# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Co-Br_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1455160'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Br Co P4, Cl O4'
_chemical_formula_sum            'C42 H42 Br Cl Co O4 P4'
_chemical_formula_weight         908.92

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0455(8)
_cell_length_b                   12.1848(8)
_cell_length_c                   16.0981(9)
_cell_angle_alpha                71.615(2)
_cell_angle_beta                 89.089(3)
_cell_angle_gamma                63.295(2)
_cell_volume                     1980.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             930.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82427
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7038
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.8655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7038
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.49054(2) 0.71385(2) 0.12844(2) 0.01835(8) Uani 1 1 d . . . . .
Co1 Co 0.62006(3) 0.59903(3) 0.26924(2) 0.00911(9) Uani 1 1 d . . . . .
Cl1 Cl 0.17427(5) 0.12613(5) 0.51685(4) 0.01612(13) Uani 1 1 d . . . . .
P3 P 0.66480(5) 0.39369(5) 0.27526(4) 0.00989(12) Uani 1 1 d . . . . .
P1 P 0.51153(5) 0.77247(5) 0.31175(4) 0.01118(13) Uani 1 1 d . . . . .
P4 P 0.79994(5) 0.60805(5) 0.23379(4) 0.01154(13) Uani 1 1 d . . . . .
P2 P 0.70954(5) 0.50302(6) 0.40523(4) 0.01193(13) Uani 1 1 d . . . . .
O2 O 0.28595(19) 0.0640(2) 0.48119(14) 0.0392(5) Uani 1 1 d . . . . .
O1 O 0.16366(19) 0.2438(2) 0.52505(16) 0.0433(6) Uani 1 1 d . . . . .
O3 O 0.18181(19) 0.0371(2) 0.60235(13) 0.0420(6) Uani 1 1 d . . . . .
O4 O 0.0651(2) 0.1577(2) 0.46160(15) 0.0453(6) Uani 1 1 d . . . . .
C22 C 0.5427(2) 0.2482(2) 0.36283(15) 0.0162(5) Uani 1 1 d . . . . .
H22 H 0.6203 0.1897 0.4010 0.019 Uiso 1 1 calc R U . . .
C26 C 0.3491(2) 0.8041(2) 0.31982(14) 0.0135(4) Uani 1 1 d . . . . .
C31 C 0.4991(2) 0.9313(2) 0.24955(15) 0.0144(5) Uani 1 1 d . . . . .
C19 C 0.5306(2) 0.3603(2) 0.29610(14) 0.0127(4) Uani 1 1 d . . . . .
C14 C 0.7189(2) 0.3292(2) 0.18616(14) 0.0127(4) Uani 1 1 d . . . . .
C23 C 0.4413(2) 0.2215(3) 0.37380(16) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.4502 0.1448 0.4194 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2657(2) 0.9092(2) 0.34446(15) 0.0176(5) Uani 1 1 d . . . . .
H27 H 0.2940 0.9636 0.3582 0.021 Uiso 1 1 calc R U . . .
C24 C 0.3281(2) 0.3058(3) 0.31891(17) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.2587 0.2881 0.3273 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4051(2) 1.0165(2) 0.17707(16) 0.0189(5) Uani 1 1 d . . . . .
H36 H 0.3424 0.9951 0.1637 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3063(2) 0.7236(2) 0.30201(16) 0.0191(5) Uani 1 1 d . . . . .
H25 H 0.3626 0.6504 0.2869 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7429(2) 0.3320(2) 0.44890(14) 0.0158(5) Uani 1 1 d . . . . .
H39A H 0.8114 0.2822 0.4999 0.019 Uiso 1 1 calc R U . . .
H39B H 0.6672 0.3253 0.4686 0.019 Uiso 1 1 calc R U . . .
C32 C 0.5901(2) 0.9645(2) 0.26847(16) 0.0203(5) Uani 1 1 d . . . . .
H32 H 0.6548 0.9070 0.3176 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8179(2) 0.2044(2) 0.20209(16) 0.0192(5) Uani 1 1 d . . . . .
H15 H 0.8649 0.1535 0.2597 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4162(2) 0.4439(2) 0.23996(16) 0.0183(5) Uani 1 1 d . . . . .
H21 H 0.4070 0.5200 0.1937 0.022 Uiso 1 1 calc R U . . .
C37 C 0.5743(2) 0.7360(2) 0.42628(15) 0.0163(5) Uani 1 1 d . . . . .
H37A H 0.6457 0.7554 0.4268 0.020 Uiso 1 1 calc R U . . .
H37B H 0.5083 0.7902 0.4545 0.020 Uiso 1 1 calc R U . . .
C38 C 0.6180(2) 0.5903(2) 0.47658(15) 0.0168(5) Uani 1 1 d . . . . .
H38A H 0.5448 0.5741 0.4886 0.020 Uiso 1 1 calc R U . . .
H38B H 0.6704 0.5611 0.5337 0.020 Uiso 1 1 calc R U . . .
C7 C 0.9056(2) 0.4773(2) 0.19498(15) 0.0134(4) Uani 1 1 d . . . . .
C8 C 1.0112(2) 0.3657(2) 0.24759(17) 0.0188(5) Uani 1 1 d . . . . .
H8 H 1.0316 0.3545 0.3075 0.023 Uiso 1 1 calc R U . . .
C40 C 0.7824(2) 0.2782(2) 0.37320(14) 0.0139(5) Uani 1 1 d . . . . .
H40A H 0.7864 0.1909 0.3891 0.017 Uiso 1 1 calc R U . . .
H40B H 0.8663 0.2693 0.3613 0.017 Uiso 1 1 calc R U . . .
C4 C 0.8104(2) 0.7452(2) 0.15171(16) 0.0185(5) Uani 1 1 d . . . . .
C33 C 0.5868(3) 1.0806(3) 0.21609(18) 0.0265(6) Uani 1 1 d . . . . .
H33 H 0.6486 1.1031 0.2297 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6831(2) 0.3524(3) 0.03350(17) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.6377 0.4034 -0.0245 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0994(2) 0.8561(3) 0.32834(16) 0.0233(6) Uani 1 1 d . . . . .
H29 H 0.0138 0.8755 0.3295 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1426(2) 0.9342(2) 0.34891(16) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.0868 1.0053 0.3662 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3160(2) 0.4163(3) 0.25150(18) 0.0251(6) Uani 1 1 d . . . . .
H20 H 0.2385 0.4735 0.2129 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8774(2) 0.4913(2) 0.10712(15) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.8053 0.5668 0.0707 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4933(3) 1.1644(3) 0.14371(18) 0.0278(6) Uani 1 1 d . . . . .
H34 H 0.4917 1.2438 0.1075 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6522(2) 0.4033(3) 0.10090(16) 0.0206(5) Uani 1 1 d . . . . .
H13 H 0.5853 0.4892 0.0892 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0583(2) 0.2865(2) 0.12588(18) 0.0246(6) Uani 1 1 d . . . . .
H10 H 1.1107 0.2215 0.1023 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0870(2) 0.2707(2) 0.21293(19) 0.0254(6) Uani 1 1 d . . . . .
H9 H 1.1587 0.1945 0.2492 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4028(2) 1.1326(2) 0.12428(18) 0.0256(6) Uani 1 1 d . . . . .
H35 H 0.3388 1.1902 0.0748 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9530(2) 0.3971(2) 0.07270(17) 0.0214(5) Uani 1 1 d . . . . .
H11 H 0.9332 0.4078 0.0128 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7799(2) 0.2275(3) 0.05035(18) 0.0275(6) Uani 1 1 d . . . . .
H17 H 0.7995 0.1919 0.0042 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8480(2) 0.1546(3) 0.13345(19) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.9159 0.0696 0.1442 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1823(2) 0.7497(3) 0.30617(16) 0.0243(6) Uani 1 1 d . . . . .
H30 H 0.1539 0.6944 0.2938 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7047(3) 0.8556(2) 0.09946(16) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.6233 0.8650 0.1089 0.029 Uiso 1 1 calc R U . . .
C42 C 0.8852(2) 0.5875(2) 0.33600(15) 0.0170(5) Uani 1 1 d . . . . .
H42A H 0.9761 0.5519 0.3317 0.020 Uiso 1 1 calc R U . . .
H42B H 0.8556 0.6740 0.3427 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7182(3) 0.9526(3) 0.03300(18) 0.0382(8) Uani 1 1 d . . . . .
H2 H 0.6457 1.0287 -0.0025 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9287(3) 0.7344(3) 0.1380(2) 0.0349(7) Uani 1 1 d . . . . .
H5 H 1.0015 0.6602 0.1746 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8653(2) 0.4952(2) 0.41749(15) 0.0173(5) Uani 1 1 d . . . . .
H41A H 0.8746 0.5180 0.4699 0.021 Uiso 1 1 calc R U . . .
H41B H 0.9313 0.4043 0.4281 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9408(4) 0.8310(3) 0.0716(3) 0.0512(10) Uani 1 1 d . . . . .
H6 H 1.0219 0.8230 0.0625 0.061 Uiso 1 1 calc R U . . .
C1 C 0.8351(4) 0.9392(3) 0.0185(2) 0.0501(10) Uani 1 1 d . . . . .
H1 H 0.8436 1.0045 -0.0282 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.3831(4) . ?
Co1 P2 2.1562(6) . ?
Co1 P1 2.2459(6) . ?
Co1 P4 2.2733(6) . ?
Co1 P3 2.2797(6) . ?
Cl1 O4 1.4265(19) . ?
Cl1 O1 1.430(2) . ?
Cl1 O2 1.431(2) . ?
Cl1 O3 1.4329(19) . ?
P3 C14 1.822(2) . ?
P3 C40 1.831(2) . ?
P3 C19 1.837(2) . ?
P1 C31 1.815(2) . ?
P1 C26 1.827(2) . ?
P1 C37 1.842(2) . ?
P4 C7 1.824(2) . ?
P4 C4 1.829(2) . ?
P4 C42 1.841(2) . ?
P2 C39 1.825(2) . ?
P2 C38 1.829(2) . ?
P2 C41 1.846(2) . ?
C22 C19 1.394(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C26 C25 1.395(3) . ?
C26 C27 1.399(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.394(3) . ?
C19 C21 1.397(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.395(3) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C24 C20 1.385(4) . ?
C24 H24 0.9500 . ?
C36 C35 1.390(3) . ?
C36 H36 0.9500 . ?
C25 C30 1.387(3) . ?
C25 H25 0.9500 . ?
C39 C40 1.532(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C21 C20 1.387(3) . ?
C21 H21 0.9500 . ?
C37 C38 1.533(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C7 C8 1.392(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C4 C3 1.385(4) . ?
C4 C5 1.392(4) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C18 C13 1.380(3) . ?
C18 C17 1.380(4) . ?
C18 H18 0.9500 . ?
C29 C30 1.386(4) . ?
C29 C28 1.390(4) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C12 C11 1.378(3) . ?
C12 H12 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C10 C9 1.380(4) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C17 C16 1.372(4) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C3 C2 1.392(4) . ?
C3 H3 0.9500 . ?
C42 C41 1.532(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C2 C1 1.368(5) . ?
C2 H2 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C6 C1 1.380(5) . ?
C6 H6 0.9500 . ?
C1 H1 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
P2 Co1 P1 84.07(2) . . ?
P2 Co1 P4 87.38(2) . . ?
P1 Co1 P4 104.97(2) . . ?
P2 Co1 P3 84.37(2) . . ?
P1 Co1 P3 149.60(2) . . ?
P4 Co1 P3 102.48(2) . . ?
P2 Co1 Br1 170.87(2) . . ?
P1 Co1 Br1 90.397(18) . . ?
P4 Co1 Br1 101.093(19) . . ?
P3 Co1 Br1 96.960(18) . . ?
O4 Cl1 O1 108.71(12) . . ?
O4 Cl1 O2 111.09(15) . . ?
O1 Cl1 O2 110.31(13) . . ?
O4 Cl1 O3 108.92(14) . . ?
O1 Cl1 O3 109.68(15) . . ?
O2 Cl1 O3 108.11(12) . . ?
C14 P3 C40 105.91(10) . . ?
C14 P3 C19 100.71(10) . . ?
C40 P3 C19 103.90(10) . . ?
C14 P3 Co1 124.49(7) . . ?
C40 P3 Co1 107.18(7) . . ?
C19 P3 Co1 112.76(7) . . ?
C31 P1 C26 104.50(10) . . ?
C31 P1 C37 105.30(11) . . ?
C26 P1 C37 102.67(10) . . ?
C31 P1 Co1 120.87(7) . . ?
C26 P1 Co1 111.79(8) . . ?
C37 P1 Co1 110.02(8) . . ?
C7 P4 C4 98.69(10) . . ?
C7 P4 C42 106.53(11) . . ?
C4 P4 C42 102.91(11) . . ?
C7 P4 Co1 113.93(7) . . ?
C4 P4 Co1 126.11(8) . . ?
C42 P4 Co1 106.90(8) . . ?
C39 P2 C38 110.19(11) . . ?
C39 P2 C41 103.93(11) . . ?
C38 P2 C41 106.13(11) . . ?
C39 P2 Co1 112.68(7) . . ?
C38 P2 Co1 111.86(8) . . ?
C41 P2 Co1 111.57(8) . . ?
C19 C22 C23 120.3(2) . . ?
C19 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C25 C26 C27 118.9(2) . . ?
C25 C26 P1 120.61(17) . . ?
C27 C26 P1 120.48(18) . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 P1 120.39(18) . . ?
C36 C31 P1 120.19(17) . . ?
C22 C19 C21 118.9(2) . . ?
C22 C19 P3 121.51(17) . . ?
C21 C19 P3 119.45(17) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 P3 121.85(18) . . ?
C13 C14 P3 118.65(17) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C23 C24 C20 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C20 C24 H24 120.2 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C30 C25 C26 120.5(2) . . ?
C30 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C40 C39 P2 106.42(15) . . ?
C40 C39 H39A 110.4 . . ?
P2 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
P2 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C20 C21 C19 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
C38 C37 P1 107.53(15) . . ?
C38 C37 H37A 110.2 . . ?
P1 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
P1 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 P2 106.23(15) . . ?
C37 C38 H38A 110.5 . . ?
P2 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
P2 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 P4 123.86(18) . . ?
C12 C7 P4 117.35(17) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C39 C40 P3 107.51(15) . . ?
C39 C40 H40A 110.2 . . ?
P3 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
P3 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 P4 121.94(19) . . ?
C5 C4 P4 118.7(2) . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C13 C18 C17 120.0(2) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C20 C21 120.4(2) . . ?
C24 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C18 C13 C14 120.2(2) . . ?
C18 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C25 C30 C29 120.2(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C41 C42 P4 111.39(15) . . ?
C41 C42 H42A 109.4 . . ?
P4 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
P4 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C42 C41 P2 112.75(15) . . ?
C42 C41 H41A 109.0 . . ?
P2 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
P2 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.146

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_Co-Cl_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1455159'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Cl Co P4, Cl O4'
_chemical_formula_sum            'C42 H42 Cl2 Co O4 P4'
_chemical_formula_weight         864.47

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'

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

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

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

_cell_length_a                   12.0627(17)
_cell_length_b                   12.1504(17)
_cell_length_c                   16.106(2)
_cell_angle_alpha                70.858(5)
_cell_angle_beta                 88.701(6)
_cell_angle_gamma                63.249(5)
_cell_volume                     1969.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.65

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             894.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87655
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10207
_reflns_number_gt                8324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+1.4736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10207
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61849(2) 0.60358(2) 0.26769(2) 0.01024(6) Uani 1 1 d . . . . .
Cl2 Cl 0.17435(4) 0.12682(4) 0.51687(3) 0.01778(9) Uani 1 1 d . . . . .
Cl1 Cl 0.49022(4) 0.71353(4) 0.13695(3) 0.01802(9) Uani 1 1 d . . . . .
P2 P 0.66427(4) 0.39833(4) 0.27301(3) 0.01118(9) Uani 1 1 d . . . . .
P1 P 0.51091(4) 0.77583(4) 0.31193(3) 0.01251(9) Uani 1 1 d . . . . .
P4 P 0.71098(4) 0.50439(4) 0.40340(3) 0.01346(9) Uani 1 1 d . . . . .
P3 P 0.79767(4) 0.61446(4) 0.22980(3) 0.01261(9) Uani 1 1 d . . . . .
O1 O 0.28717(15) 0.06486(16) 0.48231(11) 0.0425(4) Uani 1 1 d . . . . .
O4 O 0.16270(16) 0.24440(16) 0.52596(13) 0.0477(5) Uani 1 1 d . . . . .
O2 O 0.06653(16) 0.15934(16) 0.46028(13) 0.0520(5) Uani 1 1 d . . . . .
O3 O 0.18050(16) 0.03628(16) 0.60246(11) 0.0471(5) Uani 1 1 d . . . . .
C19 C 0.71531(15) 0.33985(17) 0.18126(11) 0.0149(3) Uani 1 1 d . . . . .
C25 C 0.53083(15) 0.36434(16) 0.29471(11) 0.0133(3) Uani 1 1 d . . . . .
C39 C 0.62005(17) 0.58848(18) 0.47661(11) 0.0192(4) Uani 1 1 d . . . . .
H39A H 0.5478 0.5708 0.4891 0.023 Uiso 1 1 calc R U . . .
H39B H 0.6732 0.5578 0.5336 0.023 Uiso 1 1 calc R U . . .
C12 C 0.80139(17) 0.75565(17) 0.14569(12) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.90545(15) 0.48401(16) 0.19161(11) 0.0145(3) Uani 1 1 d . . . . .
C30 C 0.54287(16) 0.25028(17) 0.36174(11) 0.0171(3) Uani 1 1 d . . . . .
H30 H 0.6207 0.1905 0.3997 0.021 Uiso 1 1 calc R U . . .
C42 C 0.88276(16) 0.59506(18) 0.33129(11) 0.0177(3) Uani 1 1 d . . . . .
H42A H 0.9732 0.5611 0.3263 0.021 Uiso 1 1 calc R U . . .
H42B H 0.8516 0.6821 0.3375 0.021 Uiso 1 1 calc R U . . .
C41 C 0.86540(16) 0.49987(18) 0.41390(11) 0.0187(4) Uani 1 1 d . . . . .
H41A H 0.8745 0.5226 0.4661 0.022 Uiso 1 1 calc R U . . .
H41B H 0.9324 0.4091 0.4245 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49852(16) 0.93598(16) 0.24984(11) 0.0159(3) Uani 1 1 d . . . . .
C26 C 0.41583(16) 0.45000(18) 0.23885(12) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.4064 0.5274 0.1924 0.021 Uiso 1 1 calc R U . . .
C4 C 0.59008(18) 0.96851(19) 0.26857(13) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.6548 0.9099 0.3178 0.027 Uiso 1 1 calc R U . . .
C40 C 0.57470(17) 0.73572(17) 0.42698(11) 0.0182(4) Uani 1 1 d . . . . .
H40A H 0.6454 0.7562 0.4273 0.022 Uiso 1 1 calc R U . . .
H40B H 0.5089 0.7883 0.4561 0.022 Uiso 1 1 calc R U . . .
C20 C 0.64934(17) 0.42196(19) 0.09612(12) 0.0212(4) Uani 1 1 d . . . . .
H20 H 0.5847 0.5088 0.0864 0.025 Uiso 1 1 calc R U . . .
C32 C 0.34847(15) 0.80715(16) 0.31978(11) 0.0149(3) Uani 1 1 d . . . . .
C38 C 0.78390(15) 0.27972(16) 0.37016(11) 0.0155(3) Uani 1 1 d . . . . .
H38A H 0.7879 0.1919 0.3861 0.019 Uiso 1 1 calc R U . . .
H38B H 0.8674 0.2713 0.3570 0.019 Uiso 1 1 calc R U . . .
C2 C 0.40384(17) 1.02294(17) 0.17734(12) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.3408 1.0021 0.1643 0.025 Uiso 1 1 calc R U . . .
C29 C 0.44181(18) 0.22363(19) 0.37331(12) 0.0219(4) Uani 1 1 d . . . . .
H29 H 0.4510 0.1457 0.4189 0.026 Uiso 1 1 calc R U . . .
C14 C 0.87763(17) 0.49667(18) 0.10409(12) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.8056 0.5723 0.0668 0.022 Uiso 1 1 calc R U . . .
C33 C 0.26535(17) 0.91216(17) 0.34485(12) 0.0189(4) Uani 1 1 d . . . . .
H33 H 0.2937 0.9658 0.3594 0.023 Uiso 1 1 calc R U . . .
C37 C 0.74712(17) 0.33103(17) 0.44700(11) 0.0175(3) Uani 1 1 d . . . . .
H37A H 0.8172 0.2804 0.4970 0.021 Uiso 1 1 calc R U . . .
H37B H 0.6729 0.3223 0.4685 0.021 Uiso 1 1 calc R U . . .
C23 C 0.81151(17) 0.21359(18) 0.19454(13) 0.0208(4) Uani 1 1 d . . . . .
H23 H 0.8583 0.1575 0.2520 0.025 Uiso 1 1 calc R U . . .
C8 C 0.69158(18) 0.86356(18) 0.09459(12) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.6128 0.8668 0.1059 0.026 Uiso 1 1 calc R U . . .
C18 C 1.01110(16) 0.37189(18) 0.24550(13) 0.0206(4) Uani 1 1 d . . . . .
H18 H 1.0312 0.3614 0.3052 0.025 Uiso 1 1 calc R U . . .
C31 C 0.30648(17) 0.72730(19) 0.30169(12) 0.0218(4) Uani 1 1 d . . . . .
H31 H 0.3631 0.6540 0.2868 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5866(2) 1.0859(2) 0.21551(14) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.6486 1.1080 0.2287 0.035 Uiso 1 1 calc R U . . .
C35 C 0.09845(17) 0.8601(2) 0.32747(12) 0.0262(4) Uani 1 1 d . . . . .
H35 H 0.0129 0.8795 0.3284 0.031 Uiso 1 1 calc R U . . .
C34 C 0.14089(18) 0.93758(19) 0.34834(12) 0.0245(4) Uani 1 1 d . . . . .
H34 H 0.0846 1.0089 0.3653 0.029 Uiso 1 1 calc R U . . .
C28 C 0.32817(18) 0.3099(2) 0.31881(13) 0.0261(4) Uani 1 1 d . . . . .
H28 H 0.2588 0.2923 0.3277 0.031 Uiso 1 1 calc R U . . .
C36 C 0.18172(18) 0.7536(2) 0.30519(13) 0.0270(4) Uani 1 1 d . . . . .
H36 H 0.1536 0.6987 0.2923 0.032 Uiso 1 1 calc R U . . .
C27 C 0.31550(17) 0.4225(2) 0.25096(13) 0.0251(4) Uani 1 1 d . . . . .
H27 H 0.2378 0.4810 0.2127 0.030 Uiso 1 1 calc R U . . .
C15 C 0.95414(18) 0.39987(19) 0.07125(13) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.9345 0.4094 0.0117 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4021(2) 1.14004(19) 0.12430(14) 0.0286(4) Uani 1 1 d . . . . .
H1 H 0.3380 1.1989 0.0747 0.034 Uiso 1 1 calc R U . . .
C16 C 1.05895(18) 0.2895(2) 0.12517(15) 0.0279(4) Uani 1 1 d . . . . .
H16 H 1.1115 0.2234 0.1026 0.033 Uiso 1 1 calc R U . . .
C17 C 1.08726(18) 0.27528(19) 0.21181(15) 0.0277(4) Uani 1 1 d . . . . .
H17 H 1.1592 0.1991 0.2487 0.033 Uiso 1 1 calc R U . . .
C21 C 0.67798(19) 0.3771(2) 0.02564(13) 0.0291(5) Uani 1 1 d . . . . .
H21 H 0.6331 0.4334 -0.0323 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9160(2) 0.7533(2) 0.12813(15) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.9918 0.6805 0.1629 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7714(2) 0.2511(2) 0.03937(15) 0.0319(5) Uani 1 1 d . . . . .
H22 H 0.7894 0.2200 -0.0088 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4931(2) 1.1714(2) 0.14334(15) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.4914 1.2516 0.1069 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8387(2) 0.1701(2) 0.12288(15) 0.0303(5) Uani 1 1 d . . . . .
H24 H 0.9041 0.0839 0.1317 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6964(2) 0.96655(19) 0.02716(13) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.6208 1.0406 -0.0069 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8096(2) 0.9622(2) 0.00930(15) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.8124 1.0319 -0.0381 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9200(2) 0.8562(2) 0.06042(17) 0.0408(6) Uani 1 1 d . . . . .
H10 H 0.9983 0.8542 0.0490 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P4 2.1558(5) . ?
Co1 Cl1 2.2482(5) . ?
Co1 P1 2.2501(5) . ?
Co1 P2 2.2702(6) . ?
Co1 P3 2.2816(6) . ?
Cl2 O2 1.4259(15) . ?
Cl2 O4 1.4274(16) . ?
Cl2 O1 1.4306(15) . ?
Cl2 O3 1.4327(16) . ?
P2 C19 1.8224(17) . ?
P2 C38 1.8327(17) . ?
P2 C25 1.8336(17) . ?
P1 C3 1.8105(18) . ?
P1 C32 1.8301(18) . ?
P1 C40 1.8433(17) . ?
P4 C37 1.8269(18) . ?
P4 C39 1.8328(17) . ?
P4 C41 1.8487(18) . ?
P3 C12 1.8228(18) . ?
P3 C13 1.8245(17) . ?
P3 C42 1.8403(18) . ?
C19 C23 1.393(2) . ?
C19 C20 1.395(2) . ?
C25 C30 1.397(2) . ?
C25 C26 1.400(2) . ?
C39 C40 1.530(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C12 C8 1.389(3) . ?
C12 C9 1.394(3) . ?
C13 C14 1.399(2) . ?
C13 C18 1.395(2) . ?
C30 C29 1.390(3) . ?
C30 H30 0.9500 . ?
C42 C41 1.532(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C3 C2 1.396(3) . ?
C3 C4 1.398(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C32 C31 1.385(3) . ?
C32 C33 1.402(2) . ?
C38 C37 1.533(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C2 C1 1.390(3) . ?
C2 H2 0.9500 . ?
C29 C28 1.381(3) . ?
C29 H29 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C8 C7 1.386(3) . ?
C8 H8 0.9500 . ?
C18 C17 1.393(3) . ?
C18 H18 0.9500 . ?
C31 C36 1.395(3) . ?
C31 H31 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C35 C34 1.382(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C28 C27 1.388(3) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C27 H27 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C1 C6 1.383(3) . ?
C1 H1 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C22 C24 1.378(3) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C7 C11 1.370(3) . ?
C7 H7 0.9500 . ?
C11 C10 1.386(4) . ?
C11 H11 0.9500 . ?
C10 H10 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
P4 Co1 Cl1 169.710(19) . . ?
P4 Co1 P1 83.907(19) . . ?
Cl1 Co1 P1 90.343(19) . . ?
P4 Co1 P2 84.545(18) . . ?
Cl1 Co1 P2 96.387(18) . . ?
P1 Co1 P2 149.811(19) . . ?
P4 Co1 P3 87.21(2) . . ?
Cl1 Co1 P3 102.56(2) . . ?
P1 Co1 P3 105.120(19) . . ?
P2 Co1 P3 102.062(18) . . ?
O2 Cl2 O4 108.83(10) . . ?
O2 Cl2 O1 111.16(12) . . ?
O4 Cl2 O1 110.53(11) . . ?
O2 Cl2 O3 109.00(12) . . ?
O4 Cl2 O3 109.24(12) . . ?
O1 Cl2 O3 108.05(10) . . ?
C19 P2 C38 106.58(8) . . ?
C19 P2 C25 100.98(7) . . ?
C38 P2 C25 104.26(8) . . ?
C19 P2 Co1 123.58(6) . . ?
C38 P2 Co1 107.47(6) . . ?
C25 P2 Co1 112.29(5) . . ?
C3 P1 C32 104.60(8) . . ?
C3 P1 C40 105.49(8) . . ?
C32 P1 C40 103.13(8) . . ?
C3 P1 Co1 120.57(6) . . ?
C32 P1 Co1 111.38(6) . . ?
C40 P1 Co1 110.13(6) . . ?
C37 P4 C39 110.03(8) . . ?
C37 P4 C41 104.20(8) . . ?
C39 P4 C41 106.03(9) . . ?
C37 P4 Co1 112.66(6) . . ?
C39 P4 Co1 111.88(6) . . ?
C41 P4 Co1 111.58(6) . . ?
C12 P3 C13 99.31(8) . . ?
C12 P3 C42 103.63(8) . . ?
C13 P3 C42 106.18(8) . . ?
C12 P3 Co1 124.46(6) . . ?
C13 P3 Co1 114.91(6) . . ?
C42 P3 Co1 106.68(6) . . ?
C23 C19 C20 119.50(16) . . ?
C23 C19 P2 122.13(14) . . ?
C20 C19 P2 118.22(13) . . ?
C30 C25 C26 118.77(16) . . ?
C30 C25 P2 121.80(13) . . ?
C26 C25 P2 119.28(13) . . ?
C40 C39 P4 106.15(12) . . ?
C40 C39 H39A 110.5 . . ?
P4 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
P4 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C8 C12 C9 118.84(17) . . ?
C8 C12 P3 120.97(14) . . ?
C9 C12 P3 120.08(14) . . ?
C14 C13 C18 118.82(16) . . ?
C14 C13 P3 117.57(13) . . ?
C18 C13 P3 123.58(13) . . ?
C29 C30 C25 120.44(17) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C41 C42 P3 111.22(12) . . ?
C41 C42 H42A 109.4 . . ?
P3 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
P3 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C42 C41 P4 112.82(12) . . ?
C42 C41 H41A 109.0 . . ?
P4 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
P4 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C2 C3 C4 119.39(17) . . ?
C2 C3 P1 119.94(14) . . ?
C4 C3 P1 120.39(14) . . ?
C27 C26 C25 120.34(17) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C5 C4 C3 120.09(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C39 C40 P1 107.68(12) . . ?
C39 C40 H40A 110.2 . . ?
P1 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
P1 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C21 C20 C19 120.14(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C31 C32 C33 119.28(16) . . ?
C31 C32 P1 120.61(13) . . ?
C33 C32 P1 120.11(14) . . ?
C37 C38 P2 107.62(11) . . ?
C37 C38 H38A 110.2 . . ?
P2 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
P2 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C1 C2 C3 119.85(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C28 C29 C30 120.31(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C15 C14 C13 120.62(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C34 C33 C32 119.77(18) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C38 C37 P4 106.62(11) . . ?
C38 C37 H37A 110.4 . . ?
P4 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
P4 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C19 C23 C24 119.50(18) . . ?
C19 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C7 C8 C12 120.36(19) . . ?
C7 C8 H8 119.8 . . ?
C12 C8 H8 119.8 . . ?
C17 C18 C13 120.06(18) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C32 C31 C36 120.52(17) . . ?
C32 C31 H31 119.7 . . ?
C36 C31 H31 119.7 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C34 C35 C36 119.54(18) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C34 C33 120.69(17) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C29 C28 C27 119.86(18) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C35 C36 C31 120.15(19) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C28 C27 C26 120.26(18) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C16 C15 C14 120.02(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C6 C1 C2 120.4(2) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C15 C16 C17 120.02(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.45(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C22 C21 C20 120.20(19) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C10 C9 C12 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C12 C9 H9 119.8 . . ?
C21 C22 C24 120.11(18) . . ?
C21 C22 H22 119.9 . . ?
C24 C22 H22 119.9 . . ?
C1 C6 C5 119.98(19) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C22 C24 C23 120.51(18) . . ?
C22 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C11 C7 C8 120.4(2) . . ?
C11 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C11 C10 120.0(2) . . ?
C7 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.070

_shelxl_version_number           2014/6



