# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_220108B_auto
_database_code_depnum_ccdc_archive 'CCDC 2153290'
loop_
_audit_author_name
_audit_author_address
Huang
;Shandong university
China
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;

_vrf_PLAT088_220108B_auto        
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.93 Note  
RESPONSE: Because the compound was modelled as fully disordered molecule in the 
crystal, there are relatively few data per parameter. The ellipsoids and geometry
of the disordered moieties were restrained with SAME, SIMU and DELU to ensure 
stable refinement of the data set. 
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Co F4 N P3'
_chemical_formula_sum            'C22 H32 Co F4 N P3'
_chemical_formula_weight         538.32

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'
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'

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

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

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

_cell_length_a                   18.3827(5)
_cell_length_b                   8.7737(2)
_cell_length_c                   16.3807(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.742(3)
_cell_angle_gamma                90
_cell_volume                     2576.89(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5426
_cell_measurement_theta_min      5.5040
_cell_measurement_theta_max      76.2400

_exptl_crystal_colour            'clear light red'
_exptl_crystal_description       block
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.327
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.528
_exptl_absorpt_correction_T_min  0.74696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.275
_oxdiff_exptl_absorpt_empirical_full_max 1.707
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14681
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.538
_diffrn_reflns_theta_max         67.478
_diffrn_reflns_theta_full        67.478
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4564
_reflns_number_gt                3778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_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)+(0.0597P)²+5.1146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4564
_refine_ls_number_parameters     659
_refine_ls_number_restraints     938
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.76714(4) 0.44066(8) 0.64403(4) 0.0232(2) Uani 0.8806(15) 1 d D . P A 1
P1 P 0.67375(7) 0.58563(14) 0.58215(8) 0.0337(3) Uani 0.8806(15) 1 d D . P A 1
C1 C 0.6392(4) 0.5267(9) 0.4742(3) 0.0629(18) Uani 0.8806(15) 1 d D . P A 1
H1A H 0.596138 0.589551 0.448558 0.094 Uiso 0.8806(15) 1 calc R U P A 1
H1B H 0.624115 0.419382 0.472788 0.094 Uiso 0.8806(15) 1 calc R U P A 1
H1C H 0.678626 0.539276 0.443147 0.094 Uiso 0.8806(15) 1 calc R U P A 1
C2 C 0.6904(4) 0.7893(7) 0.5693(5) 0.0592(17) Uani 0.8806(15) 1 d D . P A 1
H2A H 0.643839 0.838333 0.540667 0.089 Uiso 0.8806(15) 1 calc R U P A 1
H2B H 0.728163 0.802194 0.536033 0.089 Uiso 0.8806(15) 1 calc R U P A 1
H2C H 0.707995 0.836143 0.624457 0.089 Uiso 0.8806(15) 1 calc R U P A 1
C3 C 0.5881(3) 0.5861(7) 0.6213(4) 0.0511(14) Uani 0.8806(15) 1 d D . P A 1
H3A H 0.552449 0.657856 0.588418 0.077 Uiso 0.8806(15) 1 calc R U P A 1
H3B H 0.599511 0.617302 0.680186 0.077 Uiso 0.8806(15) 1 calc R U P A 1
H3C H 0.566520 0.483569 0.616254 0.077 Uiso 0.8806(15) 1 calc R U P A 1
P2 P 0.78102(6) 0.52157(13) 0.78091(7) 0.0277(3) Uani 0.8806(15) 1 d D . P A 1
C4 C 0.7513(4) 0.7127(6) 0.8035(4) 0.0475(14) Uani 0.8806(15) 1 d D . P A 1
H4A H 0.760326 0.727211 0.864214 0.071 Uiso 0.8806(15) 1 calc R U P A 1
H4B H 0.697996 0.724913 0.778870 0.071 Uiso 0.8806(15) 1 calc R U P A 1
H4C H 0.779689 0.788624 0.779489 0.071 Uiso 0.8806(15) 1 calc R U P A 1
C5 C 0.7263(3) 0.4097(7) 0.8396(3) 0.0445(13) Uani 0.8806(15) 1 d D . P A 1
H5A H 0.731932 0.452538 0.895880 0.067 Uiso 0.8806(15) 1 calc R U P A 1
H5B H 0.743889 0.303983 0.843683 0.067 Uiso 0.8806(15) 1 calc R U P A 1
H5C H 0.673594 0.412537 0.810674 0.067 Uiso 0.8806(15) 1 calc R U P A 1
C6 C 0.8729(3) 0.5164(6) 0.8532(3) 0.0401(12) Uani 0.8806(15) 1 d D . P A 1
H6A H 0.867398 0.541107 0.909912 0.060 Uiso 0.8806(15) 1 calc R U P A 1
H6B H 0.905906 0.591055 0.835467 0.060 Uiso 0.8806(15) 1 calc R U P A 1
H6C H 0.894362 0.414205 0.852919 0.060 Uiso 0.8806(15) 1 calc R U P A 1
P3 P 0.84706(12) 0.2491(2) 0.66914(13) 0.0304(4) Uani 0.8806(15) 1 d D . P A 1
C7 C 0.8416(4) 0.1183(6) 0.7535(3) 0.0478(14) Uani 0.8806(15) 1 d D . P A 1
H7A H 0.876991 0.034498 0.754005 0.072 Uiso 0.8806(15) 1 calc R U P A 1
H7B H 0.790934 0.077203 0.744887 0.072 Uiso 0.8806(15) 1 calc R U P A 1
H7C H 0.854045 0.172509 0.807057 0.072 Uiso 0.8806(15) 1 calc R U P A 1
C8 C 0.8351(4) 0.1190(6) 0.5803(4) 0.0526(15) Uani 0.8806(15) 1 d D . P A 1
H8A H 0.868844 0.031910 0.595027 0.079 Uiso 0.8806(15) 1 calc R U P A 1
H8B H 0.846677 0.172410 0.532157 0.079 Uiso 0.8806(15) 1 calc R U P A 1
H8C H 0.783437 0.082790 0.565990 0.079 Uiso 0.8806(15) 1 calc R U P A 1
C9 C 0.9460(3) 0.2898(7) 0.6893(4) 0.0498(15) Uani 0.8806(15) 1 d D . P A 1
H9A H 0.974014 0.193893 0.696086 0.075 Uiso 0.8806(15) 1 calc R U P A 1
H9B H 0.960358 0.350381 0.740620 0.075 Uiso 0.8806(15) 1 calc R U P A 1
H9C H 0.957140 0.347093 0.642207 0.075 Uiso 0.8806(15) 1 calc R U P A 1
C10 C 0.8410(3) 0.5645(6) 0.5973(3) 0.0247(11) Uani 0.768(3) 1 d D . P A 1
C11 C 0.8544(3) 0.5327(6) 0.5183(3) 0.0281(12) Uani 0.768(3) 1 d D . P A 1
C12 C 0.9085(3) 0.6036(6) 0.4853(3) 0.0301(12) Uani 0.768(3) 1 d D . P A 1
C13 C 0.9515(3) 0.7122(6) 0.5330(3) 0.0364(14) Uani 0.768(3) 1 d D . P A 1
N1 N 0.9408(3) 0.7584(6) 0.6070(3) 0.0329(12) Uani 0.768(3) 1 d D . P A 1
C14 C 0.8868(3) 0.6819(6) 0.6347(3) 0.0288(12) Uani 0.768(3) 1 d D . P A 1
F1 F 0.8140(3) 0.4254(5) 0.4701(3) 0.0448(11) Uani 0.768(3) 1 d D . P A 1
F2 F 0.9203(2) 0.5665(5) 0.4108(2) 0.0547(10) Uani 0.768(3) 1 d D . P A 1
F3 F 1.0049(3) 0.7837(5) 0.5043(3) 0.0534(12) Uani 0.768(3) 1 d D . P A 1
F4 F 0.8792(4) 0.7366(8) 0.7077(3) 0.0439(16) Uani 0.768(3) 1 d D . P A 1
C15 C 0.6933(3) 0.2942(5) 0.6500(3) 0.0300(10) Uani 0.8806(15) 1 d D . P A 1
C16 C 0.6444(3) 0.2011(6) 0.6536(3) 0.0349(11) Uani 0.8806(15) 1 d D . P A 1
C17 C 0.5879(3) 0.0944(5) 0.6650(3) 0.0301(10) Uani 0.8806(15) 1 d D . P A 1
C18 C 0.5978(3) 0.0060(6) 0.7376(3) 0.0368(11) Uani 0.8806(15) 1 d D . P A 1
H18 H 0.642176 0.017443 0.779776 0.044 Uiso 0.8806(15) 1 calc R U P A 1
C19 C 0.5448(3) -0.0969(6) 0.7493(4) 0.0435(13) Uani 0.8806(15) 1 d D . P A 1
H19 H 0.552751 -0.156423 0.798919 0.052 Uiso 0.8806(15) 1 calc R U P A 1
C20 C 0.4796(3) -0.1141(6) 0.6887(4) 0.0449(13) Uani 0.8806(15) 1 d D . P A 1
H20 H 0.442957 -0.185588 0.696662 0.054 Uiso 0.8806(15) 1 calc R U P A 1
C21 C 0.4680(3) -0.0277(7) 0.6171(4) 0.0491(14) Uani 0.8806(15) 1 d D . P A 1
H21 H 0.423368 -0.039355 0.575511 0.059 Uiso 0.8806(15) 1 calc R U P A 1
C22 C 0.5219(3) 0.0773(6) 0.6055(3) 0.0409(12) Uani 0.8806(15) 1 d D . P A 1
H22 H 0.513253 0.137701 0.556138 0.049 Uiso 0.8806(15) 1 calc R U P A 1
Co1B Co 0.7667(3) 0.0638(7) 0.6429(4) 0.0440(16) Uani 0.1194(15) 1 d D U P B 2
P1B P 0.8467(8) 0.2543(16) 0.6645(11) 0.045(3) Uani 0.1194(15) 1 d D U P B 2
C1B C 0.8343(17) 0.378(3) 0.5742(16) 0.050(4) Uani 0.1194(15) 1 d D U P B 2
H1BA H 0.861034 0.474266 0.590148 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H1BB H 0.781076 0.399558 0.553515 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H1BC H 0.854055 0.328612 0.530111 0.075 Uiso 0.1194(15) 1 calc R U P B 2
C2B C 0.9464(9) 0.210(4) 0.683(3) 0.050(6) Uani 0.1194(15) 1 d D U P B 2
H2BA H 0.975386 0.297046 0.710063 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H2BB H 0.959943 0.187695 0.629896 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H2BC H 0.957185 0.120523 0.719994 0.075 Uiso 0.1194(15) 1 calc R U P B 2
C3B C 0.8432(17) 0.390(3) 0.7480(18) 0.049(5) Uani 0.1194(15) 1 d D U P B 2
H3BA H 0.871074 0.482145 0.740206 0.074 Uiso 0.1194(15) 1 calc R U P B 2
H3BB H 0.865471 0.343949 0.802286 0.074 Uiso 0.1194(15) 1 calc R U P B 2
H3BC H 0.791175 0.416990 0.746472 0.074 Uiso 0.1194(15) 1 calc R U P B 2
P2B P 0.7798(4) -0.0140(11) 0.7800(5) 0.044(2) Uani 0.1194(15) 1 d D U P B 2
C4B C 0.8708(10) -0.004(4) 0.8531(14) 0.049(5) Uani 0.1194(15) 1 d D U P B 2
H4BA H 0.864856 -0.028509 0.909729 0.073 Uiso 0.1194(15) 1 calc R U P B 2
H4BB H 0.891367 0.098403 0.852402 0.073 Uiso 0.1194(15) 1 calc R U P B 2
H4BC H 0.904764 -0.078283 0.836386 0.073 Uiso 0.1194(15) 1 calc R U P B 2
C5B C 0.7256(15) 0.098(3) 0.8391(14) 0.050(5) Uani 0.1194(15) 1 d D U P B 2
H5BA H 0.740664 0.071243 0.898542 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H5BB H 0.672474 0.075597 0.818671 0.075 Uiso 0.1194(15) 1 calc R U P B 2
H5BC H 0.734602 0.206490 0.831827 0.075 Uiso 0.1194(15) 1 calc R U P B 2
C6B C 0.7528(18) -0.208(2) 0.8033(18) 0.047(6) Uani 0.1194(15) 1 d D U P B 2
H6BA H 0.738035 -0.208848 0.857238 0.070 Uiso 0.1194(15) 1 calc R U P B 2
H6BB H 0.795112 -0.277308 0.805814 0.070 Uiso 0.1194(15) 1 calc R U P B 2
H6BC H 0.710755 -0.242096 0.759185 0.070 Uiso 0.1194(15) 1 calc R U P B 2
P3B P 0.6733(4) -0.0816(11) 0.5806(7) 0.053(2) Uani 0.1194(15) 1 d D U P B 2
C7B C 0.6880(16) -0.2843(17) 0.571(2) 0.055(6) Uani 0.1194(15) 1 d D U P B 2
H7BA H 0.642651 -0.339477 0.575413 0.083 Uiso 0.1194(15) 1 calc R U P B 2
H7BB H 0.729491 -0.317428 0.616146 0.083 Uiso 0.1194(15) 1 calc R U P B 2
H7BC H 0.699915 -0.305715 0.516863 0.083 Uiso 0.1194(15) 1 calc R U P B 2
C8B C 0.5930(12) -0.078(4) 0.629(2) 0.058(6) Uani 0.1194(15) 1 d D U P B 2
H8BA H 0.549395 -0.119035 0.589071 0.086 Uiso 0.1194(15) 1 calc R U P B 2
H8BB H 0.582958 0.027085 0.642872 0.086 Uiso 0.1194(15) 1 calc R U P B 2
H8BC H 0.603379 -0.140485 0.679380 0.086 Uiso 0.1194(15) 1 calc R U P B 2
C9B C 0.6300(17) -0.032(4) 0.4728(11) 0.062(6) Uani 0.1194(15) 1 d D U P B 2
H9BA H 0.634054 -0.118822 0.436221 0.093 Uiso 0.1194(15) 1 calc R U P B 2
H9BB H 0.655349 0.056343 0.455599 0.093 Uiso 0.1194(15) 1 calc R U P B 2
H9BC H 0.577251 -0.008058 0.468629 0.093 Uiso 0.1194(15) 1 calc R U P B 2
C10B C 0.8399(8) -0.0686(18) 0.5965(9) 0.051(3) Uani 0.1194(15) 1 d DG U P B 2
C11B C 0.8512(11) -0.032(2) 0.5177(10) 0.053(3) Uani 0.1194(15) 1 d DG U P B 2
C12B C 0.9025(13) -0.113(3) 0.4842(11) 0.054(3) Uani 0.1194(15) 1 d DG U P B 2
C13B C 0.9426(15) -0.232(3) 0.5295(13) 0.054(4) Uani 0.1194(15) 1 d DG U P B 2
N1B N 0.9314(16) -0.269(3) 0.6083(14) 0.053(4) Uani 0.1194(15) 1 d DG U P B 2
C14B C 0.8800(13) -0.187(2) 0.6418(11) 0.053(4) Uani 0.1194(15) 1 d DG U P B 2
F1B F 0.8093(12) 0.069(3) 0.4676(13) 0.062(4) Uani 0.1194(15) 1 d D U P B 2
F2B F 0.9140(13) -0.082(3) 0.4089(11) 0.065(4) Uani 0.1194(15) 1 d D U P B 2
F3B F 1.0054(14) -0.284(4) 0.513(2) 0.059(5) Uani 0.1194(15) 1 d D U P B 2
F4B F 0.8845(19) -0.223(4) 0.7198(12) 0.050(5) Uani 0.1194(15) 1 d D U P B 2
C15B C 0.6940(9) 0.213(2) 0.6475(16) 0.047(3) Uani 0.1194(15) 1 d D U P B 2
C16B C 0.6451(16) 0.307(4) 0.650(2) 0.049(4) Uani 0.1194(15) 1 d D U P B 2
C17B C 0.5884(13) 0.411(4) 0.6639(19) 0.051(4) Uani 0.1194(15) 1 d D U P B 2
C18B C 0.5997(14) 0.503(4) 0.7354(18) 0.052(4) Uani 0.1194(15) 1 d D U P B 2
H18B H 0.644879 0.494211 0.776558 0.062 Uiso 0.1194(15) 1 calc R U P B 2
C19B C 0.5464(15) 0.606(4) 0.7473(19) 0.053(4) Uani 0.1194(15) 1 d D U P B 2
H19B H 0.555696 0.670320 0.795138 0.063 Uiso 0.1194(15) 1 calc R U P B 2
C20B C 0.4793(14) 0.616(4) 0.689(2) 0.052(4) Uani 0.1194(15) 1 d D U P B 2
H20B H 0.441713 0.683898 0.698161 0.063 Uiso 0.1194(15) 1 calc R U P B 2
C21B C 0.4669(13) 0.527(4) 0.618(2) 0.053(4) Uani 0.1194(15) 1 d D U P B 2
H21B H 0.420927 0.534313 0.578421 0.064 Uiso 0.1194(15) 1 calc R U P B 2
C22B C 0.5217(14) 0.426(4) 0.6052(19) 0.052(4) Uani 0.1194(15) 1 d D U P B 2
H22B H 0.513208 0.365972 0.555607 0.063 Uiso 0.1194(15) 1 calc R U P B 2
C10C C 0.8268(14) 0.562(3) 0.5881(18) 0.043(4) Uani 0.112(3) 1 d D U P C 3
C11C C 0.8762(13) 0.678(3) 0.6205(15) 0.043(4) Uani 0.112(3) 1 d D U P C 3
C12C C 0.9290(10) 0.735(2) 0.5796(11) 0.043(4) Uani 0.112(3) 1 d D U P C 3
C13C C 0.9326(10) 0.672(2) 0.5036(12) 0.043(4) Uani 0.112(3) 1 d D U P C 3
N1C N 0.8862(12) 0.558(2) 0.4683(15) 0.045(4) Uani 0.112(3) 1 d D U P C 3
C14C C 0.8349(13) 0.506(3) 0.5112(18) 0.044(4) Uani 0.112(3) 1 d D U P C 3
F1C F 0.875(2) 0.742(5) 0.6943(18) 0.041(6) Uani 0.112(3) 1 d D U P C 3
F2C F 0.9741(11) 0.846(2) 0.6131(12) 0.047(4) Uani 0.112(3) 1 d D U P C 3
F3C F 0.9815(12) 0.718(3) 0.4598(14) 0.050(5) Uani 0.112(3) 1 d D U P C 3
F4C F 0.7938(16) 0.397(3) 0.470(2) 0.046(5) Uani 0.112(3) 1 d D U P C 3


_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 C15 1.888(5) . ?
Co1 C10 2.018(5) . ?
Co1 P1 2.1965(14) . ?
Co1 P3 2.210(2) . ?
Co1 P2 2.3118(13) . ?
P1 C1 1.817(6) . ?
P1 C3 1.825(5) . ?
P1 C2 1.832(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P2 C5 1.824(5) . ?
P2 C4 1.827(5) . ?
P2 C6 1.837(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P3 C9 1.811(6) . ?
P3 C7 1.816(5) . ?
P3 C8 1.825(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C14 1.385(6) . ?
C10 C11 1.397(6) . ?
C11 F1 1.343(6) . ?
C11 C12 1.381(6) . ?
C12 F2 1.326(6) . ?
C12 C13 1.369(6) . ?
C13 N1 1.332(6) . ?
C13 F3 1.336(6) . ?
N1 C14 1.357(6) . ?
C14 F4 1.324(6) . ?
C15 C16 1.226(7) . ?
C16 C17 1.439(7) . ?
C17 C22 1.387(7) . ?
C17 C18 1.398(7) . ?
C18 C19 1.374(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Co1B C15B 1.886(9) . ?
Co1B C10B 2.047(8) . ?
Co1B P3B 2.201(7) . ?
Co1B P1B 2.203(8) . ?
Co1B P2B 2.309(7) . ?
P1B C1B 1.810(11) . ?
P1B C3B 1.827(11) . ?
P1B C2B 1.832(11) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
P2B C5B 1.821(11) . ?
P2B C4B 1.831(11) . ?
P2B C6B 1.839(11) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
P3B C7B 1.811(11) . ?
P3B C8B 1.818(11) . ?
P3B C9B 1.822(11) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.3900 . ?
C10B C14B 1.3900 . ?
C11B F1B 1.331(10) . ?
C11B C12B 1.3900 . ?
C12B F2B 1.326(10) . ?
C12B C13B 1.3900 . ?
C13B F3B 1.326(10) . ?
C13B N1B 1.3900 . ?
N1B C14B 1.3900 . ?
C14B F4B 1.300(10) . ?
C15B C16B 1.227(10) . ?
C16B C17B 1.440(11) . ?
C17B C22B 1.388(12) . ?
C17B C18B 1.398(12) . ?
C18B C19B 1.377(12) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(13) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.372(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.395(12) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C10C C14C 1.388(9) . ?
C10C C11C 1.393(9) . ?
C11C F1C 1.339(11) . ?
C11C C12C 1.386(8) . ?
C12C F2C 1.324(11) . ?
C12C C13C 1.375(8) . ?
C13C F3C 1.331(10) . ?
C13C N1C 1.357(9) . ?
N1C C14C 1.371(9) . ?
C14C F4C 1.311(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
C15 Co1 C10 159.8(2) . . ?
C15 Co1 P1 85.44(16) . . ?
C10 Co1 P1 92.07(16) . . ?
C15 Co1 P3 85.92(16) . . ?
C10 Co1 P3 90.27(16) . . ?
P1 Co1 P3 161.08(7) . . ?
C15 Co1 P2 94.89(14) . . ?
C10 Co1 P2 105.26(15) . . ?
P1 Co1 P2 100.23(5) . . ?
P3 Co1 P2 97.25(6) . . ?
C1 P1 C3 101.5(3) . . ?
C1 P1 C2 101.4(3) . . ?
C3 P1 C2 102.5(3) . . ?
C1 P1 Co1 110.7(2) . . ?
C3 P1 Co1 119.1(2) . . ?
C2 P1 Co1 119.0(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 P2 C4 99.4(3) . . ?
C5 P2 C6 100.5(3) . . ?
C4 P2 C6 99.5(3) . . ?
C5 P2 Co1 112.96(18) . . ?
C4 P2 Co1 120.3(2) . . ?
C6 P2 Co1 120.46(17) . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 P3 C7 102.0(3) . . ?
C9 P3 C8 102.0(3) . . ?
C7 P3 C8 101.2(3) . . ?
C9 P3 Co1 118.9(2) . . ?
C7 P3 Co1 118.5(2) . . ?
C8 P3 Co1 111.7(2) . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 110.2(4) . . ?
C14 C10 Co1 128.8(3) . . ?
C11 C10 Co1 120.9(3) . . ?
F1 C11 C12 116.0(4) . . ?
F1 C11 C10 119.8(4) . . ?
C12 C11 C10 124.2(4) . . ?
F2 C12 C13 120.4(4) . . ?
F2 C12 C11 121.9(4) . . ?
C13 C12 C11 117.7(4) . . ?
N1 C13 F3 116.4(5) . . ?
N1 C13 C12 123.3(4) . . ?
F3 C13 C12 120.2(5) . . ?
C13 N1 C14 114.8(4) . . ?
F4 C14 N1 110.7(5) . . ?
F4 C14 C10 119.6(4) . . ?
N1 C14 C10 129.7(4) . . ?
C16 C15 Co1 178.8(5) . . ?
C15 C16 C17 175.4(5) . . ?
C22 C17 C18 117.9(4) . . ?
C22 C17 C16 121.6(4) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.8(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C15B Co1B C10B 160.0(9) . . ?
C15B Co1B P3B 86.2(7) . . ?
C10B Co1B P3B 90.5(6) . . ?
C15B Co1B P1B 85.4(7) . . ?
C10B Co1B P1B 91.1(6) . . ?
P3B Co1B P1B 159.9(6) . . ?
C15B Co1B P2B 95.2(8) . . ?
C10B Co1B P2B 104.9(5) . . ?
P3B Co1B P2B 100.5(4) . . ?
P1B Co1B P2B 98.4(5) . . ?
C1B P1B C3B 101.6(10) . . ?
C1B P1B C2B 102.0(11) . . ?
C3B P1B C2B 102.3(10) . . ?
C1B P1B Co1B 111.5(9) . . ?
C3B P1B Co1B 118.8(10) . . ?
C2B P1B Co1B 118.2(10) . . ?
P1B C1B H1BA 109.5 . . ?
P1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
P1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
P1B C2B H2BA 109.5 . . ?
P1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
P1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
P1B C3B H3BA 109.5 . . ?
P1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
P1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C5B P2B C4B 98.9(10) . . ?
C5B P2B C6B 100.6(10) . . ?
C4B P2B C6B 99.0(9) . . ?
C5B P2B Co1B 113.9(9) . . ?
C4B P2B Co1B 120.5(9) . . ?
C6B P2B Co1B 120.1(9) . . ?
P2B C4B H4BA 109.5 . . ?
P2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
P2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
P2B C5B H5BA 109.5 . . ?
P2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
P2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
P2B C6B H6BA 109.5 . . ?
P2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
P2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C7B P3B C8B 101.8(10) . . ?
C7B P3B C9B 101.1(10) . . ?
C8B P3B C9B 101.0(10) . . ?
C7B P3B Co1B 119.5(9) . . ?
C8B P3B Co1B 114.5(9) . . ?
C9B P3B Co1B 116.2(9) . . ?
P3B C7B H7BA 109.5 . . ?
P3B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
P3B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
P3B C8B H8BA 109.5 . . ?
P3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
P3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
P3B C9B H9BA 109.5 . . ?
P3B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
P3B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C10B C14B 120.0 . . ?
C11B C10B Co1B 117.2(6) . . ?
C14B C10B Co1B 122.8(6) . . ?
F1B C11B C10B 122.9(10) . . ?
F1B C11B C12B 116.7(10) . . ?
C10B C11B C12B 120.0 . . ?
F2B C12B C11B 121.5(9) . . ?
F2B C12B C13B 118.5(9) . . ?
C11B C12B C13B 120.0 . . ?
F3B C13B N1B 115.2(11) . . ?
F3B C13B C12B 122.2(11) . . ?
N1B C13B C12B 120.0 . . ?
C13B N1B C14B 120.0 . . ?
F4B C14B N1B 111.2(11) . . ?
F4B C14B C10B 128.0(11) . . ?
N1B C14B C10B 120.0 . . ?
C16B C15B Co1B 178(3) . . ?
C15B C16B C17B 173(4) . . ?
C22B C17B C18B 118.3(11) . . ?
C22B C17B C16B 120.7(14) . . ?
C18B C17B C16B 121.0(14) . . ?
C19B C18B C17B 121.1(13) . . ?
C19B C18B H18B 119.4 . . ?
C17B C18B H18B 119.4 . . ?
C18B C19B C20B 119.8(14) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C21B C20B C19B 120.2(13) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 120.1(14) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B C21B 120.5(13) . . ?
C17B C22B H22B 119.7 . . ?
C21B C22B H22B 119.7 . . ?
C14C C10C C11C 114.3(10) . . ?
F1C C11C C12C 116.4(13) . . ?
F1C C11C C10C 120.6(14) . . ?
C12C C11C C10C 123.0(10) . . ?
F2C C12C C13C 121.3(8) . . ?
F2C C12C C11C 120.4(8) . . ?
C13C C12C C11C 118.3(10) . . ?
F3C C13C N1C 115.5(12) . . ?
F3C C13C C12C 122.7(12) . . ?
N1C C13C C12C 121.9(10) . . ?
C13C N1C C14C 117.6(11) . . ?
F4C C14C N1C 111.4(13) . . ?
F4C C14C C10C 123.7(13) . . ?
N1C C14C C10C 124.9(10) . . ?

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
C14 C10 C11 F1 -177.9(5) . . . . ?
Co1 C10 C11 F1 4.7(7) . . . . ?
C14 C10 C11 C12 3.2(8) . . . . ?
Co1 C10 C11 C12 -174.2(5) . . . . ?
F1 C11 C12 F2 -0.8(8) . . . . ?
C10 C11 C12 F2 178.2(5) . . . . ?
F1 C11 C12 C13 -179.1(5) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
F2 C12 C13 N1 177.6(5) . . . . ?
C11 C12 C13 N1 -4.0(9) . . . . ?
F2 C12 C13 F3 1.2(9) . . . . ?
C11 C12 C13 F3 179.6(5) . . . . ?
F3 C13 N1 C14 -179.2(5) . . . . ?
C12 C13 N1 C14 4.3(8) . . . . ?
C13 N1 C14 F4 -179.0(5) . . . . ?
C13 N1 C14 C10 -0.6(9) . . . . ?
C11 C10 C14 F4 175.3(5) . . . . ?
Co1 C10 C14 F4 -7.5(8) . . . . ?
C11 C10 C14 N1 -2.9(8) . . . . ?
Co1 C10 C14 N1 174.2(5) . . . . ?
C22 C17 C18 C19 1.3(7) . . . . ?
C16 C17 C18 C19 -179.6(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C18 C17 C22 C21 -1.5(8) . . . . ?
C16 C17 C22 C21 179.4(5) . . . . ?
C20 C21 C22 C17 0.9(9) . . . . ?
C14B C10B C11B F1B 173(3) . . . . ?
Co1B C10B C11B F1B -10(3) . . . . ?
C14B C10B C11B C12B 0.0 . . . . ?
Co1B C10B C11B C12B 177.3(15) . . . . ?
F1B C11B C12B F2B 6(3) . . . . ?
C10B C11B C12B F2B 179(3) . . . . ?
F1B C11B C12B C13B -173(3) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
F2B C12B C13B F3B 20(4) . . . . ?
C11B C12B C13B F3B -161(3) . . . . ?
F2B C12B C13B N1B -179(3) . . . . ?
C11B C12B C13B N1B 0.0 . . . . ?
F3B C13B N1B C14B 162(3) . . . . ?
C12B C13B N1B C14B 0.0 . . . . ?
C13B N1B C14B F4B -171(3) . . . . ?
C13B N1B C14B C10B 0.0 . . . . ?
C11B C10B C14B F4B 169(4) . . . . ?
Co1B C10B C14B F4B -8(4) . . . . ?
C11B C10B C14B N1B 0.0 . . . . ?
Co1B C10B C14B N1B -177.1(16) . . . . ?
C22B C17B C18B C19B -1(7) . . . . ?
C16B C17B C18B C19B 178(4) . . . . ?
C17B C18B C19B C20B 2(7) . . . . ?
C18B C19B C20B C21B -2(7) . . . . ?
C19B C20B C21B C22B 1(7) . . . . ?
C18B C17B C22B C21B -1(7) . . . . ?
C16B C17B C22B C21B -180(4) . . . . ?
C20B C21B C22B C17B 1(7) . . . . ?
C14C C10C C11C F1C -180.0(9) . . . . ?
C14C C10C C11C C12C 0.0(6) . . . . ?
F1C C11C C12C F2C -0.5(9) . . . . ?
C10C C11C C12C F2C 179.6(7) . . . . ?
F1C C11C C12C C13C 179.9(9) . . . . ?
C10C C11C C12C C13C -0.1(6) . . . . ?
F2C C12C C13C F3C 0.5(16) . . . . ?
C11C C12C C13C F3C -179.9(10) . . . . ?
F2C C12C C13C N1C -179.5(11) . . . . ?
C11C C12C C13C N1C 0.2(14) . . . . ?
F3C C13C N1C C14C 179.9(12) . . . . ?
C12C C13C N1C C14C -0.2(19) . . . . ?
C13C N1C C14C F4C 179.9(12) . . . . ?
C13C N1C C14C C10C 0(2) . . . . ?
C11C C10C C14C F4C -179.8(11) . . . . ?
C11C C10C C14C N1C 0.0(15) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_201216f
_database_code_depnum_ccdc_archive 'CCDC 2052518'
loop_
_audit_author_name
_audit_author_address
huang
;Shandong university
China
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H27 Cl Co F4 N P3'
_chemical_formula_sum            'C14 H27 Cl Co F4 N P3'
_chemical_formula_weight         472.65
_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'
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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   9.2381(2)
_cell_length_b                   15.2301(4)
_cell_length_c                   15.7220(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.586(3)
_cell_angle_gamma                90
_cell_volume                     2119.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.1320
_cell_measurement_theta_min      5.7190
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    9.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6948
_diffrn_reflns_point_group_measured_fraction_full 0.642
_diffrn_reflns_point_group_measured_fraction_max 0.642
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         5.780
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_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     95.00 176.00   1.00    0.40    --  106.49 125.00  30.00   81
  2  ω    104.00 161.00   1.00    0.40    --  106.49 120.00-177.00   57
  3  ω     80.00 105.00   1.00    0.40    --  106.49 -77.00-180.00   25
  4  ω     35.00  62.00   1.00    0.40    --  106.49 -77.00-180.00   27
  5  ω     38.00  66.00   1.00    0.40    --  106.49 -57.00 -90.00   28
  6  ω     34.00  65.00   1.00    0.40    --  106.49 -57.00  60.00   31
  7  ω     34.00  66.00   1.00    0.40    --  106.49 -57.00 120.00   32
  8  ω     36.00 104.00   1.00    0.40    --  106.49 -99.00 120.00   68
  9  ω     75.00 108.00   1.00    0.40    --  106.49-120.00  98.00   33
 10  ω     38.00  63.00   1.00    0.13    --   48.45-120.00  98.00   25
 11  ω     61.00  88.00   1.00    0.40    --  106.49-155.00 -58.00   27
 12  ω    106.00 132.00   1.00    0.40    --  106.49-155.00 -58.00   26
 13  ω     58.00  84.00   1.00    0.13    --   48.45-155.00 -58.00   26
 14  ω    -42.00 -14.00   1.00    0.40    --  -86.25  38.00 150.00   28
 15  ω    -39.00  -9.00   1.00    0.13    --  -48.45 120.00-177.00   30
 16  ω    -81.00 -23.00   1.00    0.40    --  -86.25 120.00-177.00   58
 17  ω    -43.00 -13.00   1.00    0.40    --  -86.25  38.00   0.00   30
 18  ω    -43.00 -17.00   1.00    0.40    --  -86.25  38.00  30.00   26
 19  ω   -157.00 -73.00   1.00    0.40    --  -86.25 -19.00 -90.00   84
 20  ω   -142.00-117.00   1.00    0.40    --  -86.25-120.00  98.00   25
 21  ω   -119.00 -53.00   1.00    0.13    --  -48.45-155.00 -58.00   66
 22  ω   -127.00 -59.00   1.00    0.40    --  -86.25-155.00 -58.00   68
 23  ω   -120.00 -28.00   1.00    0.13    --  -48.45 -77.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.299
_reflns_Friedel_fraction_full    0.297
_reflns_Friedel_fraction_max     0.297
_reflns_number_gt                2353
_reflns_number_total             2431
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       0.00049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.013
_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)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Co1-C5 \\sim Co1-C5A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.04
 F4-C4 \\sim F4A-C4A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.04
 F1-C1 \\sim F1A-C1A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 F3-C2 \\sim F3A-C2A
 with sigma of 0.04
 C5-C1 \\sim C5A-C1A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.04
 F3-C3 \\sim F3A-C3A
 with sigma of 0.02
 C2-F2 \\sim C2A-F2A
 with sigma of 0.02
 N1-F2 \\sim N1A-F2A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 F3-C4 \\sim F3A-C4A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 F2-C3 \\sim F2A-C3A
 with sigma of 0.04
 Co1-C4 \\sim Co1-C4A
 with sigma of 0.04
 Co1-C1 \\sim Co1-C1A
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.04
 F4-C3 \\sim F4A-C3A
 with sigma of 0.04
 F1-N1 \\sim F1A-N1A
 with sigma of 0.04
 F1-C5 \\sim F1A-C5A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 N1, F4, C4, C5, C3, C1, F3, C2, F1, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N1A)=Sof(F4A)=Sof(C4A)=Sof(C5A)=Sof(C3A)=Sof(C1A)=Sof(F3A)=Sof(C2A)=
 Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(F4)=Sof(F1)=Sof(N1)=Sof(C5)=Sof(F3)=Sof(C2)=Sof(F2)=Sof(C4)=Sof(C3)=
 Sof(C1)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C),
  C10(H10A,H10B,H10C)
;
_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 -0.44001(6) -0.31847(4) -0.36707(4) 0.01995(19) Uani 1 1 d D . . . .
P3 P -0.25458(12) -0.42027(7) -0.35572(7) 0.0260(3) Uani 1 1 d . . . . .
P2 P -0.38037(13) -0.23813(7) -0.46969(8) 0.0272(3) Uani 1 1 d . . . . .
Cl1 Cl -0.33304(14) -0.21141(8) -0.26485(8) 0.0399(3) Uani 1 1 d . . . . .
P1 P -0.53410(14) -0.37782(8) -0.26575(7) 0.0313(3) Uani 1 1 d . . . . .
F4 F -0.5420(9) -0.4813(6) -0.5070(6) 0.036(2) Uani 0.759(9) 1 d D . P A 1
F1 F -0.7593(12) -0.2254(6) -0.4285(7) 0.042(2) Uani 0.759(9) 1 d D . P A 1
N1 N -0.8982(7) -0.3173(5) -0.5284(4) 0.0300(14) Uani 0.759(9) 1 d D . P A 1
C5 C -0.6313(11) -0.3485(9) -0.4580(8) 0.023(2) Uani 0.759(9) 1 d D . P A 1
C12 C -0.1872(6) -0.1977(3) -0.4449(4) 0.0397(12) Uani 1 1 d . . . . .
H12A H -0.156670 -0.172640 -0.384983 0.060 Uiso 1 1 calc R U . . .
H12B H -0.181419 -0.152427 -0.488046 0.060 Uiso 1 1 calc R U . . .
H12C H -0.119630 -0.246376 -0.448226 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0826(6) -0.3875(4) -0.2704(4) 0.0460(13) Uani 1 1 d . . . . .
H9A H -0.052346 -0.328592 -0.283731 0.069 Uiso 1 1 calc R U . . .
H9B H -0.001461 -0.429249 -0.269530 0.069 Uiso 1 1 calc R U . . .
H9C H -0.101959 -0.387127 -0.212270 0.069 Uiso 1 1 calc R U . . .
F3 F -0.8071(5) -0.5188(3) -0.6206(2) 0.0414(12) Uani 0.759(9) 1 d D . P A 1
C2 C -0.9107(7) -0.3891(6) -0.5766(4) 0.0284(13) Uani 0.759(9) 1 d D . P A 1
C6 C -0.6718(7) -0.3070(4) -0.2369(4) 0.0504(15) Uani 1 1 d . . . . .
H6A H -0.625655 -0.249917 -0.217035 0.076 Uiso 1 1 calc R U . . .
H6B H -0.704790 -0.334246 -0.189055 0.076 Uiso 1 1 calc R U . . .
H6C H -0.759140 -0.298900 -0.289012 0.076 Uiso 1 1 calc R U . . .
C8 C -0.4021(8) -0.3981(4) -0.1570(3) 0.0491(15) Uani 1 1 d . . . . .
H8A H -0.336478 -0.447644 -0.160836 0.074 Uiso 1 1 calc R U . . .
H8B H -0.458354 -0.412010 -0.114503 0.074 Uiso 1 1 calc R U . . .
H8C H -0.340291 -0.345626 -0.137189 0.074 Uiso 1 1 calc R U . . .
C13 C -0.4198(7) -0.2802(4) -0.5823(3) 0.0431(13) Uani 1 1 d . . . . .
H13A H -0.371737 -0.337731 -0.581201 0.065 Uiso 1 1 calc R U . . .
H13B H -0.379665 -0.239426 -0.618204 0.065 Uiso 1 1 calc R U . . .
H13C H -0.529179 -0.286120 -0.608269 0.065 Uiso 1 1 calc R U . . .
F2 F -1.0455(5) -0.4098(4) -0.6315(3) 0.0451(12) Uani 0.759(9) 1 d D . P A 1
C11 C -0.1779(7) -0.4403(4) -0.4496(4) 0.0415(12) Uani 1 1 d . . . . .
H11A H -0.254938 -0.468742 -0.497750 0.062 Uiso 1 1 calc R U . . .
H11B H -0.089173 -0.478469 -0.430473 0.062 Uiso 1 1 calc R U . . .
H11C H -0.148734 -0.384264 -0.470597 0.062 Uiso 1 1 calc R U . . .
C4 C -0.6550(12) -0.4243(7) -0.5111(8) 0.024(2) Uani 0.759(9) 1 d D . P A 1
C3 C -0.7934(10) -0.4454(6) -0.5715(5) 0.0267(15) Uani 0.759(9) 1 d D . P A 1
C1 C -0.7652(10) -0.3020(8) -0.4742(8) 0.027(2) Uani 0.759(9) 1 d D . P A 1
C14 C -0.4849(7) -0.1355(3) -0.4852(5) 0.0494(14) Uani 1 1 d . . . . .
H14A H -0.593509 -0.147998 -0.502753 0.074 Uiso 1 1 calc R U . . .
H14B H -0.460041 -0.100957 -0.531703 0.074 Uiso 1 1 calc R U . . .
H14C H -0.457638 -0.102264 -0.429527 0.074 Uiso 1 1 calc R U . . .
C7 C -0.6366(8) -0.4805(4) -0.2912(4) 0.0493(15) Uani 1 1 d . . . . .
H7A H -0.726692 -0.471961 -0.341583 0.074 Uiso 1 1 calc R U . . .
H7B H -0.667027 -0.499983 -0.239406 0.074 Uiso 1 1 calc R U . . .
H7C H -0.571600 -0.525083 -0.306358 0.074 Uiso 1 1 calc R U . . .
C10 C -0.2739(7) -0.5349(3) -0.3251(4) 0.0418(12) Uani 1 1 d . . . . .
H10A H -0.294777 -0.536953 -0.267464 0.063 Uiso 1 1 calc R U . . .
H10B H -0.179902 -0.566511 -0.321383 0.063 Uiso 1 1 calc R U . . .
H10C H -0.357312 -0.562408 -0.370218 0.063 Uiso 1 1 calc R U . . .
N1A N -0.760(2) -0.4634(13) -0.5676(14) 0.025(6) Uiso 0.241(9) 1 d D . P A 2
F4A F -0.764(4) -0.2340(19) -0.4413(19) 0.035(7) Uiso 0.241(9) 1 d D . P A 2
C4A C -0.754(3) -0.310(2) -0.484(2) 0.026(9) Uiso 0.241(9) 1 d D . P A 2
C5A C -0.622(3) -0.3618(19) -0.457(2) 0.012(8) Uiso 0.241(9) 1 d D . P A 2
C3A C -0.890(2) -0.3379(14) -0.5451(14) 0.017(6) Uiso 0.241(9) 1 d D . P A 2
C1A C -0.640(3) -0.436(2) -0.509(3) 0.027(9) Uiso 0.241(9) 1 d D . P A 2
F3A F -1.0119(14) -0.2867(8) -0.5620(7) 0.038(4) Uiso 0.241(9) 1 d D . P A 2
C2A C -0.882(2) -0.4159(12) -0.5864(13) 0.027(5) Uiso 0.241(9) 1 d D . P A 2
F1A F -0.519(3) -0.490(2) -0.497(2) 0.032(7) Uiso 0.241(9) 1 d D . P A 2
F2A F -1.0098(19) -0.4439(11) -0.6438(10) 0.048(5) Uiso 0.241(9) 1 d 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
Co1 P3 2.2794(13) . y
Co1 P2 2.2161(12) . y
Co1 Cl1 2.3046(12) . y
Co1 P1 2.2137(13) . y
Co1 C5 1.983(6) . y
Co1 C5A 1.979(14) . y
P3 C9 1.832(5) . ?
P3 C11 1.835(5) . ?
P3 C10 1.832(5) . ?
P2 C12 1.821(5) . ?
P2 C13 1.820(5) . ?
P2 C14 1.817(5) . ?
P1 C6 1.821(6) . ?
P1 C8 1.821(6) . ?
P1 C7 1.813(6) . ?
F4 C4 1.344(13) . ?
F1 C1 1.363(12) . ?
N1 C2 1.317(10) . ?
N1 C1 1.301(10) . ?
C5 C4 1.405(14) . ?
C5 C1 1.385(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F3 C3 1.344(9) . ?
C2 F2 1.335(7) . ?
C2 C3 1.365(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C3 1.396(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1A C1A 1.29(2) . ?
N1A C2A 1.303(18) . ?
F4A C4A 1.35(2) . ?
C4A C5A 1.41(2) . ?
C4A C3A 1.41(2) . ?
C5A C1A 1.37(2) . ?
C3A F3A 1.336(18) . ?
C3A C2A 1.36(2) . ?
C1A F1A 1.35(2) . ?
C2A F2A 1.333(17) . ?

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
P3 Co1 Cl1 105.28(5) . . y
P2 Co1 P3 95.46(5) . . y
P2 Co1 Cl1 88.33(5) . . y
P1 Co1 P3 96.12(5) . . y
P1 Co1 P2 168.41(5) . . y
P1 Co1 Cl1 88.02(5) . . y
C5 Co1 P3 113.2(4) . . y
C5 Co1 P2 87.6(4) . . y
C5 Co1 Cl1 141.5(4) . . y
C5 Co1 P1 88.4(4) . . y
C5A Co1 P3 107.1(7) . . y
C5A Co1 P2 89.9(13) . . y
C5A Co1 Cl1 147.6(8) . . y
C5A Co1 P1 87.3(13) . . y
C9 P3 Co1 110.3(2) . . ?
C9 P3 C11 100.4(3) . . ?
C9 P3 C10 101.3(3) . . ?
C11 P3 Co1 120.25(19) . . ?
C10 P3 Co1 122.8(2) . . ?
C10 P3 C11 98.1(3) . . ?
C12 P2 Co1 117.55(19) . . ?
C13 P2 Co1 119.46(19) . . ?
C13 P2 C12 103.8(3) . . ?
C14 P2 Co1 109.9(2) . . ?
C14 P2 C12 100.9(3) . . ?
C14 P2 C13 102.8(3) . . ?
C6 P1 Co1 112.5(2) . . ?
C8 P1 Co1 116.7(2) . . ?
C8 P1 C6 101.2(3) . . ?
C7 P1 Co1 118.76(17) . . ?
C7 P1 C6 102.0(3) . . ?
C7 P1 C8 103.2(3) . . ?
C1 N1 C2 115.9(7) . . ?
C4 C5 Co1 125.0(9) . . ?
C1 C5 Co1 125.5(8) . . ?
C1 C5 C4 109.4(6) . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C2 F2 118.7(6) . . ?
N1 C2 C3 123.3(6) . . ?
F2 C2 C3 117.9(7) . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F4 C4 C5 121.0(8) . . ?
F4 C4 C3 115.6(8) . . ?
C3 C4 C5 123.4(10) . . ?
F3 C3 C2 123.1(7) . . ?
F3 C3 C4 120.0(9) . . ?
C2 C3 C4 117.0(8) . . ?
F1 C1 C5 116.2(8) . . ?
N1 C1 F1 112.8(9) . . ?
N1 C1 C5 131.0(9) . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C10 H10A 109.5 . . ?
P3 C10 H10B 109.5 . . ?
P3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1A N1A C2A 119.6(19) . . ?
F4A C4A C5A 121(2) . . ?
F4A C4A C3A 114.8(19) . . ?
C3A C4A C5A 123.9(18) . . ?
C4A C5A Co1 120.6(15) . . ?
C1A C5A Co1 129.4(16) . . ?
C1A C5A C4A 109.7(14) . . ?
F3A C3A C4A 119.8(17) . . ?
F3A C3A C2A 124.5(16) . . ?
C2A C3A C4A 115.6(16) . . ?
N1A C1A C5A 128(2) . . ?
N1A C1A F1A 115(2) . . ?
F1A C1A C5A 117(2) . . ?
N1A C2A C3A 122.2(14) . . ?
N1A C2A F2A 121.1(15) . . ?
F2A C2A C3A 116.5(16) . . ?

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 C5 C4 F4 -4.0(19) . . . . ?
Co1 C5 C4 C3 176.9(10) . . . . ?
Co1 C5 C1 F1 5.8(18) . . . . ?
Co1 C5 C1 N1 -176.4(11) . . . . ?
Co1 C5A C1A N1A -180(4) . . . . ?
Co1 C5A C1A F1A 1(6) . . . . ?
F4 C4 C3 F3 0.2(15) . . . . ?
F4 C4 C3 C2 179.5(9) . . . . ?
N1 C2 C3 F3 179.7(7) . . . . ?
N1 C2 C3 C4 0.5(12) . . . . ?
C5 C4 C3 F3 179.4(11) . . . . ?
C5 C4 C3 C2 -1.4(17) . . . . ?
C2 N1 C1 F1 178.1(9) . . . . ?
C2 N1 C1 C5 0.2(18) . . . . ?
F2 C2 C3 F3 1.8(11) . . . . ?
F2 C2 C3 C4 -177.4(9) . . . . ?
C4 C5 C1 F1 -178.8(12) . . . . ?
C4 C5 C1 N1 -1(2) . . . . ?
C1 N1 C2 F2 178.0(8) . . . . ?
C1 N1 C2 C3 0.1(12) . . . . ?
C1 C5 C4 F4 -179.4(12) . . . . ?
C1 C5 C4 C3 1.5(18) . . . . ?
F4A C4A C5A Co1 -7(6) . . . . ?
F4A C4A C5A C1A 179(4) . . . . ?
F4A C4A C3A F3A 5(5) . . . . ?
F4A C4A C3A C2A -178(3) . . . . ?
C4A C5A C1A N1A -6(7) . . . . ?
C4A C5A C1A F1A 175(4) . . . . ?
C4A C3A C2A N1A 3(4) . . . . ?
C4A C3A C2A F2A 179(3) . . . . ?
C5A C4A C3A F3A 176(3) . . . . ?
C5A C4A C3A C2A -7(5) . . . . ?
C3A C4A C5A Co1 -178(3) . . . . ?
C3A C4A C5A C1A 8(6) . . . . ?
C1A N1A C2A C3A -1(4) . . . . ?
C1A N1A C2A F2A -177(3) . . . . ?
F3A C3A C2A N1A 180(2) . . . . ?
F3A C3A C2A F2A -4(3) . . . . ?
C2A N1A C1A C5A 3(7) . . . . ?
C2A N1A C1A F1A -178(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_201216d
_database_code_depnum_ccdc_archive 'CCDC 2054412'
loop_
_audit_author_name
_audit_author_address
huang
;Shandong university
China
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H36 F4 Fe N P4'
_chemical_formula_sum            'C17 H36 F4 Fe N P4'
_chemical_formula_weight         510.20
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9999(2)
_cell_length_b                   10.1154(2)
_cell_length_c                   26.2786(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2920(18)
_cell_angle_gamma                90
_cell_volume                     2367.33(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.3340
_cell_measurement_theta_min      3.3830
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    7.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15188
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.046
_diffrn_reflns_theta_max         67.046
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 174.00   1.00    0.26    --  106.49  56.00 -50.00   82
  2  ω     94.00 178.00   1.00    0.26    --  106.49  38.00  30.00   84
  3  ω     39.00 117.00   1.00    0.10    --   48.45  56.00 -50.00   78
  4  ω    -21.00  51.00   1.00    0.10    --   48.45 -56.00 167.00   72
  5  ω     34.00  66.00   1.00    0.26    --  106.49 -57.00  30.00   32
  6  ω     35.00  64.00   1.00    0.26    --  106.49 -56.00 167.00   29
  7  ω     39.00  65.00   1.00    0.26    --  106.49 -57.00   0.00   26
  8  ω     34.00 101.00   1.00    0.26    --  106.49 -77.00 -90.00   67
  9  ω     34.00  65.00   1.00    0.26    --  106.49 -57.00-150.00   31
 10  ω     39.00 105.00   1.00    0.26    --  106.49 -99.00   0.00   66
 11  ω     34.00 105.00   1.00    0.26    --  106.49 -99.00-180.00   71
 12  ω    -62.00  22.00   1.00    0.10    --  -48.45  56.00 -50.00   84
 13  ω    -66.00 -19.00   1.00    0.26    --  -86.25  57.00-180.00   47
 14  ω    -56.00 -16.00   1.00    0.26    --  -86.25  56.00 -50.00   40
 15  ω    -43.00 -15.00   1.00    0.26    --  -86.25  38.00 150.00   28
 16  ω    -70.00 -34.00   1.00    0.10    --  -48.45 -56.00 167.00   36
 17  ω   -102.00 -75.00   1.00    0.26    --  -86.25 -56.00 167.00   27
 18  ω   -120.00 -82.00   1.00    0.10    --  -48.45 -56.00 167.00   38
 19  ω   -119.00 -74.00   1.00    0.10    --  -48.45-125.00 -60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3798
_reflns_number_total             4177
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.048
_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)+(0.0618P)²+2.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F5-C18 \\sim F5A-C18A
 with sigma of 0.02
 C18-C5 \\sim C18A-C5A
 with sigma of 0.04
 F3-C3 \\sim F3A-C3A
 with sigma of 0.02
 F1-C5 \\sim F1A-C5A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1-C1A
 with sigma of 0.02
 F1-C4 \\sim F1A-C4A
 with sigma of 0.02
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.04
 C1-N2 \\sim C1A-N2A
 with sigma of 0.04
 C1-C18 \\sim C1A-C18A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 N2-C18 \\sim N2A-C18A
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 F1-C3 \\sim F1A-C3A
 with sigma of 0.04
 C4-N2 \\sim C4A-N2A
 with sigma of 0.04
 Fe1-C18 \\sim Fe1-C18A
 with sigma of 0.04
 Fe1-C5 \\sim Fe1-C5A
 with sigma of 0.04
 F4-C4 \\sim F4A-C4A
 with sigma of 0.04
 C18-C3 \\sim C18A-C3A
 with sigma of 0.04
 F4-C1 \\sim F4A-C1A
 with sigma of 0.04
 F5-C1 \\sim F5A-C1A
 with sigma of 0.04
 F5-N2 \\sim F5A-N2A
 with sigma of 0.04
 F3-C4 \\sim F3A-C4A
 with sigma of 0.04
 F3-N2 \\sim F3A-N2A
 with sigma of 0.04
3. Rigid bond restraints
 N2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
F3A \\sim F4A \\sim C5A \\sim C4A \\sim C1A \\sim F1A \\sim C3A \\sim C18A
\\sim N2A \\sim F5A: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N2, F4, C5, C4, C1, F1, C3, C18, F3, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F4A)=Sof(F5A)=Sof(F3A)=Sof(F1A)=Sof(C4A)=Sof(C1A)=Sof(N2A)=Sof(C18A)=
 Sof(C5A)=Sof(C3A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F3)=Sof(F1)=Sof(C4)=Sof(C1)=Sof(N2)=Sof(C18)=Sof(C5)=
 Sof(C3)=FVAR(1)
7.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C),
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C)
;
_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
Fe1 Fe 0.81572(5) 0.80447(4) 0.38302(2) 0.01379(14) Uani 1 1 d D . . . .
P1 P 0.96077(8) 0.92333(7) 0.33873(3) 0.01753(18) Uani 1 1 d . . . . .
P3 P 0.64257(8) 0.75511(8) 0.31497(3) 0.01761(19) Uani 1 1 d . . . . .
P2 P 0.75075(9) 0.67861(8) 0.44676(3) 0.02083(19) Uani 1 1 d . . . . .
P4 P 0.69689(9) 0.97962(8) 0.40844(3) 0.0214(2) Uani 1 1 d . . . . .
F4 F 0.8046(5) 0.4992(7) 0.3302(3) 0.0279(10) Uani 0.756(5) 1 d D . P A 1
F5 F 1.1702(9) 0.7606(6) 0.4318(3) 0.0282(11) Uani 0.756(5) 1 d D . P A 1
F3 F 1.2997(4) 0.3685(3) 0.37293(13) 0.0379(8) Uani 0.756(5) 1 d D . P A 1
F1 F 1.0128(3) 0.3256(2) 0.32272(10) 0.0337(8) Uani 0.756(5) 1 d D . P A 1
C4 C 1.0500(5) 0.4353(5) 0.34992(19) 0.0205(8) Uani 0.756(5) 1 d D U P A 1
C1 C 0.9665(9) 0.6520(8) 0.3802(4) 0.0151(10) Uani 0.756(5) 1 d D . P A 1
N2 N 1.2257(4) 0.5653(4) 0.40250(16) 0.0208(8) Uani 0.756(5) 1 d D U P A 1
C18 C 1.1177(7) 0.6541(6) 0.4035(3) 0.0171(10) Uani 0.756(5) 1 d D . P A 1
C10 C 0.5201(4) 0.8902(4) 0.28702(13) 0.0299(8) Uani 1 1 d . . . . .
H10A H 0.455998 0.919402 0.311998 0.045 Uiso 1 1 calc R U . . .
H10B H 0.457171 0.858684 0.255822 0.045 Uiso 1 1 calc R U . . .
H10C H 0.581926 0.964303 0.278361 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9432(6) 0.5324(6) 0.3542(3) 0.0176(10) Uani 0.756(5) 1 d D . P A 1
C15 C 0.9011(4) 0.6724(4) 0.50194(12) 0.0317(8) Uani 1 1 d . . . . .
H15A H 0.995842 0.648191 0.490080 0.048 Uiso 1 1 calc R U . . .
H15B H 0.876167 0.606379 0.526651 0.048 Uiso 1 1 calc R U . . .
H15C H 0.911609 0.759343 0.518526 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0867(4) 1.0420(3) 0.37624(13) 0.0285(7) Uani 1 1 d . . . . .
H8A H 1.154316 0.994674 0.402682 0.043 Uiso 1 1 calc R U . . .
H8B H 1.027034 1.105938 0.392698 0.043 Uiso 1 1 calc R U . . .
H8C H 1.145842 1.088672 0.353364 0.043 Uiso 1 1 calc R U . . .
C6 C 1.1006(4) 0.8370(4) 0.30618(13) 0.0300(8) Uani 1 1 d . . . . .
H6A H 1.151893 0.900989 0.286783 0.045 Uiso 1 1 calc R U . . .
H6B H 1.050045 0.770664 0.282569 0.045 Uiso 1 1 calc R U . . .
H6C H 1.174175 0.793324 0.331861 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8869(4) 1.0299(3) 0.28390(13) 0.0272(7) Uani 1 1 d . . . . .
H7A H 0.970583 1.072804 0.270336 0.041 Uiso 1 1 calc R U . . .
H7B H 0.821054 1.097489 0.295360 0.041 Uiso 1 1 calc R U . . .
H7C H 0.829730 0.976026 0.256878 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1906(5) 0.4592(4) 0.37535(17) 0.0206(8) Uani 0.756(5) 1 d D U P A 1
C9 C 0.7006(4) 0.6997(3) 0.25361(12) 0.0273(7) Uani 1 1 d . . . . .
H9A H 0.761739 0.768505 0.240536 0.041 Uiso 1 1 calc R U . . .
H9B H 0.611178 0.683002 0.228418 0.041 Uiso 1 1 calc R U . . .
H9C H 0.759483 0.618198 0.259414 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4926(3) 0.6362(3) 0.32160(13) 0.0265(7) Uani 1 1 d . . . . .
H11A H 0.535506 0.547258 0.326577 0.040 Uiso 1 1 calc R U . . .
H11B H 0.418306 0.637607 0.290432 0.040 Uiso 1 1 calc R U . . .
H11C H 0.443915 0.660108 0.351348 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5912(4) 0.7114(4) 0.48194(15) 0.0381(9) Uani 1 1 d . . . . .
H17A H 0.596926 0.802549 0.494683 0.057 Uiso 1 1 calc R U . . .
H17B H 0.595169 0.650214 0.511025 0.057 Uiso 1 1 calc R U . . .
H17C H 0.496698 0.698755 0.458771 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6905(4) 1.1433(3) 0.37689(16) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.793009 1.175560 0.376587 0.056 Uiso 1 1 calc R U . . .
H12B H 0.635687 1.205618 0.395875 0.056 Uiso 1 1 calc R U . . .
H12C H 0.639300 1.135457 0.341485 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7150(4) 0.5006(3) 0.43831(13) 0.0319(8) Uani 1 1 d . . . . .
H16A H 0.626938 0.486823 0.412220 0.048 Uiso 1 1 calc R U . . .
H16B H 0.696252 0.462007 0.471011 0.048 Uiso 1 1 calc R U . . .
H16C H 0.802613 0.457858 0.427205 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4933(4) 0.9729(4) 0.41349(15) 0.0352(8) Uani 1 1 d . . . . .
H14A H 0.439075 1.035869 0.389217 0.053 Uiso 1 1 calc R U . . .
H14B H 0.477893 0.995981 0.448579 0.053 Uiso 1 1 calc R U . . .
H14C H 0.455440 0.883433 0.405353 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7713(4) 1.0371(4) 0.47346(14) 0.0343(8) Uani 1 1 d . . . . .
H13A H 0.764782 0.965531 0.498158 0.051 Uiso 1 1 calc R U . . .
H13B H 0.712355 1.112935 0.482396 0.051 Uiso 1 1 calc R U . . .
H13C H 0.876435 1.063616 0.474494 0.051 Uiso 1 1 calc R U . . .
F4A F 1.167(3) 0.744(2) 0.4272(10) 0.024(3) Uiso 0.244(5) 1 d D U P A 2
F5A F 0.7760(17) 0.499(2) 0.3284(9) 0.024(2) Uiso 0.244(5) 1 d D U P A 2
F3A F 1.2461(11) 0.3295(9) 0.3622(4) 0.030(2) Uiso 0.244(5) 1 d D U P A 2
F1A F 1.3425(8) 0.5410(7) 0.4224(3) 0.0259(19) Uiso 0.244(5) 1 d D U P A 2
C4A C 1.2031(15) 0.5351(14) 0.3948(6) 0.0229(18) Uiso 0.244(5) 1 d D U P A 2
C1A C 0.955(3) 0.647(3) 0.3744(16) 0.0228(19) Uiso 0.244(5) 1 d D U P A 2
N2A N 1.0088(13) 0.4237(13) 0.3443(5) 0.0224(18) Uiso 0.244(5) 1 d D U P A 2
C18A C 0.919(2) 0.524(2) 0.3504(13) 0.0226(19) Uiso 0.244(5) 1 d D U P A 2
C5A C 1.102(2) 0.638(2) 0.3995(13) 0.0231(19) Uiso 0.244(5) 1 d D U P A 2
C3A C 1.1463(14) 0.4301(12) 0.3656(5) 0.0227(17) Uiso 0.244(5) 1 d D U 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
Fe1 P1 2.2232(8) . y
Fe1 P3 2.2522(8) . y
Fe1 P2 2.2473(9) . y
Fe1 P4 2.2214(9) . y
Fe1 C1 2.062(4) . y
Fe1 C1A 2.063(13) . y
P1 C8 1.837(3) . ?
P1 C6 1.841(3) . ?
P1 C7 1.845(3) . ?
P3 C10 1.840(3) . ?
P3 C9 1.852(3) . ?
P3 C11 1.835(3) . ?
P2 C15 1.836(3) . ?
P2 C17 1.847(4) . ?
P2 C16 1.838(4) . ?
P4 C12 1.849(4) . ?
P4 C14 1.858(3) . ?
P4 C13 1.837(3) . ?
F4 C5 1.357(6) . ?
F5 C18 1.355(6) . ?
F3 C3 1.352(5) . ?
F1 C4 1.336(5) . ?
C4 C5 1.390(7) . ?
C4 C3 1.364(6) . ?
C1 C18 1.409(7) . ?
C1 C5 1.390(7) . ?
N2 C18 1.327(7) . ?
N2 C3 1.302(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F4A C5A 1.375(16) . ?
F5A C18A 1.356(15) . ?
F3A C3A 1.368(12) . ?
F1A C4A 1.357(13) . ?
C4A C5A 1.400(17) . ?
C4A C3A 1.365(14) . ?
C1A C18A 1.410(18) . ?
C1A C5A 1.389(17) . ?
N2A C18A 1.321(17) . ?
N2A C3A 1.284(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
P1 Fe1 P3 95.48(3) . . y
P1 Fe1 P2 158.76(4) . . y
P2 Fe1 P3 103.98(3) . . y
P4 Fe1 P1 94.04(3) . . y
P4 Fe1 P3 96.17(3) . . y
P4 Fe1 P2 92.26(3) . . y
C1 Fe1 P1 86.9(4) . . y
C1 Fe1 P3 100.92(19) . . y
C1 Fe1 P2 81.2(4) . . y
C1 Fe1 P4 162.7(2) . . y
C1A Fe1 P1 87.0(14) . . y
C1A Fe1 P3 96.0(7) . . y
C1A Fe1 P2 82.6(14) . . y
C1A Fe1 P4 167.7(8) . . y
C8 P1 Fe1 115.84(12) . . ?
C8 P1 C6 98.59(17) . . ?
C8 P1 C7 99.34(16) . . ?
C6 P1 Fe1 118.62(12) . . ?
C6 P1 C7 96.19(16) . . ?
C7 P1 Fe1 123.51(11) . . ?
C10 P3 Fe1 117.28(12) . . ?
C10 P3 C9 96.03(16) . . ?
C9 P3 Fe1 120.59(11) . . ?
C11 P3 Fe1 120.27(11) . . ?
C11 P3 C10 96.79(16) . . ?
C11 P3 C9 100.82(15) . . ?
C15 P2 Fe1 111.50(12) . . ?
C15 P2 C17 98.55(18) . . ?
C15 P2 C16 99.11(17) . . ?
C17 P2 Fe1 125.18(13) . . ?
C16 P2 Fe1 121.68(11) . . ?
C16 P2 C17 95.80(18) . . ?
C12 P4 Fe1 124.38(12) . . ?
C12 P4 C14 95.58(18) . . ?
C14 P4 Fe1 121.01(13) . . ?
C13 P4 Fe1 113.91(12) . . ?
C13 P4 C12 96.72(18) . . ?
C13 P4 C14 100.13(17) . . ?
F1 C4 C5 120.5(4) . . ?
F1 C4 C3 123.5(4) . . ?
C3 C4 C5 116.0(4) . . ?
C18 C1 Fe1 124.9(4) . . ?
C5 C1 Fe1 127.9(4) . . ?
C5 C1 C18 107.1(4) . . ?
C3 N2 C18 116.6(4) . . ?
F5 C18 C1 119.3(5) . . ?
N2 C18 F5 110.5(5) . . ?
N2 C18 C1 130.2(4) . . ?
P3 C10 H10A 109.5 . . ?
P3 C10 H10B 109.5 . . ?
P3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F4 C5 C4 112.7(5) . . ?
F4 C5 C1 120.5(5) . . ?
C4 C5 C1 126.7(4) . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F3 C3 C4 119.1(4) . . ?
N2 C3 F3 117.6(4) . . ?
N2 C3 C4 123.3(4) . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C14 H14A 109.5 . . ?
P4 C14 H14B 109.5 . . ?
P4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P4 C13 H13A 109.5 . . ?
P4 C13 H13B 109.5 . . ?
P4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1A C4A C5A 118.9(12) . . ?
F1A C4A C3A 125.2(12) . . ?
C3A C4A C5A 115.6(12) . . ?
C18A C1A Fe1 128.6(14) . . ?
C5A C1A Fe1 123.3(13) . . ?
C5A C1A C18A 107.4(12) . . ?
C3A N2A C18A 118.5(13) . . ?
F5A C18A C1A 120.1(16) . . ?
N2A C18A F5A 111.3(15) . . ?
N2A C18A C1A 128.6(14) . . ?
F4A C5A C4A 113.1(14) . . ?
F4A C5A C1A 120.2(16) . . ?
C1A C5A C4A 126.2(14) . . ?
C4A C3A F3A 114.8(11) . . ?
N2A C3A F3A 122.3(11) . . ?
N2A C3A C4A 122.8(11) . . ?

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
Fe1 C1 C18 F5 2.8(14) . . . . ?
Fe1 C1 C18 N2 -176.8(8) . . . . ?
Fe1 C1 C5 F4 -5.9(14) . . . . ?
Fe1 C1 C5 C4 175.0(7) . . . . ?
Fe1 C1A C18A F5A 1(6) . . . . ?
Fe1 C1A C18A N2A 179(3) . . . . ?
Fe1 C1A C5A F4A -8(5) . . . . ?
Fe1 C1A C5A C4A -179(3) . . . . ?
F1 C4 C5 F4 2.3(10) . . . . ?
F1 C4 C5 C1 -178.6(8) . . . . ?
F1 C4 C3 F3 0.6(7) . . . . ?
F1 C4 C3 N2 -178.9(4) . . . . ?
C18 C1 C5 F4 176.5(8) . . . . ?
C18 C1 C5 C4 -2.6(13) . . . . ?
C18 N2 C3 F3 178.7(6) . . . . ?
C18 N2 C3 C4 -1.9(8) . . . . ?
C5 C4 C3 F3 179.8(5) . . . . ?
C5 C4 C3 N2 0.3(8) . . . . ?
C5 C1 C18 F5 -179.5(9) . . . . ?
C5 C1 C18 N2 0.8(14) . . . . ?
C3 C4 C5 F4 -176.9(6) . . . . ?
C3 C4 C5 C1 2.2(12) . . . . ?
C3 N2 C18 F5 -178.4(6) . . . . ?
C3 N2 C18 C1 1.3(13) . . . . ?
F1A C4A C5A F4A 9(4) . . . . ?
F1A C4A C5A C1A -180(3) . . . . ?
F1A C4A C3A F3A -5(2) . . . . ?
F1A C4A C3A N2A 172.8(15) . . . . ?
C18A C1A C5A F4A -179(3) . . . . ?
C18A C1A C5A C4A 10(5) . . . . ?
C18A N2A C3A F3A 179(2) . . . . ?
C18A N2A C3A C4A 1(3) . . . . ?
C5A C4A C3A F3A -179(2) . . . . ?
C5A C4A C3A N2A -1(3) . . . . ?
C5A C1A C18A F5A 172(3) . . . . ?
C5A C1A C18A N2A -10(5) . . . . ?
C3A C4A C5A F4A -177(2) . . . . ?
C3A C4A C5A C1A -5(5) . . . . ?
C3A N2A C18A F5A -176.2(19) . . . . ?
C3A N2A C18A C1A 6(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_220119c_auto
_database_code_depnum_ccdc_archive 'CCDC 2143160'
loop_
_audit_author_name
_audit_author_address
huang
;Shandong university
China
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 Cl F5 Fe P3'
_chemical_formula_sum            'C15 H27 Cl F5 Fe P3'
_chemical_formula_weight         486.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         CFe
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'
Cl Cl 0.3639 0.7018 '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'
Fe Fe -1.1336 3.1974 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   15.0248(3)
_cell_length_b                   9.0984(2)
_cell_length_c                   31.9118(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.403(2)
_cell_angle_gamma                90
_cell_volume                     4343.01(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    173
_cell_measurement_theta_max      76.1990
_cell_measurement_theta_min      2.7330
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    9.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12589
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 106.00   1.00    0.51    --  106.49 -99.00 -90.00   72
  2  ω     94.00 155.00   1.00    0.51    --  106.49  49.00 -25.00   61
  3  ω     93.00 166.00   1.00    0.51    --  106.49  38.00  60.00   73
  4  ω     62.00  87.00   1.00    0.17    --   48.45  49.00 -25.00   25
  5  ω    -63.00 -14.00   1.00    0.51    --  -86.25  57.00 150.00   49
  6  ω    -55.00  24.00   1.00    0.17    --  -48.45  49.00 -25.00   79
  7  ω    -47.00 -14.00   1.00    0.51    --  -86.25  49.00 -25.00   33
  8  ω   -159.00-107.00   1.00    0.51    --  -86.25 -49.00-173.00   52
  9  ω   -120.00 -35.00   1.00    0.17    --  -48.45 -49.00-173.00   85
 10  ω     46.00 105.00   1.00    0.51    --  106.49 -77.00 -90.00   59
 11  ω     42.00  92.00   1.00    0.51    --  106.49 -77.00  60.00   50
 12  ω     37.00  65.00   1.00    0.51    --  106.49 -57.00  60.00   28
 13  ω     34.00  66.00   1.00    0.51    --  106.49 -57.00  90.00   32
 14  ω     35.00  66.00   1.00    0.51    --  106.49 -57.00 150.00   31
 15  ω     35.00  61.00   1.00    0.51    --  106.49 -77.00 150.00   26
 16  ω     66.00 105.00   1.00    0.51    --  106.49 -77.00 150.00   39
 17  ω     35.00  65.00   1.00    0.51    --  106.49 -57.00-180.00   30
 18  ω    -23.00  44.00   1.00    0.17    --   48.45 -49.00-173.00   67
;
_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      -0.0899320000
_diffrn_orient_matrix_UB_12      -0.0167889000
_diffrn_orient_matrix_UB_13      0.0190770000
_diffrn_orient_matrix_UB_21      -0.0344477000
_diffrn_orient_matrix_UB_22      -0.1000298000
_diffrn_orient_matrix_UB_23      -0.0369641000
_diffrn_orient_matrix_UB_31      0.0365412000
_diffrn_orient_matrix_UB_32      -0.1355282000
_diffrn_orient_matrix_UB_33      0.0249321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3408
_reflns_number_total             3806
_reflns_odcompleteness_completeness 98.77
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.691
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.022
_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)+(0.0623P)²+4.5063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Fe1-C6 \\sim Fe1-C6A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F1, C3, C1, F5, C5, F4, C2, F2, C4, F3, C6, Fe1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, C4A, C2A, F5A, C6A, F4A, C3A, F2A, C5A, F3A, C1A, Fe1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F1)=Sof(F5)=Sof(F4)=Sof(F2)=Sof(F3)=Sof(C6)=Sof(C1)=Sof(C2)=Sof(C3)=
 Sof(C4)=Sof(C5)=1-FVAR(1)
 Sof(F1A)=Sof(F5A)=Sof(F4A)=Sof(F2A)=Sof(F3A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(C4A)=Sof(C5A)=Sof(C6A)=FVAR(1)
5.a Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5), C1A(C2A,C3A,C4A,C5A,C6A)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
  C11(H11A,H11B,H11C)
;
_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
Fe1 Fe 0.31597(3) 0.56427(5) 0.35694(2) 0.01706(15) Uani 1 1 d D . . . .
Cl1 Cl 0.18785(5) 0.59110(9) 0.30973(2) 0.0291(2) Uani 1 1 d . . . . .
P1 P 0.35976(5) 0.38792(8) 0.31410(2) 0.02001(19) Uani 1 1 d . . . . .
P2 P 0.25128(5) 0.71373(9) 0.40125(2) 0.02224(19) Uani 1 1 d . . . . .
P3 P 0.42322(5) 0.74017(9) 0.33925(2) 0.02353(19) Uani 1 1 d . . . . .
F1 F 0.1921(9) 0.307(2) 0.3947(5) 0.035(2) Uani 0.52(3) 1 d . . P A 2
F5 F 0.4843(10) 0.5124(18) 0.4209(6) 0.030(2) Uani 0.52(3) 1 d . . P A 2
F4 F 0.5155(9) 0.3310(17) 0.4868(4) 0.044(2) Uani 0.52(3) 1 d . . P A 2
F2 F 0.2286(10) 0.1226(12) 0.4604(4) 0.043(2) Uani 0.52(3) 1 d . . P A 2
F3 F 0.3926(11) 0.1327(18) 0.5063(4) 0.055(3) Uani 0.52(3) 1 d . . P A 2
C6 C 0.3352(7) 0.4161(12) 0.4059(3) 0.021(2) Uani 0.52(3) 1 d DG . P A 2
C1 C 0.2707(8) 0.3159(12) 0.4161(3) 0.031(2) Uani 0.52(3) 1 d G . P A 2
C2 C 0.2890(10) 0.2198(9) 0.4496(3) 0.0283(19) Uani 0.52(3) 1 d G . P A 2
C3 C 0.3718(10) 0.2239(11) 0.4731(3) 0.027(2) Uani 0.52(3) 1 d G . P A 2
C4 C 0.4363(8) 0.3240(12) 0.4629(2) 0.0232(19) Uani 0.52(3) 1 d G . P A 2
C5 C 0.4180(7) 0.4201(11) 0.4294(3) 0.0150(18) Uani 0.52(3) 1 d G . P A 2
C9 C 0.3673(2) 0.4368(4) 0.25921(10) 0.0299(7) Uani 1 1 d . . . . .
H9A H 0.313819 0.492023 0.248638 0.045 Uiso 1 1 calc R U . . .
H9B H 0.371639 0.347209 0.242503 0.045 Uiso 1 1 calc R U . . .
H9C H 0.420476 0.497644 0.256967 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2813(2) 0.2350(4) 0.30843(11) 0.0304(7) Uani 1 1 d . . . . .
H8A H 0.283202 0.180695 0.335028 0.046 Uiso 1 1 calc R U . . .
H8B H 0.297794 0.169193 0.286103 0.046 Uiso 1 1 calc R U . . .
H8C H 0.220762 0.272732 0.301119 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2110(2) 0.8905(4) 0.38020(11) 0.0343(8) Uani 1 1 d . . . . .
H13A H 0.262130 0.953734 0.375787 0.051 Uiso 1 1 calc R U . . .
H13B H 0.174336 0.937628 0.400185 0.051 Uiso 1 1 calc R U . . .
H13C H 0.175003 0.875199 0.353332 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3131(2) 0.7624(4) 0.45115(10) 0.0345(8) Uani 1 1 d . . . . .
H14A H 0.325700 0.673349 0.467941 0.052 Uiso 1 1 calc R U . . .
H14B H 0.277347 0.830229 0.466556 0.052 Uiso 1 1 calc R U . . .
H14C H 0.369484 0.809859 0.445822 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1494(2) 0.6368(4) 0.41876(12) 0.0372(8) Uani 1 1 d . . . . .
H15A H 0.106574 0.617338 0.394296 0.056 Uiso 1 1 calc R U . . .
H15B H 0.123371 0.706735 0.437505 0.056 Uiso 1 1 calc R U . . .
H15C H 0.163396 0.544703 0.433918 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4650(2) 0.2924(4) 0.32825(12) 0.0348(8) Uani 1 1 d . . . . .
H7A H 0.514310 0.363309 0.329992 0.052 Uiso 1 1 calc R U . . .
H7B H 0.474452 0.218438 0.306782 0.052 Uiso 1 1 calc R U . . .
H7C H 0.462831 0.244065 0.355580 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5333(2) 0.6796(4) 0.32604(12) 0.0384(9) Uani 1 1 d . . . . .
H10A H 0.564817 0.630717 0.350459 0.058 Uiso 1 1 calc R U . . .
H10B H 0.567926 0.764950 0.318223 0.058 Uiso 1 1 calc R U . . .
H10C H 0.526045 0.610743 0.302349 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4611(3) 0.8859(4) 0.37607(13) 0.0418(9) Uani 1 1 d . . . . .
H12A H 0.410081 0.947266 0.381880 0.063 Uiso 1 1 calc R U . . .
H12B H 0.505796 0.946508 0.363718 0.063 Uiso 1 1 calc R U . . .
H12C H 0.487739 0.842104 0.402379 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3826(3) 0.8440(5) 0.29253(12) 0.0429(9) Uani 1 1 d . . . . .
H11A H 0.372474 0.777099 0.268496 0.064 Uiso 1 1 calc R U . . .
H11B H 0.427021 0.918097 0.286570 0.064 Uiso 1 1 calc R U . . .
H11C H 0.326292 0.892828 0.297394 0.064 Uiso 1 1 calc R U . . .
F1A F 0.2098(10) 0.293(2) 0.4003(5) 0.030(2) Uani 0.48(3) 1 d . . P A 1
F5A F 0.4884(13) 0.544(2) 0.4183(7) 0.040(3) Uani 0.48(3) 1 d . . P A 1
F4A F 0.5391(10) 0.3682(19) 0.4841(4) 0.043(3) Uani 0.48(3) 1 d . . P A 1
F2A F 0.2607(13) 0.1252(14) 0.4665(4) 0.045(2) Uani 0.48(3) 1 d . . P A 1
F3A F 0.4243(16) 0.159(2) 0.5100(5) 0.067(4) Uani 0.48(3) 1 d . . P A 1
C1A C 0.2924(9) 0.3162(12) 0.4195(3) 0.0151(19) Uani 0.48(3) 1 d G . P A 1
C2A C 0.3186(11) 0.2271(10) 0.4539(3) 0.028(2) Uani 0.48(3) 1 d G . P A 1
C3A C 0.4024(12) 0.2456(14) 0.4757(3) 0.032(2) Uani 0.48(3) 1 d G . P A 1
C4A C 0.4599(10) 0.3532(16) 0.4631(3) 0.034(2) Uani 0.48(3) 1 d G . P A 1
C5A C 0.4338(9) 0.4423(15) 0.4288(4) 0.039(3) Uani 0.48(3) 1 d G . P A 1
C6A C 0.3500(9) 0.4238(14) 0.4070(4) 0.025(3) Uani 0.48(3) 1 d DG . P A 1


_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
Fe1 Cl1 2.3428(8) . ?
Fe1 P1 2.2464(9) . ?
Fe1 P2 2.2476(9) . ?
Fe1 P3 2.3767(9) . ?
Fe1 C6 2.064(6) . ?
Fe1 C6A 2.071(7) . ?
P1 C9 1.821(3) . ?
P1 C8 1.822(3) . ?
P1 C7 1.824(3) . ?
P2 C13 1.824(4) . ?
P2 C14 1.821(3) . ?
P2 C15 1.818(4) . ?
P3 C10 1.829(3) . ?
P3 C12 1.827(4) . ?
P3 C11 1.821(4) . ?
F1 C1 1.309(7) . ?
F5 C5 1.350(9) . ?
F4 C4 1.353(8) . ?
F2 C2 1.336(8) . ?
F3 C3 1.359(8) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F1A C1A 1.348(9) . ?
F5A C5A 1.302(10) . ?
F4A C4A 1.315(8) . ?
F2A C2A 1.359(9) . ?
F3A C3A 1.363(10) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 P3 108.15(3) . . ?
P1 Fe1 Cl1 87.31(3) . . ?
P1 Fe1 P2 169.68(3) . . ?
P1 Fe1 P3 95.30(3) . . ?
P2 Fe1 Cl1 87.92(3) . . ?
P2 Fe1 P3 94.88(3) . . ?
C6 Fe1 Cl1 127.1(3) . . ?
C6 Fe1 P1 88.1(4) . . ?
C6 Fe1 P2 87.5(4) . . ?
C6 Fe1 P3 124.8(3) . . ?
C6A Fe1 Cl1 133.5(4) . . ?
C6A Fe1 P1 87.9(5) . . ?
C6A Fe1 P2 88.7(5) . . ?
C6A Fe1 P3 118.4(4) . . ?
C9 P1 Fe1 117.33(12) . . ?
C9 P1 C8 100.92(16) . . ?
C9 P1 C7 102.93(17) . . ?
C8 P1 Fe1 112.47(11) . . ?
C8 P1 C7 101.44(17) . . ?
C7 P1 Fe1 119.12(12) . . ?
C13 P2 Fe1 116.74(12) . . ?
C14 P2 Fe1 118.83(12) . . ?
C14 P2 C13 103.39(17) . . ?
C15 P2 Fe1 112.74(12) . . ?
C15 P2 C13 101.15(18) . . ?
C15 P2 C14 101.52(17) . . ?
C10 P3 Fe1 119.98(13) . . ?
C12 P3 Fe1 120.86(13) . . ?
C12 P3 C10 97.66(18) . . ?
C11 P3 Fe1 111.17(13) . . ?
C11 P3 C10 102.04(19) . . ?
C11 P3 C12 102.1(2) . . ?
C1 C6 Fe1 123.6(4) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 Fe1 116.4(4) . . ?
F1 C1 C6 122.4(6) . . ?
F1 C1 C2 117.6(6) . . ?
C6 C1 C2 120.0 . . ?
F2 C2 C1 121.7(6) . . ?
F2 C2 C3 118.3(6) . . ?
C3 C2 C1 120.0 . . ?
F3 C3 C2 122.2(6) . . ?
F3 C3 C4 117.8(6) . . ?
C4 C3 C2 120.0 . . ?
F4 C4 C3 119.7(5) . . ?
F4 C4 C5 120.3(5) . . ?
C5 C4 C3 120.0 . . ?
F5 C5 C6 123.2(6) . . ?
F5 C5 C4 116.7(6) . . ?
C4 C5 C6 120.0 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C10 H10A 109.5 . . ?
P3 C10 H10B 109.5 . . ?
P3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1A C1A C2A 116.7(6) . . ?
F1A C1A C6A 123.3(6) . . ?
C2A C1A C6A 120.0 . . ?
F2A C2A C1A 119.4(6) . . ?
F2A C2A C3A 120.6(6) . . ?
C1A C2A C3A 120.0 . . ?
F3A C3A C2A 118.2(6) . . ?
F3A C3A C4A 121.8(7) . . ?
C2A C3A C4A 120.0 . . ?
F4A C4A C3A 119.0(7) . . ?
F4A C4A C5A 121.0(7) . . ?
C3A C4A C5A 120.0 . . ?
F5A C5A C4A 118.7(8) . . ?
F5A C5A C6A 121.3(8) . . ?
C6A C5A C4A 120.0 . . ?
C1A C6A Fe1 122.8(5) . . ?
C5A C6A Fe1 117.2(5) . . ?
C5A C6A C1A 120.0 . . ?

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
Fe1 C6 C1 F1 0.7(11) . . . . ?
Fe1 C6 C1 C2 -179.9(9) . . . . ?
Fe1 C6 C5 F5 -1.4(12) . . . . ?
Fe1 C6 C5 C4 179.9(8) . . . . ?
F1 C1 C2 F2 -1.0(12) . . . . ?
F1 C1 C2 C3 179.4(10) . . . . ?
F4 C4 C5 F5 3.6(12) . . . . ?
F4 C4 C5 C6 -177.6(9) . . . . ?
F2 C2 C3 F3 0.0(13) . . . . ?
F2 C2 C3 C4 -179.7(8) . . . . ?
F3 C3 C4 F4 -2.0(12) . . . . ?
F3 C3 C4 C5 -179.7(12) . . . . ?
C6 C1 C2 F2 179.7(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C6 C5 F5 178.7(10) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 F3 179.7(12) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 F4 177.7(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 F5 -178.8(9) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1 F1 -179.3(10) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
F1A C1A C2A F2A -1.0(12) . . . . ?
F1A C1A C2A C3A -179.1(10) . . . . ?
F1A C1A C6A Fe1 0.2(13) . . . . ?
F1A C1A C6A C5A 179.0(10) . . . . ?
F5A C5A C6A Fe1 0.2(13) . . . . ?
F5A C5A C6A C1A -178.7(13) . . . . ?
F4A C4A C5A F5A -1.7(14) . . . . ?
F4A C4A C5A C6A 179.7(10) . . . . ?
F2A C2A C3A F3A -0.3(15) . . . . ?
F2A C2A C3A C4A -178.1(10) . . . . ?
F3A C3A C4A F4A 2.6(16) . . . . ?
F3A C3A C4A C5A -177.7(15) . . . . ?
C1A C2A C3A F3A 177.8(14) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A Fe1 -178.8(10) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A F4A -179.7(10) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A F5A 178.7(12) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A Fe1 178.9(10) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A F2A 178.1(9) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?


_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 2.833
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_220221b_auto
_database_code_depnum_ccdc_archive 'CCDC 2153525'
loop_
_audit_author_name
_audit_author_address
huang
;Shandong university
China
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Co P3'
_chemical_formula_sum            'C25 H37 Co P3'
_chemical_formula_weight         489.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CCo
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'
Co Co -2.3653 3.6143 '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'

_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                   8.8303(2)
_cell_length_b                   16.4996(4)
_cell_length_c                   9.2364(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.734(2)
_cell_angle_gamma                90
_cell_volume                     1336.43(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.4250
_cell_measurement_theta_min      4.7870
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    6.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.584
_diffrn_reflns_theta_min         4.821
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  99.00   1.00    0.45    --  106.49 -77.00 -60.00   65
  2  ω     35.00  84.00   1.00    0.45    --  106.49 -77.00-120.00   49
  3  ω     39.00  64.00   1.00    0.45    --  106.49 -57.00 -60.00   25
  4  ω     40.00 104.00   1.00    0.45    --  106.49 -77.00 120.00   64
  5  ω     99.00 178.00   1.00    0.45    --  106.49  57.00  60.00   79
  6  ω    103.00 162.00   1.00    0.45    --  106.49 112.00 178.00   59
  7  ω    -76.00 -40.00   1.00    0.15    --  -48.45 112.00 178.00   36
  8  ω    -67.00 -42.00   1.00    0.45    --  -86.25 112.00 178.00   25
  9  ω    -43.00  24.00   1.00    0.15    --  -48.45  38.00  30.00   67
 10  ω    -42.00 -16.00   1.00    0.45    --  -86.25  38.00 -30.00   26
 11  ω    -43.00 -14.00   1.00    0.45    --  -86.25  38.00 -60.00   29
 12  ω    -27.00  25.00   1.00    0.15    --  -48.45  19.00 -90.00   52
 13  ω    -77.00 -17.00   1.00    0.45    --  -86.25 125.00-180.00   60
 14  ω    -40.00 -13.00   1.00    0.45    --  -86.25  38.00-180.00   27
 15  ω   -144.00-119.00   1.00    0.45    --  -86.25-112.00  85.00   25
 16  ω     26.00  52.00   1.00    0.15    --   48.45-112.00  85.00   26
 17  ω     35.00 106.00   1.00    0.45    --  106.49 -99.00 120.00   71
 18  ω     70.00 108.00   1.00    0.45    --  106.49-112.00  85.00   38
;
_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      -0.1328835000
_diffrn_orient_matrix_UB_12      -0.0611061000
_diffrn_orient_matrix_UB_13      -0.0185685000
_diffrn_orient_matrix_UB_21      -0.1095724000
_diffrn_orient_matrix_UB_22      0.0682047000
_diffrn_orient_matrix_UB_23      -0.0590286000
_diffrn_orient_matrix_UB_31      0.0349794000
_diffrn_orient_matrix_UB_32      -0.0183481000
_diffrn_orient_matrix_UB_33      -0.1560760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.883
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                5037
_reflns_number_total             5375
_reflns_odcompleteness_completeness 98.80
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.410
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 2049 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.212
_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)+(0.0356P)²+1.1873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C21(H21), C6(H6), C22(H22), C23(H23), C3(H3), C24(H24),
 C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_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
Co1 Co 0.27125(9) 0.50524(5) 0.54078(9) 0.0202(2) Uani 1 1 d . . . . .
P2 P 0.34437(16) 0.62691(8) 0.62707(15) 0.0255(3) Uani 1 1 d . . . . .
P3 P 0.09162(15) 0.47451(9) 0.67765(16) 0.0269(3) Uani 1 1 d . . . . .
P1 P 0.40477(16) 0.48445(9) 0.35700(15) 0.0283(3) Uani 1 1 d . . . . .
C7 C 0.5185(6) 0.4185(4) 0.7546(6) 0.0267(12) Uani 1 1 d . . . . .
C20 C -0.1011(6) 0.6241(4) 0.2343(6) 0.0264(11) Uani 1 1 d . . . . .
C25 C -0.1304(7) 0.6159(4) 0.0836(7) 0.0334(13) Uani 1 1 d . . . . .
H25 H -0.078405 0.575637 0.034974 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4211(6) 0.4510(3) 0.6699(6) 0.0248(11) Uani 1 1 d . . . . .
C18 C 0.1127(6) 0.5450(4) 0.4023(6) 0.0277(12) Uani 1 1 d . . . . .
C19 C 0.0132(6) 0.5763(4) 0.3202(6) 0.0265(12) Uani 1 1 d . . . . .
C4 C 0.6359(6) 0.3806(4) 0.8527(7) 0.0281(12) Uani 1 1 d . . . . .
C5 C 0.6917(7) 0.3038(4) 0.8226(8) 0.0345(14) Uani 1 1 d . . . . .
H5 H 0.648661 0.275581 0.737925 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1834(7) 0.6822(4) 0.3025(7) 0.0305(13) Uani 1 1 d . . . . .
H21 H -0.167014 0.687981 0.405439 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8084(8) 0.2682(4) 0.9137(9) 0.0440(17) Uani 1 1 d . . . . .
H6 H 0.845772 0.216371 0.890348 0.053 Uiso 1 1 calc R U . . .
C22 C -0.2883(7) 0.7314(4) 0.2219(8) 0.0388(15) Uani 1 1 d . . . . .
H22 H -0.342796 0.770929 0.269921 0.047 Uiso 1 1 calc R U . . .
C23 C -0.3143(8) 0.7238(4) 0.0738(8) 0.0421(16) Uani 1 1 d . . . . .
H23 H -0.386343 0.757816 0.018781 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7002(7) 0.4193(4) 0.9794(7) 0.0340(14) Uani 1 1 d . . . . .
H3 H 0.663759 0.471197 1.003462 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0585(7) 0.5485(5) 0.6947(8) 0.0392(15) Uani 1 1 d . . . . .
H15A H -0.017160 0.593547 0.756163 0.059 Uiso 1 1 calc R U . . .
H15B H -0.141612 0.522628 0.739185 0.059 Uiso 1 1 calc R U . . .
H15C H -0.097373 0.568980 0.597857 0.059 Uiso 1 1 calc R U . . .
C24 C -0.2345(8) 0.6659(5) 0.0043(8) 0.0437(17) Uani 1 1 d . . . . .
H24 H -0.251779 0.660640 -0.098786 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1428(8) 0.4441(5) 0.8661(7) 0.0398(15) Uani 1 1 d . . . . .
H17A H 0.216171 0.399380 0.870118 0.060 Uiso 1 1 calc R U . . .
H17B H 0.051092 0.426358 0.907583 0.060 Uiso 1 1 calc R U . . .
H17C H 0.188566 0.490144 0.922199 0.060 Uiso 1 1 calc R U . . .
C1 C 0.8711(8) 0.3076(5) 1.0389(9) 0.0464(19) Uani 1 1 d . . . . .
H1 H 0.950551 0.282976 1.102030 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3603(9) 0.6379(5) 0.8248(7) 0.0414(15) Uani 1 1 d . . . . .
H14A H 0.259845 0.630083 0.857950 0.062 Uiso 1 1 calc R U . . .
H14B H 0.398106 0.692261 0.852212 0.062 Uiso 1 1 calc R U . . .
H14C H 0.431417 0.597248 0.870508 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5346(9) 0.6604(5) 0.5940(9) 0.0488(18) Uani 1 1 d . . . . .
H12A H 0.610945 0.622191 0.639114 0.073 Uiso 1 1 calc R U . . .
H12B H 0.554521 0.714410 0.636319 0.073 Uiso 1 1 calc R U . . .
H12C H 0.540444 0.662722 0.488741 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0155(8) 0.3883(5) 0.5986(9) 0.0452(17) Uani 1 1 d . . . . .
H16A H -0.058525 0.401273 0.498669 0.068 Uiso 1 1 calc R U . . .
H16B H -0.098309 0.375612 0.656973 0.068 Uiso 1 1 calc R U . . .
H16C H 0.052300 0.341318 0.597567 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3984(9) 0.5587(5) 0.2116(8) 0.0454(17) Uani 1 1 d . . . . .
H11A H 0.291997 0.570460 0.175133 0.068 Uiso 1 1 calc R U . . .
H11B H 0.450971 0.537154 0.132137 0.068 Uiso 1 1 calc R U . . .
H11C H 0.448940 0.608619 0.249036 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2255(9) 0.7145(4) 0.5683(9) 0.0449(17) Uani 1 1 d . . . . .
H13A H 0.218771 0.719917 0.462072 0.067 Uiso 1 1 calc R U . . .
H13B H 0.270977 0.763716 0.614355 0.067 Uiso 1 1 calc R U . . .
H13C H 0.123063 0.706909 0.597026 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6084(8) 0.4633(7) 0.3934(8) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.662127 0.512404 0.430611 0.088 Uiso 1 1 calc R U . . .
H9B H 0.647157 0.446196 0.303115 0.088 Uiso 1 1 calc R U . . .
H9C H 0.625268 0.420052 0.466213 0.088 Uiso 1 1 calc R U . . .
C2 C 0.8169(8) 0.3831(5) 1.0708(8) 0.0444(17) Uani 1 1 d . . . . .
H2 H 0.859785 0.410609 1.156276 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3309(12) 0.3945(5) 0.2581(10) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.333582 0.348466 0.325292 0.087 Uiso 1 1 calc R U . . .
H10B H 0.393964 0.382428 0.180229 0.087 Uiso 1 1 calc R U . . .
H10C H 0.225603 0.404363 0.215518 0.087 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 P2 2.2275(16) . ?
Co1 P3 2.2004(15) . ?
Co1 P1 2.2041(16) . ?
Co1 C8 1.898(6) . ?
Co1 C18 1.899(6) . ?
P2 C14 1.824(6) . ?
P2 C12 1.828(7) . ?
P2 C13 1.831(7) . ?
P3 C15 1.822(7) . ?
P3 C17 1.817(7) . ?
P3 C16 1.814(7) . ?
P1 C11 1.814(7) . ?
P1 C9 1.824(7) . ?
P1 C10 1.822(9) . ?
C7 C8 1.218(8) . ?
C7 C4 1.437(8) . ?
C20 C25 1.393(9) . ?
C20 C19 1.443(8) . ?
C20 C21 1.397(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(9) . ?
C18 C19 1.207(8) . ?
C4 C5 1.400(9) . ?
C4 C3 1.394(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C6 H6 0.9500 . ?
C6 C1 1.384(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.378(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
P3 Co1 P2 101.56(6) . . ?
P3 Co1 P1 153.30(7) . . ?
P1 Co1 P2 104.89(6) . . ?
C8 Co1 P2 92.78(18) . . ?
C8 Co1 P3 91.52(17) . . ?
C8 Co1 P1 90.82(17) . . ?
C8 Co1 C18 172.1(3) . . ?
C18 Co1 P2 95.15(19) . . ?
C18 Co1 P3 86.70(17) . . ?
C18 Co1 P1 87.34(17) . . ?
C14 P2 Co1 115.6(2) . . ?
C14 P2 C12 100.0(4) . . ?
C14 P2 C13 101.1(4) . . ?
C12 P2 Co1 116.5(3) . . ?
C12 P2 C13 102.6(4) . . ?
C13 P2 Co1 118.3(3) . . ?
C15 P3 Co1 118.4(2) . . ?
C17 P3 Co1 119.9(2) . . ?
C17 P3 C15 101.8(3) . . ?
C16 P3 Co1 109.1(3) . . ?
C16 P3 C15 102.1(4) . . ?
C16 P3 C17 103.2(4) . . ?
C11 P1 Co1 119.5(3) . . ?
C11 P1 C9 102.1(4) . . ?
C11 P1 C10 101.6(4) . . ?
C9 P1 Co1 119.5(2) . . ?
C10 P1 Co1 108.7(3) . . ?
C10 P1 C9 102.9(5) . . ?
C8 C7 C4 178.8(6) . . ?
C25 C20 C19 122.2(5) . . ?
C25 C20 C21 118.1(5) . . ?
C21 C20 C19 119.7(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C7 C8 Co1 178.0(5) . . ?
C19 C18 Co1 174.6(5) . . ?
C18 C19 C20 171.8(6) . . ?
C5 C4 C7 120.9(6) . . ?
C3 C4 C7 121.5(6) . . ?
C3 C4 C5 117.6(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C1 120.3(7) . . ?
C1 C6 H6 119.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.3(6) . . ?
C2 C1 H1 120.4 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.7(7) . . ?
C1 C2 H2 119.7 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C7 C4 C5 C6 177.6(6) . . . . ?
C7 C4 C3 C2 -177.9(6) . . . . ?
C20 C25 C24 C23 -1.5(11) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C25 C20 C21 C22 -1.5(9) . . . . ?
C19 C20 C25 C24 -176.3(6) . . . . ?
C19 C20 C21 C22 176.9(6) . . . . ?
C4 C5 C6 C1 1.1(10) . . . . ?
C4 C3 C2 C1 -0.5(10) . . . . ?
C5 C4 C3 C2 0.8(9) . . . . ?
C5 C6 C1 C2 -0.6(10) . . . . ?
C21 C20 C25 C24 2.0(9) . . . . ?
C21 C22 C23 C24 0.1(10) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?


_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 2.028
_oxdiff_exptl_absorpt_empirical_full_min 0.598
