# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1479948'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 N3 Ni3 O22.50'
_chemical_formula_weight         1385.27

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'
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'
N N 0.0061 0.0033 '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                   12.8328(12)
_cell_length_b                   16.1439(15)
_cell_length_c                   16.2738(15)
_cell_angle_alpha                84.645(2)
_cell_angle_beta                 79.837(2)
_cell_angle_gamma                69.372(2)
_cell_volume                     3104.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1852
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15566
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10821
_reflns_number_gt                7241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²] 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         10821
_refine_ls_number_parameters     782
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.43663(4) 1.28215(3) -0.04417(3) 0.02231(15) Uani 1 1 d . . . . .
Ni2 Ni 0.50235(5) 0.73982(3) 0.44236(3) 0.02375(15) Uani 1 1 d . . . . .
Ni3 Ni 0.50530(4) 0.76551(3) 0.24832(3) 0.02089(15) Uani 1 1 d . . . . .
O1 O 0.5821(3) 0.8297(2) 0.41030(18) 0.0333(8) Uani 1 1 d . . . . .
O2 O 0.5913(3) 0.84216(18) 0.27052(17) 0.0296(7) Uani 1 1 d . . . . .
O3 O 0.7066(4) 1.0716(2) 0.5362(2) 0.0690(12) Uani 1 1 d . . . . .
O4 O 0.5923(3) 1.1775(2) 0.46301(18) 0.0350(8) Uani 1 1 d . . . . .
O5 O 1.4224(2) 1.68497(18) 0.22639(17) 0.0265(7) Uani 1 1 d . . . . .
O6 O 1.4899(3) 1.6308(2) 0.09735(18) 0.0370(8) Uani 1 1 d . . . . .
O7 O 1.4536(3) 1.31135(19) 0.07724(18) 0.0342(8) Uani 1 1 d . . . . .
O8 O 1.3068(3) 1.3919(2) 0.01977(19) 0.0357(8) Uani 1 1 d . . . . .
O9 O 1.3619(2) 1.19153(18) 0.00760(17) 0.0308(7) Uani 1 1 d . . . . .
O10 O 1.2225(3) 1.2271(2) -0.0680(2) 0.0485(10) Uani 1 1 d . . . . .
O11 O 1.4150(2) 0.87165(18) 0.18195(18) 0.0306(7) Uani 1 1 d . . . . .
O12 O 1.4157(2) 0.81917(19) 0.06015(18) 0.0331(7) Uani 1 1 d . . . . .
O13 O 0.5896(2) 0.66979(18) 0.33379(16) 0.0238(6) Uani 1 1 d . . . . .
O14 O 0.6784(3) 0.56323(19) 0.24337(19) 0.0404(8) Uani 1 1 d . . . . .
O15 O 0.7269(3) 0.2916(2) 0.57965(19) 0.0350(8) Uani 1 1 d . . . . .
O16 O 0.5742(2) 0.35012(19) 0.51682(18) 0.0311(7) Uani 1 1 d . . . . .
O1W O 0.6158(3) 0.6750(2) 0.5235(2) 0.0445(9) Uani 1 1 d D . . . .
H1WA H 0.578(4) 0.673(4) 0.5725(18) 0.067 Uiso 1 1 d D U . . .
H1WB H 0.682(2) 0.677(2) 0.512(3) 0.067 Uiso 1 1 d D U . . .
O2W O 0.3907(2) 0.80092(17) 0.35697(16) 0.0240(7) Uani 1 1 d . . . . .
H2WA H 0.3309 0.7763 0.3613 0.029 Uiso 1 1 d R U . . .
H2WB H 0.3585 0.8646 0.3625 0.029 Uiso 1 1 d R U . . .
O3W O 1.3684(2) 1.29084(17) -0.15089(16) 0.0226(6) Uani 1 1 d . . . . .
H3WA H 1.3296 1.3525 -0.1651 0.027 Uiso 1 1 d R U . . .
H3WB H 1.3139 1.2605 -0.1418 0.027 Uiso 1 1 d R U . . .
C1 C 0.6100(3) 0.8602(3) 0.3386(3) 0.0260(10) Uani 1 1 d . . . . .
C2 C 0.6702(4) 0.9256(3) 0.3343(3) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.7496(4) 0.9296(3) 0.2672(3) 0.0389(12) Uani 1 1 d . . . . .
H3 H 0.7658 0.8923 0.2230 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8062(4) 0.9892(3) 0.2649(3) 0.0431(13) Uani 1 1 d . . . . .
H4 H 0.8615 0.9894 0.2196 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7834(4) 1.0481(3) 0.3276(3) 0.0330(11) Uani 1 1 d . . . . .
C6 C 0.7012(4) 1.0443(3) 0.3969(3) 0.0323(11) Uani 1 1 d . . . . .
C7 C 0.6474(4) 0.9833(3) 0.3993(3) 0.0352(12) Uani 1 1 d . . . . .
H7 H 0.5944 0.9807 0.4455 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6653(4) 1.1042(3) 0.4696(3) 0.0338(11) Uani 1 1 d . . . . .
C9 C 0.8059(5) 1.1960(4) 0.3404(4) 0.0663(19) Uani 1 1 d . . . . .
H9 H 0.7303 1.2204 0.3633 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8504(4) 1.1078(3) 0.3212(3) 0.0385(12) Uani 1 1 d . . . . .
C11 C 0.9637(5) 1.0752(4) 0.2897(4) 0.0595(16) Uani 1 1 d . . . . .
H11 H 0.9972 1.0155 0.2777 0.071 Uiso 1 1 calc R U . . .
C12 C 1.0287(5) 1.1291(4) 0.2755(4) 0.0581(16) Uani 1 1 d . . . . .
H12 H 1.1049 1.1045 0.2542 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9840(4) 1.2185(3) 0.2920(3) 0.0421(13) Uani 1 1 d . . . . .
C14 C 0.8728(5) 1.2486(4) 0.3262(4) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.8401 1.3076 0.3407 0.089 Uiso 1 1 calc R U . . .
C16 C 1.0265(14) 1.3499(9) 0.3112(10) 0.058(2) Uani 0.378(5) 1 d D U P A 1
H16A H 0.9622 1.3671 0.3512 0.070 Uiso 0.378(5) 1 calc R U P A 1
C17 C 1.0918(12) 1.4035(11) 0.2916(9) 0.055(2) Uani 0.378(5) 1 d D U P A 1
H17C H 1.0672 1.4566 0.3191 0.066 Uiso 0.378(5) 1 calc R U P A 1
C19 C 1.2306(14) 1.2980(9) 0.2097(8) 0.067(3) Uani 0.378(5) 1 d D U P A 1
H19A H 1.3033 1.2769 0.1802 0.081 Uiso 0.378(5) 1 calc R U P A 1
C20 C 1.1672(12) 1.2414(11) 0.2260(8) 0.066(3) Uani 0.378(5) 1 d D U P A 1
H20A H 1.1960 1.1839 0.2069 0.079 Uiso 0.378(5) 1 calc R U P A 1
C15 C 1.0546(4) 1.2758(3) 0.2739(3) 0.0416(13) Uani 1 1 d D . . . .
C18 C 1.1874(4) 1.3856(3) 0.2366(3) 0.0361(12) Uani 1 1 d D . . . .
C16A C 1.0873(8) 1.3092(6) 0.3356(5) 0.051(2) Uani 0.622(5) 1 d D U P A 2
H16B H 1.0637 1.2967 0.3912 0.062 Uiso 0.622(5) 1 calc R U P A 2
C17A C 1.1547(8) 1.3613(6) 0.3167(5) 0.049(2) Uani 0.622(5) 1 d D U P A 2
H17D H 1.1784 1.3803 0.3600 0.059 Uiso 0.622(5) 1 calc R U P A 2
C19A C 1.1388(9) 1.3638(7) 0.1750(5) 0.068(2) Uani 0.622(5) 1 d D U P A 2
H19B H 1.1483 1.3873 0.1210 0.082 Uiso 0.622(5) 1 calc R U P A 2
C20A C 1.0773(9) 1.3084(7) 0.1934(5) 0.067(2) Uani 0.622(5) 1 d D U P A 2
H20B H 1.0499 1.2921 0.1506 0.081 Uiso 0.622(5) 1 calc R U P A 2
C21 C 1.2537(4) 1.4472(3) 0.2180(3) 0.0295(11) Uani 1 1 d . . . . .
C22 C 1.2384(4) 1.5118(3) 0.2748(3) 0.0402(13) Uani 1 1 d . . . . .
H22 H 1.1871 1.5155 0.3237 0.048 Uiso 1 1 calc R U . . .
C23 C 1.2966(4) 1.5700(3) 0.2609(3) 0.0372(12) Uani 1 1 d . . . . .
H23 H 1.2851 1.6115 0.3007 0.045 Uiso 1 1 calc R U . . .
C24 C 1.3723(4) 1.5675(3) 0.1884(2) 0.0254(10) Uani 1 1 d . . . . .
C25 C 1.3907(4) 1.5032(3) 0.1321(3) 0.0294(10) Uani 1 1 d . . . . .
H25 H 1.4428 1.4998 0.0838 0.035 Uiso 1 1 calc R U . . .
C26 C 1.3334(4) 1.4433(3) 0.1456(2) 0.0263(10) Uani 1 1 d . . . . .
C27 C 1.4340(4) 1.6326(3) 0.1695(3) 0.0251(10) Uani 1 1 d . . . . .
C28 C 1.3651(4) 1.3765(3) 0.0783(3) 0.0258(10) Uani 1 1 d . . . . .
C29 C 1.2767(4) 1.1819(3) -0.0135(3) 0.0276(10) Uani 1 1 d . . . . .
C30 C 1.2414(4) 1.1071(3) 0.0284(3) 0.0268(10) Uani 1 1 d . . . . .
C31 C 1.1307(4) 1.1127(3) 0.0377(3) 0.0330(11) Uani 1 1 d . . . . .
H31 H 1.0777 1.1631 0.0181 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0971(4) 1.0435(3) 0.0762(3) 0.0363(12) Uani 1 1 d . . . . .
H32 H 1.0214 1.0494 0.0835 0.044 Uiso 1 1 calc R U . . .
C33 C 1.1742(4) 0.9658(3) 0.1041(3) 0.0280(10) Uani 1 1 d . . . . .
C34 C 1.2885(3) 0.9596(3) 0.0933(2) 0.0229(9) Uani 1 1 d . . . . .
C35 C 1.3190(4) 1.0307(3) 0.0564(2) 0.0257(10) Uani 1 1 d . . . . .
H35 H 1.3940 1.0267 0.0505 0.031 Uiso 1 1 calc R U . . .
C36 C 1.3803(3) 0.8756(3) 0.1139(3) 0.0219(9) Uani 1 1 d . . . . .
C37 C 1.1321(4) 0.8957(3) 0.1454(3) 0.0288(10) Uani 1 1 d . . . . .
C38 C 1.1624(4) 0.8539(3) 0.2202(3) 0.0315(11) Uani 1 1 d . . . . .
H38 H 1.2164 0.8664 0.2432 0.038 Uiso 1 1 calc R U . . .
C39 C 1.1148(4) 0.7941(3) 0.2617(3) 0.0359(12) Uani 1 1 d . . . . .
H39 H 1.1366 0.7676 0.3121 0.043 Uiso 1 1 calc R U . . .
C40 C 1.0347(4) 0.7730(3) 0.2289(3) 0.0340(11) Uani 1 1 d . . . . .
C41 C 1.0067(4) 0.8121(3) 0.1517(3) 0.0370(12) Uani 1 1 d . . . . .
H41 H 0.9562 0.7970 0.1269 0.044 Uiso 1 1 calc R U . . .
C42 C 1.0537(4) 0.8727(3) 0.1121(3) 0.0346(11) Uani 1 1 d . . . . .
H42 H 1.0323 0.8992 0.0616 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9793(4) 0.7122(3) 0.2732(3) 0.0366(12) Uani 1 1 d . . . . .
C44 C 0.9500(4) 0.7115(3) 0.3594(3) 0.0401(12) Uani 1 1 d . . . . .
H44 H 0.9672 0.7494 0.3900 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8956(4) 0.6555(3) 0.4012(3) 0.0393(12) Uani 1 1 d . . . . .
H45 H 0.8770 0.6567 0.4591 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8688(4) 0.5983(3) 0.3581(3) 0.0409(13) Uani 1 1 d . . . . .
C47 C 0.8968(5) 0.5976(4) 0.2715(3) 0.0562(16) Uani 1 1 d . . . . .
H47 H 0.8796 0.5593 0.2412 0.067 Uiso 1 1 calc R U . . .
C48 C 0.9508(5) 0.6545(4) 0.2306(3) 0.0571(16) Uani 1 1 d . . . . .
H48 H 0.9683 0.6540 0.1726 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8129(4) 0.5365(3) 0.4032(3) 0.0326(11) Uani 1 1 d . . . . .
C50 C 0.8604(4) 0.4801(3) 0.4664(3) 0.0423(13) Uani 1 1 d . . . . .
H50 H 0.9258 0.4828 0.4813 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8141(4) 0.4200(3) 0.5080(3) 0.0334(11) Uani 1 1 d . . . . .
H51 H 0.8491 0.3824 0.5495 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7159(4) 0.4152(3) 0.4885(3) 0.0241(10) Uani 1 1 d . . . . .
C53 C 0.6648(4) 0.4732(3) 0.4266(2) 0.0252(10) Uani 1 1 d . . . . .
H53 H 0.5975 0.4720 0.4138 0.030 Uiso 1 1 calc R U . . .
C54 C 0.7127(4) 0.5325(3) 0.3838(3) 0.0251(10) Uani 1 1 d . . . . .
C55 C 0.6559(3) 0.5921(3) 0.3160(3) 0.0243(10) Uani 1 1 d . . . . .
C56 C 0.6686(4) 0.3473(3) 0.5319(3) 0.0237(10) Uani 1 1 d . . . . .
O4W O 0.6804(6) 0.8117(4) 0.5549(4) 0.146(3) Uani 1 1 d D U . . .
O5W O 0.5052(7) 0.6147(5) 0.6717(5) 0.187(3) Uani 1 1 d . . . . .
O6W O 0.5022(8) 0.7831(6) 0.7083(7) 0.259(5) Uani 1 1 d . . . . .
O7W O 1.3206(13) 1.6018(7) -0.2056(10) 0.172(6) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.008(3) 2_885 ?
Ni1 O12 2.014(3) 2_875 ?
Ni1 O3W 2.051(3) . ?
Ni1 O9 2.060(3) . ?
Ni1 O7 2.138(3) . ?
Ni1 O8 2.156(3) . ?
Ni1 C28 2.464(4) . ?
Ni2 O16 2.028(3) 2_666 ?
Ni2 O1 2.035(3) . ?
Ni2 O4 2.052(3) 2_676 ?
Ni2 O1W 2.075(3) . ?
Ni2 O2W 2.100(3) . ?
Ni2 O13 2.106(3) . ?
Ni3 O2 2.016(3) . ?
Ni3 O11 2.036(3) 1_455 ?
Ni3 O5 2.036(3) 1_445 ?
Ni3 O3W 2.072(3) 2_775 ?
Ni3 O2W 2.072(3) . ?
Ni3 O13 2.108(3) . ?
O1 C1 1.266(5) . ?
O2 C1 1.254(5) . ?
O3 C8 1.278(6) . ?
O4 C8 1.233(5) . ?
O4 Ni2 2.052(3) 2_676 ?
O5 C27 1.266(5) . ?
O5 Ni3 2.036(3) 1_665 ?
O6 C27 1.260(5) . ?
O6 Ni1 2.008(3) 2_885 ?
O7 C28 1.245(5) . ?
O8 C28 1.267(5) . ?
O9 C29 1.265(5) . ?
O10 C29 1.241(5) . ?
O11 C36 1.252(5) . ?
O11 Ni3 2.036(3) 1_655 ?
O12 C36 1.232(5) . ?
O12 Ni1 2.014(3) 2_875 ?
O13 C55 1.269(5) . ?
O14 C55 1.258(5) . ?
O15 C56 1.254(5) . ?
O16 C56 1.261(5) . ?
O16 Ni2 2.028(3) 2_666 ?
O1W H1WA 0.862(19) . ?
O1W H1WB 0.855(19) . ?
O2W H2WA 0.9700 . ?
O2W H2WB 0.9700 . ?
O3W Ni3 2.072(3) 2_775 ?
O3W H3WA 0.9700 . ?
O3W H3WB 0.9700 . ?
C1 C2 1.502(5) . ?
C2 C3 1.370(6) . ?
C2 C7 1.398(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(6) . ?
C5 C10 1.487(5) . ?
C6 C7 1.381(5) . ?
C6 C8 1.501(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.378(7) . ?
C9 C14 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(7) . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(7) . ?
C13 C15 1.486(6) . ?
C14 H14 0.9300 . ?
C16 C15 1.297(13) . ?
C16 C17 1.384(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(13) . ?
C17 H17C 0.9300 . ?
C19 C20 1.404(13) . ?
C19 C18 1.406(13) . ?
C19 H19A 0.9300 . ?
C20 C15 1.456(13) . ?
C20 H20A 0.9300 . ?
C15 C16A 1.372(9) . ?
C15 C20A 1.387(8) . ?
C18 C17A 1.363(8) . ?
C18 C19A 1.398(8) . ?
C18 C21 1.502(5) . ?
C16A C17A 1.386(9) . ?
C16A H16B 0.9300 . ?
C17A H17D 0.9300 . ?
C19A C20A 1.371(9) . ?
C19A H19B 0.9300 . ?
C20A H20B 0.9300 . ?
C21 C22 1.398(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.375(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(6) . ?
C24 C27 1.505(5) . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.511(6) . ?
C29 C30 1.499(5) . ?
C30 C31 1.374(6) . ?
C30 C35 1.383(6) . ?
C31 C32 1.392(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.414(6) . ?
C33 C37 1.479(5) . ?
C34 C35 1.392(5) . ?
C34 C36 1.506(6) . ?
C35 H35 0.9300 . ?
C37 C38 1.384(6) . ?
C37 C42 1.392(6) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(6) . ?
C40 C43 1.472(6) . ?
C41 C42 1.377(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.387(6) . ?
C43 C48 1.390(6) . ?
C44 C45 1.389(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(7) . ?
C46 C49 1.493(6) . ?
C47 C48 1.394(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.385(6) . ?
C49 C54 1.401(6) . ?
C50 C51 1.376(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(6) . ?
C52 C56 1.498(5) . ?
C53 C54 1.385(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.505(6) . ?

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 O12 91.80(13) 2_885 2_875 ?
O6 Ni1 O3W 88.70(11) 2_885 . ?
O12 Ni1 O3W 105.70(11) 2_875 . ?
O6 Ni1 O9 178.60(11) 2_885 . ?
O12 Ni1 O9 87.72(12) 2_875 . ?
O3W Ni1 O9 90.16(10) . . ?
O6 Ni1 O7 90.81(11) 2_885 . ?
O12 Ni1 O7 94.60(12) 2_875 . ?
O3W Ni1 O7 159.71(12) . . ?
O9 Ni1 O7 90.53(11) . . ?
O6 Ni1 O8 87.30(12) 2_885 . ?
O12 Ni1 O8 155.77(12) 2_875 . ?
O3W Ni1 O8 98.49(11) . . ?
O9 Ni1 O8 93.67(12) . . ?
O7 Ni1 O8 61.23(12) . . ?
O6 Ni1 C28 87.54(12) 2_885 . ?
O12 Ni1 C28 124.86(14) 2_875 . ?
O3W Ni1 C28 129.38(14) . . ?
O9 Ni1 C28 93.81(12) . . ?
O7 Ni1 C28 30.37(13) . . ?
O8 Ni1 C28 30.92(13) . . ?
O16 Ni2 O1 175.65(12) 2_666 . ?
O16 Ni2 O4 91.36(12) 2_666 2_676 ?
O1 Ni2 O4 86.09(12) . 2_676 ?
O16 Ni2 O1W 86.17(13) 2_666 . ?
O1 Ni2 O1W 90.22(13) . . ?
O4 Ni2 O1W 88.27(14) 2_676 . ?
O16 Ni2 O2W 93.14(11) 2_666 . ?
O1 Ni2 O2W 90.57(11) . . ?
O4 Ni2 O2W 94.01(12) 2_676 . ?
O1W Ni2 O2W 177.63(13) . . ?
O16 Ni2 O13 92.78(11) 2_666 . ?
O1 Ni2 O13 90.18(11) . . ?
O4 Ni2 O13 171.98(12) 2_676 . ?
O1W Ni2 O13 98.85(13) . . ?
O2W Ni2 O13 78.91(10) . . ?
O2 Ni3 O11 86.37(12) . 1_455 ?
O2 Ni3 O5 178.36(12) . 1_445 ?
O11 Ni3 O5 95.12(11) 1_455 1_445 ?
O2 Ni3 O3W 89.67(11) . 2_775 ?
O11 Ni3 O3W 97.10(11) 1_455 2_775 ?
O5 Ni3 O3W 89.45(11) 1_445 2_775 ?
O2 Ni3 O2W 93.04(11) . . ?
O11 Ni3 O2W 92.75(11) 1_455 . ?
O5 Ni3 O2W 87.59(11) 1_445 . ?
O3W Ni3 O2W 169.93(10) 2_775 . ?
O2 Ni3 O13 88.60(11) . . ?
O11 Ni3 O13 170.50(11) 1_455 . ?
O5 Ni3 O13 90.03(11) 1_445 . ?
O3W Ni3 O13 90.91(11) 2_775 . ?
O2W Ni3 O13 79.47(11) . . ?
C1 O1 Ni2 129.1(3) . . ?
C1 O2 Ni3 129.6(3) . . ?
C8 O4 Ni2 127.3(3) . 2_676 ?
C27 O5 Ni3 135.0(3) . 1_665 ?
C27 O6 Ni1 127.5(3) . 2_885 ?
C28 O7 Ni1 89.4(3) . . ?
C28 O8 Ni1 88.1(3) . . ?
C29 O9 Ni1 126.1(3) . . ?
C36 O11 Ni3 130.5(3) . 1_655 ?
C36 O12 Ni1 128.7(3) . 2_875 ?
C55 O13 Ni2 137.3(3) . . ?
C55 O13 Ni3 125.3(3) . . ?
Ni2 O13 Ni3 96.38(11) . . ?
C56 O16 Ni2 125.9(3) . 2_666 ?
Ni2 O1W H1WA 108(4) . . ?
Ni2 O1W H1WB 119(4) . . ?
H1WA O1W H1WB 127(5) . . ?
Ni3 O2W Ni2 97.70(12) . . ?
Ni3 O2W H2WA 112.1 . . ?
Ni2 O2W H2WA 112.2 . . ?
Ni3 O2W H2WB 112.2 . . ?
Ni2 O2W H2WB 112.3 . . ?
H2WA O2W H2WB 109.9 . . ?
Ni1 O3W Ni3 109.84(12) . 2_775 ?
Ni1 O3W H3WA 109.6 . . ?
Ni3 O3W H3WA 109.6 2_775 . ?
Ni1 O3W H3WB 109.8 . . ?
Ni3 O3W H3WB 109.8 2_775 . ?
H3WA O3W H3WB 108.2 . . ?
O2 C1 O1 126.6(4) . . ?
O2 C1 C2 116.5(4) . . ?
O1 C1 C2 117.0(4) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 120.8(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C10 118.8(4) . . ?
C6 C5 C10 123.7(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 116.2(4) . . ?
C5 C6 C8 124.2(4) . . ?
C6 C7 C2 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
O4 C8 O3 125.0(4) . . ?
O4 C8 C6 118.2(4) . . ?
O3 C8 C6 116.6(5) . . ?
C10 C9 C14 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C14 C9 H9 119.7 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C5 124.4(4) . . ?
C11 C10 C5 118.7(4) . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 122.1(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 115.3(4) . . ?
C14 C13 C15 123.5(5) . . ?
C12 C13 C15 121.1(5) . . ?
C13 C14 C9 123.6(5) . . ?
C13 C14 H14 118.2 . . ?
C9 C14 H14 118.2 . . ?
C15 C16 C17 120.4(13) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 125.7(13) . . ?
C18 C17 H17C 117.2 . . ?
C16 C17 H17C 117.2 . . ?
C20 C19 C18 121.9(13) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C15 117.6(12) . . ?
C19 C20 H20A 121.2 . . ?
C15 C20 H20A 121.2 . . ?
C16A C15 C20A 116.1(6) . . ?
C16 C15 C20 118.2(9) . . ?
C16 C15 C13 121.3(8) . . ?
C16A C15 C13 122.8(5) . . ?
C20A C15 C13 120.4(5) . . ?
C20 C15 C13 119.5(6) . . ?
C17A C18 C19A 116.3(6) . . ?
C17 C18 C19 113.8(9) . . ?
C17 C18 C21 122.9(7) . . ?
C17A C18 C21 121.0(5) . . ?
C19A C18 C21 121.6(5) . . ?
C19 C18 C21 122.3(6) . . ?
C15 C16A C17A 121.4(7) . . ?
C15 C16A H16B 119.3 . . ?
C17A C16A H16B 119.3 . . ?
C18 C17A C16A 122.0(7) . . ?
C18 C17A H17D 119.0 . . ?
C16A C17A H17D 119.0 . . ?
C20A C19A C18 120.8(7) . . ?
C20A C19A H19B 119.6 . . ?
C18 C19A H19B 119.6 . . ?
C19A C20A C15 122.0(7) . . ?
C19A C20A H20B 119.0 . . ?
C15 C20A H20B 119.0 . . ?
C22 C21 C26 116.9(4) . . ?
C22 C21 C18 119.7(4) . . ?
C26 C21 C18 123.4(4) . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C27 119.6(4) . . ?
C23 C24 C27 122.0(4) . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 C28 114.7(4) . . ?
C21 C26 C28 125.0(3) . . ?
O6 C27 O5 126.6(4) . . ?
O6 C27 C24 116.2(4) . . ?
O5 C27 C24 117.1(4) . . ?
O7 C28 O8 121.1(4) . . ?
O7 C28 C26 119.3(4) . . ?
O8 C28 C26 119.3(4) . . ?
O7 C28 Ni1 60.2(2) . . ?
O8 C28 Ni1 61.0(2) . . ?
C26 C28 Ni1 170.2(3) . . ?
O10 C29 O9 125.4(4) . . ?
O10 C29 C30 117.5(4) . . ?
O9 C29 C30 117.1(4) . . ?
C31 C30 C35 118.5(4) . . ?
C31 C30 C29 120.1(4) . . ?
C35 C30 C29 121.3(4) . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.8(4) . . ?
C32 C33 C37 118.5(4) . . ?
C34 C33 C37 123.7(4) . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 C36 118.3(4) . . ?
C33 C34 C36 122.2(3) . . ?
C30 C35 C34 122.2(4) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
O12 C36 O11 127.1(4) . . ?
O12 C36 C34 115.8(4) . . ?
O11 C36 C34 117.1(4) . . ?
C38 C37 C42 117.0(4) . . ?
C38 C37 C33 122.6(4) . . ?
C42 C37 C33 120.3(4) . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 117.9(4) . . ?
C39 C40 C43 122.0(4) . . ?
C41 C40 C43 120.2(4) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
C44 C43 C48 116.7(4) . . ?
C44 C43 C40 121.6(4) . . ?
C48 C43 C40 121.7(4) . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 118.8(4) . . ?
C45 C46 C49 120.8(4) . . ?
C47 C46 C49 120.3(4) . . ?
C46 C47 C48 119.6(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 122.3(5) . . ?
C43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C54 117.6(4) . . ?
C50 C49 C46 119.9(4) . . ?
C54 C49 C46 122.5(4) . . ?
C51 C50 C49 122.1(4) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 118.4(4) . . ?
C51 C52 C56 120.0(4) . . ?
C53 C52 C56 121.6(4) . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C49 120.4(4) . . ?
C53 C54 C55 119.1(4) . . ?
C49 C54 C55 120.6(3) . . ?
O14 C55 O13 122.7(4) . . ?
O14 C55 C54 118.4(4) . . ?
O13 C55 C54 118.8(4) . . ?
O15 C56 O16 125.4(4) . . ?
O15 C56 C52 117.0(4) . . ?
O16 C56 C52 117.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni3 O2 C1 O1 3.5(7) . . . . ?
Ni3 O2 C1 C2 -175.5(3) . . . . ?
Ni2 O1 C1 O2 1.8(7) . . . . ?
Ni2 O1 C1 C2 -179.1(3) . . . . ?
O2 C1 C2 C3 -33.5(6) . . . . ?
O1 C1 C2 C3 147.4(4) . . . . ?
O2 C1 C2 C7 147.2(4) . . . . ?
O1 C1 C2 C7 -31.9(6) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C3 C4 C5 C10 178.3(5) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C10 C5 C6 C7 -176.6(5) . . . . ?
C4 C5 C6 C8 -179.1(5) . . . . ?
C10 C5 C6 C8 4.7(8) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C8 C6 C7 C2 177.9(5) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
C1 C2 C7 C6 -179.8(4) . . . . ?
Ni2 O4 C8 O3 -10.6(7) 2_676 . . . ?
Ni2 O4 C8 C6 163.2(3) 2_676 . . . ?
C7 C6 C8 O4 -94.7(5) . . . . ?
C5 C6 C8 O4 84.1(6) . . . . ?
C7 C6 C8 O3 79.7(6) . . . . ?
C5 C6 C8 O3 -101.5(6) . . . . ?
C14 C9 C10 C11 1.7(9) . . . . ?
C14 C9 C10 C5 -174.7(5) . . . . ?
C4 C5 C10 C9 138.4(6) . . . . ?
C6 C5 C10 C9 -45.4(8) . . . . ?
C4 C5 C10 C11 -37.9(7) . . . . ?
C6 C5 C10 C11 138.3(5) . . . . ?
C9 C10 C11 C12 -2.1(9) . . . . ?
C5 C10 C11 C12 174.5(5) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C11 C12 C13 C14 2.5(9) . . . . ?
C11 C12 C13 C15 -178.2(5) . . . . ?
C12 C13 C14 C9 -3.0(10) . . . . ?
C15 C13 C14 C9 177.8(6) . . . . ?
C10 C9 C14 C13 0.9(11) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C17 C16 C15 C20 13(2) . . . . ?
C17 C16 C15 C13 -178.0(12) . . . . ?
C19 C20 C15 C16 -11.9(18) . . . . ?
C19 C20 C15 C13 179.3(10) . . . . ?
C14 C13 C15 C16 20.9(12) . . . . ?
C12 C13 C15 C16 -158.3(10) . . . . ?
C14 C13 C15 C16A 70.2(9) . . . . ?
C12 C13 C15 C16A -109.0(8) . . . . ?
C14 C13 C15 C20A -100.5(9) . . . . ?
C12 C13 C15 C20A 80.3(9) . . . . ?
C14 C13 C15 C20 -170.7(9) . . . . ?
C12 C13 C15 C20 10.1(10) . . . . ?
C16 C17 C18 C19 -11(2) . . . . ?
C16 C17 C18 C21 179.6(13) . . . . ?
C20 C19 C18 C17 12.2(19) . . . . ?
C20 C19 C18 C21 -178.8(11) . . . . ?
C20A C15 C16A C17A -10.0(13) . . . . ?
C13 C15 C16A C17A 179.0(8) . . . . ?
C19A C18 C17A C16A 7.2(13) . . . . ?
C21 C18 C17A C16A 175.7(7) . . . . ?
C15 C16A C17A C18 3.3(15) . . . . ?
C17A C18 C19A C20A -10.7(14) . . . . ?
C21 C18 C19A C20A -179.1(9) . . . . ?
C18 C19A C20A C15 4.0(17) . . . . ?
C16A C15 C20A C19A 6.4(15) . . . . ?
C13 C15 C20A C19A 177.7(9) . . . . ?
C17 C18 C21 C22 19.8(12) . . . . ?
C17A C18 C21 C22 -30.7(9) . . . . ?
C19A C18 C21 C22 137.3(7) . . . . ?
C19 C18 C21 C22 -148.2(9) . . . . ?
C17 C18 C21 C26 -161.0(10) . . . . ?
C17A C18 C21 C26 148.5(7) . . . . ?
C19A C18 C21 C26 -43.6(9) . . . . ?
C19 C18 C21 C26 31.0(10) . . . . ?
C26 C21 C22 C23 0.9(8) . . . . ?
C18 C21 C22 C23 -179.9(5) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C22 C23 C24 C25 -2.4(7) . . . . ?
C22 C23 C24 C27 177.4(4) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C27 C24 C25 C26 -178.1(4) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C24 C25 C26 C28 -179.1(4) . . . . ?
C22 C21 C26 C25 -1.6(7) . . . . ?
C18 C21 C26 C25 179.3(4) . . . . ?
C22 C21 C26 C28 177.8(5) . . . . ?
C18 C21 C26 C28 -1.4(7) . . . . ?
Ni1 O6 C27 O5 -7.7(7) 2_885 . . . ?
Ni1 O6 C27 C24 170.3(3) 2_885 . . . ?
Ni3 O5 C27 O6 -17.6(7) 1_665 . . . ?
Ni3 O5 C27 C24 164.4(3) 1_665 . . . ?
C25 C24 C27 O6 8.2(6) . . . . ?
C23 C24 C27 O6 -171.6(4) . . . . ?
C25 C24 C27 O5 -173.6(4) . . . . ?
C23 C24 C27 O5 6.6(6) . . . . ?
Ni1 O7 C28 O8 4.8(4) . . . . ?
Ni1 O7 C28 C26 -168.8(3) . . . . ?
Ni1 O8 C28 O7 -4.7(4) . . . . ?
Ni1 O8 C28 C26 168.8(3) . . . . ?
C25 C26 C28 O7 78.9(5) . . . . ?
C21 C26 C28 O7 -100.5(5) . . . . ?
C25 C26 C28 O8 -94.8(5) . . . . ?
C21 C26 C28 O8 85.8(5) . . . . ?
Ni1 O9 C29 O10 -1.7(7) . . . . ?
Ni1 O9 C29 C30 175.6(3) . . . . ?
O10 C29 C30 C31 -30.0(6) . . . . ?
O9 C29 C30 C31 152.4(4) . . . . ?
O10 C29 C30 C35 148.3(4) . . . . ?
O9 C29 C30 C35 -29.3(6) . . . . ?
C35 C30 C31 C32 1.4(7) . . . . ?
C29 C30 C31 C32 179.7(4) . . . . ?
C30 C31 C32 C33 -2.0(7) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C31 C32 C33 C37 179.2(4) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C37 C33 C34 C35 -177.5(4) . . . . ?
C32 C33 C34 C36 -174.3(4) . . . . ?
C37 C33 C34 C36 7.5(6) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
C29 C30 C35 C34 -178.1(4) . . . . ?
C33 C34 C35 C30 -1.3(6) . . . . ?
C36 C34 C35 C30 173.9(4) . . . . ?
Ni1 O12 C36 O11 -18.3(6) 2_875 . . . ?
Ni1 O12 C36 C34 159.3(3) 2_875 . . . ?
Ni3 O11 C36 O12 -19.7(6) 1_655 . . . ?
Ni3 O11 C36 C34 162.8(3) 1_655 . . . ?
C35 C34 C36 O12 -93.5(4) . . . . ?
C33 C34 C36 O12 81.5(5) . . . . ?
C35 C34 C36 O11 84.3(5) . . . . ?
C33 C34 C36 O11 -100.7(4) . . . . ?
C32 C33 C37 C38 -132.0(5) . . . . ?
C34 C33 C37 C38 46.2(7) . . . . ?
C32 C33 C37 C42 44.1(6) . . . . ?
C34 C33 C37 C42 -137.7(5) . . . . ?
C42 C37 C38 C39 -2.0(7) . . . . ?
C33 C37 C38 C39 174.2(4) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C38 C39 C40 C41 2.0(7) . . . . ?
C38 C39 C40 C43 -177.6(5) . . . . ?
C39 C40 C41 C42 -3.2(7) . . . . ?
C43 C40 C41 C42 176.4(5) . . . . ?
C40 C41 C42 C37 1.8(8) . . . . ?
C38 C37 C42 C41 0.7(7) . . . . ?
C33 C37 C42 C41 -175.6(4) . . . . ?
C39 C40 C43 C44 37.5(7) . . . . ?
C41 C40 C43 C44 -142.1(5) . . . . ?
C39 C40 C43 C48 -144.5(5) . . . . ?
C41 C40 C43 C48 35.9(7) . . . . ?
C48 C43 C44 C45 0.5(8) . . . . ?
C40 C43 C44 C45 178.6(4) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C44 C45 C46 C49 178.5(4) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C49 C46 C47 C48 -178.9(5) . . . . ?
C44 C43 C48 C47 -0.9(8) . . . . ?
C40 C43 C48 C47 -179.0(5) . . . . ?
C46 C47 C48 C43 0.7(9) . . . . ?
C45 C46 C49 C50 -54.0(7) . . . . ?
C47 C46 C49 C50 124.7(6) . . . . ?
C45 C46 C49 C54 126.4(5) . . . . ?
C47 C46 C49 C54 -54.9(7) . . . . ?
C54 C49 C50 C51 1.8(8) . . . . ?
C46 C49 C50 C51 -177.9(5) . . . . ?
C49 C50 C51 C52 -1.2(8) . . . . ?
C50 C51 C52 C53 -0.7(7) . . . . ?
C50 C51 C52 C56 177.7(4) . . . . ?
C51 C52 C53 C54 1.8(6) . . . . ?
C56 C52 C53 C54 -176.5(4) . . . . ?
C52 C53 C54 C49 -1.2(7) . . . . ?
C52 C53 C54 C55 178.4(4) . . . . ?
C50 C49 C54 C53 -0.6(7) . . . . ?
C46 C49 C54 C53 179.0(4) . . . . ?
C50 C49 C54 C55 179.8(4) . . . . ?
C46 C49 C54 C55 -0.5(7) . . . . ?
Ni2 O13 C55 O14 165.3(3) . . . . ?
Ni3 O13 C55 O14 -0.3(6) . . . . ?
Ni2 O13 C55 C54 -16.4(6) . . . . ?
Ni3 O13 C55 C54 178.0(2) . . . . ?
C53 C54 C55 O14 -86.1(5) . . . . ?
C49 C54 C55 O14 93.5(5) . . . . ?
C53 C54 C55 O13 95.6(5) . . . . ?
C49 C54 C55 O13 -84.8(5) . . . . ?
Ni2 O16 C56 O15 -5.4(6) 2_666 . . . ?
Ni2 O16 C56 C52 173.8(3) 2_666 . . . ?
C51 C52 C56 O15 -6.3(6) . . . . ?
C53 C52 C56 O15 172.1(4) . . . . ?
C51 C52 C56 O16 174.5(4) . . . . ?
C53 C52 C56 O16 -7.2(6) . . . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.003 0.503 693 163 ' '
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1479949'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 Co3 O25'
_chemical_formula_weight         1295.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   13.8441(6)
_cell_length_b                   17.6855(7)
_cell_length_c                   21.1859(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.435(4)
_cell_angle_gamma                90
_cell_volume                     5185.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1852
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12949
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             4576
_reflns_number_gt                2941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²] 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         4576
_refine_ls_number_parameters     389
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75361(5) 0.17157(4) 0.75653(3) 0.0237(2) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.13851(5) 0.7500 0.0223(2) Uani 1 2 d S T P . .
O1 O 0.6965(3) 0.2562(2) 0.70415(16) 0.0431(10) Uani 1 1 d . . . . .
O1W O 0.8855(3) 0.1817(2) 0.70593(15) 0.0464(10) Uani 1 1 d D . . . .
H1WA H 0.873(4) 0.169(4) 0.6697(13) 0.070 Uiso 1 1 d D U . . .
H1WB H 0.9216(15) 0.174(4) 0.7340(17) 0.070 Uiso 1 1 d D U . . .
O2 O 0.5429(2) 0.2210(2) 0.68921(14) 0.0342(9) Uani 1 1 d . . . . .
O2W O 0.6268(2) 0.14309(18) 0.80924(12) 0.0228(7) Uani 1 1 d . . . . .
H2WA H 0.6366 0.0944 0.8295 0.034 Uiso 1 1 d R U . . .
H2WB H 0.6179 0.1806 0.8420 0.034 Uiso 1 1 d R U . . .
O3 O 0.7894(2) 0.5258(2) 0.64495(15) 0.0382(9) Uani 1 1 d . . . . .
O4 O 0.6716(2) 0.58698(19) 0.69273(13) 0.0293(8) Uani 1 1 d D . . . .
O6 O 0.4322(2) 0.95071(18) 0.29968(13) 0.0276(8) Uani 1 1 d . . . . .
O5 O 0.2799(2) 0.9101(2) 0.31229(13) 0.0311(8) Uani 1 1 d . . . . .
O8 O 0.1942(3) 1.2576(2) 0.39567(14) 0.0375(9) Uani 1 1 d . . . . .
O7 O 0.2999(2) 1.24435(19) 0.31872(14) 0.0341(9) Uani 1 1 d . . . . .
C1 C 0.6105(4) 0.2667(3) 0.6847(2) 0.0277(12) Uani 1 1 d . . . . .
C2 C 0.5886(3) 0.3421(3) 0.6550(2) 0.0269(12) Uani 1 1 d . . . . .
C3 C 0.6545(4) 0.4012(3) 0.6606(2) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.7150 0.3921 0.6790 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6321(3) 0.4734(3) 0.63929(19) 0.0251(11) Uani 1 1 d . . . . .
C5 C 0.5436(3) 0.4874(3) 0.60712(19) 0.0273(12) Uani 1 1 d . . . . .
C6 C 0.4804(4) 0.4267(3) 0.5998(2) 0.0352(13) Uani 1 1 d . . . . .
H6 H 0.4223 0.4339 0.5776 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7032(4) 0.5340(3) 0.6598(2) 0.0236(11) Uani 1 1 d . . . . .
C8 C 0.5159(3) 0.5633(3) 0.58242(19) 0.0273(12) Uani 1 1 d . . . . .
C9 C 0.4188(4) 0.5854(3) 0.5796(2) 0.0369(13) Uani 1 1 d . . . . .
H9 H 0.3718 0.5516 0.5925 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3908(4) 0.6567(3) 0.5581(2) 0.0362(13) Uani 1 1 d . . . . .
H10 H 0.3257 0.6697 0.5574 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4580(4) 0.7086(3) 0.53775(19) 0.0275(12) Uani 1 1 d . . . . .
C12 C 0.5544(4) 0.6857(3) 0.5389(2) 0.0355(13) Uani 1 1 d . . . . .
H12 H 0.6011 0.7188 0.5245 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5825(4) 0.6155(3) 0.5607(2) 0.0316(13) Uani 1 1 d . . . . .
H13 H 0.6476 0.6026 0.5609 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4289(4) 0.7845(3) 0.51454(19) 0.0292(12) Uani 1 1 d . . . . .
C15 C 0.3490(4) 0.8225(3) 0.5381(2) 0.0334(13) Uani 1 1 d . . . . .
H15 H 0.3138 0.8006 0.5702 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3214(4) 0.8924(3) 0.5141(2) 0.0328(13) Uani 1 1 d . . . . .
H16 H 0.2688 0.9173 0.5311 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3710(3) 0.9263(3) 0.46522(19) 0.0266(12) Uani 1 1 d . . . . .
C18 C 0.4511(4) 0.8894(3) 0.4434(2) 0.0338(13) Uani 1 1 d . . . . .
H18 H 0.4867 0.9116 0.4117 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4798(4) 0.8199(3) 0.4676(2) 0.0337(13) Uani 1 1 d . . . . .
H19 H 0.5344 0.7966 0.4519 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3392(3) 1.0003(3) 0.43889(19) 0.0250(11) Uani 1 1 d . . . . .
C22 C 0.3154(3) 1.0591(3) 0.4788(2) 0.0278(12) Uani 1 1 d . . . . .
H21 H 0.3185 1.0509 0.5221 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2870(3) 1.1296(3) 0.4567(2) 0.0293(12) Uani 1 1 d . . . . .
H22 H 0.2691 1.1670 0.4850 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2852(3) 1.1447(3) 0.39231(19) 0.0246(11) Uani 1 1 d . . . . .
C24 C 0.3088(3) 1.0862(3) 0.35150(19) 0.0241(11) Uani 1 1 d . . . . .
H24 H 0.3083 1.0956 0.3083 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3332(3) 1.0141(3) 0.37293(18) 0.0221(11) Uani 1 1 d . . . . .
C27 C 0.2567(4) 1.2220(3) 0.3680(2) 0.0271(12) Uani 1 1 d . . . . .
C21 C 0.3499(4) 0.9525(3) 0.32488(19) 0.0245(11) Uani 1 1 d . . . . .
C1A C 0.5010(4) 0.3560(3) 0.6243(2) 0.0366(13) Uani 1 1 d . . . . .
H49 H 0.4556 0.3174 0.6202 0.044 Uiso 1 1 calc R U . . .
O3W O 0.5000 0.5485(3) 0.7500 0.101(3) Uani 1 2 d DGS T P . .
H3WA H 0.5053 0.5647 0.7125 0.152 Uiso 0.5 1 d DG U P . .
H3WB H 0.5559 0.5426 0.7667 0.152 Uiso 0.5 1 d DG U P . .
O4W O 1.0090(3) 0.2958(3) 0.6895(3) 0.112(2) Uani 1 1 d DG . . . .
H4WA H 0.9623 0.3228 0.7017 0.167 Uiso 1 1 d DG U . . .
H4WB H 1.0381 0.3188 0.6603 0.167 Uiso 1 1 d DG U . . .
O5W O 0.9542(3) 0.4357(3) 0.6430(3) 0.080(4) Uani 0.5 1 d DG . P A 1
O6W O 0.93958(17) 0.4271(2) 0.6813(3) 0.089(4) Uani 0.5 1 d G . P B 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
Co1 O1 2.014(3) . ?
Co1 O7 2.077(3) 8_566 ?
Co1 O5 2.096(3) 5_666 ?
Co1 O4 2.100(3) 4_646 ?
Co1 O1W 2.148(4) . ?
Co1 O2W 2.163(3) . ?
Co2 O2 2.045(3) 2_656 ?
Co2 O2 2.045(3) . ?
Co2 O6 2.128(3) 5_666 ?
Co2 O6 2.128(3) 6_566 ?
Co2 O2W 2.134(3) . ?
Co2 O2W 2.134(3) 2_656 ?
O1 C1 1.264(5) . ?
O2 C1 1.242(6) . ?
O3 C7 1.250(5) . ?
O4 C7 1.253(5) . ?
O4 Co1 2.100(3) 4_656 ?
O6 C21 1.271(5) . ?
O6 Co2 2.128(3) 5_666 ?
O5 C21 1.248(6) . ?
O5 Co1 2.096(3) 5_666 ?
O8 C27 1.231(5) . ?
O7 C27 1.279(5) . ?
O7 Co1 2.077(3) 8_465 ?
C1 C2 1.502(7) . ?
C2 C1A 1.383(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.386(7) . ?
C4 C5 1.410(6) . ?
C4 C7 1.512(7) . ?
C5 C6 1.391(7) . ?
C5 C8 1.487(7) . ?
C6 C1A 1.381(7) . ?
C8 C13 1.391(7) . ?
C8 C9 1.399(7) . ?
C9 C10 1.393(7) . ?
C10 C11 1.383(7) . ?
C11 C12 1.394(7) . ?
C11 C14 1.482(7) . ?
C12 C13 1.377(7) . ?
C14 C19 1.384(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.377(7) . ?
C17 C20 1.485(6) . ?
C18 C19 1.386(7) . ?
C20 C22 1.385(6) . ?
C20 C23 1.419(6) . ?
C22 C26 1.386(7) . ?
C26 C25 1.389(6) . ?
C25 C24 1.393(6) . ?
C25 C27 1.509(6) . ?
C24 C23 1.392(6) . ?
C23 C21 1.513(6) . ?

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
O1 Co1 O7 85.86(14) . 8_566 ?
O1 Co1 O5 92.98(14) . 5_666 ?
O7 Co1 O5 173.64(13) 8_566 5_666 ?
O1 Co1 O4 173.53(14) . 4_646 ?
O7 Co1 O4 92.58(13) 8_566 4_646 ?
O5 Co1 O4 87.88(13) 5_666 4_646 ?
O1 Co1 O1W 89.43(15) . . ?
O7 Co1 O1W 90.26(14) 8_566 . ?
O5 Co1 O1W 83.47(14) 5_666 . ?
O4 Co1 O1W 84.29(14) 4_646 . ?
O1 Co1 O2W 98.34(13) . . ?
O7 Co1 O2W 94.62(11) 8_566 . ?
O5 Co1 O2W 91.73(12) 5_666 . ?
O4 Co1 O2W 88.04(12) 4_646 . ?
O1W Co1 O2W 171.09(15) . . ?
O2 Co2 O2 88.9(2) 2_656 . ?
O2 Co2 O6 168.42(12) 2_656 5_666 ?
O2 Co2 O6 94.53(13) . 5_666 ?
O2 Co2 O6 94.53(13) 2_656 6_566 ?
O2 Co2 O6 168.42(12) . 6_566 ?
O6 Co2 O6 84.28(18) 5_666 6_566 ?
O2 Co2 O2W 81.39(12) 2_656 . ?
O2 Co2 O2W 95.49(12) . . ?
O6 Co2 O2W 87.28(12) 5_666 . ?
O6 Co2 O2W 95.95(11) 6_566 . ?
O2 Co2 O2W 95.49(12) 2_656 2_656 ?
O2 Co2 O2W 81.38(12) . 2_656 ?
O6 Co2 O2W 95.95(11) 5_666 2_656 ?
O6 Co2 O2W 87.28(12) 6_566 2_656 ?
O2W Co2 O2W 175.65(18) . 2_656 ?
C1 O1 Co1 130.0(3) . . ?
C1 O2 Co2 138.1(3) . . ?
Co2 O2W Co1 111.80(12) . . ?
C7 O4 Co1 130.0(3) . 4_656 ?
C21 O6 Co2 129.6(3) . 5_666 ?
C21 O5 Co1 136.0(3) . 5_666 ?
C27 O7 Co1 126.6(3) . 8_465 ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 116.4(4) . . ?
C1A C2 C3 118.1(4) . . ?
C1A C2 C1 121.3(4) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 C7 114.9(4) . . ?
C5 C4 C7 124.5(4) . . ?
C6 C5 C4 117.0(4) . . ?
C6 C5 C8 120.1(4) . . ?
C4 C5 C8 122.9(4) . . ?
C1A C6 C5 122.2(4) . . ?
O3 C7 O4 125.2(4) . . ?
O3 C7 C4 117.6(4) . . ?
O4 C7 C4 117.1(4) . . ?
C13 C8 C9 116.4(5) . . ?
C13 C8 C5 123.2(4) . . ?
C9 C8 C5 120.4(4) . . ?
C10 C9 C8 121.7(5) . . ?
C11 C10 C9 121.2(5) . . ?
C10 C11 C12 116.9(5) . . ?
C10 C11 C14 121.6(4) . . ?
C12 C11 C14 121.4(5) . . ?
C13 C12 C11 122.0(5) . . ?
C12 C13 C8 121.7(5) . . ?
C19 C14 C15 117.4(5) . . ?
C19 C14 C11 120.7(4) . . ?
C15 C14 C11 121.9(4) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 121.3(5) . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 C20 121.6(4) . . ?
C16 C17 C20 120.8(4) . . ?
C17 C18 C19 121.4(5) . . ?
C14 C19 C18 121.5(5) . . ?
C22 C20 C23 117.5(4) . . ?
C22 C20 C17 120.4(4) . . ?
C23 C20 C17 122.1(4) . . ?
C20 C22 C26 122.7(4) . . ?
C22 C26 C25 120.2(4) . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 C27 120.5(4) . . ?
C24 C25 C27 121.7(4) . . ?
C23 C24 C25 122.5(4) . . ?
C24 C23 C20 119.1(4) . . ?
C24 C23 C21 118.7(4) . . ?
C20 C23 C21 122.2(4) . . ?
O8 C27 O7 125.4(5) . . ?
O8 C27 C25 118.8(4) . . ?
O7 C27 C25 115.8(4) . . ?
O5 C21 O6 126.5(4) . . ?
O5 C21 C23 116.4(4) . . ?
O6 C21 C23 117.0(4) . . ?
C6 C1A C2 120.5(5) . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.090

