# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_Co10
_database_code_depnum_ccdc_archive 'CCDC 1022853'
_audit_update_record             
;
2014-12-13 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C112 H72 Co10 N12 O24), 3(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C121 H94 Co10 N15 O27.5'
_chemical_formula_weight         2787.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

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

_cell_length_a                   28.1201(4)
_cell_length_b                   28.1201(4)
_cell_length_c                   28.1201(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22235.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3158
_cell_measurement_theta_min      3.0673
_cell_measurement_theta_max      28.6584

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             11320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_process_details   psi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19331
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         25.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7035
_reflns_number_gt                4024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
One of the ligands in the asymmetric unit showed twofold disorder
by "flapping" about the O6-N2-C20 axis. It was modelled with
isotropic C atoms of 50% occupancy. The phenolic rings of the 
part ligands were constrained to rigid hexagons, while geometrical
similarity restraints were applied to the remaiing C-N and 
C-C bonds.
The lattice DMF molecule also showed 50:50 disorder, and geometric
restraints were applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+63.1140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7035
_refine_ls_number_parameters     486
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_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 0.41812(3) 0.58188(3) 0.08188(3) 0.0326(4) Uani 1 3 d S T P . .
Co2 Co 0.36022(3) 0.51181(3) 0.14643(3) 0.0384(3) Uani 1 1 d . . . . .
Co3 Co 0.30020(3) 0.58067(3) 0.21251(3) 0.0382(2) Uani 1 1 d . . . . .
Co4 Co 0.36003(3) 0.65179(3) 0.27494(3) 0.0425(3) Uani 1 1 d . . . . .
C1 C 0.3115(2) 0.6885(2) 0.1885(2) 0.038(3) Uani 1 3 d S T P . .
O1 O 0.28367(15) 0.65305(15) 0.19550(15) 0.0425(11) Uani 1 1 d . . . . .
C2 C 0.3099(2) 0.5950(2) 0.1018(2) 0.0381(15) Uani 1 1 d . . . . .
O2 O 0.31010(15) 0.56539(15) 0.13668(15) 0.0412(11) Uani 1 1 d . . . . .
O3 O 0.34281(15) 0.59324(15) 0.07010(15) 0.0406(11) Uani 1 1 d . . . . .
O4 O 0.27741(15) 0.62683(15) 0.09944(15) 0.0420(11) Uani 1 1 d . . . . .
O5 O 0.40057(15) 0.51047(14) 0.08417(14) 0.0374(10) Uani 1 1 d . . . . .
C3 C 0.3827(2) 0.4832(2) 0.0499(2) 0.0400(16) Uani 1 1 d . . . . .
C4 C 0.4004(2) 0.4792(3) 0.0049(2) 0.0472(18) Uani 1 1 d . . . . .
H4 H 0.4263 0.4978 -0.0038 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3810(3) 0.4485(3) -0.0281(3) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.3945 0.4465 -0.0582 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3421(3) 0.4209(3) -0.0174(3) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.3295 0.4004 -0.0401 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3217(3) 0.4238(2) 0.0282(3) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.3412(2) 0.4555(2) 0.0617(2) 0.0420(16) Uani 1 1 d . . . . .
C9 C 0.2805(3) 0.3983(3) 0.0428(4) 0.084(3) Uani 1 1 d . . . . .
H9 H 0.2663 0.3767 0.0222 0.101 Uiso 1 1 calc R U . . .
C10 C 0.2623(4) 0.4054(4) 0.0860(3) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.2348 0.3893 0.0950 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2836(3) 0.4365(3) 0.1177(3) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.2705 0.4402 0.1478 0.086 Uiso 1 1 calc R U . . .
N1 N 0.3225(2) 0.4612(2) 0.1062(2) 0.0505(15) Uani 1 1 d . . . . .
O6 O 0.32220(16) 0.51061(15) 0.21074(16) 0.0455(12) Uani 1 1 d D . . . .
C12A C 0.3468(4) 0.4881(3) 0.2458(3) 0.045(4) Uiso 0.5 1 d DG U P A 1
C13A C 0.3337(3) 0.4904(3) 0.2934(3) 0.041(3) Uiso 0.5 1 d G . P A 1
H13A H 0.3086 0.5098 0.3028 0.049 Uiso 0.5 1 calc R U P A 1
C14A C 0.3581(4) 0.4635(4) 0.3270(2) 0.062(4) Uiso 0.5 1 d G . P A 1
H14A H 0.3493 0.4650 0.3589 0.074 Uiso 0.5 1 calc R U P A 1
C15A C 0.3955(4) 0.4345(4) 0.3130(3) 0.088(6) Uiso 0.5 1 d G . P A 1
H15A H 0.4118 0.4166 0.3355 0.105 Uiso 0.5 1 calc R U P A 1
C16A C 0.4086(4) 0.4323(4) 0.2654(4) 0.082(6) Uiso 0.5 1 d DG . P A 1
C17A C 0.3842(4) 0.4591(4) 0.2318(3) 0.048(5) Uiso 0.5 1 d DG . P A 1
C18A C 0.4495(7) 0.4080(8) 0.2494(9) 0.133(10) Uiso 0.5 1 d D U P A 1
H18A H 0.4682 0.3917 0.2713 0.160 Uiso 0.5 1 calc R U P A 1
C19A C 0.4627(7) 0.4080(7) 0.2019(7) 0.087(8) Uiso 0.5 1 d D U P A 1
H19A H 0.4890 0.3908 0.1915 0.104 Uiso 0.5 1 calc R U P A 1
C12B C 0.3393(4) 0.4774(3) 0.2394(4) 0.049(5) Uiso 0.5 1 d DG U P A 2
C13B C 0.3181(4) 0.4705(4) 0.2835(4) 0.066(5) Uiso 0.5 1 d G . P A 2
H13B H 0.2928 0.4896 0.2929 0.079 Uiso 0.5 1 calc R U P A 2
C14B C 0.3348(4) 0.4350(5) 0.3136(3) 0.116(8) Uiso 0.5 1 d G . P A 2
H14B H 0.3206 0.4304 0.3432 0.139 Uiso 0.5 1 calc R U P A 2
C15B C 0.3726(4) 0.4065(4) 0.2996(3) 0.083(6) Uiso 0.5 1 d G . P A 2
H15B H 0.3838 0.3827 0.3197 0.100 Uiso 0.5 1 calc R U P A 2
C16B C 0.3938(3) 0.4134(4) 0.2555(4) 0.051(4) Uiso 0.5 1 d DG . P A 2
C17B C 0.3771(4) 0.4489(4) 0.2254(3) 0.048(5) Uiso 0.5 1 d DG . P A 2
C18B C 0.4342(4) 0.3877(5) 0.2406(4) 0.041(3) Uiso 0.5 1 d D U P A 2
H18B H 0.4486 0.3658 0.2608 0.049 Uiso 0.5 1 calc R U P A 2
C19B C 0.4518(6) 0.3956(5) 0.1959(5) 0.050(5) Uiso 0.5 1 d D U P A 2
H19B H 0.4745 0.3753 0.1831 0.060 Uiso 0.5 1 calc R U P A 2
C20 C 0.4353(3) 0.4346(3) 0.1698(3) 0.069(2) Uani 1 1 d D . . . .
H20 H 0.4434 0.4347 0.1378 0.083 Uiso 1 1 calc R U . A 1
N2 N 0.3982(2) 0.4596(2) 0.18421(19) 0.0514(16) Uani 1 1 d D . . . .
O7 O 0.30393(16) 0.60144(17) 0.28357(16) 0.0493(12) Uani 1 1 d . . . . .
C21 C 0.2677(3) 0.6180(3) 0.3095(2) 0.0513(19) Uani 1 1 d . . . . .
C22 C 0.2279(3) 0.5913(3) 0.3207(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.2256 0.5600 0.3102 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1906(3) 0.6110(4) 0.3479(3) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.1642 0.5925 0.3552 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1928(3) 0.6567(4) 0.3637(3) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.1678 0.6690 0.3815 0.090 Uiso 1 1 calc R U . . .
C25 C 0.2317(3) 0.6851(3) 0.3537(3) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.2696(3) 0.6659(3) 0.3266(2) 0.0479(18) Uani 1 1 d . . . . .
C27 C 0.2371(3) 0.7336(3) 0.3666(3) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.2133 0.7485 0.3840 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2762(3) 0.7586(3) 0.3541(3) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.2794 0.7903 0.3629 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3115(3) 0.7361(3) 0.3277(3) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.3377 0.7541 0.3185 0.077 Uiso 1 1 calc R U . . .
N3 N 0.3103(2) 0.6913(2) 0.31485(19) 0.0516(16) Uani 1 1 d . . . . .
O8 O 0.41967(16) 0.69779(17) 0.27123(15) 0.0476(12) Uani 1 1 d . . . . .
C30 C 0.4555(3) 0.6837(3) 0.2980(3) 0.0507(19) Uani 1 1 d . . . . .
C31 C 0.5003(3) 0.7039(3) 0.2975(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.5065 0.7287 0.2765 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5365(3) 0.6881(4) 0.3277(3) 0.089(3) Uani 1 1 d . . . . .
H32 H 0.5661 0.7029 0.3269 0.107 Uiso 1 1 calc R U . . .
C33 C 0.5291(4) 0.6515(4) 0.3584(4) 0.096(3) Uani 1 1 d . . . . .
H33 H 0.5537 0.6412 0.3780 0.116 Uiso 1 1 calc R U . . .
C34 C 0.4839(3) 0.6286(4) 0.3608(3) 0.077(3) Uani 1 1 d . . . . .
C35 C 0.4478(3) 0.6451(3) 0.3298(3) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.4732(4) 0.5914(4) 0.3913(4) 0.102(4) Uani 1 1 d . . . . .
H36 H 0.4960 0.5802 0.4126 0.123 Uiso 1 1 calc R U . . .
C37 C 0.4286(4) 0.5709(4) 0.3900(4) 0.100(3) Uani 1 1 d . . . . .
H37 H 0.4211 0.5459 0.4104 0.119 Uiso 1 1 calc R U . . .
C38 C 0.3946(4) 0.5880(3) 0.3575(3) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.3650 0.5734 0.3561 0.090 Uiso 1 1 calc R U . . .
N4 N 0.4038(2) 0.6245(2) 0.3286(2) 0.0541(16) Uani 1 1 d . . . . .
O9A O 0.5049(11) 0.4456(10) 0.3551(11) 0.226(12) Uiso 0.5 1 d D U P B 1
C39A C 0.4862(12) 0.4822(12) 0.3390(12) 0.222(15) Uiso 0.5 1 d D U P B 1
H39A H 0.4660 0.5033 0.3545 0.266 Uiso 0.5 1 calc R U P B 1
N5A N 0.5032(10) 0.4845(10) 0.2898(12) 0.182(12) Uiso 0.5 1 d D U P B 1
C40A C 0.4809(10) 0.5266(9) 0.2655(10) 0.101(9) Uiso 0.5 1 d D U P B 1
H40A H 0.4919 0.5283 0.2332 0.152 Uiso 0.5 1 calc R U P B 1
H40B H 0.4469 0.5231 0.2657 0.152 Uiso 0.5 1 calc R U P B 1
H40C H 0.4895 0.5552 0.2820 0.152 Uiso 0.5 1 calc R U P B 1
C41A C 0.5367(10) 0.4468(10) 0.2766(11) 0.156(11) Uiso 0.5 1 d D U P B 1
H41A H 0.5461 0.4509 0.2440 0.234 Uiso 0.5 1 calc R U P B 1
H41B H 0.5643 0.4485 0.2967 0.234 Uiso 0.5 1 calc R U P B 1
H41C H 0.5217 0.4164 0.2804 0.234 Uiso 0.5 1 calc R U P B 1
O10A O 0.4468(5) 0.4468(5) 0.4468(5) 0.098(7) Uani 0.5 3 d S T P C 1
O9B O 0.4670(13) 0.4452(11) 0.3600(12) 0.255(14) Uiso 0.5 1 d D U P D 2
C39B C 0.4475(14) 0.4735(12) 0.3305(12) 0.244(16) Uiso 0.5 1 d D U P D 2
H39B H 0.4155 0.4817 0.3282 0.293 Uiso 0.5 1 calc R U P D 2
N5B N 0.4877(12) 0.4904(10) 0.3003(11) 0.165(10) Uiso 0.5 1 d D U P D 2
C40B C 0.4655(18) 0.5247(16) 0.2653(17) 0.24(2) Uiso 0.5 1 d D U P D 2
H40D H 0.4320 0.5270 0.2714 0.358 Uiso 0.5 1 calc R U P D 2
H40E H 0.4799 0.5554 0.2688 0.358 Uiso 0.5 1 calc R U P D 2
H40F H 0.4705 0.5133 0.2335 0.358 Uiso 0.5 1 calc R U P D 2
C41B C 0.5386(13) 0.4781(17) 0.3013(18) 0.28(2) Uiso 0.5 1 d D U P D 2
H41D H 0.5550 0.4955 0.2768 0.414 Uiso 0.5 1 calc R U P D 2
H41E H 0.5517 0.4864 0.3317 0.414 Uiso 0.5 1 calc R U P D 2
H41F H 0.5424 0.4446 0.2960 0.414 Uiso 0.5 1 calc R U P D 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 O5 2.069(4) . ?
Co1 O5 2.069(4) 10_655 ?
Co1 O5 2.069(4) 7_564 ?
Co1 O3 2.167(4) . ?
Co1 O3 2.167(4) 7_564 ?
Co1 O3 2.167(4) 10_655 ?
Co2 O2 2.081(4) . ?
Co2 O5 2.087(4) . ?
Co2 O6 2.101(4) . ?
Co2 N2 2.104(6) . ?
Co2 N1 2.105(6) . ?
Co2 O3 2.119(4) 10_655 ?
Co3 O8 2.051(4) 7_564 ?
Co3 O6 2.066(4) . ?
Co3 O7 2.084(5) . ?
Co3 O4 2.137(4) 10_655 ?
Co3 O1 2.142(4) . ?
Co3 O2 2.193(4) . ?
Co4 O1 2.089(4) 10_655 ?
Co4 N4 2.093(6) . ?
Co4 N3 2.109(6) . ?
Co4 O4 2.114(4) 10_655 ?
Co4 O8 2.120(5) . ?
Co4 O7 2.134(5) . ?
C1 O1 1.282(4) 10_655 ?
C1 O1 1.282(4) 7_564 ?
C1 O1 1.283(4) . ?
O1 Co4 2.089(4) 7_564 ?
C2 O4 1.280(7) . ?
C2 O3 1.286(7) . ?
C2 O2 1.287(7) . ?
O3 Co2 2.119(4) 7_564 ?
O4 Co4 2.114(4) 7_564 ?
O4 Co3 2.138(4) 7_564 ?
O5 C3 1.331(7) . ?
C3 C4 1.364(9) . ?
C3 C8 1.442(9) . ?
C4 C5 1.380(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(9) . ?
C7 C9 1.424(11) . ?
C8 N1 1.367(8) . ?
C9 C10 1.334(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(11) . ?
C10 H10 0.9300 . ?
C11 N1 1.334(9) . ?
C11 H11 0.9300 . ?
O6 C12B 1.323(8) . ?
O6 C12A 1.359(8) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A C18A 1.411(14) . ?
C17A N2 1.394(8) . ?
C18A C19A 1.386(14) . ?
C18A H18A 0.9300 . ?
C19A C20 1.403(13) . ?
C19A H19A 0.9300 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B C18B 1.410(11) . ?
C17B N2 1.335(8) . ?
C18B C19B 1.369(12) . ?
C18B H18B 0.9300 . ?
C19B C20 1.399(11) . ?
C19B H19B 0.9300 . ?
C20 N2 1.320(8) . ?
C20 H20 0.9300 . ?
O7 C21 1.335(8) . ?
C21 C22 1.386(10) . ?
C21 C26 1.433(10) . ?
C22 C23 1.410(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.418(10) . ?
C25 C27 1.419(11) . ?
C26 N3 1.388(9) . ?
C27 C28 1.350(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(11) . ?
C28 H28 0.9300 . ?
C29 N3 1.312(9) . ?
C29 H29 0.9300 . ?
O8 C30 1.319(8) . ?
O8 Co3 2.051(4) 10_655 ?
C30 C31 1.381(10) . ?
C30 C35 1.422(11) . ?
C31 C32 1.399(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.424(13) . ?
C33 H33 0.9300 . ?
C34 C36 1.388(13) . ?
C34 C35 1.417(11) . ?
C35 N4 1.367(9) . ?
C36 C37 1.382(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(12) . ?
C37 H37 0.9300 . ?
C38 N4 1.335(10) . ?
C38 H38 0.9300 . ?
O9A C39A 1.243(19) . ?
C39A N5A 1.465(19) . ?
C39A H39A 0.9300 . ?
N5A C41A 1.466(18) . ?
N5A C40A 1.505(18) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
O9B C39B 1.275(19) . ?
C39B N5B 1.492(19) . ?
C39B H39B 0.9300 . ?
N5B C41B 1.475(19) . ?
N5B C40B 1.512(19) . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?

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
O5 Co1 O5 104.72(13) . 10_655 ?
O5 Co1 O5 104.73(13) . 7_564 ?
O5 Co1 O5 104.72(13) 10_655 7_564 ?
O5 Co1 O3 85.11(16) . . ?
O5 Co1 O3 168.64(17) 10_655 . ?
O5 Co1 O3 77.65(16) 7_564 . ?
O5 Co1 O3 168.64(17) . 7_564 ?
O5 Co1 O3 77.65(16) 10_655 7_564 ?
O5 Co1 O3 85.11(16) 7_564 7_564 ?
O3 Co1 O3 91.61(16) . 7_564 ?
O5 Co1 O3 77.65(16) . 10_655 ?
O5 Co1 O3 85.11(16) 10_655 10_655 ?
O5 Co1 O3 168.64(17) 7_564 10_655 ?
O3 Co1 O3 91.60(16) . 10_655 ?
O3 Co1 O3 91.60(16) 7_564 10_655 ?
O2 Co2 O5 105.71(16) . . ?
O2 Co2 O6 77.32(17) . . ?
O5 Co2 O6 176.94(18) . . ?
O2 Co2 N2 156.29(19) . . ?
O5 Co2 N2 97.76(19) . . ?
O6 Co2 N2 79.19(19) . . ?
O2 Co2 N1 94.5(2) . . ?
O5 Co2 N1 79.1(2) . . ?
O6 Co2 N1 101.3(2) . . ?
N2 Co2 N1 93.1(2) . . ?
O2 Co2 O3 82.94(17) . 10_655 ?
O5 Co2 O3 78.34(16) . 10_655 ?
O6 Co2 O3 101.76(17) . 10_655 ?
N2 Co2 O3 98.9(2) . 10_655 ?
N1 Co2 O3 155.7(2) . 10_655 ?
O8 Co3 O6 106.50(18) 7_564 . ?
O8 Co3 O7 104.13(18) 7_564 . ?
O6 Co3 O7 105.98(18) . . ?
O8 Co3 O4 165.48(18) 7_564 10_655 ?
O6 Co3 O4 87.20(17) . 10_655 ?
O7 Co3 O4 75.84(17) . 10_655 ?
O8 Co3 O1 75.33(17) 7_564 . ?
O6 Co3 O1 165.00(17) . . ?
O7 Co3 O1 87.64(18) . . ?
O4 Co3 O1 90.19(17) 10_655 . ?
O8 Co3 O2 85.81(17) 7_564 . ?
O6 Co3 O2 75.62(17) . . ?
O7 Co3 O2 168.72(18) . . ?
O4 Co3 O2 93.19(16) 10_655 . ?
O1 Co3 O2 89.80(16) . . ?
O1 Co4 N4 152.7(2) 10_655 . ?
O1 Co4 N3 89.6(2) 10_655 . ?
N4 Co4 N3 101.5(2) . . ?
O1 Co4 O4 83.75(17) 10_655 10_655 ?
N4 Co4 O4 98.3(2) . 10_655 ?
N3 Co4 O4 148.5(2) . 10_655 ?
O1 Co4 O8 75.02(17) 10_655 . ?
N4 Co4 O8 78.1(2) . . ?
N3 Co4 O8 103.3(2) . . ?
O4 Co4 O8 104.61(17) 10_655 . ?
O1 Co4 O7 110.49(17) 10_655 . ?
N4 Co4 O7 96.3(2) . . ?
N3 Co4 O7 78.4(2) . . ?
O4 Co4 O7 75.31(17) 10_655 . ?
O8 Co4 O7 174.36(19) . . ?
O1 C1 O1 119.995(14) 10_655 7_564 ?
O1 C1 O1 119.993(14) 10_655 . ?
O1 C1 O1 119.998(14) 7_564 . ?
C1 O1 Co4 121.9(3) . 7_564 ?
C1 O1 Co3 129.8(4) . . ?
Co4 O1 Co3 97.78(18) 7_564 . ?
O4 C2 O3 120.3(6) . . ?
O4 C2 O2 119.7(6) . . ?
O3 C2 O2 120.0(6) . . ?
C2 O2 Co2 124.9(4) . . ?
C2 O2 Co3 127.8(4) . . ?
Co2 O2 Co3 95.72(17) . . ?
C2 O3 Co2 127.9(4) . 7_564 ?
C2 O3 Co1 127.1(4) . . ?
Co2 O3 Co1 94.00(17) 7_564 . ?
C2 O4 Co4 125.6(4) . 7_564 ?
C2 O4 Co3 126.1(4) . 7_564 ?
Co4 O4 Co3 95.53(17) 7_564 7_564 ?
C3 O5 Co1 128.8(4) . . ?
C3 O5 Co2 114.4(4) . . ?
Co1 O5 Co2 97.94(17) . . ?
O5 C3 C4 125.6(6) . . ?
O5 C3 C8 116.7(6) . . ?
C4 C3 C8 117.7(6) . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.4(7) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 119.3(7) . . ?
C6 C7 C9 124.4(8) . . ?
C8 C7 C9 116.2(7) . . ?
N1 C8 C7 122.5(6) . . ?
N1 C8 C3 117.4(6) . . ?
C7 C8 C3 120.1(6) . . ?
C10 C9 C7 120.0(8) . . ?
C10 C9 H9 120.0 . . ?
C7 C9 H9 120.0 . . ?
C9 C10 C11 120.9(9) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N1 C11 C10 121.9(8) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 N1 C8 118.4(6) . . ?
C11 N1 Co2 129.4(5) . . ?
C8 N1 Co2 112.1(4) . . ?
C12B O6 Co3 140.0(6) . . ?
C12A O6 Co3 125.3(5) . . ?
C12B O6 Co2 110.6(5) . . ?
C12A O6 Co2 111.9(5) . . ?
Co3 O6 Co2 99.09(18) . . ?
O6 C12A C13A 122.9(7) . . ?
O6 C12A C17A 117.0(7) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C18A 116.6(13) . . ?
C15A C16A C18A 123.0(13) . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A N2 121.3(8) . . ?
C12A C17A N2 118.6(8) . . ?
C19A C18A C16A 122(2) . . ?
C19A C18A H18A 119.1 . . ?
C16A C18A H18A 119.1 . . ?
C18A C19A C20 118.1(19) . . ?
C18A C19A H19A 121.0 . . ?
C20 C19A H19A 121.0 . . ?
O6 C12B C13B 119.2(8) . . ?
O6 C12B C17B 120.8(8) . . ?
C13B C12B C17B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B C18B 122.5(9) . . ?
C17B C16B C18B 117.4(9) . . ?
N2 C17B C16B 122.6(8) . . ?
N2 C17B C12B 117.2(8) . . ?
C16B C17B C12B 120.0 . . ?
C19B C18B C16B 118.7(12) . . ?
C19B C18B H18B 120.7 . . ?
C16B C18B H18B 120.7 . . ?
C18B C19B C20 119.2(13) . . ?
C18B C19B H19B 120.4 . . ?
C20 C19B H19B 120.4 . . ?
N2 C20 C19B 121.2(9) . . ?
N2 C20 C19A 121.5(11) . . ?
N2 C20 H20 119.3 . . ?
C19A C20 H20 119.3 . . ?
C20 N2 C17B 119.8(7) . . ?
C20 N2 C17A 120.7(7) . . ?
C20 N2 Co2 128.1(5) . . ?
C17B N2 Co2 111.7(6) . . ?
C17A N2 Co2 110.4(6) . . ?
C21 O7 Co3 125.6(4) . . ?
C21 O7 Co4 113.3(4) . . ?
Co3 O7 Co4 96.55(18) . . ?
O7 C21 C22 123.6(7) . . ?
O7 C21 C26 118.9(7) . . ?
C22 C21 C26 117.6(7) . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.0(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 C27 126.1(8) . . ?
C26 C25 C27 114.9(8) . . ?
N3 C26 C25 123.5(7) . . ?
N3 C26 C21 115.7(6) . . ?
C25 C26 C21 120.7(7) . . ?
C28 C27 C25 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C25 C27 H27 119.3 . . ?
C27 C28 C29 118.9(8) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N3 C29 C28 124.4(8) . . ?
N3 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
C29 N3 C26 116.7(7) . . ?
C29 N3 Co4 129.5(6) . . ?
C26 N3 Co4 113.7(5) . . ?
C30 O8 Co3 128.6(4) . 10_655 ?
C30 O8 Co4 113.1(4) . . ?
Co3 O8 Co4 99.65(19) 10_655 . ?
O8 C30 C31 124.5(7) . . ?
O8 C30 C35 118.2(7) . . ?
C31 C30 C35 117.3(7) . . ?
C30 C31 C32 121.8(9) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 120.9(10) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.6(9) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C36 C34 C35 118.2(9) . . ?
C36 C34 C33 124.3(10) . . ?
C35 C34 C33 117.6(9) . . ?
N4 C35 C34 121.7(8) . . ?
N4 C35 C30 116.5(7) . . ?
C34 C35 C30 121.8(8) . . ?
C37 C36 C34 119.7(10) . . ?
C37 C36 H36 120.2 . . ?
C34 C36 H36 120.2 . . ?
C36 C37 C38 119.5(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
N4 C38 C37 121.8(10) . . ?
N4 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 N4 C35 119.1(7) . . ?
C38 N4 Co4 127.4(6) . . ?
C35 N4 Co4 113.2(5) . . ?
O9A C39A N5A 104(3) . . ?
O9A C39A H39A 128.0 . . ?
N5A C39A H39A 128.0 . . ?
C39A N5A C41A 115(3) . . ?
C39A N5A C40A 109(3) . . ?
C41A N5A C40A 136(3) . . ?
N5A C40A H40A 109.5 . . ?
N5A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
N5A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N5A C41A H41A 109.5 . . ?
N5A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
N5A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O9B C39B N5B 104(3) . . ?
O9B C39B H39B 127.9 . . ?
N5B C39B H39B 127.9 . . ?
C41B N5B C39B 131(4) . . ?
C41B N5B C40B 124(4) . . ?
C39B N5B C40B 105(3) . . ?
N5B C40B H40D 109.5 . . ?
N5B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
N5B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N5B C41B H41D 109.5 . . ?
N5B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
N5B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 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
O1 C1 O1 Co4 179.5(5) 10_655 . . 7_564 ?
O1 C1 O1 Co4 -1.9(13) 7_564 . . 7_564 ?
O1 C1 O1 Co3 -44.0(13) 10_655 . . . ?
O1 C1 O1 Co3 134.6(6) 7_564 . . . ?
O4 C2 O2 Co2 -179.6(4) . . . . ?
O3 C2 O2 Co2 -1.2(8) . . . . ?
O4 C2 O2 Co3 -45.5(8) . . . . ?
O3 C2 O2 Co3 133.0(5) . . . . ?
O4 C2 O3 Co2 2.5(9) . . . 7_564 ?
O2 C2 O3 Co2 -175.9(4) . . . 7_564 ?
O4 C2 O3 Co1 137.0(5) . . . . ?
O2 C2 O3 Co1 -41.4(8) . . . . ?
O3 C2 O4 Co4 -173.0(4) . . . 7_564 ?
O2 C2 O4 Co4 5.4(8) . . . 7_564 ?
O3 C2 O4 Co3 -41.0(8) . . . 7_564 ?
O2 C2 O4 Co3 137.4(5) . . . 7_564 ?
Co1 O5 C3 C4 50.8(9) . . . . ?
Co2 O5 C3 C4 174.9(6) . . . . ?
Co1 O5 C3 C8 -129.5(5) . . . . ?
Co2 O5 C3 C8 -5.5(7) . . . . ?
O5 C3 C4 C5 177.1(6) . . . . ?
C8 C3 C4 C5 -2.6(10) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C5 C6 C7 C9 177.6(8) . . . . ?
C6 C7 C8 N1 178.3(7) . . . . ?
C9 C7 C8 N1 1.3(11) . . . . ?
C6 C7 C8 C3 -2.4(11) . . . . ?
C9 C7 C8 C3 -179.4(7) . . . . ?
O5 C3 C8 N1 2.8(9) . . . . ?
C4 C3 C8 N1 -177.5(6) . . . . ?
O5 C3 C8 C7 -176.5(6) . . . . ?
C4 C3 C8 C7 3.3(10) . . . . ?
C6 C7 C9 C10 -176.3(10) . . . . ?
C8 C7 C9 C10 0.5(14) . . . . ?
C7 C9 C10 C11 -1.8(17) . . . . ?
C9 C10 C11 N1 1.3(16) . . . . ?
C10 C11 N1 C8 0.5(12) . . . . ?
C10 C11 N1 Co2 177.7(7) . . . . ?
C7 C8 N1 C11 -1.8(11) . . . . ?
C3 C8 N1 C11 178.9(7) . . . . ?
C7 C8 N1 Co2 -179.5(5) . . . . ?
C3 C8 N1 Co2 1.2(8) . . . . ?
Co3 O6 C12A C13A 47.9(9) . . . . ?
Co2 O6 C12A C13A 167.5(5) . . . . ?
Co3 O6 C12A C17A -137.0(5) . . . . ?
Co2 O6 C12A C17A -17.5(7) . . . . ?
O6 C12A C13A C14A 174.9(9) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C18A 172.4(16) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C18A C16A C17A C12A -172.9(15) . . . . ?
C15A C16A C17A N2 176.5(10) . . . . ?
C18A C16A C17A N2 3.6(14) . . . . ?
O6 C12A C17A C16A -175.2(9) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
O6 C12A C17A N2 8.2(9) . . . . ?
C13A C12A C17A N2 -176.6(10) . . . . ?
C17A C16A C18A C19A -5(3) . . . . ?
C15A C16A C18A C19A -177.4(18) . . . . ?
C16A C18A C19A C20 3(3) . . . . ?
Co3 O6 C12B C13B 45.9(11) . . . . ?
Co2 O6 C12B C13B -178.8(5) . . . . ?
Co3 O6 C12B C17B -135.7(7) . . . . ?
Co2 O6 C12B C17B -0.4(9) . . . . ?
O6 C12B C13B C14B 178.4(10) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C14B C15B C16B C18B 175.7(12) . . . . ?
C15B C16B C17B N2 174.8(11) . . . . ?
C18B C16B C17B N2 -1.1(11) . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C18B C16B C17B C12B -175.9(12) . . . . ?
O6 C12B C17B N2 6.5(10) . . . . ?
C13B C12B C17B N2 -175.1(10) . . . . ?
O6 C12B C17B C16B -178.4(10) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C15B C16B C18B C19B 177.8(12) . . . . ?
C17B C16B C18B C19B -6.3(18) . . . . ?
C16B C18B C19B C20 12(2) . . . . ?
C18B C19B C20 N2 -10(2) . . . . ?
C18A C19A C20 N2 1(3) . . . . ?
C19B C20 N2 C17B 2.9(15) . . . . ?
C19A C20 N2 C17A -1.9(17) . . . . ?
C19B C20 N2 Co2 -169.2(10) . . . . ?
C19A C20 N2 Co2 167.1(12) . . . . ?
C16B C17B N2 C20 2.9(11) . . . . ?
C12B C17B N2 C20 177.8(7) . . . . ?
C16B C17B N2 Co2 176.2(5) . . . . ?
C12B C17B N2 Co2 -8.9(9) . . . . ?
C16A C17A N2 C20 -0.4(10) . . . . ?
C12A C17A N2 C20 176.1(7) . . . . ?
C16A C17A N2 Co2 -171.1(5) . . . . ?
C12A C17A N2 Co2 5.4(9) . . . . ?
Co3 O7 C21 C22 64.1(9) . . . . ?
Co4 O7 C21 C22 -178.4(6) . . . . ?
Co3 O7 C21 C26 -115.5(6) . . . . ?
Co4 O7 C21 C26 1.9(8) . . . . ?
O7 C21 C22 C23 -179.5(7) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C22 C23 C24 C25 -0.2(14) . . . . ?
C23 C24 C25 C26 0.0(13) . . . . ?
C23 C24 C25 C27 177.3(9) . . . . ?
C24 C25 C26 N3 -179.6(7) . . . . ?
C27 C25 C26 N3 2.8(11) . . . . ?
C24 C25 C26 C21 0.4(11) . . . . ?
C27 C25 C26 C21 -177.2(7) . . . . ?
O7 C21 C26 N3 -0.8(9) . . . . ?
C22 C21 C26 N3 179.5(6) . . . . ?
O7 C21 C26 C25 179.2(6) . . . . ?
C22 C21 C26 C25 -0.5(11) . . . . ?
C24 C25 C27 C28 -178.4(9) . . . . ?
C26 C25 C27 C28 -1.0(13) . . . . ?
C25 C27 C28 C29 0.6(14) . . . . ?
C27 C28 C29 N3 -1.9(14) . . . . ?
C28 C29 N3 C26 3.5(12) . . . . ?
C28 C29 N3 Co4 179.7(6) . . . . ?
C25 C26 N3 C29 -4.0(11) . . . . ?
C21 C26 N3 C29 176.0(6) . . . . ?
C25 C26 N3 Co4 179.2(6) . . . . ?
C21 C26 N3 Co4 -0.8(8) . . . . ?
Co3 O8 C30 C31 46.5(10) 10_655 . . . ?
Co4 O8 C30 C31 171.6(6) . . . . ?
Co3 O8 C30 C35 -133.4(5) 10_655 . . . ?
Co4 O8 C30 C35 -8.3(7) . . . . ?
O8 C30 C31 C32 178.4(7) . . . . ?
C35 C30 C31 C32 -1.7(12) . . . . ?
C30 C31 C32 C33 1.1(14) . . . . ?
C31 C32 C33 C34 -0.7(16) . . . . ?
C32 C33 C34 C36 -179.3(11) . . . . ?
C32 C33 C34 C35 0.9(15) . . . . ?
C36 C34 C35 N4 -1.6(13) . . . . ?
C33 C34 C35 N4 178.2(8) . . . . ?
C36 C34 C35 C30 178.7(9) . . . . ?
C33 C34 C35 C30 -1.5(13) . . . . ?
O8 C30 C35 N4 2.1(10) . . . . ?
C31 C30 C35 N4 -177.8(7) . . . . ?
O8 C30 C35 C34 -178.1(7) . . . . ?
C31 C30 C35 C34 1.9(11) . . . . ?
C35 C34 C36 C37 1.4(16) . . . . ?
C33 C34 C36 C37 -178.4(11) . . . . ?
C34 C36 C37 C38 0.2(17) . . . . ?
C36 C37 C38 N4 -1.8(16) . . . . ?
C37 C38 N4 C35 1.6(12) . . . . ?
C37 C38 N4 Co4 175.3(7) . . . . ?
C34 C35 N4 C38 0.1(11) . . . . ?
C30 C35 N4 C38 179.8(7) . . . . ?
C34 C35 N4 Co4 -174.4(6) . . . . ?
C30 C35 N4 Co4 5.3(8) . . . . ?
O9A C39A N5A C41A -3(2) . . . . ?
O9A C39A N5A C40A 177.3(19) . . . . ?
O9B C39B N5B C41B 1(3) . . . . ?
O9B C39B N5B C40B -179.2(19) . . . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.091

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

data_Mn10
_database_code_depnum_ccdc_archive 'CCDC 1022854'
_audit_update_record             
;
2014-12-13 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C112 H72 Mn10 N12 O24), 3(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C121 H94 Mn10 N15 O27.5'
_chemical_formula_weight         2747.51

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

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

_cell_length_a                   28.2948(3)
_cell_length_b                   28.2948(3)
_cell_length_c                   28.2948(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22652.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      2.9623
_cell_measurement_theta_max      28.8397

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             11160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   psi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21034
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7709
_reflns_number_gt                3366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
One of the ligands in the asymmetric unit showed twofold disorder
by "flapping" about the O6-N2-C20 axis. It was modelled with
isotropic C atoms of 50% occupancy. The phenolic rings of the 
part ligands were constrained to rigid hexagons, while geometrical
similarity restraints were applied to the remaiing C-N and 
C-C bonds.
The lattice DMF molecule also showed 50:50 disorder, and geometric
restraints were applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²+23.8926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7709
_refine_ls_number_parameters     486
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2663
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42036(4) 0.57964(4) 0.07964(4) 0.0415(5) Uani 1 3 d S T P . .
Mn2 Mn 0.36036(4) 0.51117(4) 0.14669(4) 0.0416(3) Uani 1 1 d . . . . .
Mn3 Mn 0.29857(4) 0.57831(4) 0.21533(4) 0.0475(4) Uani 1 1 d . . . . .
Mn4 Mn 0.36004(4) 0.65250(4) 0.27571(4) 0.0475(4) Uani 1 1 d . . . . .
C1 C 0.3114(3) 0.6886(3) 0.1886(3) 0.053(4) Uani 1 3 d S T P . .
O1 O 0.28393(17) 0.65307(17) 0.19739(18) 0.0510(13) Uani 1 1 d . . . . .
C2 C 0.3099(3) 0.5949(3) 0.1024(3) 0.0458(18) Uani 1 1 d . . . . .
O2 O 0.30940(18) 0.56567(18) 0.13686(18) 0.0520(13) Uani 1 1 d . . . . .
O3 O 0.34252(17) 0.59231(18) 0.07047(18) 0.0498(13) Uani 1 1 d . . . . .
O4 O 0.27752(18) 0.62613(18) 0.09879(18) 0.0497(13) Uani 1 1 d . . . . .
O5 O 0.40123(18) 0.50687(17) 0.08295(17) 0.0488(13) Uani 1 1 d . . . . .
C3 C 0.3827(3) 0.4795(3) 0.0495(3) 0.0484(19) Uani 1 1 d . . . . .
C4 C 0.4004(3) 0.4765(3) 0.0042(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.4257 0.4955 -0.0046 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3807(4) 0.4455(3) -0.0283(3) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.3942 0.4433 -0.0583 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3426(4) 0.4181(4) -0.0180(4) 0.088(3) Uani 1 1 d . . . . .
H6 H 0.3303 0.3976 -0.0406 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3216(4) 0.4212(3) 0.0276(3) 0.072(3) Uani 1 1 d . . . . .
C8 C 0.3414(3) 0.4528(3) 0.0604(3) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.2809(5) 0.3963(4) 0.0415(4) 0.105(4) Uani 1 1 d . . . . .
H9 H 0.2667 0.3751 0.0207 0.126 Uiso 1 1 calc R U . . .
C10 C 0.2625(5) 0.4031(4) 0.0841(5) 0.114(5) Uani 1 1 d . . . . .
H10 H 0.2354 0.3867 0.0930 0.136 Uiso 1 1 calc R U . . .
C11 C 0.2834(4) 0.4343(4) 0.1156(4) 0.100(4) Uani 1 1 d . . . . .
H11 H 0.2700 0.4384 0.1453 0.120 Uiso 1 1 calc R U . . .
N1 N 0.3224(3) 0.4588(2) 0.1042(3) 0.065(2) Uani 1 1 d . . . . .
O6 O 0.32218(19) 0.50705(18) 0.21264(19) 0.0596(15) Uani 1 1 d D . . . .
C12A C 0.3478(4) 0.4866(4) 0.2480(3) 0.063(6) Uiso 0.5 1 d DG U P A 1
C13A C 0.3350(4) 0.4892(4) 0.2953(4) 0.053(4) Uiso 0.5 1 d G . P A 1
H13A H 0.3097 0.5081 0.3044 0.063 Uiso 0.5 1 calc R U P A 1
C14A C 0.3599(5) 0.4636(4) 0.3290(3) 0.066(5) Uiso 0.5 1 d G . P A 1
H14A H 0.3513 0.4654 0.3607 0.079 Uiso 0.5 1 calc R U P A 1
C15A C 0.3977(4) 0.4354(5) 0.3153(4) 0.104(7) Uiso 0.5 1 d G . P A 1
H15A H 0.4144 0.4183 0.3379 0.125 Uiso 0.5 1 calc R U P A 1
C16A C 0.4106(4) 0.4328(5) 0.2680(5) 0.099(7) Uiso 0.5 1 d DG . P A 1
C17A C 0.3856(5) 0.4584(5) 0.2343(3) 0.069(7) Uiso 0.5 1 d DG . P A 1
C18A C 0.4516(8) 0.4104(11) 0.2520(11) 0.173(14) Uiso 0.5 1 d D U P A 1
H18A H 0.4701 0.3944 0.2740 0.207 Uiso 0.5 1 calc R U P A 1
C19A C 0.4661(9) 0.4106(10) 0.2054(9) 0.133(13) Uiso 0.5 1 d D U P A 1
H19A H 0.4938 0.3958 0.1957 0.159 Uiso 0.5 1 calc R U P A 1
C12B C 0.3398(4) 0.4751(4) 0.2417(4) 0.052(5) Uiso 0.5 1 d DG U P A 2
C13B C 0.3178(4) 0.4667(5) 0.2848(5) 0.079(6) Uiso 0.5 1 d G . P A 2
H13B H 0.2920 0.4850 0.2940 0.094 Uiso 0.5 1 calc R U P A 2
C14B C 0.3343(5) 0.4311(5) 0.3143(4) 0.134(10) Uiso 0.5 1 d G . P A 2
H14B H 0.3196 0.4255 0.3432 0.161 Uiso 0.5 1 calc R U P A 2
C15B C 0.3728(5) 0.4038(4) 0.3007(4) 0.110(8) Uiso 0.5 1 d G . P A 2
H15B H 0.3839 0.3799 0.3204 0.132 Uiso 0.5 1 calc R U P A 2
C16B C 0.3948(4) 0.4122(4) 0.2576(4) 0.057(4) Uiso 0.5 1 d DG . P A 2
C17B C 0.3783(4) 0.4478(4) 0.2281(3) 0.057(6) Uiso 0.5 1 d DG . P A 2
C18B C 0.4353(5) 0.3875(6) 0.2434(6) 0.064(5) Uiso 0.5 1 d D U P A 2
H18B H 0.4493 0.3656 0.2635 0.077 Uiso 0.5 1 calc R U P A 2
C19B C 0.4539(6) 0.3959(6) 0.1997(5) 0.052(5) Uiso 0.5 1 d D U P A 2
H19B H 0.4774 0.3765 0.1874 0.062 Uiso 0.5 1 calc R U P A 2
C20 C 0.4369(4) 0.4341(4) 0.1740(3) 0.095(4) Uani 1 1 d D . . . .
H20 H 0.4440 0.4330 0.1419 0.114 Uiso 1 1 calc R U . A 1
N2 N 0.3993(2) 0.4581(2) 0.1878(2) 0.0634(19) Uani 1 1 d D . . . .
O7 O 0.30305(19) 0.6013(2) 0.28739(18) 0.0587(15) Uani 1 1 d . . . . .
C21 C 0.2673(3) 0.6180(4) 0.3126(3) 0.066(2) Uani 1 1 d . . . . .
C22 C 0.2269(3) 0.5922(4) 0.3230(3) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.2248 0.5612 0.3122 0.093 Uiso 1 1 calc R U . . .
C23 C 0.1895(4) 0.6106(4) 0.3488(4) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.1635 0.5917 0.3559 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1907(4) 0.6554(4) 0.3635(3) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.1654 0.6674 0.3807 0.097 Uiso 1 1 calc R U . . .
C25 C 0.2294(4) 0.6850(4) 0.3534(3) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.2678(3) 0.6667(3) 0.3278(3) 0.061(2) Uani 1 1 d . . . . .
C27 C 0.2326(4) 0.7326(4) 0.3666(4) 0.090(3) Uani 1 1 d . . . . .
H27 H 0.2084 0.7465 0.3838 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2709(5) 0.7583(4) 0.3544(4) 0.102(4) Uani 1 1 d . . . . .
H28 H 0.2729 0.7900 0.3626 0.123 Uiso 1 1 calc R U . . .
C29 C 0.3075(4) 0.7368(4) 0.3294(4) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.3336 0.7551 0.3213 0.103 Uiso 1 1 calc R U . . .
N3 N 0.3071(3) 0.6921(3) 0.3167(2) 0.0623(19) Uani 1 1 d . . . . .
O8 O 0.4216(2) 0.6996(2) 0.27411(18) 0.0607(15) Uani 1 1 d . . . . .
C30 C 0.4581(3) 0.6850(3) 0.3002(3) 0.058(2) Uani 1 1 d . . . . .
C31 C 0.5021(3) 0.7052(4) 0.2976(3) 0.073(3) Uani 1 1 d . . . . .
H31 H 0.5077 0.7294 0.2760 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5385(4) 0.6897(5) 0.3270(4) 0.106(4) Uani 1 1 d . . . . .
H32 H 0.5674 0.7053 0.3265 0.127 Uiso 1 1 calc R U . . .
C33 C 0.5324(5) 0.6522(5) 0.3565(4) 0.106(4) Uani 1 1 d . . . . .
H33 H 0.5577 0.6414 0.3745 0.128 Uiso 1 1 calc R U . . .
C34 C 0.4880(4) 0.6295(5) 0.3598(4) 0.090(3) Uani 1 1 d . . . . .
C35 C 0.4506(3) 0.6460(3) 0.3308(3) 0.066(3) Uani 1 1 d . . . . .
C36 C 0.4775(5) 0.5928(6) 0.3900(5) 0.123(5) Uani 1 1 d . . . . .
H36 H 0.5001 0.5821 0.4114 0.148 Uiso 1 1 calc R U . . .
C37 C 0.4342(6) 0.5724(5) 0.3883(4) 0.117(5) Uani 1 1 d . . . . .
H37 H 0.4277 0.5470 0.4082 0.140 Uiso 1 1 calc R U . . .
C38 C 0.3997(4) 0.5881(4) 0.3582(4) 0.091(3) Uani 1 1 d . . . . .
H38 H 0.3707 0.5728 0.3574 0.109 Uiso 1 1 calc R U . . .
N4 N 0.4074(3) 0.6251(3) 0.3301(3) 0.069(2) Uani 1 1 d . . . . .
O9A O 0.5055(10) 0.4456(11) 0.3578(10) 0.206(11) Uiso 0.5 1 d D U P B 1
C39A C 0.4873(12) 0.4810(12) 0.3387(12) 0.208(15) Uiso 0.5 1 d D U P B 1
H39A H 0.4657 0.5016 0.3524 0.249 Uiso 0.5 1 calc R U P B 1
N5A N 0.5063(10) 0.4840(11) 0.2904(12) 0.175(11) Uiso 0.5 1 d D U P B 1
C40A C 0.4850(13) 0.5259(12) 0.2647(13) 0.146(13) Uiso 0.5 1 d D U P B 1
H40A H 0.4627 0.5414 0.2850 0.220 Uiso 0.5 1 calc R U P B 1
H40B H 0.5096 0.5476 0.2562 0.220 Uiso 0.5 1 calc R U P B 1
H40C H 0.4692 0.5151 0.2367 0.220 Uiso 0.5 1 calc R U P B 1
C41A C 0.5417(11) 0.4497(11) 0.2743(11) 0.156(12) Uiso 0.5 1 d D U P B 1
H41A H 0.5503 0.4565 0.2422 0.235 Uiso 0.5 1 calc R U P B 1
H41B H 0.5692 0.4517 0.2941 0.235 Uiso 0.5 1 calc R U P B 1
H41C H 0.5287 0.4184 0.2761 0.235 Uiso 0.5 1 calc R U P B 1
O10A O 0.4478(5) 0.4478(5) 0.4478(5) 0.087(7) Uani 0.5 3 d S T P C 1
O9B O 0.4651(15) 0.4456(13) 0.3568(13) 0.282(17) Uiso 0.5 1 d D U P D 2
C39B C 0.4440(15) 0.4733(14) 0.3284(14) 0.251(19) Uiso 0.5 1 d D U P D 2
H39B H 0.4121 0.4808 0.3253 0.302 Uiso 0.5 1 calc R U P D 2
N5B N 0.4863(14) 0.4902(12) 0.3018(12) 0.191(12) Uiso 0.5 1 d D U P D 2
C40B C 0.4638(17) 0.5244(16) 0.2673(16) 0.23(2) Uiso 0.5 1 d D U P D 2
H40D H 0.4302 0.5251 0.2724 0.339 Uiso 0.5 1 calc R U P D 2
H40E H 0.4766 0.5554 0.2722 0.339 Uiso 0.5 1 calc R U P D 2
H40F H 0.4702 0.5144 0.2356 0.339 Uiso 0.5 1 calc R U P D 2
C41B C 0.5384(14) 0.4818(18) 0.3022(18) 0.27(2) Uiso 0.5 1 d D U P D 2
H41D H 0.5530 0.5007 0.2781 0.405 Uiso 0.5 1 calc R U P D 2
H41E H 0.5510 0.4904 0.3325 0.405 Uiso 0.5 1 calc R U P D 2
H41F H 0.5446 0.4490 0.2962 0.405 Uiso 0.5 1 calc R U P D 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
Mn1 O5 2.131(5) 10_655 ?
Mn1 O5 2.131(5) 7_564 ?
Mn1 O5 2.131(5) . ?
Mn1 O3 2.246(5) 7_564 ?
Mn1 O3 2.246(5) 10_655 ?
Mn1 O3 2.246(5) . ?
Mn1 Mn2 3.1990(12) 10_655 ?
Mn1 Mn2 3.1990(12) 7_564 ?
Mn1 Mn2 3.1990(12) . ?
Mn2 O2 2.130(5) . ?
Mn2 O5 2.146(5) . ?
Mn2 O6 2.160(5) . ?
Mn2 O3 2.168(5) 10_655 ?
Mn2 N1 2.190(7) . ?
Mn2 N2 2.197(7) . ?
Mn2 Mn3 3.2309(16) . ?
Mn3 O8 2.104(5) 7_564 ?
Mn3 O6 2.125(5) . ?
Mn3 O7 2.144(5) . ?
Mn3 O1 2.214(5) . ?
Mn3 O4 2.217(5) 10_655 ?
Mn3 O2 2.269(5) . ?
Mn3 Mn4 3.2172(16) . ?
Mn4 O1 2.144(5) 10_655 ?
Mn4 O4 2.175(5) 10_655 ?
Mn4 N4 2.182(8) . ?
Mn4 O7 2.192(5) . ?
Mn4 O8 2.194(6) . ?
Mn4 N3 2.201(7) . ?
C1 O1 1.295(5) . ?
C1 O1 1.295(5) 10_655 ?
C1 O1 1.295(5) 7_564 ?
O1 Mn4 2.144(5) 7_564 ?
C2 O2 1.277(8) . ?
C2 O4 1.279(8) . ?
C2 O3 1.294(9) . ?
O3 Mn2 2.168(5) 7_564 ?
O4 Mn4 2.175(5) 7_564 ?
O4 Mn3 2.217(5) 7_564 ?
O5 C3 1.331(8) . ?
C3 C4 1.377(10) . ?
C3 C8 1.425(11) . ?
C4 C5 1.389(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(11) . ?
C7 C9 1.406(14) . ?
C8 N1 1.363(10) . ?
C9 C10 1.328(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(14) . ?
C10 H10 0.9300 . ?
C11 N1 1.343(11) . ?
C11 H11 0.9300 . ?
O6 C12B 1.320(9) . ?
O6 C12A 1.363(9) . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A C18A 1.396(15) . ?
C17A N2 1.371(10) . ?
C18A C19A 1.383(15) . ?
C18A H18A 0.9300 . ?
C19A C20 1.385(15) . ?
C19A H19A 0.9300 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B C18B 1.400(12) . ?
C17B N2 1.318(10) . ?
C18B C19B 1.364(13) . ?
C18B H18B 0.9300 . ?
C19B C20 1.390(12) . ?
C19B H19B 0.9300 . ?
C20 N2 1.320(9) . ?
C20 H20 0.9300 . ?
O7 C21 1.324(10) . ?
C21 C22 1.389(12) . ?
C21 C26 1.443(13) . ?
C22 C23 1.388(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.334(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(13) . ?
C24 H24 0.9300 . ?
C25 C27 1.402(13) . ?
C25 C26 1.404(12) . ?
C26 N3 1.363(11) . ?
C27 C28 1.349(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(14) . ?
C28 H28 0.9300 . ?
C29 N3 1.315(11) . ?
C29 H29 0.9300 . ?
O8 C30 1.337(10) . ?
O8 Mn3 2.104(5) 10_655 ?
C30 C31 1.372(12) . ?
C30 C35 1.418(12) . ?
C31 C32 1.394(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.415(16) . ?
C33 H33 0.9300 . ?
C34 C36 1.374(16) . ?
C34 C35 1.420(13) . ?
C35 N4 1.359(11) . ?
C36 C37 1.357(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(15) . ?
C37 H37 0.9300 . ?
C38 N4 1.331(12) . ?
C38 H38 0.9300 . ?
O9A C39A 1.249(19) . ?
C39A N5A 1.470(19) . ?
C39A H39A 0.9300 . ?
N5A C41A 1.467(19) . ?
N5A C40A 1.517(18) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
O9B C39B 1.273(19) . ?
C39B N5B 1.492(19) . ?
C39B H39B 0.9300 . ?
N5B C41B 1.49(2) . ?
N5B C40B 1.516(19) . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?

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
O5 Mn1 O5 106.06(16) 10_655 7_564 ?
O5 Mn1 O5 106.06(16) 10_655 . ?
O5 Mn1 O5 106.06(16) 7_564 . ?
O5 Mn1 O3 78.74(19) 10_655 7_564 ?
O5 Mn1 O3 84.85(19) 7_564 7_564 ?
O5 Mn1 O3 165.8(2) . 7_564 ?
O5 Mn1 O3 84.85(19) 10_655 10_655 ?
O5 Mn1 O3 165.8(2) 7_564 10_655 ?
O5 Mn1 O3 78.75(19) . 10_655 ?
O3 Mn1 O3 88.58(19) 7_564 10_655 ?
O5 Mn1 O3 165.8(2) 10_655 . ?
O5 Mn1 O3 78.74(19) 7_564 . ?
O5 Mn1 O3 84.86(19) . . ?
O3 Mn1 O3 88.58(19) 7_564 . ?
O3 Mn1 O3 88.59(19) 10_655 . ?
O5 Mn1 Mn2 41.76(14) 10_655 10_655 ?
O5 Mn1 Mn2 112.87(14) 7_564 10_655 ?
O5 Mn1 Mn2 134.71(13) . 10_655 ?
O3 Mn1 Mn2 42.61(13) 7_564 10_655 ?
O3 Mn1 Mn2 69.20(14) 10_655 10_655 ?
O3 Mn1 Mn2 124.09(14) . 10_655 ?
O5 Mn1 Mn2 134.71(13) 10_655 7_564 ?
O5 Mn1 Mn2 41.76(14) 7_564 7_564 ?
O5 Mn1 Mn2 112.87(14) . 7_564 ?
O3 Mn1 Mn2 69.20(14) 7_564 7_564 ?
O3 Mn1 Mn2 124.09(14) 10_655 7_564 ?
O3 Mn1 Mn2 42.61(13) . 7_564 ?
Mn2 Mn1 Mn2 111.46(3) 10_655 7_564 ?
O5 Mn1 Mn2 112.87(14) 10_655 . ?
O5 Mn1 Mn2 134.71(13) 7_564 . ?
O5 Mn1 Mn2 41.76(14) . . ?
O3 Mn1 Mn2 124.09(14) 7_564 . ?
O3 Mn1 Mn2 42.61(14) 10_655 . ?
O3 Mn1 Mn2 69.21(14) . . ?
Mn2 Mn1 Mn2 111.46(3) 10_655 . ?
Mn2 Mn1 Mn2 111.46(3) 7_564 . ?
O2 Mn2 O5 107.23(19) . . ?
O2 Mn2 O6 79.2(2) . . ?
O5 Mn2 O6 173.1(2) . . ?
O2 Mn2 O3 82.9(2) . 10_655 ?
O5 Mn2 O3 80.18(19) . 10_655 ?
O6 Mn2 O3 103.24(19) . 10_655 ?
O2 Mn2 N1 95.0(2) . . ?
O5 Mn2 N1 76.4(2) . . ?
O6 Mn2 N1 101.1(2) . . ?
O3 Mn2 N1 154.7(2) 10_655 . ?
O2 Mn2 N2 154.7(2) . . ?
O5 Mn2 N2 97.8(2) . . ?
O6 Mn2 N2 75.9(2) . . ?
O3 Mn2 N2 98.3(2) 10_655 . ?
N1 Mn2 N2 94.3(3) . . ?
O2 Mn2 Mn1 80.99(14) . . ?
O5 Mn2 Mn1 41.41(13) . . ?
O6 Mn2 Mn1 144.15(15) . . ?
O3 Mn2 Mn1 44.53(13) 10_655 . ?
N1 Mn2 Mn1 110.2(2) . . ?
N2 Mn2 Mn1 117.52(17) . . ?
O2 Mn2 Mn3 44.45(14) . . ?
O5 Mn2 Mn3 146.12(13) . . ?
O6 Mn2 Mn3 40.67(14) . . ?
O3 Mn2 Mn3 78.14(14) 10_655 . ?
N1 Mn2 Mn3 117.6(2) . . ?
N2 Mn2 Mn3 110.80(17) . . ?
Mn1 Mn2 Mn3 106.71(5) . . ?
O8 Mn3 O6 107.5(2) 7_564 . ?
O8 Mn3 O7 105.0(2) 7_564 . ?
O6 Mn3 O7 107.7(2) . . ?
O8 Mn3 O1 76.6(2) 7_564 . ?
O6 Mn3 O1 163.1(2) . . ?
O7 Mn3 O1 86.5(2) . . ?
O8 Mn3 O4 163.4(2) 7_564 10_655 ?
O6 Mn3 O4 87.1(2) . 10_655 ?
O7 Mn3 O4 77.1(2) . 10_655 ?
O1 Mn3 O4 87.19(19) . 10_655 ?
O8 Mn3 O2 85.7(2) 7_564 . ?
O6 Mn3 O2 76.9(2) . . ?
O7 Mn3 O2 166.0(2) . . ?
O1 Mn3 O2 87.23(19) . . ?
O4 Mn3 O2 90.04(19) 10_655 . ?
O8 Mn3 Mn4 129.77(16) 7_564 . ?
O6 Mn3 Mn4 117.90(16) . . ?
O7 Mn3 Mn4 42.68(14) . . ?
O1 Mn3 Mn4 66.40(14) . . ?
O4 Mn3 Mn4 42.39(13) 10_655 . ?
O2 Mn3 Mn4 123.32(14) . . ?
O8 Mn3 Mn2 113.76(16) 7_564 . ?
O6 Mn3 Mn2 41.46(15) . . ?
O7 Mn3 Mn2 135.91(16) . . ?
O1 Mn3 Mn2 121.68(14) . . ?
O4 Mn3 Mn2 71.85(13) 10_655 . ?
O2 Mn3 Mn2 41.08(13) . . ?
Mn4 Mn3 Mn2 114.22(4) . . ?
O1 Mn4 O4 84.27(19) 10_655 10_655 ?
O1 Mn4 N4 150.6(3) 10_655 . ?
O4 Mn4 N4 97.4(2) 10_655 . ?
O1 Mn4 O7 112.50(19) 10_655 . ?
O4 Mn4 O7 77.0(2) 10_655 . ?
N4 Mn4 O7 96.3(3) . . ?
O1 Mn4 O8 76.2(2) 10_655 . ?
O4 Mn4 O8 105.52(19) 10_655 . ?
N4 Mn4 O8 75.1(3) . . ?
O7 Mn4 O8 171.3(2) . . ?
O1 Mn4 N3 89.7(2) 10_655 . ?
O4 Mn4 N3 147.5(2) 10_655 . ?
N4 Mn4 N3 103.1(3) . . ?
O7 Mn4 N3 75.9(2) . . ?
O8 Mn4 N3 104.0(3) . . ?
O1 Mn4 Mn3 82.82(14) 10_655 . ?
O4 Mn4 Mn3 43.43(14) 10_655 . ?
N4 Mn4 Mn3 118.3(2) . . ?
O7 Mn4 Mn3 41.54(14) . . ?
O8 Mn4 Mn3 144.57(14) . . ?
N3 Mn4 Mn3 104.2(2) . . ?
O1 C1 O1 119.991(14) . 10_655 ?
O1 C1 O1 119.996(14) . 7_564 ?
O1 C1 O1 119.994(14) 10_655 7_564 ?
C1 O1 Mn4 119.5(3) . 7_564 ?
C1 O1 Mn3 132.4(5) . . ?
Mn4 O1 Mn3 96.8(2) 7_564 . ?
O2 C2 O4 120.0(7) . . ?
O2 C2 O3 120.4(7) . . ?
O4 C2 O3 119.5(7) . . ?
C2 O2 Mn2 124.0(5) . . ?
C2 O2 Mn3 130.2(5) . . ?
Mn2 O2 Mn3 94.5(2) . . ?
C2 O3 Mn2 127.4(5) . 7_564 ?
C2 O3 Mn1 128.8(5) . . ?
Mn2 O3 Mn1 92.86(19) 7_564 . ?
C2 O4 Mn4 124.4(5) . 7_564 ?
C2 O4 Mn3 128.4(5) . 7_564 ?
Mn4 O4 Mn3 94.2(2) 7_564 7_564 ?
C3 O5 Mn1 129.1(4) . . ?
C3 O5 Mn2 114.8(5) . . ?
Mn1 O5 Mn2 96.8(2) . . ?
O5 C3 C4 123.7(7) . . ?
O5 C3 C8 118.5(7) . . ?
C4 C3 C8 117.7(8) . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 122.4(9) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C9 117.5(9) . . ?
C8 C7 C6 118.1(9) . . ?
C9 C7 C6 124.3(9) . . ?
N1 C8 C7 121.4(8) . . ?
N1 C8 C3 117.1(8) . . ?
C7 C8 C3 121.5(8) . . ?
C10 C9 C7 120.1(10) . . ?
C10 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
C9 C10 C11 120.6(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N1 C11 C10 121.7(11) . . ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 N1 C8 118.6(9) . . ?
C11 N1 Mn2 128.4(7) . . ?
C8 N1 Mn2 112.9(6) . . ?
C12B O6 Mn3 138.3(7) . . ?
C12A O6 Mn3 122.9(6) . . ?
C12B O6 Mn2 112.8(6) . . ?
C12A O6 Mn2 112.9(6) . . ?
Mn3 O6 Mn2 97.9(2) . . ?
O6 C12A C13A 123.0(9) . . ?
O6 C12A C17A 116.7(9) . . ?
C13A C12A C17A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C18A 123.6(17) . . ?
C17A C16A C18A 115.9(17) . . ?
N2 C17A C16A 120.7(10) . . ?
N2 C17A C12A 119.2(10) . . ?
C16A C17A C12A 120.0 . . ?
C19A C18A C16A 124(3) . . ?
C19A C18A H18A 118.2 . . ?
C16A C18A H18A 118.2 . . ?
C18A C19A C20 116(3) . . ?
C18A C19A H19A 122.1 . . ?
C20 C19A H19A 122.1 . . ?
O6 C12B C13B 119.7(9) . . ?
O6 C12B C17B 120.2(9) . . ?
C13B C12B C17B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B C18B 117.7(11) . . ?
C15B C16B C18B 122.2(11) . . ?
N2 C17B C16B 121.8(9) . . ?
N2 C17B C12B 118.1(9) . . ?
C16B C17B C12B 120.0 . . ?
C19B C18B C16B 119.3(15) . . ?
C19B C18B H18B 120.4 . . ?
C16B C18B H18B 120.4 . . ?
C18B C19B C20 118.4(14) . . ?
C18B C19B H19B 120.8 . . ?
C20 C19B H19B 120.8 . . ?
N2 C20 C19A 122.5(15) . . ?
N2 C20 C19B 121.6(10) . . ?
N2 C20 H20 118.7 . . ?
C19A C20 H20 118.7 . . ?
C17B N2 C20 120.5(9) . . ?
C20 N2 C17A 121.0(9) . . ?
C17B N2 Mn2 112.5(7) . . ?
C20 N2 Mn2 126.7(6) . . ?
C17A N2 Mn2 111.2(7) . . ?
C21 O7 Mn3 125.1(5) . . ?
C21 O7 Mn4 114.1(6) . . ?
Mn3 O7 Mn4 95.8(2) . . ?
O7 C21 C22 123.7(9) . . ?
O7 C21 C26 119.6(8) . . ?
C22 C21 C26 116.5(9) . . ?
C23 C22 C21 122.8(10) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C24 C23 C22 120.1(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.4(10) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C27 C25 C26 116.1(10) . . ?
C27 C25 C24 124.6(10) . . ?
C26 C25 C24 119.2(9) . . ?
N3 C26 C25 123.8(9) . . ?
N3 C26 C21 116.2(8) . . ?
C25 C26 C21 119.9(9) . . ?
C28 C27 C25 120.2(10) . . ?
C28 C27 H27 119.9 . . ?
C25 C27 H27 119.9 . . ?
C27 C28 C29 119.5(10) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N3 C29 C28 123.4(11) . . ?
N3 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 N3 C26 116.9(8) . . ?
C29 N3 Mn4 128.9(7) . . ?
C26 N3 Mn4 114.1(5) . . ?
C30 O8 Mn3 127.2(5) . 10_655 ?
C30 O8 Mn4 114.5(5) . . ?
Mn3 O8 Mn4 98.6(2) 10_655 . ?
O8 C30 C31 122.9(9) . . ?
O8 C30 C35 117.5(8) . . ?
C31 C30 C35 119.6(9) . . ?
C30 C31 C32 120.4(11) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 121.2(12) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.6(12) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C36 C34 C33 125.2(12) . . ?
C36 C34 C35 116.6(12) . . ?
C33 C34 C35 118.2(11) . . ?
N4 C35 C30 117.8(9) . . ?
N4 C35 C34 122.4(10) . . ?
C30 C35 C34 119.8(10) . . ?
C37 C36 C34 119.7(13) . . ?
C37 C36 H36 120.2 . . ?
C34 C36 H36 120.2 . . ?
C36 C37 C38 121.7(13) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
N4 C38 C37 120.8(12) . . ?
N4 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 N4 C35 118.7(9) . . ?
C38 N4 Mn4 126.9(7) . . ?
C35 N4 Mn4 114.1(6) . . ?
O9A C39A N5A 107(3) . . ?
O9A C39A H39A 126.4 . . ?
N5A C39A H39A 126.4 . . ?
C41A N5A C39A 120(3) . . ?
C41A N5A C40A 130(3) . . ?
C39A N5A C40A 110(3) . . ?
N5A C40A H40A 109.5 . . ?
N5A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
N5A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N5A C41A H41A 109.5 . . ?
N5A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
N5A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O9B C39B N5B 98(4) . . ?
O9B C39B H39B 131.0 . . ?
N5B C39B H39B 131.0 . . ?
C41B N5B C39B 138(4) . . ?
C41B N5B C40B 121(4) . . ?
C39B N5B C40B 101(3) . . ?
N5B C40B H40D 109.5 . . ?
N5B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
N5B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N5B C41B H41D 109.5 . . ?
N5B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
N5B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 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
O1 C1 O1 Mn4 178.6(7) 10_655 . . 7_564 ?
O1 C1 O1 Mn4 0.2(14) 7_564 . . 7_564 ?
O1 C1 O1 Mn3 -46.9(15) 10_655 . . . ?
O1 C1 O1 Mn3 134.7(7) 7_564 . . . ?
O4 C2 O2 Mn2 178.9(5) . . . . ?
O3 C2 O2 Mn2 0.6(10) . . . . ?
O4 C2 O2 Mn3 -47.1(10) . . . . ?
O3 C2 O2 Mn3 134.6(6) . . . . ?
O2 C2 O3 Mn2 -176.4(5) . . . 7_564 ?
O4 C2 O3 Mn2 5.3(10) . . . 7_564 ?
O2 C2 O3 Mn1 -42.4(10) . . . . ?
O4 C2 O3 Mn1 139.3(6) . . . . ?
O2 C2 O4 Mn4 8.0(10) . . . 7_564 ?
O3 C2 O4 Mn4 -173.7(5) . . . 7_564 ?
O2 C2 O4 Mn3 138.9(6) . . . 7_564 ?
O3 C2 O4 Mn3 -42.8(10) . . . 7_564 ?
Mn1 O5 C3 C4 49.1(10) . . . . ?
Mn2 O5 C3 C4 172.0(6) . . . . ?
Mn1 O5 C3 C8 -129.0(6) . . . . ?
Mn2 O5 C3 C8 -6.1(8) . . . . ?
O5 C3 C4 C5 176.7(8) . . . . ?
C8 C3 C4 C5 -5.1(12) . . . . ?
C3 C4 C5 C6 2.5(14) . . . . ?
C4 C5 C6 C7 0.1(16) . . . . ?
C5 C6 C7 C8 0.1(15) . . . . ?
C5 C6 C7 C9 177.0(11) . . . . ?
C9 C7 C8 N1 0.8(14) . . . . ?
C6 C7 C8 N1 177.9(9) . . . . ?
C9 C7 C8 C3 180.0(9) . . . . ?
C6 C7 C8 C3 -2.9(14) . . . . ?
O5 C3 C8 N1 2.9(11) . . . . ?
C4 C3 C8 N1 -175.4(8) . . . . ?
O5 C3 C8 C7 -176.3(7) . . . . ?
C4 C3 C8 C7 5.4(12) . . . . ?
C8 C7 C9 C10 0.0(18) . . . . ?
C6 C7 C9 C10 -176.9(13) . . . . ?
C7 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 N1 0(2) . . . . ?
C10 C11 N1 C8 0.6(16) . . . . ?
C10 C11 N1 Mn2 178.1(9) . . . . ?
C7 C8 N1 C11 -1.1(13) . . . . ?
C3 C8 N1 C11 179.7(8) . . . . ?
C7 C8 N1 Mn2 -179.0(7) . . . . ?
C3 C8 N1 Mn2 1.8(9) . . . . ?
Mn3 O6 C12A C13A 48.9(11) . . . . ?
Mn2 O6 C12A C13A 165.7(6) . . . . ?
Mn3 O6 C12A C17A -137.5(6) . . . . ?
Mn2 O6 C12A C17A -20.7(9) . . . . ?
O6 C12A C13A C14A 173.4(11) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C18A 171(2) . . . . ?
C15A C16A C17A N2 176.7(12) . . . . ?
C18A C16A C17A N2 4.7(16) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C18A C16A C17A C12A -172.0(18) . . . . ?
O6 C12A C17A N2 9.4(12) . . . . ?
C13A C12A C17A N2 -176.8(12) . . . . ?
O6 C12A C17A C16A -173.8(10) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C15A C16A C18A C19A -175(2) . . . . ?
C17A C16A C18A C19A -4(4) . . . . ?
C16A C18A C19A C20 -1(5) . . . . ?
Mn3 O6 C12B C13B 48.9(13) . . . . ?
Mn2 O6 C12B C13B -177.2(6) . . . . ?
Mn3 O6 C12B C17B -135.1(8) . . . . ?
Mn2 O6 C12B C17B -1.2(10) . . . . ?
O6 C12B C13B C14B 175.9(11) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C14B C15B C16B C18B 176.3(15) . . . . ?
C15B C16B C17B N2 177.2(12) . . . . ?
C18B C16B C17B N2 0.7(13) . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C18B C16B C17B C12B -176.5(14) . . . . ?
O6 C12B C17B N2 6.8(12) . . . . ?
C13B C12B C17B N2 -177.3(12) . . . . ?
O6 C12B C17B C16B -175.9(11) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C17B C16B C18B C19B -7(2) . . . . ?
C15B C16B C18B C19B 177.1(14) . . . . ?
C16B C18B C19B C20 11(3) . . . . ?
C18A C19A C20 N2 5(4) . . . . ?
C18B C19B C20 N2 -9(2) . . . . ?
C16B C17B N2 C20 0.8(13) . . . . ?
C12B C17B N2 C20 178.0(9) . . . . ?
C16B C17B N2 Mn2 174.4(6) . . . . ?
C12B C17B N2 Mn2 -8.4(11) . . . . ?
C19B C20 N2 C17B 3.6(18) . . . . ?
C19A C20 N2 C17A -4(2) . . . . ?
C19A C20 N2 Mn2 163.3(16) . . . . ?
C19B C20 N2 Mn2 -169.0(11) . . . . ?
C16A C17A N2 C20 -1.1(13) . . . . ?
C12A C17A N2 C20 175.7(9) . . . . ?
C16A C17A N2 Mn2 -170.2(6) . . . . ?
C12A C17A N2 Mn2 6.5(11) . . . . ?
Mn3 O7 C21 C22 61.3(11) . . . . ?
Mn4 O7 C21 C22 178.0(7) . . . . ?
Mn3 O7 C21 C26 -114.1(8) . . . . ?
Mn4 O7 C21 C26 2.6(10) . . . . ?
O7 C21 C22 C23 -178.9(9) . . . . ?
C26 C21 C22 C23 -3.3(14) . . . . ?
C21 C22 C23 C24 2.2(17) . . . . ?
C22 C23 C24 C25 0.0(17) . . . . ?
C23 C24 C25 C27 178.4(11) . . . . ?
C23 C24 C25 C26 -0.7(16) . . . . ?
C27 C25 C26 N3 1.6(14) . . . . ?
C24 C25 C26 N3 -179.2(9) . . . . ?
C27 C25 C26 C21 -179.7(9) . . . . ?
C24 C25 C26 C21 -0.5(14) . . . . ?
O7 C21 C26 N3 -3.0(12) . . . . ?
C22 C21 C26 N3 -178.8(8) . . . . ?
O7 C21 C26 C25 178.2(8) . . . . ?
C22 C21 C26 C25 2.4(13) . . . . ?
C26 C25 C27 C28 0.5(16) . . . . ?
C24 C25 C27 C28 -178.7(11) . . . . ?
C25 C27 C28 C29 -1.3(18) . . . . ?
C27 C28 C29 N3 0.0(18) . . . . ?
C28 C29 N3 C26 2.0(15) . . . . ?
C28 C29 N3 Mn4 178.0(8) . . . . ?
C25 C26 N3 C29 -2.8(13) . . . . ?
C21 C26 N3 C29 178.5(8) . . . . ?
C25 C26 N3 Mn4 -179.4(7) . . . . ?
C21 C26 N3 Mn4 1.8(10) . . . . ?
Mn3 O8 C30 C31 45.2(11) 10_655 . . . ?
Mn4 O8 C30 C31 168.8(7) . . . . ?
Mn3 O8 C30 C35 -132.9(6) 10_655 . . . ?
Mn4 O8 C30 C35 -9.4(9) . . . . ?
O8 C30 C31 C32 177.5(9) . . . . ?
C35 C30 C31 C32 -4.4(14) . . . . ?
C30 C31 C32 C33 4.8(17) . . . . ?
C31 C32 C33 C34 -3.4(19) . . . . ?
C32 C33 C34 C36 -176.8(13) . . . . ?
C32 C33 C34 C35 1.8(18) . . . . ?
O8 C30 C35 N4 2.4(11) . . . . ?
C31 C30 C35 N4 -175.8(8) . . . . ?
O8 C30 C35 C34 -179.0(8) . . . . ?
C31 C30 C35 C34 2.8(13) . . . . ?
C36 C34 C35 N4 -4.2(16) . . . . ?
C33 C34 C35 N4 177.1(10) . . . . ?
C36 C34 C35 C30 177.3(10) . . . . ?
C33 C34 C35 C30 -1.4(15) . . . . ?
C33 C34 C36 C37 -176.8(14) . . . . ?
C35 C34 C36 C37 5(2) . . . . ?
C34 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 N4 -2(2) . . . . ?
C37 C38 N4 C35 2.1(15) . . . . ?
C37 C38 N4 Mn4 174.7(8) . . . . ?
C30 C35 N4 C38 179.4(8) . . . . ?
C34 C35 N4 C38 0.9(14) . . . . ?
C30 C35 N4 Mn4 5.9(10) . . . . ?
C34 C35 N4 Mn4 -172.7(8) . . . . ?
O9A C39A N5A C41A -2(2) . . . . ?
O9A C39A N5A C40A 179(2) . . . . ?
O9B C39B N5B C41B 0(3) . . . . ?
O9B C39B N5B C40B -179.2(18) . . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.095

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

data_Co4
_database_code_depnum_ccdc_archive 'CCDC 1025061'
_audit_update_record             
;
2014-12-19 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H36 Cl2 Co4 N6 O6'
_chemical_formula_sum            'C54 H36 Cl2 Co4 N6 O6'
_chemical_formula_weight         1171.51

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.0742(4)
_cell_length_b                   13.6865(5)
_cell_length_c                   17.0032(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.997(3)
_cell_angle_gamma                90
_cell_volume                     2477.33(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4295
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.66

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_process_details   Psi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31165
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4992
_reflns_number_gt                3194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
During initial refinement, large peaks were found ca. 1 Ang from
the Co atoms, which were large enough to refine as O atoms with
realistic temperature factors, but which were both chemically
and structurally unrealistic. It was noted that when these "ghost
peaks" and the Co atoms were taken together they formed regular
hexagons or equilateral triangles perpendicular to the Cl...Cl
axis, and that this axis was coincident to the sixfold or
threefold axes of these hexagons and triangles. Furthermore, the
eight ghost peaks could be arranged into two sets of four, each of
which had peak-peak distances very similar to the Co-Co distances.
Given also the almost exact trigonal symmetry of the external
shape of the molecule, the presence of threefold whole-molecule
disorder was clear.
Assignment of the Co atoms and "ghost peaks" all as
partial-occupancy Co atoms, with the total occupancy of each set
of three Co restrained to unity and a common temperature factor
assigned to each set of three Co atoms, showed relative occupancies
of ca. 64:19:17. The temperature factors of the Co atoms were then
restrained to be similar, rather than constrained to be equal.
Refinement of the organic ligands using isotropic atoms of occupancy
0.64, with the quinoline ring systems each constrained to two fused
regular hexagons (AFIX 116) allowed most of the atoms of the minor
components of the ligands to be located. Refinement of these, again
using AFIX 116, with similarity restraints to all C-O distances and
the oxygens restrained to lie in the plane of their respective
quinoline rings, was relatively straightforward.
The C, N and O atoms of the major ligand components could then be
refined ansiotropically, with similarity restraints (SIMU) applied
to the thermal parameters of partial atoms closer than 0.4 Ang to
each other.
In the final refinement, the relative occupancies were fixed to
values adding up to exactly unity, and the strucutre refined to
convergence.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+1.1308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4992
_refine_ls_number_parameters     409
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.36815(8) 0.33863(6) 0.54339(6) 0.0445(2) Uani 0.648 1 d . U P A 1
Co2A Co 0.63025(6) 0.45146(5) 0.54804(5) 0.0437(2) Uani 0.648 1 d . U P A 1
Co1B Co 0.4194(3) 0.30507(19) 0.5125(2) 0.0459(6) Uani 0.184 1 d . U P A 2
Co2B Co 0.5499(3) 0.50529(18) 0.59751(16) 0.0460(6) Uani 0.184 1 d . U P A 2
Co1C Co 0.3371(3) 0.3351(2) 0.4805(2) 0.0497(7) Uani 0.168 1 d . U P A 3
Co2C Co 0.4200(3) 0.5529(2) 0.55158(19) 0.0467(7) Uani 0.168 1 d . U P A 3
Cl1 Cl 0.27372(9) 0.18512(7) 0.52671(7) 0.0721(3) Uani 1 1 d . . . . .
O1A O 0.5445(3) 0.3164(2) 0.5393(2) 0.0485(9) Uani 0.648 1 d D U P A 1
C1A C 0.6178(3) 0.2402(3) 0.5291(3) 0.0440(14) Uani 0.648 1 d DG U P A 1
C2A C 0.5886(4) 0.1419(3) 0.5328(4) 0.0534(19) Uani 0.648 1 d G U P A 1
H2AA H 0.5123 0.1236 0.5414 0.064 Uiso 0.648 1 calc R U P A 1
C3A C 0.6735(5) 0.0708(2) 0.5239(5) 0.079(5) Uani 0.648 1 d G U P A 1
H3AA H 0.6539 0.0050 0.5264 0.094 Uiso 0.648 1 calc R U P A 1
C4A C 0.7875(5) 0.0980(2) 0.5111(5) 0.060(2) Uani 0.648 1 d G U P A 1
H4AA H 0.8443 0.0504 0.5052 0.072 Uiso 0.648 1 calc R U P A 1
C5A C 0.8167(4) 0.1963(3) 0.5074(4) 0.060(3) Uani 0.648 1 d G U P A 1
C6A C 0.7319(3) 0.2675(2) 0.5163(2) 0.0469(14) Uani 0.648 1 d G U P A 1
N1A N 0.7611(3) 0.3658(2) 0.5125(3) 0.0526(13) Uani 0.648 1 d G U P A 1
C9A C 0.8751(4) 0.3930(3) 0.4998(4) 0.067(2) Uani 0.648 1 d G U P A 1
H9AA H 0.8947 0.4588 0.4972 0.081 Uiso 0.648 1 calc R U P A 1
C8A C 0.9600(4) 0.3219(4) 0.4908(5) 0.090(3) Uani 0.648 1 d G U P A 1
H8AA H 1.0363 0.3402 0.4823 0.108 Uiso 0.648 1 calc R U P A 1
C7A C 0.9308(4) 0.2236(4) 0.4946(5) 0.106(5) Uani 0.648 1 d G U P A 1
H7AA H 0.9875 0.1760 0.4886 0.127 Uiso 0.648 1 calc R U P A 1
O1B O 0.5670(11) 0.4142(9) 0.5009(8) 0.044(3) Uiso 0.184 1 d D U P A 2
C1B C 0.6807(12) 0.3736(8) 0.4988(9) 0.050(5) Uiso 0.184 1 d DG . P A 2
C2B C 0.7869(15) 0.4215(9) 0.4901(10) 0.063(6) Uiso 0.184 1 d G . P A 2
H2BA H 0.7853 0.4888 0.4822 0.076 Uiso 0.184 1 calc R U P A 2
C3B C 0.8955(13) 0.3689(12) 0.4933(13) 0.098(11) Uiso 0.184 1 d G U P A 2
H3BA H 0.9666 0.4010 0.4875 0.118 Uiso 0.184 1 calc R U P A 2
C4B C 0.8979(12) 0.2684(11) 0.5052(14) 0.099(10) Uiso 0.184 1 d G . P A 2
H4BA H 0.9706 0.2332 0.5074 0.119 Uiso 0.184 1 calc R U P A 2
C5B C 0.7917(12) 0.2205(8) 0.5140(11) 0.102(11) Uiso 0.184 1 d G U P A 2
C6B C 0.6831(10) 0.2730(8) 0.5108(8) 0.072(8) Uiso 0.184 1 d G U P A 2
N1B N 0.5769(12) 0.2251(11) 0.5195(13) 0.064(6) Uiso 0.184 1 d G U P A 2
C9B C 0.5793(17) 0.1246(11) 0.5314(16) 0.127(13) Uiso 0.184 1 d G U P A 2
H9BA H 0.5082 0.0925 0.5372 0.153 Uiso 0.184 1 calc R U P A 2
C8B C 0.688(2) 0.0720(8) 0.5346(17) 0.041(7) Uiso 0.184 1 d G U P A 2
H8BA H 0.6895 0.0047 0.5425 0.049 Uiso 0.184 1 calc R U P A 2
C7B C 0.7941(17) 0.1199(8) 0.5259(16) 0.090(10) Uiso 0.184 1 d G U P A 2
H7BA H 0.8668 0.0847 0.5280 0.109 Uiso 0.184 1 calc R U P A 2
O1C O 0.5129(13) 0.3136(10) 0.4745(10) 0.057(4) Uiso 0.168 1 d D U P A 3
C1C C 0.6091(11) 0.2434(10) 0.4924(8) 0.042(6) Uiso 0.168 1 d DG U P A 3
C2C C 0.5855(15) 0.1457(11) 0.5045(11) 0.042(6) Uiso 0.168 1 d G U P A 3
H2CA H 0.5060 0.1262 0.5068 0.051 Uiso 0.168 1 calc R U P A 3
C3C C 0.681(2) 0.0769(9) 0.5133(15) 0.047(8) Uiso 0.168 1 d G U P A 3
H3CA H 0.6648 0.0114 0.5214 0.056 Uiso 0.168 1 calc R U P A 3
C4C C 0.7994(18) 0.1059(10) 0.5099(15) 0.112(15) Uiso 0.168 1 d G U P A 3
H4CA H 0.8630 0.0599 0.5157 0.134 Uiso 0.168 1 calc R U P A 3
C5C C 0.8230(12) 0.2037(11) 0.4977(10) 0.035(7) Uiso 0.168 1 d G U P A 3
C6C C 0.7278(11) 0.2725(9) 0.4890(6) 0.029(5) Uiso 0.168 1 d G U P A 3
N1C N 0.7514(15) 0.3702(9) 0.4768(9) 0.049(6) Uiso 0.168 1 d G U P A 3
C9C C 0.8701(17) 0.3993(13) 0.4734(12) 0.130(14) Uiso 0.168 1 d G U P A 3
H9CA H 0.8859 0.4647 0.4653 0.156 Uiso 0.168 1 calc R U P A 3
C8C C 0.9653(14) 0.3305(18) 0.4822(13) 0.120(15) Uiso 0.168 1 d G U P A 3
H8CA H 1.0447 0.3499 0.4799 0.144 Uiso 0.168 1 calc R U P A 3
C7C C 0.9417(12) 0.2327(16) 0.4943(14) 0.041(7) Uiso 0.168 1 d G U P A 3
H7CA H 1.0054 0.1867 0.5002 0.050 Uiso 0.168 1 calc R U P A 3
O2A O 0.4583(4) 0.4883(3) 0.5689(2) 0.0434(8) Uani 0.648 1 d D U P A 1
C10A C 0.4471(3) 0.5261(3) 0.64086(19) 0.0474(13) Uani 0.648 1 d DG . P A 1
C11A C 0.5023(4) 0.6133(3) 0.6743(3) 0.0656(17) Uani 0.648 1 d G . P A 1
H11A H 0.5522 0.6483 0.6483 0.079 Uiso 0.648 1 calc R U P A 1
C12A C 0.4831(5) 0.6482(3) 0.7467(3) 0.081(3) Uani 0.648 1 d G . P A 1
H12A H 0.5201 0.7066 0.7691 0.098 Uiso 0.648 1 calc R U P A 1
C13A C 0.4086(6) 0.5958(3) 0.7856(2) 0.090(2) Uani 0.648 1 d G . P A 1
H13A H 0.3957 0.6192 0.8340 0.108 Uiso 0.648 1 calc R U P A 1
C14A C 0.3533(4) 0.5086(3) 0.7521(2) 0.073(2) Uani 0.648 1 d G U P A 1
C15A C 0.3726(3) 0.4737(2) 0.67975(16) 0.0523(15) Uani 0.648 1 d G U P A 1
N2A N 0.3173(4) 0.3865(3) 0.6463(2) 0.0529(13) Uani 0.648 1 d G U P A 1
C18A C 0.2428(5) 0.3341(4) 0.6852(3) 0.095(3) Uani 0.648 1 d G U P A 1
H18A H 0.2058 0.2758 0.6628 0.114 Uiso 0.648 1 calc R U P A 1
C17A C 0.2235(7) 0.3690(4) 0.7575(4) 0.103(5) Uani 0.648 1 d G U P A 1
H17A H 0.1737 0.3340 0.7836 0.124 Uiso 0.648 1 calc R U P A 1
C16A C 0.2788(6) 0.4563(4) 0.7910(3) 0.102(4) Uani 0.648 1 d G U P A 1
H16A H 0.2659 0.4796 0.8394 0.123 Uiso 0.648 1 calc R U P A 1
O2B O 0.4214(12) 0.3976(9) 0.6030(7) 0.051(3) Uiso 0.184 1 d D U P A 2
C10B C 0.3577(12) 0.4040(10) 0.6615(7) 0.023(4) Uiso 0.184 1 d DG U P A 2
C11B C 0.2708(14) 0.3390(11) 0.6772(9) 0.026(5) Uiso 0.184 1 d G U P A 2
H11B H 0.2469 0.2840 0.6445 0.031 Uiso 0.184 1 calc R U P A 2
C12B C 0.2196(17) 0.3562(13) 0.7420(11) 0.106(12) Uiso 0.184 1 d G U P A 2
H12B H 0.1614 0.3127 0.7525 0.127 Uiso 0.184 1 calc R U P A 2
C13B C 0.2552(17) 0.4384(14) 0.7909(11) 0.065(7) Uiso 0.184 1 d G U P A 2
H13B H 0.2210 0.4498 0.8342 0.078 Uiso 0.184 1 calc R U P A 2
C14B C 0.3421(13) 0.5034(11) 0.7751(8) 0.059(9) Uiso 0.184 1 d G U P A 2
C15B C 0.3934(9) 0.4862(9) 0.7104(6) 0.033(6) Uiso 0.184 1 d G U P A 2
N2B N 0.4802(12) 0.5512(11) 0.6946(9) 0.073(7) Uiso 0.184 1 d G U P A 2
C18B C 0.5159(14) 0.6334(10) 0.7435(11) 0.036(5) Uiso 0.184 1 d G U P A 2
H18B H 0.5741 0.6769 0.7330 0.043 Uiso 0.184 1 calc R U P A 2
C17B C 0.4647(17) 0.6505(11) 0.8083(12) 0.078(9) Uiso 0.184 1 d G U P A 2
H17B H 0.4886 0.7055 0.8410 0.093 Uiso 0.184 1 calc R U P A 2
C16B C 0.3778(18) 0.5855(13) 0.8241(11) 0.097(11) Uiso 0.184 1 d G U P A 2
H16B H 0.3436 0.5970 0.8674 0.116 Uiso 0.184 1 calc R U P A 2
O2C O 0.3416(13) 0.4227(10) 0.5747(7) 0.050(3) Uiso 0.168 1 d D U P A 3
C10C C 0.3287(17) 0.4266(10) 0.6525(8) 0.049(8) Uiso 0.168 1 d DG U P A 3
C11C C 0.257(2) 0.3578(11) 0.6795(10) 0.033(6) Uiso 0.168 1 d G U P A 3
H11C H 0.2208 0.3060 0.6458 0.039 Uiso 0.168 1 calc R U P A 3
C12C C 0.239(2) 0.3665(13) 0.7569(11) 0.055(9) Uiso 0.168 1 d G U P A 3
H12C H 0.1907 0.3205 0.7750 0.067 Uiso 0.168 1 calc R U P A 3
C13C C 0.293(2) 0.4439(13) 0.8074(9) 0.089(11) Uiso 0.168 1 d G U P A 3
H13C H 0.2806 0.4497 0.8592 0.106 Uiso 0.168 1 calc R U P A 3
C14C C 0.3645(15) 0.5127(10) 0.7804(7) 0.043(7) Uiso 0.168 1 d G U P A 3
C15C C 0.3826(12) 0.5041(9) 0.7030(8) 0.048(7) Uiso 0.168 1 d G U P A 3
N2C N 0.4545(15) 0.5729(12) 0.6760(11) 0.044(5) Uiso 0.168 1 d G U P A 3
C18C C 0.5083(17) 0.6503(12) 0.7264(14) 0.113(16) Uiso 0.168 1 d G U P A 3
H18C H 0.5564 0.6963 0.7083 0.136 Uiso 0.168 1 calc R U P A 3
C17C C 0.490(2) 0.6589(12) 0.8038(13) 0.096(13) Uiso 0.168 1 d G U P A 3
H17C H 0.5263 0.7107 0.8376 0.115 Uiso 0.168 1 calc R U P A 3
C16C C 0.418(2) 0.5901(12) 0.8308(10) 0.063(7) Uiso 0.168 1 d G U P A 3
H16C H 0.4063 0.5959 0.8826 0.075 Uiso 0.168 1 calc R U P A 3
O3A O 0.2854(3) 0.4139(3) 0.4420(2) 0.0510(9) Uani 0.648 1 d D U P A 1
C19A C 0.1962(4) 0.3943(3) 0.3715(2) 0.0502(15) Uani 0.648 1 d DG U P A 1
C20A C 0.1194(5) 0.3122(3) 0.3557(3) 0.070(2) Uani 0.648 1 d G U P A 1
H20A H 0.1305 0.2625 0.3943 0.084 Uiso 0.648 1 calc R U P A 1
C21A C 0.0260(6) 0.3045(4) 0.2822(4) 0.095(4) Uani 0.648 1 d G U P A 1
H21A H -0.0254 0.2496 0.2716 0.114 Uiso 0.648 1 calc R U P A 1
C22A C 0.0094(6) 0.3788(4) 0.2244(3) 0.078(3) Uani 0.648 1 d G U P A 1
H22A H -0.0532 0.3736 0.1752 0.094 Uiso 0.648 1 calc R U P A 1
C23A C 0.0862(4) 0.4609(3) 0.2403(2) 0.069(3) Uani 0.648 1 d G U P A 1
C24A C 0.1796(3) 0.4686(3) 0.3138(2) 0.0540(18) Uani 0.648 1 d G U P A 1
N3A N 0.2564(4) 0.5507(3) 0.3296(3) 0.0528(14) Uani 0.648 1 d G U P A 1
C27A C 0.2398(6) 0.6251(3) 0.2719(4) 0.062(2) Uani 0.648 1 d G U P A 1
H27A H 0.2912 0.6800 0.2825 0.075 Uiso 0.648 1 calc R U P A 1
C26A C 0.1464(7) 0.6173(4) 0.1984(3) 0.083(3) Uani 0.648 1 d G U P A 1
H26A H 0.1353 0.6670 0.1597 0.099 Uiso 0.648 1 calc R U P A 1
C25A C 0.0696(6) 0.5352(4) 0.1825(3) 0.098(3) Uani 0.648 1 d G U P A 1
H25A H 0.0070 0.5300 0.1333 0.118 Uiso 0.648 1 calc R U P A 1
O3B O 0.3346(12) 0.3815(10) 0.4108(8) 0.054(3) Uiso 0.184 1 d D U P A 2
C19B C 0.2230(12) 0.3914(11) 0.3525(8) 0.050(7) Uiso 0.184 1 d DG U P A 2
C20B C 0.1365(16) 0.3153(11) 0.3394(11) 0.023(4) Uiso 0.184 1 d G U P A 2
H20B H 0.1524 0.2606 0.3731 0.028 Uiso 0.184 1 calc R U P A 2
C21B C 0.0263(16) 0.3212(12) 0.2760(13) 0.059(9) Uiso 0.184 1 d G U P A 2
H21B H -0.0315 0.2703 0.2673 0.070 Uiso 0.184 1 calc R U P A 2
C22B C 0.0026(15) 0.4030(14) 0.2257(11) 0.086(11) Uiso 0.184 1 d G U P A 2
H22B H -0.0712 0.4069 0.1833 0.103 Uiso 0.184 1 calc R U P A 2
C23B C 0.0890(13) 0.4791(11) 0.2388(8) 0.039(6) Uiso 0.184 1 d G U P A 2
C24B C 0.1992(11) 0.4732(10) 0.3022(8) 0.042(6) Uiso 0.184 1 d G U P A 2
N3B N 0.2857(15) 0.5493(12) 0.3152(12) 0.078(9) Uiso 0.184 1 d G U P A 2
C27B C 0.262(2) 0.6311(12) 0.2649(15) 0.116(13) Uiso 0.184 1 d G U P A 2
H27B H 0.3198 0.6820 0.2737 0.139 Uiso 0.184 1 calc R U P A 2
C26B C 0.152(2) 0.6370(12) 0.2016(14) 0.071(9) Uiso 0.184 1 d G U P A 2
H26B H 0.1359 0.6917 0.1679 0.085 Uiso 0.184 1 calc R U P A 2
C25B C 0.0653(19) 0.5609(13) 0.1885(11) 0.038(5) Uiso 0.184 1 d G U P A 2
H25B H -0.0085 0.5648 0.1461 0.045 Uiso 0.184 1 calc R U P A 2
O3C O 0.3939(13) 0.4822(11) 0.4377(8) 0.044(3) Uiso 0.168 1 d D U P A 3
C19C C 0.3111(13) 0.5137(11) 0.3681(8) 0.049(5) Uiso 0.168 1 d DG . P A 3
C20C C 0.3206(16) 0.6047(11) 0.3339(11) 0.088(9) Uiso 0.168 1 d G . P A 3
H20C H 0.3850 0.6471 0.3596 0.106 Uiso 0.168 1 calc R U P A 3
C21C C 0.234(2) 0.6323(11) 0.2615(12) 0.138(16) Uiso 0.168 1 d G U P A 3
H21C H 0.2399 0.6932 0.2387 0.165 Uiso 0.168 1 calc R U P A 3
C22C C 0.1373(19) 0.5689(13) 0.2232(10) 0.101(12) Uiso 0.168 1 d G . P A 3
H22C H 0.0791 0.5874 0.1748 0.121 Uiso 0.168 1 calc R U P A 3
C23C C 0.1279(13) 0.4779(11) 0.2574(8) 0.125(13) Uiso 0.168 1 d G U P A 3
C24C C 0.2148(12) 0.4503(9) 0.3298(7) 0.098(11) Uiso 0.168 1 d G U P A 3
N3C N 0.2054(19) 0.3593(10) 0.3639(10) 0.086(9) Uiso 0.168 1 d G U P A 3
C27C C 0.109(2) 0.2959(11) 0.3256(13) 0.087(11) Uiso 0.168 1 d G U P A 3
H27C H 0.1028 0.2350 0.3485 0.104 Uiso 0.168 1 calc R U P A 3
C26C C 0.0221(19) 0.3235(14) 0.2532(13) 0.056(8) Uiso 0.168 1 d G U P A 3
H26C H -0.0423 0.2811 0.2276 0.067 Uiso 0.168 1 calc R U P A 3
C25C C 0.0315(16) 0.4145(15) 0.2191(10) 0.102(13) Uiso 0.168 1 d G U P A 3
H25C H -0.0266 0.4330 0.1706 0.122 Uiso 0.168 1 calc R U P A 3


_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
Co1A O1A 1.997(3) . ?
Co1A O3A 2.000(3) . ?
Co1A N2A 2.086(4) . ?
Co1A O2A 2.268(4) . ?
Co1A Cl1 2.3291(12) . ?
Co2A O3A 2.051(3) 3_666 ?
Co2A O1A 2.064(3) . ?
Co2A N1A 2.079(4) . ?
Co2A O2A 2.092(4) . ?
Co2A N3A 2.113(9) 3_666 ?
Co2A O2A 2.126(4) 3_666 ?
Co1B O2B 1.989(12) . ?
Co1B O3B 2.017(13) . ?
Co1B N1B 2.035(15) . ?
Co1B O1B 2.263(13) . ?
Co1B Cl1 2.360(3) . ?
Co2B O3B 2.039(14) 3_666 ?
Co2B O2B 2.068(13) . ?
Co2B N2B 2.102(14) . ?
Co2B O1B 2.112(13) . ?
Co2B O1B 2.120(13) 3_666 ?
Co2B N3B 2.14(3) 3_666 ?
Co1C O2C 1.990(13) . ?
Co1C O1C 1.999(14) . ?
Co1C N3C 2.139(16) . ?
Co1C O3C 2.286(15) . ?
Co1C Cl1 2.372(3) . ?
Co2C N2C 2.061(19) . ?
Co2C O1C 2.066(15) 3_666 ?
Co2C O2C 2.067(14) . ?
Co2C O3C 2.076(15) 3_666 ?
Co2C N1C 2.11(3) 3_666 ?
Co2C O3C 2.112(14) . ?
O1A C1A 1.362(4) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C7A 1.3900 . ?
C6A N1A 1.3900 . ?
N1A C9A 1.3900 . ?
C9A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
O1B C1B 1.386(13) . ?
O1B Co2B 2.120(13) 3_666 ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C7B 1.3900 . ?
C6B N1B 1.3900 . ?
N1B C9B 1.3900 . ?
C9B C8B 1.3900 . ?
C8B C7B 1.3900 . ?
O1C C1C 1.403(14) . ?
O1C Co2C 2.066(15) 3_666 ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C5C C7C 1.3900 . ?
C6C N1C 1.3900 . ?
N1C C9C 1.3900 . ?
N1C Co2C 2.106(16) 3_666 ?
C9C C8C 1.3900 . ?
C8C C7C 1.3900 . ?
O2A C10A 1.365(4) . ?
O2A Co2A 2.126(4) 3_666 ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A C16A 1.3900 . ?
C15A N2A 1.3900 . ?
N2A C18A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
O2B C10B 1.371(13) . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C16B 1.3900 . ?
C15B N2B 1.3900 . ?
N2B C18B 1.3900 . ?
C18B C17B 1.3900 . ?
C17B C16B 1.3900 . ?
O2C C10C 1.371(13) . ?
C10C C11C 1.3900 . ?
C10C C15C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C16C 1.3900 . ?
C15C N2C 1.3900 . ?
N2C C18C 1.3900 . ?
C18C C17C 1.3900 . ?
C17C C16C 1.3900 . ?
O3A C19A 1.354(5) . ?
O3A Co2A 2.052(3) 3_666 ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C25A 1.3900 . ?
C24A N3A 1.3900 . ?
N3A C27A 1.3900 . ?
N3A Co2A 2.113(4) 3_666 ?
C27A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
O3B C19B 1.362(13) . ?
O3B Co2B 2.039(14) 3_666 ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C25B 1.3900 . ?
C24B N3B 1.3900 . ?
N3B C27B 1.3900 . ?
N3B Co2B 2.141(18) 3_666 ?
C27B C26B 1.3900 . ?
C26B C25B 1.3900 . ?
O3C C19C 1.353(14) . ?
O3C Co2C 2.076(14) 3_666 ?
C19C C20C 1.3900 . ?
C19C C24C 1.3900 . ?
C20C C21C 1.3900 . ?
C21C C22C 1.3900 . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C23C C25C 1.3900 . ?
C24C N3C 1.3900 . ?
N3C C27C 1.3900 . ?
C27C C26C 1.3900 . ?
C26C C25C 1.3900 . ?

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
O1A Co1A O3A 105.56(16) . . ?
O1A Co1A N2A 124.75(17) . . ?
O3A Co1A N2A 113.30(19) . . ?
O1A Co1A O2A 76.16(14) . . ?
O3A Co1A O2A 76.84(14) . . ?
N2A Co1A O2A 76.25(12) . . ?
O1A Co1A Cl1 105.61(10) . . ?
O3A Co1A Cl1 106.02(11) . . ?
N2A Co1A Cl1 99.76(9) . . ?
O2A Co1A Cl1 175.86(10) . . ?
O3A Co2A O1A 179.27(16) 3_666 . ?
O3A Co2A N1A 101.10(15) 3_666 . ?
O1A Co2A N1A 79.49(13) . . ?
O3A Co2A O2A 100.63(16) 3_666 . ?
O1A Co2A O2A 78.82(14) . . ?
N1A Co2A O2A 157.66(15) . . ?
O3A Co2A N3A 78.4(4) 3_666 3_666 ?
O1A Co2A N3A 101.2(4) . 3_666 ?
N1A Co2A N3A 90.3(7) . 3_666 ?
O2A Co2A N3A 99.1(7) . 3_666 ?
O3A Co2A O2A 79.11(14) 3_666 3_666 ?
O1A Co2A O2A 101.26(16) . 3_666 ?
N1A Co2A O2A 97.22(16) . 3_666 ?
O2A Co2A O2A 81.85(14) . 3_666 ?
N3A Co2A O2A 157.2(4) 3_666 3_666 ?
O2B Co1B O3B 103.7(6) . . ?
O2B Co1B N1B 118.1(7) . . ?
O3B Co1B N1B 121.2(7) . . ?
O2B Co1B O1B 78.0(5) . . ?
O3B Co1B O1B 76.1(5) . . ?
N1B Co1B O1B 74.5(5) . . ?
O2B Co1B Cl1 103.1(4) . . ?
O3B Co1B Cl1 106.2(4) . . ?
N1B Co1B Cl1 102.6(4) . . ?
O1B Co1B Cl1 177.0(3) . . ?
O3B Co2B O2B 175.7(5) 3_666 . ?
O3B Co2B N2B 101.6(5) 3_666 . ?
O2B Co2B N2B 76.8(5) . . ?
O3B Co2B O1B 101.6(5) 3_666 . ?
O2B Co2B O1B 79.9(5) . . ?
N2B Co2B O1B 156.7(5) . . ?
O3B Co2B O1B 79.0(5) 3_666 3_666 ?
O2B Co2B O1B 97.4(5) . 3_666 ?
N2B Co2B O1B 100.9(5) . 3_666 ?
O1B Co2B O1B 81.9(5) . 3_666 ?
O3B Co2B N3B 83.3(16) 3_666 3_666 ?
O2B Co2B N3B 100.6(15) . 3_666 ?
N2B Co2B N3B 89(2) . 3_666 ?
O1B Co2B N3B 95(2) . 3_666 ?
O1B Co2B N3B 161.0(17) 3_666 3_666 ?
O2C Co1C O1C 108.7(6) . . ?
O2C Co1C N3C 120.8(7) . . ?
O1C Co1C N3C 113.6(7) . . ?
O2C Co1C O3C 77.1(5) . . ?
O1C Co1C O3C 75.9(6) . . ?
N3C Co1C O3C 75.3(5) . . ?
O2C Co1C Cl1 101.5(4) . . ?
O1C Co1C Cl1 105.7(4) . . ?
N3C Co1C Cl1 104.6(4) . . ?
O3C Co1C Cl1 178.2(4) . . ?
N2C Co2C O1C 97.3(6) . 3_666 ?
N2C Co2C O2C 83.6(5) . . ?
O1C Co2C O2C 176.4(6) 3_666 . ?
N2C Co2C O3C 92.4(6) . 3_666 ?
O1C Co2C O3C 79.4(6) 3_666 3_666 ?
O2C Co2C O3C 104.1(6) . 3_666 ?
N2C Co2C N1C 94.0(19) . 3_666 ?
O1C Co2C N1C 82.2(16) 3_666 3_666 ?
O2C Co2C N1C 94.3(15) . 3_666 ?
O3C Co2C N1C 161.1(16) 3_666 3_666 ?
N2C Co2C O3C 160.2(6) . . ?
O1C Co2C O3C 100.1(6) 3_666 . ?
O2C Co2C O3C 79.6(5) . . ?
O3C Co2C O3C 81.7(5) 3_666 . ?
N1C Co2C O3C 97.6(19) 3_666 . ?
C1A O1A Co1A 138.1(3) . . ?
C1A O1A Co2A 114.6(2) . . ?
Co1A O1A Co2A 107.22(14) . . ?
O1A C1A C2A 125.5(2) . . ?
O1A C1A C6A 114.4(2) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C7A 120.0 . . ?
C4A C5A C7A 120.0 . . ?
N1A C6A C5A 120.0 . . ?
N1A C6A C1A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C9A N1A C6A 120.0 . . ?
C9A N1A Co2A 129.05(14) . . ?
C6A N1A Co2A 110.06(14) . . ?
N1A C9A C8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C8A C7A C5A 120.0 . . ?
C1B O1B Co2B 122.2(10) . . ?
C1B O1B Co2B 123.4(10) . 3_666 ?
Co2B O1B Co2B 98.1(5) . 3_666 ?
C1B O1B Co1B 114.9(9) . . ?
Co2B O1B Co1B 95.7(5) . . ?
Co2B O1B Co1B 96.5(5) 3_666 . ?
O1B C1B C2B 127.9(9) . . ?
O1B C1B C6B 112.0(9) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C7B 120.0 . . ?
C4B C5B C7B 120.0 . . ?
C5B C6B N1B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
C9B N1B C6B 120.0 . . ?
C9B N1B Co1B 121.5(6) . . ?
C6B N1B Co1B 118.5(6) . . ?
N1B C9B C8B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C8B C7B C5B 120.0 . . ?
C1C O1C Co1C 141.3(11) . . ?
C1C O1C Co2C 110.8(10) . 3_666 ?
Co1C O1C Co2C 107.1(6) . 3_666 ?
C2C C1C C6C 120.0 . . ?
C2C C1C O1C 121.9(10) . . ?
C6C C1C O1C 117.7(10) . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C C7C 120.0 . . ?
C6C C5C C7C 120.0 . . ?
N1C C6C C5C 120.0 . . ?
N1C C6C C1C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C6C N1C C9C 120.0 . . ?
C6C N1C Co2C 108.7(6) . 3_666 ?
C9C N1C Co2C 130.6(6) . 3_666 ?
C8C C9C N1C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C8C C7C C5C 120.0 . . ?
C10A O2A Co2A 123.7(3) . . ?
C10A O2A Co2A 124.0(3) . 3_666 ?
Co2A O2A Co2A 98.15(14) . 3_666 ?
C10A O2A Co1A 111.7(2) . . ?
Co2A O2A Co1A 97.07(16) . . ?
Co2A O2A Co1A 96.09(16) 3_666 . ?
O2A C10A C11A 123.6(2) . . ?
O2A C10A C15A 116.4(2) . . ?
C11A C10A C15A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C16A 120.0 . . ?
C15A C14A C16A 120.0 . . ?
N2A C15A C14A 120.0 . . ?
N2A C15A C10A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C18A N2A C15A 120.0 . . ?
C18A N2A Co1A 124.76(14) . . ?
C15A N2A Co1A 115.03(13) . . ?
C17A C18A N2A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C17A C16A C14A 120.0 . . ?
C10B O2B Co1B 134.7(10) . . ?
C10B O2B Co2B 119.0(9) . . ?
Co1B O2B Co2B 106.3(5) . . ?
O2B C10B C11B 128.4(9) . . ?
O2B C10B C15B 111.6(9) . . ?
C11B C10B C15B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C16B 120.0 . . ?
C15B C14B C16B 120.0 . . ?
N2B C15B C14B 120.0 . . ?
N2B C15B C10B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C15B N2B C18B 120.0 . . ?
C15B N2B Co2B 112.6(6) . . ?
C18B N2B Co2B 127.4(6) . . ?
N2B C18B C17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C17B C16B C14B 120.0 . . ?
C10C O2C Co1C 144.5(11) . . ?
C10C O2C Co2C 108.1(10) . . ?
Co1C O2C Co2C 106.6(6) . . ?
O2C C10C C11C 120.9(11) . . ?
O2C C10C C15C 119.0(11) . . ?
C11C C10C C15C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C C16C 120.0 . . ?
C13C C14C C16C 120.0 . . ?
N2C C15C C14C 120.0 . . ?
N2C C15C C10C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
C15C N2C C18C 120.0 . . ?
C15C N2C Co2C 106.8(6) . . ?
C18C N2C Co2C 131.3(6) . . ?
C17C C18C N2C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C17C C16C C14C 120.0 . . ?
C19A O3A Co1A 135.3(3) . . ?
C19A O3A Co2A 117.1(3) . 3_666 ?
Co1A O3A Co2A 107.55(15) . 3_666 ?
O3A C19A C20A 126.1(3) . . ?
O3A C19A C24A 113.8(3) . . ?
C20A C19A C24A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C25A 120.0 . . ?
C24A C23A C25A 120.0 . . ?
N3A C24A C23A 120.0 . . ?
N3A C24A C19A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C27A N3A C24A 120.0 . . ?
C27A N3A Co2A 129.25(17) . 3_666 ?
C24A N3A Co2A 110.17(17) . 3_666 ?
N3A C27A C26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C26A C25A C23A 120.0 . . ?
C19B O3B Co1B 142.2(11) . . ?
C19B O3B Co2B 109.6(10) . 3_666 ?
Co1B O3B Co2B 107.5(6) . 3_666 ?
O3B C19B C20B 119.3(11) . . ?
O3B C19B C24B 120.5(11) . . ?
C20B C19B C24B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B C25B 120.0 . . ?
C22B C23B C25B 120.0 . . ?
N3B C24B C23B 120.0 . . ?
N3B C24B C19B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C24B N3B C27B 120.0 . . ?
C24B N3B Co2B 105.5(6) . 3_666 ?
C27B N3B Co2B 133.5(6) . 3_666 ?
C26B C27B N3B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C26B C25B C23B 120.0 . . ?
C19C O3C Co2C 124.6(12) . 3_666 ?
C19C O3C Co2C 123.0(11) . . ?
Co2C O3C Co2C 98.3(5) 3_666 . ?
C19C O3C Co1C 112.4(10) . . ?
Co2C O3C Co1C 97.0(6) 3_666 . ?
Co2C O3C Co1C 95.3(6) . . ?
O3C C19C C20C 122.7(11) . . ?
O3C C19C C24C 117.2(11) . . ?
C20C C19C C24C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C22C C23C C25C 120.0 . . ?
C24C C23C C25C 120.0 . . ?
N3C C24C C23C 120.0 . . ?
N3C C24C C19C 120.0 . . ?
C23C C24C C19C 120.0 . . ?
C24C N3C C27C 120.0 . . ?
C24C N3C Co1C 114.5(6) . . ?
C27C N3C Co1C 125.2(6) . . ?
N3C C27C C26C 120.0 . . ?
C27C C26C C25C 120.0 . . ?
C26C C25C C23C 120.0 . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.056

