# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1zcrx0
_database_code_depnum_ccdc_archive 'CCDC 1828563'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Cl2 Co N P2'
_chemical_formula_weight         695.42

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '

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

_cell_length_a                   17.191(4)
_cell_length_b                   10.438(3)
_cell_length_c                   19.367(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3475.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3977
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            18336
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7138
_reflns_number_gt                4906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_number_reflns         7138
_refine_ls_number_parameters     400
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.263012(18) 0.91912(4) 0.62256(3) 0.03763(10) Uani 1 1 d . . .
P1 P 0.20730(5) 0.98012(10) 0.73126(4) 0.0366(2) Uani 1 1 d . . .
P2 P 0.29264(4) 0.69676(7) 0.62402(6) 0.03842(18) Uani 1 1 d . . .
Cl1 Cl 0.37958(4) 1.01327(9) 0.61562(6) 0.0701(3) Uani 1 1 d . . .
Cl2 Cl 0.19298(6) 0.96803(11) 0.52856(5) 0.0595(3) Uani 1 1 d . . .
N1 N 0.13107(13) 0.7777(2) 0.65278(12) 0.0383(7) Uani 1 1 d . . .
H1 H 0.1314 0.8546 0.6368 0.046 Uiso 1 1 calc R . .
C1 C 0.26563(17) 1.0567(3) 0.79771(15) 0.0379(8) Uani 1 1 d . . .
C2 C 0.3456(2) 1.0386(4) 0.79897(17) 0.0579(11) Uani 1 1 d . . .
H2 H 0.3690 0.9844 0.7670 0.069 Uiso 1 1 calc R . .
C3 C 0.3903(2) 1.1006(4) 0.8474(2) 0.0738(13) Uani 1 1 d . . .
H3 H 0.4439 1.0893 0.8469 0.089 Uiso 1 1 calc R . .
C4 C 0.3582(3) 1.1777(4) 0.8959(2) 0.0650(13) Uani 1 1 d . . .
H4 H 0.3893 1.2172 0.9289 0.078 Uiso 1 1 calc R . .
C5 C 0.2799(3) 1.1966(4) 0.89569(19) 0.0697(12) Uani 1 1 d . . .
H5 H 0.2572 1.2497 0.9286 0.084 Uiso 1 1 calc R . .
C6 C 0.2341(2) 1.1373(4) 0.84693(18) 0.0617(11) Uani 1 1 d . . .
H6 H 0.1807 1.1518 0.8471 0.074 Uiso 1 1 calc R . .
C7 C 0.12545(18) 1.0881(3) 0.72047(15) 0.0417(9) Uani 1 1 d . . .
C8 C 0.1353(3) 1.1961(4) 0.68193(19) 0.0764(13) Uani 1 1 d . . .
H8 H 0.1828 1.2118 0.6606 0.092 Uiso 1 1 calc R . .
C9 C 0.0746(3) 1.2830(4) 0.6745(2) 0.1040(18) Uani 1 1 d . . .
H9 H 0.0822 1.3571 0.6487 0.125 Uiso 1 1 calc R . .
C10 C 0.0038(3) 1.2608(5) 0.7047(2) 0.0952(17) Uani 1 1 d . . .
H10 H -0.0365 1.3194 0.6995 0.114 Uiso 1 1 calc R . .
C11 C -0.0070(2) 1.1527(4) 0.7424(2) 0.0772(13) Uani 1 1 d . . .
H11 H -0.0549 1.1366 0.7630 0.093 Uiso 1 1 calc R . .
C12 C 0.05373(19) 1.0664(4) 0.75006(19) 0.0597(10) Uani 1 1 d . . .
H12 H 0.0459 0.9923 0.7757 0.072 Uiso 1 1 calc R . .
C13 C 0.12761(16) 0.7530(3) 0.72609(16) 0.0367(8) Uani 1 1 d . . .
C14 C 0.16361(16) 0.8411(3) 0.77052(16) 0.0343(8) Uani 1 1 d . . .
C15 C 0.16268(18) 0.8161(4) 0.84168(17) 0.0475(9) Uani 1 1 d . . .
H15 H 0.1859 0.8745 0.8715 0.057 Uiso 1 1 calc R . .
C16 C 0.1284(2) 0.7076(4) 0.86893(19) 0.0520(11) Uani 1 1 d . . .
C17 C 0.1297(2) 0.6805(5) 0.94588(19) 0.0891(15) Uani 1 1 d . . .
H17A H 0.1347 0.7596 0.9707 0.134 Uiso 1 1 calc R . .
H17B H 0.1731 0.6260 0.9565 0.134 Uiso 1 1 calc R . .
H17C H 0.0823 0.6387 0.9591 0.134 Uiso 1 1 calc R . .
C18 C 0.0930(2) 0.6232(4) 0.8230(2) 0.0613(11) Uani 1 1 d . . .
H18 H 0.0693 0.5497 0.8402 0.074 Uiso 1 1 calc R . .
C19 C 0.09197(18) 0.6454(3) 0.75277(19) 0.0498(10) Uani 1 1 d . . .
H19 H 0.0673 0.5878 0.7234 0.060 Uiso 1 1 calc R . .
C20 C 0.13392(17) 0.6696(3) 0.60795(16) 0.0363(9) Uani 1 1 d . . .
C21 C 0.06734(19) 0.6207(3) 0.57769(17) 0.0461(9) Uani 1 1 d . . .
H21 H 0.0196 0.6602 0.5853 0.055 Uiso 1 1 calc R . .
C22 C 0.07136(18) 0.5151(4) 0.53692(17) 0.0482(9) Uani 1 1 d . . .
H22 H 0.0260 0.4844 0.5167 0.058 Uiso 1 1 calc R . .
C23 C 0.14111(19) 0.4512(3) 0.52420(17) 0.0470(9) Uani 1 1 d . . .
C24 C 0.1449(2) 0.3328(4) 0.4798(2) 0.0727(12) Uani 1 1 d . . .
H24A H 0.1711 0.3525 0.4373 0.109 Uiso 1 1 calc R . .
H24B H 0.0931 0.3036 0.4700 0.109 Uiso 1 1 calc R . .
H24C H 0.1729 0.2668 0.5038 0.109 Uiso 1 1 calc R . .
C25 C 0.20805(19) 0.5027(3) 0.55338(15) 0.0441(9) Uani 1 1 d . . .
H25 H 0.2555 0.4628 0.5451 0.053 Uiso 1 1 calc R . .
C26 C 0.20630(16) 0.6109(3) 0.59421(14) 0.0368(8) Uani 1 1 d . . .
C27 C 0.31800(18) 0.6357(4) 0.70883(16) 0.0414(9) Uani 1 1 d . . .
C28 C 0.3781(2) 0.6953(4) 0.7438(2) 0.0574(12) Uani 1 1 d . . .
H28 H 0.4065 0.7592 0.7217 0.069 Uiso 1 1 calc R . .
C29 C 0.3966(3) 0.6623(5) 0.8101(2) 0.0785(15) Uani 1 1 d . . .
H29 H 0.4381 0.7017 0.8325 0.094 Uiso 1 1 calc R . .
C30 C 0.3537(3) 0.5709(6) 0.8430(2) 0.0897(17) Uani 1 1 d . . .
H30 H 0.3649 0.5506 0.8887 0.108 Uiso 1 1 calc R . .
C31 C 0.2946(3) 0.5087(5) 0.8099(2) 0.0882(16) Uani 1 1 d . . .
H31 H 0.2662 0.4459 0.8328 0.106 Uiso 1 1 calc R . .
C32 C 0.27677(19) 0.5399(4) 0.7411(2) 0.0637(11) Uani 1 1 d . . .
H32 H 0.2376 0.4964 0.7178 0.076 Uiso 1 1 calc R . .
C33 C 0.37060(19) 0.6426(4) 0.56749(18) 0.0489(10) Uani 1 1 d . . .
C34 C 0.4166(2) 0.5388(4) 0.5820(2) 0.0746(13) Uani 1 1 d . . .
H34 H 0.4088 0.4931 0.6226 0.090 Uiso 1 1 calc R . .
C35 C 0.4740(2) 0.5017(5) 0.5371(3) 0.1073(18) Uani 1 1 d . . .
H35 H 0.5048 0.4309 0.5474 0.129 Uiso 1 1 calc R . .
C36 C 0.4862(3) 0.5679(7) 0.4779(3) 0.115(2) Uani 1 1 d . . .
H36 H 0.5245 0.5415 0.4471 0.138 Uiso 1 1 calc R . .
C37 C 0.4417(3) 0.6744(6) 0.4633(2) 0.0918(18) Uani 1 1 d . . .
H37 H 0.4505 0.7201 0.4228 0.110 Uiso 1 1 calc R . .
C38 C 0.3846(2) 0.7133(5) 0.50806(19) 0.0622(14) Uani 1 1 d . . .
H38 H 0.3556 0.7865 0.4987 0.075 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 Cl1 2.2360(9) . ?
Co1 Cl2 2.2415(11) . ?
Co1 P2 2.3764(11) . ?
Co1 P1 2.3987(11) . ?
P1 C14 1.802(3) . ?
P1 C7 1.815(3) . ?
P1 C1 1.817(3) . ?
P2 C27 1.815(3) . ?
P2 C33 1.820(3) . ?
P2 C26 1.827(3) . ?
N1 C20 1.424(3) . ?
N1 C13 1.444(3) . ?
N1 H1 0.8600 . ?
C1 C6 1.382(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.363(4) . ?
C7 C12 1.378(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C19 1.380(4) . ?
C13 C14 1.403(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9300 . ?
C16 C18 1.392(5) . ?
C16 C17 1.517(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.384(4) . ?
C20 C26 1.412(4) . ?
C21 C22 1.357(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C25 1.390(4) . ?
C23 C24 1.508(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C27 C32 1.376(4) . ?
C27 C28 1.383(5) . ?
C28 C29 1.367(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.371(5) . ?
C33 C38 1.388(5) . ?
C34 C35 1.371(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 109.41(5) . . ?
Cl1 Co1 P2 103.76(4) . . ?
Cl2 Co1 P2 110.32(4) . . ?
Cl1 Co1 P1 107.09(4) . . ?
Cl2 Co1 P1 115.97(3) . . ?
P2 Co1 P1 109.54(4) . . ?
C14 P1 C7 103.01(15) . . ?
C14 P1 C1 106.59(14) . . ?
C7 P1 C1 103.67(15) . . ?
C14 P1 Co1 108.85(11) . . ?
C7 P1 Co1 111.92(10) . . ?
C1 P1 Co1 121.20(11) . . ?
C27 P2 C33 104.98(16) . . ?
C27 P2 C26 107.99(16) . . ?
C33 P2 C26 104.83(15) . . ?
C27 P2 Co1 113.90(12) . . ?
C33 P2 Co1 116.98(14) . . ?
C26 P2 Co1 107.52(10) . . ?
C20 N1 C13 117.4(2) . . ?
C20 N1 H1 121.3 . . ?
C13 N1 H1 121.3 . . ?
C6 C1 C2 117.4(3) . . ?
C6 C1 P1 122.7(3) . . ?
C2 C1 P1 119.9(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 P1 118.7(3) . . ?
C12 C7 P1 123.0(3) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C19 C13 C14 120.0(3) . . ?
C19 C13 N1 122.1(3) . . ?
C14 C13 N1 117.9(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 P1 124.7(3) . . ?
C13 C14 P1 116.9(2) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C18 117.5(3) . . ?
C15 C16 C17 121.5(4) . . ?
C18 C16 C17 121.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C16 C18 H18 119.0 . . ?
C18 C19 C13 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C13 C19 H19 120.0 . . ?
C21 C20 C26 119.3(3) . . ?
C21 C20 N1 121.5(3) . . ?
C26 C20 N1 119.3(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C25 C23 C22 117.1(3) . . ?
C25 C23 C24 120.9(3) . . ?
C22 C23 C24 122.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C23 C25 H25 118.9 . . ?
C25 C26 C20 118.9(3) . . ?
C25 C26 P2 124.4(2) . . ?
C20 C26 P2 116.3(2) . . ?
C32 C27 C28 119.3(3) . . ?
C32 C27 P2 122.9(3) . . ?
C28 C27 P2 117.7(3) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 119.2(4) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C38 119.3(4) . . ?
C34 C33 P2 123.2(3) . . ?
C38 C33 P2 117.5(3) . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 119.4(5) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?

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
Cl1 Co1 P1 C14 -136.66(11) . . . . ?
Cl2 Co1 P1 C14 100.89(11) . . . . ?
P2 Co1 P1 C14 -24.74(11) . . . . ?
Cl1 Co1 P1 C7 110.15(13) . . . . ?
Cl2 Co1 P1 C7 -12.30(13) . . . . ?
P2 Co1 P1 C7 -137.94(13) . . . . ?
Cl1 Co1 P1 C1 -12.64(13) . . . . ?
Cl2 Co1 P1 C1 -135.09(13) . . . . ?
P2 Co1 P1 C1 99.27(12) . . . . ?
Cl1 Co1 P2 C27 83.34(13) . . . . ?
Cl2 Co1 P2 C27 -159.55(12) . . . . ?
P1 Co1 P2 C27 -30.74(13) . . . . ?
Cl1 Co1 P2 C33 -39.53(13) . . . . ?
Cl2 Co1 P2 C33 77.57(13) . . . . ?
P1 Co1 P2 C33 -153.61(13) . . . . ?
Cl1 Co1 P2 C26 -157.04(10) . . . . ?
Cl2 Co1 P2 C26 -39.94(11) . . . . ?
P1 Co1 P2 C26 88.88(11) . . . . ?
C14 P1 C1 C6 -81.5(3) . . . . ?
C7 P1 C1 C6 26.8(3) . . . . ?
Co1 P1 C1 C6 153.4(3) . . . . ?
C14 P1 C1 C2 100.6(3) . . . . ?
C7 P1 C1 C2 -151.1(3) . . . . ?
Co1 P1 C1 C2 -24.4(3) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
P1 C1 C2 C3 177.3(3) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
P1 C1 C6 C5 -178.4(3) . . . . ?
C14 P1 C7 C8 -169.8(3) . . . . ?
C1 P1 C7 C8 79.3(3) . . . . ?
Co1 P1 C7 C8 -53.0(3) . . . . ?
C14 P1 C7 C12 10.9(3) . . . . ?
C1 P1 C7 C12 -100.1(3) . . . . ?
Co1 P1 C7 C12 127.7(3) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
P1 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
P1 C7 C12 C11 178.1(3) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C20 N1 C13 C19 -30.9(4) . . . . ?
C20 N1 C13 C14 147.6(3) . . . . ?
C19 C13 C14 C15 0.5(4) . . . . ?
N1 C13 C14 C15 -178.1(3) . . . . ?
C19 C13 C14 P1 -179.0(2) . . . . ?
N1 C13 C14 P1 2.4(4) . . . . ?
C7 P1 C14 C15 -96.6(3) . . . . ?
C1 P1 C14 C15 12.2(3) . . . . ?
Co1 P1 C14 C15 144.5(2) . . . . ?
C7 P1 C14 C13 82.9(2) . . . . ?
C1 P1 C14 C13 -168.3(2) . . . . ?
Co1 P1 C14 C13 -36.0(2) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
P1 C14 C15 C16 -179.9(3) . . . . ?
C14 C15 C16 C18 -1.0(6) . . . . ?
C14 C15 C16 C17 178.5(3) . . . . ?
C15 C16 C18 C19 0.3(6) . . . . ?
C17 C16 C18 C19 -179.2(3) . . . . ?
C16 C18 C19 C13 0.9(5) . . . . ?
C14 C13 C19 C18 -1.2(5) . . . . ?
N1 C13 C19 C18 177.3(3) . . . . ?
C13 N1 C20 C21 95.8(3) . . . . ?
C13 N1 C20 C26 -84.0(3) . . . . ?
C26 C20 C21 C22 1.9(5) . . . . ?
N1 C20 C21 C22 -177.9(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C25 -2.1(5) . . . . ?
C21 C22 C23 C24 179.0(3) . . . . ?
C22 C23 C25 C26 1.1(5) . . . . ?
C24 C23 C25 C26 180.0(3) . . . . ?
C23 C25 C26 C20 1.4(4) . . . . ?
C23 C25 C26 P2 -170.9(2) . . . . ?
C21 C20 C26 C25 -2.9(4) . . . . ?
N1 C20 C26 C25 176.9(3) . . . . ?
C21 C20 C26 P2 170.0(2) . . . . ?
N1 C20 C26 P2 -10.2(4) . . . . ?
C27 P2 C26 C25 -93.8(3) . . . . ?
C33 P2 C26 C25 17.8(3) . . . . ?
Co1 P2 C26 C25 142.9(2) . . . . ?
C27 P2 C26 C20 93.8(2) . . . . ?
C33 P2 C26 C20 -154.7(2) . . . . ?
Co1 P2 C26 C20 -29.5(2) . . . . ?
C33 P2 C27 C32 -110.7(3) . . . . ?
C26 P2 C27 C32 0.7(3) . . . . ?
Co1 P2 C27 C32 120.1(3) . . . . ?
C33 P2 C27 C28 74.0(3) . . . . ?
C26 P2 C27 C28 -174.6(3) . . . . ?
Co1 P2 C27 C28 -55.2(3) . . . . ?
C32 C27 C28 C29 -0.9(6) . . . . ?
P2 C27 C28 C29 174.5(3) . . . . ?
C27 C28 C29 C30 -1.6(6) . . . . ?
C28 C29 C30 C31 2.5(7) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C28 C27 C32 C31 2.7(5) . . . . ?
P2 C27 C32 C31 -172.6(3) . . . . ?
C30 C31 C32 C27 -1.9(6) . . . . ?
C27 P2 C33 C34 23.3(4) . . . . ?
C26 P2 C33 C34 -90.4(3) . . . . ?
Co1 P2 C33 C34 150.6(3) . . . . ?
C27 P2 C33 C38 -154.9(3) . . . . ?
C26 P2 C33 C38 91.5(3) . . . . ?
Co1 P2 C33 C38 -27.5(3) . . . . ?
C38 C33 C34 C35 -2.5(6) . . . . ?
P2 C33 C34 C35 179.4(3) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C34 C35 C36 C37 1.3(8) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C33 -1.6(7) . . . . ?
C34 C33 C38 C37 3.2(6) . . . . ?
P2 C33 C38 C37 -178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1zcs59
_database_code_depnum_ccdc_archive 'CCDC 1828571'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H33 Co N3 P2 S2'
_chemical_formula_weight         740.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   10.221(2)
_cell_length_b                   18.725(4)
_cell_length_c                   21.287(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.070(8)
_cell_angle_gamma                90.00
_cell_volume                     3719.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6502
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.92

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            34215
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.67
_reflns_number_total             8632
_reflns_number_gt                5429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+1.3704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8632
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.012
_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 0.49676(4) 0.735565(19) 0.798411(18) 0.04147(11) Uani 1 1 d . . .
S1 S 0.77159(11) 0.52700(5) 0.84203(8) 0.1162(5) Uani 1 1 d . . .
S2 S 0.72125(13) 0.93915(6) 0.91556(7) 0.1002(4) Uani 1 1 d . . .
P1 P 0.28108(7) 0.71498(3) 0.81133(4) 0.03799(16) Uani 1 1 d . . .
P2 P 0.45265(7) 0.76972(3) 0.68397(4) 0.03860(16) Uani 1 1 d . . .
N1 N 0.3229(2) 0.85333(11) 0.75609(11) 0.0434(5) Uani 1 1 d . . .
H1 H 0.4138 0.8554 0.7673 0.052 Uiso 1 1 d R . .
N2 N 0.6044(3) 0.64755(14) 0.81765(14) 0.0623(7) Uani 1 1 d . . .
N3 N 0.6102(3) 0.80702(15) 0.86382(13) 0.0573(6) Uani 1 1 d . . .
C1 C 0.2865(3) 0.65237(13) 0.87751(14) 0.0431(6) Uani 1 1 d . . .
C2 C 0.4172(3) 0.63662(15) 0.92959(15) 0.0523(7) Uani 1 1 d . . .
H2 H 0.4998 0.6582 0.9303 0.063 Uiso 1 1 calc R . .
C3 C 0.4265(4) 0.58853(18) 0.98130(17) 0.0707(10) Uani 1 1 d . . .
H3 H 0.5150 0.5779 1.0164 0.085 Uiso 1 1 calc R . .
C4 C 0.3051(5) 0.55711(18) 0.98009(19) 0.0764(11) Uani 1 1 d . . .
H4 H 0.3110 0.5257 1.0150 0.092 Uiso 1 1 calc R . .
C5 C 0.1751(4) 0.57130(18) 0.9281(2) 0.0737(10) Uani 1 1 d . . .
H5 H 0.0929 0.5492 0.9273 0.088 Uiso 1 1 calc R . .
C6 C 0.1658(4) 0.61872(16) 0.87661(17) 0.0606(8) Uani 1 1 d . . .
H6 H 0.0772 0.6280 0.8410 0.073 Uiso 1 1 calc R . .
C7 C 0.2310(3) 0.80086(13) 0.83478(13) 0.0387(6) Uani 1 1 d . . .
C8 C 0.1781(3) 0.80964(15) 0.88509(14) 0.0447(6) Uani 1 1 d . . .
H8 H 0.1524 0.7695 0.9032 0.054 Uiso 1 1 calc R . .
C9 C 0.1627(3) 0.87685(16) 0.90898(15) 0.0503(7) Uani 1 1 d . . .
C10 C 0.1106(4) 0.88545(19) 0.96536(19) 0.0767(10) Uani 1 1 d . . .
H10A H 0.1755 0.8617 1.0062 0.115 Uiso 1 1 calc R . .
H10B H 0.0169 0.8648 0.9510 0.115 Uiso 1 1 calc R . .
H10C H 0.1064 0.9353 0.9749 0.115 Uiso 1 1 calc R . .
C11 C 0.1997(3) 0.93543(16) 0.88091(16) 0.0583(8) Uani 1 1 d . . .
H11 H 0.1907 0.9808 0.8966 0.070 Uiso 1 1 calc R . .
C12 C 0.2500(3) 0.92868(15) 0.83009(16) 0.0538(8) Uani 1 1 d . . .
H12 H 0.2729 0.9692 0.8114 0.065 Uiso 1 1 calc R . .
C13 C 0.2663(3) 0.86144(14) 0.80695(14) 0.0426(6) Uani 1 1 d . . .
C14 C 0.1363(3) 0.68311(13) 0.73408(14) 0.0403(6) Uani 1 1 d . . .
C15 C -0.0010(3) 0.70864(18) 0.71104(18) 0.0688(10) Uani 1 1 d . . .
H15 H -0.0236 0.7439 0.7357 0.083 Uiso 1 1 calc R . .
C16 C -0.1062(4) 0.6820(2) 0.6511(2) 0.0919(14) Uani 1 1 d . . .
H16 H -0.1993 0.6993 0.6359 0.110 Uiso 1 1 calc R . .
C17 C -0.0751(5) 0.6310(2) 0.61420(19) 0.0824(12) Uani 1 1 d . . .
H17 H -0.1464 0.6135 0.5739 0.099 Uiso 1 1 calc R . .
C18 C 0.0606(5) 0.60533(19) 0.63623(19) 0.0751(10) Uani 1 1 d . . .
H18 H 0.0821 0.5703 0.6109 0.090 Uiso 1 1 calc R . .
C19 C 0.1674(3) 0.63117(16) 0.69630(16) 0.0576(8) Uani 1 1 d . . .
H19 H 0.2601 0.6134 0.7112 0.069 Uiso 1 1 calc R . .
C20 C 0.2239(3) 0.84218(13) 0.68582(14) 0.0402(6) Uani 1 1 d . . .
C21 C 0.0848(3) 0.86686(15) 0.66109(16) 0.0511(7) Uani 1 1 d . . .
H21 H 0.0524 0.8921 0.6896 0.061 Uiso 1 1 calc R . .
C22 C -0.0059(3) 0.85355(17) 0.59330(17) 0.0603(8) Uani 1 1 d . . .
H22 H -0.1002 0.8694 0.5770 0.072 Uiso 1 1 calc R . .
C23 C 0.0389(3) 0.81763(17) 0.54904(16) 0.0554(8) Uani 1 1 d . . .
C24 C -0.0644(4) 0.8026(2) 0.47569(18) 0.0870(12) Uani 1 1 d . . .
H24A H -0.1282 0.7648 0.4752 0.131 Uiso 1 1 calc R . .
H24B H -0.0117 0.7885 0.4493 0.131 Uiso 1 1 calc R . .
H24C H -0.1188 0.8448 0.4560 0.131 Uiso 1 1 calc R . .
C25 C 0.1801(3) 0.79457(15) 0.57459(15) 0.0492(7) Uani 1 1 d . . .
H25 H 0.2131 0.7709 0.5455 0.059 Uiso 1 1 calc R . .
C26 C 0.2732(3) 0.80613(13) 0.64287(13) 0.0399(6) Uani 1 1 d . . .
C27 C 0.4783(3) 0.70988(14) 0.62288(14) 0.0423(6) Uani 1 1 d . . .
C28 C 0.4984(3) 0.73551(16) 0.56689(15) 0.0545(7) Uani 1 1 d . . .
H28 H 0.4970 0.7845 0.5594 0.065 Uiso 1 1 calc R . .
C29 C 0.5206(3) 0.6892(2) 0.52153(16) 0.0656(9) Uani 1 1 d . . .
H29 H 0.5335 0.7072 0.4837 0.079 Uiso 1 1 calc R . .
C30 C 0.5234(3) 0.6172(2) 0.53219(19) 0.0685(9) Uani 1 1 d . . .
H30 H 0.5377 0.5860 0.5016 0.082 Uiso 1 1 calc R . .
C31 C 0.5051(4) 0.59132(18) 0.5881(2) 0.0709(10) Uani 1 1 d . . .
H31 H 0.5078 0.5423 0.5955 0.085 Uiso 1 1 calc R . .
C32 C 0.4826(3) 0.63706(15) 0.63357(17) 0.0571(8) Uani 1 1 d . . .
H32 H 0.4703 0.6188 0.6714 0.068 Uiso 1 1 calc R . .
C33 C 0.5753(3) 0.84321(13) 0.69345(13) 0.0396(6) Uani 1 1 d . . .
C34 C 0.5321(3) 0.91049(15) 0.66729(16) 0.0545(8) Uani 1 1 d . . .
H34 H 0.4354 0.9200 0.6419 0.065 Uiso 1 1 calc R . .
C35 C 0.6329(4) 0.96418(17) 0.67891(18) 0.0699(9) Uani 1 1 d . . .
H35 H 0.6034 1.0093 0.6603 0.084 Uiso 1 1 calc R . .
C36 C 0.7744(4) 0.95144(18) 0.71718(18) 0.0669(9) Uani 1 1 d . . .
H36 H 0.8411 0.9878 0.7247 0.080 Uiso 1 1 calc R . .
C37 C 0.8182(3) 0.88538(18) 0.74441(18) 0.0632(9) Uani 1 1 d . . .
H37 H 0.9148 0.8768 0.7709 0.076 Uiso 1 1 calc R . .
C38 C 0.7198(3) 0.83131(16) 0.73291(16) 0.0526(7) Uani 1 1 d . . .
H38 H 0.7505 0.7864 0.7518 0.063 Uiso 1 1 calc R . .
C39 C 0.6740(3) 0.59759(16) 0.82733(17) 0.0575(8) Uani 1 1 d . . .
C40 C 0.6574(3) 0.86216(18) 0.88529(16) 0.0535(7) 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
Co1 N2 1.931(3) . ?
Co1 N3 1.938(3) . ?
Co1 P1 2.3618(9) . ?
Co1 P2 2.3771(9) . ?
S1 C39 1.608(3) . ?
S2 C40 1.605(4) . ?
P1 C14 1.807(3) . ?
P1 C1 1.816(3) . ?
P1 C7 1.818(3) . ?
P2 C26 1.812(3) . ?
P2 C27 1.815(3) . ?
P2 C33 1.817(3) . ?
N1 C13 1.429(3) . ?
N1 C20 1.439(3) . ?
N1 H1 0.8600 . ?
N2 C39 1.142(3) . ?
N3 C40 1.152(4) . ?
C1 C2 1.376(4) . ?
C1 C6 1.378(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 C13 1.394(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 C11 1.374(4) . ?
C9 C10 1.507(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.370(4) . ?
C14 C19 1.379(4) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 C26 1.386(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9300 . ?
C23 C25 1.387(4) . ?
C23 C24 1.512(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C27 C32 1.380(4) . ?
C27 C28 1.376(4) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.375(4) . ?
C33 C38 1.387(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.361(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N3 108.34(11) . . ?
N2 Co1 P1 108.33(9) . . ?
N3 Co1 P1 110.01(8) . . ?
N2 Co1 P2 107.49(8) . . ?
N3 Co1 P2 111.00(8) . . ?
P1 Co1 P2 111.55(3) . . ?
C14 P1 C1 104.31(12) . . ?
C14 P1 C7 108.91(12) . . ?
C1 P1 C7 106.31(12) . . ?
C14 P1 Co1 113.88(9) . . ?
C1 P1 Co1 117.47(9) . . ?
C7 P1 Co1 105.57(9) . . ?
C26 P2 C27 107.44(12) . . ?
C26 P2 C33 106.58(12) . . ?
C27 P2 C33 104.61(12) . . ?
C26 P2 Co1 109.13(9) . . ?
C27 P2 Co1 123.08(9) . . ?
C33 P2 Co1 104.84(9) . . ?
C13 N1 C20 118.2(2) . . ?
C13 N1 H1 120.8 . . ?
C20 N1 H1 121.1 . . ?
C39 N2 Co1 175.4(3) . . ?
C40 N3 Co1 159.2(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 118.4(2) . . ?
C6 C1 P1 122.7(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C13 118.7(2) . . ?
C8 C7 P1 123.8(2) . . ?
C13 C7 P1 116.9(2) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C11 C9 C8 118.1(3) . . ?
C11 C9 C10 120.7(3) . . ?
C8 C9 C10 121.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 121.6(3) . . ?
C9 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C7 119.9(3) . . ?
C12 C13 N1 120.7(3) . . ?
C7 C13 N1 119.4(2) . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 P1 123.3(2) . . ?
C19 C14 P1 117.8(2) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C26 120.5(3) . . ?
C21 C20 N1 121.8(2) . . ?
C26 C20 N1 117.7(2) . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C25 117.8(3) . . ?
C22 C23 C24 120.7(3) . . ?
C25 C23 C24 121.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 121.4(3) . . ?
C23 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C20 C26 C25 119.1(2) . . ?
C20 C26 P2 115.67(19) . . ?
C25 C26 P2 124.9(2) . . ?
C32 C27 C28 118.8(3) . . ?
C32 C27 P2 119.7(2) . . ?
C28 C27 P2 121.4(2) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.0(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C38 118.6(3) . . ?
C34 C33 P2 123.8(2) . . ?
C38 C33 P2 117.5(2) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
N2 C39 S1 179.1(3) . . ?
N3 C40 S2 179.1(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
N2 Co1 P1 C14 -87.91(12) . . . . ?
N3 Co1 P1 C14 153.83(12) . . . . ?
P2 Co1 P1 C14 30.20(10) . . . . ?
N2 Co1 P1 C1 34.42(13) . . . . ?
N3 Co1 P1 C1 -83.84(13) . . . . ?
P2 Co1 P1 C1 152.53(10) . . . . ?
N2 Co1 P1 C7 152.67(12) . . . . ?
N3 Co1 P1 C7 34.41(12) . . . . ?
P2 Co1 P1 C7 -89.22(9) . . . . ?
N2 Co1 P2 C26 141.18(12) . . . . ?
N3 Co1 P2 C26 -100.50(12) . . . . ?
P1 Co1 P2 C26 22.57(9) . . . . ?
N2 Co1 P2 C27 13.98(14) . . . . ?
N3 Co1 P2 C27 132.30(13) . . . . ?
P1 Co1 P2 C27 -104.63(10) . . . . ?
N2 Co1 P2 C33 -104.97(12) . . . . ?
N3 Co1 P2 C33 13.35(12) . . . . ?
P1 Co1 P2 C33 136.42(9) . . . . ?
N3 Co1 N2 C39 -72(4) . . . . ?
P1 Co1 N2 C39 169(4) . . . . ?
P2 Co1 N2 C39 48(4) . . . . ?
N2 Co1 N3 C40 144.8(7) . . . . ?
P1 Co1 N3 C40 -96.9(7) . . . . ?
P2 Co1 N3 C40 27.0(7) . . . . ?
C14 P1 C1 C2 146.5(2) . . . . ?
C7 P1 C1 C2 -98.5(2) . . . . ?
Co1 P1 C1 C2 19.4(2) . . . . ?
C14 P1 C1 C6 -31.7(3) . . . . ?
C7 P1 C1 C6 83.3(3) . . . . ?
Co1 P1 C1 C6 -158.8(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
P1 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
P1 C1 C6 C5 179.9(2) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C14 P1 C7 C8 99.4(2) . . . . ?
C1 P1 C7 C8 -12.5(3) . . . . ?
Co1 P1 C7 C8 -138.0(2) . . . . ?
C14 P1 C7 C13 -89.5(2) . . . . ?
C1 P1 C7 C13 158.6(2) . . . . ?
Co1 P1 C7 C13 33.1(2) . . . . ?
C13 C7 C8 C9 -1.4(4) . . . . ?
P1 C7 C8 C9 169.6(2) . . . . ?
C7 C8 C9 C11 0.8(4) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
C8 C9 C11 C12 0.4(4) . . . . ?
C10 C9 C11 C12 178.9(3) . . . . ?
C9 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C7 0.4(4) . . . . ?
C11 C12 C13 N1 -177.8(3) . . . . ?
C8 C7 C13 C12 0.8(4) . . . . ?
P1 C7 C13 C12 -170.8(2) . . . . ?
C8 C7 C13 N1 178.9(2) . . . . ?
P1 C7 C13 N1 7.4(3) . . . . ?
C20 N1 C13 C12 -99.5(3) . . . . ?
C20 N1 C13 C7 82.4(3) . . . . ?
C1 P1 C14 C15 94.9(3) . . . . ?
C7 P1 C14 C15 -18.3(3) . . . . ?
Co1 P1 C14 C15 -135.8(3) . . . . ?
C1 P1 C14 C19 -86.0(2) . . . . ?
C7 P1 C14 C19 160.8(2) . . . . ?
Co1 P1 C14 C19 43.3(2) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
P1 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C14 0.0(5) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
P1 C14 C19 C18 -179.3(2) . . . . ?
C13 N1 C20 C21 26.8(3) . . . . ?
C13 N1 C20 C26 -153.9(2) . . . . ?
C26 C20 C21 C22 1.6(4) . . . . ?
N1 C20 C21 C22 -179.1(2) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C21 C22 C23 C25 0.0(5) . . . . ?
C21 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C25 C26 1.0(4) . . . . ?
C24 C23 C25 C26 -177.5(3) . . . . ?
C21 C20 C26 C25 -0.6(4) . . . . ?
N1 C20 C26 C25 -179.9(2) . . . . ?
C21 C20 C26 P2 -174.6(2) . . . . ?
N1 C20 C26 P2 6.1(3) . . . . ?
C23 C25 C26 C20 -0.7(4) . . . . ?
C23 C25 C26 P2 172.7(2) . . . . ?
C27 P2 C26 C20 168.02(19) . . . . ?
C33 P2 C26 C20 -80.3(2) . . . . ?
Co1 P2 C26 C20 32.4(2) . . . . ?
C27 P2 C26 C25 -5.6(3) . . . . ?
C33 P2 C26 C25 106.1(2) . . . . ?
Co1 P2 C26 C25 -141.2(2) . . . . ?
C26 P2 C27 C32 -108.3(2) . . . . ?
C33 P2 C27 C32 138.7(2) . . . . ?
Co1 P2 C27 C32 19.6(3) . . . . ?
C26 P2 C27 C28 73.8(2) . . . . ?
C33 P2 C27 C28 -39.2(3) . . . . ?
Co1 P2 C27 C28 -158.3(2) . . . . ?
C32 C27 C28 C29 0.8(4) . . . . ?
P2 C27 C28 C29 178.7(2) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C28 C27 C32 C31 -0.7(4) . . . . ?
P2 C27 C32 C31 -178.6(2) . . . . ?
C30 C31 C32 C27 0.0(5) . . . . ?
C26 P2 C33 C34 -5.4(3) . . . . ?
C27 P2 C33 C34 108.2(3) . . . . ?
Co1 P2 C33 C34 -121.0(2) . . . . ?
C26 P2 C33 C38 170.6(2) . . . . ?
C27 P2 C33 C38 -75.8(2) . . . . ?
Co1 P2 C33 C38 55.0(2) . . . . ?
C38 C33 C34 C35 1.9(4) . . . . ?
P2 C33 C34 C35 177.9(2) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C36 C37 C38 C33 0.1(5) . . . . ?
C34 C33 C38 C37 -1.3(4) . . . . ?
P2 C33 C38 C37 -177.6(2) . . . . ?
Co1 N2 C39 S1 145(20) . . . . ?
Co1 N3 C40 S2 91(25) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.052
