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

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

data_co5-iii
_database_code_depnum_ccdc_archive 'CCDC 1487791'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H118 Co5 N6 O20'
_chemical_formula_weight         1538.25

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.2428(4)
_cell_length_b                   16.7140(3)
_cell_length_c                   16.7757(4)
_cell_angle_alpha                96.7233(18)
_cell_angle_beta                 99.379(2)
_cell_angle_gamma                113.656(2)
_cell_volume                     3782.89(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.90(14)
_cell_measurement_reflns_used    12803
_cell_measurement_theta_min      2.7410
_cell_measurement_theta_max      24.7070

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1630
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.2364
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 20.9246
_diffrn_reflns_number            70202
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.03
_reflns_number_total             13288
_reflns_number_gt                8889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+8.4205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13288
_refine_ls_number_parameters     831
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.00026(6) 0.01652(4) 0.23136(4) 0.0392(2) Uani 1 1 d . . .
Co2 Co 1.20151(5) 0.16024(4) 0.25333(4) 0.03475(19) Uani 1 1 d . . .
Co3 Co 1.24924(5) 0.35685(4) 0.29504(4) 0.02839(17) Uani 1 1 d . . .
Co4 Co 1.16654(5) 0.49298(4) 0.31195(4) 0.03068(18) Uani 1 1 d . . .
Co5 Co 0.95640(5) 0.44953(5) 0.24716(5) 0.0432(2) Uani 1 1 d . . .
N1 N 0.9798(5) -0.0747(3) 0.3188(3) 0.0716(19) Uani 1 1 d . . .
O1N1 O 1.1451(3) 0.0506(2) 0.2883(2) 0.0482(11) Uani 1 1 d . . .
O2N1 O 0.9765(3) -0.1059(2) 0.1491(2) 0.0508(10) Uani 1 1 d . . .
C1N1 C 1.0796(5) -0.0544(4) 0.3674(4) 0.0677(19) Uani 1 1 d U . .
H1NA H 1.1031 -0.0964 0.3423 0.081 Uiso 1 1 calc R . .
H1NB H 1.0757 -0.0633 0.4242 0.081 Uiso 1 1 calc R . .
C2N1 C 1.1531(5) 0.0406(4) 0.3707(4) 0.068(2) Uani 1 1 d . . .
H2NA H 1.1369 0.0840 0.4033 0.081 Uiso 1 1 calc R . .
H2NB H 1.2207 0.0499 0.3960 0.081 Uiso 1 1 calc R . .
C3N1 C 0.9330(7) -0.1666(4) 0.2685(5) 0.091(3) Uani 1 1 d U . .
H3NA H 0.8615 -0.1851 0.2490 0.109 Uiso 1 1 calc R . .
H3NB H 0.9417 -0.2082 0.3030 0.109 Uiso 1 1 calc R . .
C4N1 C 0.9777(6) -0.1719(4) 0.1953(5) 0.081(3) Uani 1 1 d . . .
H4NA H 1.0465 -0.1631 0.2147 0.098 Uiso 1 1 calc R . .
H4NB H 0.9404 -0.2318 0.1594 0.098 Uiso 1 1 calc R . .
C5N1 C 0.9209(7) -0.0641(5) 0.3777(5) 0.099(3) Uani 1 1 d . . .
H5NA H 0.9590 -0.0055 0.4156 0.118 Uiso 1 1 calc R . .
H5NB H 0.9112 -0.1106 0.4112 0.118 Uiso 1 1 calc R . .
C6N1 C 0.8214(6) -0.0702(5) 0.3385(4) 0.087(3) Uani 1 1 d U . .
H6NA H 0.7839 -0.1277 0.2988 0.105 Uiso 1 1 calc R . .
H6NB H 0.8307 -0.0218 0.3073 0.105 Uiso 1 1 calc R . .
C7N1 C 0.7616(7) -0.0632(7) 0.4008(5) 0.132(5) Uani 1 1 d . . .
H7NA H 0.7570 -0.1082 0.4354 0.158 Uiso 1 1 calc R . .
H7NB H 0.7957 -0.0034 0.4373 0.158 Uiso 1 1 calc R . .
C8N1 C 0.6593(8) -0.0779(8) 0.3592(6) 0.141(5) Uani 1 1 d . . .
H8NA H 0.6222 -0.0751 0.4010 0.212 Uiso 1 1 calc R . .
H8NB H 0.6258 -0.1366 0.3222 0.212 Uiso 1 1 calc R . .
H8NC H 0.6636 -0.0315 0.3272 0.212 Uiso 1 1 calc R . .
N2 N 1.2635(3) 0.1103(3) 0.1785(3) 0.0443(12) Uani 1 1 d . . .
O1N2 O 1.2518(2) 0.2637(2) 0.2095(2) 0.0297(8) Uani 1 1 d . . .
O2N2 O 1.0846(2) 0.1064(2) 0.17019(19) 0.0287(7) Uani 1 1 d . . .
C1N2 C 1.3203(4) 0.1836(3) 0.1381(4) 0.0438(14) Uani 1 1 d . . .
H1NC H 1.3831 0.1811 0.1334 0.053 Uiso 1 1 calc R . .
H1ND H 1.2820 0.1759 0.0819 0.053 Uiso 1 1 calc R . .
C2N2 C 1.3409(4) 0.2719(3) 0.1882(4) 0.0382(13) Uani 1 1 d . . .
H2NC H 1.3932 0.2875 0.2385 0.046 Uiso 1 1 calc R . .
H2ND H 1.3627 0.3191 0.1557 0.046 Uiso 1 1 calc R . .
C3N2 C 1.1781(4) 0.0380(4) 0.1169(4) 0.0476(15) Uani 1 1 d . . .
H3NC H 1.1513 -0.0162 0.1402 0.057 Uiso 1 1 calc R . .
H3ND H 1.1991 0.0228 0.0666 0.057 Uiso 1 1 calc R . .
C4N2 C 1.1008(4) 0.0719(4) 0.0959(3) 0.0383(13) Uani 1 1 d . . .
H4NC H 1.1234 0.1192 0.0635 0.046 Uiso 1 1 calc R . .
H4ND H 1.0389 0.0227 0.0624 0.046 Uiso 1 1 calc R . .
C5N2 C 1.3267(4) 0.0737(4) 0.2228(5) 0.067(2) Uani 1 1 d . . .
H5NC H 1.2898 0.0362 0.2585 0.080 Uiso 1 1 calc R . .
H5ND H 1.3853 0.1240 0.2594 0.080 Uiso 1 1 calc R . .
C6N2 C 1.3619(5) 0.0177(4) 0.1682(6) 0.095(3) Uani 1 1 d . . .
H6NC H 1.3038 -0.0356 0.1348 0.114 Uiso 1 1 calc R . .
H6ND H 1.3950 0.0533 0.1297 0.114 Uiso 1 1 calc R . .
C7N2 C 1.4312(8) -0.0118(8) 0.2160(8) 0.123(3) Uani 1 1 d U . .
C8N2 C 1.3897(11) -0.0719(10) 0.2600(9) 0.094(4) Uani 0.633(12) 1 d P . .
C9N2 C 1.4631(19) -0.0727(17) 0.2253(16) 0.094(4) Uani 0.367(12) 1 d P . .
N3 N 1.2090(3) 0.5898(3) 0.4095(3) 0.0425(12) Uani 1 1 d . . .
O1N3 O 1.0479(3) 0.4369(2) 0.3448(2) 0.0403(9) Uani 1 1 d . . .
O2N3 O 1.2311(3) 0.4418(2) 0.3790(2) 0.0351(8) Uani 1 1 d . . .
C1N3 C 1.1160(4) 0.5768(4) 0.4362(4) 0.062(2) Uani 1 1 d . . .
H1NE H 1.0798 0.6036 0.4026 0.075 Uiso 1 1 calc R . .
H1NF H 1.1313 0.6059 0.4949 0.075 Uiso 1 1 calc R . .
C2N3 C 1.0547(5) 0.4782(4) 0.4248(4) 0.0560(18) Uani 1 1 d . . .
H2NE H 1.0854 0.4536 0.4659 0.067 Uiso 1 1 calc R . .
H2NF H 0.9881 0.4667 0.4328 0.067 Uiso 1 1 calc R . .
C3N3 C 1.2770(5) 0.5744(4) 0.4735(4) 0.0559(17) Uani 1 1 d . . .
H3NE H 1.2423 0.5498 0.5162 0.067 Uiso 1 1 calc R . .
H3NF H 1.3337 0.6320 0.5005 0.067 Uiso 1 1 calc R . .
C4N3 C 1.3138(5) 0.5111(4) 0.4369(4) 0.0497(15) Uani 1 1 d . . .
H4NE H 1.3665 0.5421 0.4088 0.060 Uiso 1 1 calc R . .
H4NF H 1.3404 0.4863 0.4803 0.060 Uiso 1 1 calc R . .
C5N3 C 1.2565(5) 0.6796(3) 0.3897(4) 0.0543(17) Uani 1 1 d . . .
H5NE H 1.2142 0.6816 0.3392 0.065 Uiso 1 1 calc R . .
H5NF H 1.3200 0.6869 0.3767 0.065 Uiso 1 1 calc R . .
C6N3 C 1.2761(5) 0.7589(4) 0.4562(5) 0.078(3) Uani 1 1 d . . .
H6NE H 1.2136 0.7525 0.4709 0.093 Uiso 1 1 calc R . .
H6NF H 1.3216 0.7603 0.5063 0.093 Uiso 1 1 calc R . .
C7N3 C 1.3206(6) 0.8448(4) 0.4261(6) 0.092(3) Uani 1 1 d . . .
H7NE H 1.3807 0.8484 0.4082 0.111 Uiso 1 1 calc R . .
H7NF H 1.2734 0.8433 0.3772 0.111 Uiso 1 1 calc R . .
C8N3 C 1.3464(9) 0.9249(6) 0.4870(8) 0.153(5) Uani 1 1 d . . .
H8NG H 1.3727 0.9774 0.4623 0.229 Uiso 1 1 calc R . .
H8NH H 1.3963 0.9291 0.5344 0.229 Uiso 1 1 calc R . .
H8NI H 1.2876 0.9220 0.5054 0.229 Uiso 1 1 calc R . .
N4 N 0.9208(4) 0.5150(3) 0.1476(4) 0.0583(15) Uani 1 1 d . . .
O1N4 O 1.0948(3) 0.5445(2) 0.2510(3) 0.0419(9) Uani 1 1 d . . .
O2N4 O 0.9113(3) 0.5412(3) 0.3137(3) 0.0779(16) Uani 1 1 d . . .
C1N4 C 1.0179(4) 0.5887(4) 0.1447(5) 0.063(2) Uani 1 1 d . . .
H1NG H 1.0287 0.6446 0.1808 0.076 Uiso 1 1 calc R . .
H1NH H 1.0162 0.5990 0.0876 0.076 Uiso 1 1 calc R . .
C2N4 C 1.1021(4) 0.5641(4) 0.1728(4) 0.0490(16) Uani 1 1 d . . .
H2NG H 1.0959 0.5117 0.1341 0.059 Uiso 1 1 calc R . .
H2NH H 1.1662 0.6145 0.1758 0.059 Uiso 1 1 calc R . .
C3N4 C 0.8546(5) 0.5519(5) 0.1730(6) 0.080(3) Uani 1 1 d . . .
H3NG H 0.7876 0.5032 0.1637 0.096 Uiso 1 1 calc R . .
H3NH H 0.8508 0.5952 0.1387 0.096 Uiso 1 1 calc R . .
C4N4 C 0.8896(5) 0.5973(5) 0.2622(7) 0.089(3) Uani 1 1 d U . .
H4NG H 0.9495 0.6535 0.2693 0.107 Uiso 1 1 calc R . .
H4NH H 0.8382 0.6125 0.2796 0.107 Uiso 1 1 calc R . .
C5N4 C 0.8763(5) 0.4556(4) 0.0657(5) 0.0630(19) Uani 1 1 d . . .
H5NG H 0.9271 0.4405 0.0469 0.076 Uiso 1 1 calc R . .
H5NH H 0.8571 0.4889 0.0265 0.076 Uiso 1 1 calc R . .
C6N4 C 0.7875(5) 0.3700(4) 0.0612(5) 0.0620(19) Uani 1 1 d . . .
H6NG H 0.8024 0.3407 0.1061 0.074 Uiso 1 1 calc R . .
H6NH H 0.7318 0.3837 0.0694 0.074 Uiso 1 1 calc R . .
C7N4 C 0.7580(6) 0.3072(5) -0.0203(5) 0.077(2) Uani 1 1 d . . .
H7NG H 0.8141 0.2943 -0.0290 0.093 Uiso 1 1 calc R . .
H7NH H 0.7421 0.3362 -0.0652 0.093 Uiso 1 1 calc R . .
C8N4 C 0.6705(7) 0.2211(6) -0.0245(6) 0.119(4) Uani 1 1 d . . .
H8NJ H 0.6527 0.1825 -0.0788 0.178 Uiso 1 1 calc R . .
H8NK H 0.6148 0.2336 -0.0159 0.178 Uiso 1 1 calc R . .
H8NL H 0.6868 0.1910 0.0184 0.178 Uiso 1 1 calc R . .
O1B1 O 0.8648(3) -0.0027(2) 0.1698(2) 0.0442(9) Uani 1 1 d . . .
O2B1 O 0.8043(3) -0.1323(3) 0.0803(2) 0.0493(10) Uani 1 1 d . . .
C1B1 C 0.7970(4) -0.0658(4) 0.1163(4) 0.0461(15) Uani 1 1 d . . .
C2B1 C 0.6994(6) -0.0586(5) 0.0920(5) 0.078(2) Uani 1 1 d U . .
H2BA H 0.6900 -0.0673 0.0306 0.093 Uiso 1 1 calc R . .
C3B1 C 0.6152(6) -0.1396(7) 0.0996(8) 0.139(5) Uani 1 1 d . . .
H3BA H 0.5539 -0.1333 0.0832 0.208 Uiso 1 1 calc R . .
H3BB H 0.6239 -0.1473 0.1569 0.208 Uiso 1 1 calc R . .
H3BC H 0.6119 -0.1919 0.0637 0.208 Uiso 1 1 calc R . .
C4B1 C 0.7008(10) 0.0247(9) 0.1104(9) 0.165(5) Uani 1 1 d U . .
H4BA H 0.6345 0.0204 0.0912 0.247 Uiso 1 1 calc R . .
H4BB H 0.7462 0.0658 0.0829 0.247 Uiso 1 1 calc R . .
H4BC H 0.7226 0.0471 0.1702 0.247 Uiso 1 1 calc R . .
O1B2 O 1.0022(3) 0.1178(2) 0.3169(2) 0.0483(10) Uani 1 1 d . . .
O2B2 O 1.1479(3) 0.2266(2) 0.3165(2) 0.0354(8) Uani 1 1 d . . .
C1B2 C 1.0663(4) 0.1957(3) 0.3401(3) 0.0405(14) Uani 1 1 d . . .
C2B2 C 1.0551(5) 0.2600(4) 0.4041(4) 0.0586(19) Uani 1 1 d . . .
H2BB H 1.0697 0.3169 0.3839 0.070 Uiso 1 1 calc R . .
C3B2 C 1.1319(8) 0.2802(5) 0.4844(4) 0.106(3) Uani 1 1 d . . .
H3BD H 1.1256 0.3224 0.5263 0.158 Uiso 1 1 calc R . .
H3BE H 1.1981 0.3063 0.4741 0.158 Uiso 1 1 calc R . .
H3BF H 1.1210 0.2248 0.5041 0.158 Uiso 1 1 calc R . .
C4B2 C 0.9533(7) 0.2255(6) 0.4163(7) 0.137(5) Uani 1 1 d . . .
H4BD H 0.9072 0.2147 0.3638 0.206 Uiso 1 1 calc R . .
H4BE H 0.9480 0.2694 0.4570 0.206 Uiso 1 1 calc R . .
H4BF H 0.9373 0.1695 0.4361 0.206 Uiso 1 1 calc R . .
O1B3 O 1.3132(3) 0.2011(2) 0.3456(2) 0.0510(11) Uani 1 1 d . . .
O2B3 O 1.3579(3) 0.3484(2) 0.3794(2) 0.0450(10) Uani 1 1 d . . .
C1B3 C 1.3638(4) 0.2779(4) 0.3911(4) 0.0520(17) Uani 1 1 d . . .
C2B3 C 1.4398(5) 0.2857(4) 0.4665(5) 0.074(2) Uani 1 1 d . . .
H2BC H 1.5043 0.3346 0.4651 0.089 Uiso 1 1 calc R . .
C3B3 C 1.4542(5) 0.2018(4) 0.4686(5) 0.079(2) Uani 1 1 d . . .
H3BG H 1.5039 0.2111 0.5181 0.118 Uiso 1 1 calc R . .
H3BH H 1.4761 0.1871 0.4194 0.118 Uiso 1 1 calc R . .
H3BI H 1.3918 0.1527 0.4695 0.118 Uiso 1 1 calc R . .
C4B3 C 1.4108(8) 0.3124(6) 0.5423(5) 0.113(4) Uani 1 1 d . . .
H4BG H 1.4025 0.3674 0.5399 0.169 Uiso 1 1 calc R . .
H4BH H 1.4621 0.3226 0.5910 0.169 Uiso 1 1 calc R . .
H4BI H 1.3486 0.2648 0.5460 0.169 Uiso 1 1 calc R . .
O1B4 O 1.3480(2) 0.4613(2) 0.2543(2) 0.0287(8) Uani 1 1 d . . .
O2B4 O 1.2794(2) 0.5573(2) 0.2699(2) 0.0282(8) Uani 1 1 d . . .
C1B4 C 1.3416(3) 0.5329(3) 0.2474(3) 0.0271(11) Uani 1 1 d . . .
C2B4 C 1.4156(4) 0.5964(3) 0.2069(3) 0.0319(12) Uani 1 1 d . . .
H2BD H 1.4814 0.5979 0.2292 0.038 Uiso 1 1 calc R . .
C3B4 C 1.4256(4) 0.6915(3) 0.2250(4) 0.0394(13) Uani 1 1 d . . .
H3BJ H 1.4453 0.7142 0.2847 0.059 Uiso 1 1 calc R . .
H3BK H 1.3622 0.6921 0.2030 0.059 Uiso 1 1 calc R . .
H3BL H 1.4756 0.7294 0.1989 0.059 Uiso 1 1 calc R . .
C4B4 C 1.3862(5) 0.5572(4) 0.1153(4) 0.0520(16) Uani 1 1 d . . .
H4BJ H 1.3815 0.4965 0.1067 0.078 Uiso 1 1 calc R . .
H4BK H 1.4358 0.5942 0.0883 0.078 Uiso 1 1 calc R . .
H4BL H 1.3222 0.5557 0.0917 0.078 Uiso 1 1 calc R . .
O1B5 O 1.1341(2) 0.38813(19) 0.22950(19) 0.0251(7) Uani 1 1 d . . .
O2B5 O 0.9791(2) 0.3588(2) 0.1677(2) 0.0332(8) Uani 1 1 d . . .
C1B5 C 1.0536(4) 0.3435(3) 0.1732(3) 0.0270(11) Uani 1 1 d . . .
C2B5 C 1.0551(4) 0.2718(3) 0.1108(3) 0.0298(11) Uani 1 1 d . . .
H2BE H 1.0865 0.2386 0.1414 0.036 Uiso 1 1 calc R . .
C3B5 C 0.9531(4) 0.2052(4) 0.0637(4) 0.0621(19) Uani 1 1 d . . .
H3BM H 0.9143 0.1782 0.1027 0.093 Uiso 1 1 calc R . .
H3BN H 0.9580 0.1585 0.0260 0.093 Uiso 1 1 calc R . .
H3BO H 0.9209 0.2356 0.0320 0.093 Uiso 1 1 calc R . .
C4B5 C 1.1200(5) 0.3160(4) 0.0545(4) 0.0547(17) Uani 1 1 d . . .
H4BM H 1.1852 0.3580 0.0877 0.082 Uiso 1 1 calc R . .
H4BN H 1.0903 0.3481 0.0227 0.082 Uiso 1 1 calc R . .
H4BO H 1.1264 0.2704 0.0166 0.082 Uiso 1 1 calc R . .
O1B6 O 0.8284(3) 0.3498(3) 0.2551(3) 0.0607(12) Uani 1 1 d . . .
O2B6 O 0.7612(3) 0.4152(4) 0.3332(3) 0.0686(13) Uani 1 1 d . . .
C1B6 C 0.7618(4) 0.3491(5) 0.2907(4) 0.0626(19) Uani 1 1 d . . .
C2B6 C 0.6749(6) 0.2580(7) 0.2824(6) 0.100(3) Uani 1 1 d D . .
C3B6 C 0.6138(7) 0.2326(7) 0.1902(7) 0.089(4) Uani 0.770(10) 1 d P . .
C4B6 C 0.593(2) 0.257(2) 0.295(2) 0.089(4) Uani 0.230(10) 1 d P . .
C5B6 C 0.7053(11) 0.1877(12) 0.3045(14) 0.190(10) Uani 0.770(10) 1 d P . .
C6B6 C 0.696(4) 0.185(2) 0.235(3) 0.190(10) Uani 0.230(10) 1 d PD . .
N1S N 1.5667(5) 0.4339(4) 0.1267(5) 0.082(2) Uani 1 1 d . . .
C11S C 1.5747(5) 0.4558(4) 0.1969(6) 0.064(2) Uani 1 1 d . . .
C12S C 1.5849(5) 0.4838(4) 0.2853(4) 0.0592(17) Uani 1 1 d . . .
N2S N 0.6819(5) -0.3184(4) 0.2120(5) 0.081(2) Uani 1 1 d . . .
C21S C 0.6701(5) -0.3355(4) 0.1412(6) 0.066(2) Uani 1 1 d . . .
C22S C 0.6552(6) -0.3567(5) 0.0519(5) 0.075(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1B1 2.032(4) . ?
Co1 O2N2 2.051(3) . ?
Co1 O1N1 2.070(4) . ?
Co1 O1B2 2.075(4) . ?
Co1 O2N1 2.192(4) . ?
Co1 N1 2.205(5) . ?
Co1 Co2 2.9710(10) . ?
Co2 O2N2 1.881(3) . ?
Co2 O1N2 1.881(3) . ?
Co2 O1N1 1.895(3) . ?
Co2 O1B3 1.929(3) . ?
Co2 O2B2 1.937(4) . ?
Co2 N2 1.984(5) . ?
Co3 O1N2 2.007(3) . ?
Co3 O2N3 2.013(3) . ?
Co3 O2B3 2.058(3) . ?
Co3 O1B4 2.070(3) . ?
Co3 O1B5 2.192(3) . ?
Co3 O2B2 2.218(3) . ?
Co4 O2N3 1.871(4) . ?
Co4 O1N3 1.881(3) . ?
Co4 O1N4 1.892(4) . ?
Co4 O2B4 1.924(3) . ?
Co4 O1B5 1.935(3) . ?
Co4 N3 1.977(4) . ?
Co4 Co5 2.9635(10) . ?
Co5 O1B6 2.032(4) . ?
Co5 O1N4 2.055(4) . ?
Co5 O1N3 2.061(4) . ?
Co5 O2B5 2.073(3) . ?
Co5 O2N4 2.182(4) . ?
Co5 N4 2.211(6) . ?
N1 C5N1 1.480(11) . ?
N1 C3N1 1.484(8) . ?
N1 C1N1 1.487(9) . ?
O1N1 C2N1 1.404(7) . ?
O2N1 C4N1 1.425(7) . ?
C1N1 C2N1 1.520(8) . ?
C3N1 C4N1 1.508(12) . ?
C5N1 C6N1 1.510(12) . ?
C6N1 C7N1 1.517(12) . ?
C7N1 C8N1 1.509(14) . ?
N2 C5N2 1.484(7) . ?
N2 C3N2 1.494(7) . ?
N2 C1N2 1.498(7) . ?
O1N2 C2N2 1.418(6) . ?
O2N2 C4N2 1.412(6) . ?
C1N2 C2N2 1.494(7) . ?
C3N2 C4N2 1.510(7) . ?
C5N2 C6N2 1.537(10) . ?
C6N2 C7N2 1.496(12) . ?
C7N2 C9N2 1.31(2) . ?
C7N2 C8N2 1.331(16) . ?
C8N2 C9N2 1.35(3) . ?
N3 C5N3 1.487(7) . ?
N3 C3N3 1.487(8) . ?
N3 C1N3 1.498(7) . ?
O1N3 C2N3 1.402(6) . ?
O2N3 C4N3 1.428(6) . ?
C1N3 C2N3 1.503(8) . ?
C3N3 C4N3 1.499(8) . ?
C5N3 C6N3 1.522(8) . ?
C6N3 C7N3 1.509(10) . ?
C7N3 C8N3 1.455(11) . ?
N4 C3N4 1.469(8) . ?
N4 C5N4 1.473(9) . ?
N4 C1N4 1.513(7) . ?
O1N4 C2N4 1.400(7) . ?
O2N4 C4N4 1.442(10) . ?
C1N4 C2N4 1.519(7) . ?
C3N4 C4N4 1.500(12) . ?
C5N4 C6N4 1.508(9) . ?
C6N4 C7N4 1.503(10) . ?
C7N4 C8N4 1.503(11) . ?
O1B1 C1B1 1.260(7) . ?
O2B1 C1B1 1.256(7) . ?
C1B1 C2B1 1.533(9) . ?
C2B1 C4B1 1.383(13) . ?
C2B1 C3B1 1.482(11) . ?
O1B2 C1B2 1.241(6) . ?
O2B2 C1B2 1.290(6) . ?
C1B2 C2B2 1.508(8) . ?
C2B2 C4B2 1.483(10) . ?
C2B2 C3B2 1.537(10) . ?
O1B3 C1B3 1.269(6) . ?
O2B3 C1B3 1.251(6) . ?
C1B3 C2B3 1.524(8) . ?
C2B3 C4B3 1.492(12) . ?
C2B3 C3B3 1.507(9) . ?
O1B4 C1B4 1.257(5) . ?
O2B4 C1B4 1.264(5) . ?
C1B4 C2B4 1.522(6) . ?
C2B4 C4B4 1.515(8) . ?
C2B4 C3B4 1.524(7) . ?
O1B5 C1B5 1.295(6) . ?
O2B5 C1B5 1.252(6) . ?
C1B5 C2B5 1.506(6) . ?
C2B5 C3B5 1.511(7) . ?
C2B5 C4B5 1.516(7) . ?
O1B6 C1B6 1.256(7) . ?
O2B6 C1B6 1.247(8) . ?
C1B6 C2B6 1.538(10) . ?
C2B6 C4B6 1.29(4) . ?
C2B6 C5B6 1.490(18) . ?
C2B6 C6B6 1.540(2) . ?
C2B6 C3B6 1.581(14) . ?
C3B6 C4B6 1.86(5) . ?
C3B6 C6B6 1.84(5) . ?
C5B6 C6B6 1.14(4) . ?
N1S C11S 1.164(10) . ?
C11S C12S 1.465(11) . ?
N2S C21S 1.156(9) . ?
C21S C22S 1.456(11) . ?

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
O1B1 Co1 O2N2 99.00(14) . . ?
O1B1 Co1 O1N1 172.78(14) . . ?
O2N2 Co1 O1N1 74.16(13) . . ?
O1B1 Co1 O1B2 89.07(16) . . ?
O2N2 Co1 O1B2 91.70(13) . . ?
O1N1 Co1 O1B2 88.83(16) . . ?
O1B1 Co1 O2N1 86.63(15) . . ?
O2N2 Co1 O2N1 97.98(14) . . ?
O1N1 Co1 O2N1 96.51(15) . . ?
O1B2 Co1 O2N1 169.91(15) . . ?
O1B1 Co1 N1 107.8(2) . . ?
O2N2 Co1 N1 152.8(2) . . ?
O1N1 Co1 N1 79.17(19) . . ?
O1B2 Co1 N1 92.8(2) . . ?
O2N1 Co1 N1 79.85(19) . . ?
O1B1 Co1 Co2 133.49(11) . . ?
O2N2 Co1 Co2 38.83(9) . . ?
O1N1 Co1 Co2 39.29(9) . . ?
O1B2 Co1 Co2 77.09(11) . . ?
O2N1 Co1 Co2 112.37(11) . . ?
N1 Co1 Co2 116.89(15) . . ?
O2N2 Co2 O1N2 93.50(14) . . ?
O2N2 Co2 O1N1 82.28(14) . . ?
O1N2 Co2 O1N1 175.16(15) . . ?
O2N2 Co2 O1B3 171.89(15) . . ?
O1N2 Co2 O1B3 94.57(15) . . ?
O1N1 Co2 O1B3 89.68(15) . . ?
O2N2 Co2 O2B2 91.67(14) . . ?
O1N2 Co2 O2B2 83.86(14) . . ?
O1N1 Co2 O2B2 98.58(16) . . ?
O1B3 Co2 O2B2 88.50(16) . . ?
O2N2 Co2 N2 87.80(16) . . ?
O1N2 Co2 N2 86.05(16) . . ?
O1N1 Co2 N2 91.39(18) . . ?
O1B3 Co2 N2 93.45(19) . . ?
O2B2 Co2 N2 169.85(16) . . ?
O2N2 Co2 Co1 43.11(10) . . ?
O1N2 Co2 Co1 133.14(10) . . ?
O1N1 Co2 Co1 43.76(11) . . ?
O1B3 Co2 Co1 129.04(12) . . ?
O2B2 Co2 Co1 81.45(10) . . ?
N2 Co2 Co1 104.82(13) . . ?
O1N2 Co3 O2N3 173.81(14) . . ?
O1N2 Co3 O2B3 91.35(14) . . ?
O2N3 Co3 O2B3 92.15(15) . . ?
O1N2 Co3 O1B4 93.31(13) . . ?
O2N3 Co3 O1B4 91.58(13) . . ?
O2B3 Co3 O1B4 93.48(14) . . ?
O1N2 Co3 O1B5 102.13(12) . . ?
O2N3 Co3 O1B5 74.36(13) . . ?
O2B3 Co3 O1B5 166.50(14) . . ?
O1B4 Co3 O1B5 86.53(12) . . ?
O1N2 Co3 O2B2 74.11(13) . . ?
O2N3 Co3 O2B2 100.97(13) . . ?
O2B3 Co3 O2B2 86.93(13) . . ?
O1B4 Co3 O2B2 167.43(13) . . ?
O1B5 Co3 O2B2 96.00(12) . . ?
O2N3 Co4 O1N3 93.01(16) . . ?
O2N3 Co4 O1N4 175.09(15) . . ?
O1N3 Co4 O1N4 82.78(16) . . ?
O2N3 Co4 O2B4 94.28(14) . . ?
O1N3 Co4 O2B4 172.70(16) . . ?
O1N4 Co4 O2B4 89.92(14) . . ?
O2N3 Co4 O1B5 83.92(13) . . ?
O1N3 Co4 O1B5 91.34(14) . . ?
O1N4 Co4 O1B5 98.67(15) . . ?
O2B4 Co4 O1B5 89.62(13) . . ?
O2N3 Co4 N3 86.19(18) . . ?
O1N3 Co4 N3 87.97(16) . . ?
O1N4 Co4 N3 91.10(19) . . ?
O2B4 Co4 N3 92.32(16) . . ?
O1B5 Co4 N3 170.04(18) . . ?
O2N3 Co4 Co5 133.48(11) . . ?
O1N3 Co4 Co5 43.61(12) . . ?
O1N4 Co4 Co5 43.45(11) . . ?
O2B4 Co4 Co5 129.51(10) . . ?
O1B5 Co4 Co5 81.84(10) . . ?
N3 Co4 Co5 104.27(14) . . ?
O1B6 Co5 O1N4 172.42(19) . . ?
O1B6 Co5 O1N3 97.86(17) . . ?
O1N4 Co5 O1N3 74.62(15) . . ?
O1B6 Co5 O2B5 89.32(15) . . ?
O1N4 Co5 O2B5 89.82(13) . . ?
O1N3 Co5 O2B5 90.45(13) . . ?
O1B6 Co5 O2N4 86.89(17) . . ?
O1N4 Co5 O2N4 95.12(15) . . ?
O1N3 Co5 O2N4 99.04(18) . . ?
O2B5 Co5 O2N4 170.17(17) . . ?
O1B6 Co5 N4 107.5(2) . . ?
O1N4 Co5 N4 80.05(17) . . ?
O1N3 Co5 N4 154.40(17) . . ?
O2B5 Co5 N4 93.16(17) . . ?
O2N4 Co5 N4 79.4(2) . . ?
O1B6 Co5 Co4 133.30(14) . . ?
O1N4 Co5 Co4 39.30(10) . . ?
O1N3 Co5 Co4 39.00(9) . . ?
O2B5 Co5 Co4 77.33(10) . . ?
O2N4 Co5 Co4 111.75(12) . . ?
N4 Co5 Co4 117.62(13) . . ?
C5N1 N1 C3N1 110.9(6) . . ?
C5N1 N1 C1N1 107.7(6) . . ?
C3N1 N1 C1N1 110.6(6) . . ?
C5N1 N1 Co1 114.3(5) . . ?
C3N1 N1 Co1 106.7(4) . . ?
C1N1 N1 Co1 106.7(4) . . ?
C2N1 O1N1 Co2 125.2(3) . . ?
C2N1 O1N1 Co1 110.7(4) . . ?
Co2 O1N1 Co1 96.95(15) . . ?
C4N1 O2N1 Co1 110.5(4) . . ?
N1 C1N1 C2N1 112.2(5) . . ?
O1N1 C2N1 C1N1 105.3(5) . . ?
N1 C3N1 C4N1 111.0(6) . . ?
O2N1 C4N1 C3N1 111.1(6) . . ?
N1 C5N1 C6N1 114.9(6) . . ?
C5N1 C6N1 C7N1 113.1(7) . . ?
C8N1 C7N1 C6N1 111.7(7) . . ?
C5N2 N2 C3N2 110.7(4) . . ?
C5N2 N2 C1N2 112.0(5) . . ?
C3N2 N2 C1N2 110.7(5) . . ?
C5N2 N2 Co2 112.1(4) . . ?
C3N2 N2 Co2 103.9(3) . . ?
C1N2 N2 Co2 107.0(3) . . ?
C2N2 O1N2 Co2 108.5(3) . . ?
C2N2 O1N2 Co3 121.3(3) . . ?
Co2 O1N2 Co3 102.47(16) . . ?
C4N2 O2N2 Co2 111.2(3) . . ?
C4N2 O2N2 Co1 117.4(3) . . ?
Co2 O2N2 Co1 98.06(14) . . ?
C2N2 C1N2 N2 109.7(5) . . ?
O1N2 C2N2 C1N2 106.9(4) . . ?
N2 C3N2 C4N2 107.6(4) . . ?
O2N2 C4N2 C3N2 108.5(4) . . ?
N2 C5N2 C6N2 115.9(6) . . ?
C7N2 C6N2 C5N2 113.6(8) . . ?
C9N2 C7N2 C8N2 61.4(12) . . ?
C9N2 C7N2 C6N2 149.5(16) . . ?
C8N2 C7N2 C6N2 114.1(11) . . ?
C7N2 C8N2 C9N2 58.4(12) . . ?
C7N2 C9N2 C8N2 60.2(12) . . ?
C5N3 N3 C3N3 111.5(5) . . ?
C5N3 N3 C1N3 111.0(5) . . ?
C3N3 N3 C1N3 110.4(5) . . ?
C5N3 N3 Co4 112.3(4) . . ?
C3N3 N3 Co4 107.1(3) . . ?
C1N3 N3 Co4 104.3(3) . . ?
C2N3 O1N3 Co4 110.7(3) . . ?
C2N3 O1N3 Co5 118.6(4) . . ?
Co4 O1N3 Co5 97.38(16) . . ?
C4N3 O2N3 Co4 109.1(3) . . ?
C4N3 O2N3 Co3 120.9(3) . . ?
Co4 O2N3 Co3 101.96(15) . . ?
N3 C1N3 C2N3 107.6(5) . . ?
O1N3 C2N3 C1N3 108.9(5) . . ?
N3 C3N3 C4N3 111.3(5) . . ?
O2N3 C4N3 C3N3 106.3(5) . . ?
N3 C5N3 C6N3 116.6(5) . . ?
C7N3 C6N3 C5N3 110.4(6) . . ?
C8N3 C7N3 C6N3 114.4(9) . . ?
C3N4 N4 C5N4 111.0(6) . . ?
C3N4 N4 C1N4 110.9(5) . . ?
C5N4 N4 C1N4 108.7(6) . . ?
C3N4 N4 Co5 106.4(5) . . ?
C5N4 N4 Co5 114.2(4) . . ?
C1N4 N4 Co5 105.5(4) . . ?
C2N4 O1N4 Co4 126.2(3) . . ?
C2N4 O1N4 Co5 110.6(3) . . ?
Co4 O1N4 Co5 97.25(16) . . ?
C4N4 O2N4 Co5 111.6(4) . . ?
N4 C1N4 C2N4 110.5(4) . . ?
O1N4 C2N4 C1N4 105.8(5) . . ?
N4 C3N4 C4N4 111.5(6) . . ?
O2N4 C4N4 C3N4 111.4(5) . . ?
N4 C5N4 C6N4 115.7(6) . . ?
C7N4 C6N4 C5N4 111.8(6) . . ?
C6N4 C7N4 C8N4 111.9(7) . . ?
C1B1 O1B1 Co1 133.3(4) . . ?
O2B1 C1B1 O1B1 125.1(6) . . ?
O2B1 C1B1 C2B1 117.9(5) . . ?
O1B1 C1B1 C2B1 116.9(6) . . ?
C4B1 C2B1 C3B1 120.9(9) . . ?
C4B1 C2B1 C1B1 117.5(8) . . ?
C3B1 C2B1 C1B1 111.4(7) . . ?
C1B2 O1B2 Co1 128.0(4) . . ?
C1B2 O2B2 Co2 127.7(3) . . ?
C1B2 O2B2 Co3 136.5(3) . . ?
Co2 O2B2 Co3 93.47(15) . . ?
O1B2 C1B2 O2B2 124.3(5) . . ?
O1B2 C1B2 C2B2 120.4(5) . . ?
O2B2 C1B2 C2B2 115.2(4) . . ?
C4B2 C2B2 C1B2 111.5(5) . . ?
C4B2 C2B2 C3B2 112.5(7) . . ?
C1B2 C2B2 C3B2 108.9(6) . . ?
C1B3 O1B3 Co2 130.2(3) . . ?
C1B3 O2B3 Co3 125.8(3) . . ?
O2B3 C1B3 O1B3 126.1(5) . . ?
O2B3 C1B3 C2B3 116.7(5) . . ?
O1B3 C1B3 C2B3 117.1(5) . . ?
C4B3 C2B3 C3B3 110.9(6) . . ?
C4B3 C2B3 C1B3 108.9(7) . . ?
C3B3 C2B3 C1B3 113.4(5) . . ?
C1B4 O1B4 Co3 125.3(3) . . ?
C1B4 O2B4 Co4 129.9(3) . . ?
O1B4 C1B4 O2B4 126.7(4) . . ?
O1B4 C1B4 C2B4 116.7(4) . . ?
O2B4 C1B4 C2B4 116.7(4) . . ?
C4B4 C2B4 C1B4 107.7(4) . . ?
C4B4 C2B4 C3B4 112.4(4) . . ?
C1B4 C2B4 C3B4 113.3(4) . . ?
C1B5 O1B5 Co4 128.0(3) . . ?
C1B5 O1B5 Co3 134.9(3) . . ?
Co4 O1B5 Co3 93.82(13) . . ?
C1B5 O2B5 Co5 128.1(3) . . ?
O2B5 C1B5 O1B5 123.8(4) . . ?
O2B5 C1B5 C2B5 120.5(4) . . ?
O1B5 C1B5 C2B5 115.6(4) . . ?
C1B5 C2B5 C3B5 112.7(4) . . ?
C1B5 C2B5 C4B5 108.5(4) . . ?
C3B5 C2B5 C4B5 112.6(5) . . ?
C1B6 O1B6 Co5 132.4(4) . . ?
O2B6 C1B6 O1B6 125.7(6) . . ?
O2B6 C1B6 C2B6 117.6(6) . . ?
O1B6 C1B6 C2B6 116.6(7) . . ?
C4B6 C2B6 C5B6 120.5(18) . . ?
C4B6 C2B6 C1B6 118.1(17) . . ?
C5B6 C2B6 C1B6 113.7(8) . . ?
C4B6 C2B6 C6B6 130(2) . . ?
C5B6 C2B6 C6B6 44.1(19) . . ?
C1B6 C2B6 C6B6 109.0(18) . . ?
C4B6 C2B6 C3B6 79.9(18) . . ?
C5B6 C2B6 C3B6 112.2(12) . . ?
C1B6 C2B6 C3B6 105.8(7) . . ?
C6B6 C2B6 C3B6 72(2) . . ?
C2B6 C3B6 C4B6 43.2(11) . . ?
C2B6 C3B6 C6B6 52.8(10) . . ?
C4B6 C3B6 C6B6 88.0(16) . . ?
C2B6 C4B6 C3B6 56.9(18) . . ?
C6B6 C5B6 C2B6 70.3(11) . . ?
C5B6 C6B6 C2B6 65.6(14) . . ?
C5B6 C6B6 C3B6 115.6(18) . . ?
C2B6 C6B6 C3B6 54.9(12) . . ?
N1S C11S C12S 179.8(8) . . ?
N2S C21S C22S 179.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_s755
_database_code_depnum_ccdc_archive 'CCDC 1487792'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H92 N4 Ni4 O16'
_chemical_formula_weight         1192.08

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   13.09350(14)
_cell_length_b                   19.21243(19)
_cell_length_c                   22.8160(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5739.55(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    16106
_cell_measurement_theta_min      2.8700
_cell_measurement_theta_max      25.6580

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
multifaceted crystal model
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 20.9246
_diffrn_reflns_number            58646
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         26.02
_reflns_number_total             11249
_reflns_number_gt                9242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+7.9287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   notdet
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(17)
_refine_ls_number_reflns         11249
_refine_ls_number_parameters     683
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.82825(5) 0.50307(3) 0.17589(3) 0.02533(16) Uani 1 1 d . . .
Ni2 Ni 1.87631(6) 0.40551(3) 0.07631(3) 0.02740(16) Uani 1 1 d . . .
Ni3 Ni 1.62480(5) 0.43206(3) 0.16094(3) 0.02635(16) Uani 1 1 d . . .
Ni4 Ni 1.86803(6) 0.36883(3) 0.23862(3) 0.02785(16) Uani 1 1 d . . .
N2 N 2.0239(4) 0.3584(2) 0.0652(2) 0.0312(11) Uani 1 1 d . . .
O1N2 O 1.8287(3) 0.30045(19) 0.08561(18) 0.0331(9) Uani 1 1 d . . .
O2N2 O 1.9204(3) 0.41438(19) 0.16252(17) 0.0278(8) Uani 1 1 d . . .
C1N2 C 2.0023(5) 0.2851(3) 0.0489(3) 0.0363(14) Uani 1 1 d . . .
C2N2 C 1.9169(5) 0.2556(3) 0.0881(3) 0.0388(15) Uani 1 1 d . . .
C3N2 C 2.0748(4) 0.3643(3) 0.1238(3) 0.0356(14) Uani 1 1 d . . .
C4N2 C 2.0291(4) 0.4244(3) 0.1583(3) 0.0320(13) Uani 1 1 d . . .
C5N2 C 2.0809(5) 0.3959(3) 0.0177(3) 0.0455(17) Uani 1 1 d . . .
C6N2 C 2.1825(6) 0.3644(4) 0.0016(4) 0.0556(19) Uani 1 1 d . . .
C7N2 C 2.2265(6) 0.4051(4) -0.0513(3) 0.0537(19) Uani 1 1 d . . .
C8N2 C 2.1705(8) 0.3882(5) -0.1091(4) 0.075(3) Uani 1 1 d . . .
N3 N 1.5350(4) 0.4348(2) 0.0813(2) 0.0321(11) Uani 1 1 d . . .
O1N3 O 1.6177(3) 0.32253(18) 0.14480(17) 0.0322(9) Uani 1 1 d . . .
O2N3 O 1.7448(3) 0.45621(18) 0.10606(17) 0.0262(8) Uani 1 1 d . . .
C1N3 C 1.4926(5) 0.3630(3) 0.0733(3) 0.0374(14) Uani 1 1 d . . .
C2N3 C 1.5738(5) 0.3087(3) 0.0881(3) 0.0363(14) Uani 1 1 d . . .
C3N3 C 1.6121(4) 0.4500(3) 0.0346(2) 0.0319(13) Uani 1 1 d . . .
C4N3 C 1.6967(4) 0.4951(3) 0.0594(2) 0.0297(12) Uani 1 1 d . . .
C5N3 C 1.4515(5) 0.4887(3) 0.0755(3) 0.0394(15) Uani 1 1 d . . .
C6N3 C 1.3741(5) 0.4895(3) 0.1249(3) 0.0449(15) Uani 1 1 d . . .
C7N3 C 1.2928(5) 0.5454(4) 0.1115(4) 0.0511(19) Uani 1 1 d . . .
C8N3 C 1.2287(5) 0.5606(4) 0.1663(4) 0.063(2) Uani 1 1 d . . .
N4 N 1.7872(4) 0.3358(3) 0.3151(2) 0.0378(12) Uani 1 1 d . A .
O1N4 O 1.7425(3) 0.43050(19) 0.22373(16) 0.0260(8) Uani 1 1 d . . .
O2N4 O 1.7946(3) 0.28076(19) 0.20374(18) 0.0327(9) Uani 1 1 d . . .
C1N4 C 1.6886(5) 0.3763(3) 0.3124(3) 0.0402(15) Uani 1 1 d . . .
C2N4 C 1.7078(5) 0.4457(3) 0.2822(3) 0.0354(14) Uani 1 1 d . . .
C3N4 C 1.7692(5) 0.2592(3) 0.3075(3) 0.0436(16) Uani 1 1 d . . .
C4N4 C 1.7321(5) 0.2437(3) 0.2458(3) 0.0403(15) Uani 1 1 d . . .
C5N4 C 1.8349(6) 0.3500(4) 0.3739(3) 0.060(2) Uani 1 1 d . . .
C6N4 C 1.9375(9) 0.3295(5) 0.3899(5) 0.040(2) Uani 0.592(9) 1 d P A 1
C7N4 C 1.9689(12) 0.3497(7) 0.4528(6) 0.055(4) Uani 0.592(9) 1 d PU A 1
C8N4 C 2.0817(14) 0.3327(8) 0.4667(7) 0.082(5) Uani 0.592(9) 1 d PU A 1
C64N C 1.8007(12) 0.3064(8) 0.4196(7) 0.040(2) Uani 0.408(9) 1 d P A 2
C74N C 1.847(2) 0.3349(10) 0.4778(7) 0.069(7) Uani 0.408(9) 1 d P A 2
C84N C 1.804(3) 0.294(2) 0.5254(19) 0.091(15) Uani 0.245(6) 1 d P A 2
C85N C 1.954(3) 0.328(2) 0.4804(19) 0.032(9) Uani 0.163(4) 1 d PU A 2
O1B1 O 1.9044(3) 0.5712(2) 0.12348(17) 0.0354(9) Uani 1 1 d . . .
O2B1 O 1.9334(3) 0.4991(2) 0.04913(17) 0.0341(9) Uani 1 1 d . . .
C1B1 C 1.9331(4) 0.5581(3) 0.0717(3) 0.0329(13) Uani 1 1 d . B .
C2B1 C 1.9684(6) 0.6204(3) 0.0343(3) 0.0468(17) Uani 1 1 d . . .
C3B1 C 1.8762(16) 0.6401(9) -0.0049(8) 0.087(4) Uani 0.561(14) 1 d PU B 1
C4B1 C 2.0650(17) 0.6046(8) -0.0013(11) 0.108(10) Uani 0.561(14) 1 d P B 1
C5B1 C 1.961(2) 0.6010(12) -0.0289(11) 0.087(4) Uani 0.439(14) 1 d PU B 2
C6B1 C 2.070(2) 0.6404(14) 0.0475(13) 0.101(9) Uani 0.439(14) 1 d PU B 2
O1B2 O 1.7363(3) 0.58390(19) 0.19614(18) 0.0333(9) Uani 1 1 d . . .
O2B2 O 1.5880(3) 0.53237(18) 0.17529(18) 0.0303(9) Uani 1 1 d . . .
C1B2 C 1.6406(5) 0.5827(3) 0.1916(3) 0.0338(13) Uani 1 1 d . . .
C2B2 C 1.5818(6) 0.6475(3) 0.2112(4) 0.059(2) Uani 1 1 d . . .
C3B2 C 1.5238(10) 0.6777(4) 0.1649(6) 0.125(6) Uani 1 1 d . . .
C4B2 C 1.5036(7) 0.6249(5) 0.2617(5) 0.073(3) Uani 1 1 d . . .
O1B3 O 1.9207(3) 0.53776(19) 0.24199(18) 0.0334(9) Uani 1 1 d . . .
O2B3 O 1.9498(3) 0.4366(2) 0.28696(18) 0.0359(9) Uani 1 1 d . . .
C1B3 C 1.9658(5) 0.5002(3) 0.2788(3) 0.0359(13) Uani 1 1 d . . .
C2B3 C 2.0505(7) 0.5331(4) 0.3162(4) 0.064(2) Uani 1 1 d . . .
C3B3 C 2.0662(7) 0.6096(4) 0.3050(4) 0.066(2) Uani 1 1 d . . .
C4B3 C 2.0378(13) 0.5140(8) 0.3783(5) 0.140(7) Uani 0.932(18) 1 d P . .
C5B3 C 2.129(19) 0.491(12) 0.294(6) 0.140(7) Uani 0.068(18) 1 d P . .
O1B4 O 1.5079(3) 0.4157(2) 0.22036(18) 0.0371(10) Uani 1 1 d . . .
O2B4 O 1.4810(3) 0.3012(2) 0.2190(2) 0.0473(12) Uani 1 1 d . . .
C1B4 C 1.4608(5) 0.3618(3) 0.2362(3) 0.0397(15) Uani 1 1 d . . .
C2B4 C 1.3764(5) 0.3693(4) 0.2831(4) 0.0556(18) Uani 1 1 d . . .
C3B4 C 1.2730(6) 0.3667(5) 0.2521(4) 0.077(3) Uani 1 1 d . . .
C4B4 C 1.3886(8) 0.4341(6) 0.3209(4) 0.097(4) Uani 1 1 d . . .
O1B5 O 1.8398(3) 0.3968(2) -0.01189(17) 0.0382(10) Uani 1 1 d . . .
O2B5 O 1.7594(4) 0.2942(2) -0.0170(2) 0.0494(12) Uani 1 1 d . . .
C1B5 C 1.7972(5) 0.3482(4) -0.0395(3) 0.0453(17) Uani 1 1 d . . .
C2B5 C 1.7904(8) 0.3587(5) -0.1068(3) 0.075(3) Uani 1 1 d . . .
C3B5 C 1.7884(11) 0.2890(6) -0.1368(4) 0.105(4) Uani 1 1 d . . .
C4B5 C 1.772(2) 0.4184(12) -0.1249(9) 0.078(5) Uani 0.491(18) 1 d P . .
C5B5 C 1.6969(19) 0.4046(11) -0.1194(8) 0.078(5) Uani 0.509(18) 1 d P . .
N11 N 1.9904(4) 0.2982(2) 0.2520(2) 0.0325(11) Uani 1 1 d . . .
C11 C 2.0463(4) 0.2562(3) 0.2677(3) 0.0331(13) Uani 1 1 d . . .
C12 C 2.1176(5) 0.2039(3) 0.2895(3) 0.0497(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1B2 2.018(4) . ?
Ni1 O1B1 2.035(4) . ?
Ni1 O1B3 2.046(4) . ?
Ni1 O1N4 2.096(4) . ?
Ni1 O2N2 2.110(4) . ?
Ni1 O2N3 2.131(4) . ?
Ni1 Ni4 2.9953(9) . ?
Ni2 O2B1 2.044(4) . ?
Ni2 O2N2 2.057(4) . ?
Ni2 O1B5 2.075(4) . ?
Ni2 O2N3 2.091(4) . ?
Ni2 O1N2 2.123(4) . ?
Ni2 N2 2.149(5) . ?
Ni3 O2B2 2.013(4) . ?
Ni3 O2N3 2.063(4) . ?
Ni3 O1B4 2.068(4) . ?
Ni3 O1N4 2.105(4) . ?
Ni3 O1N3 2.138(3) . ?
Ni3 N3 2.165(5) . ?
Ni4 O2B3 2.014(4) . ?
Ni4 O1N4 2.054(4) . ?
Ni4 O2N2 2.062(4) . ?
Ni4 O2N4 2.103(4) . ?
Ni4 N11 2.122(5) . ?
Ni4 N4 2.137(5) . ?
N2 C1N2 1.484(7) . ?
N2 C3N2 1.498(7) . ?
N2 C5N2 1.501(8) . ?
O1N2 C2N2 1.442(7) . ?
O2N2 C4N2 1.439(6) . ?
C1N2 C2N2 1.540(9) . ?
C3N2 C4N2 1.520(8) . ?
C5N2 C6N2 1.507(9) . ?
C6N2 C7N2 1.548(10) . ?
C7N2 C8N2 1.544(12) . ?
N3 C1N3 1.498(7) . ?
N3 C3N3 1.497(8) . ?
N3 C5N3 1.512(7) . ?
O1N3 C2N3 1.439(7) . ?
O2N3 C4N3 1.444(6) . ?
C1N3 C2N3 1.526(8) . ?
C3N3 C4N3 1.516(8) . ?
C5N3 C6N3 1.516(10) . ?
C6N3 C7N3 1.542(9) . ?
C7N3 C8N3 1.535(12) . ?
N4 C3N4 1.500(8) . ?
N4 C5N4 1.504(9) . ?
N4 C1N4 1.508(8) . ?
O1N4 C2N4 1.438(7) . ?
O2N4 C4N4 1.448(7) . ?
C1N4 C2N4 1.522(9) . ?
C3N4 C4N4 1.518(10) . ?
C5N4 C64N 1.411(17) . ?
C5N4 C6N4 1.448(13) . ?
C6N4 C7N4 1.542(16) . ?
C7N4 C8N4 1.55(2) . ?
C64N C74N 1.56(2) . ?
C74N C85N 1.41(5) . ?
C74N C84N 1.46(4) . ?
O1B1 C1B1 1.265(7) . ?
O2B1 C1B1 1.245(7) . ?
C1B1 C2B1 1.540(9) . ?
C2B1 C6B1 1.42(3) . ?
C2B1 C5B1 1.49(3) . ?
C2B1 C4B1 1.534(17) . ?
C2B1 C3B1 1.55(2) . ?
O1B2 C1B2 1.259(7) . ?
O2B2 C1B2 1.244(7) . ?
C1B2 C2B2 1.530(8) . ?
C2B2 C3B2 1.425(12) . ?
C2B2 C4B2 1.601(13) . ?
O1B3 C1B3 1.254(7) . ?
O2B3 C1B3 1.254(8) . ?
C1B3 C2B3 1.536(9) . ?
C2B3 C5B3 1.4(3) . ?
C2B3 C4B3 1.474(14) . ?
C2B3 C3B3 1.507(11) . ?
O1B4 C1B4 1.258(8) . ?
O2B4 C1B4 1.255(8) . ?
C1B4 C2B4 1.546(10) . ?
C2B4 C4B4 1.521(12) . ?
C2B4 C3B4 1.528(11) . ?
O1B5 C1B5 1.257(8) . ?
O2B5 C1B5 1.259(8) . ?
C1B5 C2B5 1.551(10) . ?
C2B5 C4B5 1.24(2) . ?
C2B5 C3B5 1.505(13) . ?
C2B5 C5B5 1.54(2) . ?
C4B5 C5B5 1.03(3) . ?
N11 C11 1.147(7) . ?
C11 C12 1.459(8) . ?

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
O1B2 Ni1 O1B1 86.07(16) . . ?
O1B2 Ni1 O1B3 86.18(15) . . ?
O1B1 Ni1 O1B3 86.19(16) . . ?
O1B2 Ni1 O1N4 94.20(15) . . ?
O1B1 Ni1 O1N4 175.21(15) . . ?
O1B3 Ni1 O1N4 98.60(15) . . ?
O1B2 Ni1 O2N2 174.51(16) . . ?
O1B1 Ni1 O2N2 98.89(15) . . ?
O1B3 Ni1 O2N2 91.78(15) . . ?
O1N4 Ni1 O2N2 81.05(14) . . ?
O1B2 Ni1 O2N3 100.99(15) . . ?
O1B1 Ni1 O2N3 94.80(15) . . ?
O1B3 Ni1 O2N3 172.80(15) . . ?
O1N4 Ni1 O2N3 80.44(14) . . ?
O2N2 Ni1 O2N3 81.02(14) . . ?
O1B2 Ni1 Ni4 131.06(12) . . ?
O1B1 Ni1 Ni4 138.58(12) . . ?
O1B3 Ni1 Ni4 79.94(11) . . ?
O1N4 Ni1 Ni4 43.25(10) . . ?
O2N2 Ni1 Ni4 43.47(11) . . ?
O2N3 Ni1 Ni4 94.74(10) . . ?
O2B1 Ni2 O2N2 96.58(15) . . ?
O2B1 Ni2 O1B5 82.01(16) . . ?
O2N2 Ni2 O1B5 176.99(16) . . ?
O2B1 Ni2 O2N3 89.40(15) . . ?
O2N2 Ni2 O2N3 83.23(14) . . ?
O1B5 Ni2 O2N3 99.38(16) . . ?
O2B1 Ni2 O1N2 166.95(16) . . ?
O2N2 Ni2 O1N2 93.77(15) . . ?
O1B5 Ni2 O1N2 87.27(16) . . ?
O2N3 Ni2 O1N2 99.72(15) . . ?
O2B1 Ni2 N2 90.36(18) . . ?
O2N2 Ni2 N2 83.98(16) . . ?
O1B5 Ni2 N2 93.36(17) . . ?
O2N3 Ni2 N2 167.10(17) . . ?
O1N2 Ni2 N2 82.83(16) . . ?
O2B2 Ni3 O2N3 93.77(15) . . ?
O2B2 Ni3 O1B4 82.08(16) . . ?
O2N3 Ni3 O1B4 174.84(16) . . ?
O2B2 Ni3 O1N4 94.48(15) . . ?
O2N3 Ni3 O1N4 81.85(15) . . ?
O1B4 Ni3 O1N4 95.37(15) . . ?
O2B2 Ni3 O1N3 163.68(16) . . ?
O2N3 Ni3 O1N3 98.61(15) . . ?
O1B4 Ni3 O1N3 86.05(16) . . ?
O1N4 Ni3 O1N3 97.75(14) . . ?
O2B2 Ni3 N3 89.07(17) . . ?
O2N3 Ni3 N3 84.19(17) . . ?
O1B4 Ni3 N3 98.76(18) . . ?
O1N4 Ni3 N3 165.79(17) . . ?
O1N3 Ni3 N3 81.69(16) . . ?
O2B3 Ni4 O1N4 98.22(16) . . ?
O2B3 Ni4 O2N2 90.58(16) . . ?
O1N4 Ni4 O2N2 83.23(15) . . ?
O2B3 Ni4 O2N4 166.02(16) . . ?
O1N4 Ni4 O2N4 92.04(15) . . ?
O2N2 Ni4 O2N4 100.08(15) . . ?
O2B3 Ni4 N11 86.17(17) . . ?
O1N4 Ni4 N11 175.41(17) . . ?
O2N2 Ni4 N11 98.12(17) . . ?
O2N4 Ni4 N11 83.40(16) . . ?
O2B3 Ni4 N4 90.47(19) . . ?
O1N4 Ni4 N4 84.84(17) . . ?
O2N2 Ni4 N4 168.04(17) . . ?
O2N4 Ni4 N4 80.99(19) . . ?
N11 Ni4 N4 93.84(19) . . ?
O2B3 Ni4 Ni1 78.33(12) . . ?
O1N4 Ni4 Ni1 44.37(10) . . ?
O2N2 Ni4 Ni1 44.76(10) . . ?
O2N4 Ni4 Ni1 115.62(11) . . ?
N11 Ni4 Ni1 138.65(14) . . ?
N4 Ni4 Ni1 124.03(14) . . ?
C1N2 N2 C3N2 112.4(5) . . ?
C1N2 N2 C5N2 111.7(5) . . ?
C3N2 N2 C5N2 112.7(5) . . ?
C1N2 N2 Ni2 105.0(4) . . ?
C3N2 N2 Ni2 105.2(3) . . ?
C5N2 N2 Ni2 109.3(4) . . ?
C2N2 O1N2 Ni2 109.7(3) . . ?
C4N2 O2N2 Ni2 103.0(3) . . ?
C4N2 O2N2 Ni4 116.2(3) . . ?
Ni2 O2N2 Ni4 132.58(18) . . ?
C4N2 O2N2 Ni1 117.9(3) . . ?
Ni2 O2N2 Ni1 92.55(15) . . ?
Ni4 O2N2 Ni1 91.77(15) . . ?
N2 C1N2 C2N2 110.0(5) . . ?
O1N2 C2N2 C1N2 109.8(5) . . ?
N2 C3N2 C4N2 110.2(5) . . ?
O2N2 C4N2 C3N2 108.8(5) . . ?
N2 C5N2 C6N2 115.0(6) . . ?
C5N2 C6N2 C7N2 108.4(6) . . ?
C6N2 C7N2 C8N2 112.5(6) . . ?
C1N3 N3 C3N3 110.1(5) . . ?
C1N3 N3 C5N3 110.6(4) . . ?
C3N3 N3 C5N3 106.9(5) . . ?
C1N3 N3 Ni3 106.3(4) . . ?
C3N3 N3 Ni3 103.7(3) . . ?
C5N3 N3 Ni3 118.8(4) . . ?
C2N3 O1N3 Ni3 110.7(3) . . ?
C4N3 O2N3 Ni3 103.3(3) . . ?
C4N3 O2N3 Ni2 111.2(3) . . ?
Ni3 O2N3 Ni2 136.02(18) . . ?
C4N3 O2N3 Ni1 123.8(3) . . ?
Ni3 O2N3 Ni1 91.81(15) . . ?
Ni2 O2N3 Ni1 91.01(14) . . ?
N3 C1N3 C2N3 110.1(5) . . ?
O1N3 C2N3 C1N3 110.6(5) . . ?
N3 C3N3 C4N3 109.7(5) . . ?
O2N3 C4N3 C3N3 107.4(4) . . ?
N3 C5N3 C6N3 115.2(5) . . ?
C5N3 C6N3 C7N3 108.8(6) . . ?
C8N3 C7N3 C6N3 110.4(6) . . ?
C3N4 N4 C5N4 110.3(5) . . ?
C3N4 N4 C1N4 111.6(5) . . ?
C5N4 N4 C1N4 107.3(5) . . ?
C3N4 N4 Ni4 105.9(4) . . ?
C5N4 N4 Ni4 117.9(4) . . ?
C1N4 N4 Ni4 103.8(4) . . ?
C2N4 O1N4 Ni4 102.5(3) . . ?
C2N4 O1N4 Ni1 121.1(3) . . ?
Ni4 O1N4 Ni1 92.38(15) . . ?
C2N4 O1N4 Ni3 113.4(3) . . ?
Ni4 O1N4 Ni3 134.97(18) . . ?
Ni1 O1N4 Ni3 91.61(15) . . ?
C4N4 O2N4 Ni4 113.8(4) . . ?
N4 C1N4 C2N4 109.2(5) . . ?
O1N4 C2N4 C1N4 107.2(5) . . ?
N4 C3N4 C4N4 110.5(5) . . ?
O2N4 C4N4 C3N4 109.7(5) . . ?
C64N C5N4 C6N4 86.9(9) . . ?
C64N C5N4 N4 114.9(8) . . ?
C6N4 C5N4 N4 124.2(8) . . ?
C5N4 C6N4 C7N4 114.5(10) . . ?
C6N4 C7N4 C8N4 113.2(12) . . ?
C5N4 C64N C74N 107.4(13) . . ?
C85N C74N C84N 108(3) . . ?
C85N C74N C64N 113(2) . . ?
C84N C74N C64N 107(3) . . ?
C1B1 O1B1 Ni1 124.5(4) . . ?
C1B1 O2B1 Ni2 132.4(4) . . ?
O2B1 C1B1 O1B1 124.6(5) . . ?
O2B1 C1B1 C2B1 118.5(5) . . ?
O1B1 C1B1 C2B1 116.9(5) . . ?
C6B1 C2B1 C5B1 109.4(17) . . ?
C6B1 C2B1 C4B1 52.5(14) . . ?
C5B1 C2B1 C4B1 59.4(14) . . ?
C6B1 C2B1 C1B1 112.0(13) . . ?
C5B1 C2B1 C1B1 108.8(10) . . ?
C4B1 C2B1 C1B1 112.8(8) . . ?
C6B1 C2B1 C3B1 141.9(14) . . ?
C5B1 C2B1 C3B1 56.9(12) . . ?
C4B1 C2B1 C3B1 112.7(13) . . ?
C1B1 C2B1 C3B1 106.0(8) . . ?
C1B2 O1B2 Ni1 124.2(4) . . ?
C1B2 O2B2 Ni3 131.4(4) . . ?
O2B2 C1B2 O1B2 126.1(5) . . ?
O2B2 C1B2 C2B2 116.2(5) . . ?
O1B2 C1B2 C2B2 117.6(5) . . ?
C3B2 C2B2 C1B2 112.5(7) . . ?
C3B2 C2B2 C4B2 107.6(9) . . ?
C1B2 C2B2 C4B2 108.2(6) . . ?
C1B3 O1B3 Ni1 125.7(4) . . ?
C1B3 O2B3 Ni4 129.6(4) . . ?
O2B3 C1B3 O1B3 125.6(5) . . ?
O2B3 C1B3 C2B3 116.0(6) . . ?
O1B3 C1B3 C2B3 118.3(6) . . ?
C5B3 C2B3 C4B3 106(6) . . ?
C5B3 C2B3 C3B3 113(7) . . ?
C4B3 C2B3 C3B3 114.9(9) . . ?
C5B3 C2B3 C1B3 96(6) . . ?
C4B3 C2B3 C1B3 110.5(8) . . ?
C3B3 C2B3 C1B3 114.0(6) . . ?
C1B4 O1B4 Ni3 132.5(4) . . ?
O2B4 C1B4 O1B4 124.8(6) . . ?
O2B4 C1B4 C2B4 117.0(6) . . ?
O1B4 C1B4 C2B4 118.1(6) . . ?
C4B4 C2B4 C3B4 112.5(7) . . ?
C4B4 C2B4 C1B4 113.2(6) . . ?
C3B4 C2B4 C1B4 108.0(6) . . ?
C1B5 O1B5 Ni2 130.4(4) . . ?
O1B5 C1B5 O2B5 125.7(6) . . ?
O1B5 C1B5 C2B5 115.1(7) . . ?
O2B5 C1B5 C2B5 119.2(7) . . ?
C4B5 C2B5 C3B5 131.9(13) . . ?
C4B5 C2B5 C5B5 41.9(13) . . ?
C3B5 C2B5 C5B5 114.3(12) . . ?
C4B5 C2B5 C1B5 117.5(12) . . ?
C3B5 C2B5 C1B5 109.5(8) . . ?
C5B5 C2B5 C1B5 107.9(10) . . ?
C5B5 C4B5 C2B5 85(2) . . ?
C4B5 C5B5 C2B5 53.5(17) . . ?
C11 N11 Ni4 167.6(5) . . ?
N11 C11 C12 178.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.096
