# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1518716'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H17 Cl2 Co N4 O P'
_chemical_formula_sum            'C20 H17 Cl2 Co N4 O P'
_chemical_formula_weight         490.18
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8667(9)
_cell_length_b                   12.3170(11)
_cell_length_c                   17.6260(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7850(10)
_cell_angle_gamma                90.00
_cell_volume                     2104.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.441
_cell_measurement_theta_min      2.208
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10489
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3269
_reflns_number_total             3703
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+1.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0686
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C14(H14), C13(H13), C17(H17), C20(H20), C12(H12), C6(H6), C16(H16),
 C10(H10), C19(H19), C1(H1), C7(H7), C2(H2), C5(H5), C18(H18), C11(H11), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.37689(3) 0.27242(2) 0.361413(15) 0.01274(9) Uani 1 d . . .
Cl1 Cl 0.46823(5) 0.44458(4) 0.36190(3) 0.01957(13) Uani 1 d . . .
Cl2 Cl 0.13937(5) 0.28763(4) 0.32848(3) 0.01832(13) Uani 1 d . . .
P1 P 0.46574(5) 0.11771(4) 0.23459(3) 0.01218(13) Uani 1 d . . .
O1 O 0.44575(15) 0.22893(11) 0.26594(8) 0.0160(3) Uani 1 d . . .
N4 N 0.35237(17) 0.02710(14) 0.25536(9) 0.0154(4) Uani 1 d . . .
H4 H 0.3052 -0.0109 0.2170 0.019 Uiso 1 calc . . R
N1 N 0.41729(19) 0.25066(15) 0.47850(10) 0.0171(4) Uani 1 d . . .
N3 N 0.35889(17) 0.08817(14) 0.38176(9) 0.0130(4) Uani 1 d . . .
N2 N 0.37829(18) 0.15452(15) 0.50638(9) 0.0164(4) Uani 1 d . . .
C14 C 0.5547(2) 0.15456(19) 0.09869(12) 0.0211(5) Uani 1 d . . .
H14 H 0.6394 0.1742 0.1311 0.025 Uiso 1 calc . . R
C13 C 0.5401(2) 0.1637(2) 0.01896(13) 0.0249(5) Uani 1 d . . .
H13 H 0.6145 0.1897 -0.0033 0.030 Uiso 1 calc . . R
C15 C 0.6378(2) 0.07194(18) 0.27285(11) 0.0156(4) Uani 1 d . . .
C17 C 0.8186(3) -0.0610(2) 0.27660(14) 0.0332(6) Uani 1 d . . .
H17 H 0.8503 -0.1289 0.2612 0.040 Uiso 1 calc . . R
C20 C 0.7286(2) 0.1389(2) 0.32268(13) 0.0225(5) Uani 1 d . . .
H20 H 0.6982 0.2071 0.3383 0.027 Uiso 1 calc . . R
C12 C 0.4164(2) 0.1348(2) -0.02798(13) 0.0244(5) Uani 1 d . . .
H12 H 0.4065 0.1412 -0.0825 0.029 Uiso 1 calc . . R
C6 C 0.2542(2) -0.10974(19) 0.42220(13) 0.0211(5) Uani 1 d . . .
H6 H 0.2174 -0.1768 0.4357 0.025 Uiso 1 calc . . R
C16 C 0.6826(2) -0.0290(2) 0.25004(12) 0.0234(5) Uani 1 d . . .
H16 H 0.6208 -0.0751 0.2168 0.028 Uiso 1 calc . . R
C4 C 0.3400(2) 0.06698(18) 0.45438(11) 0.0148(4) Uani 1 d . . .
C10 C 0.3202(2) 0.08805(18) 0.08366(12) 0.0189(5) Uani 1 d . . .
H10 H 0.2450 0.0630 0.1056 0.023 Uiso 1 calc . . R
C19 C 0.8639(2) 0.1050(2) 0.34929(15) 0.0334(6) Uani 1 d . . .
H19 H 0.9258 0.1497 0.3836 0.040 Uiso 1 calc . . R
C9 C 0.4447(2) 0.11640(17) 0.13136(11) 0.0140(4) Uani 1 d . . .
C1 C 0.4477(2) 0.31629(19) 0.53952(12) 0.0197(5) Uani 1 d . . .
H1 H 0.4772 0.3895 0.5375 0.024 Uiso 1 calc . . R
C7 C 0.2732(2) -0.09235(18) 0.34731(12) 0.0174(5) Uani 1 d . . .
H7 H 0.2501 -0.1468 0.3089 0.021 Uiso 1 calc . . R
C2 C 0.4300(2) 0.2623(2) 0.60733(13) 0.0234(5) Uani 1 d . . .
H2 H 0.4455 0.2908 0.6583 0.028 Uiso 1 calc . . R
C5 C 0.2891(2) -0.02894(19) 0.47782(12) 0.0202(5) Uani 1 d . . .
H5 H 0.2782 -0.0396 0.5297 0.024 Uiso 1 calc . . R
C18 C 0.9077(3) 0.0063(3) 0.32558(15) 0.0384(7) Uani 1 d . . .
H18 H 1.0005 -0.0158 0.3432 0.046 Uiso 1 calc . . R
C11 C 0.3066(2) 0.09666(19) 0.00385(13) 0.0236(5) Uani 1 d . . .
H11 H 0.2226 0.0765 -0.0288 0.028 Uiso 1 calc . . R
C8 C 0.3274(2) 0.00760(17) 0.32959(11) 0.0136(4) Uani 1 d . . .
C3 C 0.3858(2) 0.1601(2) 0.58423(12) 0.0224(5) Uani 1 d . . .
H3 H 0.3642 0.1034 0.6166 0.027 Uiso 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 Cl1 2.3035(6) . ?
Co1 Cl2 2.3141(6) . ?
Co1 O1 2.0021(14) . ?
Co1 N1 2.0450(18) . ?
Co1 N3 2.3096(17) . ?
P1 O1 1.5039(15) . ?
P1 N4 1.6686(17) . ?
P1 C15 1.796(2) . ?
P1 C9 1.792(2) . ?
N4 H4 0.8800 . ?
N4 C8 1.397(3) . ?
N1 N2 1.365(3) . ?
N1 C1 1.334(3) . ?
N3 C4 1.353(3) . ?
N3 C8 1.349(3) . ?
N2 C4 1.420(3) . ?
N2 C3 1.362(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(3) . ?
C14 C9 1.402(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C15 C20 1.400(3) . ?
C15 C16 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(3) . ?
C17 C18 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C6 C5 1.394(3) . ?
C16 H16 0.9500 . ?
C4 C5 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(3) . ?
C10 C11 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C3 H3 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
Cl1 Co1 Cl2 107.67(2) . . ?
Cl1 Co1 N3 160.97(5) . . ?
O1 Co1 Cl1 93.17(4) . . ?
O1 Co1 Cl2 107.33(5) . . ?
O1 Co1 N1 141.30(7) . . ?
O1 Co1 N3 85.16(6) . . ?
N1 Co1 Cl1 96.58(5) . . ?
N1 Co1 Cl2 105.12(5) . . ?
N1 Co1 N3 73.78(6) . . ?
N3 Co1 Cl2 90.85(4) . . ?
O1 P1 N4 112.91(8) . . ?
O1 P1 C15 109.13(9) . . ?
O1 P1 C9 112.51(9) . . ?
N4 P1 C15 109.45(9) . . ?
N4 P1 C9 105.16(9) . . ?
C9 P1 C15 107.48(9) . . ?
P1 O1 Co1 129.87(9) . . ?
P1 N4 H4 117.8 . . ?
C8 N4 P1 124.31(14) . . ?
C8 N4 H4 117.8 . . ?
N2 N1 Co1 117.53(13) . . ?
C1 N1 Co1 134.93(16) . . ?
C1 N1 N2 105.75(17) . . ?
C4 N3 Co1 111.38(13) . . ?
C8 N3 Co1 129.17(13) . . ?
C8 N3 C4 116.61(18) . . ?
N1 N2 C4 119.04(16) . . ?
C3 N2 N1 110.69(18) . . ?
C3 N2 C4 130.26(19) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C9 120.0(2) . . ?
C9 C14 H14 120.0 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C20 C15 P1 119.98(17) . . ?
C20 C15 C16 120.2(2) . . ?
C16 C15 P1 119.80(17) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
N3 C4 N2 113.40(18) . . ?
N3 C4 C5 124.9(2) . . ?
C5 C4 N2 121.72(18) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C14 C9 P1 117.53(16) . . ?
C10 C9 P1 122.36(16) . . ?
C10 C9 C14 119.88(19) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.7(2) . . ?
C2 C1 H1 124.6 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(2) . . ?
C8 C7 H7 120.8 . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.37(19) . . ?
C3 C2 H2 127.3 . . ?
C6 C5 H5 121.4 . . ?
C4 C5 C6 117.2(2) . . ?
C4 C5 H5 121.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N4 C8 C7 120.12(19) . . ?
N3 C8 N4 116.95(18) . . ?
N3 C8 C7 122.93(18) . . ?
N2 C3 C2 107.5(2) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?

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
Co1 N1 N2 C4 13.3(2) . . . . ?
Co1 N1 N2 C3 -167.66(14) . . . . ?
Co1 N1 C1 C2 164.40(16) . . . . ?
Co1 N3 C4 N2 -18.7(2) . . . . ?
Co1 N3 C4 C5 161.42(17) . . . . ?
Co1 N3 C8 N4 23.7(3) . . . . ?
Co1 N3 C8 C7 -156.94(15) . . . . ?
Cl1 Co1 O1 P1 161.40(11) . . . . ?
Cl1 Co1 N1 N2 179.80(14) . . . . ?
Cl1 Co1 N1 C1 17.5(2) . . . . ?
Cl1 Co1 N3 C4 80.98(19) . . . . ?
Cl1 Co1 N3 C8 -119.06(17) . . . . ?
Cl2 Co1 O1 P1 -88.98(11) . . . . ?
Cl2 Co1 N1 N2 69.45(15) . . . . ?
Cl2 Co1 N1 C1 -92.8(2) . . . . ?
Cl2 Co1 N3 C4 -86.01(13) . . . . ?
Cl2 Co1 N3 C8 73.95(16) . . . . ?
P1 N4 C8 N3 23.2(3) . . . . ?
P1 N4 C8 C7 -156.16(16) . . . . ?
P1 C15 C20 C19 -177.00(17) . . . . ?
P1 C15 C16 C17 176.36(16) . . . . ?
O1 Co1 N1 N2 -76.72(18) . . . . ?
O1 Co1 N1 C1 121.0(2) . . . . ?
O1 Co1 N3 C4 166.68(14) . . . . ?
O1 Co1 N3 C8 -33.37(17) . . . . ?
O1 P1 N4 C8 -52.31(19) . . . . ?
O1 P1 C15 C20 -0.84(19) . . . . ?
O1 P1 C15 C16 -178.10(16) . . . . ?
O1 P1 C9 C14 78.28(19) . . . . ?
O1 P1 C9 C10 -96.10(19) . . . . ?
N4 P1 O1 Co1 31.65(15) . . . . ?
N4 P1 C15 C20 -124.85(17) . . . . ?
N4 P1 C15 C16 57.89(19) . . . . ?
N4 P1 C9 C14 -158.44(17) . . . . ?
N4 P1 C9 C10 27.2(2) . . . . ?
N1 Co1 O1 P1 56.75(17) . . . . ?
N1 Co1 N3 C4 19.50(13) . . . . ?
N1 Co1 N3 C8 179.46(18) . . . . ?
N1 N2 C4 N3 5.4(3) . . . . ?
N1 N2 C4 C5 -174.65(19) . . . . ?
N1 N2 C3 C2 0.3(2) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
N3 Co1 O1 P1 0.40(12) . . . . ?
N3 Co1 N1 N2 -16.96(14) . . . . ?
N3 Co1 N1 C1 -179.2(2) . . . . ?
N3 C4 C5 C6 -0.2(3) . . . . ?
N2 N1 C1 C2 0.7(2) . . . . ?
N2 C4 C5 C6 179.85(19) . . . . ?
C14 C13 C12 C11 0.0(4) . . . . ?
C13 C14 C9 P1 -174.77(18) . . . . ?
C13 C14 C9 C10 -0.2(3) . . . . ?
C13 C12 C11 C10 0.5(4) . . . . ?
C15 P1 O1 Co1 -90.30(13) . . . . ?
C15 P1 N4 C8 69.46(19) . . . . ?
C15 P1 C9 C14 -41.9(2) . . . . ?
C15 P1 C9 C10 143.74(18) . . . . ?
C15 C20 C19 C18 0.7(3) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
C20 C19 C18 C17 -1.1(4) . . . . ?
C6 C7 C8 N4 177.90(19) . . . . ?
C6 C7 C8 N3 -1.5(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C4 N3 C8 N4 -177.23(17) . . . . ?
C4 N3 C8 C7 2.1(3) . . . . ?
C4 N2 C3 C2 179.2(2) . . . . ?
C9 P1 O1 Co1 150.49(11) . . . . ?
C9 P1 N4 C8 -175.34(17) . . . . ?
C9 P1 C15 C20 121.45(17) . . . . ?
C9 P1 C15 C16 -55.81(19) . . . . ?
C9 C14 C13 C12 -0.1(4) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C1 N1 N2 C4 -179.63(18) . . . . ?
C1 N1 N2 C3 -0.6(2) . . . . ?
C1 C2 C3 N2 0.2(3) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C18 C17 C16 C15 0.5(3) . . . . ?
C11 C10 C9 P1 174.99(17) . . . . ?
C11 C10 C9 C14 0.7(3) . . . . ?
C8 N3 C4 N2 178.63(17) . . . . ?
C8 N3 C4 C5 -1.3(3) . . . . ?
C3 N2 C4 N3 -173.4(2) . . . . ?
C3 N2 C4 C5 6.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1518720'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H17 Cl2 Co N4 O P, C3 H7 N O'
_chemical_formula_sum            'C23 H24 Cl2 Co N5 O2 P'
_chemical_formula_weight         563.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   7.881(2)
_cell_length_b                   8.610(2)
_cell_length_c                   10.582(3)
_cell_angle_alpha                101.612(3)
_cell_angle_beta                 110.925(2)
_cell_angle_gamma                103.559(2)
_cell_volume                     619.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.563
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             289
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4268
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.79
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3418
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0822
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C5(H5), C6(H6), C7(H7), C3(H3), C2(H2), C14(H14), C12(H12),
 C11(H11), C10(H10), C16(H16), C20(H20), C19(H19), C23(H23), C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co -0.19201(5) 0.34399(4) 0.05619(4) 0.01307(13) Uani 1 d . . .
Cl1 Cl -0.40819(12) 0.10746(11) 0.05392(10) 0.0187(2) Uani 1 d . . .
Cl2 Cl -0.08765(13) 0.24554(12) -0.11232(10) 0.0210(2) Uani 1 d . . .
P1 P 0.20272(13) 0.52188(12) 0.33275(10) 0.0153(2) Uani 1 d . . .
N2 N -0.3403(4) 0.6120(4) -0.0258(3) 0.0160(7) Uani 1 d . . .
N1 N -0.3961(4) 0.4563(4) -0.0132(4) 0.0160(7) Uani 1 d . . .
N4 N 0.2764(4) 0.6187(4) 0.2304(3) 0.0174(7) Uani 1 d . . .
H4 H 0.3929 0.6866 0.2791 0.021 Uiso 1 d . . R
C13 C 0.5937(6) 0.3899(6) 0.6216(4) 0.0242(9) Uani 1 d . . .
H13 H 0.6409 0.4037 0.7207 0.029 Uiso 1 calc . . R
O2 O -0.3301(4) 0.8085(4) 0.3609(4) 0.0502(11) Uani 1 d . . .
N5 N -0.0580(5) 1.0358(4) 0.4589(4) 0.0215(7) Uani 1 d . . .
C1 C -0.5857(5) 0.4133(5) -0.0572(4) 0.0189(8) Uani 1 d . . .
H1 H -0.6658 0.3091 -0.0615 0.023 Uiso 1 calc . . R
C5 C -0.0736(6) 0.8449(5) -0.0054(4) 0.0185(8) Uani 1 d . . .
H5 H -0.1588 0.8944 -0.0577 0.022 Uiso 1 calc . . R
C6 C 0.1264(6) 0.9174(5) 0.0492(4) 0.0220(9) Uani 1 d . . .
H6 H 0.1802 1.0186 0.0334 0.026 Uiso 1 calc . . R
C4 C -0.1398(5) 0.6984(5) 0.0209(4) 0.0161(8) Uani 1 d . . .
N3 N -0.0277(4) 0.6195(4) 0.0919(3) 0.0167(7) Uani 1 d . . .
C7 C 0.2464(6) 0.8435(5) 0.1256(4) 0.0190(8) Uani 1 d . . .
H7 H 0.3825 0.8925 0.1628 0.023 Uiso 1 calc . . R
C3 C -0.4944(6) 0.6656(5) -0.0762(4) 0.0212(9) Uani 1 d . . .
H3 H -0.4915 0.7699 -0.0939 0.025 Uiso 1 calc . . R
C2 C -0.6524(6) 0.5406(5) -0.0961(4) 0.0202(9) Uani 1 d . . .
H2 H -0.7816 0.5401 -0.1296 0.024 Uiso 1 calc . . R
C9 C 0.3918(5) 0.4442(5) 0.4153(4) 0.0171(8) Uani 1 d . . .
C14 C 0.4636(6) 0.4672(5) 0.5624(4) 0.0205(9) Uani 1 d . . .
H14 H 0.4234 0.5351 0.6205 0.025 Uiso 1 calc . . R
C12 C 0.6551(6) 0.2937(5) 0.5393(4) 0.0239(9) Uani 1 d . . .
H12 H 0.7449 0.2421 0.5820 0.029 Uiso 1 calc . . R
C8 C 0.1634(5) 0.6952(5) 0.1470(4) 0.0149(8) Uani 1 d . . .
C15 C 0.1939(5) 0.6704(5) 0.4727(4) 0.0184(8) Uani 1 d . . .
C11 C 0.5867(6) 0.2708(5) 0.3930(5) 0.0259(9) Uani 1 d . . .
H11 H 0.6296 0.2042 0.3361 0.031 Uiso 1 calc . . R
C10 C 0.4555(6) 0.3468(5) 0.3324(4) 0.0217(9) Uani 1 d . . .
H10 H 0.4084 0.3322 0.2332 0.026 Uiso 1 calc . . R
C16 C 0.3473(6) 0.8200(5) 0.5527(5) 0.0220(9) Uani 1 d . . .
H16 H 0.4473 0.8517 0.5232 0.026 Uiso 1 calc . . R
C20 C 0.0442(6) 0.6278(5) 0.5131(4) 0.0205(9) Uani 1 d . . .
H20 H -0.0628 0.5275 0.4575 0.025 Uiso 1 calc . . R
C19 C 0.0508(6) 0.7320(6) 0.6351(5) 0.0283(10) Uani 1 d . . .
H19 H -0.0516 0.7032 0.6628 0.034 Uiso 1 calc . . R
C22 C 0.0752(6) 1.1799(5) 0.5807(5) 0.0278(10) Uani 1 d . . .
H22A H 0.0389 1.1795 0.6601 0.042 Uiso 1 calc . . GR
H22B H 0.0711 1.2832 0.5561 0.042 Uiso 1 calc . . GR
H22C H 0.2059 1.1748 0.6086 0.042 Uiso 1 calc . . GR
C23 C -0.2070(6) 0.9311(6) 0.4631(6) 0.0319(11) Uani 1 d . . .
H23 H -0.2205 0.9513 0.5500 0.038 Uiso 1 calc . . R
C21 C -0.0234(7) 1.0120(6) 0.3324(5) 0.0339(11) Uani 1 d . . .
H21A H -0.0545 1.0966 0.2872 0.051 Uiso 1 calc . . GR
H21B H -0.1049 0.8993 0.2657 0.051 Uiso 1 calc . . GR
H21C H 0.1125 1.0238 0.3584 0.051 Uiso 1 calc . . GR
C18 C 0.2066(6) 0.8774(5) 0.7156(5) 0.0268(10) Uani 1 d . . .
H18 H 0.2121 0.9471 0.7999 0.032 Uiso 1 calc . . R
C17 C 0.3554(6) 0.9230(6) 0.6750(5) 0.0276(10) Uani 1 d . . .
H17 H 0.4616 1.0239 0.7305 0.033 Uiso 1 calc . . R
O1 O 0.0105(4) 0.3833(3) 0.2496(3) 0.0201(6) Uani 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 Cl1 2.3184(10) . ?
Co1 Cl2 2.3110(11) . ?
Co1 N1 2.057(3) . ?
Co1 N3 2.302(3) . ?
Co1 O1 1.996(3) . ?
P1 N4 1.670(3) . ?
P1 C9 1.790(4) . ?
P1 C15 1.785(4) . ?
P1 O1 1.507(3) . ?
N2 N1 1.359(4) . ?
N2 C4 1.428(5) . ?
N2 C3 1.368(5) . ?
N1 C1 1.327(5) . ?
N4 H4 0.8598 . ?
N4 C8 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C12 1.370(6) . ?
O2 C23 1.239(6) . ?
N5 C22 1.443(5) . ?
N5 C23 1.324(5) . ?
N5 C21 1.443(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C5 C4 1.370(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C4 N3 1.349(5) . ?
N3 C8 1.339(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.359(6) . ?
C2 H2 0.9500 . ?
C9 C14 1.405(5) . ?
C9 C10 1.394(6) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C15 C16 1.392(6) . ?
C15 C20 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.388(6) . ?
C17 H17 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
Cl2 Co1 Cl1 105.05(4) . . ?
N1 Co1 Cl1 94.21(9) . . ?
N1 Co1 Cl2 113.90(10) . . ?
N1 Co1 N3 73.20(12) . . ?
N3 Co1 Cl1 161.96(8) . . ?
N3 Co1 Cl2 92.05(9) . . ?
O1 Co1 Cl1 95.71(7) . . ?
O1 Co1 Cl2 108.79(9) . . ?
O1 Co1 N1 131.68(13) . . ?
O1 Co1 N3 83.90(11) . . ?
N4 P1 C9 104.24(17) . . ?
N4 P1 C15 110.48(18) . . ?
C15 P1 C9 106.63(18) . . ?
O1 P1 N4 112.88(16) . . ?
O1 P1 C9 112.15(17) . . ?
O1 P1 C15 110.16(17) . . ?
N1 N2 C4 118.9(3) . . ?
N1 N2 C3 111.2(3) . . ?
C3 N2 C4 129.8(3) . . ?
N2 N1 Co1 119.0(2) . . ?
C1 N1 Co1 136.0(3) . . ?
C1 N1 N2 105.0(3) . . ?
P1 N4 H4 110.1 . . ?
C8 N4 P1 121.0(3) . . ?
C8 N4 H4 110.3 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(4) . . ?
C22 N5 C21 117.4(4) . . ?
C23 N5 C22 121.0(4) . . ?
C23 N5 C21 121.6(4) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.4(3) . . ?
C2 C1 H1 124.3 . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C4 N2 122.4(3) . . ?
N3 C4 N2 112.5(3) . . ?
N3 C4 C5 125.1(3) . . ?
C4 N3 Co1 113.6(2) . . ?
C8 N3 Co1 127.6(3) . . ?
C8 N3 C4 117.1(3) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.8(3) . . ?
C3 C2 H2 127.1 . . ?
C14 C9 P1 120.1(3) . . ?
C10 C9 P1 120.2(3) . . ?
C10 C9 C14 119.5(4) . . ?
C13 C14 C9 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
N3 C8 N4 116.1(3) . . ?
N3 C8 C7 122.4(3) . . ?
C7 C8 N4 121.4(3) . . ?
C16 C15 P1 120.3(3) . . ?
C20 C15 P1 119.7(3) . . ?
C20 C15 C16 119.5(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 N5 124.2(5) . . ?
O2 C23 H23 117.9 . . ?
N5 C23 H23 117.9 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
P1 O1 Co1 129.07(15) . . ?

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
Co1 N1 C1 C2 -178.4(3) . . . . ?
Co1 N3 C8 N4 -21.0(5) . . . . ?
Co1 N3 C8 C7 160.3(3) . . . . ?
Cl1 Co1 N1 N2 177.4(3) . . . . ?
Cl1 Co1 N1 C1 -5.3(4) . . . . ?
Cl1 Co1 N3 C4 -62.5(4) . . . . ?
Cl1 Co1 N3 C8 132.8(3) . . . . ?
Cl1 Co1 O1 P1 -178.5(2) . . . . ?
Cl2 Co1 N1 N2 -74.1(3) . . . . ?
Cl2 Co1 N1 C1 103.2(4) . . . . ?
Cl2 Co1 N3 C4 99.1(3) . . . . ?
Cl2 Co1 N3 C8 -65.7(3) . . . . ?
Cl2 Co1 O1 P1 73.5(2) . . . . ?
P1 N4 C8 N3 -34.6(5) . . . . ?
P1 N4 C8 C7 144.1(3) . . . . ?
P1 C9 C14 C13 172.6(3) . . . . ?
P1 C9 C10 C11 -173.0(3) . . . . ?
P1 C15 C16 C17 -169.7(3) . . . . ?
P1 C15 C20 C19 170.5(3) . . . . ?
N2 N1 C1 C2 -0.8(4) . . . . ?
N2 C4 N3 Co1 17.0(4) . . . . ?
N2 C4 N3 C8 -176.5(3) . . . . ?
N2 C3 C2 C1 -0.5(5) . . . . ?
N1 Co1 N3 C4 -15.3(2) . . . . ?
N1 Co1 N3 C8 180.0(3) . . . . ?
N1 Co1 O1 P1 -77.7(3) . . . . ?
N1 N2 C4 C5 171.0(3) . . . . ?
N1 N2 C4 N3 -8.9(5) . . . . ?
N1 N2 C3 C2 0.1(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N4 P1 C9 C14 133.7(3) . . . . ?
N4 P1 C9 C10 -52.5(3) . . . . ?
N4 P1 C15 C16 -46.7(4) . . . . ?
N4 P1 C15 C20 141.0(3) . . . . ?
N4 P1 O1 Co1 -18.7(3) . . . . ?
C13 C12 C11 C10 -0.1(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C5 C4 N3 Co1 -162.9(3) . . . . ?
C5 C4 N3 C8 3.6(6) . . . . ?
C6 C5 C4 N2 178.7(4) . . . . ?
C6 C5 C4 N3 -1.3(6) . . . . ?
C6 C7 C8 N4 -176.3(4) . . . . ?
C6 C7 C8 N3 2.4(6) . . . . ?
C4 N2 N1 Co1 -5.3(5) . . . . ?
C4 N2 N1 C1 176.6(3) . . . . ?
C4 N2 C3 C2 -175.6(4) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C4 N3 C8 N4 174.7(3) . . . . ?
C4 N3 C8 C7 -4.0(6) . . . . ?
N3 Co1 N1 N2 10.5(3) . . . . ?
N3 Co1 N1 C1 -172.1(4) . . . . ?
N3 Co1 O1 P1 -16.6(2) . . . . ?
C3 N2 N1 Co1 178.6(3) . . . . ?
C3 N2 N1 C1 0.5(4) . . . . ?
C3 N2 C4 C5 -13.6(7) . . . . ?
C3 N2 C4 N3 166.4(4) . . . . ?
C9 P1 N4 C8 179.5(3) . . . . ?
C9 P1 C15 C16 66.0(3) . . . . ?
C9 P1 C15 C20 -106.3(3) . . . . ?
C9 P1 O1 Co1 -136.1(2) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
C12 C13 C14 C9 1.0(6) . . . . ?
C12 C11 C10 C9 -0.2(6) . . . . ?
C15 P1 N4 C8 -66.3(3) . . . . ?
C15 P1 C9 C14 16.8(4) . . . . ?
C15 P1 C9 C10 -169.4(3) . . . . ?
C15 P1 O1 Co1 105.3(2) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C15 C20 C19 C18 -0.1(6) . . . . ?
C10 C9 C14 C13 -1.2(6) . . . . ?
C16 C15 C20 C19 -1.8(6) . . . . ?
C20 C15 C16 C17 2.5(6) . . . . ?
C20 C19 C18 C17 1.3(6) . . . . ?
C19 C18 C17 C16 -0.6(6) . . . . ?
C22 N5 C23 O2 177.5(4) . . . . ?
C21 N5 C23 O2 -1.7(7) . . . . ?
O1 Co1 N1 N2 75.9(3) . . . . ?
O1 Co1 N1 C1 -106.8(4) . . . . ?
O1 Co1 N3 C4 -152.2(3) . . . . ?
O1 Co1 N3 C8 43.0(3) . . . . ?
O1 P1 N4 C8 57.5(3) . . . . ?
O1 P1 C9 C14 -103.8(3) . . . . ?
O1 P1 C9 C10 69.9(3) . . . . ?
O1 P1 C15 C16 -172.1(3) . . . . ?
O1 P1 C15 C20 15.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gdr47_0m
_database_code_depnum_ccdc_archive 'CCDC 1518721'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H42 Cl4 Co2 N8 P2 S2'
_chemical_formula_sum            'C44 H42 Cl4 Co2 N8 P2 S2'
_chemical_formula_weight         1068.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.4650(10)
_cell_length_b                   15.7090(16)
_cell_length_c                   16.2919(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.147(2)
_cell_angle_gamma                90
_cell_volume                     2326.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.148
_cell_measurement_theta_min      2.593
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3738
_reflns_number_total             5257
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.14783(4) 0.47572(2) 0.59144(2) 0.01536(11) Uani 1 1 d . . . . .
Cl2 Cl 0.08100(7) 0.44015(5) 0.44605(5) 0.02207(17) Uani 1 1 d . . . . .
Cl1 Cl 0.08088(9) 0.37933(5) 0.67709(6) 0.0342(2) Uani 1 1 d . . . . .
S3 S 0.46103(9) 0.11211(5) 0.64003(5) 0.0298(2) Uani 1 1 d . . . . .
P1 P 0.29310(8) 0.16842(5) 0.56394(5) 0.01732(17) Uani 1 1 d . . . . .
N1 N 0.2981(2) 0.57009(15) 0.63537(14) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.4425(2) 0.54850(14) 0.64332(14) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.3646(2) 0.41184(14) 0.60356(14) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.2791(2) 0.27409(14) 0.57798(15) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.1969 0.2932 0.5866 0.023 Uiso 1 1 d R . . . .
C1 C 0.4722(3) 0.46915(17) 0.61069(17) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.3877(3) 0.33311(17) 0.57713(17) 0.0158(6) Uani 1 1 d . . . . .
C3 C 0.2924(3) 0.15861(17) 0.45307(18) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.3987(3) 0.11035(18) 0.4301(2) 0.0228(7) Uani 1 1 d . . . . .
H4A H 0.4713 0.0808 0.4726 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3989(3) 0.10532(19) 0.3451(2) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.4733 0.0737 0.3298 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2922(4) 0.14579(19) 0.2830(2) 0.0284(7) Uani 1 1 d . . . . .
H6 H 0.2925 0.1414 0.2249 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1840(3) 0.1930(2) 0.3044(2) 0.0298(8) Uani 1 1 d . . . . .
H7 H 0.1094 0.2203 0.2611 0.036 Uiso 1 1 calc R . . . .
C8 C 0.1852(3) 0.20030(19) 0.38961(19) 0.0241(7) Uani 1 1 d . . . . .
H8 H 0.1126 0.2338 0.4047 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1171(3) 0.13254(18) 0.57368(19) 0.0214(7) Uani 1 1 d . . . . .
C10 C -0.0098(3) 0.1806(2) 0.5440(2) 0.0301(8) Uani 1 1 d . . . . .
H10 H -0.0047 0.2354 0.5204 0.036 Uiso 1 1 calc R . . . .
C11 C -0.1448(4) 0.1486(2) 0.5487(2) 0.0423(10) Uani 1 1 d . . . . .
H11 H -0.2317 0.1813 0.5274 0.051 Uiso 1 1 calc R . . . .
C12 C -0.1523(4) 0.0702(3) 0.5839(3) 0.0463(10) Uani 1 1 d . . . . .
H12 H -0.2444 0.0488 0.5873 0.056 Uiso 1 1 calc R . . . .
C13 C -0.0268(5) 0.0222(2) 0.6144(2) 0.0445(10) Uani 1 1 d . . . . .
H13 H -0.0328 -0.0321 0.6387 0.053 Uiso 1 1 calc R . . . .
C14 C 0.1085(4) 0.05296(19) 0.6099(2) 0.0304(8) Uani 1 1 d . . . . .
H14 H 0.1949 0.0198 0.6314 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5137(3) 0.31253(18) 0.55256(19) 0.0209(7) Uani 1 1 d . . . . .
H15 H 0.5268 0.2568 0.5332 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6183(3) 0.37431(18) 0.55688(19) 0.0199(6) Uani 1 1 d . . . . .
H16 H 0.7033 0.3618 0.5389 0.024 Uiso 1 1 calc R . . . .
C17 C 0.6001(3) 0.45479(18) 0.58741(18) 0.0185(6) Uani 1 1 d . . . . .
H17 H 0.6721 0.4980 0.5921 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5361(3) 0.61032(18) 0.68601(18) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.4487(3) 0.67334(18) 0.70325(19) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.4813 0.7256 0.7316 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3038(3) 0.64700(17) 0.67176(18) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.1702(3) 0.69431(19) 0.6758(2) 0.0261(7) Uani 1 1 d . . . . .
H21A H 0.1079 0.7049 0.6177 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.1990 0.7487 0.7051 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.1154 0.6605 0.7073 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.6999(3) 0.6035(2) 0.7125(2) 0.0268(7) Uani 1 1 d . . . . .
H22A H 0.7286 0.5455 0.7327 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.7410 0.6441 0.7586 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.7375 0.6162 0.6635 0.040 Uiso 1 1 calc GR . . . .


_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 Cl2 2.3429(8) . ?
Co1 Cl2 2.4648(8) 3_566 ?
Co1 Cl1 2.2656(9) . ?
Co1 N1 2.041(2) . ?
Co1 N3 2.243(2) . ?
Cl2 Co1 2.4647(8) 3_566 ?
S3 P1 1.9364(11) . ?
P1 N4 1.686(2) . ?
P1 C3 1.811(3) . ?
P1 C9 1.807(3) . ?
N1 N2 1.379(3) . ?
N1 C20 1.340(3) . ?
N2 C1 1.414(3) . ?
N2 C18 1.367(3) . ?
N3 C1 1.340(3) . ?
N3 C2 1.347(3) . ?
N4 H4 0.8811 . ?
N4 C2 1.387(3) . ?
C1 C17 1.384(4) . ?
C2 C15 1.397(4) . ?
C3 C4 1.392(4) . ?
C3 C8 1.394(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 C14 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(4) . ?
C18 C22 1.493(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 C21 1.484(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
Cl2 Co1 Cl2 84.59(3) . 3_566 ?
Cl1 Co1 Cl2 97.70(3) . 3_566 ?
Cl1 Co1 Cl2 114.84(3) . . ?
N1 Co1 Cl2 119.57(7) . . ?
N1 Co1 Cl2 100.14(7) . 3_566 ?
N1 Co1 Cl1 123.81(7) . . ?
N1 Co1 N3 76.29(8) . . ?
N3 Co1 Cl2 88.02(6) . . ?
N3 Co1 Cl2 168.82(6) . 3_566 ?
N3 Co1 Cl1 93.01(6) . . ?
Co1 Cl2 Co1 95.41(3) . 3_566 ?
N4 P1 S3 116.38(9) . . ?
N4 P1 C3 103.91(12) . . ?
N4 P1 C9 100.74(12) . . ?
C3 P1 S3 111.98(10) . . ?
C9 P1 S3 114.45(11) . . ?
C9 P1 C3 108.25(13) . . ?
N2 N1 Co1 115.47(16) . . ?
C20 N1 Co1 138.43(19) . . ?
C20 N1 N2 105.3(2) . . ?
N1 N2 C1 118.5(2) . . ?
C18 N2 N1 111.0(2) . . ?
C18 N2 C1 130.5(2) . . ?
C1 N3 Co1 111.20(17) . . ?
C1 N3 C2 117.2(2) . . ?
C2 N3 Co1 127.47(17) . . ?
P1 N4 H4 117.6 . . ?
C2 N4 P1 124.80(19) . . ?
C2 N4 H4 117.6 . . ?
N3 C1 N2 113.5(2) . . ?
N3 C1 C17 124.6(3) . . ?
C17 C1 N2 121.8(2) . . ?
N3 C2 N4 115.1(2) . . ?
N3 C2 C15 122.1(2) . . ?
N4 C2 C15 122.8(2) . . ?
C4 C3 P1 120.8(2) . . ?
C4 C3 C8 119.2(3) . . ?
C8 C3 P1 120.0(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C10 C9 P1 122.0(2) . . ?
C10 C9 C14 119.2(3) . . ?
C14 C9 P1 118.7(2) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C2 C15 H15 120.6 . . ?
C16 C15 C2 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C1 C17 C16 116.9(3) . . ?
C1 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
N2 C18 C19 105.9(2) . . ?
N2 C18 C22 124.7(3) . . ?
C19 C18 C22 129.2(3) . . ?
C18 C19 H19 126.3 . . ?
C18 C19 C20 107.5(3) . . ?
C20 C19 H19 126.3 . . ?
N1 C20 C19 110.3(2) . . ?
N1 C20 C21 122.7(2) . . ?
C19 C20 C21 127.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Co1 N1 N2 C1 8.2(3) . . . . ?
Co1 N1 N2 C18 -169.97(18) . . . . ?
Co1 N1 C20 C19 167.6(2) . . . . ?
Co1 N1 C20 C21 -12.4(5) . . . . ?
Co1 N3 C1 N2 24.4(3) . . . . ?
Co1 N3 C1 C17 -154.4(2) . . . . ?
Co1 N3 C2 N4 -30.4(3) . . . . ?
Co1 N3 C2 C15 151.0(2) . . . . ?
S3 P1 N4 C2 55.2(3) . . . . ?
S3 P1 C3 C4 3.9(3) . . . . ?
S3 P1 C3 C8 -175.5(2) . . . . ?
S3 P1 C9 C10 160.9(2) . . . . ?
S3 P1 C9 C14 -21.0(3) . . . . ?
P1 N4 C2 N3 -169.43(19) . . . . ?
P1 N4 C2 C15 9.2(4) . . . . ?
P1 C3 C4 C5 -178.3(2) . . . . ?
P1 C3 C8 C7 180.0(2) . . . . ?
P1 C9 C10 C11 176.6(3) . . . . ?
P1 C9 C14 C13 -177.0(2) . . . . ?
N1 N2 C1 N3 -22.8(3) . . . . ?
N1 N2 C1 C17 156.0(2) . . . . ?
N1 N2 C18 C19 -1.7(3) . . . . ?
N1 N2 C18 C22 174.1(3) . . . . ?
N2 N1 C20 C19 -0.8(3) . . . . ?
N2 N1 C20 C21 179.2(3) . . . . ?
N2 C1 C17 C16 179.5(3) . . . . ?
N2 C18 C19 C20 1.1(3) . . . . ?
N3 C1 C17 C16 -1.9(4) . . . . ?
N3 C2 C15 C16 1.1(4) . . . . ?
N4 P1 C3 C4 130.3(2) . . . . ?
N4 P1 C3 C8 -49.1(3) . . . . ?
N4 P1 C9 C10 35.3(3) . . . . ?
N4 P1 C9 C14 -146.7(2) . . . . ?
N4 C2 C15 C16 -177.5(3) . . . . ?
C1 N2 C18 C19 -179.5(3) . . . . ?
C1 N2 C18 C22 -3.7(5) . . . . ?
C1 N3 C2 N4 174.5(2) . . . . ?
C1 N3 C2 C15 -4.1(4) . . . . ?
C2 N3 C1 N2 -176.6(2) . . . . ?
C2 N3 C1 C17 4.6(4) . . . . ?
C2 C15 C16 C17 1.8(4) . . . . ?
C3 P1 N4 C2 -68.4(2) . . . . ?
C3 P1 C9 C10 -73.4(3) . . . . ?
C3 P1 C9 C14 104.7(3) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C4 C3 C8 C7 0.6(4) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C3 -1.6(4) . . . . ?
C8 C3 C4 C5 1.1(4) . . . . ?
C9 P1 N4 C2 179.5(2) . . . . ?
C9 P1 C3 C4 -123.2(2) . . . . ?
C9 P1 C3 C8 57.4(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C15 C16 C17 C1 -1.4(4) . . . . ?
C18 N2 C1 N3 154.9(3) . . . . ?
C18 N2 C1 C17 -26.3(4) . . . . ?
C18 C19 C20 N1 -0.2(3) . . . . ?
C18 C19 C20 C21 179.9(3) . . . . ?
C20 N1 N2 C1 179.7(2) . . . . ?
C20 N1 N2 C18 1.5(3) . . . . ?
C22 C18 C19 C20 -174.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gdr181_0m
_database_code_depnum_ccdc_archive 'CCDC 1518762'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C48H52Cl4Co2N8OP2
_chemical_formula_sum            'C48 H52 Cl4 Co2 N8 O P2'
_chemical_formula_weight         1078.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   15.231(2)
_cell_length_b                   15.231
_cell_length_c                   20.271(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4702.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5909
_cell_measurement_theta_min      2.208
_cell_measurement_theta_max      27.441

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2835
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27124
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.42
_reflns_number_total             10405
_reflns_number_gt                9005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0657P)²+4.4888P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.465(14)
_refine_ls_number_reflns         10405
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.27905(3) 0.03114(3) 0.23675(2) 0.01779(10) Uani 1 1 d . . .
Co2 Co 0.68270(4) 0.00730(4) 0.87268(3) 0.03407(14) Uani 1 1 d . . .
P2 P 0.27599(6) 0.00088(6) 0.34453(4) 0.01992(18) Uani 1 1 d . . .
P1 P 0.31579(6) 0.16996(6) 0.24991(4) 0.02086(19) Uani 1 1 d . . .
Cl4 Cl 0.56525(7) -0.08403(7) 0.87796(6) 0.0408(3) Uani 1 1 d . . .
Cl1 Cl 0.67511(8) 0.08452(7) 0.77373(6) 0.0446(3) Uani 1 1 d . . .
Cl3 Cl 0.80439(9) -0.07903(10) 0.87301(10) 0.0673(4) Uani 1 1 d . . .
Cl2 Cl 0.68347(11) 0.11485(10) 0.95046(7) 0.0667(4) Uani 1 1 d . . .
N4 N 0.2213(2) -0.0815(2) 0.21796(14) 0.0214(6) Uani 1 1 d . . .
N5 N 0.39651(18) -0.00865(19) 0.24470(14) 0.0192(6) Uani 1 1 d . . .
N3 N 0.1330(2) -0.0698(2) 0.20385(15) 0.0228(6) Uani 1 1 d . . .
N7 N 0.3127(2) 0.0374(2) 0.14240(14) 0.0223(6) Uani 1 1 d . . .
C5 C 0.0994(2) 0.0147(2) 0.21089(17) 0.0217(7) Uani 1 1 d . . .
C37 C 0.2449(2) 0.0796(2) 0.40800(17) 0.0230(7) Uani 1 1 d . . .
C18 C 0.3139(3) 0.2772(2) 0.36100(19) 0.0298(8) Uani 1 1 d . . .
H18 H 0.2604 0.2978 0.3453 0.036 Uiso 1 1 calc R . .
N1 N 0.16339(18) 0.07266(19) 0.22568(14) 0.0193(6) Uani 1 1 d . . .
N8 N 0.3778(2) -0.0288(2) 0.35854(14) 0.0253(7) Uani 1 1 d . . .
N2 N 0.2151(2) 0.2138(2) 0.24023(16) 0.0241(6) Uani 1 1 d . . .
N6 N 0.3997(2) 0.0134(2) 0.13260(15) 0.0238(6) Uani 1 1 d . . .
C28 C 0.4237(3) 0.0268(2) 0.06828(18) 0.0259(8) Uani 1 1 d . . .
C31 C 0.2831(3) 0.0645(2) 0.08340(17) 0.0243(7) Uani 1 1 d . . .
C1 C 0.1449(2) 0.1593(2) 0.22804(18) 0.0234(7) Uani 1 1 d . . .
C23 C 0.4462(2) -0.0136(2) 0.18913(18) 0.0245(8) Uani 1 1 d . . .
C2 C 0.0590(2) 0.1893(3) 0.21810(19) 0.0272(8) Uani 1 1 d . . .
H2 H 0.0461 0.2489 0.2189 0.033 Uiso 1 1 calc R . .
C12 C 0.3485(3) 0.2588(3) 0.1324(2) 0.0301(8) Uani 1 1 d . . .
H12 H 0.2888 0.2715 0.1323 0.036 Uiso 1 1 calc R . .
C30 C 0.3515(3) 0.0586(3) 0.03731(18) 0.0285(8) Uani 1 1 d . . .
H30 H 0.3480 0.0738 -0.0070 0.034 Uiso 1 1 calc R . .
C27 C 0.4296(2) -0.0314(2) 0.30569(18) 0.0226(7) Uani 1 1 d . . .
C8 C 0.1623(3) -0.2093(3) 0.1866(2) 0.0317(9) Uani 1 1 d . . .
H8 H 0.1576 -0.2686 0.1762 0.038 Uiso 1 1 calc R . .
C35 C 0.0600(3) -0.1528(3) 0.3820(2) 0.0375(10) Uani 1 1 d . . .
H35 H -0.0008 -0.1482 0.3797 0.045 Uiso 1 1 calc R . .
C16 C 0.4761(3) 0.1940(3) 0.1851(2) 0.0350(9) Uani 1 1 d . . .
H16 H 0.5011 0.1637 0.2202 0.042 Uiso 1 1 calc R . .
C43 C 0.2044(3) -0.0908(2) 0.36482(17) 0.0235(8) Uani 1 1 d . . .
C4 C 0.0129(3) 0.0392(3) 0.2032(2) 0.0312(9) Uani 1 1 d . . .
H4 H -0.0311 -0.0020 0.1957 0.037 Uiso 1 1 calc R . .
C22 C 0.4408(3) 0.1845(3) 0.3495(2) 0.0328(9) Uani 1 1 d . . .
H22 H 0.4718 0.1421 0.3262 0.039 Uiso 1 1 calc R . .
C42 C 0.1646(3) 0.1228(3) 0.4060(2) 0.0303(9) Uani 1 1 d . . .
H42 H 0.1271 0.1154 0.3702 0.036 Uiso 1 1 calc R . .
C11 C 0.3855(3) 0.2132(2) 0.18467(19) 0.0262(8) Uani 1 1 d . . .
C3 C -0.0055(3) 0.1284(3) 0.2072(2) 0.0335(9) Uani 1 1 d . . .
H3 H -0.0632 0.1472 0.2023 0.040 Uiso 1 1 calc R . .
C40 C 0.1953(4) 0.1877(3) 0.5116(2) 0.0455(12) Uani 1 1 d . . .
H40 H 0.1789 0.2243 0.5463 0.055 Uiso 1 1 calc R . .
C19 C 0.3474(3) 0.3093(3) 0.4200(2) 0.0394(11) Uani 1 1 d . . .
H19 H 0.3159 0.3506 0.4441 0.047 Uiso 1 1 calc R . .
C9 C 0.2392(3) -0.1659(2) 0.20829(18) 0.0270(8) Uani 1 1 d . . .
C26 C 0.5192(3) -0.0567(3) 0.3082(2) 0.0287(8) Uani 1 1 d . . .
H26 H 0.5450 -0.0701 0.3485 0.034 Uiso 1 1 calc R . .
C13 C 0.4016(3) 0.2856(3) 0.0800(2) 0.0405(11) Uani 1 1 d . . .
H13 H 0.3774 0.3172 0.0452 0.049 Uiso 1 1 calc R . .
C15 C 0.5273(3) 0.2210(3) 0.1325(3) 0.0435(11) Uani 1 1 d . . .
H15 H 0.5873 0.2094 0.1326 0.052 Uiso 1 1 calc R . .
C39 C 0.2748(3) 0.1438(3) 0.5138(2) 0.0398(10) Uani 1 1 d . . .
H39 H 0.3115 0.1503 0.5501 0.048 Uiso 1 1 calc R . .
C41 C 0.1408(3) 0.1772(3) 0.4582(2) 0.0396(10) Uani 1 1 d . . .
H41 H 0.0873 0.2067 0.4569 0.048 Uiso 1 1 calc R . .
C38 C 0.2999(3) 0.0900(3) 0.46172(19) 0.0295(9) Uani 1 1 d . . .
H38 H 0.3536 0.0610 0.4630 0.035 Uiso 1 1 calc R . .
C44 C 0.2420(3) -0.1672(3) 0.3894(2) 0.0342(9) Uani 1 1 d . . .
H44 H 0.3027 -0.1723 0.3919 0.041 Uiso 1 1 calc R . .
C33 C 0.1888(4) -0.2362(3) 0.4102(2) 0.0439(11) Uani 1 1 d . . .
H33 H 0.2138 -0.2874 0.4267 0.053 Uiso 1 1 calc R . .
C6 C 0.0965(3) -0.1490(3) 0.18345(19) 0.0294(8) Uani 1 1 d . . .
C25 C 0.5678(3) -0.0613(3) 0.2516(2) 0.0362(10) Uani 1 1 d . . .
H25 H 0.6263 -0.0785 0.2541 0.043 Uiso 1 1 calc R . .
C34 C 0.0987(4) -0.2281(3) 0.4064(2) 0.0435(12) Uani 1 1 d . . .
H34 H 0.0633 -0.2743 0.4204 0.052 Uiso 1 1 calc R . .
C20 C 0.4286(4) 0.2792(3) 0.4431(2) 0.0471(13) Uani 1 1 d . . .
H20 H 0.4513 0.3011 0.4824 0.057 Uiso 1 1 calc R . .
C14 C 0.4903(4) 0.2651(3) 0.0796(2) 0.0453(12) Uani 1 1 d . . .
H14 H 0.5250 0.2811 0.0438 0.054 Uiso 1 1 calc R . .
C17 C 0.3600(3) 0.2148(2) 0.32557(19) 0.0264(8) Uani 1 1 d . . .
C36 C 0.1130(3) -0.0840(3) 0.36103(18) 0.0284(8) Uani 1 1 d . . .
H36 H 0.0876 -0.0331 0.3444 0.034 Uiso 1 1 calc R . .
C21 C 0.4746(3) 0.2180(3) 0.4081(2) 0.0435(12) Uani 1 1 d . . .
H21 H 0.5288 0.1985 0.4235 0.052 Uiso 1 1 calc R . .
C10 C 0.3277(3) -0.2038(3) 0.2183(2) 0.0383(10) Uani 1 1 d . . .
H10A H 0.3670 -0.1815 0.1852 0.057 Uiso 1 1 calc R . .
H10B H 0.3246 -0.2666 0.2149 0.057 Uiso 1 1 calc R . .
H10C H 0.3490 -0.1880 0.2612 0.057 Uiso 1 1 calc R . .
C32 C 0.1925(3) 0.0963(3) 0.07097(19) 0.0337(9) Uani 1 1 d . . .
H32A H 0.1511 0.0542 0.0876 0.051 Uiso 1 1 calc R . .
H32B H 0.1838 0.1038 0.0244 0.051 Uiso 1 1 calc R . .
H32C H 0.1839 0.1515 0.0929 0.051 Uiso 1 1 calc R . .
C29 C 0.5129(3) 0.0132(4) 0.0405(2) 0.0424(11) Uani 1 1 d . . .
H29A H 0.5542 0.0493 0.0638 0.064 Uiso 1 1 calc R . .
H29B H 0.5129 0.0289 -0.0054 0.064 Uiso 1 1 calc R . .
H29C H 0.5292 -0.0473 0.0451 0.064 Uiso 1 1 calc R . .
C7 C 0.0059(3) -0.1608(3) 0.1582(3) 0.0426(11) Uani 1 1 d . . .
H7A H -0.0014 -0.1271 0.1185 0.064 Uiso 1 1 calc R . .
H7B H -0.0353 -0.1410 0.1908 0.064 Uiso 1 1 calc R . .
H7C H -0.0042 -0.2217 0.1489 0.064 Uiso 1 1 calc R . .
C24 C 0.5317(3) -0.0409(3) 0.1903(2) 0.0354(9) Uani 1 1 d . . .
H24 H 0.5645 -0.0456 0.1517 0.042 Uiso 1 1 calc R . .
C47 C 0.2422(9) 0.5394(8) 0.3674(10) 0.192(8) Uani 1 1 d . . .
H47A H 0.2856 0.5595 0.3990 0.230 Uiso 1 1 calc R . .
H47B H 0.2650 0.4837 0.3518 0.230 Uiso 1 1 calc R . .
H45 H 0.205(3) 0.269(3) 0.238(2) 0.024(10) Uiso 1 1 d . . .
O1 O 0.1594(10) 0.5032(15) 0.4207(16) 0.51(2) Uani 1 1 d . . .
C50 C 0.0343(5) 0.5186(6) 0.4822(4) 0.094(3) Uani 1 1 d . . .
H50A H 0.0642 0.5712 0.4689 0.141 Uiso 1 1 calc R . .
H50B H 0.0129 0.5254 0.5264 0.141 Uiso 1 1 calc R . .
H50C H -0.0141 0.5078 0.4529 0.141 Uiso 1 1 calc R . .
C48 C 0.2645(11) 0.6017(7) 0.3054(6) 0.166(6) Uani 1 1 d . . .
H48A H 0.2336 0.5809 0.2672 0.249 Uiso 1 1 calc R . .
H48B H 0.3265 0.6005 0.2971 0.249 Uiso 1 1 calc R . .
H48C H 0.2465 0.6607 0.3150 0.249 Uiso 1 1 calc R . .
C49 C 0.1056(14) 0.4320(14) 0.4791(6) 0.274(15) Uani 1 1 d . . .
H49A H 0.0816 0.3784 0.4606 0.329 Uiso 1 1 calc R . .
H49B H 0.1381 0.4213 0.5195 0.329 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 N1 1.885(3) . ?
Co1 N5 1.896(3) . ?
Co1 N4 1.965(3) . ?
Co1 N7 1.982(3) . ?
Co1 P1 2.2034(10) . ?
Co1 P2 2.2334(10) . ?
Co2 Cl4 2.2686(12) . ?
Co2 Cl3 2.2724(15) . ?
Co2 Cl2 2.2735(14) . ?
Co2 Cl1 2.3281(13) . ?
P2 N8 1.640(3) . ?
P2 C43 1.819(4) . ?
P2 C37 1.821(4) . ?
P1 N2 1.684(3) . ?
P1 C17 1.809(4) . ?
P1 C11 1.819(4) . ?
N4 C9 1.328(5) . ?
N4 N3 1.387(4) . ?
N5 C23 1.359(5) . ?
N5 C27 1.380(4) . ?
N3 C6 1.391(5) . ?
N3 C5 1.393(5) . ?
N7 C31 1.343(4) . ?
N7 N6 1.388(4) . ?
C5 N1 1.349(4) . ?
C5 C4 1.378(5) . ?
C37 C38 1.383(5) . ?
C37 C42 1.390(5) . ?
C18 C17 1.383(6) . ?
C18 C19 1.389(6) . ?
N1 C1 1.351(5) . ?
N8 C27 1.331(5) . ?
N2 C1 1.376(5) . ?
N6 C28 1.370(5) . ?
N6 C23 1.409(5) . ?
C28 C30 1.355(6) . ?
C28 C29 1.485(5) . ?
C31 C30 1.402(6) . ?
C31 C32 1.485(6) . ?
C1 C2 1.399(5) . ?
C23 C24 1.367(6) . ?
C2 C3 1.369(6) . ?
C12 C11 1.386(6) . ?
C12 C13 1.396(6) . ?
C27 C26 1.418(5) . ?
C8 C6 1.361(6) . ?
C8 C9 1.416(6) . ?
C35 C34 1.381(7) . ?
C35 C36 1.390(6) . ?
C16 C15 1.384(6) . ?
C16 C11 1.411(6) . ?
C43 C44 1.388(5) . ?
C43 C36 1.398(6) . ?
C4 C3 1.390(6) . ?
C22 C21 1.393(6) . ?
C22 C17 1.400(6) . ?
C42 C41 1.392(6) . ?
C40 C41 1.375(7) . ?
C40 C39 1.384(7) . ?
C19 C20 1.400(7) . ?
C9 C10 1.481(6) . ?
C26 C25 1.366(6) . ?
C13 C14 1.387(7) . ?
C15 C14 1.385(8) . ?
C39 C38 1.390(6) . ?
C44 C33 1.393(6) . ?
C33 C34 1.380(8) . ?
C6 C7 1.483(6) . ?
C25 C24 1.395(6) . ?
C20 C21 1.366(8) . ?
C47 C48 1.61(2) . ?
C47 O1 1.75(3) . ?
O1 C49 1.80(3) . ?
C50 C49 1.71(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
N1 Co1 N5 177.78(12) . . ?
N1 Co1 N4 81.47(13) . . ?
N5 Co1 N4 99.19(13) . . ?
N1 Co1 N7 96.36(12) . . ?
N5 Co1 N7 81.56(12) . . ?
N4 Co1 N7 88.30(12) . . ?
N1 Co1 P1 85.98(9) . . ?
N5 Co1 P1 93.25(9) . . ?
N4 Co1 P1 167.13(10) . . ?
N7 Co1 P1 90.30(9) . . ?
N1 Co1 P2 99.57(9) . . ?
N5 Co1 P2 82.56(9) . . ?
N4 Co1 P2 90.01(9) . . ?
N7 Co1 P2 163.55(9) . . ?
P1 Co1 P2 94.87(4) . . ?
Cl4 Co2 Cl3 106.75(5) . . ?
Cl4 Co2 Cl2 114.40(5) . . ?
Cl3 Co2 Cl2 114.25(7) . . ?
Cl4 Co2 Cl1 108.13(5) . . ?
Cl3 Co2 Cl1 109.59(6) . . ?
Cl2 Co2 Cl1 103.52(6) . . ?
N8 P2 C43 108.41(18) . . ?
N8 P2 C37 107.74(17) . . ?
C43 P2 C37 100.96(16) . . ?
N8 P2 Co1 101.92(11) . . ?
C43 P2 Co1 113.08(12) . . ?
C37 P2 Co1 124.11(12) . . ?
N2 P1 C17 106.75(18) . . ?
N2 P1 C11 107.63(17) . . ?
C17 P1 C11 105.22(18) . . ?
N2 P1 Co1 97.77(11) . . ?
C17 P1 Co1 124.00(13) . . ?
C11 P1 Co1 114.06(12) . . ?
C9 N4 N3 107.0(3) . . ?
C9 N4 Co1 141.4(3) . . ?
N3 N4 Co1 111.3(2) . . ?
C23 N5 C27 121.7(3) . . ?
C23 N5 Co1 118.2(2) . . ?
C27 N5 Co1 120.1(2) . . ?
C6 N3 N4 109.7(3) . . ?
C6 N3 C5 133.3(3) . . ?
N4 N3 C5 116.9(3) . . ?
C31 N7 N6 105.9(3) . . ?
C31 N7 Co1 141.9(3) . . ?
N6 N7 Co1 111.9(2) . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 N3 111.3(3) . . ?
C4 C5 N3 126.1(3) . . ?
C38 C37 C42 120.1(4) . . ?
C38 C37 P2 118.3(3) . . ?
C42 C37 P2 121.3(3) . . ?
C17 C18 C19 120.2(4) . . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Co1 118.8(2) . . ?
C1 N1 Co1 121.3(2) . . ?
C27 N8 P2 115.4(2) . . ?
C1 N2 P1 119.3(3) . . ?
C28 N6 N7 110.6(3) . . ?
C28 N6 C23 133.1(3) . . ?
N7 N6 C23 116.1(3) . . ?
C30 C28 N6 106.1(3) . . ?
C30 C28 C29 128.0(4) . . ?
N6 C28 C29 125.8(4) . . ?
N7 C31 C30 108.9(3) . . ?
N7 C31 C32 124.3(3) . . ?
C30 C31 C32 126.8(3) . . ?
N1 C1 N2 115.7(3) . . ?
N1 C1 C2 120.6(3) . . ?
N2 C1 C2 123.8(3) . . ?
N5 C23 C24 122.2(3) . . ?
N5 C23 N6 112.2(3) . . ?
C24 C23 N6 125.5(3) . . ?
C3 C2 C1 118.3(4) . . ?
C11 C12 C13 119.5(4) . . ?
C28 C30 C31 108.5(3) . . ?
N8 C27 N5 119.8(3) . . ?
N8 C27 C26 123.4(3) . . ?
N5 C27 C26 116.8(3) . . ?
C6 C8 C9 108.0(3) . . ?
C34 C35 C36 119.2(4) . . ?
C15 C16 C11 119.0(4) . . ?
C44 C43 C36 119.5(4) . . ?
C44 C43 P2 118.5(3) . . ?
C36 C43 P2 121.8(3) . . ?
C5 C4 C3 116.8(4) . . ?
C21 C22 C17 120.0(4) . . ?
C37 C42 C41 119.2(4) . . ?
C12 C11 C16 120.4(4) . . ?
C12 C11 P1 120.0(3) . . ?
C16 C11 P1 119.4(3) . . ?
C2 C3 C4 121.8(4) . . ?
C41 C40 C39 119.8(4) . . ?
C18 C19 C20 119.8(4) . . ?
N4 C9 C8 109.2(4) . . ?
N4 C9 C10 123.0(4) . . ?
C8 C9 C10 127.8(4) . . ?
C25 C26 C27 120.3(4) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C15 C16 120.7(5) . . ?
C38 C39 C40 120.1(4) . . ?
C40 C41 C42 120.7(4) . . ?
C37 C38 C39 119.9(4) . . ?
C43 C44 C33 120.1(4) . . ?
C34 C33 C44 119.6(4) . . ?
C8 C6 N3 106.1(3) . . ?
C8 C6 C7 128.3(4) . . ?
N3 C6 C7 125.4(4) . . ?
C26 C25 C24 121.6(4) . . ?
C35 C34 C33 121.2(4) . . ?
C21 C20 C19 120.2(4) . . ?
C13 C14 C15 120.1(4) . . ?
C18 C17 C22 119.5(4) . . ?
C18 C17 P1 120.7(3) . . ?
C22 C17 P1 119.8(3) . . ?
C35 C36 C43 120.3(4) . . ?
C20 C21 C22 120.2(5) . . ?
C23 C24 C25 117.2(4) . . ?
C48 C47 O1 145.0(13) . . ?
C49 O1 C47 157.3(17) . . ?
C50 C49 O1 81.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.086
