# 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_MUR73
_database_code_depnum_ccdc_archive 'CCDC 1024703'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Co1 N4 O8 P2'
_chemical_formula_sum            'C44 H56 Co N4 O8 P2'
_chemical_formula_weight         889.80

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.3002(8)
_cell_length_b                   9.6080(8)
_cell_length_c                   13.0067(10)
_cell_angle_alpha                82.120(6)
_cell_angle_beta                 86.980(6)
_cell_angle_gamma                68.922(6)
_cell_volume                     1074.22(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      12.9

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale rose'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             469
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_process_details   psi-scan

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13691
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         24.81
_reflns_number_total             3692
_reflns_number_gt                3137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.2169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3692
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 1.0000 0.01815(10) Uani 1 2 d S . .
P1 P 1.04298(5) -0.36821(5) 1.10736(3) 0.01863(12) Uani 1 1 d . . .
N1 N 1.04186(17) 0.08059(17) 1.13757(11) 0.0220(3) Uani 1 1 d . . .
N2 N 0.74801(16) 0.08145(16) 1.03550(11) 0.0218(3) Uani 1 1 d . . .
O1 O 1.03424(13) -0.20806(13) 1.09163(9) 0.0207(3) Uani 1 1 d . . .
O2 O 1.08054(14) -0.43121(14) 1.22835(9) 0.0234(3) Uani 1 1 d . . .
O3 O 0.87978(14) -0.37813(14) 1.09798(10) 0.0235(3) Uani 1 1 d . . .
O4 O 1.15869(13) -0.47440(13) 1.04343(9) 0.0227(3) Uani 1 1 d . . .
C1 C 1.1577(2) -0.0024(2) 1.20167(14) 0.0256(4) Uani 1 1 d . . .
C2 C 1.1957(2) 0.0507(3) 1.28615(15) 0.0325(5) Uani 1 1 d . . .
C3 C 1.1085(3) 0.1945(3) 1.30611(16) 0.0359(5) Uani 1 1 d . . .
C4 C 0.9860(3) 0.2797(2) 1.24296(15) 0.0322(5) Uani 1 1 d . . .
C5 C 0.9570(2) 0.2193(2) 1.15944(15) 0.0266(4) Uani 1 1 d . . .
C6 C 0.6520(2) 0.2236(2) 1.00812(15) 0.0267(4) Uani 1 1 d . . .
C7 C 0.4975(2) 0.2756(2) 1.03373(16) 0.0290(4) Uani 1 1 d . . .
C8 C 0.4357(2) 0.1784(2) 1.09056(15) 0.0287(4) Uani 1 1 d . . .
C9 C 0.5318(2) 0.0319(2) 1.11859(16) 0.0297(4) Uani 1 1 d . . .
C10 C 0.6854(2) -0.0122(2) 1.08975(14) 0.0257(4) Uani 1 1 d . . .
C11 C 1.1286(2) -0.3649(2) 1.30244(13) 0.0227(4) Uani 1 1 d . . .
C12 C 1.2864(2) -0.4071(2) 1.32003(14) 0.0270(4) Uani 1 1 d . . .
C13 C 1.3307(2) -0.3510(2) 1.40242(15) 0.0332(5) Uani 1 1 d . . .
C14 C 1.2226(2) -0.2559(3) 1.46203(15) 0.0342(5) Uani 1 1 d . . .
C15 C 1.0675(2) -0.2141(2) 1.44150(15) 0.0306(4) Uani 1 1 d . . .
C16 C 1.0165(2) -0.2691(2) 1.36222(14) 0.0254(4) Uani 1 1 d . . .
C17 C 1.4070(2) -0.5162(2) 1.25757(16) 0.0320(5) Uani 1 1 d . . .
C18 C 1.4582(3) -0.6745(3) 1.3173(2) 0.0446(6) Uani 1 1 d . . .
C19 C 1.5469(3) -0.4699(3) 1.2301(2) 0.0462(6) Uani 1 1 d . . .
C20 C 0.8467(2) -0.2352(2) 1.34717(15) 0.0323(5) Uani 1 1 d . . .
C21 C 0.7976(3) -0.3525(3) 1.4164(2) 0.0454(6) Uani 1 1 d . . .
C22 C 0.7467(3) -0.0761(3) 1.3671(2) 0.0520(7) Uani 1 1 d . . .
H1 H 1.215(2) -0.098(3) 1.1835(15) 0.028(5) Uiso 1 1 d . . .
H2 H 1.281(3) -0.014(3) 1.3268(17) 0.034(6) Uiso 1 1 d . . .
H3 H 1.131(3) 0.234(3) 1.364(2) 0.060(8) Uiso 1 1 d . . .
H3A H 0.873(4) -0.427(4) 1.049(2) 0.075(9) Uiso 1 1 d . . .
H4 H 0.920(3) 0.385(3) 1.2511(17) 0.042(6) Uiso 1 1 d . . .
H5 H 0.872(3) 0.276(2) 1.1148(16) 0.029(5) Uiso 1 1 d . . .
H6 H 0.697(3) 0.285(3) 0.9714(17) 0.035(6) Uiso 1 1 d . . .
H7 H 0.432(3) 0.375(3) 1.0131(17) 0.037(6) Uiso 1 1 d . . .
H8 H 0.329(3) 0.212(3) 1.1103(17) 0.038(6) Uiso 1 1 d . . .
H9 H 0.493(3) -0.041(3) 1.1576(18) 0.041(6) Uiso 1 1 d . . .
H10 H 0.750(2) -0.113(2) 1.1063(14) 0.020(5) Uiso 1 1 d . . .
H13 H 1.441(3) -0.382(3) 1.4166(17) 0.042(6) Uiso 1 1 d . . .
H14 H 1.252(3) -0.217(3) 1.5222(18) 0.045(6) Uiso 1 1 d . . .
H15 H 0.989(2) -0.145(2) 1.4826(16) 0.031(5) Uiso 1 1 d . . .
H17 H 1.361(3) -0.520(2) 1.1917(17) 0.037(6) Uiso 1 1 d . . .
H18A H 1.545(3) -0.745(3) 1.2760(18) 0.047(7) Uiso 1 1 d . . .
H18B H 1.497(3) -0.671(3) 1.385(2) 0.053(7) Uiso 1 1 d . . .
H18C H 1.372(4) -0.714(3) 1.330(2) 0.071(9) Uiso 1 1 d . . .
H19A H 1.619(3) -0.537(3) 1.181(2) 0.067(8) Uiso 1 1 d . . .
H19B H 1.512(3) -0.369(3) 1.199(2) 0.055(8) Uiso 1 1 d . . .
H19C H 1.613(3) -0.484(3) 1.294(2) 0.057(7) Uiso 1 1 d . . .
H20 H 0.829(2) -0.245(2) 1.2778(17) 0.029(5) Uiso 1 1 d . . .
H21A H 0.852(3) -0.453(3) 1.405(2) 0.051(7) Uiso 1 1 d . . .
H21B H 0.814(3) -0.352(3) 1.492(2) 0.047(7) Uiso 1 1 d . . .
H21C H 0.689(4) -0.326(3) 1.407(2) 0.066(8) Uiso 1 1 d . . .
H22A H 0.643(4) -0.058(3) 1.351(2) 0.062(8) Uiso 1 1 d . . .
H22B H 0.747(3) -0.064(3) 1.440(2) 0.055(7) Uiso 1 1 d . . .
H22C H 0.783(4) 0.000(4) 1.326(3) 0.078(10) Uiso 1 1 d . . .


_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 2.1088(12) . ?
Co1 O1 2.1088(12) 2_757 ?
Co1 N1 2.1500(14) 2_757 ?
Co1 N1 2.1500(14) . ?
Co1 N2 2.2324(14) . ?
Co1 N2 2.2324(14) 2_757 ?
P1 O4 1.4963(12) . ?
P1 O1 1.4972(12) . ?
P1 O3 1.5666(12) . ?
P1 O2 1.6154(13) . ?
N1 C1 1.336(2) . ?
N1 C5 1.343(2) . ?
N2 C10 1.344(2) . ?
N2 C6 1.346(2) . ?
O2 C11 1.398(2) . ?
O3 H3A 0.86(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.94(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.94(2) . ?
C3 C4 1.374(3) . ?
C3 H3 0.96(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.99(2) . ?
C5 H5 0.96(2) . ?
C6 C7 1.380(3) . ?
C6 H6 0.91(2) . ?
C7 C8 1.379(3) . ?
C7 H7 0.94(2) . ?
C8 C9 1.379(3) . ?
C8 H8 0.96(2) . ?
C9 C10 1.383(3) . ?
C9 H9 0.97(2) . ?
C10 H10 0.94(2) . ?
C11 C12 1.398(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.405(3) . ?
C12 C17 1.519(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.98(2) . ?
C14 C15 1.382(3) . ?
C14 H14 1.00(2) . ?
C15 C16 1.396(3) . ?
C15 H15 0.98(2) . ?
C16 C20 1.511(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.530(3) . ?
C17 H17 0.99(2) . ?
C18 H18A 1.03(3) . ?
C18 H18B 0.98(3) . ?
C18 H18C 1.00(3) . ?
C19 H19A 1.01(3) . ?
C19 H19B 0.95(3) . ?
C19 H19C 1.03(3) . ?
C20 C22 1.526(3) . ?
C20 C21 1.529(3) . ?
C20 H20 0.95(2) . ?
C21 H21A 0.95(3) . ?
C21 H21B 1.00(2) . ?
C21 H21C 0.96(3) . ?
C22 H22A 0.95(3) . ?
C22 H22B 0.97(3) . ?
C22 H22C 0.99(3) . ?

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 O1 180.0 . 2_757 ?
O1 Co1 N1 92.63(5) . 2_757 ?
O1 Co1 N1 87.37(5) 2_757 2_757 ?
O1 Co1 N1 87.37(5) . . ?
O1 Co1 N1 92.63(5) 2_757 . ?
N1 Co1 N1 180.0 2_757 . ?
O1 Co1 N2 91.51(5) . . ?
O1 Co1 N2 88.49(5) 2_757 . ?
N1 Co1 N2 90.08(5) 2_757 . ?
N1 Co1 N2 89.92(5) . . ?
O1 Co1 N2 88.49(5) . 2_757 ?
O1 Co1 N2 91.51(5) 2_757 2_757 ?
N1 Co1 N2 89.92(5) 2_757 2_757 ?
N1 Co1 N2 90.08(5) . 2_757 ?
N2 Co1 N2 180.0 . 2_757 ?
O4 P1 O1 116.99(7) . . ?
O4 P1 O3 110.66(7) . . ?
O1 P1 O3 111.03(7) . . ?
O4 P1 O2 108.19(7) . . ?
O1 P1 O2 107.62(6) . . ?
O3 P1 O2 101.04(7) . . ?
C1 N1 C5 117.54(15) . . ?
C1 N1 Co1 121.34(12) . . ?
C5 N1 Co1 121.04(12) . . ?
C10 N2 C6 116.37(16) . . ?
C10 N2 Co1 119.97(12) . . ?
C6 N2 Co1 123.64(12) . . ?
P1 O1 Co1 152.96(7) . . ?
C11 O2 P1 127.74(11) . . ?
P1 O3 H3A 114(2) . . ?
N1 C1 C2 122.85(19) . . ?
N1 C1 H1 115.2(12) . . ?
C2 C1 H1 121.9(12) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 123.8(13) . . ?
C1 C2 H2 117.6(13) . . ?
C4 C3 C2 119.37(18) . . ?
C4 C3 H3 120.2(17) . . ?
C2 C3 H3 120.4(17) . . ?
C3 C4 C5 118.46(19) . . ?
C3 C4 H4 124.0(13) . . ?
C5 C4 H4 117.5(13) . . ?
N1 C5 C4 123.16(19) . . ?
N1 C5 H5 117.0(12) . . ?
C4 C5 H5 119.8(12) . . ?
N2 C6 C7 123.66(19) . . ?
N2 C6 H6 114.8(14) . . ?
C7 C6 H6 121.5(14) . . ?
C8 C7 C6 119.17(19) . . ?
C8 C7 H7 118.1(14) . . ?
C6 C7 H7 122.7(14) . . ?
C7 C8 C9 118.10(18) . . ?
C7 C8 H8 120.7(14) . . ?
C9 C8 H8 121.2(14) . . ?
C8 C9 C10 119.43(19) . . ?
C8 C9 H9 121.0(14) . . ?
C10 C9 H9 119.6(14) . . ?
N2 C10 C9 123.27(18) . . ?
N2 C10 H10 117.1(12) . . ?
C9 C10 H10 119.6(12) . . ?
O2 C11 C12 118.60(16) . . ?
O2 C11 C16 118.52(16) . . ?
C12 C11 C16 122.63(16) . . ?
C11 C12 C13 117.30(17) . . ?
C11 C12 C17 122.21(16) . . ?
C13 C12 C17 120.40(17) . . ?
C14 C13 C12 121.17(19) . . ?
C14 C13 H13 120.8(13) . . ?
C12 C13 H13 118.0(13) . . ?
C13 C14 C15 120.15(18) . . ?
C13 C14 H14 122.1(14) . . ?
C15 C14 H14 117.8(14) . . ?
C14 C15 C16 121.23(18) . . ?
C14 C15 H15 121.1(12) . . ?
C16 C15 H15 117.6(12) . . ?
C15 C16 C11 117.50(17) . . ?
C15 C16 C20 120.84(17) . . ?
C11 C16 C20 121.51(16) . . ?
C12 C17 C18 109.79(17) . . ?
C12 C17 C19 112.70(18) . . ?
C18 C17 C19 110.1(2) . . ?
C12 C17 H17 109.0(13) . . ?
C18 C17 H17 107.5(13) . . ?
C19 C17 H17 107.5(13) . . ?
C17 C18 H18A 108.6(14) . . ?
C17 C18 H18B 108.4(15) . . ?
H18A C18 H18B 110(2) . . ?
C17 C18 H18C 112.9(18) . . ?
H18A C18 H18C 110(2) . . ?
H18B C18 H18C 107(2) . . ?
C17 C19 H19A 110.7(16) . . ?
C17 C19 H19B 108.9(17) . . ?
H19A C19 H19B 110(2) . . ?
C17 C19 H19C 111.8(15) . . ?
H19A C19 H19C 105(2) . . ?
H19B C19 H19C 111(2) . . ?
C16 C20 C22 112.89(18) . . ?
C16 C20 C21 109.30(18) . . ?
C22 C20 C21 111.2(2) . . ?
C16 C20 H20 109.4(12) . . ?
C22 C20 H20 107.4(13) . . ?
C21 C20 H20 106.5(13) . . ?
C20 C21 H21A 115.0(16) . . ?
C20 C21 H21B 111.9(14) . . ?
H21A C21 H21B 105(2) . . ?
C20 C21 H21C 107.2(18) . . ?
H21A C21 H21C 111(2) . . ?
H21B C21 H21C 107(2) . . ?
C20 C22 H22A 109.3(17) . . ?
C20 C22 H22B 111.3(16) . . ?
H22A C22 H22B 106(2) . . ?
C20 C22 H22C 111.2(19) . . ?
H22A C22 H22C 110(3) . . ?
H22B C22 H22C 109(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.81
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_SKG128R
_database_code_depnum_ccdc_archive 'CCDC 1024704'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Co N2 O7 P'
_chemical_formula_sum            'C25 H37 Co N2 O7 P'
_chemical_formula_weight         567.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.313(3)
_cell_length_b                   12.624(3)
_cell_length_c                   18.217(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.911(4)
_cell_angle_gamma                90
_cell_volume                     2828.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6532
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.707
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            21280
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         25.499
_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             5241
_reflns_number_gt                5172
_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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0384P)²+1.5557P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5241
_refine_ls_number_parameters     396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_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 0.31274(2) 0.53374(2) 0.53892(2) 0.01391(8) Uani 1 1 d . . . . .
P1 P 0.53829(3) 0.44090(3) 0.60467(2) 0.01314(10) Uani 1 1 d . . . . .
O1 O 0.56997(8) 0.35373(9) 0.66843(6) 0.0171(2) Uani 1 1 d . . . . .
O2 O 0.41531(9) 0.43650(9) 0.59420(6) 0.0173(2) Uani 1 1 d . . . . .
O3 O 0.59785(9) 0.40273(9) 0.53916(6) 0.0179(2) Uani 1 1 d . . . . .
O4 O 0.57967(9) 0.54860(8) 0.63226(6) 0.0178(2) Uani 1 1 d . . . . .
O5 O 0.26744(9) 0.40354(9) 0.46049(6) 0.0199(2) Uani 1 1 d . . . . .
O6 O 0.38567(10) 0.65772(9) 0.61346(6) 0.0196(2) Uani 1 1 d D . . . .
O7 O 0.63107(16) 0.69382(16) 0.74539(9) 0.0603(5) Uani 1 1 d . . . . .
N1 N 0.18383(11) 0.48490(11) 0.60711(7) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.17926(11) 0.63062(11) 0.50425(7) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.48964(12) 0.30445(12) 0.70812(8) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.44590(13) 0.20811(13) 0.68133(9) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.36406(15) 0.16170(14) 0.72074(10) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.32825(14) 0.20752(15) 0.78426(10) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.37643(14) 0.29963(14) 0.81068(9) 0.0243(4) Uani 1 1 d . . . . .
C6 C 0.45834(13) 0.35061(13) 0.77324(9) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.48907(16) 0.15739(14) 0.61317(10) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.40941(19) 0.07896(17) 0.57571(12) 0.0416(5) Uani 1 1 d . . . . .
H8A H 0.4034 0.0160 0.6067 0.050 Uiso 1 1 calc R U . . .
H8B H 0.4359 0.0583 0.5280 0.050 Uiso 1 1 calc R U . . .
H8C H 0.3378 0.1124 0.5685 0.050 Uiso 1 1 calc R U . . .
C9 C 0.59878(18) 0.10257(17) 0.63176(12) 0.0407(5) Uani 1 1 d . . . . .
H9C H 0.5879 0.0435 0.6655 0.049 Uiso 1 1 calc R U . . .
H9A H 0.6496 0.1536 0.6550 0.049 Uiso 1 1 calc R U . . .
H9B H 0.6286 0.0756 0.5865 0.049 Uiso 1 1 calc R U . . .
C10 C 0.50758(15) 0.45303(14) 0.80260(9) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.56114(19) 0.43757(17) 0.87968(11) 0.0395(5) Uani 1 1 d . . . . .
H11A H 0.5051 0.4221 0.9145 0.047 Uiso 1 1 calc R U . . .
H11B H 0.6000 0.5024 0.8949 0.047 Uiso 1 1 calc R U . . .
H11C H 0.6126 0.3784 0.8790 0.047 Uiso 1 1 calc R U . . .
C12 C 0.42231(17) 0.54153(14) 0.80173(11) 0.0314(4) Uani 1 1 d . . . . .
H12A H 0.3680 0.5255 0.8376 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3866 0.5467 0.7526 0.038 Uiso 1 1 calc R U . . .
H12C H 0.4579 0.6090 0.8144 0.038 Uiso 1 1 calc R U . . .
C13 C 0.19343(14) 0.40987(13) 0.65927(9) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.10666(15) 0.37838(15) 0.69976(10) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.00656(15) 0.42653(16) 0.68642(10) 0.0283(4) Uani 1 1 d . . . . .
C16 C -0.00437(14) 0.50511(15) 0.63326(10) 0.0239(4) Uani 1 1 d . . . . .
C17 C 0.08637(13) 0.53277(12) 0.59464(9) 0.0177(3) Uani 1 1 d . . . . .
C18 C 0.08435(13) 0.61593(12) 0.53697(8) 0.0173(3) Uani 1 1 d . . . . .
C19 C -0.00777(14) 0.67540(14) 0.51685(10) 0.0240(4) Uani 1 1 d . . . . .
C20 C -0.00202(15) 0.75003(15) 0.46178(10) 0.0280(4) Uani 1 1 d . . . . .
C21 C 0.09486(15) 0.76330(14) 0.42717(10) 0.0273(4) Uani 1 1 d . . . . .
C22 C 0.18380(14) 0.70257(14) 0.45054(10) 0.0241(4) Uani 1 1 d . . . . .
C23 C 0.29253(14) 0.29819(13) 0.48455(10) 0.0253(4) Uani 1 1 d . . . . .
H23A H 0.2549 0.2473 0.4516 0.030 Uiso 1 1 calc R U . . .
H23B H 0.2688 0.2883 0.5346 0.030 Uiso 1 1 calc R U . . .
H23C H 0.3712 0.2867 0.4840 0.030 Uiso 1 1 calc R U . . .
C24 C 0.40101(15) 0.76481(13) 0.59129(10) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.4283 0.7661 0.5417 0.032 Uiso 1 1 calc R U . . .
H24B H 0.4538 0.7993 0.6256 0.032 Uiso 1 1 calc R U . . .
H24C H 0.3315 0.8026 0.5914 0.032 Uiso 1 1 calc R U . . .
C25 C 0.71476(19) 0.7544(2) 0.71821(13) 0.0472(6) Uani 1 1 d . . . . .
H25A H 0.7722 0.7075 0.7020 0.057 Uiso 1 1 calc R U . . .
H25B H 0.7446 0.8014 0.7570 0.057 Uiso 1 1 calc R U . . .
H25C H 0.6862 0.7969 0.6765 0.057 Uiso 1 1 calc R U . . .
H13 H 0.2628(16) 0.3779(15) 0.6668(10) 0.022(5) Uiso 1 1 d . . . . .
H14 H 0.1139(17) 0.3262(17) 0.7328(11) 0.030(5) Uiso 1 1 d . . . . .
H15 H -0.0513(18) 0.4060(17) 0.7122(12) 0.034(6) Uiso 1 1 d . . . . .
H16 H -0.068(2) 0.5391(17) 0.6228(13) 0.036(6) Uiso 1 1 d . . . . .
H19 H -0.0722(18) 0.6629(17) 0.5415(11) 0.031(5) Uiso 1 1 d . . . . .
H20 H -0.0635(18) 0.7922(18) 0.4476(12) 0.036(6) Uiso 1 1 d . . . . .
H21 H 0.1030(17) 0.8122(18) 0.3906(12) 0.035(6) Uiso 1 1 d . . . . .
H22 H 0.2465(17) 0.7064(16) 0.4292(11) 0.025(5) Uiso 1 1 d . . . . .
H5A H 0.3531(16) 0.3270(15) 0.8547(11) 0.023(5) Uiso 1 1 d . . . . .
H4 H 0.2758(17) 0.1781(17) 0.8111(11) 0.031(5) Uiso 1 1 d . . . . .
H3 H 0.3291(17) 0.0953(17) 0.7037(11) 0.033(5) Uiso 1 1 d . . . . .
H10 H 0.5610(16) 0.4733(14) 0.7712(11) 0.018(5) Uiso 1 1 d . . . . .
H7 H 0.5016(15) 0.2133(16) 0.5783(11) 0.023(5) Uiso 1 1 d . . . . .
H7A H 0.616(2) 0.645(2) 0.7170(17) 0.068(9) Uiso 1 1 d . . . . .
H6 H 0.4442(14) 0.6311(17) 0.6206(12) 0.031(6) Uiso 1 1 d D . . . .
H5 H 0.312(2) 0.4179(19) 0.4284(13) 0.039(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.9967(11) . ?
Co1 O3 2.0094(11) 3_666 ?
Co1 N2 2.1191(14) . ?
Co1 N1 2.1547(14) . ?
Co1 O5 2.2301(12) . ?
Co1 O6 2.2307(12) . ?
P1 O3 1.5109(12) . ?
P1 O2 1.5176(12) . ?
P1 O4 1.5280(12) . ?
P1 O1 1.6329(11) . ?
O1 C1 1.4002(19) . ?
O3 Co1 2.0093(11) 3_666 ?
O5 C23 1.429(2) . ?
O5 H5 0.84(2) . ?
O6 C24 1.426(2) . ?
O6 H6 0.799(16) . ?
O7 C25 1.394(3) . ?
O7 H7A 0.82(3) . ?
N1 C13 1.343(2) . ?
N1 C17 1.352(2) . ?
N2 C22 1.338(2) . ?
N2 C18 1.351(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.407(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.517(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.98(2) . ?
C4 C5 1.381(3) . ?
C4 H4 0.91(2) . ?
C5 C6 1.402(2) . ?
C5 H5A 0.93(2) . ?
C6 C10 1.514(2) . ?
C7 C8 1.530(3) . ?
C7 C9 1.540(3) . ?
C7 H7 0.97(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C12 1.533(2) . ?
C10 C11 1.533(2) . ?
C10 H10 0.93(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(2) . ?
C13 H13 0.95(2) . ?
C14 C15 1.385(3) . ?
C14 H14 0.89(2) . ?
C15 C16 1.388(3) . ?
C15 H15 0.91(2) . ?
C16 C17 1.395(2) . ?
C16 H16 0.90(2) . ?
C17 C18 1.485(2) . ?
C18 C19 1.394(2) . ?
C19 C20 1.381(3) . ?
C19 H19 0.94(2) . ?
C20 C21 1.387(3) . ?
C20 H20 0.95(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.92(2) . ?
C22 H22 0.88(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 104.30(5) . 3_666 ?
O2 Co1 N2 165.08(5) . . ?
O3 Co1 N2 90.18(5) 3_666 . ?
O2 Co1 N1 89.94(5) . . ?
O3 Co1 N1 165.57(5) 3_666 . ?
N2 Co1 N1 75.76(5) . . ?
O2 Co1 O5 90.07(5) . . ?
O3 Co1 O5 88.21(5) 3_666 . ?
N2 Co1 O5 93.98(5) . . ?
N1 Co1 O5 89.48(5) . . ?
O2 Co1 O6 84.24(5) . . ?
O3 Co1 O6 86.14(5) 3_666 . ?
N2 Co1 O6 93.36(5) . . ?
N1 Co1 O6 97.78(5) . . ?
O5 Co1 O6 170.75(4) . . ?
O3 P1 O2 114.22(6) . . ?
O3 P1 O4 112.12(6) . . ?
O2 P1 O4 112.82(6) . . ?
O3 P1 O1 103.83(6) . . ?
O2 P1 O1 105.40(6) . . ?
O4 P1 O1 107.58(6) . . ?
C1 O1 P1 121.15(9) . . ?
P1 O2 Co1 129.98(7) . . ?
P1 O3 Co1 137.49(7) . 3_666 ?
C23 O5 Co1 116.50(10) . . ?
C23 O5 H5 106.1(16) . . ?
Co1 O5 H5 97.8(16) . . ?
C24 O6 Co1 123.21(10) . . ?
C24 O6 H6 108.3(16) . . ?
Co1 O6 H6 97.8(16) . . ?
C25 O7 H7A 109(2) . . ?
C13 N1 C17 118.66(14) . . ?
C13 N1 Co1 124.67(11) . . ?
C17 N1 Co1 116.66(11) . . ?
C22 N2 C18 119.00(14) . . ?
C22 N2 Co1 123.30(11) . . ?
C18 N2 Co1 117.67(11) . . ?
C6 C1 O1 119.14(14) . . ?
C6 C1 C2 122.62(15) . . ?
O1 C1 C2 118.21(14) . . ?
C3 C2 C1 117.26(15) . . ?
C3 C2 C7 122.41(16) . . ?
C1 C2 C7 120.32(15) . . ?
C4 C3 C2 121.54(16) . . ?
C4 C3 H3 117.7(12) . . ?
C2 C3 H3 120.7(12) . . ?
C5 C4 C3 119.56(16) . . ?
C5 C4 H4 117.5(13) . . ?
C3 C4 H4 122.9(13) . . ?
C4 C5 C6 121.58(16) . . ?
C4 C5 H5A 117.8(12) . . ?
C6 C5 H5A 120.6(12) . . ?
C1 C6 C5 117.33(15) . . ?
C1 C6 C10 122.32(15) . . ?
C5 C6 C10 120.33(15) . . ?
C2 C7 C8 113.26(16) . . ?
C2 C7 C9 110.46(15) . . ?
C8 C7 C9 110.04(16) . . ?
C2 C7 H7 107.7(11) . . ?
C8 C7 H7 107.4(11) . . ?
C9 C7 H7 107.8(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 C12 110.92(15) . . ?
C6 C10 C11 111.14(15) . . ?
C12 C10 C11 111.40(16) . . ?
C6 C10 H10 107.5(11) . . ?
C12 C10 H10 107.4(11) . . ?
C11 C10 H10 108.3(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 122.42(16) . . ?
N1 C13 H13 116.7(12) . . ?
C14 C13 H13 120.9(12) . . ?
C15 C14 C13 118.93(17) . . ?
C15 C14 H14 120.0(13) . . ?
C13 C14 H14 121.1(13) . . ?
C14 C15 C16 119.34(16) . . ?
C14 C15 H15 119.8(14) . . ?
C16 C15 H15 120.9(14) . . ?
C15 C16 C17 118.63(16) . . ?
C15 C16 H16 122.7(14) . . ?
C17 C16 H16 118.7(14) . . ?
N1 C17 C16 122.02(15) . . ?
N1 C17 C18 114.69(14) . . ?
C16 C17 C18 123.29(15) . . ?
N2 C18 C19 121.37(15) . . ?
N2 C18 C17 115.18(14) . . ?
C19 C18 C17 123.46(15) . . ?
C20 C19 C18 119.18(16) . . ?
C20 C19 H19 122.3(13) . . ?
C18 C19 H19 118.5(13) . . ?
C19 C20 C21 119.32(16) . . ?
C19 C20 H20 120.7(13) . . ?
C21 C20 H20 120.0(13) . . ?
C22 C21 C20 118.54(17) . . ?
C22 C21 H21 118.8(14) . . ?
C20 C21 H21 122.6(14) . . ?
N2 C22 C21 122.57(17) . . ?
N2 C22 H22 115.4(13) . . ?
C21 C22 H22 121.9(13) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O3 P1 O1 C1 -129.31(12) . . . . ?
O2 P1 O1 C1 -8.91(13) . . . . ?
O4 P1 O1 C1 111.70(12) . . . . ?
O3 P1 O2 Co1 -77.95(10) . . . . ?
O4 P1 O2 Co1 51.63(11) . . . . ?
O1 P1 O2 Co1 168.74(8) . . . . ?
O2 P1 O3 Co1 109.17(10) . . . 3_666 ?
O4 P1 O3 Co1 -20.76(12) . . . 3_666 ?
O1 P1 O3 Co1 -136.60(9) . . . 3_666 ?
P1 O1 C1 C6 -90.42(15) . . . . ?
P1 O1 C1 C2 91.35(15) . . . . ?
C6 C1 C2 C3 3.4(2) . . . . ?
O1 C1 C2 C3 -178.46(14) . . . . ?
C6 C1 C2 C7 -175.40(15) . . . . ?
O1 C1 C2 C7 2.8(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C7 C2 C3 C4 177.82(16) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
O1 C1 C6 C5 179.01(13) . . . . ?
C2 C1 C6 C5 -2.8(2) . . . . ?
O1 C1 C6 C10 0.5(2) . . . . ?
C2 C1 C6 C10 178.60(14) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C10 178.43(15) . . . . ?
C3 C2 C7 C8 22.3(2) . . . . ?
C1 C2 C7 C8 -158.94(16) . . . . ?
C3 C2 C7 C9 -101.6(2) . . . . ?
C1 C2 C7 C9 77.1(2) . . . . ?
C1 C6 C10 C12 114.23(18) . . . . ?
C5 C6 C10 C12 -64.3(2) . . . . ?
C1 C6 C10 C11 -121.25(18) . . . . ?
C5 C6 C10 C11 60.2(2) . . . . ?
C17 N1 C13 C14 1.2(2) . . . . ?
Co1 N1 C13 C14 -177.40(13) . . . . ?
N1 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C13 N1 C17 C16 -1.2(2) . . . . ?
Co1 N1 C17 C16 177.52(12) . . . . ?
C13 N1 C17 C18 178.91(13) . . . . ?
Co1 N1 C17 C18 -2.33(17) . . . . ?
C15 C16 C17 N1 0.5(2) . . . . ?
C15 C16 C17 C18 -179.66(15) . . . . ?
C22 N2 C18 C19 -1.2(2) . . . . ?
Co1 N2 C18 C19 -179.24(12) . . . . ?
C22 N2 C18 C17 178.60(14) . . . . ?
Co1 N2 C18 C17 0.56(17) . . . . ?
N1 C17 C18 N2 1.2(2) . . . . ?
C16 C17 C18 N2 -178.67(15) . . . . ?
N1 C17 C18 C19 -179.02(15) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
N2 C18 C19 C20 0.7(2) . . . . ?
C17 C18 C19 C20 -179.09(15) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
C18 N2 C22 C21 0.3(3) . . . . ?
Co1 N2 C22 C21 178.20(13) . . . . ?
C20 C21 C22 N2 1.1(3) . . . . ?

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
C24 H24A O3 0.98 2.60 3.182(2) 118.0 3_666
C13 H13 O2 0.95(2) 2.465(19) 3.051(2) 120.0(14) .
C19 H19 O5 0.94(2) 2.55(2) 3.394(2) 149.8(17) 3_566
C22 H22 O3 0.88(2) 2.41(2) 2.997(2) 124.5(16) 3_666
O7 H7A O4 0.82(3) 2.00(3) 2.806(2) 168(3) .
O6 H6 O4 0.799(16) 1.969(16) 2.7636(17) 172(2) .
O5 H5 O4 0.84(2) 1.83(2) 2.6621(17) 173(2) 3_666

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.056

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_NEWRM118
_database_code_depnum_ccdc_archive 'CCDC 1024705'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 Co2 N4 O14 P2'
_chemical_formula_sum            'C54 H74 Co2 N4 O14 P2'
_chemical_formula_weight         1182.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   11.3601(5)
_cell_length_b                   23.5841(11)
_cell_length_c                   11.9974(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.741(5)
_cell_angle_gamma                90.00
_cell_volume                     2895.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7664
_cell_measurement_theta_min      3.1899
_cell_measurement_theta_max      32.5151

_exptl_crystal_description       prism
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16675
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5093
_reflns_number_gt                3716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6937(2) -0.15762(10) 0.21033(19) 0.0191(5) Uani 1 1 d . . .
C2 C 0.8244(2) -0.14121(10) 0.24878(19) 0.0205(5) Uani 1 1 d . . .
C3 C 0.9083(2) -0.18102(11) 0.2383(2) 0.0257(6) Uani 1 1 d . . .
H3 H 0.9965 -0.1708 0.2602 0.031 Uiso 1 1 calc R . .
C4 C 0.8666(2) -0.23545(11) 0.1966(2) 0.0264(6) Uani 1 1 d . . .
H4 H 0.9258 -0.2621 0.1897 0.032 Uiso 1 1 calc R . .
C5 C 0.7399(2) -0.25084(11) 0.1653(2) 0.0249(6) Uani 1 1 d . . .
H5 H 0.7127 -0.2885 0.1387 0.030 Uiso 1 1 calc R . .
C6 C 0.6498(2) -0.21219(10) 0.17164(19) 0.0180(5) Uani 1 1 d . . .
C7 C 0.8693(2) -0.08356(11) 0.3059(2) 0.0274(6) Uani 1 1 d . . .
H7 H 0.8027 -0.0552 0.2537 0.033 Uiso 1 1 calc R . .
C8 C 0.8736(3) -0.08228(13) 0.4357(2) 0.0387(7) Uani 1 1 d . . .
H8A H 0.7876 -0.0925 0.4301 0.058 Uiso 1 1 calc R . .
H8B H 0.8970 -0.0441 0.4705 0.058 Uiso 1 1 calc R . .
H8C H 0.9390 -0.1094 0.4893 0.058 Uiso 1 1 calc R . .
C9 C 1.0015(2) -0.06515(12) 0.3127(3) 0.0397(7) Uani 1 1 d . . .
H9A H 1.0699 -0.0908 0.3677 0.060 Uiso 1 1 calc R . .
H9B H 1.0210 -0.0264 0.3449 0.060 Uiso 1 1 calc R . .
H9C H 0.9983 -0.0665 0.2298 0.060 Uiso 1 1 calc R . .
C10 C 0.5095(2) -0.22968(10) 0.1340(2) 0.0227(6) Uani 1 1 d . . .
H10 H 0.4659 -0.1989 0.1598 0.027 Uiso 1 1 calc R . .
C11 C 0.4369(2) -0.23595(12) -0.0060(2) 0.0333(7) Uani 1 1 d . . .
H11A H 0.4424 -0.2003 -0.0456 0.050 Uiso 1 1 calc R . .
H11B H 0.3451 -0.2450 -0.0292 0.050 Uiso 1 1 calc R . .
H11C H 0.4767 -0.2665 -0.0334 0.050 Uiso 1 1 calc R . .
C12 C 0.5001(3) -0.28455(11) 0.1976(2) 0.0341(7) Uani 1 1 d . . .
H12A H 0.4084 -0.2924 0.1775 0.051 Uiso 1 1 calc R . .
H12B H 0.5500 -0.2805 0.2874 0.051 Uiso 1 1 calc R . .
H12C H 0.5361 -0.3160 0.1686 0.051 Uiso 1 1 calc R . .
C13 C 0.3169(2) 0.17152(10) 0.1053(2) 0.0214(5) Uani 1 1 d . . .
H13 H 0.2982 0.1641 0.0214 0.026 Uiso 1 1 calc R . .
C14 C 0.2643(2) 0.22020(10) 0.1329(2) 0.0251(6) Uani 1 1 d . . .
H14 H 0.2111 0.2451 0.0685 0.030 Uiso 1 1 calc R . .
C15 C 0.2897(2) 0.23179(11) 0.2533(2) 0.0252(6) Uani 1 1 d . . .
H15 H 0.2549 0.2648 0.2731 0.030 Uiso 1 1 calc R . .
C16 C 0.4000(2) 0.20233(11) 0.4750(2) 0.0279(6) Uani 1 1 d . . .
H16 H 0.3669 0.2345 0.4998 0.033 Uiso 1 1 calc R . .
C17 C 0.4763(3) 0.16516(12) 0.5605(2) 0.0306(6) Uani 1 1 d . . .
H17 H 0.4952 0.1714 0.6449 0.037 Uiso 1 1 calc R . .
C18 C 0.6105(2) 0.07628(11) 0.6130(2) 0.0278(6) Uani 1 1 d . . .
H18 H 0.6329 0.0804 0.6986 0.033 Uiso 1 1 calc R . .
C19 C 0.6569(2) 0.03119(12) 0.5721(2) 0.0280(6) Uani 1 1 d . . .
H19 H 0.7114 0.0037 0.6289 0.034 Uiso 1 1 calc R . .
C20 C 0.6229(2) 0.02615(11) 0.4455(2) 0.0231(6) Uani 1 1 d . . .
H20 H 0.6560 -0.0052 0.4182 0.028 Uiso 1 1 calc R . .
C21 C 0.3678(2) 0.19421(10) 0.3465(2) 0.0207(5) Uani 1 1 d . . .
C22 C 0.4174(2) 0.14667(10) 0.31113(19) 0.0170(5) Uani 1 1 d . . .
C23 C 0.5304(2) 0.11617(11) 0.5285(2) 0.0228(6) Uani 1 1 d . . .
C24 C 0.5003(2) 0.10749(10) 0.4023(2) 0.0196(5) Uani 1 1 d . . .
C25 C 0.1817(2) 0.03193(12) 0.0401(3) 0.0396(7) Uani 1 1 d . . .
H25A H 0.1492 0.0614 0.0773 0.059 Uiso 1 1 calc R . .
H25B H 0.1190 0.0006 0.0115 0.059 Uiso 1 1 calc R . .
H25C H 0.1926 0.0479 -0.0303 0.059 Uiso 1 1 calc R . .
C26 C 0.7853(2) 0.07963(12) 0.2654(2) 0.0353(7) Uani 1 1 d . . .
H26A H 0.8037 0.0901 0.3504 0.053 Uiso 1 1 calc R . .
H26B H 0.8528 0.0956 0.2445 0.053 Uiso 1 1 calc R . .
H26C H 0.7852 0.0382 0.2582 0.053 Uiso 1 1 calc R . .
C27 C 0.8963(3) 0.13254(13) -0.0366(3) 0.0459(8) Uani 1 1 d . . .
H27A H 0.9625 0.1584 -0.0394 0.069 Uiso 1 1 calc R . .
H27B H 0.8909 0.0987 -0.0859 0.069 Uiso 1 1 calc R . .
H27C H 0.9205 0.1214 0.0494 0.069 Uiso 1 1 calc R . .
N1 N 0.39154(18) 0.13539(8) 0.19116(16) 0.0179(4) Uani 1 1 d . . .
N2 N 0.54709(17) 0.06289(8) 0.36197(16) 0.0189(4) Uani 1 1 d . . .
O1 O 0.56941(14) -0.01523(6) 0.18223(13) 0.0179(3) Uani 1 1 d . . .
O2 O 0.41148(14) 0.07691(6) -0.01745(13) 0.0176(4) Uani 1 1 d . . .
O3 O 0.38817(14) -0.08223(7) 0.05801(13) 0.0193(4) Uani 1 1 d . . .
O4 O 0.60508(14) -0.11807(6) 0.21710(13) 0.0178(4) Uani 1 1 d . . .
O5 O 0.30364(15) 0.01163(7) 0.12938(14) 0.0229(4) Uani 1 1 d . . .
O6 O 0.66104(15) 0.10131(7) 0.18274(13) 0.0216(4) Uani 1 1 d . . .
O7 O 0.77533(18) 0.15970(8) -0.08455(19) 0.0495(6) Uani 1 1 d . . .
P1 P 0.53427(6) -0.07010(2) 0.11161(5) 0.01497(14) Uani 1 1 d . . .
Co1 Co 0.48177(3) 0.060094(13) 0.16472(3) 0.01606(10) Uani 1 1 d . . .
H5W H 0.3210 -0.0177 0.1026 0.080 Uiso 1 1 d . . .
H6W H 0.6552 0.0972 0.1125 0.080 Uiso 1 1 d . . .
H7W H 0.7202 0.1381 -0.0772 0.080 Uiso 1 1 d . . .


_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
C1 C6 1.385(3) . ?
C1 O4 1.400(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.513(3) . ?
C7 C9 1.531(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.523(3) . ?
C10 C12 1.529(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.322(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(3) . ?
C14 H14 0.9500 . ?
C15 C21 1.401(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.342(4) . ?
C16 C21 1.434(3) . ?
C16 H16 0.9500 . ?
C17 C23 1.437(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C18 C23 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(3) . ?
C19 H19 0.9500 . ?
C20 N2 1.322(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C22 N1 1.365(3) . ?
C22 C24 1.429(3) . ?
C23 C24 1.415(3) . ?
C24 N2 1.359(3) . ?
C25 O5 1.417(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O6 1.422(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O7 1.394(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Co1 2.1417(19) . ?
N2 Co1 2.1517(17) . ?
O1 P1 1.5025(15) . ?
O1 Co1 2.0024(15) . ?
O2 P1 1.5122(14) 3_655 ?
O2 Co1 2.0139(14) . ?
O3 P1 1.5241(15) . ?
O4 P1 1.6263(15) . ?
O5 Co1 2.1990(15) . ?
O5 H5W 0.8214(15) . ?
O6 Co1 2.1809(15) . ?
O6 H6W 0.8221(14) . ?
O7 H7W 0.8409(17) . ?
P1 O2 1.5122(14) 3_655 ?

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
C6 C1 O4 118.3(2) . . ?
C6 C1 C2 122.8(2) . . ?
O4 C1 C2 118.8(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C7 122.9(2) . . ?
C1 C2 C7 119.9(2) . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.3(2) . . ?
C1 C6 C10 122.2(2) . . ?
C5 C6 C10 120.5(2) . . ?
C2 C7 C9 114.3(2) . . ?
C2 C7 C8 109.5(2) . . ?
C9 C7 C8 110.0(2) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.56(18) . . ?
C6 C10 C12 112.0(2) . . ?
C11 C10 C12 110.3(2) . . ?
C6 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 122.7(2) . . ?
N1 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C21 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C21 C15 H15 120.5 . . ?
C17 C16 C21 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C21 C16 H16 119.5 . . ?
C16 C17 C23 122.0(2) . . ?
C16 C17 H17 119.0 . . ?
C23 C17 H17 119.0 . . ?
C19 C18 C23 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C23 C18 H18 120.2 . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N2 C20 C19 123.3(2) . . ?
N2 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C15 C21 C22 117.6(2) . . ?
C15 C21 C16 123.5(2) . . ?
C22 C21 C16 118.9(2) . . ?
N1 C22 C21 123.0(2) . . ?
N1 C22 C24 116.7(2) . . ?
C21 C22 C24 120.27(19) . . ?
C18 C23 C24 117.3(2) . . ?
C18 C23 C17 124.6(2) . . ?
C24 C23 C17 118.1(2) . . ?
N2 C24 C23 122.9(2) . . ?
N2 C24 C22 117.27(19) . . ?
C23 C24 C22 119.8(2) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 N1 C22 117.87(19) . . ?
C13 N1 Co1 127.26(14) . . ?
C22 N1 Co1 114.86(15) . . ?
C20 N2 C24 117.69(19) . . ?
C20 N2 Co1 127.84(16) . . ?
C24 N2 Co1 114.44(14) . . ?
P1 O1 Co1 134.96(9) . . ?
P1 O2 Co1 133.76(9) 3_655 . ?
C1 O4 P1 122.91(12) . . ?
C25 O5 Co1 119.08(15) . . ?
C25 O5 H5W 108.12(19) . . ?
Co1 O5 H5W 98.94(11) . . ?
C26 O6 Co1 120.70(14) . . ?
C26 O6 H6W 106.68(18) . . ?
Co1 O6 H6W 100.95(12) . . ?
C27 O7 H7W 108.9(2) . . ?
O1 P1 O2 114.72(9) . 3_655 ?
O1 P1 O3 111.94(9) . . ?
O2 P1 O3 112.78(8) 3_655 . ?
O1 P1 O4 103.88(8) . . ?
O2 P1 O4 106.45(8) 3_655 . ?
O3 P1 O4 106.12(8) . . ?
O1 Co1 O2 103.49(6) . . ?
O1 Co1 N1 165.51(6) . . ?
O2 Co1 N1 90.44(6) . . ?
O1 Co1 N2 89.63(6) . . ?
O2 Co1 N2 166.49(7) . . ?
N1 Co1 N2 76.73(7) . . ?
O1 Co1 O6 89.12(6) . . ?
O2 Co1 O6 86.15(6) . . ?
N1 Co1 O6 95.86(6) . . ?
N2 Co1 O6 90.93(6) . . ?
O1 Co1 O5 86.16(6) . . ?
O2 Co1 O5 89.72(6) . . ?
N1 Co1 O5 90.00(6) . . ?
N2 Co1 O5 94.41(6) . . ?
O6 Co1 O5 172.85(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
C6 C1 C2 C3 4.6(3) . . . . ?
O4 C1 C2 C3 -178.69(18) . . . . ?
C6 C1 C2 C7 -171.7(2) . . . . ?
O4 C1 C2 C7 5.0(3) . . . . ?
C1 C2 C3 C4 -2.6(3) . . . . ?
C7 C2 C3 C4 173.6(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
O4 C1 C6 C5 179.81(17) . . . . ?
C2 C1 C6 C5 -3.5(3) . . . . ?
O4 C1 C6 C10 1.5(3) . . . . ?
C2 C1 C6 C10 178.20(19) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C10 178.6(2) . . . . ?
C3 C2 C7 C9 18.8(3) . . . . ?
C1 C2 C7 C9 -165.0(2) . . . . ?
C3 C2 C7 C8 -105.0(2) . . . . ?
C1 C2 C7 C8 71.1(3) . . . . ?
C1 C6 C10 C11 105.8(2) . . . . ?
C5 C6 C10 C11 -72.4(3) . . . . ?
C1 C6 C10 C12 -130.8(2) . . . . ?
C5 C6 C10 C12 51.0(3) . . . . ?
N1 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C21 -0.4(3) . . . . ?
C21 C16 C17 C23 0.7(4) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 N2 -0.3(4) . . . . ?
C14 C15 C21 C22 0.8(3) . . . . ?
C14 C15 C21 C16 -179.9(2) . . . . ?
C17 C16 C21 C15 -179.4(2) . . . . ?
C17 C16 C21 C22 -0.1(3) . . . . ?
C15 C21 C22 N1 -0.9(3) . . . . ?
C16 C21 C22 N1 179.8(2) . . . . ?
C15 C21 C22 C24 178.4(2) . . . . ?
C16 C21 C22 C24 -0.9(3) . . . . ?
C19 C18 C23 C24 0.2(3) . . . . ?
C19 C18 C23 C17 -179.9(2) . . . . ?
C16 C17 C23 C18 179.7(2) . . . . ?
C16 C17 C23 C24 -0.4(4) . . . . ?
C18 C23 C24 N2 -0.7(3) . . . . ?
C17 C23 C24 N2 179.4(2) . . . . ?
C18 C23 C24 C22 179.3(2) . . . . ?
C17 C23 C24 C22 -0.6(3) . . . . ?
N1 C22 C24 N2 0.6(3) . . . . ?
C21 C22 C24 N2 -178.8(2) . . . . ?
N1 C22 C24 C23 -179.41(19) . . . . ?
C21 C22 C24 C23 1.3(3) . . . . ?
C14 C13 N1 C22 0.0(3) . . . . ?
C14 C13 N1 Co1 -178.90(17) . . . . ?
C21 C22 N1 C13 0.5(3) . . . . ?
C24 C22 N1 C13 -178.8(2) . . . . ?
C21 C22 N1 Co1 179.51(17) . . . . ?
C24 C22 N1 Co1 0.2(2) . . . . ?
C19 C20 N2 C24 -0.1(3) . . . . ?
C19 C20 N2 Co1 -178.20(16) . . . . ?
C23 C24 N2 C20 0.6(3) . . . . ?
C22 C24 N2 C20 -179.37(19) . . . . ?
C23 C24 N2 Co1 178.93(16) . . . . ?
C22 C24 N2 Co1 -1.0(2) . . . . ?
C6 C1 O4 P1 -101.2(2) . . . . ?
C2 C1 O4 P1 82.0(2) . . . . ?
Co1 O1 P1 O2 95.88(13) . . . 3_655 ?
Co1 O1 P1 O3 -34.29(15) . . . . ?
Co1 O1 P1 O4 -148.35(11) . . . . ?
C1 O4 P1 O1 -123.88(16) . . . . ?
C1 O4 P1 O2 -2.41(18) . . . 3_655 ?
C1 O4 P1 O3 117.96(17) . . . . ?
P1 O1 Co1 O2 -44.56(13) . . . . ?
P1 O1 Co1 N1 119.2(3) . . . . ?
P1 O1 Co1 N2 138.68(12) . . . . ?
P1 O1 Co1 O6 -130.39(12) . . . . ?
P1 O1 Co1 O5 44.23(12) . . . . ?
P1 O2 Co1 O1 -41.91(14) 3_655 . . . ?
P1 O2 Co1 N1 142.11(13) 3_655 . . . ?
P1 O2 Co1 N2 124.1(2) 3_655 . . . ?
P1 O2 Co1 O6 46.26(13) 3_655 . . . ?
P1 O2 Co1 O5 -127.89(13) 3_655 . . . ?
C13 N1 Co1 O1 -161.6(2) . . . . ?
C22 N1 Co1 O1 19.5(4) . . . . ?
C13 N1 Co1 O2 2.64(19) . . . . ?
C22 N1 Co1 O2 -176.30(15) . . . . ?
C13 N1 Co1 N2 178.4(2) . . . . ?
C22 N1 Co1 N2 -0.56(14) . . . . ?
C13 N1 Co1 O6 88.81(19) . . . . ?
C22 N1 Co1 O6 -90.13(15) . . . . ?
C13 N1 Co1 O5 -87.08(19) . . . . ?
C22 N1 Co1 O5 93.97(15) . . . . ?
C20 N2 Co1 O1 3.91(18) . . . . ?
C24 N2 Co1 O1 -174.23(15) . . . . ?
C20 N2 Co1 O2 -162.5(2) . . . . ?
C24 N2 Co1 O2 19.4(4) . . . . ?
C20 N2 Co1 N1 179.0(2) . . . . ?
C24 N2 Co1 N1 0.85(14) . . . . ?
C20 N2 Co1 O6 -85.21(19) . . . . ?
C24 N2 Co1 O6 96.66(15) . . . . ?
C20 N2 Co1 O5 90.02(19) . . . . ?
C24 N2 Co1 O5 -88.11(15) . . . . ?
C26 O6 Co1 O1 -37.49(17) . . . . ?
C26 O6 Co1 O2 -141.08(17) . . . . ?
C26 O6 Co1 N1 128.87(17) . . . . ?
C26 O6 Co1 N2 52.12(17) . . . . ?
C26 O6 Co1 O5 -86.2(5) . . . . ?
C25 O5 Co1 O1 -142.30(17) . . . . ?
C25 O5 Co1 O2 -38.76(17) . . . . ?
C25 O5 Co1 N1 51.68(17) . . . . ?
C25 O5 Co1 N2 128.37(17) . . . . ?
C25 O5 Co1 O6 -93.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_SKG178
_database_code_depnum_ccdc_archive 'CCDC 1024707'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H74 Co2 N8 O10 P2'
_chemical_formula_sum            'C46 H74 Co2 N8 O10 P2'
_chemical_formula_weight         1078.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2911(16)
_cell_length_b                   11.821(3)
_cell_length_c                   12.926(3)
_cell_angle_alpha                88.042(7)
_cell_angle_beta                 78.263(7)
_cell_angle_gamma                82.427(8)
_cell_volume                     1377.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2777
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10645
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5081
_reflns_number_gt                4750
_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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0434P)²+0.7746P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5081
_refine_ls_number_parameters     373
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.92395(2) 0.10375(2) 0.37673(2) 0.01812(8) Uani 1 1 d . . . . .
P1 P 1.09396(5) -0.13986(4) 0.37645(3) 0.01844(11) Uani 1 1 d . . . . .
O1 O 1.01371(14) -0.04338(10) 0.32049(10) 0.0258(3) Uani 1 1 d . . . . .
O2 O 1.02760(14) -0.14570(11) 0.49350(9) 0.0249(3) Uani 1 1 d . . . . .
O3 O 1.25955(13) -0.13939(10) 0.35112(9) 0.0221(3) Uani 1 1 d . . . . .
O4 O 1.05584(13) -0.25737(10) 0.33327(9) 0.0202(3) Uani 1 1 d . . . . .
O5 O 1.35267(15) -0.01197(12) 0.18445(11) 0.0290(3) Uani 1 1 d . . . . .
N1 N 1.01586(17) 0.21337(13) 0.26799(12) 0.0237(3) Uani 1 1 d . . . . .
N2 N 1.15537(16) 0.18785(13) 0.21041(11) 0.0214(3) Uani 1 1 d . . . . .
N3 N 0.70314(16) 0.12420(13) 0.38940(12) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.60536(16) 0.14395(13) 0.48261(12) 0.0227(3) Uani 1 1 d . . . . .
C1 C 1.13991(19) -0.30813(14) 0.24093(13) 0.0200(3) Uani 1 1 d . . . . .
C2 C 1.2692(2) -0.38100(15) 0.24785(15) 0.0266(4) Uani 1 1 d . . . . .
C3 C 1.3529(2) -0.42873(17) 0.15371(18) 0.0345(5) Uani 1 1 d . . . . .
C4 C 1.3076(2) -0.40806(18) 0.05921(17) 0.0377(5) Uani 1 1 d . . . . .
C5 C 1.1751(3) -0.34077(17) 0.05578(15) 0.0330(5) Uani 1 1 d . . . . .
C6 C 1.0880(2) -0.28866(15) 0.14699(14) 0.0244(4) Uani 1 1 d . . . . .
C7 C 1.3118(2) -0.41251(17) 0.35319(18) 0.0347(5) Uani 1 1 d D . . . .
H7A H 1.2493 -0.3582 0.4069 0.042 Uiso 0.66(2) 1 calc R U P A 1
H7B H 1.2862 -0.3437 0.3995 0.042 Uiso 0.34(2) 1 calc R U P A 2
C8A C 1.2787(16) -0.5327(7) 0.3882(9) 0.071(3) Uani 0.66(2) 1 d D . P A 1
H8AA H 1.1741 -0.5386 0.3896 0.107 Uiso 0.66(2) 1 calc R U P A 1
H8AB H 1.2997 -0.5482 0.4590 0.107 Uiso 0.66(2) 1 calc R U P A 1
H8AC H 1.3412 -0.5884 0.3384 0.107 Uiso 0.66(2) 1 calc R U P A 1
C9A C 1.4745(6) -0.3981(10) 0.3499(5) 0.0584(19) Uani 0.66(2) 1 d D . P A 1
H9AA H 1.5391 -0.4539 0.3013 0.088 Uiso 0.66(2) 1 calc R U P A 1
H9AB H 1.4961 -0.4103 0.4209 0.088 Uiso 0.66(2) 1 calc R U P A 1
H9AC H 1.4922 -0.3208 0.3255 0.088 Uiso 0.66(2) 1 calc R U P A 1
C8B C 1.2170(19) -0.5057(15) 0.4041(13) 0.054(4) Uani 0.34(2) 1 d D . P A 2
H8BA H 1.1116 -0.4759 0.4134 0.080 Uiso 0.34(2) 1 calc R U P A 2
H8BB H 1.2409 -0.5276 0.4731 0.080 Uiso 0.34(2) 1 calc R U P A 2
H8BC H 1.2384 -0.5726 0.3582 0.080 Uiso 0.34(2) 1 calc R U P A 2
C9B C 1.4772(11) -0.4566(18) 0.3450(11) 0.058(4) Uani 0.34(2) 1 d D . P A 2
H9BA H 1.4962 -0.5362 0.3218 0.086 Uiso 0.34(2) 1 calc R U P A 2
H9BB H 1.5035 -0.4517 0.4142 0.086 Uiso 0.34(2) 1 calc R U P A 2
H9BC H 1.5372 -0.4100 0.2936 0.086 Uiso 0.34(2) 1 calc R U P A 2
C10 C 0.9394(2) -0.21952(17) 0.14586(16) 0.0330(4) Uani 1 1 d . . . . .
C11 C 0.9372(3) -0.1488(2) 0.0447(2) 0.0517(6) Uani 1 1 d . . . . .
H11A H 1.0151 -0.0987 0.0351 0.078 Uiso 1 1 calc R U . . .
H11B H 0.8405 -0.1024 0.0502 0.078 Uiso 1 1 calc R U . . .
H11C H 0.9547 -0.1999 -0.0159 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8193(3) -0.2980(2) 0.1622(2) 0.0488(6) Uani 1 1 d . . . . .
H12A H 0.8381 -0.3511 0.1029 0.073 Uiso 1 1 calc R U . . .
H12B H 0.7224 -0.2523 0.1660 0.073 Uiso 1 1 calc R U . . .
H12C H 0.8200 -0.3412 0.2282 0.073 Uiso 1 1 calc R U . . .
C13 C 1.2042(2) 0.27914(16) 0.15707(14) 0.0247(4) Uani 1 1 d . . . . .
C14 C 1.0927(2) 0.36818(17) 0.18058(16) 0.0305(4) Uani 1 1 d . . . . .
C15 C 0.9781(2) 0.32425(16) 0.24999(16) 0.0299(4) Uani 1 1 d . . . . .
C16 C 1.3556(2) 0.27135(19) 0.08897(18) 0.0371(5) Uani 1 1 d . . . . .
H16A H 1.4251 0.2943 0.1297 0.056 Uiso 1 1 calc R U . . .
H16B H 1.3535 0.3221 0.0276 0.056 Uiso 1 1 calc R U . . .
H16C H 1.3876 0.1926 0.0650 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8311(3) 0.3845(2) 0.3025(2) 0.0570(7) Uani 1 1 d . . . . .
H17A H 0.7547 0.3678 0.2650 0.085 Uiso 1 1 calc R U . . .
H17B H 0.8353 0.4669 0.3010 0.085 Uiso 1 1 calc R U . . .
H17C H 0.8068 0.3583 0.3760 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4649(2) 0.15373(16) 0.46918(15) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.4708(2) 0.14043(19) 0.36333(17) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.6204(2) 0.12186(17) 0.31592(15) 0.0295(4) Uani 1 1 d . . . . .
C21 C 0.3361(2) 0.1741(2) 0.55945(18) 0.0396(5) Uani 1 1 d . . . . .
H21A H 0.3623 0.1369 0.6232 0.059 Uiso 1 1 calc R U . . .
H21B H 0.2511 0.1425 0.5429 0.059 Uiso 1 1 calc R U . . .
H21C H 0.3102 0.2564 0.5715 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6920(3) 0.1002(2) 0.20270(17) 0.0475(6) Uani 1 1 d . . . . .
H22A H 0.7013 0.1731 0.1652 0.071 Uiso 1 1 calc R U . . .
H22B H 0.6311 0.0561 0.1701 0.071 Uiso 1 1 calc R U . . .
H22C H 0.7906 0.0571 0.1986 0.071 Uiso 1 1 calc R U . . .
C23 C 1.3435(3) -0.0765(2) 0.09728(18) 0.0523(7) Uani 1 1 d . . . . .
H23A H 1.2391 -0.0791 0.0952 0.078 Uiso 1 1 calc R U . . .
H23B H 1.3927 -0.1543 0.1038 0.078 Uiso 1 1 calc R U . . .
H23C H 1.3922 -0.0412 0.0321 0.078 Uiso 1 1 calc R U . . .
H3 H 1.442(3) -0.477(2) 0.1565(18) 0.035(6) Uiso 1 1 d . . . . .
H19 H 0.391(3) 0.1419(19) 0.3314(18) 0.034(6) Uiso 1 1 d . . . . .
H5 H 1.138(3) -0.330(2) -0.009(2) 0.046(7) Uiso 1 1 d . . . . .
H14 H 1.092(3) 0.444(2) 0.1580(19) 0.042(6) Uiso 1 1 d . . . . .
H4A H 1.365(3) -0.444(2) -0.001(2) 0.045(7) Uiso 1 1 d . . . . .
H4 H 0.638(2) 0.1441(18) 0.5411(18) 0.029(6) Uiso 1 1 d . . . . .
H2 H 1.200(2) 0.1187(19) 0.2079(16) 0.024(5) Uiso 1 1 d . . . . .
H10 H 0.918(3) -0.170(2) 0.2050(19) 0.037(6) Uiso 1 1 d . . . . .
H5A H 1.327(3) -0.052(2) 0.238(2) 0.051(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.9196(12) 2_756 ?
Co1 O1 1.9252(13) . ?
Co1 N3 2.0074(15) . ?
Co1 N1 2.0157(15) . ?
P1 O3 1.5071(13) . ?
P1 O2 1.5162(13) . ?
P1 O1 1.5226(13) . ?
P1 O4 1.6217(12) . ?
O2 Co1 1.9196(12) 2_756 ?
O4 C1 1.393(2) . ?
O5 C23 1.405(3) . ?
O5 H5A 0.84(3) . ?
N1 C15 1.337(2) . ?
N1 N2 1.358(2) . ?
N2 C13 1.340(2) . ?
N2 H2 0.86(2) . ?
N3 C20 1.341(2) . ?
N3 N4 1.360(2) . ?
N4 C18 1.341(2) . ?
N4 H4 0.87(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.515(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.94(2) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.93(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.96(3) . ?
C6 C10 1.512(3) . ?
C7 C8A 1.527(7) . ?
C7 C9A 1.536(6) . ?
C7 C9B 1.540(10) . ?
C7 C8B 1.547(13) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10 C12 1.521(3) . ?
C10 C11 1.530(3) . ?
C10 H10 0.95(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.371(3) . ?
C13 C16 1.493(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.93(3) . ?
C15 C17 1.494(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.372(3) . ?
C18 C21 1.492(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.91(2) . ?
C20 C22 1.495(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 116.50(5) 2_756 . ?
O2 Co1 N3 109.99(6) 2_756 . ?
O1 Co1 N3 111.85(6) . . ?
O2 Co1 N1 104.75(6) 2_756 . ?
O1 Co1 N1 103.20(6) . . ?
N3 Co1 N1 109.96(6) . . ?
O3 P1 O2 114.37(7) . . ?
O3 P1 O1 112.09(7) . . ?
O2 P1 O1 112.34(7) . . ?
O3 P1 O4 108.79(7) . . ?
O2 P1 O4 102.30(7) . . ?
O1 P1 O4 106.08(7) . . ?
P1 O1 Co1 127.41(8) . . ?
P1 O2 Co1 137.09(8) . 2_756 ?
C1 O4 P1 121.29(10) . . ?
C23 O5 H5A 105.8(18) . . ?
C15 N1 N2 105.28(15) . . ?
C15 N1 Co1 131.92(13) . . ?
N2 N1 Co1 121.52(11) . . ?
C13 N2 N1 111.62(15) . . ?
C13 N2 H2 127.6(14) . . ?
N1 N2 H2 120.7(14) . . ?
C20 N3 N4 105.73(15) . . ?
C20 N3 Co1 130.85(13) . . ?
N4 N3 Co1 123.42(11) . . ?
C18 N4 N3 111.39(15) . . ?
C18 N4 H4 128.9(14) . . ?
N3 N4 H4 119.6(14) . . ?
O4 C1 C6 118.76(15) . . ?
O4 C1 C2 118.18(15) . . ?
C6 C1 C2 122.98(16) . . ?
C3 C2 C1 116.92(18) . . ?
C3 C2 C7 121.34(18) . . ?
C1 C2 C7 121.65(17) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 120.4(14) . . ?
C2 C3 H3 118.2(14) . . ?
C3 C4 C5 120.31(19) . . ?
C3 C4 H4A 118.1(16) . . ?
C5 C4 H4A 121.5(16) . . ?
C4 C5 C6 120.87(19) . . ?
C4 C5 H5 121.6(15) . . ?
C6 C5 H5 117.5(15) . . ?
C1 C6 C5 117.32(18) . . ?
C1 C6 C10 120.97(16) . . ?
C5 C6 C10 121.62(17) . . ?
C2 C7 C8A 111.4(4) . . ?
C2 C7 C9A 111.1(3) . . ?
C8A C7 C9A 111.8(4) . . ?
C2 C7 C9B 114.0(5) . . ?
C2 C7 C8B 107.2(6) . . ?
C9B C7 C8B 109.5(6) . . ?
C2 C7 H7A 107.5 . . ?
C8A C7 H7A 107.5 . . ?
C9A C7 H7A 107.5 . . ?
C2 C7 H7B 108.7 . . ?
C9B C7 H7B 108.7 . . ?
C8B C7 H7B 108.7 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C6 C10 C12 109.79(17) . . ?
C6 C10 C11 113.06(19) . . ?
C12 C10 C11 110.28(18) . . ?
C6 C10 H10 107.1(14) . . ?
C12 C10 H10 106.9(14) . . ?
C11 C10 H10 109.4(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 106.84(16) . . ?
N2 C13 C16 121.00(17) . . ?
C14 C13 C16 132.16(18) . . ?
C13 C14 C15 105.96(17) . . ?
C13 C14 H14 128.4(15) . . ?
C15 C14 H14 125.6(15) . . ?
N1 C15 C14 110.29(17) . . ?
N1 C15 C17 120.94(18) . . ?
C14 C15 C17 128.77(18) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 106.86(17) . . ?
N4 C18 C21 122.11(18) . . ?
C19 C18 C21 131.03(18) . . ?
C18 C19 C20 106.36(17) . . ?
C18 C19 H19 126.1(14) . . ?
C20 C19 H19 127.5(14) . . ?
N3 C20 C19 109.67(17) . . ?
N3 C20 C22 120.54(18) . . ?
C19 C20 C22 129.78(18) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O3 P1 O1 Co1 -96.26(10) . . . . ?
O2 P1 O1 Co1 34.15(12) . . . . ?
O4 P1 O1 Co1 145.13(9) . . . . ?
O3 P1 O2 Co1 26.10(14) . . . 2_756 ?
O1 P1 O2 Co1 -103.13(12) . . . 2_756 ?
O4 P1 O2 Co1 143.54(11) . . . 2_756 ?
O3 P1 O4 C1 -34.46(14) . . . . ?
O2 P1 O4 C1 -155.82(12) . . . . ?
O1 P1 O4 C1 86.30(13) . . . . ?
C15 N1 N2 C13 -0.4(2) . . . . ?
Co1 N1 N2 C13 -168.96(12) . . . . ?
C20 N3 N4 C18 0.1(2) . . . . ?
Co1 N3 N4 C18 -179.67(12) . . . . ?
P1 O4 C1 C6 -97.99(16) . . . . ?
P1 O4 C1 C2 85.10(17) . . . . ?
O4 C1 C2 C3 -178.67(15) . . . . ?
C6 C1 C2 C3 4.6(3) . . . . ?
O4 C1 C2 C7 5.0(2) . . . . ?
C6 C1 C2 C7 -171.80(17) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C7 C2 C3 C4 174.23(18) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
O4 C1 C6 C5 179.95(15) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
O4 C1 C6 C10 -3.5(2) . . . . ?
C2 C1 C6 C10 173.26(17) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C10 -176.99(18) . . . . ?
C3 C2 C7 C8A -73.1(7) . . . . ?
C1 C2 C7 C8A 103.1(7) . . . . ?
C3 C2 C7 C9A 52.1(5) . . . . ?
C1 C2 C7 C9A -131.6(5) . . . . ?
C3 C2 C7 C9B 24.0(10) . . . . ?
C1 C2 C7 C9B -159.7(9) . . . . ?
C3 C2 C7 C8B -97.3(8) . . . . ?
C1 C2 C7 C8B 78.9(8) . . . . ?
C1 C6 C10 C12 -90.6(2) . . . . ?
C5 C6 C10 C12 85.8(2) . . . . ?
C1 C6 C10 C11 145.79(18) . . . . ?
C5 C6 C10 C11 -37.8(3) . . . . ?
N1 N2 C13 C14 0.1(2) . . . . ?
N1 N2 C13 C16 179.49(17) . . . . ?
N2 C13 C14 C15 0.2(2) . . . . ?
C16 C13 C14 C15 -179.0(2) . . . . ?
N2 N1 C15 C14 0.6(2) . . . . ?
Co1 N1 C15 C14 167.39(14) . . . . ?
N2 N1 C15 C17 -178.7(2) . . . . ?
Co1 N1 C15 C17 -11.8(3) . . . . ?
C13 C14 C15 N1 -0.5(2) . . . . ?
C13 C14 C15 C17 178.6(2) . . . . ?
N3 N4 C18 C19 -0.3(2) . . . . ?
N3 N4 C18 C21 179.20(17) . . . . ?
N4 C18 C19 C20 0.3(2) . . . . ?
C21 C18 C19 C20 -179.1(2) . . . . ?
N4 N3 C20 C19 0.1(2) . . . . ?
Co1 N3 C20 C19 179.87(14) . . . . ?
N4 N3 C20 C22 -179.17(19) . . . . ?
Co1 N3 C20 C22 0.6(3) . . . . ?
C18 C19 C20 N3 -0.3(2) . . . . ?
C18 C19 C20 C22 178.9(2) . . . . ?

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
N4 H4 O3 0.87(2) 1.83(2) 2.696(2) 170(2) 2_756
N2 H2 O5 0.86(2) 1.94(2) 2.778(2) 162(2) .
O5 H5A O3 0.84(3) 1.82(3) 2.6500(19) 176(3) .

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.051

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_SKG097
_database_code_depnum_ccdc_archive 'CCDC 1024708'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H92 Co4 N8 O16 P4'
_chemical_formula_sum            'C68 H92 Co4 N8 O16 P4'
_chemical_formula_weight         1637.10

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   29.3794(12)
_cell_length_b                   14.5450(4)
_cell_length_c                   19.9624(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.705(4)
_cell_angle_gamma                90.00
_cell_volume                     7925.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11000
_cell_measurement_theta_min      4.9180
_cell_measurement_theta_max      34.9357

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-black
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38779
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.93
_diffrn_reflns_theta_max         35.02
_reflns_number_total             16207
_reflns_number_gt                10700
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0598P)²+1.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16207
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.557497(9) 0.498762(17) 0.203482(13) 0.01627(6) Uani 1 1 d . . .
Co2 Co 0.555711(10) 0.286969(18) 0.355586(14) 0.01884(7) Uani 1 1 d . . .
P1 P 0.561640(18) 0.50072(3) 0.36546(2) 0.01665(10) Uani 1 1 d . . .
P2 P 0.561806(19) 0.28421(3) 0.19857(3) 0.01865(10) Uani 1 1 d . . .
O1A O 0.58226(5) 0.51202(10) 0.30691(7) 0.0232(3) Uani 1 1 d . . .
O2A O 0.56964(6) 0.40600(10) 0.40019(7) 0.0246(3) Uani 1 1 d . . .
O3A O 0.50978(5) 0.53484(10) 0.34344(8) 0.0240(3) Uani 1 1 d . . .
O4A O 0.59493(5) 0.56268(9) 0.43278(7) 0.0191(3) Uani 1 1 d . . .
O1B O 0.56748(6) 0.37772(9) 0.16882(7) 0.0230(3) Uani 1 1 d . . .
O2B O 0.58274(6) 0.28216(10) 0.28045(7) 0.0237(3) Uani 1 1 d . . .
O3B O 0.51045(6) 0.24616(11) 0.16614(8) 0.0272(3) Uani 1 1 d . . .
O4B O 0.59398(6) 0.21382(9) 0.17233(7) 0.0227(3) Uani 1 1 d . . .
N1A N 0.59899(6) 0.58987(12) 0.17363(9) 0.0217(3) Uani 1 1 d . . .
N2A N 0.58538(11) 0.51155(18) 0.06767(12) 0.0550(7) Uani 1 1 d . . .
H2AA H 0.5730 0.4659 0.0845 0.066 Uiso 1 1 calc R . .
H2AB H 0.5868 0.5076 0.0245 0.066 Uiso 1 1 calc R . .
N1B N 0.59363(7) 0.18343(12) 0.42224(9) 0.0236(3) Uani 1 1 d . . .
N2B N 0.66616(8) 0.21982(16) 0.40706(11) 0.0400(5) Uani 1 1 d . . .
H2BA H 0.6512 0.2659 0.3790 0.048 Uiso 1 1 calc R . .
H2BB H 0.6973 0.2091 0.4159 0.048 Uiso 1 1 calc R . .
C1A C 0.61720(7) 0.64598(13) 0.42749(9) 0.0192(4) Uani 1 1 d . . .
C2A C 0.66469(8) 0.64250(15) 0.42694(10) 0.0239(4) Uani 1 1 d . . .
C3A C 0.68786(9) 0.72679(17) 0.42721(12) 0.0325(5) Uani 1 1 d . . .
H3AA H 0.7202 0.7275 0.4271 0.039 Uiso 1 1 calc R . .
C4A C 0.66421(10) 0.80913(18) 0.42770(13) 0.0384(6) Uani 1 1 d . . .
H4AA H 0.6805 0.8656 0.4280 0.046 Uiso 1 1 calc R . .
C5A C 0.61737(9) 0.80987(16) 0.42773(12) 0.0323(5) Uani 1 1 d . . .
H5AA H 0.6017 0.8670 0.4279 0.039 Uiso 1 1 calc R . .
C6A C 0.59234(8) 0.72760(14) 0.42750(10) 0.0229(4) Uani 1 1 d . . .
C7A C 0.68948(8) 0.55086(16) 0.42758(12) 0.0287(5) Uani 1 1 d . . .
H7AA H 0.6641 0.5085 0.3951 0.034 Uiso 1 1 calc R . .
C8A C 0.73085(9) 0.5567(2) 0.39872(13) 0.0399(6) Uani 1 1 d . . .
H8AA H 0.7186 0.5855 0.3509 0.060 Uiso 1 1 calc R . .
H8AB H 0.7428 0.4947 0.3951 0.060 Uiso 1 1 calc R . .
H8AC H 0.7577 0.5937 0.4316 0.060 Uiso 1 1 calc R . .
C9A C 0.70789(10) 0.50809(19) 0.50337(14) 0.0380(6) Uani 1 1 d . . .
H9AA H 0.6809 0.5051 0.5209 0.057 Uiso 1 1 calc R . .
H9AB H 0.7343 0.5460 0.5362 0.057 Uiso 1 1 calc R . .
H9AC H 0.7202 0.4459 0.5013 0.057 Uiso 1 1 calc R . .
C10A C 0.54064(8) 0.72934(15) 0.42654(11) 0.0271(4) Uani 1 1 d . . .
H10A H 0.5311 0.6647 0.4324 0.032 Uiso 1 1 calc R . .
C11A C 0.53649(15) 0.7861(3) 0.4884(2) 0.0815(14) Uani 1 1 d . . .
H11A H 0.5599 0.7631 0.5343 0.122 Uiso 1 1 calc R . .
H11B H 0.5032 0.7810 0.4882 0.122 Uiso 1 1 calc R . .
H11C H 0.5437 0.8507 0.4823 0.122 Uiso 1 1 calc R . .
C12A C 0.50552(11) 0.7643(2) 0.35367(18) 0.0562(8) Uani 1 1 d . . .
H12A H 0.5067 0.7232 0.3154 0.084 Uiso 1 1 calc R . .
H12B H 0.5152 0.8264 0.3453 0.084 Uiso 1 1 calc R . .
H12C H 0.4721 0.7656 0.3535 0.084 Uiso 1 1 calc R . .
C13A C 0.60195(9) 0.58686(18) 0.10770(11) 0.0314(5) Uani 1 1 d . . .
C14A C 0.62239(10) 0.6606(2) 0.08264(13) 0.0428(6) Uani 1 1 d . . .
H14A H 0.6236 0.6587 0.0358 0.051 Uiso 1 1 calc R . .
C15A C 0.64047(10) 0.7350(2) 0.12643(16) 0.0445(7) Uani 1 1 d . . .
H15A H 0.6539 0.7855 0.1098 0.053 Uiso 1 1 calc R . .
C16A C 0.63913(9) 0.73650(17) 0.19559(15) 0.0376(6) Uani 1 1 d . . .
H16A H 0.6524 0.7867 0.2272 0.045 Uiso 1 1 calc R . .
C17A C 0.61808(8) 0.66335(15) 0.21663(12) 0.0269(4) Uani 1 1 d . . .
H17A H 0.6168 0.6642 0.2635 0.032 Uiso 1 1 calc R . .
C1B C 0.63681(8) 0.17125(15) 0.21868(11) 0.0259(4) Uani 1 1 d . . .
C2B C 0.63157(10) 0.08611(16) 0.24858(12) 0.0315(5) Uani 1 1 d . . .
C3B C 0.67485(11) 0.04219(19) 0.29140(14) 0.0438(7) Uani 1 1 d . . .
H3BA H 0.6732 -0.0155 0.3126 0.053 Uiso 1 1 calc R . .
C4B C 0.71988(12) 0.0811(2) 0.30335(16) 0.0527(8) Uani 1 1 d . . .
H4BA H 0.7488 0.0500 0.3326 0.063 Uiso 1 1 calc R . .
C5B C 0.72341(10) 0.1651(2) 0.27317(15) 0.0469(7) Uani 1 1 d . . .
H5BA H 0.7548 0.1910 0.2822 0.056 Uiso 1 1 calc R . .
C6B C 0.68143(9) 0.21236(17) 0.22954(13) 0.0330(5) Uani 1 1 d . . .
C7B C 0.58108(10) 0.04611(16) 0.23302(13) 0.0359(5) Uani 1 1 d . . .
H7BA H 0.5593 0.0976 0.2358 0.043 Uiso 1 1 calc R . .
C8B C 0.55980(13) 0.00699(19) 0.15655(15) 0.0499(8) Uani 1 1 d . . .
H8BA H 0.5589 0.0553 0.1218 0.075 Uiso 1 1 calc R . .
H8BB H 0.5265 -0.0156 0.1467 0.075 Uiso 1 1 calc R . .
H8BC H 0.5804 -0.0438 0.1521 0.075 Uiso 1 1 calc R . .
C9B C 0.58019(13) -0.02692(19) 0.28791(15) 0.0468(7) Uani 1 1 d . . .
H9BA H 0.5947 -0.0015 0.3367 0.070 Uiso 1 1 calc R . .
H9BB H 0.5990 -0.0807 0.2837 0.070 Uiso 1 1 calc R . .
H9BC H 0.5462 -0.0452 0.2783 0.070 Uiso 1 1 calc R . .
C10B C 0.68474(10) 0.30489(18) 0.19652(15) 0.0391(6) Uani 1 1 d . . .
H10B H 0.6509 0.3218 0.1634 0.047 Uiso 1 1 calc R . .
C11B C 0.70193(16) 0.3789(2) 0.2538(2) 0.0699(10) Uani 1 1 d . . .
H11D H 0.6806 0.3797 0.2817 0.105 Uiso 1 1 calc R . .
H11E H 0.7006 0.4388 0.2307 0.105 Uiso 1 1 calc R . .
H11F H 0.7357 0.3660 0.2860 0.105 Uiso 1 1 calc R . .
C12B C 0.71673(13) 0.3004(2) 0.15102(19) 0.0602(9) Uani 1 1 d . . .
H12D H 0.7041 0.2528 0.1140 0.090 Uiso 1 1 calc R . .
H12E H 0.7505 0.2855 0.1821 0.090 Uiso 1 1 calc R . .
H12F H 0.7161 0.3600 0.1278 0.090 Uiso 1 1 calc R . .
C13B C 0.64103(9) 0.16496(16) 0.43695(11) 0.0300(5) Uani 1 1 d . . .
C14B C 0.66489(10) 0.09183(19) 0.48414(14) 0.0410(6) Uani 1 1 d . . .
H14B H 0.6986 0.0796 0.4948 0.049 Uiso 1 1 calc R . .
C15B C 0.63875(11) 0.03969(18) 0.51375(14) 0.0426(6) Uani 1 1 d . . .
H15B H 0.6543 -0.0090 0.5458 0.051 Uiso 1 1 calc R . .
C16B C 0.58947(11) 0.05733(16) 0.49735(13) 0.0379(6) Uani 1 1 d . . .
H16B H 0.5707 0.0209 0.5172 0.045 Uiso 1 1 calc R . .
C17B C 0.56845(9) 0.12913(15) 0.45157(11) 0.0298(5) Uani 1 1 d . . .
H17B H 0.5346 0.1412 0.4399 0.036 Uiso 1 1 calc R . .


_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 O3A 1.9210(14) 2_655 ?
Co1 O1A 1.9282(13) . ?
Co1 O1B 1.9531(14) . ?
Co1 N1A 2.0333(17) . ?
Co2 O2A 1.9205(14) . ?
Co2 O3B 1.9224(16) 2_655 ?
Co2 O2B 1.9407(14) . ?
Co2 N1B 2.0453(17) . ?
P1 O3A 1.5052(15) . ?
P1 O1A 1.5114(14) . ?
P1 O2A 1.5211(15) . ?
P1 O4A 1.6132(14) . ?
P2 O3B 1.5097(16) . ?
P2 O1B 1.5177(15) . ?
P2 O2B 1.5188(15) . ?
P2 O4B 1.6070(14) . ?
O3A Co1 1.9209(14) 2_655 ?
O4A C1A 1.400(2) . ?
O3B Co2 1.9224(16) 2_655 ?
O4B C1B 1.401(3) . ?
N1A C13A 1.351(3) . ?
N1A C17A 1.356(3) . ?
N2A C13A 1.337(3) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N1B C13B 1.340(3) . ?
N1B C17B 1.354(3) . ?
N2B C13B 1.365(3) . ?
N2B H2BA 0.8800 . ?
N2B H2BB 0.8800 . ?
C1A C6A 1.394(3) . ?
C1A C2A 1.400(3) . ?
C2A C3A 1.401(3) . ?
C2A C7A 1.517(3) . ?
C3A C4A 1.387(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.376(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.404(3) . ?
C5A H5AA 0.9500 . ?
C6A C10A 1.512(3) . ?
C7A C8A 1.528(3) . ?
C7A C9A 1.537(3) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C12A 1.526(4) . ?
C10A C11A 1.527(4) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.408(3) . ?
C14A C15A 1.369(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.396(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.372(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C1B C6B 1.383(3) . ?
C1B C2B 1.408(3) . ?
C2B C3B 1.397(4) . ?
C2B C7B 1.515(4) . ?
C3B C4B 1.376(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.382(4) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.399(3) . ?
C5B H5BA 0.9500 . ?
C6B C10B 1.517(4) . ?
C7B C8B 1.529(4) . ?
C7B C9B 1.533(3) . ?
C7B H7BA 1.0000 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.514(5) . ?
C10B C12B 1.531(4) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.422(3) . ?
C14B C15B 1.360(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.375(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Co1 O1A 114.05(6) 2_655 . ?
O3A Co1 O1B 109.62(6) 2_655 . ?
O1A Co1 O1B 115.02(6) . . ?
O3A Co1 N1A 107.42(7) 2_655 . ?
O1A Co1 N1A 102.65(6) . . ?
O1B Co1 N1A 107.38(7) . . ?
O2A Co2 O3B 114.03(7) . 2_655 ?
O2A Co2 O2B 108.24(6) . . ?
O3B Co2 O2B 118.89(6) 2_655 . ?
O2A Co2 N1B 113.00(7) . . ?
O3B Co2 N1B 100.46(7) 2_655 . ?
O2B Co2 N1B 101.31(7) . . ?
O3A P1 O1A 112.97(8) . . ?
O3A P1 O2A 113.63(9) . . ?
O1A P1 O2A 114.36(9) . . ?
O3A P1 O4A 107.19(8) . . ?
O1A P1 O4A 106.90(8) . . ?
O2A P1 O4A 100.51(7) . . ?
O3B P2 O1B 113.43(9) . . ?
O3B P2 O2B 113.39(9) . . ?
O1B P2 O2B 112.29(8) . . ?
O3B P2 O4B 103.98(8) . . ?
O1B P2 O4B 106.28(8) . . ?
O2B P2 O4B 106.59(8) . . ?
P1 O1A Co1 135.79(9) . . ?
P1 O2A Co2 129.40(9) . . ?
P1 O3A Co1 143.15(9) . 2_655 ?
C1A O4A P1 125.24(11) . . ?
P2 O1B Co1 128.06(9) . . ?
P2 O2B Co2 135.44(10) . . ?
P2 O3B Co2 138.62(10) . 2_655 ?
C1B O4B P2 124.00(12) . . ?
C13A N1A C17A 118.78(19) . . ?
C13A N1A Co1 121.73(15) . . ?
C17A N1A Co1 118.74(14) . . ?
C13A N2A H2AA 120.0 . . ?
C13A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C13B N1B C17B 118.55(19) . . ?
C13B N1B Co2 124.20(15) . . ?
C17B N1B Co2 117.22(15) . . ?
C13B N2B H2BA 120.0 . . ?
C13B N2B H2BB 120.0 . . ?
H2BA N2B H2BB 120.0 . . ?
C6A C1A O4A 118.53(18) . . ?
C6A C1A C2A 123.68(19) . . ?
O4A C1A C2A 117.67(18) . . ?
C1A C2A C3A 116.9(2) . . ?
C1A C2A C7A 120.56(19) . . ?
C3A C2A C7A 122.5(2) . . ?
C4A C3A C2A 120.8(2) . . ?
C4A C3A H3AA 119.6 . . ?
C2A C3A H3AA 119.6 . . ?
C5A C4A C3A 120.7(2) . . ?
C5A C4A H4AA 119.7 . . ?
C3A C4A H4AA 119.7 . . ?
C4A C5A C6A 121.1(2) . . ?
C4A C5A H5AA 119.5 . . ?
C6A C5A H5AA 119.5 . . ?
C1A C6A C5A 116.9(2) . . ?
C1A C6A C10A 122.57(18) . . ?
C5A C6A C10A 120.6(2) . . ?
C2A C7A C8A 113.2(2) . . ?
C2A C7A C9A 110.92(19) . . ?
C8A C7A C9A 110.75(19) . . ?
C2A C7A H7AA 107.2 . . ?
C8A C7A H7AA 107.2 . . ?
C9A C7A H7AA 107.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A C12A 109.9(2) . . ?
C6A C10A C11A 112.3(2) . . ?
C12A C10A C11A 111.2(3) . . ?
C6A C10A H10A 107.8 . . ?
C12A C10A H10A 107.8 . . ?
C11A C10A H10A 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A N1A 117.9(2) . . ?
N2A C13A C14A 121.4(2) . . ?
N1A C13A C14A 120.7(2) . . ?
C15A C14A C13A 119.4(2) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C14A C15A C16A 119.9(2) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C17A C16A C15A 118.1(2) . . ?
C17A C16A H16A 120.9 . . ?
C15A C16A H16A 120.9 . . ?
N1A C17A C16A 123.0(2) . . ?
N1A C17A H17A 118.5 . . ?
C16A C17A H17A 118.5 . . ?
C6B C1B O4B 118.70(19) . . ?
C6B C1B C2B 124.0(2) . . ?
O4B C1B C2B 117.2(2) . . ?
C3B C2B C1B 116.4(2) . . ?
C3B C2B C7B 123.4(2) . . ?
C1B C2B C7B 120.2(2) . . ?
C4B C3B C2B 121.1(3) . . ?
C4B C3B H3BA 119.4 . . ?
C2B C3B H3BA 119.4 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4BA 119.7 . . ?
C5B C4B H4BA 119.7 . . ?
C4B C5B C6B 121.0(3) . . ?
C4B C5B H5BA 119.5 . . ?
C6B C5B H5BA 119.5 . . ?
C1B C6B C5B 116.8(2) . . ?
C1B C6B C10B 121.6(2) . . ?
C5B C6B C10B 121.5(2) . . ?
C2B C7B C8B 110.8(2) . . ?
C2B C7B C9B 113.2(2) . . ?
C8B C7B C9B 110.3(2) . . ?
C2B C7B H7BA 107.4 . . ?
C8B C7B H7BA 107.4 . . ?
C9B C7B H7BA 107.4 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C10B C6B 111.1(2) . . ?
C11B C10B C12B 111.8(3) . . ?
C6B C10B C12B 111.8(2) . . ?
C11B C10B H10B 107.3 . . ?
C6B C10B H10B 107.3 . . ?
C12B C10B H10B 107.3 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B N2B 118.2(2) . . ?
N1B C13B C14B 120.9(2) . . ?
N2B C13B C14B 120.9(2) . . ?
C15B C14B C13B 119.1(2) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
C14B C15B C16B 120.2(2) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 118.1(2) . . ?
C17B C16B H16B 121.0 . . ?
C15B C16B H16B 121.0 . . ?
N1B C17B C16B 123.2(2) . . ?
N1B C17B H17B 118.4 . . ?
C16B C17B H17B 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3A P1 O1A Co1 -38.87(16) . . . . ?
O2A P1 O1A Co1 93.18(14) . . . . ?
O4A P1 O1A Co1 -156.52(12) . . . . ?
O3A Co1 O1A P1 35.29(15) 2_655 . . . ?
O1B Co1 O1A P1 -92.59(14) . . . . ?
N1A Co1 O1A P1 151.14(13) . . . . ?
O3A P1 O2A Co2 80.92(13) . . . . ?
O1A P1 O2A Co2 -50.81(15) . . . . ?
O4A P1 O2A Co2 -164.92(11) . . . . ?
O3B Co2 O2A P1 -85.57(13) 2_655 . . . ?
O2B Co2 O2A P1 49.16(14) . . . . ?
N1B Co2 O2A P1 160.53(11) . . . . ?
O1A P1 O3A Co1 87.38(17) . . . 2_655 ?
O2A P1 O3A Co1 -45.02(18) . . . 2_655 ?
O4A P1 O3A Co1 -155.13(14) . . . 2_655 ?
O3A P1 O4A C1A -88.02(16) . . . . ?
O1A P1 O4A C1A 33.37(17) . . . . ?
O2A P1 O4A C1A 153.02(16) . . . . ?
O3B P2 O1B Co1 88.42(12) . . . . ?
O2B P2 O1B Co1 -41.77(14) . . . . ?
O4B P2 O1B Co1 -157.94(10) . . . . ?
O3A Co1 O1B P2 -88.96(12) 2_655 . . . ?
O1A Co1 O1B P2 41.11(14) . . . . ?
N1A Co1 O1B P2 154.65(11) . . . . ?
O3B P2 O2B Co2 -28.17(16) . . . . ?
O1B P2 O2B Co2 102.04(13) . . . . ?
O4B P2 O2B Co2 -141.96(12) . . . . ?
O2A Co2 O2B P2 -106.60(13) . . . . ?
O3B Co2 O2B P2 25.59(15) 2_655 . . . ?
N1B Co2 O2B P2 134.36(13) . . . . ?
O1B P2 O3B Co2 -46.81(17) . . . 2_655 ?
O2B P2 O3B Co2 82.82(16) . . . 2_655 ?
O4B P2 O3B Co2 -161.82(13) . . . 2_655 ?
O3B P2 O4B C1B -128.18(17) . . . . ?
O1B P2 O4B C1B 111.85(17) . . . . ?
O2B P2 O4B C1B -8.11(18) . . . . ?
O3A Co1 N1A C13A -75.86(18) 2_655 . . . ?
O1A Co1 N1A C13A 163.60(17) . . . . ?
O1B Co1 N1A C13A 41.97(19) . . . . ?
O3A Co1 N1A C17A 94.09(16) 2_655 . . . ?
O1A Co1 N1A C17A -26.44(17) . . . . ?
O1B Co1 N1A C17A -148.07(15) . . . . ?
O2A Co2 N1B C13B -77.37(18) . . . . ?
O3B Co2 N1B C13B 160.75(17) 2_655 . . . ?
O2B Co2 N1B C13B 38.20(18) . . . . ?
O2A Co2 N1B C17B 104.38(16) . . . . ?
O3B Co2 N1B C17B -17.50(16) 2_655 . . . ?
O2B Co2 N1B C17B -140.05(15) . . . . ?
P1 O4A C1A C6A 93.51(19) . . . . ?
P1 O4A C1A C2A -90.32(19) . . . . ?
C6A C1A C2A C3A 0.7(3) . . . . ?
O4A C1A C2A C3A -175.24(17) . . . . ?
C6A C1A C2A C7A 179.51(18) . . . . ?
O4A C1A C2A C7A 3.5(3) . . . . ?
C1A C2A C3A C4A -0.3(3) . . . . ?
C7A C2A C3A C4A -179.0(2) . . . . ?
C2A C3A C4A C5A -0.2(4) . . . . ?
C3A C4A C5A C6A 0.2(4) . . . . ?
O4A C1A C6A C5A 175.23(17) . . . . ?
C2A C1A C6A C5A -0.7(3) . . . . ?
O4A C1A C6A C10A -5.4(3) . . . . ?
C2A C1A C6A C10A 178.69(18) . . . . ?
C4A C5A C6A C1A 0.2(3) . . . . ?
C4A C5A C6A C10A -179.2(2) . . . . ?
C1A C2A C7A C8A 158.13(19) . . . . ?
C3A C2A C7A C8A -23.2(3) . . . . ?
C1A C2A C7A C9A -76.7(2) . . . . ?
C3A C2A C7A C9A 102.1(2) . . . . ?
C1A C6A C10A C12A -109.9(2) . . . . ?
C5A C6A C10A C12A 69.4(3) . . . . ?
C1A C6A C10A C11A 125.7(3) . . . . ?
C5A C6A C10A C11A -54.9(3) . . . . ?
C17A N1A C13A N2A 176.3(2) . . . . ?
Co1 N1A C13A N2A -13.7(3) . . . . ?
C17A N1A C13A C14A -3.0(3) . . . . ?
Co1 N1A C13A C14A 166.98(19) . . . . ?
N2A C13A C14A C15A -177.7(3) . . . . ?
N1A C13A C14A C15A 1.6(4) . . . . ?
C13A C14A C15A C16A 0.9(4) . . . . ?
C14A C15A C16A C17A -1.9(4) . . . . ?
C13A N1A C17A C16A 2.0(3) . . . . ?
Co1 N1A C17A C16A -168.30(19) . . . . ?
C15A C16A C17A N1A 0.5(4) . . . . ?
P2 O4B C1B C6B -93.4(2) . . . . ?
P2 O4B C1B C2B 89.8(2) . . . . ?
C6B C1B C2B C3B -0.2(3) . . . . ?
O4B C1B C2B C3B 176.49(19) . . . . ?
C6B C1B C2B C7B -179.4(2) . . . . ?
O4B C1B C2B C7B -2.8(3) . . . . ?
C1B C2B C3B C4B 0.2(4) . . . . ?
C7B C2B C3B C4B 179.4(2) . . . . ?
C2B C3B C4B C5B 0.0(4) . . . . ?
C3B C4B C5B C6B -0.3(5) . . . . ?
O4B C1B C6B C5B -176.7(2) . . . . ?
C2B C1B C6B C5B 0.0(3) . . . . ?
O4B C1B C6B C10B 4.1(3) . . . . ?
C2B C1B C6B C10B -179.3(2) . . . . ?
C4B C5B C6B C1B 0.3(4) . . . . ?
C4B C5B C6B C10B 179.5(3) . . . . ?
C3B C2B C7B C8B -104.0(3) . . . . ?
C1B C2B C7B C8B 75.2(3) . . . . ?
C3B C2B C7B C9B 20.5(3) . . . . ?
C1B C2B C7B C9B -160.3(2) . . . . ?
C1B C6B C10B C11B 109.8(3) . . . . ?
C5B C6B C10B C11B -69.4(3) . . . . ?
C1B C6B C10B C12B -124.5(3) . . . . ?
C5B C6B C10B C12B 56.3(4) . . . . ?
C17B N1B C13B N2B 179.8(2) . . . . ?
Co2 N1B C13B N2B 1.6(3) . . . . ?
C17B N1B C13B C14B -2.0(3) . . . . ?
Co2 N1B C13B C14B 179.79(17) . . . . ?
N1B C13B C14B C15B 0.8(4) . . . . ?
N2B C13B C14B C15B 178.9(2) . . . . ?
C13B C14B C15B C16B 0.7(4) . . . . ?
C14B C15B C16B C17B -0.9(4) . . . . ?
C13B N1B C17B C16B 1.8(3) . . . . ?
Co2 N1B C17B C16B -179.83(18) . . . . ?
C15B C16B C17B N1B -0.4(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
N2A H2AA O1B 0.88 2.17 2.988(3) 154.3 .
N2A H2AB O4A 0.88 2.19 3.009(2) 155.6 6_565
N2A H2AB O2A 0.88 2.66 3.418(3) 145.3 6_565
N2B H2BA O2B 0.88 2.25 2.939(3) 135.5 .
C7A H7AA O1A 1.00 2.40 3.230(3) 140.2 .
C10A H10A O3A 1.00 2.51 3.235(3) 129.3 .
C10B H10B O1B 1.00 2.62 3.448(3) 139.9 .
C11A H11A O4B 0.98 2.58 3.428(4) 144.6 6_566
C8B H8BA O4B 0.98 2.57 3.150(3) 117.6 .
C17B H17B O3B 0.95 2.55 3.125(3) 119.3 2_655

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_SKG374
_database_code_depnum_ccdc_archive 'CCDC 1024709'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H84 Co4 N12 O16 P4'
_chemical_formula_sum            'C72 H84 Co4 N12 O16 P4'
_chemical_formula_weight         1733.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'

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

_cell_length_a                   18.037(3)
_cell_length_b                   18.037(3)
_cell_length_c                   30.914(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10057(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15784
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      293

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            32271
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         25.497
_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             4691
_reflns_number_gt                3454
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0826P)²+9.5907P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4691
_refine_ls_number_parameters     272
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66507(3) 0.16823(3) 0.20168(2) 0.0295(2) Uani 1 1 d . . . . .
P1 P 0.65744(6) 0.15267(6) 0.30038(3) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.62629(17) 0.13512(17) 0.25598(9) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.76289(17) 0.12825(18) 0.19517(9) 0.0425(8) Uani 1 1 d . . . . .
O3 O 0.64414(19) 0.26910(17) 0.18541(10) 0.0483(8) Uani 1 1 d . . . . .
O4 O 0.61181(17) 0.09965(16) 0.33262(9) 0.0385(7) Uani 1 1 d . . . . .
N1 N 0.61364(19) 0.1201(2) 0.15063(11) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.5424(2) -0.0433(2) 0.02636(11) 0.0393(9) Uani 1 1 d . . . . .
N3 N 0.4834(2) 0.0719(2) 0.01052(11) 0.0404(9) Uani 1 1 d . . . . .
C13 C 0.6195(3) 0.0472(3) 0.14233(14) 0.0423(11) Uani 1 1 d . . . . .
H13 H 0.6453 0.0168 0.1624 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5897(3) 0.0147(3) 0.10590(15) 0.0481(12) Uani 1 1 d . . . . .
H14 H 0.5938 -0.0373 0.1013 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5535(2) 0.0596(2) 0.07591(13) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.5471(2) 0.1343(2) 0.08430(13) 0.0386(10) Uani 1 1 d . . . . .
H16 H 0.5220 0.1659 0.0646 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5772(3) 0.1622(3) 0.12125(14) 0.0435(12) Uani 1 1 d . . . . .
H17 H 0.5725 0.2138 0.1267 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5240(2) 0.0269(2) 0.03517(14) 0.0347(10) Uani 1 1 d . . . . .
C1 C 0.5738(2) 0.1242(2) 0.36924(13) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.5001(3) 0.1444(2) 0.36502(14) 0.0395(11) Uani 1 1 d . . . . .
C3 C 0.4628(3) 0.1660(3) 0.40193(16) 0.0486(12) Uani 1 1 d . . . . .
H3 H 0.4119 0.1792 0.4000 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4980(3) 0.1690(3) 0.44186(16) 0.0492(13) Uani 1 1 d . . . . .
H4 H 0.4717 0.1847 0.4669 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5714(3) 0.1490(3) 0.44464(15) 0.0479(12) Uani 1 1 d . . . . .
H5 H 0.5952 0.1510 0.4720 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6121(3) 0.1258(3) 0.40895(14) 0.0432(11) Uani 1 1 d . . . . .
C7 C 0.4624(3) 0.1416(3) 0.32166(16) 0.0500(13) Uani 1 1 d . . . . .
H7 H 0.5019 0.1464 0.2991 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4066(6) 0.2022(4) 0.3134(3) 0.161(5) Uani 1 1 d . . . . .
H9A H 0.4323 0.2500 0.3115 0.193 Uiso 1 1 calc R U . . .
H9B H 0.3706 0.2036 0.3371 0.193 Uiso 1 1 calc R U . . .
H9C H 0.3808 0.1924 0.2861 0.193 Uiso 1 1 calc R U . . .
C8 C 0.4256(5) 0.0674(4) 0.3151(2) 0.112(3) Uani 1 1 d . . . . .
H8A H 0.3882 0.0596 0.3376 0.134 Uiso 1 1 calc R U . . .
H8B H 0.4629 0.0280 0.3167 0.134 Uiso 1 1 calc R U . . .
H8C H 0.4017 0.0663 0.2866 0.134 Uiso 1 1 calc R U . . .
C10 C 0.6926(3) 0.1033(3) 0.41163(16) 0.0652(14) Uani 1 1 d D U . . .
H10 H 0.7094 0.0815 0.3835 0.078 Uiso 0.465(6) 1 calc R U P A 3
C11A C 0.7355(6) 0.1825(5) 0.4210(4) 0.069(3) Uani 0.465(6) 1 d D U P A 3
H11A H 0.7256 0.2170 0.3971 0.083 Uiso 0.465(6) 1 calc R U P A 3
H11B H 0.7890 0.1737 0.4232 0.083 Uiso 0.465(6) 1 calc R U P A 3
H11C H 0.7173 0.2039 0.4481 0.083 Uiso 0.465(6) 1 calc R U P A 3
C12A C 0.7109(7) 0.0508(6) 0.4491(3) 0.069(3) Uani 0.465(6) 1 d D U P A 3
H12A H 0.6983 0.0748 0.4766 0.083 Uiso 0.465(6) 1 calc R U P A 3
H12B H 0.7640 0.0392 0.4487 0.083 Uiso 0.465(6) 1 calc R U P A 3
H12C H 0.6823 0.0050 0.4460 0.083 Uiso 0.465(6) 1 calc R U P A 3
C11B C 0.7295(6) 0.1116(7) 0.4556(2) 0.065(2) Uani 0.535(6) 1 d D U P A 4
H11D H 0.7392 0.1642 0.4612 0.078 Uiso 0.535(6) 1 calc R U P A 4
H11E H 0.7763 0.0841 0.4558 0.078 Uiso 0.535(6) 1 calc R U P A 4
H11F H 0.6966 0.0919 0.4781 0.078 Uiso 0.535(6) 1 calc R U P A 4
C12B C 0.6894(5) 0.0127(5) 0.4017(3) 0.063(2) Uani 0.535(6) 1 d D U P A 4
H12D H 0.6593 -0.0118 0.4239 0.075 Uiso 0.535(6) 1 calc R U P A 4
H12E H 0.7397 -0.0076 0.4021 0.075 Uiso 0.535(6) 1 calc R U P A 4
H12F H 0.6671 0.0043 0.3732 0.075 Uiso 0.535(6) 1 calc R U P A 4
H10A H 0.720(6) 0.119(6) 0.385(3) 0.075 Uiso 0.535(6) 1 d . U P A 4


_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 1.914(3) . ?
Co1 O2 1.917(3) . ?
Co1 O3 1.925(3) . ?
Co1 N1 2.026(3) . ?
P1 O3 1.497(3) 13_566 ?
P1 O2 1.509(3) 15_756 ?
P1 O1 1.517(3) . ?
P1 O4 1.608(3) . ?
O2 P1 1.509(3) 15_756 ?
O3 P1 1.497(3) 13_566 ?
O4 C1 1.395(5) . ?
N1 C13 1.344(6) . ?
N1 C17 1.354(5) . ?
N2 N3 1.335(5) 9_655 ?
N2 C18 1.337(5) . ?
N3 C18 1.333(5) . ?
N3 N2 1.335(5) 9_655 ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 C18 1.488(6) . ?
C16 C17 1.361(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C1 C2 1.386(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.504(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.509(7) . ?
C7 C9 1.508(9) . ?
C7 C8 1.509(8) . ?
C7 H7 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11B 1.520(7) . ?
C10 C12A 1.531(7) . ?
C10 C11A 1.651(8) . ?
C10 C12B 1.663(8) . ?
C10 H10 1.0000 . ?
C10 H10A 1.01(10) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

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 O2 108.12(13) . . ?
O1 Co1 O3 116.89(14) . . ?
O2 Co1 O3 120.58(15) . . ?
O1 Co1 N1 112.45(14) . . ?
O2 Co1 N1 100.28(13) . . ?
O3 Co1 N1 96.42(13) . . ?
O3 P1 O2 113.6(2) 13_566 15_756 ?
O3 P1 O1 113.75(18) 13_566 . ?
O2 P1 O1 111.98(17) 15_756 . ?
O3 P1 O4 107.25(17) 13_566 . ?
O2 P1 O4 104.92(16) 15_756 . ?
O1 P1 O4 104.31(17) . . ?
P1 O1 Co1 126.38(19) . . ?
P1 O2 Co1 139.2(2) 15_756 . ?
P1 O3 Co1 141.50(19) 13_566 . ?
C1 O4 P1 124.4(3) . . ?
C13 N1 C17 117.3(4) . . ?
C13 N1 Co1 122.2(3) . . ?
C17 N1 Co1 120.3(3) . . ?
N3 N2 C18 117.0(3) 9_655 . ?
C18 N3 N2 116.3(4) . 9_655 ?
N1 C13 C14 122.8(4) . . ?
N1 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C18 121.2(4) . . ?
C14 C15 C18 120.0(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N1 C17 C16 123.3(4) . . ?
N1 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N3 C18 N2 126.6(4) . . ?
N3 C18 C15 116.0(4) . . ?
N2 C18 C15 117.3(4) . . ?
C2 C1 O4 118.6(4) . . ?
C2 C1 C6 123.2(4) . . ?
O4 C1 C6 118.2(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C7 121.7(5) . . ?
C1 C2 C7 120.6(4) . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 116.0(4) . . ?
C5 C6 C10 123.1(4) . . ?
C1 C6 C10 120.9(4) . . ?
C2 C7 C9 115.4(5) . . ?
C2 C7 C8 110.4(4) . . ?
C9 C7 C8 109.1(6) . . ?
C2 C7 H7 107.2 . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C10 C11B 116.3(6) . . ?
C6 C10 C12A 114.6(6) . . ?
C6 C10 C11A 103.1(6) . . ?
C12A C10 C11A 107.5(6) . . ?
C6 C10 C12B 102.8(5) . . ?
C11B C10 C12B 106.2(5) . . ?
C6 C10 H10 110.4 . . ?
C12A C10 H10 110.4 . . ?
C11A C10 H10 110.4 . . ?
C6 C10 H10A 111(6) . . ?
C11B C10 H10A 120(6) . . ?
C12B C10 H10A 98(6) . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 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
O3 P1 O1 Co1 72.9(3) 13_566 . . . ?
O2 P1 O1 Co1 -57.7(3) 15_756 . . . ?
O4 P1 O1 Co1 -170.6(2) . . . . ?
O3 P1 O4 C1 -5.9(4) 13_566 . . . ?
O2 P1 O4 C1 115.3(3) 15_756 . . . ?
O1 P1 O4 C1 -126.8(3) . . . . ?
C17 N1 C13 C14 -0.6(7) . . . . ?
Co1 N1 C13 C14 -174.8(4) . . . . ?
N1 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
C13 C14 C15 C18 176.9(4) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C18 C15 C16 C17 -177.6(4) . . . . ?
C13 N1 C17 C16 -0.2(7) . . . . ?
Co1 N1 C17 C16 174.1(4) . . . . ?
C15 C16 C17 N1 0.0(7) . . . . ?
N2 N3 C18 N2 1.1(7) 9_655 . . . ?
N2 N3 C18 C15 179.1(4) 9_655 . . . ?
N3 N2 C18 N3 -1.1(7) 9_655 . . . ?
N3 N2 C18 C15 -179.1(4) 9_655 . . . ?
C16 C15 C18 N3 -8.4(6) . . . . ?
C14 C15 C18 N3 173.1(4) . . . . ?
C16 C15 C18 N2 169.9(4) . . . . ?
C14 C15 C18 N2 -8.6(6) . . . . ?
P1 O4 C1 C2 90.6(4) . . . . ?
P1 O4 C1 C6 -90.8(5) . . . . ?
O4 C1 C2 C3 177.7(4) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
O4 C1 C2 C7 -1.6(6) . . . . ?
C6 C1 C2 C7 179.8(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C7 C2 C3 C4 -179.5(4) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C10 -179.6(5) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
O4 C1 C6 C5 -178.5(4) . . . . ?
C2 C1 C6 C10 -180.0(5) . . . . ?
O4 C1 C6 C10 1.4(7) . . . . ?
C3 C2 C7 C9 36.8(8) . . . . ?
C1 C2 C7 C9 -144.0(6) . . . . ?
C3 C2 C7 C8 -87.5(6) . . . . ?
C1 C2 C7 C8 91.8(6) . . . . ?
C5 C6 C10 C11B -3.7(8) . . . . ?
C1 C6 C10 C11B 176.4(6) . . . . ?
C5 C6 C10 C12A 46.2(8) . . . . ?
C1 C6 C10 C12A -133.7(7) . . . . ?
C5 C6 C10 C11A -70.3(7) . . . . ?
C1 C6 C10 C11A 109.8(6) . . . . ?
C5 C6 C10 C12B 111.8(6) . . . . ?
C1 C6 C10 C12B -68.1(6) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073

_shelxl_version_number           2012-9


_vrf_PLAT430_SKG374              
;
PROBLEM: Short Inter D...A Contact  O2     ..  O3      ..       2.52 Ang.  
RESPONSE: O2 and O3 are the oxygen atoms from the same phosphate group. 
This distance between the oxygen atoms in the phosphate group is not unusual.
;
_vrf_PLAT242_SKG374              
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         C7 Check 
RESPONSE: The terminal methyl groups of the isopropyl moiety is disordered.
;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.250 0.750 0.250 1264 49 ' '
2 0.250 0.250 0.750 1264 49 ' '
3 0.021 0.750 0.750 7 0 ' '
4 0.250 0.250 0.250 28 1 ' '
5 0.250 0.521 0.250 7 0 ' '
6 0.250 0.979 0.250 7 0 ' '
7 0.479 0.750 0.750 7 0 ' '
8 0.521 0.250 0.250 7 0 ' '
9 0.750 0.750 0.750 28 1 ' '
10 0.750 0.021 0.750 7 0 ' '
11 0.750 0.479 0.750 7 0 ' '
12 0.979 0.250 0.250 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SKG241D
_database_code_depnum_ccdc_archive 'CCDC 1030578'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H29 Co N4 O5 P'
_chemical_formula_sum            'C19 H29 Co N4 O5 P'
_chemical_formula_weight         483.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   26.081(6)
_cell_length_b                   18.290(4)
_cell_length_c                   9.713(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4633.3(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16873
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16724
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.842
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4121
_reflns_number_gt                3922
_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       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0450P)²+12.6355P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4121
_refine_ls_number_parameters     283
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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
C1 C 0.33258(15) 0.5025(2) 0.7691(4) 0.0322(9) Uani 1 1 d . . . . .
C2 C 0.31022(17) 0.5650(3) 0.7135(5) 0.0452(12) Uani 1 1 d . . . . .
C3 C 0.26932(18) 0.5543(3) 0.6219(6) 0.0565(14) Uani 1 1 d . . . . .
H3 H 0.2528 0.5954 0.5821 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2530(2) 0.4860(4) 0.5891(6) 0.0646(17) Uani 1 1 d . . . . .
H4A H 0.2251 0.4801 0.5269 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2759(2) 0.4256(3) 0.6442(6) 0.0625(15) Uani 1 1 d . . . . .
H5 H 0.2639 0.3784 0.6194 0.075 Uiso 1 1 calc R U . . .
C6 C 0.31668(17) 0.4322(3) 0.7365(5) 0.0421(11) Uani 1 1 d . . . . .
C7 C 0.3307(3) 0.6418(3) 0.7482(7) 0.0731(19) Uani 1 1 d . . . . .
H7 H 0.3677 0.6359 0.7727 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3283(4) 0.6961(4) 0.6355(9) 0.112(3) Uani 1 1 d . . . . .
H8A H 0.3473 0.6777 0.5557 0.168 Uiso 1 1 calc R U . . .
H8B H 0.3434 0.7422 0.6666 0.168 Uiso 1 1 calc R U . . .
H8C H 0.2924 0.7043 0.6096 0.168 Uiso 1 1 calc R U . . .
C9 C 0.3046(5) 0.6700(5) 0.8718(10) 0.168(6) Uani 1 1 d . . . . .
H9A H 0.2678 0.6751 0.8530 0.252 Uiso 1 1 calc R U . . .
H9B H 0.3189 0.7179 0.8960 0.252 Uiso 1 1 calc R U . . .
H9C H 0.3097 0.6360 0.9484 0.252 Uiso 1 1 calc R U . . .
C10 C 0.3425(2) 0.3647(3) 0.7960(6) 0.0527(13) Uani 1 1 d . . . . .
H10 H 0.3626 0.3807 0.8783 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3794(2) 0.3321(3) 0.6962(7) 0.0683(17) Uani 1 1 d . . . . .
H11A H 0.4039 0.3696 0.6665 0.082 Uiso 1 1 calc R U . . .
H11B H 0.3607 0.3135 0.6161 0.082 Uiso 1 1 calc R U . . .
H11C H 0.3979 0.2919 0.7405 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3039(3) 0.3078(3) 0.8448(7) 0.0783(19) Uani 1 1 d . . . . .
H12A H 0.2800 0.3305 0.9100 0.094 Uiso 1 1 calc R U . . .
H12B H 0.3220 0.2676 0.8903 0.094 Uiso 1 1 calc R U . . .
H12C H 0.2848 0.2889 0.7656 0.094 Uiso 1 1 calc R U . . .
C13 C 0.55293(16) 0.4491(2) 0.6519(4) 0.0312(9) Uani 1 1 d . . . . .
C14 C 0.6356(2) 0.4431(4) 0.6486(5) 0.0696(19) Uani 1 1 d . . . . .
H14 H 0.6702 0.4443 0.6185 0.083 Uiso 1 1 calc R U . . .
C15 C 0.61871(19) 0.4243(4) 0.7752(5) 0.0613(16) Uani 1 1 d . . . . .
H15 H 0.6397 0.4095 0.8502 0.074 Uiso 1 1 calc R U . . .
C16 C 0.52958(18) 0.2534(3) 0.8067(5) 0.0418(11) Uani 1 1 d . . . . .
H16 H 0.5542 0.2710 0.7428 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4782(2) 0.1802(3) 0.9152(5) 0.0487(12) Uani 1 1 d . . . . .
H17 H 0.4598 0.1378 0.9427 0.058 Uiso 1 1 calc R U . . .
C18 C 0.47460(17) 0.2477(3) 0.9707(5) 0.0411(11) Uani 1 1 d . . . . .
H18 H 0.4530 0.2609 1.0455 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3655(3) 0.3795(4) 1.2020(8) 0.086(2) Uani 1 1 d . . . . .
H19A H 0.3503 0.4281 1.1904 0.103 Uiso 1 1 calc R U . . .
H19B H 0.3636 0.3651 1.2991 0.103 Uiso 1 1 calc R U . . .
H19C H 0.3466 0.3440 1.1458 0.103 Uiso 1 1 calc R U . . .
Co1 Co 0.51839(2) 0.40203(3) 0.93125(5) 0.02623(18) Uani 1 1 d . . . . .
N1 N 0.56606(13) 0.4302(2) 0.7776(3) 0.0350(8) Uani 1 1 d . . . . .
N2 N 0.59322(14) 0.4599(2) 0.5723(4) 0.0447(10) Uani 1 1 d . . . . .
H2 H 0.5929 0.4751 0.4863 0.054 Uiso 1 1 calc R U . . .
N3 N 0.50699(13) 0.29449(19) 0.9022(4) 0.0327(8) Uani 1 1 d . . . . .
N4 N 0.51343(17) 0.1849(2) 0.8119(4) 0.0472(10) Uani 1 1 d D . . . .
O1 O 0.45345(10) 0.45311(15) 0.9230(3) 0.0302(6) Uani 1 1 d . . . . .
O2 O 0.43859(10) 0.50591(16) 0.6831(3) 0.0313(6) Uani 1 1 d . . . . .
O3 O 0.37077(10) 0.51173(15) 0.8686(3) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.55060(11) 0.41205(14) 1.1110(3) 0.0306(6) Uani 1 1 d . . . . .
O5 O 0.41642(17) 0.3812(3) 1.1605(5) 0.0939(17) Uani 1 1 d . . . . .
H5A H 0.4190 0.4056 1.0876 0.141 Uiso 1 1 calc R U . . .
P1 P 0.43123(4) 0.51392(6) 0.83381(10) 0.0243(2) Uani 1 1 d . . . . .
H4 H 0.525(2) 0.160(3) 0.743(5) 0.10(2) Uiso 1 1 d D . . . .
H13 H 0.5220(15) 0.455(2) 0.624(4) 0.015(9) Uiso 1 1 d . . . . .


_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
C1 C6 1.387(6) . ?
C1 C2 1.393(6) . ?
C1 O3 1.398(5) . ?
C2 C3 1.403(7) . ?
C2 C7 1.538(8) . ?
C3 C4 1.358(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(7) . ?
C7 C9 1.473(11) . ?
C7 C8 1.480(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.491(8) . ?
C10 C12 1.523(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.315(5) . ?
C13 N2 1.320(5) . ?
C13 H13 0.86(4) . ?
C14 C15 1.350(7) . ?
C14 N2 1.367(6) . ?
C14 H14 0.9500 . ?
C15 N1 1.378(6) . ?
C15 H15 0.9500 . ?
C16 N4 1.322(6) . ?
C16 N3 1.331(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(7) . ?
C17 N4 1.364(7) . ?
C17 H17 0.9500 . ?
C18 N3 1.374(6) . ?
C18 H18 0.9500 . ?
C19 O5 1.388(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Co1 O1 1.936(3) . ?
Co1 O4 1.946(3) . ?
Co1 N1 2.009(3) . ?
Co1 N3 2.009(3) . ?
N2 H2 0.8800 . ?
N4 H4 0.87(2) . ?
O1 P1 1.524(3) . ?
O2 P1 1.483(3) . ?
O3 P1 1.613(3) . ?
O4 P1 1.531(3) 5_667 ?
O5 H5A 0.8400 . ?
P1 O4 1.531(3) 5_667 ?

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
C6 C1 C2 123.2(4) . . ?
C6 C1 O3 118.9(4) . . ?
C2 C1 O3 117.8(4) . . ?
C1 C2 C3 116.7(5) . . ?
C1 C2 C7 121.3(4) . . ?
C3 C2 C7 122.1(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.1(5) . . ?
C1 C6 C10 122.2(4) . . ?
C5 C6 C10 120.7(5) . . ?
C9 C7 C8 110.3(6) . . ?
C9 C7 C2 109.8(6) . . ?
C8 C7 C2 115.8(6) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
C2 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 111.3(5) . . ?
C11 C10 C12 110.9(5) . . ?
C6 C10 C12 112.3(5) . . ?
C11 C10 H10 107.3 . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 112.1(4) . . ?
N1 C13 H13 125(3) . . ?
N2 C13 H13 123(3) . . ?
C15 C14 N2 106.7(4) . . ?
C15 C14 H14 126.6 . . ?
N2 C14 H14 126.6 . . ?
C14 C15 N1 108.8(4) . . ?
C14 C15 H15 125.6 . . ?
N1 C15 H15 125.6 . . ?
N4 C16 N3 111.5(4) . . ?
N4 C16 H16 124.2 . . ?
N3 C16 H16 124.2 . . ?
C18 C17 N4 106.4(4) . . ?
C18 C17 H17 126.8 . . ?
N4 C17 H17 126.8 . . ?
C17 C18 N3 109.5(4) . . ?
C17 C18 H18 125.2 . . ?
N3 C18 H18 125.2 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 Co1 O4 111.67(12) . . ?
O1 Co1 N1 112.76(13) . . ?
O4 Co1 N1 112.03(13) . . ?
O1 Co1 N3 109.70(13) . . ?
O4 Co1 N3 106.40(13) . . ?
N1 Co1 N3 103.77(15) . . ?
C13 N1 C15 105.3(4) . . ?
C13 N1 Co1 126.6(3) . . ?
C15 N1 Co1 127.6(3) . . ?
C13 N2 C14 107.0(4) . . ?
C13 N2 H2 126.5 . . ?
C14 N2 H2 126.5 . . ?
C16 N3 C18 104.9(4) . . ?
C16 N3 Co1 125.8(3) . . ?
C18 N3 Co1 129.2(3) . . ?
C16 N4 C17 107.7(4) . . ?
C16 N4 H4 111(5) . . ?
C17 N4 H4 140(5) . . ?
P1 O1 Co1 135.10(17) . . ?
C1 O3 P1 123.7(2) . . ?
P1 O4 Co1 122.07(15) 5_667 . ?
C19 O5 H5A 109.5 . . ?
O2 P1 O1 116.07(17) . . ?
O2 P1 O4 113.12(17) . 5_667 ?
O1 P1 O4 109.17(15) . 5_667 ?
O2 P1 O3 109.30(15) . . ?
O1 P1 O3 103.57(15) . . ?
O4 P1 O3 104.55(16) 5_667 . ?

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
C6 C1 C2 C3 0.9(7) . . . . ?
O3 C1 C2 C3 -175.2(4) . . . . ?
C6 C1 C2 C7 -177.4(5) . . . . ?
O3 C1 C2 C7 6.5(7) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C7 C2 C3 C4 177.8(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
O3 C1 C6 C5 175.4(4) . . . . ?
C2 C1 C6 C10 178.6(5) . . . . ?
O3 C1 C6 C10 -5.3(6) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C5 C6 C10 -179.2(5) . . . . ?
C1 C2 C7 C9 -89.3(8) . . . . ?
C3 C2 C7 C9 92.5(8) . . . . ?
C1 C2 C7 C8 145.0(6) . . . . ?
C3 C2 C7 C8 -33.2(9) . . . . ?
C1 C6 C10 C11 -99.6(6) . . . . ?
C5 C6 C10 C11 79.6(6) . . . . ?
C1 C6 C10 C12 135.3(5) . . . . ?
C5 C6 C10 C12 -45.5(7) . . . . ?
N2 C14 C15 N1 -0.5(8) . . . . ?
N4 C17 C18 N3 0.5(5) . . . . ?
N2 C13 N1 C15 -3.8(6) . . . . ?
N2 C13 N1 Co1 -175.9(3) . . . . ?
C14 C15 N1 C13 2.5(7) . . . . ?
C14 C15 N1 Co1 174.6(4) . . . . ?
N1 C13 N2 C14 3.5(6) . . . . ?
C15 C14 N2 C13 -1.7(7) . . . . ?
N4 C16 N3 C18 -0.1(5) . . . . ?
N4 C16 N3 Co1 -178.8(3) . . . . ?
C17 C18 N3 C16 -0.3(5) . . . . ?
C17 C18 N3 Co1 178.4(3) . . . . ?
N3 C16 N4 C17 0.4(5) . . . . ?
C18 C17 N4 C16 -0.5(5) . . . . ?
C6 C1 O3 P1 89.9(4) . . . . ?
C2 C1 O3 P1 -93.8(4) . . . . ?
Co1 O1 P1 O2 47.1(3) . . . . ?
Co1 O1 P1 O4 -82.1(3) . . . 5_667 ?
Co1 O1 P1 O3 166.9(2) . . . . ?
C1 O3 P1 O2 0.9(4) . . . . ?
C1 O3 P1 O1 -123.4(3) . . . . ?
C1 O3 P1 O4 122.3(3) . . . 5_667 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O1 0.84 2.03 2.826(5) 158.0 .
N2 H2 O2 0.88 1.87 2.689(4) 153.8 5_666
C18 H18 O5 0.95 2.65 3.416(7) 138.3 .
C13 H13 O2 0.86(4) 2.43(4) 3.172(5) 145(3) .
N4 H4 O4 0.87(2) 1.95(2) 2.810(5) 170(7) 3_554
O5 H5A O1 0.84 2.03 2.826(5) 158.0 .
N2 H2 O2 0.88 1.87 2.689(4) 153.8 5_666
C18 H18 O5 0.95 2.65 3.416(7) 138.3 .
C13 H13 O2 0.86(4) 2.43(4) 3.172(5) 145(3) .
N4 H4 O4 0.87(2) 1.95(2) 2.810(5) 170(7) 3_554

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.074

_shelxl_version_number           2012-9

