# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_375k-3new_auto
_database_code_depnum_ccdc_archive 'CCDC 2320374'
loop_
_audit_author_name
_audit_author_address
'ZHENG WENWEI'
;Kyushu university
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H74 Co Cr N8 O4, 3(F6 P)'
_chemical_formula_sum            'C38 H74 Co Cr F18 N8 O4 P3'
_chemical_formula_weight         1252.89
_chemical_absolute_configuration ad
_chemical_melting_point          475K
_chemical_oxdiff_formula         'C H O N Co Cr P F'
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'
Cr Cr 0.3209 0.6236 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5220(5)
_cell_length_b                   17.7433(12)
_cell_length_c                   16.6216(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.488(5)
_cell_angle_gamma                90
_cell_volume                     2795.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    374.99(17)
_cell_measurement_theta_max      31.5330
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.007
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28488
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.372
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      374.99(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  59.00   0.50   17.00    --  -10.12  57.00-120.00  160
  2  ω    -53.00   1.00   0.50   17.00    --  -10.12 -57.00-180.00  108
  3  ω    -56.00   3.00   0.50   17.00    --  -10.12 -57.00 -60.00  118
  4  ω    -56.00   2.00   0.50   17.00    --  -10.12 -57.00  60.00  116
  5  ω    -21.00  57.00   0.50   17.00    --  -10.12  57.00 150.00  156
  6  ω    -16.00  32.00   0.50   17.00    --   10.90 -77.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0219301000
_diffrn_orient_matrix_UB_12      0.0371505000
_diffrn_orient_matrix_UB_13      0.0083994000
_diffrn_orient_matrix_UB_21      -0.0164602000
_diffrn_orient_matrix_UB_22      -0.0117152000
_diffrn_orient_matrix_UB_23      0.0387998000
_diffrn_orient_matrix_UB_31      0.0695695000
_diffrn_orient_matrix_UB_32      0.0090416000
_diffrn_orient_matrix_UB_33      0.0162190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                7795
_reflns_number_total             12738
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_vrf_PLAT234_375k-3new_auto      
;
PROBLEM: Large Hirshfeld Difference P1       --F6       .       0.36 Ang.  
RESPONSE:Owing to the severe dynamical disorder
of PF6 anion.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 2309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12738
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0928
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+4.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N11(H11), N2(H2), N7(H7), N8(H8), N12(H12), N3(H3), N4(H4), C9(H9), N10(H10),
 C15(H15), C1G(H1G), C1J(H1J)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C13(H13a,H13b), C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b),
 C18(H18a,H18b), C1H(H1Ha,H1Hb), C1L(H1La,H1Lb), C1M(H1Ma,H1Mb), C1N(H1Na,H1Nb),
  C1S(H1Sa,H1Sb), C1T(H1Ta,H1Tb)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C12(H12a)
2.d Idealised Me refined as rotating group:
 C1C(H1Ca,H1Cb,H1Cc), C1D(H1Da,H1Db,H1Dc), C1E(H1Ea,H1Eb,H1Ec), C1P(H1Pa,H1Pb,
 H1Pc), C1Q(H1Qa,H1Qb,H1Qc), C1R(H1Ra,H1Rb,H1Rc), C1U(H1Ua,H1Ub,H1Uc), C1W(H1Wa,
 H1Wb,H1Wc), C5(H5a,H5b,H5c), C1Y(H1Ya,H1Yb,H1Yc), C7(H7a,H7b,H7c), C2(H2a,H2b,
 H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52232(12) 0.49740(8) 0.38564(7) 0.0458(4) Uani 1 1 d . . . . .
Cr2 Cr 0.96193(16) 0.53674(9) 0.80775(8) 0.0446(4) Uani 1 1 d . . . . .
P3 P 0.2183(4) 0.5006(4) 0.1019(2) 0.1101(16) Uani 1 1 d . . . . .
P2 P 0.1227(5) 0.7239(4) 0.5467(4) 0.1211(19) Uani 1 1 d . . . . .
O1 O 0.9883(7) 0.5199(4) 0.6911(4) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.7600(7) 0.5452(5) 0.7582(4) 0.0604(19) Uani 1 1 d . . . . .
O3 O 0.7249(6) 0.4896(5) 0.4408(4) 0.0519(17) Uani 1 1 d . . . . .
N11 N 1.0260(12) 0.6502(6) 0.7952(6) 0.064(3) Uani 1 1 d . . . . .
H11 H 1.024757 0.658492 0.736843 0.077 Uiso 1 1 calc R U . . .
P1 P 0.5687(9) 0.2783(5) 1.0107(9) 0.200(5) Uani 1 1 d . . . . .
N2 N 0.5929(9) 0.4683(5) 0.2738(5) 0.0451(19) Uani 1 1 d . . . . .
H2 H 0.511963 0.471016 0.232806 0.054 Uiso 1 1 calc R U . . .
O6 O 0.5015(7) 0.5333(5) 0.5019(4) 0.0630(19) Uani 1 1 d . . . . .
N7 N 0.3043(8) 0.5037(7) 0.3559(5) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.286791 0.489233 0.298884 0.069 Uiso 1 1 calc R U . . .
N8 N 1.1771(10) 0.5158(6) 0.8369(5) 0.068(3) Uani 1 1 d . . . . .
H8 H 1.195606 0.518007 0.895879 0.081 Uiso 1 1 calc R U . . .
N12 N 0.8974(10) 0.5604(5) 0.9212(5) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.982087 0.558701 0.959675 0.062 Uiso 1 1 calc R U . . .
N3 N 0.5201(10) 0.6163(5) 0.3527(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.528844 0.643076 0.404560 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7438(10) 0.5375(6) 0.6814(5) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.8761(10) 0.5203(5) 0.6423(6) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.5077(9) 0.3771(6) 0.4017(6) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.592020 0.362882 0.436973 0.068 Uiso 1 1 calc R U . . .
C1 C 0.6332(15) 0.6498(7) 0.3068(7) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.6521(14) 0.5971(7) 0.2330(7) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.561152 0.593534 0.201530 0.074 Uiso 1 1 calc R U . . .
H6B H 0.715367 0.622423 0.199442 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6152(11) 0.5455(8) 0.6347(6) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.534590 0.560828 0.657762 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7432(10) 0.5066(6) 0.5157(5) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.7062(10) 0.5182(6) 0.2473(6) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.784058 0.519584 0.290364 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6113(9) 0.5300(6) 0.5527(6) 0.046(2) Uani 1 1 d . . . . .
N10 N 0.9168(12) 0.4220(6) 0.8333(6) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.825751 0.411673 0.802594 0.085 Uiso 1 1 calc R U . . .
C12 C 0.8715(9) 0.5055(8) 0.5614(6) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.953821 0.494927 0.537591 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6357(12) 0.3888(7) 0.2826(7) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.725421 0.385471 0.315333 0.071 Uiso 1 1 calc R U . . .
H13B H 0.647691 0.367786 0.229811 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8118(15) 0.4964(10) 0.9387(6) 0.080(4) Uani 1 1 d . . . . .
H14A H 0.721700 0.499250 0.906297 0.096 Uiso 1 1 calc R U . . .
H14B H 0.794107 0.497452 0.995218 0.096 Uiso 1 1 calc R U . . .
C15 C 1.2296(17) 0.4417(10) 0.8099(9) 0.085(5) Uani 1 1 d . . . . .
H15 H 1.211336 0.439012 0.750966 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2711(14) 0.5843(9) 0.3604(9) 0.077(4) Uani 1 1 d . . . . .
H16A H 0.273381 0.599441 0.416609 0.092 Uiso 1 1 calc R U . . .
H16B H 0.176762 0.593406 0.334849 0.092 Uiso 1 1 calc R U . . .
C17 C 0.886(2) 0.4223(9) 0.9203(10) 0.096(5) Uani 1 1 d . . . . .
H17A H 0.973874 0.417688 0.955057 0.116 Uiso 1 1 calc R U . . .
H17B H 0.826695 0.379759 0.930755 0.116 Uiso 1 1 calc R U . . .
C18 C 1.1769(16) 0.6511(10) 0.8263(11) 0.092(5) Uani 1 1 d . . . . .
H18A H 1.222293 0.694712 0.805066 0.110 Uiso 1 1 calc R U . . .
H18B H 1.185000 0.655141 0.884778 0.110 Uiso 1 1 calc R U . . .
C1C C 0.7706(16) 0.6527(8) 0.3617(8) 0.083(4) Uani 1 1 d . . . . .
H1CA H 0.759830 0.686138 0.406167 0.124 Uiso 1 1 calc R U . . .
H1CB H 0.844983 0.670758 0.331662 0.124 Uiso 1 1 calc R U . . .
H1CC H 0.793621 0.603146 0.382031 0.124 Uiso 1 1 calc R U . . .
C1D C 0.3843(18) 0.2577(9) 0.4348(11) 0.102(5) Uani 1 1 d . . . . .
H1DA H 0.381708 0.242777 0.379169 0.153 Uiso 1 1 calc R U . . .
H1DB H 0.302678 0.238394 0.457559 0.153 Uiso 1 1 calc R U . . .
H1DC H 0.468017 0.238007 0.464192 0.153 Uiso 1 1 calc R U . . .
C1E C 0.0534(12) 0.4671(11) 0.3712(10) 0.097(5) Uani 1 1 d . . . . .
H1EA H 0.033744 0.520204 0.368913 0.146 Uiso 1 1 calc R U . . .
H1EB H -0.006120 0.443261 0.407132 0.146 Uiso 1 1 calc R U . . .
H1EC H 0.035398 0.445798 0.318152 0.146 Uiso 1 1 calc R U . . .
F1F F 0.0641(13) 0.4789(14) 0.0890(8) 0.203(8) Uani 1 1 d . . . . .
C1G C 0.2098(11) 0.4545(8) 0.4025(7) 0.064(3) Uani 1 1 d . . . . .
H1G H 0.222506 0.469613 0.459462 0.076 Uiso 1 1 calc R U . . .
C1H C 1.2486(14) 0.5821(10) 0.8028(10) 0.086(4) Uani 1 1 d . . . . .
H1HA H 1.347189 0.583369 0.823737 0.103 Uiso 1 1 calc R U . . .
H1HB H 1.243342 0.578261 0.744400 0.103 Uiso 1 1 calc R U . . .
F1I F 0.253(2) 0.4494(11) 0.1749(10) 0.221(9) Uani 1 1 d . . . . .
C1J C 0.8283(15) 0.6330(9) 0.9334(7) 0.077(4) Uani 1 1 d . . . . .
H1J H 0.741400 0.634367 0.896694 0.092 Uiso 1 1 calc R U . . .
C1K C 0.3853(12) 0.3442(8) 0.4404(7) 0.071(3) Uani 1 1 d . . . . .
C1L C 0.3755(14) 0.6307(8) 0.3191(9) 0.076(4) Uani 1 1 d . . . . .
H1LA H 0.366571 0.618924 0.261818 0.092 Uiso 1 1 calc R U . . .
H1LB H 0.354187 0.683745 0.324953 0.092 Uiso 1 1 calc R U . . .
C1M C 0.5278(14) 0.3445(8) 0.3212(8) 0.071(3) Uani 1 1 d . . . . .
H1MA H 0.439116 0.345439 0.287251 0.085 Uiso 1 1 calc R U . . .
H1MB H 0.558124 0.292423 0.327412 0.085 Uiso 1 1 calc R U . . .
C1N C 1.164(2) 0.3787(11) 0.8433(10) 0.109(6) Uani 1 1 d . . . . .
H1NA H 1.167692 0.386626 0.901243 0.131 Uiso 1 1 calc R U . . .
H1NB H 1.221905 0.334865 0.835022 0.131 Uiso 1 1 calc R U . . .
C1O C 0.9439(16) 0.7146(8) 0.8258(8) 0.074(4) Uani 1 1 d . . . . .
C1P C 0.8069(18) 0.7209(9) 0.7714(9) 0.097(5) Uani 1 1 d . . . . .
H1PA H 0.747501 0.678699 0.780565 0.146 Uiso 1 1 calc R U . . .
H1PB H 0.827136 0.721264 0.715872 0.146 Uiso 1 1 calc R U . . .
H1PC H 0.759597 0.766796 0.783233 0.146 Uiso 1 1 calc R U . . .
C1Q C 1.3904(18) 0.4348(12) 0.8319(14) 0.134(8) Uani 1 1 d . . . . .
H1QA H 1.409056 0.425402 0.888833 0.201 Uiso 1 1 calc R U . . .
H1QB H 1.435581 0.480777 0.818367 0.201 Uiso 1 1 calc R U . . .
H1QC H 1.426381 0.393779 0.802270 0.201 Uiso 1 1 calc R U . . .
C1R C 0.591(2) 0.7273(8) 0.2737(11) 0.102(5) Uani 1 1 d . . . . .
H1RA H 0.526142 0.721876 0.226255 0.153 Uiso 1 1 calc R U . . .
H1RB H 0.673853 0.753594 0.259924 0.153 Uiso 1 1 calc R U . . .
H1RC H 0.547520 0.755371 0.313846 0.153 Uiso 1 1 calc R U . . .
C1S C 0.9158(16) 0.7003(7) 0.9139(8) 0.076(4) Uani 1 1 d . . . . .
H1SA H 1.006572 0.695867 0.945443 0.091 Uiso 1 1 calc R U . . .
H1SB H 0.870291 0.744910 0.933025 0.091 Uiso 1 1 calc R U . . .
C1T C 0.2478(13) 0.3742(9) 0.3975(8) 0.075(4) Uani 1 1 d . . . . .
H1TA H 0.248295 0.362059 0.340607 0.090 Uiso 1 1 calc R U . . .
H1TB H 0.171599 0.345420 0.417336 0.090 Uiso 1 1 calc R U . . .
C1U C 0.4015(16) 0.3668(11) 0.5302(7) 0.099(6) Uani 1 1 d . . . . .
H1UA H 0.323095 0.347624 0.556146 0.148 Uiso 1 1 calc R U . . .
H1UB H 0.404004 0.420729 0.534565 0.148 Uiso 1 1 calc R U . . .
H1UC H 0.487653 0.346126 0.555818 0.148 Uiso 1 1 calc R U . . .
F1V F 0.173(3) 0.5584(16) 0.1628(12) 0.278(13) Uani 1 1 d . . . . .
C1W C 0.786(2) 0.6401(10) 1.0201(9) 0.107(6) Uani 1 1 d . . . . .
H1WA H 0.716266 0.602468 1.028919 0.160 Uiso 1 1 calc R U . . .
H1WB H 0.746563 0.689276 1.027426 0.160 Uiso 1 1 calc R U . . .
H1WC H 0.867088 0.633071 1.057948 0.160 Uiso 1 1 calc R U . . .
C5 C 0.955(3) 0.2841(11) 0.8525(13) 0.151(10) Uani 1 1 d . . . . .
H5A H 1.012881 0.242215 0.840281 0.227 Uiso 1 1 calc R U . . .
H5B H 0.859130 0.274769 0.830939 0.227 Uiso 1 1 calc R U . . .
H5C H 0.958304 0.290356 0.909995 0.227 Uiso 1 1 calc R U . . .
C1Y C 0.7626(15) 0.4880(11) 0.1708(8) 0.094(4) Uani 1 1 d . . . . .
H1YA H 0.788010 0.435973 0.178395 0.142 Uiso 1 1 calc R U . . .
H1YB H 0.844169 0.516508 0.159587 0.142 Uiso 1 1 calc R U . . .
H1YC H 0.691067 0.492571 0.126295 0.142 Uiso 1 1 calc R U . . .
C7 C 0.987(2) 0.3468(10) 0.7211(9) 0.108(6) Uani 1 1 d . . . . .
H7A H 1.020402 0.390216 0.694127 0.161 Uiso 1 1 calc R U . . .
H7B H 0.888383 0.339869 0.705316 0.161 Uiso 1 1 calc R U . . .
H7C H 1.038163 0.303006 0.706326 0.161 Uiso 1 1 calc R U . . .
F20 F 0.3625(18) 0.529(2) 0.1191(13) 0.339(19) Uani 1 1 d . . . . .
F21 F 0.000(2) 0.7018(14) 0.6001(13) 0.235(9) Uani 1 1 d . . . . .
F22 F 0.087(2) 0.6579(16) 0.4961(18) 0.307(17) Uani 1 1 d . . . . .
F23 F 0.007(3) 0.7717(17) 0.4911(15) 0.266(12) Uani 1 1 d . . . . .
F24 F 0.150(3) 0.7973(13) 0.5838(18) 0.321(16) Uani 1 1 d . . . . .
F25 F 0.244(3) 0.4424(17) 0.0444(12) 0.299(16) Uani 1 1 d . . . . .
F26 F 0.242(2) 0.7364(18) 0.4980(17) 0.295(13) Uani 1 1 d . . . . .
C10 C 1.0106(19) 0.3584(8) 0.8131(9) 0.087(5) Uani 1 1 d . . . . .
F8 F 0.184(2) 0.5526(14) 0.0265(9) 0.232(10) Uani 1 1 d . . . . .
F1 F 0.214(3) 0.683(2) 0.599(2) 0.37(2) Uani 1 1 d . . . . .
C2 C 1.022(2) 0.7897(8) 0.8215(11) 0.102(5) Uani 1 1 d . . . . .
H2A H 1.056573 0.794755 0.769444 0.152 Uiso 1 1 calc R U . . .
H2B H 1.099438 0.791151 0.862804 0.152 Uiso 1 1 calc R U . . .
H2C H 0.958165 0.830421 0.829603 0.152 Uiso 1 1 calc R U . . .
F2 F 0.7315(18) 0.2628(14) 1.0106(14) 0.249(12) Uani 1 1 d . . . . .
F3 F 0.599(4) 0.298(2) 1.1066(19) 0.340(17) Uani 1 1 d . . . . .
F6 F 0.570(3) 0.270(3) 0.9240(17) 0.46(4) Uani 1 1 d . . . . .
F11 F 0.414(2) 0.2934(11) 0.998(3) 0.37(2) Uani 1 1 d . . . . .
F4 F 0.552(2) 0.2057(16) 1.0450(16) 0.248(10) Uani 1 1 d . . . . .
F5 F 0.589(2) 0.3625(12) 1.0065(19) 0.264(11) 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 O3 2.060(6) . ?
Co1 N2 2.100(8) . ?
Co1 O6 2.063(7) . ?
Co1 N7 2.091(7) . ?
Co1 N3 2.179(10) . ?
Co1 N4 2.158(10) . ?
Cr2 O1 2.002(7) . ?
Cr2 O2 2.024(7) . ?
Cr2 N11 2.120(10) . ?
Cr2 N8 2.093(9) . ?
Cr2 N12 2.081(9) . ?
Cr2 N10 2.132(12) . ?
P3 F1F 1.513(13) . ?
P3 F1I 1.527(17) . ?
P3 F1V 1.53(2) . ?
P3 F20 1.468(16) . ?
P3 F25 1.444(19) . ?
P3 F8 1.566(16) . ?
P2 F21 1.580(17) . ?
P2 F22 1.463(16) . ?
P2 F23 1.61(3) . ?
P2 F24 1.452(19) . ?
P2 F26 1.471(16) . ?
P2 F1 1.37(2) . ?
O1 C30 1.278(11) . ?
O2 C31 1.278(11) . ?
O3 C29 1.276(10) . ?
N11 H11 0.9800 . ?
N11 C18 1.480(18) . ?
N11 C1O 1.501(18) . ?
P1 F2 1.57(2) . ?
P1 F3 1.63(3) . ?
P1 F6 1.45(3) . ?
P1 F11 1.49(2) . ?
P1 F4 1.42(3) . ?
P1 F5 1.51(2) . ?
N2 H2 0.9800 . ?
N2 C9 1.495(13) . ?
N2 C13 1.473(14) . ?
O6 C11 1.281(11) . ?
N7 H7 0.9800 . ?
N7 C16 1.468(18) . ?
N7 C1G 1.519(15) . ?
N8 H8 0.9800 . ?
N8 C15 1.491(19) . ?
N8 C1H 1.496(19) . ?
N12 H12 0.9800 . ?
N12 C14 1.444(18) . ?
N12 C1J 1.470(16) . ?
N3 H3 0.9800 . ?
N3 C1 1.501(16) . ?
N3 C1L 1.458(15) . ?
C31 C30 1.502(14) . ?
C31 C28 1.393(14) . ?
C30 C12 1.367(13) . ?
N4 H4 0.9800 . ?
N4 C1K 1.502(14) . ?
N4 C1M 1.487(15) . ?
C1 C6 1.566(17) . ?
C1 C1C 1.523(18) . ?
C1 C1R 1.52(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C9 1.503(17) . ?
C28 H28 0.9300 . ?
C28 C11 1.389(14) . ?
C29 C11 1.508(13) . ?
C29 C12 1.375(13) . ?
C9 H9 0.9800 . ?
C9 C1Y 1.524(15) . ?
N10 H10 0.9800 . ?
N10 C17 1.503(19) . ?
N10 C10 1.497(18) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C1M 1.487(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C17 1.54(2) . ?
C15 H15 0.9800 . ?
C15 C1N 1.42(3) . ?
C15 C1Q 1.54(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C1L 1.51(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C1H 1.47(2) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D C1K 1.54(2) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C1G 1.546(17) . ?
C1G H1G 0.9800 . ?
C1G C1T 1.47(2) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1J H1J 0.9800 . ?
C1J C1S 1.51(2) . ?
C1J C1W 1.539(18) . ?
C1K C1T 1.526(17) . ?
C1K C1U 1.539(18) . ?
C1L H1LA 0.9700 . ?
C1L H1LB 0.9700 . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1N H1NA 0.9700 . ?
C1N H1NB 0.9700 . ?
C1N C10 1.54(3) . ?
C1O C1P 1.518(19) . ?
C1O C1S 1.535(19) . ?
C1O C2 1.53(2) . ?
C1P H1PA 0.9600 . ?
C1P H1PB 0.9600 . ?
C1P H1PC 0.9600 . ?
C1Q H1QA 0.9600 . ?
C1Q H1QB 0.9600 . ?
C1Q H1QC 0.9600 . ?
C1R H1RA 0.9600 . ?
C1R H1RB 0.9600 . ?
C1R H1RC 0.9600 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1T H1TA 0.9700 . ?
C1T H1TB 0.9700 . ?
C1U H1UA 0.9600 . ?
C1U H1UB 0.9600 . ?
C1U H1UC 0.9600 . ?
C1W H1WA 0.9600 . ?
C1W H1WB 0.9600 . ?
C1W H1WC 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C10 1.59(3) . ?
C1Y H1YA 0.9600 . ?
C1Y H1YB 0.9600 . ?
C1Y H1YC 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C10 1.54(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O3 Co1 N2 90.7(3) . . ?
O3 Co1 O6 76.9(3) . . ?
O3 Co1 N7 167.3(3) . . ?
O3 Co1 N3 99.4(3) . . ?
O3 Co1 N4 87.0(3) . . ?
N2 Co1 N3 90.7(3) . . ?
N2 Co1 N4 84.1(3) . . ?
O6 Co1 N2 166.6(3) . . ?
O6 Co1 N7 91.3(3) . . ?
O6 Co1 N3 86.4(3) . . ?
O6 Co1 N4 100.1(4) . . ?
N7 Co1 N2 101.4(3) . . ?
N7 Co1 N3 84.4(4) . . ?
N7 Co1 N4 90.5(4) . . ?
N4 Co1 N3 171.8(3) . . ?
O1 Cr2 O2 79.6(3) . . ?
O1 Cr2 N11 89.0(4) . . ?
O1 Cr2 N8 89.3(3) . . ?
O1 Cr2 N12 169.5(3) . . ?
O1 Cr2 N10 95.5(4) . . ?
O2 Cr2 N11 99.3(4) . . ?
O2 Cr2 N8 168.1(3) . . ?
O2 Cr2 N12 90.2(3) . . ?
O2 Cr2 N10 87.1(4) . . ?
N11 Cr2 N10 172.8(4) . . ?
N8 Cr2 N11 84.7(4) . . ?
N8 Cr2 N10 89.8(4) . . ?
N12 Cr2 N11 90.6(4) . . ?
N12 Cr2 N8 101.1(4) . . ?
N12 Cr2 N10 86.0(4) . . ?
F1F P3 F1I 95.3(12) . . ?
F1F P3 F1V 86.3(13) . . ?
F1F P3 F8 84.9(9) . . ?
F1I P3 F1V 85.7(12) . . ?
F1I P3 F8 179.4(15) . . ?
F1V P3 F8 94.9(15) . . ?
F20 P3 F1F 173.4(19) . . ?
F20 P3 F1I 85.8(12) . . ?
F20 P3 F1V 87.3(16) . . ?
F20 P3 F8 94.1(12) . . ?
F25 P3 F1F 87.0(13) . . ?
F25 P3 F1I 93.6(15) . . ?
F25 P3 F1V 173.2(17) . . ?
F25 P3 F20 99.4(19) . . ?
F25 P3 F8 85.8(13) . . ?
F21 P2 F23 87.2(13) . . ?
F22 P2 F21 88.8(13) . . ?
F22 P2 F23 89.0(16) . . ?
F22 P2 F26 87.3(14) . . ?
F24 P2 F21 95.5(17) . . ?
F24 P2 F22 170(2) . . ?
F24 P2 F23 81.7(15) . . ?
F24 P2 F26 89.1(18) . . ?
F26 P2 F21 174.0(17) . . ?
F26 P2 F23 97.3(17) . . ?
F1 P2 F21 88.5(16) . . ?
F1 P2 F22 92(2) . . ?
F1 P2 F23 175.4(18) . . ?
F1 P2 F24 97(2) . . ?
F1 P2 F26 87.1(17) . . ?
C30 O1 Cr2 116.1(6) . . ?
C31 O2 Cr2 114.7(6) . . ?
C29 O3 Co1 116.9(6) . . ?
Cr2 N11 H11 105.3 . . ?
C18 N11 Cr2 104.7(9) . . ?
C18 N11 H11 105.3 . . ?
C18 N11 C1O 113.2(11) . . ?
C1O N11 Cr2 121.7(9) . . ?
C1O N11 H11 105.3 . . ?
F2 P1 F3 87.3(15) . . ?
F6 P1 F2 83.0(17) . . ?
F6 P1 F3 167(2) . . ?
F6 P1 F11 88.9(18) . . ?
F6 P1 F5 92(2) . . ?
F11 P1 F2 172(2) . . ?
F11 P1 F3 101(2) . . ?
F11 P1 F5 86.7(12) . . ?
F4 P1 F2 89.4(12) . . ?
F4 P1 F3 79.4(19) . . ?
F4 P1 F6 108(2) . . ?
F4 P1 F11 94.3(13) . . ?
F4 P1 F5 159(2) . . ?
F5 P1 F2 92.4(14) . . ?
F5 P1 F3 79.9(18) . . ?
Co1 N2 H2 107.9 . . ?
C9 N2 Co1 114.6(6) . . ?
C9 N2 H2 107.9 . . ?
C13 N2 Co1 104.9(6) . . ?
C13 N2 H2 107.9 . . ?
C13 N2 C9 113.3(8) . . ?
C11 O6 Co1 117.2(6) . . ?
Co1 N7 H7 106.7 . . ?
C16 N7 Co1 104.7(7) . . ?
C16 N7 H7 106.7 . . ?
C16 N7 C1G 113.1(10) . . ?
C1G N7 Co1 118.1(7) . . ?
C1G N7 H7 106.7 . . ?
Cr2 N8 H8 107.6 . . ?
C15 N8 Cr2 115.8(8) . . ?
C15 N8 H8 107.6 . . ?
C15 N8 C1H 113.7(12) . . ?
C1H N8 Cr2 104.1(7) . . ?
C1H N8 H8 107.6 . . ?
Cr2 N12 H12 106.8 . . ?
C14 N12 Cr2 104.2(7) . . ?
C14 N12 H12 106.8 . . ?
C14 N12 C1J 113.1(11) . . ?
C1J N12 Cr2 118.5(7) . . ?
C1J N12 H12 106.8 . . ?
Co1 N3 H3 104.5 . . ?
C1 N3 Co1 121.4(7) . . ?
C1 N3 H3 104.5 . . ?
C1L N3 Co1 104.6(8) . . ?
C1L N3 H3 104.5 . . ?
C1L N3 C1 115.6(10) . . ?
O2 C31 C30 115.3(8) . . ?
O2 C31 C28 124.1(9) . . ?
C28 C31 C30 120.6(8) . . ?
O1 C30 C31 114.3(8) . . ?
O1 C30 C12 124.7(9) . . ?
C12 C30 C31 121.0(8) . . ?
Co1 N4 H4 105.6 . . ?
C1K N4 Co1 120.0(8) . . ?
C1K N4 H4 105.6 . . ?
C1M N4 Co1 105.0(7) . . ?
C1M N4 H4 105.6 . . ?
C1M N4 C1K 113.9(9) . . ?
N3 C1 C6 107.7(9) . . ?
N3 C1 C1C 109.0(10) . . ?
N3 C1 C1R 111.5(12) . . ?
C1C C1 C6 109.5(11) . . ?
C1R C1 C6 107.6(11) . . ?
C1R C1 C1C 111.5(12) . . ?
C1 C6 H6A 107.4 . . ?
C1 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
C9 C6 C1 119.7(9) . . ?
C9 C6 H6A 107.4 . . ?
C9 C6 H6B 107.4 . . ?
C31 C28 H28 121.1 . . ?
C11 C28 C31 117.7(9) . . ?
C11 C28 H28 121.1 . . ?
O3 C29 C11 114.9(8) . . ?
O3 C29 C12 124.5(8) . . ?
C12 C29 C11 120.6(8) . . ?
N2 C9 C6 110.6(8) . . ?
N2 C9 H9 108.4 . . ?
N2 C9 C1Y 111.1(10) . . ?
C6 C9 H9 108.4 . . ?
C6 C9 C1Y 109.8(10) . . ?
C1Y C9 H9 108.4 . . ?
O6 C11 C28 125.5(9) . . ?
O6 C11 C29 113.8(8) . . ?
C28 C11 C29 120.7(8) . . ?
Cr2 N10 H10 105.1 . . ?
C17 N10 Cr2 104.5(8) . . ?
C17 N10 H10 105.1 . . ?
C10 N10 Cr2 122.6(10) . . ?
C10 N10 H10 105.1 . . ?
C10 N10 C17 113.1(11) . . ?
C30 C12 C29 118.9(8) . . ?
C30 C12 H12A 120.6 . . ?
C29 C12 H12A 120.6 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 C1M 110.7(9) . . ?
H13A C13 H13B 108.1 . . ?
C1M C13 H13A 109.5 . . ?
C1M C13 H13B 109.5 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
N12 C14 C17 110.6(11) . . ?
H14A C14 H14B 108.1 . . ?
C17 C14 H14A 109.5 . . ?
C17 C14 H14B 109.5 . . ?
N8 C15 H15 108.1 . . ?
N8 C15 C1Q 110.6(14) . . ?
C1N C15 N8 113.9(14) . . ?
C1N C15 H15 108.1 . . ?
C1N C15 C1Q 107.9(15) . . ?
C1Q C15 H15 108.1 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 C1L 110.7(10) . . ?
H16A C16 H16B 108.1 . . ?
C1L C16 H16A 109.5 . . ?
C1L C16 H16B 109.5 . . ?
N10 C17 C14 109.2(12) . . ?
N10 C17 H17A 109.8 . . ?
N10 C17 H17B 109.8 . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N11 C18 H18A 109.4 . . ?
N11 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C1H C18 N11 111.0(12) . . ?
C1H C18 H18A 109.4 . . ?
C1H C18 H18B 109.4 . . ?
C1 C1C H1CA 109.5 . . ?
C1 C1C H1CB 109.5 . . ?
C1 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1K C1D H1DA 109.5 . . ?
C1K C1D H1DB 109.5 . . ?
C1K C1D H1DC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1G C1E H1EA 109.5 . . ?
C1G C1E H1EB 109.5 . . ?
C1G C1E H1EC 109.5 . . ?
N7 C1G C1E 110.1(10) . . ?
N7 C1G H1G 108.1 . . ?
C1E C1G H1G 108.1 . . ?
C1T C1G N7 111.5(10) . . ?
C1T C1G C1E 110.8(12) . . ?
C1T C1G H1G 108.1 . . ?
N8 C1H H1HA 110.0 . . ?
N8 C1H H1HB 110.0 . . ?
C18 C1H N8 108.3(13) . . ?
C18 C1H H1HA 110.0 . . ?
C18 C1H H1HB 110.0 . . ?
H1HA C1H H1HB 108.4 . . ?
N12 C1J H1J 107.3 . . ?
N12 C1J C1S 113.6(11) . . ?
N12 C1J C1W 111.3(11) . . ?
C1S C1J H1J 107.3 . . ?
C1S C1J C1W 109.7(13) . . ?
C1W C1J H1J 107.3 . . ?
N4 C1K C1D 111.3(12) . . ?
N4 C1K C1T 109.3(9) . . ?
N4 C1K C1U 107.6(9) . . ?
C1D C1K C1U 108.6(12) . . ?
C1T C1K C1D 108.7(11) . . ?
C1T C1K C1U 111.4(12) . . ?
N3 C1L C16 111.7(11) . . ?
N3 C1L H1LA 109.3 . . ?
N3 C1L H1LB 109.3 . . ?
C16 C1L H1LA 109.3 . . ?
C16 C1L H1LB 109.3 . . ?
H1LA C1L H1LB 107.9 . . ?
N4 C1M C13 109.7(10) . . ?
N4 C1M H1MA 109.7 . . ?
N4 C1M H1MB 109.7 . . ?
C13 C1M H1MA 109.7 . . ?
C13 C1M H1MB 109.7 . . ?
H1MA C1M H1MB 108.2 . . ?
C15 C1N H1NA 107.4 . . ?
C15 C1N H1NB 107.4 . . ?
C15 C1N C10 119.7(13) . . ?
H1NA C1N H1NB 106.9 . . ?
C10 C1N H1NA 107.4 . . ?
C10 C1N H1NB 107.4 . . ?
N11 C1O C1P 107.4(11) . . ?
N11 C1O C1S 110.0(10) . . ?
N11 C1O C2 112.2(13) . . ?
C1P C1O C1S 111.3(13) . . ?
C1P C1O C2 107.5(13) . . ?
C2 C1O C1S 108.5(12) . . ?
C1O C1P H1PA 109.5 . . ?
C1O C1P H1PB 109.5 . . ?
C1O C1P H1PC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C15 C1Q H1QA 109.5 . . ?
C15 C1Q H1QB 109.5 . . ?
C15 C1Q H1QC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C1 C1R H1RA 109.5 . . ?
C1 C1R H1RB 109.5 . . ?
C1 C1R H1RC 109.5 . . ?
H1RA C1R H1RB 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
C1J C1S C1O 119.1(10) . . ?
C1J C1S H1SA 107.6 . . ?
C1J C1S H1SB 107.6 . . ?
C1O C1S H1SA 107.6 . . ?
C1O C1S H1SB 107.6 . . ?
H1SA C1S H1SB 107.0 . . ?
C1G C1T C1K 121.0(11) . . ?
C1G C1T H1TA 107.1 . . ?
C1G C1T H1TB 107.1 . . ?
C1K C1T H1TA 107.1 . . ?
C1K C1T H1TB 107.1 . . ?
H1TA C1T H1TB 106.8 . . ?
C1K C1U H1UA 109.5 . . ?
C1K C1U H1UB 109.5 . . ?
C1K C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C1J C1W H1WA 109.5 . . ?
C1J C1W H1WB 109.5 . . ?
C1J C1W H1WC 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
C9 C1Y H1YA 109.5 . . ?
C9 C1Y H1YB 109.5 . . ?
C9 C1Y H1YC 109.5 . . ?
H1YA C1Y H1YB 109.5 . . ?
H1YA C1Y H1YC 109.5 . . ?
H1YB C1Y H1YC 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C7 H7A 109.5 . . ?
C10 C7 H7B 109.5 . . ?
C10 C7 H7C 109.5 . . ?
N10 C10 C1N 108.6(12) . . ?
N10 C10 C5 107.6(16) . . ?
N10 C10 C7 106.9(12) . . ?
C1N C10 C5 113.9(16) . . ?
C7 C10 C1N 113.4(15) . . ?
C7 C10 C5 106.0(14) . . ?
C1O C2 H2A 109.5 . . ?
C1O C2 H2B 109.5 . . ?
C1O C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C29 C11 0.1(12) . . . . ?
Co1 O3 C29 C12 -179.0(9) . . . . ?
Co1 N2 C9 C6 -64.2(9) . . . . ?
Co1 N2 C9 C1Y 173.6(8) . . . . ?
Co1 N2 C13 C1M 45.3(10) . . . . ?
Co1 O6 C11 C28 -174.3(10) . . . . ?
Co1 O6 C11 C29 5.5(12) . . . . ?
Co1 N7 C16 C1L 45.3(11) . . . . ?
Co1 N7 C1G C1E -179.7(9) . . . . ?
Co1 N7 C1G C1T -56.4(11) . . . . ?
Co1 N3 C1 C6 48.5(11) . . . . ?
Co1 N3 C1 C1C -70.2(11) . . . . ?
Co1 N3 C1 C1R 166.3(9) . . . . ?
Co1 N3 C1L C16 34.0(11) . . . . ?
Co1 N4 C1K C1D 171.8(8) . . . . ?
Co1 N4 C1K C1T 51.7(12) . . . . ?
Co1 N4 C1K C1U -69.4(12) . . . . ?
Co1 N4 C1M C13 37.8(11) . . . . ?
Cr2 O1 C30 C31 3.0(11) . . . . ?
Cr2 O1 C30 C12 -176.0(9) . . . . ?
Cr2 O2 C31 C30 2.5(12) . . . . ?
Cr2 O2 C31 C28 -176.1(10) . . . . ?
Cr2 N11 C18 C1H 38.2(15) . . . . ?
Cr2 N11 C1O C1P -70.7(13) . . . . ?
Cr2 N11 C1O C1S 50.5(13) . . . . ?
Cr2 N11 C1O C2 171.4(9) . . . . ?
Cr2 N8 C15 C1N -60.7(14) . . . . ?
Cr2 N8 C15 C1Q 177.6(12) . . . . ?
Cr2 N8 C1H C18 46.8(12) . . . . ?
Cr2 N12 C14 C17 46.9(10) . . . . ?
Cr2 N12 C1J C1S -56.7(12) . . . . ?
Cr2 N12 C1J C1W 178.9(11) . . . . ?
Cr2 N10 C17 C14 34.6(14) . . . . ?
Cr2 N10 C10 C1N 48.1(15) . . . . ?
Cr2 N10 C10 C5 171.8(11) . . . . ?
Cr2 N10 C10 C7 -74.6(15) . . . . ?
O1 C30 C12 C29 179.0(10) . . . . ?
O2 C31 C30 O1 -3.7(14) . . . . ?
O2 C31 C30 C12 175.3(10) . . . . ?
O2 C31 C28 C11 -175.2(11) . . . . ?
O3 C29 C11 O6 -3.7(14) . . . . ?
O3 C29 C11 C28 176.1(11) . . . . ?
O3 C29 C12 C30 -175.9(11) . . . . ?
N11 C18 C1H N8 -59.5(17) . . . . ?
N11 C1O C1S C1J -62.5(16) . . . . ?
N2 C13 C1M N4 -58.5(13) . . . . ?
N7 C16 C1L N3 -56.4(14) . . . . ?
N7 C1G C1T C1K 70.0(14) . . . . ?
N8 C15 C1N C10 73.1(19) . . . . ?
N12 C14 C17 N10 -57.8(15) . . . . ?
N12 C1J C1S C1O 67.9(15) . . . . ?
N3 C1 C6 C9 -65.2(14) . . . . ?
C31 C30 C12 C29 0.0(17) . . . . ?
C31 C28 C11 O6 178.7(11) . . . . ?
C31 C28 C11 C29 -1.1(17) . . . . ?
C30 C31 C28 C11 6.2(17) . . . . ?
N4 C1K C1T C1G -66.9(15) . . . . ?
C1 N3 C1L C16 170.2(10) . . . . ?
C1 C6 C9 N2 76.3(13) . . . . ?
C1 C6 C9 C1Y -160.7(11) . . . . ?
C28 C31 C30 O1 175.0(10) . . . . ?
C28 C31 C30 C12 -5.9(16) . . . . ?
C9 N2 C13 C1M 171.1(9) . . . . ?
C11 C29 C12 C30 5.1(17) . . . . ?
C12 C29 C11 O6 175.4(11) . . . . ?
C12 C29 C11 C28 -4.7(16) . . . . ?
C13 N2 C9 C6 175.4(9) . . . . ?
C13 N2 C9 C1Y 53.2(12) . . . . ?
C14 N12 C1J C1S -179.0(9) . . . . ?
C14 N12 C1J C1W 56.6(15) . . . . ?
C15 N8 C1H C18 173.7(12) . . . . ?
C15 C1N C10 N10 -63(2) . . . . ?
C15 C1N C10 C5 176.8(16) . . . . ?
C15 C1N C10 C7 55(2) . . . . ?
C16 N7 C1G C1E 57.5(13) . . . . ?
C16 N7 C1G C1T -179.1(10) . . . . ?
C17 N10 C10 C1N -78.4(16) . . . . ?
C17 N10 C10 C5 45.3(17) . . . . ?
C17 N10 C10 C7 158.9(14) . . . . ?
C18 N11 C1O C1P 163.1(13) . . . . ?
C18 N11 C1O C1S -75.6(15) . . . . ?
C18 N11 C1O C2 45.2(16) . . . . ?
C1C C1 C6 C9 53.2(14) . . . . ?
C1D C1K C1T C1G 171.5(12) . . . . ?
C1E C1G C1T C1K -167.1(11) . . . . ?
C1G N7 C16 C1L 175.3(9) . . . . ?
C1H N8 C15 C1N 178.8(12) . . . . ?
C1H N8 C15 C1Q 57.1(16) . . . . ?
C1J N12 C14 C17 176.9(11) . . . . ?
C1K N4 C1M C13 171.0(10) . . . . ?
C1L N3 C1 C6 -79.7(12) . . . . ?
C1L N3 C1 C1C 161.6(10) . . . . ?
C1L N3 C1 C1R 38.0(14) . . . . ?
C1M N4 C1K C1D 46.3(13) . . . . ?
C1M N4 C1K C1T -73.8(14) . . . . ?
C1M N4 C1K C1U 165.1(12) . . . . ?
C1O N11 C18 C1H 173.0(13) . . . . ?
C1P C1O C1S C1J 56.4(16) . . . . ?
C1Q C15 C1N C10 -163.7(15) . . . . ?
C1R C1 C6 C9 174.6(12) . . . . ?
C1U C1K C1T C1G 51.9(16) . . . . ?
C1W C1J C1S C1O -166.9(12) . . . . ?
C10 N10 C17 C14 170.2(13) . . . . ?
C2 C1O C1S C1J 174.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.932
_oxdiff_exptl_absorpt_empirical_full_min 0.293
####################################################################### 
# 
# 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_200k-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2320506'
loop_
_audit_author_name
_audit_author_address
'ZHENG WENWEI'
;Kyushu university
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.42 H78 Co Cr F18 N8 O7 P3'
_chemical_formula_weight         1309.90

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'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.3993(2)
_cell_length_b                   18.9744(4)
_cell_length_c                   16.0926(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.051(2)
_cell_angle_gamma                90
_cell_volume                     2870.05(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13742
_cell_measurement_theta_min      2.4040
_cell_measurement_theta_max      31.6930

_exptl_crystal_description       prism
_exptl_crystal_colour            reddish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1357
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33279
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         31.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             14724
_reflns_number_gt                11676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.681
_reflns_Friedel_fraction_full    0.952

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0715P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.038(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14724
_refine_ls_number_parameters     716
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.004
_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
Cr1 Cr 0.96761(6) 0.58312(3) 0.82752(3) 0.01811(12) Uani 1 1 d . . . . .
Co2 Co 0.57586(5) 0.50343(3) 0.40800(3) 0.02994(15) Uani 1 1 d . . . . .
P3 P 0.56702(14) 0.35087(7) 0.05099(9) 0.0428(3) Uani 1 1 d . . . . .
P10 P 0.19402(16) 0.64731(8) 0.11278(9) 0.0491(4) Uani 1 1 d . . . . .
P17 P 0.92158(17) 0.24091(9) 0.45682(10) 0.0526(4) Uani 1 1 d . . . . .
O30 O 0.7712(3) 0.57397(16) 0.78373(17) 0.0270(6) Uani 1 1 d . . . . .
O32 O 1.0126(3) 0.55868(16) 0.71127(18) 0.0267(6) Uani 1 1 d . . . . .
O33 O 0.7755(3) 0.50071(19) 0.46199(18) 0.0330(7) Uani 1 1 d . . . . .
O31 O 0.5370(3) 0.5386(2) 0.52783(19) 0.0390(8) Uani 1 1 d . . . . .
N44 N 0.6688(4) 0.47373(18) 0.2939(2) 0.0257(7) Uani 1 1 d . . . . .
H H 0.592326 0.472194 0.250738 0.031 Uiso 1 1 calc R U . . .
N57 N 0.8743(4) 0.60779(18) 0.9415(2) 0.0243(7) Uani 1 1 d . . . . .
HA H 0.952244 0.618454 0.981913 0.029 Uiso 1 1 calc R U . . .
N47 N 0.5610(4) 0.3905(2) 0.4283(2) 0.0349(9) Uani 1 1 d . . . . .
HB H 0.639943 0.378566 0.467569 0.042 Uiso 1 1 calc R U . . .
F7 F 0.5887(4) 0.4313(2) 0.0326(3) 0.0886(15) Uani 1 1 d . . . . .
N64 N 1.1837(4) 0.5899(2) 0.8581(2) 0.0303(7) Uani 1 1 d . . . . .
HC H 1.190055 0.602660 0.918300 0.036 Uiso 1 1 calc R U . . .
N37 N 0.3582(4) 0.5079(2) 0.3783(2) 0.0347(8) Uani 1 1 d . . . . .
HD H 0.349428 0.495037 0.318279 0.042 Uiso 1 1 calc R U . . .
N60 N 0.9601(4) 0.47706(19) 0.8700(2) 0.0310(8) Uani 1 1 d . . . . .
HE H 0.879595 0.454842 0.838822 0.037 Uiso 1 1 calc R U . . .
N67 N 0.9877(4) 0.69193(19) 0.7973(2) 0.0273(7) Uani 1 1 d . . . . .
HF H 0.987488 0.693739 0.735234 0.033 Uiso 1 1 calc R U . . .
N40 N 0.5762(4) 0.6145(2) 0.3694(2) 0.0341(8) Uani 1 1 d . . . . .
HG H 0.580595 0.642332 0.422118 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7843(4) 0.5216(2) 0.2638(2) 0.0265(8) Uani 1 1 d . . . . .
HH H 0.854755 0.527739 0.309862 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6440(4) 0.5404(2) 0.5766(3) 0.0289(9) Uani 1 1 d . . . . .
C25 C 0.9046(4) 0.5473(2) 0.6639(2) 0.0246(8) Uani 1 1 d . . . . .
C26 C 0.9111(4) 0.5256(2) 0.5827(3) 0.0293(9) Uani 1 1 d . . . . .
HI H 0.999874 0.514329 0.557927 0.035 Uiso 1 1 calc R U . . .
F5 F 0.4002(4) 0.3646(2) 0.0523(3) 0.0828(13) Uani 1 1 d . . . . .
F4 F 0.5433(5) 0.2700(2) 0.0706(3) 0.0829(13) Uani 1 1 d . . . . .
C24 C 0.7635(4) 0.5597(2) 0.7053(2) 0.0236(8) Uani 1 1 d . . . . .
C27 C 0.7850(4) 0.5204(2) 0.5370(2) 0.0266(8) Uani 1 1 d . . . . .
F21 F 1.0288(5) 0.2797(2) 0.5165(3) 0.0862(13) Uani 1 1 d . . . . .
C55 C 0.8447(5) 0.7353(2) 0.9162(3) 0.0325(9) Uani 1 1 d . . . . .
HJ H 0.935582 0.738580 0.947177 0.039 Uiso 1 1 calc R U . . .
HK H 0.784978 0.775483 0.934274 0.039 Uiso 1 1 calc R U . . .
C59 C 0.9108(5) 0.4814(2) 0.9578(3) 0.0348(10) Uani 1 1 d . . . . .
HL H 0.993345 0.489537 0.994905 0.042 Uiso 1 1 calc R U . . .
HM H 0.865629 0.436332 0.974094 0.042 Uiso 1 1 calc R U . . .
C73 C 0.7470(5) 0.7375(3) 0.7691(3) 0.0386(10) Uani 1 1 d . . . . .
HN H 0.773006 0.746870 0.711192 0.058 Uiso 1 1 calc R U . . .
HO H 0.673888 0.771076 0.786793 0.058 Uiso 1 1 calc R U . . .
HP H 0.709964 0.689378 0.773916 0.058 Uiso 1 1 calc R U . . .
F9 F 0.7332(4) 0.3394(2) 0.0517(4) 0.1069(19) Uani 1 1 d . . . . .
C56 C 0.7710(4) 0.6682(2) 0.9429(3) 0.0300(9) Uani 1 1 d . . . . .
HQ H 0.692723 0.657948 0.902587 0.036 Uiso 1 1 calc R U . . .
F6 F 0.5702(7) 0.3665(3) 0.1478(3) 0.1116(19) Uani 1 1 d . . . . .
F19 F 1.0569(6) 0.2027(3) 0.4166(4) 0.1145(19) Uani 1 1 d . . . . .
F18 F 0.9061(5) 0.1804(3) 0.5200(4) 0.135(3) Uani 1 1 d . . . . .
F14 F 0.2106(8) 0.6780(3) 0.0229(3) 0.124(2) Uani 1 1 d . . . . .
C62 C 1.2208(5) 0.4628(3) 0.8901(3) 0.0436(12) Uani 1 1 d . . . . .
HR H 1.204572 0.476704 0.948589 0.052 Uiso 1 1 calc R U . . .
HS H 1.296783 0.426618 0.890371 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6917(6) 0.6443(2) 0.3151(3) 0.0412(11) Uani 1 1 d . . . . .
F12 F 0.1595(7) 0.5737(3) 0.0679(3) 0.1135(19) Uani 1 1 d . . . . .
O75 O 0.3630(7) 0.4726(3) 0.1972(3) 0.0800(16) Uani 1 1 d D . . . .
HT H 0.278(5) 0.458(5) 0.189(6) 0.120 Uiso 1 1 d D U . . .
HU H 0.379(10) 0.505(4) 0.161(5) 0.120 Uiso 1 1 d D U . . .
C61 C 1.0848(5) 0.4275(2) 0.8587(3) 0.0429(11) Uani 1 1 d . . . . .
C58 C 0.8060(5) 0.5405(2) 0.9672(3) 0.0323(9) Uani 1 1 d . . . . .
HV H 0.721295 0.531367 0.932213 0.039 Uiso 1 1 calc R U . . .
HW H 0.774633 0.543845 1.025806 0.039 Uiso 1 1 calc R U . . .
C71 C 0.7051(6) 0.6781(3) 1.0300(3) 0.0427(11) Uani 1 1 d . . . . .
HX H 0.662294 0.633599 1.048259 0.064 Uiso 1 1 calc R U . . .
HY H 0.631681 0.714693 1.027573 0.064 Uiso 1 1 calc R U . . .
HZ H 0.779404 0.692164 1.069355 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7232(5) 0.5937(2) 0.2427(3) 0.0348(10) Uani 1 1 d . . . . .
H1 H 0.633577 0.586270 0.211600 0.042 Uiso 1 1 calc R U . . .
H2 H 0.790527 0.617453 0.204679 0.042 Uiso 1 1 calc R U . . .
C66 C 1.1361(5) 0.7123(2) 0.8225(3) 0.0365(10) Uani 1 1 d . . . . .
H3 H 1.168137 0.753042 0.788875 0.044 Uiso 1 1 calc R U . . .
H4 H 1.137138 0.726409 0.881682 0.044 Uiso 1 1 calc R U . . .
F11 F 0.3544(5) 0.6267(4) 0.1171(4) 0.125(2) Uani 1 1 d . . . . .
C29 C 0.6376(4) 0.5577(3) 0.6607(3) 0.0322(9) Uani 1 1 d . . . . .
H5 H 0.549217 0.567741 0.686696 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8624(5) 0.4910(3) 0.1889(3) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.913858 0.448380 0.205705 0.059 Uiso 1 1 calc R U . . .
H7 H 0.929997 0.525813 0.167440 0.059 Uiso 1 1 calc R U . . .
H8 H 0.793370 0.479060 0.145407 0.059 Uiso 1 1 calc R U . . .
C54 C 0.8778(5) 0.7454(2) 0.8241(3) 0.0339(9) Uani 1 1 d . . . . .
C65 C 1.2348(5) 0.6516(3) 0.8095(3) 0.0361(10) Uani 1 1 d . . . . .
H9 H 1.238679 0.639420 0.749771 0.043 Uiso 1 1 calc R U . . .
H10 H 1.331933 0.664660 0.827832 0.043 Uiso 1 1 calc R U . . .
F16 F 0.1755(5) 0.6114(3) 0.2002(2) 0.0890(14) Uani 1 1 d . . . . .
C45 C 0.7188(4) 0.4011(2) 0.3088(3) 0.0324(9) Uani 1 1 d . . . . .
H11 H 0.802129 0.401891 0.346452 0.039 Uiso 1 1 calc R U . . .
H12 H 0.748349 0.379436 0.255618 0.039 Uiso 1 1 calc R U . . .
C63 C 1.2779(5) 0.5267(3) 0.8445(3) 0.0387(11) Uani 1 1 d . . . . .
H13 H 1.279569 0.515946 0.783648 0.046 Uiso 1 1 calc R U . . .
F8 F 0.5533(7) 0.3341(4) -0.0437(3) 0.121(2) Uani 1 1 d . . . . .
C70 C 1.0615(7) 0.3592(3) 0.9100(4) 0.0597(16) Uani 1 1 d . . . . .
H14 H 1.066567 0.370276 0.969422 0.090 Uiso 1 1 calc R U . . .
H15 H 1.135505 0.324816 0.896007 0.090 Uiso 1 1 calc R U . . .
H16 H 0.967820 0.339403 0.896998 0.090 Uiso 1 1 calc R U . . .
F23 F 0.9436(7) 0.3026(3) 0.3904(3) 0.119(2) Uani 1 1 d . . . . .
F20 F 0.7955(6) 0.2853(4) 0.4925(3) 0.137(3) Uani 1 1 d . . . . .
C38 C 0.3215(5) 0.5843(3) 0.3851(3) 0.0480(13) Uani 1 1 d . . . . .
H17 H 0.323680 0.599206 0.444004 0.058 Uiso 1 1 calc R U . . .
H18 H 0.224478 0.592653 0.363108 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6501(8) 0.7162(3) 0.2768(4) 0.0607(16) Uani 1 1 d . . . . .
H19 H 0.572095 0.709486 0.237154 0.091 Uiso 1 1 calc R U . . .
H20 H 0.732387 0.736395 0.248079 0.091 Uiso 1 1 calc R U . . .
H21 H 0.619353 0.748275 0.321058 0.091 Uiso 1 1 calc R U . . .
C46 C 0.6021(5) 0.3586(2) 0.3469(3) 0.0366(10) Uani 1 1 d . . . . .
H22 H 0.634686 0.309535 0.355509 0.044 Uiso 1 1 calc R U . . .
H23 H 0.518822 0.357709 0.309269 0.044 Uiso 1 1 calc R U . . .
C72 C 1.4299(5) 0.5411(4) 0.8730(4) 0.0550(15) Uani 1 1 d . . . . .
H24 H 1.465719 0.583656 0.845513 0.082 Uiso 1 1 calc R U . . .
H25 H 1.490507 0.500933 0.858425 0.082 Uiso 1 1 calc R U . . .
H26 H 1.431295 0.547981 0.933335 0.082 Uiso 1 1 calc R U . . .
F22 F 0.8191(7) 0.2068(4) 0.3935(4) 0.140(3) Uani 1 1 d . . . . .
C68 C 0.9337(6) 0.8215(3) 0.8115(4) 0.0470(12) Uani 1 1 d . . . . .
H27 H 0.976239 0.825736 0.756097 0.056 Uiso 1 1 calc R U . . .
H28 H 1.005627 0.832129 0.853774 0.056 Uiso 1 1 calc R U . . .
H29 H 0.854561 0.854897 0.816501 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4286(5) 0.3578(3) 0.4653(3) 0.0465(13) Uani 1 1 d . . . . .
C35 C 0.2965(5) 0.3852(3) 0.4194(3) 0.0446(12) Uani 1 1 d . . . . .
H30 H 0.308534 0.373667 0.359878 0.054 Uiso 1 1 calc R U . . .
H31 H 0.214008 0.357640 0.439585 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8235(6) 0.6550(3) 0.3688(4) 0.0487(13) Uani 1 1 d . . . . .
H32 H 0.804313 0.691360 0.410645 0.073 Uiso 1 1 calc R U . . .
H33 H 0.903219 0.669943 0.333791 0.073 Uiso 1 1 calc R U . . .
H34 H 0.847745 0.610678 0.396663 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4285(5) 0.6262(3) 0.3356(4) 0.0462(13) Uani 1 1 d . . . . .
H35 H 0.424941 0.611520 0.276574 0.055 Uiso 1 1 calc R U . . .
H36 H 0.404570 0.676953 0.338456 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2562(5) 0.4622(3) 0.4247(3) 0.0438(12) Uani 1 1 d . . . . .
H37 H 0.258177 0.476570 0.484453 0.053 Uiso 1 1 calc R U . . .
F13 F 0.2320(9) 0.7186(3) 0.1524(4) 0.148(3) Uani 1 1 d . . . . .
C48 C 0.4241(7) 0.3789(4) 0.5575(4) 0.0659(19) Uani 1 1 d . . . . .
H38 H 0.507660 0.359638 0.586029 0.099 Uiso 1 1 calc R U . . .
H39 H 0.337475 0.359985 0.583007 0.099 Uiso 1 1 calc R U . . .
H40 H 0.424282 0.430347 0.562174 0.099 Uiso 1 1 calc R U . . .
C69 C 1.0965(6) 0.4077(3) 0.7662(4) 0.0513(13) Uani 1 1 d . . . . .
H41 H 1.012979 0.380031 0.749782 0.077 Uiso 1 1 calc R U . . .
H42 H 1.182760 0.379668 0.757320 0.077 Uiso 1 1 calc R U . . .
H43 H 1.101181 0.450680 0.732610 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1049(5) 0.4719(4) 0.3924(4) 0.0651(19) Uani 1 1 d . . . . .
H44 H 0.076149 0.521196 0.399226 0.098 Uiso 1 1 calc R U . . .
H45 H 0.040101 0.441461 0.423856 0.098 Uiso 1 1 calc R U . . .
H46 H 0.101077 0.459187 0.333422 0.098 Uiso 1 1 calc R U . . .
F15 F 0.0293(6) 0.6598(4) 0.1089(4) 0.139(3) Uani 1 1 d . . . . .
C50 C 0.4309(6) 0.2772(4) 0.4605(4) 0.0626(18) Uani 1 1 d . . . . .
H47 H 0.417475 0.262302 0.402698 0.094 Uiso 1 1 calc R U . . .
H48 H 0.354097 0.257924 0.494819 0.094 Uiso 1 1 calc R U . . .
H49 H 0.522624 0.259714 0.480908 0.094 Uiso 1 1 calc R U . . .
O76 O 0.7743(15) 0.2930(5) -0.3124(6) 0.163(4) Uani 1 1 d G . . . .
H76A H 0.773439 0.256125 -0.280361 0.245 Uiso 1 1 d G U . . .
H76B H 0.785649 0.276031 -0.362232 0.245 Uiso 1 1 d G U . . .
O1 O 0.7064(6) 0.3976(3) 0.8104(4) 0.0848(16) Uani 0.42(5) 1 d . . P A 1
C1 C 0.659(5) 0.365(3) 0.762(3) 0.20(3) Uani 0.42(5) 1 d . U P A 1
O1A O 0.7064(6) 0.3976(3) 0.8104(4) 0.0848(16) Uani 0.58(5) 1 d . . P A 2


_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
Cr1 O32 1.973(3) . ?
Cr1 O30 1.983(3) . ?
Cr1 N57 2.087(3) . ?
Cr1 N64 2.094(3) . ?
Cr1 N60 2.126(4) . ?
Cr1 N67 2.129(4) . ?
Co2 O33 2.067(3) . ?
Co2 O31 2.073(3) . ?
Co2 N37 2.103(3) . ?
Co2 N44 2.111(3) . ?
Co2 N47 2.173(4) . ?
Co2 N40 2.198(4) . ?
P3 F8 1.561(5) . ?
P3 F7 1.568(4) . ?
P3 F9 1.577(4) . ?
P3 F4 1.582(4) . ?
P3 F6 1.587(5) . ?
P3 F5 1.590(4) . ?
P10 F13 1.538(5) . ?
P10 F11 1.559(5) . ?
P10 F14 1.567(5) . ?
P10 F15 1.568(5) . ?
P10 F16 1.573(4) . ?
P10 F12 1.605(5) . ?
P17 F18 1.541(5) . ?
P17 F22 1.544(5) . ?
P17 F20 1.564(5) . ?
P17 F21 1.574(4) . ?
P17 F23 1.598(5) . ?
P17 F19 1.601(5) . ?
O30 C24 1.293(5) . ?
O32 C25 1.287(5) . ?
O33 C27 1.268(5) . ?
O31 C28 1.276(5) . ?
N44 C45 1.475(5) . ?
N44 C43 1.496(5) . ?
N44 H 1.0000 . ?
N57 C58 1.488(5) . ?
N57 C56 1.502(5) . ?
N57 HA 1.0000 . ?
N47 C46 1.494(6) . ?
N47 C34 1.512(6) . ?
N47 HB 1.0000 . ?
N64 C65 1.488(6) . ?
N64 C63 1.506(6) . ?
N64 HC 1.0000 . ?
N37 C36 1.492(7) . ?
N37 C38 1.494(7) . ?
N37 HD 1.0000 . ?
N60 C59 1.491(6) . ?
N60 C61 1.514(6) . ?
N60 HE 1.0000 . ?
N67 C66 1.503(6) . ?
N67 C54 1.511(6) . ?
N67 HF 1.0000 . ?
N40 C41 1.504(7) . ?
N40 C39 1.507(6) . ?
N40 HG 1.0000 . ?
C43 C42 1.520(6) . ?
C43 C49 1.528(6) . ?
C43 HH 1.0000 . ?
C28 C29 1.394(6) . ?
C28 C27 1.519(6) . ?
C25 C26 1.370(6) . ?
C25 C24 1.504(5) . ?
C26 C27 1.397(6) . ?
C26 HI 0.9500 . ?
C24 C29 1.384(6) . ?
C55 C56 1.513(6) . ?
C55 C54 1.527(6) . ?
C55 HJ 0.9900 . ?
C55 HK 0.9900 . ?
C59 C58 1.501(7) . ?
C59 HL 0.9900 . ?
C59 HM 0.9900 . ?
C73 C54 1.521(7) . ?
C73 HN 0.9800 . ?
C73 HO 0.9800 . ?
C73 HP 0.9800 . ?
C56 C71 1.544(6) . ?
C56 HQ 1.0000 . ?
C62 C63 1.517(7) . ?
C62 C61 1.529(7) . ?
C62 HR 0.9900 . ?
C62 HS 0.9900 . ?
C41 C51 1.524(7) . ?
C41 C42 1.539(7) . ?
C41 C53 1.546(7) . ?
O75 HT 0.86(3) . ?
O75 HU 0.85(3) . ?
C61 C69 1.540(8) . ?
C61 C70 1.552(7) . ?
C58 HV 0.9900 . ?
C58 HW 0.9900 . ?
C71 HX 0.9800 . ?
C71 HY 0.9800 . ?
C71 HZ 0.9800 . ?
C42 H1 0.9900 . ?
C42 H2 0.9900 . ?
C66 C65 1.494(7) . ?
C66 H3 0.9900 . ?
C66 H4 0.9900 . ?
C29 H5 0.9500 . ?
C49 H6 0.9800 . ?
C49 H7 0.9800 . ?
C49 H8 0.9800 . ?
C54 C68 1.551(7) . ?
C65 H9 0.9900 . ?
C65 H10 0.9900 . ?
C45 C46 1.493(6) . ?
C45 H11 0.9900 . ?
C45 H12 0.9900 . ?
C63 C72 1.525(7) . ?
C63 H13 1.0000 . ?
C70 H14 0.9800 . ?
C70 H15 0.9800 . ?
C70 H16 0.9800 . ?
C38 C39 1.510(8) . ?
C38 H17 0.9900 . ?
C38 H18 0.9900 . ?
C53 H19 0.9800 . ?
C53 H20 0.9800 . ?
C53 H21 0.9800 . ?
C46 H22 0.9900 . ?
C46 H23 0.9900 . ?
C72 H24 0.9800 . ?
C72 H25 0.9800 . ?
C72 H26 0.9800 . ?
C68 H27 0.9800 . ?
C68 H28 0.9800 . ?
C68 H29 0.9800 . ?
C34 C50 1.532(9) . ?
C34 C35 1.535(7) . ?
C34 C48 1.537(8) . ?
C35 C36 1.512(8) . ?
C35 H30 0.9900 . ?
C35 H31 0.9900 . ?
C51 H32 0.9800 . ?
C51 H33 0.9800 . ?
C51 H34 0.9800 . ?
C39 H35 0.9900 . ?
C39 H36 0.9900 . ?
C36 C52 1.525(7) . ?
C36 H37 1.0000 . ?
C48 H38 0.9800 . ?
C48 H39 0.9800 . ?
C48 H40 0.9800 . ?
C69 H41 0.9800 . ?
C69 H42 0.9800 . ?
C69 H43 0.9800 . ?
C52 H44 0.9800 . ?
C52 H45 0.9800 . ?
C52 H46 0.9800 . ?
C50 H47 0.9800 . ?
C50 H48 0.9800 . ?
C50 H49 0.9800 . ?
O76 H76A 0.8693 . ?
O76 H76B 0.8700 . ?
O1 C1 1.09(5) . ?

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
O32 Cr1 O30 80.96(11) . . ?
O32 Cr1 N57 167.52(12) . . ?
O30 Cr1 N57 86.57(12) . . ?
O32 Cr1 N64 91.64(13) . . ?
O30 Cr1 N64 172.59(13) . . ?
N57 Cr1 N64 100.83(14) . . ?
O32 Cr1 N60 95.12(14) . . ?
O30 Cr1 N60 90.00(13) . . ?
N57 Cr1 N60 85.17(14) . . ?
N64 Cr1 N60 90.88(15) . . ?
O32 Cr1 N67 89.57(13) . . ?
O30 Cr1 N67 94.97(13) . . ?
N57 Cr1 N67 91.17(14) . . ?
N64 Cr1 N67 84.71(14) . . ?
N60 Cr1 N67 173.65(14) . . ?
O33 Co2 O31 77.16(11) . . ?
O33 Co2 N37 168.26(13) . . ?
O31 Co2 N37 91.49(13) . . ?
O33 Co2 N44 89.00(12) . . ?
O31 Co2 N44 165.56(12) . . ?
N37 Co2 N44 102.52(13) . . ?
O33 Co2 N47 88.32(14) . . ?
O31 Co2 N47 99.57(15) . . ?
N37 Co2 N47 90.65(16) . . ?
N44 Co2 N47 83.93(15) . . ?
O33 Co2 N40 98.11(14) . . ?
O31 Co2 N40 87.39(15) . . ?
N37 Co2 N40 84.18(16) . . ?
N44 Co2 N40 90.53(14) . . ?
N47 Co2 N40 171.46(14) . . ?
F8 P3 F7 91.4(3) . . ?
F8 P3 F9 93.4(4) . . ?
F7 P3 F9 90.4(2) . . ?
F8 P3 F4 89.1(3) . . ?
F7 P3 F4 179.1(3) . . ?
F9 P3 F4 90.3(2) . . ?
F8 P3 F6 176.2(4) . . ?
F7 P3 F6 90.0(3) . . ?
F9 P3 F6 90.1(3) . . ?
F4 P3 F6 89.3(3) . . ?
F8 P3 F5 88.1(3) . . ?
F7 P3 F5 88.3(2) . . ?
F9 P3 F5 178.1(3) . . ?
F4 P3 F5 91.0(2) . . ?
F6 P3 F5 88.5(3) . . ?
F13 P10 F11 88.7(4) . . ?
F13 P10 F14 91.8(3) . . ?
F11 P10 F14 92.1(4) . . ?
F13 P10 F15 96.5(5) . . ?
F11 P10 F15 174.2(4) . . ?
F14 P10 F15 90.3(4) . . ?
F13 P10 F16 92.1(3) . . ?
F11 P10 F16 87.7(3) . . ?
F14 P10 F16 176.1(3) . . ?
F15 P10 F16 89.5(3) . . ?
F13 P10 F12 177.3(4) . . ?
F11 P10 F12 89.8(4) . . ?
F14 P10 F12 85.9(3) . . ?
F15 P10 F12 85.1(4) . . ?
F16 P10 F12 90.2(3) . . ?
F18 P17 F22 93.7(4) . . ?
F18 P17 F20 94.9(4) . . ?
F22 P17 F20 89.8(4) . . ?
F18 P17 F21 90.4(3) . . ?
F22 P17 F21 175.9(4) . . ?
F20 P17 F21 90.5(3) . . ?
F18 P17 F23 177.8(4) . . ?
F22 P17 F23 87.0(4) . . ?
F20 P17 F23 87.1(4) . . ?
F21 P17 F23 89.0(3) . . ?
F18 P17 F19 90.3(4) . . ?
F22 P17 F19 92.2(4) . . ?
F20 P17 F19 174.3(4) . . ?
F21 P17 F19 87.1(3) . . ?
F23 P17 F19 87.6(3) . . ?
C24 O30 Cr1 114.6(2) . . ?
C25 O32 Cr1 115.6(3) . . ?
C27 O33 Co2 117.2(3) . . ?
C28 O31 Co2 116.2(3) . . ?
C45 N44 C43 112.9(3) . . ?
C45 N44 Co2 103.9(3) . . ?
C43 N44 Co2 114.9(2) . . ?
C45 N44 H 108.3 . . ?
C43 N44 H 108.3 . . ?
Co2 N44 H 108.3 . . ?
C58 N57 C56 111.8(3) . . ?
C58 N57 Cr1 103.5(3) . . ?
C56 N57 Cr1 117.2(2) . . ?
C58 N57 HA 108.0 . . ?
C56 N57 HA 108.0 . . ?
Cr1 N57 HA 108.0 . . ?
C46 N47 C34 113.1(4) . . ?
C46 N47 Co2 104.5(3) . . ?
C34 N47 Co2 121.1(3) . . ?
C46 N47 HB 105.7 . . ?
C34 N47 HB 105.7 . . ?
Co2 N47 HB 105.7 . . ?
C65 N64 C63 111.1(4) . . ?
C65 N64 Cr1 103.8(3) . . ?
C63 N64 Cr1 119.1(3) . . ?
C65 N64 HC 107.4 . . ?
C63 N64 HC 107.4 . . ?
Cr1 N64 HC 107.4 . . ?
C36 N37 C38 112.3(4) . . ?
C36 N37 Co2 119.2(3) . . ?
C38 N37 Co2 104.3(3) . . ?
C36 N37 HD 106.8 . . ?
C38 N37 HD 106.8 . . ?
Co2 N37 HD 106.8 . . ?
C59 N60 C61 112.9(4) . . ?
C59 N60 Cr1 105.3(3) . . ?
C61 N60 Cr1 121.6(3) . . ?
C59 N60 HE 105.3 . . ?
C61 N60 HE 105.3 . . ?
Cr1 N60 HE 105.3 . . ?
C66 N67 C54 112.7(3) . . ?
C66 N67 Cr1 105.7(3) . . ?
C54 N67 Cr1 121.7(3) . . ?
C66 N67 HF 105.1 . . ?
C54 N67 HF 105.1 . . ?
Cr1 N67 HF 105.1 . . ?
C41 N40 C39 113.6(4) . . ?
C41 N40 Co2 121.7(3) . . ?
C39 N40 Co2 104.0(3) . . ?
C41 N40 HG 105.4 . . ?
C39 N40 HG 105.4 . . ?
Co2 N40 HG 105.4 . . ?
N44 C43 C42 110.1(3) . . ?
N44 C43 C49 111.9(3) . . ?
C42 C43 C49 110.3(4) . . ?
N44 C43 HH 108.1 . . ?
C42 C43 HH 108.1 . . ?
C49 C43 HH 108.1 . . ?
O31 C28 C29 124.7(4) . . ?
O31 C28 C27 115.1(4) . . ?
C29 C28 C27 120.3(3) . . ?
O32 C25 C26 125.4(4) . . ?
O32 C25 C24 114.0(3) . . ?
C26 C25 C24 120.6(3) . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 HI 120.5 . . ?
C27 C26 HI 120.5 . . ?
O30 C24 C29 124.0(4) . . ?
O30 C24 C25 114.6(3) . . ?
C29 C24 C25 121.4(4) . . ?
O33 C27 C26 125.6(4) . . ?
O33 C27 C28 114.3(3) . . ?
C26 C27 C28 120.1(4) . . ?
C56 C55 C54 118.3(4) . . ?
C56 C55 HJ 107.7 . . ?
C54 C55 HJ 107.7 . . ?
C56 C55 HK 107.7 . . ?
C54 C55 HK 107.7 . . ?
HJ C55 HK 107.1 . . ?
N60 C59 C58 109.9(3) . . ?
N60 C59 HL 109.7 . . ?
C58 C59 HL 109.7 . . ?
N60 C59 HM 109.7 . . ?
C58 C59 HM 109.7 . . ?
HL C59 HM 108.2 . . ?
C54 C73 HN 109.5 . . ?
C54 C73 HO 109.5 . . ?
HN C73 HO 109.5 . . ?
C54 C73 HP 109.5 . . ?
HN C73 HP 109.5 . . ?
HO C73 HP 109.5 . . ?
N57 C56 C55 110.0(3) . . ?
N57 C56 C71 111.5(3) . . ?
C55 C56 C71 109.9(4) . . ?
N57 C56 HQ 108.5 . . ?
C55 C56 HQ 108.5 . . ?
C71 C56 HQ 108.5 . . ?
C63 C62 C61 119.1(4) . . ?
C63 C62 HR 107.5 . . ?
C61 C62 HR 107.5 . . ?
C63 C62 HS 107.5 . . ?
C61 C62 HS 107.5 . . ?
HR C62 HS 107.0 . . ?
N40 C41 C51 107.9(4) . . ?
N40 C41 C42 110.1(4) . . ?
C51 C41 C42 110.8(4) . . ?
N40 C41 C53 112.4(5) . . ?
C51 C41 C53 108.3(4) . . ?
C42 C41 C53 107.4(4) . . ?
HT O75 HU 107(6) . . ?
N60 C61 C62 109.6(4) . . ?
N60 C61 C69 108.9(4) . . ?
C62 C61 C69 111.4(5) . . ?
N60 C61 C70 110.2(4) . . ?
C62 C61 C70 107.9(4) . . ?
C69 C61 C70 108.7(5) . . ?
N57 C58 C59 109.2(4) . . ?
N57 C58 HV 109.8 . . ?
C59 C58 HV 109.8 . . ?
N57 C58 HW 109.8 . . ?
C59 C58 HW 109.8 . . ?
HV C58 HW 108.3 . . ?
C56 C71 HX 109.5 . . ?
C56 C71 HY 109.5 . . ?
HX C71 HY 109.5 . . ?
C56 C71 HZ 109.5 . . ?
HX C71 HZ 109.5 . . ?
HY C71 HZ 109.5 . . ?
C43 C42 C41 117.8(4) . . ?
C43 C42 H1 107.9 . . ?
C41 C42 H1 107.9 . . ?
C43 C42 H2 107.9 . . ?
C41 C42 H2 107.9 . . ?
H1 C42 H2 107.2 . . ?
C65 C66 N67 109.9(4) . . ?
C65 C66 H3 109.7 . . ?
N67 C66 H3 109.7 . . ?
C65 C66 H4 109.7 . . ?
N67 C66 H4 109.7 . . ?
H3 C66 H4 108.2 . . ?
C24 C29 C28 118.2(4) . . ?
C24 C29 H5 120.9 . . ?
C28 C29 H5 120.9 . . ?
C43 C49 H6 109.5 . . ?
C43 C49 H7 109.5 . . ?
H6 C49 H7 109.5 . . ?
C43 C49 H8 109.5 . . ?
H6 C49 H8 109.5 . . ?
H7 C49 H8 109.5 . . ?
N67 C54 C73 108.7(4) . . ?
N67 C54 C55 109.4(3) . . ?
C73 C54 C55 112.8(4) . . ?
N67 C54 C68 110.9(4) . . ?
C73 C54 C68 106.8(4) . . ?
C55 C54 C68 108.2(4) . . ?
N64 C65 C66 109.4(4) . . ?
N64 C65 H9 109.8 . . ?
C66 C65 H9 109.8 . . ?
N64 C65 H10 109.8 . . ?
C66 C65 H10 109.8 . . ?
H9 C65 H10 108.2 . . ?
N44 C45 C46 109.7(4) . . ?
N44 C45 H11 109.7 . . ?
C46 C45 H11 109.7 . . ?
N44 C45 H12 109.7 . . ?
C46 C45 H12 109.7 . . ?
H11 C45 H12 108.2 . . ?
N64 C63 C62 111.0(4) . . ?
N64 C63 C72 111.4(4) . . ?
C62 C63 C72 109.2(4) . . ?
N64 C63 H13 108.4 . . ?
C62 C63 H13 108.4 . . ?
C72 C63 H13 108.4 . . ?
C61 C70 H14 109.5 . . ?
C61 C70 H15 109.5 . . ?
H14 C70 H15 109.5 . . ?
C61 C70 H16 109.5 . . ?
H14 C70 H16 109.5 . . ?
H15 C70 H16 109.5 . . ?
N37 C38 C39 108.6(4) . . ?
N37 C38 H17 110.0 . . ?
C39 C38 H17 110.0 . . ?
N37 C38 H18 110.0 . . ?
C39 C38 H18 110.0 . . ?
H17 C38 H18 108.4 . . ?
C41 C53 H19 109.5 . . ?
C41 C53 H20 109.5 . . ?
H19 C53 H20 109.5 . . ?
C41 C53 H21 109.5 . . ?
H19 C53 H21 109.5 . . ?
H20 C53 H21 109.5 . . ?
C45 C46 N47 109.4(4) . . ?
C45 C46 H22 109.8 . . ?
N47 C46 H22 109.8 . . ?
C45 C46 H23 109.8 . . ?
N47 C46 H23 109.8 . . ?
H22 C46 H23 108.2 . . ?
C63 C72 H24 109.5 . . ?
C63 C72 H25 109.5 . . ?
H24 C72 H25 109.5 . . ?
C63 C72 H26 109.5 . . ?
H24 C72 H26 109.5 . . ?
H25 C72 H26 109.5 . . ?
C54 C68 H27 109.5 . . ?
C54 C68 H28 109.5 . . ?
H27 C68 H28 109.5 . . ?
C54 C68 H29 109.5 . . ?
H27 C68 H29 109.5 . . ?
H28 C68 H29 109.5 . . ?
N47 C34 C50 112.2(5) . . ?
N47 C34 C35 109.8(4) . . ?
C50 C34 C35 109.0(4) . . ?
N47 C34 C48 107.2(4) . . ?
C50 C34 C48 108.0(5) . . ?
C35 C34 C48 110.7(5) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H30 107.3 . . ?
C34 C35 H30 107.3 . . ?
C36 C35 H31 107.3 . . ?
C34 C35 H31 107.3 . . ?
H30 C35 H31 106.9 . . ?
C41 C51 H32 109.5 . . ?
C41 C51 H33 109.5 . . ?
H32 C51 H33 109.5 . . ?
C41 C51 H34 109.5 . . ?
H32 C51 H34 109.5 . . ?
H33 C51 H34 109.5 . . ?
N40 C39 C38 110.3(4) . . ?
N40 C39 H35 109.6 . . ?
C38 C39 H35 109.6 . . ?
N40 C39 H36 109.6 . . ?
C38 C39 H36 109.6 . . ?
H35 C39 H36 108.1 . . ?
N37 C36 C35 111.9(4) . . ?
N37 C36 C52 111.1(5) . . ?
C35 C36 C52 109.3(5) . . ?
N37 C36 H37 108.2 . . ?
C35 C36 H37 108.2 . . ?
C52 C36 H37 108.2 . . ?
C34 C48 H38 109.5 . . ?
C34 C48 H39 109.5 . . ?
H38 C48 H39 109.5 . . ?
C34 C48 H40 109.5 . . ?
H38 C48 H40 109.5 . . ?
H39 C48 H40 109.5 . . ?
C61 C69 H41 109.5 . . ?
C61 C69 H42 109.5 . . ?
H41 C69 H42 109.5 . . ?
C61 C69 H43 109.5 . . ?
H41 C69 H43 109.5 . . ?
H42 C69 H43 109.5 . . ?
C36 C52 H44 109.5 . . ?
C36 C52 H45 109.5 . . ?
H44 C52 H45 109.5 . . ?
C36 C52 H46 109.5 . . ?
H44 C52 H46 109.5 . . ?
H45 C52 H46 109.5 . . ?
C34 C50 H47 109.5 . . ?
C34 C50 H48 109.5 . . ?
H47 C50 H48 109.5 . . ?
C34 C50 H49 109.5 . . ?
H47 C50 H49 109.5 . . ?
H48 C50 H49 109.5 . . ?
H76A O76 H76B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 N44 C43 C42 175.2(3) . . . . ?
Co2 N44 C43 C42 -66.0(4) . . . . ?
C45 N44 C43 C49 52.0(5) . . . . ?
Co2 N44 C43 C49 170.9(3) . . . . ?
Co2 O31 C28 C29 -175.2(4) . . . . ?
Co2 O31 C28 C27 3.4(5) . . . . ?
Cr1 O32 C25 C26 -175.9(3) . . . . ?
Cr1 O32 C25 C24 4.0(4) . . . . ?
O32 C25 C26 C27 -175.3(4) . . . . ?
C24 C25 C26 C27 4.8(6) . . . . ?
Cr1 O30 C24 C29 -173.7(4) . . . . ?
Cr1 O30 C24 C25 4.5(4) . . . . ?
O32 C25 C24 O30 -5.7(5) . . . . ?
C26 C25 C24 O30 174.2(4) . . . . ?
O32 C25 C24 C29 172.6(4) . . . . ?
C26 C25 C24 C29 -7.5(6) . . . . ?
Co2 O33 C27 C26 -176.6(4) . . . . ?
Co2 O33 C27 C28 2.3(5) . . . . ?
C25 C26 C27 O33 -179.5(4) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
O31 C28 C27 O33 -3.8(6) . . . . ?
C29 C28 C27 O33 174.9(4) . . . . ?
O31 C28 C27 C26 175.2(4) . . . . ?
C29 C28 C27 C26 -6.1(6) . . . . ?
C61 N60 C59 C58 169.8(4) . . . . ?
Cr1 N60 C59 C58 35.0(4) . . . . ?
C58 N57 C56 C55 -179.9(3) . . . . ?
Cr1 N57 C56 C55 -60.6(4) . . . . ?
C58 N57 C56 C71 58.0(5) . . . . ?
Cr1 N57 C56 C71 177.2(3) . . . . ?
C54 C55 C56 N57 75.0(5) . . . . ?
C54 C55 C56 C71 -161.9(4) . . . . ?
C39 N40 C41 C51 158.4(4) . . . . ?
Co2 N40 C41 C51 -76.2(4) . . . . ?
C39 N40 C41 C42 -80.6(5) . . . . ?
Co2 N40 C41 C42 44.8(5) . . . . ?
C39 N40 C41 C53 39.1(6) . . . . ?
Co2 N40 C41 C53 164.5(3) . . . . ?
C59 N60 C61 C62 -76.2(5) . . . . ?
Cr1 N60 C61 C62 50.3(5) . . . . ?
C59 N60 C61 C69 161.7(4) . . . . ?
Cr1 N60 C61 C69 -71.8(5) . . . . ?
C59 N60 C61 C70 42.5(5) . . . . ?
Cr1 N60 C61 C70 169.0(3) . . . . ?
C63 C62 C61 N60 -66.4(6) . . . . ?
C63 C62 C61 C69 54.2(6) . . . . ?
C63 C62 C61 C70 173.5(5) . . . . ?
C56 N57 C58 C59 175.4(3) . . . . ?
Cr1 N57 C58 C59 48.4(4) . . . . ?
N60 C59 C58 N57 -58.5(4) . . . . ?
N44 C43 C42 C41 78.5(5) . . . . ?
C49 C43 C42 C41 -157.5(4) . . . . ?
N40 C41 C42 C43 -64.7(5) . . . . ?
C51 C41 C42 C43 54.6(6) . . . . ?
C53 C41 C42 C43 172.7(4) . . . . ?
C54 N67 C66 C65 168.8(4) . . . . ?
Cr1 N67 C66 C65 33.7(4) . . . . ?
O30 C24 C29 C28 -179.0(4) . . . . ?
C25 C24 C29 C28 3.0(6) . . . . ?
O31 C28 C29 C24 -177.9(4) . . . . ?
C27 C28 C29 C24 3.5(7) . . . . ?
C66 N67 C54 C73 157.5(4) . . . . ?
Cr1 N67 C54 C73 -75.4(4) . . . . ?
C66 N67 C54 C55 -78.9(4) . . . . ?
Cr1 N67 C54 C55 48.1(4) . . . . ?
C66 N67 C54 C68 40.4(5) . . . . ?
Cr1 N67 C54 C68 167.5(3) . . . . ?
C56 C55 C54 N67 -66.7(5) . . . . ?
C56 C55 C54 C73 54.4(5) . . . . ?
C56 C55 C54 C68 172.4(4) . . . . ?
C63 N64 C65 C66 178.1(4) . . . . ?
Cr1 N64 C65 C66 48.9(4) . . . . ?
N67 C66 C65 N64 -57.6(5) . . . . ?
C43 N44 C45 C46 174.1(3) . . . . ?
Co2 N44 C45 C46 49.1(4) . . . . ?
C65 N64 C63 C62 -176.7(4) . . . . ?
Cr1 N64 C63 C62 -56.2(5) . . . . ?
C65 N64 C63 C72 61.4(5) . . . . ?
Cr1 N64 C63 C72 -178.2(3) . . . . ?
C61 C62 C63 N64 70.7(6) . . . . ?
C61 C62 C63 C72 -166.1(5) . . . . ?
C36 N37 C38 C39 -179.2(4) . . . . ?
Co2 N37 C38 C39 50.3(4) . . . . ?
N44 C45 C46 N47 -61.0(5) . . . . ?
C34 N47 C46 C45 171.1(4) . . . . ?
Co2 N47 C46 C45 37.4(4) . . . . ?
C46 N47 C34 C50 45.2(5) . . . . ?
Co2 N47 C34 C50 170.3(3) . . . . ?
C46 N47 C34 C35 -76.2(6) . . . . ?
Co2 N47 C34 C35 49.0(6) . . . . ?
C46 N47 C34 C48 163.6(5) . . . . ?
Co2 N47 C34 C48 -71.3(5) . . . . ?
N47 C34 C35 C36 -65.4(6) . . . . ?
C50 C34 C35 C36 171.3(5) . . . . ?
C48 C34 C35 C36 52.7(6) . . . . ?
C41 N40 C39 C38 170.2(4) . . . . ?
Co2 N40 C39 C38 35.7(5) . . . . ?
N37 C38 C39 N40 -60.4(5) . . . . ?
C38 N37 C36 C35 -178.4(4) . . . . ?
Co2 N37 C36 C35 -56.1(5) . . . . ?
C38 N37 C36 C52 59.1(5) . . . . ?
Co2 N37 C36 C52 -178.5(4) . . . . ?
C34 C35 C36 N37 70.3(6) . . . . ?
C34 C35 C36 C52 -166.3(5) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_100k-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2320504'
loop_
_audit_author_name
_audit_author_address
'ZHENG WENWEI'
;Kyushu university
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.49 H79.99 Co Cr F18 N8 O7 P3'
_chemical_formula_weight         1312.87

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'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.3263(2)
_cell_length_b                   18.9286(6)
_cell_length_c                   15.9910(4)
_cell_angle_alpha                90
_cell_angle_beta                 89.843(3)
_cell_angle_gamma                90
_cell_volume                     2822.93(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13742
_cell_measurement_theta_min      2.4040
_cell_measurement_theta_max      31.6930

_exptl_crystal_description       prism
_exptl_crystal_colour            reddish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17765
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         31.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_point_group_measured_fraction_full 0.856
_reflns_number_total             12036
_reflns_number_gt                9961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_max     0.508
_reflns_Friedel_fraction_full    0.729

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0774P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12036
_refine_ls_number_parameters     716
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_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
Co2 Co 0.07552(7) 0.55558(4) 0.40804(5) 0.02052(19) Uani 1 1 d . . . . .
P3 P 0.06805(16) 0.40232(9) 1.05152(10) 0.0219(3) Uani 1 1 d . . . . .
P10 P 0.30215(18) 0.19925(9) 0.88879(10) 0.0259(4) Uani 1 1 d . . . . .
P17 P 0.42689(19) 0.29256(11) 0.45716(11) 0.0333(4) Uani 1 1 d . . . . .
O30 O 0.2708(4) 0.6284(2) 0.7871(2) 0.0150(8) Uani 1 1 d . . . . .
O31 O 0.5144(4) 0.6118(2) 0.7140(2) 0.0152(8) Uani 1 1 d . . . . .
O33 O 0.2758(4) 0.5545(3) 0.4618(2) 0.0199(8) Uani 1 1 d . . . . .
F7 F 0.0933(4) 0.4837(2) 1.0305(3) 0.0389(10) Uani 1 1 d . . . . .
F5 F 0.0407(4) 0.3215(2) 1.0744(3) 0.0380(10) Uani 1 1 d . . . . .
F4 F -0.1008(4) 0.4173(2) 1.0544(3) 0.0451(11) Uani 1 1 d . . . . .
O32 O 0.0350(4) 0.5913(3) 0.5290(2) 0.0233(10) Uani 1 1 d . . . . .
F14 F 0.3364(5) 0.1244(2) 0.9340(3) 0.0531(13) Uani 1 1 d . . . . .
F9 F 0.2354(4) 0.3895(2) 1.0495(4) 0.0533(13) Uani 1 1 d . . . . .
F6 F 0.0543(6) 0.3840(3) 0.9549(3) 0.0564(13) Uani 1 1 d . . . . .
F12 F 0.2807(7) 0.2316(3) 0.9791(3) 0.0610(15) Uani 1 1 d . . . . .
F8 F 0.0757(6) 0.4206(3) 1.1489(3) 0.0559(13) Uani 1 1 d . . . . .
N44 N 0.1700(5) 0.5250(3) 0.2936(3) 0.0157(9) Uani 1 1 d . . . . .
H H 0.093179 0.522326 0.250222 0.019 Uiso 1 1 calc R U . . .
F21 F 0.5302(5) 0.3322(3) 0.5201(3) 0.0489(12) Uani 1 1 d . . . . .
N47 N 0.0638(5) 0.4419(3) 0.4305(3) 0.0237(12) Uani 1 1 d . . . . .
HA H 0.142894 0.430752 0.470387 0.028 Uiso 1 1 calc R U . . .
F19 F 0.4112(5) 0.2291(3) 0.5194(3) 0.0680(18) Uani 1 1 d . . . . .
F18 F 0.5635(6) 0.2556(3) 0.4151(3) 0.0637(15) Uani 1 1 d . . . . .
N65 N 0.3747(5) 0.6614(2) 0.9425(3) 0.0139(9) Uani 1 1 d . . . . .
HB H 0.453697 0.672028 0.982801 0.017 Uiso 1 1 calc R U . . .
N58 N 0.6813(5) 0.6416(3) 0.8588(3) 0.0159(9) Uani 1 1 d . . . . .
HC H 0.687600 0.654693 0.919304 0.019 Uiso 1 1 calc R U . . .
N68 N 0.4546(5) 0.5314(3) 0.8698(3) 0.0188(10) Uani 1 1 d . . . . .
HD H 0.372215 0.510053 0.838903 0.023 Uiso 1 1 calc R U . . .
F11 F 0.1392(5) 0.1785(4) 0.8845(3) 0.0645(16) Uani 1 1 d . . . . .
F16 F 0.3275(5) 0.1630(3) 0.8000(3) 0.0450(11) Uani 1 1 d . . . . .
N61 N 0.4864(5) 0.7436(3) 0.7960(3) 0.0175(10) Uani 1 1 d . . . . .
HE H 0.485781 0.744637 0.733510 0.021 Uiso 1 1 calc R U . . .
N40 N 0.0739(5) 0.6671(3) 0.3686(3) 0.0211(10) Uani 1 1 d . . . . .
HF H 0.078171 0.695166 0.421448 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4041(5) 0.6009(3) 0.6658(3) 0.0143(11) Uani 1 1 d . . . . .
C28 C 0.4119(5) 0.5791(3) 0.5835(3) 0.0171(11) Uani 1 1 d . . . . .
HG H 0.501521 0.567932 0.558370 0.021 Uiso 1 1 calc R U . . .
N37 N -0.1436(5) 0.5595(3) 0.3787(3) 0.0222(11) Uani 1 1 d . . . . .
HH H -0.152414 0.546242 0.318423 0.027 Uiso 1 1 calc R U . . .
C43 C 0.2854(5) 0.5742(3) 0.2627(3) 0.0157(11) Uani 1 1 d . . . . .
HI H 0.355743 0.581333 0.309005 0.019 Uiso 1 1 calc R U . . .
F23 F 0.4446(6) 0.3560(3) 0.3910(3) 0.0658(15) Uani 1 1 d . . . . .
C27 C 0.2846(6) 0.5739(3) 0.5382(3) 0.0164(11) Uani 1 1 d . . . . .
F20 F 0.2938(5) 0.3341(4) 0.4971(3) 0.076(2) Uani 1 1 d . . . . .
O75 O -0.1395(7) 0.5263(3) 1.1953(3) 0.0495(15) Uani 1 1 d D . . . .
H75A H -0.115(9) 0.494(4) 1.161(5) 0.074 Uiso 1 1 d D U . . .
H75B H -0.230(4) 0.520(5) 1.203(6) 0.074 Uiso 1 1 d D U . . .
F13 F 0.4695(5) 0.2155(4) 0.8935(3) 0.0732(19) Uani 1 1 d . . . . .
C26 C 0.1426(6) 0.5934(3) 0.5780(4) 0.0191(12) Uani 1 1 d . . . . .
F22 F 0.3253(7) 0.2551(4) 0.3924(4) 0.0789(19) Uani 1 1 d . . . . .
C67 C 0.4070(6) 0.5352(3) 0.9590(3) 0.0189(11) Uani 1 1 d . . . . .
HJ H 0.360360 0.490294 0.975265 0.023 Uiso 1 1 calc R U . . .
HK H 0.491004 0.542622 0.995667 0.023 Uiso 1 1 calc R U . . .
C70 C 0.2039(6) 0.7327(4) 1.0319(4) 0.0251(13) Uani 1 1 d . . . . .
HL H 0.157800 0.688697 1.049735 0.038 Uiso 1 1 calc R U . . .
HM H 0.132357 0.770630 1.030050 0.038 Uiso 1 1 calc R U . . .
HN H 0.279598 0.745278 1.071536 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2630(5) 0.6136(3) 0.7073(3) 0.0136(10) Uani 1 1 d . . . . .
C63 C 0.3449(6) 0.7901(3) 0.9162(3) 0.0195(11) Uani 1 1 d . . . . .
HO H 0.436957 0.793362 0.946648 0.023 Uiso 1 1 calc R U . . .
HP H 0.285105 0.830556 0.934269 0.023 Uiso 1 1 calc R U . . .
C60 C 0.6370(6) 0.7648(3) 0.8207(4) 0.0219(12) Uani 1 1 d . . . . .
HQ H 0.669767 0.804665 0.785513 0.026 Uiso 1 1 calc R U . . .
HR H 0.637939 0.780326 0.879845 0.026 Uiso 1 1 calc R U . . .
C49 C 0.3659(6) 0.5430(3) 0.1876(3) 0.0215(12) Uani 1 1 d . . . . .
HS H 0.422041 0.502037 0.205789 0.032 Uiso 1 1 calc R U . . .
HT H 0.430230 0.578773 0.164040 0.032 Uiso 1 1 calc R U . . .
HU H 0.296773 0.528181 0.144996 0.032 Uiso 1 1 calc R U . . .
C64 C 0.2701(6) 0.7226(3) 0.9436(4) 0.0186(11) Uani 1 1 d . . . . .
HV H 0.191092 0.712179 0.903258 0.022 Uiso 1 1 calc R U . . .
F15 F 0.2692(8) 0.2721(3) 0.8454(3) 0.077(2) Uani 1 1 d . . . . .
C56 C 0.7170(7) 0.5132(4) 0.8900(4) 0.0269(14) Uani 1 1 d . . . . .
HW H 0.701702 0.525789 0.949424 0.032 Uiso 1 1 calc R U . . .
HX H 0.792535 0.476459 0.888424 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2429(6) 0.7913(4) 0.7689(4) 0.0246(13) Uani 1 1 d . . . . .
HY H 0.267808 0.801097 0.710417 0.037 Uiso 1 1 calc R U . . .
HZ H 0.170042 0.825050 0.787776 0.037 Uiso 1 1 calc R U . . .
H1 H 0.205119 0.743158 0.773566 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2211(6) 0.6455(3) 0.2407(3) 0.0204(12) Uani 1 1 d . . . . .
H2 H 0.130338 0.637034 0.210326 0.024 Uiso 1 1 calc R U . . .
H3 H 0.287360 0.669469 0.201440 0.024 Uiso 1 1 calc R U . . .
C59 C 0.7364(6) 0.7027(3) 0.8096(4) 0.0209(12) Uani 1 1 d . . . . .
H4 H 0.742322 0.689868 0.749643 0.025 Uiso 1 1 calc R U . . .
H5 H 0.833866 0.715422 0.828879 0.025 Uiso 1 1 calc R U . . .
C66 C 0.3037(6) 0.5950(3) 0.9692(4) 0.0183(11) Uani 1 1 d . . . . .
H6 H 0.217445 0.586493 0.934717 0.022 Uiso 1 1 calc R U . . .
H7 H 0.273461 0.598715 1.028427 0.022 Uiso 1 1 calc R U . . .
C45 C 0.2235(6) 0.4529(3) 0.3095(4) 0.0186(11) Uani 1 1 d . . . . .
H8 H 0.306866 0.454892 0.347571 0.022 Uiso 1 1 calc R U . . .
H9 H 0.255049 0.431109 0.256238 0.022 Uiso 1 1 calc R U . . .
C41 C 0.1892(7) 0.6968(3) 0.3135(4) 0.0229(12) Uani 1 1 d . . . . .
C55 C 0.5787(6) 0.4800(3) 0.8577(4) 0.0260(13) Uani 1 1 d . . . . .
C25 C 0.1363(5) 0.6114(3) 0.6622(3) 0.0182(11) Uani 1 1 d . . . . .
H10 H 0.047200 0.621906 0.688263 0.022 Uiso 1 1 calc R U . . .
C57 C 0.7752(6) 0.5782(3) 0.8456(4) 0.0219(12) Uani 1 1 d . . . . .
H11 H 0.778152 0.567897 0.784256 0.026 Uiso 1 1 calc R U . . .
C62 C 0.3761(6) 0.7985(3) 0.8229(4) 0.0203(12) Uani 1 1 d . . . . .
C53 C 0.3220(7) 0.7085(4) 0.3663(4) 0.0292(14) Uani 1 1 d . . . . .
H12 H 0.304483 0.747127 0.405825 0.044 Uiso 1 1 calc R U . . .
H13 H 0.402943 0.720774 0.329872 0.044 Uiso 1 1 calc R U . . .
H14 H 0.344254 0.665205 0.397175 0.044 Uiso 1 1 calc R U . . .
C38 C -0.1815(6) 0.6356(4) 0.3851(4) 0.0290(14) Uani 1 1 d . . . . .
H15 H -0.179786 0.650640 0.444422 0.035 Uiso 1 1 calc R U . . .
H16 H -0.279331 0.643448 0.363145 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0695(6) 0.4089(4) 0.4667(4) 0.0325(16) Uani 1 1 d . . . . .
C73 C 0.9291(6) 0.5916(4) 0.8750(4) 0.0310(15) Uani 1 1 d . . . . .
H17 H 0.968713 0.632480 0.845182 0.046 Uiso 1 1 calc R U . . .
H18 H 0.988083 0.549890 0.863329 0.046 Uiso 1 1 calc R U . . .
H19 H 0.929032 0.601083 0.935238 0.046 Uiso 1 1 calc R U . . .
C69 C 0.5511(8) 0.4119(4) 0.9083(5) 0.0362(16) Uani 1 1 d . . . . .
H20 H 0.558168 0.422321 0.968141 0.054 Uiso 1 1 calc R U . . .
H21 H 0.622659 0.376234 0.893040 0.054 Uiso 1 1 calc R U . . .
H22 H 0.454957 0.394025 0.895709 0.054 Uiso 1 1 calc R U . . .
C51 C 0.1447(8) 0.7681(3) 0.2733(5) 0.0339(16) Uani 1 1 d . . . . .
H23 H 0.068351 0.759895 0.232478 0.051 Uiso 1 1 calc R U . . .
H24 H 0.227746 0.789235 0.245160 0.051 Uiso 1 1 calc R U . . .
H25 H 0.109950 0.800246 0.316943 0.051 Uiso 1 1 calc R U . . .
C39 C -0.0736(7) 0.6784(4) 0.3348(4) 0.0304(15) Uani 1 1 d . . . . .
H26 H -0.076910 0.663840 0.275410 0.036 Uiso 1 1 calc R U . . .
H27 H -0.098458 0.729223 0.337970 0.036 Uiso 1 1 calc R U . . .
C72 C 0.4355(7) 0.8739(3) 0.8098(4) 0.0284(14) Uani 1 1 d . . . . .
H28 H 0.509377 0.883626 0.851688 0.043 Uiso 1 1 calc R U . . .
H29 H 0.357484 0.908187 0.815564 0.043 Uiso 1 1 calc R U . . .
H30 H 0.477473 0.877604 0.753665 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1065(6) 0.4092(3) 0.3481(4) 0.0231(12) Uani 1 1 d . . . . .
H31 H 0.140903 0.360356 0.357210 0.028 Uiso 1 1 calc R U . . .
H32 H 0.022802 0.407456 0.310266 0.028 Uiso 1 1 calc R U . . .
C35 C -0.2027(6) 0.4362(4) 0.4206(4) 0.0292(15) Uani 1 1 d . . . . .
H33 H -0.189861 0.424875 0.360626 0.035 Uiso 1 1 calc R U . . .
H34 H -0.285523 0.408091 0.440650 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5880(7) 0.4606(4) 0.7632(4) 0.0315(15) Uani 1 1 d . . . . .
H35 H 0.502721 0.433522 0.747201 0.047 Uiso 1 1 calc R U . . .
H36 H 0.673969 0.432039 0.753045 0.047 Uiso 1 1 calc R U . . .
H37 H 0.593021 0.503911 0.729747 0.047 Uiso 1 1 calc R U . . .
C36 C -0.2453(6) 0.5135(4) 0.4261(4) 0.0297(15) Uani 1 1 d . . . . .
H38 H -0.242804 0.527984 0.486269 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0760(7) 0.4299(5) 0.5597(4) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.002760 0.407081 0.589795 0.062 Uiso 1 1 calc R U . . .
H40 H -0.167775 0.414718 0.583616 0.062 Uiso 1 1 calc R U . . .
H41 H -0.067079 0.481332 0.564775 0.062 Uiso 1 1 calc R U . . .
C52 C -0.3984(6) 0.5215(5) 0.3949(4) 0.0393(19) Uani 1 1 d . . . . .
H42 H -0.427017 0.571240 0.398056 0.059 Uiso 1 1 calc R U . . .
H43 H -0.462863 0.492985 0.429703 0.059 Uiso 1 1 calc R U . . .
H44 H -0.404052 0.505361 0.336741 0.059 Uiso 1 1 calc R U . . .
C50 C -0.0646(7) 0.3279(4) 0.4618(5) 0.0385(18) Uani 1 1 d . . . . .
H45 H -0.071434 0.313002 0.403217 0.058 Uiso 1 1 calc R U . . .
H46 H -0.145184 0.308053 0.493507 0.058 Uiso 1 1 calc R U . . .
H47 H 0.025799 0.310884 0.485484 0.058 Uiso 1 1 calc R U . . .
O76 O 0.2669(12) 0.3474(6) 0.6874(5) 0.107(3) Uani 1 1 d G . . . .
H48 H 0.286107 0.347857 0.634186 0.160 Uiso 1 1 d G U . . .
H49 H 0.349264 0.339813 0.711275 0.160 Uiso 1 1 d G U . . .
O1 O 0.1995(6) 0.4526(3) 0.8120(4) 0.0428(13) Uani 0.33(4) 1 d . . P A 1
C1 C 0.165(4) 0.421(2) 0.757(2) 0.077(15) Uani 0.33(4) 1 d . U P A 1
O1A O 0.1995(6) 0.4526(3) 0.8120(4) 0.0428(13) Uani 0.67(4) 1 d . . P A 2
Cr1 Cr 0.46543(8) 0.63621(4) 0.82836(5) 0.00873(16) 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
Co2 O33 2.058(4) . ?
Co2 O32 2.082(4) . ?
Co2 N37 2.099(4) . ?
Co2 N44 2.110(5) . ?
Co2 N47 2.183(6) . ?
Co2 N40 2.203(5) . ?
P3 F9 1.580(4) . ?
P3 F6 1.590(5) . ?
P3 F5 1.593(4) . ?
P3 F7 1.594(4) . ?
P3 F8 1.597(5) . ?
P3 F4 1.601(4) . ?
P10 F11 1.571(5) . ?
P10 F15 1.575(5) . ?
P10 F12 1.580(5) . ?
P10 F13 1.593(5) . ?
P10 F16 1.595(4) . ?
P10 F14 1.622(5) . ?
P17 F19 1.567(5) . ?
P17 F22 1.574(5) . ?
P17 F21 1.584(5) . ?
P17 F18 1.601(5) . ?
P17 F20 1.601(5) . ?
P17 F23 1.608(5) . ?
O30 C24 1.308(6) . ?
O30 Cr1 1.939(3) . ?
O31 C29 1.303(6) . ?
O31 Cr1 1.940(4) . ?
O33 C27 1.278(6) . ?
O32 C26 1.276(7) . ?
N44 C45 1.474(7) . ?
N44 C43 1.505(7) . ?
N44 H 1.0000 . ?
N47 C34 1.505(7) . ?
N47 C46 1.508(8) . ?
N47 HA 1.0000 . ?
N65 C66 1.483(7) . ?
N65 C64 1.514(7) . ?
N65 Cr1 2.066(5) . ?
N65 HB 1.0000 . ?
N58 C59 1.490(7) . ?
N58 C57 1.501(7) . ?
N58 Cr1 2.075(4) . ?
N58 HC 1.0000 . ?
N68 C67 1.495(7) . ?
N68 C55 1.524(7) . ?
N68 Cr1 2.093(5) . ?
N68 HD 1.0000 . ?
N61 C60 1.514(7) . ?
N61 C62 1.522(7) . ?
N61 Cr1 2.107(5) . ?
N61 HE 1.0000 . ?
N40 C39 1.495(8) . ?
N40 C41 1.498(8) . ?
N40 HF 1.0000 . ?
C29 C28 1.381(7) . ?
C29 C24 1.492(7) . ?
C28 C27 1.397(7) . ?
C28 HG 0.9500 . ?
N37 C38 1.486(9) . ?
N37 C36 1.493(8) . ?
N37 HH 1.0000 . ?
C43 C42 1.519(8) . ?
C43 C49 1.533(8) . ?
C43 HI 1.0000 . ?
C27 C26 1.514(7) . ?
O75 H75A 0.86(3) . ?
O75 H75B 0.86(3) . ?
C26 C25 1.389(8) . ?
C67 C66 1.494(8) . ?
C67 HJ 0.9900 . ?
C67 HK 0.9900 . ?
C70 C64 1.551(8) . ?
C70 HL 0.9800 . ?
C70 HM 0.9800 . ?
C70 HN 0.9800 . ?
C24 C25 1.387(7) . ?
C63 C64 1.519(8) . ?
C63 C62 1.528(8) . ?
C63 HO 0.9900 . ?
C63 HP 0.9900 . ?
C60 C59 1.507(8) . ?
C60 HQ 0.9900 . ?
C60 HR 0.9900 . ?
C49 HS 0.9800 . ?
C49 HT 0.9800 . ?
C49 HU 0.9800 . ?
C64 HV 1.0000 . ?
C56 C57 1.520(9) . ?
C56 C55 1.526(9) . ?
C56 HW 0.9900 . ?
C56 HX 0.9900 . ?
C74 C62 1.521(8) . ?
C74 HY 0.9800 . ?
C74 HZ 0.9800 . ?
C74 H1 0.9800 . ?
C42 C41 1.544(8) . ?
C42 H2 0.9900 . ?
C42 H3 0.9900 . ?
C59 H4 0.9900 . ?
C59 H5 0.9900 . ?
C66 H6 0.9900 . ?
C66 H7 0.9900 . ?
C45 C46 1.501(8) . ?
C45 H8 0.9900 . ?
C45 H9 0.9900 . ?
C41 C53 1.517(8) . ?
C41 C51 1.551(9) . ?
C55 C69 1.543(9) . ?
C55 C71 1.558(9) . ?
C25 H10 0.9500 . ?
C57 C73 1.534(8) . ?
C57 H11 1.0000 . ?
C62 C72 1.545(9) . ?
C53 H12 0.9800 . ?
C53 H13 0.9800 . ?
C53 H14 0.9800 . ?
C38 C39 1.521(10) . ?
C38 H15 0.9900 . ?
C38 H16 0.9900 . ?
C34 C35 1.535(9) . ?
C34 C50 1.537(11) . ?
C34 C48 1.541(10) . ?
C73 H17 0.9800 . ?
C73 H18 0.9800 . ?
C73 H19 0.9800 . ?
C69 H20 0.9800 . ?
C69 H21 0.9800 . ?
C69 H22 0.9800 . ?
C51 H23 0.9800 . ?
C51 H24 0.9800 . ?
C51 H25 0.9800 . ?
C39 H26 0.9900 . ?
C39 H27 0.9900 . ?
C72 H28 0.9800 . ?
C72 H29 0.9800 . ?
C72 H30 0.9800 . ?
C46 H31 0.9900 . ?
C46 H32 0.9900 . ?
C35 C36 1.519(10) . ?
C35 H33 0.9900 . ?
C35 H34 0.9900 . ?
C71 H35 0.9800 . ?
C71 H36 0.9800 . ?
C71 H37 0.9800 . ?
C36 C52 1.522(8) . ?
C36 H38 1.0000 . ?
C48 H39 0.9800 . ?
C48 H40 0.9800 . ?
C48 H41 0.9800 . ?
C52 H42 0.9800 . ?
C52 H43 0.9800 . ?
C52 H44 0.9800 . ?
C50 H45 0.9800 . ?
C50 H46 0.9800 . ?
C50 H47 0.9800 . ?
O76 H48 0.8700 . ?
O76 H49 0.8707 . ?
O1 C1 1.11(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
O33 Co2 O32 77.20(14) . . ?
O33 Co2 N37 168.16(16) . . ?
O32 Co2 N37 91.24(16) . . ?
O33 Co2 N44 88.95(16) . . ?
O32 Co2 N44 165.68(16) . . ?
N37 Co2 N44 102.74(17) . . ?
O33 Co2 N47 88.09(18) . . ?
O32 Co2 N47 99.13(19) . . ?
N37 Co2 N47 91.3(2) . . ?
N44 Co2 N47 83.83(19) . . ?
O33 Co2 N40 97.83(19) . . ?
O32 Co2 N40 87.34(19) . . ?
N37 Co2 N40 84.0(2) . . ?
N44 Co2 N40 91.01(18) . . ?
N47 Co2 N40 172.09(19) . . ?
F9 P3 F6 91.7(3) . . ?
F9 P3 F5 90.8(2) . . ?
F6 P3 F5 90.0(3) . . ?
F9 P3 F7 90.0(2) . . ?
F6 P3 F7 91.1(3) . . ?
F5 P3 F7 178.6(3) . . ?
F9 P3 F8 90.4(3) . . ?
F6 P3 F8 177.9(3) . . ?
F5 P3 F8 89.5(3) . . ?
F7 P3 F8 89.4(3) . . ?
F9 P3 F4 178.6(3) . . ?
F6 P3 F4 89.1(3) . . ?
F5 P3 F4 90.4(2) . . ?
F7 P3 F4 88.8(2) . . ?
F8 P3 F4 88.9(3) . . ?
F11 P10 F15 90.6(4) . . ?
F11 P10 F12 91.0(3) . . ?
F15 P10 F12 92.2(3) . . ?
F11 P10 F13 176.7(4) . . ?
F15 P10 F13 92.5(4) . . ?
F12 P10 F13 90.2(3) . . ?
F11 P10 F16 89.7(3) . . ?
F15 P10 F16 90.8(3) . . ?
F12 P10 F16 177.0(3) . . ?
F13 P10 F16 89.0(3) . . ?
F11 P10 F14 89.6(3) . . ?
F15 P10 F14 179.7(3) . . ?
F12 P10 F14 87.5(3) . . ?
F13 P10 F14 87.3(3) . . ?
F16 P10 F14 89.5(3) . . ?
F19 P17 F22 91.0(3) . . ?
F19 P17 F21 90.9(3) . . ?
F22 P17 F21 178.1(3) . . ?
F19 P17 F18 90.3(3) . . ?
F22 P17 F18 90.3(4) . . ?
F21 P17 F18 89.4(3) . . ?
F19 P17 F20 93.0(3) . . ?
F22 P17 F20 90.9(4) . . ?
F21 P17 F20 89.2(3) . . ?
F18 P17 F20 176.5(4) . . ?
F19 P17 F23 178.2(4) . . ?
F22 P17 F23 88.0(3) . . ?
F21 P17 F23 90.2(3) . . ?
F18 P17 F23 88.3(3) . . ?
F20 P17 F23 88.5(3) . . ?
C24 O30 Cr1 113.7(3) . . ?
C29 O31 Cr1 114.3(3) . . ?
C27 O33 Co2 117.1(3) . . ?
C26 O32 Co2 116.1(4) . . ?
C45 N44 C43 112.8(4) . . ?
C45 N44 Co2 104.2(3) . . ?
C43 N44 Co2 114.3(3) . . ?
C45 N44 H 108.5 . . ?
C43 N44 H 108.5 . . ?
Co2 N44 H 108.5 . . ?
C34 N47 C46 112.4(5) . . ?
C34 N47 Co2 120.9(4) . . ?
C46 N47 Co2 104.4(3) . . ?
C34 N47 HA 106.1 . . ?
C46 N47 HA 106.1 . . ?
Co2 N47 HA 106.1 . . ?
C66 N65 C64 111.0(4) . . ?
C66 N65 Cr1 103.9(3) . . ?
C64 N65 Cr1 116.6(3) . . ?
C66 N65 HB 108.3 . . ?
C64 N65 HB 108.3 . . ?
Cr1 N65 HB 108.3 . . ?
C59 N58 C57 110.3(4) . . ?
C59 N58 Cr1 104.4(3) . . ?
C57 N58 Cr1 119.5(4) . . ?
C59 N58 HC 107.4 . . ?
C57 N58 HC 107.4 . . ?
Cr1 N58 HC 107.4 . . ?
C67 N68 C55 112.1(4) . . ?
C67 N68 Cr1 105.7(3) . . ?
C55 N68 Cr1 121.9(4) . . ?
C67 N68 HD 105.3 . . ?
C55 N68 HD 105.3 . . ?
Cr1 N68 HD 105.3 . . ?
C60 N61 C62 111.9(4) . . ?
C60 N61 Cr1 106.1(3) . . ?
C62 N61 Cr1 121.8(3) . . ?
C60 N61 HE 105.3 . . ?
C62 N61 HE 105.3 . . ?
Cr1 N61 HE 105.3 . . ?
C39 N40 C41 113.2(5) . . ?
C39 N40 Co2 104.4(4) . . ?
C41 N40 Co2 121.6(4) . . ?
C39 N40 HF 105.5 . . ?
C41 N40 HF 105.5 . . ?
Co2 N40 HF 105.5 . . ?
O31 C29 C28 124.8(5) . . ?
O31 C29 C24 114.1(4) . . ?
C28 C29 C24 121.1(4) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 HG 120.9 . . ?
C27 C28 HG 120.9 . . ?
C38 N37 C36 112.3(5) . . ?
C38 N37 Co2 104.5(4) . . ?
C36 N37 Co2 118.9(4) . . ?
C38 N37 HH 106.8 . . ?
C36 N37 HH 106.8 . . ?
Co2 N37 HH 106.8 . . ?
N44 C43 C42 110.1(4) . . ?
N44 C43 C49 111.5(5) . . ?
C42 C43 C49 110.7(5) . . ?
N44 C43 HI 108.1 . . ?
C42 C43 HI 108.1 . . ?
C49 C43 HI 108.1 . . ?
O33 C27 C28 124.9(5) . . ?
O33 C27 C26 114.5(5) . . ?
C28 C27 C26 120.5(5) . . ?
H75A O75 H75B 105(6) . . ?
O32 C26 C25 124.9(5) . . ?
O32 C26 C27 115.0(5) . . ?
C25 C26 C27 120.1(5) . . ?
C66 C67 N68 109.3(4) . . ?
C66 C67 HJ 109.8 . . ?
N68 C67 HJ 109.8 . . ?
C66 C67 HK 109.8 . . ?
N68 C67 HK 109.8 . . ?
HJ C67 HK 108.3 . . ?
C64 C70 HL 109.5 . . ?
C64 C70 HM 109.5 . . ?
HL C70 HM 109.5 . . ?
C64 C70 HN 109.5 . . ?
HL C70 HN 109.5 . . ?
HM C70 HN 109.5 . . ?
O30 C24 C25 124.3(5) . . ?
O30 C24 C29 114.7(4) . . ?
C25 C24 C29 121.0(5) . . ?
C64 C63 C62 117.0(5) . . ?
C64 C63 HO 108.0 . . ?
C62 C63 HO 108.0 . . ?
C64 C63 HP 108.0 . . ?
C62 C63 HP 108.0 . . ?
HO C63 HP 107.3 . . ?
C59 C60 N61 109.5(5) . . ?
C59 C60 HQ 109.8 . . ?
N61 C60 HQ 109.8 . . ?
C59 C60 HR 109.8 . . ?
N61 C60 HR 109.8 . . ?
HQ C60 HR 108.2 . . ?
C43 C49 HS 109.5 . . ?
C43 C49 HT 109.5 . . ?
HS C49 HT 109.5 . . ?
C43 C49 HU 109.5 . . ?
HS C49 HU 109.5 . . ?
HT C49 HU 109.5 . . ?
N65 C64 C63 110.2(4) . . ?
N65 C64 C70 111.1(5) . . ?
C63 C64 C70 109.8(5) . . ?
N65 C64 HV 108.6 . . ?
C63 C64 HV 108.6 . . ?
C70 C64 HV 108.6 . . ?
C57 C56 C55 118.4(5) . . ?
C57 C56 HW 107.7 . . ?
C55 C56 HW 107.7 . . ?
C57 C56 HX 107.7 . . ?
C55 C56 HX 107.7 . . ?
HW C56 HX 107.1 . . ?
C62 C74 HY 109.5 . . ?
C62 C74 HZ 109.5 . . ?
HY C74 HZ 109.5 . . ?
C62 C74 H1 109.5 . . ?
HY C74 H1 109.5 . . ?
HZ C74 H1 109.5 . . ?
C43 C42 C41 117.4(5) . . ?
C43 C42 H2 108.0 . . ?
C41 C42 H2 108.0 . . ?
C43 C42 H3 108.0 . . ?
C41 C42 H3 108.0 . . ?
H2 C42 H3 107.2 . . ?
N58 C59 C60 109.3(4) . . ?
N58 C59 H4 109.8 . . ?
C60 C59 H4 109.8 . . ?
N58 C59 H5 109.8 . . ?
C60 C59 H5 109.8 . . ?
H4 C59 H5 108.3 . . ?
N65 C66 C67 108.9(4) . . ?
N65 C66 H6 109.9 . . ?
C67 C66 H6 109.9 . . ?
N65 C66 H7 109.9 . . ?
C67 C66 H7 109.9 . . ?
H6 C66 H7 108.3 . . ?
N44 C45 C46 109.6(5) . . ?
N44 C45 H8 109.8 . . ?
C46 C45 H8 109.8 . . ?
N44 C45 H9 109.8 . . ?
C46 C45 H9 109.8 . . ?
H8 C45 H9 108.2 . . ?
N40 C41 C53 108.3(5) . . ?
N40 C41 C42 110.1(5) . . ?
C53 C41 C42 110.8(5) . . ?
N40 C41 C51 112.3(5) . . ?
C53 C41 C51 108.8(5) . . ?
C42 C41 C51 106.6(5) . . ?
N68 C55 C56 109.7(5) . . ?
N68 C55 C69 109.9(5) . . ?
C56 C55 C69 107.8(5) . . ?
N68 C55 C71 108.3(5) . . ?
C56 C55 C71 112.4(5) . . ?
C69 C55 C71 108.7(5) . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H10 120.7 . . ?
C26 C25 H10 120.7 . . ?
N58 C57 C56 112.0(4) . . ?
N58 C57 C73 111.7(5) . . ?
C56 C57 C73 108.9(5) . . ?
N58 C57 H11 108.0 . . ?
C56 C57 H11 108.0 . . ?
C73 C57 H11 108.0 . . ?
C74 C62 N61 109.3(5) . . ?
C74 C62 C63 113.1(5) . . ?
N61 C62 C63 109.4(4) . . ?
C74 C62 C72 107.3(5) . . ?
N61 C62 C72 110.5(5) . . ?
C63 C62 C72 107.2(5) . . ?
C41 C53 H12 109.5 . . ?
C41 C53 H13 109.5 . . ?
H12 C53 H13 109.5 . . ?
C41 C53 H14 109.5 . . ?
H12 C53 H14 109.5 . . ?
H13 C53 H14 109.5 . . ?
N37 C38 C39 108.9(5) . . ?
N37 C38 H15 109.9 . . ?
C39 C38 H15 109.9 . . ?
N37 C38 H16 109.9 . . ?
C39 C38 H16 109.9 . . ?
H15 C38 H16 108.3 . . ?
N47 C34 C35 110.2(5) . . ?
N47 C34 C50 111.7(6) . . ?
C35 C34 C50 109.6(6) . . ?
N47 C34 C48 107.1(5) . . ?
C35 C34 C48 110.3(6) . . ?
C50 C34 C48 107.9(6) . . ?
C57 C73 H17 109.5 . . ?
C57 C73 H18 109.5 . . ?
H17 C73 H18 109.5 . . ?
C57 C73 H19 109.5 . . ?
H17 C73 H19 109.5 . . ?
H18 C73 H19 109.5 . . ?
C55 C69 H20 109.5 . . ?
C55 C69 H21 109.5 . . ?
H20 C69 H21 109.5 . . ?
C55 C69 H22 109.5 . . ?
H20 C69 H22 109.5 . . ?
H21 C69 H22 109.5 . . ?
C41 C51 H23 109.5 . . ?
C41 C51 H24 109.5 . . ?
H23 C51 H24 109.5 . . ?
C41 C51 H25 109.5 . . ?
H23 C51 H25 109.5 . . ?
H24 C51 H25 109.5 . . ?
N40 C39 C38 109.9(5) . . ?
N40 C39 H26 109.7 . . ?
C38 C39 H26 109.7 . . ?
N40 C39 H27 109.7 . . ?
C38 C39 H27 109.7 . . ?
H26 C39 H27 108.2 . . ?
C62 C72 H28 109.5 . . ?
C62 C72 H29 109.5 . . ?
H28 C72 H29 109.5 . . ?
C62 C72 H30 109.5 . . ?
H28 C72 H30 109.5 . . ?
H29 C72 H30 109.5 . . ?
C45 C46 N47 108.9(5) . . ?
C45 C46 H31 109.9 . . ?
N47 C46 H31 109.9 . . ?
C45 C46 H32 109.9 . . ?
N47 C46 H32 109.9 . . ?
H31 C46 H32 108.3 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H33 107.2 . . ?
C34 C35 H33 107.2 . . ?
C36 C35 H34 107.2 . . ?
C34 C35 H34 107.2 . . ?
H33 C35 H34 106.8 . . ?
C55 C71 H35 109.5 . . ?
C55 C71 H36 109.5 . . ?
H35 C71 H36 109.5 . . ?
C55 C71 H37 109.5 . . ?
H35 C71 H37 109.5 . . ?
H36 C71 H37 109.5 . . ?
N37 C36 C35 111.5(5) . . ?
N37 C36 C52 111.8(6) . . ?
C35 C36 C52 108.7(6) . . ?
N37 C36 H38 108.2 . . ?
C35 C36 H38 108.2 . . ?
C52 C36 H38 108.2 . . ?
C34 C48 H39 109.5 . . ?
C34 C48 H40 109.5 . . ?
H39 C48 H40 109.5 . . ?
C34 C48 H41 109.5 . . ?
H39 C48 H41 109.5 . . ?
H40 C48 H41 109.5 . . ?
C36 C52 H42 109.5 . . ?
C36 C52 H43 109.5 . . ?
H42 C52 H43 109.5 . . ?
C36 C52 H44 109.5 . . ?
H42 C52 H44 109.5 . . ?
H43 C52 H44 109.5 . . ?
C34 C50 H45 109.5 . . ?
C34 C50 H46 109.5 . . ?
H45 C50 H46 109.5 . . ?
C34 C50 H47 109.5 . . ?
H45 C50 H47 109.5 . . ?
H46 C50 H47 109.5 . . ?
H48 O76 H49 104.5 . . ?
O30 Cr1 O31 83.06(15) . . ?
O30 Cr1 N65 86.37(16) . . ?
O31 Cr1 N65 169.43(16) . . ?
O30 Cr1 N58 173.47(16) . . ?
O31 Cr1 N58 90.41(16) . . ?
N65 Cr1 N58 100.15(17) . . ?
O30 Cr1 N68 89.47(18) . . ?
O31 Cr1 N68 94.81(18) . . ?
N65 Cr1 N68 85.40(19) . . ?
N58 Cr1 N68 91.07(19) . . ?
O30 Cr1 N61 94.40(17) . . ?
O31 Cr1 N61 88.66(18) . . ?
N65 Cr1 N61 91.82(18) . . ?
N58 Cr1 N61 85.44(19) . . ?
N68 Cr1 N61 175.09(19) . . ?

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
Cr1 O31 C29 C28 -176.1(5) . . . . ?
Cr1 O31 C29 C24 3.4(6) . . . . ?
O31 C29 C28 C27 -176.1(5) . . . . ?
C24 C29 C28 C27 4.4(8) . . . . ?
C45 N44 C43 C42 175.3(4) . . . . ?
Co2 N44 C43 C42 -66.0(5) . . . . ?
C45 N44 C43 C49 52.0(6) . . . . ?
Co2 N44 C43 C49 170.7(3) . . . . ?
Co2 O33 C27 C28 -177.3(5) . . . . ?
Co2 O33 C27 C26 1.3(7) . . . . ?
C29 C28 C27 O33 179.9(6) . . . . ?
C29 C28 C27 C26 1.4(8) . . . . ?
Co2 O32 C26 C25 -175.8(5) . . . . ?
Co2 O32 C26 C27 3.8(7) . . . . ?
O33 C27 C26 O32 -3.4(8) . . . . ?
C28 C27 C26 O32 175.2(5) . . . . ?
O33 C27 C26 C25 176.2(6) . . . . ?
C28 C27 C26 C25 -5.1(9) . . . . ?
C55 N68 C67 C66 170.2(5) . . . . ?
Cr1 N68 C67 C66 35.3(5) . . . . ?
Cr1 O30 C24 C25 -174.2(5) . . . . ?
Cr1 O30 C24 C29 4.0(6) . . . . ?
O31 C29 C24 O30 -5.0(7) . . . . ?
C28 C29 C24 O30 174.5(5) . . . . ?
O31 C29 C24 C25 173.3(5) . . . . ?
C28 C29 C24 C25 -7.1(8) . . . . ?
C62 N61 C60 C59 168.0(4) . . . . ?
Cr1 N61 C60 C59 33.1(5) . . . . ?
C66 N65 C64 C63 179.9(4) . . . . ?
Cr1 N65 C64 C63 -61.4(5) . . . . ?
C66 N65 C64 C70 58.0(6) . . . . ?
Cr1 N65 C64 C70 176.7(4) . . . . ?
C62 C63 C64 N65 75.5(6) . . . . ?
C62 C63 C64 C70 -161.8(5) . . . . ?
N44 C43 C42 C41 79.5(6) . . . . ?
C49 C43 C42 C41 -156.7(5) . . . . ?
C57 N58 C59 C60 177.5(4) . . . . ?
Cr1 N58 C59 C60 47.9(5) . . . . ?
N61 C60 C59 N58 -56.0(6) . . . . ?
C64 N65 C66 C67 174.4(4) . . . . ?
Cr1 N65 C66 C67 48.3(5) . . . . ?
N68 C67 C66 N65 -58.1(6) . . . . ?
C43 N44 C45 C46 174.3(4) . . . . ?
Co2 N44 C45 C46 49.8(5) . . . . ?
C39 N40 C41 C53 158.1(5) . . . . ?
Co2 N40 C41 C53 -76.4(5) . . . . ?
C39 N40 C41 C42 -80.6(6) . . . . ?
Co2 N40 C41 C42 44.8(6) . . . . ?
C39 N40 C41 C51 38.0(7) . . . . ?
Co2 N40 C41 C51 163.4(4) . . . . ?
C43 C42 C41 N40 -65.5(6) . . . . ?
C43 C42 C41 C53 54.2(7) . . . . ?
C43 C42 C41 C51 172.5(5) . . . . ?
C67 N68 C55 C56 -75.4(6) . . . . ?
Cr1 N68 C55 C56 51.2(6) . . . . ?
C67 N68 C55 C69 43.0(7) . . . . ?
Cr1 N68 C55 C69 169.6(4) . . . . ?
C67 N68 C55 C71 161.6(5) . . . . ?
Cr1 N68 C55 C71 -71.8(6) . . . . ?
C57 C56 C55 N68 -65.2(7) . . . . ?
C57 C56 C55 C69 175.1(5) . . . . ?
C57 C56 C55 C71 55.4(7) . . . . ?
O30 C24 C25 C26 -178.5(5) . . . . ?
C29 C24 C25 C26 3.3(9) . . . . ?
O32 C26 C25 C24 -177.9(6) . . . . ?
C27 C26 C25 C24 2.5(9) . . . . ?
C59 N58 C57 C56 -176.1(5) . . . . ?
Cr1 N58 C57 C56 -55.2(6) . . . . ?
C59 N58 C57 C73 61.4(6) . . . . ?
Cr1 N58 C57 C73 -177.7(4) . . . . ?
C55 C56 C57 N58 68.9(7) . . . . ?
C55 C56 C57 C73 -167.1(5) . . . . ?
C60 N61 C62 C74 157.3(5) . . . . ?
Cr1 N61 C62 C74 -75.9(5) . . . . ?
C60 N61 C62 C63 -78.4(6) . . . . ?
Cr1 N61 C62 C63 48.4(6) . . . . ?
C60 N61 C62 C72 39.4(6) . . . . ?
Cr1 N61 C62 C72 166.2(4) . . . . ?
C64 C63 C62 C74 55.5(7) . . . . ?
C64 C63 C62 N61 -66.6(6) . . . . ?
C64 C63 C62 C72 173.6(5) . . . . ?
C36 N37 C38 C39 -179.6(4) . . . . ?
Co2 N37 C38 C39 50.2(5) . . . . ?
C46 N47 C34 C35 -76.7(7) . . . . ?
Co2 N47 C34 C35 47.3(7) . . . . ?
C46 N47 C34 C50 45.3(7) . . . . ?
Co2 N47 C34 C50 169.4(4) . . . . ?
C46 N47 C34 C48 163.3(5) . . . . ?
Co2 N47 C34 C48 -72.6(6) . . . . ?
C41 N40 C39 C38 169.7(5) . . . . ?
Co2 N40 C39 C38 35.4(6) . . . . ?
N37 C38 C39 N40 -60.1(6) . . . . ?
N44 C45 C46 N47 -61.4(6) . . . . ?
C34 N47 C46 C45 170.2(5) . . . . ?
Co2 N47 C46 C45 37.5(5) . . . . ?
N47 C34 C35 C36 -65.4(8) . . . . ?
C50 C34 C35 C36 171.3(6) . . . . ?
C48 C34 C35 C36 52.7(8) . . . . ?
C38 N37 C36 C35 -178.6(5) . . . . ?
Co2 N37 C36 C35 -56.2(6) . . . . ?
C38 N37 C36 C52 59.4(6) . . . . ?
Co2 N37 C36 C52 -178.2(4) . . . . ?
C34 C35 C36 N37 71.0(7) . . . . ?
C34 C35 C36 C52 -165.3(5) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_150k-desolvated_auto
_database_code_depnum_ccdc_archive 'CCDC 2320376'
loop_
_audit_author_name
_audit_author_address
'ZHENG WENWEI'
;Kyushu university
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H74 Co Cr N8 O4, 3(F6 P)'
_chemical_formula_sum            'C38 H74 Co Cr F18 N8 O4 P3'
_chemical_formula_weight         1252.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co Cr P F'
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'
Cr Cr 0.3209 0.6236 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3298(2)
_cell_length_b                   17.4539(5)
_cell_length_c                   16.2978(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.894(3)
_cell_angle_gamma                90
_cell_volume                     2639.93(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13742
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.6930
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29344
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.559
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  59.00   0.50    5.00    --   10.90  57.00  60.00  120
  2  ω    -67.00 -17.00   0.50    5.00    --   10.90 -19.00 120.00  100
  3  ω     -1.00  59.00   0.50    5.00    --   10.90  57.00 -60.00  120
  4  ω     -1.00  59.00   0.50    5.00    --   10.90  57.00-180.00  120
  5  ω      9.00  87.00   0.50    5.00    --   10.90  38.00  30.00  156
  6  ω    -55.00  23.00   0.50    5.00    --   10.90 -57.00-120.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217543000
_diffrn_orient_matrix_UB_12      0.0373104000
_diffrn_orient_matrix_UB_13      -0.0105596000
_diffrn_orient_matrix_UB_21      0.0208379000
_diffrn_orient_matrix_UB_22      -0.0142656000
_diffrn_orient_matrix_UB_23      -0.0377767000
_diffrn_orient_matrix_UB_31      -0.0702860000
_diffrn_orient_matrix_UB_32      0.0073322000
_diffrn_orient_matrix_UB_33      -0.0194100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                9251
_reflns_number_total             12825
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 3182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+1.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N30(H30), N53(H53), N23(H23), N46(H46), N50(H50), N33(H33), N26(H26),
 N43(H43), C40(H40), C47(H47), C22(H22), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C31(H31A,H31B), C45(H45A,H45B), C44(H44A,H44B), C28(H28A,
 H28B), C25(H25A,H25B), C51(H51A,H51B), C41(H41A,H41B), C48(H48A,H48B),
 C32(H32A,H32B), C21(H21A,H21B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C59(H59A,H59B,H59C), C34(H34A,H34B,H34C), C57(H57A,H57B,
 H57C), C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C),
 C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.51436(7) -0.27560(4) -0.88379(4) 0.02467(16) Uani 1 1 d . . . . .
Cr2 Cr -0.95165(8) -0.23931(4) -1.30339(5) 0.01991(17) Uani 1 1 d . . . . .
P3 P -0.21202(16) -0.27476(11) -0.59953(9) 0.0357(3) Uani 1 1 d . . . . .
O19 O -0.7112(4) -0.2833(2) -0.9287(2) 0.0246(8) Uani 1 1 d . . . . .
O17 O -0.7544(4) -0.2238(2) -1.2573(2) 0.0264(8) Uani 1 1 d . . . . .
N30 N -0.5773(5) -0.3054(2) -0.7727(3) 0.0206(9) Uani 1 1 d . . . . .
H30 H -0.492110 -0.302157 -0.730323 0.025 Uiso 1 1 calc R U . . .
O18 O -0.4823(4) -0.2417(2) -0.9922(2) 0.0291(8) Uani 1 1 d . . . . .
N53 N -1.1673(5) -0.2648(3) -1.3356(3) 0.0300(11) Uani 1 1 d . . . . .
H53 H -1.187432 -0.261040 -1.396912 0.036 Uiso 1 1 calc R U . . .
O16 O -0.9846(4) -0.25725(19) -1.1908(2) 0.0254(8) Uani 1 1 d . . . . .
N23 N -0.3006(4) -0.2694(3) -0.8509(3) 0.0266(9) Uani 1 1 d . . . . .
H23 H -0.282366 -0.285761 -0.791921 0.032 Uiso 1 1 calc R U . . .
N46 N -0.8913(5) -0.2149(2) -1.4194(3) 0.0251(10) Uani 1 1 d . . . . .
H46 H -0.978432 -0.222290 -1.459779 0.030 Uiso 1 1 calc R U . . .
N50 N -1.0203(5) -0.1271(3) -1.2899(3) 0.0283(10) Uani 1 1 d . . . . .
H50 H -1.014581 -0.118573 -1.229006 0.034 Uiso 1 1 calc R U . . .
N33 N -0.4996(5) -0.3916(3) -0.9064(3) 0.0278(10) Uani 1 1 d . . . . .
H33 H -0.589080 -0.404336 -0.943001 0.033 Uiso 1 1 calc R U . . .
N26 N -0.5213(5) -0.1607(3) -0.8523(3) 0.0272(10) Uani 1 1 d . . . . .
H26 H -0.529835 -0.133318 -0.906469 0.033 Uiso 1 1 calc R U . . .
N43 N -0.8934(5) -0.3523(3) -1.3268(3) 0.0285(10) Uani 1 1 d . . . . .
H43 H -0.799673 -0.359713 -1.292107 0.034 Uiso 1 1 calc R U . . .
C15 C -0.8609(5) -0.2713(3) -1.0561(3) 0.0248(10) Uani 1 1 d . . . . .
H15 H -0.945986 -0.285073 -1.032298 0.030 Uiso 1 1 calc R U . . .
C49 C -0.9421(6) -0.0593(3) -1.3233(3) 0.0265(12) Uani 1 1 d . . . . .
F7 F -0.2489(5) -0.3361(2) -0.6730(2) 0.0567(12) Uani 1 1 d . . . . .
C40 C -1.2213(7) -0.3409(3) -1.3086(4) 0.0348(14) Uani 1 1 d . . . . .
H40 H -1.205185 -0.343586 -1.247054 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2639(6) -0.1867(4) -0.8553(4) 0.0358(14) Uani 1 1 d . . . . .
H24A H -0.264217 -0.170698 -0.913544 0.043 Uiso 1 1 calc R U . . .
H24B H -0.166635 -0.177342 -0.826754 0.043 Uiso 1 1 calc R U . . .
F5 F -0.1762(5) -0.2127(3) -0.5271(3) 0.0592(12) Uani 1 1 d . . . . .
C12 C -0.6039(6) -0.2275(3) -1.1284(3) 0.0271(11) Uani 1 1 d . . . . .
H12 H -0.519774 -0.211634 -1.151969 0.033 Uiso 1 1 calc R U . . .
F4 F -0.0531(4) -0.3065(3) -0.5822(3) 0.0614(13) Uani 1 1 d . . . . .
C31 C -0.6237(6) -0.3877(3) -0.7815(4) 0.0283(12) Uani 1 1 d . . . . .
H31A H -0.628679 -0.410730 -0.726332 0.034 Uiso 1 1 calc R U . . .
H31B H -0.720588 -0.390928 -0.812427 0.034 Uiso 1 1 calc R U . . .
F9 F -0.3688(4) -0.2398(3) -0.6190(3) 0.0722(14) Uani 1 1 d . . . . .
C39 C -0.6004(8) -0.0446(4) -0.7774(4) 0.0461(17) Uani 1 1 d . . . . .
H39A H -0.520949 -0.046492 -0.733196 0.069 Uiso 1 1 calc R U . . .
H39B H -0.684736 -0.020844 -0.756572 0.069 Uiso 1 1 calc R U . . .
H39C H -0.571254 -0.014244 -0.823496 0.069 Uiso 1 1 calc R U . . .
F6 F -0.2631(6) -0.3312(3) -0.5342(3) 0.0765(16) Uani 1 1 d . . . . .
C47 C -0.8285(6) -0.1381(3) -1.4371(3) 0.0276(12) Uani 1 1 d . . . . .
H47 H -0.733605 -0.132835 -1.403051 0.033 Uiso 1 1 calc R U . . .
C22 C -0.2017(6) -0.3151(4) -0.9003(4) 0.0331(13) Uani 1 1 d . . . . .
H22 H -0.211651 -0.294961 -0.958052 0.040 Uiso 1 1 calc R U . . .
C45 C -0.7881(7) -0.2778(4) -1.4339(3) 0.0350(12) Uani 1 1 d . . . . .
H45A H -0.696888 -0.270154 -1.398108 0.042 Uiso 1 1 calc R U . . .
H45B H -0.766300 -0.276801 -1.492040 0.042 Uiso 1 1 calc R U . . .
C44 C -0.8537(8) -0.3545(3) -1.4148(4) 0.0364(14) Uani 1 1 d . . . . .
H44A H -0.940592 -0.364312 -1.453511 0.044 Uiso 1 1 calc R U . . .
H44B H -0.783499 -0.396154 -1.420963 0.044 Uiso 1 1 calc R U . . .
C28 C -0.6542(6) -0.1752(3) -0.7302(3) 0.0282(12) Uani 1 1 d . . . . .
H28A H -0.560846 -0.174179 -0.695363 0.034 Uiso 1 1 calc R U . . .
H28B H -0.726158 -0.150128 -0.698539 0.034 Uiso 1 1 calc R U . . .
C59 C -0.8030(7) -0.1327(4) -1.5284(4) 0.0369(14) Uani 1 1 d . . . . .
H59A H -0.730617 -0.170619 -1.540552 0.055 Uiso 1 1 calc R U . . .
H59B H -0.768504 -0.081203 -1.540183 0.055 Uiso 1 1 calc R U . . .
H59C H -0.893405 -0.142789 -1.562806 0.055 Uiso 1 1 calc R U . . .
C29 C -0.6985(6) -0.2588(3) -0.7435(3) 0.0265(12) Uani 1 1 d . . . . .
H29 H -0.781309 -0.260402 -0.787654 0.032 Uiso 1 1 calc R U . . .
C27 C -0.6388(6) -0.1268(3) -0.8073(4) 0.0301(12) Uani 1 1 d . . . . .
C25 C -0.3743(6) -0.1417(3) -0.8144(4) 0.0340(13) Uani 1 1 d . . . . .
H25A H -0.366099 -0.153812 -0.754789 0.041 Uiso 1 1 calc R U . . .
H25B H -0.356342 -0.086211 -0.820589 0.041 Uiso 1 1 calc R U . . .
C51 C -1.1783(6) -0.1259(4) -1.3189(4) 0.0353(14) Uani 1 1 d . . . . .
H51A H -1.192093 -0.117823 -1.379337 0.042 Uiso 1 1 calc R U . . .
H51B H -1.225376 -0.083097 -1.292139 0.042 Uiso 1 1 calc R U . . .
C41 C -1.1392(7) -0.4061(3) -1.3439(4) 0.0395(15) Uani 1 1 d . . . . .
H41A H -1.137625 -0.396473 -1.403658 0.047 Uiso 1 1 calc R U . . .
H41B H -1.194813 -0.453735 -1.338239 0.047 Uiso 1 1 calc R U . . .
C48 C -0.9246(6) -0.0735(3) -1.4155(3) 0.0298(12) Uani 1 1 d . . . . .
H48A H -1.021636 -0.082646 -1.444421 0.036 Uiso 1 1 calc R U . . .
H48B H -0.887588 -0.025665 -1.438302 0.036 Uiso 1 1 calc R U . . .
C20 C -0.3787(6) -0.4253(4) -0.9490(4) 0.0378(14) Uani 1 1 d . . . . .
C34 C -0.3934(8) -0.3999(5) -1.0403(4) 0.0501(19) Uani 1 1 d . . . . .
H34A H -0.488376 -0.414849 -1.066737 0.075 Uiso 1 1 calc R U . . .
H34B H -0.318251 -0.424656 -1.068855 0.075 Uiso 1 1 calc R U . . .
H34C H -0.382795 -0.344148 -1.043370 0.075 Uiso 1 1 calc R U . . .
C32 C -0.5181(7) -0.4299(3) -0.8262(4) 0.0347(13) Uani 1 1 d . . . . .
H32A H -0.551844 -0.483140 -0.836480 0.042 Uiso 1 1 calc R U . . .
H32B H -0.424282 -0.431853 -0.791849 0.042 Uiso 1 1 calc R U . . .
C21 C -0.2352(6) -0.3997(4) -0.9035(4) 0.0385(14) Uani 1 1 d . . . . .
H21A H -0.231513 -0.418593 -0.846027 0.046 Uiso 1 1 calc R U . . .
H21B H -0.157039 -0.425830 -0.929379 0.046 Uiso 1 1 calc R U . . .
C57 C -1.0274(7) 0.0146(3) -1.3152(4) 0.0386(14) Uani 1 1 d . . . . .
H57A H -1.118861 0.011542 -1.350501 0.058 Uiso 1 1 calc R U . . .
H57B H -0.971369 0.058212 -1.332339 0.058 Uiso 1 1 calc R U . . .
H57C H -1.046705 0.021437 -1.257707 0.058 Uiso 1 1 calc R U . . .
C38 C -0.0425(6) -0.3043(4) -0.8636(4) 0.0463(17) Uani 1 1 d . . . . .
H38A H -0.017813 -0.249697 -0.863701 0.069 Uiso 1 1 calc R U . . .
H38B H 0.021051 -0.332597 -0.897055 0.069 Uiso 1 1 calc R U . . .
H38C H -0.030520 -0.323666 -0.806877 0.069 Uiso 1 1 calc R U . . .
C54 C -1.3838(7) -0.3496(4) -1.3348(5) 0.0495(18) Uani 1 1 d . . . . .
H54A H -1.437649 -0.314520 -1.302394 0.074 Uiso 1 1 calc R U . . .
H54B H -1.413331 -0.402458 -1.325071 0.074 Uiso 1 1 calc R U . . .
H54C H -1.403930 -0.337427 -1.393533 0.074 Uiso 1 1 calc R U . . .
C55 C -0.7976(6) -0.0509(4) -1.2728(4) 0.0358(13) Uani 1 1 d . . . . .
H55A H -0.812456 -0.041388 -1.215060 0.054 Uiso 1 1 calc R U . . .
H55B H -0.745066 -0.007824 -1.294028 0.054 Uiso 1 1 calc R U . . .
H55C H -0.741767 -0.098095 -1.276734 0.054 Uiso 1 1 calc R U . . .
C35 C -0.7498(7) -0.2922(4) -0.6650(4) 0.0374(14) Uani 1 1 d . . . . .
H35A H -0.785956 -0.344258 -0.675946 0.056 Uiso 1 1 calc R U . . .
H35B H -0.827090 -0.260083 -0.647266 0.056 Uiso 1 1 calc R U . . .
H35C H -0.669159 -0.293517 -0.621479 0.056 Uiso 1 1 calc R U . . .
C37 C -0.7779(7) -0.1234(4) -0.8647(4) 0.0380(14) Uani 1 1 d . . . . .
H37A H -0.765973 -0.087932 -0.910125 0.057 Uiso 1 1 calc R U . . .
H37B H -0.856408 -0.105535 -0.833988 0.057 Uiso 1 1 calc R U . . .
H37C H -0.800869 -0.174601 -0.887034 0.057 Uiso 1 1 calc R U . . .
C36 C -0.3857(8) -0.5132(4) -0.9479(5) 0.0504(18) Uani 1 1 d . . . . .
H36A H -0.375716 -0.531366 -0.890721 0.076 Uiso 1 1 calc R U . . .
H36B H -0.307399 -0.534243 -0.976811 0.076 Uiso 1 1 calc R U . . .
H36C H -0.478528 -0.530197 -0.975587 0.076 Uiso 1 1 calc R U . . .
C56 C -0.9700(7) -0.4316(4) -1.2137(4) 0.0401(15) Uani 1 1 d . . . . .
H56A H -0.869965 -0.443966 -1.193801 0.060 Uiso 1 1 calc R U . . .
H56B H -1.033147 -0.473402 -1.199673 0.060 Uiso 1 1 calc R U . . .
H56C H -0.998311 -0.384094 -1.187585 0.060 Uiso 1 1 calc R U . . .
P60 P -0.1282(2) -0.04879(11) -0.04285(12) 0.0471(4) Uani 1 1 d . . . . .
F64 F -0.0050(6) -0.0096(3) 0.0198(3) 0.0815(17) Uani 1 1 d . . . . .
F62 F -0.1661(7) 0.0338(3) -0.0783(4) 0.105(2) Uani 1 1 d . . . . .
F61 F -0.0098(6) -0.0609(4) -0.1060(3) 0.0861(17) Uani 1 1 d . . . . .
P67 P -0.44495(19) -0.00582(10) -0.47955(12) 0.0437(4) Uani 1 1 d . . . . .
F71 F -0.4195(5) 0.0840(3) -0.4928(3) 0.0698(14) Uani 1 1 d . . . . .
F69 F -0.6090(5) 0.0108(3) -0.4679(4) 0.0787(16) Uani 1 1 d . . . . .
F68 F -0.4864(7) -0.0179(4) -0.5740(3) 0.102(2) Uani 1 1 d . . . . .
F73 F -0.4665(5) -0.0945(3) -0.4605(3) 0.0718(13) Uani 1 1 d . . . . .
F70 F -0.4030(6) 0.0068(3) -0.3825(3) 0.0723(14) Uani 1 1 d . . . . .
F72 F -0.2768(4) -0.0222(3) -0.4892(3) 0.0612(12) Uani 1 1 d . . . . .
F8 F -0.1575(6) -0.2167(3) -0.6650(3) 0.0759(15) Uani 1 1 d . . . . .
F66 F -0.2458(7) -0.0849(4) -0.1074(5) 0.119(3) Uani 1 1 d . . . . .
F63 F -0.0874(7) -0.1292(3) -0.0053(4) 0.101(2) Uani 1 1 d . . . . .
F65 F -0.2437(6) -0.0363(4) 0.0201(5) 0.104(2) Uani 1 1 d . . . . .
C58 C -0.9268(9) -0.4946(4) -1.3453(4) 0.0489(18) Uani 1 1 d . . . . .
H58A H -0.947961 -0.492607 -1.405380 0.073 Uiso 1 1 calc R U . . .
H58B H -0.974117 -0.539328 -1.323752 0.073 Uiso 1 1 calc R U . . .
H58C H -0.822402 -0.498439 -1.330984 0.073 Uiso 1 1 calc R U . . .
C42 C -0.9832(7) -0.4210(3) -1.3070(4) 0.0357(14) Uani 1 1 d . . . . .
C52 C -1.2453(6) -0.2008(4) -1.2975(4) 0.0346(14) Uani 1 1 d . . . . .
H52A H -1.237815 -0.207226 -1.236839 0.042 Uiso 1 1 calc R U . . .
H52B H -1.348545 -0.201487 -1.318774 0.042 Uiso 1 1 calc R U . . .
C13 C -0.6004(6) -0.2444(3) -1.0438(3) 0.0273(11) Uani 1 1 d . . . . .
C14 C -0.7290(5) -0.2675(3) -1.0081(3) 0.0225(10) Uani 1 1 d . . . . .
C11 C -0.7365(6) -0.2349(3) -1.1765(3) 0.0255(11) Uani 1 1 d . . . . .
C10 C -0.8656(5) -0.2546(3) -1.1388(3) 0.0245(11) 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 O19 1.911(3) . ?
Co1 N30 2.027(4) . ?
Co1 O18 1.917(4) . ?
Co1 N23 2.014(4) . ?
Co1 N33 2.065(5) . ?
Co1 N26 2.072(5) . ?
Cr2 O17 1.934(4) . ?
Cr2 N53 2.075(4) . ?
Cr2 O16 1.918(4) . ?
Cr2 N46 2.072(5) . ?
Cr2 N50 2.078(5) . ?
Cr2 N43 2.091(5) . ?
P3 F7 1.617(4) . ?
P3 F5 1.612(4) . ?
P3 F4 1.581(4) . ?
P3 F9 1.586(4) . ?
P3 F6 1.561(5) . ?
P3 F8 1.592(5) . ?
O19 C14 1.316(6) . ?
O17 C11 1.325(6) . ?
N30 H30 1.0000 . ?
N30 C31 1.504(7) . ?
N30 C29 1.509(7) . ?
O18 C13 1.316(6) . ?
N53 H53 1.0000 . ?
N53 C40 1.502(8) . ?
N53 C52 1.501(8) . ?
O16 C10 1.326(6) . ?
N23 H23 1.0000 . ?
N23 C24 1.486(8) . ?
N23 C22 1.514(8) . ?
N46 H46 1.0000 . ?
N46 C47 1.503(7) . ?
N46 C45 1.494(7) . ?
N50 H50 1.0000 . ?
N50 C49 1.520(7) . ?
N50 C51 1.501(7) . ?
N33 H33 1.0000 . ?
N33 C20 1.504(8) . ?
N33 C32 1.495(8) . ?
N26 H26 1.0000 . ?
N26 C27 1.502(8) . ?
N26 C25 1.483(7) . ?
N43 H43 1.0000 . ?
N43 C44 1.518(8) . ?
N43 C42 1.517(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(7) . ?
C15 C10 1.375(7) . ?
C49 C48 1.548(8) . ?
C49 C57 1.529(8) . ?
C49 C55 1.512(7) . ?
C40 H40 1.0000 . ?
C40 C41 1.517(9) . ?
C40 C54 1.540(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(8) . ?
C12 C11 1.400(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.479(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C27 1.546(8) . ?
C47 H47 1.0000 . ?
C47 C59 1.534(8) . ?
C47 C48 1.505(8) . ?
C22 H22 1.0000 . ?
C22 C21 1.510(9) . ?
C22 C38 1.554(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.518(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(7) . ?
C28 C27 1.533(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C35 1.526(8) . ?
C27 C37 1.521(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.506(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.539(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C20 C34 1.546(9) . ?
C20 C21 1.529(8) . ?
C20 C36 1.537(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C42 1.524(9) . ?
P60 F64 1.610(5) . ?
P60 F62 1.580(5) . ?
P60 F61 1.599(5) . ?
P60 F66 1.572(6) . ?
P60 F63 1.563(5) . ?
P60 F65 1.577(6) . ?
P67 F71 1.603(5) . ?
P67 F69 1.588(5) . ?
P67 F68 1.562(5) . ?
P67 F73 1.595(5) . ?
P67 F70 1.606(5) . ?
P67 F72 1.618(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C42 1.543(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C13 C14 1.444(7) . ?
C11 C10 1.448(8) . ?

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
O19 Co1 N30 88.23(16) . . ?
O19 Co1 O18 84.42(15) . . ?
O19 Co1 N23 172.87(17) . . ?
O19 Co1 N33 86.66(17) . . ?
O19 Co1 N26 96.29(17) . . ?
N30 Co1 N33 86.49(18) . . ?
N30 Co1 N26 90.44(17) . . ?
O18 Co1 N30 171.75(17) . . ?
O18 Co1 N23 89.15(17) . . ?
O18 Co1 N33 96.82(19) . . ?
O18 Co1 N26 86.63(19) . . ?
N23 Co1 N30 98.37(17) . . ?
N23 Co1 N33 91.05(19) . . ?
N23 Co1 N26 86.4(2) . . ?
N33 Co1 N26 175.68(18) . . ?
O17 Cr2 N53 171.00(17) . . ?
O17 Cr2 N46 89.34(16) . . ?
O17 Cr2 N50 96.78(17) . . ?
O17 Cr2 N43 87.03(17) . . ?
N53 Cr2 N50 85.82(19) . . ?
N53 Cr2 N43 90.9(2) . . ?
O16 Cr2 O17 83.74(15) . . ?
O16 Cr2 N53 87.73(17) . . ?
O16 Cr2 N46 172.94(17) . . ?
O16 Cr2 N50 88.35(17) . . ?
O16 Cr2 N43 95.23(16) . . ?
N46 Cr2 N53 99.24(18) . . ?
N46 Cr2 N50 91.05(19) . . ?
N46 Cr2 N43 85.82(18) . . ?
N50 Cr2 N43 175.04(19) . . ?
F5 P3 F7 179.2(2) . . ?
F4 P3 F7 91.4(2) . . ?
F4 P3 F5 89.1(2) . . ?
F4 P3 F9 177.5(3) . . ?
F4 P3 F8 89.1(3) . . ?
F9 P3 F7 89.1(2) . . ?
F9 P3 F5 90.3(2) . . ?
F9 P3 F8 88.5(3) . . ?
F6 P3 F7 91.7(3) . . ?
F6 P3 F5 88.9(3) . . ?
F6 P3 F4 90.2(3) . . ?
F6 P3 F9 92.2(3) . . ?
F6 P3 F8 179.0(3) . . ?
F8 P3 F7 89.1(3) . . ?
F8 P3 F5 90.4(3) . . ?
C14 O19 Co1 112.4(3) . . ?
C11 O17 Cr2 112.5(3) . . ?
Co1 N30 H30 108.7 . . ?
C31 N30 Co1 105.5(3) . . ?
C31 N30 H30 108.7 . . ?
C31 N30 C29 109.1(4) . . ?
C29 N30 Co1 116.0(3) . . ?
C29 N30 H30 108.7 . . ?
C13 O18 Co1 112.2(3) . . ?
Cr2 N53 H53 108.4 . . ?
C40 N53 Cr2 117.4(3) . . ?
C40 N53 H53 108.4 . . ?
C52 N53 Cr2 103.6(3) . . ?
C52 N53 H53 108.4 . . ?
C52 N53 C40 110.2(5) . . ?
C10 O16 Cr2 113.5(3) . . ?
Co1 N23 H23 107.9 . . ?
C24 N23 Co1 105.5(3) . . ?
C24 N23 H23 107.9 . . ?
C24 N23 C22 109.3(5) . . ?
C22 N23 Co1 118.1(3) . . ?
C22 N23 H23 107.9 . . ?
Cr2 N46 H46 107.2 . . ?
C47 N46 Cr2 120.4(3) . . ?
C47 N46 H46 107.2 . . ?
C45 N46 Cr2 103.5(3) . . ?
C45 N46 H46 107.2 . . ?
C45 N46 C47 110.8(5) . . ?
Cr2 N50 H50 105.1 . . ?
C49 N50 Cr2 122.1(4) . . ?
C49 N50 H50 105.1 . . ?
C51 N50 Cr2 106.5(3) . . ?
C51 N50 H50 105.1 . . ?
C51 N50 C49 111.6(4) . . ?
Co1 N33 H33 104.9 . . ?
C20 N33 Co1 122.2(4) . . ?
C20 N33 H33 104.9 . . ?
C32 N33 Co1 105.5(3) . . ?
C32 N33 H33 104.9 . . ?
C32 N33 C20 112.9(4) . . ?
Co1 N26 H26 104.3 . . ?
C27 N26 Co1 123.1(3) . . ?
C27 N26 H26 104.3 . . ?
C25 N26 Co1 105.6(3) . . ?
C25 N26 H26 104.3 . . ?
C25 N26 C27 113.5(4) . . ?
Cr2 N43 H43 104.3 . . ?
C44 N43 Cr2 106.8(3) . . ?
C44 N43 H43 104.3 . . ?
C42 N43 Cr2 123.2(4) . . ?
C42 N43 H43 104.3 . . ?
C42 N43 C44 112.0(4) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C10 C15 C14 118.6(5) . . ?
N50 C49 C48 109.0(4) . . ?
N50 C49 C57 110.7(5) . . ?
C57 C49 C48 109.0(5) . . ?
C55 C49 N50 108.4(4) . . ?
C55 C49 C48 111.5(5) . . ?
C55 C49 C57 108.3(5) . . ?
N53 C40 H40 108.4 . . ?
N53 C40 C41 110.8(5) . . ?
N53 C40 C54 110.9(5) . . ?
C41 C40 H40 108.4 . . ?
C41 C40 C54 110.0(5) . . ?
C54 C40 H40 108.4 . . ?
N23 C24 H24A 110.0 . . ?
N23 C24 H24B 110.0 . . ?
N23 C24 C25 108.3(5) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.4(5) . . ?
N30 C31 H31A 109.9 . . ?
N30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 N30 108.8(5) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C39 H39A 109.5 . . ?
C27 C39 H39B 109.5 . . ?
C27 C39 H39C 109.5 . . ?
N46 C47 H47 108.4 . . ?
N46 C47 C59 110.1(4) . . ?
N46 C47 C48 111.7(5) . . ?
C59 C47 H47 108.4 . . ?
C48 C47 H47 108.4 . . ?
C48 C47 C59 109.7(5) . . ?
N23 C22 H22 108.2 . . ?
N23 C22 C38 110.0(5) . . ?
C21 C22 N23 113.5(5) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C38 108.6(5) . . ?
C38 C22 H22 108.2 . . ?
N46 C45 H45A 109.7 . . ?
N46 C45 H45B 109.7 . . ?
N46 C45 C44 109.6(5) . . ?
H45A C45 H45B 108.2 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
N43 C44 C45 108.3(5) . . ?
N43 C44 H44A 110.0 . . ?
N43 C44 H44B 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C29 C28 C27 117.2(5) . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C47 C59 H59A 109.5 . . ?
C47 C59 H59B 109.5 . . ?
C47 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N30 C29 C28 111.0(4) . . ?
N30 C29 H29 107.9 . . ?
N30 C29 C35 111.6(4) . . ?
C28 C29 H29 107.9 . . ?
C28 C29 C35 110.4(5) . . ?
C35 C29 H29 107.9 . . ?
N26 C27 C39 111.3(5) . . ?
N26 C27 C28 108.5(4) . . ?
N26 C27 C37 109.5(5) . . ?
C28 C27 C39 107.0(5) . . ?
C37 C27 C39 108.3(5) . . ?
C37 C27 C28 112.3(5) . . ?
N26 C25 C24 110.2(5) . . ?
N26 C25 H25A 109.6 . . ?
N26 C25 H25B 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N50 C51 H51A 109.8 . . ?
N50 C51 H51B 109.8 . . ?
N50 C51 C52 109.4(4) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C40 C41 H41A 107.8 . . ?
C40 C41 H41B 107.8 . . ?
C40 C41 C42 118.2(5) . . ?
H41A C41 H41B 107.1 . . ?
C42 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
C49 C48 H48A 107.8 . . ?
C49 C48 H48B 107.8 . . ?
C47 C48 C49 118.1(4) . . ?
C47 C48 H48A 107.8 . . ?
C47 C48 H48B 107.8 . . ?
H48A C48 H48B 107.1 . . ?
N33 C20 C34 109.6(5) . . ?
N33 C20 C21 108.9(5) . . ?
N33 C20 C36 110.5(6) . . ?
C21 C20 C34 111.8(6) . . ?
C21 C20 C36 108.8(5) . . ?
C36 C20 C34 107.3(5) . . ?
C20 C34 H34A 109.5 . . ?
C20 C34 H34B 109.5 . . ?
C20 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N33 C32 H32A 109.5 . . ?
N33 C32 H32B 109.5 . . ?
C31 C32 N33 110.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
C20 C21 H21A 107.8 . . ?
C20 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C49 C57 H57A 109.5 . . ?
C49 C57 H57B 109.5 . . ?
C49 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C22 C38 H38A 109.5 . . ?
C22 C38 H38B 109.5 . . ?
C22 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C54 H54A 109.5 . . ?
C40 C54 H54B 109.5 . . ?
C40 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C36 H36A 109.5 . . ?
C20 C36 H36B 109.5 . . ?
C20 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C56 H56A 109.5 . . ?
C42 C56 H56B 109.5 . . ?
C42 C56 H56C 109.5 . . ?
F62 P60 F64 87.9(3) . . ?
F62 P60 F61 91.6(4) . . ?
F61 P60 F64 88.2(3) . . ?
F66 P60 F64 177.3(4) . . ?
F66 P60 F62 90.4(4) . . ?
F66 P60 F61 89.9(4) . . ?
F66 P60 F65 90.8(4) . . ?
F63 P60 F64 90.2(4) . . ?
F63 P60 F62 178.0(4) . . ?
F63 P60 F61 88.7(3) . . ?
F63 P60 F66 91.6(4) . . ?
F63 P60 F65 91.4(3) . . ?
F65 P60 F64 91.1(4) . . ?
F65 P60 F62 88.2(4) . . ?
F65 P60 F61 179.3(4) . . ?
F71 P67 F70 88.5(3) . . ?
F71 P67 F72 90.0(3) . . ?
F69 P67 F71 89.8(3) . . ?
F69 P67 F73 90.7(3) . . ?
F69 P67 F70 89.9(3) . . ?
F69 P67 F72 178.6(3) . . ?
F68 P67 F71 91.4(3) . . ?
F68 P67 F69 89.9(3) . . ?
F68 P67 F73 92.1(3) . . ?
F68 P67 F70 179.8(4) . . ?
F68 P67 F72 91.4(3) . . ?
F73 P67 F71 176.4(3) . . ?
F73 P67 F70 87.9(3) . . ?
F73 P67 F72 89.5(3) . . ?
F70 P67 F72 88.8(3) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
N43 C42 C41 107.6(4) . . ?
N43 C42 C56 108.6(5) . . ?
N43 C42 C58 110.6(6) . . ?
C41 C42 C58 109.3(5) . . ?
C56 C42 C41 112.8(6) . . ?
C56 C42 C58 107.9(5) . . ?
N53 C52 C51 108.6(5) . . ?
N53 C52 H52A 110.0 . . ?
N53 C52 H52B 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.3 . . ?
O18 C13 C12 123.5(5) . . ?
O18 C13 C14 115.4(5) . . ?
C12 C13 C14 121.1(4) . . ?
O19 C14 C15 123.9(5) . . ?
O19 C14 C13 115.4(4) . . ?
C15 C14 C13 120.7(4) . . ?
O17 C11 C12 123.8(5) . . ?
O17 C11 C10 115.5(4) . . ?
C12 C11 C10 120.6(5) . . ?
O16 C10 C15 123.9(5) . . ?
O16 C10 C11 114.6(4) . . ?
C15 C10 C11 121.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O19 C14 C15 177.9(4) . . . . ?
Co1 O19 C14 C13 -2.9(6) . . . . ?
Co1 N30 C31 C32 43.1(5) . . . . ?
Co1 N30 C29 C28 -63.5(5) . . . . ?
Co1 N30 C29 C35 172.9(4) . . . . ?
Co1 O18 C13 C12 -175.6(4) . . . . ?
Co1 O18 C13 C14 3.4(6) . . . . ?
Co1 N23 C24 C25 45.5(5) . . . . ?
Co1 N23 C22 C21 -56.6(5) . . . . ?
Co1 N23 C22 C38 -178.4(4) . . . . ?
Co1 N33 C20 C34 -68.8(6) . . . . ?
Co1 N33 C20 C21 53.8(6) . . . . ?
Co1 N33 C20 C36 173.2(4) . . . . ?
Co1 N33 C32 C31 36.1(5) . . . . ?
Co1 N26 C27 C39 168.8(4) . . . . ?
Co1 N26 C27 C28 51.4(5) . . . . ?
Co1 N26 C27 C37 -71.5(5) . . . . ?
Co1 N26 C25 C24 34.2(5) . . . . ?
Cr2 O17 C11 C12 179.8(4) . . . . ?
Cr2 O17 C11 C10 -1.1(6) . . . . ?
Cr2 N53 C40 C41 -59.5(5) . . . . ?
Cr2 N53 C40 C54 178.1(4) . . . . ?
Cr2 N53 C52 C51 47.9(5) . . . . ?
Cr2 O16 C10 C15 -174.9(4) . . . . ?
Cr2 O16 C10 C11 3.0(5) . . . . ?
Cr2 N46 C47 C59 -176.1(4) . . . . ?
Cr2 N46 C47 C48 -54.0(5) . . . . ?
Cr2 N46 C45 C44 49.1(5) . . . . ?
Cr2 N50 C49 C48 52.3(5) . . . . ?
Cr2 N50 C49 C57 172.2(4) . . . . ?
Cr2 N50 C49 C55 -69.2(5) . . . . ?
Cr2 N50 C51 C52 34.2(6) . . . . ?
Cr2 N43 C44 C45 32.3(5) . . . . ?
Cr2 N43 C42 C41 50.5(6) . . . . ?
Cr2 N43 C42 C56 -71.9(6) . . . . ?
Cr2 N43 C42 C58 169.9(4) . . . . ?
O17 C11 C10 O16 -1.3(7) . . . . ?
O17 C11 C10 C15 176.8(5) . . . . ?
N30 C31 C32 N33 -54.4(6) . . . . ?
O18 C13 C14 O19 -0.4(7) . . . . ?
O18 C13 C14 C15 178.9(5) . . . . ?
N53 C40 C41 C42 73.4(7) . . . . ?
N23 C24 C25 N26 -54.8(6) . . . . ?
N23 C22 C21 C20 66.2(7) . . . . ?
N46 C47 C48 C49 68.5(6) . . . . ?
N46 C45 C44 N43 -56.2(6) . . . . ?
N50 C49 C48 C47 -66.4(6) . . . . ?
N50 C51 C52 N53 -56.9(6) . . . . ?
N33 C20 C21 C22 -62.4(7) . . . . ?
C49 N50 C51 C52 169.7(5) . . . . ?
C40 N53 C52 C51 174.3(4) . . . . ?
C40 C41 C42 N43 -65.8(7) . . . . ?
C40 C41 C42 C56 53.9(7) . . . . ?
C40 C41 C42 C58 174.0(6) . . . . ?
C24 N23 C22 C21 -177.0(4) . . . . ?
C24 N23 C22 C38 61.2(6) . . . . ?
C12 C13 C14 O19 178.7(5) . . . . ?
C12 C13 C14 C15 -2.1(8) . . . . ?
C12 C11 C10 O16 177.8(5) . . . . ?
C12 C11 C10 C15 -4.1(8) . . . . ?
C31 N30 C29 C28 177.6(4) . . . . ?
C31 N30 C29 C35 53.9(5) . . . . ?
C47 N46 C45 C44 179.5(4) . . . . ?
C22 N23 C24 C25 173.4(4) . . . . ?
C45 N46 C47 C59 63.2(6) . . . . ?
C45 N46 C47 C48 -174.7(4) . . . . ?
C44 N43 C42 C41 -79.2(6) . . . . ?
C44 N43 C42 C56 158.5(5) . . . . ?
C44 N43 C42 C58 40.2(6) . . . . ?
C59 C47 C48 C49 -169.2(5) . . . . ?
C29 N30 C31 C32 168.4(4) . . . . ?
C29 C28 C27 N26 -62.4(6) . . . . ?
C29 C28 C27 C39 177.5(5) . . . . ?
C29 C28 C27 C37 58.8(7) . . . . ?
C27 N26 C25 C24 171.8(5) . . . . ?
C27 C28 C29 N30 71.6(6) . . . . ?
C27 C28 C29 C35 -164.0(5) . . . . ?
C25 N26 C27 C39 39.6(6) . . . . ?
C25 N26 C27 C28 -77.8(5) . . . . ?
C25 N26 C27 C37 159.3(5) . . . . ?
C51 N50 C49 C48 -75.2(6) . . . . ?
C51 N50 C49 C57 44.7(6) . . . . ?
C51 N50 C49 C55 163.3(5) . . . . ?
C20 N33 C32 C31 171.9(5) . . . . ?
C34 C20 C21 C22 58.9(7) . . . . ?
C32 N33 C20 C34 163.8(5) . . . . ?
C32 N33 C20 C21 -73.6(6) . . . . ?
C32 N33 C20 C36 45.8(6) . . . . ?
C57 C49 C48 C47 172.7(5) . . . . ?
C38 C22 C21 C20 -171.2(5) . . . . ?
C54 C40 C41 C42 -163.6(5) . . . . ?
C55 C49 C48 C47 53.2(7) . . . . ?
C36 C20 C21 C22 177.2(6) . . . . ?
C42 N43 C44 C45 170.0(5) . . . . ?
C52 N53 C40 C41 -177.7(4) . . . . ?
C52 N53 C40 C54 59.9(6) . . . . ?
C13 C12 C11 O17 -177.2(5) . . . . ?
C13 C12 C11 C10 3.8(8) . . . . ?
C14 C15 C10 O16 179.1(5) . . . . ?
C14 C15 C10 C11 1.2(8) . . . . ?
C11 C12 C13 O18 178.2(5) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C10 C15 C14 O19 -179.0(5) . . . . ?
C10 C15 C14 C13 1.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.116
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_100k-desolvated_auto
_database_code_depnum_ccdc_archive 'CCDC 2320375'
loop_
_audit_author_name
_audit_author_address
'ZHENG WENWEI'
;Kyushu university
Japan
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H74 Co Cr N8 O4, 3(F6 P)'
_chemical_formula_sum            'C38 H74 Co Cr F18 N8 O4 P3'
_chemical_formula_weight         1252.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co Cr P F'
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'
Cr Cr 0.3209 0.6236 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2692(2)
_cell_length_b                   17.3930(4)
_cell_length_c                   16.2840(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.892(2)
_cell_angle_gamma                90
_cell_volume                     2611.43(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13992
_cell_measurement_temperature    100.04(11)
_cell_measurement_theta_max      31.5150
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28490
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.484
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.04(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  69.00   0.50    5.00    --  -10.12  19.00 -60.00   96
  2  ω    -21.00  58.00   0.50    5.00    --  -10.12  57.00-150.00  158
  3  ω     31.00  69.00   0.50    5.00    --  -10.12  19.00 -30.00   76
  4  ω    -56.00   3.00   0.50    5.00    --  -10.12 -57.00 150.00  118
  5  ω    -56.00   2.00   0.50    5.00    --  -10.12 -57.00 -90.00  116
  6  ω    -56.00   3.00   0.50    5.00    --  -10.12 -57.00  30.00  118
  7  ω    -15.00  32.00   0.50    5.00    --   10.90 -77.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0214284000
_diffrn_orient_matrix_UB_12      0.0375454000
_diffrn_orient_matrix_UB_13      0.0106578000
_diffrn_orient_matrix_UB_21      -0.0220138000
_diffrn_orient_matrix_UB_22      -0.0143235000
_diffrn_orient_matrix_UB_23      0.0375623000
_diffrn_orient_matrix_UB_31      0.0705384000
_diffrn_orient_matrix_UB_32      0.0069426000
_diffrn_orient_matrix_UB_33      0.0198044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.666
_reflns_number_gt                9666
_reflns_number_total             13195
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 3469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13195
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N44(H44), N67(H67), N47(H47), N40(H40), N60(H60), N57(H57), N37(H37),
 N64(H64), C41(H41), C61(H61), C34(H34), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C46(H46A,H46B), C55(H55A,H55B), C42(H42A,H42B), C35(H35A,
 H35B), C65(H65A,H65B), C45(H45A,H45B), C66(H66A,H66B), C38(H38A,H38B),
 C62(H62A,H62B), C59(H59A,H59B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26)
2.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C53(H53A,H53B,H53C), C50(H50A,H50B,H50C), C48(H48A,H48B,
 H48C), C52(H52A,H52B,H52C), C70(H70A,H70B,H70C), C68(H68A,H68B,H68C), C72(H72A,
 H72B,H72C), C71(H71A,H71B,H71C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C),
 C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.98641(7) 0.53262(4) 0.61684(4) 0.02067(15) Uani 1 1 d . . . . .
Cr2 Cr 0.55005(7) 0.56804(4) 0.19641(4) 0.01508(15) Uani 1 1 d . . . . .
P3 P -0.05229(16) 0.30085(9) -0.02333(9) 0.0281(3) Uani 1 1 d . . . . .
P10 P 0.28909(14) 0.53371(9) -0.09889(7) 0.0254(3) Uani 1 1 d . . . . .
P17 P 0.62826(17) 0.25863(9) 0.54216(9) 0.0347(3) Uani 1 1 d . . . . .
O30 O 0.7893(3) 0.5250(2) 0.57191(18) 0.0195(7) Uani 1 1 d . . . . .
O31 O 0.5164(3) 0.54985(19) 0.30883(19) 0.0218(8) Uani 1 1 d . . . . .
O33 O 0.7478(3) 0.5838(2) 0.24289(19) 0.0226(8) Uani 1 1 d . . . . .
O32 O 1.0198(3) 0.5666(2) 0.50843(19) 0.0227(7) Uani 1 1 d . . . . .
F14 F 0.4480(3) 0.4996(2) -0.07956(19) 0.0410(9) Uani 1 1 d . . . . .
F7 F -0.2201(3) 0.2852(2) -0.0109(2) 0.0395(8) Uani 1 1 d . . . . .
F12 F 0.3254(4) 0.5970(2) -0.02734(19) 0.0390(8) Uani 1 1 d . . . . .
F11 F 0.2520(4) 0.4709(2) -0.17167(19) 0.0396(8) Uani 1 1 d . . . . .
F16 F 0.2322(4) 0.4782(2) -0.0329(2) 0.0472(10) Uani 1 1 d . . . . .
F13 F 0.1307(3) 0.5692(2) -0.11981(19) 0.0442(9) Uani 1 1 d . . . . .
F5 F -0.0765(4) 0.3913(2) -0.0092(2) 0.0446(9) Uani 1 1 d . . . . .
F4 F -0.0302(4) 0.2112(2) -0.0397(2) 0.0426(8) Uani 1 1 d . . . . .
F9 F -0.0968(4) 0.3128(2) -0.1203(2) 0.0456(9) Uani 1 1 d . . . . .
N44 N 0.4802(4) 0.6803(3) 0.2102(2) 0.0224(9) Uani 1 1 d . . . . .
H44 H 0.487577 0.689064 0.271159 0.027 Uiso 1 1 calc R U . . .
F15 F 0.3482(4) 0.5903(2) -0.1651(2) 0.0481(10) Uani 1 1 d . . . . .
F6 F 0.1130(4) 0.3171(2) -0.0368(3) 0.0459(9) Uani 1 1 d . . . . .
F21 F 0.5042(4) 0.2981(3) 0.4802(2) 0.0504(10) Uani 1 1 d . . . . .
N67 N 0.9223(4) 0.5031(2) 0.7279(2) 0.0179(8) Uani 1 1 d . . . . .
H67 H 1.007867 0.506175 0.770434 0.021 Uiso 1 1 calc R U . . .
F19 F 0.5845(5) 0.1770(2) 0.5052(3) 0.0604(12) Uani 1 1 d . . . . .
F18 F 0.5129(5) 0.2489(3) 0.6083(2) 0.0593(11) Uani 1 1 d . . . . .
F8 F -0.0080(5) 0.2888(3) 0.0731(2) 0.0582(11) Uani 1 1 d . . . . .
N47 N 0.3338(4) 0.5421(3) 0.1639(2) 0.0223(9) Uani 1 1 d . . . . .
H47 H 0.314062 0.546294 0.102575 0.027 Uiso 1 1 calc R U . . .
N40 N 0.6110(4) 0.5921(2) 0.0803(2) 0.0210(9) Uani 1 1 d . . . . .
H40 H 0.523923 0.583622 0.039731 0.025 Uiso 1 1 calc R U . . .
N60 N 1.2014(4) 0.5381(3) 0.6501(2) 0.0202(8) Uani 1 1 d . . . . .
H60 H 1.219432 0.521081 0.708949 0.024 Uiso 1 1 calc R U . . .
N57 N 0.9819(5) 0.6478(2) 0.6479(2) 0.0214(9) Uani 1 1 d . . . . .
H57 H 0.974071 0.675371 0.593729 0.026 Uiso 1 1 calc R U . . .
N37 N 0.6111(5) 0.4551(2) 0.1736(2) 0.0220(9) Uani 1 1 d . . . . .
H37 H 0.704590 0.447723 0.209224 0.026 Uiso 1 1 calc R U . . .
N64 N 0.9999(4) 0.4167(3) 0.5947(2) 0.0233(9) Uani 1 1 d . . . . .
H64 H 0.909632 0.404078 0.558096 0.028 Uiso 1 1 calc R U . . .
F23 F 0.6716(5) 0.3424(2) 0.5774(3) 0.0664(12) Uani 1 1 d . . . . .
F20 F 0.7418(4) 0.2697(3) 0.4754(3) 0.0650(12) Uani 1 1 d . . . . .
F22 F 0.7500(5) 0.2215(3) 0.6056(3) 0.0745(14) Uani 1 1 d . . . . .
C39 C 0.7175(6) 0.5301(3) 0.0667(3) 0.0277(10) Uani 1 1 d . . . . .
H39A H 0.808598 0.538693 0.102899 0.033 Uiso 1 1 calc R U . . .
H39B H 0.740240 0.530970 0.008647 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6347(5) 0.5531(3) 0.3609(3) 0.0218(11) Uani 1 1 d . . . . .
C24 C 0.7715(5) 0.5405(3) 0.4922(3) 0.0188(9) Uani 1 1 d . . . . .
C56 C 0.8626(6) 0.6824(3) 0.6934(3) 0.0255(11) Uani 1 1 d . . . . .
C46 C 0.2540(5) 0.6060(3) 0.2022(3) 0.0237(11) Uani 1 1 d . . . . .
H46A H 0.150386 0.605258 0.180136 0.028 Uiso 1 1 calc R U . . .
H46B H 0.259991 0.598833 0.262786 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6722(5) 0.6699(3) 0.0621(3) 0.0194(10) Uani 1 1 d . . . . .
H41 H 0.768322 0.675806 0.095509 0.023 Uiso 1 1 calc R U . . .
C61 C 1.3009(5) 0.4925(3) 0.6002(3) 0.0266(11) Uani 1 1 d . . . . .
H61 H 1.290428 0.512746 0.542399 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2798(6) 0.4654(3) 0.1896(3) 0.0265(12) Uani 1 1 d . . . . .
H34 H 0.295222 0.462111 0.251177 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8450(6) 0.6337(3) 0.7705(3) 0.0216(10) Uani 1 1 d . . . . .
H55A H 0.938210 0.634767 0.806128 0.026 Uiso 1 1 calc R U . . .
H55B H 0.771635 0.658880 0.801514 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6387(5) 0.5362(3) 0.4441(3) 0.0191(9) Uani 1 1 d . . . . .
H29 H 0.553038 0.522045 0.467747 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7656(5) 0.5731(3) 0.3241(3) 0.0211(9) Uani 1 1 d . . . . .
C25 C 0.9016(5) 0.5636(3) 0.4564(3) 0.0224(9) Uani 1 1 d . . . . .
C73 C 1.4602(5) 0.5032(4) 0.6365(3) 0.0355(14) Uani 1 1 d . . . . .
H73A H 1.485964 0.557824 0.634861 0.053 Uiso 1 1 calc R U . . .
H73B H 1.523759 0.473572 0.603872 0.053 Uiso 1 1 calc R U . . .
H73C H 1.471798 0.485161 0.693785 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6951(6) 0.6759(3) -0.0293(3) 0.0272(11) Uani 1 1 d . . . . .
H53A H 0.773385 0.641126 -0.041363 0.041 Uiso 1 1 calc R U . . .
H53B H 0.721071 0.728830 -0.042094 0.041 Uiso 1 1 calc R U . . .
H53C H 0.605410 0.661506 -0.062942 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5781(7) 0.3121(3) 0.1543(4) 0.0345(13) Uani 1 1 d . . . . .
H50A H 0.564095 0.315405 0.093916 0.052 Uiso 1 1 calc R U . . .
H50B H 0.525645 0.267415 0.172644 0.052 Uiso 1 1 calc R U . . .
H50C H 0.681740 0.306690 0.172445 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8009(5) 0.5502(3) 0.7567(3) 0.0218(11) Uani 1 1 d . . . . .
H54 H 0.717774 0.548711 0.712421 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8976(5) 0.5803(3) 0.3721(3) 0.0230(10) Uani 1 1 d . . . . .
H26 H 0.982367 0.596036 0.348503 0.028 Uiso 1 1 calc R U . . .
C42 C 0.5745(5) 0.7347(3) 0.0839(3) 0.0224(10) Uani 1 1 d . . . . .
H42A H 0.476934 0.725383 0.054847 0.027 Uiso 1 1 calc R U . . .
H42B H 0.611434 0.782883 0.061385 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3636(6) 0.4004(3) 0.1541(3) 0.0275(11) Uani 1 1 d . . . . .
H35A H 0.366076 0.410605 0.094472 0.033 Uiso 1 1 calc R U . . .
H35B H 0.307793 0.352433 0.159015 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5568(5) 0.7482(3) 0.1761(3) 0.0209(10) Uani 1 1 d . . . . .
C65 C 0.9815(6) 0.3778(3) 0.6747(3) 0.0259(11) Uani 1 1 d . . . . .
H65A H 1.075971 0.375603 0.709050 0.031 Uiso 1 1 calc R U . . .
H65B H 0.947073 0.324473 0.664216 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3207(5) 0.6814(3) 0.1826(3) 0.0260(11) Uani 1 1 d . . . . .
H45A H 0.273705 0.723453 0.210943 0.031 Uiso 1 1 calc R U . . .
H45B H 0.305220 0.690895 0.122399 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1161(6) 0.4564(3) 0.1629(4) 0.0342(13) Uani 1 1 d . . . . .
H48A H 0.061447 0.491798 0.194859 0.051 Uiso 1 1 calc R U . . .
H48B H 0.086365 0.403430 0.172853 0.051 Uiso 1 1 calc R U . . .
H48C H 0.096398 0.468294 0.103969 0.051 Uiso 1 1 calc R U . . .
C66 C 0.8743(6) 0.4211(3) 0.7195(3) 0.0233(10) Uani 1 1 d . . . . .
H66A H 0.868703 0.398313 0.774752 0.028 Uiso 1 1 calc R U . . .
H66B H 0.776970 0.418220 0.688340 0.028 Uiso 1 1 calc R U . . .
C38 C 0.6530(6) 0.4531(3) 0.0861(3) 0.0274(12) Uani 1 1 d . . . . .
H38A H 0.724673 0.411760 0.080600 0.033 Uiso 1 1 calc R U . . .
H38B H 0.566347 0.442607 0.046965 0.033 Uiso 1 1 calc R U . . .
C62 C 1.2657(6) 0.4076(4) 0.5973(3) 0.0306(12) Uani 1 1 d . . . . .
H62A H 1.269662 0.388916 0.654921 0.037 Uiso 1 1 calc R U . . .
H62B H 1.343894 0.381009 0.571355 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5309(6) 0.3751(3) 0.2853(3) 0.0305(12) Uani 1 1 d . . . . .
H52A H 0.632583 0.367116 0.306711 0.046 Uiso 1 1 calc R U . . .
H52B H 0.473547 0.330282 0.298688 0.046 Uiso 1 1 calc R U . . .
H52C H 0.493669 0.421112 0.310654 0.046 Uiso 1 1 calc R U . . .
C63 C 1.1210(6) 0.3819(3) 0.5523(3) 0.0287(12) Uani 1 1 d . . . . .
C59 C 1.2394(6) 0.6207(3) 0.6466(3) 0.0273(12) Uani 1 1 d . . . . .
H59A H 1.240842 0.636858 0.588410 0.033 Uiso 1 1 calc R U . . .
H59B H 1.337171 0.629371 0.675723 0.033 Uiso 1 1 calc R U . . .
C58 C 1.1286(5) 0.6672(3) 0.6869(3) 0.0254(11) Uani 1 1 d . . . . .
H58A H 1.135513 0.655619 0.746704 0.031 Uiso 1 1 calc R U . . .
H58B H 1.147408 0.722782 0.680169 0.031 Uiso 1 1 calc R U . . .
C70 C 0.9013(7) 0.7647(3) 0.7217(3) 0.0324(12) Uani 1 1 d . . . . .
H70A H 0.981292 0.763355 0.765971 0.049 Uiso 1 1 calc R U . . .
H70B H 0.816499 0.789016 0.742177 0.049 Uiso 1 1 calc R U . . .
H70C H 0.930677 0.794410 0.675055 0.049 Uiso 1 1 calc R U . . .
C68 C 0.7494(6) 0.5166(3) 0.8346(3) 0.0292(12) Uani 1 1 d . . . . .
H68A H 0.713633 0.464169 0.823517 0.044 Uiso 1 1 calc R U . . .
H68B H 0.670970 0.548432 0.852241 0.044 Uiso 1 1 calc R U . . .
H68C H 0.830193 0.515378 0.878398 0.044 Uiso 1 1 calc R U . . .
C72 C 0.7227(6) 0.6856(3) 0.6349(3) 0.0290(12) Uani 1 1 d . . . . .
H72A H 0.736187 0.720032 0.588667 0.044 Uiso 1 1 calc R U . . .
H72B H 0.643513 0.704891 0.664759 0.044 Uiso 1 1 calc R U . . .
H72C H 0.698598 0.633917 0.613767 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5201(6) 0.3854(3) 0.1916(3) 0.0263(11) Uani 1 1 d . . . . .
C71 C 1.1116(6) 0.2935(4) 0.5528(4) 0.0376(14) Uani 1 1 d . . . . .
H71A H 1.127278 0.274831 0.609822 0.056 Uiso 1 1 calc R U . . .
H71B H 1.186050 0.272086 0.520832 0.056 Uiso 1 1 calc R U . . .
H71C H 1.015485 0.277386 0.528163 0.056 Uiso 1 1 calc R U . . .
C51 C 0.4714(6) 0.8229(3) 0.1854(3) 0.0300(12) Uani 1 1 d . . . . .
H51A H 0.381791 0.821783 0.147860 0.045 Uiso 1 1 calc R U . . .
H51B H 0.530515 0.866965 0.171978 0.045 Uiso 1 1 calc R U . . .
H51C H 0.447444 0.827573 0.242461 0.045 Uiso 1 1 calc R U . . .
C49 C 0.7035(6) 0.7576(3) 0.2262(3) 0.0281(11) Uani 1 1 d . . . . .
H49A H 0.689282 0.766698 0.284195 0.042 Uiso 1 1 calc R U . . .
H49B H 0.754835 0.801367 0.204903 0.042 Uiso 1 1 calc R U . . .
H49C H 0.760894 0.710718 0.221753 0.042 Uiso 1 1 calc R U . . .
C69 C 1.1072(6) 0.4075(4) 0.4612(3) 0.0371(14) Uani 1 1 d . . . . .
H69A H 1.010561 0.394120 0.434964 0.056 Uiso 1 1 calc R U . . .
H69B H 1.181009 0.381293 0.432420 0.056 Uiso 1 1 calc R U . . .
H69C H 1.121284 0.463203 0.458266 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O30 1.902(3) . ?
Co1 O32 1.917(3) . ?
Co1 N67 2.026(4) . ?
Co1 N60 2.013(4) . ?
Co1 N57 2.068(4) . ?
Co1 N64 2.055(4) . ?
Cr2 O31 1.915(3) . ?
Cr2 O33 1.929(3) . ?
Cr2 N44 2.077(4) . ?
Cr2 N47 2.070(4) . ?
Cr2 N40 2.070(4) . ?
Cr2 N37 2.089(4) . ?
P3 F7 1.612(3) . ?
P3 F5 1.610(4) . ?
P3 F4 1.599(4) . ?
P3 F9 1.605(4) . ?
P3 F6 1.595(4) . ?
P3 F8 1.596(4) . ?
P10 F14 1.589(3) . ?
P10 F12 1.613(3) . ?
P10 F11 1.623(3) . ?
P10 F16 1.575(4) . ?
P10 F13 1.596(3) . ?
P10 F15 1.597(4) . ?
P17 F21 1.604(4) . ?
P17 F19 1.579(4) . ?
P17 F18 1.603(4) . ?
P17 F23 1.602(4) . ?
P17 F20 1.601(4) . ?
P17 F22 1.587(4) . ?
O30 C24 1.320(5) . ?
O31 C28 1.317(6) . ?
O33 C27 1.329(5) . ?
O32 C25 1.315(6) . ?
N44 H44 1.0000 . ?
N44 C43 1.512(6) . ?
N44 C45 1.501(6) . ?
N67 H67 1.0000 . ?
N67 C54 1.504(6) . ?
N67 C66 1.497(6) . ?
N47 H47 1.0000 . ?
N47 C46 1.506(7) . ?
N47 C34 1.499(7) . ?
N40 H40 1.0000 . ?
N40 C39 1.493(7) . ?
N40 C41 1.509(6) . ?
N60 H60 1.0000 . ?
N60 C61 1.516(6) . ?
N60 C59 1.481(7) . ?
N57 H57 1.0000 . ?
N57 C56 1.518(7) . ?
N57 C58 1.479(6) . ?
N37 H37 1.0000 . ?
N37 C38 1.515(6) . ?
N37 C36 1.522(7) . ?
N64 H64 1.0000 . ?
N64 C65 1.493(6) . ?
N64 C63 1.504(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.513(8) . ?
C28 C29 1.383(6) . ?
C28 C27 1.449(7) . ?
C24 C29 1.392(6) . ?
C24 C25 1.448(6) . ?
C56 C55 1.536(7) . ?
C56 C70 1.535(8) . ?
C56 C72 1.530(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.498(7) . ?
C41 H41 1.0000 . ?
C41 C53 1.528(6) . ?
C41 C42 1.511(7) . ?
C61 H61 1.0000 . ?
C61 C73 1.544(7) . ?
C61 C62 1.512(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.519(8) . ?
C34 C48 1.543(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.520(7) . ?
C29 H29 0.9500 . ?
C27 C26 1.388(7) . ?
C25 C26 1.401(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C36 1.534(8) . ?
C54 H54 1.0000 . ?
C54 C68 1.519(7) . ?
C26 H26 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.544(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.537(7) . ?
C43 C51 1.537(7) . ?
C43 C49 1.521(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.495(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C36 1.530(7) . ?
C63 C71 1.541(8) . ?
C63 C69 1.541(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.510(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30 Co1 O32 84.66(13) . . ?
O30 Co1 N67 88.12(14) . . ?
O30 Co1 N60 172.90(14) . . ?
O30 Co1 N57 96.84(16) . . ?
O30 Co1 N64 86.40(16) . . ?
O32 Co1 N67 171.79(15) . . ?
O32 Co1 N60 89.11(14) . . ?
O32 Co1 N57 86.31(16) . . ?
O32 Co1 N64 97.03(16) . . ?
N67 Co1 N57 90.68(16) . . ?
N67 Co1 N64 86.40(16) . . ?
N60 Co1 N67 98.32(15) . . ?
N60 Co1 N57 86.11(18) . . ?
N60 Co1 N64 91.02(17) . . ?
N64 Co1 N57 175.57(16) . . ?
O31 Cr2 O33 83.68(13) . . ?
O31 Cr2 N44 88.23(15) . . ?
O31 Cr2 N47 87.68(14) . . ?
O31 Cr2 N40 173.15(16) . . ?
O31 Cr2 N37 95.05(15) . . ?
O33 Cr2 N44 96.78(16) . . ?
O33 Cr2 N47 170.86(15) . . ?
O33 Cr2 N40 89.56(15) . . ?
O33 Cr2 N37 86.53(16) . . ?
N44 Cr2 N37 175.59(16) . . ?
N47 Cr2 N44 85.91(17) . . ?
N47 Cr2 N40 99.13(15) . . ?
N47 Cr2 N37 91.27(17) . . ?
N40 Cr2 N44 91.47(16) . . ?
N40 Cr2 N37 85.63(16) . . ?
F5 P3 F7 89.77(19) . . ?
F4 P3 F7 89.9(2) . . ?
F4 P3 F5 178.5(2) . . ?
F4 P3 F9 89.3(2) . . ?
F9 P3 F7 89.5(2) . . ?
F9 P3 F5 89.3(2) . . ?
F6 P3 F7 179.1(2) . . ?
F6 P3 F5 89.8(2) . . ?
F6 P3 F4 90.50(19) . . ?
F6 P3 F9 89.8(2) . . ?
F6 P3 F8 90.3(2) . . ?
F8 P3 F7 90.5(2) . . ?
F8 P3 F5 90.8(2) . . ?
F8 P3 F4 90.7(2) . . ?
F8 P3 F9 179.9(3) . . ?
F14 P10 F12 89.50(18) . . ?
F14 P10 F11 90.92(19) . . ?
F14 P10 F13 178.7(2) . . ?
F14 P10 F15 89.3(2) . . ?
F12 P10 F11 179.3(2) . . ?
F16 P10 F14 90.2(2) . . ?
F16 P10 F12 89.2(2) . . ?
F16 P10 F11 91.4(2) . . ?
F16 P10 F13 91.0(2) . . ?
F16 P10 F15 179.4(2) . . ?
F13 P10 F12 90.56(19) . . ?
F13 P10 F11 89.01(19) . . ?
F13 P10 F15 89.4(2) . . ?
F15 P10 F12 90.4(2) . . ?
F15 P10 F11 89.08(19) . . ?
F19 P17 F21 90.3(2) . . ?
F19 P17 F18 89.9(2) . . ?
F19 P17 F23 178.5(3) . . ?
F19 P17 F20 90.6(2) . . ?
F19 P17 F22 91.2(3) . . ?
F18 P17 F21 89.0(2) . . ?
F23 P17 F21 88.4(2) . . ?
F23 P17 F18 90.9(3) . . ?
F20 P17 F21 90.0(2) . . ?
F20 P17 F18 179.0(3) . . ?
F20 P17 F23 88.6(3) . . ?
F22 P17 F21 178.2(3) . . ?
F22 P17 F18 89.9(3) . . ?
F22 P17 F23 90.1(3) . . ?
F22 P17 F20 91.0(3) . . ?
C24 O30 Co1 112.4(3) . . ?
C28 O31 Cr2 113.7(3) . . ?
C27 O33 Cr2 112.7(3) . . ?
C25 O32 Co1 112.2(3) . . ?
Cr2 N44 H44 105.1 . . ?
C43 N44 Cr2 122.1(3) . . ?
C43 N44 H44 105.1 . . ?
C45 N44 Cr2 106.7(3) . . ?
C45 N44 H44 105.1 . . ?
C45 N44 C43 111.5(4) . . ?
Co1 N67 H67 108.7 . . ?
C54 N67 Co1 116.0(3) . . ?
C54 N67 H67 108.7 . . ?
C66 N67 Co1 105.7(3) . . ?
C66 N67 H67 108.7 . . ?
C66 N67 C54 108.8(4) . . ?
Cr2 N47 H47 108.2 . . ?
C46 N47 Cr2 103.7(3) . . ?
C46 N47 H47 108.2 . . ?
C34 N47 Cr2 117.8(3) . . ?
C34 N47 H47 108.2 . . ?
C34 N47 C46 110.4(4) . . ?
Cr2 N40 H40 107.3 . . ?
C39 N40 Cr2 103.7(3) . . ?
C39 N40 H40 107.3 . . ?
C39 N40 C41 110.5(4) . . ?
C41 N40 Cr2 120.3(3) . . ?
C41 N40 H40 107.3 . . ?
Co1 N60 H60 107.9 . . ?
C61 N60 Co1 118.1(3) . . ?
C61 N60 H60 107.9 . . ?
C59 N60 Co1 105.6(3) . . ?
C59 N60 H60 107.9 . . ?
C59 N60 C61 109.0(4) . . ?
Co1 N57 H57 104.5 . . ?
C56 N57 Co1 122.5(3) . . ?
C56 N57 H57 104.5 . . ?
C58 N57 Co1 106.6(3) . . ?
C58 N57 H57 104.5 . . ?
C58 N57 C56 112.5(4) . . ?
Cr2 N37 H37 104.6 . . ?
C38 N37 Cr2 106.7(3) . . ?
C38 N37 H37 104.6 . . ?
C38 N37 C36 111.3(4) . . ?
C36 N37 Cr2 123.3(3) . . ?
C36 N37 H37 104.6 . . ?
Co1 N64 H64 104.9 . . ?
C65 N64 Co1 106.1(3) . . ?
C65 N64 H64 104.9 . . ?
C65 N64 C63 112.1(4) . . ?
C63 N64 Co1 122.4(3) . . ?
C63 N64 H64 104.9 . . ?
N40 C39 H39A 109.9 . . ?
N40 C39 H39B 109.9 . . ?
N40 C39 C38 109.0(4) . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
O31 C28 C29 123.9(4) . . ?
O31 C28 C27 114.9(4) . . ?
C29 C28 C27 121.1(4) . . ?
O30 C24 C29 123.8(4) . . ?
O30 C24 C25 115.3(4) . . ?
C29 C24 C25 120.9(4) . . ?
N57 C56 C55 108.9(4) . . ?
N57 C56 C70 110.9(4) . . ?
N57 C56 C72 108.9(4) . . ?
C70 C56 C55 108.1(4) . . ?
C72 C56 C55 112.0(5) . . ?
C72 C56 C70 108.1(4) . . ?
N47 C46 H46A 109.9 . . ?
N47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 N47 109.1(4) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
N40 C41 H41 108.5 . . ?
N40 C41 C53 110.2(4) . . ?
N40 C41 C42 112.1(4) . . ?
C53 C41 H41 108.5 . . ?
C42 C41 H41 108.5 . . ?
C42 C41 C53 108.9(4) . . ?
N60 C61 H61 108.3 . . ?
N60 C61 C73 110.0(4) . . ?
C73 C61 H61 108.3 . . ?
C62 C61 N60 112.7(4) . . ?
C62 C61 H61 108.3 . . ?
C62 C61 C73 109.0(4) . . ?
N47 C34 H34 108.2 . . ?
N47 C34 C35 110.9(4) . . ?
N47 C34 C48 111.0(4) . . ?
C35 C34 H34 108.2 . . ?
C35 C34 C48 110.2(4) . . ?
C48 C34 H34 108.2 . . ?
C56 C55 H55A 108.0 . . ?
C56 C55 H55B 108.0 . . ?
H55A C55 H55B 107.3 . . ?
C54 C55 C56 117.1(4) . . ?
C54 C55 H55A 108.0 . . ?
C54 C55 H55B 108.0 . . ?
C28 C29 C24 118.2(4) . . ?
C28 C29 H29 120.9 . . ?
C24 C29 H29 120.9 . . ?
O33 C27 C28 114.9(4) . . ?
O33 C27 C26 124.1(4) . . ?
C26 C27 C28 121.0(4) . . ?
O32 C25 C24 115.2(4) . . ?
O32 C25 C26 124.0(4) . . ?
C26 C25 C24 120.8(4) . . ?
C61 C73 H73A 109.5 . . ?
C61 C73 H73B 109.5 . . ?
C61 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C50 H50A 109.5 . . ?
C36 C50 H50B 109.5 . . ?
C36 C50 H50C 109.5 . . ?
N67 C54 C55 111.6(4) . . ?
N67 C54 H54 107.9 . . ?
N67 C54 C68 111.1(4) . . ?
C55 C54 H54 107.9 . . ?
C68 C54 C55 110.3(4) . . ?
C68 C54 H54 107.9 . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C41 C42 H42A 107.8 . . ?
C41 C42 H42B 107.8 . . ?
C41 C42 C43 117.9(4) . . ?
H42A C42 H42B 107.2 . . ?
C43 C42 H42A 107.8 . . ?
C43 C42 H42B 107.8 . . ?
C34 C35 H35A 107.7 . . ?
C34 C35 H35B 107.7 . . ?
C34 C35 C36 118.3(4) . . ?
H35A C35 H35B 107.1 . . ?
C36 C35 H35A 107.7 . . ?
C36 C35 H35B 107.7 . . ?
N44 C43 C42 109.8(4) . . ?
N44 C43 C51 110.9(4) . . ?
N44 C43 C49 108.3(4) . . ?
C51 C43 C42 109.4(4) . . ?
C49 C43 C42 111.1(4) . . ?
C49 C43 C51 107.3(4) . . ?
N64 C65 H65A 109.7 . . ?
N64 C65 H65B 109.7 . . ?
N64 C65 C66 109.8(4) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
N44 C45 H45A 109.7 . . ?
N44 C45 H45B 109.7 . . ?
C46 C45 N44 110.0(4) . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C34 C48 H48A 109.5 . . ?
C34 C48 H48B 109.5 . . ?
C34 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N67 C66 H66A 110.0 . . ?
N67 C66 H66B 110.0 . . ?
C65 C66 N67 108.6(4) . . ?
C65 C66 H66A 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.3 . . ?
N37 C38 H38A 109.9 . . ?
N37 C38 H38B 109.9 . . ?
C39 C38 N37 108.8(4) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C61 C62 H62A 107.7 . . ?
C61 C62 H62B 107.7 . . ?
C61 C62 C63 118.4(4) . . ?
H62A C62 H62B 107.1 . . ?
C63 C62 H62A 107.7 . . ?
C63 C62 H62B 107.7 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C36 C52 H52A 109.5 . . ?
C36 C52 H52B 109.5 . . ?
C36 C52 H52C 109.5 . . ?
N64 C63 C62 108.9(4) . . ?
N64 C63 C71 110.7(5) . . ?
N64 C63 C69 109.5(4) . . ?
C62 C63 C71 109.7(4) . . ?
C62 C63 C69 111.1(5) . . ?
C71 C63 C69 107.1(4) . . ?
N60 C59 H59A 109.9 . . ?
N60 C59 H59B 109.9 . . ?
N60 C59 C58 109.1(4) . . ?
H59A C59 H59B 108.3 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
N57 C58 C59 109.1(4) . . ?
N57 C58 H58A 109.9 . . ?
N57 C58 H58B 109.9 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C56 C70 H70A 109.5 . . ?
C56 C70 H70B 109.5 . . ?
C56 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C54 C68 H68A 109.5 . . ?
C54 C68 H68B 109.5 . . ?
C54 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C56 C72 H72A 109.5 . . ?
C56 C72 H72B 109.5 . . ?
C56 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N37 C36 C50 111.2(4) . . ?
N37 C36 C35 107.9(4) . . ?
N37 C36 C52 107.7(4) . . ?
C50 C36 C35 109.8(4) . . ?
C52 C36 C50 107.9(4) . . ?
C52 C36 C35 112.3(5) . . ?
C63 C71 H71A 109.5 . . ?
C63 C71 H71B 109.5 . . ?
C63 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O30 C24 C29 177.5(4) . . . . ?
Co1 O30 C24 C25 -2.9(5) . . . . ?
Co1 O32 C25 C24 3.8(6) . . . . ?
Co1 O32 C25 C26 -175.7(4) . . . . ?
Co1 N67 C54 C55 -63.7(4) . . . . ?
Co1 N67 C54 C68 172.7(3) . . . . ?
Co1 N67 C66 C65 43.2(4) . . . . ?
Co1 N60 C61 C73 -179.0(3) . . . . ?
Co1 N60 C61 C62 -57.1(5) . . . . ?
Co1 N60 C59 C58 44.9(4) . . . . ?
Co1 N57 C56 C55 51.0(5) . . . . ?
Co1 N57 C56 C70 169.8(3) . . . . ?
Co1 N57 C56 C72 -71.4(5) . . . . ?
Co1 N57 C58 C59 34.0(4) . . . . ?
Co1 N64 C65 C66 36.3(4) . . . . ?
Co1 N64 C63 C62 53.2(5) . . . . ?
Co1 N64 C63 C71 173.8(3) . . . . ?
Co1 N64 C63 C69 -68.4(5) . . . . ?
Cr2 O31 C28 C29 -174.9(4) . . . . ?
Cr2 O31 C28 C27 2.6(5) . . . . ?
Cr2 O33 C27 C28 -0.8(5) . . . . ?
Cr2 O33 C27 C26 179.5(4) . . . . ?
Cr2 N44 C43 C42 51.8(5) . . . . ?
Cr2 N44 C43 C51 172.8(3) . . . . ?
Cr2 N44 C43 C49 -69.7(4) . . . . ?
Cr2 N44 C45 C46 32.6(5) . . . . ?
Cr2 N47 C46 C45 47.1(4) . . . . ?
Cr2 N47 C34 C35 -58.9(5) . . . . ?
Cr2 N47 C34 C48 178.3(3) . . . . ?
Cr2 N40 C39 C38 49.5(4) . . . . ?
Cr2 N40 C41 C53 -174.7(3) . . . . ?
Cr2 N40 C41 C42 -53.2(5) . . . . ?
Cr2 N37 C38 C39 32.1(5) . . . . ?
Cr2 N37 C36 C50 169.7(3) . . . . ?
Cr2 N37 C36 C35 49.2(5) . . . . ?
Cr2 N37 C36 C52 -72.3(5) . . . . ?
O30 C24 C29 C28 -179.3(5) . . . . ?
O30 C24 C25 O32 -0.6(7) . . . . ?
O30 C24 C25 C26 178.9(5) . . . . ?
O31 C28 C29 C24 178.8(4) . . . . ?
O31 C28 C27 O33 -1.2(6) . . . . ?
O31 C28 C27 C26 178.6(4) . . . . ?
O33 C27 C26 C25 -176.9(5) . . . . ?
O32 C25 C26 C27 178.6(5) . . . . ?
N47 C46 C45 N44 -55.2(5) . . . . ?
N47 C34 C35 C36 73.3(6) . . . . ?
N40 C39 C38 N37 -56.2(5) . . . . ?
N40 C41 C42 C43 67.8(5) . . . . ?
N60 C61 C62 C63 66.2(6) . . . . ?
N60 C59 C58 N57 -54.1(5) . . . . ?
N57 C56 C55 C54 -61.6(6) . . . . ?
N64 C65 C66 N67 -54.4(5) . . . . ?
C39 N40 C41 C53 64.7(5) . . . . ?
C39 N40 C41 C42 -173.8(4) . . . . ?
C28 C27 C26 C25 3.4(8) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C56 N57 C58 C59 171.0(4) . . . . ?
C56 C55 C54 N67 71.1(5) . . . . ?
C56 C55 C54 C68 -164.8(4) . . . . ?
C46 N47 C34 C35 -177.7(4) . . . . ?
C46 N47 C34 C48 59.4(5) . . . . ?
C41 N40 C39 C38 179.6(4) . . . . ?
C41 C42 C43 N44 -65.9(5) . . . . ?
C41 C42 C43 C51 172.1(4) . . . . ?
C41 C42 C43 C49 53.8(6) . . . . ?
C61 N60 C59 C58 172.8(4) . . . . ?
C61 C62 C63 N64 -62.0(6) . . . . ?
C61 C62 C63 C71 176.8(5) . . . . ?
C61 C62 C63 C69 58.7(6) . . . . ?
C34 N47 C46 C45 174.2(4) . . . . ?
C34 C35 C36 N37 -65.4(6) . . . . ?
C34 C35 C36 C50 173.3(5) . . . . ?
C34 C35 C36 C52 53.2(6) . . . . ?
C29 C28 C27 O33 176.4(5) . . . . ?
C29 C28 C27 C26 -3.9(8) . . . . ?
C29 C24 C25 O32 179.0(5) . . . . ?
C29 C24 C25 C26 -1.6(8) . . . . ?
C27 C28 C29 C24 1.4(8) . . . . ?
C25 C24 C29 C28 1.2(7) . . . . ?
C73 C61 C62 C63 -171.4(4) . . . . ?
C53 C41 C42 C43 -170.1(4) . . . . ?
C54 N67 C66 C65 168.4(4) . . . . ?
C43 N44 C45 C46 168.2(4) . . . . ?
C65 N64 C63 C62 -74.5(5) . . . . ?
C65 N64 C63 C71 46.1(5) . . . . ?
C65 N64 C63 C69 163.9(5) . . . . ?
C45 N44 C43 C42 -75.9(5) . . . . ?
C45 N44 C43 C51 45.2(5) . . . . ?
C45 N44 C43 C49 162.7(4) . . . . ?
C48 C34 C35 C36 -163.4(4) . . . . ?
C66 N67 C54 C55 177.3(4) . . . . ?
C66 N67 C54 C68 53.7(5) . . . . ?
C38 N37 C36 C50 40.8(6) . . . . ?
C38 N37 C36 C35 -79.6(5) . . . . ?
C38 N37 C36 C52 158.9(4) . . . . ?
C63 N64 C65 C66 172.2(4) . . . . ?
C59 N60 C61 C73 60.6(5) . . . . ?
C59 N60 C61 C62 -177.6(4) . . . . ?
C58 N57 C56 C55 -78.2(5) . . . . ?
C58 N57 C56 C70 40.7(5) . . . . ?
C58 N57 C56 C72 159.5(4) . . . . ?
C70 C56 C55 C54 177.8(4) . . . . ?
C72 C56 C55 C54 58.9(6) . . . . ?
C36 N37 C38 C39 169.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.650
_oxdiff_exptl_absorpt_empirical_full_min 0.400
