# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_181024lxy-2
_database_code_depnum_ccdc_archive 'CCDC 1965808'
loop_
_audit_author_name
_audit_author_address
'Wenguang Wang'
;Shandong University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Co N P S, C H2 Cl2, B F4'
_chemical_formula_sum            'C31 H34 B Cl2 Co F4 N P S'
_chemical_formula_weight         700.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.0169(4)
_cell_length_b                   19.1954(5)
_cell_length_c                   9.2687(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3205.49(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3020
_cell_measurement_theta_min      4.5690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9625
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        67.055
_diffrn_reflns_theta_max         67.055
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_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    -82.00 -56.00   1.00    7.00    --  -86.25   8.00-118.00   26
  2  ω   -159.00-120.00   1.00    7.00    --  -86.25-126.00-117.00   39
  3  ω     69.00 114.00   1.00    7.00    --  106.49-148.00 166.00   45
  4  ω    -61.00  10.00   1.00    1.55    --  -48.45  37.00 -60.00   71
  5  ω   -118.00 -40.00   1.00    1.55    --  -48.45 -57.00 -30.00   78
  6  ω   -115.00 -70.00   1.00    7.00    --  -86.25-126.00-117.00   45
  7  ω     39.00 120.00   1.00    7.00    --  106.49 -15.00 150.00   81
  8  ω     73.00 108.00   1.00    7.00    --  106.49 -94.00   0.00   35
  9  ω     35.00  60.00   1.00    7.00    --  106.49 -94.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158964000
_diffrn_orient_matrix_UB_12      -0.0784640000
_diffrn_orient_matrix_UB_13      -0.0157197000
_diffrn_orient_matrix_UB_21      -0.0838590000
_diffrn_orient_matrix_UB_22      -0.0154908000
_diffrn_orient_matrix_UB_23      0.0072999000
_diffrn_orient_matrix_UB_31      -0.0053842000
_diffrn_orient_matrix_UB_32      0.0067709000
_diffrn_orient_matrix_UB_33      -0.1652603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.440
_reflns_Friedel_fraction_full    0.501
_reflns_Friedel_fraction_max     0.501
_reflns_number_gt                3920
_reflns_number_total             4363
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 1039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.107
_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)+(0.0088P)²+9.7307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.055) H1B(0.055) H1C(0.055) H2(0.039) H4AA(0.042)
 H6AA(0.038) H5AA(0.037) H3BA(0.049) H2BA(0.04) H4BA(0.041) H8BA(0.035)
 H5BA(0.045) H1BA(0.044) H6BA(0.036) H7BA(0.07) H7BB(0.07) H7BC(0.07)
 H0CA(0.035) H7CA(0.049) H3CA(0.054) H3CB(0.054) H3CC(0.054) H8CA(0.049)
 H4CA(0.067) H4CB(0.067) H4CC(0.067) H1DA(0.073) H1DB(0.073) H1DC(0.073)
 H0DA(0.076) H0DB(0.076) H0DC(0.076) H2DA(0.085) H2DB(0.085)
 Fixed X: H1A(0.5685) H1B(0.5289) H1C(0.5905) H2(0.8522) H4AA(0.9918)
 H6AA(0.5665) H5AA(0.8819) H3BA(1.0303) H2BA(0.5888) H4BA(0.6393) H8BA(0.6804)
 H5BA(0.9263) H1BA(0.8075) H6BA(0.8843) H7BA(0.6133) H7BB(0.5454) H7BC(0.5686)
 H0CA(0.7311) H7CA(0.9586) H3CA(0.6721) H3CB(0.6724) H3CC(0.7471) H8CA(0.8899)
 H4CA(0.7915) H4CB(0.763) H4CC(0.8253) H1DA(0.7636) H1DB(0.6802) H1DC(0.7135)
 H0DA(0.9175) H0DB(0.978) H0DC(0.9553) H2DA(0.4404) H2DB(0.3798)
 Fixed Y: H1A(0.4923) H1B(0.558) H1C(0.5194) H2(0.4221) H4AA(0.6161)
 H6AA(0.3476) H5AA(0.3575) H3BA(0.545) H2BA(0.3132) H4BA(0.4327) H8BA(0.3676)
 H5BA(0.2746) H1BA(0.3596) H6BA(0.5921) H7BA(0.567) H7BB(0.6017) H7BC(0.5253)
 H0CA(0.4875) H7CA(0.4497) H3CA(0.5891) H3CB(0.6705) H3CC(0.6289) H8CA(0.2762)
 H4CA(0.7191) H4CB(0.7626) H4CC(0.7066) H1DA(0.701) H1DB(0.7191) H1DC(0.6486)
 H0DA(0.6208) H0DB(0.5849) H0DC(0.6625) H2DA(0.7122) H2DB(0.6588)
 Fixed Z: H1A(0.4623) H1B(0.5269) H1C(0.6159) H2(0.7955) H4AA(0.6751)
 H6AA(0.8681) H5AA(0.5736) H3BA(0.8579) H2BA(0.6325) H4BA(0.9715) H8BA(0.4974)
 H5BA(0.4125) H1BA(0.0937) H6BA(0.5473) H7BA(0.1016) H7BB(0.1791) H7BC(0.218)
 H0CA(0.8416) H7CA(0.9238) H3CA(0.7376) H3CB(0.725) H3CC(0.7142) H8CA(0.175)
 H4CA(0.5593) H4CB(0.4275) H4CC(0.4055) H1DA(0.1576) H1DB(0.1278) H1DC(0.0718)
 H0DA(0.0256) H0DB(0.1218) H0DC(0.1511) H2DA(0.6375) H2DB(0.6881)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co0A Co 0.73798(6) 0.55739(6) 0.38120(15) 0.0251(3) Uani 1 1 d . . . . .
S S 0.72252(12) 0.46705(11) 0.2303(2) 0.0363(5) Uani 1 1 d . . . . .
P P 0.78098(9) 0.47918(9) 0.5393(2) 0.0215(4) Uani 1 1 d . . . . .
N0AA N 0.8322(4) 0.5762(3) 0.2910(8) 0.0310(15) Uani 1 1 d . . . . .
C C 0.8571(4) 0.5036(3) 0.6568(8) 0.0227(16) Uani 1 1 d . . . . .
C1 C 0.5750(4) 0.5330(4) 0.5209(11) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.5685 0.4923 0.4623 0.055 Uiso 1 1 calc R U . . .
H1B H 0.5289 0.5580 0.5269 0.055 Uiso 1 1 calc R U . . .
H1C H 0.5905 0.5194 0.6159 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8799(4) 0.4612(4) 0.7706(9) 0.0325(19) Uani 1 1 d . . . . .
H2 H 0.8522 0.4221 0.7955 0.039 Uiso 1 1 calc R U . . .
C4AA C 0.9637(4) 0.5771(4) 0.6989(10) 0.035(2) Uani 1 1 d . . . . .
H4AA H 0.9918 0.6161 0.6751 0.042 Uiso 1 1 calc R U . . .
C8AA C 0.7227(4) 0.6636(4) 0.4286(9) 0.0294(18) Uani 1 1 d . . . . .
C3AA C 0.8180(4) 0.4098(4) 0.4273(9) 0.0254(17) Uani 1 1 d . . . . .
C1AA C 0.6366(4) 0.5974(4) 0.3049(9) 0.0304(19) Uani 1 1 d . . . . .
C9AA C 0.6854(4) 0.6226(4) 0.5315(9) 0.0261(16) Uani 1 1 d . . . . .
C6AA C 0.6041(4) 0.3686(4) 0.8149(9) 0.0319(18) Uani 1 1 d . . . . .
H6AA H 0.5665 0.3476 0.8681 0.038 Uiso 1 1 calc R U . . .
C7AA C 0.8799(4) 0.5939(4) 0.2204(10) 0.0312(18) Uani 1 1 d . . . . .
C5AA C 0.8672(4) 0.3583(4) 0.4775(10) 0.0305(18) Uani 1 1 d . . . . .
H5AA H 0.8819 0.3575 0.5736 0.037 Uiso 1 1 calc R U . . .
C3BA C 0.9866(4) 0.5352(4) 0.8087(10) 0.041(2) Uani 1 1 d . . . . .
H3BA H 1.0303 0.5450 0.8579 0.049 Uiso 1 1 calc R U . . .
C2BA C 0.6171(4) 0.3486(4) 0.6735(9) 0.0332(19) Uani 1 1 d . . . . .
H2BA H 0.5888 0.3132 0.6325 0.040 Uiso 1 1 calc R U . . .
C9BA C 0.7148(4) 0.4345(3) 0.6554(8) 0.0238(16) Uani 1 1 d . . . . .
C4BA C 0.6474(4) 0.4200(4) 0.8760(10) 0.0344(18) Uani 1 1 d . . . . .
H4BA H 0.6393 0.4327 0.9715 0.041 Uiso 1 1 calc R U . . .
C8BA C 0.6720(4) 0.3810(4) 0.5924(9) 0.0294(18) Uani 1 1 d . . . . .
H8BA H 0.6804 0.3676 0.4974 0.035 Uiso 1 1 calc R U . . .
C5BA C 0.8934(4) 0.3087(4) 0.3807(12) 0.037(2) Uani 1 1 d . . . . .
H5BA H 0.9263 0.2746 0.4125 0.045 Uiso 1 1 calc R U . . .
C1BA C 0.8216(5) 0.3593(4) 0.1902(10) 0.037(2) Uani 1 1 d . . . . .
H1BA H 0.8075 0.3596 0.0937 0.044 Uiso 1 1 calc R U . . .
C6BA C 0.8993(4) 0.5628(4) 0.6216(9) 0.0302(18) Uani 1 1 d . . . . .
H6BA H 0.8843 0.5921 0.5473 0.036 Uiso 1 1 calc R U . . .
C7BA C 0.5866(5) 0.5705(5) 0.1909(12) 0.047(2) Uani 1 1 d . . . . .
H7BA H 0.6133 0.5670 0.1016 0.070 Uiso 1 1 calc R U . . .
H7BB H 0.5454 0.6017 0.1791 0.070 Uiso 1 1 calc R U . . .
H7BC H 0.5686 0.5253 0.2180 0.070 Uiso 1 1 calc R U . . .
C0BA C 0.7925(4) 0.4092(4) 0.2850(9) 0.0281(18) Uani 1 1 d . . . . .
C0CA C 0.7024(4) 0.4530(4) 0.7985(9) 0.0294(17) Uani 1 1 d . . . . .
H0CA H 0.7311 0.4875 0.8416 0.035 Uiso 1 1 calc R U . . .
C7CA C 0.9440(4) 0.4776(4) 0.8467(10) 0.041(2) Uani 1 1 d . . . . .
H7CA H 0.9586 0.4497 0.9238 0.049 Uiso 1 1 calc R U . . .
C3CA C 0.6951(5) 0.6283(4) 0.6914(9) 0.036(2) Uani 1 1 d . . . . .
H3CA H 0.6721 0.5891 0.7376 0.054 Uiso 1 1 calc R U . . .
H3CB H 0.6724 0.6705 0.7250 0.054 Uiso 1 1 calc R U . . .
H3CC H 0.7471 0.6289 0.7142 0.054 Uiso 1 1 calc R U . . .
C1CA C 0.6927(4) 0.6472(4) 0.2883(10) 0.035(2) Uani 1 1 d . . . . .
C8CA C 0.8714(5) 0.3093(4) 0.2388(11) 0.041(2) Uani 1 1 d . . . . .
H8CA H 0.8899 0.2762 0.1750 0.049 Uiso 1 1 calc R U . . .
C2CA C 0.6328(4) 0.5789(4) 0.4548(10) 0.032(2) Uani 1 1 d . . . . .
C4CA C 0.7809(5) 0.7179(4) 0.4579(12) 0.045(2) Uani 1 1 d . . . . .
H4CA H 0.7915 0.7191 0.5593 0.067 Uiso 1 1 calc R U . . .
H4CB H 0.7630 0.7626 0.4275 0.067 Uiso 1 1 calc R U . . .
H4CC H 0.8253 0.7066 0.4055 0.067 Uiso 1 1 calc R U . . .
C1DA C 0.7145(5) 0.6822(5) 0.1487(11) 0.048(2) Uani 1 1 d . . . . .
H1DA H 0.7636 0.7010 0.1576 0.073 Uiso 1 1 calc R U . . .
H1DB H 0.6802 0.7191 0.1278 0.073 Uiso 1 1 calc R U . . .
H1DC H 0.7135 0.6486 0.0718 0.073 Uiso 1 1 calc R U . . .
C0DA C 0.9376(5) 0.6176(5) 0.1212(11) 0.051(3) Uani 1 1 d . . . . .
H0DA H 0.9175 0.6208 0.0256 0.076 Uiso 1 1 calc R U . . .
H0DB H 0.9780 0.5849 0.1218 0.076 Uiso 1 1 calc R U . . .
H0DC H 0.9553 0.6625 0.1511 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37643(19) 0.75547(14) 0.8273(3) 0.0723(8) Uani 1 1 d . . . . .
Cl2 Cl 0.48578(17) 0.64406(15) 0.8170(4) 0.0772(9) Uani 1 1 d . . . . .
C2DA C 0.4178(6) 0.6908(6) 0.7215(13) 0.071(4) Uani 1 1 d . . . . .
H2DA H 0.4404 0.7122 0.6375 0.085 Uiso 1 1 calc R U . . .
H2DB H 0.3798 0.6588 0.6881 0.085 Uiso 1 1 calc R U . . .
F4AA F 0.5321(3) 0.7444(3) 0.2363(6) 0.0452(13) Uani 1 1 d . . . . .
F5AA F 0.6104(3) 0.8028(3) 0.3838(7) 0.0544(14) Uani 1 1 d . . . . .
F6AA F 0.4853(3) 0.8131(3) 0.4143(6) 0.0571(16) Uani 1 1 d . . . . .
F3AA F 0.5428(3) 0.7124(2) 0.4717(5) 0.0398(12) Uani 1 1 d . . . . .
B9CA B 0.5436(5) 0.7684(4) 0.3771(13) 0.034(2) 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
Co0A S 2.245(2) . ?
Co0A P 2.236(2) . ?
Co0A N0AA 1.926(7) . ?
Co0A C8AA 2.104(7) . ?
Co0A C1AA 2.104(8) . ?
Co0A C9AA 2.099(8) . ?
Co0A C1CA 2.093(8) . ?
Co0A C2CA 2.055(8) . ?
S C0BA 1.755(8) . ?
P C 1.813(7) . ?
P C3AA 1.816(8) . ?
P C9BA 1.821(8) . ?
N0AA C7AA 1.133(10) . ?
C C2 1.394(11) . ?
C C6BA 1.404(10) . ?
C1 C2CA 1.495(11) . ?
C2 C7CA 1.390(11) . ?
C4AA C3BA 1.360(12) . ?
C4AA C6BA 1.391(11) . ?
C8AA C9AA 1.408(11) . ?
C8AA C1CA 1.443(12) . ?
C8AA C4CA 1.502(11) . ?
C3AA C5AA 1.407(10) . ?
C3AA C0BA 1.397(11) . ?
C1AA C7BA 1.482(12) . ?
C1AA C1CA 1.401(11) . ?
C1AA C2CA 1.436(12) . ?
C9AA C3CA 1.496(12) . ?
C9AA C2CA 1.451(11) . ?
C6AA C2BA 1.386(12) . ?
C6AA C4BA 1.380(11) . ?
C7AA C0DA 1.459(12) . ?
C5AA C5BA 1.390(11) . ?
C3BA C7CA 1.391(12) . ?
C2BA C8BA 1.390(11) . ?
C9BA C8BA 1.410(10) . ?
C9BA C0CA 1.391(11) . ?
C4BA C0CA 1.379(11) . ?
C5BA C8CA 1.375(14) . ?
C1BA C0BA 1.402(11) . ?
C1BA C8CA 1.387(12) . ?
C1CA C1DA 1.510(12) . ?
Cl1 C2DA 1.748(13) . ?
Cl2 C2DA 1.758(13) . ?
F4AA B9CA 1.399(12) . ?
F5AA B9CA 1.376(10) . ?
F6AA B9CA 1.399(10) . ?
F3AA B9CA 1.387(11) . ?

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
P Co0A S 86.14(8) . . ?
N0AA Co0A S 89.0(2) . . ?
N0AA Co0A P 96.0(2) . . ?
N0AA Co0A C8AA 91.4(3) . . ?
N0AA Co0A C1AA 123.4(3) . . ?
N0AA Co0A C9AA 125.1(3) . . ?
N0AA Co0A C1CA 90.6(3) . . ?
N0AA Co0A C2CA 156.8(3) . . ?
C8AA Co0A S 149.6(2) . . ?
C8AA Co0A P 124.0(2) . . ?
C8AA Co0A C1AA 66.6(3) . . ?
C1AA Co0A S 88.0(2) . . ?
C1AA Co0A P 140.0(2) . . ?
C9AA Co0A S 144.9(2) . . ?
C9AA Co0A P 97.0(2) . . ?
C9AA Co0A C8AA 39.2(3) . . ?
C9AA Co0A C1AA 67.3(3) . . ?
C1CA Co0A S 109.4(3) . . ?
C1CA Co0A P 163.3(3) . . ?
C1CA Co0A C8AA 40.2(3) . . ?
C1CA Co0A C1AA 39.0(3) . . ?
C1CA Co0A C9AA 66.8(3) . . ?
C2CA Co0A S 104.3(2) . . ?
C2CA Co0A P 103.7(3) . . ?
C2CA Co0A C8AA 67.4(3) . . ?
C2CA Co0A C1AA 40.4(3) . . ?
C2CA Co0A C9AA 40.9(3) . . ?
C2CA Co0A C1CA 67.2(3) . . ?
C0BA S Co0A 102.7(3) . . ?
C P Co0A 118.8(2) . . ?
C P C3AA 104.8(3) . . ?
C P C9BA 105.2(3) . . ?
C3AA P Co0A 104.2(3) . . ?
C3AA P C9BA 103.4(3) . . ?
C9BA P Co0A 118.5(2) . . ?
C7AA N0AA Co0A 167.4(7) . . ?
C2 C P 121.7(5) . . ?
C2 C C6BA 119.2(7) . . ?
C6BA C P 118.7(6) . . ?
C7CA C2 C 119.8(7) . . ?
C3BA C4AA C6BA 121.4(8) . . ?
C9AA C8AA Co0A 70.2(4) . . ?
C9AA C8AA C1CA 108.0(6) . . ?
C9AA C8AA C4CA 126.8(8) . . ?
C1CA C8AA Co0A 69.5(4) . . ?
C1CA C8AA C4CA 125.1(8) . . ?
C4CA C8AA Co0A 128.2(6) . . ?
C5AA C3AA P 123.9(6) . . ?
C0BA C3AA P 115.2(6) . . ?
C0BA C3AA C5AA 120.9(7) . . ?
C7BA C1AA Co0A 129.8(6) . . ?
C1CA C1AA Co0A 70.1(4) . . ?
C1CA C1AA C7BA 126.8(8) . . ?
C1CA C1AA C2CA 108.0(7) . . ?
C2CA C1AA Co0A 68.0(5) . . ?
C2CA C1AA C7BA 125.1(8) . . ?
C8AA C9AA Co0A 70.6(4) . . ?
C8AA C9AA C3CA 125.0(7) . . ?
C8AA C9AA C2CA 107.7(7) . . ?
C3CA C9AA Co0A 130.4(5) . . ?
C2CA C9AA Co0A 68.0(4) . . ?
C2CA C9AA C3CA 127.1(7) . . ?
C4BA C6AA C2BA 119.3(8) . . ?
N0AA C7AA C0DA 175.9(9) . . ?
C5BA C5AA C3AA 118.8(8) . . ?
C4AA C3BA C7CA 119.5(7) . . ?
C6AA C2BA C8BA 120.6(8) . . ?
C8BA C9BA P 117.1(6) . . ?
C0CA C9BA P 123.2(6) . . ?
C0CA C9BA C8BA 119.6(7) . . ?
C0CA C4BA C6AA 121.5(8) . . ?
C2BA C8BA C9BA 119.4(8) . . ?
C8CA C5BA C5AA 120.8(8) . . ?
C8CA C1BA C0BA 120.7(9) . . ?
C4AA C6BA C 119.5(8) . . ?
C3AA C0BA S 120.2(6) . . ?
C3AA C0BA C1BA 118.3(8) . . ?
C1BA C0BA S 121.4(7) . . ?
C4BA C0CA C9BA 119.6(8) . . ?
C2 C7CA C3BA 120.6(8) . . ?
C8AA C1CA Co0A 70.3(4) . . ?
C8AA C1CA C1DA 125.3(7) . . ?
C1AA C1CA Co0A 70.9(5) . . ?
C1AA C1CA C8AA 108.7(7) . . ?
C1AA C1CA C1DA 125.8(8) . . ?
C1DA C1CA Co0A 128.1(6) . . ?
C5BA C8CA C1BA 120.3(8) . . ?
C1 C2CA Co0A 131.4(5) . . ?
C1AA C2CA Co0A 71.6(5) . . ?
C1AA C2CA C1 125.1(8) . . ?
C1AA C2CA C9AA 107.5(7) . . ?
C9AA C2CA Co0A 71.2(4) . . ?
C9AA C2CA C1 126.5(8) . . ?
Cl1 C2DA Cl2 112.1(7) . . ?
F5AA B9CA F4AA 109.2(8) . . ?
F5AA B9CA F6AA 110.6(7) . . ?
F5AA B9CA F3AA 110.6(7) . . ?
F6AA B9CA F4AA 108.8(7) . . ?
F3AA B9CA F4AA 109.5(7) . . ?
F3AA B9CA F6AA 108.2(8) . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.899
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# 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_181012lxy-1
_database_code_depnum_ccdc_archive 'CCDC 1965810'
loop_
_audit_author_name
_audit_author_address
'Wenguang Wang'
;Shandong University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H3 N2 O'
_chemical_formula_sum            'C14 H3 N2 O'
_chemical_formula_weight         215.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   23.4012(7)
_cell_length_b                   23.4012(7)
_cell_length_c                   5.73617(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2720.38(18)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    1827
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.7060
_cell_measurement_theta_min      3.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             981
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2191
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.644
_diffrn_reflns_theta_full        66.762
_diffrn_reflns_theta_max         66.762
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -45.00   1.00    0.19    --  -48.45 -43.00-122.00   62
  2  ω    -75.00 -24.00   1.00    0.95    --  -86.25 145.00  63.00   51
  3  ω     45.00 130.00   1.00    0.95    --  107.75-145.00  11.00   85
  4  ω     43.00 103.00   1.00    0.95    --  107.75 -99.00-180.00   60
  5  ω     88.00 178.00   1.00    0.95    --  107.75  80.00 173.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0602240000
_diffrn_orient_matrix_UB_12      -0.0018652000
_diffrn_orient_matrix_UB_13      -0.0996395000
_diffrn_orient_matrix_UB_21      0.0460929000
_diffrn_orient_matrix_UB_22      0.0685902000
_diffrn_orient_matrix_UB_23      0.1046822000
_diffrn_orient_matrix_UB_31      0.0050534000
_diffrn_orient_matrix_UB_32      -0.0326422000
_diffrn_orient_matrix_UB_33      0.2264258000
_diffrn_oxdiff_ac3_digest_frames 
;
01ea43b5395b16dbf06f80dc3458e7cce600348644d
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ef0c0d293ecab9589e34d4e418ab3f7afc01
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.295
_reflns_Friedel_fraction_full    0.293
_reflns_Friedel_fraction_max     0.293
_reflns_number_gt                1312
_reflns_number_total             1392
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.2(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.102
_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)+(0.1527P)²+3.7284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9(0.057) H11A(0.033) H11B(0.033)
 Fixed X: H9(-0.6031) H11A(-0.6173) H11B(-0.6704)
 Fixed Y: H9(-0.2991) H11A(-0.396) H11B(-0.3922)
 Fixed Z: H9(-0.1784) H11A(-0.7543) H11B(-0.6545)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O9 O -0.5881(2) -0.31959(19) -0.1109(7) 0.0383(10) Uani 1 1 d . . . . .
H9 H -0.6031 -0.2991 -0.1784 0.057 Uiso 1 1 calc GR . . . .
N11 N -0.6310(2) -0.3858(2) -0.6289(8) 0.0277(9) Uani 1 1 d . . . . .
H11A H -0.6173 -0.3960 -0.7543 0.033 Uiso 1 1 d GR . . . .
H11B H -0.6704 -0.3922 -0.6545 0.033 Uiso 1 1 d GR . . . .
N10 N -0.63134(19) -0.42536(19) -0.4369(7) 0.0242(9) Uani 1 1 d . . . . .
C12 C -0.6642(2) -0.4945(2) -0.4767(9) 0.0252(10) Uani 1 1 d . . . . .
C7 C -0.5662(2) -0.3958(2) -0.3237(8) 0.0259(10) Uani 1 1 d . . . . .
C8 C -0.5417(2) -0.3242(2) -0.2572(10) 0.0286(11) Uani 1 1 d . . . . .
C1 C -0.5157(2) -0.4024(2) -0.4676(9) 0.0252(10) Uani 1 1 d . . . . .
C13 C -0.6653(3) -0.5372(3) -0.3012(10) 0.0357(12) Uani 1 1 d . . . . .
C14 C -0.6991(3) -0.6050(3) -0.3326(13) 0.0443(14) Uani 1 1 d . . . . .
C2 C -0.4941(3) -0.4455(3) -0.3904(13) 0.0419(14) Uani 1 1 d . . . . .
C5 C -0.4446(3) -0.3763(4) -0.8050(12) 0.0479(16) Uani 1 1 d . . . . .
C6 C -0.4897(3) -0.3675(3) -0.6727(10) 0.0359(12) Uani 1 1 d . . . . .
C15 C -0.7337(3) -0.6322(3) -0.5351(13) 0.0488(16) Uani 1 1 d . . . . .
C17 C -0.7001(3) -0.5233(3) -0.6802(11) 0.0362(12) Uani 1 1 d . . . . .
C4 C -0.4243(3) -0.4192(4) -0.7290(16) 0.058(2) Uani 1 1 d . . . . .
C16 C -0.7348(3) -0.5916(3) -0.7064(13) 0.0495(16) Uani 1 1 d . . . . .
C3 C -0.4493(3) -0.4532(4) -0.5275(17) 0.059(2) 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
O9 C8 1.417(6) . ?
N11 N10 1.436(5) . ?
N10 C12 1.420(6) . ?
N10 C7 1.472(6) . ?
C12 C13 1.409(7) . ?
C12 C17 1.399(8) . ?
C7 C8 1.524(7) . ?
C7 C1 1.513(7) . ?
C1 C2 1.405(7) . ?
C1 C6 1.387(8) . ?
C13 C14 1.386(8) . ?
C14 C15 1.377(11) . ?
C2 C3 1.393(10) . ?
C5 C6 1.397(8) . ?
C5 C4 1.378(12) . ?
C15 C16 1.376(11) . ?
C17 C16 1.394(9) . ?
C4 C3 1.359(13) . ?

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
N11 N10 C7 111.4(4) . . ?
C12 N10 N11 115.9(4) . . ?
C12 N10 C7 116.7(4) . . ?
C13 C12 N10 120.0(5) . . ?
C17 C12 N10 122.4(4) . . ?
C17 C12 C13 117.5(5) . . ?
N10 C7 C8 111.1(4) . . ?
N10 C7 C1 112.9(4) . . ?
C1 C7 C8 111.5(4) . . ?
O9 C8 C7 110.5(4) . . ?
C2 C1 C7 118.7(5) . . ?
C6 C1 C7 122.5(5) . . ?
C6 C1 C2 118.8(5) . . ?
C14 C13 C12 121.1(5) . . ?
C15 C14 C13 120.5(6) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C5 C6 119.8(7) . . ?
C1 C6 C5 121.0(6) . . ?
C16 C15 C14 119.5(6) . . ?
C16 C17 C12 120.5(6) . . ?
C3 C4 C5 119.4(6) . . ?
C15 C16 C17 120.9(6) . . ?
C4 C3 C2 122.4(7) . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.368
####################################################################### 
# 
# 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_190319lxy-1
_database_code_depnum_ccdc_archive 'CCDC 1965809'
loop_
_audit_author_name
_audit_author_address
'Wenguang Wang'
;Shandong University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C34 H37 Co N2 P S), 2(B F4)'
_chemical_formula_sum            'C68 H74 B2 Co2 F8 N4 P2 S2'
_chemical_formula_weight         1364.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoPNSC
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.7390(4)
_cell_length_b                   10.70121(19)
_cell_length_c                   33.5410(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6367.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9403
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.5990
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19264
_diffrn_reflns_point_group_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -3.00   1.00    0.40    --  -48.45 101.00 -61.00   80
  2  ω   -137.00-111.00   1.00    3.85    --  -86.25 -52.00  61.00   26
  3  ω     34.00 110.00   1.00    3.85    --  106.49-101.00-165.00   76
  4  ω     53.00 126.00   1.00    3.85    --  106.49 -76.00 -74.00   73
  5  ω   -119.00 -70.00   1.00    0.40    --  -48.45-125.00   0.00   49
  6  ω    107.00 178.00   1.00    3.85    --  106.49  30.00-150.00   71
  7  ω     34.00 108.00   1.00    3.85    --  106.49 -94.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0707387000
_diffrn_orient_matrix_UB_12      -0.0545559000
_diffrn_orient_matrix_UB_13      0.0202445000
_diffrn_orient_matrix_UB_21      0.0139391000
_diffrn_orient_matrix_UB_22      -0.1260155000
_diffrn_orient_matrix_UB_23      -0.0209285000
_diffrn_orient_matrix_UB_31      0.0484019000
_diffrn_orient_matrix_UB_32      -0.0432389000
_diffrn_orient_matrix_UB_33      0.0355291000
_diffrn_oxdiff_ac3_digest_frames 
;
010089df98f5d76f58c0921224315a07040044924cc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.413
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.423
_reflns_number_gt                7144
_reflns_number_total             8080
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1825 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.166
_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)+(0.0759P)²+9.4316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H53(0.045) H54A(0.035) H54B(0.035) H1A(0.134) H1B(0.134)
 H1C(0.134) H2A(0.139) H2B(0.139) H2C(0.139) H3AA(0.141) H3AB(0.141)
 H3AC(0.141) H25(0.052) H26(0.058) H27(0.048) H28(0.04) H31(0.046) H32(0.056)
 H33(0.057) H34(0.059) H35(0.052) H37(0.051) H38(0.066) H39(0.064) H40(0.055)
 H41(0.049) H48(0.045) H49(0.056) H50(0.061) H51(0.062) H52(0.056) H83A(0.119)
 H83B(0.119) H83C(0.119) H84A(0.118) H84B(0.118) H84C(0.118) H61(0.051)
 H62A(0.042) H62B(0.042) H4(0.062) H5(0.077) H6(0.078) H7(0.063) H11(0.052)
 H12(0.069) H13(0.066) H14(0.07) H15(0.055) H17(0.056) H18(0.071) H19(0.067)
 H20(0.056) H21(0.046) H56(0.059) H57(0.084) H58(0.082) H59(0.07) H60(0.058)
 H73A(0.081) H73B(0.081) H73C(0.081) H74A(0.081) H74B(0.081) H74C(0.081)
 H75A(0.074) H75B(0.074) H75C(0.074) H76A(0.078) H76B(0.078) H76C(0.078)
 H77A(0.069) H77B(0.069) H77C(0.069)
 Fixed X: H53(0.3564) H54A(0.3672) H54B(0.3363) H1A(0.5745) H1B(0.6155)
 H1C(0.6331) H2A(0.6579) H2B(0.6476) H2C(0.6188) H3AA(0.5064) H3AB(0.4782)
 H3AC(0.4205) H25(0.4291) H26(0.4056) H27(0.4259) H28(0.4787) H31(0.6395)
 H32(0.7683) H33(0.8293) H34(0.7631) H35(0.633) H37(0.5587) H38(0.5118)
 H39(0.4115) H40(0.3627) H41(0.4108) H48(0.2348) H49(0.1299) H50(0.0916)
 H51(0.1646) H52(0.2705) H83A(0.3302) H83B(0.3442) H83C(0.317) H84A(0.3693)
 H84B(0.445) H84C(0.43) H61(0.7389) H62A(0.7156) H62B(0.7252) H4(0.7893)
 H5(0.7276) H6(0.7148) H7(0.7706) H11(0.9955) H12(1.1174) H13(1.1597)
 H14(1.0796) H15(0.9598) H17(0.88) H18(0.8202) H19(0.729) H20(0.7017)
 H21(0.7647) H56(0.5912) H57(0.4947) H58(0.4866) H59(0.5734) H60(0.6738)
 H73A(0.74) H73B(0.7973) H73C(0.7735) H74A(0.8788) H74B(0.9634) H74C(0.9392)
 H75A(1.006) H75B(0.9835) H75C(0.929) H76A(0.8009) H76B(0.8389) H76C(0.7659)
 H77A(1.0273) H77B(1.0703) H77C(1.046)
 Fixed Y: H53(0.6019) H54A(0.7944) H54B(0.7097) H1A(0.7052) H1B(0.5756)
 H1C(0.6669) H2A(0.5663) H2B(0.4208) H2C(0.5002) H3AA(0.3886) H3AB(0.2823)
 H3AC(0.3775) H25(0.7841) H26(0.9911) H27(1.1418) H28(1.088) H31(0.9286)
 H32(0.9528) H33(0.897) H34(0.8172) H35(0.7977) H37(1.0939) H38(1.2401)
 H39(1.1819) H40(0.9818) H41(0.8407) H48(0.8202) H49(0.895) H50(0.8095)
 H51(0.6529) H52(0.5806) H83A(0.415) H83B(0.3654) H83C(0.5032) H84A(0.5801)
 H84B(0.5523) H84C(0.6856) H61(0.9698) H62A(0.7703) H62B(0.7369) H4(0.5289)
 H5(0.6162) H6(0.8273) H7(0.9585) H11(0.468) H12(0.45) H13(0.5724) H14(0.7197)
 H15(0.7485) H17(0.3882) H18(0.2004) H19(0.1881) H20(0.3621) H21(0.5476)
 H56(0.7636) H57(0.7511) H58(0.8927) H59(1.0494) H60(1.0592) H73A(0.9123)
 H73B(0.9956) H73C(1.0329) H74A(1.1175) H74B(1.1031) H74C(1.0763) H75A(0.5953)
 H75B(0.5903) H75C(0.5355) H76A(0.5973) H76B(0.6515) H76C(0.714) H77A(0.8972)
 H77B(0.8711) H77C(0.7595)
 Fixed Z: H53(0.6835) H54A(0.6479) H54B(0.6134) H1A(0.5403) H1B(0.5378)
 H1C(0.5731) H2A(0.628) H2B(0.628) H2C(0.6642) H3AA(0.6834) H3AB(0.6549)
 H3AC(0.673) H25(0.7599) H26(0.7734) H27(0.7253) H28(0.6651) H31(0.5763)
 H32(0.5807) H33(0.6391) H34(0.6916) H35(0.6887) H37(0.6053) H38(0.5605)
 H39(0.5201) H40(0.5221) H41(0.5686) H48(0.6449) H49(0.6779) H50(0.7376)
 H51(0.7664) H52(0.7355) H83A(0.6244) H83B(0.581) H83C(0.5877) H84A(0.5332)
 H84B(0.5107) H84C(0.5284) H61(0.3772) H62A(0.334) H62B(0.3791) H4(0.4641)
 H5(0.5177) H6(0.5225) H7(0.4759) H11(0.3789) H12(0.402) H13(0.4532)
 H14(0.4811) H15(0.4546) H17(0.4283) H18(0.4158) H19(0.3666) H20(0.3272)
 H21(0.3375) H56(0.3712) H57(0.4177) H58(0.4693) H59(0.4742) H60(0.4297)
 H73A(0.2781) H73B(0.2545) H73C(0.2979) H74A(0.3257) H74B(0.313) H74C(0.3571)
 H75A(0.3234) H75B(0.2782) H75C(0.3106) H76A(0.28) H76B(0.2415) H76C(0.2587)
 H77A(0.3723) H77B(0.3324) H77C(0.3598)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47095(6) 0.64625(10) 0.62723(4) 0.0314(3) Uani 1 1 d . . . . .
S42 S 0.49405(12) 0.65161(18) 0.69371(7) 0.0377(5) Uani 1 1 d . . . . .
P29 P 0.51973(10) 0.84012(16) 0.62863(7) 0.0295(4) Uani 1 1 d . . . . .
N53 N 0.3257(4) 0.6345(6) 0.6666(2) 0.0372(16) Uani 1 1 d . . . . .
H53 H 0.3564 0.6019 0.6835 0.045 Uiso 1 1 d R . . . .
N54 N 0.3646(3) 0.7091(5) 0.6382(2) 0.0293(14) Uani 1 1 d . . . . .
H54A H 0.3672 0.7944 0.6479 0.035 Uiso 1 1 calc R . . . .
H54B H 0.3363 0.7097 0.6134 0.035 Uiso 1 1 calc R . . . .
C0AA C 0.4822(8) 0.4539(10) 0.6270(5) 0.0704(19) Uani 1 1 d . U . . .
C1 C 0.5945(9) 0.6368(14) 0.5555(5) 0.089(4) Uani 1 1 d . U . . .
H1A H 0.5745 0.7052 0.5403 0.134 Uiso 1 1 calc GR . . . .
H1B H 0.6155 0.5756 0.5378 0.134 Uiso 1 1 calc GR . . . .
H1C H 0.6331 0.6669 0.5731 0.134 Uiso 1 1 calc GR . . . .
C1AA C 0.5514(7) 0.5133(11) 0.6161(4) 0.0689(19) Uani 1 1 d . U . . .
C2 C 0.6254(8) 0.4989(14) 0.6358(5) 0.093(4) Uani 1 1 d . U . . .
H2A H 0.6579 0.5663 0.6280 0.139 Uiso 1 1 calc GR . . . .
H2B H 0.6476 0.4208 0.6280 0.139 Uiso 1 1 calc GR . . . .
H2C H 0.6188 0.5002 0.6642 0.139 Uiso 1 1 calc GR . . . .
C2AA C 0.5345(7) 0.5802(10) 0.5787(4) 0.0616(18) Uani 1 1 d . U . . .
C3AA C 0.4708(11) 0.3675(11) 0.6629(6) 0.094(4) Uani 1 1 d . U . . .
H3AA H 0.5064 0.3886 0.6834 0.141 Uiso 1 1 calc GR . . . .
H3AB H 0.4782 0.2823 0.6549 0.141 Uiso 1 1 calc GR . . . .
H3AC H 0.4205 0.3775 0.6730 0.141 Uiso 1 1 calc GR . . . .
C23 C 0.4840(4) 0.9010(7) 0.6761(3) 0.0301(16) Uani 1 1 d . . . . .
C24 C 0.4714(4) 0.8095(7) 0.7045(3) 0.0324(17) Uani 1 1 d . . . . .
C25 C 0.4399(5) 0.8445(9) 0.7408(3) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.4291 0.7841 0.7599 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4248(6) 0.9682(9) 0.7487(3) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.4056 0.9911 0.7734 0.058 Uiso 1 1 calc R . . . .
C27 C 0.4379(5) 1.0588(8) 0.7200(3) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.4259 1.1418 0.7253 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4684(4) 1.0269(7) 0.6841(3) 0.0334(17) Uani 1 1 d . . . . .
H28 H 0.4787 1.0880 0.6651 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6223(4) 0.8596(6) 0.6313(3) 0.0328(16) Uani 1 1 d . . . . .
C31 C 0.6641(5) 0.9064(8) 0.5997(3) 0.0387(19) Uani 1 1 d . . . . .
H31 H 0.6395 0.9286 0.5763 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7411(5) 0.9210(9) 0.6022(3) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.7683 0.9528 0.5807 0.056 Uiso 1 1 calc R . . . .
C33 C 0.7773(5) 0.8875(9) 0.6371(3) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.8293 0.8970 0.6391 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7376(5) 0.8407(9) 0.6685(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.7631 0.8172 0.6916 0.059 Uiso 1 1 calc R . . . .
C35 C 0.6598(5) 0.8274(8) 0.6668(3) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.6330 0.7977 0.6887 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4895(5) 0.9552(8) 0.5917(3) 0.0339(17) Uani 1 1 d . . . . .
C37 C 0.5188(5) 1.0720(8) 0.5888(3) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.5587 1.0939 0.6053 0.051 Uiso 1 1 calc R . . . .
C38 C 0.4912(6) 1.1603(9) 0.5621(4) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.5118 1.2401 0.5605 0.066 Uiso 1 1 calc R . . . .
C39 C 0.4317(6) 1.1242(10) 0.5378(3) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.4115 1.1819 0.5201 0.064 Uiso 1 1 calc R . . . .
C40 C 0.4015(5) 1.0051(9) 0.5392(3) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.3627 0.9818 0.5221 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4309(5) 0.9208(8) 0.5668(3) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.4108 0.8407 0.5686 0.049 Uiso 1 1 calc R . . . .
C47 C 0.2635(5) 0.6902(7) 0.6862(3) 0.0358(18) Uani 1 1 d . . . . .
C48 C 0.2209(5) 0.7861(7) 0.6693(3) 0.0377(19) Uani 1 1 d . . . . .
H48 H 0.2348 0.8202 0.6449 0.045 Uiso 1 1 calc R . . . .
C49 C 0.1576(5) 0.8303(8) 0.6892(3) 0.046(2) Uani 1 1 d . . . . .
H49 H 0.1299 0.8950 0.6779 0.056 Uiso 1 1 calc R . . . .
C50 C 0.1349(6) 0.7809(9) 0.7250(3) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.0916 0.8095 0.7376 0.061 Uiso 1 1 calc R . . . .
C51 C 0.1787(6) 0.6865(10) 0.7419(3) 0.052(2) Uani 1 1 d . . . . .
H51 H 0.1646 0.6529 0.7664 0.062 Uiso 1 1 calc R . . . .
C52 C 0.2417(5) 0.6426(8) 0.7234(3) 0.047(2) Uani 1 1 d . . . . .
H52 H 0.2705 0.5806 0.7355 0.056 Uiso 1 1 calc R . . . .
C78 C 0.4288(7) 0.4799(10) 0.6005(4) 0.0622(18) Uani 1 1 d . U . . .
C82 C 0.4580(7) 0.5584(9) 0.5708(4) 0.0582(18) Uani 1 1 d . U . . .
C83 C 0.3476(8) 0.4369(12) 0.5982(5) 0.080(3) Uani 1 1 d . U . . .
H83A H 0.3302 0.4150 0.6244 0.119 Uiso 1 1 calc GR . . . .
H83B H 0.3442 0.3654 0.5810 0.119 Uiso 1 1 calc GR . . . .
H83C H 0.3170 0.5032 0.5877 0.119 Uiso 1 1 calc GR . . . .
C84 C 0.4224(9) 0.5976(13) 0.5324(4) 0.078(3) Uani 1 1 d . U . . .
H84A H 0.3693 0.5801 0.5332 0.118 Uiso 1 1 calc GR . . . .
H84B H 0.4450 0.5523 0.5107 0.118 Uiso 1 1 calc GR . . . .
H84C H 0.4300 0.6856 0.5284 0.118 Uiso 1 1 calc GR . . . .
Co2 Co 0.85376(7) 0.79637(10) 0.35186(4) 0.0302(3) Uani 1 1 d . . . . .
S22 S 0.86418(12) 0.91753(19) 0.40705(7) 0.0415(5) Uani 1 1 d . . . . .
P9 P 0.87017(11) 0.63960(17) 0.39466(6) 0.0301(4) Uani 1 1 d . . . . .
N61 N 0.7056(4) 0.9165(6) 0.3697(3) 0.0425(18) Uani 1 1 d . . . . .
H61 H 0.7389 0.9698 0.3772 0.051 Uiso 1 1 d R . . . .
N62 N 0.7384(3) 0.7976(6) 0.3588(2) 0.0346(15) Uani 1 1 d . . . . .
H62A H 0.7156 0.7703 0.3340 0.042 Uiso 1 1 calc R . . . .
H62B H 0.7252 0.7369 0.3791 0.042 Uiso 1 1 calc R . . . .
C3 C 0.8182(5) 0.6942(8) 0.4380(3) 0.0368(18) Uani 1 1 d . . . . .
C4 C 0.7857(5) 0.6152(10) 0.4666(3) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.7893 0.5289 0.4641 0.062 Uiso 1 1 calc R . . . .
C5 C 0.7485(7) 0.6674(13) 0.4983(3) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.7276 0.6162 0.5177 0.077 Uiso 1 1 calc R . . . .
C6 C 0.7419(6) 0.7931(13) 0.5015(3) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.7148 0.8273 0.5225 0.078 Uiso 1 1 calc R . . . .
C7 C 0.7756(6) 0.8723(10) 0.4734(3) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.7706 0.9585 0.4759 0.063 Uiso 1 1 calc R . . . .
C8 C 0.8161(5) 0.8228(8) 0.4421(3) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.9642(5) 0.6110(8) 0.4148(3) 0.0366(19) Uani 1 1 d . . . . .
C11 C 1.0124(5) 0.5206(8) 0.3990(3) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.9955 0.4680 0.3789 0.052 Uiso 1 1 calc R . . . .
C12 C 1.0854(6) 0.5088(9) 0.4133(4) 0.057(3) Uani 1 1 d . . . . .
H12 H 1.1174 0.4500 0.4020 0.069 Uiso 1 1 calc R . . . .
C13 C 1.1108(5) 0.5819(9) 0.4436(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 1.1597 0.5724 0.4532 0.066 Uiso 1 1 calc R . . . .
C14 C 1.0634(6) 0.6705(10) 0.4599(4) 0.058(3) Uani 1 1 d . . . . .
H14 H 1.0796 0.7197 0.4811 0.070 Uiso 1 1 calc R . . . .
C15 C 0.9906(5) 0.6858(10) 0.4444(3) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.9598 0.7485 0.4546 0.055 Uiso 1 1 calc R . . . .
C16 C 0.8302(5) 0.4880(8) 0.3841(3) 0.0362(18) Uani 1 1 d . . . . .
C17 C 0.8451(5) 0.3827(8) 0.4077(3) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.8800 0.3882 0.4283 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8085(6) 0.2705(9) 0.4006(4) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.8202 0.2004 0.4158 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7544(6) 0.2628(8) 0.3709(4) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.7290 0.1881 0.3666 0.067 Uiso 1 1 calc R . . . .
C20 C 0.7379(5) 0.3677(8) 0.3472(3) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.7017 0.3621 0.3272 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7753(4) 0.4786(7) 0.3534(3) 0.0382(17) Uani 1 1 d . . . . .
H21 H 0.7647 0.5476 0.3375 0.046 Uiso 1 1 calc R . . . .
C55 C 0.6439(5) 0.9084(8) 0.3968(3) 0.047(2) Uani 1 1 d . . . . .
C56 C 0.5893(5) 0.8195(9) 0.3924(3) 0.049(2) Uani 1 1 d . . . . .
H56 H 0.5912 0.7636 0.3712 0.059 Uiso 1 1 calc R . . . .
C57 C 0.5309(6) 0.8136(10) 0.4200(5) 0.070(4) Uani 1 1 d . . . . .
H57 H 0.4947 0.7511 0.4177 0.084 Uiso 1 1 calc R . . . .
C58 C 0.5256(7) 0.8985(11) 0.4509(4) 0.069(3) Uani 1 1 d . . . . .
H58 H 0.4866 0.8927 0.4693 0.082 Uiso 1 1 calc R . . . .
C59 C 0.5777(6) 0.9901(10) 0.4540(4) 0.058(3) Uani 1 1 d . . . . .
H59 H 0.5734 1.0494 0.4742 0.070 Uiso 1 1 calc R . . . .
C60 C 0.6378(5) 0.9964(8) 0.4272(3) 0.049(2) Uani 1 1 d . . . . .
H60 H 0.6738 1.0592 0.4297 0.058 Uiso 1 1 calc R . . . .
C68 C 0.8478(6) 0.8891(8) 0.2967(3) 0.043(2) Uani 1 1 d . . . . .
C69 C 0.9103(5) 0.9358(8) 0.3192(3) 0.041(2) Uani 1 1 d . . . . .
C70 C 0.9585(5) 0.8327(8) 0.3286(3) 0.0357(18) Uani 1 1 d . . . . .
C71 C 0.9278(5) 0.7234(8) 0.3086(2) 0.0341(17) Uani 1 1 d . . . . .
C72 C 0.8592(5) 0.7561(8) 0.2905(2) 0.0342(18) Uani 1 1 d . . . . .
C73 C 0.7839(6) 0.9642(9) 0.2803(4) 0.054(3) Uani 1 1 d . . . . .
H73A H 0.7400 0.9123 0.2781 0.081 Uiso 1 1 calc GR . . . .
H73B H 0.7973 0.9956 0.2545 0.081 Uiso 1 1 calc GR . . . .
H73C H 0.7735 1.0329 0.2979 0.081 Uiso 1 1 calc GR . . . .
C74 C 0.9242(6) 1.0703(8) 0.3297(4) 0.054(3) Uani 1 1 d . . . . .
H74A H 0.8788 1.1175 0.3257 0.081 Uiso 1 1 calc GR . . . .
H74B H 0.9634 1.1031 0.3130 0.081 Uiso 1 1 calc GR . . . .
H74C H 0.9392 1.0763 0.3571 0.081 Uiso 1 1 calc GR . . . .
C75 C 0.9648(6) 0.6004(9) 0.3049(3) 0.049(2) Uani 1 1 d . . . . .
H75A H 1.0060 0.5953 0.3234 0.074 Uiso 1 1 calc GR . . . .
H75B H 0.9835 0.5903 0.2782 0.074 Uiso 1 1 calc GR . . . .
H75C H 0.9290 0.5355 0.3106 0.074 Uiso 1 1 calc GR . . . .
C76 C 0.8121(6) 0.6723(10) 0.2655(3) 0.052(2) Uani 1 1 d . . . . .
H76A H 0.8009 0.5973 0.2800 0.078 Uiso 1 1 calc GR . . . .
H76B H 0.8389 0.6515 0.2415 0.078 Uiso 1 1 calc GR . . . .
H76C H 0.7659 0.7140 0.2587 0.078 Uiso 1 1 calc GR . . . .
C77 C 1.0321(5) 0.8409(9) 0.3502(3) 0.046(2) Uani 1 1 d . . . . .
H77A H 1.0273 0.8972 0.3723 0.069 Uiso 1 1 calc GR . . . .
H77B H 1.0703 0.8711 0.3324 0.069 Uiso 1 1 calc GR . . . .
H77C H 1.0460 0.7595 0.3598 0.069 Uiso 1 1 calc GR . . . .
F4 F 0.1557(10) 0.711(2) 0.5561(8) 0.246(13) Uani 1 1 d . . . . .
F43 F 0.1933(9) 0.8574(10) 0.5267(4) 0.148(5) Uani 1 1 d . . . . .
F45 F 0.2716(4) 0.7620(7) 0.5691(2) 0.0725(18) Uani 1 1 d . . . . .
F46 F 0.2281(10) 0.6528(15) 0.5193(6) 0.217(11) Uani 1 1 d . . . . .
B44 B 0.2235(8) 0.7529(12) 0.5381(4) 0.061(4) Uani 1 1 d . . . . .
F63 F 0.5245(4) 0.6697(7) 0.2845(4) 0.111(4) Uani 1 1 d . . . . .
F65 F 0.6216(6) 0.5794(8) 0.3155(4) 0.119(4) Uani 1 1 d . . . . .
F66 F 0.6353(4) 0.7675(6) 0.2906(2) 0.073(2) Uani 1 1 d . . . . .
F67 F 0.6216(7) 0.6073(13) 0.2493(4) 0.148(5) Uani 1 1 d . . . . .
B64 B 0.5986(8) 0.6529(11) 0.2838(5) 0.062(4) 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 S42 2.268(3) . ?
Co1 P29 2.248(2) . ?
Co1 N54 2.037(6) . ?
Co1 C0AA 2.068(10) . ?
Co1 C1AA 2.049(11) . ?
Co1 C2AA 2.102(11) . ?
Co1 C78 2.129(10) . ?
Co1 C82 2.126(11) . ?
S42 C24 1.774(8) . ?
P29 C23 1.833(8) . ?
P29 C30 1.834(7) . ?
P29 C36 1.827(9) . ?
N53 N54 1.422(10) . ?
N53 C47 1.416(11) . ?
C0AA C1AA 1.429(19) . ?
C0AA C3AA 1.53(2) . ?
C0AA C78 1.329(19) . ?
C1 C2AA 1.450(19) . ?
C1AA C2 1.478(18) . ?
C1AA C2AA 1.475(19) . ?
C2AA C82 1.403(17) . ?
C23 C24 1.384(12) . ?
C23 C28 1.401(11) . ?
C24 C25 1.392(13) . ?
C25 C26 1.376(14) . ?
C26 C27 1.384(15) . ?
C27 C28 1.365(13) . ?
C30 C31 1.387(13) . ?
C30 C35 1.406(14) . ?
C31 C32 1.377(13) . ?
C32 C33 1.382(15) . ?
C33 C34 1.365(15) . ?
C34 C35 1.388(13) . ?
C36 C37 1.358(12) . ?
C36 C41 1.382(13) . ?
C37 C38 1.391(14) . ?
C38 C39 1.388(16) . ?
C39 C40 1.383(15) . ?
C40 C41 1.395(13) . ?
C47 C48 1.394(12) . ?
C47 C52 1.402(14) . ?
C48 C49 1.389(13) . ?
C49 C50 1.372(16) . ?
C50 C51 1.395(15) . ?
C51 C52 1.362(15) . ?
C78 C82 1.403(18) . ?
C78 C83 1.514(17) . ?
C82 C84 1.496(19) . ?
Co2 S22 2.268(3) . ?
Co2 P9 2.227(2) . ?
Co2 N62 2.060(6) . ?
Co2 C68 2.101(10) . ?
Co2 C69 2.105(9) . ?
Co2 C70 2.052(8) . ?
Co2 C71 2.106(8) . ?
Co2 C72 2.106(8) . ?
S22 C8 1.771(10) . ?
P9 C3 1.818(9) . ?
P9 C10 1.826(9) . ?
P9 C16 1.806(8) . ?
N61 N62 1.446(9) . ?
N61 C55 1.426(13) . ?
C3 C4 1.403(14) . ?
C3 C8 1.383(13) . ?
C4 C5 1.369(16) . ?
C5 C6 1.355(19) . ?
C6 C7 1.400(17) . ?
C7 C8 1.378(14) . ?
C10 C11 1.396(12) . ?
C10 C15 1.359(14) . ?
C11 C12 1.385(14) . ?
C12 C13 1.360(17) . ?
C13 C14 1.382(15) . ?
C14 C15 1.401(14) . ?
C16 C17 1.401(13) . ?
C16 C21 1.419(13) . ?
C17 C18 1.385(14) . ?
C18 C19 1.386(17) . ?
C19 C20 1.406(15) . ?
C20 C21 1.376(12) . ?
C55 C56 1.364(14) . ?
C55 C60 1.392(14) . ?
C56 C57 1.391(17) . ?
C57 C58 1.380(19) . ?
C58 C59 1.351(17) . ?
C59 C60 1.397(16) . ?
C68 C69 1.431(13) . ?
C68 C72 1.452(12) . ?
C68 C73 1.494(14) . ?
C69 C70 1.430(13) . ?
C69 C74 1.502(12) . ?
C70 C71 1.453(12) . ?
C70 C77 1.496(12) . ?
C71 C72 1.406(13) . ?
C71 C75 1.477(13) . ?
C72 C76 1.485(13) . ?
F4 B44 1.42(2) . ?
F43 B44 1.297(16) . ?
F45 B44 1.349(14) . ?
F46 B44 1.246(17) . ?
F63 B64 1.327(16) . ?
F65 B64 1.383(16) . ?
F66 B64 1.407(14) . ?
F67 B64 1.32(2) . ?

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
P29 Co1 S42 83.49(9) . . ?
N54 Co1 S42 89.0(2) . . ?
N54 Co1 P29 92.75(17) . . ?
N54 Co1 C0AA 114.8(4) . . ?
N54 Co1 C1AA 155.1(4) . . ?
N54 Co1 C2AA 138.4(4) . . ?
N54 Co1 C78 91.5(4) . . ?
N54 Co1 C82 101.9(4) . . ?
C0AA Co1 S42 90.6(4) . . ?
C0AA Co1 P29 151.8(4) . . ?
C0AA Co1 C2AA 67.1(5) . . ?
C0AA Co1 C78 36.9(5) . . ?
C0AA Co1 C82 64.4(5) . . ?
C1AA Co1 S42 94.0(4) . . ?
C1AA Co1 P29 112.1(4) . . ?
C1AA Co1 C0AA 40.6(5) . . ?
C1AA Co1 C2AA 41.6(5) . . ?
C1AA Co1 C78 65.6(5) . . ?
C1AA Co1 C82 66.8(5) . . ?
C2AA Co1 S42 132.2(4) . . ?
C2AA Co1 P29 96.9(3) . . ?
C2AA Co1 C78 65.3(4) . . ?
C2AA Co1 C82 38.8(5) . . ?
C78 Co1 S42 119.9(4) . . ?
C78 Co1 P29 156.3(4) . . ?
C82 Co1 S42 155.0(3) . . ?
C82 Co1 P29 117.9(3) . . ?
C82 Co1 C78 38.5(5) . . ?
C24 S42 Co1 100.6(3) . . ?
C23 P29 Co1 102.3(3) . . ?
C23 P29 C30 105.1(4) . . ?
C30 P29 Co1 119.2(2) . . ?
C36 P29 Co1 119.6(3) . . ?
C36 P29 C23 104.3(4) . . ?
C36 P29 C30 104.4(4) . . ?
C47 N53 N54 116.9(6) . . ?
N53 N54 Co1 112.6(5) . . ?
C1AA C0AA Co1 69.0(6) . . ?
C1AA C0AA C3AA 125.7(13) . . ?
C3AA C0AA Co1 125.8(10) . . ?
C78 C0AA Co1 74.1(7) . . ?
C78 C0AA C1AA 110.4(13) . . ?
C78 C0AA C3AA 123.9(13) . . ?
C0AA C1AA Co1 70.4(6) . . ?
C0AA C1AA C2 127.0(14) . . ?
C0AA C1AA C2AA 105.0(11) . . ?
C2 C1AA Co1 127.6(8) . . ?
C2AA C1AA Co1 71.1(6) . . ?
C2AA C1AA C2 127.6(14) . . ?
C1 C2AA Co1 132.0(8) . . ?
C1AA C2AA Co1 67.3(6) . . ?
C1AA C2AA C1 120.7(13) . . ?
C82 C2AA Co1 71.5(6) . . ?
C82 C2AA C1 132.6(14) . . ?
C82 C2AA C1AA 106.1(11) . . ?
C24 C23 P29 113.7(6) . . ?
C24 C23 C28 121.2(8) . . ?
C28 C23 P29 125.2(7) . . ?
C23 C24 S42 119.9(6) . . ?
C23 C24 C25 118.4(7) . . ?
C25 C24 S42 121.7(7) . . ?
C26 C25 C24 120.4(9) . . ?
C27 C26 C25 120.5(9) . . ?
C28 C27 C26 120.3(8) . . ?
C27 C28 C23 119.2(8) . . ?
C31 C30 P29 122.3(7) . . ?
C31 C30 C35 118.9(7) . . ?
C35 C30 P29 118.9(7) . . ?
C32 C31 C30 121.7(9) . . ?
C33 C32 C31 118.8(9) . . ?
C32 C33 C34 120.7(9) . . ?
C33 C34 C35 121.2(10) . . ?
C34 C35 C30 118.7(9) . . ?
C37 C36 P29 123.8(7) . . ?
C37 C36 C41 119.3(8) . . ?
C41 C36 P29 116.8(6) . . ?
C36 C37 C38 122.5(10) . . ?
C39 C38 C37 117.1(9) . . ?
C40 C39 C38 122.1(9) . . ?
C39 C40 C41 118.2(9) . . ?
C36 C41 C40 120.6(9) . . ?
N53 C47 C52 118.4(8) . . ?
C48 C47 N53 122.9(8) . . ?
C48 C47 C52 118.6(8) . . ?
C49 C48 C47 119.6(9) . . ?
C50 C49 C48 121.7(9) . . ?
C49 C50 C51 118.2(9) . . ?
C52 C51 C50 121.4(10) . . ?
C51 C52 C47 120.4(9) . . ?
C0AA C78 Co1 69.1(6) . . ?
C0AA C78 C82 109.7(12) . . ?
C0AA C78 C83 130.5(13) . . ?
C82 C78 Co1 70.6(6) . . ?
C82 C78 C83 119.8(12) . . ?
C83 C78 Co1 127.6(8) . . ?
C2AA C82 Co1 69.7(6) . . ?
C2AA C82 C84 121.7(12) . . ?
C78 C82 Co1 70.9(6) . . ?
C78 C82 C2AA 108.8(12) . . ?
C78 C82 C84 128.6(12) . . ?
C84 C82 Co1 133.6(8) . . ?
P9 Co2 S22 83.90(9) . . ?
N62 Co2 S22 89.1(2) . . ?
N62 Co2 P9 93.6(2) . . ?
N62 Co2 C68 92.7(3) . . ?
N62 Co2 C69 121.8(3) . . ?
N62 Co2 C71 134.4(3) . . ?
N62 Co2 C72 99.0(3) . . ?
C68 Co2 S22 116.9(3) . . ?
C68 Co2 P9 158.4(3) . . ?
C68 Co2 C69 39.8(4) . . ?
C68 Co2 C71 66.5(4) . . ?
C68 Co2 C72 40.4(3) . . ?
C69 Co2 S22 88.9(3) . . ?
C69 Co2 P9 143.8(3) . . ?
C69 Co2 C71 66.9(3) . . ?
C70 Co2 S22 97.4(2) . . ?
C70 Co2 P9 105.7(3) . . ?
C70 Co2 N62 160.2(3) . . ?
C70 Co2 C68 67.7(4) . . ?
C70 Co2 C69 40.2(4) . . ?
C70 Co2 C71 40.9(3) . . ?
C70 Co2 C72 68.0(3) . . ?
C71 Co2 S22 136.3(2) . . ?
C71 Co2 P9 94.8(2) . . ?
C72 Co2 S22 155.7(2) . . ?
C72 Co2 P9 118.1(2) . . ?
C72 Co2 C69 67.4(3) . . ?
C72 Co2 C71 39.0(3) . . ?
C8 S22 Co2 100.1(3) . . ?
C3 P9 Co2 102.0(3) . . ?
C3 P9 C10 102.7(4) . . ?
C10 P9 Co2 119.0(3) . . ?
C16 P9 Co2 119.9(3) . . ?
C16 P9 C3 104.2(4) . . ?
C16 P9 C10 106.3(4) . . ?
C55 N61 N62 114.7(7) . . ?
N61 N62 Co2 115.7(5) . . ?
C4 C3 P9 124.2(7) . . ?
C8 C3 P9 114.4(7) . . ?
C8 C3 C4 121.4(9) . . ?
C5 C4 C3 118.9(11) . . ?
C6 C5 C4 120.5(11) . . ?
C5 C6 C7 120.7(10) . . ?
C8 C7 C6 120.1(10) . . ?
C3 C8 S22 119.4(7) . . ?
C7 C8 S22 122.4(8) . . ?
C7 C8 C3 118.2(9) . . ?
C11 C10 P9 122.4(7) . . ?
C15 C10 P9 119.1(7) . . ?
C15 C10 C11 118.3(8) . . ?
C12 C11 C10 120.3(9) . . ?
C13 C12 C11 121.1(9) . . ?
C12 C13 C14 119.3(9) . . ?
C13 C14 C15 119.6(10) . . ?
C10 C15 C14 121.4(9) . . ?
C17 C16 P9 122.5(7) . . ?
C17 C16 C21 118.8(8) . . ?
C21 C16 P9 118.4(6) . . ?
C18 C17 C16 120.8(10) . . ?
C17 C18 C19 119.9(9) . . ?
C18 C19 C20 120.2(9) . . ?
C21 C20 C19 120.1(9) . . ?
C20 C21 C16 120.2(8) . . ?
C56 C55 N61 121.2(9) . . ?
C56 C55 C60 119.7(9) . . ?
C60 C55 N61 119.0(8) . . ?
C55 C56 C57 119.2(10) . . ?
C58 C57 C56 121.3(11) . . ?
C59 C58 C57 119.3(11) . . ?
C58 C59 C60 120.5(11) . . ?
C55 C60 C59 119.8(9) . . ?
C69 C68 Co2 70.2(5) . . ?
C69 C68 C72 108.1(8) . . ?
C69 C68 C73 126.4(8) . . ?
C72 C68 Co2 70.0(5) . . ?
C72 C68 C73 125.4(8) . . ?
C73 C68 Co2 128.0(7) . . ?
C68 C69 Co2 70.0(5) . . ?
C68 C69 C74 125.8(9) . . ?
C70 C69 Co2 67.9(5) . . ?
C70 C69 C68 108.0(7) . . ?
C70 C69 C74 126.2(8) . . ?
C74 C69 Co2 129.5(7) . . ?
C69 C70 Co2 71.9(5) . . ?
C69 C70 C71 107.2(8) . . ?
C69 C70 C77 125.7(8) . . ?
C71 C70 Co2 71.5(4) . . ?
C71 C70 C77 126.6(8) . . ?
C77 C70 Co2 128.1(6) . . ?
C70 C71 Co2 67.6(4) . . ?
C70 C71 C75 126.2(8) . . ?
C72 C71 Co2 70.5(5) . . ?
C72 C71 C70 108.9(7) . . ?
C72 C71 C75 124.7(8) . . ?
C75 C71 Co2 131.8(6) . . ?
C68 C72 Co2 69.6(5) . . ?
C68 C72 C76 126.5(9) . . ?
C71 C72 Co2 70.5(5) . . ?
C71 C72 C68 107.5(7) . . ?
C71 C72 C76 125.6(8) . . ?
C76 C72 Co2 130.5(6) . . ?
F43 B44 F4 92.7(15) . . ?
F43 B44 F45 115.2(11) . . ?
F45 B44 F4 103.3(15) . . ?
F46 B44 F4 90.0(17) . . ?
F46 B44 F43 128.3(14) . . ?
F46 B44 F45 114.3(11) . . ?
F63 B64 F65 110.8(12) . . ?
F63 B64 F66 109.7(11) . . ?
F65 B64 F66 103.5(11) . . ?
F67 B64 F63 111.9(14) . . ?
F67 B64 F65 111.8(13) . . ?
F67 B64 F66 108.8(12) . . ?

_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 1.428
_oxdiff_exptl_absorpt_empirical_full_min 0.698
