# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_N0367A-1
_database_code_depnum_ccdc_archive 'CCDC 1958471'
loop_
_audit_author_name
_audit_author_address
'Jonghoon Choi'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (acriPNP)Co(OCHO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 Co N O2 P2'
_chemical_formula_sum            'C30 H46 Co N O2 P2'
_chemical_formula_weight         573.55

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

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

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

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

_cell_length_a                   13.9653(8)
_cell_length_b                   13.9491(8)
_cell_length_c                   16.1003(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.571(2)
_cell_angle_gamma                90
_cell_volume                     3021.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    97502
_cell_measurement_theta_min      2.627
_cell_measurement_theta_max      27.499

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   0.6512
_exptl_transmission_factor_max   0.7471
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97502
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6928
_reflns_number_gt                6174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
'Refined as a 2-component perfect inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+2.0604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6928
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.21271(3) 0.30722(3) 0.04868(3) 0.02001(9) Uani 1 1 d . . . . .
P1 P 0.39553(3) 0.05983(3) 0.16756(3) 0.02069(10) Uani 1 1 d . . . . .
N1 N 0.19978(9) 0.12979(9) 0.12672(8) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.29926(11) -0.00130(11) 0.20219(10) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.20554(11) 0.04402(11) 0.17320(9) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.01844(11) 0.04089(12) 0.16154(10) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.10394(11) 0.16524(11) 0.08875(10) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.01620(11) 0.12083(11) 0.09680(10) 0.0217(3) Uani 1 1 d . . . . .
C12 C 0.09511(12) 0.24881(11) 0.03766(10) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.31243(12) -0.08326(11) 0.25320(11) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.3765 -0.1115 0.2723 0.028 Uiso 1 1 calc R U . . .
C5 C 0.13953(12) -0.08151(12) 0.24475(11) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.0842 -0.1097 0.2592 0.030 Uiso 1 1 calc R U . . .
C6 C 0.12323(11) 0.00018(11) 0.19298(10) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.00267(13) 0.28053(12) -0.01163(11) 0.0276(3) Uani 1 1 d . . . . .
H11 H -0.0012 0.3357 -0.0470 0.033 Uiso 1 1 calc R U . . .
C4 C 0.23238(13) -0.12417(12) 0.27649(11) 0.0255(3) Uani 1 1 d . . . . .
C9 C -0.07485(12) 0.15556(12) 0.04683(11) 0.0273(3) Uani 1 1 d . . . . .
H9 H -0.1339 0.1250 0.0517 0.033 Uiso 1 1 calc R U . . .
C10 C -0.08380(13) 0.23265(13) -0.00978(12) 0.0299(4) Uani 1 1 d . . . . .
C14 C 0.24390(15) -0.21122(15) 0.33403(15) 0.0395(5) Uani 1 1 d . . . . .
H14A H 0.1863 -0.2163 0.3577 0.059 Uiso 1 1 calc R U . . .
H14B H 0.3046 -0.2050 0.3814 0.059 Uiso 1 1 calc R U . . .
H14C H 0.2482 -0.2689 0.3004 0.059 Uiso 1 1 calc R U . . .
C18 C 0.50474(12) 0.06445(12) 0.26161(11) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.5191 -0.0020 0.2849 0.032 Uiso 1 1 calc R U . . .
C27 C 0.20843(13) 0.36344(12) -0.05570(10) 0.0274(3) Uani 1 1 d . . . . .
H27 H 0.1415 0.3936 -0.0782 0.033 Uiso 1 1 calc R U . . .
C24 C 0.21454(13) 0.40831(12) 0.12355(11) 0.0260(3) Uani 1 1 d . . . . .
H24 H 0.2770 0.4454 0.1280 0.031 Uiso 1 1 calc R U . . .
C26 C 0.12732(16) 0.47733(14) 0.09245(13) 0.0374(4) Uani 1 1 d . . . . .
H26A H 0.0649 0.4436 0.0895 0.056 Uiso 1 1 calc R U . . .
H26B H 0.1264 0.5016 0.0351 0.056 Uiso 1 1 calc R U . . .
H26C H 0.1346 0.5311 0.1328 0.056 Uiso 1 1 calc R U . . .
C21 C 0.43087(12) -0.01648(13) 0.08700(11) 0.0274(3) Uani 1 1 d . . . . .
H21 H 0.4845 0.0180 0.0686 0.033 Uiso 1 1 calc R U . . .
C23 C 0.34192(15) -0.02485(16) 0.00755(12) 0.0383(4) Uani 1 1 d . . . . .
H23A H 0.3585 -0.0685 -0.0342 0.057 Uiso 1 1 calc R U . . .
H23B H 0.3258 0.0385 -0.0187 0.057 Uiso 1 1 calc R U . . .
H23C H 0.2845 -0.0500 0.0247 0.057 Uiso 1 1 calc R U . . .
C30 C 0.46680(14) 0.29217(15) 0.09294(14) 0.0376(4) Uani 1 1 d . . . . .
H30 H 0.5191 0.3190 0.0731 0.045 Uiso 1 1 calc R U . . .
C28 C 0.21959(17) 0.28606(15) -0.11947(12) 0.0393(4) Uani 1 1 d . . . . .
H28A H 0.2149 0.3154 -0.1758 0.059 Uiso 1 1 calc R U . . .
H28B H 0.1667 0.2384 -0.1253 0.059 Uiso 1 1 calc R U . . .
H28C H 0.2844 0.2547 -0.0983 0.059 Uiso 1 1 calc R U . . .
C20 C 0.59642(14) 0.10211(17) 0.23800(14) 0.0419(5) Uani 1 1 d . . . . .
H20A H 0.5827 0.1664 0.2130 0.063 Uiso 1 1 calc R U . . .
H20B H 0.6131 0.0590 0.1959 0.063 Uiso 1 1 calc R U . . .
H20C H 0.6524 0.1052 0.2899 0.063 Uiso 1 1 calc R U . . .
C25 C 0.21911(17) 0.36960(15) 0.21332(12) 0.0377(4) Uani 1 1 d . . . . .
H25A H 0.2224 0.4233 0.2533 0.056 Uiso 1 1 calc R U . . .
H25B H 0.2783 0.3294 0.2335 0.056 Uiso 1 1 calc R U . . .
H25C H 0.1595 0.3313 0.2108 0.056 Uiso 1 1 calc R U . . .
C22 C 0.47168(17) -0.11498(15) 0.11936(14) 0.0418(5) Uani 1 1 d . . . . .
H22A H 0.4186 -0.1538 0.1315 0.063 Uiso 1 1 calc R U . . .
H22B H 0.5259 -0.1077 0.1722 0.063 Uiso 1 1 calc R U . . .
H22C H 0.4968 -0.1468 0.0752 0.063 Uiso 1 1 calc R U . . .
C19 C 0.48062(18) 0.1270(2) 0.33116(15) 0.0534(6) Uani 1 1 d . . . . .
H19A H 0.5377 0.1279 0.3822 0.080 Uiso 1 1 calc R U . . .
H19B H 0.4227 0.1007 0.3467 0.080 Uiso 1 1 calc R U . . .
H19C H 0.4660 0.1924 0.3092 0.080 Uiso 1 1 calc R U . . .
O1 O 0.42030(10) 0.22180(10) 0.05268(9) 0.0354(3) Uani 1 1 d . . . . .
C16 C -0.01252(15) 0.08393(16) 0.23849(12) 0.0372(4) Uani 1 1 d . . . . .
H16A H 0.0315 0.1376 0.2625 0.056 Uiso 1 1 calc R U . . .
H16B H -0.0076 0.0347 0.2829 0.056 Uiso 1 1 calc R U . . .
H16C H -0.0812 0.1069 0.2191 0.056 Uiso 1 1 calc R U . . .
C17 C -0.05424(14) -0.04014(14) 0.12126(13) 0.0362(4) Uani 1 1 d . . . . .
H17A H -0.1217 -0.0141 0.1009 0.054 Uiso 1 1 calc R U . . .
H17B H -0.0529 -0.0898 0.1647 0.054 Uiso 1 1 calc R U . . .
H17C H -0.0344 -0.0681 0.0726 0.054 Uiso 1 1 calc R U . . .
C15 C -0.18452(14) 0.26217(16) -0.06615(14) 0.0417(5) Uani 1 1 d . . . . .
H15A H -0.2185 0.3020 -0.0327 0.063 Uiso 1 1 calc R U . . .
H15B H -0.2244 0.2048 -0.0867 0.063 Uiso 1 1 calc R U . . .
H15C H -0.1760 0.2988 -0.1156 0.063 Uiso 1 1 calc R U . . .
O2 O 0.44834(14) 0.32808(16) 0.15641(13) 0.0685(6) Uani 1 1 d . . . . .
C29 C 0.28688(16) 0.44182(14) -0.04774(13) 0.0375(4) Uani 1 1 d . . . . .
H29A H 0.3531 0.4146 -0.0228 0.056 Uiso 1 1 calc R U . . .
H29B H 0.2745 0.4931 -0.0103 0.056 Uiso 1 1 calc R U . . .
H29C H 0.2833 0.4680 -0.1050 0.056 Uiso 1 1 calc R U . . .
Co1 Co 0.31396(2) 0.18790(2) 0.10589(2) 0.02226(8) Uani 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
P2 C12 1.7989(16) . ?
P2 C27 1.8409(17) . ?
P2 C24 1.8508(17) . ?
P2 Co1 2.2178(4) . ?
P1 C2 1.8022(15) . ?
P1 C18 1.8393(17) . ?
P1 C21 1.8447(17) . ?
P1 Co1 2.2063(4) . ?
N1 C1 1.4020(19) . ?
N1 C13 1.4038(19) . ?
N1 Co1 1.8971(13) . ?
C2 C3 1.391(2) . ?
C2 C1 1.415(2) . ?
C1 C6 1.412(2) . ?
C7 C8 1.521(2) . ?
C7 C6 1.524(2) . ?
C7 C16 1.539(2) . ?
C7 C17 1.541(2) . ?
C13 C8 1.410(2) . ?
C13 C12 1.413(2) . ?
C8 C9 1.396(2) . ?
C12 C11 1.394(2) . ?
C3 C4 1.393(2) . ?
C5 C4 1.393(2) . ?
C5 C6 1.394(2) . ?
C11 C10 1.387(2) . ?
C4 C14 1.509(2) . ?
C9 C10 1.393(3) . ?
C10 C15 1.512(2) . ?
C18 C20 1.523(2) . ?
C18 C19 1.527(3) . ?
C27 C28 1.526(3) . ?
C27 C29 1.529(3) . ?
C24 C26 1.528(3) . ?
C24 C25 1.528(2) . ?
C21 C22 1.525(3) . ?
C21 C23 1.530(3) . ?
C30 O2 1.226(3) . ?
C30 O1 1.257(2) . ?
O1 Co1 1.9612(13) . ?

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
C12 P2 C27 107.33(8) . . ?
C12 P2 C24 105.19(8) . . ?
C27 P2 C24 105.15(8) . . ?
C12 P2 Co1 99.47(5) . . ?
C27 P2 Co1 124.04(6) . . ?
C24 P2 Co1 113.92(6) . . ?
C2 P1 C18 106.53(7) . . ?
C2 P1 C21 107.88(8) . . ?
C18 P1 C21 106.25(8) . . ?
C2 P1 Co1 100.63(5) . . ?
C18 P1 Co1 123.78(6) . . ?
C21 P1 Co1 110.74(6) . . ?
C1 N1 C13 116.39(12) . . ?
C1 N1 Co1 121.90(10) . . ?
C13 N1 Co1 121.39(10) . . ?
C3 C2 C1 121.74(14) . . ?
C3 C2 P1 125.47(12) . . ?
C1 C2 P1 112.79(11) . . ?
N1 C1 C6 123.81(14) . . ?
N1 C1 C2 118.21(13) . . ?
C6 C1 C2 117.97(14) . . ?
C8 C7 C6 110.00(12) . . ?
C8 C7 C16 107.88(14) . . ?
C6 C7 C16 109.27(13) . . ?
C8 C7 C17 111.06(13) . . ?
C6 C7 C17 109.37(14) . . ?
C16 C7 C17 109.22(15) . . ?
N1 C13 C8 123.76(14) . . ?
N1 C13 C12 117.92(14) . . ?
C8 C13 C12 118.29(14) . . ?
C9 C8 C13 118.30(15) . . ?
C9 C8 C7 119.82(14) . . ?
C13 C8 C7 121.79(14) . . ?
C11 C12 C13 121.08(15) . . ?
C11 C12 P2 126.44(13) . . ?
C13 C12 P2 112.43(11) . . ?
C2 C3 C4 120.48(15) . . ?
C4 C5 C6 123.71(15) . . ?
C5 C6 C1 118.47(14) . . ?
C5 C6 C7 119.43(13) . . ?
C1 C6 C7 122.08(14) . . ?
C10 C11 C12 120.89(16) . . ?
C5 C4 C3 117.47(15) . . ?
C5 C4 C14 120.27(15) . . ?
C3 C4 C14 122.26(15) . . ?
C10 C9 C8 123.55(16) . . ?
C11 C10 C9 117.39(15) . . ?
C11 C10 C15 122.05(17) . . ?
C9 C10 C15 120.56(16) . . ?
C20 C18 C19 110.59(17) . . ?
C20 C18 P1 111.92(12) . . ?
C19 C18 P1 109.05(14) . . ?
C28 C27 C29 111.22(16) . . ?
C28 C27 P2 109.18(12) . . ?
C29 C27 P2 112.41(12) . . ?
C26 C24 C25 111.09(15) . . ?
C26 C24 P2 113.35(12) . . ?
C25 C24 P2 109.67(12) . . ?
C22 C21 C23 111.23(16) . . ?
C22 C21 P1 115.20(13) . . ?
C23 C21 P1 108.76(12) . . ?
O2 C30 O1 123.6(2) . . ?
C30 O1 Co1 108.06(13) . . ?
N1 Co1 O1 162.02(6) . . ?
N1 Co1 P1 86.07(4) . . ?
O1 Co1 P1 91.82(4) . . ?
N1 Co1 P2 85.51(4) . . ?
O1 Co1 P2 96.36(4) . . ?
P1 Co1 P2 171.558(18) . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_N0371A-1
_database_code_depnum_ccdc_archive 'CCDC 1958472'
loop_
_audit_author_name
_audit_author_address
'Jonghoon Choi'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (PNP)Co(OCHO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 Co N O2 P2'
_chemical_formula_sum            'C27 H41 Co N O2 P2'
_chemical_formula_weight         532.48

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   16.8714(6)
_cell_length_b                   16.8263(7)
_cell_length_c                   9.7085(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2756.08(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    417(2)
_cell_measurement_reflns_used    51231
_cell_measurement_theta_min      2.701
_cell_measurement_theta_max      32.019

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   0.6949
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      417(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51231
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         32.019
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7639
_reflns_number_gt                6108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.862
_reflns_Friedel_fraction_full    1.000

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

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

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.1157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.005(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7639
_refine_ls_number_parameters     309
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_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 0.24282(2) 0.04810(2) 0.82358(5) 0.01966(9) Uani 1 1 d . . . . .
P2 P 0.15144(4) 0.08506(4) 0.67091(7) 0.01892(14) Uani 1 1 d . . . . .
P1 P 0.31281(4) 0.01770(4) 1.01064(8) 0.02237(15) Uani 1 1 d . . . . .
C1 C 0.24856(16) 0.16180(17) 1.0441(3) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.24523(17) 0.24010(19) 1.0942(3) 0.0225(6) Uani 1 1 d . . . . .
H6 H 0.2089 0.2756 1.0568 0.027 Uiso 1 1 calc R U . . .
C4 C 0.35115(18) 0.2144(2) 1.2578(3) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.09310(16) 0.15034(17) 0.7779(3) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.07972(16) 0.20324(17) 1.0062(3) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.0988 0.2103 1.0953 0.027 Uiso 1 1 calc R U . . .
C10 C -0.02685(16) 0.22233(18) 0.8401(3) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.12700(16) 0.16389(16) 0.9080(3) 0.0187(5) Uani 1 1 d . . . . .
C5 C 0.29551(18) 0.26521(18) 1.1989(3) 0.0248(6) Uani 1 1 d . . . . .
H5 H 0.2919 0.3173 1.2304 0.030 Uiso 1 1 calc R U . . .
C11 C 0.01806(16) 0.18005(18) 0.7452(3) 0.0230(6) Uani 1 1 d . . . . .
H11 H -0.0024 0.1712 0.6576 0.028 Uiso 1 1 calc R U . . .
C3 C 0.35568(17) 0.13747(19) 1.2068(3) 0.0255(6) Uani 1 1 d . . . . .
H3 H 0.3926 0.1026 1.2442 0.031 Uiso 1 1 calc R U . . .
C9 C 0.00475(17) 0.23166(18) 0.9717(3) 0.0251(6) Uani 1 1 d . . . . .
H9 H -0.0251 0.2576 1.0384 0.030 Uiso 1 1 calc R U . . .
C2 C 0.30663(16) 0.11107(17) 1.1014(3) 0.0212(6) Uani 1 1 d . . . . .
C18 C 0.2601(2) -0.05711(19) 1.1164(4) 0.0306(7) Uani 1 1 d . . . . .
H18 H 0.2636 -0.1079 1.0673 0.037 Uiso 1 1 calc R U . . .
C21 C 0.18381(17) 0.14255(18) 0.5194(3) 0.0243(6) Uani 1 1 d . . . . .
H21 H 0.2203 0.1091 0.4665 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1721(2) -0.0352(2) 1.1254(4) 0.0386(8) Uani 1 1 d . . . . .
H20A H 0.1440 -0.0760 1.1742 0.058 Uiso 1 1 calc R U . . .
H20B H 0.1507 -0.0301 1.0342 0.058 Uiso 1 1 calc R U . . .
H20C H 0.1664 0.0144 1.1734 0.058 Uiso 1 1 calc R U . . .
C14 C -0.10754(18) 0.2541(2) 0.8038(4) 0.0360(8) Uani 1 1 d . . . . .
H14A H -0.1022 0.3061 0.7641 0.054 Uiso 1 1 calc R U . . .
H14B H -0.1394 0.2573 0.8855 0.054 Uiso 1 1 calc R U . . .
H14C H -0.1325 0.2192 0.7387 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2302(2) 0.2138(2) 0.5714(4) 0.0381(9) Uani 1 1 d . . . . .
H22A H 0.2463 0.2460 0.4947 0.057 Uiso 1 1 calc R U . . .
H22B H 0.2763 0.1958 0.6204 0.057 Uiso 1 1 calc R U . . .
H22C H 0.1974 0.2446 0.6320 0.057 Uiso 1 1 calc R U . . .
C24 C 0.08036(18) 0.00982(19) 0.6074(3) 0.0273(6) Uani 1 1 d . . . . .
H24 H 0.0361 0.0377 0.5631 0.033 Uiso 1 1 calc R U . . .
C15 C 0.41803(18) -0.0118(2) 1.0128(4) 0.0326(7) Uani 1 1 d . . . . .
H15 H 0.4370 -0.0080 1.1079 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1175(2) 0.1685(2) 0.4227(3) 0.0362(8) Uani 1 1 d . . . . .
H23A H 0.0815 0.2026 0.4714 0.054 Uiso 1 1 calc R U . . .
H23B H 0.0896 0.1225 0.3900 0.054 Uiso 1 1 calc R U . . .
H23C H 0.1397 0.1967 0.3460 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4280(3) -0.0978(2) 0.9655(5) 0.0543(12) Uani 1 1 d . . . . .
H17A H 0.4067 -0.1037 0.8744 0.081 Uiso 1 1 calc R U . . .
H17B H 0.4004 -0.1325 1.0276 0.081 Uiso 1 1 calc R U . . .
H17C H 0.4833 -0.1113 0.9648 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1190(2) -0.0440(2) 0.5007(4) 0.0371(8) Uani 1 1 d . . . . .
H26A H 0.1627 -0.0717 0.5420 0.056 Uiso 1 1 calc R U . . .
H26B H 0.1379 -0.0125 0.4251 0.056 Uiso 1 1 calc R U . . .
H26C H 0.0809 -0.0818 0.4676 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0476(2) -0.0377(2) 0.7280(4) 0.0403(9) Uani 1 1 d . . . . .
H25A H 0.0092 -0.0752 0.6950 0.060 Uiso 1 1 calc R U . . .
H25B H 0.0229 -0.0023 0.7926 0.060 Uiso 1 1 calc R U . . .
H25C H 0.0901 -0.0657 0.7726 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4673(2) 0.0446(2) 0.9252(5) 0.0427(9) Uani 1 1 d . . . . .
H16A H 0.5220 0.0292 0.9292 0.064 Uiso 1 1 calc R U . . .
H16B H 0.4617 0.0978 0.9597 0.064 Uiso 1 1 calc R U . . .
H16C H 0.4492 0.0425 0.8315 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2958(3) -0.0699(3) 1.2586(4) 0.0438(9) Uani 1 1 d . . . . .
H19A H 0.2930 -0.0212 1.3101 0.066 Uiso 1 1 calc R U . . .
H19B H 0.3501 -0.0859 1.2495 0.066 Uiso 1 1 calc R U . . .
H19C H 0.2667 -0.1105 1.3060 0.066 Uiso 1 1 calc R U . . .
N1 N 0.20293(13) 0.13225(14) 0.9339(2) 0.0190(5) Uani 1 1 d . . . . .
C13 C 0.4059(2) 0.2431(2) 1.3698(4) 0.0390(9) Uani 1 1 d . . . . .
H13A H 0.4057 0.2058 1.4445 0.058 Uiso 1 1 calc R U . . .
H13B H 0.3882 0.2940 1.4024 0.058 Uiso 1 1 calc R U . . .
H13C H 0.4587 0.2480 1.3338 0.058 Uiso 1 1 calc R U . . .
O1 O 0.28110(17) -0.04127(16) 0.7186(3) 0.0445(7) Uani 1 1 d . . . . .
O2 O 0.3546(2) 0.0433(2) 0.6005(5) 0.0834(12) Uani 1 1 d . . . . .
C27 C 0.3303(2) -0.0238(3) 0.6291(4) 0.0468(10) Uani 1 1 d . . . . .
H27 H 0.3511 -0.0656 0.5780 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.899(2) . ?
Co1 O1 1.928(2) . ?
Co1 P1 2.2258(9) . ?
Co1 P2 2.2272(8) . ?
P2 C12 1.804(3) . ?
P2 C21 1.844(3) . ?
P2 C24 1.850(3) . ?
P1 C2 1.805(3) . ?
P1 C15 1.843(3) . ?
P1 C18 1.851(3) . ?
C1 C6 1.406(4) . ?
C1 N1 1.409(4) . ?
C1 C2 1.414(4) . ?
C6 C5 1.390(4) . ?
C4 C3 1.389(4) . ?
C4 C5 1.392(4) . ?
C4 C13 1.506(4) . ?
C12 C11 1.398(4) . ?
C12 C7 1.406(4) . ?
C8 C9 1.393(4) . ?
C8 C7 1.408(4) . ?
C10 C11 1.388(4) . ?
C10 C9 1.393(4) . ?
C10 C14 1.504(4) . ?
C7 N1 1.410(4) . ?
C3 C2 1.389(4) . ?
C18 C19 1.522(5) . ?
C18 C20 1.533(5) . ?
C21 C22 1.519(5) . ?
C21 C23 1.524(4) . ?
C24 C25 1.522(5) . ?
C24 C26 1.523(5) . ?
C15 C16 1.521(5) . ?
C15 C17 1.528(5) . ?
O1 C27 1.237(5) . ?
O2 C27 1.233(6) . ?

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
N1 Co1 O1 176.96(12) . . ?
N1 Co1 P1 84.22(7) . . ?
O1 Co1 P1 94.26(8) . . ?
N1 Co1 P2 85.51(7) . . ?
O1 Co1 P2 95.63(8) . . ?
P1 Co1 P2 167.00(3) . . ?
C12 P2 C21 107.55(14) . . ?
C12 P2 C24 104.77(14) . . ?
C21 P2 C24 106.56(14) . . ?
C12 P2 Co1 99.48(9) . . ?
C21 P2 Co1 118.20(10) . . ?
C24 P2 Co1 118.66(11) . . ?
C2 P1 C15 106.52(15) . . ?
C2 P1 C18 107.06(15) . . ?
C15 P1 C18 105.87(16) . . ?
C2 P1 Co1 99.66(10) . . ?
C15 P1 Co1 125.58(13) . . ?
C18 P1 Co1 110.72(12) . . ?
C6 C1 N1 124.9(2) . . ?
C6 C1 C2 117.2(3) . . ?
N1 C1 C2 117.7(3) . . ?
C5 C6 C1 120.9(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C13 121.5(3) . . ?
C5 C4 C13 120.9(3) . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 P2 125.6(2) . . ?
C7 C12 P2 113.2(2) . . ?
C9 C8 C7 120.8(3) . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C14 121.4(3) . . ?
C9 C10 C14 121.4(3) . . ?
C12 C7 C8 117.0(2) . . ?
C12 C7 N1 117.9(2) . . ?
C8 C7 N1 124.9(2) . . ?
C6 C5 C4 121.7(3) . . ?
C10 C11 C12 121.8(3) . . ?
C2 C3 C4 121.9(3) . . ?
C8 C9 C10 122.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 P1 127.1(2) . . ?
C1 C2 P1 111.9(2) . . ?
C19 C18 C20 111.4(3) . . ?
C19 C18 P1 114.2(3) . . ?
C20 C18 P1 109.5(2) . . ?
C22 C21 C23 110.9(3) . . ?
C22 C21 P2 107.5(2) . . ?
C23 C21 P2 115.1(2) . . ?
C25 C24 C26 111.5(3) . . ?
C25 C24 P2 109.8(2) . . ?
C26 C24 P2 110.9(2) . . ?
C16 C15 C17 111.3(3) . . ?
C16 C15 P1 110.6(2) . . ?
C17 C15 P1 111.0(3) . . ?
C1 N1 C7 119.9(2) . . ?
C1 N1 Co1 119.86(17) . . ?
C7 N1 Co1 120.23(18) . . ?
C27 O1 Co1 114.2(3) . . ?
O2 C27 O1 126.8(4) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
