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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1206
_database_code_depnum_ccdc_archive 'CCDC 1957192'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H32 Co O4 P'
_chemical_formula_weight         402.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.1926(6)
_cell_length_b                   18.6959(12)
_cell_length_c                   18.8899(12)
_cell_angle_alpha                93.315(2)
_cell_angle_beta                 103.8784(19)
_cell_angle_gamma                98.222(2)
_cell_volume                     3104.9(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.262
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            140910
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.106
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14958
_reflns_number_gt                12732
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0435P)²+2.6259P] 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         14958
_refine_ls_number_parameters     666
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0138(2) 0.89150(13) -0.01701(12) 0.0379(5) Uani 1 1 d . . . . .
H1 H -0.0283 0.9071 0.0214 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1461(2) 0.92722(11) -0.03516(11) 0.0359(4) Uani 1 1 d . . . . .
H2 H 0.2082 0.9708 -0.0104 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1694(3) 0.88752(13) -0.09526(11) 0.0395(5) Uani 1 1 d . . . . .
H3 H 0.2474 0.9000 -0.1196 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0555(3) 0.82535(13) -0.11323(12) 0.0444(5) Uani 1 1 d . . . . .
H4 H 0.0464 0.7874 -0.1505 0.053 Uiso 1 1 calc R U . . .
C5 C -0.0425(2) 0.82939(14) -0.06626(14) 0.0456(6) Uani 1 1 d . . . . .
H5 H -0.1313 0.7957 -0.0679 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3075(2) 0.98007(10) 0.19309(10) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.1720(3) 1.01130(14) 0.20661(14) 0.0480(6) Uani 1 1 d . . . . .
H7A H 0.1131 1.0253 0.1605 0.072 Uiso 1 1 calc R U . . .
H7B H 0.2076 1.0541 0.2424 0.072 Uiso 1 1 calc R U . . .
H7C H 0.1079 0.9747 0.2256 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4076(3) 1.03652(12) 0.16391(15) 0.0486(6) Uani 1 1 d . . . . .
H8A H 0.4930 1.0156 0.1536 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4462 1.0785 0.2005 0.073 Uiso 1 1 calc R U . . .
H8C H 0.3482 1.0520 0.1187 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3947(3) 0.95272(13) 0.26168(11) 0.0451(6) Uani 1 1 d . . . . .
H9A H 0.3277 0.9151 0.2779 0.068 Uiso 1 1 calc R U . . .
H9B H 0.4324 0.9930 0.3003 0.068 Uiso 1 1 calc R U . . .
H9C H 0.4807 0.9323 0.2514 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6048(2) 0.86383(11) 0.09820(10) 0.0274(4) Uani 1 1 d . . . . .
C11 C 0.5907(2) 0.88417(15) 0.02050(12) 0.0434(6) Uani 1 1 d . . . . .
H11A H 0.4973 0.8566 -0.0118 0.065 Uiso 1 1 calc R U . . .
H11B H 0.6784 0.8727 0.0037 0.065 Uiso 1 1 calc R U . . .
H11C H 0.5874 0.9363 0.0194 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7449(2) 0.90809(12) 0.15070(12) 0.0336(4) Uani 1 1 d . . . . .
H12A H 0.7403 0.9599 0.1481 0.050 Uiso 1 1 calc R U . . .
H12B H 0.8362 0.8970 0.1371 0.050 Uiso 1 1 calc R U . . .
H12C H 0.7485 0.8958 0.2008 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6055(2) 0.78344(12) 0.10403(15) 0.0430(5) Uani 1 1 d . . . . .
H13A H 0.6038 0.7723 0.1539 0.065 Uiso 1 1 calc R U . . .
H13B H 0.6975 0.7703 0.0927 0.065 Uiso 1 1 calc R U . . .
H13C H 0.5158 0.7557 0.0692 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1905(2) 0.74634(10) 0.18038(10) 0.0260(4) Uani 1 1 d . . . . .
C15 C 0.2431(2) 0.74120(12) 0.26218(11) 0.0338(4) Uani 1 1 d . . . . .
H15A H 0.3400 0.7229 0.2731 0.051 Uiso 1 1 calc R U . . .
H15B H 0.1670 0.7080 0.2779 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2562 0.7894 0.2884 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1815(3) 0.67331(12) 0.13927(13) 0.0447(6) Uani 1 1 d . . . . .
H16A H 0.1372 0.6755 0.0870 0.067 Uiso 1 1 calc R U . . .
H16B H 0.1178 0.6362 0.1580 0.067 Uiso 1 1 calc R U . . .
H16C H 0.2838 0.6609 0.1463 0.067 Uiso 1 1 calc R U . . .
C17 C 0.0398(2) 0.77416(14) 0.16192(14) 0.0425(5) Uani 1 1 d . . . . .
H17A H 0.0513 0.8223 0.1881 0.064 Uiso 1 1 calc R U . . .
H17B H -0.0371 0.7406 0.1767 0.064 Uiso 1 1 calc R U . . .
H17C H 0.0081 0.7776 0.1090 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2334(2) 0.74105(11) -0.01393(10) 0.0306(4) Uani 1 1 d . . . . .
C19 C 0.3399(3) 0.49245(14) 0.06064(12) 0.0475(6) Uani 1 1 d . . . . .
H19 H 0.4146 0.5345 0.0774 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3676(3) 0.42282(16) 0.03648(12) 0.0502(6) Uani 1 1 d . . . . .
H20 H 0.4635 0.4105 0.0347 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2277(3) 0.37610(13) 0.01600(12) 0.0462(6) Uani 1 1 d . . . . .
H21 H 0.2109 0.3269 -0.0038 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1156(3) 0.41600(13) 0.03032(12) 0.0416(5) Uani 1 1 d . . . . .
H22 H 0.0112 0.3972 0.0241 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1857(3) 0.48837(12) 0.05545(12) 0.0435(5) Uani 1 1 d . . . . .
H23 H 0.1362 0.5272 0.0667 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4146(2) 0.49376(10) 0.33368(10) 0.0361(5) Uani 1 1 d D . . . .
C25 C 0.3130(4) 0.45218(17) 0.3744(2) 0.0755(10) Uani 1 1 d D . . . .
H25A H 0.2255 0.4232 0.3391 0.113 Uiso 1 1 calc R U . . .
H25B H 0.2774 0.4863 0.4051 0.113 Uiso 1 1 calc R U . . .
H25C H 0.3699 0.4200 0.4053 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3252(4) 0.54096(16) 0.28446(15) 0.0652(8) Uani 1 1 d D . . . .
H26A H 0.3896 0.5665 0.2563 0.098 Uiso 1 1 calc R U . . .
H26B H 0.2905 0.5764 0.3142 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2371 0.5107 0.2507 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5506(3) 0.53714(17) 0.38714(17) 0.0684(9) Uani 1 1 d D . . . .
H27A H 0.6078 0.5043 0.4169 0.103 Uiso 1 1 calc R U . . .
H27B H 0.5172 0.5711 0.4190 0.103 Uiso 1 1 calc R U . . .
H27C H 0.6157 0.5644 0.3604 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7639(2) 0.50738(11) 0.21237(12) 0.0326(4) Uani 1 1 d . . . . .
C29 C 0.7971(3) 0.58953(13) 0.21523(18) 0.0586(7) Uani 1 1 d . . . . .
H29A H 0.7423 0.6053 0.1691 0.088 Uiso 1 1 calc R U . . .
H29B H 0.9064 0.6053 0.2225 0.088 Uiso 1 1 calc R U . . .
H29C H 0.7639 0.6111 0.2560 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8447(2) 0.48189(13) 0.28403(13) 0.0412(5) Uani 1 1 d . . . . .
H30A H 0.8082 0.5024 0.3242 0.062 Uiso 1 1 calc R U . . .
H30B H 0.9544 0.4981 0.2931 0.062 Uiso 1 1 calc R U . . .
H30C H 0.8238 0.4288 0.2811 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8047(3) 0.47175(16) 0.14787(14) 0.0510(6) Uani 1 1 d . . . . .
H31A H 0.7785 0.4189 0.1464 0.076 Uiso 1 1 calc R U . . .
H31B H 0.9140 0.4849 0.1526 0.076 Uiso 1 1 calc R U . . .
H31C H 0.7483 0.4882 0.1025 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5388(2) 0.28676(10) 0.21519(10) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.6894(3) 0.26108(12) 0.24395(14) 0.0402(5) Uani 1 1 d . . . . .
H33A H 0.7608 0.2795 0.2156 0.060 Uiso 1 1 calc R U . . .
H33B H 0.6739 0.2079 0.2391 0.060 Uiso 1 1 calc R U . . .
H33C H 0.7307 0.2792 0.2957 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4712(3) 0.25813(12) 0.13562(12) 0.0395(5) Uani 1 1 d . . . . .
H34A H 0.3770 0.2774 0.1170 0.059 Uiso 1 1 calc R U . . .
H34B H 0.4491 0.2050 0.1316 0.059 Uiso 1 1 calc R U . . .
H34C H 0.5436 0.2735 0.1068 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4311(3) 0.26554(12) 0.26231(13) 0.0398(5) Uani 1 1 d . . . . .
H35A H 0.4759 0.2877 0.3126 0.060 Uiso 1 1 calc R U . . .
H35B H 0.4128 0.2126 0.2622 0.060 Uiso 1 1 calc R U . . .
H35C H 0.3347 0.2826 0.2427 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1642(2) 0.37382(11) 0.17777(11) 0.0315(4) Uani 1 1 d . . . . .
C37 C -0.0685(3) 0.82371(14) 0.33755(12) 0.0601(8) Uani 1 1 d D . . . .
H37 H 0.0244 0.8114 0.3310 0.072 Uiso 1 1 calc R U . . .
C38 C -0.2120(3) 0.78200(14) 0.31060(13) 0.0683(10) Uani 1 1 d D . . . .
H38 H -0.2347 0.7366 0.2817 0.082 Uiso 1 1 calc R U . . .
C39 C -0.3161(3) 0.81922(11) 0.33395(12) 0.0488(6) Uani 1 1 d D . . . .
H39 H -0.4220 0.8025 0.3252 0.059 Uiso 1 1 calc R U . . .
C40 C -0.2387(2) 0.88502(11) 0.37216(12) 0.0413(5) Uani 1 1 d D . . . .
H40 H -0.2826 0.9219 0.3921 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0855(2) 0.88665(13) 0.37576(13) 0.0508(6) Uani 1 1 d D . . . .
H41 H -0.0056 0.9244 0.4002 0.061 Uiso 1 1 calc R U . . .
C42 C -0.0144(2) 0.86270(11) 0.63238(10) 0.0287(4) Uani 1 1 d . . . . .
C43 C -0.1351(3) 0.90557(14) 0.59494(13) 0.0446(6) Uani 1 1 d . . . . .
H43A H -0.0864 0.9485 0.5771 0.067 Uiso 1 1 calc R U . . .
H43B H -0.1904 0.9208 0.6301 0.067 Uiso 1 1 calc R U . . .
H43C H -0.2061 0.8750 0.5536 0.067 Uiso 1 1 calc R U . . .
C44 C 0.0997(2) 0.90972(12) 0.69586(11) 0.0359(4) Uani 1 1 d . . . . .
H44A H 0.1826 0.8833 0.7159 0.054 Uiso 1 1 calc R U . . .
H44B H 0.0491 0.9215 0.7342 0.054 Uiso 1 1 calc R U . . .
H44C H 0.1408 0.9547 0.6783 0.054 Uiso 1 1 calc R U . . .
C45 C -0.0807(3) 0.79291(15) 0.65721(13) 0.0467(6) Uani 1 1 d . . . . .
H45A H -0.1531 0.7636 0.6154 0.070 Uiso 1 1 calc R U . . .
H45B H -0.1330 0.8040 0.6950 0.070 Uiso 1 1 calc R U . . .
H45C H 0.0010 0.7658 0.6773 0.070 Uiso 1 1 calc R U . . .
C46 C 0.3390(2) 0.86601(10) 0.51402(10) 0.0259(4) Uani 1 1 d . . . . .
C47 C 0.3341(3) 0.94511(11) 0.53449(13) 0.0385(5) Uani 1 1 d . . . . .
H47A H 0.2839 0.9667 0.4910 0.058 Uiso 1 1 calc R U . . .
H47B H 0.4379 0.9713 0.5537 0.058 Uiso 1 1 calc R U . . .
H47C H 0.2774 0.9485 0.5720 0.058 Uiso 1 1 calc R U . . .
C48 C 0.4086(2) 0.82910(13) 0.58084(12) 0.0382(5) Uani 1 1 d . . . . .
H48A H 0.3501 0.8332 0.6176 0.057 Uiso 1 1 calc R U . . .
H48B H 0.5138 0.8527 0.6017 0.057 Uiso 1 1 calc R U . . .
H48C H 0.4066 0.7777 0.5663 0.057 Uiso 1 1 calc R U . . .
C49 C 0.4254(2) 0.85865(13) 0.45545(12) 0.0370(5) Uani 1 1 d . . . . .
H49A H 0.4228 0.8071 0.4414 0.056 Uiso 1 1 calc R U . . .
H49B H 0.5310 0.8824 0.4747 0.056 Uiso 1 1 calc R U . . .
H49C H 0.3780 0.8817 0.4124 0.056 Uiso 1 1 calc R U . . .
C50 C 0.0858(2) 0.65414(10) 0.50241(10) 0.0343(4) Uani 1 1 d D . . . .
C51A C 0.2090(4) 0.6220(3) 0.5530(2) 0.0447(5) Uiso 0.583(4) 1 d D . P A 1
H51A H 0.2161 0.5743 0.5310 0.067 Uiso 0.583(4) 1 calc R U P A 1
H51B H 0.3064 0.6542 0.5605 0.067 Uiso 0.583(4) 1 calc R U P A 1
H51C H 0.1840 0.6167 0.6003 0.067 Uiso 0.583(4) 1 calc R U P A 1
C52A C 0.1306(6) 0.6640(2) 0.43053(19) 0.0447(5) Uiso 0.583(4) 1 d D . P A 1
H52A H 0.1302 0.6164 0.4059 0.067 Uiso 0.583(4) 1 calc R U P A 1
H52B H 0.0579 0.6894 0.3989 0.067 Uiso 0.583(4) 1 calc R U P A 1
H52C H 0.2326 0.6927 0.4406 0.067 Uiso 0.583(4) 1 calc R U P A 1
C53A C -0.0708(3) 0.6086(2) 0.4858(3) 0.0447(5) Uiso 0.583(4) 1 d D . P A 1
H53A H -0.0693 0.5616 0.4603 0.067 Uiso 0.583(4) 1 calc R U P A 1
H53B H -0.1000 0.6008 0.5317 0.067 Uiso 0.583(4) 1 calc R U P A 1
H53C H -0.1443 0.6339 0.4546 0.067 Uiso 0.583(4) 1 calc R U P A 1
C51B C 0.2362(5) 0.6311(4) 0.5383(3) 0.0447(5) Uiso 0.417(4) 1 d D . P A 2
H51D H 0.2425 0.5840 0.5147 0.067 Uiso 0.417(4) 1 calc R U P A 2
H51E H 0.3200 0.6674 0.5328 0.067 Uiso 0.417(4) 1 calc R U P A 2
H51F H 0.2432 0.6272 0.5904 0.067 Uiso 0.417(4) 1 calc R U P A 2
C52B C 0.0609(8) 0.6524(3) 0.42001(15) 0.0447(5) Uiso 0.417(4) 1 d D . P A 2
H52D H 0.0631 0.6032 0.3997 0.067 Uiso 0.417(4) 1 calc R U P A 2
H52E H -0.0379 0.6663 0.3986 0.067 Uiso 0.417(4) 1 calc R U P A 2
H52F H 0.1415 0.6864 0.4085 0.067 Uiso 0.417(4) 1 calc R U P A 2
C53B C -0.0400(6) 0.6059(3) 0.5249(4) 0.0447(5) Uiso 0.417(4) 1 d D . P A 2
H53D H -0.0509 0.5563 0.5024 0.067 Uiso 0.417(4) 1 calc R U P A 2
H53E H -0.0144 0.6059 0.5784 0.067 Uiso 0.417(4) 1 calc R U P A 2
H53F H -0.1358 0.6245 0.5086 0.067 Uiso 0.417(4) 1 calc R U P A 2
C54 C -0.2738(2) 0.74338(11) 0.46636(12) 0.0324(4) Uani 1 1 d . . . . .
Co1 Co 0.17880(3) 0.82415(2) -0.00646(2) 0.02346(6) Uani 1 1 d . . . . .
Co2 Co 0.27642(3) 0.41502(2) 0.12691(2) 0.02445(6) Uani 1 1 d . . . . .
Co3 Co -0.15890(3) 0.79649(2) 0.42437(2) 0.02358(6) Uani 1 1 d . . . . .
O1 O 0.23867(14) 0.92064(7) 0.13548(7) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.47900(13) 0.88725(7) 0.12336(7) 0.0233(2) Uani 1 1 d . . . . .
O3 O 0.31244(13) 0.79716(7) 0.16378(7) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.2701(2) 0.68491(8) -0.02177(9) 0.0445(4) Uani 1 1 d . . . . .
O5 O 0.47117(17) 0.43798(8) 0.29477(7) 0.0336(3) Uani 1 1 d . . . . .
O6 O 0.59728(15) 0.49410(7) 0.20117(8) 0.0338(3) Uani 1 1 d . . . . .
O7 O 0.58096(14) 0.36543(7) 0.21922(8) 0.0284(3) Uani 1 1 d . . . . .
O8 O 0.08495(18) 0.34606(10) 0.21105(10) 0.0466(4) Uani 1 1 d . . . . .
O9 O 0.07879(14) 0.84855(7) 0.58164(7) 0.0264(3) Uani 1 1 d . . . . .
O10 O 0.18465(14) 0.82985(7) 0.47688(7) 0.0259(3) Uani 1 1 d . . . . .
O11 O 0.08555(15) 0.72509(7) 0.54082(7) 0.0286(3) Uani 1 1 d . . . . .
O12 O -0.35665(18) 0.70872(9) 0.49331(10) 0.0469(4) Uani 1 1 d . . . . .
P1 P 0.30254(5) 0.85434(2) 0.10345(2) 0.01919(9) Uani 1 1 d . . . . .
P2 P 0.47844(5) 0.42777(2) 0.21087(2) 0.02030(9) Uani 1 1 d . . . . .
P3 P 0.04296(5) 0.79782(2) 0.50672(2) 0.01996(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.398(3) . ?
C1 C2 1.428(3) . ?
C1 Co1 2.088(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(3) . ?
C2 Co1 2.075(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 Co1 2.101(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 Co1 2.066(2) . ?
C4 H4 0.9500 . ?
C5 Co1 2.095(2) . ?
C5 H5 0.9500 . ?
C6 O1 1.466(2) . ?
C6 C9 1.510(3) . ?
C6 C8 1.515(3) . ?
C6 C7 1.517(3) . ?
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 O2 1.463(2) . ?
C10 C13 1.514(3) . ?
C10 C11 1.517(3) . ?
C10 C12 1.521(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.468(2) . ?
C14 C16 1.513(3) . ?
C14 C15 1.517(3) . ?
C14 C17 1.518(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O4 1.159(3) . ?
C18 Co1 1.708(2) . ?
C19 C23 1.388(4) . ?
C19 C20 1.432(4) . ?
C19 Co2 2.079(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(4) . ?
C20 Co2 2.079(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.422(4) . ?
C21 Co2 2.098(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(3) . ?
C22 Co2 2.057(2) . ?
C22 H22 0.9500 . ?
C23 Co2 2.098(2) . ?
C23 H23 0.9500 . ?
C24 O5 1.465(2) . ?
C24 C27 1.500(2) . ?
C24 C26 1.502(2) . ?
C24 C25 1.508(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O6 1.477(2) . ?
C28 C31 1.505(3) . ?
C28 C29 1.518(3) . ?
C28 C30 1.518(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O7 1.459(2) . ?
C32 C35 1.510(3) . ?
C32 C34 1.515(3) . ?
C32 C33 1.517(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O8 1.159(3) . ?
C36 Co2 1.707(2) . ?
C37 C41 1.3921(18) . ?
C37 C38 1.3942(18) . ?
C37 Co3 2.066(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.3976(17) . ?
C38 Co3 2.079(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3933(17) . ?
C39 Co3 2.065(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.3897(17) . ?
C40 Co3 2.107(2) . ?
C40 H40 0.9500 . ?
C41 Co3 2.072(2) . ?
C41 H41 0.9500 . ?
C42 O9 1.467(2) . ?
C42 C45 1.508(3) . ?
C42 C43 1.522(3) . ?
C42 C44 1.524(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O10 1.468(2) . ?
C46 C47 1.516(3) . ?
C46 C49 1.519(3) . ?
C46 C48 1.523(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O11 1.475(2) . ?
C50 C52B 1.516(2) . ?
C50 C51A 1.516(2) . ?
C50 C53A 1.516(2) . ?
C50 C51B 1.520(2) . ?
C50 C53B 1.522(2) . ?
C50 C52A 1.524(2) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54 O12 1.159(2) . ?
C54 Co3 1.710(2) . ?
Co1 P1 2.1145(5) . ?
Co2 P2 2.1065(5) . ?
Co3 P3 2.1121(5) . ?
O1 P1 1.5935(13) . ?
O2 P1 1.5957(12) . ?
O3 P1 1.6028(12) . ?
O5 P2 1.6036(14) . ?
O6 P2 1.5811(14) . ?
O7 P2 1.5923(13) . ?
O9 P3 1.5945(13) . ?
O10 P3 1.5941(13) . ?
O11 P3 1.5968(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
C5 C1 C2 107.3(2) . . ?
C5 C1 Co1 70.79(13) . . ?
C2 C1 Co1 69.47(12) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Co1 C1 H1 125.0 . . ?
C3 C2 C1 108.75(19) . . ?
C3 C2 Co1 71.48(12) . . ?
C1 C2 Co1 70.41(12) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Co1 C2 H2 124.1 . . ?
C2 C3 C4 107.4(2) . . ?
C2 C3 Co1 69.46(12) . . ?
C4 C3 Co1 68.84(12) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Co1 C3 H3 126.9 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Co1 71.51(12) . . ?
C5 C4 Co1 71.26(12) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Co1 C4 H4 123.0 . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 Co1 70.17(12) . . ?
C4 C5 Co1 69.03(13) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Co1 C5 H5 126.5 . . ?
O1 C6 C9 111.50(15) . . ?
O1 C6 C8 109.08(16) . . ?
C9 C6 C8 111.7(2) . . ?
O1 C6 C7 103.44(16) . . ?
C9 C6 C7 111.05(19) . . ?
C8 C6 C7 109.75(19) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C13 111.00(16) . . ?
O2 C10 C11 107.73(16) . . ?
C13 C10 C11 112.69(19) . . ?
O2 C10 C12 103.48(15) . . ?
C13 C10 C12 110.46(17) . . ?
C11 C10 C12 111.07(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C16 108.25(15) . . ?
O3 C14 C15 104.29(14) . . ?
C16 C14 C15 109.79(17) . . ?
O3 C14 C17 111.74(15) . . ?
C16 C14 C17 111.95(19) . . ?
C15 C14 C17 110.52(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 Co1 177.43(18) . . ?
C23 C19 C20 108.7(2) . . ?
C23 C19 Co2 71.33(13) . . ?
C20 C19 Co2 69.87(13) . . ?
C23 C19 H19 125.6 . . ?
C20 C19 H19 125.6 . . ?
Co2 C19 H19 124.7 . . ?
C21 C20 C19 107.6(2) . . ?
C21 C20 Co2 71.08(13) . . ?
C19 C20 Co2 69.84(13) . . ?
C21 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
Co2 C20 H20 124.5 . . ?
C20 C21 C22 107.4(2) . . ?
C20 C21 Co2 69.67(13) . . ?
C22 C21 Co2 68.47(12) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 H21 126.3 . . ?
Co2 C21 H21 127.1 . . ?
C23 C22 C21 108.5(2) . . ?
C23 C22 Co2 71.63(12) . . ?
C21 C22 Co2 71.52(12) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Co2 C22 H22 122.7 . . ?
C19 C23 C22 107.7(2) . . ?
C19 C23 Co2 69.86(12) . . ?
C22 C23 Co2 68.57(12) . . ?
C19 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Co2 C23 H23 127.0 . . ?
O5 C24 C27 106.44(17) . . ?
O5 C24 C26 114.14(16) . . ?
C27 C24 C26 112.0(2) . . ?
O5 C24 C25 104.92(18) . . ?
C27 C24 C25 109.9(2) . . ?
C26 C24 C25 109.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 C31 109.38(18) . . ?
O6 C28 C29 101.77(18) . . ?
C31 C28 C29 111.4(2) . . ?
O6 C28 C30 111.87(16) . . ?
C31 C28 C30 111.6(2) . . ?
C29 C28 C30 110.4(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C35 111.50(16) . . ?
O7 C32 C34 108.49(15) . . ?
C35 C32 C34 111.85(18) . . ?
O7 C32 C33 103.41(15) . . ?
C35 C32 C33 110.84(17) . . ?
C34 C32 C33 110.42(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 Co2 178.39(19) . . ?
C41 C37 C38 107.97(19) . . ?
C41 C37 Co3 70.56(12) . . ?
C38 C37 Co3 70.85(13) . . ?
C41 C37 H37 126.0 . . ?
C38 C37 H37 126.0 . . ?
Co3 C37 H37 124.2 . . ?
C37 C38 C39 107.40(19) . . ?
C37 C38 Co3 69.84(13) . . ?
C39 C38 Co3 69.73(13) . . ?
C37 C38 H38 126.3 . . ?
C39 C38 H38 126.3 . . ?
Co3 C38 H38 125.7 . . ?
C40 C39 C38 108.59(18) . . ?
C40 C39 Co3 72.14(12) . . ?
C38 C39 Co3 70.84(13) . . ?
C40 C39 H39 125.7 . . ?
C38 C39 H39 125.7 . . ?
Co3 C39 H39 122.9 . . ?
C41 C40 C39 107.32(18) . . ?
C41 C40 Co3 69.20(12) . . ?
C39 C40 Co3 68.85(12) . . ?
C41 C40 H40 126.3 . . ?
C39 C40 H40 126.3 . . ?
Co3 C40 H40 127.2 . . ?
C40 C41 C37 108.63(19) . . ?
C40 C41 Co3 71.96(12) . . ?
C37 C41 Co3 70.12(13) . . ?
C40 C41 H41 125.7 . . ?
C37 C41 H41 125.7 . . ?
Co3 C41 H41 123.8 . . ?
O9 C42 C45 110.96(17) . . ?
O9 C42 C43 108.29(16) . . ?
C45 C42 C43 112.87(19) . . ?
O9 C42 C44 102.66(15) . . ?
C45 C42 C44 111.11(18) . . ?
C43 C42 C44 110.45(17) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O10 C46 C47 108.67(15) . . ?
O10 C46 C49 102.96(15) . . ?
C47 C46 C49 110.95(17) . . ?
O10 C46 C48 112.25(15) . . ?
C47 C46 C48 111.30(18) . . ?
C49 C46 C48 110.42(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O11 C50 C52B 115.7(3) . . ?
O11 C50 C51A 104.7(2) . . ?
O11 C50 C53A 110.2(2) . . ?
C51A C50 C53A 114.5(3) . . ?
O11 C50 C51B 106.0(3) . . ?
C52B C50 C51B 111.6(4) . . ?
O11 C50 C53B 101.8(3) . . ?
C52B C50 C53B 112.7(4) . . ?
C51B C50 C53B 108.2(4) . . ?
O11 C50 C52A 110.7(2) . . ?
C51A C50 C52A 108.2(3) . . ?
C53A C50 C52A 108.6(3) . . ?
C50 C51A H51A 109.5 . . ?
C50 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50 C52A H52A 109.5 . . ?
C50 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C50 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50 C53A H53A 109.5 . . ?
C50 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C50 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C50 C51B H51D 109.5 . . ?
C50 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50 C52B H52D 109.5 . . ?
C50 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C50 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C50 C53B H53D 109.5 . . ?
C50 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C50 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
O12 C54 Co3 177.13(19) . . ?
C18 Co1 C4 98.95(10) . . ?
C18 Co1 C2 156.53(9) . . ?
C4 Co1 C2 66.30(9) . . ?
C18 Co1 C1 152.15(9) . . ?
C4 Co1 C1 66.53(10) . . ?
C2 Co1 C1 40.12(9) . . ?
C18 Co1 C5 114.89(10) . . ?
C4 Co1 C5 39.71(10) . . ?
C2 Co1 C5 66.12(9) . . ?
C1 Co1 C5 39.04(10) . . ?
C18 Co1 C3 118.16(9) . . ?
C4 Co1 C3 39.65(9) . . ?
C2 Co1 C3 39.06(9) . . ?
C1 Co1 C3 66.47(9) . . ?
C5 Co1 C3 66.18(9) . . ?
C18 Co1 P1 96.47(7) . . ?
C4 Co1 P1 163.94(7) . . ?
C2 Co1 P1 97.66(6) . . ?
C1 Co1 P1 101.05(6) . . ?
C5 Co1 P1 134.57(8) . . ?
C3 Co1 P1 127.18(7) . . ?
C36 Co2 C22 99.74(10) . . ?
C36 Co2 C19 155.21(11) . . ?
C22 Co2 C19 66.31(9) . . ?
C36 Co2 C20 154.52(11) . . ?
C22 Co2 C20 66.78(10) . . ?
C19 Co2 C20 40.29(11) . . ?
C36 Co2 C23 117.62(10) . . ?
C22 Co2 C23 39.79(9) . . ?
C19 Co2 C23 38.81(10) . . ?
C20 Co2 C23 66.54(10) . . ?
C36 Co2 C21 116.80(10) . . ?
C22 Co2 C21 40.01(10) . . ?
C19 Co2 C21 66.44(10) . . ?
C20 Co2 C21 39.25(11) . . ?
C23 Co2 C21 66.56(9) . . ?
C36 Co2 P2 95.02(7) . . ?
C22 Co2 P2 165.23(7) . . ?
C19 Co2 P2 99.75(7) . . ?
C20 Co2 P2 99.63(7) . . ?
C23 Co2 P2 130.80(7) . . ?
C21 Co2 P2 131.37(8) . . ?
C54 Co3 C39 100.89(10) . . ?
C54 Co3 C37 154.18(10) . . ?
C39 Co3 C37 66.01(9) . . ?
C54 Co3 C41 156.81(9) . . ?
C39 Co3 C41 65.64(9) . . ?
C37 Co3 C41 39.32(5) . . ?
C54 Co3 C38 116.63(10) . . ?
C39 Co3 C38 39.42(5) . . ?
C37 Co3 C38 39.31(5) . . ?
C41 Co3 C38 65.78(10) . . ?
C54 Co3 C40 119.03(9) . . ?
C39 Co3 C40 39.01(5) . . ?
C37 Co3 C40 65.56(9) . . ?
C41 Co3 C40 38.84(5) . . ?
C38 Co3 C40 65.56(9) . . ?
C54 Co3 P3 95.62(7) . . ?
C39 Co3 P3 163.09(7) . . ?
C37 Co3 P3 100.01(7) . . ?
C41 Co3 P3 97.58(6) . . ?
C38 Co3 P3 133.37(7) . . ?
C40 Co3 P3 127.77(6) . . ?
C6 O1 P1 132.90(11) . . ?
C10 O2 P1 131.11(11) . . ?
C14 O3 P1 129.39(11) . . ?
C24 O5 P2 130.57(12) . . ?
C28 O6 P2 134.30(12) . . ?
C32 O7 P2 130.57(12) . . ?
C42 O9 P3 132.16(12) . . ?
C46 O10 P3 132.47(11) . . ?
C50 O11 P3 128.69(11) . . ?
O1 P1 O2 99.71(7) . . ?
O1 P1 O3 105.72(7) . . ?
O2 P1 O3 96.97(7) . . ?
O1 P1 Co1 108.92(5) . . ?
O2 P1 Co1 121.16(5) . . ?
O3 P1 Co1 121.44(5) . . ?
O6 P2 O7 100.37(7) . . ?
O6 P2 O5 105.43(8) . . ?
O7 P2 O5 97.27(7) . . ?
O6 P2 Co2 111.52(6) . . ?
O7 P2 Co2 119.97(5) . . ?
O5 P2 Co2 119.56(6) . . ?
O10 P3 O9 99.54(7) . . ?
O10 P3 O11 105.08(7) . . ?
O9 P3 O11 97.81(7) . . ?
O10 P3 Co3 109.13(5) . . ?
O9 P3 Co3 121.17(5) . . ?
O11 P3 Co3 121.11(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
C5 C1 C2 C3 0.5(2) . . . . ?
Co1 C1 C2 C3 61.52(15) . . . . ?
C5 C1 C2 Co1 -61.03(15) . . . . ?
C1 C2 C3 C4 -2.3(2) . . . . ?
Co1 C2 C3 C4 58.59(16) . . . . ?
C1 C2 C3 Co1 -60.85(14) . . . . ?
C2 C3 C4 C5 3.2(3) . . . . ?
Co1 C3 C4 C5 62.16(16) . . . . ?
C2 C3 C4 Co1 -58.97(15) . . . . ?
C2 C1 C5 C4 1.5(2) . . . . ?
Co1 C1 C5 C4 -58.70(16) . . . . ?
C2 C1 C5 Co1 60.19(14) . . . . ?
C3 C4 C5 C1 -2.9(3) . . . . ?
Co1 C4 C5 C1 59.41(15) . . . . ?
C3 C4 C5 Co1 -62.31(16) . . . . ?
C23 C19 C20 C21 0.3(3) . . . . ?
Co2 C19 C20 C21 61.38(15) . . . . ?
C23 C19 C20 Co2 -61.05(16) . . . . ?
C19 C20 C21 C22 -2.3(2) . . . . ?
Co2 C20 C21 C22 58.26(15) . . . . ?
C19 C20 C21 Co2 -60.58(15) . . . . ?
C20 C21 C22 C23 3.5(2) . . . . ?
Co2 C21 C22 C23 62.48(15) . . . . ?
C20 C21 C22 Co2 -59.01(15) . . . . ?
C20 C19 C23 C22 1.8(3) . . . . ?
Co2 C19 C23 C22 -58.32(15) . . . . ?
C20 C19 C23 Co2 60.14(15) . . . . ?
C21 C22 C23 C19 -3.3(3) . . . . ?
Co2 C22 C23 C19 59.13(15) . . . . ?
C21 C22 C23 Co2 -62.40(15) . . . . ?
C41 C37 C38 C39 -1.2(3) . . . . ?
Co3 C37 C38 C39 59.88(17) . . . . ?
C41 C37 C38 Co3 -61.11(16) . . . . ?
C37 C38 C39 C40 2.7(3) . . . . ?
Co3 C38 C39 C40 62.65(16) . . . . ?
C37 C38 C39 Co3 -59.95(17) . . . . ?
C38 C39 C40 C41 -3.1(3) . . . . ?
Co3 C39 C40 C41 58.71(16) . . . . ?
C38 C39 C40 Co3 -61.83(17) . . . . ?
C39 C40 C41 C37 2.3(3) . . . . ?
Co3 C40 C41 C37 60.84(16) . . . . ?
C39 C40 C41 Co3 -58.49(16) . . . . ?
C38 C37 C41 C40 -0.7(3) . . . . ?
Co3 C37 C41 C40 -62.00(16) . . . . ?
C38 C37 C41 Co3 61.30(17) . . . . ?
C9 C6 O1 P1 -47.1(2) . . . . ?
C8 C6 O1 P1 76.7(2) . . . . ?
C7 C6 O1 P1 -166.57(15) . . . . ?
C13 C10 O2 P1 -49.3(2) . . . . ?
C11 C10 O2 P1 74.5(2) . . . . ?
C12 C10 O2 P1 -167.76(13) . . . . ?
C16 C14 O3 P1 95.54(19) . . . . ?
C15 C14 O3 P1 -147.59(14) . . . . ?
C17 C14 O3 P1 -28.2(2) . . . . ?
C27 C24 O5 P2 -112.1(2) . . . . ?
C26 C24 O5 P2 12.0(3) . . . . ?
C25 C24 O5 P2 131.5(2) . . . . ?
C31 C28 O6 P2 79.6(2) . . . . ?
C29 C28 O6 P2 -162.50(18) . . . . ?
C30 C28 O6 P2 -44.7(3) . . . . ?
C35 C32 O7 P2 -49.0(2) . . . . ?
C34 C32 O7 P2 74.6(2) . . . . ?
C33 C32 O7 P2 -168.14(15) . . . . ?
C45 C42 O9 P3 54.9(2) . . . . ?
C43 C42 O9 P3 -69.5(2) . . . . ?
C44 C42 O9 P3 173.69(14) . . . . ?
C47 C46 O10 P3 -80.56(19) . . . . ?
C49 C46 O10 P3 161.73(14) . . . . ?
C48 C46 O10 P3 43.0(2) . . . . ?
C52B C50 O11 P3 8.1(4) . . . . ?
C51A C50 O11 P3 149.8(2) . . . . ?
C53A C50 O11 P3 -86.7(3) . . . . ?
C51B C50 O11 P3 132.4(3) . . . . ?
C53B C50 O11 P3 -114.5(3) . . . . ?
C52A C50 O11 P3 33.5(3) . . . . ?
C6 O1 P1 O2 -24.93(17) . . . . ?
C6 O1 P1 O3 75.21(16) . . . . ?
C6 O1 P1 Co1 -152.78(14) . . . . ?
C10 O2 P1 O1 -165.77(15) . . . . ?
C10 O2 P1 O3 86.90(16) . . . . ?
C10 O2 P1 Co1 -46.58(17) . . . . ?
C14 O3 P1 O1 76.41(15) . . . . ?
C14 O3 P1 O2 178.59(14) . . . . ?
C14 O3 P1 Co1 -48.12(15) . . . . ?
C28 O6 P2 O7 -13.3(2) . . . . ?
C28 O6 P2 O5 87.28(19) . . . . ?
C28 O6 P2 Co2 -141.49(17) . . . . ?
C32 O7 P2 O6 -165.87(16) . . . . ?
C32 O7 P2 O5 86.91(16) . . . . ?
C32 O7 P2 Co2 -43.45(17) . . . . ?
C24 O5 P2 O6 66.98(17) . . . . ?
C24 O5 P2 O7 169.89(16) . . . . ?
C24 O5 P2 Co2 -59.47(18) . . . . ?
C46 O10 P3 O9 27.65(17) . . . . ?
C46 O10 P3 O11 -73.19(17) . . . . ?
C46 O10 P3 Co3 155.52(14) . . . . ?
C42 O9 P3 O10 165.26(16) . . . . ?
C42 O9 P3 O11 -87.92(16) . . . . ?
C42 O9 P3 Co3 45.91(17) . . . . ?
C50 O11 P3 O10 -75.08(15) . . . . ?
C50 O11 P3 O9 -177.22(14) . . . . ?
C50 O11 P3 Co3 48.91(16) . . . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_AX1246
_database_code_depnum_ccdc_archive 'CCDC 1957193'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H8 Co F18 O4 P'
_chemical_formula_weight         684.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.8080(9)
_cell_length_b                   11.2727(11)
_cell_length_c                   11.4608(11)
_cell_angle_alpha                87.2767(16)
_cell_angle_beta                 86.0751(16)
_cell_angle_gamma                81.5105(16)
_cell_volume                     1122.03(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            36009
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5424
_reflns_number_gt                5134
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0296P)²+0.7573P] 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         5424
_refine_ls_number_parameters     352
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.22334(17) 0.22873(14) 0.47456(13) 0.0276(3) Uani 1 1 d . . . . .
H1 H 0.1607 0.3089 0.4600 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3079(2) 0.23082(19) 0.58589(15) 0.0414(4) Uani 1 1 d . . . . .
C3 C 0.1196(2) 0.13176(17) 0.47932(15) 0.0375(4) Uani 1 1 d . . . . .
C4 C 0.24787(17) 0.50706(12) 0.24647(13) 0.0253(3) Uani 1 1 d . . . . .
H4 H 0.3525 0.5039 0.2060 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2414(2) 0.57704(15) 0.35748(16) 0.0388(4) Uani 1 1 d . . . . .
C6 C 0.1275(2) 0.55780(15) 0.16135(16) 0.0347(3) Uani 1 1 d . . . . .
C7 C 0.30505(17) 0.11769(14) 0.10118(13) 0.0280(3) Uani 1 1 d . . . . .
H7 H 0.4175 0.1218 0.0871 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2278(2) 0.14606(16) -0.01416(15) 0.0369(4) Uani 1 1 d . . . . .
C9 C 0.2848(2) -0.00602(15) 0.15371(16) 0.0364(4) Uani 1 1 d . . . . .
C10 C 0.53152(18) 0.33741(14) 0.05265(14) 0.0302(3) Uani 1 1 d . . . . .
C11 C 0.7065(2) 0.1657(2) 0.29697(19) 0.0710(9) Uani 1 1 d D . . . .
H11 H 0.6789 0.0909 0.3259 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6719(2) 0.2743(2) 0.35179(17) 0.0681(8) Uani 1 1 d D . . . .
H12 H 0.6152 0.2863 0.4249 0.082 Uiso 1 1 calc R U . . .
C13 C 0.7329(2) 0.3627(2) 0.28330(17) 0.0573(6) Uani 1 1 d D . . . .
H13 H 0.7289 0.4445 0.3015 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8012(2) 0.30774(17) 0.18254(16) 0.0488(5) Uani 1 1 d D . . . .
H14 H 0.8487 0.3469 0.1177 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7885(2) 0.18609(17) 0.1924(2) 0.0584(6) Uani 1 1 d D . . . .
H15 H 0.8290 0.1275 0.1373 0.070 Uiso 1 1 calc R U . . .
Co1 Co 0.57183(2) 0.28889(2) 0.19399(2) 0.02337(6) Uani 1 1 d . . . . .
F1 F 0.21054(18) 0.24869(16) 0.67865(10) 0.0727(4) Uani 1 1 d . . . . .
F2 F 0.39223(19) 0.31907(14) 0.57766(11) 0.0695(4) Uani 1 1 d . . . . .
F3 F 0.40123(16) 0.13106(14) 0.60539(12) 0.0645(4) Uani 1 1 d . . . . .
F4 F 0.19723(16) 0.02281(10) 0.48779(12) 0.0560(3) Uani 1 1 d . . . . .
F5 F 0.04468(14) 0.13818(14) 0.38268(11) 0.0600(4) Uani 1 1 d . . . . .
F6 F 0.01735(16) 0.14460(14) 0.57001(12) 0.0666(4) Uani 1 1 d . . . . .
F7 F 0.10881(16) 0.57716(12) 0.42061(11) 0.0573(3) Uani 1 1 d . . . . .
F8 F 0.26259(17) 0.68968(10) 0.33463(12) 0.0583(3) Uani 1 1 d . . . . .
F9 F 0.35273(17) 0.52636(12) 0.42435(11) 0.0602(4) Uani 1 1 d . . . . .
F10 F 0.14890(16) 0.49358(11) 0.06548(10) 0.0533(3) Uani 1 1 d . . . . .
F11 F -0.01457(12) 0.55371(11) 0.20481(12) 0.0530(3) Uani 1 1 d . . . . .
F12 F 0.13951(14) 0.67098(10) 0.12915(12) 0.0524(3) Uani 1 1 d . . . . .
F13 F 0.30188(17) 0.07838(13) -0.09785(10) 0.0594(3) Uani 1 1 d . . . . .
F14 F 0.08256(14) 0.12714(14) -0.00777(12) 0.0599(3) Uani 1 1 d . . . . .
F15 F 0.22949(18) 0.25928(11) -0.04785(10) 0.0580(3) Uani 1 1 d . . . . .
F16 F 0.36375(16) -0.02803(10) 0.24844(11) 0.0517(3) Uani 1 1 d . . . . .
F17 F 0.33914(16) -0.09073(10) 0.07736(11) 0.0557(3) Uani 1 1 d . . . . .
F18 F 0.14018(14) -0.01767(11) 0.18396(12) 0.0528(3) Uani 1 1 d . . . . .
O1 O 0.33756(12) 0.20609(9) 0.38253(9) 0.0248(2) Uani 1 1 d . . . . .
O2 O 0.22156(12) 0.38971(9) 0.27990(9) 0.0244(2) Uani 1 1 d . . . . .
O3 O 0.24136(12) 0.20601(9) 0.18062(9) 0.0260(2) Uani 1 1 d . . . . .
O4 O 0.51015(16) 0.36899(13) -0.04247(11) 0.0441(3) Uani 1 1 d . . . . .
P1 P 0.35195(4) 0.27331(3) 0.25576(3) 0.02031(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.4122(17) . ?
C1 C3 1.522(2) . ?
C1 C2 1.523(2) . ?
C1 H1 1.0000 . ?
C2 F3 1.311(2) . ?
C2 F2 1.323(2) . ?
C2 F1 1.323(2) . ?
C3 F4 1.317(2) . ?
C3 F5 1.321(2) . ?
C3 F6 1.326(2) . ?
C4 O2 1.4073(17) . ?
C4 C6 1.521(2) . ?
C4 C5 1.522(2) . ?
C4 H4 1.0000 . ?
C5 F8 1.322(2) . ?
C5 F9 1.331(2) . ?
C5 F7 1.331(2) . ?
C6 F11 1.321(2) . ?
C6 F12 1.3285(19) . ?
C6 F10 1.332(2) . ?
C7 O3 1.4093(17) . ?
C7 C9 1.523(2) . ?
C7 C8 1.527(2) . ?
C7 H7 1.0000 . ?
C8 F15 1.318(2) . ?
C8 F14 1.324(2) . ?
C8 F13 1.328(2) . ?
C9 F18 1.321(2) . ?
C9 F16 1.323(2) . ?
C9 F17 1.339(2) . ?
C10 O4 1.150(2) . ?
C10 Co1 1.7281(16) . ?
C11 C15 1.3838(17) . ?
C11 C12 1.3869(17) . ?
C11 Co1 2.068(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3875(17) . ?
C12 Co1 2.0545(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3938(16) . ?
C13 Co1 2.0929(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3909(16) . ?
C14 Co1 2.0571(17) . ?
C14 H14 0.9500 . ?
C15 Co1 2.0808(19) . ?
C15 H15 0.9500 . ?
Co1 P1 2.0454(4) . ?
O1 P1 1.6123(10) . ?
O2 P1 1.6319(10) . ?
O3 P1 1.6313(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C3 109.08(13) . . ?
O1 C1 C2 106.46(13) . . ?
C3 C1 C2 112.93(13) . . ?
O1 C1 H1 109.4 . . ?
C3 C1 H1 109.4 . . ?
C2 C1 H1 109.4 . . ?
F3 C2 F2 107.09(18) . . ?
F3 C2 F1 107.97(16) . . ?
F2 C2 F1 107.68(17) . . ?
F3 C2 C1 112.53(16) . . ?
F2 C2 C1 109.98(15) . . ?
F1 C2 C1 111.38(16) . . ?
F4 C3 F5 107.11(16) . . ?
F4 C3 F6 107.73(15) . . ?
F5 C3 F6 108.41(15) . . ?
F4 C3 C1 112.46(14) . . ?
F5 C3 C1 109.91(14) . . ?
F6 C3 C1 111.05(16) . . ?
O2 C4 C6 107.34(12) . . ?
O2 C4 C5 107.56(12) . . ?
C6 C4 C5 114.19(13) . . ?
O2 C4 H4 109.2 . . ?
C6 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
F8 C5 F9 107.54(16) . . ?
F8 C5 F7 108.24(15) . . ?
F9 C5 F7 107.24(16) . . ?
F8 C5 C4 111.99(15) . . ?
F9 C5 C4 109.15(14) . . ?
F7 C5 C4 112.46(15) . . ?
F11 C6 F12 108.11(14) . . ?
F11 C6 F10 107.59(15) . . ?
F12 C6 F10 107.78(15) . . ?
F11 C6 C4 112.82(14) . . ?
F12 C6 C4 111.40(14) . . ?
F10 C6 C4 108.95(13) . . ?
O3 C7 C9 109.52(13) . . ?
O3 C7 C8 108.15(12) . . ?
C9 C7 C8 112.88(13) . . ?
O3 C7 H7 108.7 . . ?
C9 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
F15 C8 F14 107.30(15) . . ?
F15 C8 F13 107.79(16) . . ?
F14 C8 F13 107.35(15) . . ?
F15 C8 C7 110.71(13) . . ?
F14 C8 C7 113.09(15) . . ?
F13 C8 C7 110.38(14) . . ?
F18 C9 F16 107.75(16) . . ?
F18 C9 F17 107.78(14) . . ?
F16 C9 F17 107.76(14) . . ?
F18 C9 C7 113.49(14) . . ?
F16 C9 C7 109.58(14) . . ?
F17 C9 C7 110.29(15) . . ?
O4 C10 Co1 177.59(15) . . ?
C15 C11 C12 107.51(18) . . ?
C15 C11 Co1 71.00(11) . . ?
C12 C11 Co1 69.80(11) . . ?
C15 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
Co1 C11 H11 124.6 . . ?
C11 C12 C13 109.41(18) . . ?
C11 C12 Co1 70.88(11) . . ?
C13 C12 Co1 71.95(11) . . ?
C11 C12 H12 125.3 . . ?
C13 C12 H12 125.3 . . ?
Co1 C12 H12 123.5 . . ?
C12 C13 C14 106.37(16) . . ?
C12 C13 Co1 68.97(11) . . ?
C14 C13 Co1 68.99(10) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
Co1 C13 H13 126.8 . . ?
C15 C14 C13 108.82(16) . . ?
C15 C14 Co1 71.28(10) . . ?
C13 C14 Co1 71.77(10) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Co1 C14 H14 123.0 . . ?
C11 C15 C14 107.81(17) . . ?
C11 C15 Co1 70.03(11) . . ?
C14 C15 Co1 69.44(10) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Co1 C15 H15 126.0 . . ?
C10 Co1 P1 97.69(5) . . ?
C10 Co1 C12 159.92(8) . . ?
P1 Co1 C12 98.08(6) . . ?
C10 Co1 C14 97.71(7) . . ?
P1 Co1 C14 163.41(5) . . ?
C12 Co1 C14 65.58(8) . . ?
C10 Co1 C11 145.52(9) . . ?
P1 Co1 C11 103.76(6) . . ?
C12 Co1 C11 39.31(5) . . ?
C14 Co1 C11 65.84(8) . . ?
C10 Co1 C15 109.33(8) . . ?
P1 Co1 C15 138.09(6) . . ?
C12 Co1 C15 65.41(9) . . ?
C14 Co1 C15 39.28(5) . . ?
C11 Co1 C15 38.96(5) . . ?
C10 Co1 C13 120.86(8) . . ?
P1 Co1 C13 125.58(5) . . ?
C12 Co1 C13 39.08(5) . . ?
C14 Co1 C13 39.24(5) . . ?
C11 Co1 C13 65.93(9) . . ?
C15 Co1 C13 65.72(8) . . ?
C1 O1 P1 129.38(9) . . ?
C4 O2 P1 121.86(9) . . ?
C7 O3 P1 120.72(9) . . ?
O1 P1 O3 101.86(6) . . ?
O1 P1 O2 98.28(5) . . ?
O3 P1 O2 94.08(5) . . ?
O1 P1 Co1 114.94(4) . . ?
O3 P1 Co1 120.65(4) . . ?
O2 P1 Co1 122.51(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 F3 -57.08(18) . . . . ?
C3 C1 C2 F3 62.6(2) . . . . ?
O1 C1 C2 F2 62.22(19) . . . . ?
C3 C1 C2 F2 -178.11(16) . . . . ?
O1 C1 C2 F1 -178.48(15) . . . . ?
C3 C1 C2 F1 -58.8(2) . . . . ?
O1 C1 C3 F4 54.61(18) . . . . ?
C2 C1 C3 F4 -63.5(2) . . . . ?
O1 C1 C3 F5 -64.62(18) . . . . ?
C2 C1 C3 F5 177.22(15) . . . . ?
O1 C1 C3 F6 175.42(14) . . . . ?
C2 C1 C3 F6 57.3(2) . . . . ?
O2 C4 C5 F8 -178.99(14) . . . . ?
C6 C4 C5 F8 -60.0(2) . . . . ?
O2 C4 C5 F9 62.04(18) . . . . ?
C6 C4 C5 F9 -178.96(14) . . . . ?
O2 C4 C5 F7 -56.85(18) . . . . ?
C6 C4 C5 F7 62.15(19) . . . . ?
O2 C4 C6 F11 55.36(17) . . . . ?
C5 C4 C6 F11 -63.76(19) . . . . ?
O2 C4 C6 F12 177.17(13) . . . . ?
C5 C4 C6 F12 58.05(19) . . . . ?
O2 C4 C6 F10 -64.06(16) . . . . ?
C5 C4 C6 F10 176.82(14) . . . . ?
O3 C7 C8 F15 49.83(19) . . . . ?
C9 C7 C8 F15 171.17(15) . . . . ?
O3 C7 C8 F14 -70.62(18) . . . . ?
C9 C7 C8 F14 50.72(19) . . . . ?
O3 C7 C8 F13 169.10(14) . . . . ?
C9 C7 C8 F13 -69.56(19) . . . . ?
O3 C7 C9 F18 56.46(18) . . . . ?
C8 C7 C9 F18 -64.10(19) . . . . ?
O3 C7 C9 F16 -64.03(17) . . . . ?
C8 C7 C9 F16 175.42(14) . . . . ?
O3 C7 C9 F17 177.50(13) . . . . ?
C8 C7 C9 F17 56.95(19) . . . . ?
C15 C11 C12 C13 -0.7(2) . . . . ?
Co1 C11 C12 C13 -61.98(15) . . . . ?
C15 C11 C12 Co1 61.33(14) . . . . ?
C11 C12 C13 C14 2.2(2) . . . . ?
Co1 C12 C13 C14 -59.12(14) . . . . ?
C11 C12 C13 Co1 61.31(14) . . . . ?
C12 C13 C14 C15 -2.9(2) . . . . ?
Co1 C13 C14 C15 -62.02(14) . . . . ?
C12 C13 C14 Co1 59.11(14) . . . . ?
C12 C11 C15 C14 -1.2(2) . . . . ?
Co1 C11 C15 C14 59.39(13) . . . . ?
C12 C11 C15 Co1 -60.56(14) . . . . ?
C13 C14 C15 C11 2.6(2) . . . . ?
Co1 C14 C15 C11 -59.77(13) . . . . ?
C13 C14 C15 Co1 62.33(14) . . . . ?
C3 C1 O1 P1 105.15(14) . . . . ?
C2 C1 O1 P1 -132.70(12) . . . . ?
C6 C4 O2 P1 120.10(12) . . . . ?
C5 C4 O2 P1 -116.60(12) . . . . ?
C9 C7 O3 P1 104.85(13) . . . . ?
C8 C7 O3 P1 -131.76(12) . . . . ?
C1 O1 P1 O3 -83.57(13) . . . . ?
C1 O1 P1 O2 12.40(13) . . . . ?
C1 O1 P1 Co1 144.20(11) . . . . ?
C7 O3 P1 O1 -102.61(11) . . . . ?
C7 O3 P1 O2 158.04(11) . . . . ?
C7 O3 P1 Co1 26.09(12) . . . . ?
C4 O2 P1 O1 134.43(11) . . . . ?
C4 O2 P1 O3 -122.94(11) . . . . ?
C4 O2 P1 Co1 7.71(12) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_AX1106
_database_code_depnum_ccdc_archive 'CCDC 1957194'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 Co O6 P'
_chemical_formula_weight         550.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   9.3420(4)
_cell_length_b                   12.6826(6)
_cell_length_c                   22.4709(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0410(14)
_cell_angle_gamma                90
_cell_volume                     2658.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.65

_exptl_crystal_description       'part of a needle'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            47801
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5793
_reflns_number_gt                5321
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0236P)²+2.5938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5793
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
C1 C 0.1708(2) 0.51265(15) 0.15216(9) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.32419(19) 0.51895(14) 0.14234(8) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.39806(19) 0.51371(14) 0.19984(8) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.2891(2) 0.50555(15) 0.24380(9) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.3968(2) 0.77539(16) 0.23375(9) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.4499 0.7738 0.2710 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2581(2) 0.73624(15) 0.22247(9) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.2012 0.7027 0.2507 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2169(2) 0.75491(16) 0.16225(10) 0.0375(5) Uani 1 1 d . . . . .
H7 H 0.1274 0.7368 0.1429 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3316(3) 0.80520(16) 0.13575(9) 0.0381(5) Uani 1 1 d . . . . .
H8 H 0.3339 0.8270 0.0954 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4436(2) 0.81734(15) 0.18058(10) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.5345 0.8485 0.1753 0.042 Uiso 1 1 calc R U . . .
C10 C 0.71097(18) 0.45728(14) 0.08009(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.7969 0.4748 0.1067 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7542(3) 0.44519(16) 0.01689(9) 0.0380(5) Uani 1 1 d . . . . .
H11A H 0.8020 0.5104 0.0041 0.046 Uiso 1 1 calc R U . . .
H11B H 0.6678 0.4339 -0.0098 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8563(3) 0.35153(17) 0.01207(11) 0.0417(5) Uani 1 1 d . . . . .
H12A H 0.8809 0.3427 -0.0300 0.050 Uiso 1 1 calc R U . . .
H12B H 0.9461 0.3658 0.0361 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7895(2) 0.25134(16) 0.03362(9) 0.0357(5) Uani 1 1 d . . . . .
H13A H 0.8596 0.1929 0.0321 0.043 Uiso 1 1 calc R U . . .
H13B H 0.7052 0.2331 0.0071 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7434(3) 0.26431(18) 0.09693(11) 0.0464(6) Uani 1 1 d . . . . .
H14A H 0.8291 0.2750 0.1241 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6944 0.1994 0.1094 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6420(2) 0.35872(16) 0.10150(10) 0.0372(5) Uani 1 1 d . . . . .
H15A H 0.5524 0.3451 0.0772 0.045 Uiso 1 1 calc R U . . .
H15B H 0.6170 0.3680 0.1434 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7744(2) 0.74521(15) 0.05938(9) 0.0294(4) Uani 1 1 d . . . . .
H16 H 0.8367 0.6827 0.0689 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7335(2) 0.74749(16) -0.00654(9) 0.0349(4) Uani 1 1 d . . . . .
H17A H 0.6749 0.6846 -0.0172 0.042 Uiso 1 1 calc R U . . .
H17B H 0.8216 0.7444 -0.0291 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6494(3) 0.84640(18) -0.02439(10) 0.0404(5) Uani 1 1 d . . . . .
H18A H 0.6310 0.8473 -0.0682 0.048 Uiso 1 1 calc R U . . .
H18B H 0.5556 0.8450 -0.0058 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7300(3) 0.94584(17) -0.00511(10) 0.0426(5) Uani 1 1 d . . . . .
H19A H 0.6700 1.0084 -0.0151 0.051 Uiso 1 1 calc R U . . .
H19B H 0.8190 0.9514 -0.0270 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7676(3) 0.94403(16) 0.06183(10) 0.0425(5) Uani 1 1 d . . . . .
H20A H 0.8257 1.0070 0.0730 0.051 Uiso 1 1 calc R U . . .
H20B H 0.6784 0.9469 0.0837 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8509(2) 0.84537(17) 0.07989(9) 0.0371(5) Uani 1 1 d . . . . .
H21A H 0.8661 0.8439 0.1238 0.044 Uiso 1 1 calc R U . . .
H21B H 0.9461 0.8479 0.0626 0.044 Uiso 1 1 calc R U . . .
C22 C 0.74578(18) 0.62775(14) 0.23439(7) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.6479 0.6399 0.2490 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8379(2) 0.72369(15) 0.24766(9) 0.0310(4) Uani 1 1 d . . . . .
H23A H 0.7903 0.7870 0.2301 0.037 Uiso 1 1 calc R U . . .
H23B H 0.9313 0.7151 0.2294 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8624(3) 0.73859(16) 0.31488(9) 0.0377(5) Uani 1 1 d . . . . .
H24A H 0.9283 0.7987 0.3228 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7701 0.7553 0.3324 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9258(2) 0.63986(16) 0.34402(9) 0.0328(4) Uani 1 1 d . . . . .
H25A H 1.0228 0.6277 0.3297 0.039 Uiso 1 1 calc R U . . .
H25B H 0.9353 0.6501 0.3877 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8330(2) 0.54421(17) 0.33005(9) 0.0347(4) Uani 1 1 d . . . . .
H26A H 0.7393 0.5531 0.3481 0.042 Uiso 1 1 calc R U . . .
H26B H 0.8798 0.4807 0.3477 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8093(2) 0.52921(15) 0.26303(9) 0.0283(4) Uani 1 1 d . . . . .
H27A H 0.9018 0.5129 0.2455 0.034 Uiso 1 1 calc R U . . .
H27B H 0.7437 0.4690 0.2549 0.034 Uiso 1 1 calc R U . . .
Co1 Co 0.39995(2) 0.66041(2) 0.16793(2) 0.01857(7) Uani 1 1 d . . . . .
O1 O 0.15371(14) 0.50874(11) 0.21376(7) 0.0343(3) Uani 1 1 d . . . . .
O2 O 0.06784(15) 0.50954(13) 0.11841(8) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.29664(18) 0.49623(13) 0.29670(6) 0.0433(4) Uani 1 1 d . . . . .
O4 O 0.60624(13) 0.54334(10) 0.08117(5) 0.0231(3) Uani 1 1 d . . . . .
O5 O 0.64274(15) 0.73821(10) 0.09176(6) 0.0319(3) Uani 1 1 d . . . . .
O6 O 0.73497(13) 0.61004(12) 0.17055(5) 0.0312(3) Uani 1 1 d . . . . .
P1 P 0.59891(4) 0.63694(3) 0.12766(2) 0.01872(10) Uani 1 1 d . . . . .
H2 H 0.355(2) 0.4957(15) 0.1076(9) 0.019(5) Uiso 1 1 d . . . . .
H3 H 0.487(2) 0.4812(17) 0.2084(9) 0.027(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.194(2) . ?
C1 O1 1.403(2) . ?
C1 C2 1.464(3) . ?
C2 C3 1.434(3) . ?
C2 Co1 2.0018(18) . ?
C2 H2 0.90(2) . ?
C3 C4 1.459(2) . ?
C3 Co1 1.9944(18) . ?
C3 H3 0.94(2) . ?
C4 O3 1.193(2) . ?
C4 O1 1.402(2) . ?
C5 C6 1.398(3) . ?
C5 C9 1.399(3) . ?
C5 Co1 2.0783(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(3) . ?
C6 Co1 2.0872(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(3) . ?
C7 Co1 2.0867(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 Co1 2.062(2) . ?
C8 H8 0.9500 . ?
C9 Co1 2.0484(19) . ?
C9 H9 0.9500 . ?
C10 O4 1.467(2) . ?
C10 C15 1.497(3) . ?
C10 C11 1.505(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O5 1.464(2) . ?
C16 C17 1.510(3) . ?
C16 C21 1.517(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.523(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O6 1.450(2) . ?
C22 C23 1.511(3) . ?
C22 C27 1.512(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Co1 P1 2.1308(5) . ?
O4 P1 1.5853(12) . ?
O5 P1 1.5821(13) . ?
O6 P1 1.5909(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
O2 C1 O1 119.72(18) . . ?
O2 C1 C2 132.0(2) . . ?
O1 C1 C2 108.32(16) . . ?
C3 C2 C1 106.85(16) . . ?
C3 C2 Co1 68.70(10) . . ?
C1 C2 Co1 109.86(13) . . ?
C3 C2 H2 127.5(13) . . ?
C1 C2 H2 118.3(12) . . ?
Co1 C2 H2 114.9(13) . . ?
C2 C3 C4 107.08(16) . . ?
C2 C3 Co1 69.25(10) . . ?
C4 C3 Co1 109.23(12) . . ?
C2 C3 H3 125.6(12) . . ?
C4 C3 H3 118.2(12) . . ?
Co1 C3 H3 117.3(13) . . ?
O3 C4 O1 119.09(17) . . ?
O3 C4 C3 132.5(2) . . ?
O1 C4 C3 108.42(16) . . ?
C6 C5 C9 108.01(19) . . ?
C6 C5 Co1 70.73(11) . . ?
C9 C5 Co1 69.03(11) . . ?
C6 C5 H5 126.0 . . ?
C9 C5 H5 126.0 . . ?
Co1 C5 H5 125.8 . . ?
C5 C6 C7 108.53(18) . . ?
C5 C6 Co1 70.04(11) . . ?
C7 C6 Co1 70.28(11) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Co1 C6 H6 125.5 . . ?
C8 C7 C6 107.94(19) . . ?
C8 C7 Co1 69.26(11) . . ?
C6 C7 Co1 70.32(11) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Co1 C7 H7 126.0 . . ?
C7 C8 C9 107.33(18) . . ?
C7 C8 Co1 71.12(11) . . ?
C9 C8 Co1 69.24(11) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Co1 C8 H8 124.9 . . ?
C5 C9 C8 108.19(18) . . ?
C5 C9 Co1 71.34(11) . . ?
C8 C9 Co1 70.30(11) . . ?
C5 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Co1 C9 H9 124.1 . . ?
O4 C10 C15 108.50(14) . . ?
O4 C10 C11 107.69(14) . . ?
C15 C10 C11 111.08(16) . . ?
O4 C10 H10 109.8 . . ?
C15 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C10 C11 C12 110.20(18) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.16(18) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 110.67(18) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.76(18) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C10 C15 C14 110.63(17) . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O5 C16 C17 108.26(16) . . ?
O5 C16 C21 107.11(15) . . ?
C17 C16 C21 111.85(16) . . ?
O5 C16 H16 109.9 . . ?
C17 C16 H16 109.9 . . ?
C21 C16 H16 109.9 . . ?
C16 C17 C18 111.98(17) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.54(19) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 110.67(17) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 111.34(18) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C16 112.52(18) . . ?
C20 C21 H21A 109.1 . . ?
C16 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C16 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
O6 C22 C23 109.20(15) . . ?
O6 C22 C27 107.34(14) . . ?
C23 C22 C27 112.03(14) . . ?
O6 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C27 C22 H22 109.4 . . ?
C22 C23 C24 110.41(16) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.04(17) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.41(16) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.92(16) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C22 C27 C26 110.54(15) . . ?
C22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C3 Co1 C2 42.05(7) . . ?
C3 Co1 C9 149.55(9) . . ?
C2 Co1 C9 167.27(8) . . ?
C3 Co1 C8 161.48(9) . . ?
C2 Co1 C8 126.81(8) . . ?
C9 Co1 C8 40.46(9) . . ?
C3 Co1 C5 113.45(8) . . ?
C2 Co1 C5 144.60(8) . . ?
C9 Co1 C5 39.63(8) . . ?
C8 Co1 C5 66.98(8) . . ?
C3 Co1 C7 122.34(8) . . ?
C2 Co1 C7 102.77(8) . . ?
C9 Co1 C7 66.86(8) . . ?
C8 Co1 C7 39.62(9) . . ?
C5 Co1 C7 66.29(8) . . ?
C3 Co1 C6 101.58(7) . . ?
C2 Co1 C6 110.84(8) . . ?
C9 Co1 C6 66.35(8) . . ?
C8 Co1 C6 66.50(8) . . ?
C5 Co1 C6 39.23(8) . . ?
C7 Co1 C6 39.40(8) . . ?
C3 Co1 P1 92.69(5) . . ?
C2 Co1 P1 93.20(5) . . ?
C9 Co1 P1 91.31(6) . . ?
C8 Co1 P1 103.66(7) . . ?
C5 Co1 P1 116.48(6) . . ?
C7 Co1 P1 141.70(7) . . ?
C6 Co1 P1 155.39(6) . . ?
C4 O1 C1 109.20(14) . . ?
C10 O4 P1 128.33(10) . . ?
C16 O5 P1 123.33(12) . . ?
C22 O6 P1 125.27(11) . . ?
O5 P1 O4 104.50(7) . . ?
O5 P1 O6 105.24(8) . . ?
O4 P1 O6 100.23(7) . . ?
O5 P1 Co1 111.00(5) . . ?
O4 P1 Co1 116.98(5) . . ?
O6 P1 Co1 117.36(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
O2 C1 C2 C3 -176.5(2) . . . . ?
O1 C1 C2 C3 2.6(2) . . . . ?
O2 C1 C2 Co1 110.6(2) . . . . ?
O1 C1 C2 Co1 -70.26(16) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
Co1 C2 C3 C4 104.60(13) . . . . ?
C1 C2 C3 Co1 -105.24(14) . . . . ?
C2 C3 C4 O3 177.5(2) . . . . ?
Co1 C3 C4 O3 -109.0(2) . . . . ?
C2 C3 C4 O1 -1.6(2) . . . . ?
Co1 C3 C4 O1 71.85(16) . . . . ?
C9 C5 C6 C7 -0.8(2) . . . . ?
Co1 C5 C6 C7 -59.97(13) . . . . ?
C9 C5 C6 Co1 59.19(13) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
Co1 C6 C7 C8 -59.26(14) . . . . ?
C5 C6 C7 Co1 59.83(13) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
Co1 C7 C8 C9 -60.05(13) . . . . ?
C6 C7 C8 Co1 59.93(13) . . . . ?
C6 C5 C9 C8 0.7(2) . . . . ?
Co1 C5 C9 C8 60.96(13) . . . . ?
C6 C5 C9 Co1 -60.25(13) . . . . ?
C7 C8 C9 C5 -0.4(2) . . . . ?
Co1 C8 C9 C5 -61.62(13) . . . . ?
C7 C8 C9 Co1 61.26(14) . . . . ?
O4 C10 C11 C12 -176.32(16) . . . . ?
C15 C10 C11 C12 -57.6(2) . . . . ?
C10 C11 C12 C13 56.9(3) . . . . ?
C11 C12 C13 C14 -56.1(3) . . . . ?
C12 C13 C14 C15 55.6(3) . . . . ?
O4 C10 C15 C14 175.85(17) . . . . ?
C11 C10 C15 C14 57.7(2) . . . . ?
C13 C14 C15 C10 -56.4(3) . . . . ?
O5 C16 C17 C18 65.0(2) . . . . ?
C21 C16 C17 C18 -52.8(2) . . . . ?
C16 C17 C18 C19 54.9(2) . . . . ?
C17 C18 C19 C20 -55.7(3) . . . . ?
C18 C19 C20 C21 55.2(3) . . . . ?
C19 C20 C21 C16 -54.0(2) . . . . ?
O5 C16 C21 C20 -65.8(2) . . . . ?
C17 C16 C21 C20 52.7(2) . . . . ?
O6 C22 C23 C24 -174.91(15) . . . . ?
C27 C22 C23 C24 -56.1(2) . . . . ?
C22 C23 C24 C25 55.2(2) . . . . ?
C23 C24 C25 C26 -55.7(2) . . . . ?
C24 C25 C26 C27 56.0(2) . . . . ?
O6 C22 C27 C26 176.38(14) . . . . ?
C23 C22 C27 C26 56.5(2) . . . . ?
C25 C26 C27 C22 -55.8(2) . . . . ?
O3 C4 O1 C1 -175.98(18) . . . . ?
C3 C4 O1 C1 3.3(2) . . . . ?
O2 C1 O1 C4 175.61(19) . . . . ?
C2 C1 O1 C4 -3.7(2) . . . . ?
C15 C10 O4 P1 104.19(17) . . . . ?
C11 C10 O4 P1 -135.50(15) . . . . ?
C17 C16 O5 P1 111.03(16) . . . . ?
C21 C16 O5 P1 -128.19(15) . . . . ?
C23 C22 O6 P1 -103.92(16) . . . . ?
C27 C22 O6 P1 134.43(14) . . . . ?
C16 O5 P1 O4 -53.03(16) . . . . ?
C16 O5 P1 O6 52.07(16) . . . . ?
C16 O5 P1 Co1 -179.99(13) . . . . ?
C10 O4 P1 O5 109.17(15) . . . . ?
C10 O4 P1 O6 0.36(15) . . . . ?
C10 O4 P1 Co1 -127.67(13) . . . . ?
C22 O6 P1 O5 106.26(15) . . . . ?
C22 O6 P1 O4 -145.50(15) . . . . ?
C22 O6 P1 Co1 -17.74(17) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_AX1168
_database_code_depnum_ccdc_archive 'CCDC 1957195'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Co O6 P'
_chemical_formula_weight         514.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9250(2)
_cell_length_b                   12.6105(2)
_cell_length_c                   20.1341(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.5611(5)
_cell_angle_gamma                90
_cell_volume                     2684.77(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            60158
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7145
_reflns_number_gt                6438
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0383P)²+0.8464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7145
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.64747(12) 0.20531(9) 0.88759(6) 0.0282(2) Uani 1 1 d . . . . .
C2 C 0.67984(11) 0.31368(9) 0.87218(6) 0.0236(2) Uani 1 1 d . . . . .
C3 C 0.69435(10) 0.37389(9) 0.93417(6) 0.0222(2) Uani 1 1 d . . . . .
C4 C 0.67146(11) 0.30058(9) 0.98603(6) 0.0250(2) Uani 1 1 d . . . . .
C5 C 0.35525(12) 0.38800(14) 0.79920(8) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.3393 0.3869 0.7506 0.053 Uiso 1 1 calc R U . . .
C6 C 0.38069(12) 0.30081(11) 0.84255(8) 0.0392(3) Uani 1 1 d . . . . .
H6 H 0.3855 0.2292 0.8287 0.047 Uiso 1 1 calc R U . . .
C7 C 0.39819(11) 0.33649(11) 0.91059(7) 0.0349(3) Uani 1 1 d . . . . .
H7 H 0.4173 0.2931 0.9504 0.042 Uiso 1 1 calc R U . . .
C8 C 0.38244(12) 0.44763(12) 0.90949(8) 0.0381(3) Uani 1 1 d . . . . .
H8 H 0.3878 0.4925 0.9480 0.046 Uiso 1 1 calc R U . . .
C9 C 0.35745(12) 0.47909(12) 0.84074(9) 0.0437(4) Uani 1 1 d . . . . .
H9 H 0.3441 0.5500 0.8245 0.052 Uiso 1 1 calc R U . . .
C10 C 0.83893(10) 0.59445(9) 0.80950(6) 0.0226(2) Uani 1 1 d . . . . .
H10A H 0.8045 0.6673 0.8022 0.027 Uiso 1 1 calc R U . . .
H10B H 0.8416 0.5646 0.7644 0.027 Uiso 1 1 calc R U . . .
C11 C 0.97171(11) 0.59727(9) 0.85666(6) 0.0255(2) Uani 1 1 d . . . . .
C12 C 1.05222(12) 0.66231(13) 0.81920(7) 0.0404(3) Uani 1 1 d . . . . .
H12A H 1.0554 0.6262 0.7766 0.061 Uiso 1 1 calc R U . . .
H12B H 1.1381 0.6696 0.8486 0.061 Uiso 1 1 calc R U . . .
H12C H 1.0146 0.7328 0.8084 0.061 Uiso 1 1 calc R U . . .
C13 C 1.02444(12) 0.48515(12) 0.86978(8) 0.0409(3) Uani 1 1 d . . . . .
H13A H 0.9710 0.4436 0.8926 0.061 Uiso 1 1 calc R U . . .
H13B H 1.1108 0.4881 0.8992 0.061 Uiso 1 1 calc R U . . .
H13C H 1.0254 0.4516 0.8260 0.061 Uiso 1 1 calc R U . . .
C14 C 0.97014(13) 0.65062(13) 0.92448(7) 0.0381(3) Uani 1 1 d . . . . .
H14A H 0.9366 0.7227 0.9156 0.057 Uiso 1 1 calc R U . . .
H14B H 1.0564 0.6536 0.9539 0.057 Uiso 1 1 calc R U . . .
H14C H 0.9164 0.6097 0.9475 0.057 Uiso 1 1 calc R U . . .
C15 C 0.58524(11) 0.70279(8) 0.88286(6) 0.0238(2) Uani 1 1 d . . . . .
H15A H 0.6713 0.6883 0.9117 0.029 Uiso 1 1 calc R U . . .
H15B H 0.5233 0.6774 0.9076 0.029 Uiso 1 1 calc R U . . .
C16 C 0.56835(11) 0.82165(9) 0.86933(6) 0.0252(2) Uani 1 1 d . . . . .
C17 C 0.59065(15) 0.87640(10) 0.93933(7) 0.0372(3) Uani 1 1 d . . . . .
H17A H 0.5875 0.9535 0.9329 0.056 Uiso 1 1 calc R U . . .
H17B H 0.6738 0.8561 0.9680 0.056 Uiso 1 1 calc R U . . .
H17C H 0.5249 0.8546 0.9618 0.056 Uiso 1 1 calc R U . . .
C18 C 0.43474(13) 0.84509(11) 0.82721(7) 0.0363(3) Uani 1 1 d . . . . .
H18A H 0.4200 0.8092 0.7827 0.054 Uiso 1 1 calc R U . . .
H18B H 0.4244 0.9217 0.8200 0.054 Uiso 1 1 calc R U . . .
H18C H 0.3737 0.8194 0.8518 0.054 Uiso 1 1 calc R U . . .
C19 C 0.66474(14) 0.86132(10) 0.83179(8) 0.0362(3) Uani 1 1 d . . . . .
H19A H 0.6496 0.8267 0.7869 0.054 Uiso 1 1 calc R U . . .
H19B H 0.7503 0.8445 0.8589 0.054 Uiso 1 1 calc R U . . .
H19C H 0.6561 0.9383 0.8255 0.054 Uiso 1 1 calc R U . . .
C20 C 0.58088(12) 0.58705(10) 0.68281(6) 0.0287(2) Uani 1 1 d . . . . .
H20A H 0.6569 0.5717 0.6661 0.034 Uiso 1 1 calc R U . . .
H20B H 0.5903 0.6590 0.7031 0.034 Uiso 1 1 calc R U . . .
C21 C 0.46404(12) 0.58324(10) 0.62314(6) 0.0285(2) Uani 1 1 d . . . . .
C22 C 0.44678(18) 0.47365(12) 0.59170(8) 0.0482(4) Uani 1 1 d . . . . .
H22A H 0.5222 0.4542 0.5765 0.072 Uiso 1 1 calc R U . . .
H22B H 0.3728 0.4733 0.5523 0.072 Uiso 1 1 calc R U . . .
H22C H 0.4342 0.4224 0.6259 0.072 Uiso 1 1 calc R U . . .
C23 C 0.34787(15) 0.61440(17) 0.64732(9) 0.0551(5) Uani 1 1 d . . . . .
H23A H 0.2731 0.6125 0.6084 0.083 Uiso 1 1 calc R U . . .
H23B H 0.3591 0.6862 0.6665 0.083 Uiso 1 1 calc R U . . .
H23C H 0.3366 0.5645 0.6826 0.083 Uiso 1 1 calc R U . . .
C24 C 0.48576(17) 0.66386(13) 0.57049(7) 0.0478(4) Uani 1 1 d . . . . .
H24A H 0.5639 0.6463 0.5574 0.072 Uiso 1 1 calc R U . . .
H24B H 0.4929 0.7351 0.5906 0.072 Uiso 1 1 calc R U . . .
H24C H 0.4144 0.6618 0.5297 0.072 Uiso 1 1 calc R U . . .
Co1 Co 0.53052(2) 0.40762(2) 0.86649(2) 0.01808(5) Uani 1 1 d . . . . .
O1 O 0.63938(8) 0.20104(6) 0.95577(4) 0.02887(18) Uani 1 1 d . . . . .
O2 O 0.62935(11) 0.12655(7) 0.85328(5) 0.0418(2) Uani 1 1 d . . . . .
O3 O 0.67653(9) 0.31217(8) 1.04581(4) 0.0342(2) Uani 1 1 d . . . . .
O4 O 0.75807(7) 0.52949(6) 0.84029(4) 0.02381(16) Uani 1 1 d . . . . .
O5 O 0.56621(8) 0.64804(6) 0.81775(4) 0.02250(15) Uani 1 1 d . . . . .
O6 O 0.57056(8) 0.50982(6) 0.73469(4) 0.02485(16) Uani 1 1 d . . . . .
P1 P 0.60806(2) 0.52690(2) 0.81520(2) 0.01831(6) Uani 1 1 d . . . . .
H2 H 0.7259(13) 0.3234(11) 0.8395(7) 0.025(3) Uiso 1 1 d . . . . .
H3 H 0.7494(14) 0.4296(12) 0.9487(8) 0.030(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.1974(15) . ?
C1 O1 1.3985(14) . ?
C1 C2 1.4644(16) . ?
C2 C3 1.4352(16) . ?
C2 Co1 1.9959(11) . ?
C2 H2 0.932(14) . ?
C3 C4 1.4626(15) . ?
C3 Co1 2.0036(11) . ?
C3 H3 0.923(16) . ?
C4 O3 1.1998(14) . ?
C4 O1 1.4008(14) . ?
C5 C6 1.388(2) . ?
C5 C9 1.418(2) . ?
C5 Co1 2.0638(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(2) . ?
C6 Co1 2.0807(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(2) . ?
C7 Co1 2.0805(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(2) . ?
C8 Co1 2.0798(12) . ?
C8 H8 0.9500 . ?
C9 Co1 2.0405(13) . ?
C9 H9 0.9500 . ?
C10 O4 1.4530(12) . ?
C10 C11 1.5214(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.5245(18) . ?
C11 C14 1.5261(17) . ?
C11 C12 1.5326(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 O5 1.4496(13) . ?
C15 C16 1.5263(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.5214(17) . ?
C16 C19 1.5267(17) . ?
C16 C17 1.5331(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O6 1.4531(13) . ?
C20 C21 1.5178(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5121(19) . ?
C21 C23 1.5208(19) . ?
C21 C24 1.5298(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Co1 P1 2.1181(3) . ?
O4 P1 1.5893(8) . ?
O5 P1 1.5991(8) . ?
O6 P1 1.5837(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 119.48(11) . . ?
O2 C1 C2 131.72(11) . . ?
O1 C1 C2 108.79(10) . . ?
C3 C2 C1 106.81(10) . . ?
C3 C2 Co1 69.26(6) . . ?
C1 C2 Co1 109.19(8) . . ?
C3 C2 H2 125.7(9) . . ?
C1 C2 H2 118.3(9) . . ?
Co1 C2 H2 117.4(9) . . ?
C2 C3 C4 106.57(10) . . ?
C2 C3 Co1 68.68(6) . . ?
C4 C3 Co1 109.63(8) . . ?
C2 C3 H3 126.8(9) . . ?
C4 C3 H3 118.0(9) . . ?
Co1 C3 H3 117.0(9) . . ?
O3 C4 O1 119.28(10) . . ?
O3 C4 C3 131.77(11) . . ?
O1 C4 C3 108.95(9) . . ?
C6 C5 C9 107.45(13) . . ?
C6 C5 Co1 71.10(8) . . ?
C9 C5 Co1 68.91(8) . . ?
C6 C5 H5 126.3 . . ?
C9 C5 H5 126.3 . . ?
Co1 C5 H5 125.3 . . ?
C5 C6 C7 108.38(13) . . ?
C5 C6 Co1 69.78(7) . . ?
C7 C6 Co1 70.21(7) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Co1 C6 H6 125.8 . . ?
C6 C7 C8 108.41(12) . . ?
C6 C7 Co1 70.23(7) . . ?
C8 C7 Co1 70.14(7) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Co1 C7 H7 125.4 . . ?
C9 C8 C7 106.84(13) . . ?
C9 C8 Co1 68.64(7) . . ?
C7 C8 Co1 70.19(7) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
Co1 C8 H8 126.1 . . ?
C8 C9 C5 108.91(13) . . ?
C8 C9 Co1 71.67(7) . . ?
C5 C9 Co1 70.68(8) . . ?
C8 C9 H9 125.5 . . ?
C5 C9 H9 125.5 . . ?
Co1 C9 H9 123.7 . . ?
O4 C10 C11 109.48(9) . . ?
O4 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C13 110.24(10) . . ?
C10 C11 C14 110.20(10) . . ?
C13 C11 C14 110.04(11) . . ?
C10 C11 C12 106.28(10) . . ?
C13 C11 C12 110.06(11) . . ?
C14 C11 C12 109.96(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 108.84(9) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C18 C16 C15 110.26(10) . . ?
C18 C16 C19 110.18(11) . . ?
C15 C16 C19 110.04(10) . . ?
C18 C16 C17 109.47(11) . . ?
C15 C16 C17 107.10(9) . . ?
C19 C16 C17 109.73(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C21 110.23(10) . . ?
O6 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
O6 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.60(11) . . ?
C22 C21 C23 110.11(14) . . ?
C20 C21 C23 110.00(11) . . ?
C22 C21 C24 110.00(11) . . ?
C20 C21 C24 106.34(11) . . ?
C23 C21 C24 109.72(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 Co1 C3 42.06(5) . . ?
C2 Co1 C9 165.59(6) . . ?
C3 Co1 C9 151.50(6) . . ?
C2 Co1 C5 125.21(6) . . ?
C3 Co1 C5 160.69(6) . . ?
C9 Co1 C5 40.41(7) . . ?
C2 Co1 C8 146.12(6) . . ?
C3 Co1 C8 115.07(5) . . ?
C9 Co1 C8 39.69(6) . . ?
C5 Co1 C8 67.17(6) . . ?
C2 Co1 C7 111.42(5) . . ?
C3 Co1 C7 102.48(5) . . ?
C9 Co1 C7 66.42(5) . . ?
C5 Co1 C7 66.35(6) . . ?
C8 Co1 C7 39.67(6) . . ?
C2 Co1 C6 102.30(5) . . ?
C3 Co1 C6 122.43(6) . . ?
C9 Co1 C6 66.57(6) . . ?
C5 Co1 C6 39.13(6) . . ?
C8 Co1 C6 66.70(5) . . ?
C7 Co1 C6 39.57(6) . . ?
C2 Co1 P1 91.61(3) . . ?
C3 Co1 P1 94.81(3) . . ?
C9 Co1 P1 91.21(4) . . ?
C5 Co1 P1 100.59(4) . . ?
C8 Co1 P1 118.62(4) . . ?
C7 Co1 P1 156.96(4) . . ?
C6 Co1 P1 137.27(5) . . ?
C1 O1 C4 108.78(9) . . ?
C10 O4 P1 124.40(7) . . ?
C15 O5 P1 120.46(7) . . ?
C20 O6 P1 126.71(7) . . ?
O6 P1 O4 107.99(5) . . ?
O6 P1 O5 99.22(4) . . ?
O4 P1 O5 104.51(4) . . ?
O6 P1 Co1 111.73(3) . . ?
O4 P1 Co1 111.50(3) . . ?
O5 P1 Co1 120.67(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -177.93(14) . . . . ?
O1 C1 C2 C3 1.54(13) . . . . ?
O2 C1 C2 Co1 108.72(15) . . . . ?
O1 C1 C2 Co1 -71.81(11) . . . . ?
C1 C2 C3 C4 0.44(12) . . . . ?
Co1 C2 C3 C4 105.08(8) . . . . ?
C1 C2 C3 Co1 -104.64(9) . . . . ?
C2 C3 C4 O3 177.23(12) . . . . ?
Co1 C3 C4 O3 -110.03(13) . . . . ?
C2 C3 C4 O1 -2.27(12) . . . . ?
Co1 C3 C4 O1 70.47(10) . . . . ?
C9 C5 C6 C7 0.24(14) . . . . ?
Co1 C5 C6 C7 59.82(9) . . . . ?
C9 C5 C6 Co1 -59.58(9) . . . . ?
C5 C6 C7 C8 0.44(14) . . . . ?
Co1 C6 C7 C8 59.99(8) . . . . ?
C5 C6 C7 Co1 -59.55(9) . . . . ?
C6 C7 C8 C9 -0.94(14) . . . . ?
Co1 C7 C8 C9 59.10(8) . . . . ?
C6 C7 C8 Co1 -60.05(8) . . . . ?
C7 C8 C9 C5 1.09(14) . . . . ?
Co1 C8 C9 C5 61.19(9) . . . . ?
C7 C8 C9 Co1 -60.10(8) . . . . ?
C6 C5 C9 C8 -0.83(15) . . . . ?
Co1 C5 C9 C8 -61.81(9) . . . . ?
C6 C5 C9 Co1 60.97(9) . . . . ?
O4 C10 C11 C13 58.03(13) . . . . ?
O4 C10 C11 C14 -63.62(12) . . . . ?
O4 C10 C11 C12 177.27(10) . . . . ?
O5 C15 C16 C18 61.57(12) . . . . ?
O5 C15 C16 C19 -60.17(13) . . . . ?
O5 C15 C16 C17 -179.39(10) . . . . ?
O6 C20 C21 C22 -58.62(14) . . . . ?
O6 C20 C21 C23 63.24(15) . . . . ?
O6 C20 C21 C24 -178.02(11) . . . . ?
O2 C1 O1 C4 176.55(12) . . . . ?
C2 C1 O1 C4 -2.99(13) . . . . ?
O3 C4 O1 C1 -176.29(10) . . . . ?
C3 C4 O1 C1 3.28(12) . . . . ?
C11 C10 O4 P1 166.28(8) . . . . ?
C16 C15 O5 P1 165.95(7) . . . . ?
C21 C20 O6 P1 -137.82(9) . . . . ?
C20 O6 P1 O4 -72.43(10) . . . . ?
C20 O6 P1 O5 36.21(10) . . . . ?
C20 O6 P1 Co1 164.60(8) . . . . ?
C10 O4 P1 O6 49.85(9) . . . . ?
C10 O4 P1 O5 -55.10(9) . . . . ?
C10 O4 P1 Co1 172.97(7) . . . . ?
C15 O5 P1 O6 -178.42(8) . . . . ?
C15 O5 P1 O4 -66.99(8) . . . . ?
C15 O5 P1 Co1 59.42(8) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_AX1652
_database_code_depnum_ccdc_archive 'CCDC 1957196'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H34 Co N2 O6 P'
_chemical_formula_weight         500.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   17.748(2)
_cell_length_b                   8.4442(11)
_cell_length_c                   16.239(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.117(2)
_cell_angle_gamma                90
_cell_volume                     2433.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.47

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            35770
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5865
_reflns_number_gt                5035
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0380P)²+0.8953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5865
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70903(8) 0.28237(16) 0.85293(8) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.71273(8) 0.43454(16) 0.89131(8) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.61204(8) 0.29672(17) 0.94910(8) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.62371(8) 0.05071(17) 0.86455(9) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.56568(9) -0.03464(19) 0.91301(10) 0.0292(3) Uani 1 1 d . . . . .
H5A H 0.5170 0.0189 0.9062 0.044 Uiso 1 1 calc R U . . .
H5B H 0.5807 -0.0348 0.9714 0.044 Uiso 1 1 calc R U . . .
H5C H 0.5613 -0.1440 0.8933 0.044 Uiso 1 1 calc R U . . .
C6 C 0.64921(9) 0.56097(17) 1.00848(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.59556(10) 0.5450(2) 1.07807(10) 0.0307(4) Uani 1 1 d . . . . .
H7A H 0.6146 0.4653 1.1171 0.046 Uiso 1 1 calc R U . . .
H7B H 0.5461 0.5122 1.0564 0.046 Uiso 1 1 calc R U . . .
H7C H 0.5909 0.6471 1.1062 0.046 Uiso 1 1 calc R U . . .
C8 C 0.60622(8) 0.62177(19) 0.73895(10) 0.0254(3) Uani 1 1 d . . . . .
H8 H 0.6037 0.7272 0.7591 0.030 Uiso 1 1 calc R U . . .
C9 C 0.64536(8) 0.56966(18) 0.66925(9) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.6755 0.6344 0.6352 0.028 Uiso 1 1 calc R U . . .
C10 C 0.63246(9) 0.4042(2) 0.65807(10) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.6512 0.3403 0.6149 0.033 Uiso 1 1 calc R U . . .
C11 C 0.58721(9) 0.3538(2) 0.72216(10) 0.0304(4) Uani 1 1 d . . . . .
H11 H 0.5699 0.2486 0.7304 0.037 Uiso 1 1 calc R U . . .
C12 C 0.57125(8) 0.4862(2) 0.77317(10) 0.0291(3) Uani 1 1 d . . . . .
H12 H 0.5422 0.4843 0.8217 0.035 Uiso 1 1 calc R U . . .
C13 C 0.93730(8) 0.41801(18) 0.81250(9) 0.0225(3) Uani 1 1 d . . . . .
H13 H 0.9540 0.4837 0.7650 0.027 Uiso 1 1 calc R U . . .
C14 C 0.96091(10) 0.2490(2) 0.80009(13) 0.0404(4) Uani 1 1 d . . . . .
H14A H 0.9434 0.1844 0.8461 0.061 Uiso 1 1 calc R U . . .
H14B H 1.0160 0.2432 0.7977 0.061 Uiso 1 1 calc R U . . .
H14C H 0.9388 0.2091 0.7484 0.061 Uiso 1 1 calc R U . . .
C15 C 0.96794(10) 0.4873(3) 0.89173(11) 0.0396(4) Uani 1 1 d . . . . .
H15A H 0.9517 0.5978 0.8963 0.059 Uiso 1 1 calc R U . . .
H15B H 1.0231 0.4826 0.8921 0.059 Uiso 1 1 calc R U . . .
H15C H 0.9489 0.4265 0.9384 0.059 Uiso 1 1 calc R U . . .
C16 C 0.82947(9) 0.4296(2) 0.58363(9) 0.0291(3) Uani 1 1 d . . . . .
H16 H 0.7845 0.4999 0.5761 0.035 Uiso 1 1 calc R U . . .
C17 C 0.89895(13) 0.5134(3) 0.55501(12) 0.0542(6) Uani 1 1 d . . . . .
H17A H 0.9042 0.6147 0.5840 0.081 Uiso 1 1 calc R U . . .
H17B H 0.8946 0.5326 0.4956 0.081 Uiso 1 1 calc R U . . .
H17C H 0.9433 0.4475 0.5668 0.081 Uiso 1 1 calc R U . . .
C18 C 0.81630(13) 0.2749(3) 0.53911(12) 0.0506(5) Uani 1 1 d . . . . .
H18A H 0.8594 0.2045 0.5490 0.076 Uiso 1 1 calc R U . . .
H18B H 0.8104 0.2949 0.4799 0.076 Uiso 1 1 calc R U . . .
H18C H 0.7705 0.2247 0.5596 0.076 Uiso 1 1 calc R U . . .
C19 C 0.79555(9) 0.80034(17) 0.75503(10) 0.0255(3) Uani 1 1 d . . . . .
H19 H 0.7407 0.7802 0.7631 0.031 Uiso 1 1 calc R U . . .
C20 C 0.83214(12) 0.8418(2) 0.83660(12) 0.0399(4) Uani 1 1 d . . . . .
H20A H 0.8234 0.7564 0.8761 0.060 Uiso 1 1 calc R U . . .
H20B H 0.8104 0.9405 0.8573 0.060 Uiso 1 1 calc R U . . .
H20C H 0.8865 0.8557 0.8295 0.060 Uiso 1 1 calc R U . . .
C21 C 0.80447(11) 0.9272(2) 0.69053(12) 0.0354(4) Uani 1 1 d . . . . .
H21A H 0.8581 0.9512 0.6844 0.053 Uiso 1 1 calc R U . . .
H21B H 0.7778 1.0230 0.7075 0.053 Uiso 1 1 calc R U . . .
H21C H 0.7833 0.8897 0.6378 0.053 Uiso 1 1 calc R U . . .
Co1 Co 0.68689(2) 0.44927(2) 0.77159(2) 0.01606(6) Uani 1 1 d . . . . .
N1 N 0.64665(7) 0.20155(14) 0.89042(7) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.65376(7) 0.43762(14) 0.95145(7) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.55651(6) 0.26553(13) 0.98763(6) 0.0259(2) Uani 1 1 d . . . . .
O2 O 0.85536(5) 0.42240(13) 0.81711(6) 0.0218(2) Uani 1 1 d . . . . .
O3 O 0.83958(6) 0.38960(12) 0.66980(6) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.83051(6) 0.65714(12) 0.72206(6) 0.0230(2) Uani 1 1 d . . . . .
O5 O 0.69059(7) 0.67381(14) 1.00097(7) 0.0342(3) Uani 1 1 d . . . . .
O6 O 0.65298(7) -0.00493(13) 0.80438(7) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.80156(2) 0.48283(4) 0.74393(2) 0.01687(8) Uani 1 1 d . . . . .
H2 H 0.7578(9) 0.4835(19) 0.9104(10) 0.015(4) Uiso 1 1 d . . . . .
H1 H 0.7506(10) 0.214(2) 0.8419(10) 0.022(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4291(19) . ?
C1 N1 1.4452(17) . ?
C1 Co1 1.9660(14) . ?
C1 H1 0.956(17) . ?
C2 N2 1.4455(17) . ?
C2 Co1 1.9926(14) . ?
C2 H2 0.948(17) . ?
C3 O1 1.2066(17) . ?
C3 N1 1.3978(18) . ?
C3 N2 1.4016(18) . ?
C4 O6 1.2103(18) . ?
C4 N1 1.3993(18) . ?
C4 C5 1.494(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O5 1.2107(19) . ?
C6 N2 1.3971(18) . ?
C6 C7 1.498(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.410(2) . ?
C8 C12 1.420(2) . ?
C8 Co1 2.1030(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(2) . ?
C9 Co1 2.0713(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 Co1 2.0991(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(2) . ?
C11 Co1 2.0901(15) . ?
C11 H11 0.9500 . ?
C12 Co1 2.0765(15) . ?
C12 H12 0.9500 . ?
C13 O2 1.4580(17) . ?
C13 C14 1.502(2) . ?
C13 C15 1.505(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.4471(18) . ?
C16 C17 1.503(3) . ?
C16 C18 1.509(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O4 1.4651(17) . ?
C19 C20 1.505(2) . ?
C19 C21 1.509(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Co1 P1 2.1118(5) . ?
O2 P1 1.5937(11) . ?
O3 P1 1.5988(10) . ?
O4 P1 1.6012(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
C2 C1 N1 105.66(11) . . ?
C2 C1 Co1 69.84(8) . . ?
N1 C1 Co1 118.47(10) . . ?
C2 C1 H1 126.5(10) . . ?
N1 C1 H1 113.2(10) . . ?
Co1 C1 H1 116.8(10) . . ?
C1 C2 N2 106.44(11) . . ?
C1 C2 Co1 67.85(8) . . ?
N2 C2 Co1 120.13(10) . . ?
C1 C2 H2 124.5(10) . . ?
N2 C2 H2 112.9(10) . . ?
Co1 C2 H2 117.9(10) . . ?
O1 C3 N1 127.02(13) . . ?
O1 C3 N2 127.42(13) . . ?
N1 C3 N2 105.52(11) . . ?
O6 C4 N1 117.96(13) . . ?
O6 C4 C5 123.31(14) . . ?
N1 C4 C5 118.72(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 N2 118.49(13) . . ?
O5 C6 C7 122.86(14) . . ?
N2 C6 C7 118.61(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C12 106.77(14) . . ?
C9 C8 Co1 69.05(8) . . ?
C12 C8 Co1 69.13(9) . . ?
C9 C8 H8 126.6 . . ?
C12 C8 H8 126.6 . . ?
Co1 C8 H8 126.8 . . ?
C8 C9 C10 109.11(14) . . ?
C8 C9 Co1 71.48(8) . . ?
C10 C9 Co1 71.05(9) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
Co1 C9 H9 123.6 . . ?
C11 C10 C9 107.32(14) . . ?
C11 C10 Co1 70.22(9) . . ?
C9 C10 Co1 68.95(8) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Co1 C10 H10 126.1 . . ?
C10 C11 C12 108.58(14) . . ?
C10 C11 Co1 70.92(9) . . ?
C12 C11 Co1 69.51(9) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Co1 C11 H11 125.4 . . ?
C8 C12 C11 108.18(14) . . ?
C8 C12 Co1 71.14(9) . . ?
C11 C12 Co1 70.54(9) . . ?
C8 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Co1 C12 H12 124.0 . . ?
O2 C13 C14 108.19(12) . . ?
O2 C13 C15 106.88(12) . . ?
C14 C13 C15 112.75(15) . . ?
O2 C13 H13 109.7 . . ?
C14 C13 H13 109.7 . . ?
C15 C13 H13 109.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 108.76(14) . . ?
O3 C16 C18 106.04(14) . . ?
C17 C16 C18 112.32(16) . . ?
O3 C16 H16 109.9 . . ?
C17 C16 H16 109.9 . . ?
C18 C16 H16 109.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C20 109.59(13) . . ?
O4 C19 C21 106.34(12) . . ?
C20 C19 C21 113.35(14) . . ?
O4 C19 H19 109.2 . . ?
C20 C19 H19 109.2 . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 Co1 C2 42.32(6) . . ?
C1 Co1 C9 162.59(6) . . ?
C2 Co1 C9 152.24(6) . . ?
C1 Co1 C12 106.51(6) . . ?
C2 Co1 C12 101.89(6) . . ?
C9 Co1 C12 66.42(6) . . ?
C1 Co1 C11 97.94(6) . . ?
C2 Co1 C11 121.85(6) . . ?
C9 Co1 C11 66.17(6) . . ?
C12 Co1 C11 39.95(7) . . ?
C1 Co1 C10 122.87(6) . . ?
C2 Co1 C10 159.84(6) . . ?
C9 Co1 C10 40.00(6) . . ?
C12 Co1 C10 66.43(7) . . ?
C11 Co1 C10 38.86(7) . . ?
C1 Co1 C8 142.38(6) . . ?
C2 Co1 C8 115.58(6) . . ?
C9 Co1 C8 39.47(6) . . ?
C12 Co1 C8 39.73(6) . . ?
C11 Co1 C8 66.64(6) . . ?
C10 Co1 C8 66.73(6) . . ?
C1 Co1 P1 93.33(4) . . ?
C2 Co1 P1 90.65(4) . . ?
C9 Co1 P1 95.33(4) . . ?
C12 Co1 P1 159.93(5) . . ?
C11 Co1 P1 141.45(5) . . ?
C10 Co1 P1 105.45(5) . . ?
C8 Co1 P1 120.50(5) . . ?
C3 N1 C4 126.79(12) . . ?
C3 N1 C1 111.48(11) . . ?
C4 N1 C1 121.61(12) . . ?
C6 N2 C3 127.84(12) . . ?
C6 N2 C2 120.88(12) . . ?
C3 N2 C2 110.83(11) . . ?
C13 O2 P1 123.61(9) . . ?
C16 O3 P1 124.54(10) . . ?
C19 O4 P1 122.52(9) . . ?
O2 P1 O3 98.52(6) . . ?
O2 P1 O4 105.64(6) . . ?
O3 P1 O4 98.26(6) . . ?
O2 P1 Co1 111.37(4) . . ?
O3 P1 Co1 121.11(4) . . ?
O4 P1 Co1 119.03(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 1.31(14) . . . . ?
Co1 C1 C2 N2 116.42(10) . . . . ?
N1 C1 C2 Co1 -115.12(10) . . . . ?
C12 C8 C9 C10 2.32(17) . . . . ?
Co1 C8 C9 C10 61.40(10) . . . . ?
C12 C8 C9 Co1 -59.09(10) . . . . ?
C8 C9 C10 C11 -1.66(17) . . . . ?
Co1 C9 C10 C11 60.02(11) . . . . ?
C8 C9 C10 Co1 -61.67(10) . . . . ?
C9 C10 C11 C12 0.32(17) . . . . ?
Co1 C10 C11 C12 59.54(11) . . . . ?
C9 C10 C11 Co1 -59.21(10) . . . . ?
C9 C8 C12 C11 -2.10(17) . . . . ?
Co1 C8 C12 C11 -61.13(11) . . . . ?
C9 C8 C12 Co1 59.04(10) . . . . ?
C10 C11 C12 C8 1.11(17) . . . . ?
Co1 C11 C12 C8 61.52(11) . . . . ?
C10 C11 C12 Co1 -60.41(11) . . . . ?
O1 C3 N1 C4 0.0(2) . . . . ?
N2 C3 N1 C4 -177.89(13) . . . . ?
O1 C3 N1 C1 176.05(14) . . . . ?
N2 C3 N1 C1 -1.88(15) . . . . ?
O6 C4 N1 C3 168.80(14) . . . . ?
C5 C4 N1 C3 -12.3(2) . . . . ?
O6 C4 N1 C1 -6.8(2) . . . . ?
C5 C4 N1 C1 172.07(13) . . . . ?
C2 C1 N1 C3 0.34(15) . . . . ?
Co1 C1 N1 C3 -74.88(13) . . . . ?
C2 C1 N1 C4 176.59(12) . . . . ?
Co1 C1 N1 C4 101.38(14) . . . . ?
O5 C6 N2 C3 179.37(14) . . . . ?
C7 C6 N2 C3 1.7(2) . . . . ?
O5 C6 N2 C2 7.8(2) . . . . ?
C7 C6 N2 C2 -169.79(14) . . . . ?
O1 C3 N2 C6 12.6(2) . . . . ?
N1 C3 N2 C6 -169.51(13) . . . . ?
O1 C3 N2 C2 -175.19(14) . . . . ?
N1 C3 N2 C2 2.72(15) . . . . ?
C1 C2 N2 C6 170.29(12) . . . . ?
Co1 C2 N2 C6 -116.17(13) . . . . ?
C1 C2 N2 C3 -2.56(15) . . . . ?
Co1 C2 N2 C3 70.98(14) . . . . ?
C14 C13 O2 P1 -104.35(14) . . . . ?
C15 C13 O2 P1 133.98(13) . . . . ?
C17 C16 O3 P1 103.30(16) . . . . ?
C18 C16 O3 P1 -135.70(13) . . . . ?
C20 C19 O4 P1 88.08(15) . . . . ?
C21 C19 O4 P1 -149.05(11) . . . . ?
C13 O2 P1 O3 46.28(12) . . . . ?
C13 O2 P1 O4 -54.83(12) . . . . ?
C13 O2 P1 Co1 174.57(10) . . . . ?
C16 O3 P1 O2 -161.56(11) . . . . ?
C16 O3 P1 O4 -54.27(12) . . . . ?
C16 O3 P1 Co1 77.06(12) . . . . ?
C19 O4 P1 O2 -96.99(11) . . . . ?
C19 O4 P1 O3 161.70(11) . . . . ?
C19 O4 P1 Co1 29.04(12) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_AX1293
_database_code_depnum_ccdc_archive 'CCDC 1957197'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H29 Co N O5 P'
_chemical_formula_weight         609.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.7864(6)
_cell_length_b                   11.5313(7)
_cell_length_c                   22.3359(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2778.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9122
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.15

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            51424
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6704
_reflns_number_gt                6393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0317P)²+0.6412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6704
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.8437(2) 0.5681(2) 0.27717(10) 0.0318(5) Uani 1 1 d . . . . .
C2 C 0.7393(2) 0.5030(2) 0.25217(10) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.658(3) 0.530(2) 0.2615(12) 0.032 Uiso 1 1 d . U . . .
C3 C 0.7710(3) 0.3826(2) 0.25538(9) 0.0296(5) Uani 1 1 d . . . . .
H3 H 0.720(3) 0.319(2) 0.2634(13) 0.036 Uiso 1 1 d . U . . .
C4 C 0.8936(3) 0.3758(3) 0.28318(10) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.8714(3) 0.5644(2) 0.12152(11) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.8581 0.6457 0.1240 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8092(2) 0.4877(2) 0.08338(10) 0.0351(6) Uani 1 1 d . . . . .
H6 H 0.7458 0.5076 0.0558 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8582(2) 0.3738(2) 0.09333(10) 0.0328(5) Uani 1 1 d . . . . .
H7 H 0.8328 0.3049 0.0735 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9501(2) 0.3823(3) 0.13746(11) 0.0368(6) Uani 1 1 d . . . . .
H8 H 0.9992 0.3205 0.1526 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9565(2) 0.5006(3) 0.15544(11) 0.0389(6) Uani 1 1 d . . . . .
H9 H 1.0097 0.5312 0.1855 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4649(2) 0.55449(19) 0.18820(10) 0.0274(4) Uani 1 1 d . . . . .
H10A H 0.5478 0.5885 0.1807 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4383 0.5789 0.2287 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3744(3) 0.6035(2) 0.14263(14) 0.0484(8) Uani 1 1 d . . . . .
H11A H 0.4068 0.5910 0.1022 0.073 Uiso 1 1 calc R U . . .
H11B H 0.3636 0.6868 0.1496 0.073 Uiso 1 1 calc R U . . .
H11C H 0.2942 0.5642 0.1467 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3709(2) 0.3621(2) 0.21290(11) 0.0317(5) Uani 1 1 d . . . . .
H12A H 0.3597 0.2888 0.1905 0.038 Uiso 1 1 calc R U . . .
H12B H 0.2941 0.4084 0.2086 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3917(3) 0.3350(2) 0.27824(11) 0.0383(6) Uani 1 1 d . . . . .
H13A H 0.4623 0.2821 0.2823 0.057 Uiso 1 1 calc R U . . .
H13B H 0.3172 0.2984 0.2948 0.057 Uiso 1 1 calc R U . . .
H13C H 0.4089 0.4070 0.3000 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6375(2) 0.14792(17) 0.15020(9) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.75040(19) 0.10336(18) 0.17128(10) 0.0240(4) Uani 1 1 d . . . . .
H15 H 0.7901 0.1370 0.2050 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8023(2) 0.01050(19) 0.14236(10) 0.0256(4) Uani 1 1 d . . . . .
H16 H 0.8777 -0.0216 0.1568 0.031 Uiso 1 1 calc R U . . .
C17 C 0.74499(19) -0.03788(17) 0.09136(10) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.7977(2) -0.13503(19) 0.06183(11) 0.0277(5) Uani 1 1 d . . . . .
H18 H 0.8705 -0.1699 0.0776 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7455(2) -0.1792(2) 0.01112(12) 0.0340(6) Uani 1 1 d . . . . .
H19 H 0.7816 -0.2447 -0.0079 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6386(2) -0.1279(2) -0.01312(11) 0.0320(5) Uani 1 1 d . . . . .
H20 H 0.6043 -0.1576 -0.0492 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5831(2) -0.03539(18) 0.01475(9) 0.0249(4) Uani 1 1 d . . . . .
H21 H 0.5105 -0.0019 -0.0020 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6336(2) 0.01101(17) 0.06877(9) 0.0206(4) Uani 1 1 d . . . . .
C23 C 0.57755(19) 0.10501(17) 0.10056(9) 0.0196(4) Uani 1 1 d . . . . .
C24 C 0.4606(2) 0.16213(17) 0.08136(9) 0.0198(4) Uani 1 1 d . . . . .
C25 C 0.3462(2) 0.10101(19) 0.07567(9) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.3338(2) -0.01832(19) 0.09094(10) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.4041 -0.0601 0.1047 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2226(2) -0.0736(2) 0.08613(9) 0.0301(5) Uani 1 1 d . . . . .
H27 H 0.2163 -0.1534 0.0962 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1167(2) -0.0128(2) 0.06617(11) 0.0346(6) Uani 1 1 d . . . . .
H28 H 0.0399 -0.0524 0.0621 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1238(2) 0.1016(2) 0.05276(10) 0.0311(5) Uani 1 1 d . . . . .
H29 H 0.0515 0.1420 0.0402 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2383(2) 0.16181(19) 0.05734(9) 0.0239(4) Uani 1 1 d . . . . .
C31 C 0.2459(2) 0.2820(2) 0.04456(9) 0.0266(5) Uani 1 1 d . . . . .
H31 H 0.1745 0.3220 0.0306 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3546(2) 0.34077(19) 0.05208(9) 0.0248(4) Uani 1 1 d . . . . .
H32 H 0.3590 0.4214 0.0437 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4603(2) 0.28064(18) 0.07249(9) 0.0208(4) Uani 1 1 d . . . . .
Co1 Co 0.77807(3) 0.43877(2) 0.17050(2) 0.02133(7) Uani 1 1 d . . . . .
N1 N 0.47575(17) 0.42714(15) 0.18716(8) 0.0234(4) Uani 1 1 d . . . . .
O1 O 0.93839(16) 0.48880(18) 0.29087(8) 0.0385(4) Uani 1 1 d . . . . .
O2 O 0.8575(2) 0.66847(17) 0.28801(9) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.9534(2) 0.2953(2) 0.30062(10) 0.0567(6) Uani 1 1 d . . . . .
O4 O 0.58074(14) 0.23762(12) 0.18208(6) 0.0212(3) Uani 1 1 d . . . . .
O5 O 0.56739(14) 0.34451(12) 0.08466(6) 0.0213(3) Uani 1 1 d . . . . .
P1 P 0.59834(5) 0.36888(4) 0.15573(2) 0.01933(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.192(3) . ?
C1 O1 1.405(3) . ?
C1 C2 1.463(3) . ?
C2 C3 1.432(3) . ?
C2 Co1 2.013(2) . ?
C2 H2 0.95(3) . ?
C3 C4 1.463(4) . ?
C3 Co1 2.005(2) . ?
C3 H3 0.93(3) . ?
C4 O3 1.196(3) . ?
C4 O1 1.401(3) . ?
C5 C6 1.399(4) . ?
C5 C9 1.400(4) . ?
C5 Co1 2.076(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(4) . ?
C6 Co1 2.054(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(4) . ?
C7 Co1 2.068(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(4) . ?
C8 Co1 2.101(3) . ?
C8 H8 0.9500 . ?
C9 Co1 2.080(2) . ?
C9 H9 0.9500 . ?
C10 N1 1.473(3) . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.474(3) . ?
C12 C13 1.509(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C23 1.376(3) . ?
C14 O4 1.397(2) . ?
C14 C15 1.403(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(3) . ?
C17 C22 1.420(3) . ?
C18 C19 1.363(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(3) . ?
C23 C24 1.486(3) . ?
C24 C33 1.381(3) . ?
C24 C25 1.426(3) . ?
C25 C30 1.419(3) . ?
C25 C26 1.424(3) . ?
C26 C27 1.362(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.355(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(3) . ?
C31 C32 1.365(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(3) . ?
C32 H32 0.9500 . ?
C33 O5 1.397(3) . ?
Co1 P1 2.1253(6) . ?
N1 P1 1.6410(19) . ?
O4 P1 1.6350(14) . ?
O5 P1 1.6462(15) . ?

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 C1 O1 119.8(2) . . ?
O2 C1 C2 132.2(3) . . ?
O1 C1 C2 108.0(2) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 Co1 68.83(13) . . ?
C1 C2 Co1 112.02(16) . . ?
C3 C2 H2 122.0(16) . . ?
C1 C2 H2 116.9(17) . . ?
Co1 C2 H2 120.8(17) . . ?
C2 C3 C4 106.8(2) . . ?
C2 C3 Co1 69.42(13) . . ?
C4 C3 Co1 112.59(18) . . ?
C2 C3 H3 129.2(18) . . ?
C4 C3 H3 114.0(19) . . ?
Co1 C3 H3 117.2(18) . . ?
O3 C4 O1 119.7(3) . . ?
O3 C4 C3 131.9(3) . . ?
O1 C4 C3 108.3(2) . . ?
C6 C5 C9 108.2(2) . . ?
C6 C5 Co1 69.35(14) . . ?
C9 C5 Co1 70.50(14) . . ?
C6 C5 H5 125.9 . . ?
C9 C5 H5 125.9 . . ?
Co1 C5 H5 125.8 . . ?
C5 C6 C7 108.0(2) . . ?
C5 C6 Co1 71.05(13) . . ?
C7 C6 Co1 70.22(14) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Co1 C6 H6 124.3 . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Co1 71.60(14) . . ?
C6 C7 Co1 69.11(14) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Co1 C7 H7 124.8 . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 Co1 69.11(14) . . ?
C9 C8 Co1 69.32(15) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Co1 C8 H8 126.8 . . ?
C5 C9 C8 108.6(2) . . ?
C5 C9 Co1 70.15(15) . . ?
C8 C9 Co1 70.87(15) . . ?
C5 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Co1 C9 H9 124.9 . . ?
N1 C10 C11 114.26(19) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 111.6(2) . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C14 O4 118.09(18) . . ?
C23 C14 C15 123.16(19) . . ?
O4 C14 C15 118.72(18) . . ?
C16 C15 C14 118.86(19) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 C22 120.06(19) . . ?
C18 C17 C22 119.2(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 118.30(19) . . ?
C17 C22 C23 118.82(18) . . ?
C21 C22 C23 122.88(19) . . ?
C14 C23 C22 118.31(19) . . ?
C14 C23 C24 118.18(18) . . ?
C22 C23 C24 123.46(18) . . ?
C33 C24 C25 118.3(2) . . ?
C33 C24 C23 118.83(19) . . ?
C25 C24 C23 122.74(18) . . ?
C30 C25 C26 118.0(2) . . ?
C30 C25 C24 119.40(19) . . ?
C26 C25 C24 122.5(2) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C25 119.6(2) . . ?
C31 C30 C29 120.9(2) . . ?
C25 C30 C29 119.5(2) . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.35(19) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C24 C33 O5 119.44(19) . . ?
C24 C33 C32 122.4(2) . . ?
O5 C33 C32 118.20(18) . . ?
C3 Co1 C2 41.75(9) . . ?
C3 Co1 C6 172.29(11) . . ?
C2 Co1 C6 142.34(10) . . ?
C3 Co1 C7 133.40(11) . . ?
C2 Co1 C7 167.23(10) . . ?
C6 Co1 C7 40.67(10) . . ?
C3 Co1 C5 137.93(11) . . ?
C2 Co1 C5 108.75(10) . . ?
C6 Co1 C5 39.61(11) . . ?
C7 Co1 C5 67.10(10) . . ?
C3 Co1 C9 107.40(11) . . ?
C2 Co1 C9 102.27(10) . . ?
C6 Co1 C9 66.50(10) . . ?
C7 Co1 C9 66.60(10) . . ?
C5 Co1 C9 39.36(11) . . ?
C3 Co1 C8 105.42(11) . . ?
C2 Co1 C8 128.01(10) . . ?
C6 Co1 C8 66.90(10) . . ?
C7 Co1 C8 39.29(10) . . ?
C5 Co1 C8 66.59(11) . . ?
C9 Co1 C8 39.81(11) . . ?
C3 Co1 P1 89.39(8) . . ?
C2 Co1 P1 95.21(7) . . ?
C6 Co1 P1 96.11(7) . . ?
C7 Co1 P1 96.57(7) . . ?
C5 Co1 P1 128.70(8) . . ?
C9 Co1 P1 161.63(7) . . ?
C8 Co1 P1 129.34(8) . . ?
C10 N1 C12 116.10(18) . . ?
C10 N1 P1 118.61(15) . . ?
C12 N1 P1 125.25(15) . . ?
C4 O1 C1 109.13(19) . . ?
C14 O4 P1 116.81(12) . . ?
C33 O5 P1 116.45(13) . . ?
O4 P1 N1 97.55(8) . . ?
O4 P1 O5 99.53(7) . . ?
N1 P1 O5 108.60(9) . . ?
O4 P1 Co1 113.65(6) . . ?
N1 P1 Co1 120.89(7) . . ?
O5 P1 Co1 113.54(6) . . ?

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
O2 C1 C2 C3 -173.9(3) . . . . ?
O1 C1 C2 C3 4.1(3) . . . . ?
O2 C1 C2 Co1 112.6(3) . . . . ?
O1 C1 C2 Co1 -69.5(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
Co1 C2 C3 C4 108.38(19) . . . . ?
C1 C2 C3 Co1 -107.54(17) . . . . ?
C2 C3 C4 O3 171.6(3) . . . . ?
Co1 C3 C4 O3 -114.2(3) . . . . ?
C2 C3 C4 O1 -5.5(3) . . . . ?
Co1 C3 C4 O1 68.7(2) . . . . ?
C9 C5 C6 C7 -0.8(3) . . . . ?
Co1 C5 C6 C7 -60.82(17) . . . . ?
C9 C5 C6 Co1 60.05(17) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
Co1 C6 C7 C8 -61.48(17) . . . . ?
C5 C6 C7 Co1 61.35(17) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
Co1 C7 C8 C9 -58.93(18) . . . . ?
C6 C7 C8 Co1 59.90(17) . . . . ?
C6 C5 C9 C8 1.4(3) . . . . ?
Co1 C5 C9 C8 60.71(18) . . . . ?
C6 C5 C9 Co1 -59.33(17) . . . . ?
C7 C8 C9 C5 -1.5(3) . . . . ?
Co1 C8 C9 C5 -60.26(17) . . . . ?
C7 C8 C9 Co1 58.80(17) . . . . ?
C23 C14 C15 C16 -1.9(3) . . . . ?
O4 C14 C15 C16 175.86(19) . . . . ?
C14 C15 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C18 -179.1(2) . . . . ?
C15 C16 C17 C22 1.2(3) . . . . ?
C16 C17 C18 C19 -177.3(2) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C16 C17 C22 C21 175.7(2) . . . . ?
C18 C17 C22 C21 -3.9(3) . . . . ?
C16 C17 C22 C23 -3.6(3) . . . . ?
C18 C17 C22 C23 176.77(19) . . . . ?
C20 C21 C22 C17 2.6(3) . . . . ?
C20 C21 C22 C23 -178.1(2) . . . . ?
O4 C14 C23 C22 -178.25(17) . . . . ?
C15 C14 C23 C22 -0.4(3) . . . . ?
O4 C14 C23 C24 4.3(3) . . . . ?
C15 C14 C23 C24 -177.93(19) . . . . ?
C17 C22 C23 C14 3.2(3) . . . . ?
C21 C22 C23 C14 -176.14(19) . . . . ?
C17 C22 C23 C24 -179.49(19) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C14 C23 C24 C33 52.8(3) . . . . ?
C22 C23 C24 C33 -124.5(2) . . . . ?
C14 C23 C24 C25 -122.7(2) . . . . ?
C22 C23 C24 C25 59.9(3) . . . . ?
C33 C24 C25 C30 4.1(3) . . . . ?
C23 C24 C25 C30 179.71(18) . . . . ?
C33 C24 C25 C26 -172.21(19) . . . . ?
C23 C24 C25 C26 3.4(3) . . . . ?
C30 C25 C26 C27 2.2(3) . . . . ?
C24 C25 C26 C27 178.7(2) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C26 C25 C30 C31 176.99(19) . . . . ?
C24 C25 C30 C31 0.5(3) . . . . ?
C26 C25 C30 C29 -2.3(3) . . . . ?
C24 C25 C30 C29 -178.78(18) . . . . ?
C28 C29 C30 C31 -178.7(2) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C25 C30 C31 C32 -2.7(3) . . . . ?
C29 C30 C31 C32 176.5(2) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C25 C24 C33 O5 172.47(17) . . . . ?
C23 C24 C33 O5 -3.3(3) . . . . ?
C25 C24 C33 C32 -6.8(3) . . . . ?
C23 C24 C33 C32 177.50(18) . . . . ?
C31 C32 C33 C24 4.6(3) . . . . ?
C31 C32 C33 O5 -174.67(18) . . . . ?
C11 C10 N1 C12 -74.1(3) . . . . ?
C11 C10 N1 P1 103.5(2) . . . . ?
C13 C12 N1 C10 -92.8(2) . . . . ?
C13 C12 N1 P1 89.7(2) . . . . ?
O3 C4 O1 C1 -169.3(2) . . . . ?
C3 C4 O1 C1 8.2(3) . . . . ?
O2 C1 O1 C4 170.6(2) . . . . ?
C2 C1 O1 C4 -7.6(2) . . . . ?
C23 C14 O4 P1 -81.6(2) . . . . ?
C15 C14 O4 P1 100.48(18) . . . . ?
C24 C33 O5 P1 -76.0(2) . . . . ?
C32 C33 O5 P1 103.28(19) . . . . ?
C14 O4 P1 N1 157.11(14) . . . . ?
C14 O4 P1 O5 46.71(15) . . . . ?
C14 O4 P1 Co1 -74.32(14) . . . . ?
C10 N1 P1 O4 166.10(15) . . . . ?
C12 N1 P1 O4 -16.49(19) . . . . ?
C10 N1 P1 O5 -91.14(16) . . . . ?
C12 N1 P1 O5 86.26(19) . . . . ?
C10 N1 P1 Co1 42.68(18) . . . . ?
C12 N1 P1 Co1 -139.92(16) . . . . ?
C33 O5 P1 O4 48.27(15) . . . . ?
C33 O5 P1 N1 -53.10(16) . . . . ?
C33 O5 P1 Co1 169.39(12) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.044

