# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ax2380_sq
_database_code_depnum_ccdc_archive 'CCDC 2236654'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_ax2380_sq           
;
PROBLEM: Short Inter D...A Contact  O1A      ..O2       .       2.45 Ang.
RESPONSE: The presence of hydrogen atoms at O1A/O1B and/or O2 cannot be determined with certainty. Therefore, these atoms were not included.
;
_vrf_PLAT430_ax2380_sq_2         
;
PROBLEM: Short Inter D...A Contact  O2       ..O1B      .       2.28 Ang.
RESPONSE: The presence of hydrogen atoms at O1A/O1B and/or O2 cannot be determined with certainty. Therefore, these atoms were not included.
;
# Added during the CSD deposition process: Tuesday 17 January 2023 10:13 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 Co O5 P2'
_chemical_formula_weight         545.30

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'
O O 0.0492 0.0322 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   41.7016(13)
_cell_length_b                   15.1215(5)
_cell_length_c                   19.8592(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12523.0(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8220
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      66.51

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25253
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.824
_diffrn_reflns_theta_max         66.482
_diffrn_reflns_theta_full        66.482
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             4985
_reflns_number_gt                4453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.806

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.129(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4985
_refine_ls_number_parameters     373
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.10369(3) -0.03405(9) 0.92767(6) 0.0392(3) Uani 1 1 d D . . . .
C7 C 0.13211(9) 0.3079(2) 0.88695(17) 0.0455(12) Uani 1 1 d DG . . . .
C8 C 0.14222(11) 0.2632(2) 0.82959(19) 0.0569(15) Uani 1 1 d G . . A .
H8 H 0.136000 0.203442 0.822540 0.068 Uiso 1 1 calc R U . . .
C9 C 0.16144(12) 0.3059(3) 0.78253(18) 0.075(2) Uani 1 1 d G . . A .
H9 H 0.168347 0.275321 0.743329 0.090 Uiso 1 1 calc R U . . .
C10 C 0.17054(11) 0.3932(3) 0.7928(2) 0.073(2) Uani 1 1 d G . . A .
H10 H 0.183672 0.422430 0.760682 0.088 Uiso 1 1 calc R U . . .
C11 C 0.16043(12) 0.4379(2) 0.8502(3) 0.077(2) Uani 1 1 d G . . A .
H11 H 0.166649 0.497660 0.857246 0.092 Uiso 1 1 calc R U . . .
C12 C 0.14121(11) 0.3952(2) 0.8973(2) 0.0611(16) Uani 1 1 d G . . A .
H12 H 0.134302 0.425782 0.936459 0.073 Uiso 1 1 calc R U . . .
C25 C 0.14549(12) 0.1042(4) 0.9437(4) 0.0523(12) Uani 1 1 d . . . . .
C26 C 0.08028(14) 0.1238(4) 0.8657(3) 0.0445(12) Uani 1 1 d . . . . .
C27 C 0.07938(15) 0.1086(4) 1.0166(3) 0.0466(13) Uani 1 1 d . . . . .
Co1 Co 0.10294(2) 0.11155(5) 0.94146(5) 0.0373(2) Uani 1 1 d D . . . .
O2 O 0.11821(10) -0.0654(3) 0.8601(2) 0.0501(9) Uani 1 1 d . . . . .
O3 O 0.17225(10) 0.0982(4) 0.9469(4) 0.0823(15) Uani 1 1 d . . . . .
O4 O 0.06479(12) 0.1343(3) 0.8187(2) 0.0630(12) Uani 1 1 d . . . . .
O5 O 0.06414(13) 0.1070(3) 1.0629(2) 0.0654(12) Uani 1 1 d . . . . .
P1A P 0.10632(11) 0.25788(16) 0.95061(19) 0.0373(7) Uani 0.693(12) 1 d D . P A
1
O1A O 0.1187(2) 0.2893(6) 1.0201(4) 0.0477(18) Uani 0.693(12) 1 d D . P A 1
P1B P 0.1124(3) 0.2543(4) 0.9571(5) 0.0373(7) Uani 0.307(12) 1 d D . P A 2
O1B O 0.1310(5) 0.2788(16) 1.0207(9) 0.0477(18) Uani 0.307(12) 1 d D . P A 2
C1A C 0.06817(17) 0.3159(7) 0.9434(5) 0.051(2) Uani 0.693(12) 1 d DG . P A 1
C2A C 0.05024(19) 0.3341(6) 1.0008(4) 0.068(3) Uani 0.693(12) 1 d G U P A 1
H2A H 0.058417 0.319261 1.043993 0.081 Uiso 0.693(12) 1 calc R U P A 1
C3A C 0.02032(18) 0.3739(6) 0.9949(5) 0.075(3) Uani 0.693(12) 1 d G U P A 1
H3A H 0.008065 0.386314 1.034136 0.089 Uiso 0.693(12) 1 calc R U P A 1
C4A C 0.00835(15) 0.3956(5) 0.9317(5) 0.082(3) Uani 0.693(12) 1 d G U P A 1
H4A H -0.012090 0.422794 0.927735 0.098 Uiso 0.693(12) 1 calc R U P A 1
C5A C 0.0263(2) 0.3774(6) 0.8744(4) 0.085(3) Uani 0.693(12) 1 d G U P A 1
H5A H 0.018109 0.392222 0.831192 0.102 Uiso 0.693(12) 1 calc R U P A 1
C6A C 0.0562(2) 0.3376(8) 0.8802(4) 0.060(3) Uani 0.693(12) 1 d G . P A 1
H6A H 0.068462 0.325169 0.841049 0.072 Uiso 0.693(12) 1 calc R U P A 1
C1B C 0.0741(4) 0.3109(19) 0.9561(12) 0.051(2) Uani 0.307(12) 1 d DG . P A 2
C2B C 0.0618(4) 0.3203(13) 1.0207(11) 0.064(4) Uani 0.307(12) 1 d G U P A 2
H2B H 0.073151 0.297123 1.058196 0.077 Uiso 0.307(12) 1 calc R U P A 2
C3B C 0.0328(5) 0.3638(11) 1.0306(10) 0.071(4) Uani 0.307(12) 1 d G U P A 2
H3B H 0.024331 0.370256 1.074730 0.086 Uiso 0.307(12) 1 calc R U P A 2
C4B C 0.0161(4) 0.3977(12) 0.9757(13) 0.069(4) Uani 0.307(12) 1 d G U P A 2
H4B H -0.003741 0.427432 0.982461 0.083 Uiso 0.307(12) 1 calc R U P A 2
C5B C 0.0284(4) 0.3883(14) 0.9111(11) 0.072(4) Uani 0.307(12) 1 d G U P A 2
H5B H 0.017007 0.411477 0.873659 0.087 Uiso 0.307(12) 1 calc R U P A 2
C6B C 0.0574(5) 0.3448(18) 0.9013(10) 0.060(3) Uani 0.307(12) 1 d G . P A 2
H6B H 0.065827 0.338344 0.857124 0.072 Uiso 0.307(12) 1 calc R U P A 2
C13A C 0.06546(12) -0.0899(5) 0.9362(4) 0.0433(18) Uani 0.605(6) 1 d DG . P B 1
C14A C 0.05179(16) -0.1069(6) 0.9987(3) 0.061(3) Uani 0.605(6) 1 d G U P B 1
H14A H 0.063249 -0.093138 1.038690 0.073 Uiso 0.605(6) 1 calc R U P B 1
C15A C 0.02137(16) -0.1441(6) 1.0027(4) 0.074(3) Uani 0.605(6) 1 d G U P B 1
H15A H 0.012029 -0.155713 1.045419 0.089 Uiso 0.605(6) 1 calc R U P B 1
C16A C 0.00460(13) -0.1642(5) 0.9442(5) 0.072(3) Uani 0.605(6) 1 d G U P B 1
H16A H -0.016191 -0.189653 0.946909 0.086 Uiso 0.605(6) 1 calc R U P B 1
C17A C 0.01827(17) -0.1472(6) 0.8817(4) 0.071(2) Uani 0.605(6) 1 d G U P B 1
H17A H 0.006809 -0.161019 0.841668 0.085 Uiso 0.605(6) 1 calc R U P B 1
C18A C 0.04869(17) -0.1101(6) 0.8777(3) 0.064(2) Uani 0.605(6) 1 d G U P B 1
H18A H 0.058030 -0.098444 0.834937 0.077 Uiso 0.605(6) 1 calc R U P B 1
C13B C 0.06317(15) -0.0812(7) 0.9228(7) 0.0433(18) Uani 0.395(6) 1 d DG . P B 2
C14B C 0.0349(2) -0.0391(5) 0.9412(6) 0.052(3) Uani 0.395(6) 1 d G U P B 2
H14B H 0.035390 0.019870 0.957577 0.063 Uiso 0.395(6) 1 calc R U P B 2
C15B C 0.00575(15) -0.0833(6) 0.9355(6) 0.060(3) Uani 0.395(6) 1 d G U P B 2
H15B H -0.013597 -0.054545 0.948001 0.072 Uiso 0.395(6) 1 calc R U P B 2
C16B C 0.00497(17) -0.1696(6) 0.9115(7) 0.062(3) Uani 0.395(6) 1 d G U P B 2
H16B H -0.014919 -0.199852 0.907574 0.075 Uiso 0.395(6) 1 calc R U P B 2
C17B C 0.0333(2) -0.2118(5) 0.8931(7) 0.071(3) Uani 0.395(6) 1 d G U P B 2
H17B H 0.032746 -0.270745 0.876722 0.086 Uiso 0.395(6) 1 calc R U P B 2
C18B C 0.06238(18) -0.1675(7) 0.8988(7) 0.068(3) Uani 0.395(6) 1 d G U P B 2
H18B H 0.081733 -0.196331 0.886298 0.081 Uiso 0.395(6) 1 calc R U P B 2
C19A C 0.1294(2) -0.0903(6) 0.9893(3) 0.0427(18) Uani 0.605(6) 1 d DG . P B 1
C20A C 0.1381(2) -0.0513(5) 1.0500(4) 0.065(3) Uani 0.605(6) 1 d G U P B 1
H20A H 0.131285 0.007140 1.060076 0.078 Uiso 0.605(6) 1 calc R U P B 1
C21A C 0.1567(2) -0.0979(6) 1.0959(3) 0.073(3) Uani 0.605(6) 1 d G U P B 1
H21A H 0.162670 -0.071249 1.137393 0.087 Uiso 0.605(6) 1 calc R U P B 1
C22A C 0.1667(2) -0.1834(5) 1.0811(4) 0.077(3) Uani 0.605(6) 1 d G . P B 1
H22A H 0.179452 -0.215245 1.112494 0.092 Uiso 0.605(6) 1 calc R U P B 1
C23A C 0.1580(3) -0.2224(4) 1.0204(5) 0.058(3) Uani 0.605(6) 1 d G U P B 1
H23A H 0.164851 -0.280854 1.010279 0.069 Uiso 0.605(6) 1 calc R U P B 1
C24A C 0.1394(2) -0.1758(6) 0.9745(4) 0.056(3) Uani 0.605(6) 1 d G U P B 1
H24A H 0.133466 -0.202466 0.932962 0.067 Uiso 0.605(6) 1 calc R U P B 1
C19B C 0.1235(4) -0.0950(11) 0.9947(6) 0.0427(18) Uani 0.395(6) 1 d DG . P B 2
C20B C 0.1178(4) -0.0761(9) 1.0621(6) 0.070(4) Uani 0.395(6) 1 d G U P B 2
H20B H 0.101408 -0.035396 1.074228 0.085 Uiso 0.395(6) 1 calc R U P B 2
C21B C 0.1361(4) -0.1166(10) 1.1118(5) 0.073(4) Uani 0.395(6) 1 d G U P B 2
H21B H 0.132188 -0.103685 1.157909 0.087 Uiso 0.395(6) 1 calc R U P B 2
C22B C 0.1600(4) -0.1761(10) 1.0941(7) 0.077(3) Uani 0.395(6) 1 d G . P B 2
H22B H 0.172521 -0.203868 1.128048 0.092 Uiso 0.395(6) 1 calc R U P B 2
C23B C 0.1657(3) -0.1951(11) 1.0266(8) 0.066(4) Uani 0.395(6) 1 d G U P B 2
H23B H 0.182075 -0.235761 1.014508 0.079 Uiso 0.395(6) 1 calc R U P B 2
C24B C 0.1474(4) -0.1545(12) 0.9769(5) 0.064(4) Uani 0.395(6) 1 d G U P B 2
H24B H 0.151295 -0.167472 0.930826 0.077 Uiso 0.395(6) 1 calc R U P B 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
P2 O2 1.546(4) . ?
P2 C13A 1.812(4) . ?
P2 C19B 1.816(7) . ?
P2 C19A 1.836(5) . ?
P2 C13B 1.837(5) . ?
P2 Co1 2.2188(15) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 P1B 1.808(8) . ?
C7 P1A 1.824(4) . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C25 O3 1.121(7) . ?
C25 Co1 1.778(5) . ?
C26 O4 1.145(7) . ?
C26 Co1 1.787(6) . ?
C27 O5 1.119(8) . ?
C27 Co1 1.787(6) . ?
Co1 P1B 2.216(5) . ?
Co1 P1A 2.225(2) . ?
P1A O1A 1.548(5) . ?
P1A C1A 1.822(5) . ?
P1B O1B 1.528(9) . ?
P1B C1B 1.813(8) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P2 C13A 106.4(3) . . ?
O2 P2 C19B 107.6(5) . . ?
O2 P2 C19A 102.0(3) . . ?
C13A P2 C19A 103.7(4) . . ?
O2 P2 C13B 101.3(4) . . ?
C19B P2 C13B 105.0(7) . . ?
O2 P2 Co1 114.61(17) . . ?
C13A P2 Co1 116.0(3) . . ?
C19B P2 Co1 114.8(5) . . ?
C19A P2 Co1 112.7(3) . . ?
C13B P2 Co1 112.3(3) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1B 123.4(3) . . ?
C12 C7 P1B 115.9(3) . . ?
C8 C7 P1A 123.1(2) . . ?
C12 C7 P1A 116.9(2) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O3 C25 Co1 177.9(7) . . ?
O4 C26 Co1 176.7(6) . . ?
O5 C27 Co1 178.7(6) . . ?
C25 Co1 C27 121.8(3) . . ?
C25 Co1 C26 123.7(3) . . ?
C27 Co1 C26 114.5(2) . . ?
C25 Co1 P1B 83.1(3) . . ?
C27 Co1 P1B 90.3(3) . . ?
C26 Co1 P1B 96.3(3) . . ?
C25 Co1 P2 85.8(2) . . ?
C27 Co1 P2 94.93(19) . . ?
C26 Co1 P2 90.39(18) . . ?
P1B Co1 P2 168.9(3) . . ?
C25 Co1 P1A 89.8(2) . . ?
C27 Co1 P1A 89.5(2) . . ?
C26 Co1 P1A 89.9(2) . . ?
P2 Co1 P1A 174.96(11) . . ?
O1A P1A C1A 102.3(4) . . ?
O1A P1A C7 107.1(4) . . ?
C1A P1A C7 105.1(4) . . ?
O1A P1A Co1 113.5(4) . . ?
C1A P1A Co1 114.7(4) . . ?
C7 P1A Co1 113.1(2) . . ?
O1B P1B C7 107.3(10) . . ?
O1B P1B C1B 110.0(12) . . ?
C7 P1B C1B 100.4(9) . . ?
O1B P1B Co1 116.2(10) . . ?
C7 P1B Co1 114.2(4) . . ?
C1B P1B Co1 107.5(11) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1A 120.1(5) . . ?
C6A C1A P1A 119.8(5) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1B 111.4(13) . . ?
C6B C1B P1B 128.6(13) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P2 122.0(4) . . ?
C18A C13A P2 117.8(4) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B P2 126.1(5) . . ?
C18B C13B P2 113.8(5) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A P2 122.2(5) . . ?
C24A C19A P2 117.7(5) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B P2 121.6(9) . . ?
C24B C19B P2 118.0(9) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 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
C12 C7 C8 C9 0.0 . . . . ?
P1B C7 C8 C9 -170.2(5) . . . . ?
P1A C7 C8 C9 178.9(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
P1B C7 C12 C11 170.9(5) . . . . ?
P1A C7 C12 C11 -179.0(4) . . . . ?
C8 C7 P1A O1A 140.5(4) . . . . ?
C12 C7 P1A O1A -40.6(4) . . . . ?
C8 C7 P1A C1A -111.2(4) . . . . ?
C12 C7 P1A C1A 67.7(4) . . . . ?
C8 C7 P1A Co1 14.7(4) . . . . ?
C12 C7 P1A Co1 -166.4(2) . . . . ?
C8 C7 P1B O1B 126.8(9) . . . . ?
C12 C7 P1B O1B -43.7(11) . . . . ?
C8 C7 P1B C1B -118.2(10) . . . . ?
C12 C7 P1B C1B 71.2(10) . . . . ?
C8 C7 P1B Co1 -3.5(8) . . . . ?
C12 C7 P1B Co1 -174.1(4) . . . . ?
O1A P1A C1A C2A -31.9(8) . . . . ?
C7 P1A C1A C2A -143.6(6) . . . . ?
Co1 P1A C1A C2A 91.5(6) . . . . ?
O1A P1A C1A C6A 151.7(5) . . . . ?
C7 P1A C1A C6A 40.0(6) . . . . ?
Co1 P1A C1A C6A -84.9(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
P1A C1A C2A C3A -176.4(8) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
P1A C1A C6A C5A 176.4(8) . . . . ?
O1B P1B C1B C2B -34.0(18) . . . . ?
C7 P1B C1B C2B -146.9(11) . . . . ?
Co1 P1B C1B C2B 93.5(12) . . . . ?
O1B P1B C1B C6B 144.6(16) . . . . ?
C7 P1B C1B C6B 31.7(16) . . . . ?
Co1 P1B C1B C6B -88.0(14) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
P1B C1B C2B C3B 179(2) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
P1B C1B C6B C5B -178(2) . . . . ?
O2 P2 C13A C14A 153.7(4) . . . . ?
C19A P2 C13A C14A 46.6(6) . . . . ?
Co1 P2 C13A C14A -77.5(5) . . . . ?
O2 P2 C13A C18A -30.9(5) . . . . ?
C19A P2 C13A C18A -138.0(5) . . . . ?
Co1 P2 C13A C18A 97.9(4) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P2 C13A C14A C15A 175.3(6) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P2 C13A C18A C17A -175.5(6) . . . . ?
O2 P2 C13B C14B -137.6(8) . . . . ?
C19B P2 C13B C14B 110.5(9) . . . . ?
Co1 P2 C13B C14B -14.8(10) . . . . ?
O2 P2 C13B C18B 43.1(7) . . . . ?
C19B P2 C13B C18B -68.8(8) . . . . ?
Co1 P2 C13B C18B 165.8(5) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
P2 C13B C14B C15B -179.3(12) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
P2 C13B C18B C17B 179.4(10) . . . . ?
O2 P2 C19A C20A 144.1(6) . . . . ?
C13A P2 C19A C20A -105.5(6) . . . . ?
Co1 P2 C19A C20A 20.7(7) . . . . ?
O2 P2 C19A C24A -38.1(6) . . . . ?
C13A P2 C19A C24A 72.4(6) . . . . ?
Co1 P2 C19A C24A -161.4(5) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
P2 C19A C20A C21A 177.8(7) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
P2 C19A C24A C23A -177.9(7) . . . . ?
O2 P2 C19B C20B 174.0(9) . . . . ?
C13B P2 C19B C20B -78.7(11) . . . . ?
Co1 P2 C19B C20B 45.1(11) . . . . ?
O2 P2 C19B C24B 1.5(10) . . . . ?
C13B P2 C19B C24B 108.8(9) . . . . ?
Co1 P2 C19B C24B -127.4(8) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
P2 C19B C20B C21B -172.4(13) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
P2 C19B C24B C23B 172.6(13) . . . . ?

_refine_diff_density_max         1.371
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.067


