971(6) 0.24957(10) 0.18373(5) 0.0424(4) Uani 1 1 d . . . . .
Cl4 Cl 0.34742(5) 0.67926(9) 0.16113(6) 0.0419(4) Uani 1 1 d . . . . .
O1 O 0.30216(13) 0.5460(3) 0.21554(13) 0.0346(10) Uani 1 1 d . . . . .
O2 O 0.27784(12) 0.3978(2) 0.19040(11) 0.0268(8) Uani 1 1 d . . . . .
O3 O 0.31330(12) 0.4938(2) 0.14135(11) 0.0253(8) Uani 1 1 d . . . . .
O4 O 0.36583(12) 0.4369(3) 0.21192(12) 0.0338(9) Uani 1 1 d . . . . .
O5 O 0.25065(15) 0.6216(3) 0.13746(17) 0.0456(11) Uani 1 1 d . . . . .
H1O5 H 0.2743 0.6469 0.1401 0.055 Uiso 1 1 d . U . . .
O6 O 0.33813(17) 0.3197(3) 0.26492(14) 0.0492(12) Uani 1 1 d . . . . .
H1O6 H 0.3394 0.2900 0.2450 0.059 Uiso 1 1 d . U . . .
O7 O 0.27529(14) 0.3342(3) 0.11120(14) 0.0386(10) Uani 1 1 d . . . . .
H1O7 H 0.2543 0.3670 0.1036 0.046 Uiso 1 1 d . U . . .
O8 O 0.39473(19) 0.5945(4) 0.24942(16) 0.0632(17) Uani 1 1 d . . . . .
H1O8 H 0.3989 0.5649 0.2709 0.076 Uiso 1 1 d . U . . .
N1 N 0.21415(17) 0.5380(3) 0.19760(16) 0.0339(11) Uani 1 1 d . . . . .
N2 N 0.26086(17) 0.4128(3) 0.26381(15) 0.0353(12) Uani 1 1 d . . . . .
N3 N 0.36593(15) 0.3892(3) 0.11917(14) 0.0272(10) Uani 1 1 d . . . . .
N4 N 0.41756(15) 0.5280(3) 0.17838(15) 0.0317(11) Uani 1 1 d . . . . .
C1 C 0.2819(2) 0.6042(4) 0.2345(2) 0.0447(17) Uani 1 1 d . . . . .
H1A H 0.2843 0.6559 0.2214 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2978 0.6080 0.2645 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2332(2) 0.5851(3) 0.2303(2) 0.0373(15) Uani 1 1 d . . . . .
C3 C 0.2078(2) 0.6146(4) 0.2558(2) 0.0449(17) Uani 1 1 d . . . . .
H3 H 0.2208 0.6509 0.2774 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1644(3) 0.5915(4) 0.2500(2) 0.0496(19) Uani 1 1 d . . . . .
H4 H 0.1476 0.6093 0.2686 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1444(2) 0.5424(4) 0.2172(2) 0.0391(15) Uani 1 1 d . . . . .
C6 C 0.1708(2) 0.5170(4) 0.1914(2) 0.0356(14) Uani 1 1 d . . . . .
H6 H 0.1577 0.4835 0.1685 0.043 Uiso 1 1 calc R U . . .
C7 C 0.0972(2) 0.5165(4) 0.2078(3) 0.0471(17) Uani 1 1 d . . . . .
C8 C 0.0637(3) 0.5688(6) 0.2121(3) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.0716 0.6195 0.2239 0.086 Uiso 1 1 calc R U . . .
C9 C 0.0186(3) 0.5473(7) 0.1992(4) 0.087(4) Uani 1 1 d . . . . .
H9 H -0.0036 0.5847 0.2016 0.104 Uiso 1 1 calc R U . . .
C10 C 0.0050(3) 0.4741(6) 0.1831(3) 0.068(3) Uani 1 1 d . . . . .
C11 C 0.0391(2) 0.4201(5) 0.1809(3) 0.0550(19) Uani 1 1 d . . . . .
H11 H 0.0312 0.3678 0.1714 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0842(2) 0.4418(5) 0.1925(2) 0.0470(17) Uani 1 1 d . . . . .
H12 H 0.1064 0.4047 0.1898 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0440(3) 0.4497(6) 0.1682(3) 0.085(3) Uani 1 1 d D . . . .
C14 C -0.0492(8) 0.3705(16) 0.1897(11) 0.089(3) Uani 0.44(4) 1 d D U P A 1
H14A H -0.0807 0.3629 0.1897 0.134 Uiso 0.44(4) 1 calc R U P A 1
H14B H -0.0307 0.3713 0.2185 0.134 Uiso 0.44(4) 1 calc R U P A 1
H14C H -0.0395 0.3271 0.1745 0.134 Uiso 0.44(4) 1 calc R U P A 1
C15 C -0.0485(8) 0.434(2) 0.1216(6) 0.089(3) Uani 0.44(4) 1 d D U P A 1
H15A H -0.0786 0.4497 0.1056 0.134 Uiso 0.44(4) 1 calc R U P A 1
H15B H -0.0437 0.3783 0.1173 0.134 Uiso 0.44(4) 1 calc R U P A 1
H15C H -0.0261 0.4657 0.1124 0.134 Uiso 0.44(4) 1 calc R U P A 1
C16 C -0.0806(7) 0.5053(17) 0.1732(10) 0.089(3) Uani 0.44(4) 1 d D U P A 1
H16A H -0.0848 0.5469 0.1521 0.134 Uiso 0.44(4) 1 calc R U P A 1
H16B H -0.0722 0.5291 0.2011 0.134 Uiso 0.44(4) 1 calc R U P A 1
H16C H -0.1087 0.4758 0.1698 0.134 Uiso 0.44(4) 1 calc R U P A 1
C14A C -0.0572(7) 0.3905(15) 0.1979(8) 0.089(3) Uani 0.56(4) 1 d D U P A 2
H14D H -0.0391 0.3425 0.1994 0.134 Uiso 0.56(4) 1 calc R U P A 2
H14E H -0.0890 0.3771 0.1875 0.134 Uiso 0.56(4) 1 calc R U P A 2
H14F H -0.0520 0.4139 0.2257 0.134 Uiso 0.56(4) 1 calc R U P A 2
C15A C -0.0563(7) 0.4160(16) 0.1241(6) 0.089(3) Uani 0.56(4) 1 d D U P A 2
H15D H -0.0500 0.4552 0.1047 0.134 Uiso 0.56(4) 1 calc R U P A 2
H15E H -0.0883 0.4027 0.1161 0.134 Uiso 0.56(4) 1 calc R U P A 2
H15F H -0.0386 0.3683 0.1232 0.134 Uiso 0.56(4) 1 calc R U P A 2
C16A C -0.0725(6) 0.5257(11) 0.1676(8) 0.089(3) Uani 0.56(4) 1 d D U P A 2
H16D H -0.0724 0.5403 0.1962 0.134 Uiso 0.56(4) 1 calc R U P A 2
H16E H -0.1034 0.5158 0.1515 0.134 Uiso 0.56(4) 1 calc R U P A 2
H16F H -0.0597 0.5688 0.1546 0.134 Uiso 0.56(4) 1 calc R U P A 2
C17 C 0.24680(19) 0.3429(4) 0.19798(17) 0.0293(12) Uani 1 1 d . . . . .
H17A H 0.2599 0.2893 0.1999 0.035 Uiso 1 1 calc R U . . .
H17B H 0.2196 0.3434 0.1744 0.035 Uiso 1 1 calc R U . . .
C18 C 0.23413(18) 0.3621(3) 0.23797(16) 0.0275(11) Uani 1 1 d . . . . .
C19 C 0.19674(18) 0.3301(3) 0.24815(17) 0.0275(11) Uani 1 1 d . . . . .
H19 H 0.1786 0.2928 0.2300 0.033 Uiso 1 1 calc R U . . .
C20 C 0.18596(19) 0.3522(4) 0.28432(19) 0.0320(12) Uani 1 1 d . . . . .
H20 H 0.1604 0.3302 0.2912 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2127(2) 0.4071(4) 0.31081(18) 0.0331(13) Uani 1 1 d . . . . .
C22 C 0.2505(2) 0.4344(4) 0.29920(18) 0.0382(15) Uani 1 1 d . . . . .
H22 H 0.2699 0.4702 0.3173 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2028(2) 0.4354(4) 0.34976(18) 0.0340(13) Uani 1 1 d . . . . .
C24 C 0.1879(2) 0.3840(4) 0.37543(19) 0.0357(13) Uani 1 1 d . . . . .
H24 H 0.1824 0.3302 0.3675 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1807(2) 0.4107(4) 0.41302(19) 0.0383(14) Uani 1 1 d . . . . .
H25 H 0.1709 0.3742 0.4305 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1873(2) 0.4880(4) 0.4255(2) 0.0431(16) Uani 1 1 d . . . . .
C27 C 0.2008(3) 0.5395(5) 0.3987(2) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.2049 0.5938 0.4060 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2086(3) 0.5138(4) 0.3615(2) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.2180 0.5506 0.3438 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1814(3) 0.5161(4) 0.4679(2) 0.052(2) Uani 1 1 d D . . . .
C30 C 0.2042(16) 0.455(2) 0.5012(11) 0.076(2) Uani 0.172(9) 1 d D . P B 1
H30A H 0.2053 0.4763 0.5290 0.114 Uiso 0.172(9) 1 calc R U P B 1
H30B H 0.2348 0.4453 0.4989 0.114 Uiso 0.172(9) 1 calc R U P B 1
H30C H 0.1871 0.4061 0.4969 0.114 Uiso 0.172(9) 1 calc R U P B 1
C31 C 0.1970(17) 0.5982(17) 0.4840(14) 0.076(2) Uani 0.172(9) 1 d D . P B 1
H31A H 0.1817 0.6379 0.4639 0.114 Uiso 0.172(9) 1 calc R U P B 1
H31B H 0.2295 0.6026 0.4878 0.114 Uiso 0.172(9) 1 calc R U P B 1
H31C H 0.1898 0.6070 0.5108 0.114 Uiso 0.172(9) 1 calc R U P B 1
C32 C 0.1313(8) 0.510(3) 0.4691(14) 0.076(2) Uani 0.172(9) 1 d D . P B 1
H32A H 0.1280 0.5309 0.4958 0.114 Uiso 0.172(9) 1 calc R U P B 1
H32B H 0.1217 0.4550 0.4662 0.114 Uiso 0.172(9) 1 calc R U P B 1
H32C H 0.1127 0.5413 0.4462 0.114 Uiso 0.172(9) 1 calc R U P B 1
C30A C 0.1617(5) 0.4546(7) 0.4899(3) 0.076(2) Uani 0.828(9) 1 d D . P B 2
H30D H 0.1823 0.4097 0.4968 0.114 Uiso 0.828(9) 1 calc R U P B 2
H30E H 0.1330 0.4367 0.4719 0.114 Uiso 0.828(9) 1 calc R U P B 2
H30F H 0.1567 0.4768 0.5157 0.114 Uiso 0.828(9) 1 calc R U P B 2
C31A C 0.2272(4) 0.5410(8) 0.4949(3) 0.076(2) Uani 0.828(9) 1 d D . P B 2
H31D H 0.2238 0.5630 0.5212 0.114 Uiso 0.828(9) 1 calc R U P B 2
H31E H 0.2402 0.5810 0.4801 0.114 Uiso 0.828(9) 1 calc R U P B 2
H31F H 0.2471 0.4949 0.5006 0.114 Uiso 0.828(9) 1 calc R U P B 2
C32A C 0.1513(4) 0.5880(7) 0.4605(3) 0.076(2) Uani 0.828(9) 1 d D . P B 2
H32D H 0.1453 0.6046 0.4869 0.114 Uiso 0.828(9) 1 calc R U P B 2
H32E H 0.1230 0.5750 0.4404 0.114 Uiso 0.828(9) 1 calc R U P B 2
H32F H 0.1662 0.6310 0.4494 0.114 Uiso 0.828(9) 1 calc R U P B 2
C33 C 0.31837(18) 0.5039(3) 0.10085(17) 0.0282(11) Uani 1 1 d . . . . .
H33A H 0.3254 0.5598 0.0967 0.034 Uiso 1 1 calc R U . . .
H33B H 0.2899 0.4906 0.0804 0.034 Uiso 1 1 calc R U . . .
C34 C 0.35517(18) 0.4522(4) 0.09367(17) 0.0284(11) Uani 1 1 d . . . . .
C35 C 0.3764(2) 0.4646(4) 0.06204(18) 0.0336(13) Uani 1 1 d . . . . .
H35 H 0.3681 0.5081 0.0436 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4092(2) 0.4140(4) 0.0575(2) 0.0377(14) Uani 1 1 d . . . . .
H36 H 0.4239 0.4227 0.0359 0.045 Uiso 1 1 calc R U . . .
C37 C 0.42150(19) 0.3499(4) 0.08425(19) 0.0314(12) Uani 1 1 d . . . . .
C38 C 0.39871(19) 0.3399(4) 0.11468(18) 0.0317(12) Uani 1 1 d . . . . .
H38 H 0.4064 0.2965 0.1333 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4569(2) 0.2940(4) 0.0808(2) 0.0389(14) Uani 1 1 d . . . . .
C40 C 0.4955(2) 0.3188(5) 0.0708(2) 0.0501(18) Uani 1 1 d . . . . .
H40 H 0.4995 0.3735 0.0668 0.060 Uiso 1 1 calc R U . . .
C41 C 0.5286(3) 0.2664(5) 0.0665(3) 0.057(2) Uani 1 1 d . . . . .
H41 H 0.5548 0.2860 0.0598 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5241(3) 0.1861(5) 0.0717(2) 0.055(2) Uani 1 1 d . . . . .
C43 C 0.4866(3) 0.1617(5) 0.0832(3) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.4834 0.1074 0.0888 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4528(3) 0.2145(5) 0.0871(3) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.4268 0.1950 0.0941 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5594(3) 0.1266(5) 0.0661(3) 0.071(3) Uani 1 1 d D . . . .
C46 C 0.5979(5) 0.1688(10) 0.0515(7) 0.108(4) Uani 0.686(11) 1 d D . P C 1
H46A H 0.6132 0.2062 0.0730 0.162 Uiso 0.686(11) 1 calc R U P C 1
H46B H 0.5853 0.1973 0.0254 0.162 Uiso 0.686(11) 1 calc R U P C 1
H46C H 0.6194 0.1293 0.0470 0.162 Uiso 0.686(11) 1 calc R U P C 1
C47 C 0.5830(6) 0.0914(13) 0.1069(5) 0.108(4) Uani 0.686(11) 1 d D . P C 1
H47A H 0.5955 0.1336 0.1267 0.162 Uiso 0.686(11) 1 calc R U P C 1
H47B H 0.6074 0.0574 0.1031 0.162 Uiso 0.686(11) 1 calc R U P C 1
H47C H 0.5618 0.0600 0.1177 0.162 Uiso 0.686(11) 1 calc R U P C 1
C48 C 0.5390(5) 0.0724(11) 0.0306(6) 0.108(4) Uani 0.686(11) 1 d D . P C 1
H48A H 0.5617 0.0348 0.0266 0.162 Uiso 0.686(11) 1 calc R U P C 1
H48B H 0.5280 0.1034 0.0051 0.162 Uiso 0.686(11) 1 calc R U P C 1
H48C H 0.5140 0.0435 0.0369 0.162 Uiso 0.686(11) 1 calc R U P C 1
C46A C 0.5659(13) 0.133(2) 0.0225(7) 0.108(4) Uani 0.314(11) 1 d D . P C 2
H46D H 0.5410 0.1067 0.0027 0.162 Uiso 0.314(11) 1 calc R U P C 2
H46E H 0.5942 0.1075 0.0216 0.162 Uiso 0.314(11) 1 calc R U P C 2
H46F H 0.5668 0.1887 0.0149 0.162 Uiso 0.314(11) 1 calc R U P C 2
C47A C 0.6042(8) 0.142(2) 0.0966(12) 0.108(4) Uani 0.314(11) 1 d D . P C 2
H47D H 0.6249 0.1651 0.0818 0.162 Uiso 0.314(11) 1 calc R U P C 2
H47E H 0.6166 0.0927 0.1099 0.162 Uiso 0.314(11) 1 calc R U P C 2
H47F H 0.6002 0.1794 0.1181 0.162 Uiso 0.314(11) 1 calc R U P C 2
C48A C 0.5434(11) 0.0404(12) 0.0696(14) 0.108(4) Uani 0.314(11) 1 d D . P C 2
H48D H 0.5388 0.0319 0.0975 0.162 Uiso 0.314(11) 1 calc R U P C 2
H48E H 0.5662 0.0035 0.0651 0.162 Uiso 0.314(11) 1 calc R U P C 2
H48F H 0.5152 0.0313 0.0485 0.162 Uiso 0.314(11) 1 calc R U P C 2
C49 C 0.41164(19) 0.4194(5) 0.2243(2) 0.0429(16) Uani 1 1 d . . . . .
H49A H 0.4160 0.3619 0.2216 0.051 Uiso 1 1 calc R U . . .
H49B H 0.4236 0.4338 0.2540 0.051 Uiso 1 1 calc R U . . .
C50 C 0.43731(19) 0.4636(4) 0.19816(19) 0.0352(14) Uani 1 1 d . . . . .
C51 C 0.4789(2) 0.4397(5) 0.1948(2) 0.0490(18) Uani 1 1 d . . . . .
H51 H 0.4919 0.3925 0.2080 0.059 Uiso 1 1 calc R U . . .
C52 C 0.5016(2) 0.4841(5) 0.1723(2) 0.0492(18) Uani 1 1 d . . . . .
H52 H 0.5304 0.4681 0.1700 0.059 Uiso 1 1 calc R U . . .
C53 C 0.48211(19) 0.5531(4) 0.1528(2) 0.0355(13) Uani 1 1 d . . . . .
C54 C 0.43950(19) 0.5719(4) 0.15615(19) 0.0324(12) Uani 1 1 d . . . . .
H54 H 0.4252 0.6175 0.1422 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5063(2) 0.6057(4) 0.1299(2) 0.0368(14) Uani 1 1 d . . . . .
C56 C 0.5444(3) 0.5829(5) 0.1205(3) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.5548 0.5304 0.1268 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5688(3) 0.6330(6) 0.1021(3) 0.069(3) Uani 1 1 d . . . . .
H57 H 0.5958 0.6139 0.0968 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5563(3) 0.7070(5) 0.0913(3) 0.0510(18) Uani 1 1 d . . . . .
C59 C 0.5242(4) 0.7364(7) 0.1095(4) 0.053(3) Uani 0.676(14) 1 d . U P D 1
H59 H 0.5194 0.7918 0.1094 0.064 Uiso 0.676(14) 1 calc R U P D 1
C60 C 0.4987(4) 0.6876(6) 0.1279(4) 0.049(3) Uani 0.676(14) 1 d . U P D 1
H60 H 0.4760 0.7095 0.1392 0.059 Uiso 0.676(14) 1 calc R U P D 1
C59A C 0.5048(8) 0.7113(16) 0.0776(10) 0.058(6) Uani 0.324(14) 1 d . U P D 2
H59A H 0.4901 0.7491 0.0576 0.070 Uiso 0.324(14) 1 calc R U P D 2
C60A C 0.4799(7) 0.6580(14) 0.0952(8) 0.046(6) Uani 0.324(14) 1 d . U P D 2
H60A H 0.4482 0.6550 0.0859 0.055 Uiso 0.324(14) 1 calc R U P D 2
C61 C 0.5850(3) 0.7616(5) 0.0732(3) 0.066(2) Uani 1 1 d D . . . .
C62 C 0.5956(9) 0.7319(13) 0.0346(6) 0.084(3) Uani 0.553(12) 1 d D . P E 1
H62A H 0.6092 0.6793 0.0398 0.126 Uiso 0.553(12) 1 calc R U P E 1
H62B H 0.6166 0.7680 0.0264 0.126 Uiso 0.553(12) 1 calc R U P E 1
H62C H 0.5679 0.7286 0.0121 0.126 Uiso 0.553(12) 1 calc R U P E 1
C63 C 0.6326(6) 0.7635(13) 0.1093(5) 0.084(3) Uani 0.553(12) 1 d D . P E 1
H63A H 0.6465 0.7111 0.1117 0.126 Uiso 0.553(12) 1 calc R U P E 1
H63B H 0.6270 0.7782 0.1361 0.126 Uiso 0.553(12) 1 calc R U P E 1
H63C H 0.6528 0.8022 0.1017 0.126 Uiso 0.553(12) 1 calc R U P E 1
C64 C 0.5734(7) 0.8484(8) 0.0730(6) 0.084(3) Uani 0.553(12) 1 d D . P E 1
H64A H 0.5966 0.8794 0.0649 0.126 Uiso 0.553(12) 1 calc R U P E 1
H64B H 0.5716 0.8642 0.1009 0.126 Uiso 0.553(12) 1 calc R U P E 1
H64C H 0.5444 0.8577 0.0530 0.126 Uiso 0.553(12) 1 calc R U P E 1
C62A C 0.6055(11) 0.7140(15) 0.0423(8) 0.084(3) Uani 0.447(12) 1 d D . P E 2
H62D H 0.6205 0.7503 0.0272 0.126 Uiso 0.447(12) 1 calc R U P E 2
H62E H 0.5816 0.6857 0.0224 0.126 Uiso 0.447(12) 1 calc R U P E 2
H62F H 0.6274 0.6760 0.0580 0.126 Uiso 0.447(12) 1 calc R U P E 2
C63A C 0.6151(8) 0.8111(15) 0.1033(6) 0.084(3) Uani 0.447(12) 1 d D . P E 2
H63D H 0.5978 0.8510 0.1138 0.126 Uiso 0.447(12) 1 calc R U P E 2
H63E H 0.6362 0.8373 0.0899 0.126 Uiso 0.447(12) 1 calc R U P E 2
H63F H 0.6318 0.7786 0.1265 0.126 Uiso 0.447(12) 1 calc R U P E 2
C64A C 0.5516(6) 0.8181(12) 0.0408(7) 0.084(3) Uani 0.447(12) 1 d D . P E 2
H64D H 0.5312 0.8443 0.0548 0.126 Uiso 0.447(12) 1 calc R U P E 2
H64E H 0.5342 0.7865 0.0174 0.126 Uiso 0.447(12) 1 calc R U P E 2
H64F H 0.5690 0.8579 0.0302 0.126 Uiso 0.447(12) 1 calc R U P E 2
C65 C 0.2152(13) 0.729(2) 0.0904(11) 0.106(12) Uani 0.46(3) 1 d D U P F 1
H65A H 0.2329 0.7084 0.0721 0.159 Uiso 0.46(3) 1 calc R U P F 1
H65B H 0.2284 0.7791 0.1028 0.159 Uiso 0.46(3) 1 calc R U P F 1
H65C H 0.1844 0.7386 0.0742 0.159 Uiso 0.46(3) 1 calc R U P F 1
C66 C 0.2153(9) 0.6696(18) 0.1251(11) 0.079(9) Uani 0.46(3) 1 d D U P F 1
H66A H 0.2120 0.6994 0.1498 0.095 Uiso 0.46(3) 1 calc R U P F 1
H66B H 0.1882 0.6362 0.1158 0.095 Uiso 0.46(3) 1 calc R U P F 1
C65A C 0.2124(8) 0.7385(14) 0.1194(13) 0.124(12) Uani 0.54(3) 1 d D U P F 2
H65D H 0.1923 0.7706 0.0979 0.186 Uiso 0.54(3) 1 calc R U P F 2
H65E H 0.2411 0.7659 0.1294 0.186 Uiso 0.54(3) 1 calc R U P F 2
H65F H 0.1987 0.7303 0.1427 0.186 Uiso 0.54(3) 1 calc R U P F 2
C66A C 0.2203(8) 0.6575(12) 0.1006(11) 0.094(9) Uani 0.54(3) 1 d D U P F 2
H66C H 0.1921 0.6271 0.0911 0.113 Uiso 0.54(3) 1 calc R U P F 2
H66D H 0.2347 0.6633 0.0773 0.113 Uiso 0.54(3) 1 calc R U P F 2
C67 C 0.3613(4) 0.2832(8) 0.3038(3) 0.053(3) Uani 0.80(3) 1 d D U P G 1
H67A H 0.3530 0.2266 0.3030 0.064 Uiso 0.80(3) 1 calc R U P G 1
H67B H 0.3514 0.3082 0.3269 0.064 Uiso 0.80(3) 1 calc R U P G 1
C68 C 0.4123(5) 0.2902(9) 0.3124(5) 0.077(5) Uani 0.80(3) 1 d D U P G 1
H68A H 0.4227 0.2602 0.2914 0.115 Uiso 0.80(3) 1 calc R U P G 1
H68B H 0.4263 0.2691 0.3402 0.115 Uiso 0.80(3) 1 calc R U P G 1
H68C H 0.4206 0.3458 0.3112 0.115 Uiso 0.80(3) 1 calc R U P G 1
C67A C 0.3439(19) 0.319(4) 0.3094(13) 0.065(13) Uani 0.20(3) 1 d D U P G 2
H67C H 0.3292 0.2717 0.3176 0.079 Uiso 0.20(3) 1 calc R U P G 2
H67D H 0.3304 0.3666 0.3183 0.079 Uiso 0.20(3) 1 calc R U P G 2
C68A C 0.3946(19) 0.317(5) 0.330(2) 0.101(17) Uani 0.20(3) 1 d D U P G 2
H68D H 0.4075 0.2691 0.3206 0.152 Uiso 0.20(3) 1 calc R U P G 2
H68E H 0.3998 0.3160 0.3601 0.152 Uiso 0.20(3) 1 calc R U P G 2
H68F H 0.4087 0.3635 0.3212 0.152 Uiso 0.20(3) 1 calc R U P G 2
C69 C 0.2343(3) 0.2441(6) 0.0583(4) 0.068(3) Uani 0.822(16) 1 d D U P H 1
H69A H 0.2387 0.2110 0.0354 0.103 Uiso 0.822(16) 1 calc R U P H 1
H69B H 0.2108 0.2831 0.0473 0.103 Uiso 0.822(16) 1 calc R U P H 1
H69C H 0.2252 0.2109 0.0790 0.103 Uiso 0.822(16) 1 calc R U P H 1
C70 C 0.2766(3) 0.2852(7) 0.0783(3) 0.055(3) Uani 0.822(16) 1 d D U P H 1
H70A H 0.3001 0.2449 0.0884 0.065 Uiso 0.822(16) 1 calc R U P H 1
H70B H 0.2857 0.3169 0.0568 0.065 Uiso 0.822(16) 1 calc R U P H 1
C69A C 0.225(3) 0.254(6) 0.120(3) 0.15(3) Uani 0.178(16) 1 d D U P H 2
H69D H 0.2094 0.2027 0.1133 0.225 Uiso 0.178(16) 1 calc R U P H 2
H69E H 0.2033 0.2966 0.1108 0.225 Uiso 0.178(16) 1 calc R U P H 2
H69F H 0.2386 0.2574 0.1496 0.225 Uiso 0.178(16) 1 calc R U P H 2
C70A C 0.2613(17) 0.260(2) 0.0959(19) 0.062(12) Uani 0.178(16) 1 d D U P H 2
H70C H 0.2850 0.2191 0.1046 0.074 Uiso 0.178(16) 1 calc R U P H 2
H70D H 0.2491 0.2588 0.0653 0.074 Uiso 0.178(16) 1 calc R U P H 2
C71 C 0.4492(6) 0.6932(11) 0.2546(6) 0.078(6) Uani 0.570(18) 1 d D U P I 1
H71A H 0.4492 0.6711 0.2272 0.117 Uiso 0.570(18) 1 calc R U P I 1
H71B H 0.4750 0.6728 0.2757 0.117 Uiso 0.570(18) 1 calc R U P I 1
H71C H 0.4511 0.7509 0.2535 0.117 Uiso 0.570(18) 1 calc R U P I 1
C72 C 0.4069(5) 0.6702(10) 0.2657(5) 0.062(4) Uani 0.570(18) 1 d D U P I 1
H72A H 0.4117 0.6698 0.2964 0.074 Uiso 0.570(18) 1 calc R U P I 1
H72B H 0.3828 0.7084 0.2537 0.074 Uiso 0.570(18) 1 calc R U P I 1
C71A C 0.4226(8) 0.7248(12) 0.2791(7) 0.069(7) Uani 0.430(18) 1 d D U P I 2
H71D H 0.4074 0.7112 0.3007 0.103 Uiso 0.430(18) 1 calc R U P I 2
H71E H 0.4045 0.7630 0.2598 0.103 Uiso 0.430(18) 1 calc R U P I 2
H71F H 0.4520 0.7479 0.2920 0.103 Uiso 0.430(18) 1 calc R U P I 2
C72A C 0.4287(6) 0.6512(9) 0.2555(5) 0.039(4) Uani 0.430(18) 1 d D U P I 2
H72C H 0.4321 0.6674 0.2277 0.047 Uiso 0.430(18) 1 calc R U P I 2
H72D H 0.4572 0.6259 0.2705 0.047 Uiso 0.430(18) 1 calc R U P I 2


_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 Ni3 3.0804(11) . ?
Ni1 Ni4 3.0965(10) . ?
Ni1 Ni2 3.1803(12) . ?
Ni2 Ni3 3.0832(11) . ?
Ni2 Ni4 3.1104(11) . ?
Ni3 Ni4 3.1818(11) . ?
Ni1 N1 2.037(5) . ?
Ni1 O3 2.049(3) . ?
Ni1 O1 2.063(4) . ?
Ni1 O5 2.091(5) . ?
Ni1 O2 2.107(4) . ?
Ni1 Cl1 2.3492(15) . ?
Ni2 O2 2.053(4) . ?
Ni2 N2 2.054(5) . ?
Ni2 O4 2.057(4) . ?
Ni2 O6 2.110(5) . ?
Ni2 O1 2.116(5) . ?
Ni2 Cl2 2.3623(18) . ?
Ni3 O2 2.039(3) . ?
Ni3 N3 2.043(4) . ?
Ni3 O3 2.054(4) . ?
Ni3 O4 2.087(4) . ?
Ni3 O7 2.089(4) . ?
Ni3 Cl3 2.3729(17) . ?
Ni4 N4 2.056(5) . ?
Ni4 O1 2.058(4) . ?
Ni4 O4 2.066(4) . ?
Ni4 O3 2.099(4) . ?
Ni4 O8 2.107(5) . ?
Ni4 Cl4 2.3588(18) . ?
O1 C1 1.401(8) . ?
O2 C17 1.403(6) . ?
O3 C33 1.401(6) . ?
O4 C49 1.399(7) . ?
O5 C66 1.34(2) . ?
O5 C66A 1.47(3) . ?
O5 H1O5 0.833(4) . ?
O6 C67A 1.44(5) . ?
O6 C67 1.443(12) . ?
O6 H1O6 0.839(5) . ?
O7 C70 1.380(10) . ?
O7 C70A 1.39(4) . ?
O7 H1O7 0.841(4) . ?
O8 C72A 1.398(16) . ?
O8 C72 1.404(16) . ?
O8 H1O8 0.853(6) . ?
N1 C6 1.349(7) . ?
N1 C2 1.353(8) . ?
N2 C18 1.338(7) . ?
N2 C22 1.343(7) . ?
N3 C34 1.349(7) . ?
N3 C38 1.349(7) . ?
N4 C50 1.337(8) . ?
N4 C54 1.345(7) . ?
C1 C2 1.508(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(8) . ?
C3 C4 1.363(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 C7 1.478(9) . ?
C6 H6 0.9500 . ?
C7 C12 1.385(10) . ?
C7 C8 1.395(10) . ?
C8 C9 1.395(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(12) . ?
C10 C13 1.522(11) . ?
C11 C12 1.396(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.513(15) . ?
C13 C15A 1.524(15) . ?
C13 C14A 1.533(15) . ?
C13 C15 1.536(16) . ?
C13 C14 1.547(16) . ?
C13 C16A 1.556(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.510(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.392(7) . ?
C19 C20 1.376(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(8) . ?
C21 C23 1.481(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 C28 1.383(9) . ?
C24 C25 1.396(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(10) . ?
C26 C29 1.536(9) . ?
C27 C28 1.388(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30A 1.490(11) . ?
C29 C32A 1.513(12) . ?
C29 C31 1.524(18) . ?
C29 C31A 1.527(12) . ?
C29 C30 1.542(18) . ?
C29 C32 1.560(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 C34 1.500(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.386(7) . ?
C35 C36 1.365(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(8) . ?
C37 C39 1.473(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.374(10) . ?
C39 C40 1.379(9) . ?
C40 C41 1.388(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(12) . ?
C42 C45 1.528(10) . ?
C43 C44 1.403(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C47 1.488(14) . ?
C45 C48 1.499(14) . ?
C45 C46A 1.513(17) . ?
C45 C47A 1.516(17) . ?
C45 C48A 1.556(18) . ?
C45 C46 1.565(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 C50 1.514(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.378(9) . ?
C51 C52 1.371(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(8) . ?
C53 C55 1.489(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.346(9) . ?
C55 C60 1.406(12) . ?
C55 C60A 1.51(2) . ?
C56 C57 1.377(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.335(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(13) . ?
C58 C61 1.508(9) . ?
C58 C59A 1.54(2) . ?
C59 C60 1.386(13) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C59A C60A 1.40(3) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61 C63A 1.446(15) . ?
C61 C62 1.486(15) . ?
C61 C64 1.512(14) . ?
C61 C62A 1.557(16) . ?
C61 C64A 1.602(16) . ?
C61 C63 1.642(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65 C66 1.529(18) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C65A C66A 1.552(19) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67 C68 1.531(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67A C68A 1.54(2) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69 C70 1.479(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C69A C70A 1.53(2) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C71 C72 1.495(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C71A C72A 1.509(16) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?

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 O3 162.28(18) . . ?
N1 Ni1 O1 79.81(18) . . ?
O3 Ni1 O1 82.70(15) . . ?
N1 Ni1 O5 89.2(2) . . ?
O3 Ni1 O5 88.28(17) . . ?
O1 Ni1 O5 90.95(19) . . ?
N1 Ni1 O2 98.08(18) . . ?
O3 Ni1 O2 81.71(14) . . ?
O1 Ni1 O2 80.36(17) . . ?
O5 Ni1 O2 167.47(16) . . ?
N1 Ni1 Cl1 97.46(15) . . ?
O3 Ni1 Cl1 100.19(11) . . ?
O1 Ni1 Cl1 175.18(12) . . ?
O5 Ni1 Cl1 92.98(14) . . ?
O2 Ni1 Cl1 96.18(11) . . ?
O2 Ni2 N2 79.61(16) . . ?
O2 Ni2 O4 82.38(15) . . ?
N2 Ni2 O4 161.20(18) . . ?
O2 Ni2 O6 91.99(17) . . ?
N2 Ni2 O6 86.4(2) . . ?
O4 Ni2 O6 88.93(18) . . ?
O2 Ni2 O1 80.38(16) . . ?
N2 Ni2 O1 100.7(2) . . ?
O4 Ni2 O1 81.40(16) . . ?
O6 Ni2 O1 168.36(17) . . ?
O2 Ni2 Cl2 175.01(14) . . ?
N2 Ni2 Cl2 98.20(14) . . ?
O4 Ni2 Cl2 100.17(13) . . ?
O6 Ni2 Cl2 92.35(14) . . ?
O1 Ni2 Cl2 95.70(12) . . ?
O2 Ni3 N3 162.18(17) . . ?
O2 Ni3 O3 83.26(15) . . ?
N3 Ni3 O3 79.91(16) . . ?
O2 Ni3 O4 81.99(15) . . ?
N3 Ni3 O4 100.71(17) . . ?
O3 Ni3 O4 80.06(16) . . ?
O2 Ni3 O7 86.21(16) . . ?
N3 Ni3 O7 88.95(18) . . ?
O3 Ni3 O7 93.33(16) . . ?
O4 Ni3 O7 167.06(17) . . ?
O2 Ni3 Cl3 100.33(12) . . ?
N3 Ni3 Cl3 96.95(14) . . ?
O3 Ni3 Cl3 173.99(11) . . ?
O4 Ni3 Cl3 95.60(13) . . ?
O7 Ni3 Cl3 91.72(13) . . ?
N4 Ni4 O1 162.1(2) . . ?
N4 Ni4 O4 80.34(17) . . ?
O1 Ni4 O4 82.59(17) . . ?
N4 Ni4 O3 100.28(17) . . ?
O1 Ni4 O3 81.63(14) . . ?
O4 Ni4 O3 79.53(16) . . ?
N4 Ni4 O8 86.7(2) . . ?
O1 Ni4 O8 88.56(18) . . ?
O4 Ni4 O8 91.3(2) . . ?
O3 Ni4 O8 167.33(17) . . ?
N4 Ni4 Cl4 96.83(14) . . ?
O1 Ni4 Cl4 100.62(14) . . ?
O4 Ni4 Cl4 174.40(13) . . ?
O3 Ni4 Cl4 96.32(12) . . ?
O8 Ni4 Cl4 93.34(18) . . ?
C1 O1 Ni4 130.3(4) . . ?
C1 O1 Ni1 108.9(4) . . ?
Ni4 O1 Ni1 97.41(16) . . ?
C1 O1 Ni2 119.0(4) . . ?
Ni4 O1 Ni2 96.35(18) . . ?
Ni1 O1 Ni2 99.11(17) . . ?
C17 O2 Ni3 127.3(3) . . ?
C17 O2 Ni2 109.8(3) . . ?
Ni3 O2 Ni2 97.80(16) . . ?
C17 O2 Ni1 121.0(3) . . ?
Ni3 O2 Ni1 95.98(15) . . ?
Ni2 O2 Ni1 99.73(16) . . ?
C33 O3 Ni1 128.5(3) . . ?
C33 O3 Ni3 109.9(3) . . ?
Ni1 O3 Ni3 97.29(15) . . ?
C33 O3 Ni4 119.4(3) . . ?
Ni1 O3 Ni4 96.56(15) . . ?
Ni3 O3 Ni4 100.01(17) . . ?
C49 O4 Ni2 129.8(4) . . ?
C49 O4 Ni4 109.5(4) . . ?
Ni2 O4 Ni4 97.94(19) . . ?
C49 O4 Ni3 118.3(4) . . ?
Ni2 O4 Ni3 96.12(15) . . ?
Ni4 O4 Ni3 100.01(16) . . ?
C66 O5 Ni1 131.8(11) . . ?
C66A O5 Ni1 133.1(9) . . ?
C66 O5 H1O5 110.1(14) . . ?
C66A O5 H1O5 103.3(12) . . ?
Ni1 O5 H1O5 116.6(4) . . ?
C67A O6 Ni2 105(3) . . ?
C67 O6 Ni2 134.9(6) . . ?
C67A O6 H1O6 141(3) . . ?
C67 O6 H1O6 109.3(8) . . ?
Ni2 O6 H1O6 113.2(4) . . ?
C70 O7 Ni3 131.2(5) . . ?
C70A O7 Ni3 135(2) . . ?
C70 O7 H1O7 109.7(6) . . ?
C70A O7 H1O7 110(2) . . ?
Ni3 O7 H1O7 111.4(4) . . ?
C72A O8 Ni4 125.6(7) . . ?
C72 O8 Ni4 133.9(8) . . ?
C72A O8 H1O8 109.7(8) . . ?
C72 O8 H1O8 104.3(8) . . ?
Ni4 O8 H1O8 119.6(4) . . ?
C6 N1 C2 119.2(5) . . ?
C6 N1 Ni1 127.2(4) . . ?
C2 N1 Ni1 113.5(4) . . ?
C18 N2 C22 119.3(5) . . ?
C18 N2 Ni2 112.2(4) . . ?
C22 N2 Ni2 128.0(4) . . ?
C34 N3 C38 119.5(5) . . ?
C34 N3 Ni3 113.0(3) . . ?
C38 N3 Ni3 127.5(4) . . ?
C50 N4 C54 119.3(5) . . ?
C50 N4 Ni4 112.6(4) . . ?
C54 N4 Ni4 127.8(4) . . ?
O1 C1 C2 110.8(5) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 120.3(6) . . ?
N1 C2 C1 114.9(5) . . ?
C3 C2 C1 124.7(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C7 124.1(6) . . ?
C6 C5 C7 118.7(6) . . ?
N1 C6 C5 122.5(6) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C12 C7 C8 117.8(7) . . ?
C12 C7 C5 121.6(6) . . ?
C8 C7 C5 120.5(7) . . ?
C7 C8 C9 120.6(9) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 122.4(8) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 116.7(7) . . ?
C9 C10 C13 123.4(8) . . ?
C11 C10 C13 119.9(9) . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C7 C12 C11 121.0(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C16 C13 C10 120.2(14) . . ?
C10 C13 C15A 113.4(10) . . ?
C10 C13 C14A 112.0(11) . . ?
C15A C13 C14A 109.1(13) . . ?
C16 C13 C15 109.6(15) . . ?
C10 C13 C15 101.6(11) . . ?
C16 C13 C14 108.7(12) . . ?
C10 C13 C14 107.3(12) . . ?
C15 C13 C14 108.9(15) . . ?
C10 C13 C16A 106.9(11) . . ?
C15A C13 C16A 107.2(13) . . ?
C14A C13 C16A 107.9(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O2 C17 C18 110.8(4) . . ?
O2 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C19 120.5(5) . . ?
N2 C18 C17 116.5(5) . . ?
C19 C18 C17 123.0(5) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 116.6(5) . . ?
C20 C21 C23 123.0(5) . . ?
C22 C21 C23 120.4(5) . . ?
N2 C22 C21 123.5(5) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C28 118.3(6) . . ?
C24 C23 C21 120.7(6) . . ?
C28 C23 C21 121.0(5) . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 122.3(6) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 116.9(6) . . ?
C25 C26 C29 121.9(6) . . ?
C27 C26 C29 121.1(6) . . ?
C26 C27 C28 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 120.8(6) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30A C29 C32A 109.4(8) . . ?
C30A C29 C31A 109.8(8) . . ?
C32A C29 C31A 108.1(8) . . ?
C30A C29 C26 112.9(6) . . ?
C32A C29 C26 108.2(7) . . ?
C31 C29 C26 120.2(17) . . ?
C31A C29 C26 108.3(6) . . ?
C31 C29 C30 108(2) . . ?
C26 C29 C30 108.0(17) . . ?
C31 C29 C32 106(2) . . ?
C26 C29 C32 110.7(17) . . ?
C30 C29 C32 102(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O3 C33 C34 110.8(4) . . ?
O3 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N3 C34 C35 120.4(5) . . ?
N3 C34 C33 115.9(5) . . ?
C35 C34 C33 123.6(5) . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 117.1(5) . . ?
C38 C37 C39 120.4(5) . . ?
C36 C37 C39 122.5(5) . . ?
N3 C38 C37 122.7(5) . . ?
N3 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C44 C39 C40 116.9(6) . . ?
C44 C39 C37 121.3(6) . . ?
C40 C39 C37 121.7(6) . . ?
C39 C40 C41 122.2(7) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 121.1(7) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 116.7(7) . . ?
C43 C42 C45 120.9(8) . . ?
C41 C42 C45 122.4(8) . . ?
C42 C43 C44 122.2(8) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C43 120.8(7) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C47 C45 C48 118.5(13) . . ?
C46A C45 C47A 108(2) . . ?
C47 C45 C42 110.6(8) . . ?
C48 C45 C42 109.3(9) . . ?
C46A C45 C42 110.1(13) . . ?
C47A C45 C42 111.0(14) . . ?
C46A C45 C48A 105.1(19) . . ?
C47A C45 C48A 112(2) . . ?
C42 C45 C48A 111.2(13) . . ?
C47 C45 C46 103.2(12) . . ?
C48 C45 C46 103.7(12) . . ?
C42 C45 C46 110.9(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
O4 C49 C50 111.3(5) . . ?
O4 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
O4 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N4 C50 C51 121.2(6) . . ?
N4 C50 C49 116.5(5) . . ?
C51 C50 C49 122.4(6) . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.5(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 117.5(6) . . ?
C54 C53 C55 120.9(6) . . ?
C52 C53 C55 121.6(5) . . ?
N4 C54 C53 122.6(6) . . ?
N4 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C56 C55 C60 114.7(7) . . ?
C56 C55 C53 121.8(6) . . ?
C60 C55 C53 121.0(6) . . ?
C56 C55 C60A 109.0(9) . . ?
C53 C55 C60A 119.6(8) . . ?
C55 C56 C57 122.3(8) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 123.0(7) . . ?
C58 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C57 C58 C59 114.4(7) . . ?
C57 C58 C61 121.6(7) . . ?
C59 C58 C61 121.0(8) . . ?
C57 C58 C59A 109.2(11) . . ?
C61 C58 C59A 121.4(11) . . ?
C58 C59 C60 122.0(10) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C55 120.1(9) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C60A C59A C58 119(2) . . ?
C60A C59A H59A 120.7 . . ?
C58 C59A H59A 120.7 . . ?
C59A C60A C55 116.5(18) . . ?
C59A C60A H60A 121.7 . . ?
C55 C60A H60A 121.7 . . ?
C63A C61 C58 114.8(10) . . ?
C62 C61 C58 114.5(11) . . ?
C62 C61 C64 115.5(12) . . ?
C58 C61 C64 115.8(8) . . ?
C63A C61 C62A 117.2(15) . . ?
C58 C61 C62A 108.8(13) . . ?
C63A C61 C64A 107.9(14) . . ?
C58 C61 C64A 106.9(9) . . ?
C62A C61 C64A 99.7(14) . . ?
C62 C61 C63 106.4(13) . . ?
C58 C61 C63 103.1(8) . . ?
C64 C61 C63 98.7(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O5 C66 C65 118(2) . . ?
O5 C66 H66A 107.7 . . ?
C65 C66 H66A 107.7 . . ?
O5 C66 H66B 107.7 . . ?
C65 C66 H66B 107.7 . . ?
H66A C66 H66B 107.1 . . ?
C66A C65A H65D 109.5 . . ?
C66A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C66A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O5 C66A C65A 100(2) . . ?
O5 C66A H66C 111.9 . . ?
C65A C66A H66C 111.9 . . ?
O5 C66A H66D 111.9 . . ?
C65A C66A H66D 111.9 . . ?
H66C C66A H66D 109.6 . . ?
O6 C67 C68 112.7(8) . . ?
O6 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
O6 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C67A C68A 107(4) . . ?
O6 C67A H67C 110.3 . . ?
C68A C67A H67C 110.3 . . ?
O6 C67A H67D 110.3 . . ?
C68A C67A H67D 110.3 . . ?
H67C C67A H67D 108.5 . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O7 C70 C69 115.9(9) . . ?
O7 C70 H70A 108.3 . . ?
C69 C70 H70A 108.3 . . ?
O7 C70 H70B 108.3 . . ?
C69 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C70A C69A H69D 109.5 . . ?
C70A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C70A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
O7 C70A C69A 94(5) . . ?
O7 C70A H70C 112.9 . . ?
C69A C70A H70C 112.9 . . ?
O7 C70A H70D 112.9 . . ?
C69A C70A H70D 112.9 . . ?
H70C C70A H70D 110.3 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O8 C72 C71 108.0(14) . . ?
O8 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
O8 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C72A C71A H71D 109.5 . . ?
C72A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C72A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
O8 C72A C71A 117.0(16) . . ?
O8 C72A H72C 108.1 . . ?
C71A C72A H72C 108.1 . . ?
O8 C72A H72D 108.1 . . ?
C71A C72A H72D 108.1 . . ?
H72C C72A H72D 107.3 . . ?

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
O5 H1O5 Cl4 0.833(4) 2.2510(16) 3.047(5) 160.2(3) .
O6 H1O6 Cl3 0.839(5) 2.2432(17) 3.046(5) 160.4(3) .
O7 H1O7 Cl1 0.841(4) 2.2059(14) 3.017(4) 162.0(3) .
O8 H1O8 Cl2 0.853(6) 2.3204(18) 3.042(5) 142.5(4) .

_refine_diff_density_max         3.707
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_Cpd2
_database_code_depnum_ccdc_archive 'CCDC 1536068'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_publcif_datablock.id            {281f0051-d553-4f4f-83a4-528a392fb097}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C73 H90 N4 Ni4 O14, 2(C H4 O), 2(H2 O) [+ solvent]'
_chemical_formula_sum            'C150 H204 N8 Ni8 O36'
_chemical_formula_weight         3164.88

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3023(11)
_cell_length_b                   16.2603(14)
_cell_length_c                   22.3585(18)
_cell_angle_alpha                102.451(2)
_cell_angle_beta                 100.521(2)
_cell_angle_gamma                109.527(2)
_cell_volume                     3955.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.16

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.005
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            193877
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19637
_reflns_number_gt                14822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0328P)²+3.2951P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19637
_refine_ls_number_parameters     956
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.06467(2) 0.95356(2) 0.25905(2) 0.01710(6) Uani 1 1 d . . . . .
Ni2 Ni 0.19074(2) 0.82937(2) 0.25031(2) 0.01713(6) Uani 1 1 d . . . . .
Ni3 Ni 0.23394(2) 0.95845(2) 0.16584(2) 0.01739(6) Uani 1 1 d . . . . .
Ni4 Ni 0.34748(2) 1.04525(2) 0.30331(2) 0.01729(6) Uani 1 1 d . . . . .
O1 O 0.20930(12) 0.94526(9) 0.31850(6) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.09191(12) 0.86867(9) 0.18730(6) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.33238(12) 0.92823(9) 0.23655(6) 0.0178(3) Uani 1 1 d . . . . .
O1W O 0.12024(15) 0.97323(13) 0.09613(8) 0.0347(4) Uani 1 1 d D . . . .
H1W1 H 0.0622(19) 0.9802(18) 0.1052(13) 0.042 Uiso 1 1 d D U . . .
H2W1 H 0.122(2) 0.9767(18) 0.0583(9) 0.042 Uiso 1 1 d D U . . .
O2W O 0.69388(17) 0.80196(14) 0.20477(9) 0.0487(5) Uani 1 1 d D . . . .
H1W2 H 0.686(3) 0.827(2) 0.2432(10) 0.058 Uiso 1 1 d D U . . .
H2W2 H 0.7699(16) 0.821(2) 0.2153(14) 0.058 Uiso 1 1 d D U . . .
O3W O 0.8463(2) 0.04152(16) 0.01950(9) 0.0541(6) Uani 1 1 d D . . . .
H1W3 H 0.7524(16) 0.0022(19) 0.0026(14) 0.065 Uiso 1 1 d D U . . .
H2W3 H 0.875(2) 0.029(2) 0.0515(11) 0.065 Uiso 1 1 d D U . . .
O4 O 0.20363(12) 1.04349(9) 0.23672(6) 0.0175(3) Uani 1 1 d . . . . .
O5 O -0.06074(16) 1.00841(14) 0.12704(8) 0.0425(5) Uani 1 1 d . . . . .
O6 O -0.08052(13) 0.97194(11) 0.21561(7) 0.0298(4) Uani 1 1 d . . . . .
O7 O -0.05428(13) 0.84295(10) 0.27685(7) 0.0247(3) Uani 1 1 d . . . . .
O8 O 0.04907(13) 0.75184(10) 0.27600(7) 0.0243(3) Uani 1 1 d . . . . .
O9 O 0.47303(13) 1.06421(10) 0.38328(7) 0.0257(3) Uani 1 1 d . . . . .
O10 O 0.50690(13) 0.93580(11) 0.37314(8) 0.0323(4) Uani 1 1 d . . . . .
O11 O 0.47424(13) 1.12577(10) 0.26969(7) 0.0256(3) Uani 1 1 d . . . . .
O12 O 0.38508(13) 1.06355(10) 0.16442(7) 0.0248(3) Uani 1 1 d . . . . .
O13 O 0.31141(13) 0.79645(10) 0.30596(7) 0.0229(3) Uani 1 1 d D . . . .
H1O3 H 0.3712(17) 0.8421(13) 0.3257(10) 0.027 Uiso 1 1 d D U . . .
O14 O 0.5801(2) 0.64588(17) 0.10112(11) 0.0663(6) Uani 1 1 d D . . . .
H1O4 H 0.627(3) 0.6951(18) 0.1331(13) 0.080 Uiso 1 1 d D U . . .
O15 O 0.6575(2) 0.87341(18) 0.31979(11) 0.0723(7) Uani 1 1 d D . . . .
H1O5 H 0.613(3) 0.894(2) 0.3400(16) 0.087 Uiso 1 1 d D U . . .
N1 N 0.06904(15) 1.03143(11) 0.34675(8) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.13691(15) 0.71930(11) 0.16829(7) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.28700(14) 0.86731(11) 0.11103(7) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.32076(15) 1.15997(11) 0.34983(8) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.19380(18) 0.95202(14) 0.37992(9) 0.0204(4) Uani 1 1 d . . . . .
H1A H 0.2733 0.9772 0.4116 0.025 Uiso 1 1 calc R U . . .
H1B H 0.1485 0.8903 0.3823 0.025 Uiso 1 1 calc R U . . .
C2 C 0.12675(18) 1.01295(13) 0.39591(9) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.12475(19) 1.04841(14) 0.45774(10) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.1640 1.0333 0.4919 0.028 Uiso 1 1 calc R U . . .
C4 C 0.06504(19) 1.10603(15) 0.46910(10) 0.0252(5) Uani 1 1 d . . . . .
H4 H 0.0633 1.1308 0.5113 0.030 Uiso 1 1 calc R U . . .
C5 C 0.00756(18) 1.12787(14) 0.41899(10) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.01196(18) 1.08781(14) 0.35844(10) 0.0217(4) Uani 1 1 d . . . . .
H6 H -0.0277 1.1011 0.3234 0.026 Uiso 1 1 calc R U . . .
C7 C -0.05753(19) 1.18960(15) 0.42865(10) 0.0248(4) Uani 1 1 d . . . . .
C8 C -0.0182(2) 1.26256(16) 0.48384(11) 0.0322(5) Uani 1 1 d . . . . .
H8 H 0.0531 1.2745 0.5152 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0816(2) 1.31818(16) 0.49383(12) 0.0340(5) Uani 1 1 d . . . . .
H9 H -0.0526 1.3674 0.5321 0.041 Uiso 1 1 calc R U . . .
C10 C -0.18643(19) 1.30392(15) 0.44942(11) 0.0265(5) Uani 1 1 d . . . . .
C11 C -0.2251(2) 1.23130(16) 0.39395(11) 0.0285(5) Uani 1 1 d . . . . .
H11 H -0.2960 1.2198 0.3624 0.034 Uiso 1 1 calc R U . . .
C12 C -0.1619(2) 1.17531(16) 0.38380(10) 0.0281(5) Uani 1 1 d . . . . .
H12 H -0.1905 1.1263 0.3454 0.034 Uiso 1 1 calc R U . . .
C13 C -0.2566(2) 1.36446(16) 0.46365(11) 0.0305(5) Uani 1 1 d . . . . .
C14 C -0.1740(2) 1.46542(17) 0.47953(14) 0.0438(6) Uani 1 1 d . . . . .
H14A H -0.1084 1.4822 0.5179 0.066 Uiso 1 1 calc R U . . .
H14B H -0.2201 1.5036 0.4870 0.066 Uiso 1 1 calc R U . . .
H14C H -0.1407 1.4749 0.4438 0.066 Uiso 1 1 calc R U . . .
C15 C -0.3032(3) 1.3489(2) 0.52109(13) 0.0451(7) Uani 1 1 d . . . . .
H15A H -0.2352 1.3645 0.5580 0.068 Uiso 1 1 calc R U . . .
H15B H -0.3565 1.2846 0.5110 0.068 Uiso 1 1 calc R U . . .
H15C H -0.3476 1.3877 0.5310 0.068 Uiso 1 1 calc R U . . .
C16 C -0.3631(2) 1.34226(18) 0.40709(13) 0.0386(6) Uani 1 1 d . . . . .
H16A H -0.4086 1.3794 0.4189 0.058 Uiso 1 1 calc R U . . .
H16B H -0.4151 1.2773 0.3951 0.058 Uiso 1 1 calc R U . . .
H16C H -0.3338 1.3558 0.3710 0.058 Uiso 1 1 calc R U . . .
C17 C -0.00010(18) 0.79241(14) 0.14080(10) 0.0228(4) Uani 1 1 d . . . . .
H17A H -0.0166 0.8075 0.1004 0.027 Uiso 1 1 calc R U . . .
H17B H -0.0744 0.7773 0.1548 0.027 Uiso 1 1 calc R U . . .
C18 C 0.03391(18) 0.71067(14) 0.12959(9) 0.0197(4) Uani 1 1 d . . . . .
C19 C -0.03828(18) 0.62999(14) 0.08154(9) 0.0220(4) Uani 1 1 d . . . . .
H19 H -0.1120 0.6245 0.0554 0.026 Uiso 1 1 calc R U . . .
C20 C -0.00161(18) 0.55797(14) 0.07228(9) 0.0224(4) Uani 1 1 d . . . . .
H20 H -0.0521 0.5013 0.0412 0.027 Uiso 1 1 calc R U . . .
C21 C 0.10997(18) 0.56860(14) 0.10876(9) 0.0200(4) Uani 1 1 d . . . . .
C22 C 0.17476(18) 0.65045(13) 0.15706(9) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.2495 0.6581 0.1834 0.024 Uiso 1 1 calc R U . . .
C23 C 0.15757(18) 0.49599(14) 0.09611(9) 0.0202(4) Uani 1 1 d . . . . .
C24 C 0.27261(19) 0.51525(14) 0.08936(9) 0.0227(4) Uani 1 1 d . . . . .
H24 H 0.3219 0.5761 0.0927 0.027 Uiso 1 1 calc R U . . .
C25 C 0.31701(19) 0.44672(14) 0.07775(10) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.3960 0.4617 0.0732 0.029 Uiso 1 1 calc R U . . .
C26 C 0.24842(19) 0.35708(14) 0.07275(9) 0.0233(4) Uani 1 1 d . . . . .
C27 C 0.1318(2) 0.33801(15) 0.07806(10) 0.0275(5) Uani 1 1 d . . . . .
H27 H 0.0820 0.2770 0.0739 0.033 Uiso 1 1 calc R U . . .
C28 C 0.08687(19) 0.40563(14) 0.08924(10) 0.0250(4) Uani 1 1 d . . . . .
H28 H 0.0069 0.3902 0.0923 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2962(2) 0.28074(15) 0.06266(10) 0.0277(5) Uani 1 1 d . . . . .
C30 C 0.2251(3) 0.20952(18) -0.00173(12) 0.0459(7) Uani 1 1 d . . . . .
H30A H 0.2353 0.2381 -0.0358 0.069 Uiso 1 1 calc R U . . .
H30B H 0.1399 0.1847 -0.0034 0.069 Uiso 1 1 calc R U . . .
H30C H 0.2543 0.1600 -0.0074 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2831(3) 0.23641(18) 0.11621(12) 0.0415(6) Uani 1 1 d . . . . .
H31A H 0.3161 0.1890 0.1111 0.062 Uiso 1 1 calc R U . . .
H31B H 0.1980 0.2088 0.1143 0.062 Uiso 1 1 calc R U . . .
H31C H 0.3269 0.2830 0.1575 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4292(2) 0.31709(18) 0.06407(12) 0.0394(6) Uani 1 1 d . . . . .
H32A H 0.4394 0.3446 0.0295 0.059 Uiso 1 1 calc R U . . .
H32B H 0.4566 0.2666 0.0585 0.059 Uiso 1 1 calc R U . . .
H32C H 0.4766 0.3633 0.1051 0.059 Uiso 1 1 calc R U . . .
C33 C 0.42396(18) 0.90730(15) 0.21555(9) 0.0218(4) Uani 1 1 d . . . . .
H33A H 0.4483 0.8685 0.2393 0.026 Uiso 1 1 calc R U . . .
H33B H 0.4949 0.9645 0.2244 0.026 Uiso 1 1 calc R U . . .
C34 C 0.38144(18) 0.85758(14) 0.14482(9) 0.0205(4) Uani 1 1 d . . . . .
C35 C 0.43626(19) 0.80434(15) 0.11631(10) 0.0260(5) Uani 1 1 d . . . . .
H35 H 0.5030 0.7982 0.1411 0.031 Uiso 1 1 calc R U . . .
C36 C 0.39322(19) 0.76035(15) 0.05169(10) 0.0269(5) Uani 1 1 d . . . . .
H36 H 0.4306 0.7241 0.0316 0.032 Uiso 1 1 calc R U . . .
C37 C 0.29449(18) 0.76916(14) 0.01582(9) 0.0213(4) Uani 1 1 d . . . . .
C38 C 0.24446(18) 0.82361(14) 0.04815(9) 0.0201(4) Uani 1 1 d . . . . .
H38 H 0.1769 0.8302 0.0246 0.024 Uiso 1 1 calc R U . . .
C39 C 0.24385(18) 0.72379(14) -0.05399(10) 0.0226(4) Uani 1 1 d . . . . .
C40 C 0.24611(19) 0.63878(15) -0.08191(10) 0.0281(5) Uani 1 1 d . . . . .
H40 H 0.2836 0.6109 -0.0563 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1942(2) 0.59489(15) -0.14655(11) 0.0295(5) Uani 1 1 d . . . . .
H41 H 0.1971 0.5373 -0.1643 0.035 Uiso 1 1 calc R U . . .
C42 C 0.13791(19) 0.63263(15) -0.18612(10) 0.0252(5) Uani 1 1 d . . . . .
C43 C 0.13807(19) 0.71779(15) -0.15811(10) 0.0259(5) Uani 1 1 d . . . . .
H43 H 0.1017 0.7461 -0.1839 0.031 Uiso 1 1 calc R U . . .
C44 C 0.18991(19) 0.76258(14) -0.09350(10) 0.0240(4) Uani 1 1 d . . . . .
H44 H 0.1885 0.8208 -0.0760 0.029 Uiso 1 1 calc R U . . .
C45 C 0.0755(2) 0.57930(16) -0.25665(11) 0.0338(5) Uani 1 1 d . . . . .
C46 C 0.0188(4) 0.6309(2) -0.29186(13) 0.0721(11) Uani 1 1 d . . . . .
H46A H -0.0421 0.6425 -0.2725 0.108 Uiso 1 1 calc R U . . .
H46B H -0.0189 0.5945 -0.3367 0.108 Uiso 1 1 calc R U . . .
H46C H 0.0807 0.6893 -0.2892 0.108 Uiso 1 1 calc R U . . .
C47 C -0.0217(2) 0.48758(19) -0.26141(13) 0.0468(7) Uani 1 1 d . . . . .
H47A H -0.0806 0.4988 -0.2402 0.070 Uiso 1 1 calc R U . . .
H47B H 0.0155 0.4525 -0.2407 0.070 Uiso 1 1 calc R U . . .
H47C H -0.0618 0.4529 -0.3064 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1675(3) 0.5585(2) -0.28893(14) 0.0612(9) Uani 1 1 d . . . . .
H48A H 0.1263 0.5187 -0.3327 0.092 Uiso 1 1 calc R U . . .
H48B H 0.2076 0.5278 -0.2651 0.092 Uiso 1 1 calc R U . . .
H48C H 0.2273 0.6158 -0.2896 0.092 Uiso 1 1 calc R U . . .
C49 C 0.21371(19) 1.13363(13) 0.24155(9) 0.0215(4) Uani 1 1 d . . . . .
H49A H 0.1346 1.1334 0.2219 0.026 Uiso 1 1 calc R U . . .
H49B H 0.2707 1.1609 0.2184 0.026 Uiso 1 1 calc R U . . .
C50 C 0.25754(18) 1.18967(13) 0.31060(9) 0.0203(4) Uani 1 1 d . . . . .
C51 C 0.2332(2) 1.26587(14) 0.33386(10) 0.0257(5) Uani 1 1 d . . . . .
H51 H 0.1903 1.2874 0.3054 0.031 Uiso 1 1 calc R U . . .
C52 C 0.2713(2) 1.31051(15) 0.39850(10) 0.0280(5) Uani 1 1 d . . . . .
H52 H 0.2546 1.3626 0.4147 0.034 Uiso 1 1 calc R U . . .
C53 C 0.33426(18) 1.27847(14) 0.43976(10) 0.0220(4) Uani 1 1 d . . . . .
C54 C 0.35824(18) 1.20341(14) 0.41242(9) 0.0208(4) Uani 1 1 d . . . . .
H54 H 0.4036 1.1819 0.4396 0.025 Uiso 1 1 calc R U . . .
C55 C 0.37768(18) 1.32148(15) 0.50993(10) 0.0239(4) Uani 1 1 d . . . . .
C56 C 0.4150(2) 1.41511(16) 0.53684(11) 0.0318(5) Uani 1 1 d . . . . .
H56 H 0.4079 1.4522 0.5100 0.038 Uiso 1 1 calc R U . . .
C57 C 0.4625(2) 1.45549(16) 0.60200(11) 0.0353(6) Uani 1 1 d . . . . .
H57 H 0.4892 1.5199 0.6189 0.042 Uiso 1 1 calc R U . . .
C58 C 0.47195(19) 1.40397(16) 0.64328(10) 0.0285(5) Uani 1 1 d . . . . .
C59 C 0.4314(2) 1.31017(16) 0.61651(10) 0.0306(5) Uani 1 1 d . . . . .
H59 H 0.4350 1.2727 0.6435 0.037 Uiso 1 1 calc R U . . .
C60 C 0.3857(2) 1.27004(15) 0.55111(10) 0.0292(5) Uani 1 1 d . . . . .
H60 H 0.3592 1.2056 0.5342 0.035 Uiso 1 1 calc R U . . .
C61 C 0.5271(2) 1.45045(17) 0.71527(11) 0.0362(6) Uani 1 1 d . . . . .
C62 C 0.4629(3) 1.5106(2) 0.73975(14) 0.0613(9) Uani 1 1 d . . . . .
H62A H 0.4928 1.5350 0.7863 0.092 Uiso 1 1 calc R U . . .
H62B H 0.3764 1.4743 0.7275 0.092 Uiso 1 1 calc R U . . .
H62C H 0.4783 1.5614 0.7212 0.092 Uiso 1 1 calc R U . . .
C63 C 0.6603(2) 1.5080(2) 0.72792(13) 0.0543(8) Uani 1 1 d . . . . .
H63A H 0.7005 1.4686 0.7119 0.081 Uiso 1 1 calc R U . . .
H63B H 0.6965 1.5372 0.7739 0.081 Uiso 1 1 calc R U . . .
H63C H 0.6694 1.5550 0.7061 0.081 Uiso 1 1 calc R U . . .
C64 C 0.5148(3) 1.3803(2) 0.75212(12) 0.0533(8) Uani 1 1 d . . . . .
H64A H 0.5612 1.3439 0.7400 0.080 Uiso 1 1 calc R U . . .
H64B H 0.4301 1.3399 0.7420 0.080 Uiso 1 1 calc R U . . .
H64C H 0.5454 1.4121 0.7980 0.080 Uiso 1 1 calc R U . . .
C65 C -0.2352(2) 1.0033(2) 0.15883(14) 0.0491(7) Uani 1 1 d . . . . .
H65A H -0.2284 1.0595 0.1477 0.074 Uiso 1 1 calc R U . . .
H65B H -0.2583 1.0060 0.1987 0.074 Uiso 1 1 calc R U . . .
H65C H -0.2963 0.9506 0.1247 0.074 Uiso 1 1 calc R U . . .
C66 C -0.11560(19) 0.99364(14) 0.16730(10) 0.0242(4) Uani 1 1 d . . . . .
C67 C -0.1326(2) 0.70720(19) 0.30477(16) 0.0524(8) Uani 1 1 d . . . . .
H67A H -0.1962 0.6631 0.2671 0.079 Uiso 1 1 calc R U . . .
H67B H -0.1667 0.7414 0.3320 0.079 Uiso 1 1 calc R U . . .
H67C H -0.0960 0.6746 0.3286 0.079 Uiso 1 1 calc R U . . .
C68 C -0.03845(19) 0.77245(15) 0.28418(10) 0.0258(5) Uani 1 1 d . . . . .
C69 C 0.6208(2) 1.06146(17) 0.46550(11) 0.0339(5) Uani 1 1 d . . . . .
H69A H 0.6427 1.0149 0.4799 0.051 Uiso 1 1 calc R U . . .
H69B H 0.5891 1.0913 0.4969 0.051 Uiso 1 1 calc R U . . .
H69C H 0.6919 1.1071 0.4608 0.051 Uiso 1 1 calc R U . . .
C70 C 0.52612(18) 1.01688(15) 0.40212(10) 0.0229(4) Uani 1 1 d . . . . .
C71 C 0.5747(2) 1.1882(2) 0.19965(13) 0.0533(8) Uani 1 1 d . . . . .
H71A H 0.5552 1.2398 0.1928 0.080 Uiso 1 1 calc R U . . .
H71B H 0.5915 1.1581 0.1615 0.080 Uiso 1 1 calc R U . . .
H71C H 0.6455 1.2105 0.2362 0.080 Uiso 1 1 calc R U . . .
C72 C 0.46967(19) 1.12051(15) 0.21251(11) 0.0272(5) Uani 1 1 d . . . . .
C73 C 0.2832(2) 0.74604(16) 0.34975(11) 0.0344(5) Uani 1 1 d . . . . .
H73A H 0.2628 0.7817 0.3840 0.052 Uiso 1 1 calc R U . . .
H73B H 0.3528 0.7337 0.3680 0.052 Uiso 1 1 calc R U . . .
H73C H 0.2148 0.6880 0.3274 0.052 Uiso 1 1 calc R U . . .
C74 C 0.6493(3) 0.5933(2) 0.10533(19) 0.0708(10) Uani 1 1 d . . . . .
H74A H 0.7345 0.6331 0.1169 0.106 Uiso 1 1 calc R U . . .
H74B H 0.6278 0.5474 0.0641 0.106 Uiso 1 1 calc R U . . .
H74C H 0.6341 0.5627 0.1380 0.106 Uiso 1 1 calc R U . . .
C75 C 0.7654(2) 0.9093(2) 0.36486(14) 0.0547(8) Uani 1 1 d . . . . .
H75A H 0.7848 0.9739 0.3859 0.082 Uiso 1 1 calc R U . . .
H75B H 0.8279 0.9039 0.3445 0.082 Uiso 1 1 calc R U . . .
H75C H 0.7612 0.8758 0.3965 0.082 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 Ni2 2.9251(4) . ?
Ni1 Ni4 3.1538(5) . ?
Ni1 Ni3 3.1987(4) . ?
Ni2 Ni3 3.0959(4) . ?
Ni2 Ni4 3.2081(4) . ?
Ni3 Ni4 2.9384(4) . ?
Ni1 O6 2.0178(14) . ?
Ni1 O2 2.0352(13) . ?
Ni1 O4 2.0653(14) . ?
Ni1 N1 2.0727(16) . ?
Ni1 O7 2.0729(15) . ?
Ni1 O1 2.0797(13) . ?
Ni2 O2 2.0379(13) . ?
Ni2 O8 2.0409(15) . ?
Ni2 O13 2.0450(14) . ?
Ni2 O3 2.0619(14) . ?
Ni2 O1 2.0674(13) . ?
Ni2 N2 2.0864(16) . ?
Ni3 O1W 2.0083(15) . ?
Ni3 O4 2.0441(13) . ?
Ni3 O3 2.0595(13) . ?
Ni3 N3 2.0687(16) . ?
Ni3 O12 2.0736(15) . ?
Ni3 O2 2.0778(14) . ?
Ni4 O9 2.0280(14) . ?
Ni4 O11 2.0489(15) . ?
Ni4 O1 2.0616(14) . ?
Ni4 O3 2.0786(13) . ?
Ni4 O4 2.0820(13) . ?
Ni4 N4 2.0899(16) . ?
O1 C1 1.407(2) . ?
O2 C17 1.406(2) . ?
O3 C33 1.409(2) . ?
O1W H1W1 0.813(17) . ?
O1W H2W1 0.864(17) . ?
O2W H1W2 0.903(17) . ?
O2W H2W2 0.849(17) . ?
O3W H1W3 1.062(17) . ?
O3W H2W3 0.834(17) . ?
O4 C49 1.407(2) . ?
O5 C66 1.237(3) . ?
O6 C66 1.254(2) . ?
O7 C68 1.264(3) . ?
O8 C68 1.262(3) . ?
O9 C70 1.254(2) . ?
O10 C70 1.257(3) . ?
O11 C72 1.252(3) . ?
O12 C72 1.271(3) . ?
O13 C73 1.425(3) . ?
O13 H1O3 0.814(16) . ?
O14 C74 1.398(4) . ?
O14 H1O4 0.883(18) . ?
O15 C75 1.363(3) . ?
O15 H1O5 0.875(18) . ?
N1 C6 1.340(3) . ?
N1 C2 1.343(2) . ?
N2 C18 1.342(2) . ?
N2 C22 1.343(2) . ?
N3 C34 1.341(2) . ?
N3 C38 1.344(2) . ?
N4 C54 1.338(2) . ?
N4 C50 1.339(2) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.386(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 C7 1.484(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C13 1.533(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.525(3) . ?
C13 C15 1.534(3) . ?
C13 C14 1.535(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.507(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.389(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C23 1.482(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 C28 1.392(3) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C29 1.534(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.524(3) . ?
C29 C31 1.531(3) . ?
C29 C32 1.535(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.514(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.386(3) . ?
C35 C36 1.379(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 C39 1.487(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.387(3) . ?
C39 C40 1.400(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(3) . ?
C42 C45 1.533(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.512(4) . ?
C45 C47 1.536(3) . ?
C45 C48 1.538(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.505(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.387(3) . ?
C51 C52 1.381(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(3) . ?
C53 C55 1.486(3) . ?
C54 H54 0.9500 . ?
C55 C60 1.382(3) . ?
C55 C56 1.388(3) . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(3) . ?
C58 C61 1.535(3) . ?
C59 C60 1.387(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.524(4) . ?
C61 C63 1.527(4) . ?
C61 C64 1.529(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.513(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C68 1.504(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 C70 1.510(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.512(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ni1 O2 103.52(6) . . ?
O6 Ni1 O4 103.19(6) . . ?
O2 Ni1 O4 78.07(5) . . ?
O6 Ni1 N1 91.15(6) . . ?
O2 Ni1 N1 165.02(6) . . ?
O4 Ni1 N1 101.79(6) . . ?
O6 Ni1 O7 86.84(6) . . ?
O2 Ni1 O7 91.04(6) . . ?
O4 Ni1 O7 166.58(5) . . ?
N1 Ni1 O7 86.70(6) . . ?
O6 Ni1 O1 170.00(6) . . ?
O2 Ni1 O1 86.27(5) . . ?
O4 Ni1 O1 80.59(5) . . ?
N1 Ni1 O1 78.98(6) . . ?
O7 Ni1 O1 91.00(5) . . ?
O6 Ni1 Ni2 143.48(5) . . ?
O2 Ni1 Ni2 44.13(4) . . ?
O4 Ni1 Ni2 87.73(4) . . ?
N1 Ni1 Ni2 121.01(5) . . ?
O7 Ni1 Ni2 78.95(4) . . ?
O1 Ni1 Ni2 44.97(4) . . ?
O2 Ni2 O8 95.78(6) . . ?
O2 Ni2 O13 170.48(6) . . ?
O8 Ni2 O13 93.29(6) . . ?
O2 Ni2 O3 82.70(5) . . ?
O8 Ni2 O3 169.12(5) . . ?
O13 Ni2 O3 88.93(6) . . ?
O2 Ni2 O1 86.52(5) . . ?
O8 Ni2 O1 90.83(6) . . ?
O13 Ni2 O1 96.26(5) . . ?
O3 Ni2 O1 78.33(5) . . ?
O2 Ni2 N2 79.29(6) . . ?
O8 Ni2 N2 86.71(6) . . ?
O13 Ni2 N2 98.37(6) . . ?
O3 Ni2 N2 103.52(6) . . ?
O1 Ni2 N2 165.27(6) . . ?
O2 Ni2 Ni1 44.06(4) . . ?
O8 Ni2 Ni1 82.10(4) . . ?
O13 Ni2 Ni1 140.85(4) . . ?
O3 Ni2 Ni1 89.45(4) . . ?
O1 Ni2 Ni1 45.31(4) . . ?
N2 Ni2 Ni1 119.97(4) . . ?
O1W Ni3 O4 93.61(6) . . ?
O1W Ni3 O3 172.61(7) . . ?
O4 Ni3 O3 87.18(5) . . ?
O1W Ni3 N3 99.23(7) . . ?
O4 Ni3 N3 167.08(6) . . ?
O3 Ni3 N3 79.91(6) . . ?
O1W Ni3 O12 95.43(7) . . ?
O4 Ni3 O12 91.92(6) . . ?
O3 Ni3 O12 91.88(6) . . ?
N3 Ni3 O12 88.27(6) . . ?
O1W Ni3 O2 91.20(6) . . ?
O4 Ni3 O2 77.59(5) . . ?
O3 Ni3 O2 81.79(5) . . ?
N3 Ni3 O2 100.63(6) . . ?
O12 Ni3 O2 167.94(5) . . ?
O1W Ni3 Ni4 137.63(5) . . ?
O4 Ni3 Ni4 45.11(4) . . ?
O3 Ni3 Ni4 45.02(4) . . ?
N3 Ni3 Ni4 122.44(5) . . ?
O12 Ni3 Ni4 79.81(4) . . ?
O2 Ni3 Ni4 88.50(4) . . ?
O9 Ni4 O11 91.66(6) . . ?
O9 Ni4 O1 96.06(6) . . ?
O11 Ni4 O1 168.07(5) . . ?
O9 Ni4 O3 106.92(5) . . ?
O11 Ni4 O3 90.99(6) . . ?
O1 Ni4 O3 78.08(5) . . ?
O9 Ni4 O4 166.13(6) . . ?
O11 Ni4 O4 93.93(6) . . ?
O1 Ni4 O4 80.63(5) . . ?
O3 Ni4 O4 85.69(5) . . ?
O9 Ni4 N4 89.68(6) . . ?
O11 Ni4 N4 90.18(6) . . ?
O1 Ni4 N4 98.92(6) . . ?
O3 Ni4 N4 163.32(6) . . ?
O4 Ni4 N4 77.63(6) . . ?
O9 Ni4 Ni3 149.69(4) . . ?
O11 Ni4 Ni3 80.89(4) . . ?
O1 Ni4 Ni3 87.89(4) . . ?
O3 Ni4 Ni3 44.50(4) . . ?
O4 Ni4 Ni3 44.07(4) . . ?
N4 Ni4 Ni3 119.47(4) . . ?
C1 O1 Ni4 120.73(12) . . ?
C1 O1 Ni2 127.51(12) . . ?
Ni4 O1 Ni2 101.97(6) . . ?
C1 O1 Ni1 110.11(11) . . ?
Ni4 O1 Ni1 99.20(5) . . ?
Ni2 O1 Ni1 89.71(5) . . ?
C17 O2 Ni1 124.27(12) . . ?
C17 O2 Ni2 111.09(11) . . ?
Ni1 O2 Ni2 91.81(5) . . ?
C17 O2 Ni3 122.77(12) . . ?
Ni1 O2 Ni3 102.10(6) . . ?
Ni2 O2 Ni3 97.56(5) . . ?
C33 O3 Ni3 109.26(11) . . ?
C33 O3 Ni2 121.22(12) . . ?
Ni3 O3 Ni2 97.39(5) . . ?
C33 O3 Ni4 128.49(12) . . ?
Ni3 O3 Ni4 90.48(5) . . ?
Ni2 O3 Ni4 101.57(6) . . ?
Ni3 O1W H1W1 115.3(19) . . ?
Ni3 O1W H2W1 132.9(18) . . ?
H1W1 O1W H2W1 112(3) . . ?
H1W2 O2W H2W2 97(2) . . ?
H1W3 O3W H2W3 110(2) . . ?
C49 O4 Ni3 126.61(12) . . ?
C49 O4 Ni1 121.17(12) . . ?
Ni3 O4 Ni1 102.23(6) . . ?
C49 O4 Ni4 109.66(11) . . ?
Ni3 O4 Ni4 90.81(5) . . ?
Ni1 O4 Ni4 99.01(5) . . ?
C66 O6 Ni1 138.44(14) . . ?
C68 O7 Ni1 127.36(14) . . ?
C68 O8 Ni2 125.08(14) . . ?
C70 O9 Ni4 134.80(14) . . ?
C72 O11 Ni4 126.71(14) . . ?
C72 O12 Ni3 126.42(14) . . ?
C73 O13 Ni2 124.09(13) . . ?
C73 O13 H1O3 106.3(17) . . ?
Ni2 O13 H1O3 110.2(17) . . ?
C74 O14 H1O4 99(2) . . ?
C75 O15 H1O5 103(2) . . ?
C6 N1 C2 118.84(17) . . ?
C6 N1 Ni1 127.90(14) . . ?
C2 N1 Ni1 112.84(13) . . ?
C18 N2 C22 118.82(17) . . ?
C18 N2 Ni2 110.25(13) . . ?
C22 N2 Ni2 129.24(13) . . ?
C34 N3 C38 118.88(17) . . ?
C34 N3 Ni3 112.16(13) . . ?
C38 N3 Ni3 128.83(13) . . ?
C54 N4 C50 119.25(17) . . ?
C54 N4 Ni4 127.11(13) . . ?
C50 N4 Ni4 113.64(13) . . ?
O1 C1 C2 111.15(15) . . ?
O1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 121.35(18) . . ?
N1 C2 C1 116.30(17) . . ?
C3 C2 C1 122.35(17) . . ?
C4 C3 C2 119.21(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.20(19) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 116.76(18) . . ?
C6 C5 C7 120.90(19) . . ?
C4 C5 C7 122.33(19) . . ?
N1 C6 C5 123.60(18) . . ?
N1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C12 117.4(2) . . ?
C8 C7 C5 121.08(19) . . ?
C12 C7 C5 121.47(19) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 117.0(2) . . ?
C9 C10 C13 120.2(2) . . ?
C11 C10 C13 122.8(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C16 C13 C10 111.84(19) . . ?
C16 C13 C15 108.8(2) . . ?
C10 C13 C15 108.62(19) . . ?
C16 C13 C14 108.3(2) . . ?
C10 C13 C14 109.89(19) . . ?
C15 C13 C14 109.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 111.27(16) . . ?
O2 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O2 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C19 121.55(18) . . ?
N2 C18 C17 116.97(17) . . ?
C19 C18 C17 121.48(17) . . ?
C20 C19 C18 119.17(18) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.83(18) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 117.12(18) . . ?
C22 C21 C23 121.46(18) . . ?
C20 C21 C23 121.42(18) . . ?
N2 C22 C21 123.20(18) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C24 C23 C28 117.87(19) . . ?
C24 C23 C21 121.32(18) . . ?
C28 C23 C21 120.79(18) . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 117.10(19) . . ?
C25 C26 C29 122.77(19) . . ?
C27 C26 C29 120.12(19) . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C31 110.0(2) . . ?
C30 C29 C26 109.74(18) . . ?
C31 C29 C26 108.76(18) . . ?
C30 C29 C32 108.2(2) . . ?
C31 C29 C32 108.09(19) . . ?
C26 C29 C32 112.09(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 110.75(15) . . ?
O3 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N3 C34 C35 121.54(18) . . ?
N3 C34 C33 116.39(17) . . ?
C35 C34 C33 122.07(18) . . ?
C36 C35 C34 119.45(19) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.82(19) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 117.08(18) . . ?
C38 C37 C39 120.38(18) . . ?
C36 C37 C39 122.54(18) . . ?
N3 C38 C37 123.22(18) . . ?
N3 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C44 C39 C40 117.63(19) . . ?
C44 C39 C37 121.47(18) . . ?
C40 C39 C37 120.88(19) . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 116.92(19) . . ?
C41 C42 C45 120.2(2) . . ?
C43 C42 C45 122.9(2) . . ?
C44 C43 C42 121.8(2) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C39 121.1(2) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C42 112.6(2) . . ?
C46 C45 C47 109.3(2) . . ?
C42 C45 C47 108.92(19) . . ?
C46 C45 C48 109.0(3) . . ?
C42 C45 C48 109.3(2) . . ?
C47 C45 C48 107.7(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C49 C50 109.66(15) . . ?
O4 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O4 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N4 C50 C51 120.85(18) . . ?
N4 C50 C49 115.46(17) . . ?
C51 C50 C49 123.67(18) . . ?
C52 C51 C50 119.96(19) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.47(19) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 116.98(19) . . ?
C54 C53 C55 119.77(18) . . ?
C52 C53 C55 123.24(19) . . ?
N4 C54 C53 123.44(18) . . ?
N4 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C60 C55 C56 117.2(2) . . ?
C60 C55 C53 121.22(19) . . ?
C56 C55 C53 121.5(2) . . ?
C57 C56 C55 121.3(2) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 121.5(2) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 117.2(2) . . ?
C59 C58 C61 122.2(2) . . ?
C57 C58 C61 120.6(2) . . ?
C58 C59 C60 121.2(2) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 121.6(2) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 C63 110.2(2) . . ?
C62 C61 C64 107.6(2) . . ?
C63 C61 C64 108.6(2) . . ?
C62 C61 C58 110.0(2) . . ?
C63 C61 C58 108.9(2) . . ?
C64 C61 C58 111.6(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O5 C66 O6 125.8(2) . . ?
O5 C66 C65 118.05(19) . . ?
O6 C66 C65 116.2(2) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O8 C68 O7 126.1(2) . . ?
O8 C68 C67 117.0(2) . . ?
O7 C68 C67 116.9(2) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O9 C70 O10 125.78(19) . . ?
O9 C70 C69 116.73(19) . . ?
O10 C70 C69 117.48(19) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O11 C72 O12 126.0(2) . . ?
O11 C72 C71 116.9(2) . . ?
O12 C72 C71 117.1(2) . . ?
O13 C73 H73A 109.5 . . ?
O13 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O13 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O14 C74 H74A 109.5 . . ?
O14 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O14 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O15 C75 H75A 109.5 . . ?
O15 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O15 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

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
O1W H1W1 O5 0.813(17) 1.836(17) 2.647(2) 174(3) .
O2W H1W2 O15 0.903(17) 1.863(17) 2.765(3) 176(3) .
O13 H1O3 O10 0.814(16) 1.786(16) 2.597(2) 175(3) .
O14 H1O4 O2W 0.883(18) 1.90(2) 2.770(3) 166(4) .
O15 H1O5 O10 0.875(18) 1.854(19) 2.725(3) 173(4) .
O2W H2W2 O6 0.849(17) 2.52(3) 3.121(3) 129(3) 1_655
O2W H2W2 O7 0.849(17) 2.21(2) 2.996(2) 153(3) 1_655
O1W H2W1 O3W 0.864(17) 1.835(18) 2.664(2) 160(3) 2_665
O3W H2W3 O5 0.834(17) 1.878(17) 2.710(2) 176(3) 1_645


_refine_diff_density_max         1.121
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_Cpd4
_database_code_depnum_ccdc_archive 'CCDC 1536070'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_publcif_datablock.id            {b9b72c5d-ef15-4c29-a156-9f7a21661cdc}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H88 Br4 N4 Ni4 O8'
_chemical_formula_weight         1643.90

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.418(3)
_cell_length_b                   17.6175(18)
_cell_length_c                   30.949(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.688(2)
_cell_angle_gamma                90
_cell_volume                     14640(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             6720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.249
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            136657
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16135
_reflns_number_gt                9629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0652P)²+368.5623P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16135
_refine_ls_number_parameters     849
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.038
_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_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 0.35647(5) 0.77805(10) 0.23592(4) 0.0643(5) Uani 1 1 d . . . . .
Ni2 Ni 0.32131(5) 0.81867(7) 0.13621(3) 0.0487(4) Uani 1 1 d . . . . .
Ni3 Ni 0.25597(4) 0.71129(7) 0.18048(3) 0.0355(3) Uani 1 1 d . . . . .
Ni4 Ni 0.35784(4) 0.65317(8) 0.16471(3) 0.0480(4) Uani 1 1 d . . . . .
Br1 Br 0.42818(4) 0.72345(12) 0.29024(3) 0.1032(7) Uani 1 1 d . . . . .
Br2 Br 0.36026(6) 0.94794(8) 0.14269(4) 0.0847(5) Uani 1 1 d . . . . .
Br3 Br 0.17450(4) 0.76785(5) 0.14216(3) 0.0419(2) Uani 1 1 d . . . . .
Br4 Br 0.32805(4) 0.52099(7) 0.14023(4) 0.0547(3) Uani 1 1 d . . . . .
O1 O 0.2941(3) 0.8152(4) 0.19324(17) 0.0503(18) Uani 1 1 d . . . . .
O2 O 0.2953(2) 0.7090(3) 0.13000(16) 0.0364(14) Uani 1 1 d . . . . .
O3 O 0.3221(2) 0.6725(4) 0.21583(17) 0.0470(17) Uani 1 1 d . . . . .
O4 O 0.3805(3) 0.7630(5) 0.17826(18) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.2517(3) 0.8606(4) 0.1014(2) 0.0570(19) Uani 1 1 d D . . . .
H1O6 H 0.230(3) 0.835(6) 0.109(4) 0.068 Uiso 1 1 d D U . . .
O7 O 0.2319(2) 0.6006(4) 0.1632(2) 0.0413(15) Uani 1 1 d D . . . .
H1O7 H 0.252(3) 0.568(4) 0.159(3) 0.050 Uiso 1 1 d D U . . .
N1 N 0.3139(4) 0.8148(6) 0.2801(2) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.3325(3) 0.7950(4) 0.0743(2) 0.0386(18) Uani 1 1 d . . . . .
N3 N 0.2360(3) 0.6887(4) 0.2402(2) 0.0393(18) Uani 1 1 d . . . . .
N4 N 0.4048(3) 0.6650(5) 0.1210(2) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.2708(5) 0.8744(6) 0.2121(3) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.2350 0.8769 0.1979 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2864 0.9236 0.2073 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2762(5) 0.8598(7) 0.2607(3) 0.065(4) Uani 1 1 d . . . . .
C3 C 0.2439(5) 0.8911(6) 0.2851(3) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.2169 0.9219 0.2710 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2510(7) 0.8774(7) 0.3296(4) 0.083(5) Uani 1 1 d . . . . .
H4 H 0.2289 0.8985 0.3463 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2901(6) 0.8333(7) 0.3500(3) 0.069(4) Uani 1 1 d . . . . .
C6 C 0.3216(5) 0.8025(7) 0.3232(3) 0.066(4) Uani 1 1 d . . . . .
H6 H 0.3492 0.7722 0.3366 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3104(14) 0.8203(19) 0.4025(6) 0.074(6) Uani 0.42(2) 1 d DG U P A 1
C8 C 0.2878(14) 0.8655(19) 0.4296(9) 0.079(3) Uani 0.42(2) 1 d DG U P A 1
H8 H 0.2638 0.9024 0.4169 0.094 Uiso 0.42(2) 1 calc R U P A 1
C9 C 0.3004(14) 0.8569(18) 0.4751(9) 0.079(3) Uani 0.42(2) 1 d DG U P A 1
H9 H 0.2849 0.8878 0.4936 0.094 Uiso 0.42(2) 1 calc R U P A 1
C10 C 0.3355(12) 0.8031(16) 0.4936(6) 0.101(6) Uani 0.42(2) 1 d DG U P A 1
C11 C 0.3581(13) 0.7578(16) 0.4665(7) 0.097(7) Uani 0.42(2) 1 d DG U P A 1
H11 H 0.3821 0.7210 0.4791 0.116 Uiso 0.42(2) 1 calc R U P A 1
C12 C 0.3455(14) 0.7664(18) 0.4209(7) 0.093(7) Uani 0.42(2) 1 d DG U P A 1
H12 H 0.3610 0.7355 0.4024 0.111 Uiso 0.42(2) 1 calc R U P A 1
C13 C 0.3548(15) 0.7980(19) 0.5458(8) 0.124(7) Uani 0.42(2) 1 d D U P A 1
C14 C 0.3804(17) 0.870(2) 0.5609(10) 0.124(6) Uani 0.42(2) 1 d D U P A 1
H14A H 0.3966 0.8661 0.5921 0.186 Uiso 0.42(2) 1 calc R U P A 1
H14B H 0.3559 0.9118 0.5574 0.186 Uiso 0.42(2) 1 calc R U P A 1
H14C H 0.4055 0.8815 0.5433 0.186 Uiso 0.42(2) 1 calc R U P A 1
C15 C 0.3089(16) 0.781(3) 0.5662(10) 0.124(6) Uani 0.42(2) 1 d D U P A 1
H15A H 0.3135 0.8048 0.5954 0.186 Uiso 0.42(2) 1 calc R U P A 1
H15B H 0.3053 0.7261 0.5690 0.186 Uiso 0.42(2) 1 calc R U P A 1
H15C H 0.2790 0.8018 0.5471 0.186 Uiso 0.42(2) 1 calc R U P A 1
C16 C 0.389(2) 0.727(2) 0.5581(9) 0.124(6) Uani 0.42(2) 1 d D U P A 1
H16A H 0.4205 0.7354 0.5492 0.186 Uiso 0.42(2) 1 calc R U P A 1
H16B H 0.3721 0.6824 0.5429 0.186 Uiso 0.42(2) 1 calc R U P A 1
H16C H 0.3945 0.7190 0.5901 0.186 Uiso 0.42(2) 1 calc R U P A 1
C7A C 0.2963(9) 0.8214(12) 0.3967(5) 0.074(6) Uani 0.58(2) 1 d DG U P A 2
C8A C 0.2891(11) 0.8804(11) 0.4245(6) 0.079(3) Uani 0.58(2) 1 d DG U P A 2
H8A H 0.2755 0.9273 0.4125 0.094 Uiso 0.58(2) 1 calc R U P A 2
C9A C 0.3017(10) 0.8708(10) 0.4700(6) 0.079(3) Uani 0.58(2) 1 d DG U P A 2
H9A H 0.2967 0.9112 0.4891 0.094 Uiso 0.58(2) 1 calc R U P A 2
C10A C 0.3215(9) 0.8023(10) 0.4876(4) 0.103(5) Uani 0.58(2) 1 d DG U P A 2
C11A C 0.3287(10) 0.7433(10) 0.4598(5) 0.101(7) Uani 0.58(2) 1 d DG U P A 2
H11A H 0.3422 0.6964 0.4718 0.121 Uiso 0.58(2) 1 calc R U P A 2
C12A C 0.3161(10) 0.7528(11) 0.4143(5) 0.082(6) Uani 0.58(2) 1 d DG U P A 2
H12A H 0.3210 0.7125 0.3953 0.099 Uiso 0.58(2) 1 calc R U P A 2
C13A C 0.3384(14) 0.7927(16) 0.5398(7) 0.129(6) Uani 0.58(2) 1 d D U P A 2
C14A C 0.3855(13) 0.836(2) 0.5549(8) 0.131(6) Uani 0.58(2) 1 d D U P A 2
H14D H 0.4111 0.8170 0.5397 0.197 Uiso 0.58(2) 1 calc R U P A 2
H14E H 0.3968 0.8297 0.5868 0.197 Uiso 0.58(2) 1 calc R U P A 2
H14F H 0.3795 0.8900 0.5480 0.197 Uiso 0.58(2) 1 calc R U P A 2
C15A C 0.2947(12) 0.819(2) 0.5608(8) 0.131(6) Uani 0.58(2) 1 d D U P A 2
H15D H 0.3006 0.8030 0.5917 0.197 Uiso 0.58(2) 1 calc R U P A 2
H15E H 0.2636 0.7965 0.5447 0.197 Uiso 0.58(2) 1 calc R U P A 2
H15F H 0.2921 0.8746 0.5592 0.197 Uiso 0.58(2) 1 calc R U P A 2
C16A C 0.3447(17) 0.7070(17) 0.5516(7) 0.131(6) Uani 0.58(2) 1 d D U P A 2
H16D H 0.3724 0.6862 0.5397 0.197 Uiso 0.58(2) 1 calc R U P A 2
H16E H 0.3140 0.6799 0.5387 0.197 Uiso 0.58(2) 1 calc R U P A 2
H16F H 0.3516 0.7009 0.5837 0.197 Uiso 0.58(2) 1 calc R U P A 2
C17 C 0.2778(3) 0.6910(5) 0.0849(2) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.2421 0.7049 0.0762 0.044 Uiso 1 1 calc R U . . .
H17B H 0.2808 0.6357 0.0805 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3073(3) 0.7332(5) 0.0563(2) 0.0355(19) Uani 1 1 d . . . . .
C19 C 0.3078(3) 0.7111(5) 0.0134(2) 0.0318(18) Uani 1 1 d . . . . .
H19 H 0.2907 0.6667 0.0013 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3337(3) 0.7547(5) -0.0116(2) 0.0301(18) Uani 1 1 d . . . . .
H20 H 0.3348 0.7398 -0.0409 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3581(3) 0.8202(5) 0.0061(2) 0.0284(17) Uani 1 1 d . . . . .
C22 C 0.3574(3) 0.8365(5) 0.0497(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.3755 0.8794 0.0629 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3827(3) 0.8737(5) -0.0191(2) 0.0313(18) Uani 1 1 d . . . . .
C24 C 0.3773(4) 0.9522(5) -0.0138(3) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.3566 0.9705 0.0050 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4017(4) 1.0023(6) -0.0355(3) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.3971 1.0551 -0.0314 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4326(4) 0.9801(6) -0.0630(3) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.4360(4) 0.9030(7) -0.0698(3) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.4556 0.8853 -0.0897 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4116(4) 0.8508(6) -0.0484(3) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.4148 0.7981 -0.0540 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4604(4) 1.0390(7) -0.0851(4) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.4916(6) 1.0891(10) -0.0484(4) 0.120(7) Uani 1 1 d . . . . .
H30A H 0.5114 1.0565 -0.0258 0.180 Uiso 1 1 calc R U . . .
H30B H 0.4692 1.1207 -0.0350 0.180 Uiso 1 1 calc R U . . .
H30C H 0.5139 1.1218 -0.0613 0.180 Uiso 1 1 calc R U . . .
C31 C 0.4227(5) 1.0897(9) -0.1142(5) 0.107(6) Uani 1 1 d . . . . .
H31A H 0.4401 1.1255 -0.1301 0.160 Uiso 1 1 calc R U . . .
H31B H 0.4037 1.1180 -0.0959 0.160 Uiso 1 1 calc R U . . .
H31C H 0.3999 1.0585 -0.1356 0.160 Uiso 1 1 calc R U . . .
C32 C 0.4932(7) 1.0074(11) -0.1126(7) 0.157(10) Uani 1 1 d . . . . .
H32A H 0.5193 0.9766 -0.0943 0.236 Uiso 1 1 calc R U . . .
H32B H 0.5087 1.0489 -0.1262 0.236 Uiso 1 1 calc R U . . .
H32C H 0.4737 0.9755 -0.1358 0.236 Uiso 1 1 calc R U . . .
C33 C 0.3141(3) 0.6190(7) 0.2475(3) 0.051(3) Uani 1 1 d . . . . .
H33A H 0.3428 0.6191 0.2727 0.061 Uiso 1 1 calc R U . . .
H33B H 0.3112 0.5676 0.2343 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2669(3) 0.6379(6) 0.2637(3) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.2555(4) 0.6039(7) 0.3008(3) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.2777 0.5682 0.3172 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2114(4) 0.6224(7) 0.3136(3) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.2026 0.5982 0.3384 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1806(4) 0.6759(6) 0.2903(3) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.1941(4) 0.7072(5) 0.2535(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.1726 0.7437 0.2369 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1326(4) 0.6982(6) 0.3024(3) 0.053(3) Uani 1 1 d . . . . .
C40 C 0.1188(6) 0.7722(7) 0.3054(5) 0.090(5) Uani 1 1 d . . . . .
H40 H 0.1409 0.8117 0.3009 0.108 Uiso 1 1 calc R U . . .
C41 C 0.0738(6) 0.7899(7) 0.3147(5) 0.097(5) Uani 1 1 d . . . . .
H41 H 0.0656 0.8418 0.3174 0.116 Uiso 1 1 calc R U . . .
C42 C 0.0396(5) 0.7349(8) 0.3204(4) 0.074(4) Uani 1 1 d . . . . .
C43 C 0.0538(5) 0.6607(7) 0.3186(3) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.0316 0.6215 0.3233 0.074 Uiso 1 1 calc R U . . .
C44 C 0.0995(4) 0.6420(6) 0.3101(3) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.1088 0.5901 0.3096 0.066 Uiso 1 1 calc R U . . .
C45 C -0.0123(7) 0.7556(11) 0.3296(6) 0.117(3) Uani 1 1 d . . . . .
C46 C -0.0501(6) 0.6947(10) 0.3132(6) 0.117(3) Uani 1 1 d . . . . .
H46A H -0.0396 0.6469 0.3285 0.175 Uiso 1 1 calc R U . . .
H46B H -0.0527 0.6877 0.2814 0.175 Uiso 1 1 calc R U . . .
H46C H -0.0826 0.7098 0.3189 0.175 Uiso 1 1 calc R U . . .
C47 C -0.0076(7) 0.7638(10) 0.3792(6) 0.117(3) Uani 1 1 d . . . . .
H47A H -0.0407 0.7709 0.3859 0.175 Uiso 1 1 calc R U . . .
H47B H 0.0133 0.8078 0.3897 0.175 Uiso 1 1 calc R U . . .
H47C H 0.0076 0.7179 0.3940 0.175 Uiso 1 1 calc R U . . .
C48 C -0.0309(7) 0.8309(10) 0.3075(6) 0.117(3) Uani 1 1 d . . . . .
H48A H -0.0291 0.8290 0.2762 0.175 Uiso 1 1 calc R U . . .
H48B H -0.0100 0.8726 0.3219 0.175 Uiso 1 1 calc R U . . .
H48C H -0.0655 0.8394 0.3102 0.175 Uiso 1 1 calc R U . . .
C49 C 0.4309(4) 0.7689(8) 0.1719(3) 0.070(4) Uani 1 1 d . . . . .
H49A H 0.4542 0.7490 0.1981 0.084 Uiso 1 1 calc R U . . .
H49B H 0.4392 0.8228 0.1679 0.084 Uiso 1 1 calc R U . . .
C50 C 0.4360(3) 0.7245(7) 0.1320(3) 0.057(3) Uani 1 1 d . . . . .
C51 C 0.4708(3) 0.7411(7) 0.1067(3) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.4948 0.7797 0.1160 0.072 Uiso 1 1 calc R U . . .
C52 C 0.4707(4) 0.7022(8) 0.0683(3) 0.063(3) Uani 1 1 d . . . . .
H52 H 0.4935 0.7160 0.0503 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4371(4) 0.6419(7) 0.0554(3) 0.053(3) Uani 1 1 d . . . . .
C54 C 0.4054(3) 0.6266(7) 0.0843(3) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.3826 0.5857 0.0772 0.061 Uiso 1 1 calc R U . . .
C55 C 0.4321(5) 0.5899(6) 0.0120(2) 0.044(4) Uani 0.622(10) 1 d G U P B 1
C56 C 0.4375(4) 0.6286(5) -0.0259(3) 0.045(3) Uani 0.622(10) 1 d G U P B 1
H56 H 0.4458 0.6810 -0.0243 0.055 Uiso 0.622(10) 1 calc R U P B 1
C57 C 0.4308(5) 0.5906(6) -0.0660(3) 0.053(4) Uani 0.622(10) 1 d G U P B 1
H57 H 0.4345 0.6170 -0.0919 0.064 Uiso 0.622(10) 1 calc R U P B 1
C58 C 0.4187(5) 0.5139(6) -0.0682(3) 0.044(4) Uani 0.622(10) 1 d G U P B 1
C59 C 0.4133(5) 0.4752(5) -0.0303(4) 0.064(4) Uani 0.622(10) 1 d G U P B 1
H59 H 0.4050 0.4228 -0.0319 0.076 Uiso 0.622(10) 1 calc R U P B 1
C60 C 0.4200(5) 0.5132(6) 0.0098(3) 0.062(4) Uani 0.622(10) 1 d G U P B 1
H60 H 0.4163 0.4868 0.0357 0.074 Uiso 0.622(10) 1 calc R U P B 1
C55A C 0.4366(6) 0.6132(10) 0.0149(4) 0.038(5) Uani 0.378(10) 1 d G U P B 2
C56A C 0.4783(5) 0.6109(10) -0.0042(5) 0.047(5) Uani 0.378(10) 1 d G U P B 2
H56A H 0.5080 0.6362 0.0095 0.057 Uiso 0.378(10) 1 calc R U P B 2
C57A C 0.4765(5) 0.5714(11) -0.0434(5) 0.047(5) Uani 0.378(10) 1 d G U P B 2
H57A H 0.5050 0.5698 -0.0565 0.057 Uiso 0.378(10) 1 calc R U P B 2
C58A C 0.4331(6) 0.5344(11) -0.0635(5) 0.048(6) Uani 0.378(10) 1 d G U P B 2
C59A C 0.3914(5) 0.5368(11) -0.0444(5) 0.054(5) Uani 0.378(10) 1 d G U P B 2
H59A H 0.3617 0.5115 -0.0582 0.065 Uiso 0.378(10) 1 calc R U P B 2
C60A C 0.3931(5) 0.5762(11) -0.0052(6) 0.055(6) Uani 0.378(10) 1 d G U P B 2
H60A H 0.3646 0.5779 0.0078 0.067 Uiso 0.378(10) 1 calc R U P B 2
C61 C 0.4162(5) 0.4791(7) -0.1117(4) 0.075(4) Uani 1 1 d . . . . .
C62 C 0.3779(6) 0.5201(8) -0.1459(4) 0.081(4) Uani 1 1 d . . . . .
H62A H 0.3462 0.5225 -0.1359 0.122 Uiso 1 1 calc R U . . .
H62B H 0.3731 0.4927 -0.1739 0.122 Uiso 1 1 calc R U . . .
H62C H 0.3895 0.5717 -0.1499 0.122 Uiso 1 1 calc R U . . .
C63 C 0.4655(5) 0.4762(8) -0.1277(4) 0.082(4) Uani 1 1 d . . . . .
H63A H 0.4776 0.5279 -0.1305 0.123 Uiso 1 1 calc R U . . .
H63B H 0.4603 0.4508 -0.1565 0.123 Uiso 1 1 calc R U . . .
H63C H 0.4902 0.4478 -0.1064 0.123 Uiso 1 1 calc R U . . .
C64 C 0.3983(7) 0.3978(8) -0.1078(5) 0.101(5) Uani 1 1 d . . . . .
H64A H 0.4232 0.3698 -0.0866 0.151 Uiso 1 1 calc R U . . .
H64B H 0.3936 0.3730 -0.1367 0.151 Uiso 1 1 calc R U . . .
H64C H 0.3667 0.3984 -0.0977 0.151 Uiso 1 1 calc R U . . .
O5 O 0.3880(5) 0.8874(8) 0.2404(3) 0.137(5) Uani 1 1 d D . . . .
H1O5 H 0.376(7) 0.910(10) 0.217(4) 0.165 Uiso 1 1 d D U . . .
C65 C 0.4372(7) 0.9100(11) 0.2622(4) 0.137(5) Uani 1 1 d . . . . .
H65A H 0.4469 0.8820 0.2900 0.206 Uiso 1 1 calc R U . . .
H65B H 0.4376 0.9646 0.2684 0.206 Uiso 1 1 calc R U . . .
H65C H 0.4609 0.8988 0.2432 0.206 Uiso 1 1 calc R U . . .
C66 C 0.2389(6) 0.9326(7) 0.0820(4) 0.082(4) Uani 1 1 d . . . . .
H66A H 0.2434 0.9715 0.1051 0.123 Uiso 1 1 calc R U . . .
H66B H 0.2040 0.9320 0.0664 0.123 Uiso 1 1 calc R U . . .
H66C H 0.2604 0.9441 0.0611 0.123 Uiso 1 1 calc R U . . .
C67 C 0.1844(4) 0.5680(6) 0.1494(5) 0.069(4) Uani 1 1 d . . . . .
H67A H 0.1611 0.5914 0.1657 0.103 Uiso 1 1 calc R U . . .
H67B H 0.1863 0.5133 0.1553 0.103 Uiso 1 1 calc R U . . .
H67C H 0.1727 0.5766 0.1178 0.103 Uiso 1 1 calc R U . . .
C68 C 0.4490(5) 0.5592(10) 0.2064(4) 0.097(3) Uani 1 1 d . . . . .
H68A H 0.4451 0.5127 0.2227 0.146 Uiso 1 1 calc R U . . .
H68B H 0.4821 0.5809 0.2175 0.146 Uiso 1 1 calc R U . . .
H68C H 0.4454 0.5472 0.1750 0.146 Uiso 1 1 calc R U . . .
O8 O 0.4159(4) 0.6067(8) 0.2114(3) 0.097(3) Uani 1 1 d D . . . .
H1O8 H 0.417(6) 0.639(7) 0.231(4) 0.117 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ni1 Ni4 3.1196(19) . ?
Ni1 Ni2 3.1238(17) . ?
Ni1 Ni3 3.1628(16) . ?
Ni2 Ni3 3.1081(15) . ?
Ni2 Ni4 3.150(2) . ?
Ni3 Ni4 3.1048(17) . ?
Ni1 O4 2.041(6) . ?
Ni1 O1 2.045(7) . ?
Ni1 N1 2.073(9) . ?
Ni1 O5 2.105(11) . ?
Ni1 O3 2.119(7) . ?
Ni1 Br1 2.506(2) . ?
Ni2 N2 2.045(6) . ?
Ni2 O1 2.052(5) . ?
Ni2 O2 2.055(6) . ?
Ni2 O4 2.106(8) . ?
Ni2 O6 2.124(9) . ?
Ni2 Br2 2.5061(16) . ?
Ni3 O3 2.037(7) . ?
Ni3 N3 2.071(6) . ?
Ni3 O2 2.071(5) . ?
Ni3 O7 2.093(6) . ?
Ni3 O1 2.105(6) . ?
Ni3 Br3 2.5133(16) . ?
Ni4 O4 2.050(7) . ?
Ni4 O3 2.050(6) . ?
Ni4 N4 2.059(7) . ?
Ni4 O2 2.077(6) . ?
Ni4 O8 2.087(10) . ?
Ni4 Br4 2.5325(18) . ?
O1 C1 1.410(12) . ?
O2 C17 1.416(9) . ?
O3 C33 1.409(10) . ?
O4 C49 1.438(12) . ?
O6 C66 1.416(14) . ?
O6 H1O6 0.82(2) . ?
O7 C67 1.409(11) . ?
O7 H1O7 0.83(2) . ?
N1 C6 1.326(12) . ?
N1 C2 1.344(16) . ?
N2 C22 1.337(10) . ?
N2 C18 1.347(10) . ?
N3 C38 1.339(12) . ?
N3 C34 1.340(12) . ?
N4 C54 1.324(12) . ?
N4 C50 1.351(13) . ?
C1 C2 1.503(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.388(16) . ?
C3 C4 1.374(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(16) . ?
C5 C7A 1.436(17) . ?
C5 C7 1.62(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C13 1.60(2) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.49(3) . ?
C13 C15 1.55(3) . ?
C13 C16 1.56(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C13A 1.597(19) . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.49(3) . ?
C13A C15A 1.55(3) . ?
C13A C16A 1.55(3) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.511(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.388(10) . ?
C19 C20 1.382(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(10) . ?
C21 C23 1.471(10) . ?
C22 H22 0.9500 . ?
C23 C28 1.379(11) . ?
C23 C24 1.404(12) . ?
C24 C25 1.363(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(15) . ?
C26 C29 1.527(13) . ?
C27 C28 1.383(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C32 1.47(2) . ?
C29 C31 1.517(18) . ?
C29 C30 1.552(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.516(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.384(11) . ?
C35 C36 1.386(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(11) . ?
C37 C39 1.492(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(16) . ?
C39 C44 1.396(14) . ?
C40 C41 1.359(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(16) . ?
C42 C45 1.551(19) . ?
C43 C44 1.372(15) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.51(2) . ?
C45 C47 1.52(2) . ?
C45 C48 1.53(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.491(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.383(12) . ?
C51 C52 1.371(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.411(16) . ?
C52 H52 0.9500 . ?
C53 C55A 1.351(14) . ?
C53 C54 1.394(12) . ?
C53 C55 1.609(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 C61 1.466(14) . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A C61 1.761(17) . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61 C62 1.515(16) . ?
C61 C64 1.528(19) . ?
C61 C63 1.532(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O5 C65 1.437(17) . ?
O5 H1O5 0.82(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O8 1.268(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O8 H1O8 0.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O1 81.6(3) . . ?
O4 Ni1 N1 160.4(4) . . ?
O1 Ni1 N1 79.4(4) . . ?
O4 Ni1 O5 88.5(3) . . ?
O1 Ni1 O5 91.6(5) . . ?
N1 Ni1 O5 87.2(4) . . ?
O4 Ni1 O3 80.4(2) . . ?
O1 Ni1 O3 80.1(3) . . ?
N1 Ni1 O3 101.0(3) . . ?
O5 Ni1 O3 167.0(3) . . ?
O4 Ni1 Br1 100.8(2) . . ?
O1 Ni1 Br1 174.90(17) . . ?
N1 Ni1 Br1 98.5(3) . . ?
O5 Ni1 Br1 92.9(4) . . ?
O3 Ni1 Br1 95.8(2) . . ?
N2 Ni2 O1 161.8(3) . . ?
N2 Ni2 O2 80.5(2) . . ?
O1 Ni2 O2 82.7(2) . . ?
N2 Ni2 O4 104.0(3) . . ?
O1 Ni2 O4 79.9(3) . . ?
O2 Ni2 O4 80.2(2) . . ?
N2 Ni2 O6 83.4(3) . . ?
O1 Ni2 O6 90.0(3) . . ?
O2 Ni2 O6 91.2(3) . . ?
O4 Ni2 O6 167.4(2) . . ?
N2 Ni2 Br2 96.78(19) . . ?
O1 Ni2 Br2 100.47(18) . . ?
O2 Ni2 Br2 174.92(18) . . ?
O4 Ni2 Br2 96.37(19) . . ?
O6 Ni2 Br2 92.8(2) . . ?
O3 Ni3 N3 79.8(3) . . ?
O3 Ni3 O2 81.7(2) . . ?
N3 Ni3 O2 160.4(3) . . ?
O3 Ni3 O7 91.5(3) . . ?
N3 Ni3 O7 85.6(3) . . ?
O2 Ni3 O7 88.5(2) . . ?
O3 Ni3 O1 80.6(3) . . ?
N3 Ni3 O1 102.2(2) . . ?
O2 Ni3 O1 81.0(2) . . ?
O7 Ni3 O1 167.6(3) . . ?
O3 Ni3 Br3 174.89(19) . . ?
N3 Ni3 Br3 97.3(2) . . ?
O2 Ni3 Br3 101.56(17) . . ?
O7 Ni3 Br3 92.57(18) . . ?
O1 Ni3 Br3 95.9(2) . . ?
O4 Ni4 O3 81.8(2) . . ?
O4 Ni4 N4 80.5(3) . . ?
O3 Ni4 N4 161.8(3) . . ?
O4 Ni4 O2 81.0(3) . . ?
O3 Ni4 O2 81.2(2) . . ?
N4 Ni4 O2 100.0(3) . . ?
O4 Ni4 O8 94.1(4) . . ?
O3 Ni4 O8 87.0(3) . . ?
N4 Ni4 O8 90.2(3) . . ?
O2 Ni4 O8 167.7(3) . . ?
O4 Ni4 Br4 174.51(17) . . ?
O3 Ni4 Br4 102.02(19) . . ?
N4 Ni4 Br4 95.9(3) . . ?
O2 Ni4 Br4 95.64(16) . . ?
O8 Ni4 Br4 90.1(4) . . ?
C1 O1 Ni1 111.1(6) . . ?
C1 O1 Ni2 127.5(6) . . ?
Ni1 O1 Ni2 99.4(3) . . ?
C1 O1 Ni3 118.1(6) . . ?
Ni1 O1 Ni3 99.3(3) . . ?
Ni2 O1 Ni3 96.8(2) . . ?
C17 O2 Ni2 110.2(5) . . ?
C17 O2 Ni3 128.5(5) . . ?
Ni2 O2 Ni3 97.8(2) . . ?
C17 O2 Ni4 118.9(5) . . ?
Ni2 O2 Ni4 99.3(2) . . ?
Ni3 O2 Ni4 96.9(2) . . ?
C33 O3 Ni3 110.5(5) . . ?
C33 O3 Ni4 126.3(6) . . ?
Ni3 O3 Ni4 98.8(2) . . ?
C33 O3 Ni1 120.4(5) . . ?
Ni3 O3 Ni1 99.1(3) . . ?
Ni4 O3 Ni1 96.9(2) . . ?
C49 O4 Ni1 126.9(5) . . ?
C49 O4 Ni4 107.5(7) . . ?
Ni1 O4 Ni4 99.4(3) . . ?
C49 O4 Ni2 121.5(6) . . ?
Ni1 O4 Ni2 97.7(3) . . ?
Ni4 O4 Ni2 98.6(2) . . ?
C66 O6 Ni2 130.3(8) . . ?
C66 O6 H1O6 118(8) . . ?
Ni2 O6 H1O6 107(8) . . ?
C67 O7 Ni3 132.9(6) . . ?
C67 O7 H1O7 107(7) . . ?
Ni3 O7 H1O7 120(7) . . ?
C6 N1 C2 119.9(11) . . ?
C6 N1 Ni1 128.0(10) . . ?
C2 N1 Ni1 112.0(6) . . ?
C22 N2 C18 119.1(7) . . ?
C22 N2 Ni2 127.7(6) . . ?
C18 N2 Ni2 113.0(5) . . ?
C38 N3 C34 119.0(7) . . ?
C38 N3 Ni3 128.8(7) . . ?
C34 N3 Ni3 111.1(6) . . ?
C54 N4 C50 119.8(8) . . ?
C54 N4 Ni4 129.0(7) . . ?
C50 N4 Ni4 111.1(6) . . ?
O1 C1 C2 109.1(10) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 120.6(10) . . ?
N1 C2 C1 117.3(10) . . ?
C3 C2 C1 122.1(14) . . ?
C4 C3 C2 120.0(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 117.4(10) . . ?
C4 C5 C7A 117.9(14) . . ?
C6 C5 C7A 124.7(17) . . ?
C4 C5 C7 128.2(17) . . ?
C6 C5 C7 113.8(19) . . ?
N1 C6 C5 122.1(14) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C5 115(2) . . ?
C12 C7 C5 125(2) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 118.8(15) . . ?
C9 C10 C13 120.9(15) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C15 114(2) . . ?
C14 C13 C16 113(3) . . ?
C15 C13 C16 104(2) . . ?
C14 C13 C10 108.0(19) . . ?
C15 C13 C10 107(2) . . ?
C16 C13 C10 110.6(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C5 120.8(14) . . ?
C12A C7A C5 118.6(15) . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C13A 120.0(12) . . ?
C9A C10A C13A 119.9(12) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C14A C13A C15A 114(2) . . ?
C14A C13A C16A 112(3) . . ?
C15A C13A C16A 105(2) . . ?
C14A C13A C10A 108.5(17) . . ?
C15A C13A C10A 108(2) . . ?
C16A C13A C10A 109.5(17) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O2 C17 C18 110.6(6) . . ?
O2 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C19 121.2(7) . . ?
N2 C18 C17 116.5(6) . . ?
C19 C18 C17 122.3(7) . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C23 118.9(7) . . ?
C20 C21 C23 124.0(7) . . ?
N2 C22 C21 123.4(8) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C28 C23 C24 116.9(8) . . ?
C28 C23 C21 123.2(8) . . ?
C24 C23 C21 119.9(7) . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 123.0(10) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 116.3(9) . . ?
C25 C26 C29 120.6(10) . . ?
C27 C26 C29 123.2(9) . . ?
C26 C27 C28 122.0(9) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C27 121.2(9) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C32 C29 C31 107.6(13) . . ?
C32 C29 C26 114.9(12) . . ?
C31 C29 C26 109.0(9) . . ?
C32 C29 C30 109.1(14) . . ?
C31 C29 C30 108.0(13) . . ?
C26 C29 C30 108.1(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 110.4(9) . . ?
O3 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O3 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N3 C34 C35 120.9(9) . . ?
N3 C34 C33 117.1(7) . . ?
C35 C34 C33 122.1(10) . . ?
C34 C35 C36 119.6(10) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 118.0(9) . . ?
C36 C37 C39 122.0(8) . . ?
C38 C37 C39 119.9(10) . . ?
N3 C38 C37 123.1(10) . . ?
N3 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C40 C39 C44 118.0(10) . . ?
C40 C39 C37 122.6(10) . . ?
C44 C39 C37 119.4(9) . . ?
C41 C40 C39 120.5(12) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 122.3(12) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 117.3(11) . . ?
C43 C42 C45 120.8(12) . . ?
C41 C42 C45 121.9(13) . . ?
C42 C43 C44 121.1(11) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 120.8(10) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C46 C45 C47 108.7(14) . . ?
C46 C45 C48 108.7(18) . . ?
C47 C45 C48 108.7(13) . . ?
C46 C45 C42 111.3(13) . . ?
C47 C45 C42 108.4(15) . . ?
C48 C45 C42 110.9(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C49 C50 109.2(7) . . ?
O4 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
O4 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
N4 C50 C51 119.6(10) . . ?
N4 C50 C49 117.1(8) . . ?
C51 C50 C49 123.2(10) . . ?
C52 C51 C50 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.5(8) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C55A C53 C54 129.3(12) . . ?
C55A C53 C52 115.3(10) . . ?
C54 C53 C52 114.9(10) . . ?
C54 C53 C55 117.9(10) . . ?
C52 C53 C55 127.2(8) . . ?
N4 C54 C53 124.6(10) . . ?
N4 C54 H54 117.7 . . ?
C53 C54 H54 117.7 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C53 114.8(7) . . ?
C60 C55 C53 125.0(7) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C61 114.7(8) . . ?
C59 C58 C61 125.1(8) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C53 C55A C56A 123.5(11) . . ?
C53 C55A C60A 116.0(11) . . ?
C56A C55A C60A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A C61 133.8(10) . . ?
C59A C58A C61 106.2(10) . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C58 C61 C62 109.7(10) . . ?
C58 C61 C64 106.1(9) . . ?
C62 C61 C64 108.2(13) . . ?
C58 C61 C63 115.6(13) . . ?
C62 C61 C63 108.8(10) . . ?
C64 C61 C63 108.1(10) . . ?
C62 C61 C58A 110.7(10) . . ?
C64 C61 C58A 119.1(11) . . ?
C63 C61 C58A 101.4(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 O5 Ni1 128.2(13) . . ?
C65 O5 H1O5 116(10) . . ?
Ni1 O5 H1O5 107(10) . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C67 H67A 109.5 . . ?
O7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C68 O8 Ni4 129.8(9) . . ?
C68 O8 H1O8 128(10) . . ?
Ni4 O8 H1O8 99(10) . . ?

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
O6 H1O6 Br3 0.82(2) 2.32(3) 3.135(6) 172(11) .
O7 H1O7 Br4 0.83(2) 2.41(4) 3.190(6) 157(9) .
O5 H1O5 Br2 0.82(2) 2.36(7) 3.151(11) 162(20) .
O8 H1O8 Br1 0.83(2) 2.34(3) 3.157(12) 174(17) .

_refine_diff_density_max         2.740
_refine_diff_density_min         -3.476
_refine_diff_density_rms         0.158

_shelxl_version_number           2013-2


