# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_mo_20110914G_0m
_database_code_depnum_ccdc_archive 'CCDC 1404409'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Co5 N8 O22 P2, 8(H2 O)'
_chemical_formula_sum            'C46 H56 Co5 N8 O30 P2'
_chemical_formula_weight         1557.57

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2565(14)
_cell_length_b                   10.1736(15)
_cell_length_c                   15.405(2)
_cell_angle_alpha                95.282(3)
_cell_angle_beta                 105.188(2)
_cell_angle_gamma                91.394(2)
_cell_volume                     1392.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4763
_cell_measurement_theta_min      2.320
_cell_measurement_theta_max      27.612

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             793
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.621
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10308
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5435
_reflns_number_gt                4513
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.6838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5435
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.5000 1.0000 1.0000 0.01133(12) Uani 1 2 d S . P . .
Co2 Co 0.66282(4) 0.91829(3) 1.19192(2) 0.01334(10) Uani 1 1 d . . . . .
Co3 Co 0.30074(4) 0.58265(3) 0.93341(2) 0.01421(10) Uani 1 1 d . . . . .
P1 P 0.61607(8) 0.71252(6) 1.00263(5) 0.01322(15) Uani 1 1 d . . . . .
O1 O 0.6712(2) 0.60442(17) 1.06220(13) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.5819(2) 0.83341(16) 1.05928(12) 0.0135(4) Uani 1 1 d . . . . .
O3 O 0.4857(2) 0.66650(17) 0.92107(13) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.5190(2) 0.94445(17) 0.86779(12) 0.0144(4) Uani 1 1 d . . . . .
O5 O 0.5934(2) 0.8730(2) 0.74726(13) 0.0230(4) Uani 1 1 d . . . . .
O6 O 1.1646(2) 0.98114(18) 0.83916(12) 0.0171(4) Uani 1 1 d . . . . .
O7 O 1.2923(2) 0.90533(17) 0.96776(13) 0.0168(4) Uani 1 1 d . . . . .
O8 O 1.2505(2) 0.65059(18) 1.04393(13) 0.0177(4) Uani 1 1 d . . . . .
O9 O 1.2171(2) 0.81805(18) 1.13852(13) 0.0195(4) Uani 1 1 d . . . . .
O1W O 0.6825(2) 1.03708(19) 1.31563(13) 0.0223(4) Uani 1 1 d . . . . .
H1A H 0.6757 0.9909 1.3578 0.033 Uiso 1 1 d R U . . .
H1B H 0.6037 1.0795 1.2985 0.033 Uiso 1 1 d R U . . .
O2W O 0.5018(2) 0.80374(18) 1.23048(13) 0.0198(4) Uani 1 1 d . . . . .
H2A H 0.5188 0.7223 1.2230 0.030 Uiso 1 1 d R U . . .
H2B H 0.4130 0.8171 1.2008 0.030 Uiso 1 1 d R U . . .
O3W O 1.0054(4) 0.0445(4) 0.4132(3) 0.0711(14) Uani 0.825(6) 1 d . . P A 1
H3WD H 0.9822 0.0836 0.4584 0.085 Uiso 0.825(6) 1 d R U P A 1
H3WB H 0.9272 0.0294 0.3694 0.107 Uiso 0.825(6) 1 d R U P A 1
O7W O 1.1439(19) 0.0611(16) 0.5182(11) 0.055(6) Uani 0.175(6) 1 d . . P A 2
H7WD H 1.0946 0.1066 0.5485 0.066 Uiso 0.175(6) 1 d R U P A 2
H7WC H 1.0727 0.0189 0.4780 0.083 Uiso 0.175(6) 1 d R U P A 2
O4W O 0.4146(2) 0.5311(2) 0.19225(14) 0.0268(5) Uani 1 1 d . . . . .
H4A H 0.3540 0.5682 0.1506 0.040 Uiso 1 1 d R U . . .
H4B H 0.4517 0.4664 0.1680 0.040 Uiso 1 1 d R U . . .
O5W O 0.5858(4) 0.8959(3) 0.4371(2) 0.0721(10) Uani 1 1 d . . . . .
H5A H 0.4988 0.9256 0.4212 0.108 Uiso 1 1 d R U . . .
H5B H 0.6144 0.8973 0.4943 0.108 Uiso 1 1 d R U . . .
O6W O 0.7088(4) 0.9718(3) 0.61597(19) 0.0616(8) Uani 1 1 d . . . . .
H6A H 0.6791 0.9368 0.6567 0.092 Uiso 1 1 d R U . . .
H6B H 0.7945 0.9449 0.6146 0.092 Uiso 1 1 d R U . . .
N1 N 0.1432(3) 0.6083(2) 0.82023(16) 0.0178(5) Uani 1 1 d . . . . .
N2 N -0.0698(3) 0.6177(2) 0.71642(16) 0.0203(5) Uani 1 1 d . . . . .
N3 N -0.0456(3) 0.2849(2) 0.68360(16) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.1735(3) 0.2028(2) 0.74147(16) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.7700(3) 0.7683(2) 0.96085(18) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.7592(3) 0.8472(2) 0.88924(18) 0.0133(5) Uani 1 1 d . . . . .
C3 C 0.8920(3) 0.8900(2) 0.87051(18) 0.0137(5) Uani 1 1 d . . . . .
H3 H 0.8858 0.9381 0.8198 0.016 Uiso 1 1 calc R U . . .
C4 C 1.0324(3) 0.8641(2) 0.92399(17) 0.0122(5) Uani 1 1 d . . . . .
C5 C 1.0419(3) 0.7872(2) 0.99588(18) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.9108(3) 0.7378(3) 1.01100(19) 0.0156(6) Uani 1 1 d . . . . .
H6 H 0.9174 0.6810 1.0574 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6133(3) 0.8907(2) 0.83108(18) 0.0146(5) Uani 1 1 d . . . . .
C8 C 1.1743(3) 0.9214(2) 0.90843(18) 0.0133(5) Uani 1 1 d . . . . .
C9 C 1.1831(3) 0.7542(3) 1.06349(18) 0.0150(5) Uani 1 1 d . . . . .
C10 C -0.0030(3) 0.5807(3) 0.79824(19) 0.0198(6) Uani 1 1 d . . . . .
H10 H -0.0542 0.5401 0.8355 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1702(4) 0.6673(3) 0.7486(2) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.2655 0.6993 0.7449 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0400(4) 0.6726(3) 0.6846(2) 0.0316(8) Uani 1 1 d . . . . .
H12 H 0.0271 0.7077 0.6281 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2313(3) 0.6050(3) 0.6711(2) 0.0241(7) Uani 1 1 d . . . . .
H13A H -0.2672 0.6936 0.6575 0.029 Uiso 1 1 calc R U . . .
H13B H -0.2851 0.5717 0.7130 0.029 Uiso 1 1 calc R U . . .
C14 C -0.2696(3) 0.5137(3) 0.58477(19) 0.0191(6) Uani 1 1 d . . . . .
C15 C -0.3209(3) 0.5674(3) 0.5029(2) 0.0234(6) Uani 1 1 d . . . . .
H15 H -0.3226 0.6607 0.5025 0.028 Uiso 1 1 calc R U . . .
C16 C -0.3692(3) 0.4875(3) 0.4223(2) 0.0258(7) Uani 1 1 d . . . . .
H16 H -0.4050 0.5258 0.3671 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3653(4) 0.3516(3) 0.4221(2) 0.0265(7) Uani 1 1 d . . . . .
H17 H -0.3991 0.2960 0.3670 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3119(3) 0.2976(3) 0.5026(2) 0.0233(6) Uani 1 1 d . . . . .
H18 H -0.3078 0.2044 0.5022 0.028 Uiso 1 1 calc R U . . .
C19 C -0.2643(3) 0.3759(3) 0.58403(19) 0.0181(6) Uani 1 1 d . . . . .
C20 C -0.2060(3) 0.3103(3) 0.6693(2) 0.0216(6) Uani 1 1 d . . . . .
H20A H -0.2199 0.3679 0.7216 0.026 Uiso 1 1 calc R U . . .
H20B H -0.2638 0.2257 0.6651 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0328(3) 0.2100(3) 0.7453(2) 0.0207(6) Uani 1 1 d . . . . .
H21 H -0.0079 0.1675 0.7867 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0513(3) 0.3276(3) 0.6371(2) 0.0276(7) Uani 1 1 d . . . . .
H22 H 0.0289 0.3821 0.5889 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1842(3) 0.2773(3) 0.6730(2) 0.0260(7) Uani 1 1 d . . . . .
H23 H 0.2725 0.2912 0.6540 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O7 2.0471(19) 2_777 ?
Co1 O7 2.0471(19) 1_455 ?
Co1 O2 2.0654(17) . ?
Co1 O2 2.0654(17) 2_677 ?
Co1 O4 2.1162(18) 2_677 ?
Co1 O4 2.1162(18) . ?
Co2 O6 2.0588(19) 2_777 ?
Co2 O2 2.0794(19) . ?
Co2 N4 2.092(2) 2_667 ?
Co2 O2W 2.1071(19) . ?
Co2 O1W 2.123(2) . ?
Co2 O4 2.2732(17) 2_677 ?
Co3 O1 1.9321(18) 2_667 ?
Co3 O8 1.9512(19) 1_455 ?
Co3 O3 1.9556(19) . ?
Co3 N1 2.001(2) . ?
P1 O1 1.5098(18) . ?
P1 O3 1.524(2) . ?
P1 O2 1.5299(18) . ?
P1 C1 1.809(3) . ?
O1 Co3 1.9321(18) 2_667 ?
O4 C7 1.267(3) . ?
O4 Co2 2.2732(17) 2_677 ?
O5 C7 1.251(3) . ?
O6 C8 1.260(3) . ?
O6 Co2 2.0588(19) 2_777 ?
O7 C8 1.252(3) . ?
O7 Co1 2.0471(19) 1_655 ?
O8 C9 1.289(3) . ?
O8 Co3 1.9512(19) 1_655 ?
O9 C9 1.232(3) . ?
O1W H1A 0.8499 . ?
O1W H1B 0.8501 . ?
O2W H2A 0.8501 . ?
O2W H2B 0.8500 . ?
O3W H3WD 0.8500 . ?
O3W H3WB 0.8500 . ?
O7W H7WD 0.8499 . ?
O7W H7WC 0.8518 . ?
O4W H4A 0.8571 . ?
O4W H4B 0.8500 . ?
O5W H5A 0.8503 . ?
O5W H5B 0.8494 . ?
O6W H6A 0.8500 . ?
O6W H6B 0.8500 . ?
N1 C10 1.322(4) . ?
N1 C11 1.378(4) . ?
N2 C10 1.343(4) . ?
N2 C12 1.368(4) . ?
N2 C13 1.472(4) . ?
N3 C21 1.345(3) . ?
N3 C22 1.372(4) . ?
N3 C20 1.475(4) . ?
N4 C21 1.323(4) . ?
N4 C23 1.376(4) . ?
N4 Co2 2.092(2) 2_667 ?
C1 C6 1.388(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.403(4) . ?
C2 C7 1.514(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.386(4) . ?
C5 C9 1.509(4) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.348(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.505(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.393(4) . ?
C14 C19 1.403(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C22 C23 1.344(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
O7 Co1 O7 180.0 2_777 1_455 ?
O7 Co1 O2 93.02(7) 2_777 . ?
O7 Co1 O2 86.98(7) 1_455 . ?
O7 Co1 O2 86.98(7) 2_777 2_677 ?
O7 Co1 O2 93.02(7) 1_455 2_677 ?
O2 Co1 O2 180.00(4) . 2_677 ?
O7 Co1 O4 90.17(7) 2_777 2_677 ?
O7 Co1 O4 89.83(7) 1_455 2_677 ?
O2 Co1 O4 81.32(7) . 2_677 ?
O2 Co1 O4 98.68(7) 2_677 2_677 ?
O7 Co1 O4 89.83(7) 2_777 . ?
O7 Co1 O4 90.17(7) 1_455 . ?
O2 Co1 O4 98.68(7) . . ?
O2 Co1 O4 81.32(7) 2_677 . ?
O4 Co1 O4 180.0 2_677 . ?
O6 Co2 O2 91.80(7) 2_777 . ?
O6 Co2 N4 86.17(8) 2_777 2_667 ?
O2 Co2 N4 107.34(8) . 2_667 ?
O6 Co2 O2W 174.51(7) 2_777 . ?
O2 Co2 O2W 89.95(8) . . ?
N4 Co2 O2W 88.34(8) 2_667 . ?
O6 Co2 O1W 94.43(8) 2_777 . ?
O2 Co2 O1W 161.94(7) . . ?
N4 Co2 O1W 90.01(8) 2_667 . ?
O2W Co2 O1W 85.44(8) . . ?
O6 Co2 O4 96.24(7) 2_777 2_677 ?
O2 Co2 O4 77.38(7) . 2_677 ?
N4 Co2 O4 174.69(8) 2_667 2_677 ?
O2W Co2 O4 89.22(7) . 2_677 ?
O1W Co2 O4 85.09(7) . 2_677 ?
O1 Co3 O8 107.93(8) 2_667 1_455 ?
O1 Co3 O3 108.10(8) 2_667 . ?
O8 Co3 O3 112.48(8) 1_455 . ?
O1 Co3 N1 108.47(9) 2_667 . ?
O8 Co3 N1 113.78(9) 1_455 . ?
O3 Co3 N1 105.90(9) . . ?
O1 P1 O3 113.28(11) . . ?
O1 P1 O2 110.08(11) . . ?
O3 P1 O2 112.86(10) . . ?
O1 P1 C1 107.59(12) . . ?
O3 P1 C1 107.73(12) . . ?
O2 P1 C1 104.77(11) . . ?
P1 O1 Co3 145.86(13) . 2_667 ?
P1 O2 Co1 121.01(10) . . ?
P1 O2 Co2 136.04(11) . . ?
Co1 O2 Co2 98.66(7) . . ?
P1 O3 Co3 122.19(11) . . ?
C7 O4 Co1 137.85(17) . . ?
C7 O4 Co2 128.08(16) . 2_677 ?
Co1 O4 Co2 91.41(6) . 2_677 ?
C8 O6 Co2 126.15(18) . 2_777 ?
C8 O7 Co1 131.60(16) . 1_655 ?
C9 O8 Co3 132.04(17) . 1_655 ?
Co2 O1W H1A 111.9 . . ?
Co2 O1W H1B 97.5 . . ?
H1A O1W H1B 110.5 . . ?
Co2 O2W H2A 109.6 . . ?
Co2 O2W H2B 112.0 . . ?
H2A O2W H2B 109.9 . . ?
H3WD O3W H3WB 109.5 . . ?
H7WD O7W H7WC 100.5 . . ?
H4A O4W H4B 108.9 . . ?
H5A O5W H5B 110.1 . . ?
H6A O6W H6B 109.9 . . ?
C10 N1 C11 105.6(2) . . ?
C10 N1 Co3 130.1(2) . . ?
C11 N1 Co3 124.2(2) . . ?
C10 N2 C12 107.0(3) . . ?
C10 N2 C13 126.3(3) . . ?
C12 N2 C13 126.7(3) . . ?
C21 N3 C22 106.6(2) . . ?
C21 N3 C20 125.1(2) . . ?
C22 N3 C20 128.2(2) . . ?
C21 N4 C23 105.0(2) . . ?
C21 N4 Co2 128.38(18) . 2_667 ?
C23 N4 Co2 125.95(19) . 2_667 ?
C6 C1 C2 119.1(2) . . ?
C6 C1 P1 114.68(19) . . ?
C2 C1 P1 126.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C7 117.3(2) . . ?
C1 C2 C7 124.4(2) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C8 121.5(2) . . ?
C5 C4 C8 119.3(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C9 114.3(2) . . ?
C4 C5 C9 126.7(2) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
O5 C7 O4 123.0(3) . . ?
O5 C7 C2 117.0(2) . . ?
O4 C7 C2 120.0(2) . . ?
O7 C8 O6 126.1(2) . . ?
O7 C8 C4 115.4(2) . . ?
O6 C8 C4 118.5(2) . . ?
O9 C9 O8 123.3(2) . . ?
O9 C9 C5 117.9(2) . . ?
O8 C9 C5 118.2(2) . . ?
N1 C10 N2 111.3(3) . . ?
N1 C10 H10 124.4 . . ?
N2 C10 H10 124.4 . . ?
C12 C11 N1 109.3(3) . . ?
C12 C11 H11 125.4 . . ?
N1 C11 H11 125.4 . . ?
C11 C12 N2 106.9(3) . . ?
C11 C12 H12 126.6 . . ?
N2 C12 H12 126.6 . . ?
N2 C13 C14 113.5(2) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C19 118.7(3) . . ?
C15 C14 C13 118.8(3) . . ?
C19 C14 C13 122.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 119.2(3) . . ?
C18 C19 C20 118.7(2) . . ?
C14 C19 C20 122.0(3) . . ?
N3 C20 C19 110.9(2) . . ?
N3 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 N3 111.7(2) . . ?
N4 C21 H21 124.1 . . ?
N3 C21 H21 124.1 . . ?
C23 C22 N3 106.7(2) . . ?
C23 C22 H22 126.7 . . ?
N3 C22 H22 126.7 . . ?
C22 C23 N4 110.0(3) . . ?
C22 C23 H23 125.0 . . ?
N4 C23 H23 125.0 . . ?

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
O3 P1 O1 Co3 31.6(3) . . . 2_667 ?
O2 P1 O1 Co3 159.0(2) . . . 2_667 ?
C1 P1 O1 Co3 -87.3(2) . . . 2_667 ?
O1 P1 O2 Co1 -178.85(11) . . . . ?
O3 P1 O2 Co1 -51.20(15) . . . . ?
C1 P1 O2 Co1 65.73(15) . . . . ?
O1 P1 O2 Co2 29.97(19) . . . . ?
O3 P1 O2 Co2 157.62(14) . . . . ?
C1 P1 O2 Co2 -85.45(17) . . . . ?
O1 P1 O3 Co3 55.41(15) . . . . ?
O2 P1 O3 Co3 -70.54(14) . . . . ?
C1 P1 O3 Co3 174.29(11) . . . . ?
O1 P1 C1 C6 -20.0(2) . . . . ?
O3 P1 C1 C6 -142.48(19) . . . . ?
O2 P1 C1 C6 97.1(2) . . . . ?
O1 P1 C1 C2 165.9(2) . . . . ?
O3 P1 C1 C2 43.4(3) . . . . ?
O2 P1 C1 C2 -77.0(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
P1 C1 C2 C3 174.97(19) . . . . ?
C6 C1 C2 C7 -178.2(2) . . . . ?
P1 C1 C2 C7 -4.3(4) . . . . ?
C1 C2 C3 C4 -4.3(4) . . . . ?
C7 C2 C3 C4 175.0(2) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C2 C3 C4 C8 -174.2(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C8 C4 C5 C6 178.4(2) . . . . ?
C3 C4 C5 C9 -176.9(2) . . . . ?
C8 C4 C5 C9 0.7(4) . . . . ?
C4 C5 C6 C1 -3.9(4) . . . . ?
C9 C5 C6 C1 174.0(2) . . . . ?
C2 C1 C6 C5 3.0(4) . . . . ?
P1 C1 C6 C5 -171.5(2) . . . . ?
Co1 O4 C7 O5 -178.14(18) . . . . ?
Co2 O4 C7 O5 -22.3(4) 2_677 . . . ?
Co1 O4 C7 C2 0.7(4) . . . . ?
Co2 O4 C7 C2 156.48(17) 2_677 . . . ?
C3 C2 C7 O5 50.2(3) . . . . ?
C1 C2 C7 O5 -130.5(3) . . . . ?
C3 C2 C7 O4 -128.7(3) . . . . ?
C1 C2 C7 O4 50.7(4) . . . . ?
Co1 O7 C8 O6 18.2(4) 1_655 . . . ?
Co1 O7 C8 C4 -161.08(16) 1_655 . . . ?
Co2 O6 C8 O7 -4.9(4) 2_777 . . . ?
Co2 O6 C8 C4 174.29(16) 2_777 . . . ?
C3 C4 C8 O7 171.1(2) . . . . ?
C5 C4 C8 O7 -6.5(3) . . . . ?
C3 C4 C8 O6 -8.2(4) . . . . ?
C5 C4 C8 O6 174.2(2) . . . . ?
Co3 O8 C9 O9 -144.4(2) 1_655 . . . ?
Co3 O8 C9 C5 44.8(3) 1_655 . . . ?
C6 C5 C9 O9 -77.4(3) . . . . ?
C4 C5 C9 O9 100.4(3) . . . . ?
C6 C5 C9 O8 93.9(3) . . . . ?
C4 C5 C9 O8 -88.3(3) . . . . ?
C11 N1 C10 N2 0.7(3) . . . . ?
Co3 N1 C10 N2 177.89(18) . . . . ?
C12 N2 C10 N1 -0.3(3) . . . . ?
C13 N2 C10 N1 -178.6(2) . . . . ?
C10 N1 C11 C12 -0.7(3) . . . . ?
Co3 N1 C11 C12 -178.2(2) . . . . ?
N1 C11 C12 N2 0.6(4) . . . . ?
C10 N2 C12 C11 -0.2(3) . . . . ?
C13 N2 C12 C11 178.1(3) . . . . ?
C10 N2 C13 C14 -116.5(3) . . . . ?
C12 N2 C13 C14 65.6(4) . . . . ?
N2 C13 C14 C15 -110.7(3) . . . . ?
N2 C13 C14 C19 73.2(4) . . . . ?
C19 C14 C15 C16 1.5(4) . . . . ?
C13 C14 C15 C16 -174.7(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
C13 C14 C19 C18 175.1(3) . . . . ?
C15 C14 C19 C20 178.1(3) . . . . ?
C13 C14 C19 C20 -5.8(4) . . . . ?
C21 N3 C20 C19 -169.2(3) . . . . ?
C22 N3 C20 C19 8.9(4) . . . . ?
C18 C19 C20 N3 84.8(3) . . . . ?
C14 C19 C20 N3 -94.3(3) . . . . ?
C23 N4 C21 N3 -0.2(3) . . . . ?
Co2 N4 C21 N3 -170.99(19) 2_667 . . . ?
C22 N3 C21 N4 0.3(3) . . . . ?
C20 N3 C21 N4 178.7(3) . . . . ?
C21 N3 C22 C23 -0.3(4) . . . . ?
C20 N3 C22 C23 -178.7(3) . . . . ?
N3 C22 C23 N4 0.2(4) . . . . ?
C21 N4 C23 C22 0.0(4) . . . . ?
Co2 N4 C23 C22 171.1(2) 2_667 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O9 0.95 2.50 3.296(3) 141.3 2_667
C20 H20B O6W 0.99 2.61 3.488(4) 147.6 1_445
C13 H13B O4W 0.99 2.41 3.395(4) 174.2 2_566
C6 H6 O1 0.95 2.41 2.889(3) 110.8 .
O6W H6B O7W 0.85 2.26 2.760(15) 117.7 2_766
O6W H6B O3W 0.85 2.01 2.803(5) 154.9 2_766
O6W H6A O5 0.85 1.93 2.774(3) 173.1 .
O5W H5B O6W 0.85 1.92 2.721(4) 156.0 .
O5W H5A O6W 0.85 2.18 3.022(5) 172.2 2_676
O4W H4B O3 0.85 2.04 2.869(3) 164.5 2_666
O4W H4A O8 0.86 1.95 2.791(3) 168.1 1_454
O3W H3WB O1W 0.85 2.20 2.969(4) 149.5 1_544
O2W H2B O9 0.85 1.82 2.659(3) 170.9 1_455
O2W H2A O4W 0.85 2.11 2.834(3) 143.3 1_556
O1W H1B O5 0.85 1.87 2.697(3) 164.5 2_677
O1W H1B O4 0.85 2.50 2.975(3) 116.0 2_677
O1W H1A O5W 0.85 1.96 2.771(4) 159.8 1_556
O1W H1A O7W 0.85 2.30 2.920(17) 130.3 2_767

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_20111009B_0m
_database_code_depnum_ccdc_archive 'CCDC 1404410'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Co5 N8 O22 P2'
_chemical_formula_sum            'C46 H40 Co5 N8 O22 P2'
_chemical_formula_weight         1413.45

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.196(6)
_cell_length_b                   10.084(6)
_cell_length_c                   15.198(9)
_cell_angle_alpha                73.070(12)
_cell_angle_beta                 88.636(12)
_cell_angle_gamma                89.664(12)
_cell_volume                     1348.0(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    1963
_cell_measurement_theta_min      2.648
_cell_measurement_theta_max      26.959

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             713
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.654
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9428
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5191
_reflns_number_gt                3430
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5191
_refine_ls_number_parameters     376
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_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 0.0000 0.5000 0.5000 0.0238(2) Uani 1 2 d S . P . .
Co2 Co -0.07767(8) 0.47573(6) 0.30255(4) 0.0305(2) Uani 1 1 d . . . . .
Co3 Co 0.16163(8) 0.06453(6) 0.56775(4) 0.02853(19) Uani 1 1 d . . . . .
P1 P -0.11813(15) 0.21450(11) 0.49449(7) 0.0260(3) Uani 1 1 d . . . . .
O1 O -0.1424(4) 0.1279(3) 0.4293(2) 0.0350(8) Uani 1 1 d . . . . .
O2 O -0.0571(4) 0.3544(3) 0.43766(18) 0.0260(7) Uani 1 1 d . . . . .
O3 O -0.0276(4) 0.1427(3) 0.57738(19) 0.0338(8) Uani 1 1 d . . . . .
O4 O -0.0825(4) 0.4061(3) 0.63527(19) 0.0285(7) Uani 1 1 d . U . . .
O5 O -0.2144(4) 0.2898(4) 0.7574(2) 0.0484(10) Uani 1 1 d . U . . .
O6 O -0.7418(4) 0.4236(3) 0.6674(2) 0.0330(8) Uani 1 1 d . . . . .
O7 O -0.8113(4) 0.3932(3) 0.5340(2) 0.0335(8) Uani 1 1 d . . . . .
O8 O -0.7381(4) 0.1644(3) 0.4534(2) 0.0369(9) Uani 1 1 d . . . . .
O9 O -0.6636(4) 0.3601(4) 0.3563(2) 0.0414(9) Uani 1 1 d . . . . .
O1W O -0.0052(5) 0.6166(5) 0.1793(2) 0.0650(13) Uani 1 1 d . . . . .
H1WA H 0.0210 0.5430 0.1668 0.097 Uiso 1 1 d R U . . .
H1WB H 0.0674 0.6573 0.1936 0.097 Uiso 1 1 d R U . . .
O2W O 0.0838(4) 0.3300(4) 0.2766(2) 0.0519(11) Uani 1 1 d . . . . .
H2WA H 0.1563 0.3367 0.3086 0.078 Uiso 1 1 d R U . . .
H2WB H 0.0256 0.2779 0.3157 0.078 Uiso 1 1 d R U . . .
N1 N 0.2978(5) 0.0420(4) 0.6737(3) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.5063(5) -0.0053(4) 0.7439(3) 0.0411(11) Uani 1 1 d . . . . .
N3 N 0.4268(5) -0.3408(4) 0.8318(3) 0.0380(11) Uani 1 1 d . . . . .
N4 N 0.2217(5) -0.3826(4) 0.7711(3) 0.0371(10) Uani 1 1 d . . . . .
C1 C -0.2908(5) 0.2571(4) 0.5366(3) 0.0250(10) Uani 1 1 d . . . . .
C2 C -0.3125(5) 0.3110(4) 0.6115(3) 0.0263(10) Uani 1 1 d . U . . .
C3 C -0.4554(5) 0.3461(4) 0.6311(3) 0.0247(10) Uani 1 1 d . . . . .
H3 H -0.4728 0.3752 0.6831 0.030 Uiso 1 1 calc R U . . .
C4 C -0.5708(5) 0.3391(4) 0.5762(3) 0.0230(10) Uani 1 1 d . . . . .
C5 C -0.5490(5) 0.2890(4) 0.4996(3) 0.0248(10) Uani 1 1 d . . . . .
C6 C -0.4106(5) 0.2478(4) 0.4827(3) 0.0288(11) Uani 1 1 d . . . . .
H6 H -0.3955 0.2121 0.4332 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1929(6) 0.3364(4) 0.6718(3) 0.0283(9) Uani 1 1 d . U . . .
C8 C -0.7197(6) 0.3890(4) 0.5939(3) 0.0294(11) Uani 1 1 d . . . . .
C9 C -0.6608(6) 0.2745(4) 0.4329(3) 0.0291(11) Uani 1 1 d . . . . .
C10 C 0.4301(7) -0.0091(5) 0.6720(3) 0.0411(14) Uani 1 1 d . . . . .
H23 H 0.4657 -0.0438 0.6254 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2910(8) 0.0844(5) 0.7529(3) 0.0463(15) Uani 1 1 d . . . . .
H22 H 0.2115 0.1259 0.7731 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4192(8) 0.0550(6) 0.7955(3) 0.0501(16) Uani 1 1 d . . . . .
H21 H 0.4439 0.0725 0.8501 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6583(7) -0.0496(7) 0.7613(3) 0.0568(17) Uani 1 1 d . . . . .
H20A H 0.7216 0.0307 0.7413 0.068 Uiso 1 1 calc R U . . .
H20B H 0.6843 -0.1121 0.7255 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6818(7) -0.1217(6) 0.8619(3) 0.0437(14) Uani 1 1 d . . . . .
C15 C 0.7453(8) -0.0473(6) 0.9131(4) 0.069(2) Uani 1 1 d . . . . .
H18 H 0.7753 0.0434 0.8849 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7653(10) -0.1060(8) 1.0068(5) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.8078 -0.0540 1.0408 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7237(9) -0.2374(8) 1.0487(4) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.7372 -0.2766 1.1114 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6613(8) -0.3126(6) 0.9978(4) 0.0627(19) Uani 1 1 d . . . . .
H15 H 0.6322 -0.4032 1.0270 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6398(6) -0.2581(5) 0.9036(3) 0.0415(13) Uani 1 1 d . . . . .
C20 C 0.5823(7) -0.3528(6) 0.8523(4) 0.0540(16) Uani 1 1 d . . . . .
H13A H 0.6368 -0.3356 0.7946 0.065 Uiso 1 1 calc R U . . .
H13B H 0.6016 -0.4477 0.8879 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3648(7) -0.3921(5) 0.7702(3) 0.0412(14) Uani 1 1 d . . . . .
H10 H 0.4171 -0.4307 0.7306 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3170(7) -0.2954(6) 0.8768(4) 0.0489(15) Uani 1 1 d . . . . .
H12 H 0.3262 -0.2550 0.9242 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1936(7) -0.3199(6) 0.8401(4) 0.0513(16) Uani 1 1 d . . . . .
H11 H 0.1014 -0.2980 0.8580 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O7 2.034(3) 2_466 ?
Co1 O7 2.034(3) 1_655 ?
Co1 O2 2.042(3) 2_566 ?
Co1 O2 2.042(3) . ?
Co1 O4 2.121(3) 2_566 ?
Co1 O4 2.121(3) . ?
Co2 O6 2.051(3) 2_466 ?
Co2 O2 2.074(3) . ?
Co2 O1W 2.091(4) . ?
Co2 N4 2.142(5) 2_556 ?
Co2 O2W 2.192(4) . ?
Co2 O4 2.286(3) 2_566 ?
Co3 O3 1.926(4) . ?
Co3 O1 1.937(3) 2_556 ?
Co3 O8 1.950(3) 1_655 ?
Co3 N1 2.024(4) . ?
P1 O1 1.520(3) . ?
P1 O3 1.522(3) . ?
P1 O2 1.526(3) . ?
P1 C1 1.795(5) . ?
O1 Co3 1.937(3) 2_556 ?
O4 C7 1.260(6) . ?
O4 Co2 2.286(3) 2_566 ?
O5 C7 1.259(5) . ?
O6 C8 1.275(5) . ?
O6 Co2 2.052(3) 2_466 ?
O7 C8 1.246(6) . ?
O7 Co1 2.034(3) 1_455 ?
O8 C9 1.277(6) . ?
O8 Co3 1.950(3) 1_455 ?
O9 C9 1.232(5) . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8499 . ?
N1 C10 1.321(7) . ?
N1 C11 1.390(6) . ?
N2 C10 1.321(6) . ?
N2 C12 1.367(7) . ?
N2 C13 1.472(7) . ?
N3 C21 1.335(6) . ?
N3 C22 1.357(7) . ?
N3 C20 1.467(7) . ?
N4 C21 1.319(7) . ?
N4 C23 1.391(6) . ?
N4 Co2 2.142(5) 2_556 ?
C1 C2 1.407(6) . ?
C1 C6 1.408(7) . ?
C2 C3 1.406(6) . ?
C2 C7 1.518(7) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(6) . ?
C4 C8 1.502(7) . ?
C5 C6 1.378(6) . ?
C5 C9 1.498(7) . ?
C6 H6 0.9300 . ?
C10 H23 0.9300 . ?
C11 C12 1.348(8) . ?
C11 H22 0.9300 . ?
C12 H21 0.9300 . ?
C13 C14 1.509(7) . ?
C13 H20A 0.9700 . ?
C13 H20B 0.9700 . ?
C14 C15 1.371(8) . ?
C14 C19 1.389(7) . ?
C15 C16 1.390(8) . ?
C15 H18 0.9300 . ?
C16 C17 1.346(10) . ?
C16 H17 0.9300 . ?
C17 C18 1.368(9) . ?
C17 H16 0.9300 . ?
C18 C19 1.394(7) . ?
C18 H15 0.9300 . ?
C19 C20 1.504(7) . ?
C20 H13A 0.9700 . ?
C20 H13B 0.9700 . ?
C21 H10 0.9300 . ?
C22 C23 1.332(8) . ?
C22 H12 0.9300 . ?
C23 H11 0.9300 . ?

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
O7 Co1 O7 180.00(18) 2_466 1_655 ?
O7 Co1 O2 87.25(13) 2_466 2_566 ?
O7 Co1 O2 92.75(13) 1_655 2_566 ?
O7 Co1 O2 92.75(13) 2_466 . ?
O7 Co1 O2 87.25(13) 1_655 . ?
O2 Co1 O2 180.00(17) 2_566 . ?
O7 Co1 O4 89.33(13) 2_466 2_566 ?
O7 Co1 O4 90.67(13) 1_655 2_566 ?
O2 Co1 O4 100.31(12) 2_566 2_566 ?
O2 Co1 O4 79.69(12) . 2_566 ?
O7 Co1 O4 90.67(13) 2_466 . ?
O7 Co1 O4 89.33(13) 1_655 . ?
O2 Co1 O4 79.69(12) 2_566 . ?
O2 Co1 O4 100.31(12) . . ?
O4 Co1 O4 180.00(17) 2_566 . ?
O6 Co2 O2 93.22(12) 2_466 . ?
O6 Co2 O1W 100.94(16) 2_466 . ?
O2 Co2 O1W 154.66(15) . . ?
O6 Co2 N4 85.97(16) 2_466 2_556 ?
O2 Co2 N4 111.46(15) . 2_556 ?
O1W Co2 N4 90.57(16) . 2_556 ?
O6 Co2 O2W 167.72(16) 2_466 . ?
O2 Co2 O2W 82.57(12) . . ?
O1W Co2 O2W 87.33(17) . . ?
N4 Co2 O2W 84.86(16) 2_556 . ?
O6 Co2 O4 94.76(13) 2_466 2_566 ?
O2 Co2 O4 75.29(12) . 2_566 ?
O1W Co2 O4 82.63(14) . 2_566 ?
N4 Co2 O4 173.18(13) 2_556 2_566 ?
O2W Co2 O4 95.30(14) . 2_566 ?
O3 Co3 O1 109.92(15) . 2_556 ?
O3 Co3 O8 111.10(14) . 1_655 ?
O1 Co3 O8 108.61(13) 2_556 1_655 ?
O3 Co3 N1 117.80(15) . . ?
O1 Co3 N1 99.39(15) 2_556 . ?
O8 Co3 N1 109.18(17) 1_655 . ?
O1 P1 O3 114.06(18) . . ?
O1 P1 O2 107.62(18) . . ?
O3 P1 O2 113.8(2) . . ?
O1 P1 C1 109.3(2) . . ?
O3 P1 C1 107.7(2) . . ?
O2 P1 C1 103.80(18) . . ?
P1 O1 Co3 139.65(19) . 2_556 ?
P1 O2 Co1 120.45(17) . . ?
P1 O2 Co2 134.56(19) . . ?
Co1 O2 Co2 101.12(13) . . ?
P1 O3 Co3 123.44(19) . . ?
C7 O4 Co1 136.9(3) . . ?
C7 O4 Co2 129.3(3) . 2_566 ?
Co1 O4 Co2 92.25(13) . 2_566 ?
C8 O6 Co2 125.7(3) . 2_466 ?
C8 O7 Co1 133.0(3) . 1_455 ?
C9 O8 Co3 131.1(3) . 1_455 ?
Co2 O1W H1WA 82.7 . . ?
Co2 O1W H1WB 105.3 . . ?
H1WA O1W H1WB 111.0 . . ?
Co2 O2W H2WA 105.2 . . ?
Co2 O2W H2WB 76.8 . . ?
H2WA O2W H2WB 103.2 . . ?
C10 N1 C11 104.9(4) . . ?
C10 N1 Co3 121.6(3) . . ?
C11 N1 Co3 133.1(4) . . ?
C10 N2 C12 106.6(5) . . ?
C10 N2 C13 126.3(5) . . ?
C12 N2 C13 127.0(5) . . ?
C21 N3 C22 106.5(5) . . ?
C21 N3 C20 124.1(5) . . ?
C22 N3 C20 128.8(5) . . ?
C21 N4 C23 102.9(5) . . ?
C21 N4 Co2 125.5(4) . 2_556 ?
C23 N4 Co2 130.8(4) . 2_556 ?
C2 C1 C6 118.8(4) . . ?
C2 C1 P1 125.6(4) . . ?
C6 C1 P1 115.2(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 117.6(4) . . ?
C1 C2 C7 124.9(4) . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 C8 121.5(4) . . ?
C5 C4 C8 118.5(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C9 115.2(4) . . ?
C4 C5 C9 127.1(4) . . ?
C5 C6 C1 123.2(4) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
O5 C7 O4 123.7(5) . . ?
O5 C7 C2 116.5(5) . . ?
O4 C7 C2 119.7(4) . . ?
O7 C8 O6 125.8(5) . . ?
O7 C8 C4 116.0(4) . . ?
O6 C8 C4 118.2(4) . . ?
O9 C9 O8 121.9(5) . . ?
O9 C9 C5 119.2(4) . . ?
O8 C9 C5 118.3(4) . . ?
N2 C10 N1 112.6(5) . . ?
N2 C10 H23 123.7 . . ?
N1 C10 H23 123.7 . . ?
C12 C11 N1 108.4(5) . . ?
C12 C11 H22 125.8 . . ?
N1 C11 H22 125.8 . . ?
C11 C12 N2 107.5(5) . . ?
C11 C12 H21 126.3 . . ?
N2 C12 H21 126.3 . . ?
N2 C13 C14 111.7(5) . . ?
N2 C13 H20A 109.3 . . ?
C14 C13 H20A 109.3 . . ?
N2 C13 H20B 109.3 . . ?
C14 C13 H20B 109.3 . . ?
H20A C13 H20B 107.9 . . ?
C15 C14 C19 119.6(5) . . ?
C15 C14 C13 117.8(5) . . ?
C19 C14 C13 122.6(5) . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H18 119.7 . . ?
C16 C15 H18 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H17 119.7 . . ?
C15 C16 H17 119.7 . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H16 120.5 . . ?
C18 C17 H16 120.5 . . ?
C17 C18 C19 122.3(6) . . ?
C17 C18 H15 118.9 . . ?
C19 C18 H15 118.9 . . ?
C14 C19 C18 117.8(5) . . ?
C14 C19 C20 123.9(5) . . ?
C18 C19 C20 118.2(5) . . ?
N3 C20 C19 116.4(5) . . ?
N3 C20 H13A 108.2 . . ?
C19 C20 H13A 108.2 . . ?
N3 C20 H13B 108.2 . . ?
C19 C20 H13B 108.2 . . ?
H13A C20 H13B 107.4 . . ?
N4 C21 N3 113.1(5) . . ?
N4 C21 H10 123.4 . . ?
N3 C21 H10 123.4 . . ?
C23 C22 N3 106.7(5) . . ?
C23 C22 H12 126.6 . . ?
N3 C22 H12 126.6 . . ?
C22 C23 N4 110.7(6) . . ?
C22 C23 H11 124.6 . . ?
N4 C23 H11 124.6 . . ?

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
O3 P1 O1 Co3 30.8(4) . . . 2_556 ?
O2 P1 O1 Co3 158.1(3) . . . 2_556 ?
C1 P1 O1 Co3 -89.8(4) . . . 2_556 ?
O1 P1 O2 Co1 -177.25(19) . . . . ?
O3 P1 O2 Co1 -49.8(3) . . . . ?
C1 P1 O2 Co1 67.0(2) . . . . ?
O1 P1 O2 Co2 29.5(3) . . . . ?
O3 P1 O2 Co2 157.0(2) . . . . ?
C1 P1 O2 Co2 -86.2(3) . . . . ?
O1 P1 O3 Co3 53.8(3) . . . . ?
O2 P1 O3 Co3 -70.2(3) . . . . ?
C1 P1 O3 Co3 175.2(2) . . . . ?
O1 P1 C1 C2 166.3(3) . . . . ?
O3 P1 C1 C2 41.9(4) . . . . ?
O2 P1 C1 C2 -79.1(4) . . . . ?
O1 P1 C1 C6 -20.5(4) . . . . ?
O3 P1 C1 C6 -144.9(3) . . . . ?
O2 P1 C1 C6 94.1(3) . . . . ?
C6 C1 C2 C3 3.2(6) . . . . ?
P1 C1 C2 C3 176.2(3) . . . . ?
C6 C1 C2 C7 -175.7(4) . . . . ?
P1 C1 C2 C7 -2.7(6) . . . . ?
C1 C2 C3 C4 -4.8(6) . . . . ?
C7 C2 C3 C4 174.1(4) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C2 C3 C4 C8 -174.5(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C8 C4 C5 C6 177.9(4) . . . . ?
C3 C4 C5 C9 -179.9(4) . . . . ?
C8 C4 C5 C9 -2.1(6) . . . . ?
C4 C5 C6 C1 -1.7(6) . . . . ?
C9 C5 C6 C1 178.4(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
P1 C1 C6 C5 -173.7(3) . . . . ?
Co1 O4 C7 O5 178.8(3) . . . . ?
Co2 O4 C7 O5 -19.1(6) 2_566 . . . ?
Co1 O4 C7 C2 -4.4(6) . . . . ?
Co2 O4 C7 C2 157.7(3) 2_566 . . . ?
C3 C2 C7 O5 50.2(5) . . . . ?
C1 C2 C7 O5 -131.0(5) . . . . ?
C3 C2 C7 O4 -126.9(5) . . . . ?
C1 C2 C7 O4 52.0(6) . . . . ?
Co1 O7 C8 O6 21.3(7) 1_455 . . . ?
Co1 O7 C8 C4 -158.4(3) 1_455 . . . ?
Co2 O6 C8 O7 -10.4(7) 2_466 . . . ?
Co2 O6 C8 C4 169.2(3) 2_466 . . . ?
C3 C4 C8 O7 171.8(4) . . . . ?
C5 C4 C8 O7 -5.9(6) . . . . ?
C3 C4 C8 O6 -7.9(6) . . . . ?
C5 C4 C8 O6 174.3(4) . . . . ?
Co3 O8 C9 O9 -143.6(4) 1_455 . . . ?
Co3 O8 C9 C5 45.1(6) 1_455 . . . ?
C6 C5 C9 O9 -76.8(5) . . . . ?
C4 C5 C9 O9 103.3(5) . . . . ?
C6 C5 C9 O8 94.7(5) . . . . ?
C4 C5 C9 O8 -85.2(5) . . . . ?
C12 N2 C10 N1 -1.3(6) . . . . ?
C13 N2 C10 N1 -177.9(5) . . . . ?
C11 N1 C10 N2 1.3(6) . . . . ?
Co3 N1 C10 N2 174.9(3) . . . . ?
C10 N1 C11 C12 -0.8(6) . . . . ?
Co3 N1 C11 C12 -173.3(4) . . . . ?
N1 C11 C12 N2 0.0(6) . . . . ?
C10 N2 C12 C11 0.7(6) . . . . ?
C13 N2 C12 C11 177.3(5) . . . . ?
C10 N2 C13 C14 -141.6(5) . . . . ?
C12 N2 C13 C14 42.5(8) . . . . ?
N2 C13 C14 C15 -101.5(7) . . . . ?
N2 C13 C14 C19 77.6(7) . . . . ?
C19 C14 C15 C16 -1.4(11) . . . . ?
C13 C14 C15 C16 177.7(7) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 0.0(13) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C15 C14 C19 C18 1.6(9) . . . . ?
C13 C14 C19 C18 -177.5(6) . . . . ?
C15 C14 C19 C20 -174.0(6) . . . . ?
C13 C14 C19 C20 6.9(9) . . . . ?
C17 C18 C19 C14 -1.1(10) . . . . ?
C17 C18 C19 C20 174.8(7) . . . . ?
C21 N3 C20 C19 164.2(5) . . . . ?
C22 N3 C20 C19 -25.5(8) . . . . ?
C14 C19 C20 N3 -83.3(7) . . . . ?
C18 C19 C20 N3 101.1(6) . . . . ?
C23 N4 C21 N3 -0.2(6) . . . . ?
Co2 N4 C21 N3 -171.2(3) 2_556 . . . ?
C22 N3 C21 N4 0.5(6) . . . . ?
C20 N3 C21 N4 172.7(5) . . . . ?
C21 N3 C22 C23 -0.6(6) . . . . ?
C20 N3 C22 C23 -172.2(5) . . . . ?
N3 C22 C23 N4 0.5(7) . . . . ?
C21 N4 C23 C22 -0.2(6) . . . . ?
Co2 N4 C23 C22 170.2(4) 2_556 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H10 O9 0.93 2.59 3.278(7) 131.0 2_556
C21 H10 O6 0.93 2.48 2.939(6) 110.9 1_645
C20 H13A O9 0.97 2.38 3.261(7) 150.1 2_556
C6 H6 O1 0.93 2.48 2.940(6) 110.8 .
O2W H2WB O2 0.85 2.32 2.816(5) 117.8 .
O2W H2WB O1 0.85 2.46 3.306(5) 179.7 .
O2W H2WA O9 0.85 1.87 2.705(5) 168.4 1_655
O2W H2WA O8 0.85 2.58 3.203(5) 131.0 1_655
O1W H1WB O5 0.85 1.72 2.557(6) 168.0 2_566
O1W H1WA O2W 0.85 2.38 2.958(6) 125.5 .

_refine_diff_density_max         0.738
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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 
# 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 1404411'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C46 H40 Co5 N8 O22 P2), 14(H O0.50), 2(H2 O)'
_chemical_formula_sum            'C92 H110 Co10 N16 O59 P4'
_chemical_formula_weight         3097.13

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   10.1032(8)
_cell_length_b                   9.2299(7)
_cell_length_c                   31.773(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.486(2)
_cell_angle_gamma                90
_cell_volume                     2826.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      2.206
_cell_measurement_theta_max      27.298

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.596
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22316
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.344
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10808
_reflns_number_gt                9146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+6.0557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10808
_refine_ls_number_parameters     824
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Co4 Co 0.09958(12) -0.09649(12) 0.21953(3) 0.0139(3) Uani 1 1 d . . . . .
Co5 Co 0.67981(11) 0.15545(12) 1.09389(4) 0.0133(3) Uani 1 1 d . . . . .
Co1 Co 1.11460(16) 0.01311(12) 0.62488(5) 0.0102(2) Uani 1 1 d . . . . .
Co3 Co 0.54788(11) 0.17972(12) 0.65698(4) 0.0130(3) Uani 1 1 d . . . . .
Co2 Co 0.13184(11) -0.07046(12) 0.52967(3) 0.0129(3) Uani 1 1 d . . . . .
P1 P 0.8289(2) 0.1315(2) 0.62781(7) 0.0117(5) Uani 1 1 d . . . . .
P2 P 0.3998(2) -0.1059(2) 0.62170(7) 0.0110(5) Uani 1 1 d . . . . .
C1 C 0.8712(9) 0.3015(9) 0.6074(3) 0.0120(15) Uani 1 1 d . U . . .
C2 C 0.9253(10) 0.3232(9) 0.5720(3) 0.0122(14) Uani 1 1 d . U . . .
C3 C 0.9627(9) 0.4631(9) 0.5631(3) 0.0128(15) Uani 1 1 d . U . . .
H3 H 0.9938 0.4783 0.5381 0.015 Uiso 1 1 calc R U . . .
C4 C 0.9560(10) 0.5802(9) 0.5896(3) 0.0132(14) Uani 1 1 d . U . . .
C5 C 0.9056(9) 0.5584(9) 0.6253(3) 0.0127(14) Uani 1 1 d . U . . .
C6 C 0.8618(9) 0.4225(9) 0.6332(3) 0.0126(15) Uani 1 1 d . U . . .
H6 H 0.8239 0.4101 0.6569 0.015 Uiso 1 1 calc R U . . .
C7 C 0.9467(10) 0.2009(9) 0.5430(3) 0.0147(17) Uani 1 1 d . U . . .
C8 C 1.0080(9) 0.7261(9) 0.5812(3) 0.0136(17) Uani 1 1 d . U . . .
C9 C 0.8948(10) 0.6719(9) 0.6589(3) 0.0150(17) Uani 1 1 d . U . . .
C10 C 0.3566(9) -0.2764(9) 0.6415(3) 0.0121(15) Uani 1 1 d . U . . .
C11 C 0.3025(9) -0.2966(9) 0.6771(3) 0.0102(14) Uani 1 1 d . U . . .
C12 C 0.2630(9) -0.4328(8) 0.6864(3) 0.0103(14) Uani 1 1 d . U . . .
H12 H 0.2317 -0.4458 0.7115 0.012 Uiso 1 1 calc R U . . .
C13 C 0.2679(9) -0.5518(9) 0.6600(3) 0.0110(14) Uani 1 1 d . U . . .
C14 C 0.3214(9) -0.5320(9) 0.6241(3) 0.0114(14) Uani 1 1 d . U . . .
C15 C 0.3667(9) -0.3960(9) 0.6160(3) 0.0125(15) Uani 1 1 d . U . . .
H15 H 0.4056 -0.3842 0.5925 0.015 Uiso 1 1 calc R U . . .
C16 C 0.2841(10) -0.1739(8) 0.7069(3) 0.0115(16) Uani 1 1 d . U . . .
C17 C 0.2181(9) -0.6987(9) 0.6681(3) 0.0119(16) Uani 1 1 d . U . . .
C18 C 0.3353(10) -0.6477(8) 0.5921(3) 0.0123(18) Uani 1 1 d . . . . .
C19 C 0.5079(9) 0.2979(10) 0.7411(3) 0.0200(19) Uani 1 1 d . . . . .
H19 H 0.4677 0.2126 0.7487 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6123(10) 0.4492(9) 0.7105(3) 0.0186(19) Uani 1 1 d . . . . .
H20 H 0.6597 0.4877 0.6914 0.022 Uiso 1 1 calc R U . . .
C21 C 0.5840(9) 0.5227(10) 0.7429(3) 0.0236(19) Uani 1 1 d . . . . .
H21 H 0.6056 0.6211 0.7508 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4593(10) 0.4604(12) 0.7988(3) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.4077 0.3755 0.8047 0.041 Uiso 1 1 calc R U . . .
H22B H 0.3934 0.5423 0.7901 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5733(10) 0.4998(10) 0.8402(3) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.6265(14) 0.3976(9) 0.8722(4) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.5888 0.3025 0.8689 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7352(10) 0.4325(11) 0.9095(3) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.7886(10) 0.5699(11) 0.9148(3) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.8633 0.5936 0.9402 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7336(11) 0.6739(11) 0.8833(3) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.7706 0.7693 0.8873 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6257(11) 0.6418(11) 0.8458(3) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.5878 0.7143 0.8244 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7926(10) 0.3215(12) 0.9453(3) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.7804 0.2233 0.9322 0.043 Uiso 1 1 calc R U . . .
H29B H 0.8932 0.3384 0.9589 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7256(10) 0.2214(11) 1.0084(3) 0.024(2) Uani 1 1 d . . . . .
H30 H 0.7639 0.1279 1.0074 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6599(10) 0.4458(11) 0.9922(3) 0.026(2) Uani 1 1 d . . . . .
H31 H 0.6430 0.5379 0.9783 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6266(11) 0.4041(10) 1.0288(3) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.5818 0.4634 1.0448 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0028(12) -0.3700(10) 0.2578(3) 0.025(2) Uani 1 1 d . . . . .
H33 H 0.0442 -0.4311 0.2412 0.030 Uiso 1 1 calc R U . . .
C34 C -0.0675(14) -0.1817(12) 0.2850(4) 0.035(3) Uani 1 1 d . . . . .
H34 H -0.0845 -0.0836 0.2908 0.042 Uiso 1 1 calc R U . . .
C35 C -0.1032(13) -0.2999(12) 0.3054(4) 0.037(3) Uani 1 1 d . . . . .
H35 H -0.1497 -0.3001 0.3273 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0613(11) -0.5674(11) 0.3021(4) 0.029(2) Uani 1 1 d . . . . .
H36A H -0.0820 -0.6328 0.2762 0.035 Uiso 1 1 calc R U . . .
H36B H -0.1363 -0.5783 0.3160 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0747(9) -0.6104(9) 0.3346(3) 0.0235(19) Uani 1 1 d . . . . .
C38 C 0.1092(15) -0.5704(9) 0.3779(4) 0.0275(19) Uani 1 1 d . . . . .
H38 H 0.0449 -0.5151 0.3878 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1686(10) -0.6890(11) 0.3201(3) 0.032(2) Uani 1 1 d . . . . .
H39 H 0.1460 -0.7171 0.2900 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2955(10) -0.7269(11) 0.3492(3) 0.035(2) Uani 1 1 d . . . . .
H40 H 0.3598 -0.7809 0.3390 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3297(9) -0.6871(10) 0.3929(3) 0.028(2) Uani 1 1 d . . . . .
H41 H 0.4173 -0.7138 0.4126 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2375(10) -0.6087(10) 0.4084(3) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.2759(14) -0.5698(10) 0.4565(4) 0.033(3) Uani 1 1 d . . . . .
H43A H 0.2123 -0.6208 0.4699 0.039 Uiso 1 1 calc R U . . .
H43B H 0.3711 -0.6052 0.4712 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2134(11) -0.3534(10) 0.4940(3) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.1665 -0.4056 0.5110 0.026 Uiso 1 1 calc R U . . .
C45 C 0.3297(14) -0.3044(12) 0.4483(4) 0.034(3) Uani 1 1 d . . . . .
H45 H 0.3800 -0.3124 0.4275 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3027(13) -0.1825(11) 0.4668(4) 0.031(3) Uani 1 1 d . . . . .
H46 H 0.3301 -0.0884 0.4606 0.037 Uiso 1 1 calc R U . . .
N5 N 0.5623(8) 0.3080(8) 0.7089(3) 0.0179(17) Uani 1 1 d . . . . .
N6 N 0.5170(8) 0.4263(9) 0.7623(2) 0.0230(18) Uani 1 1 d . . . . .
N8 N 0.6668(8) 0.2657(8) 1.0390(2) 0.0174(17) Uani 1 1 d . . . . .
N7 N 0.7223(8) 0.3299(9) 0.9792(2) 0.0270(18) Uani 1 1 d . . . . .
N1 N -0.0028(9) -0.2277(8) 0.2546(3) 0.0211(19) Uani 1 1 d . . . . .
N2 N -0.0579(10) -0.4174(9) 0.2875(3) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.2301(9) -0.2116(8) 0.4959(2) 0.0180(18) Uani 1 1 d . . . . .
N3 N 0.2706(10) -0.4162(8) 0.4650(3) 0.025(2) Uani 1 1 d . . . . .
O1 O 0.7569(7) 0.0363(6) 0.5883(2) 0.0167(14) Uani 1 1 d . . . . .
O2 O 0.7395(7) 0.1611(6) 0.65723(19) 0.0148(14) Uani 1 1 d . . . . .
O3 O 0.9685(6) 0.0699(6) 0.65512(19) 0.0110(13) Uani 1 1 d . . . . .
O4 O 1.0149(7) 0.0884(6) 0.5604(2) 0.0121(13) Uani 1 1 d . . . . .
O5 O 0.9029(7) 0.2202(7) 0.5017(2) 0.0210(15) Uani 1 1 d . . . . .
O6 O 1.0406(7) 0.7461(6) 0.5462(2) 0.0158(14) Uani 1 1 d . . . . .
O7 O 1.0135(7) 0.8177(6) 0.61081(19) 0.0133(13) Uani 1 1 d . . . . .
O8 O 0.7841(7) 0.7514(6) 0.6487(2) 0.0178(15) Uani 1 1 d . . . . .
O9 O 0.9813(7) 0.6691(6) 0.6957(2) 0.0186(15) Uani 1 1 d . . . . .
O10 O 0.4888(7) -0.1370(6) 0.5919(2) 0.0181(15) Uani 1 1 d . . . . .
O11 O 0.4724(7) -0.0121(6) 0.66119(19) 0.0150(14) Uani 1 1 d . . . . .
O12 O 0.2595(7) -0.0438(6) 0.5943(2) 0.0134(13) Uani 1 1 d . . . . .
O13 O 0.2164(7) -0.0611(6) 0.68950(19) 0.0127(13) Uani 1 1 d . . . . .
O14 O 0.3349(8) -0.1912(6) 0.7471(2) 0.0218(15) Uani 1 1 d . . . . .
O15 O 0.1803(7) -0.7152(6) 0.70224(19) 0.0152(13) Uani 1 1 d . . . . .
O16 O 0.2176(7) -0.7933(6) 0.6406(2) 0.0180(15) Uani 1 1 d . . . . .
O17 O 0.4441(7) -0.7250(6) 0.6017(2) 0.0154(14) Uani 1 1 d . . . . .
O18 O 0.2474(7) -0.6497(6) 0.5550(2) 0.0183(15) Uani 1 1 d . . . . .
O1W O -0.0263(7) -0.0245(7) 0.4705(2) 0.0221(14) Uani 1 1 d . . . . .
H1WA H -0.0418 0.0610 0.4778 0.033 Uiso 1 1 d R U . . .
H1WB H -0.0118 -0.0222 0.4455 0.033 Uiso 1 1 d R U . . .
O2W O 0.2374(8) 0.1022(7) 0.5112(2) 0.0210(15) Uani 1 1 d . . . . .
H2WA H 0.2412 0.1888 0.5205 0.031 Uiso 1 1 d R U . . .
H2WB H 0.3171 0.0628 0.5192 0.031 Uiso 1 1 d R U . . .
O3W O -0.0079(9) 0.0780(6) 0.2365(2) 0.0260(17) Uani 1 1 d . . . . .
H3WA H 0.0205 0.1473 0.2239 0.039 Uiso 1 1 d R U . . .
H3WB H -0.0949 0.0854 0.2321 0.039 Uiso 1 1 d R U . . .
O4W O 0.2679(8) -0.0641(7) 0.2759(2) 0.0263(16) Uani 1 1 d . . . . .
H4WA H 0.2700 -0.0981 0.3009 0.039 Uiso 1 1 d R U . . .
H4WB H 0.2932 0.0237 0.2758 0.039 Uiso 1 1 d R U . . .
O5W O 0.5237(8) 0.1667(7) 0.5323(2) 0.0281(17) Uani 1 1 d . . . . .
H5WA H 0.5976 0.1173 0.5421 0.042 Uiso 1 1 d R U . . .
H5WB H 0.5385 0.2480 0.5220 0.042 Uiso 1 1 d R U . . .
O6W O 0.7099(12) 0.8569(11) 0.7198(4) 0.078(3) Uani 1 1 d . . . . .
H6WA H 0.6477 0.8976 0.6990 0.117 Uiso 1 1 d R U . . .
H6WB H 0.7102 0.7657 0.7162 0.117 Uiso 1 1 d R U . . .
O7W O 0.6194(8) 0.1758(11) 0.4611(2) 0.061(3) Uani 1 1 d . . . . .
H7WA H 0.6808 0.1471 0.4843 0.091 Uiso 1 1 d R U . . .
H7WB H 0.5421 0.1401 0.4614 0.091 Uiso 1 1 d R U . . .
O8W O 0.2457(10) 0.0871(9) 0.8602(2) 0.062(2) Uani 1 1 d . . . . .
H8WA H 0.2536 0.1788 0.8611 0.093 Uiso 1 1 d R U . . .
H8WB H 0.2009 0.0711 0.8785 0.093 Uiso 1 1 d R U . . .
O9W O 0.0322(10) 0.9474(10) 0.8892(3) 0.068(3) Uani 1 1 d . . . . .
H9WA H 0.0540 0.8598 0.8862 0.101 Uiso 1 1 d R U . . .
H9WB H -0.0067 0.9836 0.8639 0.101 Uiso 1 1 d R U . . .
O10W O 0.5271(15) 0.0373(13) 0.8967(5) 0.107(4) Uani 1 1 d . . . . .
H10A H 0.6007 0.0243 0.9180 0.161 Uiso 1 1 d R U . . .
H10B H 0.4673 0.0673 0.9086 0.161 Uiso 1 1 d R U . . .
O11W O 0.605(2) 0.936(2) 0.7779(7) 0.086(6) Uani 0.5 1 d . U P . .
H11D H 0.6612 0.8929 0.7669 0.103 Uiso 0.5 1 d R U P . .
H11B H 0.5189 0.9180 0.7723 0.129 Uiso 0.5 1 d R U P . .
O12W O 0.738(3) 0.033(2) 0.8499(8) 0.229(11) Uani 1 1 d . U . . .
H12B H 0.7194 0.0501 0.8739 0.344 Uiso 1 1 d R U . . .
H12C H 0.6761 -0.0228 0.8338 0.344 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co4 O15 2.063(6) 2_544 ?
Co4 O4W 2.087(7) . ?
Co4 O3 2.091(6) 2_454 ?
Co4 O3W 2.102(7) . ?
Co4 N1 2.114(8) . ?
Co4 O13 2.258(6) 2_554 ?
Co5 O10 1.919(7) 2 ?
Co5 O8 1.944(6) 2_565 ?
Co5 O1 1.964(6) 2 ?
Co5 N8 1.990(7) . ?
Co1 O16 2.053(6) 1_665 ?
Co1 O12 2.054(6) 1_655 ?
Co1 O7 2.054(6) 1_545 ?
Co1 O3 2.056(6) . ?
Co1 O4 2.110(6) . ?
Co1 O13 2.115(6) 1_655 ?
Co3 O2 1.941(7) . ?
Co3 O11 1.948(6) . ?
Co3 O17 1.961(6) 1_565 ?
Co3 N5 1.999(7) . ?
Co2 O6 2.070(6) 1_445 ?
Co2 O12 2.085(6) . ?
Co2 O2W 2.098(6) . ?
Co2 O1W 2.112(7) . ?
Co2 N4 2.115(7) . ?
Co2 O4 2.278(6) 1_455 ?
P1 O2 1.507(6) . ?
P1 O1 1.527(7) . ?
P1 O3 1.527(7) . ?
P1 C1 1.797(8) . ?
P2 O10 1.515(6) . ?
P2 O11 1.520(6) . ?
P2 O12 1.535(7) . ?
P2 C10 1.796(9) . ?
C1 C6 1.404(12) . ?
C1 C2 1.407(12) . ?
C2 C3 1.397(11) . ?
C2 C7 1.512(11) . ?
C3 C4 1.384(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(11) . ?
C4 C8 1.499(12) . ?
C5 C6 1.378(12) . ?
C5 C9 1.521(11) . ?
C6 H6 0.9500 . ?
C7 O5 1.265(11) . ?
C7 O4 1.277(11) . ?
C8 O7 1.254(10) . ?
C8 O6 1.264(10) . ?
C9 O9 1.232(12) . ?
C9 O8 1.295(11) . ?
C10 C15 1.390(11) . ?
C10 C11 1.411(11) . ?
C11 C12 1.377(11) . ?
C11 C16 1.523(11) . ?
C12 C13 1.393(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(11) . ?
C13 C17 1.495(11) . ?
C14 C15 1.387(12) . ?
C14 C18 1.511(11) . ?
C15 H15 0.9500 . ?
C16 O14 1.235(11) . ?
C16 O13 1.277(10) . ?
C17 O16 1.235(10) . ?
C17 O15 1.262(10) . ?
C18 O18 1.245(11) . ?
C18 O17 1.268(11) . ?
C19 N5 1.305(11) . ?
C19 N6 1.352(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.332(12) . ?
C20 N5 1.393(12) . ?
C20 H20 0.9500 . ?
C21 N6 1.371(12) . ?
C21 H21 0.9500 . ?
C22 N6 1.480(10) . ?
C22 C23 1.509(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.374(14) . ?
C23 C28 1.405(14) . ?
C24 C25 1.390(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(14) . ?
C25 C29 1.511(12) . ?
C26 C27 1.379(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N7 1.460(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N8 1.344(11) . ?
C30 N7 1.359(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(13) . ?
C31 N7 1.366(12) . ?
C31 H31 0.9500 . ?
C32 N8 1.350(12) . ?
C32 H32 0.9500 . ?
C33 N1 1.318(12) . ?
C33 N2 1.345(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(14) . ?
C34 N1 1.386(12) . ?
C34 H34 0.9500 . ?
C35 N2 1.366(14) . ?
C35 H35 0.9500 . ?
C36 N2 1.464(12) . ?
C36 C37 1.503(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.365(15) . ?
C37 C39 1.379(13) . ?
C38 C42 1.410(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.502(13) . ?
C43 N3 1.447(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N4 1.318(12) . ?
C44 N3 1.356(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.334(14) . ?
C45 N3 1.377(14) . ?
C45 H45 0.9500 . ?
C46 N4 1.370(12) . ?
C46 H46 0.9500 . ?
O1 Co5 1.964(6) 2_554 ?
O3 Co4 2.091(6) 2_655 ?
O4 Co2 2.278(6) 1_655 ?
O6 Co2 2.070(6) 1_665 ?
O7 Co1 2.054(6) 1_565 ?
O8 Co5 1.944(6) 2_564 ?
O10 Co5 1.919(7) 2_554 ?
O12 Co1 2.054(6) 1_455 ?
O13 Co1 2.115(6) 1_455 ?
O13 Co4 2.258(6) 2 ?
O15 Co4 2.063(6) 2_545 ?
O16 Co1 2.053(6) 1_445 ?
O17 Co3 1.961(6) 1_545 ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8505 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8498 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8495 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8497 . ?
O6W H6WA 0.8503 . ?
O6W H6WB 0.8496 . ?
O7W H7WA 0.8504 . ?
O7W H7WB 0.8503 . ?
O8W H8WA 0.8498 . ?
O8W H8WB 0.8502 . ?
O9W H9WA 0.8503 . ?
O9W H9WB 0.8499 . ?
O10W H10A 0.8502 . ?
O10W H10B 0.8497 . ?
O11W H11D 0.8502 . ?
O11W H11B 0.8500 . ?
O12W H12B 0.8501 . ?
O12W H12C 0.8501 . ?

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
O15 Co4 O4W 93.7(3) 2_544 . ?
O15 Co4 O3 91.3(2) 2_544 2_454 ?
O4W Co4 O3 159.3(2) . 2_454 ?
O15 Co4 O3W 171.9(3) 2_544 . ?
O4W Co4 O3W 91.2(3) . . ?
O3 Co4 O3W 86.4(3) 2_454 . ?
O15 Co4 N1 87.3(3) 2_544 . ?
O4W Co4 N1 91.8(3) . . ?
O3 Co4 N1 108.5(3) 2_454 . ?
O3W Co4 N1 86.1(3) . . ?
O15 Co4 O13 97.6(2) 2_544 2_554 ?
O4W Co4 O13 82.9(2) . 2_554 ?
O3 Co4 O13 76.6(2) 2_454 2_554 ?
O3W Co4 O13 89.5(2) . 2_554 ?
N1 Co4 O13 173.0(3) . 2_554 ?
O10 Co5 O8 109.7(3) 2 2_565 ?
O10 Co5 O1 109.8(3) 2 2 ?
O8 Co5 O1 111.0(3) 2_565 2 ?
O10 Co5 N8 102.5(3) 2 . ?
O8 Co5 N8 115.8(3) 2_565 . ?
O1 Co5 N8 107.7(3) 2 . ?
O16 Co1 O12 87.5(2) 1_665 1_655 ?
O16 Co1 O7 178.5(3) 1_665 1_545 ?
O12 Co1 O7 92.9(2) 1_655 1_545 ?
O16 Co1 O3 92.7(2) 1_665 . ?
O12 Co1 O3 179.6(3) 1_655 . ?
O7 Co1 O3 86.9(2) 1_545 . ?
O16 Co1 O4 90.5(2) 1_665 . ?
O12 Co1 O4 79.9(2) 1_655 . ?
O7 Co1 O4 91.0(2) 1_545 . ?
O3 Co1 O4 99.8(2) . . ?
O16 Co1 O13 89.0(2) 1_665 1_655 ?
O12 Co1 O13 99.7(2) 1_655 1_655 ?
O7 Co1 O13 89.5(2) 1_545 1_655 ?
O3 Co1 O13 80.6(2) . 1_655 ?
O4 Co1 O13 179.4(3) . 1_655 ?
O2 Co3 O11 109.3(3) . . ?
O2 Co3 O17 107.9(3) . 1_565 ?
O11 Co3 O17 110.7(3) . 1_565 ?
O2 Co3 N5 102.9(3) . . ?
O11 Co3 N5 114.5(3) . . ?
O17 Co3 N5 111.1(3) 1_565 . ?
O6 Co2 O12 92.1(2) 1_445 . ?
O6 Co2 O2W 174.6(3) 1_445 . ?
O12 Co2 O2W 88.3(2) . . ?
O6 Co2 O1W 96.6(3) 1_445 . ?
O12 Co2 O1W 158.6(2) . . ?
O2W Co2 O1W 84.9(3) . . ?
O6 Co2 N4 86.4(3) 1_445 . ?
O12 Co2 N4 109.0(3) . . ?
O2W Co2 N4 88.3(3) . . ?
O1W Co2 N4 91.0(3) . . ?
O6 Co2 O4 95.1(2) 1_445 1_455 ?
O12 Co2 O4 75.5(2) . 1_455 ?
O2W Co2 O4 90.2(2) . 1_455 ?
O1W Co2 O4 84.3(2) . 1_455 ?
N4 Co2 O4 175.2(3) . 1_455 ?
O2 P1 O1 112.9(4) . . ?
O2 P1 O3 109.8(3) . . ?
O1 P1 O3 112.6(3) . . ?
O2 P1 C1 108.5(4) . . ?
O1 P1 C1 108.2(4) . . ?
O3 P1 C1 104.5(4) . . ?
O10 P2 O11 113.2(4) . . ?
O10 P2 O12 109.7(4) . . ?
O11 P2 O12 112.9(4) . . ?
O10 P2 C10 107.7(4) . . ?
O11 P2 C10 108.5(4) . . ?
O12 P2 C10 104.2(4) . . ?
C6 C1 C2 117.6(7) . . ?
C6 C1 P1 114.8(6) . . ?
C2 C1 P1 127.2(6) . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 C7 118.1(7) . . ?
C1 C2 C7 122.8(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 C8 120.7(8) . . ?
C5 C4 C8 120.6(7) . . ?
C6 C5 C4 119.7(8) . . ?
C6 C5 C9 114.0(7) . . ?
C4 C5 C9 126.3(7) . . ?
C5 C6 C1 122.5(8) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
O5 C7 O4 122.6(8) . . ?
O5 C7 C2 117.2(8) . . ?
O4 C7 C2 120.1(8) . . ?
O7 C8 O6 126.6(8) . . ?
O7 C8 C4 114.3(7) . . ?
O6 C8 C4 119.1(7) . . ?
O9 C9 O8 124.1(8) . . ?
O9 C9 C5 118.1(8) . . ?
O8 C9 C5 117.0(9) . . ?
C15 C10 C11 118.4(8) . . ?
C15 C10 P2 115.1(6) . . ?
C11 C10 P2 126.2(6) . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 C16 116.6(7) . . ?
C10 C11 C16 123.3(7) . . ?
C11 C12 C13 121.7(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.5(7) . . ?
C12 C13 C17 122.5(7) . . ?
C14 C13 C17 119.1(7) . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 C18 114.4(7) . . ?
C13 C14 C18 126.0(7) . . ?
C14 C15 C10 121.7(8) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
O14 C16 O13 123.8(7) . . ?
O14 C16 C11 117.1(7) . . ?
O13 C16 C11 119.1(7) . . ?
O16 C17 O15 125.8(8) . . ?
O16 C17 C13 116.7(7) . . ?
O15 C17 C13 117.5(7) . . ?
O18 C18 O17 122.7(8) . . ?
O18 C18 C14 117.7(8) . . ?
O17 C18 C14 118.9(8) . . ?
N5 C19 N6 110.3(8) . . ?
N5 C19 H19 124.9 . . ?
N6 C19 H19 124.9 . . ?
C21 C20 N5 110.3(8) . . ?
C21 C20 H20 124.8 . . ?
N5 C20 H20 124.8 . . ?
C20 C21 N6 105.4(8) . . ?
C20 C21 H21 127.3 . . ?
N6 C21 H21 127.3 . . ?
N6 C22 C23 110.9(8) . . ?
N6 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 119.8(9) . . ?
C24 C23 C22 120.5(10) . . ?
C28 C23 C22 119.7(8) . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 C29 119.2(9) . . ?
C24 C25 C29 120.7(9) . . ?
C25 C26 C27 119.8(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.2(10) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 118.7(9) . . ?
C27 C28 H28 120.7 . . ?
C23 C28 H28 120.7 . . ?
N7 C29 C25 111.0(8) . . ?
N7 C29 H29A 109.4 . . ?
C25 C29 H29A 109.4 . . ?
N7 C29 H29B 109.4 . . ?
C25 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N8 C30 N7 110.1(8) . . ?
N8 C30 H30 125.0 . . ?
N7 C30 H30 125.0 . . ?
C32 C31 N7 107.0(8) . . ?
C32 C31 H31 126.5 . . ?
N7 C31 H31 126.5 . . ?
N8 C32 C31 109.9(9) . . ?
N8 C32 H32 125.1 . . ?
C31 C32 H32 125.1 . . ?
N1 C33 N2 111.1(9) . . ?
N1 C33 H33 124.4 . . ?
N2 C33 H33 124.4 . . ?
C35 C34 N1 109.4(9) . . ?
C35 C34 H34 125.3 . . ?
N1 C34 H34 125.3 . . ?
N2 C35 C34 105.5(9) . . ?
N2 C35 H35 127.3 . . ?
C34 C35 H35 127.3 . . ?
N2 C36 C37 111.3(8) . . ?
N2 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N2 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C39 119.2(9) . . ?
C38 C37 C36 121.7(10) . . ?
C39 C37 C36 119.1(8) . . ?
C37 C38 C42 121.8(10) . . ?
C37 C38 H38 119.1 . . ?
C42 C38 H38 119.1 . . ?
C37 C39 C40 120.1(8) . . ?
C37 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.6(9) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.5(9) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C38 117.8(9) . . ?
C41 C42 C43 119.4(9) . . ?
C38 C42 C43 122.8(9) . . ?
N3 C43 C42 114.3(8) . . ?
N3 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
N3 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N4 C44 N3 112.4(8) . . ?
N4 C44 H44 123.8 . . ?
N3 C44 H44 123.8 . . ?
C46 C45 N3 107.0(9) . . ?
C46 C45 H45 126.5 . . ?
N3 C45 H45 126.5 . . ?
C45 C46 N4 110.8(9) . . ?
C45 C46 H46 124.6 . . ?
N4 C46 H46 124.6 . . ?
C19 N5 C20 105.6(7) . . ?
C19 N5 Co3 131.5(7) . . ?
C20 N5 Co3 121.5(6) . . ?
C19 N6 C21 108.3(7) . . ?
C19 N6 C22 126.3(8) . . ?
C21 N6 C22 125.3(8) . . ?
C30 N8 C32 106.3(8) . . ?
C30 N8 Co5 123.4(6) . . ?
C32 N8 Co5 129.1(6) . . ?
C30 N7 C31 106.8(8) . . ?
C30 N7 C29 123.2(8) . . ?
C31 N7 C29 129.5(8) . . ?
C33 N1 C34 105.7(8) . . ?
C33 N1 Co4 126.5(7) . . ?
C34 N1 Co4 126.9(7) . . ?
C33 N2 C35 108.3(8) . . ?
C33 N2 C36 126.2(9) . . ?
C35 N2 C36 125.2(9) . . ?
C44 N4 C46 104.5(8) . . ?
C44 N4 Co2 124.2(6) . . ?
C46 N4 Co2 130.6(6) . . ?
C44 N3 C45 105.3(8) . . ?
C44 N3 C43 126.4(9) . . ?
C45 N3 C43 128.1(9) . . ?
P1 O1 Co5 123.2(4) . 2_554 ?
P1 O2 Co3 142.8(4) . . ?
P1 O3 Co1 120.0(3) . . ?
P1 O3 Co4 135.8(3) . 2_655 ?
Co1 O3 Co4 98.9(3) . 2_655 ?
C7 O4 Co1 136.6(5) . . ?
C7 O4 Co2 128.3(5) . 1_655 ?
Co1 O4 Co2 92.7(2) . 1_655 ?
C8 O6 Co2 126.6(5) . 1_665 ?
C8 O7 Co1 131.5(6) . 1_565 ?
C9 O8 Co5 132.0(6) . 2_564 ?
P2 O10 Co5 140.9(4) . 2_554 ?
P2 O11 Co3 124.3(4) . . ?
P2 O12 Co1 119.7(3) . 1_455 ?
P2 O12 Co2 135.0(4) . . ?
Co1 O12 Co2 100.3(3) 1_455 . ?
C16 O13 Co1 136.6(5) . 1_455 ?
C16 O13 Co4 128.5(5) . 2 ?
Co1 O13 Co4 92.2(2) 1_455 2 ?
C17 O15 Co4 125.2(5) . 2_545 ?
C17 O16 Co1 132.9(6) . 1_445 ?
C18 O17 Co3 131.3(6) . 1_545 ?
Co2 O1W H1WA 95.5 . . ?
Co2 O1W H1WB 122.7 . . ?
H1WA O1W H1WB 109.2 . . ?
Co2 O2W H2WA 126.1 . . ?
Co2 O2W H2WB 96.1 . . ?
H2WA O2W H2WB 111.0 . . ?
Co4 O3W H3WA 100.4 . . ?
Co4 O3W H3WB 127.4 . . ?
H3WA O3W H3WB 109.9 . . ?
Co4 O4W H4WA 122.4 . . ?
Co4 O4W H4WB 107.7 . . ?
H4WA O4W H4WB 115.5 . . ?
H5WA O5W H5WB 112.2 . . ?
H6WA O6W H6WB 111.4 . . ?
H7WA O7W H7WB 107.6 . . ?
H8WA O8W H8WB 102.4 . . ?
H9WA O9W H9WB 109.4 . . ?
H10A O10W H10B 105.1 . . ?
H11D O11W H11B 126.1 . . ?
H12B O12W H12C 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
O2 P1 C1 C6 22.3(8) . . . . ?
O1 P1 C1 C6 145.1(7) . . . . ?
O3 P1 C1 C6 -94.8(7) . . . . ?
O2 P1 C1 C2 -164.8(8) . . . . ?
O1 P1 C1 C2 -42.0(10) . . . . ?
O3 P1 C1 C2 78.1(9) . . . . ?
C6 C1 C2 C3 -2.0(13) . . . . ?
P1 C1 C2 C3 -174.8(7) . . . . ?
C6 C1 C2 C7 177.2(9) . . . . ?
P1 C1 C2 C7 4.5(14) . . . . ?
C1 C2 C3 C4 3.8(14) . . . . ?
C7 C2 C3 C4 -175.5(9) . . . . ?
C2 C3 C4 C5 -2.3(14) . . . . ?
C2 C3 C4 C8 174.9(9) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C8 C4 C5 C6 -178.2(8) . . . . ?
C3 C4 C5 C9 177.8(9) . . . . ?
C8 C4 C5 C9 0.6(15) . . . . ?
C4 C5 C6 C1 2.7(14) . . . . ?
C9 C5 C6 C1 -176.2(9) . . . . ?
C2 C1 C6 C5 -1.2(14) . . . . ?
P1 C1 C6 C5 172.4(7) . . . . ?
C3 C2 C7 O5 -48.3(12) . . . . ?
C1 C2 C7 O5 132.4(9) . . . . ?
C3 C2 C7 O4 127.0(9) . . . . ?
C1 C2 C7 O4 -52.2(13) . . . . ?
C3 C4 C8 O7 -170.8(9) . . . . ?
C5 C4 C8 O7 6.4(13) . . . . ?
C3 C4 C8 O6 9.6(13) . . . . ?
C5 C4 C8 O6 -173.3(9) . . . . ?
C6 C5 C9 O9 75.0(11) . . . . ?
C4 C5 C9 O9 -103.8(11) . . . . ?
C6 C5 C9 O8 -95.4(9) . . . . ?
C4 C5 C9 O8 85.8(12) . . . . ?
O10 P2 C10 C15 -21.3(8) . . . . ?
O11 P2 C10 C15 -144.2(7) . . . . ?
O12 P2 C10 C15 95.2(7) . . . . ?
O10 P2 C10 C11 165.0(8) . . . . ?
O11 P2 C10 C11 42.0(9) . . . . ?
O12 P2 C10 C11 -78.6(8) . . . . ?
C15 C10 C11 C12 1.0(13) . . . . ?
P2 C10 C11 C12 174.5(7) . . . . ?
C15 C10 C11 C16 -179.0(8) . . . . ?
P2 C10 C11 C16 -5.4(13) . . . . ?
C10 C11 C12 C13 -3.6(13) . . . . ?
C16 C11 C12 C13 176.4(8) . . . . ?
C11 C12 C13 C14 3.2(13) . . . . ?
C11 C12 C13 C17 -176.5(8) . . . . ?
C12 C13 C14 C15 -0.4(13) . . . . ?
C17 C13 C14 C15 179.4(8) . . . . ?
C12 C13 C14 C18 179.8(9) . . . . ?
C17 C13 C14 C18 -0.5(13) . . . . ?
C13 C14 C15 C10 -2.2(14) . . . . ?
C18 C14 C15 C10 177.7(9) . . . . ?
C11 C10 C15 C14 1.8(14) . . . . ?
P2 C10 C15 C14 -172.4(7) . . . . ?
C12 C11 C16 O14 52.3(12) . . . . ?
C10 C11 C16 O14 -127.8(10) . . . . ?
C12 C11 C16 O13 -126.7(9) . . . . ?
C10 C11 C16 O13 53.2(13) . . . . ?
C12 C13 C17 O16 174.6(8) . . . . ?
C14 C13 C17 O16 -5.1(12) . . . . ?
C12 C13 C17 O15 -5.3(13) . . . . ?
C14 C13 C17 O15 174.9(8) . . . . ?
C15 C14 C18 O18 -77.6(11) . . . . ?
C13 C14 C18 O18 102.2(10) . . . . ?
C15 C14 C18 O17 93.2(10) . . . . ?
C13 C14 C18 O17 -86.9(11) . . . . ?
N5 C20 C21 N6 0.8(10) . . . . ?
N6 C22 C23 C24 -96.8(11) . . . . ?
N6 C22 C23 C28 82.9(10) . . . . ?
C28 C23 C24 C25 -2.3(14) . . . . ?
C22 C23 C24 C25 177.4(9) . . . . ?
C23 C24 C25 C26 1.0(14) . . . . ?
C23 C24 C25 C29 178.9(9) . . . . ?
C24 C25 C26 C27 0.4(14) . . . . ?
C29 C25 C26 C27 -177.4(8) . . . . ?
C25 C26 C27 C28 -0.6(14) . . . . ?
C26 C27 C28 C23 -0.6(14) . . . . ?
C24 C23 C28 C27 2.1(13) . . . . ?
C22 C23 C28 C27 -177.6(8) . . . . ?
C26 C25 C29 N7 86.2(11) . . . . ?
C24 C25 C29 N7 -91.7(11) . . . . ?
N7 C31 C32 N8 0.1(12) . . . . ?
N1 C34 C35 N2 0.8(15) . . . . ?
N2 C36 C37 C38 79.1(12) . . . . ?
N2 C36 C37 C39 -99.2(11) . . . . ?
C39 C37 C38 C42 -0.8(14) . . . . ?
C36 C37 C38 C42 -179.1(9) . . . . ?
C38 C37 C39 C40 0.3(14) . . . . ?
C36 C37 C39 C40 178.6(9) . . . . ?
C37 C39 C40 C41 0.1(15) . . . . ?
C39 C40 C41 C42 0.1(15) . . . . ?
C40 C41 C42 C38 -0.6(15) . . . . ?
C40 C41 C42 C43 178.5(9) . . . . ?
C37 C38 C42 C41 1.0(14) . . . . ?
C37 C38 C42 C43 -178.1(9) . . . . ?
C41 C42 C43 N3 124.1(11) . . . . ?
C38 C42 C43 N3 -56.9(14) . . . . ?
N3 C45 C46 N4 1.3(14) . . . . ?
N6 C19 N5 C20 1.8(10) . . . . ?
N6 C19 N5 Co3 -164.4(6) . . . . ?
C21 C20 N5 C19 -1.7(11) . . . . ?
C21 C20 N5 Co3 166.3(6) . . . . ?
N5 C19 N6 C21 -1.4(10) . . . . ?
N5 C19 N6 C22 175.9(8) . . . . ?
C20 C21 N6 C19 0.3(10) . . . . ?
C20 C21 N6 C22 -177.1(8) . . . . ?
C23 C22 N6 C19 118.0(10) . . . . ?
C23 C22 N6 C21 -65.1(12) . . . . ?
N7 C30 N8 C32 -0.2(11) . . . . ?
N7 C30 N8 Co5 -168.5(6) . . . . ?
C31 C32 N8 C30 0.0(11) . . . . ?
C31 C32 N8 Co5 167.4(7) . . . . ?
N8 C30 N7 C31 0.3(11) . . . . ?
N8 C30 N7 C29 172.5(8) . . . . ?
C32 C31 N7 C30 -0.2(11) . . . . ?
C32 C31 N7 C29 -171.8(9) . . . . ?
C25 C29 N7 C30 161.9(9) . . . . ?
C25 C29 N7 C31 -27.7(14) . . . . ?
N2 C33 N1 C34 1.7(13) . . . . ?
N2 C33 N1 Co4 171.2(7) . . . . ?
C35 C34 N1 C33 -1.5(14) . . . . ?
C35 C34 N1 Co4 -171.0(8) . . . . ?
N1 C33 N2 C35 -1.2(13) . . . . ?
N1 C33 N2 C36 -174.8(9) . . . . ?
C34 C35 N2 C33 0.2(14) . . . . ?
C34 C35 N2 C36 173.9(11) . . . . ?
C37 C36 N2 C33 77.6(13) . . . . ?
C37 C36 N2 C35 -94.9(13) . . . . ?
N3 C44 N4 C46 -0.3(12) . . . . ?
N3 C44 N4 Co2 170.6(7) . . . . ?
C45 C46 N4 C44 -0.6(13) . . . . ?
C45 C46 N4 Co2 -170.8(8) . . . . ?
N4 C44 N3 C45 1.1(13) . . . . ?
N4 C44 N3 C43 177.1(10) . . . . ?
C46 C45 N3 C44 -1.4(13) . . . . ?
C46 C45 N3 C43 -177.3(11) . . . . ?
C42 C43 N3 C44 134.7(11) . . . . ?
C42 C43 N3 C45 -50.3(17) . . . . ?
O2 P1 O1 Co5 -55.7(5) . . . 2_554 ?
O3 P1 O1 Co5 69.3(5) . . . 2_554 ?
C1 P1 O1 Co5 -175.8(4) . . . 2_554 ?
O1 P1 O2 Co3 -28.5(7) . . . . ?
O3 P1 O2 Co3 -155.0(5) . . . . ?
C1 P1 O2 Co3 91.4(7) . . . . ?
O2 P1 O3 Co1 178.7(3) . . . . ?
O1 P1 O3 Co1 52.0(5) . . . . ?
C1 P1 O3 Co1 -65.1(4) . . . . ?
O2 P1 O3 Co4 -32.9(6) . . . 2_655 ?
O1 P1 O3 Co4 -159.6(4) . . . 2_655 ?
C1 P1 O3 Co4 83.3(5) . . . 2_655 ?
O5 C7 O4 Co1 176.5(6) . . . . ?
C2 C7 O4 Co1 1.5(13) . . . . ?
O5 C7 O4 Co2 19.6(13) . . . 1_655 ?
C2 C7 O4 Co2 -155.4(6) . . . 1_655 ?
O7 C8 O6 Co2 6.6(14) . . . 1_665 ?
C4 C8 O6 Co2 -173.8(6) . . . 1_665 ?
O6 C8 O7 Co1 -16.6(15) . . . 1_565 ?
C4 C8 O7 Co1 163.8(6) . . . 1_565 ?
O9 C9 O8 Co5 148.2(7) . . . 2_564 ?
C5 C9 O8 Co5 -42.0(11) . . . 2_564 ?
O11 P2 O10 Co5 27.9(7) . . . 2_554 ?
O12 P2 O10 Co5 155.0(5) . . . 2_554 ?
C10 P2 O10 Co5 -92.1(6) . . . 2_554 ?
O10 P2 O11 Co3 57.3(6) . . . . ?
O12 P2 O11 Co3 -68.1(5) . . . . ?
C10 P2 O11 Co3 176.9(4) . . . . ?
O10 P2 O12 Co1 -179.2(3) . . . 1_455 ?
O11 P2 O12 Co1 -51.9(5) . . . 1_455 ?
C10 P2 O12 Co1 65.7(4) . . . 1_455 ?
O10 P2 O12 Co2 31.5(6) . . . . ?
O11 P2 O12 Co2 158.8(4) . . . . ?
C10 P2 O12 Co2 -83.6(5) . . . . ?
O14 C16 O13 Co1 180.0(6) . . . 1_455 ?
C11 C16 O13 Co1 -1.1(13) . . . 1_455 ?
O14 C16 O13 Co4 -24.7(13) . . . 2 ?
C11 C16 O13 Co4 154.3(6) . . . 2 ?
O16 C17 O15 Co4 -2.8(14) . . . 2_545 ?
C13 C17 O15 Co4 177.1(5) . . . 2_545 ?
O15 C17 O16 Co1 20.2(15) . . . 1_445 ?
C13 C17 O16 Co1 -159.8(6) . . . 1_445 ?
O18 C18 O17 Co3 -145.6(7) . . . 1_545 ?
C14 C18 O17 Co3 44.0(11) . . . 1_545 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12W H12C O11W 0.85 1.75 2.45(3) 138.2 1_545
O12W H12B O10W 0.85 2.27 2.94(2) 135.4 .
O11W H11B O14 0.85 2.05 2.86(2) 158.1 1_565
O11W H11D O6W 0.85 1.74 2.50(3) 147.0 .
O10W H10B O8W 0.85 2.31 2.767(17) 113.9 .
O10W H10A O7W 0.85 2.27 2.788(16) 119.3 2
O9W H9WB O12W 0.85 2.53 2.97(3) 113.3 1_465
O8W H8WB O9W 0.85 2.16 2.891(12) 143.7 1_545
O7W H7WA O5 0.85 2.25 2.796(11) 122.3 .
O6W H6WA O11 0.85 2.00 2.829(13) 164.9 1_565
O5W H5WA O1 0.85 1.97 2.764(10) 155.2 .
O4W H4WB O14 0.85 1.91 2.687(9) 152.1 2_554
O4W H4WA O8W 0.85 1.97 2.762(9) 154.1 2_554
O3W H3WB O6W 0.85 1.97 2.803(15) 168.7 2_464
O3W H3WA O9 0.85 1.90 2.656(8) 147.2 2_464
O2W H2WB O5W 0.85 2.22 2.830(10) 128.6 .
O2W H2WA O18 0.85 1.84 2.666(8) 163.9 1_565
O1W H1WB O9W 0.85 2.09 2.907(10) 161.9 2_564
O1W H1WA O5 0.85 1.82 2.650(8) 165.8 1_455
O1W H1WA O4 0.85 2.53 2.951(8) 111.9 1_455
C44 H44 O6 0.95 2.39 2.896(11) 113.3 1_445
C33 H33 O15 0.95 2.50 2.975(11) 110.6 2_544
C33 H33 O9 0.95 2.60 3.361(12) 137.2 2_454

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_20110915F_0m
_database_code_depnum_ccdc_archive 'CCDC 1404412'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Co5 N8 O22 P2, 6(H2 O)'
_chemical_formula_sum            'C46 H52 Co5 N8 O28 P2'
_chemical_formula_weight         1521.54

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.247(4)
_cell_length_b                   9.970(5)
_cell_length_c                   15.025(8)
_cell_angle_alpha                100.151(9)
_cell_angle_beta                 91.372(9)
_cell_angle_gamma                91.776(9)
_cell_volume                     1362.2(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1580
_cell_measurement_theta_min      2.755
_cell_measurement_theta_max      25.383

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             773
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10459
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.377
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5323
_reflns_number_gt                3377
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5323
_refine_ls_number_parameters     403
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.996
_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 1.0000 1.0000 0.0000 0.0106(2) Uani 1 2 d S . P . .
Co2 Co 1.06792(6) 0.84395(6) -0.19347(4) 0.01289(15) Uani 1 1 d . . . . .
Co3 Co 0.82937(6) 0.61331(6) 0.06252(4) 0.01332(15) Uani 1 1 d . . . . .
P1 P 1.11377(11) 0.71019(11) -0.00617(8) 0.0121(3) Uani 1 1 d . . . . .
O1 O 1.1387(3) 0.5755(3) -0.06563(19) 0.0144(7) Uani 1 1 d . . . . .
O2 O 1.0508(3) 0.8082(3) -0.06195(18) 0.0113(7) Uani 1 1 d . . . . .
O3 O 1.0232(3) 0.6971(3) 0.07560(19) 0.0144(7) Uani 1 1 d . . . . .
O4 O 1.0840(3) 0.9976(3) 0.13207(18) 0.0129(7) Uani 1 1 d . . . . .
O5 O 1.2136(3) 0.9633(3) 0.2512(2) 0.0202(8) Uani 1 1 d . . . . .
O6 O 1.7432(3) 1.0448(3) 0.15950(19) 0.0145(6) Uani 1 1 d . U . . .
O7 O 1.8068(3) 0.9153(3) 0.03119(19) 0.0145(6) Uani 1 1 d . U . . .
O8 O 1.7245(3) 0.6297(3) -0.04902(19) 0.0151(7) Uani 1 1 d . . . . .
O9 O 1.6493(3) 0.7621(3) -0.14274(19) 0.0167(7) Uani 1 1 d . . . . .
O1W O 0.8907(3) 0.7111(3) -0.23268(19) 0.0175(7) Uani 1 1 d . . . . .
H1WA H 0.8077 0.7306 -0.2120 0.026 Uiso 1 1 d R U . . .
H1WB H 0.9142 0.6336 -0.2220 0.026 Uiso 1 1 d R U . . .
O2W O 1.0368(3) 0.9266(3) -0.31165(19) 0.0206(7) Uani 1 1 d . . . . .
H2WA H 0.9536 0.9607 -0.3074 0.031 Uiso 1 1 d R U . . .
H2WB H 1.0470 0.8786 -0.3636 0.031 Uiso 1 1 d R U . . .
O3W O 0.8362(3) 0.4491(3) 0.80709(19) 0.0246(8) Uani 1 1 d . . . . .
H3WA H 0.7858 0.4998 0.8448 0.037 Uiso 1 1 d R U . . .
H3WB H 0.8847 0.4033 0.8393 0.037 Uiso 1 1 d R U . . .
O4W O 0.8574(4) 0.2510(3) 0.6520(2) 0.0479(11) Uani 1 1 d . . . . .
H4WA H 0.8500 0.1793 0.6752 0.072 Uiso 1 1 d R U . . .
H4WB H 0.8530 0.3216 0.6928 0.072 Uiso 1 1 d R U . . .
O5W O 0.9330(4) 0.2556(4) 0.4753(2) 0.0502(11) Uani 1 1 d . . . . .
H5WA H 0.9182 0.3335 0.4620 0.075 Uiso 1 1 d R U . . .
H5WB H 0.9186 0.2557 0.5310 0.075 Uiso 1 1 d R U . . .
N1 N 0.7114(4) 0.6773(4) 0.1700(2) 0.0168(9) Uani 1 1 d . . . . .
N2 N 0.6264(4) 0.8099(4) 0.2871(2) 0.0192(9) Uani 1 1 d . . . . .
N3 N 0.3978(4) 0.5990(4) 0.6844(2) 0.0186(9) Uani 1 1 d . . . . .
N4 N 0.1997(4) 0.6873(3) 0.7435(2) 0.0165(9) Uani 1 1 d . . . . .
C1 C 1.2868(4) 0.7839(4) 0.0343(3) 0.0093(8) Uani 1 1 d . U . . .
C2 C 1.3120(4) 0.8910(4) 0.1079(3) 0.0115(8) Uani 1 1 d . U . . .
C3 C 1.4536(4) 0.9406(4) 0.1261(3) 0.0111(8) Uani 1 1 d . U . . .
H3 H 1.4730 1.0092 0.1779 0.013 Uiso 1 1 calc R U . . .
C4 C 1.5677(4) 0.8950(4) 0.0724(3) 0.0117(7) Uani 1 1 d . U . . .
C5 C 1.5412(4) 0.7893(4) -0.0011(3) 0.0111(8) Uani 1 1 d . U . . .
C6 C 1.4023(4) 0.7349(4) -0.0184(3) 0.0122(9) Uani 1 1 d . U . . .
H6 H 1.3848 0.6617 -0.0676 0.015 Uiso 1 1 calc R U . . .
C7 C 1.1943(4) 0.9528(4) 0.1685(3) 0.0121(9) Uani 1 1 d . U . . .
C8 C 1.7171(4) 0.9571(4) 0.0890(3) 0.0126(6) Uani 1 1 d . U . . .
C9 C 1.6498(4) 0.7290(4) -0.0680(3) 0.0137(10) Uani 1 1 d . . . . .
C10 C 0.7423(5) 0.7799(5) 0.2365(3) 0.0196(11) Uani 1 1 d . . . . .
H10 H 0.8341 0.8262 0.2471 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5691(5) 0.6399(5) 0.1791(3) 0.0201(11) Uani 1 1 d . . . . .
H11 H 0.5164 0.5680 0.1407 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5160(5) 0.7215(4) 0.2511(3) 0.0193(11) Uani 1 1 d . . . . .
H12 H 0.4205 0.7181 0.2726 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6201(6) 0.9155(5) 0.3683(3) 0.0287(12) Uani 1 1 d . . . . .
H13A H 0.5377 0.9747 0.3623 0.034 Uiso 1 1 calc R U . . .
H13B H 0.7103 0.9729 0.3757 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6016(5) 0.8478(4) 0.4499(3) 0.0224(11) Uani 1 1 d . . . . .
C15 C 0.4650(5) 0.8051(5) 0.4698(3) 0.0255(12) Uani 1 1 d . . . . .
H15 H 0.3830 0.8305 0.4381 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4465(5) 0.7255(5) 0.5354(3) 0.0253(12) Uani 1 1 d . . . . .
H16 H 0.3519 0.6944 0.5473 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5636(5) 0.6908(4) 0.5839(3) 0.0182(10) Uani 1 1 d . . . . .
C18 C 0.7022(5) 0.7396(5) 0.5666(3) 0.0255(12) Uani 1 1 d . . . . .
H18 H 0.7840 0.7196 0.6008 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7190(5) 0.8167(5) 0.4998(3) 0.0272(12) Uani 1 1 d . . . . .
H19 H 0.8130 0.8490 0.4879 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5453(4) 0.5994(4) 0.6526(3) 0.0208(11) Uani 1 1 d . . . . .
H20A H 0.5697 0.5054 0.6254 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6131 0.6308 0.7046 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3406(5) 0.7044(4) 0.7390(3) 0.0183(11) Uani 1 1 d . . . . .
H21 H 0.3951 0.7815 0.7702 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2859(5) 0.5107(4) 0.6513(3) 0.0203(11) Uani 1 1 d . . . . .
H22 H 0.2918 0.4273 0.6101 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1659(5) 0.5648(5) 0.6884(3) 0.0222(11) Uani 1 1 d . . . . .
H23 H 0.0713 0.5243 0.6780 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.047(3) . ?
Co1 O2 2.047(3) 2_775 ?
Co1 O7 2.052(3) 2_875 ?
Co1 O7 2.052(3) 1_455 ?
Co1 O4 2.118(3) 2_775 ?
Co1 O4 2.118(3) . ?
Co2 O6 2.044(3) 2_875 ?
Co2 O2 2.078(3) . ?
Co2 O1W 2.081(3) . ?
Co2 O2W 2.102(3) . ?
Co2 N4 2.115(3) 1_654 ?
Co2 O4 2.237(3) 2_775 ?
Co3 O1 1.923(3) 2_765 ?
Co3 O3 1.945(3) . ?
Co3 O8 1.950(3) 1_455 ?
Co3 N1 1.992(3) . ?
P1 O1 1.504(3) . ?
P1 O2 1.516(3) . ?
P1 O3 1.525(3) . ?
P1 C1 1.787(4) . ?
O1 Co3 1.923(3) 2_765 ?
O4 C7 1.276(5) . ?
O4 Co2 2.237(3) 2_775 ?
O5 C7 1.237(5) . ?
O6 C8 1.263(5) . ?
O6 Co2 2.044(3) 2_875 ?
O7 C8 1.243(5) . ?
O7 Co1 2.052(3) 1_655 ?
O8 C9 1.292(5) . ?
O8 Co3 1.950(3) 1_655 ?
O9 C9 1.225(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8487 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
N1 C10 1.317(5) . ?
N1 C11 1.374(5) . ?
N2 C10 1.340(5) . ?
N2 C12 1.365(5) . ?
N2 C13 1.468(5) . ?
N3 C21 1.345(5) . ?
N3 C22 1.363(5) . ?
N3 C20 1.456(5) . ?
N4 C21 1.313(5) . ?
N4 C23 1.372(5) . ?
N4 Co2 2.115(3) 1_456 ?
C1 C6 1.393(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.512(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 C8 1.493(5) . ?
C5 C6 1.380(5) . ?
C5 C9 1.501(5) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.346(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.510(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.377(6) . ?
C14 C19 1.378(6) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(6) . ?
C17 C20 1.502(6) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C22 C23 1.338(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
O2 Co1 O2 180.00(13) . 2_775 ?
O2 Co1 O7 93.01(11) . 2_875 ?
O2 Co1 O7 86.99(11) 2_775 2_875 ?
O2 Co1 O7 86.99(11) . 1_455 ?
O2 Co1 O7 93.01(11) 2_775 1_455 ?
O7 Co1 O7 180.0 2_875 1_455 ?
O2 Co1 O4 80.29(10) . 2_775 ?
O2 Co1 O4 99.71(10) 2_775 2_775 ?
O7 Co1 O4 90.59(11) 2_875 2_775 ?
O7 Co1 O4 89.41(11) 1_455 2_775 ?
O2 Co1 O4 99.71(10) . . ?
O2 Co1 O4 80.29(10) 2_775 . ?
O7 Co1 O4 89.41(11) 2_875 . ?
O7 Co1 O4 90.59(11) 1_455 . ?
O4 Co1 O4 180.0 2_775 . ?
O6 Co2 O2 90.98(11) 2_875 . ?
O6 Co2 O1W 173.24(11) 2_875 . ?
O2 Co2 O1W 89.44(11) . . ?
O6 Co2 O2W 92.39(11) 2_875 . ?
O2 Co2 O2W 161.71(10) . . ?
O1W Co2 O2W 89.30(11) . . ?
O6 Co2 N4 85.93(13) 2_875 1_654 ?
O2 Co2 N4 104.22(12) . 1_654 ?
O1W Co2 N4 87.43(13) . 1_654 ?
O2W Co2 N4 93.95(13) . 1_654 ?
O6 Co2 O4 97.69(11) 2_875 2_775 ?
O2 Co2 O4 76.90(10) . 2_775 ?
O1W Co2 O4 88.97(11) . 2_775 ?
O2W Co2 O4 84.84(11) . 2_775 ?
N4 Co2 O4 176.22(12) 1_654 2_775 ?
O1 Co3 O3 103.66(12) 2_765 . ?
O1 Co3 O8 109.88(12) 2_765 1_455 ?
O3 Co3 O8 114.89(12) . 1_455 ?
O1 Co3 N1 105.07(13) 2_765 . ?
O3 Co3 N1 111.74(14) . . ?
O8 Co3 N1 110.89(13) 1_455 . ?
O1 P1 O2 110.07(16) . . ?
O1 P1 O3 113.22(17) . . ?
O2 P1 O3 112.27(16) . . ?
O1 P1 C1 107.53(18) . . ?
O2 P1 C1 105.28(17) . . ?
O3 P1 C1 108.03(18) . . ?
P1 O1 Co3 142.73(19) . 2_765 ?
P1 O2 Co1 119.68(16) . . ?
P1 O2 Co2 136.43(16) . . ?
Co1 O2 Co2 98.87(11) . . ?
P1 O3 Co3 121.84(17) . . ?
C7 O4 Co1 137.8(3) . . ?
C7 O4 Co2 128.7(3) . 2_775 ?
Co1 O4 Co2 92.00(10) . 2_775 ?
C8 O6 Co2 126.7(3) . 2_875 ?
C8 O7 Co1 131.2(3) . 1_655 ?
C9 O8 Co3 129.7(3) . 1_655 ?
Co2 O1W H1WA 120.1 . . ?
Co2 O1W H1WB 106.7 . . ?
H1WA O1W H1WB 110.1 . . ?
Co2 O2W H2WA 105.4 . . ?
Co2 O2W H2WB 121.0 . . ?
H2WA O2W H2WB 111.1 . . ?
H3WA O3W H3WB 104.2 . . ?
H4WA O4W H4WB 110.4 . . ?
H5WA O5W H5WB 110.9 . . ?
C10 N1 C11 106.2(4) . . ?
C10 N1 Co3 127.4(3) . . ?
C11 N1 Co3 125.2(3) . . ?
C10 N2 C12 107.5(4) . . ?
C10 N2 C13 126.4(4) . . ?
C12 N2 C13 126.0(4) . . ?
C21 N3 C22 106.9(4) . . ?
C21 N3 C20 124.1(4) . . ?
C22 N3 C20 127.5(4) . . ?
C21 N4 C23 105.2(4) . . ?
C21 N4 Co2 122.3(3) . 1_456 ?
C23 N4 Co2 131.6(3) . 1_456 ?
C6 C1 C2 119.4(4) . . ?
C6 C1 P1 114.6(3) . . ?
C2 C1 P1 125.8(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 118.8(4) . . ?
C1 C2 C7 123.6(4) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C8 122.3(4) . . ?
C5 C4 C8 119.0(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C9 114.5(4) . . ?
C4 C5 C9 126.3(4) . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O5 C7 O4 123.5(4) . . ?
O5 C7 C2 118.0(4) . . ?
O4 C7 C2 118.4(4) . . ?
O7 C8 O6 125.4(4) . . ?
O7 C8 C4 115.9(4) . . ?
O6 C8 C4 118.7(4) . . ?
O9 C9 O8 122.5(4) . . ?
O9 C9 C5 118.7(4) . . ?
O8 C9 C5 118.0(4) . . ?
N1 C10 N2 110.6(4) . . ?
N1 C10 H10 124.7 . . ?
N2 C10 H10 124.7 . . ?
C12 C11 N1 109.1(4) . . ?
C12 C11 H11 125.5 . . ?
N1 C11 H11 125.5 . . ?
C11 C12 N2 106.6(4) . . ?
C11 C12 H12 126.7 . . ?
N2 C12 H12 126.7 . . ?
N2 C13 C14 109.0(4) . . ?
N2 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 C13 118.9(4) . . ?
C19 C14 C13 121.6(4) . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 C20 121.1(4) . . ?
C18 C17 C20 120.0(4) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C14 121.1(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
N3 C20 C17 111.6(3) . . ?
N3 C20 H20A 109.3 . . ?
C17 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C17 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 N3 111.4(4) . . ?
N4 C21 H21 124.3 . . ?
N3 C21 H21 124.3 . . ?
C23 C22 N3 106.5(4) . . ?
C23 C22 H22 126.8 . . ?
N3 C22 H22 126.8 . . ?
C22 C23 N4 110.0(4) . . ?
C22 C23 H23 125.0 . . ?
N4 C23 H23 125.0 . . ?

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
O2 P1 O1 Co3 -162.1(3) . . . 2_765 ?
O3 P1 O1 Co3 -35.5(3) . . . 2_765 ?
C1 P1 O1 Co3 83.7(3) . . . 2_765 ?
O1 P1 O2 Co1 178.63(16) . . . . ?
O3 P1 O2 Co1 51.5(2) . . . . ?
C1 P1 O2 Co1 -65.8(2) . . . . ?
O1 P1 O2 Co2 -32.4(3) . . . . ?
O3 P1 O2 Co2 -159.5(2) . . . . ?
C1 P1 O2 Co2 83.2(3) . . . . ?
O1 P1 O3 Co3 -58.0(2) . . . . ?
O2 P1 O3 Co3 67.4(2) . . . . ?
C1 P1 O3 Co3 -176.98(18) . . . . ?
O1 P1 C1 C6 22.0(4) . . . . ?
O2 P1 C1 C6 -95.3(3) . . . . ?
O3 P1 C1 C6 144.5(3) . . . . ?
O1 P1 C1 C2 -163.3(3) . . . . ?
O2 P1 C1 C2 79.3(4) . . . . ?
O3 P1 C1 C2 -40.8(4) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
P1 C1 C2 C3 -176.1(3) . . . . ?
C6 C1 C2 C7 179.2(4) . . . . ?
P1 C1 C2 C7 4.8(6) . . . . ?
C1 C2 C3 C4 3.8(6) . . . . ?
C7 C2 C3 C4 -177.1(4) . . . . ?
C2 C3 C4 C5 -3.3(6) . . . . ?
C2 C3 C4 C8 175.2(4) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C8 C4 C5 C6 -177.9(4) . . . . ?
C3 C4 C5 C9 178.3(4) . . . . ?
C8 C4 C5 C9 -0.3(6) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C9 C5 C6 C1 -176.6(4) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
P1 C1 C6 C5 174.3(3) . . . . ?
Co1 O4 C7 O5 -177.6(3) . . . . ?
Co2 O4 C7 O5 20.5(6) 2_775 . . . ?
Co1 O4 C7 C2 6.0(6) . . . . ?
Co2 O4 C7 C2 -155.8(3) 2_775 . . . ?
C3 C2 C7 O5 -50.1(5) . . . . ?
C1 C2 C7 O5 129.0(4) . . . . ?
C3 C2 C7 O4 126.4(4) . . . . ?
C1 C2 C7 O4 -54.5(6) . . . . ?
Co1 O7 C8 O6 -21.5(6) 1_655 . . . ?
Co1 O7 C8 C4 159.4(3) 1_655 . . . ?
Co2 O6 C8 O7 6.1(6) 2_875 . . . ?
Co2 O6 C8 C4 -174.8(3) 2_875 . . . ?
C3 C4 C8 O7 -173.7(4) . . . . ?
C5 C4 C8 O7 4.9(6) . . . . ?
C3 C4 C8 O6 7.1(6) . . . . ?
C5 C4 C8 O6 -174.3(4) . . . . ?
Co3 O8 C9 O9 142.7(3) 1_655 . . . ?
Co3 O8 C9 C5 -47.9(5) 1_655 . . . ?
C6 C5 C9 O9 75.4(5) . . . . ?
C4 C5 C9 O9 -102.3(5) . . . . ?
C6 C5 C9 O8 -94.4(5) . . . . ?
C4 C5 C9 O8 87.9(5) . . . . ?
C11 N1 C10 N2 -0.3(5) . . . . ?
Co3 N1 C10 N2 167.7(3) . . . . ?
C12 N2 C10 N1 0.2(5) . . . . ?
C13 N2 C10 N1 178.3(4) . . . . ?
C10 N1 C11 C12 0.3(5) . . . . ?
Co3 N1 C11 C12 -168.1(3) . . . . ?
N1 C11 C12 N2 -0.1(5) . . . . ?
C10 N2 C12 C11 0.0(5) . . . . ?
C13 N2 C12 C11 -178.1(4) . . . . ?
C10 N2 C13 C14 -111.3(5) . . . . ?
C12 N2 C13 C14 66.4(6) . . . . ?
N2 C13 C14 C15 -82.6(5) . . . . ?
N2 C13 C14 C19 91.4(5) . . . . ?
C19 C14 C15 C16 -3.6(7) . . . . ?
C13 C14 C15 C16 170.5(4) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C20 -177.4(4) . . . . ?
C16 C17 C18 C19 -2.3(7) . . . . ?
C20 C17 C18 C19 176.2(4) . . . . ?
C17 C18 C19 C14 0.5(7) . . . . ?
C15 C14 C19 C18 2.4(7) . . . . ?
C13 C14 C19 C18 -171.6(4) . . . . ?
C21 N3 C20 C17 -71.6(5) . . . . ?
C22 N3 C20 C17 92.8(5) . . . . ?
C16 C17 C20 N3 -21.9(6) . . . . ?
C18 C17 C20 N3 159.6(4) . . . . ?
C23 N4 C21 N3 -0.4(5) . . . . ?
Co2 N4 C21 N3 -170.7(3) 1_456 . . . ?
C22 N3 C21 N4 1.0(5) . . . . ?
C20 N3 C21 N4 168.2(4) . . . . ?
C21 N3 C22 C23 -1.2(5) . . . . ?
C20 N3 C22 C23 -167.7(4) . . . . ?
N3 C22 C23 N4 0.9(5) . . . . ?
C21 N4 C23 C22 -0.3(5) . . . . ?
Co2 N4 C23 C22 168.6(3) 1_456 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O6 0.95 2.30 2.830(5) 114.3 2_776
C20 H20B O9 0.99 2.44 3.319(5) 147.4 1_456
O5W H5WB O4W 0.85 1.93 2.770(5) 171.8 .
O4W H4WB O3W 0.85 1.96 2.791(5) 165.1 .
O4W H4WA O5 0.85 2.03 2.857(5) 163.9 2_766
O3W H3WB O3 0.85 1.95 2.799(4) 172.7 2_766
O3W H3WA O8 0.85 1.98 2.799(4) 163.2 1_456
O2W H2WB O5W 0.85 1.97 2.813(5) 171.7 2_765
O2W H2WA O5 0.85 1.89 2.701(4) 158.2 2_775
O1W H1WB O3W 0.85 2.08 2.814(4) 144.8 1_554
O1W H1WA O9 0.85 1.82 2.653(4) 166.1 1_455

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

