# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rt_1_38_1_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H106 Co4 N2 O24'
_chemical_formula_sum            'C64 H106 Co4 N2 O24'
_chemical_formula_weight         1523.22

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'

_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                   12.1420(5)
_cell_length_b                   13.3720(5)
_cell_length_c                   14.1654(6)
_cell_angle_alpha                62.550(2)
_cell_angle_beta                 80.916(2)
_cell_angle_gamma                71.263(2)
_cell_volume                     1932.70(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.914
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35172
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8772
_reflns_number_gt                7532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
A model of disorder was introduced for 3 t-butyl moities. 
Almost all t-butyl moieties were restrained to have a geometry similar to the C29-C32 moitie which is well defined and not disordered.
Restraints on Uij's (SIMU-DELU) were applied on some group.  
H atoms of NH and OH functions were located from Fourier diference map.
H atom on disordered O10 was not located.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+3.5109P] 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         8772
_refine_ls_number_parameters     540
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.064
_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 0.20303(4) 0.40181(4) 0.66438(3) 0.02897(12) Uani 1 1 d . . . . .
Co2 Co -0.00655(3) 0.36677(3) 0.55434(3) 0.02599(12) Uani 1 1 d . . . . .
O1 O 0.11685(17) 0.46148(17) 0.52038(15) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.33612(19) 0.4328(2) 0.55117(18) 0.0337(5) Uani 1 1 d . . . . .
O3 O 0.0878(3) 0.3430(3) 0.7867(2) 0.0520(7) Uani 1 1 d . . . . .
O4 O -0.0610(2) 0.3661(2) 0.70013(18) 0.0413(5) Uani 1 1 d . . . . .
O5 O 0.2575(2) 0.2330(2) 0.6721(2) 0.0432(6) Uani 1 1 d . . . . .
O6 O 0.1094(2) 0.20052(19) 0.6271(2) 0.0385(5) Uani 1 1 d . . . . .
O7 O 0.0280(2) 0.3649(2) 0.40851(19) 0.0362(5) Uani 1 1 d . . . . .
O8 O -0.1401(2) 0.4415(2) 0.3225(2) 0.0424(6) Uani 1 1 d . . . . .
O9 O 0.3241(2) 0.3426(2) 0.78675(19) 0.0449(6) Uani 1 1 d . . . . .
O10 O 0.2351(5) 0.4351(6) 0.8750(5) 0.0846(17) Uani 0.7 1 d D . P A 1
O10B O 0.2029(8) 0.3210(13) 0.9306(7) 0.072(4) Uani 0.3 1 d D . P A 2
O11 O -0.1438(2) 0.2895(2) 0.5807(2) 0.0397(5) Uani 1 1 d . . . . .
O12 O -0.0585(3) 0.1010(2) 0.6775(3) 0.0613(9) Uani 1 1 d . . . . .
H12 H 0.001(4) 0.1256(19) 0.648(2) 0.092 Uiso 1 1 d R U . . .
N1 N 0.2057(2) 0.4360(2) 0.4531(2) 0.0285(5) Uani 1 1 d D . . . .
H1 H 0.1854(5) 0.4492(4) 0.3926(13) 0.034 Uiso 1 1 d DR U . . .
C1 C 0.3138(3) 0.4267(3) 0.4718(2) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.4039(3) 0.3998(3) 0.3964(3) 0.0326(6) Uani 1 1 d . . . . .
C3 C 0.5063(3) 0.4303(3) 0.3845(3) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.5165 0.4694 0.4225 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5937(3) 0.4032(3) 0.3168(3) 0.0444(8) Uani 1 1 d . . . . .
H4 H 0.6642 0.4225 0.3100 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5791(4) 0.3487(4) 0.2594(3) 0.0536(10) Uani 1 1 d . . . . .
H5 H 0.6384 0.3326 0.2117 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4774(4) 0.3173(4) 0.2713(4) 0.0606(12) Uani 1 1 d . . . . .
H6 H 0.4678 0.2781 0.2331 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3900(3) 0.3436(4) 0.3391(4) 0.0505(9) Uani 1 1 d . . . . .
H7 H 0.3201 0.3230 0.3466 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0104(3) 0.3345(3) 0.7837(3) 0.0374(7) Uani 1 1 d . . . . .
C9A C -0.0750(4) 0.2855(4) 0.8896(3) 0.0569(11) Uani 0.5 1 d . . P B 1
C10A C -0.1286(17) 0.1958(14) 0.8851(11) 0.095(5) Uani 0.5 1 d . . P B 1
H10A H -0.1543 0.1483 0.9566 0.142 Uiso 0.5 1 calc R U P B 1
H10B H -0.0698 0.1444 0.8587 0.142 Uiso 0.5 1 calc R U P B 1
H10C H -0.1953 0.2386 0.8373 0.142 Uiso 0.5 1 calc R U P B 1
C11A C 0.0130(19) 0.2053(19) 0.9797(11) 0.100(7) Uani 0.5 1 d . . P B 1
H11A H 0.0628 0.2493 0.9816 0.149 Uiso 0.5 1 calc R U P B 1
H11B H 0.0611 0.1378 0.9672 0.149 Uiso 0.5 1 calc R U P B 1
H11C H -0.0286 0.1774 1.0478 0.149 Uiso 0.5 1 calc R U P B 1
C12A C -0.163(2) 0.375(2) 0.908(2) 0.139(12) Uani 0.5 1 d . . P B 1
H12A H -0.1267 0.4271 0.9158 0.209 Uiso 0.5 1 calc R U P B 1
H12B H -0.2060 0.3395 0.9735 0.209 Uiso 0.5 1 calc R U P B 1
H12C H -0.2164 0.4214 0.8481 0.209 Uiso 0.5 1 calc R U P B 1
C9B C -0.0750(4) 0.2855(4) 0.8896(3) 0.0569(11) Uani 0.5 1 d D U P B 2
C10B C -0.1925(13) 0.277(2) 0.8733(12) 0.140(9) Uani 0.5 1 d D U P B 2
H10D H -0.1813 0.2320 0.8325 0.210 Uiso 0.5 1 calc R U P B 2
H10E H -0.2439 0.3562 0.8343 0.210 Uiso 0.5 1 calc R U P B 2
H10F H -0.2277 0.2376 0.9427 0.210 Uiso 0.5 1 calc R U P B 2
C11B C 0.001(2) 0.1762(19) 0.9666(19) 0.183(14) Uani 0.5 1 d D U P B 2
H11D H 0.0729 0.1901 0.9739 0.274 Uiso 0.5 1 calc R U P B 2
H11E H 0.0196 0.1154 0.9414 0.274 Uiso 0.5 1 calc R U P B 2
H11F H -0.0390 0.1500 1.0357 0.274 Uiso 0.5 1 calc R U P B 2
C12B C -0.110(2) 0.3845(19) 0.9252(19) 0.117(8) Uani 0.5 1 d D U P B 2
H12D H -0.1452 0.3568 0.9967 0.176 Uiso 0.5 1 calc R U P B 2
H12E H -0.1671 0.4527 0.8754 0.176 Uiso 0.5 1 calc R U P B 2
H12F H -0.0415 0.4069 0.9263 0.176 Uiso 0.5 1 calc R U P B 2
C13 C 0.2121(3) 0.1691(3) 0.6594(3) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.2856(3) 0.0422(3) 0.6862(3) 0.0449(8) Uani 1 1 d . U . . .
C15 C 0.2604(7) 0.0016(6) 0.6121(7) 0.121(3) Uani 1 1 d . U . . .
H15A H 0.2886 0.0455 0.5405 0.181 Uiso 1 1 calc R U . . .
H15B H 0.1763 0.0152 0.6104 0.181 Uiso 1 1 calc R U . . .
H15C H 0.2998 -0.0825 0.6366 0.181 Uiso 1 1 calc R U . . .
C16 C 0.2484(9) -0.0355(5) 0.7960(6) 0.145(4) Uani 1 1 d . U . . .
H16A H 0.2785 -0.1179 0.8084 0.217 Uiso 1 1 calc R U . . .
H16B H 0.1633 -0.0139 0.8010 0.217 Uiso 1 1 calc R U . . .
H16C H 0.2795 -0.0250 0.8496 0.217 Uiso 1 1 calc R U . . .
C17 C 0.4115(5) 0.0301(6) 0.6898(9) 0.130(3) Uani 1 1 d . U . . .
H17A H 0.4563 -0.0524 0.7117 0.195 Uiso 1 1 calc R U . . .
H17B H 0.4230 0.0560 0.7409 0.195 Uiso 1 1 calc R U . . .
H17C H 0.4379 0.0786 0.6190 0.195 Uiso 1 1 calc R U . . .
C18 C -0.0393(3) 0.3707(3) 0.3458(3) 0.0319(6) Uani 1 1 d . . . . .
C19A C 0.0038(3) 0.2830(3) 0.2980(3) 0.0477(9) Uani 0.75 1 d D U P C 1
C20A C 0.1374(5) 0.2502(6) 0.2884(6) 0.0588(15) Uani 0.75 1 d D U P C 1
H20A H 0.1650 0.1901 0.2622 0.088 Uiso 0.75 1 calc R U P C 1
H20B H 0.1708 0.2196 0.3583 0.088 Uiso 0.75 1 calc R U P C 1
H20C H 0.1614 0.3202 0.2385 0.088 Uiso 0.75 1 calc R U P C 1
C21A C -0.0260(8) 0.1708(6) 0.3779(8) 0.087(3) Uani 0.75 1 d D U P C 1
H21A H -0.1107 0.1864 0.3857 0.130 Uiso 0.75 1 calc R U P C 1
H21B H 0.0079 0.1438 0.4469 0.130 Uiso 0.75 1 calc R U P C 1
H21C H 0.0057 0.1100 0.3527 0.130 Uiso 0.75 1 calc R U P C 1
C22A C -0.0486(9) 0.3329(10) 0.1904(7) 0.119(4) Uani 0.75 1 d D U P C 1
H22A H -0.1320 0.3394 0.1989 0.179 Uiso 0.75 1 calc R U P C 1
H22B H -0.0104 0.2808 0.1566 0.179 Uiso 0.75 1 calc R U P C 1
H22C H -0.0375 0.4109 0.1459 0.179 Uiso 0.75 1 calc R U P C 1
C19B C 0.0038(3) 0.2830(3) 0.2980(3) 0.0477(9) Uani 0.25 1 d D U P C 2
C20B C 0.066(3) 0.1636(17) 0.381(2) 0.156(18) Uani 0.25 1 d D U P C 2
H20D H 0.0948 0.1084 0.3494 0.234 Uiso 0.25 1 calc R U P C 2
H20E H 0.0127 0.1351 0.4400 0.234 Uiso 0.25 1 calc R U P C 2
H20F H 0.1323 0.1698 0.4081 0.234 Uiso 0.25 1 calc R U P C 2
C21B C -0.1010(13) 0.2697(19) 0.2605(18) 0.071(6) Uani 0.25 1 d D U P C 2
H21D H -0.1477 0.3472 0.2115 0.106 Uiso 0.25 1 calc R U P C 2
H21E H -0.1490 0.2344 0.3222 0.106 Uiso 0.25 1 calc R U P C 2
H21F H -0.0731 0.2191 0.2240 0.106 Uiso 0.25 1 calc R U P C 2
C22B C 0.077(2) 0.333(3) 0.2015(18) 0.124(11) Uani 0.25 1 d D U P C 2
H22D H 0.0269 0.3856 0.1395 0.186 Uiso 0.25 1 calc R U P C 2
H22E H 0.1329 0.2691 0.1885 0.186 Uiso 0.25 1 calc R U P C 2
H22F H 0.1193 0.3776 0.2136 0.186 Uiso 0.25 1 calc R U P C 2
C23 C 0.3124(4) 0.3340(5) 0.8734(4) 0.0720(14) Uani 1 1 d D . . . .
C24A C 0.3976(4) 0.2745(5) 0.9596(3) 0.0643(13) Uani 0.5 1 d D U P A 1
C25A C 0.4879(14) 0.3319(17) 0.9501(14) 0.122(8) Uani 0.5 1 d D U P A 1
H25A H 0.5301 0.3450 0.8824 0.183 Uiso 0.5 1 calc R U P A 1
H25B H 0.5424 0.2812 1.0091 0.183 Uiso 0.5 1 calc R U P A 1
H25C H 0.4506 0.4075 0.9525 0.183 Uiso 0.5 1 calc R U P A 1
C26A C 0.3313(11) 0.2482(12) 1.0617(7) 0.079(3) Uani 0.5 1 d D U P A 1
H26A H 0.3856 0.2039 1.1212 0.119 Uiso 0.5 1 calc R U P A 1
H26B H 0.2805 0.2015 1.0676 0.119 Uiso 0.5 1 calc R U P A 1
H26C H 0.2839 0.3220 1.0637 0.119 Uiso 0.5 1 calc R U P A 1
C27A C 0.4573(15) 0.1525(11) 0.9562(10) 0.124(7) Uani 0.5 1 d D U P A 1
H27A H 0.5396 0.1455 0.9367 0.187 Uiso 0.5 1 calc R U P A 1
H27B H 0.4186 0.1476 0.9034 0.187 Uiso 0.5 1 calc R U P A 1
H27C H 0.4507 0.0886 1.0264 0.187 Uiso 0.5 1 calc R U P A 1
C24B C 0.3976(4) 0.2745(5) 0.9596(3) 0.0643(13) Uani 0.5 1 d D U P A 2
C25B C 0.365(2) 0.3847(12) 0.9913(13) 0.157(8) Uani 0.5 1 d D U P A 2
H25D H 0.3713 0.4561 0.9280 0.235 Uiso 0.5 1 calc R U P A 2
H25E H 0.4182 0.3665 1.0457 0.235 Uiso 0.5 1 calc R U P A 2
H25F H 0.2847 0.3970 1.0192 0.235 Uiso 0.5 1 calc R U P A 2
C26B C 0.3913(16) 0.1745(13) 1.0609(10) 0.126(7) Uani 0.5 1 d D U P A 2
H26D H 0.3683 0.2008 1.1172 0.188 Uiso 0.5 1 calc R U P A 2
H26E H 0.4676 0.1159 1.0772 0.188 Uiso 0.5 1 calc R U P A 2
H26F H 0.3337 0.1395 1.0568 0.188 Uiso 0.5 1 calc R U P A 2
C27B C 0.5163(10) 0.2780(18) 0.9110(12) 0.104(6) Uani 0.5 1 d D U P A 2
H27D H 0.5447 0.2196 0.8827 0.156 Uiso 0.5 1 calc R U P A 2
H27E H 0.5698 0.2601 0.9654 0.156 Uiso 0.5 1 calc R U P A 2
H27F H 0.5120 0.3564 0.8533 0.156 Uiso 0.5 1 calc R U P A 2
C28 C -0.1507(3) 0.1904(3) 0.6366(3) 0.0364(7) Uani 1 1 d . . . . .
C29 C -0.2652(3) 0.1595(3) 0.6604(3) 0.0432(8) Uani 1 1 d D . . . .
C30 C -0.2794(4) 0.1252(4) 0.5743(4) 0.0622(12) Uani 1 1 d D . . . .
H30A H -0.3531 0.1056 0.5858 0.093 Uiso 1 1 calc R U . . .
H30B H -0.2148 0.0568 0.5782 0.093 Uiso 1 1 calc R U . . .
H30C H -0.2794 0.1912 0.5040 0.093 Uiso 1 1 calc R U . . .
C31 C -0.2642(4) 0.0575(4) 0.7696(4) 0.0611(11) Uani 1 1 d D . . . .
H31A H -0.2557 0.0801 0.8241 0.092 Uiso 1 1 calc R U . . .
H31B H -0.1988 -0.0104 0.7736 0.092 Uiso 1 1 calc R U . . .
H31C H -0.3373 0.0368 0.7815 0.092 Uiso 1 1 calc R U . . .
C32 C -0.3640(3) 0.2677(3) 0.6525(4) 0.0521(9) Uani 1 1 d D . . . .
H32A H -0.3495 0.2960 0.7008 0.078 Uiso 1 1 calc R U . . .
H32B H -0.4376 0.2472 0.6722 0.078 Uiso 1 1 calc R U . . .
H32C H -0.3685 0.3296 0.5793 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.065(3) . ?
Co1 O8 2.072(2) 2_566 ?
Co1 O2 2.087(2) . ?
Co1 O5 2.092(2) . ?
Co1 O1 2.128(2) . ?
Co1 O9 2.141(2) . ?
Co2 O7 2.052(2) . ?
Co2 O4 2.064(2) . ?
Co2 O6 2.079(2) . ?
Co2 O1 2.102(2) 2_566 ?
Co2 O1 2.124(2) . ?
Co2 O11 2.130(2) . ?
O1 N1 1.388(3) . ?
O1 Co2 2.102(2) 2_566 ?
O2 C1 1.240(4) . ?
O3 C8 1.243(4) . ?
O4 C8 1.249(4) . ?
O5 C13 1.243(4) . ?
O6 C13 1.267(4) . ?
O7 C18 1.260(4) . ?
O8 C18 1.265(4) . ?
O8 Co1 2.072(2) 2_566 ?
O9 C23 1.168(5) . ?
O10 C23 1.383(7) . ?
O10B C23 1.460(9) . ?
O11 C28 1.214(4) . ?
O12 C28 1.313(4) . ?
O12 H12 0.86(6) . ?
N1 C1 1.337(4) . ?
N1 H1 0.851(18) . ?
C1 C2 1.483(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9A 1.532(5) . ?
C9A C12A 1.43(2) . ?
C9A C11A 1.534(16) . ?
C9A C10A 1.566(14) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.537(4) . ?
C14 C15 1.491(7) . ?
C14 C17 1.491(7) . ?
C14 C16 1.513(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19A 1.527(4) . ?
C19A C22A 1.506(7) . ?
C19A C21A 1.522(7) . ?
C19A C20A 1.540(7) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24A 1.473(6) . ?
C24A C25A 1.486(12) . ?
C24A C26A 1.487(9) . ?
C24A C27A 1.578(10) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C29 1.520(5) . ?
C29 C31 1.517(5) . ?
C29 C32 1.524(5) . ?
C29 C30 1.538(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
O3 Co1 O8 85.28(12) . 2_566 ?
O3 Co1 O2 170.65(11) . . ?
O8 Co1 O2 102.72(10) 2_566 . ?
O3 Co1 O5 87.34(12) . . ?
O8 Co1 O5 172.17(11) 2_566 . ?
O2 Co1 O5 84.43(10) . . ?
O3 Co1 O1 106.56(9) . . ?
O8 Co1 O1 96.45(9) 2_566 . ?
O2 Co1 O1 77.64(8) . . ?
O5 Co1 O1 88.16(9) . . ?
O3 Co1 O9 85.94(10) . . ?
O8 Co1 O9 87.86(10) 2_566 . ?
O2 Co1 O9 89.49(9) . . ?
O5 Co1 O9 89.01(10) . . ?
O1 Co1 O9 167.03(9) . . ?
O7 Co2 O4 172.91(10) . . ?
O7 Co2 O6 91.06(10) . . ?
O4 Co2 O6 91.12(10) . . ?
O7 Co2 O1 88.96(8) . 2_566 ?
O4 Co2 O1 89.20(9) . 2_566 ?
O6 Co2 O1 177.10(8) . 2_566 ?
O7 Co2 O1 89.63(9) . . ?
O4 Co2 O1 96.85(9) . . ?
O6 Co2 O1 96.06(8) . . ?
O1 Co2 O1 81.03(8) 2_566 . ?
O7 Co2 O11 90.29(10) . . ?
O4 Co2 O11 82.97(10) . . ?
O6 Co2 O11 90.06(9) . . ?
O1 Co2 O11 92.84(8) 2_566 . ?
O1 Co2 O11 173.87(8) . . ?
N1 O1 Co2 112.08(15) . 2_566 ?
N1 O1 Co2 112.52(15) . . ?
Co2 O1 Co2 98.97(8) 2_566 . ?
N1 O1 Co1 104.03(15) . . ?
Co2 O1 Co1 121.45(9) 2_566 . ?
Co2 O1 Co1 107.89(9) . . ?
C1 O2 Co1 109.9(2) . . ?
C8 O3 Co1 129.8(2) . . ?
C8 O4 Co2 134.3(2) . . ?
C13 O5 Co1 136.3(2) . . ?
C13 O6 Co2 130.7(2) . . ?
C18 O7 Co2 129.7(2) . . ?
C18 O8 Co1 126.7(2) . 2_566 ?
C23 O9 Co1 132.7(3) . . ?
C28 O11 Co2 131.8(2) . . ?
C28 O12 H12 106.9 . . ?
C1 N1 O1 118.3(2) . . ?
C1 N1 H1 122.1 . . ?
O1 N1 H1 116.5 . . ?
O2 C1 N1 121.2(3) . . ?
O2 C1 C2 123.5(3) . . ?
N1 C1 C2 115.2(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 118.4(3) . . ?
C7 C2 C1 122.2(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 124.4(3) . . ?
O3 C8 C9A 117.6(3) . . ?
O4 C8 C9A 118.0(3) . . ?
C12A C9A C8 112.5(11) . . ?
C12A C9A C11A 114.5(15) . . ?
C8 C9A C11A 109.7(9) . . ?
C12A C9A C10A 111.0(13) . . ?
C8 C9A C10A 106.5(6) . . ?
C11A C9A C10A 101.8(11) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O5 C13 O6 124.8(3) . . ?
O5 C13 C14 117.4(3) . . ?
O6 C13 C14 117.8(3) . . ?
C15 C14 C17 113.1(6) . . ?
C15 C14 C16 106.4(6) . . ?
C17 C14 C16 108.0(6) . . ?
C15 C14 C13 111.0(3) . . ?
C17 C14 C13 110.7(4) . . ?
C16 C14 C13 107.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 O8 124.6(3) . . ?
O7 C18 C19A 117.0(3) . . ?
O8 C18 C19A 118.4(3) . . ?
C22A C19A C21A 112.9(7) . . ?
C22A C19A C18 111.1(4) . . ?
C21A C19A C18 106.9(4) . . ?
C22A C19A C20A 109.9(6) . . ?
C21A C19A C20A 106.1(5) . . ?
C18 C19A C20A 109.8(3) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O9 C23 O10 110.3(5) . . ?
O9 C23 C24A 129.7(5) . . ?
O10 C23 C24A 111.7(5) . . ?
O9 C23 O10B 119.7(5) . . ?
C23 C24A C25A 117.3(7) . . ?
C23 C24A C26A 107.4(6) . . ?
C25A C24A C26A 113.2(10) . . ?
C23 C24A C27A 102.3(6) . . ?
C25A C24A C27A 109.6(11) . . ?
C26A C24A C27A 106.1(8) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O11 C28 O12 122.1(3) . . ?
O11 C28 C29 122.8(3) . . ?
O12 C28 C29 115.1(3) . . ?
C31 C29 C28 111.1(3) . . ?
C31 C29 C32 110.8(3) . . ?
C28 C29 C32 109.0(3) . . ?
C31 C29 C30 109.9(3) . . ?
C28 C29 C30 106.5(3) . . ?
C32 C29 C30 109.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
Co2 O1 N1 C1 108.7(2) 2_566 . . . ?
Co2 O1 N1 C1 -140.8(2) . . . . ?
Co1 O1 N1 C1 -24.3(3) . . . . ?
Co1 O2 C1 N1 18.8(3) . . . . ?
Co1 O2 C1 C2 -156.3(2) . . . . ?
O1 N1 C1 O2 4.8(4) . . . . ?
O1 N1 C1 C2 -179.8(2) . . . . ?
O2 C1 C2 C3 -27.9(5) . . . . ?
N1 C1 C2 C3 156.8(3) . . . . ?
O2 C1 C2 C7 150.9(4) . . . . ?
N1 C1 C2 C7 -24.4(5) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C5 C6 C7 C2 -0.8(7) . . . . ?
C3 C2 C7 C6 0.4(6) . . . . ?
C1 C2 C7 C6 -178.4(4) . . . . ?
Co1 O3 C8 O4 -2.9(6) . . . . ?
Co1 O3 C8 C9A 179.2(3) . . . . ?
Co2 O4 C8 O3 34.6(6) . . . . ?
Co2 O4 C8 C9A -147.6(3) . . . . ?
O3 C8 C9A C12A 102.3(15) . . . . ?
O4 C8 C9A C12A -75.7(15) . . . . ?
O3 C8 C9A C11A -26.4(10) . . . . ?
O4 C8 C9A C11A 155.6(10) . . . . ?
O3 C8 C9A C10A -135.8(8) . . . . ?
O4 C8 C9A C10A 46.2(9) . . . . ?
Co1 O5 C13 O6 5.9(6) . . . . ?
Co1 O5 C13 C14 -173.3(3) . . . . ?
Co2 O6 C13 O5 14.8(5) . . . . ?
Co2 O6 C13 C14 -166.0(2) . . . . ?
O5 C13 C14 C15 -144.8(5) . . . . ?
O6 C13 C14 C15 35.9(6) . . . . ?
O5 C13 C14 C17 -18.4(7) . . . . ?
O6 C13 C14 C17 162.4(6) . . . . ?
O5 C13 C14 C16 99.3(6) . . . . ?
O6 C13 C14 C16 -80.0(6) . . . . ?
Co2 O7 C18 O8 44.3(5) . . . . ?
Co2 O7 C18 C19A -133.7(3) . . . . ?
Co1 O8 C18 O7 21.8(5) 2_566 . . . ?
Co1 O8 C18 C19A -160.2(3) 2_566 . . . ?
O7 C18 C19A C22A -151.2(6) . . . . ?
O8 C18 C19A C22A 30.6(7) . . . . ?
O7 C18 C19A C21A 85.3(5) . . . . ?
O8 C18 C19A C21A -93.0(5) . . . . ?
O7 C18 C19A C20A -29.4(5) . . . . ?
O8 C18 C19A C20A 152.4(4) . . . . ?
Co1 O9 C23 O10 -46.4(7) . . . . ?
Co1 O9 C23 C24A 168.6(4) . . . . ?
Co1 O9 C23 O10B 24.6(11) . . . . ?
O9 C23 C24A C25A 73.5(13) . . . . ?
O10 C23 C24A C25A -71.1(12) . . . . ?
O10B C23 C24A C25A -138.1(13) . . . . ?
O9 C23 C24A C26A -157.8(8) . . . . ?
O10 C23 C24A C26A 57.6(8) . . . . ?
O10B C23 C24A C26A -9.4(10) . . . . ?
O9 C23 C24A C27A -46.4(11) . . . . ?
O10 C23 C24A C27A 169.0(9) . . . . ?
O10B C23 C24A C27A 101.9(10) . . . . ?
Co2 O11 C28 O12 -15.3(6) . . . . ?
Co2 O11 C28 C29 167.5(2) . . . . ?
O11 C28 C29 C31 -149.3(4) . . . . ?
O12 C28 C29 C31 33.3(5) . . . . ?
O11 C28 C29 C32 -26.9(5) . . . . ?
O12 C28 C29 C32 155.7(4) . . . . ?
O11 C28 C29 C30 91.1(4) . . . . ?
O12 C28 C29 C30 -86.4(4) . . . . ?

_refine_diff_density_max         1.175
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 915714'
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#  to carry out CIF format checking respectively.
#
data_ll_st119a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H100 N4 Ni4 O22'
_chemical_formula_sum            'C60 H100 N4 Ni4 O22'
_chemical_formula_weight         1464.28

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


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

_cell_length_a                   11.8753(4)
_cell_length_b                   13.2048(4)
_cell_length_c                   13.8854(5)
_cell_angle_alpha                62.4030(10)
_cell_angle_beta                 82.7910(10)
_cell_angle_gamma                69.9280(10)
_cell_volume                     1810.99(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.92

_exptl_crystal_description       prism
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33162
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         30.10
_reflns_number_total             10630
_reflns_number_gt                8011
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0687P)²+1.1086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10630
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 -0.20266(3) -0.05760(3) 0.16371(2) 0.02671(8) Uani 1 1 d . . .
Ni2 Ni 0.00123(2) 0.08986(2) 0.04673(2) 0.02422(8) Uani 1 1 d . . .
N1 N -0.20902(15) 0.11287(16) -0.05067(15) 0.0243(4) Uani 1 1 d . . .
H1 H -0.1937 0.1740 -0.1068 0.029 Uiso 1 1 calc R . .
N2 N 0.2860(2) 0.1638(2) 0.1249(2) 0.0494(6) Uani 1 1 d . . .
O1 O -0.11747(12) 0.01844(13) 0.02160(11) 0.0228(3) Uani 1 1 d . . .
O2 O -0.34166(14) 0.02162(14) 0.04706(13) 0.0303(3) Uani 1 1 d . . .
O3 O -0.08322(17) -0.11718(18) 0.28440(14) 0.0420(4) Uani 1 1 d . . .
O4 O 0.06182(15) -0.04207(17) 0.19708(13) 0.0362(4) Uani 1 1 d . . .
O5 O -0.26832(17) 0.10400(16) 0.17491(15) 0.0384(4) Uani 1 1 d . . .
O6 O -0.13003(16) 0.19520(17) 0.10003(16) 0.0393(4) Uani 1 1 d . . .
O7 O -0.04138(14) 0.22720(14) -0.10796(13) 0.0318(3) Uani 1 1 d . . .
O8 O 0.14111(15) 0.22428(15) -0.17218(14) 0.0339(4) Uani 1 1 d . . .
O9 O -0.31436(19) -0.1272(2) 0.28829(16) 0.0469(5) Uani 1 1 d . . .
O10 O -0.3526(3) -0.0074(3) 0.3632(2) 0.0945(10) Uani 1 1 d . . .
H10 H -0.3088 0.0326 0.3098 0.113 Uiso 1 1 d R . .
O11 O 0.11643(17) 0.16797(18) 0.06356(16) 0.0426(4) Uani 1 1 d . . .
C1 C -0.31936(18) 0.10865(19) -0.03313(18) 0.0254(4) Uani 1 1 d . . .
C2 C -0.41377(19) 0.2110(2) -0.11352(19) 0.0275(4) Uani 1 1 d . . .
C3 C -0.5196(2) 0.1936(2) -0.1236(2) 0.0362(5) Uani 1 1 d . . .
H3 H -0.5315 0.1181 -0.0785 0.043 Uiso 1 1 calc R . .
C4 C -0.6084(2) 0.2874(3) -0.2001(3) 0.0455(7) Uani 1 1 d . . .
H4 H -0.6811 0.2758 -0.2071 0.055 Uiso 1 1 calc R . .
C5 C -0.5914(2) 0.3965(3) -0.2653(3) 0.0462(7) Uani 1 1 d . . .
H5 H -0.6521 0.4600 -0.3175 0.055 Uiso 1 1 calc R . .
C6 C -0.4858(3) 0.4144(2) -0.2554(3) 0.0470(7) Uani 1 1 d . . .
H6 H -0.4741 0.4900 -0.3008 0.056 Uiso 1 1 calc R . .
C7 C -0.3981(2) 0.3224(2) -0.1795(2) 0.0395(6) Uani 1 1 d . . .
H7 H -0.3262 0.3350 -0.1720 0.047 Uiso 1 1 calc R . .
C8 C 0.0140(2) -0.0994(2) 0.28114(18) 0.0306(5) Uani 1 1 d . . .
C9 C 0.0811(3) -0.1523(3) 0.3902(2) 0.0450(6) Uani 1 1 d . . .
C10 C -0.0022(4) -0.1841(4) 0.4842(3) 0.0783(12) Uani 1 1 d . . .
H10A H 0.0431 -0.2206 0.5531 0.117 Uiso 1 1 calc R . .
H10B H -0.0362 -0.2416 0.4834 0.117 Uiso 1 1 calc R . .
H10C H -0.0672 -0.1107 0.4769 0.117 Uiso 1 1 calc R . .
C11 C 0.1822(6) -0.2631(6) 0.4020(5) 0.149(3) Uani 1 1 d . . .
H11A H 0.2366 -0.2415 0.3421 0.224 Uiso 1 1 calc R . .
H11B H 0.1503 -0.3214 0.4001 0.224 Uiso 1 1 calc R . .
H11C H 0.2262 -0.2990 0.4715 0.224 Uiso 1 1 calc R . .
C12 C 0.1263(5) -0.0584(5) 0.3913(3) 0.1013(18) Uani 1 1 d . . .
H12A H 0.0602 0.0179 0.3704 0.152 Uiso 1 1 calc R . .
H12B H 0.1904 -0.0461 0.3396 0.152 Uiso 1 1 calc R . .
H12C H 0.1576 -0.0865 0.4645 0.152 Uiso 1 1 calc R . .
C13 C -0.2262(2) 0.1901(2) 0.14561(19) 0.0296(4) Uani 1 1 d . . .
C14 C -0.2993(2) 0.2958(2) 0.1706(2) 0.0373(5) Uani 1 1 d . . .
C15 C -0.2624(5) 0.2608(4) 0.2854(3) 0.0894(15) Uani 1 1 d . . .
H15A H -0.1765 0.2483 0.2892 0.134 Uiso 1 1 calc R . .
H15B H -0.2786 0.1860 0.3360 0.134 Uiso 1 1 calc R . .
H15C H -0.3081 0.3255 0.3050 0.134 Uiso 1 1 calc R . .
C16 C -0.4330(3) 0.3167(4) 0.1655(5) 0.0856(14) Uani 1 1 d . . .
H16A H -0.4778 0.3850 0.1806 0.128 Uiso 1 1 calc R . .
H16B H -0.4506 0.2440 0.2197 0.128 Uiso 1 1 calc R . .
H16C H -0.4568 0.3344 0.0928 0.128 Uiso 1 1 calc R . .
C17 C -0.2736(4) 0.4101(3) 0.0917(4) 0.0818(14) Uani 1 1 d . . .
H17A H -0.3195 0.4756 0.1102 0.123 Uiso 1 1 calc R . .
H17B H -0.2968 0.4316 0.0177 0.123 Uiso 1 1 calc R . .
H17C H -0.1877 0.3973 0.0959 0.123 Uiso 1 1 calc R . .
C18 C 0.0334(2) 0.2779(2) -0.16435(19) 0.0301(5) Uani 1 1 d . . .
C19 C -0.0102(2) 0.4165(2) -0.2259(2) 0.0442(6) Uani 1 1 d . . .
C20 C -0.1456(3) 0.4669(3) -0.2299(3) 0.0637(10) Uani 1 1 d . . .
H20A H -0.1745 0.4378 -0.1557 0.096 Uiso 1 1 calc R . .
H20B H -0.1792 0.4402 -0.2715 0.096 Uiso 1 1 calc R . .
H20C H -0.1709 0.5553 -0.2650 0.096 Uiso 1 1 calc R . .
C21 C 0.0371(4) 0.4549(4) -0.3407(3) 0.0914(16) Uani 1 1 d . . .
H21A H 0.0024 0.4266 -0.3801 0.137 Uiso 1 1 calc R . .
H21B H 0.1247 0.4195 -0.3364 0.137 Uiso 1 1 calc R . .
H21C H 0.0145 0.5431 -0.3792 0.137 Uiso 1 1 calc R . .
C22 C 0.0419(4) 0.4619(3) -0.1665(5) 0.0869(15) Uani 1 1 d . . .
H22A H 0.0148 0.5504 -0.2034 0.130 Uiso 1 1 calc R . .
H22B H 0.1297 0.4310 -0.1658 0.130 Uiso 1 1 calc R . .
H22C H 0.0153 0.4339 -0.0916 0.130 Uiso 1 1 calc R . .
C23 C -0.3379(3) -0.1133(3) 0.3671(2) 0.0506(7) Uani 1 1 d . . .
C24 C -0.3800(3) -0.1965(4) 0.4685(3) 0.0709(11) Uani 1 1 d . . .
C25 C -0.5062(5) -0.1870(6) 0.4511(5) 0.121(2) Uani 1 1 d . . .
H25A H -0.5604 -0.1064 0.4381 0.181 Uiso 1 1 calc R . .
H25B H -0.5300 -0.2481 0.5159 0.181 Uiso 1 1 calc R . .
H25C H -0.5106 -0.2003 0.3880 0.181 Uiso 1 1 calc R . .
C26 C -0.3602(5) -0.1805(5) 0.5668(3) 0.0963(16) Uani 1 1 d . . .
H26A H -0.2789 -0.1776 0.5669 0.144 Uiso 1 1 calc R . .
H26B H -0.3703 -0.2487 0.6338 0.144 Uiso 1 1 calc R . .
H26C H -0.4188 -0.1051 0.5625 0.144 Uiso 1 1 calc R . .
C27 C -0.3055(6) -0.3292(5) 0.4903(4) 0.116(2) Uani 1 1 d . . .
H27A H -0.3161 -0.3412 0.4278 0.173 Uiso 1 1 calc R . .
H27B H -0.3335 -0.3860 0.5556 0.173 Uiso 1 1 calc R . .
H27C H -0.2204 -0.3435 0.5010 0.173 Uiso 1 1 calc R . .
C28 C 0.2149(3) 0.1156(3) 0.1068(2) 0.0431(6) Uani 1 1 d . . .
H28 H 0.2449 0.0308 0.1305 0.052 Uiso 1 1 calc R . .
C29 C 0.2571(5) 0.2898(4) 0.0833(5) 0.104(2) Uani 1 1 d . . .
H29A H 0.2060 0.3307 0.0170 0.156 Uiso 1 1 calc R . .
H29B H 0.3310 0.3111 0.0662 0.156 Uiso 1 1 calc R . .
H29C H 0.2141 0.3151 0.1376 0.156 Uiso 1 1 calc R . .
C30 C 0.4032(3) 0.0895(4) 0.1787(3) 0.0685(10) Uani 1 1 d . . .
H30A H 0.4154 0.0047 0.1991 0.103 Uiso 1 1 calc R . .
H30B H 0.4081 0.0985 0.2442 0.103 Uiso 1 1 calc R . .
H30C H 0.4653 0.1152 0.1293 0.103 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 2.0120(18) . ?
Ni1 O8 2.0175(17) 2 ?
Ni1 O1 2.0702(14) . ?
Ni1 O5 2.0786(17) . ?
Ni1 O2 2.0877(16) . ?
Ni1 O9 2.0939(17) . ?
Ni2 O4 2.0144(17) . ?
Ni2 O6 2.0219(17) . ?
Ni2 O7 2.0476(16) . ?
Ni2 O11 2.0645(17) . ?
Ni2 O1 2.0830(14) . ?
Ni2 O1 2.1034(15) 2 ?
N1 C1 1.318(3) . ?
N1 O1 1.388(2) . ?
N1 H1 0.8800 . ?
N2 C28 1.324(3) . ?
N2 C29 1.409(5) . ?
N2 C30 1.450(4) . ?
O1 Ni2 2.1034(15) 2 ?
O2 C1 1.257(3) . ?
O3 C8 1.246(3) . ?
O4 C8 1.253(3) . ?
O5 C13 1.272(3) . ?
O6 C13 1.241(3) . ?
O7 C18 1.264(3) . ?
O8 C18 1.251(3) . ?
O8 Ni1 2.0175(17) 2 ?
O9 C23 1.176(4) . ?
O10 C23 1.325(4) . ?
O10 H10 0.9107 . ?
O11 C28 1.201(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.391(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.535(3) . ?
C9 C11 1.493(6) . ?
C9 C12 1.517(5) . ?
C9 C10 1.521(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.537(3) . ?
C14 C17 1.507(4) . ?
C14 C15 1.517(5) . ?
C14 C16 1.521(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.536(3) . ?
C19 C22 1.505(5) . ?
C19 C20 1.511(4) . ?
C19 C21 1.529(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.485(4) . ?
C24 C25 1.501(6) . ?
C24 C26 1.530(6) . ?
C24 C27 1.568(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O8 88.31(8) . 2 ?
O3 Ni1 O1 105.11(6) . . ?
O8 Ni1 O1 94.32(6) 2 . ?
O3 Ni1 O5 87.42(8) . . ?
O8 Ni1 O5 173.16(7) 2 . ?
O1 Ni1 O5 91.95(6) . . ?
O3 Ni1 O2 171.73(8) . . ?
O8 Ni1 O2 98.94(7) 2 . ?
O1 Ni1 O2 78.46(6) . . ?
O5 Ni1 O2 84.99(7) . . ?
O3 Ni1 O9 85.42(8) . . ?
O8 Ni1 O9 85.20(8) 2 . ?
O1 Ni1 O9 169.44(7) . . ?
O5 Ni1 O9 89.14(8) . . ?
O2 Ni1 O9 91.18(7) . . ?
O4 Ni2 O6 94.48(8) . . ?
O4 Ni2 O7 173.29(7) . . ?
O6 Ni2 O7 88.33(8) . . ?
O4 Ni2 O11 85.86(8) . . ?
O6 Ni2 O11 87.77(7) . . ?
O7 Ni2 O11 88.17(7) . . ?
O4 Ni2 O1 97.14(6) . . ?
O6 Ni2 O1 92.07(6) . . ?
O7 Ni2 O1 88.84(6) . . ?
O11 Ni2 O1 177.01(7) . . ?
O4 Ni2 O1 90.22(7) . 2 ?
O6 Ni2 O1 171.57(7) . 2 ?
O7 Ni2 O1 87.77(6) . 2 ?
O11 Ni2 O1 99.57(7) . 2 ?
O1 Ni2 O1 80.38(6) . 2 ?
C1 N1 O1 118.36(17) . . ?
C1 N1 H1 120.8 . . ?
O1 N1 H1 120.8 . . ?
C28 N2 C29 121.8(3) . . ?
C28 N2 C30 121.0(3) . . ?
C29 N2 C30 116.9(3) . . ?
N1 O1 Ni1 104.62(11) . . ?
N1 O1 Ni2 108.50(11) . . ?
Ni1 O1 Ni2 110.26(7) . . ?
N1 O1 Ni2 112.87(11) . 2 ?
Ni1 O1 Ni2 120.59(7) . 2 ?
Ni2 O1 Ni2 99.62(6) . 2 ?
C1 O2 Ni1 107.47(13) . . ?
C8 O3 Ni1 130.04(16) . . ?
C8 O4 Ni2 134.93(16) . . ?
C13 O5 Ni1 131.83(16) . . ?
C13 O6 Ni2 135.83(16) . . ?
C18 O7 Ni2 121.95(15) . . ?
C18 O8 Ni1 124.19(14) . 2 ?
C23 O9 Ni1 128.7(2) . . ?
C23 O10 H10 110.6 . . ?
C28 O11 Ni2 126.21(19) . . ?
O2 C1 N1 121.1(2) . . ?
O2 C1 C2 122.67(19) . . ?
N1 C1 C2 116.28(19) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 118.7(2) . . ?
C7 C2 C1 121.9(2) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 126.0(2) . . ?
O3 C8 C9 117.0(2) . . ?
O4 C8 C9 117.0(2) . . ?
C11 C9 C12 111.4(5) . . ?
C11 C9 C10 110.0(4) . . ?
C12 C9 C10 107.6(3) . . ?
C11 C9 C8 107.9(3) . . ?
C12 C9 C8 109.1(2) . . ?
C10 C9 C8 110.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O5 125.6(2) . . ?
O6 C13 C14 117.1(2) . . ?
O5 C13 C14 117.3(2) . . ?
C17 C14 C15 110.0(3) . . ?
C17 C14 C16 109.3(3) . . ?
C15 C14 C16 108.9(3) . . ?
C17 C14 C13 110.9(2) . . ?
C15 C14 C13 106.9(2) . . ?
C16 C14 C13 110.9(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 O7 125.2(2) . . ?
O8 C18 C19 117.2(2) . . ?
O7 C18 C19 117.6(2) . . ?
C22 C19 C20 109.7(3) . . ?
C22 C19 C21 109.2(3) . . ?
C20 C19 C21 110.7(3) . . ?
C22 C19 C18 107.5(3) . . ?
C20 C19 C18 111.1(2) . . ?
C21 C19 C18 108.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 O10 120.2(3) . . ?
O9 C23 C24 124.9(3) . . ?
O10 C23 C24 113.6(3) . . ?
C23 C24 C25 110.2(3) . . ?
C23 C24 C26 111.9(4) . . ?
C25 C24 C26 114.8(4) . . ?
C23 C24 C27 107.9(3) . . ?
C25 C24 C27 103.5(5) . . ?
C26 C24 C27 108.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 N2 126.7(3) . . ?
O11 C28 H28 116.7 . . ?
N2 C28 H28 116.7 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 915715'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H82 Co4 N2 O20'
_chemical_formula_sum            'C48 H82 Co4 N2 O20'
_chemical_formula_weight         1242.87

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'

_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                   10.9832(2)
_cell_length_b                   12.7170(2)
_cell_length_c                   13.1082(3)
_cell_angle_alpha                114.6430(10)
_cell_angle_beta                 98.6800(10)
_cell_angle_gamma                106.3640(10)
_cell_volume                     1519.21(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      30

_exptl_crystal_description       parallelepipped
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
; 
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. or Sheldrick, G. M. (1996)
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23018
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8871
_reflns_number_gt                7250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Some t-butyl groups were modelled as disordered over two positions. Similar Uij's 
restaints and rigid bon restraints were introduced.
Ethanol molecule was also modeled as disordered and restrained.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.6473P] 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         8871
_refine_ls_number_parameters     391
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.025
_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 0.23427(2) 0.52037(2) 0.56083(2) 0.02425(6) Uani 1 1 d . . . . .
Co2 Co 0.41282(2) 0.35264(2) 0.42716(2) 0.02465(6) Uani 1 1 d . . . . .
N1 N 0.33722(13) 0.54122(13) 0.38266(12) 0.0299(3) Uani 1 1 d . . . . .
H1 H 0.3967 0.5409 0.3357 0.036 Uiso 1 1 d R U . . .
O1 O 0.38338(9) 0.52238(9) 0.47629(9) 0.02317(19) Uani 1 1 d . . . . .
O2 O 0.20123(11) 0.62233(11) 0.47357(11) 0.0323(2) Uani 1 1 d . . . . .
O3 O 0.24360(13) 0.41127(14) 0.63651(12) 0.0419(3) Uani 1 1 d . . . . .
O4 O 0.39596(12) 0.33930(13) 0.57612(12) 0.0400(3) Uani 1 1 d . . . . .
O5 O 0.09814(10) 0.35935(10) 0.40418(10) 0.0309(2) Uani 1 1 d . . . . .
O6 O 0.21676(11) 0.24271(11) 0.34139(12) 0.0385(3) Uani 1 1 d . . . . .
O7 O 0.36893(11) 0.68219(12) 0.71383(10) 0.0373(3) Uani 1 1 d . . . . .
O8 O 0.55657(12) 0.64555(12) 0.72477(10) 0.0366(3) Uani 1 1 d . . . . .
O9 O 0.07859(11) 0.53726(11) 0.63155(10) 0.0322(2) Uani 1 1 d . . . . .
H9A H 0.0367 0.5887 0.6339 0.039 Uiso 1 1 d R U . . .
H9B H 0.0241 0.4676 0.6060 0.039 Uiso 1 1 d R U . . .
O10 O 0.48439(13) 0.20618(11) 0.38986(14) 0.0444(3) Uani 1 1 d D U . . .
H10 H 0.5418 0.2192 0.3528 0.053 Uiso 1 1 d R U . B .
C1 C 0.25125(15) 0.59603(15) 0.38947(15) 0.0304(3) Uani 1 1 d . . . . .
C2 C 0.21363(17) 0.62502(19) 0.29328(18) 0.0405(4) Uani 1 1 d . . . . .
C3 C 0.1737(2) 0.7249(2) 0.3188(3) 0.0577(6) Uani 1 1 d . . . . .
H3 H 0.1706 0.7728 0.3959 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1383(3) 0.7544(3) 0.2307(3) 0.0792(9) Uani 1 1 d . . . . .
H4 H 0.1118 0.8234 0.2481 0.095 Uiso 1 1 calc R U . . .
C5 C 0.1412(3) 0.6844(4) 0.1183(3) 0.0880(11) Uani 1 1 d . . . . .
H5 H 0.1174 0.7054 0.0587 0.106 Uiso 1 1 calc R U . . .
C6 C 0.1786(3) 0.5843(4) 0.0928(3) 0.0837(10) Uani 1 1 d . . . . .
H6 H 0.1797 0.5355 0.0152 0.100 Uiso 1 1 calc R U . . .
C7 C 0.2147(2) 0.5536(3) 0.1798(2) 0.0590(6) Uani 1 1 d . . . . .
H7 H 0.2401 0.4839 0.1616 0.071 Uiso 1 1 calc R U . . .
C8 C 0.30647(15) 0.34189(17) 0.62518(16) 0.0332(3) Uani 1 1 d . . . . .
C9 C 0.2686(2) 0.2488(2) 0.6721(2) 0.0516(5) Uani 1 1 d . U . . .
C10 C 0.3891(3) 0.2275(3) 0.7169(3) 0.0801(9) Uani 1 1 d . U . . .
H10A H 0.3638 0.1703 0.7491 0.120 Uiso 1 1 calc R U . . .
H10B H 0.4579 0.3076 0.7789 0.120 Uiso 1 1 calc R U . . .
H10C H 0.4240 0.1906 0.6518 0.120 Uiso 1 1 calc R U . . .
C11 C 0.2139(3) 0.3005(4) 0.7763(3) 0.0947(12) Uani 1 1 d . U . . .
H11A H 0.1404 0.3231 0.7525 0.142 Uiso 1 1 calc R U . . .
H11B H 0.2852 0.3749 0.8432 0.142 Uiso 1 1 calc R U . . .
H11C H 0.1814 0.2364 0.7995 0.142 Uiso 1 1 calc R U . . .
C12 C 0.1616(5) 0.1329(4) 0.5707(4) 0.162(3) Uani 1 1 d . U . . .
H12A H 0.2001 0.0939 0.5093 0.244 Uiso 1 1 calc R U . . .
H12B H 0.0922 0.1550 0.5384 0.244 Uiso 1 1 calc R U . . .
H12C H 0.1225 0.0741 0.5979 0.244 Uiso 1 1 calc R U . . .
C13 C 0.11029(14) 0.26012(14) 0.33603(14) 0.0281(3) Uani 1 1 d . . . . .
C14 C -0.01538(16) 0.15313(16) 0.23755(16) 0.0390(4) Uani 1 1 d . . . . .
C15 C 0.0072(2) 0.03081(19) 0.1878(2) 0.0676(8) Uani 1 1 d . . . . .
H15A H 0.0289 0.0108 0.2511 0.101 Uiso 1 1 calc R U . . .
H15B H 0.0812 0.0399 0.1545 0.101 Uiso 1 1 calc R U . . .
H15C H -0.0739 -0.0369 0.1259 0.101 Uiso 1 1 calc R U . . .
C17 C -0.0420(3) 0.1900(3) 0.1420(2) 0.0685(7) Uani 1 1 d . . . . .
H17A H 0.0347 0.2008 0.1122 0.103 Uiso 1 1 calc R U . . .
H17B H -0.0560 0.2688 0.1754 0.103 Uiso 1 1 calc R U . . .
H17C H -0.1218 0.1240 0.0772 0.103 Uiso 1 1 calc R U . . .
C16 C -0.1340(2) 0.1375(2) 0.2855(2) 0.0625(7) Uani 1 1 d . . . . .
H16A H -0.2117 0.0647 0.2240 0.094 Uiso 1 1 calc R U . . .
H16B H -0.1546 0.2128 0.3095 0.094 Uiso 1 1 calc R U . . .
H16C H -0.1117 0.1250 0.3537 0.094 Uiso 1 1 calc R U . . .
C18 C 0.47194(15) 0.67892(15) 0.76970(14) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.4972(2) 0.7242(2) 0.90162(16) 0.0507(5) Uani 1 1 d . U . . .
C20A C 0.3694(12) 0.6952(12) 0.9282(14) 0.088(4) Uani 0.5 1 d . U P A 1
H20A H 0.3191 0.6044 0.8854 0.132 Uiso 0.5 1 calc R U P A 1
H20B H 0.3172 0.7364 0.9036 0.132 Uiso 0.5 1 calc R U P A 1
H20C H 0.3873 0.7257 1.0131 0.132 Uiso 0.5 1 calc R U P A 1
C21A C 0.5723(12) 0.8680(9) 0.9542(6) 0.110(3) Uani 0.5 1 d . U P A 1
H21A H 0.5932 0.9092 1.0403 0.164 Uiso 0.5 1 calc R U P A 1
H21B H 0.5157 0.9013 0.9220 0.164 Uiso 0.5 1 calc R U P A 1
H21C H 0.6552 0.8842 0.9335 0.164 Uiso 0.5 1 calc R U P A 1
C22A C 0.5898(12) 0.6771(14) 0.9434(8) 0.124(4) Uani 0.5 1 d . U P A 1
H22A H 0.6275 0.7270 1.0295 0.186 Uiso 0.5 1 calc R U P A 1
H22B H 0.6618 0.6836 0.9076 0.186 Uiso 0.5 1 calc R U P A 1
H22C H 0.5420 0.5893 0.9212 0.186 Uiso 0.5 1 calc R U P A 1
C20B C 0.3825(14) 0.7496(15) 0.9406(15) 0.120(6) Uani 0.5 1 d . U P A 2
H20D H 0.2989 0.6795 0.8857 0.180 Uiso 0.5 1 calc R U P A 2
H20E H 0.3809 0.8267 0.9418 0.180 Uiso 0.5 1 calc R U P A 2
H20F H 0.3925 0.7591 1.0199 0.180 Uiso 0.5 1 calc R U P A 2
C21B C 0.6209(13) 0.8295(13) 0.9744(7) 0.172(9) Uani 0.5 1 d . U P A 2
H21D H 0.6345 0.8489 1.0569 0.258 Uiso 0.5 1 calc R U P A 2
H21E H 0.6179 0.9022 0.9668 0.258 Uiso 0.5 1 calc R U P A 2
H21F H 0.6946 0.8090 0.9492 0.258 Uiso 0.5 1 calc R U P A 2
C22B C 0.5061(14) 0.6136(9) 0.9231(9) 0.127(5) Uani 0.5 1 d . U P A 2
H22D H 0.5733 0.5863 0.8909 0.191 Uiso 0.5 1 calc R U P A 2
H22E H 0.4192 0.5435 0.8839 0.191 Uiso 0.5 1 calc R U P A 2
H22F H 0.5313 0.6421 1.0080 0.191 Uiso 0.5 1 calc R U P A 2
C23A C 0.4038(4) 0.0772(3) 0.3243(5) 0.0768(13) Uani 0.8 1 d D U P B 1
H23A H 0.3587 0.0567 0.2433 0.092 Uiso 0.8 1 calc R U P B 1
H23B H 0.3342 0.0578 0.3610 0.092 Uiso 0.8 1 calc R U P B 1
C24A C 0.4812(8) -0.0005(6) 0.3187(8) 0.138(3) Uani 0.8 1 d D U P B 1
H24A H 0.5509 0.0189 0.2831 0.207 Uiso 0.8 1 calc R U P B 1
H24B H 0.4222 -0.0892 0.2706 0.207 Uiso 0.8 1 calc R U P B 1
H24C H 0.5226 0.0165 0.3985 0.207 Uiso 0.8 1 calc R U P B 1
C23B C 0.456(2) 0.0919(12) 0.3867(17) 0.079(4) Uani 0.2 1 d D U P B 2
H23C H 0.3700 0.0659 0.4028 0.094 Uiso 0.2 1 calc R U P B 2
H23D H 0.5270 0.0962 0.4462 0.094 Uiso 0.2 1 calc R U P B 2
C24B C 0.447(4) 0.002(2) 0.265(2) 0.125(10) Uani 0.2 1 d D U P B 2
H24D H 0.3904 0.0122 0.2073 0.187 Uiso 0.2 1 calc R U P B 2
H24E H 0.4077 -0.0840 0.2517 0.187 Uiso 0.2 1 calc R U P B 2
H24F H 0.5362 0.0183 0.2564 0.187 Uiso 0.2 1 calc R U 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 O3 2.0289(12) . ?
Co1 O9 2.0853(11) . ?
Co1 O7 2.0959(12) . ?
Co1 O1 2.1115(10) . ?
Co1 O5 2.1182(11) . ?
Co1 O2 2.1209(12) . ?
Co2 O6 2.0292(11) . ?
Co2 O4 2.0599(13) . ?
Co2 O8 2.0776(13) 2_666 ?
Co2 O1 2.1156(10) . ?
Co2 O10 2.1231(12) . ?
Co2 O1 2.1449(10) 2_666 ?
N1 C1 1.315(2) . ?
N1 O1 1.3952(16) . ?
N1 H1 0.9628 . ?
O1 Co2 2.1449(10) 2_666 ?
O2 C1 1.268(2) . ?
O3 C8 1.242(2) . ?
O4 C8 1.254(2) . ?
O5 C13 1.2646(19) . ?
O6 C13 1.2472(18) . ?
O7 C18 1.273(2) . ?
O8 C18 1.253(2) . ?
O8 Co2 2.0775(13) 2_666 ?
O9 H9A 0.8935 . ?
O9 H9B 0.8052 . ?
O10 C23B 1.379(12) . ?
O10 C23A 1.410(3) . ?
O10 H10 0.8718 . ?
C1 C2 1.487(2) . ?
C2 C3 1.386(3) . ?
C2 C7 1.386(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.536(2) . ?
C9 C12 1.496(4) . ?
C9 C10 1.508(3) . ?
C9 C11 1.543(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.537(2) . ?
C14 C15 1.525(3) . ?
C14 C17 1.526(3) . ?
C14 C16 1.528(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.528(2) . ?
C19 C21B 1.438(9) . ?
C19 C22A 1.463(9) . ?
C19 C20A 1.480(11) . ?
C19 C20B 1.496(12) . ?
C19 C21A 1.558(10) . ?
C19 C22B 1.570(9) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A C24A 1.462(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B C24B 1.493(17) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O9 83.75(5) . . ?
O3 Co1 O7 91.87(6) . . ?
O9 Co1 O7 89.87(5) . . ?
O3 Co1 O1 106.37(5) . . ?
O9 Co1 O1 169.87(4) . . ?
O7 Co1 O1 90.35(4) . . ?
O3 Co1 O5 89.47(5) . . ?
O9 Co1 O5 90.36(5) . . ?
O7 Co1 O5 178.66(5) . . ?
O1 Co1 O5 89.19(4) . . ?
O3 Co1 O2 173.58(5) . . ?
O9 Co1 O2 92.05(5) . . ?
O7 Co1 O2 92.97(5) . . ?
O1 Co1 O2 77.83(4) . . ?
O5 Co1 O2 85.71(5) . . ?
O6 Co2 O4 91.01(5) . . ?
O6 Co2 O8 91.51(5) . 2_666 ?
O4 Co2 O8 173.50(5) . 2_666 ?
O6 Co2 O1 94.29(4) . . ?
O4 Co2 O1 97.25(5) . . ?
O8 Co2 O1 88.53(5) 2_666 . ?
O6 Co2 O10 97.24(5) . . ?
O4 Co2 O10 84.85(6) . . ?
O8 Co2 O10 88.89(5) 2_666 . ?
O1 Co2 O10 168.24(4) . . ?
O6 Co2 O1 176.62(4) . 2_666 ?
O4 Co2 O1 88.08(4) . 2_666 ?
O8 Co2 O1 89.75(4) 2_666 2_666 ?
O1 Co2 O1 82.60(4) . 2_666 ?
O10 Co2 O1 85.91(4) . 2_666 ?
C1 N1 O1 118.63(13) . . ?
C1 N1 H1 124.7 . . ?
O1 N1 H1 112.5 . . ?
N1 O1 Co1 105.18(8) . . ?
N1 O1 Co2 115.07(8) . . ?
Co1 O1 Co2 108.32(4) . . ?
N1 O1 Co2 110.19(8) . 2_666 ?
Co1 O1 Co2 121.06(5) . 2_666 ?
Co2 O1 Co2 97.40(4) . 2_666 ?
C1 O2 Co1 108.74(10) . . ?
C8 O3 Co1 130.04(12) . . ?
C8 O4 Co2 131.55(11) . . ?
C13 O5 Co1 131.10(10) . . ?
C13 O6 Co2 135.43(10) . . ?
C18 O7 Co1 119.62(11) . . ?
C18 O8 Co2 124.44(11) . 2_666 ?
Co1 O9 H9A 126.8 . . ?
Co1 O9 H9B 107.4 . . ?
H9A O9 H9B 109.2 . . ?
C23B O10 Co2 141.4(7) . . ?
C23A O10 Co2 124.90(17) . . ?
C23B O10 H10 112.3 . . ?
C23A O10 H10 105.8 . . ?
Co2 O10 H10 105.0 . . ?
O2 C1 N1 121.80(15) . . ?
O2 C1 C2 121.06(15) . . ?
N1 C1 C2 117.14(15) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 118.2(2) . . ?
C7 C2 C1 121.88(18) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O3 C8 O4 125.51(15) . . ?
O3 C8 C9 117.20(16) . . ?
O4 C8 C9 117.27(16) . . ?
C12 C9 C10 113.4(3) . . ?
C12 C9 C8 105.09(19) . . ?
C10 C9 C8 110.60(18) . . ?
C12 C9 C11 109.9(3) . . ?
C10 C9 C11 107.2(2) . . ?
C8 C9 C11 110.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O5 125.13(14) . . ?
O6 C13 C14 117.27(14) . . ?
O5 C13 C14 117.59(13) . . ?
C15 C14 C17 110.4(2) . . ?
C15 C14 C16 109.51(19) . . ?
C17 C14 C16 109.75(19) . . ?
C15 C14 C13 110.24(15) . . ?
C17 C14 C13 106.76(16) . . ?
C16 C14 C13 110.10(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C18 O7 124.42(16) . . ?
O8 C18 C19 117.82(15) . . ?
O7 C18 C19 117.71(15) . . ?
C22A C19 C20A 114.9(9) . . ?
C21B C19 C20B 111.2(10) . . ?
C21B C19 C18 113.7(4) . . ?
C22A C19 C18 110.4(4) . . ?
C20A C19 C18 110.5(7) . . ?
C20B C19 C18 111.9(7) . . ?
C22A C19 C21A 107.4(7) . . ?
C20A C19 C21A 111.3(7) . . ?
C18 C19 C21A 101.4(4) . . ?
C21B C19 C22B 106.7(7) . . ?
C20B C19 C22B 105.6(9) . . ?
C18 C19 C22B 107.2(4) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O10 C23A C24A 112.1(4) . . ?
O10 C23A H23A 109.2 . . ?
C24A C23A H23A 109.2 . . ?
O10 C23A H23B 109.2 . . ?
C24A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O10 C23B C24B 105.6(16) . . ?
O10 C23B H23C 110.6 . . ?
C24B C23B H23C 110.6 . . ?
O10 C23B H23D 110.6 . . ?
C24B C23B H23D 110.6 . . ?
H23C C23B H23D 108.7 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 915716'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rt2_43_2_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H108 Co6 N4 O26, 2 (C2 H6 O)'
_chemical_formula_sum            'C76 H120 Co6 N4 O28'
_chemical_formula_weight         1891.33

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'

_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                   26.774(2)
_cell_length_b                   13.9634(11)
_cell_length_c                   25.5093(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.481(2)
_cell_angle_gamma                90
_cell_volume                     9311.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      29.95

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             3960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49173
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         30.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13563
_reflns_number_gt                9251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
A model of disorder was introduced for a tertio-butyl moity and for 
coordinated and non-coordinated ethanol molecules.
Geometrical restraints were applied and Uij's were restrained to be similar.
H atoms of NH functions were located from Fourier diference map. However,
 we were not able to locate H atoms of alcohol functions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+8.1990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13563
_refine_ls_number_parameters     590
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.97784(2) 0.22857(2) 0.64052(2) 0.02789(7) Uani 1 1 d . . . . .
Co2 Co 1.0000 0.09465(3) 0.7500 0.02530(9) Uani 1 2 d S T P . .
Co3 Co 0.87000(2) 0.10803(2) 0.65946(2) 0.03031(7) Uani 1 1 d . . . . .
Co4 Co 1.0000 0.33669(3) 0.7500 0.02985(9) Uani 1 2 d S T P . .
O1 O 0.95043(5) 0.09914(9) 0.66923(5) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.87832(6) -0.02326(12) 0.62076(7) 0.0447(4) Uani 1 1 d . . . . .
O3 O 0.95278(6) 0.00255(11) 0.77536(6) 0.0379(4) Uani 1 1 d . . . . .
O4 O 0.87399(6) 0.03959(12) 0.73100(6) 0.0384(4) Uani 1 1 d . . . . .
O5 O 0.97183(5) 0.21587(10) 0.78448(5) 0.0273(3) Uani 1 1 d . . . . .
O6 O 0.95726(6) 0.15507(12) 0.87824(6) 0.0358(3) Uani 1 1 d . . . . .
O7 O 0.96904(7) 0.42567(11) 0.79495(6) 0.0436(4) Uani 1 1 d . . . . .
O8 O 0.98821(7) 0.35176(11) 0.87471(6) 0.0418(4) Uani 1 1 d . . . . .
O9 O 0.93225(6) 0.31589(11) 0.68121(6) 0.0354(3) Uani 1 1 d . . . . .
O10 O 0.86069(6) 0.24429(11) 0.69148(6) 0.0368(3) Uani 1 1 d . . . . .
O11 O 0.93472(6) 0.21452(12) 0.56706(6) 0.0390(4) Uani 1 1 d . . . . .
O12 O 0.86079(6) 0.17013(14) 0.58552(6) 0.0477(4) Uani 1 1 d . . . . .
N1 N 0.96034(7) 0.02302(12) 0.63766(7) 0.0302(4) Uani 1 1 d . . . . .
H1 H 0.9919 0.0068 0.6395 0.036 Uiso 1 1 d R U . . .
N2 N 0.92291(7) 0.21345(13) 0.79570(7) 0.0323(4) Uani 1 1 d . . . . .
H2 H 0.8941 0.2208 0.7665 0.039 Uiso 1 1 d R U . . .
C1 C 0.92311(8) -0.03362(15) 0.61398(8) 0.0324(4) Uani 1 1 d . . . . .
C2 C 0.93582(9) -0.10877(16) 0.57750(9) 0.0367(5) Uani 1 1 d . . . . .
C3 C 0.90940(11) -0.19444(19) 0.57236(12) 0.0542(7) Uani 1 1 d . . . . .
H3 H 0.8848 -0.2062 0.5934 0.065 Uiso 1 1 calc R U . . .
C4 C 0.91887(14) -0.2633(2) 0.53645(15) 0.0728(10) Uani 1 1 d . . . . .
H4 H 0.9012 -0.3227 0.5334 0.087 Uiso 1 1 calc R U . . .
C5 C 0.95378(13) -0.2456(2) 0.50523(13) 0.0673(9) Uani 1 1 d . . . . .
H5 H 0.9599 -0.2926 0.4804 0.081 Uiso 1 1 calc R U . . .
C6 C 0.97976(11) -0.1606(2) 0.50967(10) 0.0551(7) Uani 1 1 d . . . . .
H6 H 1.0037 -0.1487 0.4879 0.066 Uiso 1 1 calc R U . . .
C7 C 0.97109(10) -0.09211(18) 0.54589(9) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.9894 -0.0333 0.5491 0.051 Uiso 1 1 calc R U . . .
C8 C 0.90523(9) -0.01328(15) 0.76063(8) 0.0342(5) Uani 1 1 d . . . . .
C9 C 0.88556(11) -0.10637(18) 0.78116(11) 0.0496(6) Uani 1 1 d . . . . .
C10 C 0.82977(13) -0.0930(3) 0.7871(2) 0.1006(15) Uani 1 1 d . . . . .
H10A H 0.8076 -0.0829 0.7516 0.151 Uiso 1 1 calc R U . . .
H10B H 0.8277 -0.0373 0.8099 0.151 Uiso 1 1 calc R U . . .
H10C H 0.8186 -0.1503 0.8035 0.151 Uiso 1 1 calc R U . . .
C11 C 0.91790(14) -0.1331(2) 0.83559(12) 0.0731(10) Uani 1 1 d . . . . .
H11A H 0.9035 -0.1902 0.8492 0.110 Uiso 1 1 calc R U . . .
H11B H 0.9181 -0.0799 0.8607 0.110 Uiso 1 1 calc R U . . .
H11C H 0.9530 -0.1466 0.8321 0.110 Uiso 1 1 calc R U . . .
C12 C 0.8890(2) -0.1826(2) 0.74053(16) 0.1029(15) Uani 1 1 d . . . . .
H12A H 0.9247 -0.1891 0.7372 0.154 Uiso 1 1 calc R U . . .
H12B H 0.8676 -0.1646 0.7057 0.154 Uiso 1 1 calc R U . . .
H12C H 0.8771 -0.2437 0.7522 0.154 Uiso 1 1 calc R U . . .
C13 C 0.91851(9) 0.17917(16) 0.84324(8) 0.0333(5) Uani 1 1 d . . . . .
C14 C 0.86573(9) 0.17241(17) 0.85316(9) 0.0389(5) Uani 1 1 d . . . . .
C15 C 0.85912(11) 0.1256(2) 0.89876(11) 0.0532(7) Uani 1 1 d . . . . .
H15 H 0.8878 0.0983 0.9227 0.064 Uiso 1 1 calc R U . . .
C16 C 0.81079(12) 0.1181(3) 0.90983(14) 0.0705(9) Uani 1 1 d . . . . .
H16 H 0.8065 0.0857 0.9413 0.085 Uiso 1 1 calc R U . . .
C17 C 0.76925(12) 0.1570(3) 0.87589(14) 0.0740(10) Uani 1 1 d . . . . .
H17 H 0.7361 0.1506 0.8832 0.089 Uiso 1 1 calc R U . . .
C18 C 0.77601(13) 0.2053(3) 0.83131(15) 0.0913(13) Uani 1 1 d . . . . .
H18 H 0.7474 0.2339 0.8081 0.110 Uiso 1 1 calc R U . . .
C19 C 0.82382(11) 0.2130(3) 0.81950(12) 0.0741(10) Uani 1 1 d . . . . .
H19 H 0.8278 0.2464 0.7882 0.089 Uiso 1 1 calc R U . . .
C20 C 0.97191(10) 0.42139(17) 0.84501(9) 0.0422(6) Uani 1 1 d . . . . .
C21A C 0.95264(15) 0.5073(2) 0.87220(11) 0.0700(9) Uani 0.6 1 d D U P A 1
C22A C 0.9911(6) 0.5337(12) 0.9210(4) 0.094(3) Uani 0.6 1 d D U P A 1
H22A H 0.9782 0.5872 0.9390 0.141 Uiso 0.6 1 calc R U P A 1
H22B H 1.0230 0.5527 0.9108 0.141 Uiso 0.6 1 calc R U P A 1
H22C H 0.9977 0.4786 0.9453 0.141 Uiso 0.6 1 calc R U P A 1
C23A C 0.9030(3) 0.4672(5) 0.8913(3) 0.0806(19) Uani 0.6 1 d D U P A 1
H23A H 0.8879 0.5187 0.9089 0.121 Uiso 0.6 1 calc R U P A 1
H23B H 0.9132 0.4144 0.9167 0.121 Uiso 0.6 1 calc R U P A 1
H23C H 0.8779 0.4442 0.8600 0.121 Uiso 0.6 1 calc R U P A 1
C24A C 0.9327(4) 0.5864(4) 0.8344(3) 0.090(2) Uani 0.6 1 d D U P A 1
H24A H 0.9052 0.5621 0.8057 0.135 Uiso 0.6 1 calc R U P A 1
H24B H 0.9604 0.6116 0.8187 0.135 Uiso 0.6 1 calc R U P A 1
H24C H 0.9194 0.6377 0.8538 0.135 Uiso 0.6 1 calc R U P A 1
C21B C 0.95264(15) 0.5073(2) 0.87220(11) 0.0700(9) Uani 0.4 1 d D U P A 2
C22B C 0.9799(9) 0.5138(18) 0.9315(5) 0.086(5) Uani 0.4 1 d D U P A 2
H22D H 1.0170 0.5094 0.9346 0.128 Uiso 0.4 1 calc R U P A 2
H22E H 0.9685 0.4611 0.9515 0.128 Uiso 0.4 1 calc R U P A 2
H22F H 0.9716 0.5751 0.9463 0.128 Uiso 0.4 1 calc R U P A 2
C23B C 0.8964(4) 0.5134(12) 0.8611(7) 0.160(6) Uani 0.4 1 d D U P A 2
H23D H 0.8826 0.4555 0.8745 0.241 Uiso 0.4 1 calc R U P A 2
H23E H 0.8831 0.5190 0.8223 0.241 Uiso 0.4 1 calc R U P A 2
H23F H 0.8862 0.5697 0.8792 0.241 Uiso 0.4 1 calc R U P A 2
C24B C 0.9759(6) 0.6003(6) 0.8472(4) 0.107(3) Uani 0.4 1 d D U P A 2
H24D H 0.9671 0.6585 0.8646 0.161 Uiso 0.4 1 calc R U P A 2
H24E H 0.9614 0.6039 0.8085 0.161 Uiso 0.4 1 calc R U P A 2
H24F H 1.0132 0.5945 0.8533 0.161 Uiso 0.4 1 calc R U P A 2
C25 C 0.88492(9) 0.31688(16) 0.68182(8) 0.0344(5) Uani 1 1 d . . . . .
C26 C 0.85530(11) 0.41095(18) 0.66946(11) 0.0495(6) Uani 1 1 d . U . . .
C27 C 0.8197(2) 0.3988(3) 0.61581(19) 0.141(2) Uani 1 1 d . . . . .
H27A H 0.7966 0.4538 0.6086 0.212 Uiso 1 1 calc R U . . .
H27B H 0.7998 0.3400 0.6159 0.212 Uiso 1 1 calc R U . . .
H27C H 0.8397 0.3946 0.5879 0.212 Uiso 1 1 calc R U . . .
C28 C 0.89054(16) 0.4951(2) 0.67110(19) 0.0962(13) Uani 1 1 d . U . . .
H28A H 0.9111 0.4869 0.6439 0.144 Uiso 1 1 calc R U . . .
H28B H 0.9132 0.4994 0.7067 0.144 Uiso 1 1 calc R U . . .
H28C H 0.8703 0.5540 0.6637 0.144 Uiso 1 1 calc R U . . .
C29 C 0.82365(19) 0.4269(3) 0.7117(2) 0.1166(17) Uani 1 1 d . . . . .
H29A H 0.8463 0.4277 0.7475 0.175 Uiso 1 1 calc R U . . .
H29B H 0.7987 0.3749 0.7098 0.175 Uiso 1 1 calc R U . . .
H29C H 0.8056 0.4882 0.7051 0.175 Uiso 1 1 calc R U . . .
C30 C 0.88775(9) 0.19520(16) 0.55386(8) 0.0328(5) Uani 1 1 d . . . . .
C31 C 0.86268(9) 0.2008(2) 0.49411(9) 0.0442(6) Uani 1 1 d . . . . .
C32 C 0.87281(15) 0.1025(2) 0.47047(12) 0.0755(10) Uani 1 1 d . . . . .
H32A H 0.8612 0.0513 0.4913 0.113 Uiso 1 1 calc R U . . .
H32B H 0.9095 0.0953 0.4721 0.113 Uiso 1 1 calc R U . . .
H32C H 0.8541 0.0986 0.4330 0.113 Uiso 1 1 calc R U . . .
C33 C 0.88730(13) 0.2783(2) 0.46646(11) 0.0647(8) Uani 1 1 d . . . . .
H33A H 0.8715 0.2789 0.4280 0.097 Uiso 1 1 calc R U . . .
H33B H 0.9240 0.2653 0.4713 0.097 Uiso 1 1 calc R U . . .
H33C H 0.8823 0.3407 0.4821 0.097 Uiso 1 1 calc R U . . .
C34 C 0.80609(12) 0.2152(4) 0.48655(13) 0.0929(14) Uani 1 1 d . . . . .
H34A H 0.7994 0.2771 0.5018 0.139 Uiso 1 1 calc R U . . .
H34B H 0.7916 0.1637 0.5048 0.139 Uiso 1 1 calc R U . . .
H34C H 0.7903 0.2141 0.4481 0.139 Uiso 1 1 calc R U . . .
O13A O 0.7861(8) 0.086(2) 0.6385(9) 0.064(5) Uani 0.5 1 d D U P B 1
C35A C 0.7579(3) 0.0823(8) 0.6805(4) 0.094(3) Uani 0.5 1 d D U P B 1
H35A H 0.7427 0.0178 0.6810 0.113 Uiso 0.5 1 calc R U P B 1
H35B H 0.7820 0.0921 0.7155 0.113 Uiso 0.5 1 calc R U P B 1
C36A C 0.7192(4) 0.1505(8) 0.6748(4) 0.101(3) Uani 0.5 1 d D U P B 1
H36A H 0.7341 0.2148 0.6759 0.151 Uiso 0.5 1 calc R U P B 1
H36B H 0.7011 0.1436 0.7042 0.151 Uiso 0.5 1 calc R U P B 1
H36C H 0.6950 0.1411 0.6404 0.151 Uiso 0.5 1 calc R U P B 1
O13B O 0.7934(8) 0.094(2) 0.6450(8) 0.047(2) Uani 0.5 1 d D U P B 2
C35B C 0.7532(4) 0.1415(8) 0.6629(6) 0.128(4) Uani 0.5 1 d D U P B 2
H35C H 0.7686 0.1938 0.6873 0.153 Uiso 0.5 1 calc R U P B 2
H35D H 0.7307 0.1716 0.6313 0.153 Uiso 0.5 1 calc R U P B 2
C36B C 0.7233(7) 0.0882(10) 0.6887(7) 0.173(7) Uani 0.5 1 d D U P B 2
H36D H 0.7128 0.0294 0.6684 0.259 Uiso 0.5 1 calc R U P B 2
H36E H 0.6929 0.1252 0.6916 0.259 Uiso 0.5 1 calc R U P B 2
H36F H 0.7427 0.0718 0.7248 0.259 Uiso 0.5 1 calc R U P B 2
O14A O 0.78315(16) -0.0294(3) 0.55101(19) 0.0861(12) Uani 0.6 1 d . . P C 1
O14B O 0.7799(3) -0.0831(6) 0.5979(3) 0.105(2) Uani 0.4 1 d . . P C 2
C37 C 0.7579(2) -0.1114(4) 0.5511(3) 0.139(2) Uani 1 1 d . . . . .
H37A H 0.7636 -0.1359 0.5883 0.167 Uiso 0.6 1 calc R U P C 1
H37B H 0.7719 -0.1591 0.5294 0.167 Uiso 0.6 1 calc R U P C 1
H37C H 0.7659 -0.1803 0.5492 0.167 Uiso 0.4 1 calc R U P C 2
H37D H 0.7752 -0.0783 0.5256 0.167 Uiso 0.4 1 calc R U P C 2
C38 C 0.7050(2) -0.1018(6) 0.5304(3) 0.216(4) Uani 1 1 d . . . . .
H38A H 0.6894 -0.1655 0.5242 0.324 Uiso 1 1 calc R U . . .
H38B H 0.6992 -0.0667 0.4963 0.324 Uiso 1 1 calc R U . . .
H38C H 0.6895 -0.0667 0.5561 0.324 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 1.9869(15) . ?
Co1 O8 2.0221(16) 2_756 ?
Co1 O5 2.0961(14) 2_756 ?
Co1 O1 2.1385(14) . ?
Co1 O9 2.1452(15) . ?
Co1 O6 2.1590(15) 2_756 ?
Co2 O3 2.0060(15) . ?
Co2 O3 2.0060(15) 2_756 ?
Co2 O5 2.1201(14) . ?
Co2 O5 2.1201(14) 2_756 ?
Co2 O1 2.1975(13) . ?
Co2 O1 2.1976(13) 2_756 ?
Co3 O13B 2.01(2) . ?
Co3 O12 2.0419(16) . ?
Co3 O4 2.0422(15) . ?
Co3 O10 2.1066(16) . ?
Co3 O2 2.1165(16) . ?
Co3 O1 2.1172(14) . ?
Co3 O13A 2.22(2) . ?
Co4 O7 1.9891(16) 2_756 ?
Co4 O7 1.9891(15) . ?
Co4 O5 2.1155(14) . ?
Co4 O5 2.1156(14) 2_756 ?
Co4 O9 2.2534(15) 2_756 ?
Co4 O9 2.2535(15) . ?
O1 N1 1.393(2) . ?
O2 C1 1.257(3) . ?
O3 C8 1.267(3) . ?
O4 C8 1.242(3) . ?
O5 N2 1.400(2) . ?
O5 Co1 2.0961(14) 2_756 ?
O6 C13 1.260(3) . ?
O6 Co1 2.1590(15) 2_756 ?
O7 C20 1.264(3) . ?
O8 C20 1.252(3) . ?
O8 Co1 2.0221(16) 2_756 ?
O9 C25 1.271(3) . ?
O10 C25 1.256(3) . ?
O11 C30 1.259(3) . ?
O12 C30 1.244(3) . ?
N1 C1 1.313(3) . ?
N1 H1 0.8675 . ?
N2 C13 1.333(3) . ?
N2 H2 0.9549 . ?
C1 C2 1.490(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.536(3) . ?
C9 C12 1.502(4) . ?
C9 C11 1.516(4) . ?
C9 C10 1.545(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.491(3) . ?
C14 C15 1.379(3) . ?
C14 C19 1.379(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21A 1.530(3) . ?
C21A C22A 1.480(10) . ?
C21A C24A 1.488(6) . ?
C21A C23A 1.611(7) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.532(3) . ?
C26 C27 1.498(5) . ?
C26 C28 1.502(5) . ?
C26 C29 1.525(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.529(3) . ?
C31 C34 1.499(4) . ?
C31 C33 1.518(4) . ?
C31 C32 1.547(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O13A C35A 1.437(14) . ?
C35A C36A 1.394(10) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O13B C35B 1.422(14) . ?
C35B C36B 1.362(12) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
O14A C37 1.329(6) . ?
O14B C37 1.275(8) . ?
C37 C38 1.407(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Co1 O8 95.54(7) . 2_756 ?
O11 Co1 O5 168.64(6) . 2_756 ?
O8 Co1 O5 91.16(6) 2_756 2_756 ?
O11 Co1 O1 93.85(6) . . ?
O8 Co1 O1 170.57(6) 2_756 . ?
O5 Co1 O1 79.42(5) 2_756 . ?
O11 Co1 O9 103.72(6) . . ?
O8 Co1 O9 86.32(6) 2_756 . ?
O5 Co1 O9 85.83(6) 2_756 . ?
O1 Co1 O9 92.37(6) . . ?
O11 Co1 O6 94.33(6) . 2_756 ?
O8 Co1 O6 86.85(7) 2_756 2_756 ?
O5 Co1 O6 76.85(5) 2_756 2_756 ?
O1 Co1 O6 91.51(6) . 2_756 ?
O9 Co1 O6 161.23(6) . 2_756 ?
O3 Co2 O3 100.26(10) . 2_756 ?
O3 Co2 O5 94.16(6) . . ?
O3 Co2 O5 162.02(6) 2_756 . ?
O3 Co2 O5 162.03(6) . 2_756 ?
O3 Co2 O5 94.16(6) 2_756 2_756 ?
O5 Co2 O5 74.04(7) . 2_756 ?
O3 Co2 O1 91.47(6) . . ?
O3 Co2 O1 90.63(6) 2_756 . ?
O5 Co2 O1 99.74(5) . . ?
O5 Co2 O1 77.59(5) 2_756 . ?
O3 Co2 O1 90.63(6) . 2_756 ?
O3 Co2 O1 91.47(6) 2_756 2_756 ?
O5 Co2 O1 77.59(5) . 2_756 ?
O5 Co2 O1 99.74(5) 2_756 2_756 ?
O1 Co2 O1 176.72(7) . 2_756 ?
O13B Co3 O12 87.6(6) . . ?
O13B Co3 O4 88.4(6) . . ?
O12 Co3 O4 175.35(7) . . ?
O13B Co3 O10 87.7(7) . . ?
O12 Co3 O10 88.50(7) . . ?
O4 Co3 O10 93.66(6) . . ?
O13B Co3 O2 92.0(7) . . ?
O12 Co3 O2 86.61(7) . . ?
O4 Co3 O2 91.20(7) . . ?
O10 Co3 O2 175.11(6) . . ?
O13B Co3 O1 170.2(7) . . ?
O12 Co3 O1 92.88(6) . . ?
O4 Co3 O1 90.69(6) . . ?
O10 Co3 O1 102.11(6) . . ?
O2 Co3 O1 78.30(6) . . ?
O12 Co3 O13A 85.6(7) . . ?
O4 Co3 O13A 90.2(7) . . ?
O10 Co3 O13A 91.3(7) . . ?
O2 Co3 O13A 88.2(7) . . ?
O1 Co3 O13A 166.5(6) . . ?
O7 Co4 O7 102.69(10) 2_756 . ?
O7 Co4 O5 165.52(6) 2_756 . ?
O7 Co4 O5 91.60(6) . . ?
O7 Co4 O5 91.60(6) 2_756 2_756 ?
O7 Co4 O5 165.53(6) . 2_756 ?
O5 Co4 O5 74.23(7) . 2_756 ?
O7 Co4 O9 99.42(6) 2_756 2_756 ?
O7 Co4 O9 89.84(6) . 2_756 ?
O5 Co4 O9 82.70(5) . 2_756 ?
O5 Co4 O9 85.51(5) 2_756 2_756 ?
O7 Co4 O9 89.84(6) 2_756 . ?
O7 Co4 O9 99.42(6) . . ?
O5 Co4 O9 85.51(5) . . ?
O5 Co4 O9 82.70(5) 2_756 . ?
O9 Co4 O9 165.19(8) 2_756 . ?
N1 O1 Co3 107.01(10) . . ?
N1 O1 Co1 108.93(10) . . ?
Co3 O1 Co1 109.01(6) . . ?
N1 O1 Co2 111.61(11) . . ?
Co3 O1 Co2 120.32(6) . . ?
Co1 O1 Co2 99.37(6) . . ?
C1 O2 Co3 111.33(14) . . ?
C8 O3 Co2 132.79(14) . . ?
C8 O4 Co3 136.07(14) . . ?
N2 O5 Co1 105.12(10) . 2_756 ?
N2 O5 Co4 122.52(11) . . ?
Co1 O5 Co4 95.47(6) 2_756 . ?
N2 O5 Co2 119.87(11) . . ?
Co1 O5 Co2 103.30(6) 2_756 . ?
Co4 O5 Co2 105.87(6) . . ?
C13 O6 Co1 107.17(13) . 2_756 ?
C20 O7 Co4 127.65(15) . . ?
C20 O8 Co1 131.07(14) . 2_756 ?
C25 O9 Co1 133.26(14) . . ?
C25 O9 Co4 128.76(13) . . ?
Co1 O9 Co4 90.21(6) . . ?
C25 O10 Co3 122.92(14) . . ?
C30 O11 Co1 128.07(14) . . ?
C30 O12 Co3 138.42(15) . . ?
C1 N1 O1 120.33(17) . . ?
C1 N1 H1 120.2 . . ?
O1 N1 H1 118.2 . . ?
C13 N2 O5 117.73(17) . . ?
C13 N2 H2 122.2 . . ?
O5 N2 H2 118.1 . . ?
O2 C1 N1 121.30(19) . . ?
O2 C1 C2 121.38(19) . . ?
N1 C1 C2 117.29(19) . . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 C1 119.2(2) . . ?
C7 C2 C1 121.4(2) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O3 125.3(2) . . ?
O4 C8 C9 118.4(2) . . ?
O3 C8 C9 116.3(2) . . ?
C12 C9 C11 110.4(3) . . ?
C12 C9 C8 106.7(2) . . ?
C11 C9 C8 110.5(2) . . ?
C12 C9 C10 111.0(3) . . ?
C11 C9 C10 108.3(3) . . ?
C8 C9 C10 109.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 N2 121.3(2) . . ?
O6 C13 C14 121.90(19) . . ?
N2 C13 C14 116.8(2) . . ?
C15 C14 C19 119.0(2) . . ?
C15 C14 C13 118.2(2) . . ?
C19 C14 C13 122.8(2) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.0(3) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O8 C20 O7 125.8(2) . . ?
O8 C20 C21A 116.2(2) . . ?
O7 C20 C21A 117.9(2) . . ?
C22A C21A C24A 116.6(7) . . ?
C22A C21A C20 109.5(8) . . ?
C24A C21A C20 113.4(3) . . ?
C22A C21A C23A 107.6(6) . . ?
C24A C21A C23A 104.5(5) . . ?
C20 C21A C23A 104.2(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O10 C25 O9 123.5(2) . . ?
O10 C25 C26 117.8(2) . . ?
O9 C25 C26 118.7(2) . . ?
C27 C26 C28 112.7(3) . . ?
C27 C26 C29 108.8(4) . . ?
C28 C26 C29 107.9(3) . . ?
C27 C26 C25 106.8(2) . . ?
C28 C26 C25 111.8(2) . . ?
C29 C26 C25 108.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 O11 125.0(2) . . ?
O12 C30 C31 118.1(2) . . ?
O11 C30 C31 116.98(19) . . ?
C34 C31 C33 111.9(3) . . ?
C34 C31 C30 110.4(2) . . ?
C33 C31 C30 111.0(2) . . ?
C34 C31 C32 109.0(3) . . ?
C33 C31 C32 108.7(2) . . ?
C30 C31 C32 105.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35A O13A Co3 119.5(14) . . ?
C36A C35A O13A 113.5(15) . . ?
C36A C35A H35A 108.9 . . ?
O13A C35A H35A 108.9 . . ?
C36A C35A H35B 108.9 . . ?
O13A C35A H35B 108.9 . . ?
H35A C35A H35B 107.7 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35B O13B Co3 134.9(17) . . ?
C36B C35B O13B 117.6(16) . . ?
C36B C35B H35C 107.9 . . ?
O13B C35B H35C 107.9 . . ?
C36B C35B H35D 107.9 . . ?
O13B C35B H35D 107.9 . . ?
H35C C35B H35D 107.2 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O14B C37 C38 123.1(7) . . ?
O14A C37 C38 112.9(6) . . ?
O14A C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
O14A C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O14B C37 H37C 106.6 . . ?
C38 C37 H37C 106.6 . . ?
O14B C37 H37D 106.6 . . ?
C38 C37 H37D 106.6 . . ?
H37C C37 H37D 106.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 915717'
