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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1059163'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H46 Co3 N10 O10 P2, 4(H2 O)'
_chemical_formula_sum            'C46 H54 Co3 N10 O14 P2'
_chemical_formula_weight         1209.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.437(3)
_cell_length_b                   11.2439(14)
_cell_length_c                   20.370(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.009(2)
_cell_angle_gamma                90
_cell_volume                     5362.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6570
_cell_measurement_theta_min      2.440
_cell_measurement_theta_max      28.005

_exptl_crystal_description       block
_exptl_crystal_colour            'pruple red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             2492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.049
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15543
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5247
_reflns_number_gt                4161
_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)+(0.1745P)²+29.2202P] 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         5247
_refine_ls_number_parameters     327
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2428
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.94543(3) 0.15528(7) -0.00436(4) 0.0450(3) Uani 1 1 d . U . . .
Co2 Co 1.0000 0.02554(8) 0.2500 0.0413(3) Uani 1 2 d S T P . .
P1 P 0.99344(9) -0.05757(14) 0.09994(8) 0.0589(5) Uani 1 1 d . U . . .
C1 C 0.9138(4) -0.0908(8) 0.0345(4) 0.0770(18) Uani 1 1 d . U . . .
H1A H 0.9089 -0.1753 0.0244 0.092 Uiso 1 1 calc R U . . .
H1B H 0.8877 -0.0666 0.0562 0.092 Uiso 1 1 calc R U . . .
C2 C 0.8390(3) 0.0002(9) -0.0732(5) 0.089(2) Uani 1 1 d . U . . .
H2 H 0.8194 -0.0561 -0.0538 0.107 Uiso 1 1 calc R U . . .
C3 C 0.8234(4) 0.1247(11) -0.0548(6) 0.112(3) Uani 1 1 d . U . . .
C4 C 0.8163(3) -0.0209(8) -0.1488(3) 0.117(2) Uani 1 1 d G U . . .
C5 C 0.7752(3) -0.1060(7) -0.1839(4) 0.123(2) Uani 1 1 d G U . . .
H5A H 0.7630 -0.1590 -0.1578 0.148 Uiso 1 1 calc R U . . .
C6 C 0.7525(3) -0.1119(8) -0.2579(4) 0.133(3) Uani 1 1 d G U . . .
H6A H 0.7251 -0.1688 -0.2814 0.159 Uiso 1 1 calc R U . . .
C7 C 0.7709(4) -0.0326(9) -0.2969(3) 0.141(3) Uani 1 1 d G U . . .
H7A H 0.7557 -0.0365 -0.3465 0.170 Uiso 1 1 calc R U . . .
C8 C 0.8119(4) 0.0524(8) -0.2619(4) 0.144(3) Uani 1 1 d G U . . .
H8A H 0.8242 0.1055 -0.2880 0.173 Uiso 1 1 calc R U . . .
C9 C 0.8346(3) 0.0583(8) -0.1878(4) 0.135(3) Uani 1 1 d G U . . .
H9A H 0.8621 0.1152 -0.1644 0.162 Uiso 1 1 calc R U . . .
C10 C 1.0257(3) 0.3701(6) 0.0598(3) 0.0545(14) Uani 1 1 d . . . . .
H10 H 1.0533 0.3445 0.0436 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9489(3) 0.3850(7) 0.0771(4) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.9120 0.3717 0.0744 0.088 Uiso 1 1 calc R U . . .
C12 C 0.9841(3) 0.4719(8) 0.1154(5) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.9766 0.5272 0.1446 0.097 Uiso 1 1 calc R U . . .
C13 C 1.0828(3) 0.5441(6) 0.1318(3) 0.0641(17) Uani 1 1 d . . . . .
H13A H 1.0741 0.6181 0.1053 0.077 Uiso 1 1 calc R U . . .
H13B H 1.1152 0.5080 0.1257 0.077 Uiso 1 1 calc R U . . .
C14 C 1.0983(3) 0.5698(5) 0.2096(3) 0.0545(14) Uani 1 1 d . . . . .
C15 C 1.0796(3) 0.6738(6) 0.2270(5) 0.0720(19) Uani 1 1 d . . . . .
H15 H 1.0580 0.7256 0.1910 0.086 Uiso 1 1 calc R U . . .
C16 C 1.0923(4) 0.7043(7) 0.2982(5) 0.081(2) Uani 1 1 d . . . . .
H16 H 1.0785 0.7747 0.3095 0.097 Uiso 1 1 calc R U . . .
C17 C 1.1249(4) 0.6295(7) 0.3504(4) 0.080(2) Uani 1 1 d . . . . .
H17 H 1.1343 0.6496 0.3980 0.096 Uiso 1 1 calc R U . . .
C18 C 1.1441(3) 0.5253(6) 0.3339(4) 0.0662(17) Uani 1 1 d . . . . .
H18 H 1.1668 0.4755 0.3705 0.079 Uiso 1 1 calc R U . . .
C19 C 1.1305(2) 0.4918(5) 0.2636(3) 0.0463(12) Uani 1 1 d . . . . .
C20 C 1.1525(3) 0.3738(5) 0.2495(4) 0.0564(14) Uani 1 1 d . . . . .
H20A H 1.1433 0.3658 0.1988 0.068 Uiso 1 1 calc R U . . .
H20B H 1.1938 0.3717 0.2740 0.068 Uiso 1 1 calc R U . . .
C21 C 1.0783(3) 0.2197(6) 0.2395(4) 0.0621(16) Uani 1 1 d . . . . .
H21 H 1.0536 0.2394 0.1933 0.075 Uiso 1 1 calc R U . . .
C22 C 1.1125(4) 0.1380(8) 0.3401(4) 0.082(2) Uani 1 1 d . . . . .
H22 H 1.1173 0.0884 0.3786 0.099 Uiso 1 1 calc R U . . .
C23 C 1.1495(4) 0.2234(8) 0.3394(5) 0.089(3) Uani 1 1 d . . . . .
H23 H 1.1836 0.2440 0.3766 0.107 Uiso 1 1 calc R U . . .
N1 N 0.9017(3) -0.0228(6) -0.0331(4) 0.0798(17) Uani 1 1 d . U . . .
H1C H 0.9154 -0.0630 -0.0612 0.096 Uiso 1 1 d R U . . .
N2 N 0.9760(2) 0.3190(4) 0.0428(2) 0.0519(12) Uani 1 1 d . . . . .
N3 N 1.0326(2) 0.4626(5) 0.1029(3) 0.0563(12) Uani 1 1 d . . . . .
N4 N 1.0680(2) 0.1351(4) 0.2776(3) 0.0491(11) Uani 1 1 d . . . . .
N5 N 1.1273(2) 0.2729(4) 0.2739(3) 0.0478(10) Uani 1 1 d . . . . .
O1 O 0.9946(2) 0.0681(4) 0.0829(2) 0.0688(13) Uani 1 1 d . . . . .
O2 O 0.99289(19) -0.0814(3) 0.17271(19) 0.0497(9) Uani 1 1 d . . . . .
O3 O 1.0181(3) -0.1509(4) 0.0728(3) 0.0796(17) Uani 1 1 d . . . . .
O4 O 0.8633(2) 0.2001(6) -0.0284(4) 0.106(2) Uani 1 1 d . U . . .
O5 O 0.7735(3) 0.1474(8) -0.0679(5) 0.139(3) Uani 1 1 d . U . . .
O1W O 0.7069(4) 0.0909(8) 0.0149(5) 0.141(3) Uani 1 1 d . . . . .
H1WA H 0.7423 0.0879 0.0234 0.169 Uiso 1 1 d R U . . .
H1WB H 0.6967 0.1631 0.0140 0.211 Uiso 1 1 d R U . . .
O2W O 0.6611(7) 0.8792(16) 0.0516(8) 0.223(6) Uani 1 1 d . . . . .
H2WB H 0.6719 0.8912 0.0962 0.334 Uiso 1 1 d R U . . .
H2WA H 0.6684 0.9403 0.0320 0.334 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
Co1 O3 1.954(5) 5_755 ?
Co1 O1 1.988(4) . ?
Co1 O4 2.014(5) . ?
Co1 N2 2.081(5) . ?
Co1 N1 2.254(7) . ?
Co2 O2 1.933(4) . ?
Co2 O2 1.933(4) 2_755 ?
Co2 N4 2.017(5) 2_755 ?
Co2 N4 2.017(5) . ?
P1 O3 1.439(5) . ?
P1 O1 1.458(5) . ?
P1 O2 1.512(3) . ?
P1 C1 1.977(9) . ?
C1 N1 1.497(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.438(11) . ?
C2 N1 1.502(10) . ?
C2 C3 1.540(13) . ?
C2 H2 0.9800 . ?
C3 O5 1.217(10) . ?
C3 O4 1.271(12) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N2 1.307(9) . ?
C10 N3 1.328(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.348(11) . ?
C11 N2 1.376(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.358(10) . ?
C12 H12 0.9300 . ?
C13 N3 1.495(9) . ?
C13 C14 1.502(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.362(10) . ?
C14 C19 1.395(8) . ?
C15 C16 1.400(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.510(8) . ?
C20 N5 1.482(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.313(8) . ?
C21 N4 1.317(8) . ?
C21 H21 0.9300 . ?
C22 N4 1.333(9) . ?
C22 C23 1.350(11) . ?
C22 H22 0.9300 . ?
C23 N5 1.348(9) . ?
C23 H23 0.9300 . ?
N1 H1C 0.8999 . ?
O3 Co1 1.954(5) 5_755 ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8500 . ?
O2W H2WB 0.8501 . ?
O2W H2WA 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 108.5(2) 5_755 . ?
O3 Co1 O4 124.7(3) 5_755 . ?
O1 Co1 O4 124.9(3) . . ?
O3 Co1 N2 99.0(2) 5_755 . ?
O1 Co1 N2 91.85(19) . . ?
O4 Co1 N2 93.2(2) . . ?
O3 Co1 N1 96.7(2) 5_755 . ?
O1 Co1 N1 82.4(2) . . ?
O4 Co1 N1 78.4(3) . . ?
N2 Co1 N1 164.4(2) . . ?
O2 Co2 O2 103.0(2) . 2_755 ?
O2 Co2 N4 110.85(18) . 2_755 ?
O2 Co2 N4 113.84(18) 2_755 2_755 ?
O2 Co2 N4 113.84(18) . . ?
O2 Co2 N4 110.85(18) 2_755 . ?
N4 Co2 N4 104.7(3) 2_755 . ?
O3 P1 O1 124.2(3) . . ?
O3 P1 O2 114.8(2) . . ?
O1 P1 O2 114.5(2) . . ?
O3 P1 C1 95.1(4) . . ?
O1 P1 C1 97.7(3) . . ?
O2 P1 C1 103.2(3) . . ?
N1 C1 P1 108.2(5) . . ?
N1 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C4 C2 N1 116.8(7) . . ?
C4 C2 C3 112.2(9) . . ?
N1 C2 C3 110.1(7) . . ?
C4 C2 H2 105.6 . . ?
N1 C2 H2 105.6 . . ?
C3 C2 H2 105.6 . . ?
O5 C3 O4 123.0(9) . . ?
O5 C3 C2 118.9(9) . . ?
O4 C3 C2 118.1(7) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 124.8(7) . . ?
C9 C4 C2 115.0(8) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
N2 C10 N3 112.5(6) . . ?
N2 C10 H10 123.7 . . ?
N3 C10 H10 123.7 . . ?
C12 C11 N2 109.5(7) . . ?
C12 C11 H11 125.3 . . ?
N2 C11 H11 125.3 . . ?
C11 C12 N3 106.4(6) . . ?
C11 C12 H12 126.8 . . ?
N3 C12 H12 126.8 . . ?
N3 C13 C14 111.4(5) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 119.4(6) . . ?
C15 C14 C13 117.8(6) . . ?
C19 C14 C13 122.8(6) . . ?
C14 C15 C16 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.4(6) . . ?
C18 C19 C20 118.3(6) . . ?
C14 C19 C20 123.3(6) . . ?
N5 C20 C19 111.5(5) . . ?
N5 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 N4 112.3(6) . . ?
N5 C21 H21 123.9 . . ?
N4 C21 H21 123.9 . . ?
N4 C22 C23 110.0(6) . . ?
N4 C22 H22 125.0 . . ?
C23 C22 H22 125.0 . . ?
N5 C23 C22 106.3(7) . . ?
N5 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C1 N1 C2 112.5(7) . . ?
C1 N1 Co1 108.2(5) . . ?
C2 N1 Co1 107.4(5) . . ?
C1 N1 H1C 109.6 . . ?
C2 N1 H1C 109.5 . . ?
Co1 N1 H1C 109.6 . . ?
C10 N2 C11 104.7(5) . . ?
C10 N2 Co1 131.3(4) . . ?
C11 N2 Co1 122.7(5) . . ?
C10 N3 C12 106.9(6) . . ?
C10 N3 C13 127.7(6) . . ?
C12 N3 C13 125.4(6) . . ?
C21 N4 C22 104.9(5) . . ?
C21 N4 Co2 128.5(4) . . ?
C22 N4 Co2 126.7(4) . . ?
C21 N5 C23 106.5(5) . . ?
C21 N5 C20 128.0(5) . . ?
C23 N5 C20 125.4(6) . . ?
P1 O1 Co1 128.8(3) . . ?
P1 O2 Co2 130.9(2) . . ?
P1 O3 Co1 133.8(3) . 5_755 ?
C3 O4 Co1 121.1(5) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WB O2W H2WA 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
C4 C2 C3 O5 65.9(16) . . . . ?
N1 C2 C3 O5 -162.2(11) . . . . ?
C4 C2 C3 O4 -112.0(11) . . . . ?
N1 C2 C3 O4 19.8(15) . . . . ?
N1 C2 C4 C5 116.6(9) . . . . ?
C3 C2 C4 C5 -115.0(9) . . . . ?
N1 C2 C4 C9 -68.9(10) . . . . ?
C3 C2 C4 C9 59.5(9) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 174.2(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 -174.8(8) . . . . ?
N2 C11 C12 N3 2.1(10) . . . . ?
N3 C13 C14 C15 -98.9(7) . . . . ?
N3 C13 C14 C19 80.9(8) . . . . ?
C19 C14 C15 C16 0.2(11) . . . . ?
C13 C14 C15 C16 -179.9(7) . . . . ?
C14 C15 C16 C17 1.6(13) . . . . ?
C15 C16 C17 C18 -1.4(14) . . . . ?
C16 C17 C18 C19 -0.6(13) . . . . ?
C17 C18 C19 C14 2.4(11) . . . . ?
C17 C18 C19 C20 -179.0(7) . . . . ?
C15 C14 C19 C18 -2.2(10) . . . . ?
C13 C14 C19 C18 178.0(6) . . . . ?
C15 C14 C19 C20 179.3(6) . . . . ?
C13 C14 C19 C20 -0.6(9) . . . . ?
C18 C19 C20 N5 65.0(8) . . . . ?
C14 C19 C20 N5 -116.5(7) . . . . ?
N4 C22 C23 N5 -0.9(12) . . . . ?
P1 C1 N1 C2 -156.4(5) . . . . ?
P1 C1 N1 Co1 -37.9(6) . . . . ?
C4 C2 N1 C1 -134.7(9) . . . . ?
C3 C2 N1 C1 95.9(10) . . . . ?
C4 C2 N1 Co1 106.4(8) . . . . ?
C3 C2 N1 Co1 -23.0(10) . . . . ?
N3 C10 N2 C11 0.7(7) . . . . ?
N3 C10 N2 Co1 -166.1(4) . . . . ?
C12 C11 N2 C10 -1.7(9) . . . . ?
C12 C11 N2 Co1 166.5(6) . . . . ?
N2 C10 N3 C12 0.6(8) . . . . ?
N2 C10 N3 C13 -178.3(5) . . . . ?
C11 C12 N3 C10 -1.6(9) . . . . ?
C11 C12 N3 C13 177.3(7) . . . . ?
C14 C13 N3 C10 -136.7(7) . . . . ?
C14 C13 N3 C12 44.6(9) . . . . ?
N5 C21 N4 C22 1.7(9) . . . . ?
N5 C21 N4 Co2 -179.2(4) . . . . ?
C23 C22 N4 C21 -0.4(11) . . . . ?
C23 C22 N4 Co2 -179.5(7) . . . . ?
N4 C21 N5 C23 -2.3(9) . . . . ?
N4 C21 N5 C20 -178.1(6) . . . . ?
C22 C23 N5 C21 1.9(11) . . . . ?
C22 C23 N5 C20 177.8(7) . . . . ?
C19 C20 N5 C21 84.6(8) . . . . ?
C19 C20 N5 C23 -90.4(9) . . . . ?
O3 P1 O1 Co1 79.3(6) . . . . ?
O2 P1 O1 Co1 -130.6(4) . . . . ?
C1 P1 O1 Co1 -22.2(5) . . . . ?
O3 P1 O2 Co2 147.0(4) . . . . ?
O1 P1 O2 Co2 -6.0(5) . . . . ?
C1 P1 O2 Co2 -110.9(4) . . . . ?
O1 P1 O3 Co1 -5.0(8) . . . 5_755 ?
O2 P1 O3 Co1 -155.0(5) . . . 5_755 ?
C1 P1 O3 Co1 97.9(6) . . . 5_755 ?
O5 C3 O4 Co1 177.7(10) . . . . ?
C2 C3 O4 Co1 -4.5(15) . . . . ?

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
O2W H2WA O1W 0.85 2.05 2.875(19) 162.1 1_565
O1W H1WB O5 0.85 2.38 3.107(12) 143.6 7_655
O1W H1WB O4 0.85 2.27 3.029(10) 149.4 7_655
O1W H1WA O5 0.85 2.38 2.891(15) 118.7 .
N1 H1C O1 0.90 2.50 3.216(9) 137.3 5_755
C23 H23 O5 0.93 2.45 3.312(10) 154.9 8_556

_refine_diff_density_max         2.433
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.146

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1414568'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 Co3 N10 O14 P2, 4(H2 O)'
_chemical_formula_sum            'C48 H66 Co3 N10 O18 P2'
_chemical_formula_weight         1309.83

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.015(6)
_cell_length_b                   18.465(8)
_cell_length_c                   10.743(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.399(7)
_cell_angle_gamma                90
_cell_volume                     2775(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1758
_cell_measurement_theta_min      2.206
_cell_measurement_theta_max      21.196

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX Duo'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22041
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5439
_reflns_number_gt                3304
_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)+(0.0693P)²+5.5999P] 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         5439
_refine_ls_number_parameters     367
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06078(5) 0.61886(4) 0.46569(8) 0.0199(2) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.5000 1.0000 0.0211(3) Uani 1 2 d S . P . .
P1 P 0.01147(11) 0.52935(8) 0.69755(15) 0.0195(4) Uani 1 1 d . . . . .
C1 C -0.0832(4) 0.5931(3) 0.6503(6) 0.0255(14) Uani 1 1 d . . . . .
H1A H -0.1443 0.5743 0.6734 0.031 Uiso 1 1 calc R U . . .
H1B H -0.0720 0.6389 0.6927 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1543(4) 0.6584(4) 0.4679(6) 0.0279(15) Uani 1 1 d . . . . .
H2 H -0.1349 0.7048 0.5060 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1491(4) 0.6671(4) 0.3272(6) 0.0326(16) Uani 1 1 d . . . . .
H3A H -0.1579 0.6197 0.2892 0.039 Uiso 1 1 calc R U . . .
H3B H -0.2025 0.6970 0.2970 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0580(5) 0.6999(3) 0.2812(6) 0.0262(15) Uani 1 1 d . . . . .
C5 C -0.2549(4) 0.6436(3) 0.5033(7) 0.0442(15) Uani 1 1 d D U . . .
C6 C -0.3038(5) 0.6911(4) 0.5725(8) 0.0567(16) Uani 1 1 d D U . . .
H6 H -0.2744 0.7343 0.5975 0.068 Uiso 1 1 calc R U . . .
C7 C -0.3943(5) 0.6775(5) 0.6064(9) 0.0670(18) Uani 1 1 d D U . . .
H7 H -0.4251 0.7113 0.6542 0.080 Uiso 1 1 calc R U . . .
C8 C -0.4398(6) 0.6152(4) 0.5712(9) 0.0704(18) Uani 1 1 d D U . . .
H8 H -0.5015 0.6057 0.5941 0.085 Uiso 1 1 calc R U . . .
C9 C -0.3923(5) 0.5673(5) 0.5016(9) 0.0743(19) Uani 1 1 d D U . . .
H9 H -0.4215 0.5238 0.4779 0.089 Uiso 1 1 calc R U . . .
C10 C -0.3027(5) 0.5821(4) 0.4660(9) 0.0653(17) Uani 1 1 d D U . . .
H10 H -0.2732 0.5494 0.4148 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2169(5) 0.4836(4) 1.0503(7) 0.0377(18) Uani 1 1 d . . . . .
H11 H 0.2246 0.5332 1.0398 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1554(5) 0.3791(4) 1.0597(6) 0.0346(16) Uani 1 1 d . . . . .
H12 H 0.1106 0.3419 1.0564 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2502(5) 0.3706(4) 1.0878(7) 0.0387(18) Uani 1 1 d . . . . .
H13 H 0.2822 0.3276 1.1076 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3910(5) 0.4564(4) 1.1035(8) 0.0444(19) Uani 1 1 d . . . . .
H14A H 0.4098 0.4479 1.1906 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3997 0.5075 1.0869 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4549(5) 0.4131(4) 1.0238(8) 0.0405(19) Uani 1 1 d . . . . .
C16 C 0.5399(5) 0.3862(5) 1.0753(8) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.5565 0.3939 1.1593 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6007(6) 0.3476(5) 1.0032(9) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.6592 0.3318 1.0387 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5772(6) 0.3326(4) 0.8830(9) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.4911(7) 0.3582(5) 0.8281(8) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.4741 0.3483 0.7448 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4304(6) 0.3994(5) 0.9002(8) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.3732 0.4174 0.8640 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6419(7) 0.2863(5) 0.8065(10) 0.069(3) Uani 1 1 d . . . . .
H21A H 0.6914 0.2651 0.8622 0.083 Uiso 1 1 calc R U . . .
H21B H 0.6045 0.2469 0.7691 0.083 Uiso 1 1 calc R U . . .
C22 C 0.7776(5) 0.3362(4) 0.6976(8) 0.0463(18) Uani 1 1 d . U . . .
H22 H 0.8234 0.3219 0.7587 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7153(6) 0.3689(6) 0.5297(10) 0.074(2) Uani 1 1 d . U . . .
H23 H 0.7048 0.3859 0.4485 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6462(6) 0.3405(6) 0.6015(10) 0.080(2) Uani 1 1 d . U . . .
H24 H 0.5821 0.3336 0.5771 0.096 Uiso 1 1 calc R U . . .
N1 N -0.0853(3) 0.6041(3) 0.5151(5) 0.0218(11) Uani 1 1 d . . . . .
H1 H -0.1064 0.5581 0.4775 0.026 Uiso 1 1 d R U . . .
N2 N 0.1353(4) 0.4503(3) 1.0370(5) 0.0302(13) Uani 1 1 d . . . . .
N3 N 0.2887(4) 0.4380(3) 1.0810(6) 0.0370(14) Uani 1 1 d . . . . .
N4 N 0.6870(4) 0.3255(4) 0.7086(6) 0.0497(16) Uani 1 1 d . U . . .
N5 N 0.8004(4) 0.3685(3) 0.5948(5) 0.0327(13) Uani 1 1 d . U . . .
O1 O -0.0295(3) 0.4539(2) 0.6795(4) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.0428(3) 0.5441(2) 0.8333(4) 0.0237(10) Uani 1 1 d . . . . .
O3 O 0.0915(3) 0.5445(2) 0.6102(4) 0.0219(9) Uani 1 1 d . . . . .
O4 O 0.0140(3) 0.7065(2) 0.3554(4) 0.0310(11) Uani 1 1 d . . . . .
O5 O -0.0613(3) 0.7182(3) 0.1693(4) 0.0385(12) Uani 1 1 d . . . . .
O1W O 0.0956(3) 0.7042(2) 0.6029(4) 0.0352(11) Uani 1 1 d . . . . .
H1WA H 0.0461 0.7290 0.6160 0.053 Uiso 1 1 d R U . . .
H1WB H 0.1222 0.6892 0.6713 0.053 Uiso 1 1 d R U . . .
O2W O -0.0575(3) 0.4050(2) 0.9058(4) 0.0321(11) Uani 1 1 d . . . . .
H2WA H -0.0632 0.4239 0.8336 0.048 Uiso 1 1 d R U . . .
H2WB H -0.0217 0.3682 0.8994 0.048 Uiso 1 1 d R U . . .
O3W O 0.2716(5) 0.5555(5) 0.7506(7) 0.119(3) Uani 1 1 d . . . . .
H3WA H 0.2208 0.5460 0.7062 0.179 Uiso 1 1 d R U . . .
H3WB H 0.2655 0.5949 0.7904 0.179 Uiso 1 1 d R U . . .
O4W O 0.1507(4) 0.6692(3) 0.8599(5) 0.0547(15) Uani 1 1 d . . . . .
H4WA H 0.1515 0.7100 0.8968 0.082 Uiso 1 1 d R U . . .
H4WB H 0.1141 0.6403 0.8961 0.082 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
Co1 O1 2.086(4) 3_566 ?
Co1 O4 2.088(4) . ?
Co1 O3 2.098(4) . ?
Co1 N5 2.101(5) 3_666 ?
Co1 N1 2.162(5) . ?
Co1 O1W 2.194(4) . ?
Co2 O2 2.088(4) 3_567 ?
Co2 O2 2.088(4) . ?
Co2 N2 2.123(5) 3_567 ?
Co2 N2 2.123(5) . ?
Co2 O2W 2.157(4) 3_567 ?
Co2 O2W 2.157(4) . ?
P1 O1 1.515(4) . ?
P1 O2 1.522(4) . ?
P1 O3 1.530(4) . ?
P1 C1 1.823(6) . ?
C1 N1 1.465(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.462(8) . ?
C2 C5 1.507(9) . ?
C2 C3 1.527(9) . ?
C2 H2 0.9800 . ?
C3 C4 1.522(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O5 1.247(7) . ?
C4 O4 1.255(7) . ?
C5 C6 1.360(4) . ?
C5 C10 1.366(3) . ?
C6 C7 1.363(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.358(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N2 1.299(8) . ?
C11 N3 1.338(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(9) . ?
C12 N2 1.363(8) . ?
C12 H12 0.9300 . ?
C13 N3 1.360(9) . ?
C13 H13 0.9300 . ?
C14 N3 1.479(8) . ?
C14 C15 1.506(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.376(11) . ?
C15 C16 1.376(10) . ?
C16 C17 1.383(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.343(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(12) . ?
C18 C21 1.522(11) . ?
C19 C20 1.407(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N4 1.452(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N4 1.296(9) . ?
C22 N5 1.311(9) . ?
C22 H22 0.9300 . ?
C23 N5 1.347(10) . ?
C23 C24 1.377(12) . ?
C23 H23 0.9300 . ?
C24 N4 1.285(11) . ?
C24 H24 0.9300 . ?
N1 H1 0.9800 . ?
N5 Co1 2.101(5) 3_666 ?
O1 Co1 2.086(4) 3_566 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8503 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 91.74(18) 3_566 . ?
O1 Co1 O3 99.00(16) 3_566 . ?
O4 Co1 O3 166.12(17) . . ?
O1 Co1 N5 89.85(19) 3_566 3_666 ?
O4 Co1 N5 90.20(19) . 3_666 ?
O3 Co1 N5 98.55(19) . 3_666 ?
O1 Co1 N1 86.71(18) 3_566 . ?
O4 Co1 N1 88.12(17) . . ?
O3 Co1 N1 83.77(16) . . ?
N5 Co1 N1 176.1(2) 3_666 . ?
O1 Co1 O1W 173.86(17) 3_566 . ?
O4 Co1 O1W 82.78(18) . . ?
O3 Co1 O1W 86.85(17) . . ?
N5 Co1 O1W 87.4(2) 3_666 . ?
N1 Co1 O1W 95.84(18) . . ?
O2 Co2 O2 180.0 3_567 . ?
O2 Co2 N2 91.73(18) 3_567 3_567 ?
O2 Co2 N2 88.27(18) . 3_567 ?
O2 Co2 N2 88.27(18) 3_567 . ?
O2 Co2 N2 91.73(18) . . ?
N2 Co2 N2 180.0 3_567 . ?
O2 Co2 O2W 91.88(16) 3_567 3_567 ?
O2 Co2 O2W 88.12(16) . 3_567 ?
N2 Co2 O2W 92.37(19) 3_567 3_567 ?
N2 Co2 O2W 87.63(19) . 3_567 ?
O2 Co2 O2W 88.12(16) 3_567 . ?
O2 Co2 O2W 91.88(16) . . ?
N2 Co2 O2W 87.63(19) 3_567 . ?
N2 Co2 O2W 92.37(19) . . ?
O2W Co2 O2W 180.00(13) 3_567 . ?
O1 P1 O2 111.9(2) . . ?
O1 P1 O3 112.1(2) . . ?
O2 P1 O3 112.0(2) . . ?
O1 P1 C1 107.1(3) . . ?
O2 P1 C1 108.4(3) . . ?
O3 P1 C1 105.0(3) . . ?
N1 C1 P1 109.7(4) . . ?
N1 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C5 113.5(5) . . ?
N1 C2 C3 110.2(5) . . ?
C5 C2 C3 111.6(5) . . ?
N1 C2 H2 107.0 . . ?
C5 C2 H2 107.0 . . ?
C3 C2 H2 107.0 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O5 C4 O4 124.6(6) . . ?
O5 C4 C3 116.0(6) . . ?
O4 C4 C3 119.4(6) . . ?
C6 C5 C10 116.3(7) . . ?
C6 C5 C2 122.0(6) . . ?
C10 C5 C2 121.7(5) . . ?
C5 C6 C7 122.2(7) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 120.7(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 117.9(8) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C10 120.9(8) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 121.9(7) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
N2 C11 N3 112.0(6) . . ?
N2 C11 H11 124.0 . . ?
N3 C11 H11 124.0 . . ?
C13 C12 N2 110.0(6) . . ?
C13 C12 H12 125.0 . . ?
N2 C12 H12 125.0 . . ?
C12 C13 N3 105.6(6) . . ?
C12 C13 H13 127.2 . . ?
N3 C13 H13 127.2 . . ?
N3 C14 C15 112.9(6) . . ?
N3 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.9(8) . . ?
C20 C15 C14 121.6(7) . . ?
C16 C15 C14 119.6(7) . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.6(8) . . ?
C17 C18 C21 121.0(9) . . ?
C19 C18 C21 119.4(9) . . ?
C18 C19 C20 119.2(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 120.4(8) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N4 C21 C18 114.2(7) . . ?
N4 C21 H21A 108.7 . . ?
C18 C21 H21A 108.7 . . ?
N4 C21 H21B 108.7 . . ?
C18 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N4 C22 N5 115.8(7) . . ?
N4 C22 H22 122.1 . . ?
N5 C22 H22 122.1 . . ?
N5 C23 C24 109.7(8) . . ?
N5 C23 H23 125.2 . . ?
C24 C23 H23 125.2 . . ?
N4 C24 C23 107.1(8) . . ?
N4 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
C2 N1 C1 114.4(5) . . ?
C2 N1 Co1 116.4(4) . . ?
C1 N1 Co1 107.3(3) . . ?
C2 N1 H1 105.9 . . ?
C1 N1 H1 106.1 . . ?
Co1 N1 H1 106.0 . . ?
C11 N2 C12 105.3(5) . . ?
C11 N2 Co2 126.0(5) . . ?
C12 N2 Co2 128.6(4) . . ?
C11 N3 C13 107.1(6) . . ?
C11 N3 C14 127.0(6) . . ?
C13 N3 C14 125.9(6) . . ?
C24 N4 C22 105.7(7) . . ?
C24 N4 C21 124.5(8) . . ?
C22 N4 C21 127.8(7) . . ?
C22 N5 C23 100.8(6) . . ?
C22 N5 Co1 126.0(5) . 3_666 ?
C23 N5 Co1 130.3(5) . 3_666 ?
P1 O1 Co1 138.6(3) . 3_566 ?
P1 O2 Co2 132.1(2) . . ?
P1 O3 Co1 116.6(2) . . ?
C4 O4 Co1 119.9(4) . . ?
Co1 O1W H1WA 110.2 . . ?
Co1 O1W H1WB 114.5 . . ?
H1WA O1W H1WB 110.7 . . ?
Co2 O2W H2WA 96.1 . . ?
Co2 O2W H2WB 118.8 . . ?
H2WA O2W H2WB 106.1 . . ?
H3WA O3W H3WB 110.7 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 N1 -84.7(4) . . . . ?
O2 P1 C1 N1 154.5(4) . . . . ?
O3 P1 C1 N1 34.6(5) . . . . ?
N1 C2 C3 C4 -67.4(7) . . . . ?
C5 C2 C3 C4 165.5(5) . . . . ?
C2 C3 C4 O5 -167.9(6) . . . . ?
C2 C3 C4 O4 12.4(9) . . . . ?
N1 C2 C5 C6 119.7(8) . . . . ?
C3 C2 C5 C6 -115.0(8) . . . . ?
N1 C2 C5 C10 -61.3(10) . . . . ?
C3 C2 C5 C10 64.0(10) . . . . ?
C10 C5 C6 C7 2.0(13) . . . . ?
C2 C5 C6 C7 -178.9(8) . . . . ?
C5 C6 C7 C8 -0.4(15) . . . . ?
C6 C7 C8 C9 0.0(15) . . . . ?
C7 C8 C9 C10 -1.4(16) . . . . ?
C8 C9 C10 C5 3.2(17) . . . . ?
C6 C5 C10 C9 -3.4(14) . . . . ?
C2 C5 C10 C9 177.5(9) . . . . ?
N2 C12 C13 N3 -0.5(8) . . . . ?
N3 C14 C15 C20 41.4(10) . . . . ?
N3 C14 C15 C16 -138.2(7) . . . . ?
C20 C15 C16 C17 1.8(12) . . . . ?
C14 C15 C16 C17 -178.6(7) . . . . ?
C15 C16 C17 C18 -3.0(13) . . . . ?
C16 C17 C18 C19 2.1(13) . . . . ?
C16 C17 C18 C21 -176.3(7) . . . . ?
C17 C18 C19 C20 -0.1(12) . . . . ?
C21 C18 C19 C20 178.3(7) . . . . ?
C16 C15 C20 C19 0.2(12) . . . . ?
C14 C15 C20 C19 -179.5(7) . . . . ?
C18 C19 C20 C15 -1.0(13) . . . . ?
C17 C18 C21 N4 -111.8(10) . . . . ?
C19 C18 C21 N4 69.9(11) . . . . ?
N5 C23 C24 N4 2.1(13) . . . . ?
C5 C2 N1 C1 -55.3(7) . . . . ?
C3 C2 N1 C1 178.6(5) . . . . ?
C5 C2 N1 Co1 178.5(4) . . . . ?
C3 C2 N1 Co1 52.5(6) . . . . ?
P1 C1 N1 C2 -175.8(4) . . . . ?
P1 C1 N1 Co1 -45.1(5) . . . . ?
N3 C11 N2 C12 -0.3(8) . . . . ?
N3 C11 N2 Co2 175.9(4) . . . . ?
C13 C12 N2 C11 0.5(8) . . . . ?
C13 C12 N2 Co2 -175.6(5) . . . . ?
N2 C11 N3 C13 0.0(9) . . . . ?
N2 C11 N3 C14 180.0(7) . . . . ?
C12 C13 N3 C11 0.3(8) . . . . ?
C12 C13 N3 C14 -179.7(7) . . . . ?
C15 C14 N3 C11 -125.2(8) . . . . ?
C15 C14 N3 C13 54.8(10) . . . . ?
C23 C24 N4 C22 -6.9(12) . . . . ?
C23 C24 N4 C21 -172.0(8) . . . . ?
N5 C22 N4 C24 10.2(11) . . . . ?
N5 C22 N4 C21 174.7(7) . . . . ?
C18 C21 N4 C24 -80.9(12) . . . . ?
C18 C21 N4 C22 117.3(10) . . . . ?
N4 C22 N5 C23 -8.4(10) . . . . ?
N4 C22 N5 Co1 -170.7(5) . . . 3_666 ?
C24 C23 N5 C22 3.5(11) . . . . ?
C24 C23 N5 Co1 164.7(7) . . . 3_666 ?
O2 P1 O1 Co1 -163.2(3) . . . 3_566 ?
O3 P1 O1 Co1 -36.4(4) . . . 3_566 ?
C1 P1 O1 Co1 78.2(4) . . . 3_566 ?
O1 P1 O2 Co2 -24.7(4) . . . . ?
O3 P1 O2 Co2 -151.6(3) . . . . ?
C1 P1 O2 Co2 93.1(4) . . . . ?
O1 P1 O3 Co1 109.7(3) . . . . ?
O2 P1 O3 Co1 -123.6(2) . . . . ?
C1 P1 O3 Co1 -6.2(3) . . . . ?
O5 C4 O4 Co1 -130.8(5) . . . . ?
C3 C4 O4 Co1 48.9(7) . . . . ?

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
O4W H4WB O2W 0.85 2.46 3.211(7) 147.5 3_567
O4W H4WB O2 0.85 2.13 2.767(7) 131.6 .
O4W H4WA O4 0.85 2.49 2.988(7) 118.5 4_576
O3W H3WB O4W 0.85 2.27 2.982(10) 140.8 .
O3W H3WA O3 0.85 2.03 2.870(8) 168.0 .
O2W H2WB O5 0.85 2.13 2.960(7) 164.4 3_566
O2W H2WA O1 0.85 1.83 2.644(6) 158.9 .
O1W H1WB O4W 0.85 2.08 2.895(7) 161.9 .
O1W H1WA O5 0.85 1.91 2.753(7) 172.0 4_576
N1 H1 O3 0.98 2.13 3.056(7) 156.7 3_566
C23 H23 O3W 0.93 2.44 3.334(13) 161.8 3_666
C2 H2 O5 0.98 2.44 3.352(8) 154.7 4_576
C1 H1B O5 0.97 2.65 3.503(8) 146.2 4_576

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.109

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1414569'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 Co3 N10 O14 P2, 5(H2 O)'
_chemical_formula_sum            'C48 H68 Co3 N10 O19 P2'
_chemical_formula_weight         1327.85

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6927(6)
_cell_length_b                   38.9262(15)
_cell_length_c                   10.7667(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.7880(10)
_cell_angle_gamma                90
_cell_volume                     5735.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3610
_cell_measurement_theta_min      2.428
_cell_measurement_theta_max      22.948

_exptl_crystal_description       block
_exptl_crystal_colour            'purple red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41588
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14291
_reflns_number_gt                7673
_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)+(0.0378P)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         14291
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47207(4) 0.68626(2) 0.34996(4) 0.02363(12) Uani 1 1 d . . . . .
Co2 Co 0.36598(4) 0.57108(2) 0.42379(4) 0.02400(12) Uani 1 1 d . . . . .
Co3 Co 0.41655(4) 0.63006(2) 0.88552(4) 0.02482(12) Uani 1 1 d . . . . .
P1 P 0.42249(7) 0.64344(2) 0.58187(8) 0.0233(2) Uani 1 1 d . . . . .
P2 P 0.40821(7) 0.61459(2) 0.18808(8) 0.0224(2) Uani 1 1 d . . . . .
C1 C 0.3262(3) 0.67340(9) 0.5381(3) 0.0306(9) Uani 1 1 d . . . . .
H1A H 0.2637 0.6645 0.5632 0.037 Uiso 1 1 calc R U . . .
H1B H 0.3374 0.6952 0.5799 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2527(3) 0.70445(9) 0.3567(3) 0.0308(9) Uani 1 1 d . . . . .
H2A H 0.2731 0.7266 0.3924 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2560(3) 0.70811(10) 0.2178(3) 0.0406(10) Uani 1 1 d . . . . .
H3A H 0.1997 0.7215 0.1899 0.049 Uiso 1 1 calc R U . . .
H3B H 0.2491 0.6854 0.1814 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3468(3) 0.72468(9) 0.1668(3) 0.0306(9) Uani 1 1 d . . . . .
C5 C 0.1508(3) 0.69733(9) 0.4018(3) 0.0315(9) Uani 1 1 d . . . . .
C6 C 0.1105(4) 0.71884(12) 0.4887(4) 0.0549(13) Uani 1 1 d . . . . .
H6A H 0.1441 0.7384 0.5149 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0212(4) 0.71134(18) 0.5364(5) 0.085(2) Uani 1 1 d . . . . .
H7A H -0.0054 0.7259 0.5949 0.102 Uiso 1 1 calc R U . . .
C8 C -0.0290(4) 0.6825(2) 0.4987(6) 0.092(2) Uani 1 1 d . . . . .
H8A H -0.0898 0.6776 0.5306 0.111 Uiso 1 1 calc R U . . .
C9 C 0.0113(4) 0.66093(16) 0.4129(5) 0.0776(18) Uani 1 1 d . . . . .
H9A H -0.0220 0.6412 0.3871 0.093 Uiso 1 1 calc R U . . .
C10 C 0.1006(3) 0.66847(12) 0.3658(4) 0.0513(12) Uani 1 1 d . . . . .
H10A H 0.1276 0.6537 0.3082 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5065(3) 0.58516(9) 0.2270(3) 0.0275(8) Uani 1 1 d . . . . .
H11A H 0.4941 0.5632 0.1872 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5675 0.5941 0.1972 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5871(3) 0.55465(9) 0.4030(3) 0.0285(9) Uani 1 1 d . . . . .
H12A H 0.5656 0.5325 0.3684 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5893(3) 0.55119(9) 0.5450(3) 0.0318(9) Uani 1 1 d . . . . .
H13A H 0.6470 0.5381 0.5699 0.038 Uiso 1 1 calc R U . . .
H13B H 0.5966 0.5740 0.5806 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5011(3) 0.53422(9) 0.6017(3) 0.0288(9) Uani 1 1 d . . . . .
C15 C 0.6894(3) 0.56132(10) 0.3580(3) 0.0338(9) Uani 1 1 d . . . . .
C16 C 0.7249(3) 0.59425(11) 0.3385(4) 0.0453(11) Uani 1 1 d . . . . .
H16A H 0.6856 0.6131 0.3545 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8179(3) 0.59930(14) 0.2956(4) 0.0592(14) Uani 1 1 d . . . . .
H17A H 0.8404 0.6215 0.2822 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8770(4) 0.57187(17) 0.2726(4) 0.0681(16) Uani 1 1 d . . . . .
H18A H 0.9396 0.5753 0.2439 0.082 Uiso 1 1 calc R U . . .
C19 C 0.8433(4) 0.53919(15) 0.2924(5) 0.0698(16) Uani 1 1 d . . . . .
H19A H 0.8834 0.5205 0.2772 0.084 Uiso 1 1 calc R U . . .
C20 C 0.7500(3) 0.53385(11) 0.3346(4) 0.0480(12) Uani 1 1 d . . . . .
H20A H 0.7280 0.5116 0.3474 0.058 Uiso 1 1 calc R U . . .
C21 C -0.3612(3) 0.71037(9) 1.1957(3) 0.0355(10) Uani 1 1 d . . . . .
H21A H -0.4060 0.7158 1.1320 0.043 Uiso 1 1 calc R U . . .
C22 C -0.2981(3) 0.69061(10) 1.3641(4) 0.0406(10) Uani 1 1 d . . . . .
H22A H -0.2910 0.6798 1.4408 0.049 Uiso 1 1 calc R U . . .
C23 C -0.2251(3) 0.70554(10) 1.3019(4) 0.0458(11) Uani 1 1 d . . . . .
H23A H -0.1595 0.7068 1.3269 0.055 Uiso 1 1 calc R U . . .
C24 C -0.2179(3) 0.73663(10) 1.0953(4) 0.0525(13) Uani 1 1 d . . . . .
H24A H -0.1659 0.7508 1.1312 0.063 Uiso 1 1 calc R U . . .
H24B H -0.2645 0.7517 1.0531 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1756(3) 0.71245(10) 1.0022(4) 0.0397(10) Uani 1 1 d . . . . .
C26 C -0.2192(3) 0.70828(12) 0.8868(4) 0.0519(12) Uani 1 1 d . . . . .
H26A H -0.2746 0.7210 0.8648 0.062 Uiso 1 1 calc R U . . .
C27 C -0.1820(4) 0.68556(13) 0.8038(5) 0.0647(15) Uani 1 1 d . . . . .
H27A H -0.2114 0.6832 0.7252 0.078 Uiso 1 1 calc R U . . .
C28 C -0.1016(4) 0.66619(12) 0.8357(5) 0.0617(14) Uani 1 1 d . . . . .
H28A H -0.0771 0.6507 0.7788 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0569(3) 0.66948(12) 0.9506(4) 0.0501(12) Uani 1 1 d . . . . .
C30 C -0.0938(3) 0.69305(11) 1.0335(4) 0.0450(11) Uani 1 1 d . . . . .
H30A H -0.0631 0.6959 1.1112 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0275(4) 0.64656(14) 0.9885(5) 0.0778(18) Uani 1 1 d . . . . .
H31A H 0.0394 0.6484 1.0776 0.093 Uiso 1 1 calc R U . . .
H31B H 0.0102 0.6229 0.9701 0.093 Uiso 1 1 calc R U . . .
C32 C 0.1971(3) 0.63521(11) 0.9251(4) 0.0491(12) Uani 1 1 d . . . . .
H32A H 0.2000 0.6133 0.9597 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2367(3) 0.68172(11) 0.8373(4) 0.0473(12) Uani 1 1 d . . . . .
H33A H 0.2732 0.6984 0.7977 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1436(4) 0.68553(11) 0.8694(4) 0.0582(14) Uani 1 1 d . . . . .
H34A H 0.1045 0.7048 0.8567 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5984(3) 0.58134(10) 0.8901(3) 0.0364(10) Uani 1 1 d . . . . .
H35A H 0.5619 0.5636 0.8542 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6407(3) 0.62931(11) 0.9660(4) 0.0467(11) Uani 1 1 d . . . . .
H36A H 0.6388 0.6519 0.9938 0.056 Uiso 1 1 calc R U . . .
C37 C 0.7204(3) 0.60926(11) 0.9720(4) 0.0509(12) Uani 1 1 d . . . . .
H37A H 0.7822 0.6152 1.0030 0.061 Uiso 1 1 calc R U . . .
C38 C 0.7503(3) 0.54697(11) 0.9162(5) 0.0595(14) Uani 1 1 d . . . . .
H38A H 0.7183 0.5316 0.8570 0.071 Uiso 1 1 calc R U . . .
H38B H 0.7513 0.5358 0.9968 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8542(3) 0.55253(10) 0.8782(4) 0.0441(11) Uani 1 1 d . . . . .
C40 C 0.9293(4) 0.54141(12) 0.9545(4) 0.0568(13) Uani 1 1 d . . . . .
H40A H 0.9157 0.5312 1.0302 0.068 Uiso 1 1 calc R U . . .
C41 C 1.0255(4) 0.54519(13) 0.9203(4) 0.0671(15) Uani 1 1 d . . . . .
H41A H 1.0762 0.5376 0.9727 0.080 Uiso 1 1 calc R U . . .
C42 C 1.0458(3) 0.56035(12) 0.8080(5) 0.0555(13) Uani 1 1 d . . . . .
H42A H 1.1102 0.5628 0.7845 0.067 Uiso 1 1 calc R U . . .
C43 C 0.9708(3) 0.57191(11) 0.7306(4) 0.0462(11) Uani 1 1 d . . . . .
C44 C 0.8752(3) 0.56790(10) 0.7661(4) 0.0452(11) Uani 1 1 d . . . . .
H44A H 0.8243 0.5756 0.7140 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9932(3) 0.59034(12) 0.6102(4) 0.0619(15) Uani 1 1 d . . . . .
H45A H 0.9348 0.5908 0.5570 0.074 Uiso 1 1 calc R U . . .
H45B H 1.0116 0.6139 0.6288 0.074 Uiso 1 1 calc R U . . .
C46 C 1.1644(3) 0.58489(10) 0.5354(4) 0.0431(11) Uani 1 1 d . . . . .
H46A H 1.1871 0.6055 0.5690 0.052 Uiso 1 1 calc R U . . .
C47 C 1.1577(3) 0.53668(10) 0.4438(4) 0.0459(11) Uani 1 1 d . . . . .
H47A H 1.1757 0.5172 0.4002 0.055 Uiso 1 1 calc R U . . .
C48 C 1.0673(3) 0.54283(12) 0.4862(4) 0.0558(13) Uani 1 1 d . . . . .
H48A H 1.0128 0.5287 0.4774 0.067 Uiso 1 1 calc R U . . .
N1 N 0.3243(2) 0.67861(7) 0.4027(2) 0.0254(7) Uani 1 1 d . . . . .
H1C H 0.3037 0.6567 0.3658 0.031 Uiso 1 1 calc R U . . .
N2 N 0.5142(2) 0.58052(7) 0.3634(2) 0.0249(7) Uani 1 1 d . . . . .
H2B H 0.5353 0.6025 0.3992 0.030 Uiso 1 1 calc R U . . .
N3 N -0.3833(2) 0.69385(7) 1.2974(3) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.2703(2) 0.65003(8) 0.8708(3) 0.0369(8) Uani 1 1 d . . . . .
N5 N 0.5627(2) 0.61217(8) 0.9138(3) 0.0301(7) Uani 1 1 d . . . . .
N6 N 1.2189(2) 0.56343(8) 0.4743(3) 0.0332(8) Uani 1 1 d . . . . .
N7 N -0.2667(3) 0.71839(8) 1.1953(3) 0.0375(8) Uani 1 1 d . . . . .
N8 N 0.1176(3) 0.65529(9) 0.9248(3) 0.0484(10) Uani 1 1 d . . . . .
N9 N 0.6926(2) 0.57863(8) 0.9236(3) 0.0375(8) Uani 1 1 d . . . . .
N10 N 1.0720(2) 0.57372(9) 0.5441(3) 0.0461(9) Uani 1 1 d . . . . .
O1 O 0.38190(18) 0.60722(5) 0.56503(19) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.45137(18) 0.65084(6) 0.71644(19) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.50535(17) 0.65107(6) 0.49344(19) 0.0254(6) Uani 1 1 d . . . . .
O4 O 0.4240(2) 0.72618(6) 0.2334(2) 0.0347(6) Uani 1 1 d . . . . .
O5 O 0.3399(2) 0.73524(7) 0.0569(2) 0.0445(7) Uani 1 1 d . . . . .
O6 O 0.44681(18) 0.65106(6) 0.2057(2) 0.0290(6) Uani 1 1 d . . . . .
O7 O 0.32814(17) 0.60573(6) 0.27891(19) 0.0255(6) Uani 1 1 d . . . . .
O8 O 0.37703(18) 0.60779(6) 0.05365(19) 0.0265(6) Uani 1 1 d . . . . .
O9 O 0.4194(2) 0.53406(6) 0.5473(2) 0.0340(6) Uani 1 1 d . . . . .
O10 O 0.5171(2) 0.52050(6) 0.7070(2) 0.0378(7) Uani 1 1 d . . . . .
O1W O 0.5015(2) 0.72791(6) 0.4828(2) 0.0391(7) Uani 1 1 d . . . . .
H1WA H 0.4620 0.7443 0.4674 0.047 Uiso 1 1 d R U . . .
H1WB H 0.4935 0.7206 0.5562 0.047 Uiso 1 1 d R U . . .
O2W O 0.34231(19) 0.52916(6) 0.2921(2) 0.0367(7) Uani 1 1 d . . . . .
H2WA H 0.3592 0.5088 0.3114 0.044 Uiso 1 1 d R U . . .
H2WB H 0.2887 0.5280 0.2504 0.044 Uiso 1 1 d R U . . .
O3W O 0.46305(19) 0.67702(6) 0.9779(2) 0.0342(7) Uani 1 1 d . . . . .
H3WA H 0.4939 0.6684 1.0402 0.041 Uiso 1 1 d R U . . .
H3WB H 0.4290 0.6936 1.0040 0.041 Uiso 1 1 d R U . . .
O4W O 0.3629(2) 0.58321(6) 0.7958(2) 0.0400(7) Uani 1 1 d . . . . .
H4WA H 0.4101 0.5728 0.7629 0.060 Uiso 1 1 d R U . . .
H4WB H 0.3203 0.5884 0.7398 0.060 Uiso 1 1 d R U . . .
O5W O 0.5604(2) 0.71286(7) 0.7268(3) 0.0532(8) Uani 1 1 d . . . . .
H5WA H 0.5319 0.6949 0.7519 0.064 Uiso 1 1 d R U . . .
H5WB H 0.5530 0.7285 0.7810 0.064 Uiso 1 1 d R U . . .
O6W O 0.6831(3) 0.63498(9) 0.6291(3) 0.0797(11) Uani 1 1 d . . . . .
H6WA H 0.6295 0.6416 0.5950 0.096 Uiso 1 1 d R U . . .
H6WB H 0.6715 0.6236 0.6945 0.096 Uiso 1 1 d R U . . .
O7W O 0.2869(2) 0.54395(7) 0.0466(3) 0.0584(9) Uani 1 1 d . . . . .
H7WA H 0.2928 0.5657 0.0479 0.070 Uiso 1 1 d R U . . .
H7WB H 0.2786 0.5372 -0.0281 0.070 Uiso 1 1 d R U . . .
O8W O 0.5834(3) 0.49649(10) 0.0916(4) 0.1159(17) Uani 1 1 d . . . . .
H8WA H 0.5680 0.5031 0.1637 0.139 Uiso 1 1 d R U . . .
H8WB H 0.5660 0.5116 0.0385 0.139 Uiso 1 1 d R U . . .
O9W O 0.1363(2) 0.59145(9) 0.1892(3) 0.0814(11) Uani 1 1 d . . . . .
H9WA H 0.1521 0.5882 0.2653 0.098 Uiso 1 1 d R U . . .
H9WB H 0.1713 0.6074 0.1600 0.098 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
Co1 O4 2.091(3) . ?
Co1 O6 2.092(2) . ?
Co1 N3 2.098(3) 1_654 ?
Co1 O3 2.104(2) . ?
Co1 N1 2.139(3) . ?
Co1 O1W 2.191(2) . ?
Co2 O1 2.078(2) . ?
Co2 O9 2.078(3) . ?
Co2 O7 2.114(2) . ?
Co2 N6 2.124(3) 1_455 ?
Co2 O2W 2.179(2) . ?
Co2 N2 2.181(3) . ?
Co3 O2 2.062(2) . ?
Co3 O8 2.093(2) 1_556 ?
Co3 N5 2.132(3) . ?
Co3 N4 2.149(3) . ?
Co3 O3W 2.167(2) . ?
Co3 O4W 2.181(3) . ?
P1 O2 1.518(2) . ?
P1 O1 1.524(2) . ?
P1 O3 1.533(2) . ?
P1 C1 1.812(4) . ?
P2 O8 1.519(2) . ?
P2 O6 1.525(2) . ?
P2 O7 1.531(2) . ?
P2 C11 1.807(4) . ?
C1 N1 1.471(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.479(4) . ?
C2 C3 1.504(5) . ?
C2 C5 1.517(5) . ?
C2 H2A 0.9800 . ?
C3 C4 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O5 1.253(4) . ?
C4 O4 1.260(5) . ?
C5 C10 1.367(5) . ?
C5 C6 1.382(5) . ?
C6 C7 1.372(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.371(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.370(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 N2 1.479(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.472(4) . ?
C12 C15 1.519(5) . ?
C12 C13 1.535(5) . ?
C12 H12A 0.9800 . ?
C13 C14 1.521(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O9 1.246(5) . ?
C14 O10 1.266(4) . ?
C15 C20 1.381(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.367(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(6) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 N3 1.313(4) . ?
C21 N7 1.331(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.352(5) . ?
C22 N3 1.357(5) . ?
C22 H22A 0.9300 . ?
C23 N7 1.361(5) . ?
C23 H23A 0.9300 . ?
C24 N7 1.469(4) . ?
C24 C25 1.505(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.372(6) . ?
C25 C30 1.384(6) . ?
C26 C27 1.367(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.369(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.387(5) . ?
C29 C31 1.506(6) . ?
C30 H30A 0.9300 . ?
C31 N8 1.470(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N4 1.310(5) . ?
C32 N8 1.340(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.339(6) . ?
C33 N4 1.361(5) . ?
C33 H33A 0.9300 . ?
C34 N8 1.372(5) . ?
C34 H34A 0.9300 . ?
C35 N5 1.323(4) . ?
C35 N9 1.332(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.342(5) . ?
C36 N5 1.365(5) . ?
C36 H36A 0.9300 . ?
C37 N9 1.351(5) . ?
C37 H37A 0.9300 . ?
C38 N9 1.468(5) . ?
C38 C39 1.508(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.366(6) . ?
C39 C44 1.386(5) . ?
C40 C41 1.388(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.381(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(5) . ?
C43 C45 1.521(5) . ?
C44 H44A 0.9300 . ?
C45 N10 1.461(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N6 1.311(4) . ?
C46 N10 1.344(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.354(6) . ?
C47 N6 1.370(5) . ?
C47 H47A 0.9300 . ?
C48 N10 1.355(5) . ?
C48 H48A 0.9300 . ?
N1 H1C 0.9800 . ?
N2 H2B 0.9800 . ?
N3 Co1 2.098(3) 1_456 ?
N6 Co2 2.124(3) 1_655 ?
O8 Co3 2.093(2) 1_554 ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8497 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8502 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8501 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8502 . ?
O9W H9WA 0.8501 . ?
O9W H9WB 0.8499 . ?

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
O4 Co1 O6 89.96(10) . . ?
O4 Co1 N3 90.89(11) . 1_654 ?
O6 Co1 N3 91.57(10) . 1_654 ?
O4 Co1 O3 168.98(9) . . ?
O6 Co1 O3 98.37(9) . . ?
N3 Co1 O3 96.04(11) 1_654 . ?
O4 Co1 N1 88.86(10) . . ?
O6 Co1 N1 88.29(10) . . ?
N3 Co1 N1 179.72(13) 1_654 . ?
O3 Co1 N1 84.22(10) . . ?
O4 Co1 O1W 83.68(10) . . ?
O6 Co1 O1W 172.81(9) . . ?
N3 Co1 O1W 85.19(10) 1_654 . ?
O3 Co1 O1W 88.36(9) . . ?
N1 Co1 O1W 94.92(10) . . ?
O1 Co2 O9 88.54(10) . . ?
O1 Co2 O7 97.22(9) . . ?
O9 Co2 O7 170.96(9) . . ?
O1 Co2 N6 89.21(11) . 1_455 ?
O9 Co2 N6 93.25(11) . 1_455 ?
O7 Co2 N6 93.78(10) . 1_455 ?
O1 Co2 O2W 173.24(9) . . ?
O9 Co2 O2W 86.51(10) . . ?
O7 Co2 O2W 88.27(9) . . ?
N6 Co2 O2W 86.48(11) 1_455 . ?
O1 Co2 N2 91.54(10) . . ?
O9 Co2 N2 89.74(10) . . ?
O7 Co2 N2 83.18(9) . . ?
N6 Co2 N2 176.94(11) 1_455 . ?
O2W Co2 N2 93.04(10) . . ?
O2 Co3 O8 177.77(10) . 1_556 ?
O2 Co3 N5 90.71(10) . . ?
O8 Co3 N5 90.46(10) 1_556 . ?
O2 Co3 N4 91.92(11) . . ?
O8 Co3 N4 87.03(11) 1_556 . ?
N5 Co3 N4 175.54(12) . . ?
O2 Co3 O3W 90.09(9) . . ?
O8 Co3 O3W 91.86(8) 1_556 . ?
N5 Co3 O3W 87.06(11) . . ?
N4 Co3 O3W 89.34(11) . . ?
O2 Co3 O4W 91.19(9) . . ?
O8 Co3 O4W 86.81(9) 1_556 . ?
N5 Co3 O4W 95.28(11) . . ?
N4 Co3 O4W 88.26(12) . . ?
O3W Co3 O4W 177.31(10) . . ?
O2 P1 O1 111.86(13) . . ?
O2 P1 O3 112.36(14) . . ?
O1 P1 O3 112.31(12) . . ?
O2 P1 C1 106.99(15) . . ?
O1 P1 C1 107.74(17) . . ?
O3 P1 C1 105.10(14) . . ?
O8 P2 O6 111.52(13) . . ?
O8 P2 O7 112.56(14) . . ?
O6 P2 O7 112.50(13) . . ?
O8 P2 C11 107.20(14) . . ?
O6 P2 C11 107.98(16) . . ?
O7 P2 C11 104.59(14) . . ?
N1 C1 P1 109.7(2) . . ?
N1 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 110.9(3) . . ?
N1 C2 C5 112.1(3) . . ?
C3 C2 C5 113.1(3) . . ?
N1 C2 H2A 106.8 . . ?
C3 C2 H2A 106.8 . . ?
C5 C2 H2A 106.8 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O5 C4 O4 124.0(4) . . ?
O5 C4 C3 116.3(4) . . ?
O4 C4 C3 119.7(3) . . ?
C10 C5 C6 118.9(4) . . ?
C10 C5 C2 121.2(4) . . ?
C6 C5 C2 119.7(4) . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C5 C10 C9 121.1(5) . . ?
C5 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
N2 C11 P2 109.7(2) . . ?
N2 C11 H11A 109.7 . . ?
P2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
P2 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C15 114.5(3) . . ?
N2 C12 C13 110.0(3) . . ?
C15 C12 C13 110.0(3) . . ?
N2 C12 H12A 107.3 . . ?
C15 C12 H12A 107.3 . . ?
C13 C12 H12A 107.3 . . ?
C14 C13 C12 116.5(3) . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
O9 C14 O10 123.2(3) . . ?
O9 C14 C13 121.7(3) . . ?
O10 C14 C13 115.1(4) . . ?
C20 C15 C16 118.1(4) . . ?
C20 C15 C12 119.4(4) . . ?
C16 C15 C12 122.5(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C15 C20 C19 120.6(4) . . ?
C15 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
N3 C21 N7 111.5(4) . . ?
N3 C21 H21A 124.3 . . ?
N7 C21 H21A 124.3 . . ?
C23 C22 N3 109.6(4) . . ?
C23 C22 H22A 125.2 . . ?
N3 C22 H22A 125.2 . . ?
C22 C23 N7 106.2(4) . . ?
C22 C23 H23A 126.9 . . ?
N7 C23 H23A 126.9 . . ?
N7 C24 C25 112.3(3) . . ?
N7 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N7 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 118.9(4) . . ?
C26 C25 C24 120.8(4) . . ?
C30 C25 C24 120.3(4) . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 118.8(4) . . ?
C28 C29 C31 120.5(4) . . ?
C30 C29 C31 120.6(5) . . ?
C25 C30 C29 120.8(4) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
N8 C31 C29 112.6(4) . . ?
N8 C31 H31A 109.1 . . ?
C29 C31 H31A 109.1 . . ?
N8 C31 H31B 109.1 . . ?
C29 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 N8 112.0(4) . . ?
N4 C32 H32A 124.0 . . ?
N8 C32 H32A 124.0 . . ?
C34 C33 N4 110.4(4) . . ?
C34 C33 H33A 124.8 . . ?
N4 C33 H33A 124.8 . . ?
C33 C34 N8 106.2(4) . . ?
C33 C34 H34A 126.9 . . ?
N8 C34 H34A 126.9 . . ?
N5 C35 N9 112.3(4) . . ?
N5 C35 H35A 123.9 . . ?
N9 C35 H35A 123.9 . . ?
C37 C36 N5 111.1(4) . . ?
C37 C36 H36A 124.5 . . ?
N5 C36 H36A 124.5 . . ?
C36 C37 N9 106.0(4) . . ?
C36 C37 H37A 127.0 . . ?
N9 C37 H37A 127.0 . . ?
N9 C38 C39 114.1(3) . . ?
N9 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N9 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C44 119.3(4) . . ?
C40 C39 C38 119.3(4) . . ?
C44 C39 C38 121.4(4) . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 C45 120.2(4) . . ?
C44 C43 C45 120.4(4) . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44A 119.6 . . ?
C39 C44 H44A 119.6 . . ?
N10 C45 C43 112.2(3) . . ?
N10 C45 H45A 109.2 . . ?
C43 C45 H45A 109.2 . . ?
N10 C45 H45B 109.2 . . ?
C43 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N6 C46 N10 112.4(4) . . ?
N6 C46 H46A 123.8 . . ?
N10 C46 H46A 123.8 . . ?
C48 C47 N6 110.1(4) . . ?
C48 C47 H47A 125.0 . . ?
N6 C47 H47A 125.0 . . ?
C47 C48 N10 106.3(4) . . ?
C47 C48 H48A 126.8 . . ?
N10 C48 H48A 126.8 . . ?
C1 N1 C2 114.6(3) . . ?
C1 N1 Co1 107.2(2) . . ?
C2 N1 Co1 116.0(2) . . ?
C1 N1 H1C 106.1 . . ?
C2 N1 H1C 106.1 . . ?
Co1 N1 H1C 106.1 . . ?
C12 N2 C11 113.4(2) . . ?
C12 N2 Co2 115.3(2) . . ?
C11 N2 Co2 106.2(2) . . ?
C12 N2 H2B 107.2 . . ?
C11 N2 H2B 107.2 . . ?
Co2 N2 H2B 107.2 . . ?
C21 N3 C22 105.7(3) . . ?
C21 N3 Co1 122.5(3) . 1_456 ?
C22 N3 Co1 130.4(2) . 1_456 ?
C32 N4 C33 105.1(3) . . ?
C32 N4 Co3 122.1(3) . . ?
C33 N4 Co3 130.9(3) . . ?
C35 N5 C36 103.6(3) . . ?
C35 N5 Co3 128.2(3) . . ?
C36 N5 Co3 128.1(3) . . ?
C46 N6 C47 104.6(3) . . ?
C46 N6 Co2 126.8(3) . 1_655 ?
C47 N6 Co2 128.5(3) . 1_655 ?
C21 N7 C23 107.1(3) . . ?
C21 N7 C24 125.5(4) . . ?
C23 N7 C24 127.4(4) . . ?
C32 N8 C34 106.2(4) . . ?
C32 N8 C31 123.9(4) . . ?
C34 N8 C31 129.4(4) . . ?
C35 N9 C37 107.1(3) . . ?
C35 N9 C38 124.8(4) . . ?
C37 N9 C38 128.0(4) . . ?
C46 N10 C48 106.6(3) . . ?
C46 N10 C45 127.0(4) . . ?
C48 N10 C45 126.3(4) . . ?
P1 O1 Co2 137.97(12) . . ?
P1 O2 Co3 135.07(14) . . ?
P1 O3 Co1 115.76(13) . . ?
C4 O4 Co1 123.4(2) . . ?
P2 O6 Co1 138.67(13) . . ?
P2 O7 Co2 116.81(13) . . ?
P2 O8 Co3 132.76(14) . 1_554 ?
C14 O9 Co2 126.2(2) . . ?
Co1 O1W H1WA 109.0 . . ?
Co1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
Co2 O2W H2WA 120.4 . . ?
Co2 O2W H2WB 119.4 . . ?
H2WA O2W H2WB 107.7 . . ?
Co3 O3W H3WA 99.2 . . ?
Co3 O3W H3WB 129.5 . . ?
H3WA O3W H3WB 107.7 . . ?
Co3 O4W H4WA 109.5 . . ?
Co3 O4W H4WB 109.1 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 107.7 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?
H9WA O9W H9WB 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 N1 155.2(2) . . . . ?
O1 P1 C1 N1 -84.4(3) . . . . ?
O3 P1 C1 N1 35.6(3) . . . . ?
N1 C2 C3 C4 -69.5(4) . . . . ?
C5 C2 C3 C4 163.7(3) . . . . ?
C2 C3 C4 O5 -163.2(3) . . . . ?
C2 C3 C4 O4 18.9(5) . . . . ?
N1 C2 C5 C10 -64.9(5) . . . . ?
C3 C2 C5 C10 61.4(5) . . . . ?
N1 C2 C5 C6 109.8(4) . . . . ?
C3 C2 C5 C6 -123.9(4) . . . . ?
C10 C5 C6 C7 -0.7(7) . . . . ?
C2 C5 C6 C7 -175.5(4) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C6 C5 C10 C9 0.9(6) . . . . ?
C2 C5 C10 C9 175.6(4) . . . . ?
C8 C9 C10 C5 -0.3(7) . . . . ?
O8 P2 C11 N2 -157.9(2) . . . . ?
O6 P2 C11 N2 81.8(2) . . . . ?
O7 P2 C11 N2 -38.2(3) . . . . ?
N2 C12 C13 C14 70.6(4) . . . . ?
C15 C12 C13 C14 -162.3(3) . . . . ?
C12 C13 C14 O9 -24.5(5) . . . . ?
C12 C13 C14 O10 155.5(3) . . . . ?
N2 C12 C15 C20 -148.9(4) . . . . ?
C13 C12 C15 C20 86.6(4) . . . . ?
N2 C12 C15 C16 30.7(5) . . . . ?
C13 C12 C15 C16 -93.8(4) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
C12 C15 C16 C17 -178.9(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
C12 C15 C20 C19 179.3(4) . . . . ?
C18 C19 C20 C15 -0.2(7) . . . . ?
N3 C22 C23 N7 0.4(5) . . . . ?
N7 C24 C25 C26 105.8(5) . . . . ?
N7 C24 C25 C30 -71.7(5) . . . . ?
C30 C25 C26 C27 -0.6(6) . . . . ?
C24 C25 C26 C27 -178.2(4) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C27 C28 C29 C31 176.0(4) . . . . ?
C26 C25 C30 C29 -0.7(6) . . . . ?
C24 C25 C30 C29 176.9(4) . . . . ?
C28 C29 C30 C25 1.4(6) . . . . ?
C31 C29 C30 C25 -175.4(4) . . . . ?
C28 C29 C31 N8 72.7(6) . . . . ?
C30 C29 C31 N8 -110.6(5) . . . . ?
N4 C33 C34 N8 -0.1(5) . . . . ?
N5 C36 C37 N9 -0.5(5) . . . . ?
N9 C38 C39 C40 122.7(5) . . . . ?
N9 C38 C39 C44 -58.9(6) . . . . ?
C44 C39 C40 C41 -0.4(7) . . . . ?
C38 C39 C40 C41 178.0(4) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C41 C42 C43 C45 176.7(4) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C45 C43 C44 C39 -177.1(4) . . . . ?
C40 C39 C44 C43 0.3(6) . . . . ?
C38 C39 C44 C43 -178.0(4) . . . . ?
C42 C43 C45 N10 42.8(6) . . . . ?
C44 C43 C45 N10 -140.0(4) . . . . ?
N6 C47 C48 N10 -0.1(5) . . . . ?
P1 C1 N1 C2 -176.1(2) . . . . ?
P1 C1 N1 Co1 -45.8(3) . . . . ?
C3 C2 N1 C1 179.9(3) . . . . ?
C5 C2 N1 C1 -52.7(4) . . . . ?
C3 C2 N1 Co1 54.1(4) . . . . ?
C5 C2 N1 Co1 -178.5(2) . . . . ?
C15 C12 N2 C11 56.2(4) . . . . ?
C13 C12 N2 C11 -179.3(3) . . . . ?
C15 C12 N2 Co2 178.9(2) . . . . ?
C13 C12 N2 Co2 -56.6(3) . . . . ?
P2 C11 N2 C12 175.1(2) . . . . ?
P2 C11 N2 Co2 47.5(2) . . . . ?
N7 C21 N3 C22 -1.2(4) . . . . ?
N7 C21 N3 Co1 166.5(2) . . . 1_456 ?
C23 C22 N3 C21 0.4(4) . . . . ?
C23 C22 N3 Co1 -165.9(3) . . . 1_456 ?
N8 C32 N4 C33 1.9(5) . . . . ?
N8 C32 N4 Co3 167.6(3) . . . . ?
C34 C33 N4 C32 -1.1(5) . . . . ?
C34 C33 N4 Co3 -165.0(3) . . . . ?
N9 C35 N5 C36 -0.4(4) . . . . ?
N9 C35 N5 Co3 -177.7(2) . . . . ?
C37 C36 N5 C35 0.5(5) . . . . ?
C37 C36 N5 Co3 177.8(3) . . . . ?
N10 C46 N6 C47 -0.9(5) . . . . ?
N10 C46 N6 Co2 174.9(3) . . . 1_655 ?
C48 C47 N6 C46 0.6(5) . . . . ?
C48 C47 N6 Co2 -175.1(3) . . . 1_655 ?
N3 C21 N7 C23 1.5(4) . . . . ?
N3 C21 N7 C24 179.5(3) . . . . ?
C22 C23 N7 C21 -1.1(4) . . . . ?
C22 C23 N7 C24 -179.1(3) . . . . ?
C25 C24 N7 C21 -92.2(5) . . . . ?
C25 C24 N7 C23 85.4(5) . . . . ?
N4 C32 N8 C34 -2.0(5) . . . . ?
N4 C32 N8 C31 -174.5(4) . . . . ?
C33 C34 N8 C32 1.2(5) . . . . ?
C33 C34 N8 C31 173.2(5) . . . . ?
C29 C31 N8 C32 -167.5(4) . . . . ?
C29 C31 N8 C34 21.8(8) . . . . ?
N5 C35 N9 C37 0.1(4) . . . . ?
N5 C35 N9 C38 175.9(3) . . . . ?
C36 C37 N9 C35 0.3(5) . . . . ?
C36 C37 N9 C38 -175.4(4) . . . . ?
C39 C38 N9 C35 142.6(4) . . . . ?
C39 C38 N9 C37 -42.5(6) . . . . ?
N6 C46 N10 C48 0.9(5) . . . . ?
N6 C46 N10 C45 177.1(4) . . . . ?
C47 C48 N10 C46 -0.4(5) . . . . ?
C47 C48 N10 C45 -176.7(4) . . . . ?
C43 C45 N10 C46 -105.7(5) . . . . ?
C43 C45 N10 C48 69.8(6) . . . . ?
O2 P1 O1 Co2 -156.3(2) . . . . ?
O3 P1 O1 Co2 -28.9(3) . . . . ?
C1 P1 O1 Co2 86.4(2) . . . . ?
O1 P1 O2 Co3 -20.2(3) . . . . ?
O3 P1 O2 Co3 -147.58(18) . . . . ?
C1 P1 O2 Co3 97.6(2) . . . . ?
O2 P1 O3 Co1 -123.20(14) . . . . ?
O1 P1 O3 Co1 109.64(15) . . . . ?
C1 P1 O3 Co1 -7.22(19) . . . . ?
O5 C4 O4 Co1 -138.2(3) . . . . ?
C3 C4 O4 Co1 39.5(5) . . . . ?
O8 P2 O6 Co1 161.0(2) . . . . ?
O7 P2 O6 Co1 33.5(3) . . . . ?
C11 P2 O6 Co1 -81.4(2) . . . . ?
O8 P2 O7 Co2 125.08(14) . . . . ?
O6 P2 O7 Co2 -107.91(15) . . . . ?
C11 P2 O7 Co2 9.03(19) . . . . ?
O6 P2 O8 Co3 23.8(2) . . . 1_554 ?
O7 P2 O8 Co3 151.30(17) . . . 1_554 ?
C11 P2 O8 Co3 -94.2(2) . . . 1_554 ?
O10 C14 O9 Co2 150.9(3) . . . . ?
C13 C14 O9 Co2 -29.1(5) . . . . ?

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
O9W H9WA N6 0.85 2.59 3.417(4) 164.9 1_455
O8W H8WA O10 0.85 2.06 2.687(4) 130.1 3_666
O7W H7WB O8W 0.85 2.42 2.831(5) 110.7 3_665
O7W H7WA O8 0.85 2.00 2.775(4) 150.4 .
O6W H6WA O3 0.85 2.03 2.868(4) 170.7 .
O5W H5WB O4 0.85 2.54 3.023(4) 117.1 4_576
O5W H5WA O2 0.85 2.07 2.839(3) 150.7 .
O4W H4WB O1 0.85 2.21 2.675(3) 114.3 .
O4W H4WA O10 0.85 2.59 3.385(4) 156.3 .
O3W H3WB O5 0.85 2.12 2.965(4) 176.1 1_556
O3W H3WA O6 0.85 2.03 2.668(3) 131.3 1_556
O2W H2WB O7W 0.85 2.28 2.788(4) 118.5 .
O2W H2WA O10 0.85 2.06 2.727(4) 135.4 3_666
O1W H1WB O5W 0.85 2.05 2.787(4) 144.6 .
O1W H1WA O5 0.85 2.11 2.775(4) 134.6 4_576
N2 H2B O3 0.98 2.19 3.087(3) 151.7 .
N1 H1C O7 0.98 2.22 3.136(4) 154.5 .
C36 H36A O3W 0.93 2.60 3.066(5) 111.7 .
C35 H35A O10 0.93 2.38 3.255(5) 157.9 .
C12 H12A O10 0.98 2.48 3.448(4) 170.1 3_666
C2 H2A O5 0.98 2.47 3.379(5) 154.9 4_576

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.086

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1414570'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 Co3 N10 O14 P2, 4(H2 O)'
_chemical_formula_sum            'C48 H66 Co3 N10 O18 P2'
_chemical_formula_weight         1309.83

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7252(11)
_cell_length_b                   10.8762(9)
_cell_length_c                   19.5255(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.5980(10)
_cell_angle_gamma                90
_cell_volume                     2793.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1498
_cell_measurement_theta_min      2.782
_cell_measurement_theta_max      21.34

_exptl_crystal_description       block
_exptl_crystal_colour            'purple red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.018
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19590
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6936
_reflns_number_gt                3860
_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)+(0.0173P)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         6936
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 1.02232(3) 0.45384(4) 0.38552(2) 0.01954(11) Uani 1 1 d . . . . .
Co2 Co 1.0000 1.0000 0.5000 0.01875(15) Uani 1 2 d S . P . .
P1 P 0.99121(6) 0.69433(7) 0.46418(5) 0.01865(19) Uani 1 1 d . . . . .
C1 C 0.8770(2) 0.6483(3) 0.39610(17) 0.0220(8) Uani 1 1 d . . . . .
H1A H 0.8174 0.6776 0.4084 0.026 Uiso 1 1 calc R U . . .
H1B H 0.8767 0.6835 0.3504 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7850(2) 0.4650(3) 0.33560(18) 0.0265(8) Uani 1 1 d . . . . .
H2 H 0.7853 0.5024 0.2900 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7917(3) 0.3257(3) 0.3278(2) 0.0329(9) Uani 1 1 d . . . . .
H3A H 0.8120 0.2893 0.3751 0.039 Uiso 1 1 calc R U . . .
H3B H 0.7245 0.2947 0.3033 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8655(3) 0.2835(3) 0.28724(18) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.6867(2) 0.5007(3) 0.35080(19) 0.0290(8) Uani 1 1 d . . . . .
C6 C 0.6123(3) 0.5666(4) 0.3024(2) 0.0468(11) Uani 1 1 d . . . . .
H6 H 0.6217 0.5881 0.2586 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5238(3) 0.6012(4) 0.3177(3) 0.0615(14) Uani 1 1 d . . . . .
H7 H 0.4750 0.6470 0.2847 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5078(3) 0.5685(4) 0.3814(3) 0.0603(13) Uani 1 1 d . . . . .
H8 H 0.4474 0.5897 0.3910 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5809(3) 0.5046(4) 0.4308(3) 0.0522(12) Uani 1 1 d . . . . .
H9 H 0.5715 0.4847 0.4748 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6686(3) 0.4696(3) 0.4150(2) 0.0399(10) Uani 1 1 d . . . . .
H10 H 0.7170 0.4240 0.4483 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2384(3) 1.3457(3) 0.4274(2) 0.0303(9) Uani 1 1 d . . . . .
H11 H 0.2335 1.3256 0.4726 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2052(3) 1.4123(4) 0.3215(2) 0.0500(12) Uani 1 1 d . . . . .
H12 H 0.1714 1.4490 0.2781 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2983(3) 1.3635(4) 0.3371(2) 0.0523(12) Uani 1 1 d . . . . .
H13 H 0.3399 1.3592 0.3070 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4103(3) 1.2511(3) 0.4423(2) 0.0503(12) Uani 1 1 d . . . . .
H14A H 0.4141 1.2467 0.4927 0.060 Uiso 1 1 calc R U . . .
H14B H 0.4705 1.2936 0.4383 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4095(3) 1.1231(3) 0.4135(2) 0.0330(9) Uani 1 1 d . . . . .
C16 C 0.3171(3) 1.0606(4) 0.3916(2) 0.0421(10) Uani 1 1 d . . . . .
H16 H 0.2579 1.1002 0.3935 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3119(3) 0.9412(4) 0.3671(2) 0.0489(11) Uani 1 1 d . . . . .
H17 H 0.2497 0.9008 0.3521 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3989(3) 0.8833(4) 0.3650(2) 0.0526(12) Uani 1 1 d . . . . .
H18 H 0.3958 0.8026 0.3488 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4919(3) 0.9429(4) 0.3867(2) 0.0437(10) Uani 1 1 d . . . . .
H19 H 0.5507 0.9012 0.3858 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4985(3) 1.0642(3) 0.40984(19) 0.0325(9) Uani 1 1 d . . . . .
C21 C 0.5966(2) 1.1371(3) 0.4292(2) 0.0449(11) Uani 1 1 d . . . . .
H21A H 0.5856 1.2121 0.4012 0.054 Uiso 1 1 calc R U . . .
H21B H 0.6124 1.1605 0.4791 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7768(3) 1.0680(3) 0.46687(19) 0.0330(9) Uani 1 1 d . . . . .
H22 H 0.7897 1.0963 0.5136 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6981(3) 1.0252(4) 0.3568(2) 0.0455(11) Uani 1 1 d . . . . .
H23 H 0.6485 1.0173 0.3132 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7953(3) 0.9912(3) 0.37142(19) 0.0391(10) Uani 1 1 d . . . . .
H24 H 0.8245 0.9547 0.3390 0.047 Uiso 1 1 calc R U . . .
N1 N 0.87495(18) 0.5117(2) 0.39127(13) 0.0196(6) Uani 1 1 d . . . . .
H1 H 0.8685 0.4815 0.4371 0.024 Uiso 1 1 d R U . . .
N2 N 0.1667(2) 1.4005(2) 0.37839(15) 0.0268(7) Uani 1 1 d . . . . .
N3 N 0.3205(2) 1.3216(3) 0.40494(17) 0.0351(8) Uani 1 1 d . . . . .
N4 N 0.8459(2) 1.0180(2) 0.44119(14) 0.0269(7) Uani 1 1 d . . . . .
N5 N 0.6851(2) 1.0738(3) 0.41810(16) 0.0363(8) Uani 1 1 d . . . . .
O3 O 1.07356(15) 0.60609(18) 0.45463(11) 0.0212(5) Uani 1 1 d . . . . .
O2 O 1.01117(15) 0.82815(17) 0.45044(11) 0.0214(5) Uani 1 1 d . . . . .
O1 O 0.97023(16) 0.67717(18) 0.53613(11) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.95494(17) 0.3263(2) 0.30584(12) 0.0300(6) Uani 1 1 d . . . . .
O5 O 0.83544(18) 0.2074(2) 0.23809(13) 0.0417(7) Uani 1 1 d . . . . .
O1W O 1.00652(17) 0.5802(2) 0.29360(11) 0.0337(6) Uani 1 1 d . . . . .
H1WA H 1.0586 0.6226 0.2938 0.051 Uiso 1 1 d R U . . .
H1WB H 0.9869 0.5383 0.2554 0.051 Uiso 1 1 d R U . . .
O2W O 0.94688(17) 0.90736(19) 0.57918(12) 0.0346(6) Uani 1 1 d . . . . .
H2WA H 0.9588 0.8312 0.5760 0.052 Uiso 1 1 d R U . . .
H2WB H 0.9660 0.9307 0.6225 0.052 Uiso 1 1 d R U . . .
O3W O 0.2556(2) 0.6823(2) 0.42503(15) 0.0603(9) Uani 1 1 d . . . . .
H3WA H 0.2446 0.6919 0.3803 0.090 Uiso 1 1 d R U . . .
H3WB H 0.2010 0.6647 0.4353 0.090 Uiso 1 1 d R U . . .
O4W O 0.9856(2) 0.0911(2) 0.68006(13) 0.0662(10) Uani 1 1 d . . . . .
H4WA H 0.9765 0.1244 0.6393 0.099 Uiso 1 1 d R U . . .
H4WB H 0.9805 0.1441 0.7108 0.099 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
Co1 O1 2.072(2) 3_766 ?
Co1 O4 2.092(2) . ?
Co1 N2 2.108(3) 1_645 ?
Co1 O3 2.125(2) . ?
Co1 N1 2.151(2) . ?
Co1 O1W 2.221(2) . ?
Co2 N4 2.108(3) 3_776 ?
Co2 N4 2.108(3) . ?
Co2 O2 2.1302(19) . ?
Co2 O2 2.1303(19) 3_776 ?
Co2 O2W 2.140(2) . ?
Co2 O2W 2.140(2) 3_776 ?
P1 O2 1.519(2) . ?
P1 O1 1.524(2) . ?
P1 O3 1.534(2) . ?
P1 C1 1.812(3) . ?
C1 N1 1.489(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.482(4) . ?
C2 C5 1.514(4) . ?
C2 C3 1.527(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.525(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O5 1.245(4) . ?
C4 O4 1.265(4) . ?
C5 C6 1.378(5) . ?
C5 C10 1.387(5) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N2 1.304(4) . ?
C11 N3 1.346(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.337(5) . ?
C12 N2 1.366(4) . ?
C12 H12 0.9300 . ?
C13 N3 1.351(5) . ?
C13 H13 0.9300 . ?
C14 N3 1.458(4) . ?
C14 C15 1.500(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.394(5) . ?
C15 C20 1.399(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.515(5) . ?
C21 N5 1.464(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N4 1.311(4) . ?
C22 N5 1.346(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.335(5) . ?
C23 N5 1.366(4) . ?
C23 H23 0.9300 . ?
C24 N4 1.372(4) . ?
C24 H24 0.9300 . ?
N1 H1 0.9800 . ?
N2 Co1 2.108(3) 1_465 ?
O1 Co1 2.072(2) 3_766 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 90.64(9) 3_766 . ?
O1 Co1 N2 90.60(10) 3_766 1_645 ?
O4 Co1 N2 89.58(10) . 1_645 ?
O1 Co1 O3 97.44(8) 3_766 . ?
O4 Co1 O3 169.93(9) . . ?
N2 Co1 O3 96.30(9) 1_645 . ?
O1 Co1 N1 90.65(9) 3_766 . ?
O4 Co1 N1 90.57(9) . . ?
N2 Co1 N1 178.74(10) 1_645 . ?
O3 Co1 N1 83.38(8) . . ?
O1 Co1 O1W 174.26(9) 3_766 . ?
O4 Co1 O1W 83.62(9) . . ?
N2 Co1 O1W 89.64(9) 1_645 . ?
O3 Co1 O1W 88.24(8) . . ?
N1 Co1 O1W 89.14(9) . . ?
N4 Co2 N4 180.0 3_776 . ?
N4 Co2 O2 88.57(9) 3_776 . ?
N4 Co2 O2 91.43(9) . . ?
N4 Co2 O2 91.43(9) 3_776 3_776 ?
N4 Co2 O2 88.57(9) . 3_776 ?
O2 Co2 O2 180.0 . 3_776 ?
N4 Co2 O2W 93.37(10) 3_776 . ?
N4 Co2 O2W 86.63(10) . . ?
O2 Co2 O2W 89.92(8) . . ?
O2 Co2 O2W 90.08(8) 3_776 . ?
N4 Co2 O2W 86.63(10) 3_776 3_776 ?
N4 Co2 O2W 93.37(10) . 3_776 ?
O2 Co2 O2W 90.08(8) . 3_776 ?
O2 Co2 O2W 89.92(8) 3_776 3_776 ?
O2W Co2 O2W 180.0 . 3_776 ?
O2 P1 O1 111.79(12) . . ?
O2 P1 O3 113.68(12) . . ?
O1 P1 O3 112.03(12) . . ?
O2 P1 C1 107.28(13) . . ?
O1 P1 C1 106.92(13) . . ?
O3 P1 C1 104.51(13) . . ?
N1 C1 P1 108.6(2) . . ?
N1 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C5 111.8(3) . . ?
N1 C2 C3 110.6(3) . . ?
C5 C2 C3 110.9(3) . . ?
N1 C2 H2 107.8 . . ?
C5 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C4 C3 C2 114.7(3) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O5 C4 O4 123.2(3) . . ?
O5 C4 C3 118.5(3) . . ?
O4 C4 C3 118.3(3) . . ?
C6 C5 C10 117.3(3) . . ?
C6 C5 C2 121.8(3) . . ?
C10 C5 C2 121.0(3) . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C5 121.9(4) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
N2 C11 N3 112.1(3) . . ?
N2 C11 H11 123.9 . . ?
N3 C11 H11 123.9 . . ?
C13 C12 N2 110.1(4) . . ?
C13 C12 H12 125.0 . . ?
N2 C12 H12 125.0 . . ?
C12 C13 N3 106.9(3) . . ?
C12 C13 H13 126.5 . . ?
N3 C13 H13 126.5 . . ?
N3 C14 C15 112.7(3) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 C14 118.4(3) . . ?
C20 C15 C14 122.1(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.4(3) . . ?
C19 C20 C21 123.2(3) . . ?
C15 C20 C21 118.3(3) . . ?
N5 C21 C20 115.7(3) . . ?
N5 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N5 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
N4 C22 N5 112.4(3) . . ?
N4 C22 H22 123.8 . . ?
N5 C22 H22 123.8 . . ?
C24 C23 N5 107.0(3) . . ?
C24 C23 H23 126.5 . . ?
N5 C23 H23 126.5 . . ?
C23 C24 N4 110.2(3) . . ?
C23 C24 H24 124.9 . . ?
N4 C24 H24 124.9 . . ?
C2 N1 C1 112.7(2) . . ?
C2 N1 Co1 117.38(18) . . ?
C1 N1 Co1 107.08(17) . . ?
C2 N1 H1 106.4 . . ?
C1 N1 H1 106.3 . . ?
Co1 N1 H1 106.3 . . ?
C11 N2 C12 104.7(3) . . ?
C11 N2 Co1 127.2(2) . 1_465 ?
C12 N2 Co1 128.1(2) . 1_465 ?
C11 N3 C13 106.2(3) . . ?
C11 N3 C14 127.3(3) . . ?
C13 N3 C14 126.2(3) . . ?
C22 N4 C24 104.6(3) . . ?
C22 N4 Co2 123.6(2) . . ?
C24 N4 Co2 131.8(2) . . ?
C22 N5 C23 105.8(3) . . ?
C22 N5 C21 124.4(3) . . ?
C23 N5 C21 129.3(3) . . ?
P1 O3 Co1 116.29(12) . . ?
P1 O2 Co2 136.09(12) . . ?
P1 O1 Co1 141.49(13) . 3_766 ?
C4 O4 Co1 130.1(2) . . ?
Co1 O1W H1WA 116.4 . . ?
Co1 O1W H1WB 108.1 . . ?
H1WA O1W H1WB 110.5 . . ?
Co2 O2W H2WA 107.1 . . ?
Co2 O2W H2WB 120.4 . . ?
H2WA O2W H2WB 110.6 . . ?
H3WA O3W H3WB 111.1 . . ?
H4WA O4W H4WB 110.6 . . ?

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
O2 P1 C1 N1 160.23(19) . . . . ?
O1 P1 C1 N1 -79.7(2) . . . . ?
O3 P1 C1 N1 39.2(2) . . . . ?
N1 C2 C3 C4 -76.3(4) . . . . ?
C5 C2 C3 C4 159.1(3) . . . . ?
C2 C3 C4 O5 -130.7(3) . . . . ?
C2 C3 C4 O4 50.2(4) . . . . ?
N1 C2 C5 C6 122.9(3) . . . . ?
C3 C2 C5 C6 -113.2(4) . . . . ?
N1 C2 C5 C10 -56.1(4) . . . . ?
C3 C2 C5 C10 67.8(4) . . . . ?
C10 C5 C6 C7 0.7(6) . . . . ?
C2 C5 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
C6 C7 C8 C9 2.0(6) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C8 C9 C10 C5 2.0(6) . . . . ?
C6 C5 C10 C9 -1.1(5) . . . . ?
C2 C5 C10 C9 178.0(3) . . . . ?
N2 C12 C13 N3 -0.9(5) . . . . ?
N3 C14 C15 C16 -37.3(5) . . . . ?
N3 C14 C15 C20 144.4(4) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
C14 C15 C16 C17 -177.6(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C18 C19 C20 C15 2.6(6) . . . . ?
C18 C19 C20 C21 -175.5(4) . . . . ?
C16 C15 C20 C19 -2.3(6) . . . . ?
C14 C15 C20 C19 175.9(4) . . . . ?
C16 C15 C20 C21 175.9(3) . . . . ?
C14 C15 C20 C21 -5.9(6) . . . . ?
C19 C20 C21 N5 3.4(6) . . . . ?
C15 C20 C21 N5 -174.7(3) . . . . ?
N5 C23 C24 N4 -0.5(5) . . . . ?
C5 C2 N1 C1 -61.5(3) . . . . ?
C3 C2 N1 C1 174.5(3) . . . . ?
C5 C2 N1 Co1 173.5(2) . . . . ?
C3 C2 N1 Co1 49.4(3) . . . . ?
P1 C1 N1 C2 -178.7(2) . . . . ?
P1 C1 N1 Co1 -48.2(2) . . . . ?
N3 C11 N2 C12 -0.2(4) . . . . ?
N3 C11 N2 Co1 178.4(2) . . . 1_465 ?
C13 C12 N2 C11 0.6(4) . . . . ?
C13 C12 N2 Co1 -177.8(3) . . . 1_465 ?
N2 C11 N3 C13 -0.4(4) . . . . ?
N2 C11 N3 C14 -173.5(3) . . . . ?
C12 C13 N3 C11 0.8(4) . . . . ?
C12 C13 N3 C14 173.9(3) . . . . ?
C15 C14 N3 C11 102.0(4) . . . . ?
C15 C14 N3 C13 -69.8(5) . . . . ?
N5 C22 N4 C24 0.6(4) . . . . ?
N5 C22 N4 Co2 177.2(2) . . . . ?
C23 C24 N4 C22 -0.1(4) . . . . ?
C23 C24 N4 Co2 -176.3(3) . . . . ?
N4 C22 N5 C23 -0.9(4) . . . . ?
N4 C22 N5 C21 -172.9(3) . . . . ?
C24 C23 N5 C22 0.8(4) . . . . ?
C24 C23 N5 C21 172.3(4) . . . . ?
C20 C21 N5 C22 -131.5(4) . . . . ?
C20 C21 N5 C23 58.4(6) . . . . ?
O2 P1 O3 Co1 -127.54(13) . . . . ?
O1 P1 O3 Co1 104.52(14) . . . . ?
C1 P1 O3 Co1 -10.88(16) . . . . ?
O1 P1 O2 Co2 -9.1(2) . . . . ?
O3 P1 O2 Co2 -137.17(17) . . . . ?
C1 P1 O2 Co2 107.80(19) . . . . ?
O2 P1 O1 Co1 -155.39(19) . . . 3_766 ?
O3 P1 O1 Co1 -26.5(3) . . . 3_766 ?
C1 P1 O1 Co1 87.5(2) . . . 3_766 ?
O5 C4 O4 Co1 179.8(2) . . . . ?
C3 C4 O4 Co1 -1.2(4) . . . . ?

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
O4W H4WB O4 0.85 2.01 2.758(3) 146.4 4_566
O4W H4WA O2 0.85 1.88 2.708(3) 163.9 3_766
O3W H3WA O5 0.85 2.26 3.083(4) 162.0 2_655
O2W H2WB O4W 0.85 2.05 2.749(3) 139.0 1_565
O1W H1WB O4W 0.85 2.03 2.847(3) 160.4 4_565
O1W H1WA O5 0.85 1.97 2.787(3) 161.8 2_755
O1W H1WA O5 0.85 1.97 2.787(3) 161.8 2_755
O1W H1WB O4W 0.85 2.03 2.847(3) 160.4 4_565
O2W H2WB O4W 0.85 2.05 2.749(3) 139.0 1_565
O3W H3WA O5 0.85 2.26 3.083(4) 162.0 2_655
O4W H4WA O2 0.85 1.88 2.708(3) 163.9 3_766
O4W H4WB O4 0.85 2.01 2.758(3) 146.4 4_566

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4

