# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_akhicf11
_database_code_depnum_ccdc_archive 'CCDC 1587057'
loop_
_audit_author_name
_audit_author_address
'Dr Akhtar Hussain and Prof Ray Butcher'
"Handique Girls' College, Guwahati, Panbazar, Assam, India, 781001"
_audit_update_record             
;
2017-11-22 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H22 Co N5 O, 2(P F6)'
_chemical_formula_sum            'C33 H22 Co F12 N5 O P2'
_chemical_formula_weight         853.42

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.542(2)
_cell_length_b                   18.441(4)
_cell_length_c                   19.009(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.05(3)
_cell_angle_gamma                90
_cell_volume                     3695.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6834
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      28.734

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59350
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         30.966
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10800
_reflns_number_gt                4827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.1307P)²] 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         10800
_refine_ls_number_parameters     526
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2576
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.009
_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
Co Co 0.78718(4) 0.28065(2) 0.44632(2) 0.05004(11) Uani 1 1 d . . . . .
P1 P 0.65385(9) 0.50344(4) 0.86269(5) 0.0677(3) Uani 1 1 d D . . . .
F1A F 0.7581(6) 0.5612(3) 0.8468(9) 0.1468(13) Uani 0.088(2) 1 d D . P A 1
F2A F 0.5441(5) 0.4523(4) 0.8867(7) 0.1131(10) Uani 0.088(2) 1 d D . P A 1
F3A F 0.5493(5) 0.5082(12) 0.8046(3) 0.1270(12) Uani 0.088(2) 1 d D . P A 1
F4A F 0.7647(5) 0.4860(10) 0.9147(3) 0.1307(12) Uani 0.088(2) 1 d D . P A 1
F5A F 0.5454(5) 0.4931(14) 0.9176(3) 0.1789(16) Uani 0.088(2) 1 d D . P A 1
F6A F 0.7627(5) 0.5165(13) 0.8087(3) 0.1564(15) Uani 0.088(2) 1 d D . P A 1
F1 F 0.6802(4) 0.50794(18) 0.94432(11) 0.1468(13) Uani 0.912(2) 1 d D U P A 2
F2 F 0.6380(3) 0.49931(13) 0.77952(10) 0.1131(10) Uani 0.912(2) 1 d D U P A 2
F3 F 0.6813(3) 0.58598(10) 0.85715(17) 0.1270(12) Uani 0.912(2) 1 d D U P A 2
F4 F 0.6271(4) 0.42142(10) 0.86678(18) 0.1307(12) Uani 0.912(2) 1 d D U P A 2
F5 F 0.5121(2) 0.5233(2) 0.8684(2) 0.1789(16) Uani 0.912(2) 1 d D U P A 2
F6 F 0.7977(2) 0.4843(2) 0.8512(2) 0.1564(15) Uani 0.912(2) 1 d D U P A 2
P2 P 0.71395(10) 0.59561(5) 0.44940(6) 0.0901(4) Uani 1 1 d D . . . .
F7 F 0.7584(3) 0.6194(2) 0.37580(12) 0.231(3) Uani 0.742(2) 1 d D U P B 1
F8 F 0.6648(3) 0.57609(19) 0.52561(12) 0.198(2) Uani 0.742(2) 1 d D U P B 1
F9 F 0.6186(3) 0.54073(15) 0.41731(18) 0.217(2) Uani 0.742(2) 1 d D U P B 1
F10 F 0.8050(2) 0.65163(13) 0.48473(17) 0.1557(17) Uani 0.742(2) 1 d D U P B 1
F11 F 0.6053(2) 0.65488(13) 0.44667(19) 0.1593(17) Uani 0.742(2) 1 d D U P B 1
F12 F 0.8158(3) 0.53660(14) 0.4551(2) 0.191(2) Uani 0.742(2) 1 d D U P B 1
F7A F 0.7592(4) 0.6285(2) 0.52096(15) 0.231(3) Uani 0.258(2) 1 d D . P B 2
F8A F 0.6707(4) 0.5626(2) 0.37806(14) 0.198(2) Uani 0.258(2) 1 d D . P B 2
F9A F 0.6697(4) 0.67184(14) 0.4249(2) 0.217(2) Uani 0.258(2) 1 d D . P B 2
F10A F 0.7619(4) 0.51958(14) 0.4742(2) 0.1557(17) Uani 0.258(2) 1 d D . P B 2
F11A F 0.8487(3) 0.6106(2) 0.4177(2) 0.1593(17) Uani 0.258(2) 1 d D . P B 2
F12A F 0.5820(3) 0.5799(2) 0.4818(2) 0.191(2) Uani 0.258(2) 1 d D . P B 2
O1 O 0.8089(2) 0.22232(10) 0.36407(12) 0.0648(6) Uani 1 1 d . . . . .
N1 N 0.9179(2) 0.23280(12) 0.50031(14) 0.0546(7) Uani 1 1 d . . . . .
N2 N 0.7688(2) 0.33532(12) 0.53512(14) 0.0553(7) Uani 1 1 d . . . . .
N3 N 0.6539(2) 0.21504(11) 0.47521(13) 0.0519(6) Uani 1 1 d . . . . .
N4 N 0.6499(2) 0.32769(12) 0.39392(14) 0.0567(7) Uani 1 1 d . . . . .
N5 N 0.9115(2) 0.34176(12) 0.40325(13) 0.0527(6) Uani 1 1 d . . . . .
C1 C 0.9895(3) 0.17831(17) 0.48183(19) 0.0663(9) Uani 1 1 d . . . . .
H1A H 0.9800 0.1580 0.4373 0.080 Uiso 1 1 calc R U . . .
C2 C 1.0800(3) 0.15003(19) 0.5278(2) 0.0787(11) Uani 1 1 d . . . . .
H2A H 1.1283 0.1107 0.5130 0.094 Uiso 1 1 calc R U . . .
C3 C 1.1014(3) 0.1774(2) 0.5937(2) 0.0819(11) Uani 1 1 d . . . . .
H3A H 1.1645 0.1579 0.6223 0.098 Uiso 1 1 calc R U . . .
C4 C 1.0273(3) 0.23443(19) 0.61714(19) 0.0689(10) Uani 1 1 d . . . . .
C5 C 1.0363(4) 0.2685(2) 0.6865(2) 0.0910(13) Uani 1 1 d . . . . .
H5A H 1.0985 0.2534 0.7180 0.109 Uiso 1 1 calc R U . . .
C6 C 0.9569(4) 0.3204(2) 0.7046(2) 0.0880(13) Uani 1 1 d . . . . .
H6A H 0.9629 0.3415 0.7489 0.106 Uiso 1 1 calc R U . . .
C7 C 0.8604(4) 0.34465(17) 0.65592(18) 0.0705(10) Uani 1 1 d . . . . .
C8 C 0.7718(4) 0.39763(19) 0.6712(2) 0.0870(12) Uani 1 1 d . . . . .
H8A H 0.7692 0.4191 0.7154 0.104 Uiso 1 1 calc R U . . .
C9 C 0.6878(4) 0.41773(18) 0.6198(2) 0.0850(12) Uani 1 1 d . . . . .
H9A H 0.6291 0.4539 0.6299 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6860(3) 0.38567(17) 0.5511(2) 0.0700(10) Uani 1 1 d . . . . .
H10A H 0.6263 0.4005 0.5181 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8524(3) 0.31502(15) 0.58710(16) 0.0560(8) Uani 1 1 d . . . . .
C12 C 0.9363(3) 0.26043(15) 0.56791(16) 0.0539(8) Uani 1 1 d . . . . .
C13 C 0.6604(3) 0.15903(16) 0.51710(18) 0.0619(9) Uani 1 1 d . . . . .
H13A H 0.7350 0.1495 0.5415 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5562(3) 0.11358(17) 0.5253(2) 0.0721(10) Uani 1 1 d . . . . .
H14A H 0.5611 0.0744 0.5560 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4460(3) 0.12581(18) 0.4885(2) 0.0734(10) Uani 1 1 d . . . . .
H15A H 0.3776 0.0944 0.4937 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4362(3) 0.18527(17) 0.44323(18) 0.0615(9) Uani 1 1 d . . . . .
C17 C 0.3273(3) 0.20482(19) 0.4016(2) 0.0756(11) Uani 1 1 d . . . . .
H17A H 0.2562 0.1751 0.4036 0.091 Uiso 1 1 calc R U . . .
C18 C 0.3231(3) 0.26277(19) 0.3609(2) 0.0733(10) Uani 1 1 d . . . . .
H18A H 0.2495 0.2741 0.3363 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4317(3) 0.30731(18) 0.35520(18) 0.0625(9) Uani 1 1 d . . . . .
C20 C 0.4369(3) 0.36906(18) 0.3149(2) 0.0739(10) Uani 1 1 d . . . . .
H20A H 0.3675 0.3836 0.2881 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5472(4) 0.40882(19) 0.3150(2) 0.0805(11) Uani 1 1 d . . . . .
H21A H 0.5530 0.4507 0.2879 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6506(3) 0.38660(17) 0.3555(2) 0.0716(10) Uani 1 1 d . . . . .
H22A H 0.7234 0.4150 0.3553 0.086 Uiso 1 1 calc R U . . .
C23 C 0.5406(3) 0.28888(15) 0.39512(17) 0.0547(8) Uani 1 1 d . . . . .
C24 C 0.5434(3) 0.22815(15) 0.43889(16) 0.0529(8) Uani 1 1 d . . . . .
C25 C 0.9596(3) 0.40155(17) 0.42594(19) 0.0654(9) Uani 1 1 d . . . . .
H25A H 0.9398 0.4185 0.4707 0.079 Uiso 1 1 calc R U . . .
C26 C 1.0422(3) 0.44087(19) 0.3825(2) 0.0776(11) Uani 1 1 d . . . . .
H26A H 1.0775 0.4837 0.3993 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0724(3) 0.4180(2) 0.3156(2) 0.0821(11) Uani 1 1 d . . . . .
H27A H 1.1246 0.4465 0.2874 0.099 Uiso 1 1 calc R U . . .
C28 C 1.0258(3) 0.35302(19) 0.29000(18) 0.0687(10) Uani 1 1 d . . . . .
C29 C 1.0517(4) 0.3230(2) 0.2223(2) 0.0893(13) Uani 1 1 d . . . . .
H29A H 1.1058 0.3469 0.1914 0.107 Uiso 1 1 calc R U . . .
C30 C 0.9964(5) 0.2592(2) 0.2031(2) 0.1006(14) Uani 1 1 d . . . . .
H30A H 1.0132 0.2394 0.1591 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9141(5) 0.2231(2) 0.2496(2) 0.0885(13) Uani 1 1 d . . . . .
H31A H 0.8772 0.1795 0.2358 0.106 Uiso 1 1 calc R U . . .
C32 C 0.8865(3) 0.25137(17) 0.31633(17) 0.0621(9) Uani 1 1 d . . . . .
C33 C 0.9437(3) 0.31602(16) 0.33610(16) 0.0551(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 1.912(2) . ?
Co N5 1.913(2) . ?
Co N1 1.931(3) . ?
Co N3 1.934(2) . ?
Co N4 1.959(3) . ?
Co N2 1.976(3) . ?
P1 F4 1.541(2) . ?
P1 F5 1.543(2) . ?
P1 F3 1.553(2) . ?
P1 F6A 1.559(4) . ?
P1 F5A 1.560(4) . ?
P1 F1A 1.561(4) . ?
P1 F2A 1.561(4) . ?
P1 F3A 1.562(4) . ?
P1 F4A 1.563(4) . ?
P1 F6 1.572(2) . ?
P1 F1 1.578(2) . ?
P1 F2 1.591(2) . ?
F1A F6A 1.10(2) . ?
F2A F5A 0.95(2) . ?
P2 F12 1.532(2) . ?
P2 F7 1.540(2) . ?
P2 F12A 1.549(3) . ?
P2 F9 1.551(2) . ?
P2 F9A 1.553(3) . ?
P2 F8A 1.555(3) . ?
P2 F10 1.561(2) . ?
P2 F10A 1.563(3) . ?
P2 F7A 1.564(3) . ?
P2 F11A 1.568(3) . ?
P2 F8 1.581(2) . ?
P2 F11 1.584(2) . ?
O1 C32 1.335(4) . ?
N1 C1 1.305(4) . ?
N1 C12 1.396(4) . ?
N2 C10 1.310(4) . ?
N2 C11 1.375(4) . ?
N3 C13 1.306(4) . ?
N3 C24 1.375(4) . ?
N4 C22 1.309(4) . ?
N4 C23 1.356(4) . ?
N5 C25 1.288(4) . ?
N5 C33 1.404(4) . ?
C1 C2 1.395(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.369(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9300 . ?
C4 C12 1.423(5) . ?
C4 C5 1.464(5) . ?
C5 C6 1.318(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.445(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.383(5) . ?
C7 C11 1.420(5) . ?
C8 C9 1.370(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.432(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(4) . ?
C13 C14 1.391(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.374(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(5) . ?
C15 H15A 0.9300 . ?
C16 C24 1.382(4) . ?
C16 C17 1.439(5) . ?
C17 C18 1.320(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.414(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(5) . ?
C19 C23 1.417(4) . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.396(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.395(4) . ?
C25 C26 1.403(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(5) . ?
C27 H27A 0.9300 . ?
C28 C33 1.409(5) . ?
C28 C29 1.428(5) . ?
C29 C30 1.363(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.407(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.401(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co N5 84.20(10) . . ?
O1 Co N1 95.25(10) . . ?
N5 Co N1 90.44(10) . . ?
O1 Co N3 88.15(10) . . ?
N5 Co N3 171.16(11) . . ?
N1 Co N3 94.68(10) . . ?
O1 Co N4 85.54(10) . . ?
N5 Co N4 91.59(10) . . ?
N1 Co N4 177.89(11) . . ?
N3 Co N4 83.38(10) . . ?
O1 Co N2 176.13(10) . . ?
N5 Co N2 97.63(10) . . ?
N1 Co N2 81.35(11) . . ?
N3 Co N2 90.27(10) . . ?
N4 Co N2 97.79(11) . . ?
F4 P1 F5 93.0(2) . . ?
F4 P1 F3 178.98(19) . . ?
F5 P1 F3 87.3(2) . . ?
F6A P1 F5A 178.0(13) . . ?
F6A P1 F1A 41.2(9) . . ?
F5A P1 F1A 136.8(10) . . ?
F6A P1 F2A 146.3(9) . . ?
F5A P1 F2A 35.6(10) . . ?
F1A P1 F2A 172.5(7) . . ?
F6A P1 F3A 92.6(4) . . ?
F5A P1 F3A 87.9(4) . . ?
F1A P1 F3A 108.7(8) . . ?
F2A P1 F3A 73.6(7) . . ?
F6A P1 F4A 84.1(4) . . ?
F5A P1 F4A 95.7(4) . . ?
F1A P1 F4A 74.8(7) . . ?
F2A P1 F4A 104.2(6) . . ?
F3A P1 F4A 170.1(9) . . ?
F4 P1 F6 87.9(2) . . ?
F5 P1 F6 176.0(2) . . ?
F3 P1 F6 91.8(2) . . ?
F4 P1 F1 91.96(18) . . ?
F5 P1 F1 95.1(2) . . ?
F3 P1 F1 89.00(17) . . ?
F6 P1 F1 88.8(2) . . ?
F4 P1 F2 89.08(17) . . ?
F5 P1 F2 88.9(2) . . ?
F3 P1 F2 89.94(16) . . ?
F6 P1 F2 87.26(19) . . ?
F1 P1 F2 175.9(2) . . ?
F6A F1A P1 69.3(6) . . ?
F5A F2A P1 72.1(6) . . ?
F2A F5A P1 72.3(6) . . ?
F1A F6A P1 69.5(5) . . ?
F12 P2 F7 93.07(18) . . ?
F12 P2 F9 91.06(15) . . ?
F7 P2 F9 91.52(18) . . ?
F12A P2 F9A 91.1(2) . . ?
F12A P2 F8A 90.6(2) . . ?
F9A P2 F8A 90.31(19) . . ?
F12 P2 F10 90.52(16) . . ?
F7 P2 F10 90.83(17) . . ?
F9 P2 F10 177.09(19) . . ?
F12A P2 F10A 90.1(2) . . ?
F9A P2 F10A 178.6(2) . . ?
F8A P2 F10A 90.31(19) . . ?
F12A P2 F7A 89.99(19) . . ?
F9A P2 F7A 90.04(19) . . ?
F8A P2 F7A 179.3(2) . . ?
F10A P2 F7A 89.32(19) . . ?
F12A P2 F11A 178.9(2) . . ?
F9A P2 F11A 89.8(2) . . ?
F8A P2 F11A 89.94(19) . . ?
F10A P2 F11A 88.95(19) . . ?
F7A P2 F11A 89.43(19) . . ?
F12 P2 F8 90.20(18) . . ?
F7 P2 F8 176.4(2) . . ?
F9 P2 F8 89.94(17) . . ?
F10 P2 F8 87.61(17) . . ?
F12 P2 F11 177.20(19) . . ?
F7 P2 F11 89.65(17) . . ?
F9 P2 F11 88.21(15) . . ?
F10 P2 F11 90.09(14) . . ?
F8 P2 F11 87.10(17) . . ?
C32 O1 Co 113.84(19) . . ?
C1 N1 C12 116.7(3) . . ?
C1 N1 Co 128.4(2) . . ?
C12 N1 Co 114.88(19) . . ?
C10 N2 C11 116.9(3) . . ?
C10 N2 Co 128.8(2) . . ?
C11 N2 Co 114.31(19) . . ?
C13 N3 C24 119.3(3) . . ?
C13 N3 Co 129.0(2) . . ?
C24 N3 Co 111.27(18) . . ?
C22 N4 C23 116.9(3) . . ?
C22 N4 Co 130.3(2) . . ?
C23 N4 Co 112.64(19) . . ?
C25 N5 C33 119.9(3) . . ?
C25 N5 Co 129.1(2) . . ?
C33 N5 Co 110.87(19) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 H2A 118.4 . . ?
C1 C2 H2A 118.4 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 C12 115.2(3) . . ?
C3 C4 C5 125.4(4) . . ?
C12 C4 C5 119.4(3) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C11 115.2(3) . . ?
C8 C7 C6 124.0(3) . . ?
C11 C7 C6 120.8(3) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 123.1(3) . . ?
C8 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
N2 C10 C9 119.7(3) . . ?
N2 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
N2 C11 C12 114.6(3) . . ?
N2 C11 C7 126.5(3) . . ?
C12 C11 C7 118.9(3) . . ?
C11 C12 N1 114.8(3) . . ?
C11 C12 C4 120.0(3) . . ?
N1 C12 C4 125.1(3) . . ?
N3 C13 C14 120.2(3) . . ?
N3 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C24 C16 C15 115.2(3) . . ?
C24 C16 C17 118.4(3) . . ?
C15 C16 C17 126.4(3) . . ?
C18 C17 C16 123.5(3) . . ?
C18 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 123.9(3) . . ?
C20 C19 C23 117.7(3) . . ?
C18 C19 C23 118.4(3) . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
N4 C22 C21 123.2(3) . . ?
N4 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N4 C23 C24 114.6(3) . . ?
N4 C23 C19 123.5(3) . . ?
C24 C23 C19 121.9(3) . . ?
N3 C24 C16 124.2(3) . . ?
N3 C24 C23 117.2(3) . . ?
C16 C24 C23 118.6(3) . . ?
N5 C25 C26 119.3(3) . . ?
N5 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C33 114.8(3) . . ?
C27 C28 C29 125.8(3) . . ?
C33 C28 C29 119.4(3) . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
O1 C32 C33 115.3(3) . . ?
O1 C32 C31 126.4(3) . . ?
C33 C32 C31 118.3(3) . . ?
C32 C33 N5 115.6(3) . . ?
C32 C33 C28 121.0(3) . . ?
N5 C33 C28 123.4(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
F5A P1 F1A F6A -179.4(11) . . . . ?
F3A P1 F1A F6A -71.7(11) . . . . ?
F4A P1 F1A F6A 98.6(10) . . . . ?
F6A P1 F2A F5A -179.2(13) . . . . ?
F3A P1 F2A F5A -110.1(12) . . . . ?
F4A P1 F2A F5A 79.9(12) . . . . ?
F1A P1 F5A F2A 179.8(9) . . . . ?
F3A P1 F5A F2A 64.4(13) . . . . ?
F4A P1 F5A F2A -106.4(11) . . . . ?
F2A P1 F6A F1A 179.6(10) . . . . ?
F3A P1 F6A F1A 115.8(12) . . . . ?
F4A P1 F6A F1A -73.5(11) . . . . ?
C12 N1 C1 C2 -0.5(4) . . . . ?
Co N1 C1 C2 -179.9(2) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C12 -1.5(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C12 C4 C5 C6 3.3(6) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 178.6(4) . . . . ?
C5 C6 C7 C11 -2.3(6) . . . . ?
C11 C7 C8 C9 -1.4(5) . . . . ?
C6 C7 C8 C9 177.8(4) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C11 N2 C10 C9 1.3(4) . . . . ?
Co N2 C10 C9 178.8(2) . . . . ?
C8 C9 C10 N2 -1.0(6) . . . . ?
C10 N2 C11 C12 178.7(3) . . . . ?
Co N2 C11 C12 0.8(3) . . . . ?
C10 N2 C11 C7 -1.9(4) . . . . ?
Co N2 C11 C7 -179.7(2) . . . . ?
C8 C7 C11 N2 1.9(5) . . . . ?
C6 C7 C11 N2 -177.2(3) . . . . ?
C8 C7 C11 C12 -178.7(3) . . . . ?
C6 C7 C11 C12 2.1(5) . . . . ?
N2 C11 C12 N1 -2.9(4) . . . . ?
C7 C11 C12 N1 177.6(3) . . . . ?
N2 C11 C12 C4 -179.8(3) . . . . ?
C7 C11 C12 C4 0.8(4) . . . . ?
C1 N1 C12 C11 -175.8(3) . . . . ?
Co N1 C12 C11 3.7(3) . . . . ?
C1 N1 C12 C4 0.9(4) . . . . ?
Co N1 C12 C4 -179.6(2) . . . . ?
C3 C4 C12 C11 176.6(3) . . . . ?
C5 C4 C12 C11 -3.4(5) . . . . ?
C3 C4 C12 N1 0.1(5) . . . . ?
C5 C4 C12 N1 -179.9(3) . . . . ?
C24 N3 C13 C14 -0.6(5) . . . . ?
Co N3 C13 C14 -172.8(2) . . . . ?
N3 C13 C14 C15 1.4(5) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C24 0.5(5) . . . . ?
C14 C15 C16 C17 -179.9(4) . . . . ?
C24 C16 C17 C18 -1.9(6) . . . . ?
C15 C16 C17 C18 178.5(4) . . . . ?
C16 C17 C18 C19 2.3(6) . . . . ?
C17 C18 C19 C20 -179.4(4) . . . . ?
C17 C18 C19 C23 -1.6(5) . . . . ?
C18 C19 C20 C21 178.4(4) . . . . ?
C23 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C23 N4 C22 C21 -2.3(5) . . . . ?
Co N4 C22 C21 172.7(3) . . . . ?
C20 C21 C22 N4 1.2(6) . . . . ?
C22 N4 C23 C24 -177.7(3) . . . . ?
Co N4 C23 C24 6.5(3) . . . . ?
C22 N4 C23 C19 2.7(5) . . . . ?
Co N4 C23 C19 -173.1(2) . . . . ?
C20 C19 C23 N4 -1.9(5) . . . . ?
C18 C19 C23 N4 -179.9(3) . . . . ?
C20 C19 C23 C24 178.5(3) . . . . ?
C18 C19 C23 C24 0.6(5) . . . . ?
C13 N3 C24 C16 -0.3(5) . . . . ?
Co N3 C24 C16 173.2(3) . . . . ?
C13 N3 C24 C23 179.6(3) . . . . ?
Co N3 C24 C23 -6.9(3) . . . . ?
C15 C16 C24 N3 0.4(5) . . . . ?
C17 C16 C24 N3 -179.3(3) . . . . ?
C15 C16 C24 C23 -179.5(3) . . . . ?
C17 C16 C24 C23 0.8(5) . . . . ?
N4 C23 C24 N3 0.3(4) . . . . ?
C19 C23 C24 N3 179.8(3) . . . . ?
N4 C23 C24 C16 -179.8(3) . . . . ?
C19 C23 C24 C16 -0.2(5) . . . . ?
C33 N5 C25 C26 1.1(5) . . . . ?
Co N5 C25 C26 -174.5(2) . . . . ?
N5 C25 C26 C27 0.8(6) . . . . ?
C25 C26 C27 C28 -2.8(6) . . . . ?
C26 C27 C28 C33 2.5(5) . . . . ?
C26 C27 C28 C29 -179.0(4) . . . . ?
C27 C28 C29 C30 -178.2(4) . . . . ?
C33 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
Co O1 C32 C33 3.8(4) . . . . ?
Co O1 C32 C31 -176.0(3) . . . . ?
C30 C31 C32 O1 179.1(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
O1 C32 C33 N5 -0.2(4) . . . . ?
C31 C32 C33 N5 179.6(3) . . . . ?
O1 C32 C33 C28 -178.8(3) . . . . ?
C31 C32 C33 C28 1.0(5) . . . . ?
C25 N5 C33 C32 -179.7(3) . . . . ?
Co N5 C33 C32 -3.4(3) . . . . ?
C25 N5 C33 C28 -1.2(5) . . . . ?
Co N5 C33 C28 175.1(2) . . . . ?
C27 C28 C33 C32 177.8(3) . . . . ?
C29 C28 C33 C32 -0.7(5) . . . . ?
C27 C28 C33 N5 -0.6(5) . . . . ?
C29 C28 C33 N5 -179.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A F2A 0.93 2.35 3.067(8) 133.6 4_665
C1 H1A F4 0.93 2.52 3.205(5) 130.7 4_665
C1 H1A O1 0.93 2.57 3.047(4) 112.5 .
C2 H2A F4A 0.93 2.96 3.836(13) 158.2 4_665
C10 H10A F12A 0.93 2.23 2.962(5) 135.6 3_666
C13 H13A F1A 0.93 2.68 3.268(15) 122.3 2_646
C13 H13A F3 0.93 2.42 3.211(5) 142.8 2_646
C13 H13A N1 0.93 2.59 3.054(4) 111.5 .
C21 H21A F3A 0.93 2.20 2.921(12) 134.2 3_666
C21 H21A F2 0.93 2.56 3.147(4) 121.7 3_666
C25 H25A F10A 0.93 2.65 3.151(5) 114.8 .
C25 H25A N2 0.93 2.67 3.139(4) 112.3 .

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_akhicf1
_database_code_depnum_ccdc_archive 'CCDC 1587058'
loop_
_audit_author_name
_audit_author_address
'Dr Akhtar Hussain and Prof Ray Butcher'
"Handique Girls' College, Guwahati, Panbazar, Assam, India, 781001"
_audit_update_record             
;
2017-11-22 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H26 cl Co F12 I N5 O2 P2'
_chemical_formula_sum            'C36 H26 Cl Co F12 I N5 O2 P2'
_chemical_formula_weight         1071.84

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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3417(5)
_cell_length_b                   17.9204(7)
_cell_length_c                   16.6565(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.157(2)
_cell_angle_gamma                90
_cell_volume                     3979.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11602
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      30.040

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.446
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_reflns_number            39906
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11602
_reflns_number_gt                5300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1345P)²+1.1418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11602
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2610
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
I1 I 1.10435(4) 0.30333(3) 0.25901(3) 0.0809(2) Uani 1 1 d . . . . .
Co1 Co 0.82906(5) 0.50058(4) 0.26678(4) 0.0435(2) Uani 1 1 d . . . . .
Cl1 Cl 1.21230(15) 0.50952(13) 0.01658(10) 0.0841(6) Uani 1 1 d . . . . .
P1 P 0.77343(15) 0.17531(12) 0.26705(12) 0.0720(5) Uani 1 1 d . . . . .
P2 P 0.3417(2) 0.24262(16) 0.49036(13) 0.0928(7) Uani 1 1 d . . . . .
F1 F 0.6976(5) 0.1231(5) 0.2205(5) 0.174(3) Uani 1 1 d . . . . .
F2 F 0.7378(6) 0.1475(5) 0.3468(4) 0.175(3) Uani 1 1 d . . . . .
F3 F 0.8470(5) 0.2331(6) 0.3027(6) 0.210(4) Uani 1 1 d . . . . .
F4 F 0.8534(5) 0.1116(4) 0.2637(4) 0.136(2) Uani 1 1 d . . . . .
F5 F 0.8099(6) 0.2021(4) 0.1827(4) 0.152(3) Uani 1 1 d . . . . .
F6 F 0.6898(4) 0.2375(3) 0.2668(4) 0.1199(19) Uani 1 1 d . . . . .
F7 F 0.3321(8) 0.1564(4) 0.4699(5) 0.176(3) Uani 1 1 d . . . . .
F8 F 0.4382(8) 0.2428(8) 0.4453(7) 0.253(6) Uani 1 1 d . . . . .
F9 F 0.4053(10) 0.2224(7) 0.5647(6) 0.252(6) Uani 1 1 d . . . . .
F10 F 0.3430(8) 0.3257(5) 0.5127(5) 0.178(3) Uani 1 1 d . . . . .
F11 F 0.2545(8) 0.2391(5) 0.5459(6) 0.208(4) Uani 1 1 d . . . . .
F12 F 0.2821(8) 0.2551(5) 0.4146(5) 0.212(4) Uani 1 1 d . . . . .
O1 O 0.9366(3) 0.4319(2) 0.2687(2) 0.0510(9) Uani 1 1 d . . . . .
N1 N 0.7766(3) 0.4465(3) 0.3581(3) 0.0503(11) Uani 1 1 d . . . . .
N2 N 0.8978(3) 0.5496(3) 0.1807(3) 0.0485(11) Uani 1 1 d . . . . .
N3 N 0.7535(4) 0.4412(3) 0.1888(3) 0.0506(11) Uani 1 1 d . . . . .
N4 N 0.7122(3) 0.5666(3) 0.2586(3) 0.0486(11) Uani 1 1 d . . . . .
C88 C 0.3339(5) 0.4438(7) 0.2692(5) 0.108(4) Uani 1 1 d . . . . .
H88A H 0.3019 0.4835 0.2972 0.163 Uiso 1 1 calc R U . . .
H88B H 0.3439 0.4588 0.2147 0.163 Uiso 1 1 calc R U . . .
H88C H 0.2922 0.4001 0.2695 0.163 Uiso 1 1 calc R U . . .
C77 C 0.4435(16) 0.4250(8) 0.3141(8) 0.181(7) Uani 1 1 d . . . . .
C66 C 0.4702(6) 0.4772(5) 0.3829(5) 0.089(2) Uani 1 1 d . . . . .
H66A H 0.4149 0.5103 0.3913 0.133 Uiso 1 1 calc R U . . .
H66B H 0.4843 0.4488 0.4308 0.133 Uiso 1 1 calc R U . . .
H66C H 0.5282 0.5059 0.3701 0.133 Uiso 1 1 calc R U . . .
O11 O 0.5010(6) 0.3691(7) 0.2824(4) 0.183(5) Uani 1 1 d . . . . .
C1 C 1.0801(5) 0.4008(3) 0.1927(3) 0.0533(14) Uani 1 1 d . . . . .
C2 C 1.1441(5) 0.4220(4) 0.1317(4) 0.0617(16) Uani 1 1 d . . . . .
H2 H 1.1988 0.3920 0.1204 0.074 Uiso 1 1 calc R U . . .
C3 C 1.1276(5) 0.4844(4) 0.0897(3) 0.0598(16) Uani 1 1 d . . . . .
C4 C 1.0456(5) 0.5324(3) 0.1017(3) 0.0530(14) Uani 1 1 d . . . . .
C5 C 0.9813(4) 0.5097(3) 0.1633(3) 0.0467(12) Uani 1 1 d . . . . .
C6 C 0.9979(4) 0.4461(3) 0.2118(3) 0.0446(12) Uani 1 1 d . . . . .
N19 N 0.8964(3) 0.5605(3) 0.3508(3) 0.0465(10) Uani 1 1 d . . . . .
C8 C 0.8722(4) 0.5378(3) 0.4252(3) 0.0493(13) Uani 1 1 d . . . . .
C9 C 0.9109(5) 0.5729(4) 0.4955(3) 0.0586(15) Uani 1 1 d . . . . .
C10 C 0.8810(6) 0.5409(5) 0.5713(4) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.9042 0.5629 0.6190 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8224(6) 0.4819(4) 0.5747(4) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.8067 0.4629 0.6247 0.090 Uiso 1 1 calc R U . . .
C12 C 0.7818(5) 0.4459(4) 0.5031(3) 0.0620(16) Uani 1 1 d . . . . .
C13 C 0.7209(6) 0.3835(4) 0.5015(4) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.7010 0.3620 0.5493 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6908(6) 0.3544(5) 0.4314(4) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.6512 0.3116 0.4304 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7182(5) 0.3873(4) 0.3581(4) 0.0644(16) Uani 1 1 d . . . . .
H15 H 0.6947 0.3670 0.3096 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8091(4) 0.4762(3) 0.4285(3) 0.0505(13) Uani 1 1 d . . . . .
C17 C 0.9726(6) 0.6337(5) 0.4866(4) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.9976 0.6589 0.5319 0.089 Uiso 1 1 calc R U . . .
C18 C 0.9973(5) 0.6572(4) 0.4125(4) 0.0728(18) Uani 1 1 d . . . . .
H18 H 1.0392 0.6982 0.4068 0.087 Uiso 1 1 calc R U . . .
C19 C 0.9579(5) 0.6181(4) 0.3432(4) 0.0573(15) Uani 1 1 d . . . . .
H19 H 0.9758 0.6333 0.2923 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8717(5) 0.6101(3) 0.1386(3) 0.0548(14) Uani 1 1 d . . . . .
H20 H 0.8132 0.6358 0.1494 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9336(5) 0.6346(4) 0.0779(4) 0.0672(17) Uani 1 1 d . . . . .
H21 H 0.9164 0.6774 0.0490 0.081 Uiso 1 1 calc R U . . .
C22 C 1.0192(5) 0.5963(4) 0.0605(4) 0.0646(17) Uani 1 1 d . . . . .
H22 H 1.0598 0.6138 0.0203 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6646(4) 0.4729(4) 0.1668(3) 0.0517(14) Uani 1 1 d . . . . .
C24 C 0.5960(5) 0.4383(4) 0.1125(4) 0.0632(17) Uani 1 1 d . . . . .
C25 C 0.6217(6) 0.3696(4) 0.0800(4) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.5779 0.3449 0.0443 0.091 Uiso 1 1 calc R U . . .
C26 C 0.7110(7) 0.3399(4) 0.1012(4) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.7296 0.2948 0.0787 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7779(5) 0.3757(4) 0.1574(4) 0.0620(16) Uani 1 1 d . . . . .
H27 H 0.8388 0.3533 0.1721 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5021(6) 0.4771(5) 0.0962(4) 0.076(2) Uani 1 1 d . . . . .
H28 H 0.4543 0.4558 0.0611 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4821(5) 0.5437(5) 0.1309(4) 0.078(2) Uani 1 1 d . . . . .
H29 H 0.4214 0.5672 0.1185 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5526(5) 0.5789(4) 0.1865(4) 0.0615(16) Uani 1 1 d . . . . .
C31 C 0.5372(5) 0.6463(5) 0.2244(4) 0.0726(19) Uani 1 1 d . . . . .
H31 H 0.4799 0.6742 0.2121 0.087 Uiso 1 1 calc R U . . .
C32 C 0.6069(6) 0.6716(5) 0.2801(5) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.5960 0.7159 0.3075 0.092 Uiso 1 1 calc R U . . .
C33 C 0.6945(5) 0.6308(4) 0.2960(4) 0.0622(16) Uani 1 1 d . . . . .
H33 H 0.7417 0.6488 0.3336 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6425(4) 0.5409(4) 0.2044(3) 0.0505(13) 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
I1 C1 2.085(6) . ?
Co1 O1 1.890(4) . ?
Co1 N3 1.932(5) . ?
Co1 N2 1.941(4) . ?
Co1 N1 1.955(5) . ?
Co1 N19 1.955(4) . ?
Co1 N4 1.958(5) . ?
Cl1 C3 1.750(6) . ?
P1 F2 1.511(6) . ?
P1 F3 1.531(8) . ?
P1 F1 1.562(7) . ?
P1 F4 1.565(5) . ?
P1 F6 1.577(5) . ?
P1 F5 1.579(6) . ?
P2 F12 1.483(7) . ?
P2 F8 1.515(9) . ?
P2 F11 1.515(8) . ?
P2 F9 1.518(8) . ?
P2 F10 1.534(8) . ?
P2 F7 1.587(8) . ?
O1 C6 1.301(6) . ?
N1 C15 1.316(8) . ?
N1 C16 1.345(7) . ?
N2 C20 1.330(7) . ?
N2 C5 1.364(7) . ?
N3 C27 1.332(8) . ?
N3 C23 1.353(8) . ?
N4 C33 1.333(8) . ?
N4 C34 1.351(7) . ?
C88 C77 1.653(18) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C77 O11 1.379(16) . ?
C77 C66 1.511(16) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C1 C2 1.405(9) . ?
C1 C6 1.411(8) . ?
C2 C3 1.334(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(9) . ?
C4 C22 1.375(9) . ?
C4 C5 1.420(8) . ?
C5 C6 1.410(8) . ?
N19 C19 1.327(8) . ?
N19 C8 1.356(7) . ?
C8 C16 1.390(9) . ?
C8 C9 1.409(8) . ?
C9 C17 1.378(10) . ?
C9 C10 1.456(10) . ?
C10 C11 1.318(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.443(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(10) . ?
C12 C16 1.417(8) . ?
C13 C14 1.328(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C18 1.356(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.433(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.400(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.407(8) . ?
C23 C34 1.407(9) . ?
C24 C25 1.393(10) . ?
C24 C28 1.450(11) . ?
C25 C26 1.340(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.421(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.357(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.440(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(10) . ?
C30 C34 1.401(8) . ?
C31 C32 1.366(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(10) . ?
C32 H32 0.9300 . ?
C33 H33 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
O1 Co1 N3 91.68(19) . . ?
O1 Co1 N2 85.88(18) . . ?
N3 Co1 N2 90.09(19) . . ?
O1 Co1 N1 87.55(18) . . ?
N3 Co1 N1 93.3(2) . . ?
N2 Co1 N1 172.71(19) . . ?
O1 Co1 N19 91.02(18) . . ?
N3 Co1 N19 175.58(19) . . ?
N2 Co1 N19 93.60(19) . . ?
N1 Co1 N19 83.4(2) . . ?
O1 Co1 N4 175.49(18) . . ?
N3 Co1 N4 83.8(2) . . ?
N2 Co1 N4 94.13(19) . . ?
N1 Co1 N4 92.67(19) . . ?
N19 Co1 N4 93.49(19) . . ?
F2 P1 F3 95.7(6) . . ?
F2 P1 F1 91.2(5) . . ?
F3 P1 F1 172.4(6) . . ?
F2 P1 F4 91.7(4) . . ?
F3 P1 F4 94.5(5) . . ?
F1 P1 F4 88.6(4) . . ?
F2 P1 F6 89.4(4) . . ?
F3 P1 F6 88.1(5) . . ?
F1 P1 F6 88.7(4) . . ?
F4 P1 F6 177.1(4) . . ?
F2 P1 F5 178.3(5) . . ?
F3 P1 F5 85.7(5) . . ?
F1 P1 F5 87.4(5) . . ?
F4 P1 F5 87.5(3) . . ?
F6 P1 F5 91.4(3) . . ?
F12 P2 F8 90.9(7) . . ?
F12 P2 F11 97.2(7) . . ?
F8 P2 F11 171.8(8) . . ?
F12 P2 F9 174.4(6) . . ?
F8 P2 F9 86.9(8) . . ?
F11 P2 F9 84.8(7) . . ?
F12 P2 F10 93.4(5) . . ?
F8 P2 F10 96.7(6) . . ?
F11 P2 F10 83.9(5) . . ?
F9 P2 F10 91.9(6) . . ?
F12 P2 F7 85.9(5) . . ?
F8 P2 F7 87.7(6) . . ?
F11 P2 F7 91.8(5) . . ?
F9 P2 F7 88.9(6) . . ?
F10 P2 F7 175.6(5) . . ?
C6 O1 Co1 110.9(3) . . ?
C15 N1 C16 119.4(5) . . ?
C15 N1 Co1 129.0(4) . . ?
C16 N1 Co1 111.7(4) . . ?
C20 N2 C5 121.0(5) . . ?
C20 N2 Co1 129.5(4) . . ?
C5 N2 Co1 109.4(4) . . ?
C27 N3 C23 119.2(5) . . ?
C27 N3 Co1 128.4(5) . . ?
C23 N3 Co1 112.4(4) . . ?
C33 N4 C34 118.4(5) . . ?
C33 N4 Co1 130.0(4) . . ?
C34 N4 Co1 111.5(4) . . ?
C77 C88 H88A 109.5 . . ?
C77 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C77 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O11 C77 C66 128.4(14) . . ?
O11 C77 C88 118.1(12) . . ?
C66 C77 C88 113.3(11) . . ?
C77 C66 H66A 109.5 . . ?
C77 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C77 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C2 C1 C6 120.5(6) . . ?
C2 C1 I1 121.5(5) . . ?
C6 C1 I1 118.0(4) . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 123.3(6) . . ?
C2 C3 Cl1 118.8(5) . . ?
C4 C3 Cl1 117.8(5) . . ?
C22 C4 C3 128.4(6) . . ?
C22 C4 C5 116.7(6) . . ?
C3 C4 C5 114.9(6) . . ?
N2 C5 C6 114.4(5) . . ?
N2 C5 C4 121.6(5) . . ?
C6 C5 C4 124.0(5) . . ?
O1 C6 C5 119.2(5) . . ?
O1 C6 C1 124.5(5) . . ?
C5 C6 C1 116.3(5) . . ?
C19 N19 C8 119.3(5) . . ?
C19 N19 Co1 129.0(4) . . ?
C8 N19 Co1 111.7(4) . . ?
N19 C8 C16 116.1(5) . . ?
N19 C8 C9 122.2(6) . . ?
C16 C8 C9 121.6(5) . . ?
C17 C9 C8 117.8(6) . . ?
C17 C9 C10 126.1(6) . . ?
C8 C9 C10 116.2(6) . . ?
C11 C10 C9 122.4(6) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 121.9(6) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C16 117.7(6) . . ?
C13 C12 C11 125.4(6) . . ?
C16 C12 C11 116.9(7) . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N1 C15 C14 120.5(6) . . ?
N1 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N1 C16 C8 117.1(5) . . ?
N1 C16 C12 121.9(6) . . ?
C8 C16 C12 121.0(5) . . ?
C18 C17 C9 120.6(7) . . ?
C18 C17 H17 119.7 . . ?
C9 C17 H17 119.7 . . ?
C17 C18 C19 119.1(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N19 C19 C18 120.9(6) . . ?
N19 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N2 C20 C21 119.1(6) . . ?
N2 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C4 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C4 C22 H22 119.7 . . ?
N3 C23 C24 122.1(6) . . ?
N3 C23 C34 116.0(5) . . ?
C24 C23 C34 121.8(6) . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 C28 125.1(7) . . ?
C23 C24 C28 116.5(7) . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 121.7(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
N3 C27 C26 120.0(7) . . ?
N3 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C24 121.6(7) . . ?
C29 C28 H28 119.2 . . ?
C24 C28 H28 119.2 . . ?
C28 C29 C30 121.7(7) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C34 117.9(6) . . ?
C31 C30 C29 124.9(7) . . ?
C34 C30 C29 117.2(7) . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N4 C33 C32 121.7(6) . . ?
N4 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
N4 C34 C30 122.6(6) . . ?
N4 C34 C23 116.2(5) . . ?
C30 C34 C23 121.1(6) . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.118

