# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_274
_database_code_depnum_ccdc_archive 'CCDC 2239459'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H64 Cl2 Co2 Cu2 P2, 0.25(C6 H12)'
_chemical_formula_structural     'C38 H64 Cl2 Co2 Cu2 P2, 0.25(C6 H12)'
_chemical_formula_sum            'C39.50 H67.50 Cl2 Co2 Cu2 P2'
_chemical_formula_weight         920.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.6988(9)
_cell_length_b                   24.0162(4)
_cell_length_c                   19.3413(11)
_cell_angle_alpha                90
_cell_angle_beta                 133.198(6)
_cell_angle_gamma                90
_cell_volume                     9040.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    122.95(16)
_cell_measurement_reflns_used    7383
_cell_measurement_theta_min      2.8940
_cell_measurement_theta_max      72.8220

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             3844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3046
_exptl_crystal_size_mid          0.0423
_exptl_crystal_size_min          0.0249
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16 -3 12 0.1316 -15.9985 -3.0033 12.0023 -0.5244 0.1239 0.8854
-1 -1 0 0.0125 -0.9999 -1.0005 0.0003 -0.0408 -0.0870 0.0354
1 1 0 0.0235 0.9999 1.0005 -0.0003 0.0408 0.0870 -0.0354
1 -1 0 0.0235 1.0001 -1.0000 -0.0004 0.0952 -0.0037 0.0374
-1 1 0 0.0015 -1.0001 1.0000 0.0004 -0.0952 0.0037 -0.0374
16 3 -12 0.1316 15.9985 3.0033 -12.0023 0.5244 -0.1239 -0.8854
_exptl_absorpt_coefficient_mu    8.634
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      122.95(16)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            14527
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.579
_diffrn_reflns_theta_max         73.159
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8702
_reflns_number_gt                6912
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0947P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8702
_refine_ls_number_parameters     512
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.999
_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
Cu1 Cu 0.07014(3) 0.42376(3) 0.78673(4) 0.03830(16) Uani 1 1 d . . . . .
Cu2 Cu 0.43251(2) 0.49331(2) 1.14656(3) 0.02741(14) Uani 1 1 d . . . . .
Cl1A Cl 0.03053(19) 0.40808(19) 0.8629(3) 0.0230(11) Uani 0.4 1 d . U P . .
Cl1B Cl -0.0302(3) 0.4322(3) 0.6350(4) 0.0234(10) Uani 0.3 1 d . . P . .
Cl1C Cl 0.0280(5) 0.3868(3) 0.8549(7) 0.0219(17) Uani 0.175 1 d . U P . .
Cl1D Cl -0.0238(4) 0.4573(4) 0.6441(6) 0.027(2) Uiso 0.125 1 d . . P . .
Cl2 Cl 0.53939(4) 0.50182(4) 1.20775(5) 0.0332(2) Uani 1 1 d . . . . .
Co1 Co 0.27587(3) 0.39686(2) 0.92170(3) 0.02351(14) Uani 1 1 d . . . . .
Co2 Co 0.23616(3) 0.50922(2) 0.89433(3) 0.02471(14) Uani 1 1 d . . . . .
P1 P 0.17914(4) 0.43945(4) 0.87591(5) 0.0280(2) Uani 1 1 d . . . . .
P2 P 0.32654(4) 0.47234(4) 1.02320(5) 0.02325(18) Uani 1 1 d . . . . .
C1 C 0.30112(17) 0.41427(15) 1.0511(2) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.23217(18) 0.39802(16) 0.9799(2) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.34905(19) 0.38528(17) 1.1459(2) 0.0359(8) Uani 1 1 d . . . . .
H3A H 0.3379 0.3963 1.1828 0.054 Uiso 1 1 calc R U . . .
H3B H 0.3966 0.3958 1.1803 0.054 Uiso 1 1 calc R U . . .
H3C H 0.3439 0.3449 1.1362 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2049(2) 0.34875(18) 0.9947(3) 0.0376(9) Uani 1 1 d . . . . .
H4A H 0.2065 0.3572 1.0457 0.056 Uiso 1 1 calc R U . . .
H4B H 0.2333 0.3159 1.0120 0.056 Uiso 1 1 calc R U . . .
H4C H 0.1574 0.3412 0.9359 0.056 Uiso 1 1 calc R U . . .
C11 C 0.34993(17) 0.33876(15) 0.9508(2) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.33434(17) 0.38236(15) 0.8863(2) 0.0263(7) Uani 1 1 d . . . . .
C13 C 0.26169(17) 0.37968(17) 0.8052(2) 0.0292(7) Uani 1 1 d . . . . .
H13A H 0.2363 0.4042 0.7481 0.035 Uiso 1 1 calc R U . . .
C14 C 0.23163(18) 0.33585(17) 0.8152(2) 0.0321(8) Uani 1 1 d . . . . .
C15 C 0.28570(18) 0.31323(16) 0.9065(2) 0.0308(7) Uani 1 1 d . . . . .
H15A H 0.2800 0.2821 0.9350 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2654(2) 0.59357(16) 0.9248(2) 0.0322(8) Uani 1 1 d . . . . .
C22 C 0.2051(2) 0.58146(18) 0.9109(3) 0.0369(9) Uani 1 1 d . . . . .
C23 C 0.1526(2) 0.56214(18) 0.8148(3) 0.0380(9) Uani 1 1 d . . . . .
H23A H 0.1050 0.5514 0.7840 0.046 Uiso 1 1 calc R U . . .
C24 C 0.17689(19) 0.56207(18) 0.7692(2) 0.0358(8) Uani 1 1 d . . . . .
C25 C 0.24620(18) 0.57947(16) 0.8376(2) 0.0311(7) Uani 1 1 d . . . . .
H25A H 0.2777 0.5813 0.8266 0.037 Uiso 1 1 calc R U . . .
C111 C 0.41812(19) 0.31266(16) 1.0388(3) 0.0339(8) Uani 1 1 d . . . . .
C112 C 0.46862(19) 0.35261(18) 1.1230(2) 0.0385(9) Uani 1 1 d . . . . .
H11A H 0.4501 0.3631 1.1508 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4748 0.3861 1.1006 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5130 0.3340 1.1711 0.058 Uiso 1 1 calc R U . . .
C113 C 0.4523(2) 0.28617(18) 1.0071(3) 0.0426(9) Uani 1 1 d . . . . .
H11D H 0.4918 0.2638 1.0590 0.064 Uiso 1 1 calc R U . . .
H11E H 0.4677 0.3156 0.9901 0.064 Uiso 1 1 calc R U . . .
H11F H 0.4190 0.2623 0.9519 0.064 Uiso 1 1 calc R U . . .
C114 C 0.4054(2) 0.2643(2) 1.0773(3) 0.0489(11) Uani 1 1 d . . . . .
H11G H 0.3805 0.2781 1.0944 0.073 Uiso 1 1 calc R U . . .
H11H H 0.4495 0.2485 1.1336 0.073 Uiso 1 1 calc R U . . .
H11I H 0.3780 0.2355 1.0285 0.073 Uiso 1 1 calc R U . . .
C121 C 0.37803(18) 0.41794(16) 0.8785(2) 0.0287(7) Uani 1 1 d . . . . .
C122 C 0.3817(2) 0.38377(17) 0.8141(3) 0.0356(8) Uani 1 1 d . . . . .
H12A H 0.4049 0.3483 0.8449 0.053 Uiso 1 1 calc R U . . .
H12B H 0.4074 0.4048 0.8036 0.053 Uiso 1 1 calc R U . . .
H12C H 0.3351 0.3766 0.7531 0.053 Uiso 1 1 calc R U . . .
C123 C 0.45108(18) 0.43262(17) 0.9704(3) 0.0345(8) Uani 1 1 d . . . . .
H12D H 0.4493 0.4531 1.0125 0.052 Uiso 1 1 calc R U . . .
H12E H 0.4731 0.4558 0.9558 0.052 Uiso 1 1 calc R U . . .
H12F H 0.4777 0.3983 1.0019 0.052 Uiso 1 1 calc R U . . .
C124 C 0.3422(2) 0.47388(17) 0.8299(3) 0.0365(8) Uani 1 1 d . . . . .
H12G H 0.3384 0.4952 0.8693 0.055 Uiso 1 1 calc R U . . .
H12H H 0.2962 0.4669 0.7677 0.055 Uiso 1 1 calc R U . . .
H12I H 0.3692 0.4951 0.8216 0.055 Uiso 1 1 calc R U . . .
C141 C 0.1619(2) 0.3092(2) 0.7376(3) 0.0436(10) Uani 1 1 d . . . . .
C142 C 0.1759(3) 0.2603(3) 0.7011(4) 0.0672(16) Uani 1 1 d . . . . .
H14A H 0.2045 0.2324 0.7515 0.101 Uiso 1 1 calc R U . . .
H14B H 0.1999 0.2740 0.6826 0.101 Uiso 1 1 calc R U . . .
H14C H 0.1322 0.2433 0.6461 0.101 Uiso 1 1 calc R U . . .
C143 C 0.1119(2) 0.3496(3) 0.6556(3) 0.0591(14) Uani 1 1 d . . . . .
H14D H 0.1046 0.3819 0.6788 0.089 Uiso 1 1 calc R U . . .
H14E H 0.0679 0.3308 0.6060 0.089 Uiso 1 1 calc R U . . .
H14F H 0.1310 0.3620 0.6294 0.089 Uiso 1 1 calc R U . . .
C144 C 0.1303(2) 0.2866(2) 0.7749(3) 0.0493(11) Uani 1 1 d . . . . .
H14G H 0.1203 0.3176 0.7967 0.074 Uiso 1 1 calc R U . . .
H14H H 0.1628 0.2611 0.8278 0.074 Uiso 1 1 calc R U . . .
H14I H 0.0877 0.2666 0.7239 0.074 Uiso 1 1 calc R U . . .
C211 C 0.3320(2) 0.62634(18) 0.9993(3) 0.0415(9) Uani 1 1 d . . . . .
C212 C 0.3139(3) 0.68899(19) 0.9698(3) 0.0578(13) Uani 1 1 d . . . . .
H21A H 0.2955 0.6936 0.9057 0.087 Uiso 1 1 calc R U . . .
H21B H 0.3554 0.7117 1.0143 0.087 Uiso 1 1 calc R U . . .
H21C H 0.2794 0.7009 0.9710 0.087 Uiso 1 1 calc R U . . .
C213 C 0.3657(3) 0.6208(2) 1.1026(3) 0.0499(11) Uani 1 1 d . . . . .
H21D H 0.3769 0.5817 1.1220 0.075 Uiso 1 1 calc R U . . .
H21E H 0.3338 0.6341 1.1081 0.075 Uiso 1 1 calc R U . . .
H21F H 0.4079 0.6431 1.1438 0.075 Uiso 1 1 calc R U . . .
C214 C 0.3865(2) 0.60908(19) 0.9977(3) 0.0470(11) Uani 1 1 d . . . . .
H21G H 0.3925 0.5686 1.0047 0.071 Uiso 1 1 calc R U . . .
H21H H 0.4302 0.6273 1.0500 0.071 Uiso 1 1 calc R U . . .
H21I H 0.3716 0.6204 0.9373 0.071 Uiso 1 1 calc R U . . .
C221 C 0.1885(3) 0.5900(2) 0.9730(3) 0.0509(12) Uani 1 1 d . . . . .
C222 C 0.1941(3) 0.6529(2) 0.9965(4) 0.0736(18) Uani 1 1 d . . . . .
H22A H 0.1830 0.6584 1.0349 0.110 Uiso 1 1 calc R U . . .
H22B H 0.1618 0.6742 0.9374 0.110 Uiso 1 1 calc R U . . .
H22C H 0.2410 0.6659 1.0319 0.110 Uiso 1 1 calc R U . . .
C223 C 0.1144(3) 0.5719(3) 0.9185(4) 0.0692(17) Uani 1 1 d . . . . .
H22D H 0.1056 0.5753 0.9599 0.104 Uiso 1 1 calc R U . . .
H22E H 0.1080 0.5331 0.8982 0.104 Uiso 1 1 calc R U . . .
H22F H 0.0824 0.5957 0.8627 0.104 Uiso 1 1 calc R U . . .
C224 C 0.2340(3) 0.5551(2) 1.0638(3) 0.0546(12) Uani 1 1 d . . . . .
H22G H 0.2221 0.5629 1.1008 0.082 Uiso 1 1 calc R U . . .
H22H H 0.2824 0.5645 1.1015 0.082 Uiso 1 1 calc R U . . .
H22I H 0.2267 0.5155 1.0473 0.082 Uiso 1 1 calc R U . . .
C241 C 0.1341(2) 0.5530(2) 0.6636(2) 0.0473(11) Uani 1 1 d . . . . .
C242 C 0.0729(5) 0.5888(5) 0.6049(5) 0.073(3) Uani 0.6 1 d . . P A 1
H24A H 0.0445 0.5809 0.6188 0.109 Uiso 0.6 1 calc R U P A 1
H24B H 0.0463 0.5815 0.5377 0.109 Uiso 0.6 1 calc R U P A 1
H24C H 0.0871 0.6280 0.6190 0.109 Uiso 0.6 1 calc R U P A 1
C243 C 0.1147(4) 0.4887(4) 0.6345(5) 0.054(2) Uani 0.6 1 d . . P A 1
H24D H 0.1569 0.4667 0.6700 0.081 Uiso 0.6 1 calc R U P A 1
H24E H 0.0870 0.4846 0.5664 0.081 Uiso 0.6 1 calc R U P A 1
H24F H 0.0883 0.4755 0.6495 0.081 Uiso 0.6 1 calc R U P A 1
C244 C 0.1794(5) 0.5657(5) 0.6402(5) 0.064(3) Uani 0.6 1 d . . P A 1
H24G H 0.2206 0.5422 0.6799 0.096 Uiso 0.6 1 calc R U P A 1
H24H H 0.1929 0.6050 0.6531 0.096 Uiso 0.6 1 calc R U P A 1
H24I H 0.1527 0.5577 0.5732 0.096 Uiso 0.6 1 calc R U P A 1
C245 C 0.0612(6) 0.5304(8) 0.6192(7) 0.079(5) Uani 0.4 1 d . . P A 2
H24J H 0.0676 0.4968 0.6532 0.118 Uiso 0.4 1 calc R U P A 2
H24K H 0.0331 0.5216 0.5521 0.118 Uiso 0.4 1 calc R U P A 2
H24L H 0.0381 0.5590 0.6251 0.118 Uiso 0.4 1 calc R U P A 2
C246 C 0.1208(8) 0.6183(6) 0.6248(7) 0.063(4) Uani 0.4 1 d . . P A 2
H24N H 0.0897 0.6182 0.5555 0.095 Uiso 0.4 1 calc R U P A 2
H24O H 0.1647 0.6352 0.6530 0.095 Uiso 0.4 1 calc R U P A 2
H24M H 0.1001 0.6398 0.6430 0.076 Uiso 0.4 1 calc R U P A 2
C247 C 0.1650(7) 0.5192(6) 0.6416(6) 0.052(3) Uani 0.4 1 d . . P A 2
H24Q H 0.2056 0.5381 0.6614 0.063 Uiso 0.4 1 calc R U P A 2
H24P H 0.1321 0.5124 0.5731 0.078 Uiso 0.4 1 calc R U P A 2
H24R H 0.1788 0.4836 0.6752 0.078 Uiso 0.4 1 calc R U P A 2
C1S C -0.0010(15) 0.7279(13) 0.6252(19) 0.094(8) Uiso 0.25 1 d D . P B -1
H1SA H 0.0180 0.7115 0.6009 0.140 Uiso 0.25 1 calc R U P B -1
H1SB H -0.0141 0.7666 0.6040 0.140 Uiso 0.25 1 calc R U P B -1
H1SC H -0.0416 0.7067 0.6013 0.140 Uiso 0.25 1 calc R U P B -1
C2S C 0.0513(15) 0.7260(16) 0.7301(18) 0.103 Uiso 0.25 1 d D U P B -1
H2SA H 0.0762 0.6901 0.7511 0.112 Uiso 0.25 1 calc R U P B -1
H2SB H 0.0850 0.7563 0.7544 0.112 Uiso 0.25 1 calc R U P B -1
C3S C 0.0210(8) 0.7322(8) 0.7709(13) 0.051(5) Uiso 0.25 1 d D . P B -1
H3SA H -0.0130 0.7618 0.7292 0.061 Uiso 0.25 1 calc R U P B -1
H3SB H 0.0591 0.7519 0.8304 0.061 Uiso 0.25 1 calc R U P B -1
C4S C -0.0123(13) 0.7056(10) 0.8005(18) 0.070(6) Uiso 0.25 1 d D . P B -1
H4SA H -0.0470 0.6789 0.7505 0.084 Uiso 0.25 1 calc R U P B -1
H4SB H 0.0231 0.6839 0.8589 0.084 Uiso 0.25 1 calc R U P B -1
C5S C -0.0456(10) 0.7421(11) 0.8184(19) 0.077 Uiso 0.25 1 d D U P B -1
H5SA H -0.0381 0.7815 0.8123 0.084 Uiso 0.25 1 calc R U P B -1
H5SB H -0.0260 0.7362 0.8835 0.084 Uiso 0.25 1 calc R U P B -1
C6S C -0.1190(9) 0.7297(8) 0.7495(13) 0.054(4) Uiso 0.25 1 d D . P B -1
H6SA H -0.1384 0.7396 0.7761 0.081 Uiso 0.25 1 calc R U P B -1
H6SB H -0.1259 0.6898 0.7345 0.081 Uiso 0.25 1 calc R U P B -1
H6SC H -0.1419 0.7512 0.6915 0.081 Uiso 0.25 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1713(9) . ?
Cu1 Cl1B 2.251(5) . ?
Cu1 Cl1D 2.252(9) . ?
Cu1 Cl1A 2.256(4) 2_556 ?
Cu1 Cl1C 2.308(9) 2_556 ?
Cu1 Cl1A 2.358(4) . ?
Cu1 Cl1B 2.384(7) 2_556 ?
Cu1 Cl1C 2.413(13) . ?
Cu1 Cl1D 2.497(9) 2_556 ?
Cu1 Cu1 2.9597(11) 2_556 ?
Cu2 P2 2.1701(9) . ?
Cu2 Cl2 2.2275(10) . ?
Cu2 Cl2 2.3772(9) 2_657 ?
Cu2 Cu2 3.0424(10) 2_657 ?
Cl1A Cl1C 0.524(7) . ?
Cl1A Cl1B 0.582(4) 2_556 ?
Cl1A Cl1D 1.189(9) 2_556 ?
Cl1A Cu1 2.256(4) 2_556 ?
Cl1B Cl1A 0.582(4) 2_556 ?
Cl1B Cl1D 0.617(7) . ?
Cl1B Cl1C 1.103(9) 2_556 ?
Cl1B Cu1 2.384(7) 2_556 ?
Cl1C Cl1B 1.103(9) 2_556 ?
Cl1C Cl1D 1.697(12) 2_556 ?
Cl1C Cu1 2.308(9) 2_556 ?
Cl1D Cl1A 1.189(9) 2_556 ?
Cl1D Cl1C 1.696(12) 2_556 ?
Cl1D Cu1 2.497(9) 2_556 ?
Cl2 Cu2 2.3771(9) 2_657 ?
Co1 C13 2.055(3) . ?
Co1 C15 2.073(4) . ?
Co1 C2 2.103(3) . ?
Co1 C14 2.111(3) . ?
Co1 C12 2.118(3) . ?
Co1 C1 2.141(3) . ?
Co1 C11 2.157(4) . ?
Co1 P2 2.3096(10) . ?
Co1 P1 2.3171(10) . ?
Co1 Co2 2.8137(8) . ?
Co2 C22 2.040(4) . ?
Co2 C23 2.065(4) . ?
Co2 C21 2.105(4) . ?
Co2 P1 2.1234(11) . ?
Co2 C25 2.127(4) . ?
Co2 P2 2.1414(9) . ?
Co2 C24 2.175(3) . ?
P1 C2 1.772(4) . ?
P2 C1 1.788(3) . ?
C1 C2 1.402(5) . ?
C1 C3 1.507(4) . ?
C2 C4 1.516(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C15 1.428(5) . ?
C11 C12 1.454(5) . ?
C11 C111 1.537(5) . ?
C12 C13 1.436(5) . ?
C12 C121 1.536(5) . ?
C13 C14 1.414(5) . ?
C13 H13A 1.0000 . ?
C14 C15 1.417(5) . ?
C14 C141 1.517(5) . ?
C15 H15A 1.0000 . ?
C21 C25 1.427(5) . ?
C21 C22 1.468(6) . ?
C21 C211 1.533(6) . ?
C22 C23 1.439(6) . ?
C22 C221 1.552(5) . ?
C23 C24 1.409(5) . ?
C23 H23A 1.0000 . ?
C24 C25 1.413(5) . ?
C24 C241 1.526(5) . ?
C25 H25A 1.0000 . ?
C111 C114 1.539(5) . ?
C111 C113 1.543(6) . ?
C111 C112 1.544(5) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C123 1.531(5) . ?
C121 C124 1.540(5) . ?
C121 C122 1.549(5) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C141 C143 1.530(7) . ?
C141 C144 1.536(6) . ?
C141 C142 1.542(6) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C211 C214 1.533(7) . ?
C211 C213 1.536(5) . ?
C211 C212 1.564(6) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C224 1.531(6) . ?
C221 C223 1.537(8) . ?
C221 C222 1.557(7) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C241 C247 1.415(14) . ?
C241 C242 1.470(10) . ?
C241 C244 1.582(9) . ?
C241 C245 1.590(14) . ?
C241 C243 1.602(10) . ?
C241 C246 1.668(14) . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
C245 H24J 0.9800 . ?
C245 H24K 0.9800 . ?
C245 H24L 0.9800 . ?
C246 H24N 0.9800 . ?
C246 H24O 0.9800 . ?
C246 H24M 0.9800 . ?
C247 H24Q 0.9800 . ?
C247 H24P 0.9800 . ?
C247 H24R 0.9800 . ?
C1S C2S 1.479(18) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.474(18) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.490(16) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.448(17) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.459(18) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cl1B 140.49(18) . . ?
P1 Cu1 Cl1D 132.4(2) . . ?
Cl1B Cu1 Cl1D 15.75(18) . . ?
P1 Cu1 Cl1A 145.07(11) . 2_556 ?
Cl1B Cu1 Cl1A 14.85(11) . 2_556 ?
Cl1D Cu1 Cl1A 30.6(2) . 2_556 ?
P1 Cu1 Cl1C 145.5(3) . 2_556 ?
Cl1B Cu1 Cl1C 28.0(2) . 2_556 ?
Cl1D Cu1 Cl1C 43.7(3) . 2_556 ?
Cl1A Cu1 Cl1C 13.12(17) 2_556 2_556 ?
P1 Cu1 Cl1A 117.50(9) . . ?
Cl1B Cu1 Cl1A 100.77(19) . . ?
Cl1D Cu1 Cl1A 102.9(2) . . ?
Cl1A Cu1 Cl1A 97.16(14) 2_556 . ?
Cl1C Cu1 Cl1A 92.9(3) 2_556 . ?
P1 Cu1 Cl1B 114.81(12) . 2_556 ?
Cl1B Cu1 Cl1B 99.80(19) . 2_556 ?
Cl1D Cu1 Cl1B 98.1(3) . 2_556 ?
Cl1A Cu1 Cl1B 99.84(16) 2_556 2_556 ?
Cl1C Cu1 Cl1B 98.6(4) 2_556 2_556 ?
Cl1A Cu1 Cl1B 14.09(10) . 2_556 ?
P1 Cu1 Cl1C 120.2(2) . . ?
Cl1B Cu1 Cl1C 99.3(3) . . ?
Cl1D Cu1 Cl1C 104.8(3) . . ?
Cl1A Cu1 Cl1C 92.7(3) 2_556 . ?
Cl1C Cu1 Cl1C 86.1(4) 2_556 . ?
Cl1A Cu1 Cl1C 12.54(18) . . ?
Cl1B Cu1 Cl1C 26.6(2) 2_556 . ?
P1 Cu1 Cl1D 113.9(2) . 2_556 ?
Cl1B Cu1 Cl1D 94.9(3) . 2_556 ?
Cl1D Cu1 Cl1D 89.8(3) . 2_556 ?
Cl1A Cu1 Cl1D 98.5(2) 2_556 2_556 ?
Cl1C Cu1 Cl1D 100.6(4) 2_556 2_556 ?
Cl1A Cu1 Cl1D 28.2(2) . 2_556 ?
Cl1B Cu1 Cl1D 14.28(17) 2_556 2_556 ?
Cl1C Cu1 Cl1D 40.4(3) . 2_556 ?
P1 Cu1 Cu1 161.59(4) . 2_556 ?
Cl1B Cu1 Cu1 52.33(17) . 2_556 ?
Cl1D Cu1 Cu1 55.3(2) . 2_556 ?
Cl1A Cu1 Cu1 51.64(11) 2_556 2_556 ?
Cl1C Cu1 Cu1 52.8(3) 2_556 2_556 ?
Cl1A Cu1 Cu1 48.61(9) . 2_556 ?
Cl1B Cu1 Cu1 48.37(12) 2_556 2_556 ?
Cl1C Cu1 Cu1 49.6(2) . 2_556 ?
Cl1D Cu1 Cu1 47.8(2) 2_556 2_556 ?
P2 Cu2 Cl2 146.86(4) . . ?
P2 Cu2 Cl2 116.06(4) . 2_657 ?
Cl2 Cu2 Cl2 96.45(3) . 2_657 ?
P2 Cu2 Cu2 157.68(3) . 2_657 ?
Cl2 Cu2 Cu2 50.79(2) . 2_657 ?
Cl2 Cu2 Cu2 46.56(2) 2_657 2_657 ?
Cl1C Cl1A Cl1B 170.5(14) . 2_556 ?
Cl1C Cl1A Cl1D 162.8(14) . 2_556 ?
Cl1B Cl1A Cl1D 7.8(6) 2_556 2_556 ?
Cl1C Cl1A Cu1 89.0(11) . 2_556 ?
Cl1B Cl1A Cu1 82.1(7) 2_556 2_556 ?
Cl1D Cl1A Cu1 74.5(5) 2_556 2_556 ?
Cl1C Cl1A Cu1 89.7(16) . . ?
Cl1B Cl1A Cu1 85.5(8) 2_556 . ?
Cl1D Cl1A Cu1 82.4(5) 2_556 . ?
Cu1 Cl1A Cu1 79.75(13) 2_556 . ?
Cl1A Cl1B Cl1D 164.9(12) 2_556 . ?
Cl1A Cl1B Cl1C 4.5(6) 2_556 2_556 ?
Cl1D Cl1B Cl1C 160.4(12) . 2_556 ?
Cl1A Cl1B Cu1 83.1(7) 2_556 . ?
Cl1D Cl1B Cu1 82.2(8) . . ?
Cl1C Cl1B Cu1 78.9(7) 2_556 . ?
Cl1A Cl1B Cu1 80.4(8) 2_556 2_556 ?
Cl1D Cl1B Cu1 93.3(8) . 2_556 ?
Cl1C Cl1B Cu1 78.2(10) 2_556 2_556 ?
Cu1 Cl1B Cu1 79.30(19) . 2_556 ?
Cl1A Cl1C Cl1B 5.0(7) . 2_556 ?
Cl1A Cl1C Cl1D 12.0(10) . 2_556 ?
Cl1B Cl1C Cl1D 7.0(4) 2_556 2_556 ?
Cl1A Cl1C Cu1 77.8(11) . 2_556 ?
Cl1B Cl1C Cu1 73.2(6) 2_556 2_556 ?
Cl1D Cl1C Cu1 66.4(4) 2_556 2_556 ?
Cl1A Cl1C Cu1 77.7(16) . . ?
Cl1B Cl1C Cu1 75.2(9) 2_556 . ?
Cl1D Cl1C Cu1 72.5(5) 2_556 . ?
Cu1 Cl1C Cu1 77.6(4) 2_556 . ?
Cl1B Cl1D Cl1A 7.3(6) . 2_556 ?
Cl1B Cl1D Cl1C 12.6(8) . 2_556 ?
Cl1A Cl1D Cl1C 5.3(4) 2_556 2_556 ?
Cl1B Cl1D Cu1 82.0(8) . . ?
Cl1A Cl1D Cu1 74.9(5) 2_556 . ?
Cl1C Cl1D Cu1 69.9(5) 2_556 . ?
Cl1B Cl1D Cu1 72.4(8) . 2_556 ?
Cl1A Cl1D Cu1 69.4(5) 2_556 2_556 ?
Cl1C Cl1D Cu1 67.2(6) 2_556 2_556 ?
Cu1 Cl1D Cu1 76.9(3) . 2_556 ?
Cu2 Cl2 Cu2 82.64(3) . 2_657 ?
C13 Co1 C15 66.17(15) . . ?
C13 Co1 C2 146.70(13) . . ?
C15 Co1 C2 105.02(15) . . ?
C13 Co1 C14 39.67(14) . . ?
C15 Co1 C14 39.59(14) . . ?
C2 Co1 C14 112.75(14) . . ?
C13 Co1 C12 40.22(13) . . ?
C15 Co1 C12 66.55(14) . . ?
C2 Co1 C12 167.41(14) . . ?
C14 Co1 C12 67.32(13) . . ?
C13 Co1 C1 174.45(13) . . ?
C15 Co1 C1 112.71(14) . . ?
C2 Co1 C1 38.58(13) . . ?
C14 Co1 C1 142.63(14) . . ?
C12 Co1 C1 134.23(13) . . ?
C13 Co1 C11 66.67(13) . . ?
C15 Co1 C11 39.41(13) . . ?
C2 Co1 C11 127.90(14) . . ?
C14 Co1 C11 66.80(13) . . ?
C12 Co1 C11 39.75(13) . . ?
C1 Co1 C11 108.82(13) . . ?
C13 Co1 P2 130.59(11) . . ?
C15 Co1 P2 145.48(10) . . ?
C2 Co1 P2 75.62(10) . . ?
C14 Co1 P2 170.16(11) . . ?
C12 Co1 P2 105.72(10) . . ?
C1 Co1 P2 47.20(10) . . ?
C11 Co1 P2 112.77(9) . . ?
C13 Co1 P1 110.42(10) . . ?
C15 Co1 P1 126.15(10) . . ?
C2 Co1 P1 46.96(10) . . ?
C14 Co1 P1 101.58(10) . . ?
C12 Co1 P1 145.49(10) . . ?
C1 Co1 P1 74.77(10) . . ?
C11 Co1 P1 165.56(10) . . ?
P2 Co1 P1 80.18(4) . . ?
C13 Co1 Co2 102.91(11) . . ?
C15 Co1 Co2 166.10(10) . . ?
C2 Co1 Co2 79.19(11) . . ?
C14 Co1 Co2 126.51(11) . . ?
C12 Co1 Co2 111.28(10) . . ?
C1 Co1 Co2 79.00(10) . . ?
C11 Co1 Co2 146.07(10) . . ?
P2 Co1 Co2 48.18(3) . . ?
P1 Co1 Co2 47.69(3) . . ?
C22 Co2 C23 41.03(16) . . ?
C22 Co2 C21 41.45(16) . . ?
C23 Co2 C21 67.73(16) . . ?
C22 Co2 P1 112.08(13) . . ?
C23 Co2 P1 94.33(12) . . ?
C21 Co2 P1 153.18(11) . . ?
C22 Co2 C25 67.32(15) . . ?
C23 Co2 C25 65.22(15) . . ?
C21 Co2 C25 39.40(13) . . ?
P1 Co2 C25 150.26(10) . . ?
C22 Co2 P2 115.09(11) . . ?
C23 Co2 P2 154.70(12) . . ?
C21 Co2 P2 99.53(10) . . ?
P1 Co2 P2 88.64(4) . . ?
C25 Co2 P2 119.27(10) . . ?
C22 Co2 C24 67.31(14) . . ?
C23 Co2 C24 38.70(14) . . ?
C21 Co2 C24 66.28(14) . . ?
P1 Co2 C24 112.45(12) . . ?
C25 Co2 C24 38.34(15) . . ?
P2 Co2 C24 156.69(11) . . ?
C22 Co2 Co1 158.01(11) . . ?
C23 Co2 Co1 143.75(13) . . ?
C21 Co2 Co1 148.25(11) . . ?
P1 Co2 Co1 53.80(3) . . ?
C25 Co2 Co1 133.90(11) . . ?
P2 Co2 Co1 53.50(3) . . ?
C24 Co2 Co1 131.48(11) . . ?
C2 P1 Co2 109.17(12) . . ?
C2 P1 Cu1 113.54(12) . . ?
Co2 P1 Cu1 133.42(5) . . ?
C2 P1 Co1 60.17(12) . . ?
Co2 P1 Co1 78.51(3) . . ?
Cu1 P1 Co1 139.83(5) . . ?
C1 P2 Co2 108.40(11) . . ?
C1 P2 Cu2 109.13(11) . . ?
Co2 P2 Cu2 140.00(5) . . ?
C1 P2 Co1 61.43(11) . . ?
Co2 P2 Co1 78.32(3) . . ?
Cu2 P2 Co1 132.92(5) . . ?
C2 C1 C3 121.1(3) . . ?
C2 C1 P2 115.8(3) . . ?
C3 C1 P2 123.1(3) . . ?
C2 C1 Co1 69.28(18) . . ?
C3 C1 Co1 131.1(3) . . ?
P2 C1 Co1 71.37(11) . . ?
C1 C2 C4 120.6(3) . . ?
C1 C2 P1 116.8(3) . . ?
C4 C2 P1 122.6(3) . . ?
C1 C2 Co1 72.14(19) . . ?
C4 C2 Co1 127.2(3) . . ?
P1 C2 Co1 72.87(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C11 C12 105.9(3) . . ?
C15 C11 C111 121.0(3) . . ?
C12 C11 C111 132.1(3) . . ?
C15 C11 Co1 67.1(2) . . ?
C12 C11 Co1 68.7(2) . . ?
C111 C11 Co1 137.0(2) . . ?
C13 C12 C11 106.5(3) . . ?
C13 C12 C121 117.8(3) . . ?
C11 C12 C121 134.0(3) . . ?
C13 C12 Co1 67.50(18) . . ?
C11 C12 Co1 71.54(19) . . ?
C121 C12 Co1 135.9(3) . . ?
C14 C13 C12 110.6(3) . . ?
C14 C13 Co1 72.31(19) . . ?
C12 C13 Co1 72.28(18) . . ?
C14 C13 H13A 124.6 . . ?
C12 C13 H13A 124.6 . . ?
Co1 C13 H13A 124.6 . . ?
C13 C14 C15 105.4(3) . . ?
C13 C14 C141 127.3(3) . . ?
C15 C14 C141 125.8(4) . . ?
C13 C14 Co1 68.02(19) . . ?
C15 C14 Co1 68.7(2) . . ?
C141 C14 Co1 138.3(3) . . ?
C14 C15 C11 111.3(3) . . ?
C14 C15 Co1 71.7(2) . . ?
C11 C15 Co1 73.5(2) . . ?
C14 C15 H15A 124.3 . . ?
C11 C15 H15A 124.3 . . ?
Co1 C15 H15A 124.3 . . ?
C25 C21 C22 105.9(3) . . ?
C25 C21 C211 118.7(4) . . ?
C22 C21 C211 134.0(3) . . ?
C25 C21 Co2 71.1(2) . . ?
C22 C21 Co2 66.9(2) . . ?
C211 C21 Co2 136.6(3) . . ?
C23 C22 C21 106.1(3) . . ?
C23 C22 C221 120.0(4) . . ?
C21 C22 C221 133.7(4) . . ?
C23 C22 Co2 70.4(2) . . ?
C21 C22 Co2 71.6(2) . . ?
C221 C22 Co2 126.5(3) . . ?
C24 C23 C22 110.4(4) . . ?
C24 C23 Co2 74.9(2) . . ?
C22 C23 Co2 68.6(2) . . ?
C24 C23 H23A 124.8 . . ?
C22 C23 H23A 124.8 . . ?
Co2 C23 H23A 124.8 . . ?
C23 C24 C25 106.4(3) . . ?
C23 C24 C241 126.5(4) . . ?
C25 C24 C241 126.6(4) . . ?
C23 C24 Co2 66.4(2) . . ?
C25 C24 Co2 69.00(19) . . ?
C241 C24 Co2 135.6(3) . . ?
C24 C25 C21 111.0(3) . . ?
C24 C25 Co2 72.7(2) . . ?
C21 C25 Co2 69.5(2) . . ?
C24 C25 H25A 124.5 . . ?
C21 C25 H25A 124.5 . . ?
Co2 C25 H25A 124.5 . . ?
C11 C111 C114 110.9(3) . . ?
C11 C111 C113 107.5(3) . . ?
C114 C111 C113 105.6(4) . . ?
C11 C111 C112 115.6(3) . . ?
C114 C111 C112 106.4(3) . . ?
C113 C111 C112 110.4(3) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C123 C121 C12 117.6(3) . . ?
C123 C121 C124 105.9(3) . . ?
C12 C121 C124 110.4(3) . . ?
C123 C121 C122 109.0(3) . . ?
C12 C121 C122 104.8(3) . . ?
C124 C121 C122 109.1(3) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C14 C141 C143 111.6(4) . . ?
C14 C141 C144 112.4(3) . . ?
C143 C141 C144 109.9(4) . . ?
C14 C141 C142 104.9(3) . . ?
C143 C141 C142 108.8(4) . . ?
C144 C141 C142 109.1(4) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C21 C211 C214 110.3(3) . . ?
C21 C211 C213 116.6(4) . . ?
C214 C211 C213 106.5(4) . . ?
C21 C211 C212 106.3(3) . . ?
C214 C211 C212 108.3(4) . . ?
C213 C211 C212 108.5(4) . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C211 C214 H21G 109.5 . . ?
C211 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C211 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C224 C221 C223 105.6(4) . . ?
C224 C221 C22 113.2(4) . . ?
C223 C221 C22 110.4(4) . . ?
C224 C221 C222 110.7(4) . . ?
C223 C221 C222 107.2(4) . . ?
C22 C221 C222 109.5(4) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C247 C241 C24 115.3(5) . . ?
C242 C241 C24 111.6(5) . . ?
C242 C241 C244 109.2(6) . . ?
C24 C241 C244 109.6(4) . . ?
C247 C241 C245 113.1(10) . . ?
C24 C241 C245 106.8(5) . . ?
C242 C241 C243 111.8(7) . . ?
C24 C241 C243 111.9(4) . . ?
C244 C241 C243 102.2(6) . . ?
C247 C241 C246 113.1(8) . . ?
C24 C241 C246 101.6(5) . . ?
C245 C241 C246 105.8(9) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C241 C245 H24J 109.5 . . ?
C241 C245 H24K 109.5 . . ?
H24J C245 H24K 109.5 . . ?
C241 C245 H24L 109.5 . . ?
H24J C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
C241 C246 H24N 109.5 . . ?
C241 C246 H24O 109.5 . . ?
H24N C246 H24O 109.5 . . ?
C241 C246 H24M 109.5 . . ?
H24N C246 H24M 109.5 . . ?
H24O C246 H24M 109.5 . . ?
C241 C247 H24Q 109.5 . . ?
C241 C247 H24P 109.5 . . ?
H24Q C247 H24P 109.5 . . ?
C241 C247 H24R 109.5 . . ?
H24Q C247 H24R 109.5 . . ?
H24P C247 H24R 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 113(2) . . ?
C3S C2S H2SA 109.1 . . ?
C1S C2S H2SA 109.1 . . ?
C3S C2S H2SB 109.1 . . ?
C1S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.8 . . ?
C2S C3S C4S 149(2) . . ?
C2S C3S H3SA 99.6 . . ?
C4S C3S H3SA 99.6 . . ?
C2S C3S H3SB 99.6 . . ?
C4S C3S H3SB 99.6 . . ?
H3SA C3S H3SB 104.1 . . ?
C5S C4S C3S 117(2) . . ?
C5S C4S H4SA 108.0 . . ?
C3S C4S H4SA 108.0 . . ?
C5S C4S H4SB 108.0 . . ?
C3S C4S H4SB 108.0 . . ?
H4SA C4S H4SB 107.2 . . ?
C4S C5S C6S 109(2) . . ?
C4S C5S H5SA 110.0 . . ?
C6S C5S H5SA 110.0 . . ?
C4S C5S H5SB 110.0 . . ?
C6S C5S H5SB 110.0 . . ?
H5SA C5S H5SB 108.4 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_ap_abs
_database_code_depnum_ccdc_archive 'CCDC 2381406'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H35 Co P2'
_chemical_formula_sum            'C21 H35 Co P2'
_chemical_formula_weight         408.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.25753(14)
_cell_length_b                   9.93611(13)
_cell_length_c                   11.86967(16)
_cell_angle_alpha                82.9524(11)
_cell_angle_beta                 89.1001(12)
_cell_angle_gamma                83.3831(12)
_cell_volume                     1076.35(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    182.9(6)
_cell_measurement_theta_max      66.4350
_cell_measurement_theta_min      4.4890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.632
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.2077
_exptl_crystal_size_mid          0.1184
_exptl_crystal_size_min          0.0404
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11359
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.772
_diffrn_reflns_theta_max         66.772
_diffrn_reflns_theta_min         4.513
_diffrn_ambient_temperature      182.9(6)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   57.0000   60.0000 206

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337 -125.0000 -120.0000 198

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   68.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -38.0000  -90.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00  132.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -142.6457 248

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00  132.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000   42.1846 248

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  168.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 204

#__ type_ start__ end____ width___ exp.time_
  7 omega    9.00  133.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   -2.7496 248

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00   84.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 148

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00  171.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  150.0000 216

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00   69.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 11 omega   19.00   77.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 116

#__ type_ start__ end____ width___ exp.time_
 12 omega   19.00   96.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -30.0000 154

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00   96.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -60.0000 154

#__ type_ start__ end____ width___ exp.time_
 14 omega   16.00   69.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega   19.00   96.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -90.0000 154

#__ type_ start__ end____ width___ exp.time_
 16 omega    9.00  133.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  108.3395 248

#__ type_ start__ end____ width___ exp.time_
 17 omega   15.00  127.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  120.0000 224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          
'Crystal showed first degree phase transition and had to be measured at 183 K'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3515
_reflns_number_total             3767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C),
 C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75452(2) 0.23905(2) 0.31101(2) 0.01893(8) Uani 1 1 d . . . . .
P1 P 0.73909(4) 0.02900(4) 0.40205(3) 0.02845(10) Uani 1 1 d . . . . .
P2 P 0.92533(4) 0.20758(4) 0.44666(3) 0.02934(10) Uani 1 1 d . . . . .
C3 C 0.91294(17) 0.07827(15) 0.35635(12) 0.0267(3) Uani 1 1 d . . . . .
C8 C 0.74030(16) 0.44573(13) 0.25395(11) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.70122(16) 0.27724(13) 0.13847(11) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.57228(16) 0.29993(14) 0.20958(11) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.60006(16) 0.40431(14) 0.27751(11) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.533662 0.440652 0.330900 0.028 Uiso 1 1 calc R U . . .
C1 C 0.74385(17) 0.17088(15) 0.48102(12) 0.0288(3) Uani 1 1 d . . . . .
C14 C 0.42085(17) 0.25033(16) 0.21301(13) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.73409(18) 0.19354(15) 0.03820(12) 0.0284(3) Uani 1 1 d . . . . .
C18 C 0.80336(18) 0.56396(14) 0.29767(12) 0.0286(3) Uani 1 1 d . . . . .
C4 C 1.02714(18) 0.01533(17) 0.28309(14) 0.0354(4) Uani 1 1 d . . . . .
H4A H 0.987553 -0.054618 0.245178 0.053 Uiso 1 1 calc R U . . .
H4B H 1.110427 -0.026666 0.329958 0.053 Uiso 1 1 calc R U . . .
H4C H 1.058613 0.085832 0.225911 0.053 Uiso 1 1 calc R U . . .
C9 C 0.80095(16) 0.36623(13) 0.16894(11) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.895066 0.371687 0.136846 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7650(2) 0.57326(17) 0.42260(13) 0.0362(4) Uani 1 1 d . . . . .
H21A H 0.659280 0.578255 0.432447 0.054 Uiso 1 1 calc R U . . .
H21B H 0.799502 0.655223 0.445955 0.054 Uiso 1 1 calc R U . . .
H21C H 0.811613 0.492239 0.469379 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6392(2) 0.22614(19) 0.56593(13) 0.0404(4) Uani 1 1 d . . . . .
H2A H 0.642440 0.324731 0.563171 0.061 Uiso 1 1 calc R U . . .
H2B H 0.666096 0.181431 0.642145 0.061 Uiso 1 1 calc R U . . .
H2C H 0.540679 0.208450 0.548118 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7450(2) 0.03805(15) 0.07031(14) 0.0363(4) Uani 1 1 d . . . . .
H13A H 0.819368 0.009863 0.129005 0.054 Uiso 1 1 calc R U . . .
H13B H 0.771711 -0.007572 0.003068 0.054 Uiso 1 1 calc R U . . .
H13C H 0.650923 0.012744 0.099329 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8814(2) 0.2236(2) -0.01503(14) 0.0430(4) Uani 1 1 d . . . . .
H11A H 0.878452 0.321516 -0.040450 0.064 Uiso 1 1 calc R U . . .
H11B H 0.901106 0.172260 -0.080082 0.064 Uiso 1 1 calc R U . . .
H11C H 0.958555 0.196159 0.041554 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9684(2) 0.55346(18) 0.28393(15) 0.0403(4) Uani 1 1 d . . . . .
H20A H 1.012563 0.467863 0.325854 0.060 Uiso 1 1 calc R U . . .
H20B H 1.005043 0.630713 0.313799 0.060 Uiso 1 1 calc R U . . .
H20C H 0.993590 0.555058 0.203305 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3544(2) 0.2520(2) 0.33227(16) 0.0460(4) Uani 1 1 d . . . . .
H17A H 0.415662 0.189278 0.386804 0.069 Uiso 1 1 calc R U . . .
H17B H 0.256641 0.223236 0.332327 0.069 Uiso 1 1 calc R U . . .
H17C H 0.348487 0.344629 0.353768 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4183(2) 0.10469(18) 0.18365(16) 0.0414(4) Uani 1 1 d . . . . .
H16A H 0.446032 0.101142 0.103950 0.062 Uiso 1 1 calc R U . . .
H16B H 0.320205 0.077771 0.195854 0.062 Uiso 1 1 calc R U . . .
H16C H 0.487209 0.042016 0.232376 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3218(2) 0.3509(2) 0.13091(17) 0.0481(4) Uani 1 1 d . . . . .
H15A H 0.311736 0.441295 0.157094 0.072 Uiso 1 1 calc R U . . .
H15B H 0.225869 0.318768 0.128591 0.072 Uiso 1 1 calc R U . . .
H15C H 0.364859 0.356682 0.054746 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6190(2) 0.23905(18) -0.05519(13) 0.0410(4) Uani 1 1 d . . . . .
H12A H 0.525019 0.211068 -0.028418 0.061 Uiso 1 1 calc R U . . .
H12B H 0.648492 0.196467 -0.123436 0.061 Uiso 1 1 calc R U . . .
H12C H 0.610198 0.338588 -0.073138 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7339(3) 0.69499(16) 0.22624(17) 0.0503(5) Uani 1 1 d . . . . .
H19A H 0.759580 0.691487 0.146165 0.076 Uiso 1 1 calc R U . . .
H19B H 0.769999 0.774714 0.252393 0.076 Uiso 1 1 calc R U . . .
H19C H 0.627906 0.701974 0.234804 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2483(4) . ?
Co1 P2 2.2435(4) . ?
Co1 C3 2.0656(14) . ?
Co1 C8 2.0718(13) . ?
Co1 C5 2.0928(13) . ?
Co1 C6 2.0764(14) . ?
Co1 C7 2.0532(14) . ?
Co1 C1 2.0529(14) . ?
Co1 C9 2.0506(13) . ?
P1 C3 1.7926(16) . ?
P1 C1 1.7911(16) . ?
P2 C3 1.7857(16) . ?
P2 C1 1.7903(17) . ?
C3 C4 1.489(2) . ?
C8 C7 1.420(2) . ?
C8 C18 1.5190(19) . ?
C8 C9 1.426(2) . ?
C5 C6 1.463(2) . ?
C5 C10 1.5408(19) . ?
C5 C9 1.429(2) . ?
C6 C7 1.437(2) . ?
C6 C14 1.537(2) . ?
C7 H7 0.9500 . ?
C1 C2 1.496(2) . ?
C14 C17 1.536(2) . ?
C14 C16 1.532(2) . ?
C14 C15 1.538(2) . ?
C10 C13 1.537(2) . ?
C10 C11 1.539(2) . ?
C10 C12 1.540(2) . ?
C18 C21 1.531(2) . ?
C18 C20 1.527(2) . ?
C18 C19 1.543(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 74.345(15) . . ?
C3 Co1 P1 48.88(4) . . ?
C3 Co1 P2 48.75(4) . . ?
C3 Co1 C8 138.71(6) . . ?
C3 Co1 C5 116.10(6) . . ?
C3 Co1 C6 143.37(6) . . ?
C8 Co1 P1 168.01(4) . . ?
C8 Co1 P2 104.33(4) . . ?
C8 Co1 C5 68.76(5) . . ?
C8 Co1 C6 69.05(5) . . ?
C5 Co1 P1 118.58(4) . . ?
C5 Co1 P2 148.88(4) . . ?
C6 Co1 P1 109.57(4) . . ?
C6 Co1 P2 166.58(4) . . ?
C6 Co1 C5 41.09(6) . . ?
C7 Co1 P1 131.18(4) . . ?
C7 Co1 P2 126.98(4) . . ?
C7 Co1 C3 175.60(6) . . ?
C7 Co1 C8 40.27(6) . . ?
C7 Co1 C5 68.07(5) . . ?
C7 Co1 C6 40.72(5) . . ?
C7 Co1 C1 107.76(6) . . ?
C1 Co1 P1 48.96(4) . . ?
C1 Co1 P2 49.00(5) . . ?
C1 Co1 C3 68.82(6) . . ?
C1 Co1 C8 121.09(6) . . ?
C1 Co1 C5 160.71(6) . . ?
C1 Co1 C6 123.45(6) . . ?
C9 Co1 P1 151.07(4) . . ?
C9 Co1 P2 114.84(4) . . ?
C9 Co1 C3 114.89(6) . . ?
C9 Co1 C8 40.47(6) . . ?
C9 Co1 C5 40.34(5) . . ?
C9 Co1 C6 68.24(6) . . ?
C9 Co1 C7 67.11(6) . . ?
C9 Co1 C1 157.18(6) . . ?
C3 P1 Co1 60.24(5) . . ?
C1 P1 Co1 59.82(4) . . ?
C1 P1 C3 81.00(7) . . ?
C3 P2 Co1 60.42(5) . . ?
C3 P2 C1 81.21(7) . . ?
C1 P2 Co1 59.94(4) . . ?
P1 C3 Co1 70.88(5) . . ?
P2 C3 Co1 70.83(5) . . ?
P2 C3 P1 98.66(8) . . ?
C4 C3 Co1 128.14(10) . . ?
C4 C3 P1 131.51(12) . . ?
C4 C3 P2 128.89(12) . . ?
C7 C8 Co1 69.16(8) . . ?
C7 C8 C18 126.85(13) . . ?
C7 C8 C9 105.69(12) . . ?
C18 C8 Co1 132.60(9) . . ?
C9 C8 Co1 68.97(7) . . ?
C9 C8 C18 126.93(13) . . ?
C6 C5 Co1 68.86(7) . . ?
C6 C5 C10 132.59(13) . . ?
C10 C5 Co1 132.67(10) . . ?
C9 C5 Co1 68.25(7) . . ?
C9 C5 C6 106.34(12) . . ?
C9 C5 C10 120.69(13) . . ?
C5 C6 Co1 70.05(8) . . ?
C5 C6 C14 133.87(13) . . ?
C7 C6 Co1 68.77(8) . . ?
C7 C6 C5 106.28(12) . . ?
C7 C6 C14 119.34(13) . . ?
C14 C6 Co1 131.57(10) . . ?
Co1 C7 H7 125.9 . . ?
C8 C7 Co1 70.57(8) . . ?
C8 C7 C6 110.75(12) . . ?
C8 C7 H7 124.6 . . ?
C6 C7 Co1 70.51(8) . . ?
C6 C7 H7 124.6 . . ?
P1 C1 Co1 71.22(5) . . ?
P2 C1 Co1 71.06(5) . . ?
P2 C1 P1 98.54(8) . . ?
C2 C1 Co1 126.97(11) . . ?
C2 C1 P1 130.66(13) . . ?
C2 C1 P2 130.01(13) . . ?
C6 C14 C15 107.94(13) . . ?
C17 C14 C6 110.51(13) . . ?
C17 C14 C15 107.51(15) . . ?
C16 C14 C6 114.81(13) . . ?
C16 C14 C17 106.03(14) . . ?
C16 C14 C15 109.82(14) . . ?
C13 C10 C5 114.57(12) . . ?
C13 C10 C11 106.27(13) . . ?
C13 C10 C12 110.03(13) . . ?
C11 C10 C5 109.48(13) . . ?
C11 C10 C12 106.48(13) . . ?
C12 C10 C5 109.67(13) . . ?
C8 C18 C21 111.68(12) . . ?
C8 C18 C20 111.91(13) . . ?
C8 C18 C19 106.41(12) . . ?
C21 C18 C19 108.56(14) . . ?
C20 C18 C21 108.93(13) . . ?
C20 C18 C19 109.27(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Co1 C9 H9 125.1 . . ?
C8 C9 Co1 70.57(7) . . ?
C8 C9 C5 110.92(12) . . ?
C8 C9 H9 124.5 . . ?
C5 C9 Co1 71.42(7) . . ?
C5 C9 H9 124.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C3 P2 66.15(5) . . . . ?
Co1 P1 C3 C4 -124.48(15) . . . . ?
Co1 P1 C1 P2 -66.56(5) . . . . ?
Co1 P1 C1 C2 123.05(15) . . . . ?
Co1 P2 C3 P1 -66.19(5) . . . . ?
Co1 P2 C3 C4 124.03(14) . . . . ?
Co1 P2 C1 P1 66.68(5) . . . . ?
Co1 P2 C1 C2 -122.83(15) . . . . ?
Co1 C8 C7 C6 -59.20(9) . . . . ?
Co1 C8 C18 C21 -53.84(19) . . . . ?
Co1 C8 C18 C20 68.58(17) . . . . ?
Co1 C8 C18 C19 -172.14(13) . . . . ?
Co1 C8 C9 C5 60.22(9) . . . . ?
Co1 C5 C6 C7 59.51(9) . . . . ?
Co1 C5 C6 C14 -129.06(16) . . . . ?
Co1 C5 C10 C13 31.7(2) . . . . ?
Co1 C5 C10 C11 -87.57(16) . . . . ?
Co1 C5 C10 C12 155.94(12) . . . . ?
Co1 C5 C9 C8 -59.71(9) . . . . ?
Co1 C6 C7 C8 59.24(9) . . . . ?
Co1 C6 C14 C17 52.29(19) . . . . ?
Co1 C6 C14 C16 -67.55(18) . . . . ?
Co1 C6 C14 C15 169.60(12) . . . . ?
C3 P1 C1 Co1 60.71(5) . . . . ?
C3 P1 C1 P2 -5.85(6) . . . . ?
C3 P1 C1 C2 -176.25(15) . . . . ?
C3 P2 C1 Co1 -60.81(5) . . . . ?
C3 P2 C1 P1 5.87(6) . . . . ?
C3 P2 C1 C2 176.36(15) . . . . ?
C5 C6 C7 Co1 -60.35(9) . . . . ?
C5 C6 C7 C8 -1.11(15) . . . . ?
C5 C6 C14 C17 155.00(16) . . . . ?
C5 C6 C14 C16 35.2(2) . . . . ?
C5 C6 C14 C15 -87.69(19) . . . . ?
C6 C5 C10 C13 -68.8(2) . . . . ?
C6 C5 C10 C11 172.00(14) . . . . ?
C6 C5 C10 C12 55.5(2) . . . . ?
C6 C5 C9 Co1 58.56(9) . . . . ?
C6 C5 C9 C8 -1.16(14) . . . . ?
C7 C8 C18 C21 41.04(19) . . . . ?
C7 C8 C18 C20 163.46(13) . . . . ?
C7 C8 C18 C19 -77.26(18) . . . . ?
C7 C8 C9 Co1 -59.74(9) . . . . ?
C7 C8 C9 C5 0.48(14) . . . . ?
C7 C6 C14 C17 -34.45(19) . . . . ?
C7 C6 C14 C16 -154.30(13) . . . . ?
C7 C6 C14 C15 82.86(16) . . . . ?
C1 P1 C3 Co1 -60.29(5) . . . . ?
C1 P1 C3 P2 5.87(6) . . . . ?
C1 P1 C3 C4 175.23(15) . . . . ?
C1 P2 C3 Co1 60.33(5) . . . . ?
C1 P2 C3 P1 -5.87(6) . . . . ?
C1 P2 C3 C4 -175.64(14) . . . . ?
C14 C6 C7 Co1 126.74(12) . . . . ?
C14 C6 C7 C8 -174.02(11) . . . . ?
C10 C5 C6 Co1 129.17(15) . . . . ?
C10 C5 C6 C7 -171.32(13) . . . . ?
C10 C5 C6 C14 0.1(3) . . . . ?
C10 C5 C9 Co1 -127.72(12) . . . . ?
C10 C5 C9 C8 172.57(12) . . . . ?
C18 C8 C7 Co1 -128.30(13) . . . . ?
C18 C8 C7 C6 172.50(12) . . . . ?
C18 C8 C9 Co1 128.18(13) . . . . ?
C18 C8 C9 C5 -171.59(12) . . . . ?
C9 C8 C7 Co1 59.61(9) . . . . ?
C9 C8 C7 C6 0.41(15) . . . . ?
C9 C8 C18 C21 -148.50(14) . . . . ?
C9 C8 C18 C20 -26.08(19) . . . . ?
C9 C8 C18 C19 93.20(18) . . . . ?
C9 C5 C6 Co1 -58.17(9) . . . . ?
C9 C5 C6 C7 1.35(14) . . . . ?
C9 C5 C6 C14 172.77(14) . . . . ?
C9 C5 C10 C13 119.42(15) . . . . ?
C9 C5 C10 C11 0.19(18) . . . . ?
C9 C5 C10 C12 -116.30(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_prof
_database_code_depnum_ccdc_archive 'CCDC 2239463'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 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         'C23 H38 Br2 Co Cu2 N P2, (C H2 Cl2)0.9'
_chemical_formula_structural     
"[Cp'''Co P2(C Me)2 Cu2 Br2 (Me C N)] * 0.9(C H2 Cl2)"
_chemical_formula_sum            'C23.90 H39.80 Br2 Cl1.80 Co Cu2 N P2'
_chemical_formula_weight         812.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   17.9871(7)
_cell_length_b                   9.7704(2)
_cell_length_c                   20.8995(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.194(4)
_cell_angle_gamma                90
_cell_volume                     3527.15(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9037
_cell_measurement_theta_min      3.7630
_cell_measurement_theta_max      74.0530

_exptl_crystal_description       plate
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1623
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    9.898
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.749
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0193
1 0 1 0.0174
-2 5 -1 0.1167
-1 0 -1 0.0254
2 -5 1 0.1107
1 5 2 0.1147
-1 -5 -2 0.1137
1 0 -1 0.0179
-1 0 1 0.0129
1 0 0 0.0153
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 -0.0000 0.0534 -0.0057 -0.0712
1.0001 0.0000 1.0000 -0.0140 -0.0243 0.1298
-2.0013 4.9998 -1.0001 -0.2278 -0.6935 -0.3661
-1.0001 -0.0000 -1.0000 0.0140 0.0243 -0.1298
2.0013 -4.9998 1.0001 0.2278 0.6935 0.3661
0.9990 4.9999 2.0000 -0.2699 -0.7663 0.0233
-0.9990 -4.9999 -2.0000 0.2699 0.7663 -0.0233
1.0000 -0.0000 -0.9999 -0.0928 0.0357 0.0125
-1.0000 0.0000 0.9999 0.0928 -0.0357 -0.0125
1.0000 0.0000 0.0000 -0.0534 0.0057 0.0712
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8e (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.650
_oxdiff_exptl_absorpt_empirical_full_max 2.127
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            20909
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.872
_diffrn_reflns_theta_max         74.030
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7007
_reflns_number_gt                5419
_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       'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8e (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1190P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7007
_refine_ls_number_parameters     380
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.999
_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
Cu1 Cu 0.15859(5) 0.40869(8) 1.02723(4) 0.03389(19) Uani 1 1 d . . . . .
Cu2 Cu 0.15945(5) 0.21390(8) 1.11283(4) 0.03329(19) Uani 1 1 d . . . . .
Br1 Br 0.24254(3) 0.43170(6) 1.13881(3) 0.04014(16) Uani 1 1 d . . . . .
Br2 Br 0.17217(4) 0.17628(6) 0.99546(3) 0.03965(17) Uani 1 1 d . . . . .
Co1 Co 0.07500(5) 0.69140(8) 0.88229(4) 0.02537(19) Uani 1 1 d . . . . .
P1 P 0.07732(8) 0.55122(13) 0.96602(6) 0.0296(3) Uani 1 1 d . . . . .
P2 P -0.04045(8) 0.70619(13) 0.90205(6) 0.0293(3) Uani 1 1 d . . . . .
C1 C -0.0022(3) 0.5406(5) 0.8934(2) 0.0299(10) Uani 1 1 d . . . . .
C2 C -0.0378(3) 0.4270(6) 0.8475(3) 0.0377(11) Uani 1 1 d . . . . .
H2A H -0.0788 0.3840 0.8630 0.057 Uiso 1 1 calc R U . . .
H2B H 0.0019 0.3587 0.8467 0.057 Uiso 1 1 calc R U . . .
H2C H -0.0598 0.4634 0.8025 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0446(3) 0.7214(5) 0.9699(2) 0.0302(10) Uani 1 1 d . . . . .
C4 C 0.0688(4) 0.8336(6) 1.0201(3) 0.0393(12) Uani 1 1 d . . . . .
H4A H 0.0333 0.8368 1.0482 0.059 Uiso 1 1 calc R U . . .
H4B H 0.0673 0.9213 0.9970 0.059 Uiso 1 1 calc R U . . .
H4C H 0.1215 0.8162 1.0480 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1475(3) 0.6394(6) 0.8240(2) 0.0316(10) Uani 1 1 d . . . . .
C6 C 0.1868(3) 0.7315(6) 0.8788(2) 0.0322(10) Uani 1 1 d . . . . .
C7 C 0.1420(3) 0.8542(5) 0.8700(2) 0.0303(10) Uani 1 1 d . . . . .
H7A H 0.1542 0.9354 0.9002 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0771(3) 0.8439(5) 0.8138(2) 0.0298(10) Uani 1 1 d . . . . .
C9 C 0.0810(3) 0.7105(5) 0.7861(2) 0.0292(10) Uani 1 1 d . . . . .
H9A H 0.0421 0.6727 0.7460 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1699(3) 0.5014(6) 0.7993(3) 0.0384(12) Uani 1 1 d . . . . .
C11 C 0.2437(4) 0.5214(8) 0.7769(3) 0.0523(16) Uani 1 1 d . . . . .
H11A H 0.2352 0.5942 0.7434 0.078 Uiso 1 1 calc R U . . .
H11B H 0.2563 0.4360 0.7577 0.078 Uiso 1 1 calc R U . . .
H11C H 0.2867 0.5469 0.8154 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1789(4) 0.3802(6) 0.8497(3) 0.0462(14) Uani 1 1 d . . . . .
H12A H 0.1294 0.3639 0.8594 0.069 Uiso 1 1 calc R U . . .
H12B H 0.2185 0.4033 0.8911 0.069 Uiso 1 1 calc R U . . .
H12C H 0.1945 0.2975 0.8303 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1058(4) 0.4537(7) 0.7374(3) 0.0453(13) Uani 1 1 d . . . . .
H13A H 0.0981 0.5233 0.7024 0.068 Uiso 1 1 calc R U . . .
H13B H 0.0575 0.4402 0.7495 0.068 Uiso 1 1 calc R U . . .
H13C H 0.1213 0.3672 0.7211 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2659(3) 0.7275(7) 0.9317(3) 0.0411(13) Uani 1 1 d . . . . .
C15 C 0.2995(4) 0.5861(7) 0.9543(3) 0.0490(14) Uani 1 1 d . . . . .
H15A H 0.3065 0.5355 0.9159 0.073 Uiso 1 1 calc R U . . .
H15B H 0.2639 0.5357 0.9736 0.073 Uiso 1 1 calc R U . . .
H15C H 0.3496 0.5964 0.9878 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2608(4) 0.8009(8) 0.9956(3) 0.0529(16) Uani 1 1 d . . . . .
H16A H 0.3125 0.8061 1.0271 0.079 Uiso 1 1 calc R U . . .
H16B H 0.2263 0.7498 1.0158 0.079 Uiso 1 1 calc R U . . .
H16C H 0.2405 0.8936 0.9844 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3220(4) 0.8032(9) 0.9008(4) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.3265 0.7534 0.8613 0.094 Uiso 1 1 calc R U . . .
H17B H 0.3730 0.8088 0.9334 0.094 Uiso 1 1 calc R U . . .
H17C H 0.3025 0.8957 0.8879 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0206(3) 0.9561(6) 0.7828(3) 0.0339(11) Uani 1 1 d . . . . .
C19 C 0.0618(4) 1.0485(7) 0.7429(4) 0.0526(16) Uani 1 1 d . . . . .
H19A H 0.0738 0.9947 0.7074 0.079 Uiso 1 1 calc R U . . .
H19B H 0.1099 1.0843 0.7728 0.079 Uiso 1 1 calc R U . . .
H19C H 0.0278 1.1248 0.7232 0.079 Uiso 1 1 calc R U . . .
C20 C -0.0547(3) 0.9001(6) 0.7362(3) 0.0401(12) Uani 1 1 d . . . . .
H20A H -0.0805 0.8414 0.7614 0.060 Uiso 1 1 calc R U . . .
H20B H -0.0428 0.8467 0.7005 0.060 Uiso 1 1 calc R U . . .
H20C H -0.0888 0.9765 0.7166 0.060 Uiso 1 1 calc R U . . .
C21 C 0.0006(4) 1.0452(6) 0.8363(3) 0.0399(12) Uani 1 1 d . . . . .
H21A H -0.0241 0.9885 0.8632 0.060 Uiso 1 1 calc R U . . .
H21B H -0.0349 1.1183 0.8147 0.060 Uiso 1 1 calc R U . . .
H21C H 0.0481 1.0855 0.8650 0.060 Uiso 1 1 calc R U . . .
N1 N 0.2055(3) 0.0485(5) 1.1608(2) 0.0412(11) Uani 1 1 d . . . . .
C22 C 0.2265(4) -0.0586(6) 1.1771(3) 0.0478(15) Uani 1 1 d . . . . .
C23 C 0.2509(7) -0.1997(8) 1.1954(4) 0.079(3) Uani 1 1 d . . . . .
H23A H 0.2175 -0.2400 1.2203 0.119 Uiso 1 1 calc R U . . .
H23B H 0.3047 -0.2001 1.2232 0.119 Uiso 1 1 calc R U . . .
H23C H 0.2469 -0.2534 1.1550 0.119 Uiso 1 1 calc R U . . .
C1S C 0.4879(18) 1.230(3) 0.9198(14) 0.054(6) Uiso 0.25 1 d . . P A 1
H1S1 H 0.5134 1.3026 0.9516 0.065 Uiso 0.25 1 calc R U P A 1
H1S2 H 0.5140 1.2235 0.8840 0.065 Uiso 0.25 1 calc R U P A 1
Cl11 Cl 0.4883(5) 1.0544(9) 0.9647(4) 0.0646(17) Uani 0.25 1 d . . P A 1
Cl12 Cl 0.3884(6) 1.2626(10) 0.8870(4) 0.071(2) Uani 0.25 1 d . . P A 1
C2S C 0.455(2) 1.167(4) 0.934(3) 0.046(13) Uiso 0.1 1 d D . P B 2
H2S1 H 0.4841 1.1223 0.9764 0.055 Uiso 0.1 1 calc R U P B 2
H2S2 H 0.4647 1.1154 0.8968 0.055 Uiso 0.1 1 calc R U P B 2
Cl21 Cl 0.4878(18) 1.336(3) 0.9331(15) 0.094(7) Uiso 0.1 1 d D . P B 2
Cl22 Cl 0.3526(9) 1.1674(17) 0.9278(8) 0.044(3) Uiso 0.1 1 d D . P B 2
C5S C 0.4010(19) 1.108(3) 1.1301(16) 0.063(7) Uiso 0.25 1 d D . P C 1
H5SC H 0.3888 1.1562 1.1670 0.076 Uiso 0.2 1 d . U P D 1
H5SD H 0.3512 1.1162 1.0949 0.076 Uiso 0.2 1 d . U P E 1
H5SA H 0.4531 1.1328 1.1491 0.076 Uiso 0.05 1 d . U P F 1
H5SB H 0.3745 1.1508 1.1612 0.076 Uiso 0.05 1 d . U P G 1
Cl51 Cl 0.3998(3) 0.9512(9) 1.1517(4) 0.0551(16) Uani 0.25 1 d D . P C 1
Cl52 Cl 0.376(3) 1.222(5) 1.070(2) 0.089(13) Uiso 0.05 1 d D . P C 1
Cl53 Cl 0.4507(7) 1.2188(14) 1.1061(6) 0.078(3) Uani 0.2 1 d D . P C 1
C4S C 0.382(2) 1.171(3) 1.1038(18) 0.034(7) Uiso 0.15 1 d D . P H 2
H4S1 H 0.3554 1.2187 1.1329 0.041 Uiso 0.15 1 calc R U P H 2
H4S2 H 0.3414 1.1535 1.0615 0.041 Uiso 0.15 1 calc R U P H 2
Cl41 Cl 0.4009(8) 1.0246(19) 1.1362(7) 0.062(3) Uiso 0.15 1 d D . P H 2
Cl42 Cl 0.4430(13) 1.299(3) 1.0829(11) 0.095(5) Uiso 0.15 1 d . . P H 2
C6S C 0.443(3) 1.313(5) 0.9790(17) 0.066(13) Uiso 0.15 1 d D . P I 3
H6SC H 0.4455 1.3975 0.9521 0.079 Uiso 0.1 1 d . U P J 3
H6SD H 0.4902 1.2654 0.9742 0.079 Uiso 0.1 1 d . U P K 3
H6SA H 0.4850 1.2477 0.9894 0.079 Uiso 0.05 1 d . U P L 3
H6SB H 0.4204 1.3215 1.0103 0.079 Uiso 0.05 1 d . U P M 3
Cl61 Cl 0.3684(12) 1.214(2) 0.9083(11) 0.085(5) Uiso 0.15 1 d D . P I 3
Cl62 Cl 0.488(2) 1.468(3) 0.9695(17) 0.056(7) Uiso 0.05 1 d D . P I 3
Cl63 Cl 0.4613(11) 1.367(2) 1.0678(9) 0.058(4) Uiso 0.1 1 d D . P I 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1609(15) . ?
Cu1 Br2 2.3973(9) . ?
Cu1 Br1 2.4092(9) . ?
Cu1 Cu2 2.6090(10) . ?
Cu2 N1 1.960(5) . ?
Cu2 P2 2.2175(15) 3_567 ?
Cu2 Br2 2.5529(9) . ?
Cu2 Br1 2.5698(10) . ?
Co1 C9 2.052(5) . ?
Co1 C7 2.054(5) . ?
Co1 C6 2.070(5) . ?
Co1 C3 2.073(4) . ?
Co1 C8 2.074(5) . ?
Co1 C5 2.080(5) . ?
Co1 C1 2.082(5) . ?
Co1 P1 2.2134(14) . ?
Co1 P2 2.2320(15) . ?
P1 C3 1.773(5) . ?
P1 C1 1.775(5) . ?
P1 P2 2.6434(18) . ?
P2 C3 1.779(5) . ?
P2 C1 1.787(5) . ?
P2 Cu2 2.2175(15) 3_567 ?
C1 C2 1.490(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.496(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C9 1.418(7) . ?
C5 C6 1.474(8) . ?
C5 C10 1.538(8) . ?
C6 C7 1.428(8) . ?
C6 C14 1.538(7) . ?
C7 C8 1.410(7) . ?
C7 H7A 1.0000 . ?
C8 C9 1.436(7) . ?
C8 C18 1.511(7) . ?
C9 H9A 1.0000 . ?
C10 C11 1.539(8) . ?
C10 C13 1.544(9) . ?
C10 C12 1.563(8) . ?
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 C15 1.529(9) . ?
C14 C17 1.532(8) . ?
C14 C16 1.540(9) . ?
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 C20 1.532(8) . ?
C18 C21 1.536(8) . ?
C18 C19 1.551(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 C22 1.132(8) . ?
C22 C23 1.465(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1S Cl12 1.76(3) . ?
C1S Cl11 1.96(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl11 Cl11 1.771(17) 3_677 ?
C2S Cl21 1.75(4) . ?
C2S Cl22 1.81(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C5S Cl53 1.57(3) . ?
C5S Cl51 1.60(3) . ?
C5S Cl52 1.64(3) . ?
C5S H5SC 0.9775 . ?
C5S H5SD 0.9907 . ?
C5S H5SA 0.9416 . ?
C5S H5SB 0.9959 . ?
Cl52 Cl53 1.35(6) . ?
Cl52 H5SD 1.2876 . ?
Cl53 H5SA 1.2219 . ?
C4S Cl41 1.58(3) . ?
C4S Cl42 1.80(4) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C6S Cl62 1.75(3) . ?
C6S Cl63 1.87(3) . ?
C6S Cl61 1.95(3) . ?
C6S H6SC 1.0101 . ?
C6S H6SD 1.0019 . ?
C6S H6SA 0.9692 . ?
C6S H6SB 0.8610 . ?
Cl62 Cl62 1.38(7) 3_687 ?
Cl62 Cl63 2.11(4) 3_687 ?
Cl62 Cl63 2.44(4) . ?
Cl62 H6SC 1.0123 . ?
Cl63 Cl62 2.11(4) 3_687 ?
Cl63 H6SB 1.2998 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Br2 123.42(5) . . ?
P1 Cu1 Br1 130.60(5) . . ?
Br2 Cu1 Br1 105.77(4) . . ?
P1 Cu1 Cu2 138.56(5) . . ?
Br2 Cu1 Cu2 61.14(3) . . ?
Br1 Cu1 Cu2 61.45(3) . . ?
N1 Cu2 P2 128.05(16) . 3_567 ?
N1 Cu2 Br2 103.53(14) . . ?
P2 Cu2 Br2 104.93(5) 3_567 . ?
N1 Cu2 Br1 115.90(16) . . ?
P2 Cu2 Br1 102.70(5) 3_567 . ?
Br2 Cu2 Br1 96.87(3) . . ?
N1 Cu2 Cu1 150.80(15) . . ?
P2 Cu2 Cu1 79.99(4) 3_567 . ?
Br2 Cu2 Cu1 55.33(3) . . ?
Br1 Cu2 Cu1 55.44(3) . . ?
Cu1 Br1 Cu2 63.11(3) . . ?
Cu1 Br2 Cu2 63.52(3) . . ?
C9 Co1 C7 67.3(2) . . ?
C9 Co1 C6 68.3(2) . . ?
C7 Co1 C6 40.5(2) . . ?
C9 Co1 C3 162.2(2) . . ?
C7 Co1 C3 108.0(2) . . ?
C6 Co1 C3 120.2(2) . . ?
C9 Co1 C8 40.7(2) . . ?
C7 Co1 C8 39.9(2) . . ?
C6 Co1 C8 68.6(2) . . ?
C3 Co1 C8 124.6(2) . . ?
C9 Co1 C5 40.1(2) . . ?
C7 Co1 C5 68.3(2) . . ?
C6 Co1 C5 41.6(2) . . ?
C3 Co1 C5 156.2(2) . . ?
C8 Co1 C5 68.7(2) . . ?
C9 Co1 C1 113.1(2) . . ?
C7 Co1 C1 174.1(2) . . ?
C6 Co1 C1 145.4(2) . . ?
C3 Co1 C1 69.71(19) . . ?
C8 Co1 C1 136.6(2) . . ?
C5 Co1 C1 116.0(2) . . ?
C9 Co1 P1 146.77(15) . . ?
C7 Co1 P1 134.08(15) . . ?
C6 Co1 P1 109.91(15) . . ?
C3 Co1 P1 48.73(15) . . ?
C8 Co1 P1 172.03(15) . . ?
C5 Co1 P1 115.80(15) . . ?
C1 Co1 P1 48.70(15) . . ?
C9 Co1 P2 118.79(15) . . ?
C7 Co1 P2 125.54(15) . . ?
C6 Co1 P2 163.21(16) . . ?
C3 Co1 P2 48.65(15) . . ?
C8 Co1 P2 106.13(15) . . ?
C5 Co1 P2 153.05(16) . . ?
C1 Co1 P2 48.80(14) . . ?
P1 Co1 P2 72.97(5) . . ?
C3 P1 C1 84.0(2) . . ?
C3 P1 Cu1 139.06(18) . . ?
C1 P1 Cu1 135.99(18) . . ?
C3 P1 Co1 61.49(15) . . ?
C1 P1 Co1 61.78(16) . . ?
Cu1 P1 Co1 136.66(7) . . ?
C3 P1 P2 42.00(17) . . ?
C1 P1 P2 42.27(17) . . ?
Cu1 P1 P2 169.39(7) . . ?
Co1 P1 P2 53.84(4) . . ?
C3 P2 C1 83.5(2) . . ?
C3 P2 Cu2 131.64(17) . 3_567 ?
C1 P2 Cu2 133.50(18) . 3_567 ?
C3 P2 Co1 61.00(15) . . ?
C1 P2 Co1 61.22(16) . . ?
Cu2 P2 Co1 155.29(7) 3_567 . ?
C3 P2 P1 41.82(17) . . ?
C1 P2 P1 41.92(17) . . ?
Cu2 P2 P1 151.48(6) 3_567 . ?
Co1 P2 P1 53.19(4) . . ?
C2 C1 P1 133.9(4) . . ?
C2 C1 P2 129.2(4) . . ?
P1 C1 P2 95.8(2) . . ?
C2 C1 Co1 129.5(4) . . ?
P1 C1 Co1 69.52(18) . . ?
P2 C1 Co1 69.99(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 133.2(4) . . ?
C4 C3 P2 129.6(4) . . ?
P1 C3 P2 96.2(2) . . ?
C4 C3 Co1 128.8(4) . . ?
P1 C3 Co1 69.78(17) . . ?
P2 C3 Co1 70.35(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C5 C6 106.4(4) . . ?
C9 C5 C10 120.1(5) . . ?
C6 C5 C10 133.0(5) . . ?
C9 C5 Co1 68.9(3) . . ?
C6 C5 Co1 68.8(3) . . ?
C10 C5 Co1 132.6(4) . . ?
C7 C6 C5 106.3(4) . . ?
C7 C6 C14 119.3(5) . . ?
C5 C6 C14 133.7(5) . . ?
C7 C6 Co1 69.1(3) . . ?
C5 C6 Co1 69.6(3) . . ?
C14 C6 Co1 133.0(4) . . ?
C8 C7 C6 110.8(5) . . ?
C8 C7 Co1 70.8(3) . . ?
C6 C7 Co1 70.3(3) . . ?
C8 C7 H7A 124.6 . . ?
C6 C7 H7A 124.6 . . ?
Co1 C7 H7A 124.6 . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 C18 127.3(5) . . ?
C9 C8 C18 126.1(5) . . ?
C7 C8 Co1 69.3(3) . . ?
C9 C8 Co1 68.8(3) . . ?
C18 C8 Co1 132.6(3) . . ?
C5 C9 C8 110.4(5) . . ?
C5 C9 Co1 71.0(3) . . ?
C8 C9 Co1 70.5(3) . . ?
C5 C9 H9A 124.8 . . ?
C8 C9 H9A 124.8 . . ?
Co1 C9 H9A 124.8 . . ?
C5 C10 C11 108.6(5) . . ?
C5 C10 C13 110.0(5) . . ?
C11 C10 C13 106.8(4) . . ?
C5 C10 C12 115.2(4) . . ?
C11 C10 C12 111.4(5) . . ?
C13 C10 C12 104.4(5) . . ?
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 . . ?
C15 C14 C17 108.4(6) . . ?
C15 C14 C6 116.8(5) . . ?
C17 C14 C6 105.7(5) . . ?
C15 C14 C16 105.5(5) . . ?
C17 C14 C16 110.2(6) . . ?
C6 C14 C16 110.2(5) . . ?
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 . . ?
C8 C18 C20 112.5(5) . . ?
C8 C18 C21 111.4(4) . . ?
C20 C18 C21 108.7(5) . . ?
C8 C18 C19 106.7(4) . . ?
C20 C18 C19 109.6(5) . . ?
C21 C18 C19 107.8(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N1 Cu2 167.0(5) . . ?
N1 C22 C23 177.3(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl12 C1S Cl11 102.1(15) . . ?
Cl12 C1S H1S1 111.3 . . ?
Cl11 C1S H1S1 111.3 . . ?
Cl12 C1S H1S2 111.3 . . ?
Cl11 C1S H1S2 111.3 . . ?
H1S1 C1S H1S2 109.2 . . ?
Cl11 Cl11 C1S 153.5(12) 3_677 . ?
Cl21 C2S Cl22 110(3) . . ?
Cl21 C2S H2S1 109.7 . . ?
Cl22 C2S H2S1 109.7 . . ?
Cl21 C2S H2S2 109.7 . . ?
Cl22 C2S H2S2 109.7 . . ?
H2S1 C2S H2S2 108.2 . . ?
Cl53 C5S Cl51 143(2) . . ?
Cl53 C5S Cl52 50(2) . . ?
Cl51 C5S Cl52 147(3) . . ?
Cl53 C5S H5SC 101.4 . . ?
Cl51 C5S H5SC 102.3 . . ?
Cl52 C5S H5SC 101.5 . . ?
Cl53 C5S H5SD 100.8 . . ?
Cl51 C5S H5SD 101.7 . . ?
Cl52 C5S H5SD 51.8 . . ?
H5SC C5S H5SD 101.2 . . ?
Cl53 C5S H5SA 51.0 . . ?
Cl51 C5S H5SA 102.4 . . ?
Cl52 C5S H5SA 100.3 . . ?
H5SC C5S H5SA 88.0 . . ?
H5SD C5S H5SA 151.7 . . ?
Cl53 C5S H5SB 110.0 . . ?
Cl51 C5S H5SB 99.8 . . ?
Cl52 C5S H5SB 97.6 . . ?
H5SC C5S H5SB 14.9 . . ?
H5SD C5S H5SB 87.4 . . ?
H5SA C5S H5SB 102.9 . . ?
Cl53 Cl52 C5S 63(2) . . ?
Cl53 Cl52 H5SD 99.3 . . ?
C5S Cl52 H5SD 37.2 . . ?
Cl52 Cl53 C5S 67.8(19) . . ?
Cl52 Cl53 H5SA 104.4 . . ?
C5S Cl53 H5SA 36.8 . . ?
Cl41 C4S Cl42 131(2) . . ?
Cl41 C4S H4S1 104.4 . . ?
Cl42 C4S H4S1 104.4 . . ?
Cl41 C4S H4S2 104.4 . . ?
Cl42 C4S H4S2 104.4 . . ?
H4S1 C4S H4S2 105.6 . . ?
Cl62 C6S Cl63 84.7(18) . . ?
Cl62 C6S Cl61 126(3) . . ?
Cl63 C6S Cl61 142(3) . . ?
Cl62 C6S H6SC 29.9 . . ?
Cl63 C6S H6SC 107.4 . . ?
Cl61 C6S H6SC 96.5 . . ?
Cl62 C6S H6SD 87.3 . . ?
Cl63 C6S H6SD 108.0 . . ?
Cl61 C6S H6SD 96.8 . . ?
H6SC C6S H6SD 98.4 . . ?
Cl62 C6S H6SA 103.5 . . ?
Cl63 C6S H6SA 92.9 . . ?
Cl61 C6S H6SA 100.1 . . ?
H6SC C6S H6SA 120.3 . . ?
H6SD C6S H6SA 23.2 . . ?
Cl62 C6S H6SB 109.2 . . ?
Cl63 C6S H6SB 37.9 . . ?
Cl61 C6S H6SB 105.0 . . ?
H6SC C6S H6SB 116.7 . . ?
H6SD C6S H6SB 135.5 . . ?
H6SA C6S H6SB 113.4 . . ?
Cl62 Cl62 C6S 109(3) 3_687 . ?
Cl62 Cl62 Cl63 86(3) 3_687 3_687 ?
C6S Cl62 Cl63 165(2) . 3_687 ?
Cl62 Cl62 Cl63 60(2) 3_687 . ?
C6S Cl62 Cl63 49.6(13) . . ?
Cl63 Cl62 Cl63 145.6(17) 3_687 . ?
Cl62 Cl62 H6SC 131.1 3_687 . ?
C6S Cl62 H6SC 29.8 . . ?
Cl63 Cl62 H6SC 138.2 3_687 . ?
Cl63 Cl62 H6SC 74.2 . . ?
C6S Cl63 Cl62 80.0(17) . 3_687 ?
C6S Cl63 Cl62 45.7(12) . . ?
Cl62 Cl63 Cl62 34.3(17) 3_687 . ?
C6S Cl63 H6SB 24.0 . . ?
Cl62 Cl63 H6SB 96.5 3_687 . ?
Cl62 Cl63 H6SB 63.4 . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.149



####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2239462'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H76 Co2 Cu4 I4 N2 P4'
_chemical_formula_sum            'C46 H76 Co2 Cu4 I4 N2 P4'
_chemical_formula_weight         1660.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6970(6)
_cell_length_b                   16.4574(6)
_cell_length_c                   15.5867(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.667(3)
_cell_angle_gamma                90
_cell_volume                     3235.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9082
_cell_measurement_theta_min      3.5031
_cell_measurement_theta_max      62.3086

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    21.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_reflns_number            15292
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.920
_diffrn_reflns_theta_max         62.333
_diffrn_reflns_theta_full        65.500
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             5012
_reflns_number_gt                4288
_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.
 SQUEEZE function of PLATON was applied. Details are given below.

;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0374P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5012
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.003
_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 0.5715(3) 0.8805(2) 0.4635(2) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.6896(3) 0.8787(2) 0.4880(3) 0.0249(9) Uani 1 1 d . . . . .
H2A H 0.7180 0.9340 0.4859 0.037 Uiso 1 1 calc R U . . .
H2B H 0.7224 0.8441 0.4473 0.037 Uiso 1 1 calc R U . . .
H2C H 0.7055 0.8570 0.5466 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3873(3) 0.8928(2) 0.4219(2) 0.0161(8) Uani 1 1 d . . . . .
C4 C 0.2717(3) 0.9073(2) 0.3934(3) 0.0247(9) Uani 1 1 d . . . . .
H4A H 0.2611 0.9642 0.3756 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2305 0.8958 0.4413 0.037 Uiso 1 1 calc R U . . .
H4C H 0.2482 0.8716 0.3446 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5120(3) 0.67182(19) 0.4970(2) 0.0153(8) Uani 1 1 d . . . . .
C6 C 0.3960(3) 0.6801(2) 0.4818(2) 0.0141(7) Uani 1 1 d . . . . .
C7 C 0.3713(3) 0.68980(19) 0.3904(2) 0.0149(7) Uani 1 1 d . . . . .
H7 H 0.3016 0.6962 0.3618 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4638(3) 0.68870(19) 0.3484(2) 0.0136(7) Uani 1 1 d . . . . .
C9 C 0.5494(3) 0.6782(2) 0.4152(2) 0.0142(7) Uani 1 1 d . . . . .
H9 H 0.6220 0.6757 0.4061 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5878(3) 0.6501(2) 0.5787(2) 0.0191(8) Uani 1 1 d . . . . .
C11 C 0.3052(3) 0.6685(2) 0.5383(2) 0.0190(8) Uani 1 1 d . . . . .
C12 C 0.4707(3) 0.6858(2) 0.2517(2) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.7011(3) 0.6413(2) 0.5549(3) 0.0247(9) Uani 1 1 d . . . . .
H13A H 0.7030 0.5980 0.5120 0.037 Uiso 1 1 calc R U . . .
H13B H 0.7491 0.6277 0.6067 0.037 Uiso 1 1 calc R U . . .
H13C H 0.7234 0.6926 0.5307 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5930(3) 0.7153(2) 0.6498(2) 0.0235(9) Uani 1 1 d . . . . .
H14A H 0.5211 0.7272 0.6635 0.035 Uiso 1 1 calc R U . . .
H14B H 0.6247 0.7650 0.6294 0.035 Uiso 1 1 calc R U . . .
H14C H 0.6362 0.6954 0.7017 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5579(3) 0.5669(2) 0.6145(3) 0.0278(9) Uani 1 1 d . . . . .
H15A H 0.4897 0.5714 0.6378 0.042 Uiso 1 1 calc R U . . .
H15B H 0.6127 0.5499 0.6604 0.042 Uiso 1 1 calc R U . . .
H15C H 0.5521 0.5266 0.5679 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3286(3) 0.6909(2) 0.6335(2) 0.0257(9) Uani 1 1 d . . . . .
H16A H 0.3868 0.6571 0.6605 0.039 Uiso 1 1 calc R U . . .
H16B H 0.2652 0.6818 0.6625 0.039 Uiso 1 1 calc R U . . .
H16C H 0.3491 0.7483 0.6387 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2731(3) 0.5778(2) 0.5308(3) 0.0234(8) Uani 1 1 d . . . . .
H17A H 0.3336 0.5439 0.5532 0.035 Uiso 1 1 calc R U . . .
H17B H 0.2516 0.5642 0.4701 0.035 Uiso 1 1 calc R U . . .
H17C H 0.2138 0.5678 0.5645 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2083(3) 0.7192(2) 0.5022(3) 0.0255(9) Uani 1 1 d . . . . .
H18A H 0.1513 0.7120 0.5389 0.038 Uiso 1 1 calc R U . . .
H18B H 0.1837 0.7013 0.4433 0.038 Uiso 1 1 calc R U . . .
H18C H 0.2281 0.7768 0.5014 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5774(3) 0.7176(2) 0.2287(2) 0.0228(8) Uani 1 1 d . . . . .
H19A H 0.6351 0.6857 0.2594 0.034 Uiso 1 1 calc R U . . .
H19B H 0.5856 0.7748 0.2457 0.034 Uiso 1 1 calc R U . . .
H19C H 0.5798 0.7127 0.1663 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4599(3) 0.5954(2) 0.2262(3) 0.0269(9) Uani 1 1 d . . . . .
H20A H 0.5169 0.5642 0.2589 0.040 Uiso 1 1 calc R U . . .
H20B H 0.4648 0.5897 0.1642 0.040 Uiso 1 1 calc R U . . .
H20C H 0.3911 0.5749 0.2394 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3796(3) 0.7327(2) 0.2018(2) 0.0227(8) Uani 1 1 d . . . . .
H21A H 0.3837 0.7271 0.1397 0.034 Uiso 1 1 calc R U . . .
H21B H 0.3849 0.7902 0.2178 0.034 Uiso 1 1 calc R U . . .
H21C H 0.3119 0.7108 0.2158 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4720(3) 0.9010(2) 0.0473(3) 0.0209(8) Uani 1 1 d . . . . .
C23 C 0.4405(3) 0.8819(3) -0.0432(2) 0.0326(10) Uani 1 1 d . . . . .
H23A H 0.3830 0.9183 -0.0663 0.049 Uiso 1 1 calc R U . . .
H23B H 0.4160 0.8255 -0.0485 0.049 Uiso 1 1 calc R U . . .
H23C H 0.5013 0.8892 -0.0759 0.049 Uiso 1 1 calc R U . . .
Co1 Co 0.46886(4) 0.78286(3) 0.43810(3) 0.01203(13) Uani 1 1 d . . . . .
Cu1 Cu 0.52191(4) 0.95524(3) 0.23748(3) 0.01928(13) Uani 1 1 d . . . . .
Cu2 Cu 0.54882(4) 1.07953(3) 0.33975(3) 0.02216(13) Uani 1 1 d . . . . .
I2 I 0.37643(2) 1.07820(2) 0.23415(2) 0.02332(8) Uani 1 1 d . . . . .
I1 I 0.70897(2) 1.03146(2) 0.26814(2) 0.02456(8) Uani 1 1 d . . . . .
P2 P 0.46291(7) 0.88893(5) 0.52534(6) 0.0163(2) Uani 1 1 d . . . . .
P1 P 0.49650(7) 0.89339(5) 0.36073(6) 0.01469(19) Uani 1 1 d . . . . .
N1 N 0.4969(2) 0.91638(18) 0.1179(2) 0.0210(7) 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 C2 1.505(5) . ?
C1 P2 1.776(4) . ?
C1 P1 1.779(3) . ?
C1 Co1 2.077(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.502(5) . ?
C3 P1 1.771(4) . ?
C3 P2 1.780(3) . ?
C3 Co1 2.085(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C9 1.415(5) . ?
C5 C6 1.470(5) . ?
C5 C10 1.547(5) . ?
C5 Co1 2.089(3) . ?
C6 C7 1.430(5) . ?
C6 C11 1.543(5) . ?
C6 Co1 2.080(3) . ?
C7 C8 1.410(5) . ?
C7 Co1 2.054(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(5) . ?
C8 C12 1.519(5) . ?
C8 Co1 2.083(3) . ?
C9 Co1 2.056(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.533(5) . ?
C10 C14 1.538(5) . ?
C10 C15 1.542(5) . ?
C11 C16 1.525(5) . ?
C11 C18 1.538(5) . ?
C11 C17 1.548(5) . ?
C12 C21 1.526(5) . ?
C12 C19 1.535(5) . ?
C12 C20 1.542(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.137(5) . ?
C22 C23 1.456(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Co1 P2 2.2195(10) . ?
Co1 P1 2.2327(10) . ?
Cu1 N1 1.961(3) . ?
Cu1 P1 2.2304(10) . ?
Cu1 Cu2 2.5913(7) . ?
Cu1 I1 2.6794(5) . ?
Cu1 I2 2.7363(5) . ?
Cu2 P2 2.1878(10) 3_676 ?
Cu2 I1 2.5560(6) . ?
Cu2 I2 2.5814(6) . ?
P2 Cu2 2.1878(10) 3_676 ?
P2 P1 2.6503(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
C2 C1 P2 132.7(3) . . ?
C2 C1 P1 130.1(3) . . ?
P2 C1 P1 96.40(16) . . ?
C2 C1 Co1 128.2(2) . . ?
P2 C1 Co1 69.83(12) . . ?
P1 C1 Co1 70.28(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 129.7(3) . . ?
C4 C3 P2 132.8(3) . . ?
P1 C3 P2 96.55(16) . . ?
C4 C3 Co1 128.9(3) . . ?
P1 C3 Co1 70.21(12) . . ?
P2 C3 Co1 69.58(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C5 C6 106.4(3) . . ?
C9 C5 C10 121.1(3) . . ?
C6 C5 C10 132.1(3) . . ?
C9 C5 Co1 68.75(19) . . ?
C6 C5 Co1 69.01(18) . . ?
C10 C5 Co1 132.1(2) . . ?
C7 C6 C5 105.7(3) . . ?
C7 C6 C11 119.3(3) . . ?
C5 C6 C11 134.2(3) . . ?
C7 C6 Co1 68.77(18) . . ?
C5 C6 Co1 69.70(18) . . ?
C11 C6 Co1 132.7(2) . . ?
C8 C7 C6 111.3(3) . . ?
C8 C7 Co1 71.22(18) . . ?
C6 C7 Co1 70.75(18) . . ?
C8 C7 H7 124.3 . . ?
C6 C7 H7 124.3 . . ?
Co1 C7 H7 125.3 . . ?
C7 C8 C9 105.5(3) . . ?
C7 C8 C12 127.5(3) . . ?
C9 C8 C12 126.4(3) . . ?
C7 C8 Co1 68.94(19) . . ?
C9 C8 Co1 68.79(18) . . ?
C12 C8 Co1 133.5(2) . . ?
C5 C9 C8 111.1(3) . . ?
C5 C9 Co1 71.33(19) . . ?
C8 C9 Co1 70.89(18) . . ?
C5 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
Co1 C9 H9 124.9 . . ?
C13 C10 C14 106.2(3) . . ?
C13 C10 C15 106.4(3) . . ?
C14 C10 C15 110.5(3) . . ?
C13 C10 C5 109.5(3) . . ?
C14 C10 C5 113.7(3) . . ?
C15 C10 C5 110.3(3) . . ?
C16 C11 C18 106.4(3) . . ?
C16 C11 C6 116.8(3) . . ?
C18 C11 C6 110.1(3) . . ?
C16 C11 C17 109.0(3) . . ?
C18 C11 C17 107.7(3) . . ?
C6 C11 C17 106.5(3) . . ?
C8 C12 C21 111.3(3) . . ?
C8 C12 C19 112.0(3) . . ?
C21 C12 C19 110.2(3) . . ?
C8 C12 C20 105.8(3) . . ?
C21 C12 C20 108.5(3) . . ?
C19 C12 C20 108.9(3) . . ?
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 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 179.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 Co1 C9 66.64(13) . . ?
C7 Co1 C1 169.81(14) . . ?
C9 Co1 C1 111.57(13) . . ?
C7 Co1 C6 40.48(13) . . ?
C9 Co1 C6 67.92(13) . . ?
C1 Co1 C6 149.25(14) . . ?
C7 Co1 C8 39.84(13) . . ?
C9 Co1 C8 40.32(13) . . ?
C1 Co1 C8 132.31(14) . . ?
C6 Co1 C8 68.55(13) . . ?
C7 Co1 C3 109.44(13) . . ?
C9 Co1 C3 162.97(14) . . ?
C1 Co1 C3 69.14(13) . . ?
C6 Co1 C3 120.78(14) . . ?
C8 Co1 C3 125.98(13) . . ?
C7 Co1 C5 67.85(13) . . ?
C9 Co1 C5 39.91(14) . . ?
C1 Co1 C5 117.78(13) . . ?
C6 Co1 C5 41.29(13) . . ?
C8 Co1 C5 68.33(13) . . ?
C3 Co1 C5 155.94(14) . . ?
C7 Co1 P2 138.25(10) . . ?
C9 Co1 P2 144.93(10) . . ?
C1 Co1 P2 48.71(10) . . ?
C6 Co1 P2 113.03(10) . . ?
C8 Co1 P2 174.68(9) . . ?
C3 Co1 P2 48.71(10) . . ?
C5 Co1 P2 116.39(10) . . ?
C7 Co1 P1 122.57(10) . . ?
C9 Co1 P1 118.47(10) . . ?
C1 Co1 P1 48.58(10) . . ?
C6 Co1 P1 160.58(9) . . ?
C8 Co1 P1 103.77(10) . . ?
C3 Co1 P1 48.29(10) . . ?
C5 Co1 P1 154.21(10) . . ?
P2 Co1 P1 73.07(4) . . ?
N1 Cu1 P1 130.25(9) . . ?
N1 Cu1 Cu2 146.85(9) . . ?
P1 Cu1 Cu2 81.51(3) . . ?
N1 Cu1 I1 111.38(9) . . ?
P1 Cu1 I1 105.89(3) . . ?
Cu2 Cu1 I1 57.990(17) . . ?
N1 Cu1 I2 100.88(9) . . ?
P1 Cu1 I2 100.90(3) . . ?
Cu2 Cu1 I2 57.888(16) . . ?
I1 Cu1 I2 103.865(18) . . ?
P2 Cu2 I1 129.75(3) 3_676 . ?
P2 Cu2 I2 117.88(3) 3_676 . ?
I1 Cu2 I2 112.19(2) . . ?
P2 Cu2 Cu1 139.44(4) 3_676 . ?
I1 Cu2 Cu1 62.733(17) . . ?
I2 Cu2 Cu1 63.873(17) . . ?
Cu2 I2 Cu1 58.239(16) . . ?
Cu2 I1 Cu1 59.277(16) . . ?
C1 P2 C3 83.23(16) . . ?
C1 P2 Cu2 133.13(12) . 3_676 ?
C3 P2 Cu2 140.61(12) . 3_676 ?
C1 P2 Co1 61.46(11) . . ?
C3 P2 Co1 61.70(11) . . ?
Cu2 P2 Co1 141.85(5) 3_676 . ?
C1 P2 P1 41.83(11) . . ?
C3 P2 P1 41.61(12) . . ?
Cu2 P2 P1 163.84(5) 3_676 . ?
Co1 P2 P1 53.70(3) . . ?
C3 P1 C1 83.40(16) . . ?
C3 P1 Cu1 131.80(12) . . ?
C1 P1 Cu1 135.61(12) . . ?
C3 P1 Co1 61.50(11) . . ?
C1 P1 Co1 61.14(11) . . ?
Cu1 P1 Co1 152.20(5) . . ?
C3 P1 P2 41.84(11) . . ?
C1 P1 P2 41.77(12) . . ?
Cu1 P1 P2 154.43(5) . . ?
Co1 P1 P2 53.24(3) . . ?
C22 N1 Cu1 171.1(3) . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-2

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.000 0.500 262 72 ' '
2 0.500 0.500 1.000 262 72 ' '
_platon_squeeze_details          
;
Several chlorine positions of a molecule dichloromethane could be found but
the solvent was disordered over at least four positions and thus was squeezed.
;



####################################################################### 
# 
# 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_em196
_database_code_depnum_ccdc_archive 'CCDC 2381407'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H64 Co2 P2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38 H64 Co2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         700.69
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   8.6880(2)
_cell_length_b                   11.8823(2)
_cell_length_c                   17.8344(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.643(2)
_cell_angle_gamma                90
_cell_volume                     1840.35(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    3395
_cell_measurement_theta_min      3.7168
_cell_measurement_theta_max      70.5771
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    8.044
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_T_min  0.63856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirrors

_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546

# number of measured reflections (redundant set)
_diffrn_reflns_number            6866
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_theta_max         70.71
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3431
# number of observed reflections (> n sig(I))
_reflns_number_gt                3180
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0951P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3431
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.093

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Co1 Co Uani 0.95859(4) 0.12022(3) 0.94370(2) 1.000 0.0145(1) d . . .
P1 P Uani 1.04059(7) -0.05961(5) 0.93467(3) 1.000 0.0208(2) d . . .
C1 C Uani 0.8723(3) -0.0304(2) 0.99172(13) 1.000 0.0219(7) d . . .
C2 C Uani 0.7093(3) -0.0695(3) 0.98073(16) 1.000 0.0309(8) d . . .
C3 C Uani 1.0341(3) 0.23143(19) 0.85872(12) 1.000 0.0164(6) d . . .
C4 C Uani 0.8880(3) 0.17805(19) 0.83528(12) 1.000 0.0161(6) d . . .
C5 C Uani 0.7781(2) 0.20934(19) 0.88996(12) 1.000 0.0161(6) d . . .
C6 C Uani 0.8472(2) 0.27859(19) 0.94651(12) 1.000 0.0151(6) d . . .
C7 C Uani 1.0045(3) 0.2917(2) 0.92676(12) 1.000 0.0166(6) d . . .
C8 C Uani 1.1887(3) 0.2439(2) 0.82018(12) 1.000 0.0208(6) d . . .
C9 C Uani 1.2988(3) 0.3194(2) 0.86712(15) 1.000 0.0263(7) d . . .
C10 C Uani 1.2756(3) 0.1329(2) 0.80806(16) 1.000 0.0281(8) d . . .
C11 C Uani 1.1626(3) 0.3060(2) 0.74502(14) 1.000 0.0288(7) d . . .
C12 C Uani 0.8327(3) 0.1140(2) 0.76483(14) 1.000 0.0221(7) d . . .
C13 C Uani 0.9540(3) 0.0446(3) 0.72522(14) 1.000 0.0310(8) d . . .
C14 C Uani 0.7625(4) 0.2007(3) 0.70956(15) 1.000 0.0336(8) d . . .
C15 C Uani 0.7062(3) 0.0293(2) 0.78406(15) 1.000 0.0303(8) d . . .
C16 C Uani 0.7656(3) 0.3388(2) 1.00895(12) 1.000 0.0182(6) d . . .
C17 C Uani 0.8763(3) 0.3680(2) 1.07445(13) 1.000 0.0222(7) d . . .
C18 C Uani 0.6325(3) 0.2670(2) 1.03771(14) 1.000 0.0253(7) d . . .
C19 C Uani 0.6995(3) 0.4481(2) 0.97548(13) 1.000 0.0239(7) d . . .
H2A H Uiso 0.65530 -0.02030 0.94460 1.000 0.0460 c R . .
H2B H Uiso 0.65730 -0.06700 1.02880 1.000 0.0460 c R . .
H2C H Uiso 0.70850 -0.14690 0.96170 1.000 0.0460 c R . .
H5 H Uiso 0.67320 0.18680 0.88860 1.000 0.0190 c R . .
H7 H Uiso 1.07900 0.33420 0.95460 1.000 0.0200 c R . .
H9A H Uiso 1.25440 0.39490 0.87110 1.000 0.0390 c R . .
H9B H Uiso 1.39820 0.32410 0.84270 1.000 0.0390 c R . .
H9C H Uiso 1.31370 0.28710 0.91740 1.000 0.0390 c R . .
H10A H Uiso 1.30490 0.10000 0.85680 1.000 0.0420 c R . .
H10B H Uiso 1.36830 0.14760 0.77960 1.000 0.0420 c R . .
H10C H Uiso 1.20880 0.08020 0.78000 1.000 0.0420 c R . .
H11A H Uiso 1.09580 0.26060 0.71170 1.000 0.0430 c R . .
H11B H Uiso 1.26180 0.31790 0.72150 1.000 0.0430 c R . .
H11C H Uiso 1.11370 0.37890 0.75410 1.000 0.0430 c R . .
H13A H Uiso 1.03490 0.09460 0.70750 1.000 0.0460 c R . .
H13B H Uiso 0.90570 0.00520 0.68240 1.000 0.0460 c R . .
H13C H Uiso 0.99910 -0.01040 0.76040 1.000 0.0460 c R . .
H14A H Uiso 0.84310 0.25220 0.69330 1.000 0.0500 c R . .
H14B H Uiso 0.68210 0.24350 0.73440 1.000 0.0500 c R . .
H14C H Uiso 0.71750 0.16150 0.66580 1.000 0.0500 c R . .
H15A H Uiso 0.66840 -0.00780 0.73810 1.000 0.0450 c R . .
H15B H Uiso 0.62110 0.06900 0.80740 1.000 0.0450 c R . .
H15C H Uiso 0.74850 -0.02730 0.81890 1.000 0.0450 c R . .
H17A H Uiso 0.92460 0.29910 1.09390 1.000 0.0330 c R . .
H17B H Uiso 0.81910 0.40440 1.11430 1.000 0.0330 c R . .
H17C H Uiso 0.95600 0.41940 1.05700 1.000 0.0330 c R . .
H18A H Uiso 0.56050 0.24960 0.99600 1.000 0.0380 c R . .
H18B H Uiso 0.57860 0.30880 1.07640 1.000 0.0380 c R . .
H18C H Uiso 0.67360 0.19680 1.05910 1.000 0.0380 c R . .
H19A H Uiso 0.78260 0.49200 0.95370 1.000 0.0360 c R . .
H19B H Uiso 0.65180 0.49210 1.01500 1.000 0.0360 c R . .
H19C H Uiso 0.62200 0.43000 0.93630 1.000 0.0360 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2596(7) . . yes
Co1 C1 2.130(2) . . yes
Co1 C3 2.129(2) . . yes
Co1 C4 2.126(2) . . yes
Co1 C5 2.101(2) . . yes
Co1 C6 2.117(2) . . yes
Co1 C7 2.100(2) . . yes
Co1 P1 2.2855(6) . 3_757 yes
Co1 C1 2.128(2) . 3_757 yes
P1 C1 1.838(3) . . yes
P1 C1 1.839(2) . 3_757 yes
C1 C2 1.498(4) . . no
C3 C4 1.469(4) . . no
C3 C7 1.439(3) . . no
C3 C8 1.533(4) . . no
C4 C5 1.433(3) . . no
C4 C12 1.534(3) . . no
C5 C6 1.421(3) . . no
C6 C7 1.430(3) . . no
C6 C16 1.517(3) . . no
C8 C9 1.541(4) . . no
C8 C10 1.538(3) . . no
C8 C11 1.541(3) . . no
C12 C13 1.527(4) . . no
C12 C14 1.540(4) . . no
C12 C15 1.536(4) . . no
C16 C17 1.532(3) . . no
C16 C18 1.537(4) . . no
C16 C19 1.534(3) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C5 H5 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 C1 49.41(7) . . . yes
P1 Co1 C3 115.60(7) . . . yes
P1 Co1 C4 108.92(6) . . . yes
P1 Co1 C5 132.61(6) . . . yes
P1 Co1 C6 170.89(6) . . . yes
P1 Co1 C7 147.76(7) . . . yes
P1 Co1 P1 77.13(2) . . 3_757 yes
P1 Co1 C1 49.46(7) . . 3_757 yes
C1 Co1 C3 158.02(9) . . . yes
C1 Co1 C4 122.80(9) . . . yes
C1 Co1 C5 109.90(9) . . . yes
C1 Co1 C6 124.82(9) . . . yes
C1 Co1 C7 160.71(9) . . . yes
P1 Co1 C1 49.08(7) 3_757 . . yes
C1 Co1 C1 66.82(10) . . 3_757 yes
C3 Co1 C4 40.40(9) . . . yes
C3 Co1 C5 66.64(9) . . . yes
C3 Co1 C6 67.39(9) . . . yes
C3 Co1 C7 39.77(8) . . . yes
P1 Co1 C3 151.50(7) 3_757 . . yes
C1 Co1 C3 118.34(10) 3_757 . . yes
C4 Co1 C5 39.64(9) . . . yes
C4 Co1 C6 67.30(9) . . . yes
C4 Co1 C7 66.83(9) . . . yes
P1 Co1 C4 163.36(7) 3_757 . . yes
C1 Co1 C4 146.23(9) 3_757 . . yes
C5 Co1 C6 39.38(8) . . . yes
C5 Co1 C7 65.64(9) . . . yes
P1 Co1 C5 125.02(6) 3_757 . . yes
C1 Co1 C5 174.09(9) 3_757 . . yes
C6 Co1 C7 39.63(9) . . . yes
P1 Co1 C6 104.28(6) 3_757 . . yes
C1 Co1 C6 137.90(9) 3_757 . . yes
P1 Co1 C7 116.55(6) 3_757 . . yes
C1 Co1 C7 115.69(10) 3_757 . . yes
P1 Co1 C1 49.07(7) 3_757 . 3_757 yes
Co1 P1 C1 61.61(8) . . . yes
Co1 P1 Co1 102.87(3) . . 3_757 yes
Co1 P1 C1 61.54(8) . . 3_757 yes
Co1 P1 C1 60.99(8) 3_757 . . yes
C1 P1 C1 79.20(11) . . 3_757 yes
Co1 P1 C1 61.04(8) 3_757 . 3_757 yes
Co1 C1 P1 68.98(8) . . . yes
Co1 C1 C2 123.40(19) . . . yes
Co1 C1 Co1 113.18(12) . . 3_757 yes
Co1 C1 P1 69.88(8) . . 3_757 yes
P1 C1 C2 129.27(19) . . . yes
Co1 C1 P1 69.94(9) 3_757 . . yes
P1 C1 P1 100.80(13) . . 3_757 yes
Co1 C1 C2 123.42(19) 3_757 . . yes
P1 C1 C2 129.93(19) 3_757 . . yes
Co1 C1 P1 69.01(8) 3_757 . 3_757 yes
Co1 C3 C4 69.70(13) . . . yes
Co1 C3 C7 69.04(13) . . . yes
Co1 C3 C8 132.14(17) . . . yes
C4 C3 C7 106.3(2) . . . no
C4 C3 C8 132.45(19) . . . no
C7 C3 C8 120.7(2) . . . no
Co1 C4 C3 69.90(12) . . . yes
Co1 C4 C5 69.23(12) . . . yes
Co1 C4 C12 131.29(16) . . . yes
C3 C4 C5 106.35(18) . . . no
C3 C4 C12 134.0(2) . . . no
C5 C4 C12 119.1(2) . . . no
Co1 C5 C4 71.13(12) . . . yes
Co1 C5 C6 70.94(11) . . . yes
C4 C5 C6 110.91(17) . . . no
Co1 C6 C5 69.68(12) . . . yes
Co1 C6 C7 69.52(12) . . . yes
Co1 C6 C16 131.32(16) . . . yes
C5 C6 C7 106.00(18) . . . no
C5 C6 C16 126.68(17) . . . no
C7 C6 C16 126.9(2) . . . no
Co1 C7 C3 71.19(13) . . . yes
Co1 C7 C6 70.85(13) . . . yes
C3 C7 C6 110.4(2) . . . no
C3 C8 C9 110.54(19) . . . no
C3 C8 C10 114.8(2) . . . no
C3 C8 C11 109.1(2) . . . no
C9 C8 C10 106.0(2) . . . no
C9 C8 C11 105.51(19) . . . no
C10 C8 C11 110.42(19) . . . no
C4 C12 C13 116.3(2) . . . no
C4 C12 C14 107.5(2) . . . no
C4 C12 C15 110.6(2) . . . no
C13 C12 C14 109.3(2) . . . no
C13 C12 C15 104.9(2) . . . no
C14 C12 C15 108.0(2) . . . no
C6 C16 C17 111.7(2) . . . no
C6 C16 C18 110.81(19) . . . no
C6 C16 C19 106.94(18) . . . no
C17 C16 C18 109.47(19) . . . no
C17 C16 C19 108.96(19) . . . no
C18 C16 C19 108.8(2) . . . no
C1 C2 H2A 110.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
Co1 C5 H5 125.00 . . . no
C4 C5 H5 125.00 . . . no
C6 C5 H5 125.00 . . . no
Co1 C7 H7 125.00 . . . no
C3 C7 H7 125.00 . . . no
C6 C7 H7 125.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 110.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 110.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 110.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 110.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 110.00 . . . no
C12 C14 H14A 110.00 . . . no
C12 C14 H14B 109.00 . . . no
C12 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C16 C18 H18A 109.00 . . . no
C16 C18 H18B 109.00 . . . no
C16 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C16 C19 H19A 109.00 . . . no
C16 C19 H19B 109.00 . . . no
C16 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no

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
C3 Co1 P1 C1 -160.66(11) . . . . no
C4 Co1 P1 C1 -117.42(11) . . . . no
C5 Co1 P1 C1 -79.68(12) . . . . no
C7 Co1 P1 C1 166.26(15) . . . . no
P1 Co1 P1 C1 46.45(9) 3_757 . . . no
C1 Co1 P1 C1 92.91(12) 3_757 . . . no
C1 Co1 P1 Co1 -46.45(9) . . . 3_757 no
C3 Co1 P1 Co1 152.89(8) . . . 3_757 no
C4 Co1 P1 Co1 -163.87(8) . . . 3_757 no
C5 Co1 P1 Co1 -126.13(8) . . . 3_757 no
C7 Co1 P1 Co1 119.80(12) . . . 3_757 no
P1 Co1 P1 Co1 0.00(3) 3_757 . . 3_757 no
C1 Co1 P1 Co1 46.46(9) 3_757 . . 3_757 no
C1 Co1 P1 C1 -92.91(12) . . . 3_757 no
C3 Co1 P1 C1 106.43(12) . . . 3_757 no
C4 Co1 P1 C1 149.67(12) . . . 3_757 no
C5 Co1 P1 C1 -172.59(12) . . . 3_757 no
C7 Co1 P1 C1 73.35(15) . . . 3_757 no
P1 Co1 P1 C1 -46.46(9) 3_757 . . 3_757 no
C1 Co1 P1 Co1 46.82(9) . 3_757 . . no
P1 Co1 P1 Co1 -0.02(8) 3_757 3_757 . . no
C1 Co1 P1 Co1 -46.75(9) 3_757 3_757 . . no
C3 Co1 P1 Co1 120.54(15) 3_757 3_757 . . no
C5 Co1 P1 Co1 -133.46(8) 3_757 3_757 . . no
C6 Co1 P1 Co1 -170.74(6) 3_757 3_757 . . no
C7 Co1 P1 Co1 148.84(8) 3_757 3_757 . . no
P1 Co1 P1 C1 -46.82(9) 3_757 3_757 . . no
C1 Co1 P1 C1 -93.56(13) 3_757 3_757 . . no
C3 Co1 P1 C1 73.72(17) 3_757 3_757 . . no
C5 Co1 P1 C1 179.73(11) 3_757 3_757 . . no
C6 Co1 P1 C1 142.44(10) 3_757 3_757 . . no
C7 Co1 P1 C1 102.02(12) 3_757 3_757 . . no
C1 Co1 P1 C1 93.56(13) . 3_757 . 3_757 no
C3 Co1 C1 P1 52.9(3) . . . . no
C4 Co1 C1 P1 87.46(11) . . . . no
C5 Co1 C1 P1 129.64(8) . . . . no
C6 Co1 C1 P1 171.09(7) . . . . no
P1 Co1 C1 P1 -110.76(10) 3_757 . . . no
C1 Co1 C1 P1 -55.65(9) 3_757 . . . no
P1 Co1 C1 C2 -124.0(2) . . . . no
C3 Co1 C1 C2 -71.1(4) . . . . no
C4 Co1 C1 C2 -36.5(2) . . . . no
C5 Co1 C1 C2 5.7(2) . . . . no
C6 Co1 C1 C2 47.1(2) . . . . no
P1 Co1 C1 C2 125.3(2) 3_757 . . . no
C1 Co1 C1 C2 -179.6(2) 3_757 . . . no
P1 Co1 C1 Co1 55.65(9) . . . 3_757 no
C3 Co1 C1 Co1 108.6(3) . . . 3_757 no
C4 Co1 C1 Co1 143.11(10) . . . 3_757 no
C5 Co1 C1 Co1 -174.71(10) . . . 3_757 no
C6 Co1 C1 Co1 -133.26(10) . . . 3_757 no
P1 Co1 C1 Co1 -55.11(8) 3_757 . . 3_757 no
C1 Co1 C1 Co1 -0.03(12) 3_757 . . 3_757 no
P1 Co1 C1 P1 110.76(10) . . . 3_757 no
C3 Co1 C1 P1 163.7(2) . . . 3_757 no
C4 Co1 C1 P1 -161.78(9) . . . 3_757 no
C5 Co1 C1 P1 -119.60(9) . . . 3_757 no
C6 Co1 C1 P1 -78.15(11) . . . 3_757 no
C1 Co1 C1 P1 55.11(9) 3_757 . . 3_757 no
C7 Co1 C5 C6 -38.65(12) . . . . no
P1 Co1 C5 C6 67.72(13) 3_757 . . . no
P1 Co1 C4 C12 24.0(2) . . . . no
C1 Co1 C4 C12 -29.3(3) . . . . no
C3 Co1 C4 C12 131.6(3) . . . . no
C5 Co1 C4 C12 -111.1(3) . . . . no
C6 Co1 C4 C12 -147.2(3) . . . . no
C1 Co1 C6 C5 -78.82(15) . . . . no
C3 Co1 C6 C5 80.24(13) . . . . no
C4 Co1 C6 C5 36.29(12) . . . . no
P1 Co1 C1 Co1 -55.13(8) . 3_757 . . no
P1 Co1 C1 Co1 55.59(8) 3_757 3_757 . . no
C1 Co1 C1 Co1 0.00(10) 3_757 3_757 . . no
C3 Co1 C1 Co1 156.23(10) 3_757 3_757 . . no
C4 Co1 C1 Co1 114.82(16) 3_757 3_757 . . no
C6 Co1 C1 Co1 -116.91(12) 3_757 3_757 . . no
C7 Co1 C1 Co1 -158.97(10) 3_757 3_757 . . no
P1 Co1 C1 P1 110.72(10) 3_757 3_757 . . no
C1 Co1 C1 P1 55.13(9) 3_757 3_757 . . no
C3 Co1 C1 P1 -148.64(8) 3_757 3_757 . . no
C4 Co1 C1 P1 169.95(13) 3_757 3_757 . . no
C6 Co1 C1 P1 -61.78(14) 3_757 3_757 . . no
C7 Co1 C1 P1 -103.84(9) 3_757 3_757 . . no
P1 Co1 C1 C2 124.5(2) . 3_757 . . no
P1 Co1 C1 C2 -124.8(2) 3_757 3_757 . . no
C1 Co1 C1 C2 179.6(2) 3_757 3_757 . . no
C3 Co1 C1 C2 -24.1(2) 3_757 3_757 . . no
C4 Co1 C1 C2 -65.6(3) 3_757 3_757 . . no
C6 Co1 C1 C2 62.7(3) 3_757 3_757 . . no
C7 Co1 C1 C2 20.7(2) 3_757 3_757 . . no
P1 Co1 C1 P1 -110.72(10) . 3_757 . 3_757 no
C7 Co1 C4 C5 -79.25(14) . . . . no
C1 Co1 C4 C5 178.73(15) 3_757 . . . no
C1 Co1 C3 C7 164.9(2) . . . . no
C4 Co1 C3 C7 117.6(2) . . . . no
C5 Co1 C3 C7 79.44(15) . . . . no
C6 Co1 C3 C7 36.51(14) . . . . no
P1 Co1 C3 C7 -41.5(2) 3_757 . . . no
C7 Co1 C4 C12 169.7(3) . . . . no
C1 Co1 C4 C12 67.6(3) 3_757 . . . no
P1 Co1 C3 C4 89.52(13) . . . . no
C1 Co1 C3 C4 47.3(3) . . . . no
C5 Co1 C3 C4 -38.12(13) . . . . no
C6 Co1 C3 C4 -81.05(14) . . . . no
C7 Co1 C3 C4 -117.6(2) . . . . no
P1 Co1 C3 C4 -159.09(12) 3_757 . . . no
C1 Co1 C3 C4 145.43(13) 3_757 . . . no
P1 Co1 C3 C7 -152.92(12) . . . . no
C4 Co1 C5 C6 -121.14(18) . . . . no
C4 Co1 C6 C7 -80.58(14) . . . . no
C5 Co1 C6 C7 -116.87(17) . . . . no
P1 Co1 C6 C7 114.57(12) 3_757 . . . no
C1 Co1 C6 C7 71.18(18) 3_757 . . . no
C1 Co1 C3 C7 -97.01(16) 3_757 . . . no
P1 Co1 C3 C8 -40.0(2) . . . . no
C1 Co1 C3 C8 -82.2(3) . . . . no
C4 Co1 C3 C8 -129.5(3) . . . . no
C5 Co1 C3 C8 -167.6(2) . . . . no
C6 Co1 C3 C8 149.5(2) . . . . no
C7 Co1 C3 C8 113.0(3) . . . . no
P1 Co1 C3 C8 71.4(3) 3_757 . . . no
C1 Co1 C3 C8 15.9(2) 3_757 . . . no
C3 Co1 C5 C6 -82.31(13) . . . . no
C3 Co1 C6 C7 -36.64(13) . . . . no
C1 Co1 C7 C3 104.21(15) 3_757 . . . no
P1 Co1 C7 C6 170.87(10) . . . . no
C3 Co1 C7 C6 120.56(19) . . . . no
C4 Co1 C7 C6 81.88(14) . . . . no
C1 Co1 C6 C16 42.7(2) . . . . no
P1 Co1 C4 C3 -107.58(12) . . . . no
C1 Co1 C4 C3 -160.90(13) . . . . no
C5 Co1 C4 C3 117.34(18) . . . . no
C6 Co1 C4 C3 81.28(13) . . . . no
P1 Co1 C7 C3 50.3(2) . . . . no
C7 Co1 C6 C5 116.87(17) . . . . no
P1 Co1 C6 C5 -128.56(11) 3_757 . . . no
C1 Co1 C6 C5 -171.94(13) 3_757 . . . no
C1 Co1 C6 C7 164.31(13) . . . . no
C6 Co1 C4 C5 -36.06(12) . . . . no
C1 Co1 C5 C6 121.07(12) . . . . no
P1 Co1 C5 C4 -65.18(14) . . . . no
C7 Co1 C4 C3 38.09(13) . . . . no
C1 Co1 C4 C3 -63.9(2) 3_757 . . . no
C5 Co1 C7 C6 38.41(12) . . . . no
P1 Co1 C7 C6 -80.15(13) 3_757 . . . no
C1 Co1 C7 C6 -135.23(13) 3_757 . . . no
C3 Co1 C6 C16 -158.3(2) . . . . no
P1 Co1 C5 C6 173.68(9) . . . . no
C1 Co1 C6 C16 -50.4(2) 3_757 . . . no
C1 Co1 C5 C4 -117.79(14) . . . . no
P1 Co1 C4 C5 135.08(11) . . . . no
C1 Co1 C4 C5 81.76(15) . . . . no
C3 Co1 C4 C5 -117.34(18) . . . . no
P1 Co1 C7 C3 159.29(12) 3_757 . . . no
P1 Co1 C5 C4 -171.14(11) 3_757 . . . no
C4 Co1 C7 C3 -38.68(14) . . . . no
C5 Co1 C7 C3 -82.15(15) . . . . no
C3 Co1 C5 C4 38.84(13) . . . . no
P1 Co1 C6 C16 -7.1(2) 3_757 . . . no
C5 Co1 C6 C16 121.5(2) . . . . no
C6 Co1 C7 C3 -120.56(19) . . . . no
C4 Co1 C6 C16 157.8(2) . . . . no
C7 Co1 C6 C16 -121.6(2) . . . . no
C6 Co1 C5 C4 121.14(18) . . . . no
C7 Co1 C5 C4 82.50(14) . . . . no
C1 P1 C1 Co1 -62.75(9) 3_757 . . 3_757 no
Co1 P1 C1 P1 -63.44(9) 3_757 3_757 . . no
Co1 P1 C1 Co1 -126.10(8) . . . 3_757 no
C1 P1 C1 Co1 63.36(9) 3_757 . . . no
Co1 P1 C1 P1 62.75(8) 3_757 . . 3_757 no
C1 P1 C1 Co1 -62.69(9) 3_757 3_757 . . no
C1 P1 C1 C2 179.9(3) 3_757 . . . no
Co1 P1 C1 C2 -117.2(3) . 3_757 . . no
Co1 P1 C1 C2 116.6(3) 3_757 3_757 . . no
C1 P1 C1 P1 -0.02(13) 3_757 3_757 . . no
Co1 P1 C1 C2 -117.3(3) 3_757 . . . no
Co1 P1 C1 Co1 126.10(8) 3_757 . . . no
Co1 P1 C1 Co1 126.13(8) . 3_757 . 3_757 no
Co1 P1 C1 P1 62.69(8) . 3_757 . . no
Co1 P1 C1 P1 -63.36(8) . . . 3_757 no
C1 P1 C1 P1 0.00(12) 3_757 . . 3_757 no
C1 P1 C1 C2 -179.9(3) 3_757 3_757 . . no
Co1 P1 C1 C2 116.6(3) . . . . no
Co1 P1 C1 Co1 -126.13(8) 3_757 3_757 . . no
C7 C3 C4 C12 171.8(2) . . . . no
Co1 C3 C4 C5 59.95(15) . . . . no
Co1 C3 C4 C12 -128.6(3) . . . . no
C8 C3 C4 Co1 129.1(3) . . . . no
C8 C3 C4 C5 -170.9(2) . . . . no
C8 C3 C4 C12 0.6(4) . . . . no
Co1 C3 C7 C6 -60.22(16) . . . . no
C7 C3 C8 C11 -111.9(2) . . . . no
Co1 C3 C8 C10 35.0(3) . . . . no
C4 C3 C7 Co1 60.05(15) . . . . no
C7 C3 C4 Co1 -59.62(15) . . . . no
C7 C3 C4 C5 0.3(2) . . . . no
C7 C3 C8 C9 3.7(3) . . . . no
C7 C3 C8 C10 123.6(2) . . . . no
Co1 C3 C8 C9 -84.9(2) . . . . no
C4 C3 C8 C10 -66.2(3) . . . . no
Co1 C3 C8 C11 159.51(17) . . . . no
C4 C3 C8 C9 173.9(2) . . . . no
C8 C3 C7 C6 172.3(2) . . . . no
C4 C3 C8 C11 58.3(3) . . . . no
C8 C3 C7 Co1 -127.5(2) . . . . no
C4 C3 C7 C6 -0.2(3) . . . . no
C5 C4 C12 C15 -37.6(3) . . . . no
C3 C4 C12 C15 151.8(2) . . . . no
C5 C4 C12 C14 80.0(3) . . . . no
Co1 C4 C5 C6 60.00(16) . . . . no
C5 C4 C12 C13 -157.1(2) . . . . no
C3 C4 C12 C13 32.3(4) . . . . no
C3 C4 C12 C14 -90.6(3) . . . . no
C3 C4 C5 C6 -0.4(3) . . . . no
C12 C4 C5 Co1 126.6(2) . . . . no
C12 C4 C5 C6 -173.4(2) . . . . no
Co1 C4 C12 C13 -70.0(3) . . . . no
Co1 C4 C12 C14 167.1(2) . . . . no
Co1 C4 C12 C15 49.5(3) . . . . no
C3 C4 C5 Co1 -60.38(15) . . . . no
Co1 C5 C6 C7 60.38(15) . . . . no
C4 C5 C6 Co1 -60.11(16) . . . . no
C4 C5 C6 C7 0.3(3) . . . . no
C4 C5 C6 C16 172.9(2) . . . . no
Co1 C5 C6 C16 -127.0(2) . . . . no
C7 C6 C16 C18 -152.5(2) . . . . no
C7 C6 C16 C19 89.0(3) . . . . no
C7 C6 C16 C17 -30.1(3) . . . . no
Co1 C6 C7 C3 60.43(16) . . . . no
C5 C6 C7 Co1 -60.48(15) . . . . no
C5 C6 C7 C3 -0.1(3) . . . . no
C16 C6 C7 Co1 126.9(2) . . . . no
C16 C6 C7 C3 -172.6(2) . . . . no
Co1 C6 C16 C17 64.3(3) . . . . no
Co1 C6 C16 C18 -58.1(3) . . . . no
Co1 C6 C16 C19 -176.56(15) . . . . no
C5 C6 C16 C17 158.8(2) . . . . no
C5 C6 C16 C18 36.4(3) . . . . no
C5 C6 C16 C19 -82.1(3) . . . . no

#===END
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2239461'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 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         'C75 H105 Co3 O12 P6 W3'
_chemical_formula_sum            'C75 H105 Co3 O12 P6 W3'
_chemical_formula_weight         2112.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   10.34490(10)
_cell_length_b                   24.9146(2)
_cell_length_c                   32.2794(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.5370(10)
_cell_angle_gamma                90
_cell_volume                     8293.59(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    13717
_cell_measurement_theta_min      3.7960
_cell_measurement_theta_max      66.3890

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.016
_shelx_estimated_absorpt_T_min   0.147
_shelx_estimated_absorpt_T_max   0.812
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 16 1 0.0104 0.0148 16.0024 0.9912 -0.0712 0.2677 0.9512
0 -16 -1 0.0104 -0.0148 -16.0024 -0.9912 0.0712 -0.2677 -0.9512
-7 1 -2 0.1137 -6.9908 1.0002 -2.0099 -0.3120 0.9812 -0.2460
7 1 2 0.1063 6.9927 0.9998 2.0089 0.3084 -0.9451 0.3643
0 8 18 0.0082 -0.0004 8.0391 17.9852 -0.7829 -0.2314 0.5675
0 -8 -18 0.0082 0.0004 -8.0391 -17.9852 0.7829 0.2314 -0.5675
_exptl_absorpt_coefficient_mu    13.568
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            29666
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.270
_diffrn_reflns_theta_max         66.391
_diffrn_reflns_theta_full        66.391
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             13943
_reflns_number_gt                12105
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0636P)²+1.0181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13943
_refine_ls_number_parameters     925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_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
W2 W 0.71368(2) 0.35782(2) 0.74054(2) 0.02054(8) Uani 1 1 d . . . . .
W3 W 1.05925(2) 0.27541(2) 0.93583(2) 0.02031(8) Uani 1 1 d . . . . .
W1 W 1.26740(2) 0.19023(2) 0.73438(2) 0.02135(8) Uani 1 1 d . . . . .
Co3 Co 1.19461(9) 0.13875(3) 0.86209(3) 0.01962(19) Uani 1 1 d . . . . .
Co1 Co 0.96620(9) 0.27999(3) 0.64818(3) 0.02122(19) Uani 1 1 d . . . . .
Co2 Co 0.87586(8) 0.41222(3) 0.86534(3) 0.01943(19) Uani 1 1 d . . . . .
P3 P 0.84796(14) 0.36358(5) 0.80738(4) 0.0210(3) Uani 1 1 d . . . . .
P4 P 0.95908(14) 0.33184(5) 0.87973(4) 0.0203(3) Uani 1 1 d . . . . .
P5 P 1.11975(14) 0.21882(5) 0.87806(4) 0.0204(3) Uani 1 1 d . . . . .
P6 P 1.17704(14) 0.18691(5) 0.80348(4) 0.0206(3) Uani 1 1 d . . . . .
P1 P 1.08394(14) 0.24358(5) 0.70252(4) 0.0210(3) Uani 1 1 d . . . . .
P2 P 0.88677(14) 0.31020(5) 0.70648(4) 0.0206(3) Uani 1 1 d . . . . .
O1 O 1.4659(5) 0.20300(19) 0.66610(14) 0.0394(11) Uani 1 1 d . . . . .
O5 O 0.6319(4) 0.24408(16) 0.77404(13) 0.0308(9) Uani 1 1 d . . . . .
C62 C 1.1286(5) 0.0698(2) 0.89144(17) 0.0226(11) Uani 1 1 d . . . . .
O7 O 0.4968(4) 0.41566(18) 0.78796(14) 0.0380(10) Uani 1 1 d . . . . .
O8 O 0.7733(5) 0.47142(16) 0.69995(13) 0.0370(10) Uani 1 1 d . . . . .
C16 C 1.2923(7) 0.2740(3) 0.6026(2) 0.0396(15) Uani 1 1 d . . . . .
H16A H 1.2833 0.2750 0.6325 0.059 Uiso 1 1 calc R U . . .
H16B H 1.2866 0.3106 0.5914 0.059 Uiso 1 1 calc R U . . .
H16C H 1.3764 0.2584 0.5974 0.059 Uiso 1 1 calc R U . . .
O4 O 1.3719(4) 0.30492(15) 0.76454(14) 0.0314(9) Uani 1 1 d . . . . .
O9 O 0.7828(5) 0.22092(18) 0.94175(14) 0.0380(10) Uani 1 1 d . . . . .
O11 O 1.3419(5) 0.32615(19) 0.93519(14) 0.0392(10) Uani 1 1 d . . . . .
O3 O 1.5028(4) 0.12830(17) 0.78064(13) 0.0306(9) Uani 1 1 d . . . . .
C25 C 0.8589(7) 0.4078(2) 0.55078(19) 0.0368(15) Uani 1 1 d . . . . .
H25A H 0.8074 0.3839 0.5318 0.055 Uiso 1 1 calc R U . . .
H25B H 0.9496 0.4071 0.5440 0.055 Uiso 1 1 calc R U . . .
H25C H 0.8253 0.4444 0.5478 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9053(6) 0.3315(2) 0.59910(17) 0.0270(12) Uani 1 1 d . . . . .
C18 C 0.8647(7) 0.1812(2) 0.58376(18) 0.0339(14) Uani 1 1 d . . . . .
O10 O 0.9947(5) 0.35995(19) 1.00381(14) 0.0458(12) Uani 1 1 d . . . . .
C14 C 1.1825(6) 0.2394(3) 0.58109(19) 0.0358(14) Uani 1 1 d . . . . .
O2 O 1.1353(5) 0.08463(17) 0.69337(14) 0.0409(11) Uani 1 1 d . . . . .
C4 C 1.3366(5) 0.2627(3) 0.75424(18) 0.0289(14) Uani 1 1 d . . . . .
O6 O 0.4941(4) 0.33347(19) 0.67000(14) 0.0397(11) Uani 1 1 d . . . . .
O12 O 1.1646(5) 0.19446(18) 1.00554(14) 0.0426(12) Uani 1 1 d . . . . .
C72 C 1.0033(6) 0.0536(2) 0.91084(18) 0.0291(13) Uani 1 1 d . . . . .
C15 C 1.1890(8) 0.2470(3) 0.5337(2) 0.050(2) Uani 1 1 d . . . . .
H15A H 1.2740 0.2352 0.5257 0.076 Uiso 1 1 calc R U . . .
H15B H 1.1762 0.2849 0.5266 0.076 Uiso 1 1 calc R U . . .
H15C H 1.1209 0.2255 0.5188 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7176(7) 0.1809(3) 0.5877(2) 0.0433(17) Uani 1 1 d . . . . .
H19A H 0.6754 0.2063 0.5678 0.065 Uiso 1 1 calc R U . . .
H19B H 0.7000 0.1913 0.6160 0.065 Uiso 1 1 calc R U . . .
H19C H 0.6835 0.1447 0.5819 0.065 Uiso 1 1 calc R U . . .
C2 C 1.1837(6) 0.1215(2) 0.70943(18) 0.0308(13) Uani 1 1 d . . . . .
C9 C 1.0488(6) 0.2604(2) 0.59232(17) 0.0289(13) Uani 1 1 d . . . . .
C50 C 1.1686(7) 0.4548(3) 0.9343(2) 0.0371(15) Uani 1 1 d . . . . .
H50A H 1.1169 0.4493 0.9581 0.056 Uiso 1 1 calc R U . . .
H50B H 1.2561 0.4665 0.9442 0.056 Uiso 1 1 calc R U . . .
H50C H 1.1738 0.4210 0.9190 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7099(6) 0.3896(2) 0.6058(2) 0.0332(14) Uani 1 1 d . . . . .
H23A H 0.7029 0.3754 0.6339 0.050 Uiso 1 1 calc R U . . .
H23B H 0.6581 0.3674 0.5857 0.050 Uiso 1 1 calc R U . . .
H23C H 0.6776 0.4266 0.6044 0.050 Uiso 1 1 calc R U . . .
C17 C 1.2128(7) 0.1806(3) 0.5924(2) 0.0432(17) Uani 1 1 d . . . . .
H17A H 1.3031 0.1726 0.5875 0.065 Uiso 1 1 calc R U . . .
H17B H 1.1550 0.1570 0.5752 0.065 Uiso 1 1 calc R U . . .
H17C H 1.1997 0.1747 0.6218 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6411(6) 0.4386(2) 0.92925(18) 0.0298(13) Uani 1 1 d . . . . .
C68 C 1.1444(6) 0.0211(2) 0.81557(17) 0.0248(12) Uani 1 1 d . . . . .
C61 C 1.1882(6) 0.0552(2) 0.85366(17) 0.0232(11) Uani 1 1 d . . . . .
C36 C 0.8753(6) 0.4948(2) 0.85457(17) 0.0232(12) Uani 1 1 d . . . . .
C65 C 1.5728(6) 0.1279(3) 0.8874(2) 0.0347(14) Uani 1 1 d . . . . .
H65A H 1.5847 0.0959 0.8705 0.052 Uiso 1 1 calc R U . . .
H65B H 1.6561 0.1383 0.9017 0.052 Uiso 1 1 calc R U . . .
H65C H 1.5398 0.1574 0.8694 0.052 Uiso 1 1 calc R U . . .
C66 C 1.5246(7) 0.0662(3) 0.9454(2) 0.0397(15) Uani 1 1 d . . . . .
H66A H 1.4636 0.0578 0.9661 0.060 Uiso 1 1 calc R U . . .
H66B H 1.6100 0.0742 0.9594 0.060 Uiso 1 1 calc R U . . .
H66C H 1.5317 0.0354 0.9268 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9650(6) 0.4819(2) 0.89059(17) 0.0242(12) Uani 1 1 d . . . . .
C40 C 0.6761(7) 0.3927(3) 0.9599(2) 0.0403(16) Uani 1 1 d . . . . .
H40A H 0.6020 0.3851 0.9761 0.060 Uiso 1 1 calc R U . . .
H40B H 0.7508 0.4033 0.9787 0.060 Uiso 1 1 calc R U . . .
H40C H 0.6978 0.3605 0.9444 0.060 Uiso 1 1 calc R U . . .
C49 C 1.1975(6) 0.5087(3) 0.8719(2) 0.0369(15) Uani 1 1 d . . . . .
H49A H 1.2074 0.4760 0.8556 0.055 Uiso 1 1 calc R U . . .
H49B H 1.2822 0.5195 0.8851 0.055 Uiso 1 1 calc R U . . .
H49C H 1.1629 0.5375 0.8536 0.055 Uiso 1 1 calc R U . . .
C59 C 1.3453(5) 0.0994(2) 0.89861(17) 0.0226(11) Uani 1 1 d . . . . .
C28 C 0.5764(6) 0.3943(2) 0.77114(18) 0.0271(13) Uani 1 1 d . . . . .
C44 C 0.7580(6) 0.5329(2) 0.79003(18) 0.0286(13) Uani 1 1 d . . . . .
H44A H 0.7242 0.4970 0.7832 0.043 Uiso 1 1 calc R U . . .
H44B H 0.7686 0.5527 0.7643 0.043 Uiso 1 1 calc R U . . .
H44C H 0.6972 0.5521 0.8065 0.043 Uiso 1 1 calc R U . . .
C3 C 1.4160(6) 0.1501(2) 0.76434(18) 0.0284(13) Uani 1 1 d . . . . .
C26 C 0.6629(5) 0.2851(2) 0.76234(18) 0.0252(12) Uani 1 1 d . . . . .
C45 C 0.9298(7) 0.5857(2) 0.8274(2) 0.0323(14) Uani 1 1 d . . . . .
H45A H 0.9278 0.6082 0.8025 0.048 Uiso 1 1 calc R U . . .
H45B H 1.0178 0.5854 0.8411 0.048 Uiso 1 1 calc R U . . .
H45C H 0.8695 0.6002 0.8466 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9851(6) 0.5038(2) 0.78624(19) 0.0318(13) Uani 1 1 d . . . . .
H46A H 0.9541 0.4684 0.7768 0.048 Uiso 1 1 calc R U . . .
H46B H 1.0706 0.5002 0.8014 0.048 Uiso 1 1 calc R U . . .
H46C H 0.9917 0.5273 0.7622 0.048 Uiso 1 1 calc R U . . .
C74 C 1.0361(7) 0.0027(3) 0.9370(2) 0.0383(15) Uani 1 1 d . . . . .
H74A H 0.9615 -0.0071 0.9523 0.057 Uiso 1 1 calc R U . . .
H74B H 1.1112 0.0099 0.9567 0.057 Uiso 1 1 calc R U . . .
H74C H 1.0563 -0.0269 0.9186 0.057 Uiso 1 1 calc R U . . .
C57 C 1.3850(6) 0.2441(2) 0.85397(18) 0.0275(12) Uani 1 1 d . . . . .
H57A H 1.3740 0.2823 0.8475 0.041 Uiso 1 1 calc R U . . .
H57B H 1.4437 0.2280 0.8351 0.041 Uiso 1 1 calc R U . . .
H57C H 1.4217 0.2399 0.8827 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7566(6) 0.4533(2) 0.90479(18) 0.0270(12) Uani 1 1 d . . . . .
C63 C 1.2271(6) 0.0972(2) 0.91758(17) 0.0248(12) Uani 1 1 d . . . . .
H63 H 1.2141 0.1118 0.9441 0.030 Uiso 1 1 calc R U . . .
C69 C 1.1165(6) -0.0368(2) 0.83026(19) 0.0302(13) Uani 1 1 d . . . . .
H69A H 1.0462 -0.0360 0.8489 0.045 Uiso 1 1 calc R U . . .
H69B H 1.1948 -0.0516 0.8451 0.045 Uiso 1 1 calc R U . . .
H69C H 1.0910 -0.0593 0.8061 0.045 Uiso 1 1 calc R U . . .
C48 C 1.0923(7) 0.5495(3) 0.9316(2) 0.0402(16) Uani 1 1 d . . . . .
H48A H 1.0538 0.5782 0.9139 0.060 Uiso 1 1 calc R U . . .
H48B H 1.1787 0.5606 0.9432 0.060 Uiso 1 1 calc R U . . .
H48C H 1.0372 0.5425 0.9543 0.060 Uiso 1 1 calc R U . . .
C6 C 1.0575(6) 0.3143(2) 0.70152(16) 0.0224(11) Uani 1 1 d . . . . .
C64 C 1.4752(6) 0.1157(2) 0.91962(19) 0.0299(13) Uani 1 1 d . . . . .
C21 C 0.8845(8) 0.1673(3) 0.5382(2) 0.0433(17) Uani 1 1 d . . . . .
H21A H 0.8444 0.1325 0.5312 0.065 Uiso 1 1 calc R U . . .
H21B H 0.9775 0.1655 0.5345 0.065 Uiso 1 1 calc R U . . .
H21C H 0.8442 0.1950 0.5199 0.065 Uiso 1 1 calc R U . . .
C43 C 0.8894(6) 0.5281(2) 0.81507(18) 0.0274(12) Uani 1 1 d . . . . .
C75 C 0.9621(7) 0.0981(3) 0.9403(2) 0.0415(16) Uani 1 1 d . . . . .
H75A H 0.9517 0.1320 0.9250 0.062 Uiso 1 1 calc R U . . .
H75B H 1.0287 0.1023 0.9634 0.062 Uiso 1 1 calc R U . . .
H75C H 0.8796 0.0882 0.9512 0.062 Uiso 1 1 calc R U . . .
C1 C 1.3889(6) 0.1976(2) 0.6886(2) 0.0299(13) Uani 1 1 d . . . . .
C60 C 1.3199(5) 0.0747(2) 0.85900(17) 0.0222(11) Uani 1 1 d . . . . .
H60 H 1.3814 0.0714 0.8388 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9311(7) 0.4267(2) 0.62507(19) 0.0363(15) Uani 1 1 d . . . . .
H24A H 0.8940 0.4629 0.6230 0.054 Uiso 1 1 calc R U . . .
H24B H 1.0205 0.4276 0.6171 0.054 Uiso 1 1 calc R U . . .
H24C H 0.9302 0.4138 0.6537 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8880(6) 0.4560(2) 0.92001(17) 0.0260(12) Uani 1 1 d . . . . .
H38 H 0.9213 0.4425 0.9462 0.031 Uiso 1 1 calc R U . . .
C70 C 1.2535(6) 0.0153(2) 0.78589(19) 0.0293(13) Uani 1 1 d . . . . .
H70A H 1.2222 -0.0062 0.7617 0.044 Uiso 1 1 calc R U . . .
H70B H 1.3284 -0.0025 0.8005 0.044 Uiso 1 1 calc R U . . .
H70C H 1.2792 0.0509 0.7767 0.044 Uiso 1 1 calc R U . . .
C54 C 1.1285(6) 0.2241(2) 0.9796(2) 0.0313(14) Uani 1 1 d . . . . .
C67 C 1.4634(6) 0.1629(3) 0.94957(19) 0.0330(14) Uani 1 1 d . . . . .
H67A H 1.4219 0.1933 0.9345 0.050 Uiso 1 1 calc R U . . .
H67B H 1.5500 0.1735 0.9612 0.050 Uiso 1 1 calc R U . . .
H67C H 1.4108 0.1521 0.9721 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7510(6) 0.4764(2) 0.86471(17) 0.0229(11) Uani 1 1 d . . . . .
H35 H 0.6740 0.4793 0.8467 0.028 Uiso 1 1 calc R U . . .
C58 C 0.8999(5) 0.1739(2) 0.82507(18) 0.0276(12) Uani 1 1 d . . . . .
H58A H 0.8596 0.1666 0.8510 0.041 Uiso 1 1 calc R U . . .
H58B H 0.8898 0.1426 0.8068 0.041 Uiso 1 1 calc R U . . .
H58C H 0.8577 0.2051 0.8112 0.041 Uiso 1 1 calc R U . . .
C73 C 0.8848(6) 0.0427(2) 0.88060(19) 0.0311(13) Uani 1 1 d . . . . .
H73A H 0.8691 0.0737 0.8622 0.047 Uiso 1 1 calc R U . . .
H73B H 0.8087 0.0367 0.8963 0.047 Uiso 1 1 calc R U . . .
H73C H 0.9006 0.0108 0.8640 0.047 Uiso 1 1 calc R U . . .
C47 C 1.1039(6) 0.4980(2) 0.90551(19) 0.0286(13) Uani 1 1 d . . . . .
C41 C 0.5228(6) 0.4253(3) 0.9007(2) 0.0383(15) Uani 1 1 d . . . . .
H41A H 0.5001 0.4563 0.8828 0.057 Uiso 1 1 calc R U . . .
H41B H 0.4502 0.4168 0.9172 0.057 Uiso 1 1 calc R U . . .
H41C H 0.5415 0.3944 0.8834 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9194(6) 0.2382(2) 0.59256(16) 0.0266(12) Uani 1 1 d . . . . .
C29 C 0.7563(6) 0.4306(2) 0.71552(18) 0.0294(13) Uani 1 1 d . . . . .
C71 C 1.0273(6) 0.0437(2) 0.78975(18) 0.0292(13) Uani 1 1 d . . . . .
H71A H 0.9530 0.0452 0.8068 0.044 Uiso 1 1 calc R U . . .
H71B H 1.0063 0.0204 0.7657 0.044 Uiso 1 1 calc R U . . .
H71C H 1.0473 0.0799 0.7802 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8501(6) 0.3887(2) 0.59585(18) 0.0294(13) Uani 1 1 d . . . . .
C42 C 0.6130(8) 0.4892(3) 0.9545(2) 0.0501(19) Uani 1 1 d . . . . .
H42A H 0.5958 0.5195 0.9355 0.075 Uiso 1 1 calc R U . . .
H42B H 0.6882 0.4973 0.9739 0.075 Uiso 1 1 calc R U . . .
H42C H 0.5371 0.4828 0.9702 0.075 Uiso 1 1 calc R U . . .
C33 C 1.1386(5) 0.3749(2) 0.82109(17) 0.0257(12) Uani 1 1 d . . . . .
H33A H 1.1976 0.3826 0.8456 0.039 Uiso 1 1 calc R U . . .
H33B H 1.1360 0.4058 0.8023 0.039 Uiso 1 1 calc R U . . .
H33C H 1.1695 0.3433 0.8067 0.039 Uiso 1 1 calc R U . . .
C53 C 1.2407(7) 0.3087(2) 0.93442(18) 0.0294(13) Uani 1 1 d . . . . .
C55 C 1.2576(6) 0.2170(2) 0.84879(16) 0.0223(11) Uani 1 1 d . . . . .
C32 C 0.6774(6) 0.3077(2) 0.86335(19) 0.0294(13) Uani 1 1 d . . . . .
H32A H 0.6801 0.2698 0.8556 0.044 Uiso 1 1 calc R U . . .
H32B H 0.6050 0.3254 0.8473 0.044 Uiso 1 1 calc R U . . .
H32C H 0.6656 0.3108 0.8931 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8339(6) 0.2825(2) 0.59696(17) 0.0256(12) Uani 1 1 d . . . . .
H11 H 0.7427 0.2798 0.5983 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8015(5) 0.3341(2) 0.85434(16) 0.0218(11) Uani 1 1 d . . . . .
C5 C 0.9120(6) 0.2403(2) 0.70189(16) 0.0235(12) Uani 1 1 d . . . . .
C20 C 0.9257(8) 0.1369(2) 0.6125(2) 0.0418(17) Uani 1 1 d . . . . .
H20A H 0.9538 0.1525 0.6397 0.063 Uiso 1 1 calc R U . . .
H20B H 1.0006 0.1214 0.6001 0.063 Uiso 1 1 calc R U . . .
H20C H 0.8613 0.1088 0.6161 0.063 Uiso 1 1 calc R U . . .
C8 C 1.1509(6) 0.3600(2) 0.70277(18) 0.0271(12) Uani 1 1 d . . . . .
H8A H 1.1892 0.3649 0.7313 0.041 Uiso 1 1 calc R U . . .
H8B H 1.1053 0.3928 0.6934 0.041 Uiso 1 1 calc R U . . .
H8C H 1.2197 0.3522 0.6844 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0362(6) 0.3170(2) 0.59706(18) 0.0301(13) Uani 1 1 d . . . . .
H13 H 1.1065 0.3416 0.5986 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8809(7) 0.2406(2) 0.93895(17) 0.0305(14) Uani 1 1 d . . . . .
C27 C 0.5770(6) 0.3431(2) 0.69423(19) 0.0285(13) Uani 1 1 d . . . . .
C56 C 1.0402(5) 0.1854(2) 0.83458(16) 0.0210(11) Uani 1 1 d . . . . .
C31 C 1.0063(6) 0.3644(2) 0.83413(17) 0.0230(11) Uani 1 1 d . . . . .
C7 C 0.8211(6) 0.1943(2) 0.70603(18) 0.0282(13) Uani 1 1 d . . . . .
H7A H 0.8077 0.1887 0.7354 0.042 Uiso 1 1 calc R U . . .
H7B H 0.8582 0.1617 0.6947 0.042 Uiso 1 1 calc R U . . .
H7C H 0.7378 0.2022 0.6906 0.042 Uiso 1 1 calc R U . . .
C52 C 1.0172(6) 0.3289(2) 0.97906(19) 0.0321(14) 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
W2 C27 2.009(6) . ?
W2 C28 2.010(6) . ?
W2 C26 2.027(6) . ?
W2 C29 2.047(6) . ?
W2 P3 2.4763(13) . ?
W2 P2 2.4766(14) . ?
W3 C54 1.996(6) . ?
W3 C52 2.002(6) . ?
W3 C51 2.049(7) . ?
W3 C53 2.056(7) . ?
W3 P4 2.4563(13) . ?
W3 P5 2.4581(13) . ?
W1 C3 2.016(7) . ?
W1 C1 2.022(6) . ?
W1 C4 2.027(7) . ?
W1 C2 2.054(7) . ?
W1 P1 2.4733(14) . ?
W1 P6 2.4871(14) . ?
Co3 C60 2.064(5) . ?
Co3 C63 2.074(5) . ?
Co3 C61 2.101(5) . ?
Co3 C62 2.102(5) . ?
Co3 C55 2.109(5) . ?
Co3 C56 2.114(5) . ?
Co3 C59 2.119(5) . ?
Co3 P5 2.2154(16) . ?
Co3 P6 2.2355(16) . ?
Co1 C11 2.062(6) . ?
Co1 C13 2.070(6) . ?
Co1 C6 2.080(5) . ?
Co1 C12 2.096(5) . ?
Co1 C10 2.099(5) . ?
Co1 C5 2.110(6) . ?
Co1 C9 2.113(6) . ?
Co1 P2 2.2425(16) . ?
Co1 P1 2.2462(16) . ?
Co2 C35 2.055(6) . ?
Co2 C38 2.070(5) . ?
Co2 C36 2.087(5) . ?
Co2 C37 2.099(5) . ?
Co2 C34 2.107(6) . ?
Co2 C30 2.113(5) . ?
Co2 C31 2.115(6) . ?
Co2 P4 2.2147(15) . ?
Co2 P3 2.2286(15) . ?
P3 C30 1.784(5) . ?
P3 C31 1.790(6) . ?
P3 P4 2.6412(18) . ?
P4 C30 1.767(6) . ?
P4 C31 1.782(6) . ?
P5 C55 1.773(6) . ?
P5 C56 1.776(6) . ?
P5 P6 2.6465(19) . ?
P6 C55 1.789(5) . ?
P6 C56 1.799(6) . ?
P1 C5 1.779(6) . ?
P1 C6 1.782(5) . ?
P1 P2 2.6407(19) . ?
P2 C5 1.768(5) . ?
P2 C6 1.789(6) . ?
O1 C1 1.128(7) . ?
O5 C26 1.145(7) . ?
C62 C63 1.442(8) . ?
C62 C61 1.456(8) . ?
C62 C72 1.537(8) . ?
O7 C28 1.152(7) . ?
O8 C29 1.154(7) . ?
C16 C14 1.545(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O4 C4 1.155(8) . ?
O9 C51 1.137(8) . ?
O11 C53 1.132(8) . ?
O3 C3 1.142(7) . ?
C25 C22 1.540(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 C13 1.407(9) . ?
C12 C11 1.425(8) . ?
C12 C22 1.537(8) . ?
C18 C19 1.537(10) . ?
C18 C21 1.541(9) . ?
C18 C10 1.545(8) . ?
C18 C20 1.545(9) . ?
O10 C52 1.149(8) . ?
C14 C17 1.537(9) . ?
C14 C15 1.547(9) . ?
C14 C9 1.548(9) . ?
O2 C2 1.150(8) . ?
O6 C27 1.139(7) . ?
O12 C54 1.156(8) . ?
C72 C73 1.530(8) . ?
C72 C75 1.541(9) . ?
C72 C74 1.546(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 C13 1.427(8) . ?
C9 C10 1.449(9) . ?
C50 C47 1.541(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 C22 1.511(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C39 C41 1.510(9) . ?
C39 C34 1.527(8) . ?
C39 C40 1.535(9) . ?
C39 C42 1.541(9) . ?
C68 C71 1.523(8) . ?
C68 C61 1.533(8) . ?
C68 C70 1.544(8) . ?
C68 C69 1.552(7) . ?
C61 C60 1.444(8) . ?
C36 C35 1.428(8) . ?
C36 C37 1.465(8) . ?
C36 C43 1.537(8) . ?
C65 C64 1.537(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C64 1.550(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C37 C38 1.439(8) . ?
C37 C47 1.533(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C49 C47 1.532(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C59 C63 1.411(8) . ?
C59 C60 1.425(8) . ?
C59 C64 1.512(8) . ?
C44 C43 1.530(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C43 1.539(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C43 1.536(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C57 C55 1.479(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C34 C38 1.410(8) . ?
C34 C35 1.413(8) . ?
C63 H63 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C48 C47 1.546(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C6 C8 1.492(8) . ?
C64 C67 1.535(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C60 H60 0.9500 . ?
C24 C22 1.537(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C35 H35 0.9500 . ?
C58 C56 1.488(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 C11 1.429(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 C31 1.487(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C30 1.491(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11 0.9500 . ?
C5 C7 1.496(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 W2 C28 88.0(2) . . ?
C27 W2 C26 84.7(2) . . ?
C28 W2 C26 91.2(2) . . ?
C27 W2 C29 91.7(2) . . ?
C28 W2 C29 88.6(2) . . ?
C26 W2 C29 176.4(2) . . ?
C27 W2 P3 166.51(18) . . ?
C28 W2 P3 85.12(16) . . ?
C26 W2 P3 83.82(16) . . ?
C29 W2 P3 99.72(17) . . ?
C27 W2 P2 94.19(18) . . ?
C28 W2 P2 176.78(16) . . ?
C26 W2 P2 86.70(16) . . ?
C29 W2 P2 93.64(17) . . ?
P3 W2 P2 92.24(5) . . ?
C54 W3 C52 91.0(2) . . ?
C54 W3 C51 88.2(2) . . ?
C52 W3 C51 90.1(3) . . ?
C54 W3 C53 89.8(2) . . ?
C52 W3 C53 89.8(3) . . ?
C51 W3 C53 178.0(2) . . ?
C54 W3 P4 174.54(18) . . ?
C52 W3 P4 91.76(17) . . ?
C51 W3 P4 87.12(17) . . ?
C53 W3 P4 94.89(16) . . ?
C54 W3 P5 94.10(17) . . ?
C52 W3 P5 173.22(19) . . ?
C51 W3 P5 94.51(16) . . ?
C53 W3 P5 85.81(16) . . ?
P4 W3 P5 83.50(4) . . ?
C3 W1 C1 84.4(2) . . ?
C3 W1 C4 93.0(2) . . ?
C1 W1 C4 85.7(2) . . ?
C3 W1 C2 93.2(2) . . ?
C1 W1 C2 93.2(2) . . ?
C4 W1 C2 173.5(2) . . ?
C3 W1 P1 175.61(16) . . ?
C1 W1 P1 98.50(16) . . ?
C4 W1 P1 83.88(15) . . ?
C2 W1 P1 89.93(17) . . ?
C3 W1 P6 83.09(17) . . ?
C1 W1 P6 163.26(19) . . ?
C4 W1 P6 83.93(17) . . ?
C2 W1 P6 98.46(17) . . ?
P1 W1 P6 93.46(5) . . ?
C60 Co3 C63 66.1(2) . . ?
C60 Co3 C61 40.5(2) . . ?
C63 Co3 C61 67.5(2) . . ?
C60 Co3 C62 67.5(2) . . ?
C63 Co3 C62 40.4(2) . . ?
C61 Co3 C62 40.5(2) . . ?
C60 Co3 C55 120.0(2) . . ?
C63 Co3 C55 127.3(2) . . ?
C61 Co3 C55 153.7(2) . . ?
C62 Co3 C55 164.4(2) . . ?
C60 Co3 C56 149.5(2) . . ?
C63 Co3 C56 134.7(2) . . ?
C61 Co3 C56 118.4(2) . . ?
C62 Co3 C56 112.2(2) . . ?
C55 Co3 C56 69.0(2) . . ?
C60 Co3 C59 39.8(2) . . ?
C63 Co3 C59 39.3(2) . . ?
C61 Co3 C59 68.1(2) . . ?
C62 Co3 C59 67.8(2) . . ?
C55 Co3 C59 108.4(2) . . ?
C56 Co3 C59 170.6(2) . . ?
C60 Co3 P5 160.10(16) . . ?
C63 Co3 P5 106.55(17) . . ?
C61 Co3 P5 156.19(17) . . ?
C62 Co3 P5 119.94(16) . . ?
C55 Co3 P5 48.31(16) . . ?
C56 Co3 P5 48.38(15) . . ?
C59 Co3 P5 122.84(15) . . ?
C60 Co3 P6 112.56(16) . . ?
C63 Co3 P6 174.88(17) . . ?
C61 Co3 P6 115.02(16) . . ?
C62 Co3 P6 144.34(16) . . ?
C55 Co3 P6 48.52(15) . . ?
C56 Co3 P6 48.77(15) . . ?
C59 Co3 P6 136.57(17) . . ?
P5 Co3 P6 72.96(5) . . ?
C11 Co1 C13 66.4(2) . . ?
C11 Co1 C6 151.6(2) . . ?
C13 Co1 C6 108.2(2) . . ?
C11 Co1 C12 40.1(2) . . ?
C13 Co1 C12 39.5(2) . . ?
C6 Co1 C12 117.6(2) . . ?
C11 Co1 C10 40.2(2) . . ?
C13 Co1 C10 67.1(2) . . ?
C6 Co1 C10 166.1(2) . . ?
C12 Co1 C10 67.8(2) . . ?
C11 Co1 C5 118.1(2) . . ?
C13 Co1 C5 174.9(2) . . ?
C6 Co1 C5 69.2(2) . . ?
C12 Co1 C5 145.5(2) . . ?
C10 Co1 C5 114.3(2) . . ?
C11 Co1 C9 67.1(2) . . ?
C13 Co1 C9 39.9(2) . . ?
C6 Co1 C9 127.8(2) . . ?
C12 Co1 C9 67.3(2) . . ?
C10 Co1 C9 40.3(2) . . ?
C5 Co1 C9 138.1(2) . . ?
C11 Co1 P2 113.49(18) . . ?
C13 Co1 P2 133.93(17) . . ?
C6 Co1 P2 48.71(16) . . ?
C12 Co1 P2 108.71(16) . . ?
C10 Co1 P2 144.03(18) . . ?
C5 Co1 P2 47.82(15) . . ?
C9 Co1 P2 173.57(18) . . ?
C11 Co1 P1 157.35(16) . . ?
C13 Co1 P1 126.87(19) . . ?
C6 Co1 P1 48.46(15) . . ?
C12 Co1 P1 161.67(18) . . ?
C10 Co1 P1 122.79(16) . . ?
C5 Co1 P1 48.09(16) . . ?
C9 Co1 P1 109.99(17) . . ?
P2 Co1 P1 72.07(5) . . ?
C35 Co2 C38 66.1(2) . . ?
C35 Co2 C36 40.3(2) . . ?
C38 Co2 C36 67.8(2) . . ?
C35 Co2 C37 67.5(2) . . ?
C38 Co2 C37 40.4(2) . . ?
C36 Co2 C37 41.0(2) . . ?
C35 Co2 C34 39.7(2) . . ?
C38 Co2 C34 39.4(2) . . ?
C36 Co2 C34 68.1(2) . . ?
C37 Co2 C34 67.9(2) . . ?
C35 Co2 C30 119.7(2) . . ?
C38 Co2 C30 128.7(2) . . ?
C36 Co2 C30 152.2(2) . . ?
C37 Co2 C30 165.9(2) . . ?
C34 Co2 C30 109.0(2) . . ?
C35 Co2 C31 149.1(2) . . ?
C38 Co2 C31 134.8(2) . . ?
C36 Co2 C31 118.0(2) . . ?
C37 Co2 C31 112.0(2) . . ?
C34 Co2 C31 171.1(2) . . ?
C30 Co2 C31 68.8(2) . . ?
C35 Co2 P4 159.97(16) . . ?
C38 Co2 P4 107.54(17) . . ?
C36 Co2 P4 157.30(17) . . ?
C37 Co2 P4 120.98(16) . . ?
C34 Co2 P4 123.31(16) . . ?
C30 Co2 P4 48.12(15) . . ?
C31 Co2 P4 48.54(15) . . ?
C35 Co2 P3 112.04(16) . . ?
C38 Co2 P3 175.81(17) . . ?
C36 Co2 P3 113.45(15) . . ?
C37 Co2 P3 143.05(17) . . ?
C34 Co2 P3 136.74(18) . . ?
C30 Co2 P3 48.44(15) . . ?
C31 Co2 P3 48.60(15) . . ?
P4 Co2 P3 72.94(5) . . ?
C30 P3 C31 83.8(3) . . ?
C30 P3 Co2 62.39(17) . . ?
C31 P3 Co2 62.38(18) . . ?
C30 P3 W2 123.09(19) . . ?
C31 P3 W2 148.2(2) . . ?
Co2 P3 W2 142.14(7) . . ?
C30 P3 P4 41.69(18) . . ?
C31 P3 P4 42.20(18) . . ?
Co2 P3 P4 53.29(5) . . ?
W2 P3 P4 158.12(6) . . ?
C30 P4 C31 84.6(3) . . ?
C30 P4 Co2 62.93(17) . . ?
C31 P4 Co2 62.80(18) . . ?
C30 P4 W3 132.86(19) . . ?
C31 P4 W3 137.9(2) . . ?
Co2 P4 W3 143.76(6) . . ?
C30 P4 P3 42.20(18) . . ?
C31 P4 P3 42.45(19) . . ?
Co2 P4 P3 53.77(4) . . ?
W3 P4 P3 162.18(6) . . ?
C55 P5 C56 84.7(3) . . ?
C55 P5 Co3 62.71(18) . . ?
C56 P5 Co3 62.82(17) . . ?
C55 P5 W3 133.10(19) . . ?
C56 P5 W3 137.58(19) . . ?
Co3 P5 W3 143.87(7) . . ?
C55 P5 P6 42.25(18) . . ?
C56 P5 P6 42.58(18) . . ?
Co3 P5 P6 53.87(5) . . ?
W3 P5 P6 162.03(6) . . ?
C55 P6 C56 83.6(3) . . ?
C55 P6 Co3 62.05(18) . . ?
C56 P6 Co3 62.08(17) . . ?
C55 P6 W1 122.37(19) . . ?
C56 P6 W1 150.36(19) . . ?
Co3 P6 W1 139.96(6) . . ?
C55 P6 P5 41.77(19) . . ?
C56 P6 P5 41.92(18) . . ?
Co3 P6 P5 53.17(5) . . ?
W1 P6 P5 158.89(7) . . ?
C5 P1 C6 83.8(3) . . ?
C5 P1 Co1 61.94(18) . . ?
C6 P1 Co1 60.91(18) . . ?
C5 P1 W1 135.55(19) . . ?
C6 P1 W1 130.56(19) . . ?
Co1 P1 W1 153.21(7) . . ?
C5 P1 P2 41.73(18) . . ?
C6 P1 P2 42.41(19) . . ?
Co1 P1 P2 53.90(5) . . ?
W1 P1 P2 152.60(6) . . ?
C5 P2 C6 84.0(3) . . ?
C5 P2 Co1 62.15(19) . . ?
C6 P2 Co1 60.91(17) . . ?
C5 P2 W2 128.7(2) . . ?
C6 P2 W2 140.02(18) . . ?
Co1 P2 W2 149.21(7) . . ?
C5 P2 P1 42.05(19) . . ?
C6 P2 P1 42.21(17) . . ?
Co1 P2 P1 54.03(5) . . ?
W2 P2 P1 155.65(7) . . ?
C63 C62 C61 106.4(5) . . ?
C63 C62 C72 117.7(5) . . ?
C61 C62 C72 134.6(5) . . ?
C63 C62 Co3 68.7(3) . . ?
C61 C62 Co3 69.7(3) . . ?
C72 C62 Co3 135.4(4) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C12 C11 106.0(5) . . ?
C13 C12 C22 126.0(5) . . ?
C11 C12 C22 127.0(5) . . ?
C13 C12 Co1 69.3(3) . . ?
C11 C12 Co1 68.7(3) . . ?
C22 C12 Co1 135.0(4) . . ?
C19 C18 C21 106.6(5) . . ?
C19 C18 C10 109.9(5) . . ?
C21 C18 C10 108.0(5) . . ?
C19 C18 C20 107.8(6) . . ?
C21 C18 C20 109.5(5) . . ?
C10 C18 C20 114.8(5) . . ?
C17 C14 C16 107.3(5) . . ?
C17 C14 C15 109.1(6) . . ?
C16 C14 C15 106.7(6) . . ?
C17 C14 C9 115.8(6) . . ?
C16 C14 C9 110.2(5) . . ?
C15 C14 C9 107.5(5) . . ?
O4 C4 W1 177.1(5) . . ?
C73 C72 C62 116.4(5) . . ?
C73 C72 C75 105.9(5) . . ?
C62 C72 C75 110.3(5) . . ?
C73 C72 C74 109.4(5) . . ?
C62 C72 C74 106.4(5) . . ?
C75 C72 C74 108.2(5) . . ?
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 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C2 W1 176.1(5) . . ?
C13 C9 C10 106.5(5) . . ?
C13 C9 C14 116.7(6) . . ?
C10 C9 C14 135.7(5) . . ?
C13 C9 Co1 68.5(3) . . ?
C10 C9 Co1 69.4(3) . . ?
C14 C9 Co1 135.0(4) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
C41 C39 C34 111.4(5) . . ?
C41 C39 C40 111.7(5) . . ?
C34 C39 C40 111.0(5) . . ?
C41 C39 C42 108.9(6) . . ?
C34 C39 C42 105.3(5) . . ?
C40 C39 C42 108.2(5) . . ?
C71 C68 C61 113.9(5) . . ?
C71 C68 C70 106.5(5) . . ?
C61 C68 C70 111.4(5) . . ?
C71 C68 C69 110.6(5) . . ?
C61 C68 C69 108.7(5) . . ?
C70 C68 C69 105.4(5) . . ?
C60 C61 C62 105.9(5) . . ?
C60 C61 C68 119.9(5) . . ?
C62 C61 C68 133.8(5) . . ?
C60 C61 Co3 68.4(3) . . ?
C62 C61 Co3 69.8(3) . . ?
C68 C61 Co3 131.1(4) . . ?
C35 C36 C37 105.8(5) . . ?
C35 C36 C43 120.6(5) . . ?
C37 C36 C43 133.0(5) . . ?
C35 C36 Co2 68.6(3) . . ?
C37 C36 Co2 70.0(3) . . ?
C43 C36 Co2 132.1(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C38 C37 C36 105.9(5) . . ?
C38 C37 C47 117.7(5) . . ?
C36 C37 C47 135.3(5) . . ?
C38 C37 Co2 68.7(3) . . ?
C36 C37 Co2 69.1(3) . . ?
C47 C37 Co2 135.3(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C63 C59 C60 105.5(5) . . ?
C63 C59 C64 125.9(5) . . ?
C60 C59 C64 127.8(5) . . ?
C63 C59 Co3 68.6(3) . . ?
C60 C59 Co3 68.0(3) . . ?
C64 C59 Co3 135.6(4) . . ?
O7 C28 W2 178.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C3 W1 177.8(5) . . ?
O5 C26 W2 178.5(5) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C38 C34 C35 105.6(5) . . ?
C38 C34 C39 127.1(5) . . ?
C35 C34 C39 126.5(5) . . ?
C38 C34 Co2 68.8(3) . . ?
C35 C34 Co2 68.2(3) . . ?
C39 C34 Co2 135.6(4) . . ?
C59 C63 C62 111.2(5) . . ?
C59 C63 Co3 72.1(3) . . ?
C62 C63 Co3 70.9(3) . . ?
C59 C63 H63 124.4 . . ?
C62 C63 H63 124.4 . . ?
Co3 C63 H63 124.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C6 P1 130.9(4) . . ?
C8 C6 P2 133.1(4) . . ?
P1 C6 P2 95.4(3) . . ?
C8 C6 Co1 125.9(4) . . ?
P1 C6 Co1 70.64(19) . . ?
P2 C6 Co1 70.38(19) . . ?
C59 C64 C67 112.1(5) . . ?
C59 C64 C65 111.0(5) . . ?
C67 C64 C65 111.3(5) . . ?
C59 C64 C66 105.8(5) . . ?
C67 C64 C66 108.1(5) . . ?
C65 C64 C66 108.3(5) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C44 C43 C46 107.4(5) . . ?
C44 C43 C36 110.0(5) . . ?
C46 C43 C36 113.5(5) . . ?
C44 C43 C45 106.0(5) . . ?
C46 C43 C45 110.5(5) . . ?
C36 C43 C45 109.2(5) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1 C1 W1 173.1(6) . . ?
C59 C60 C61 111.0(5) . . ?
C59 C60 Co3 72.1(3) . . ?
C61 C60 Co3 71.1(3) . . ?
C59 C60 H60 124.5 . . ?
C61 C60 H60 124.5 . . ?
Co3 C60 H60 123.8 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C38 C37 111.1(5) . . ?
C34 C38 Co2 71.7(3) . . ?
C37 C38 Co2 70.9(3) . . ?
C34 C38 H38 124.5 . . ?
C37 C38 H38 124.5 . . ?
Co2 C38 H38 124.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O12 C54 W3 177.7(6) . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C34 C35 C36 111.6(5) . . ?
C34 C35 Co2 72.2(3) . . ?
C36 C35 Co2 71.1(3) . . ?
C34 C35 H35 124.2 . . ?
C36 C35 H35 124.2 . . ?
Co2 C35 H35 124.1 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C49 C47 C37 116.9(5) . . ?
C49 C47 C50 106.3(5) . . ?
C37 C47 C50 111.0(5) . . ?
C49 C47 C48 108.8(5) . . ?
C37 C47 C48 106.1(5) . . ?
C50 C47 C48 107.5(5) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C10 C9 106.5(5) . . ?
C11 C10 C18 120.5(6) . . ?
C9 C10 C18 132.4(5) . . ?
C11 C10 Co1 68.5(3) . . ?
C9 C10 Co1 70.4(3) . . ?
C18 C10 Co1 132.0(4) . . ?
O8 C29 W2 175.8(5) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C23 C22 C12 110.9(5) . . ?
C23 C22 C24 110.2(5) . . ?
C12 C22 C24 110.4(5) . . ?
C23 C22 C25 109.0(5) . . ?
C12 C22 C25 107.5(5) . . ?
C24 C22 C25 108.7(5) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C53 W3 177.2(5) . . ?
C57 C55 P5 132.5(4) . . ?
C57 C55 P6 129.6(4) . . ?
P5 C55 P6 96.0(3) . . ?
C57 C55 Co3 133.3(4) . . ?
P5 C55 Co3 68.97(19) . . ?
P6 C55 Co3 69.42(19) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C11 C10 110.1(5) . . ?
C12 C11 Co1 71.2(3) . . ?
C10 C11 Co1 71.3(3) . . ?
C12 C11 H11 124.9 . . ?
C10 C11 H11 124.9 . . ?
Co1 C11 H11 124.1 . . ?
C32 C30 P4 132.3(4) . . ?
C32 C30 P3 129.9(4) . . ?
P4 C30 P3 96.1(3) . . ?
C32 C30 Co2 132.9(4) . . ?
P4 C30 Co2 68.95(19) . . ?
P3 C30 Co2 69.16(18) . . ?
C7 C5 P2 130.5(4) . . ?
C7 C5 P1 132.0(4) . . ?
P2 C5 P1 96.2(3) . . ?
C7 C5 Co1 130.0(4) . . ?
P2 C5 Co1 70.0(2) . . ?
P1 C5 Co1 70.0(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C12 C13 C9 110.8(6) . . ?
C12 C13 Co1 71.2(3) . . ?
C9 C13 Co1 71.7(3) . . ?
C12 C13 H13 124.6 . . ?
C9 C13 H13 124.6 . . ?
Co1 C13 H13 124.1 . . ?
O9 C51 W3 178.2(5) . . ?
O6 C27 W2 175.3(6) . . ?
C58 C56 P5 129.5(4) . . ?
C58 C56 P6 133.4(4) . . ?
P5 C56 P6 95.5(3) . . ?
C58 C56 Co3 132.3(4) . . ?
P5 C56 Co3 68.81(19) . . ?
P6 C56 Co3 69.15(19) . . ?
C33 C31 P4 129.3(4) . . ?
C33 C31 P3 133.9(4) . . ?
P4 C31 P3 95.4(3) . . ?
C33 C31 Co2 132.2(4) . . ?
P4 C31 Co2 68.7(2) . . ?
P3 C31 Co2 69.0(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O10 C52 W3 179.0(6) . . ?

_refine_diff_density_max         1.986
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.146



####################################################################### 
# 
# 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_ap_abs2
_database_code_depnum_ccdc_archive 'CCDC 2381408'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C16 F36 O4, 2(C19 H32 Co P)'
_chemical_formula_sum            'C54 H64 Al Co2 F36 O4 P2'
_chemical_formula_weight         1667.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H64 Co2 P2 Al O4 F36'
_chemical_oxdiff_usercomment     'oxidized Me-Diphosphete'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4962(3)
_cell_length_b                   12.6761(4)
_cell_length_c                   25.5265(5)
_cell_angle_alpha                83.317(2)
_cell_angle_beta                 89.0423(18)
_cell_angle_gamma                89.363(2)
_cell_volume                     3372.64(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12383
_cell_measurement_temperature    123.5(9)
_cell_measurement_theta_max      73.8760
_cell_measurement_theta_min      3.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.742
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1682
_exptl_crystal_size_max          0.3767
_exptl_crystal_size_mid          0.2219
_exptl_crystal_size_min          0.0774
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26034
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.5(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -20.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000  -60.0000 186

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00  -35.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256 -178.0000   90.0000 174

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   25.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   57.0000   90.0000 186

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00  109.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -90.0000 172

#__ type_ start__ end____ width___ exp.time_
  5 omega   58.00  130.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -61.0000    0.0000 144

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  173.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 174

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   91.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  120.0000 116

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00  109.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  150.0000 124

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  109.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   30.0000 158

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   91.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -120.0000 118

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  170.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000   90.0000 194

#__ type_ start__ end____ width___ exp.time_
 12 omega -113.00  -88.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega -116.00  -14.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -77.0000  150.0000 204

#__ type_ start__ end____ width___ exp.time_
 14 omega -113.00  -20.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000   30.0000 186

#__ type_ start__ end____ width___ exp.time_
 15 omega  -50.00   26.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   38.0000  -30.0000 152

#__ type_ start__ end____ width___ exp.time_
 16 omega -113.00  -20.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000 -150.0000 186

#__ type_ start__ end____ width___ exp.time_
 17 omega   68.00  178.00   0.5000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000  -60.0000 220

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   88.00   0.5000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   59.00   0.5000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1393971000
_diffrn_orient_matrix_UB_12      0.0213766000
_diffrn_orient_matrix_UB_13      0.0131518000
_diffrn_orient_matrix_UB_21      0.0313620000
_diffrn_orient_matrix_UB_22      0.0260626000
_diffrn_orient_matrix_UB_23      -0.0592347000
_diffrn_orient_matrix_UB_31      -0.0336894000
_diffrn_orient_matrix_UB_32      0.1176355000
_diffrn_orient_matrix_UB_33      0.0033874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8147
_reflns_number_total             11168
_reflns_odcompleteness_completeness 97.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     1747
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-F56 = C28-F58 = C28-F60
 1.33 with sigma of 0.02
 C60A-C54 = C56A-C54 = C58A-C54
 1.53 with sigma of 0.02
 C30-F62 = C30-F64 = C30-F66
 1.33 with sigma of 0.02
 C32-F68 = C32-F70 = C32-F71
 1.33 with sigma of 0.02
 C64A-C62 = C68A-C62 = C66A-C62
 1.53 with sigma of 0.02
 C26-C28 = C26-C30 = C26-C32
 1.53 with sigma of 0.02
 C34-F9 = C34-F37 = C34-F19
 1.33 with sigma of 0.02
 C36-F39 = C36-F5 = C36-F41
 1.33 with sigma of 0.02
 C38-F21 = C38-F43 = C38-F11
 1.33 with sigma of 0.02
 F59-C63
 1.33 with sigma of 0.02
 F15-C63 = F61-C63
 1.33 with sigma of 0.02
 F31-C65 = F63-C65 = F2-C65
 1.33 with sigma of 0.02
 C64A-C66A
 2.55 with sigma of 0.04
 C58A-C60A
 2.55 with sigma of 0.04
 C66A-C68A
 2.55 with sigma of 0.04
 C68A-C64A
 2.55 with sigma of 0.04
 C60A-C56A
 2.55 with sigma of 0.04
 C56A-C58A
 2.55 with sigma of 0.04
 C28-C30 = C28-C32 = C30-C32
 2.55 with sigma of 0.04
 F56-F58 = F56-F60 = F58-F60
 2.2 with sigma of 0.04
 F62-F64 = F62-F66 = F64-F66
 2.2 with sigma of 0.04
 F68-F70 = F68-F71 = F70-F71
 2.2 with sigma of 0.04
 C34-C36 = C34-C38 = C36-C38
 2.55 with sigma of 0.04
 F9-F37 = F9-F19 = F37-F19
 2.2 with sigma of 0.04
 F39-F5 = F39-F41 = F5-F41
 2.2 with sigma of 0.04
 F21-F43 = F21-F11 = F43-F11
 2.2 with sigma of 0.04
 F15-F61
 2.2 with sigma of 0.04
 F61-F59
 2.2 with sigma of 0.04
 F59-F15
 2.2 with sigma of 0.04
 F2-F31
 2.2 with sigma of 0.04
 F31-F63
 2.2 with sigma of 0.04
 F63-F2
 2.2 with sigma of 0.04
 Al1-O1 \\sim Al1-O5
 with sigma of 0.02
 F4-C4 \\sim F45-C29
 with sigma of 0.02
 F6-C4 \\sim F23-C29
 with sigma of 0.02
 F8-C6 \\sim F47-C59
 with sigma of 0.02
 F10-C6 \\sim F3-C59
 with sigma of 0.02
 F12-C6 \\sim F49-C59
 with sigma of 0.02
 F14-C8 \\sim F25-C15
 with sigma of 0.02
 F16-C8 \\sim F51-C15
 with sigma of 0.02
 F18-C8 \\sim F13-C15
 with sigma of 0.02
 O1-C1 \\sim O5-C57
 with sigma of 0.02
 C1-C4 \\sim C57-C29
 with sigma of 0.02
 C1-C6 \\sim C57-C59
 with sigma of 0.02
 C1-C8 \\sim C57-C15
 with sigma of 0.02
 Al1-C1 \\sim Al1-C57
 with sigma of 0.04
 F4-F6 \\sim F45-F23
 with sigma of 0.04
 F4-C1 \\sim F45-C57
 with sigma of 0.04
 F6-C1 \\sim F23-C57
 with sigma of 0.04
 F8-F10 \\sim F47-F3
 with sigma of 0.04
 F8-F12 \\sim F47-F49
 with sigma of 0.04
 F8-C1 \\sim F47-C57
 with sigma of 0.04
 F10-F12 \\sim F3-F49
 with sigma of 0.04
 F10-C1 \\sim F3-C57
 with sigma of 0.04
 F12-C1 \\sim F49-C57
 with sigma of 0.04
 F14-F16 \\sim F25-F51
 with sigma of 0.04
 F14-F18 \\sim F25-F13
 with sigma of 0.04
 F14-C1 \\sim F25-C57
 with sigma of 0.04
 F16-F18 \\sim F51-F13
 with sigma of 0.04
 F16-C1 \\sim F51-C57
 with sigma of 0.04
 F18-C1 \\sim F13-C57
 with sigma of 0.04
 O1-C4 \\sim O5-C29
 with sigma of 0.04
 O1-C6 \\sim O5-C59
 with sigma of 0.04
 O1-C8 \\sim O5-C15
 with sigma of 0.04
 C4-C6 \\sim C29-C59
 with sigma of 0.04
 C4-C8 \\sim C29-C15
 with sigma of 0.04
 C6-C8 \\sim C59-C15
 with sigma of 0.04
 Al1-O6 \\sim Al1-O3
 with sigma of 0.02
 F38-C20 \\sim F53-C61
 with sigma of 0.02
 F40-C20 \\sim F27-C61
 with sigma of 0.02
 F42-C20 \\sim F55-C61
 with sigma of 0.02
 F44-C22 \\sim F7-C31
 with sigma of 0.02
 F46-C22 \\sim F57-C31
 with sigma of 0.02
 F48-C22 \\sim F29-C31
 with sigma of 0.02
 F50-C24 \\sim F59-C63
 with sigma of 0.02
 F52-C24 \\sim F15-C63
 with sigma of 0.02
 F54-C24 \\sim F61-C63
 with sigma of 0.02
 O6-C18 \\sim O3-C18
 with sigma of 0.02
 C18-C20 \\sim C18-C61
 with sigma of 0.02
 C18-C22 \\sim C18-C31
 with sigma of 0.02
 C18-C24 \\sim C18-C63
 with sigma of 0.02
 F38-F40 \\sim F53-F27
 with sigma of 0.04
 F38-F42 \\sim F53-F55
 with sigma of 0.04
 F38-C18 \\sim F53-C18
 with sigma of 0.04
 F40-F42 \\sim F27-F55
 with sigma of 0.04
 F40-C18 \\sim F27-C18
 with sigma of 0.04
 F42-C18 \\sim F55-C18
 with sigma of 0.04
 F44-F46 \\sim F7-F57
 with sigma of 0.04
 F44-F48 \\sim F7-F29
 with sigma of 0.04
 F44-C18 \\sim F7-C18
 with sigma of 0.04
 F46-F48 \\sim F57-F29
 with sigma of 0.04
 F46-C18 \\sim F57-C18
 with sigma of 0.04
 F48-C18 \\sim F29-C18
 with sigma of 0.04
 F50-F52 \\sim F59-F15
 with sigma of 0.04
 F50-F54 \\sim F59-F61
 with sigma of 0.04
 F50-C18 \\sim F59-C18
 with sigma of 0.04
 F52-F54 \\sim F15-F61
 with sigma of 0.04
 F52-C18 \\sim F15-C18
 with sigma of 0.04
 F54-C18 \\sim F61-C18
 with sigma of 0.04
 Al1-O4 \\sim Al1-O7
 with sigma of 0.02
 F20-C12 \\sim F31-C65
 with sigma of 0.02
 F22-C12 \\sim F63-C65
 with sigma of 0.02
 F24-C12 \\sim F2-C65
 with sigma of 0.02
 F26-C14 \\sim F65-C33
 with sigma of 0.02
 F28-C14 \\sim F33-C33
 with sigma of 0.02
 F30-C14 \\sim F67-C33
 with sigma of 0.02
 F32-C16 \\sim F17-C67
 with sigma of 0.02
 F34-C16 \\sim F69-C67
 with sigma of 0.02
 F36-C16 \\sim F35-C67
 with sigma of 0.02
 O4-C10 \\sim O7-C2
 with sigma of 0.02
 C10-C12 \\sim C2-C65
 with sigma of 0.02
 C10-C14 \\sim C2-C33
 with sigma of 0.02
 C10-C16 \\sim C2-C67
 with sigma of 0.02
 Al1-C10 \\sim Al1-C2
 with sigma of 0.04
 F20-F22 \\sim F31-F63
 with sigma of 0.04
 F20-F24 \\sim F31-F2
 with sigma of 0.04
 F20-C10 \\sim F31-C2
 with sigma of 0.04
 F22-F24 \\sim F63-F2
 with sigma of 0.04
 F22-C10 \\sim F63-C2
 with sigma of 0.04
 F24-C10 \\sim F2-C2
 with sigma of 0.04
 F26-F28 \\sim F65-F33
 with sigma of 0.04
 F26-F30 \\sim F65-F67
 with sigma of 0.04
 F26-C10 \\sim F65-C2
 with sigma of 0.04
 F28-F30 \\sim F33-F67
 with sigma of 0.04
 F28-C10 \\sim F33-C2
 with sigma of 0.04
 F30-C10 \\sim F67-C2
 with sigma of 0.04
 F32-F34 \\sim F17-F69
 with sigma of 0.04
 F32-F36 \\sim F17-F35
 with sigma of 0.04
 F32-C10 \\sim F17-C2
 with sigma of 0.04
 F34-F36 \\sim F69-F35
 with sigma of 0.04
 F34-C10 \\sim F69-C2
 with sigma of 0.04
 F36-C10 \\sim F35-C2
 with sigma of 0.04
 O4-C12 \\sim O7-C65
 with sigma of 0.04
 O4-C14 \\sim O7-C33
 with sigma of 0.04
 O4-C16 \\sim O7-C67
 with sigma of 0.04
 C12-C14 \\sim C65-C33
 with sigma of 0.04
 C12-C16 \\sim C65-C67
 with sigma of 0.04
 C14-C16 \\sim C33-C67
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O8 \\sim C26 \\sim F56 \\sim F58 \\sim F60 \\sim F62 \\sim F64 \\sim F66 \\sim
F68 \\sim F70 \\sim F71 \\sim C28 \\sim C30 \\sim C32 \\sim F9 \\sim F37 \\sim
F19 \\sim F39 \\sim F5 \\sim F41 \\sim F21 \\sim F43 \\sim F11 \\sim C34 \\sim
C36 \\sim C38 \\sim O2: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
F1 \\sim F4 \\sim F6 \\sim F8 \\sim F10 \\sim F12 \\sim F14 \\sim F16 \\sim F18
\\sim O1 \\sim C1 \\sim C4 \\sim C6 \\sim C8 \\sim F45 \\sim F23 \\sim F47
\\sim F3 \\sim F49 \\sim F25 \\sim F51 \\sim F13 \\sim O5 \\sim C57 \\sim C29
\\sim C59 \\sim C15: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
F38 \\sim F40 \\sim F42 \\sim F44 \\sim F46 \\sim F48 \\sim F50 \\sim F52 \\sim
F54 \\sim C18 \\sim C20 \\sim C22 \\sim C24 \\sim F53 \\sim F27 \\sim F55 \\sim
F7 \\sim F57 \\sim F29 \\sim F59 \\sim F15 \\sim F61 \\sim C61 \\sim C31 \\sim
C63 \\sim O6 \\sim O3: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
O8 \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F20 \\sim F22 \\sim F24 \\sim F26 \\sim F28 \\sim F30 \\sim F32 \\sim F34 \\sim
F36 \\sim O4 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim F31 \\sim F63 \\sim
F2 \\sim F65 \\sim F33 \\sim F67 \\sim F17 \\sim F69 \\sim F35 \\sim O7 \\sim
C2 \\sim C65 \\sim C33 \\sim C67: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C62 \\sim C64 \\sim C66 \\sim C68 \\sim C64A \\sim C66A \\sim C68A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C54 \\sim C56 \\sim C58 \\sim C60 \\sim C58A \\sim C60A \\sim C56A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
4. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(C34)=Sof(C36)=Sof(C38)=Sof(O2)=1-FVAR(1)
 Sof(O8)=Sof(F56)=Sof(F58)=Sof(F60)=Sof(F62)=Sof(F64)=Sof(F66)=Sof(F68)=
 Sof(F70)=Sof(F71)=Sof(C28)=Sof(C30)=Sof(C32)=FVAR(1)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=
 Sof(O5)=Sof(C57)=Sof(C29)=Sof(C59)=Sof(C15)=1-FVAR(2)
 Sof(F1)=Sof(F4)=Sof(F6)=Sof(F10)=Sof(F12)=Sof(F14)=Sof(F16)=Sof(F18)=Sof(O1)=
 Sof(C1)=Sof(C4)=Sof(C6)=Sof(C8)=FVAR(2)
 Sof(F53)=Sof(F27)=Sof(F55)=Sof(F7)=Sof(F57)=Sof(F29)=Sof(F59)=Sof(F15)=
 Sof(F61)=Sof(C61)=Sof(C31)=Sof(C63)=Sof(O3)=1-FVAR(3)
 Sof(F38)=Sof(F40)=Sof(F42)=Sof(F44)=Sof(F46)=Sof(F48)=Sof(F50)=Sof(F52)=
 Sof(F54)=Sof(O6)=Sof(C20)=Sof(C22)=Sof(C24)=FVAR(3)
 Sof(F31)=Sof(F63)=Sof(F2)=Sof(F65)=Sof(F33)=Sof(F67)=Sof(F17)=Sof(F69)=
 Sof(F35)=Sof(O7)=Sof(C2)=Sof(C65)=Sof(C33)=Sof(C67)=1-FVAR(4)
 Sof(F20)=Sof(F22)=Sof(F24)=Sof(F26)=Sof(F28)=Sof(F30)=Sof(F32)=Sof(F34)=
 Sof(F36)=Sof(O4)=Sof(C10)=Sof(C12)=Sof(C14)=Sof(C16)=FVAR(4)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(5)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(5)
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(6)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C52(H52), C21(H21), C11(H11)
5.b Idealised Me refined with riding coordinates:
 C64A(H64D,H64E,H64F), C66A(H66D,H66E,H66F)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C35(H35A,
 H35B,H35C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C23(H23A,H23B,H23C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C),
  C51(H51A,H51B,H51C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C55(H55A,H55B,
 H55C), C7(H7A,H7B,H7C), C58A(H58D,H58E,H58F), C60A(H60D,H60E,H60F), C56A(H56D,
 H56E,H56F), C68A(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41387(14) 0.33144(12) 0.23710(6) 0.0359(4) Uani 1 1 d D . . . .
F1 F 0.6585(7) 0.3390(9) 0.1610(3) 0.092(3) Uani 0.797(6) 1 d . U P A 1
F4 F 0.6616(11) 0.3820(10) 0.0783(4) 0.106(4) Uani 0.797(6) 1 d D U P A 1
F6 F 0.5917(10) 0.2320(8) 0.1082(4) 0.102(3) Uani 0.797(6) 1 d D U P A 1
F8 F 0.5668(6) 0.5327(5) 0.1398(2) 0.1141(19) Uani 1 1 d D U . . .
F10 F 0.3594(7) 0.5405(4) 0.1362(3) 0.0845(19) Uani 0.797(6) 1 d D U P A 1
F12 F 0.4800(8) 0.5404(5) 0.0663(2) 0.102(2) Uani 0.797(6) 1 d D U P A 1
F14 F 0.2678(12) 0.4073(9) 0.0746(6) 0.098(3) Uani 0.797(6) 1 d D U P A 1
F16 F 0.3406(7) 0.2440(5) 0.0906(3) 0.0831(19) Uani 0.797(6) 1 d D U P A 1
F18 F 0.4376(7) 0.3496(6) 0.03281(19) 0.088(2) Uani 0.797(6) 1 d D U P A 1
F20 F 0.7272(12) 0.5557(10) 0.3178(4) 0.123(4) Uani 0.830(6) 1 d D U P A 1
F22 F 0.7222(6) 0.4766(10) 0.2476(3) 0.113(3) Uani 0.830(6) 1 d D U P A 1
F24 F 0.6892(6) 0.3858(6) 0.3231(3) 0.108(2) Uani 0.830(6) 1 d D U P A 1
F26 F 0.3465(6) 0.5243(6) 0.3462(2) 0.0919(19) Uani 0.830(6) 1 d D U P A 1
F28 F 0.4398(7) 0.3734(5) 0.35454(19) 0.0816(18) Uani 0.830(6) 1 d D U P A 1
F30 F 0.5317(6) 0.5001(5) 0.38529(18) 0.0785(17) Uani 0.830(6) 1 d D U P A 1
F32 F 0.3935(8) 0.6463(5) 0.2558(3) 0.096(2) Uani 0.830(6) 1 d D U P A 1
F34 F 0.5854(8) 0.6543(5) 0.2331(3) 0.105(2) Uani 0.830(6) 1 d D U P A 1
F36 F 0.5348(8) 0.6794(5) 0.3128(3) 0.097(2) Uani 0.830(6) 1 d D U P A 1
F38 F 0.3697(9) 0.1411(9) 0.3480(3) 0.088(3) Uani 0.626(8) 1 d D U P A 1
F40 F 0.5592(7) 0.1342(7) 0.3735(3) 0.088(3) Uani 0.626(8) 1 d D U P A 1
F42 F 0.4745(12) -0.0078(7) 0.3527(5) 0.074(3) Uani 0.626(8) 1 d D U P A 1
F44 F 0.7390(8) 0.1761(8) 0.2997(5) 0.097(3) Uani 0.626(8) 1 d D U P A 1
F46 F 0.7073(15) 0.0106(10) 0.3073(7) 0.087(4) Uani 0.626(8) 1 d D U P A 1
F48 F 0.7130(9) 0.1075(10) 0.2304(4) 0.099(3) Uani 0.626(8) 1 d D U P A 1
F50 F 0.4752(14) 0.0889(8) 0.1965(3) 0.103(3) Uani 0.626(8) 1 d D U P A 1
F52 F 0.5058(15) -0.0473(9) 0.2480(5) 0.103(5) Uani 0.626(8) 1 d D U P A 1
F54 F 0.3392(8) 0.0439(7) 0.2586(4) 0.111(4) Uani 0.626(8) 1 d D U P A 1
O1 O 0.4064(9) 0.3402(6) 0.1698(2) 0.053(2) Uani 0.797(6) 1 d D U P A 1
O4 O 0.4738(6) 0.4487(4) 0.2544(2) 0.0455(14) Uani 0.830(6) 1 d D U P A 1
O6 O 0.5125(9) 0.2302(6) 0.2657(4) 0.041(2) Uani 0.626(8) 1 d D U P A 1
O8 O 0.269(2) 0.2994(13) 0.2650(10) 0.047(3) Uani 0.557(9) 1 d . U P A 1
C1 C 0.4590(9) 0.3772(7) 0.1228(3) 0.0582(19) Uani 0.797(6) 1 d D U P A 1
C4 C 0.5943(11) 0.3345(10) 0.1167(4) 0.081(3) Uani 0.797(6) 1 d D U P A 1
C6 C 0.4649(12) 0.5001(8) 0.1165(4) 0.081(3) Uani 0.797(6) 1 d D U P A 1
C8 C 0.3794(11) 0.3415(9) 0.0793(3) 0.073(2) Uani 0.797(6) 1 d D U P A 1
C10 C 0.5266(7) 0.5029(6) 0.2908(3) 0.0493(17) Uani 0.830(6) 1 d D U P A 1
C12 C 0.6687(9) 0.4778(10) 0.2954(4) 0.079(3) Uani 0.830(6) 1 d D U P A 1
C14 C 0.4627(9) 0.4737(8) 0.3459(3) 0.067(2) Uani 0.830(6) 1 d D U P A 1
C16 C 0.5075(11) 0.6223(8) 0.2740(4) 0.073(2) Uani 0.830(6) 1 d D U P A 1
C18 C 0.5265(6) 0.1249(5) 0.2798(2) 0.0538(14) Uani 1 1 d D U . . .
C20 C 0.4803(14) 0.1021(11) 0.3411(5) 0.074(4) Uani 0.626(8) 1 d D U P A 1
C22 C 0.6704(11) 0.1033(13) 0.2792(6) 0.079(4) Uani 0.626(8) 1 d D U P A 1
C24 C 0.4620(14) 0.0476(11) 0.2459(6) 0.089(4) Uani 0.626(8) 1 d D U P A 1
C26 C 0.1350(5) 0.3236(5) 0.2586(3) 0.0593(16) Uani 1 1 d D U . . .
F56 F -0.0128(17) 0.4709(19) 0.2410(11) 0.116(6) Uani 0.557(9) 1 d D U P A 1
F58 F 0.1883(18) 0.4962(19) 0.2255(10) 0.126(7) Uani 0.557(9) 1 d D U P A 1
F60 F 0.1017(18) 0.4617(12) 0.3061(6) 0.118(5) Uani 0.557(9) 1 d D U P A 1
F62 F -0.0404(12) 0.2767(16) 0.2051(6) 0.119(5) Uani 0.557(9) 1 d D U P A 1
F64 F 0.141(2) 0.1945(19) 0.1933(8) 0.103(6) Uani 0.557(9) 1 d D U P A 1
F66 F 0.1128(19) 0.3566(14) 0.1619(6) 0.115(6) Uani 0.557(9) 1 d D U P A 1
F68 F 0.132(3) 0.260(2) 0.3455(9) 0.122(8) Uani 0.557(9) 1 d D U P A 1
F70 F -0.0508(13) 0.2834(16) 0.3094(8) 0.085(5) Uani 0.557(9) 1 d D U P A 1
F71 F 0.0641(14) 0.1492(11) 0.2895(7) 0.083(4) Uani 0.557(9) 1 d D U P A 1
C28 C 0.1015(15) 0.4405(11) 0.2578(7) 0.092(5) Uani 0.557(9) 1 d D U P A 1
C30 C 0.0867(12) 0.2865(13) 0.2039(5) 0.085(4) Uani 0.557(9) 1 d D U P A 1
C32 C 0.0700(12) 0.2500(11) 0.3016(5) 0.078(3) Uani 0.557(9) 1 d D U P A 1
F9 F 0.1147(19) 0.4067(16) 0.1770(6) 0.111(7) Uani 0.443(9) 1 d D U P A 2
F37 F 0.165(3) 0.509(2) 0.2357(12) 0.122(7) Uani 0.443(9) 1 d D U P A 2
F19 F -0.024(2) 0.442(2) 0.2354(14) 0.138(10) Uani 0.443(9) 1 d D U P A 2
F39 F -0.0321(14) 0.2353(17) 0.2274(8) 0.109(5) Uani 0.443(9) 1 d D U P A 2
F5 F 0.103(2) 0.147(2) 0.2843(11) 0.124(9) Uani 0.443(9) 1 d D U P A 2
F41 F 0.164(2) 0.199(2) 0.2048(10) 0.107(7) Uani 0.443(9) 1 d D U P A 2
F21 F -0.0440(16) 0.3191(18) 0.3225(10) 0.078(5) Uani 0.443(9) 1 d D U P A 2
F43 F 0.1056(19) 0.4288(15) 0.3351(8) 0.118(7) Uani 0.443(9) 1 d D U P A 2
F11 F 0.131(3) 0.258(2) 0.3553(10) 0.090(6) Uani 0.443(9) 1 d D U P A 2
C34 C 0.100(2) 0.4233(16) 0.2269(9) 0.103(6) Uani 0.443(9) 1 d D U P A 2
C36 C 0.0851(14) 0.2233(14) 0.2441(7) 0.076(4) Uani 0.443(9) 1 d D U P A 2
C38 C 0.0826(15) 0.3354(14) 0.3202(7) 0.079(4) Uani 0.443(9) 1 d D U P A 2
Co1 Co 0.04750(10) 0.90873(9) 0.04828(5) 0.0646(4) Uani 1 1 d . . . . .
P1 P 0.13339(19) 1.02195(17) -0.01509(7) 0.0709(6) Uani 1 1 d . . . . .
C40 C 0.0078(12) 1.0649(8) 0.0293(4) 0.106(3) Uani 1 1 d . . . . .
C42 C 0.0023(18) 1.1469(9) 0.0681(4) 0.161(7) Uani 1 1 d . . . . .
H42A H 0.086353 1.173056 0.072635 0.242 Uiso 1 1 calc R U . . .
H42B H -0.030729 1.114850 0.101398 0.242 Uiso 1 1 calc R U . . .
H42C H -0.052380 1.204753 0.054716 0.242 Uiso 1 1 calc R U . . .
C44 C 0.0129(7) 0.7612(6) 0.0872(3) 0.068(2) Uani 1 1 d . . . . .
C46 C 0.0007(6) 0.8303(7) 0.1248(3) 0.067(2) Uani 1 1 d . . . . .
C48 C 0.1212(7) 0.8857(7) 0.1236(3) 0.0677(19) Uani 1 1 d . . . . .
H48 H 0.137837 0.939225 0.144541 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2080(6) 0.8510(5) 0.0885(2) 0.0521(15) Uani 1 1 d . . . . .
C52 C 0.1402(7) 0.7702(6) 0.0676(3) 0.073(2) Uani 1 1 d . . . . .
H52 H 0.175146 0.727590 0.043581 0.088 Uiso 1 1 calc R U . . .
C54 C -0.0729(10) 0.6694(10) 0.0732(6) 0.124(4) Uani 1 1 d D U . . .
C56 C -0.2038(16) 0.7071(16) 0.0531(6) 0.088(5) Uani 0.665(19) 1 d . U P B 1
H56A H -0.235474 0.761481 0.073258 0.132 Uiso 0.665(19) 1 calc R U P B 1
H56B H -0.261520 0.648404 0.056830 0.132 Uiso 0.665(19) 1 calc R U P B 1
H56C H -0.196767 0.735201 0.016596 0.132 Uiso 0.665(19) 1 calc R U P B 1
C58 C -0.107(2) 0.5973(17) 0.1302(9) 0.147(9) Uani 0.665(19) 1 d . U P B 1
H58A H -0.031731 0.588654 0.151166 0.221 Uiso 0.665(19) 1 calc R U P B 1
H58B H -0.136896 0.528896 0.123561 0.221 Uiso 0.665(19) 1 calc R U P B 1
H58C H -0.171877 0.632797 0.148658 0.221 Uiso 0.665(19) 1 calc R U P B 1
C60 C -0.0042(19) 0.5990(12) 0.0383(11) 0.142(7) Uani 0.665(19) 1 d . U P B 1
H60A H 0.023325 0.640596 0.006369 0.213 Uiso 0.665(19) 1 calc R U P B 1
H60B H -0.060536 0.544458 0.029949 0.213 Uiso 0.665(19) 1 calc R U P B 1
H60C H 0.068604 0.567016 0.056360 0.213 Uiso 0.665(19) 1 calc R U P B 1
C62 C -0.0999(8) 0.8461(8) 0.1673(4) 0.091(3) Uani 1 1 d D U . . .
C64 C -0.2391(16) 0.838(2) 0.1559(8) 0.104(7) Uani 0.59(2) 1 d . U P C 1
H64A H -0.267341 0.901758 0.135384 0.156 Uiso 0.59(2) 1 calc R U P C 1
H64B H -0.286709 0.827820 0.188503 0.156 Uiso 0.59(2) 1 calc R U P C 1
H64C H -0.252123 0.778346 0.136531 0.156 Uiso 0.59(2) 1 calc R U P C 1
C66 C -0.0620(18) 0.7698(18) 0.2175(6) 0.102(6) Uani 0.59(2) 1 d . U P C 1
H66A H -0.076892 0.697622 0.211560 0.153 Uiso 0.59(2) 1 calc R U P C 1
H66B H -0.112369 0.786622 0.247205 0.153 Uiso 0.59(2) 1 calc R U P C 1
H66C H 0.026658 0.778500 0.224522 0.153 Uiso 0.59(2) 1 calc R U P C 1
C68 C -0.084(2) 0.9658(16) 0.1830(10) 0.107(6) Uani 0.59(2) 1 d . U P C 1
H68A H 0.000023 0.974000 0.195877 0.160 Uiso 0.59(2) 1 calc R U P C 1
H68B H -0.145738 0.977873 0.210028 0.160 Uiso 0.59(2) 1 calc R U P C 1
H68C H -0.097989 1.016133 0.152504 0.160 Uiso 0.59(2) 1 calc R U P C 1
C17 C 0.3481(6) 0.8750(6) 0.0827(3) 0.0661(19) Uani 1 1 d . . . . .
C35 C 0.4108(7) 0.8130(7) 0.1316(4) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.372421 0.834497 0.163056 0.136 Uiso 1 1 calc R U . . .
H35B H 0.500377 0.827690 0.131009 0.136 Uiso 1 1 calc R U . . .
H35C H 0.398542 0.738182 0.130904 0.136 Uiso 1 1 calc R U . . .
C9 C 0.4021(8) 0.8375(9) 0.0321(4) 0.098(3) Uani 1 1 d . . . . .
H9A H 0.402949 0.761254 0.035538 0.147 Uiso 1 1 calc R U . . .
H9B H 0.487451 0.863110 0.026122 0.147 Uiso 1 1 calc R U . . .
H9C H 0.349983 0.864435 0.002956 0.147 Uiso 1 1 calc R U . . .
C37 C 0.3737(8) 0.9916(7) 0.0837(3) 0.081(2) Uani 1 1 d . . . . .
H37A H 0.327812 1.032290 0.055977 0.121 Uiso 1 1 calc R U . . .
H37B H 0.463366 1.004343 0.078795 0.121 Uiso 1 1 calc R U . . .
H37C H 0.346363 1.012386 0.117153 0.121 Uiso 1 1 calc R U . . .
Co2 Co 0.02129(7) 0.12302(6) 0.52113(3) 0.0319(2) Uani 1 1 d . . . . .
P2 P 0.12123(12) 0.00841(10) 0.47321(5) 0.0378(3) Uani 1 1 d . . . . .
C19 C -0.0484(5) 0.0395(4) 0.4613(2) 0.0393(12) Uani 1 1 d . . . . .
C39 C -0.1125(6) 0.0884(5) 0.4121(2) 0.0469(13) Uani 1 1 d . . . . .
H39A H -0.106802 0.164303 0.409753 0.070 Uiso 1 1 calc R U . . .
H39B H -0.200473 0.068176 0.413300 0.070 Uiso 1 1 calc R U . . .
H39C H -0.071266 0.063864 0.381883 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0363(5) 0.2219(4) 0.5788(2) 0.0389(11) Uani 1 1 d . . . . .
C41 C -0.0535(5) 0.2762(4) 0.5262(2) 0.0393(12) Uani 1 1 d . . . . .
C21 C 0.0709(5) 0.2781(4) 0.4997(2) 0.0344(11) Uani 1 1 d . . . . .
H21 H 0.086349 0.306584 0.464928 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1642(5) 0.2308(4) 0.53404(19) 0.0325(10) Uani 1 1 d . . . . .
C11 C 0.0975(5) 0.1940(4) 0.5813(2) 0.0416(12) Uani 1 1 d . . . . .
H11 H 0.135417 0.156201 0.610447 0.050 Uiso 1 1 calc R U . . .
C45 C -0.1184(6) 0.2040(5) 0.6294(2) 0.0503(14) Uani 1 1 d . . . . .
C23 C -0.2617(6) 0.1961(6) 0.6214(3) 0.0613(17) Uani 1 1 d . . . . .
H23A H -0.304510 0.185705 0.655078 0.092 Uiso 1 1 calc R U . . .
H23B H -0.278443 0.137071 0.602156 0.092 Uiso 1 1 calc R U . . .
H23C H -0.292239 0.260413 0.601839 0.092 Uiso 1 1 calc R U . . .
C47 C -0.0904(7) 0.2971(6) 0.6602(3) 0.0632(17) Uani 1 1 d . . . . .
H47A H -0.113585 0.362480 0.639600 0.095 Uiso 1 1 calc R U . . .
H47B H -0.001187 0.297598 0.667865 0.095 Uiso 1 1 calc R U . . .
H47C H -0.138884 0.289792 0.692670 0.095 Uiso 1 1 calc R U . . .
C3 C -0.0817(7) 0.1016(6) 0.6621(3) 0.0615(17) Uani 1 1 d . . . . .
H3A H -0.136324 0.090896 0.692805 0.092 Uiso 1 1 calc R U . . .
H3B H 0.005187 0.105415 0.672889 0.092 Uiso 1 1 calc R U . . .
H3C H -0.090603 0.043412 0.641588 0.092 Uiso 1 1 calc R U . . .
C49 C -0.1680(5) 0.3367(4) 0.4991(3) 0.0480(14) Uani 1 1 d . . . . .
C25 C -0.2818(5) 0.2644(5) 0.4916(3) 0.0523(15) Uani 1 1 d . . . . .
H25A H -0.258702 0.216111 0.466668 0.078 Uiso 1 1 calc R U . . .
H25B H -0.353164 0.307194 0.478712 0.078 Uiso 1 1 calc R U . . .
H25C H -0.304352 0.224896 0.524802 0.078 Uiso 1 1 calc R U . . .
C51 C -0.2081(6) 0.4247(5) 0.5321(3) 0.0575(16) Uani 1 1 d . . . . .
H51A H -0.226956 0.394435 0.567575 0.086 Uiso 1 1 calc R U . . .
H51B H -0.282523 0.460374 0.517181 0.086 Uiso 1 1 calc R U . . .
H51C H -0.140087 0.474652 0.532264 0.086 Uiso 1 1 calc R U . . .
C13 C -0.1298(6) 0.3878(5) 0.4447(3) 0.0554(16) Uani 1 1 d . . . . .
H13A H -0.062593 0.437468 0.447524 0.083 Uiso 1 1 calc R U . . .
H13B H -0.201959 0.424424 0.428251 0.083 Uiso 1 1 calc R U . . .
H13C H -0.100704 0.333982 0.423663 0.083 Uiso 1 1 calc R U . . .
C53 C 0.3075(5) 0.2292(4) 0.5247(2) 0.0366(11) Uani 1 1 d . . . . .
C27 C 0.3610(6) 0.3148(5) 0.5562(2) 0.0522(15) Uani 1 1 d . . . . .
H27A H 0.328926 0.383292 0.542029 0.078 Uiso 1 1 calc R U . . .
H27B H 0.452349 0.314277 0.553537 0.078 Uiso 1 1 calc R U . . .
H27C H 0.335119 0.300252 0.592498 0.078 Uiso 1 1 calc R U . . .
C55 C 0.3394(5) 0.2547(5) 0.4668(2) 0.0487(14) Uani 1 1 d . . . . .
H55A H 0.301078 0.203089 0.447434 0.073 Uiso 1 1 calc R U . . .
H55B H 0.430174 0.252977 0.461693 0.073 Uiso 1 1 calc R U . . .
H55C H 0.307199 0.324152 0.454440 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3661(5) 0.1223(5) 0.5460(3) 0.0521(15) Uani 1 1 d . . . . .
H7A H 0.339189 0.104180 0.582066 0.078 Uiso 1 1 calc R U . . .
H7B H 0.457339 0.127019 0.544226 0.078 Uiso 1 1 calc R U . . .
H7C H 0.338670 0.068622 0.525269 0.078 Uiso 1 1 calc R U . . .
O2 O 0.256(3) 0.3294(19) 0.2598(14) 0.058(4) Uani 0.443(9) 1 d . U P A 2
F45 F 0.643(4) 0.419(4) 0.0692(14) 0.101(10) Uani 0.203(6) 1 d D U P A 2
F23 F 0.669(4) 0.379(4) 0.1479(15) 0.113(11) Uani 0.203(6) 1 d D U P A 2
F47 F 0.320(3) 0.5328(19) 0.1049(9) 0.091(7) Uani 0.203(6) 1 d D U P A 2
F3 F 0.259(4) 0.382(3) 0.0789(18) 0.094(11) Uani 0.203(6) 1 d D U P A 2
F49 F 0.402(3) 0.481(2) 0.0382(8) 0.121(9) Uani 0.203(6) 1 d D U P A 2
F25 F 0.340(3) 0.213(2) 0.1226(11) 0.098(8) Uani 0.203(6) 1 d D U P A 2
F51 F 0.543(3) 0.205(3) 0.1184(17) 0.106(11) Uani 0.203(6) 1 d D U P A 2
F13 F 0.441(3) 0.268(2) 0.0490(7) 0.089(6) Uani 0.203(6) 1 d D U P A 2
O5 O 0.413(4) 0.371(3) 0.1707(6) 0.061(6) Uani 0.203(6) 1 d D U P A 2
C57 C 0.454(2) 0.3757(17) 0.1202(7) 0.069(4) Uani 0.203(6) 1 d D U P A 2
C29 C 0.584(3) 0.427(3) 0.1139(12) 0.086(5) Uani 0.203(6) 1 d D U P A 2
C59 C 0.357(3) 0.446(2) 0.0861(9) 0.078(5) Uani 0.203(6) 1 d D U P A 2
C15 C 0.452(3) 0.2680(19) 0.0997(9) 0.074(5) Uani 0.203(6) 1 d D U P A 2
F53 F 0.3267(11) 0.0744(10) 0.3225(7) 0.094(5) Uani 0.374(8) 1 d D U P A 2
F27 F 0.4461(18) 0.1815(16) 0.3567(6) 0.115(5) Uani 0.374(8) 1 d D U P A 2
F55 F 0.500(2) 0.018(2) 0.3618(10) 0.129(9) Uani 0.374(8) 1 d D U P A 2
F7 F 0.6942(16) 0.1462(17) 0.3322(7) 0.118(6) Uani 0.374(8) 1 d D U P A 2
F57 F 0.700(3) 0.0043(17) 0.2916(12) 0.105(9) Uani 0.374(8) 1 d D U P A 2
F29 F 0.7280(15) 0.1629(15) 0.2482(8) 0.098(5) Uani 0.374(8) 1 d D U P A 2
F59 F 0.5702(16) 0.0474(14) 0.1996(6) 0.120(6) Uani 0.374(8) 1 d D U P A 2
F15 F 0.466(3) -0.0441(14) 0.2620(10) 0.123(9) Uani 0.374(8) 1 d D U P A 2
F61 F 0.3758(17) 0.0846(13) 0.2128(7) 0.108(5) Uani 0.374(8) 1 d D U P A 2
C61 C 0.438(2) 0.1000(17) 0.3314(8) 0.082(6) Uani 0.374(8) 1 d D U P A 2
C31 C 0.6688(15) 0.1086(17) 0.2872(8) 0.079(5) Uani 0.374(8) 1 d D U P A 2
C63 C 0.4833(17) 0.0516(15) 0.2377(7) 0.089(6) Uani 0.374(8) 1 d D U P A 2
O3 O 0.486(2) 0.2119(12) 0.2521(8) 0.069(5) Uani 0.374(8) 1 d D U P A 2
F31 F 0.701(3) 0.572(3) 0.2396(10) 0.099(8) Uani 0.170(6) 1 d D U P A 2
F63 F 0.716(3) 0.407(2) 0.2703(13) 0.094(8) Uani 0.170(6) 1 d D U P A 2
F2 F 0.742(4) 0.527(4) 0.3239(15) 0.090(10) Uani 0.170(6) 1 d D U P A 2
F65 F 0.369(3) 0.439(3) 0.3526(10) 0.077(6) Uani 0.170(6) 1 d D U P A 2
F33 F 0.557(3) 0.405(3) 0.3736(11) 0.106(8) Uani 0.170(6) 1 d D U P A 2
F67 F 0.475(2) 0.571(2) 0.3710(10) 0.079(6) Uani 0.170(6) 1 d D U P A 2
F17 F 0.345(2) 0.596(3) 0.2711(18) 0.131(12) Uani 0.170(6) 1 d D U P A 2
F69 F 0.484(4) 0.610(3) 0.2126(11) 0.118(9) Uani 0.170(6) 1 d D U P A 2
F35 F 0.503(4) 0.692(2) 0.2806(16) 0.103(8) Uani 0.170(6) 1 d D U P A 2
O7 O 0.500(3) 0.4153(19) 0.2684(10) 0.049(6) Uani 0.170(6) 1 d D U P A 2
C2 C 0.534(2) 0.5008(16) 0.2913(8) 0.062(4) Uani 0.170(6) 1 d D U P A 2
C65 C 0.679(2) 0.503(2) 0.2832(10) 0.075(6) Uani 0.170(6) 1 d D U P A 2
C33 C 0.491(3) 0.481(2) 0.3499(9) 0.071(6) Uani 0.170(6) 1 d D U P A 2
C67 C 0.470(3) 0.601(2) 0.2644(11) 0.078(6) Uani 0.170(6) 1 d D U P A 2
C58A C -0.014(3) 0.5716(18) 0.0997(16) 0.131(10) Uani 0.335(19) 1 d D U P B 2
H58D H 0.062445 0.589205 0.116774 0.196 Uiso 0.335(19) 1 calc R U P B 2
H58E H 0.006672 0.524112 0.073998 0.196 Uiso 0.335(19) 1 calc R U P B 2
H58F H -0.072506 0.537728 0.125436 0.196 Uiso 0.335(19) 1 calc R U P B 2
C60A C -0.046(4) 0.673(3) 0.0111(9) 0.164(13) Uani 0.335(19) 1 d D U P B 2
H60D H -0.059753 0.743583 -0.005744 0.246 Uiso 0.335(19) 1 calc R U P B 2
H60E H -0.102174 0.624916 -0.003398 0.246 Uiso 0.335(19) 1 calc R U P B 2
H60F H 0.040928 0.651689 0.005093 0.246 Uiso 0.335(19) 1 calc R U P B 2
C56A C -0.214(2) 0.696(4) 0.0781(18) 0.123(12) Uani 0.335(19) 1 d D U P B 2
H56D H -0.236222 0.698070 0.114599 0.184 Uiso 0.335(19) 1 calc R U P B 2
H56E H -0.263086 0.642236 0.064292 0.184 Uiso 0.335(19) 1 calc R U P B 2
H56F H -0.231362 0.763628 0.058615 0.184 Uiso 0.335(19) 1 calc R U P B 2
C64A C -0.225(2) 0.899(3) 0.1421(12) 0.114(9) Uani 0.41(2) 1 d D U P C 2
H64D H -0.287840 0.905942 0.169350 0.171 Uiso 0.41(2) 1 calc R U P C 2
H64E H -0.258099 0.855763 0.117134 0.171 Uiso 0.41(2) 1 calc R U P C 2
H64F H -0.205673 0.968382 0.124399 0.171 Uiso 0.41(2) 1 calc R U P C 2
C66A C -0.127(3) 0.7277(17) 0.1901(16) 0.151(12) Uani 0.41(2) 1 d D U P C 2
H66D H -0.047293 0.689372 0.194308 0.226 Uiso 0.41(2) 1 calc R U P C 2
H66E H -0.179383 0.695320 0.166293 0.226 Uiso 0.41(2) 1 calc R U P C 2
H66F H -0.169210 0.726201 0.223777 0.226 Uiso 0.41(2) 1 calc R U P C 2
C68A C -0.055(2) 0.915(2) 0.2074(8) 0.088(7) Uani 0.41(2) 1 d D U P C 2
H68D H 0.001231 0.874912 0.231472 0.131 Uiso 0.41(2) 1 calc R U P C 2
H68E H -0.127653 0.938726 0.226647 0.131 Uiso 0.41(2) 1 calc R U P C 2
H68F H -0.011549 0.975439 0.189826 0.131 Uiso 0.41(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.712(6) . ?
Al1 O4 1.727(5) . ?
Al1 O6 1.740(7) . ?
Al1 O8 1.70(2) . ?
Al1 O2 1.74(3) . ?
Al1 O5 1.712(15) . ?
Al1 O3 1.691(12) . ?
Al1 O7 1.683(15) . ?
F1 C4 1.333(14) . ?
F4 C4 1.293(12) . ?
F6 C4 1.342(16) . ?
F8 C6 1.325(12) . ?
F8 C29 1.57(4) . ?
F10 C6 1.330(14) . ?
F12 C6 1.331(10) . ?
F14 C8 1.430(17) . ?
F16 C8 1.304(12) . ?
F18 C8 1.320(10) . ?
F20 C12 1.355(13) . ?
F22 C12 1.338(11) . ?
F24 C12 1.309(12) . ?
F26 C14 1.373(12) . ?
F28 C14 1.289(11) . ?
F30 C14 1.325(10) . ?
F32 C16 1.310(13) . ?
F34 C16 1.344(12) . ?
F36 C16 1.329(12) . ?
F38 C20 1.275(15) . ?
F40 C20 1.283(16) . ?
F42 C20 1.393(15) . ?
F44 C22 1.335(16) . ?
F46 C22 1.360(14) . ?
F48 C22 1.313(14) . ?
F50 C24 1.314(16) . ?
F52 C24 1.277(14) . ?
F54 C24 1.324(16) . ?
O1 C1 1.347(9) . ?
O4 C10 1.348(8) . ?
O6 C18 1.349(9) . ?
O8 C26 1.45(2) . ?
C1 C4 1.526(14) . ?
C1 C6 1.549(13) . ?
C1 C8 1.514(12) . ?
C10 C12 1.525(11) . ?
C10 C14 1.555(10) . ?
C10 C16 1.536(12) . ?
C18 C20 1.624(14) . ?
C18 C22 1.532(13) . ?
C18 C24 1.550(14) . ?
C18 C61 1.600(18) . ?
C18 C31 1.518(17) . ?
C18 C63 1.575(16) . ?
C18 O3 1.312(13) . ?
C26 C28 1.517(14) . ?
C26 C30 1.616(13) . ?
C26 C32 1.513(12) . ?
C26 C34 1.47(2) . ?
C26 C36 1.469(18) . ?
C26 C38 1.679(18) . ?
C26 O2 1.28(3) . ?
F56 C28 1.319(16) . ?
F58 C28 1.364(17) . ?
F60 C28 1.294(16) . ?
F62 C30 1.341(14) . ?
F64 C30 1.345(17) . ?
F66 C30 1.337(15) . ?
F68 C32 1.327(17) . ?
F70 C32 1.352(15) . ?
F71 C32 1.351(17) . ?
F9 C34 1.322(18) . ?
F37 C34 1.332(18) . ?
F19 C34 1.334(18) . ?
F39 C36 1.310(16) . ?
F5 C36 1.336(18) . ?
F41 C36 1.351(18) . ?
F21 C38 1.345(17) . ?
F43 C38 1.311(16) . ?
F11 C38 1.352(18) . ?
Co1 P1 2.220(2) . ?
Co1 P1 2.2222(19) 2_575 ?
Co1 C40 2.023(9) . ?
Co1 C40 2.062(10) 2_575 ?
Co1 C44 2.046(7) . ?
Co1 C46 2.139(7) . ?
Co1 C48 2.073(7) . ?
Co1 C50 2.069(6) . ?
Co1 C52 2.013(8) . ?
P1 C40 1.920(12) 2_575 ?
P1 C40 1.843(13) . ?
C40 C42 1.516(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 C46 1.376(12) . ?
C44 C52 1.421(11) . ?
C44 C54 1.557(13) . ?
C46 C48 1.452(10) . ?
C46 C62 1.529(12) . ?
C48 H48 0.9300 . ?
C48 C50 1.372(10) . ?
C50 C52 1.414(10) . ?
C50 C17 1.507(9) . ?
C52 H52 0.9300 . ?
C54 C56 1.53(2) . ?
C54 C58 1.66(2) . ?
C54 C60 1.50(2) . ?
C54 C58A 1.477(18) . ?
C54 C60A 1.602(19) . ?
C54 C56A 1.520(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 C64 1.50(2) . ?
C62 C66 1.567(16) . ?
C62 C68 1.62(2) . ?
C62 C64A 1.583(17) . ?
C62 C66A 1.571(17) . ?
C62 C68A 1.505(16) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C17 C35 1.548(10) . ?
C17 C9 1.524(13) . ?
C17 C37 1.509(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Co2 Co2 3.4525(15) 2_556 ?
Co2 P2 2.2420(15) 2_556 ?
Co2 P2 2.2459(16) . ?
Co2 C19 2.102(5) . ?
Co2 C19 2.074(5) 2_556 ?
Co2 C5 2.119(5) . ?
Co2 C41 2.103(5) . ?
Co2 C21 2.049(5) . ?
Co2 C43 2.096(5) . ?
Co2 C11 2.045(5) . ?
P2 C19 1.841(6) . ?
P2 C19 1.866(6) 2_556 ?
C19 C39 1.500(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C5 C41 1.449(8) . ?
C5 C11 1.445(8) . ?
C5 C45 1.535(8) . ?
C41 C21 1.460(8) . ?
C41 C49 1.548(7) . ?
C21 H21 0.9300 . ?
C21 C43 1.408(7) . ?
C43 C11 1.418(7) . ?
C43 C53 1.519(7) . ?
C11 H11 0.9300 . ?
C45 C23 1.527(9) . ?
C45 C47 1.527(9) . ?
C45 C3 1.510(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C49 C25 1.542(8) . ?
C49 C51 1.524(9) . ?
C49 C13 1.514(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C53 C27 1.538(8) . ?
C53 C55 1.509(8) . ?
C53 C7 1.527(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
F45 C29 1.30(2) . ?
F23 C29 1.34(3) . ?
F47 C59 1.30(2) . ?
F3 C59 1.35(2) . ?
F49 C59 1.33(2) . ?
F25 C15 1.45(2) . ?
F51 C15 1.30(2) . ?
F13 C15 1.302(19) . ?
O5 C57 1.345(17) . ?
C57 C29 1.52(2) . ?
C57 C59 1.56(2) . ?
C57 C15 1.52(2) . ?
F53 C61 1.25(2) . ?
F27 C61 1.28(2) . ?
F55 C61 1.384(19) . ?
F7 C31 1.328(19) . ?
F57 C31 1.350(18) . ?
F29 C31 1.296(18) . ?
F59 C63 1.328(14) . ?
F15 C63 1.310(14) . ?
F61 C63 1.342(14) . ?
F31 C65 1.349(15) . ?
F63 C65 1.347(15) . ?
F2 C65 1.311(15) . ?
F65 C33 1.39(2) . ?
F33 C33 1.28(2) . ?
F67 C33 1.32(2) . ?
F17 C67 1.32(2) . ?
F69 C67 1.32(2) . ?
F35 C67 1.32(2) . ?
O7 C2 1.344(17) . ?
C2 C65 1.528(18) . ?
C2 C33 1.550(18) . ?
C2 C67 1.53(2) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 108.8(3) . . ?
O1 Al1 O6 114.6(5) . . ?
O4 Al1 O6 106.4(3) . . ?
O8 Al1 O1 110.5(9) . . ?
O8 Al1 O4 113.6(8) . . ?
O8 Al1 O6 102.9(6) . . ?
O5 Al1 O2 107.6(17) . . ?
O3 Al1 O2 111.2(11) . . ?
O3 Al1 O5 112.7(15) . . ?
O7 Al1 O2 110.5(16) . . ?
O7 Al1 O5 110.5(16) . . ?
O7 Al1 O3 104.4(13) . . ?
C1 O1 Al1 147.5(7) . . ?
C10 O4 Al1 149.4(5) . . ?
C18 O6 Al1 146.2(7) . . ?
C26 O8 Al1 141.3(11) . . ?
O1 C1 C4 111.7(7) . . ?
O1 C1 C6 110.8(7) . . ?
O1 C1 C8 108.8(8) . . ?
C4 C1 C6 108.0(9) . . ?
C8 C1 C4 108.0(8) . . ?
C8 C1 C6 109.6(7) . . ?
F1 C4 F6 107.1(10) . . ?
F1 C4 C1 110.1(9) . . ?
F4 C4 F1 107.4(11) . . ?
F4 C4 F6 105.6(11) . . ?
F4 C4 C1 115.9(9) . . ?
F6 C4 C1 110.3(9) . . ?
F8 C6 F10 110.5(9) . . ?
F8 C6 F12 103.8(9) . . ?
F8 C6 C1 110.9(9) . . ?
F10 C6 C1 110.3(8) . . ?
F12 C6 F10 109.3(9) . . ?
F12 C6 C1 112.0(8) . . ?
F14 C8 C1 107.6(9) . . ?
F16 C8 F14 106.7(9) . . ?
F16 C8 F18 108.3(8) . . ?
F16 C8 C1 112.1(7) . . ?
F18 C8 F14 107.8(9) . . ?
F18 C8 C1 114.0(8) . . ?
O4 C10 C12 110.7(7) . . ?
O4 C10 C14 110.9(6) . . ?
O4 C10 C16 108.6(6) . . ?
C12 C10 C14 108.2(6) . . ?
C12 C10 C16 109.5(8) . . ?
C16 C10 C14 108.9(7) . . ?
F20 C12 C10 109.6(10) . . ?
F22 C12 F20 106.4(10) . . ?
F22 C12 C10 110.4(7) . . ?
F24 C12 F20 110.0(9) . . ?
F24 C12 F22 108.8(10) . . ?
F24 C12 C10 111.5(8) . . ?
F26 C14 C10 108.2(7) . . ?
F28 C14 F26 106.2(8) . . ?
F28 C14 F30 108.1(8) . . ?
F28 C14 C10 111.3(7) . . ?
F30 C14 F26 109.4(8) . . ?
F30 C14 C10 113.4(7) . . ?
F32 C16 F34 103.7(9) . . ?
F32 C16 F36 110.8(9) . . ?
F32 C16 C10 113.2(8) . . ?
F34 C16 C10 110.0(8) . . ?
F36 C16 F34 107.2(8) . . ?
F36 C16 C10 111.6(8) . . ?
O6 C18 C20 106.8(8) . . ?
O6 C18 C22 105.6(9) . . ?
O6 C18 C24 118.3(7) . . ?
C22 C18 C20 106.1(8) . . ?
C22 C18 C24 108.3(9) . . ?
C24 C18 C20 110.9(9) . . ?
C31 C18 C61 116.5(12) . . ?
C31 C18 C63 107.6(11) . . ?
C63 C18 C61 108.3(12) . . ?
O3 C18 C61 109.4(14) . . ?
O3 C18 C31 118.8(14) . . ?
O3 C18 C63 93.3(12) . . ?
F38 C20 F40 110.5(13) . . ?
F38 C20 F42 108.5(13) . . ?
F38 C20 C18 111.2(10) . . ?
F40 C20 F42 106.3(11) . . ?
F40 C20 C18 113.6(10) . . ?
F42 C20 C18 106.3(11) . . ?
F44 C22 F46 103.4(11) . . ?
F44 C22 C18 114.1(12) . . ?
F46 C22 C18 114.8(12) . . ?
F48 C22 F44 103.7(12) . . ?
F48 C22 F46 110.1(13) . . ?
F48 C22 C18 110.0(10) . . ?
F50 C24 F54 109.0(13) . . ?
F50 C24 C18 106.6(11) . . ?
F52 C24 F50 106.1(13) . . ?
F52 C24 F54 108.8(14) . . ?
F52 C24 C18 118.1(12) . . ?
F54 C24 C18 108.0(10) . . ?
O8 C26 C28 114.3(11) . . ?
O8 C26 C30 109.9(12) . . ?
O8 C26 C32 104.3(9) . . ?
C28 C26 C30 107.2(9) . . ?
C32 C26 C28 115.5(9) . . ?
C32 C26 C30 105.2(8) . . ?
C34 C26 C36 118.9(12) . . ?
C34 C26 C38 105.9(11) . . ?
C36 C26 C38 107.1(9) . . ?
O2 C26 C34 102.4(13) . . ?
O2 C26 C36 115.4(16) . . ?
O2 C26 C38 106.1(18) . . ?
F56 C28 C26 117.0(15) . . ?
F56 C28 F58 107.3(16) . . ?
F58 C28 C26 107.3(15) . . ?
F60 C28 C26 107.0(12) . . ?
F60 C28 F56 104.1(17) . . ?
F60 C28 F58 114.4(16) . . ?
F62 C30 C26 110.2(11) . . ?
F62 C30 F64 109.3(16) . . ?
F64 C30 C26 112.6(13) . . ?
F66 C30 C26 113.3(12) . . ?
F66 C30 F62 105.5(13) . . ?
F66 C30 F64 105.6(16) . . ?
F68 C32 C26 105.8(16) . . ?
F68 C32 F70 106.6(16) . . ?
F68 C32 F71 114.5(16) . . ?
F70 C32 C26 110.1(13) . . ?
F71 C32 C26 112.3(11) . . ?
F71 C32 F70 107.4(13) . . ?
F9 C34 C26 106.5(15) . . ?
F9 C34 F37 110(2) . . ?
F9 C34 F19 108(2) . . ?
F37 C34 C26 116(2) . . ?
F37 C34 F19 108(2) . . ?
F19 C34 C26 108.1(18) . . ?
F39 C36 C26 111.1(15) . . ?
F39 C36 F5 115.5(17) . . ?
F39 C36 F41 110.4(18) . . ?
F5 C36 C26 108.8(18) . . ?
F5 C36 F41 106.2(19) . . ?
F41 C36 C26 104.2(17) . . ?
F21 C38 C26 108.5(15) . . ?
F21 C38 F11 104.6(19) . . ?
F43 C38 C26 112.9(13) . . ?
F43 C38 F21 108.9(16) . . ?
F43 C38 F11 110.2(19) . . ?
F11 C38 C26 111.3(17) . . ?
P1 Co1 P1 82.66(8) . 2_575 ?
C40 Co1 P1 53.5(3) . 2_575 ?
C40 Co1 P1 51.2(4) . . ?
C40 Co1 P1 50.8(3) 2_575 2_575 ?
C40 Co1 P1 53.1(3) 2_575 . ?
C40 Co1 C40 70.5(5) . 2_575 ?
C40 Co1 C44 153.4(4) . . ?
C40 Co1 C46 120.8(4) . . ?
C40 Co1 C46 144.9(4) 2_575 . ?
C40 Co1 C48 109.1(4) . . ?
C40 Co1 C48 174.4(4) 2_575 . ?
C40 Co1 C50 124.1(4) . . ?
C40 Co1 C50 136.6(4) 2_575 . ?
C44 Co1 P1 109.3(2) . 2_575 ?
C44 Co1 P1 154.5(3) . . ?
C44 Co1 C40 116.8(4) . 2_575 ?
C44 Co1 C46 38.3(3) . . ?
C44 Co1 C48 66.2(3) . . ?
C44 Co1 C50 69.9(3) . . ?
C46 Co1 P1 161.1(2) . . ?
C46 Co1 P1 106.33(19) . 2_575 ?
C48 Co1 P1 122.0(2) . . ?
C48 Co1 P1 133.8(2) . 2_575 ?
C48 Co1 C46 40.3(3) . . ?
C50 Co1 P1 101.22(18) . . ?
C50 Co1 P1 172.4(2) . 2_575 ?
C50 Co1 C46 68.1(2) . . ?
C50 Co1 C48 38.7(3) . . ?
C52 Co1 P1 117.3(3) . . ?
C52 Co1 P1 142.9(2) . 2_575 ?
C52 Co1 C40 114.5(4) . 2_575 ?
C52 Co1 C40 162.8(4) . . ?
C52 Co1 C44 41.0(3) . . ?
C52 Co1 C46 65.3(3) . . ?
C52 Co1 C48 64.1(3) . . ?
C52 Co1 C50 40.5(3) . . ?
Co1 P1 Co1 97.34(8) . 2_575 ?
C40 P1 Co1 59.2(3) 2_575 . ?
C40 P1 Co1 57.9(3) 2_575 2_575 ?
C40 P1 Co1 60.1(3) . 2_575 ?
C40 P1 Co1 58.9(3) . . ?
C40 P1 C40 77.6(5) . 2_575 ?
Co1 C40 Co1 109.5(5) . 2_575 ?
P1 C40 Co1 69.1(4) . 2_575 ?
P1 C40 Co1 69.9(4) . . ?
P1 C40 Co1 67.7(3) 2_575 2_575 ?
P1 C40 Co1 68.5(3) 2_575 . ?
P1 C40 P1 102.4(5) . 2_575 ?
C42 C40 Co1 125.0(7) . 2_575 ?
C42 C40 Co1 125.0(7) . . ?
C42 C40 P1 133.6(11) . . ?
C42 C40 P1 124.0(11) . 2_575 ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C44 Co1 74.5(4) . . ?
C46 C44 C52 106.5(6) . . ?
C46 C44 C54 132.1(9) . . ?
C52 C44 Co1 68.2(4) . . ?
C52 C44 C54 120.1(9) . . ?
C54 C44 Co1 131.3(6) . . ?
C44 C46 Co1 67.2(4) . . ?
C44 C46 C48 105.4(7) . . ?
C44 C46 C62 133.7(7) . . ?
C48 C46 Co1 67.4(4) . . ?
C48 C46 C62 120.4(8) . . ?
C62 C46 Co1 135.3(6) . . ?
Co1 C48 H48 125.3 . . ?
C46 C48 Co1 72.3(4) . . ?
C46 C48 H48 123.5 . . ?
C50 C48 Co1 70.5(4) . . ?
C50 C48 C46 113.1(7) . . ?
C50 C48 H48 123.5 . . ?
C48 C50 Co1 70.8(4) . . ?
C48 C50 C52 102.3(6) . . ?
C48 C50 C17 128.5(7) . . ?
C52 C50 Co1 67.6(4) . . ?
C52 C50 C17 127.9(7) . . ?
C17 C50 Co1 134.0(5) . . ?
Co1 C52 H52 125.1 . . ?
C44 C52 Co1 70.8(4) . . ?
C44 C52 H52 123.8 . . ?
C50 C52 Co1 71.9(4) . . ?
C50 C52 C44 112.5(8) . . ?
C50 C52 H52 123.8 . . ?
C44 C54 C58 105.7(11) . . ?
C44 C54 C60A 101.4(16) . . ?
C56 C54 C44 113.4(12) . . ?
C56 C54 C58 103.1(11) . . ?
C60 C54 C44 111.9(10) . . ?
C60 C54 C56 113.8(14) . . ?
C60 C54 C58 108.1(15) . . ?
C58A C54 C44 105.0(13) . . ?
C58A C54 C60A 108(2) . . ?
C58A C54 C56A 123(2) . . ?
C56A C54 C44 112(2) . . ?
C56A C54 C60A 105.0(18) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C46 C62 C66 106.5(9) . . ?
C46 C62 C68 107.5(9) . . ?
C46 C62 C64A 111.1(13) . . ?
C46 C62 C66A 100.9(15) . . ?
C64 C62 C46 120.4(11) . . ?
C64 C62 C66 111.3(11) . . ?
C64 C62 C68 104.4(15) . . ?
C66 C62 C68 105.8(13) . . ?
C66A C62 C64A 110.0(16) . . ?
C68A C62 C46 113.2(11) . . ?
C68A C62 C64A 107.3(15) . . ?
C68A C62 C66A 114.3(16) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C50 C17 C35 105.4(6) . . ?
C50 C17 C9 110.5(7) . . ?
C50 C17 C37 111.7(6) . . ?
C9 C17 C35 110.4(7) . . ?
C37 C17 C35 108.1(7) . . ?
C37 C17 C9 110.6(7) . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C9 H9A 109.5 . . ?
C17 C9 H9B 109.5 . . ?
C17 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C37 H37A 109.5 . . ?
C17 C37 H37B 109.5 . . ?
C17 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P2 Co2 Co2 39.75(4) 2_556 2_556 ?
P2 Co2 Co2 39.67(4) . 2_556 ?
P2 Co2 P2 79.42(6) 2_556 . ?
C19 Co2 Co2 33.97(14) . 2_556 ?
C19 Co2 Co2 34.50(14) 2_556 2_556 ?
C19 Co2 P2 50.98(16) 2_556 . ?
C19 Co2 P2 50.74(15) . 2_556 ?
C19 Co2 P2 50.33(16) 2_556 2_556 ?
C19 Co2 P2 49.98(16) . . ?
C19 Co2 C19 68.5(2) 2_556 . ?
C19 Co2 C5 122.5(2) 2_556 . ?
C19 Co2 C5 142.7(2) . . ?
C19 Co2 C41 159.1(2) 2_556 . ?
C19 Co2 C41 117.3(2) . . ?
C19 Co2 C43 121.4(2) 2_556 . ?
C5 Co2 Co2 143.83(15) . 2_556 ?
C5 Co2 P2 166.24(15) . . ?
C5 Co2 P2 105.67(15) . 2_556 ?
C41 Co2 Co2 147.20(14) . 2_556 ?
C41 Co2 P2 115.86(15) . 2_556 ?
C41 Co2 P2 148.95(16) . . ?
C41 Co2 C5 40.1(2) . . ?
C21 Co2 Co2 145.84(15) . 2_556 ?
C21 Co2 P2 113.46(16) . . ?
C21 Co2 P2 151.09(14) . 2_556 ?
C21 Co2 C19 157.2(2) . 2_556 ?
C21 Co2 C19 116.7(2) . . ?
C21 Co2 C5 68.2(2) . . ?
C21 Co2 C41 41.1(2) . . ?
C21 Co2 C43 39.70(18) . . ?
C43 Co2 Co2 141.53(14) . 2_556 ?
C43 Co2 P2 103.47(14) . . ?
C43 Co2 P2 166.48(13) . 2_556 ?
C43 Co2 C19 140.5(2) . . ?
C43 Co2 C5 68.6(2) . . ?
C43 Co2 C41 68.28(19) . . ?
C11 Co2 Co2 141.76(16) . 2_556 ?
C11 Co2 P2 127.97(16) . 2_556 ?
C11 Co2 P2 126.38(16) . . ?
C11 Co2 C19 107.3(2) . 2_556 ?
C11 Co2 C19 175.5(2) . . ?
C11 Co2 C5 40.6(2) . . ?
C11 Co2 C41 67.2(2) . . ?
C11 Co2 C21 66.6(2) . . ?
C11 Co2 C43 40.0(2) . . ?
Co2 P2 Co2 100.58(6) 2_556 . ?
C19 P2 Co2 60.74(16) 2_556 2_556 ?
C19 P2 Co2 59.74(16) 2_556 . ?
C19 P2 Co2 60.10(16) . 2_556 ?
C19 P2 Co2 60.95(16) . . ?
C19 P2 C19 78.7(3) . 2_556 ?
Co2 C19 Co2 111.5(2) 2_556 . ?
P2 C19 Co2 69.57(18) . 2_556 ?
P2 C19 Co2 68.51(18) 2_556 . ?
P2 C19 Co2 69.28(17) 2_556 2_556 ?
P2 C19 Co2 69.07(18) . . ?
P2 C19 P2 101.3(3) . 2_556 ?
C39 C19 Co2 125.5(4) . . ?
C39 C19 Co2 122.9(4) . 2_556 ?
C39 C19 P2 129.9(4) . . ?
C39 C19 P2 128.8(4) . 2_556 ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C5 Co2 69.3(3) . . ?
C41 C5 C45 135.5(5) . . ?
C11 C5 Co2 67.0(3) . . ?
C11 C5 C41 104.9(4) . . ?
C11 C5 C45 119.0(5) . . ?
C45 C5 Co2 133.5(4) . . ?
C5 C41 Co2 70.5(3) . . ?
C5 C41 C21 106.9(4) . . ?
C5 C41 C49 132.5(5) . . ?
C21 C41 Co2 67.4(3) . . ?
C21 C41 C49 120.2(5) . . ?
C49 C41 Co2 131.9(4) . . ?
Co2 C21 H21 123.5 . . ?
C41 C21 Co2 71.4(3) . . ?
C41 C21 H21 124.8 . . ?
C43 C21 Co2 71.9(3) . . ?
C43 C21 C41 110.5(4) . . ?
C43 C21 H21 124.8 . . ?
C21 C43 Co2 68.4(3) . . ?
C21 C43 C11 105.4(4) . . ?
C21 C43 C53 127.4(4) . . ?
C11 C43 Co2 68.1(3) . . ?
C11 C43 C53 127.0(4) . . ?
C53 C43 Co2 132.2(4) . . ?
Co2 C11 H11 123.3 . . ?
C5 C11 Co2 72.5(3) . . ?
C5 C11 H11 123.9 . . ?
C43 C11 Co2 71.9(3) . . ?
C43 C11 C5 112.2(4) . . ?
C43 C11 H11 123.9 . . ?
C23 C45 C5 115.8(5) . . ?
C47 C45 C5 105.7(5) . . ?
C47 C45 C23 110.1(5) . . ?
C3 C45 C5 111.1(5) . . ?
C3 C45 C23 105.1(5) . . ?
C3 C45 C47 109.1(5) . . ?
C45 C23 H23A 109.5 . . ?
C45 C23 H23B 109.5 . . ?
C45 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C3 H3A 109.5 . . ?
C45 C3 H3B 109.5 . . ?
C45 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C49 C41 113.2(4) . . ?
C51 C49 C41 108.2(5) . . ?
C51 C49 C25 110.5(5) . . ?
C13 C49 C41 110.4(5) . . ?
C13 C49 C25 106.4(5) . . ?
C13 C49 C51 108.1(5) . . ?
C49 C25 H25A 109.5 . . ?
C49 C25 H25B 109.5 . . ?
C49 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C13 H13A 109.5 . . ?
C49 C13 H13B 109.5 . . ?
C49 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C43 C53 C27 105.8(4) . . ?
C43 C53 C7 111.4(4) . . ?
C55 C53 C43 110.7(4) . . ?
C55 C53 C27 110.4(5) . . ?
C55 C53 C7 110.2(5) . . ?
C7 C53 C27 108.2(4) . . ?
C53 C27 H27A 109.5 . . ?
C53 C27 H27B 109.5 . . ?
C53 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C7 H7A 109.5 . . ?
C53 C7 H7B 109.5 . . ?
C53 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 O2 Al1 159(3) . . ?
C57 O5 Al1 156(3) . . ?
O5 C57 C29 110(2) . . ?
O5 C57 C59 107.1(19) . . ?
O5 C57 C15 113(2) . . ?
C29 C57 C59 109.0(18) . . ?
C15 C57 C29 112.1(18) . . ?
C15 C57 C59 105.7(17) . . ?
F45 C29 F8 125(3) . . ?
F45 C29 F23 101(3) . . ?
F45 C29 C57 116(3) . . ?
F23 C29 F8 98(3) . . ?
F23 C29 C57 112(2) . . ?
C57 C29 F8 103.8(19) . . ?
F47 C59 F3 113(3) . . ?
F47 C59 F49 104(2) . . ?
F47 C59 C57 116(2) . . ?
F3 C59 C57 105(2) . . ?
F49 C59 F3 106(3) . . ?
F49 C59 C57 113(2) . . ?
F25 C15 C57 106.8(18) . . ?
F51 C15 F25 102(2) . . ?
F51 C15 C57 113(2) . . ?
F13 C15 F25 105(2) . . ?
F13 C15 F51 112(2) . . ?
F13 C15 C57 117(2) . . ?
F53 C61 C18 114.4(17) . . ?
F53 C61 F27 114(2) . . ?
F53 C61 F55 110.3(19) . . ?
F27 C61 C18 105.9(14) . . ?
F27 C61 F55 106(2) . . ?
F55 C61 C18 105.1(17) . . ?
F7 C31 C18 105.4(14) . . ?
F7 C31 F57 108.9(19) . . ?
F57 C31 C18 110.9(18) . . ?
F29 C31 C18 108.5(14) . . ?
F29 C31 F7 110.5(19) . . ?
F29 C31 F57 112(2) . . ?
F59 C63 C18 111.8(13) . . ?
F59 C63 F61 105.1(15) . . ?
F15 C63 C18 107.9(16) . . ?
F15 C63 F59 109.0(17) . . ?
F15 C63 F61 109.1(17) . . ?
F61 C63 C18 113.9(13) . . ?
C18 O3 Al1 160.2(17) . . ?
C2 O7 Al1 161(2) . . ?
O7 C2 C65 102.8(17) . . ?
O7 C2 C33 107.1(18) . . ?
O7 C2 C67 110.4(19) . . ?
C65 C2 C33 114.0(17) . . ?
C67 C2 C65 112.2(17) . . ?
C67 C2 C33 109.9(16) . . ?
F31 C65 C2 105.9(19) . . ?
F63 C65 F31 105(2) . . ?
F63 C65 C2 107.9(19) . . ?
F2 C65 F31 112(2) . . ?
F2 C65 F63 110(2) . . ?
F2 C65 C2 115(2) . . ?
F65 C33 C2 108.9(19) . . ?
F33 C33 F65 102(2) . . ?
F33 C33 F67 120(3) . . ?
F33 C33 C2 109.3(19) . . ?
F67 C33 F65 103(2) . . ?
F67 C33 C2 112.3(19) . . ?
F17 C67 F69 103(3) . . ?
F17 C67 F35 105(2) . . ?
F17 C67 C2 111(2) . . ?
F69 C67 F35 108(3) . . ?
F69 C67 C2 112(2) . . ?
F35 C67 C2 116(2) . . ?
C54 C58A H58D 109.5 . . ?
C54 C58A H58E 109.5 . . ?
C54 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C54 C60A H60D 109.5 . . ?
C54 C60A H60E 109.5 . . ?
C54 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C54 C56A H56D 109.5 . . ?
C54 C56A H56E 109.5 . . ?
C54 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62 C66A H66D 109.5 . . ?
C62 C66A H66E 109.5 . . ?
C62 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C62 C68A H68D 109.5 . . ?
C62 C68A H68E 109.5 . . ?
C62 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C1 C4 60.2(16) . . . . ?
Al1 O1 C1 C6 -60.1(15) . . . . ?
Al1 O1 C1 C8 179.4(11) . . . . ?
Al1 O4 C10 C12 78.7(12) . . . . ?
Al1 O4 C10 C14 -41.5(13) . . . . ?
Al1 O4 C10 C16 -161.1(9) . . . . ?
Al1 O6 C18 C20 -93.8(16) . . . . ?
Al1 O6 C18 C22 153.6(14) . . . . ?
Al1 O6 C18 C24 32(2) . . . . ?
Al1 O8 C26 C28 -56(3) . . . . ?
Al1 O8 C26 C30 64(3) . . . . ?
Al1 O8 C26 C32 177(2) . . . . ?
Al1 O5 C57 C29 -66(7) . . . . ?
Al1 O5 C57 C59 176(6) . . . . ?
Al1 O5 C57 C15 60(7) . . . . ?
Al1 O7 C2 C65 -152(7) . . . . ?
Al1 O7 C2 C33 87(7) . . . . ?
Al1 O7 C2 C67 -32(8) . . . . ?
O1 Al1 O4 C10 -163.4(10) . . . . ?
O1 Al1 O6 C18 -75.8(16) . . . . ?
O1 Al1 O8 C26 -42(3) . . . . ?
O1 C1 C4 F1 -43.9(12) . . . . ?
O1 C1 C4 F4 -166.1(11) . . . . ?
O1 C1 C4 F6 74.0(10) . . . . ?
O1 C1 C6 F8 83.2(10) . . . . ?
O1 C1 C6 F10 -39.5(11) . . . . ?
O1 C1 C6 F12 -161.4(9) . . . . ?
O1 C1 C8 F14 76.6(10) . . . . ?
O1 C1 C8 F16 -40.3(12) . . . . ?
O1 C1 C8 F18 -163.8(8) . . . . ?
O4 Al1 O1 C1 35.0(14) . . . . ?
O4 Al1 O6 C18 163.9(14) . . . . ?
O4 Al1 O8 C26 81(3) . . . . ?
O4 C10 C12 F20 159.9(9) . . . . ?
O4 C10 C12 F22 43.1(12) . . . . ?
O4 C10 C12 F24 -78.0(9) . . . . ?
O4 C10 C14 F26 -76.3(9) . . . . ?
O4 C10 C14 F28 40.1(10) . . . . ?
O4 C10 C14 F30 162.2(8) . . . . ?
O4 C10 C16 F32 42.1(10) . . . . ?
O4 C10 C16 F34 -73.3(9) . . . . ?
O4 C10 C16 F36 167.8(8) . . . . ?
O6 Al1 O1 C1 -84.0(13) . . . . ?
O6 Al1 O4 C10 -39.5(11) . . . . ?
O6 Al1 O8 C26 -165(3) . . . . ?
O6 C18 C20 F38 52.2(14) . . . . ?
O6 C18 C20 F40 -73.2(12) . . . . ?
O6 C18 C20 F42 170.2(10) . . . . ?
O6 C18 C22 F44 41.6(13) . . . . ?
O6 C18 C22 F46 160.7(12) . . . . ?
O6 C18 C22 F48 -74.4(14) . . . . ?
O6 C18 C24 F50 39.0(15) . . . . ?
O6 C18 C24 F52 158.1(14) . . . . ?
O6 C18 C24 F54 -78.0(13) . . . . ?
O8 Al1 O1 C1 160.3(14) . . . . ?
O8 Al1 O4 C10 73.0(13) . . . . ?
O8 Al1 O6 C18 44.2(18) . . . . ?
O8 C26 C28 F56 165.9(19) . . . . ?
O8 C26 C28 F58 45.3(19) . . . . ?
O8 C26 C28 F60 -77.9(17) . . . . ?
O8 C26 C30 F62 160.4(13) . . . . ?
O8 C26 C30 F64 38.0(16) . . . . ?
O8 C26 C30 F66 -81.7(15) . . . . ?
O8 C26 C32 F68 48.7(18) . . . . ?
O8 C26 C32 F70 163.5(15) . . . . ?
O8 C26 C32 F71 -76.9(15) . . . . ?
C4 C1 C6 F8 -39.3(10) . . . . ?
C4 C1 C6 F10 -162.0(8) . . . . ?
C4 C1 C6 F12 76.1(11) . . . . ?
C4 C1 C8 F14 -162.0(9) . . . . ?
C4 C1 C8 F16 81.1(10) . . . . ?
C4 C1 C8 F18 -42.4(11) . . . . ?
C6 C1 C4 F1 78.0(10) . . . . ?
C6 C1 C4 F4 -44.1(14) . . . . ?
C6 C1 C4 F6 -164.1(8) . . . . ?
C6 C1 C8 F14 -44.6(11) . . . . ?
C6 C1 C8 F16 -161.6(9) . . . . ?
C6 C1 C8 F18 74.9(11) . . . . ?
C8 C1 C4 F1 -163.6(9) . . . . ?
C8 C1 C4 F4 74.3(14) . . . . ?
C8 C1 C4 F6 -45.7(10) . . . . ?
C8 C1 C6 F8 -156.7(8) . . . . ?
C8 C1 C6 F10 80.6(10) . . . . ?
C8 C1 C6 F12 -41.3(13) . . . . ?
C12 C10 C14 F26 162.1(8) . . . . ?
C12 C10 C14 F28 -81.6(10) . . . . ?
C12 C10 C14 F30 40.5(11) . . . . ?
C12 C10 C16 F32 163.1(8) . . . . ?
C12 C10 C16 F34 47.6(10) . . . . ?
C12 C10 C16 F36 -71.2(10) . . . . ?
C14 C10 C12 F20 -78.3(11) . . . . ?
C14 C10 C12 F22 164.9(10) . . . . ?
C14 C10 C12 F24 43.8(10) . . . . ?
C14 C10 C16 F32 -78.8(10) . . . . ?
C14 C10 C16 F34 165.8(8) . . . . ?
C14 C10 C16 F36 46.9(10) . . . . ?
C16 C10 C12 F20 40.2(11) . . . . ?
C16 C10 C12 F22 -76.6(11) . . . . ?
C16 C10 C12 F24 162.3(8) . . . . ?
C16 C10 C14 F26 43.2(9) . . . . ?
C16 C10 C14 F28 159.5(8) . . . . ?
C16 C10 C14 F30 -78.4(10) . . . . ?
C20 C18 C22 F44 -71.5(13) . . . . ?
C20 C18 C22 F46 47.6(15) . . . . ?
C20 C18 C22 F48 172.5(12) . . . . ?
C20 C18 C24 F50 162.8(12) . . . . ?
C20 C18 C24 F52 -78.0(16) . . . . ?
C20 C18 C24 F54 45.8(13) . . . . ?
C22 C18 C20 F38 164.6(13) . . . . ?
C22 C18 C20 F40 39.1(14) . . . . ?
C22 C18 C20 F42 -77.5(13) . . . . ?
C22 C18 C24 F50 -81.1(13) . . . . ?
C22 C18 C24 F52 38.0(17) . . . . ?
C22 C18 C24 F54 161.9(10) . . . . ?
C24 C18 C20 F38 -78.0(14) . . . . ?
C24 C18 C20 F40 156.6(11) . . . . ?
C24 C18 C20 F42 40.0(13) . . . . ?
C24 C18 C22 F44 169.4(11) . . . . ?
C24 C18 C22 F46 -71.5(15) . . . . ?
C24 C18 C22 F48 53.3(15) . . . . ?
C28 C26 C30 F62 -74.8(14) . . . . ?
C28 C26 C30 F64 162.8(15) . . . . ?
C28 C26 C30 F66 43.1(16) . . . . ?
C28 C26 C32 F68 -77.6(16) . . . . ?
C28 C26 C32 F70 37.2(15) . . . . ?
C28 C26 C32 F71 156.8(12) . . . . ?
C30 C26 C28 F56 44(2) . . . . ?
C30 C26 C28 F58 -76.8(15) . . . . ?
C30 C26 C28 F60 160.0(12) . . . . ?
C30 C26 C32 F68 164.4(14) . . . . ?
C30 C26 C32 F70 -80.8(13) . . . . ?
C30 C26 C32 F71 38.8(13) . . . . ?
C32 C26 C28 F56 -73(2) . . . . ?
C32 C26 C28 F58 166.3(14) . . . . ?
C32 C26 C28 F60 43.1(16) . . . . ?
C32 C26 C30 F62 48.6(14) . . . . ?
C32 C26 C30 F64 -73.7(15) . . . . ?
C32 C26 C30 F66 166.5(13) . . . . ?
C34 C26 C36 F39 -37.2(19) . . . . ?
C34 C26 C36 F5 -165.4(16) . . . . ?
C34 C26 C36 F41 81.7(19) . . . . ?
C34 C26 C38 F21 77.8(17) . . . . ?
C34 C26 C38 F43 -43.1(18) . . . . ?
C34 C26 C38 F11 -167.7(18) . . . . ?
C34 C26 O2 Al1 -69(5) . . . . ?
C36 C26 C34 F9 -46(2) . . . . ?
C36 C26 C34 F37 -168.5(17) . . . . ?
C36 C26 C34 F19 69(2) . . . . ?
C36 C26 C38 F21 -50.1(17) . . . . ?
C36 C26 C38 F43 -170.9(15) . . . . ?
C36 C26 C38 F11 64.5(18) . . . . ?
C36 C26 O2 Al1 61(5) . . . . ?
C38 C26 C34 F9 -166.5(14) . . . . ?
C38 C26 C34 F37 71(2) . . . . ?
C38 C26 C34 F19 -51(2) . . . . ?
C38 C26 C36 F39 82.6(15) . . . . ?
C38 C26 C36 F5 -45.5(17) . . . . ?
C38 C26 C36 F41 -158.5(15) . . . . ?
C38 C26 O2 Al1 180(4) . . . . ?
Co1 P1 C40 Co1 -121.3(4) . . . 2_575 ?
Co1 P1 C40 Co1 121.3(4) 2_575 . . . ?
Co1 P1 C40 P1 -61.4(3) . . . 2_575 ?
Co1 P1 C40 P1 60.0(3) 2_575 . . 2_575 ?
Co1 P1 C40 C42 119.7(11) . . . . ?
Co1 P1 C40 C42 -119.0(10) 2_575 . . . ?
Co1 C44 C46 C48 -56.8(5) . . . . ?
Co1 C44 C46 C62 131.7(8) . . . . ?
Co1 C44 C52 C50 60.0(5) . . . . ?
Co1 C44 C54 C56 -44.1(17) . . . . ?
Co1 C44 C54 C58 -156.3(11) . . . . ?
Co1 C44 C54 C60 86.3(14) . . . . ?
Co1 C44 C54 C58A 153(2) . . . . ?
Co1 C44 C54 C60A 40.8(19) . . . . ?
Co1 C44 C54 C56A -71(2) . . . . ?
Co1 C46 C48 C50 -58.9(5) . . . . ?
Co1 C46 C62 C64 61.8(18) . . . . ?
Co1 C46 C62 C66 -170.5(10) . . . . ?
Co1 C46 C62 C68 -57.4(14) . . . . ?
Co1 C46 C62 C64A 28.7(19) . . . . ?
Co1 C46 C62 C66A 145.2(17) . . . . ?
Co1 C46 C62 C68A -92.1(13) . . . . ?
Co1 C48 C50 C52 -60.7(4) . . . . ?
Co1 C48 C50 C17 131.5(7) . . . . ?
Co1 C50 C52 C44 -59.3(5) . . . . ?
Co1 C50 C17 C35 172.1(6) . . . . ?
Co1 C50 C17 C9 -68.5(10) . . . . ?
Co1 C50 C17 C37 55.0(10) . . . . ?
C40 P1 C40 Co1 61.4(3) 2_575 . . . ?
C40 P1 C40 Co1 -60.0(3) 2_575 . . 2_575 ?
C40 P1 C40 P1 0.000(1) 2_575 . . 2_575 ?
C40 P1 C40 C42 -179.0(12) 2_575 . . . ?
C44 C46 C48 Co1 56.6(5) . . . . ?
C44 C46 C48 C50 -2.2(8) . . . . ?
C44 C46 C62 C64 -40.1(18) . . . . ?
C44 C46 C62 C66 87.7(13) . . . . ?
C44 C46 C62 C68 -159.3(12) . . . . ?
C44 C46 C62 C64A -73.2(18) . . . . ?
C44 C46 C62 C66A 43.4(18) . . . . ?
C44 C46 C62 C68A 166.0(12) . . . . ?
C46 C44 C52 Co1 -65.2(5) . . . . ?
C46 C44 C52 C50 -5.2(9) . . . . ?
C46 C44 C54 C56 64.0(15) . . . . ?
C46 C44 C54 C58 -48.2(15) . . . . ?
C46 C44 C54 C60 -165.6(12) . . . . ?
C46 C44 C54 C58A -99(2) . . . . ?
C46 C44 C54 C60A 149.0(18) . . . . ?
C46 C44 C54 C56A 37(2) . . . . ?
C46 C48 C50 Co1 59.9(5) . . . . ?
C46 C48 C50 C52 -0.8(8) . . . . ?
C46 C48 C50 C17 -168.6(6) . . . . ?
C48 C46 C62 C64 149.5(14) . . . . ?
C48 C46 C62 C66 -82.7(12) . . . . ?
C48 C46 C62 C68 30.3(13) . . . . ?
C48 C46 C62 C64A 116.4(17) . . . . ?
C48 C46 C62 C66A -127.1(17) . . . . ?
C48 C46 C62 C68A -4.4(14) . . . . ?
C48 C50 C52 Co1 63.0(5) . . . . ?
C48 C50 C52 C44 3.7(8) . . . . ?
C48 C50 C17 C35 71.5(10) . . . . ?
C48 C50 C17 C9 -169.2(8) . . . . ?
C48 C50 C17 C37 -45.6(10) . . . . ?
C52 C44 C46 Co1 61.1(5) . . . . ?
C52 C44 C46 C48 4.3(8) . . . . ?
C52 C44 C46 C62 -167.2(8) . . . . ?
C52 C44 C54 C56 -130.7(12) . . . . ?
C52 C44 C54 C58 117.2(13) . . . . ?
C52 C44 C54 C60 -0.2(15) . . . . ?
C52 C44 C54 C58A 67(2) . . . . ?
C52 C44 C54 C60A -45.7(18) . . . . ?
C52 C44 C54 C56A -157.2(18) . . . . ?
C52 C50 C17 C35 -93.3(9) . . . . ?
C52 C50 C17 C9 26.1(10) . . . . ?
C52 C50 C17 C37 149.6(7) . . . . ?
C54 C44 C46 Co1 -132.1(9) . . . . ?
C54 C44 C46 C48 171.1(8) . . . . ?
C54 C44 C46 C62 -0.4(14) . . . . ?
C54 C44 C52 Co1 126.1(8) . . . . ?
C54 C44 C52 C50 -173.9(7) . . . . ?
C62 C46 C48 Co1 -130.5(7) . . . . ?
C62 C46 C48 C50 170.6(6) . . . . ?
C17 C50 C52 Co1 -129.1(6) . . . . ?
C17 C50 C52 C44 171.5(6) . . . . ?
Co2 P2 C19 Co2 -124.17(17) . . . 2_556 ?
Co2 P2 C19 Co2 124.17(17) 2_556 . . . ?
Co2 P2 C19 P2 62.63(17) 2_556 . . 2_556 ?
Co2 P2 C19 P2 -61.54(17) . . . 2_556 ?
Co2 P2 C19 C39 -116.4(5) 2_556 . . . ?
Co2 P2 C19 C39 119.4(5) . . . . ?
Co2 C5 C41 C21 -57.8(3) . . . . ?
Co2 C5 C41 C49 129.5(6) . . . . ?
Co2 C5 C11 C43 61.3(4) . . . . ?
Co2 C5 C45 C23 -73.8(7) . . . . ?
Co2 C5 C45 C47 164.1(5) . . . . ?
Co2 C5 C45 C3 46.0(8) . . . . ?
Co2 C41 C21 C43 -61.7(3) . . . . ?
Co2 C41 C49 C25 35.9(8) . . . . ?
Co2 C41 C49 C51 158.7(4) . . . . ?
Co2 C41 C49 C13 -83.2(6) . . . . ?
Co2 C21 C43 C11 -58.3(3) . . . . ?
Co2 C21 C43 C53 127.3(5) . . . . ?
Co2 C43 C11 C5 -61.6(4) . . . . ?
Co2 C43 C53 C27 -164.7(4) . . . . ?
Co2 C43 C53 C55 75.7(6) . . . . ?
Co2 C43 C53 C7 -47.4(6) . . . . ?
C19 P2 C19 Co2 61.54(17) 2_556 . . . ?
C19 P2 C19 Co2 -62.63(17) 2_556 . . 2_556 ?
C19 P2 C19 P2 0.000(1) 2_556 . . 2_556 ?
C19 P2 C19 C39 -179.0(6) 2_556 . . . ?
C5 C41 C21 Co2 59.7(3) . . . . ?
C5 C41 C21 C43 -1.9(6) . . . . ?
C5 C41 C49 C25 -66.4(8) . . . . ?
C5 C41 C49 C51 56.3(7) . . . . ?
C5 C41 C49 C13 174.4(6) . . . . ?
C41 C5 C11 Co2 -59.3(3) . . . . ?
C41 C5 C11 C43 2.0(6) . . . . ?
C41 C5 C45 C23 32.0(9) . . . . ?
C41 C5 C45 C47 -90.1(8) . . . . ?
C41 C5 C45 C3 151.7(6) . . . . ?
C41 C21 C43 Co2 61.3(3) . . . . ?
C41 C21 C43 C11 3.0(6) . . . . ?
C41 C21 C43 C53 -171.4(5) . . . . ?
C21 C41 C49 C25 121.6(6) . . . . ?
C21 C41 C49 C51 -115.6(6) . . . . ?
C21 C41 C49 C13 2.5(7) . . . . ?
C21 C43 C11 Co2 58.5(3) . . . . ?
C21 C43 C11 C5 -3.1(6) . . . . ?
C21 C43 C53 C27 101.5(6) . . . . ?
C21 C43 C53 C55 -18.1(7) . . . . ?
C21 C43 C53 C7 -141.2(5) . . . . ?
C11 C5 C41 Co2 57.8(3) . . . . ?
C11 C5 C41 C21 0.0(5) . . . . ?
C11 C5 C41 C49 -172.7(5) . . . . ?
C11 C5 C45 C23 -158.6(5) . . . . ?
C11 C5 C45 C47 79.3(6) . . . . ?
C11 C5 C45 C3 -38.8(7) . . . . ?
C11 C43 C53 C27 -71.8(6) . . . . ?
C11 C43 C53 C55 168.6(5) . . . . ?
C11 C43 C53 C7 45.6(7) . . . . ?
C45 C5 C41 Co2 -131.8(7) . . . . ?
C45 C5 C41 C21 170.5(6) . . . . ?
C45 C5 C41 C49 -2.2(10) . . . . ?
C45 C5 C11 Co2 128.3(5) . . . . ?
C45 C5 C11 C43 -170.4(5) . . . . ?
C49 C41 C21 Co2 -126.5(5) . . . . ?
C49 C41 C21 C43 171.8(5) . . . . ?
C53 C43 C11 Co2 -127.1(5) . . . . ?
C53 C43 C11 C5 171.3(5) . . . . ?
O2 Al1 O5 C57 -148(7) . . . . ?
O2 Al1 O3 C18 -53(6) . . . . ?
O2 Al1 O7 C2 -40(7) . . . . ?
O2 C26 C34 F9 82(2) . . . . ?
O2 C26 C34 F37 -40(3) . . . . ?
O2 C26 C34 F19 -162(3) . . . . ?
O2 C26 C36 F39 -159.5(19) . . . . ?
O2 C26 C36 F5 72(2) . . . . ?
O2 C26 C36 F41 -41(2) . . . . ?
O2 C26 C38 F21 -173.9(17) . . . . ?
O2 C26 C38 F43 65.2(19) . . . . ?
O2 C26 C38 F11 -59(2) . . . . ?
O5 Al1 O2 C26 25(5) . . . . ?
O5 Al1 O3 C18 -174(5) . . . . ?
O5 Al1 O7 C2 79(7) . . . . ?
O5 C57 C29 F8 -51(3) . . . . ?
O5 C57 C29 F45 169(3) . . . . ?
O5 C57 C29 F23 54(4) . . . . ?
O5 C57 C59 F47 43(3) . . . . ?
O5 C57 C59 F3 -82(3) . . . . ?
O5 C57 C59 F49 163(3) . . . . ?
O5 C57 C15 F25 37(3) . . . . ?
O5 C57 C15 F51 -74(3) . . . . ?
O5 C57 C15 F13 154(3) . . . . ?
C29 C57 C59 F47 -76(3) . . . . ?
C29 C57 C59 F3 159(3) . . . . ?
C29 C57 C59 F49 44(3) . . . . ?
C29 C57 C15 F25 162(2) . . . . ?
C29 C57 C15 F51 51(3) . . . . ?
C29 C57 C15 F13 -81(3) . . . . ?
C59 C57 C29 F8 66(2) . . . . ?
C59 C57 C29 F45 -74(3) . . . . ?
C59 C57 C29 F23 171(3) . . . . ?
C59 C57 C15 F25 -80(2) . . . . ?
C59 C57 C15 F51 170(2) . . . . ?
C59 C57 C15 F13 38(3) . . . . ?
C15 C57 C29 F8 -177.3(17) . . . . ?
C15 C57 C29 F45 43(3) . . . . ?
C15 C57 C29 F23 -72(3) . . . . ?
C15 C57 C59 F47 164(2) . . . . ?
C15 C57 C59 F3 39(3) . . . . ?
C15 C57 C59 F49 -77(3) . . . . ?
C61 C18 C31 F7 -41(2) . . . . ?
C61 C18 C31 F57 77(2) . . . . ?
C61 C18 C31 F29 -159.4(16) . . . . ?
C61 C18 C63 F59 -164.1(14) . . . . ?
C61 C18 C63 F15 -44.3(19) . . . . ?
C61 C18 C63 F61 77.0(18) . . . . ?
C61 C18 O3 Al1 25(6) . . . . ?
C31 C18 C61 F53 -153.9(16) . . . . ?
C31 C18 C61 F27 79.4(19) . . . . ?
C31 C18 C61 F55 -33(2) . . . . ?
C31 C18 C63 F59 -37.5(17) . . . . ?
C31 C18 C63 F15 82.4(19) . . . . ?
C31 C18 C63 F61 -156.3(16) . . . . ?
C31 C18 O3 Al1 -112(5) . . . . ?
C63 C18 C61 F53 -33(2) . . . . ?
C63 C18 C61 F27 -159.2(16) . . . . ?
C63 C18 C61 F55 89(2) . . . . ?
C63 C18 C31 F7 -162.7(16) . . . . ?
C63 C18 C31 F57 -45(2) . . . . ?
C63 C18 C31 F29 79.0(18) . . . . ?
C63 C18 O3 Al1 136(5) . . . . ?
O3 Al1 O2 C26 -99(5) . . . . ?
O3 Al1 O5 C57 -25(7) . . . . ?
O3 Al1 O7 C2 -160(7) . . . . ?
O3 C18 C61 F53 68(2) . . . . ?
O3 C18 C61 F27 -59(2) . . . . ?
O3 C18 C61 F55 -171.0(18) . . . . ?
O3 C18 C31 F7 93(2) . . . . ?
O3 C18 C31 F57 -149(2) . . . . ?
O3 C18 C31 F29 -25(2) . . . . ?
O3 C18 C63 F59 84.2(17) . . . . ?
O3 C18 C63 F15 -156.0(19) . . . . ?
O3 C18 C63 F61 -34.7(19) . . . . ?
O7 Al1 O2 C26 145(5) . . . . ?
O7 Al1 O5 C57 92(7) . . . . ?
O7 Al1 O3 C18 66(6) . . . . ?
O7 C2 C65 F31 96(2) . . . . ?
O7 C2 C65 F63 -16(2) . . . . ?
O7 C2 C65 F2 -139(3) . . . . ?
O7 C2 C33 F65 -43(3) . . . . ?
O7 C2 C33 F33 68(3) . . . . ?
O7 C2 C33 F67 -156(3) . . . . ?
O7 C2 C67 F17 65(3) . . . . ?
O7 C2 C67 F69 -50(3) . . . . ?
O7 C2 C67 F35 -175(3) . . . . ?
C65 C2 C33 F65 -156(2) . . . . ?
C65 C2 C33 F33 -45(3) . . . . ?
C65 C2 C33 F67 91(3) . . . . ?
C65 C2 C67 F17 179(3) . . . . ?
C65 C2 C67 F69 64(3) . . . . ?
C65 C2 C67 F35 -61(3) . . . . ?
C33 C2 C65 F31 -148(2) . . . . ?
C33 C2 C65 F63 99(2) . . . . ?
C33 C2 C65 F2 -24(3) . . . . ?
C33 C2 C67 F17 -53(3) . . . . ?
C33 C2 C67 F69 -168(3) . . . . ?
C33 C2 C67 F35 67(3) . . . . ?
C67 C2 C65 F31 -22(3) . . . . ?
C67 C2 C65 F63 -135(2) . . . . ?
C67 C2 C65 F2 102(3) . . . . ?
C67 C2 C33 F65 77(3) . . . . ?
C67 C2 C33 F33 -172(2) . . . . ?
C67 C2 C33 F67 -36(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -8 5 0.0543 -0.0009 -8.0023 4.9971 -0.1055 -0.5046 -0.9244
-6 1 -7 0.1799 -6.0075 0.9941 -6.9731 -0.9079 0.2506 0.2957
6 -1 7 0.1799 6.0075 -0.9941 6.9731 0.9079 -0.2506 -0.2957
0 8 4 0.0267 0.0075 8.0069 3.9922 0.2247 -0.0276 0.9552
0 -8 -5 0.0493 -0.0082 -8.0074 -4.9910 -0.2380 0.0867 -0.9586
-3 3 14 0.1094 -2.9895 3.0075 13.9918 -0.1684 -0.8442 0.5019
3 -3 -14 0.1094 2.9895 -3.0075 -13.9918 0.1684 0.8442 -0.5019
1 7 -7 0.0269 0.9993 7.0012 -6.9975 0.1969 0.6283 0.7662

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT088_ap_abs2             
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.69 Note  
RESPONSE: The poor data/parameter ratio is a result of the extensive
disorder within structure.
;
_vrf_PLAT230_ap_abs2             
;
PROBLEM: Hirshfeld Test Diff for    P1       --C40      .       10.4 s.u.  
RESPONSE: The difference in ADPs is due to the complex environment
around the diphosphete ligand as well as unresolved disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ap_abs_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2381409'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H62 Co2 O2 P), 2(Al C16 F36 O4), 0.5[CH2Cl2], 1[CH2Cl2]'
_chemical_formula_sum            'C105.50 H127 Al2 Cl3 Co4 F72 O12 P2'
_chemical_formula_weight         3413.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H124 Al2 Co4 F72 O12 P2 CH2 Cl2'
_chemical_oxdiff_usercomment     'Co-DP + Agpftb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6948(4)
_cell_length_b                   20.5290(7)
_cell_length_c                   22.3059(7)
_cell_angle_alpha                76.935(3)
_cell_angle_beta                 80.111(3)
_cell_angle_gamma                81.106(3)
_cell_volume                     6846.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16273
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.9540
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    6.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3438
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41916
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.045
_diffrn_reflns_theta_max         67.045
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   61.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564  -38.0000   60.0000 192

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  101.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564   38.0000 -120.0000 164

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   67.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564  -38.0000  -90.0000 168

#__ type_ start__ end____ width___ exp.time_
  4 omega   95.00  126.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -35.1974 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   80.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  -95.2321 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  166.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -30.0000 250

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00   77.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 116

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00  107.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -158.6860 180

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00   70.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00  168.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000    0.0000 198

#__ type_ start__ end____ width___ exp.time_
 11 omega   27.00   76.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -35.1974 98

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  132.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  -95.2321 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   12.00  109.00   0.5000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   95.4158 194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0328397000
_diffrn_orient_matrix_UB_12      0.0683862000
_diffrn_orient_matrix_UB_13      -0.0056955000
_diffrn_orient_matrix_UB_21      -0.0270418000
_diffrn_orient_matrix_UB_22      0.0237192000
_diffrn_orient_matrix_UB_23      -0.0654061000
_diffrn_orient_matrix_UB_31      -0.0909099000
_diffrn_orient_matrix_UB_32      0.0279855000
_diffrn_orient_matrix_UB_33      0.0286383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16552
_reflns_number_total             23556
_reflns_odcompleteness_completeness 96.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2649
_refine_ls_number_reflns         23556
_refine_ls_number_restraints     2072
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C39-F68 = C39-F70 = C39-F72
 1.53 with sigma of 0.02
 F76-C89 = F77-C11 = F78-C45
 1.33 with sigma of 0.02
 F68A-C39A = F70A-C39A = F72A-C39A
 1.33 with sigma of 0.02
 F15A-C51A = F27A-C51A = F7A-C51A
 1.33 with sigma of 0.02
 F55A-C108 = F29A-C108 = F31A-C108
 1.33 with sigma of 0.02
 F53A-C49A = F51A-C49A = F13A-C49A
 1.33 with sigma of 0.02
 F25-C97 = F49-C97 = F3-C97 = F25A-C97A = F3A-C97A = F49A-C97A = F23-C3 = F47-
 C3 = F45-C3 = F23A-C3A = F47A-C3A = F45A-C3A = F51-C49 = F53-C49 = F13-C49
 1.33 with sigma of 0.02
 C95A-C3A = C95-C3 = C95-C49 = C95A-C49A = C97-C95 = C97A-C95A
 1.53 with sigma of 0.02
 F19A-C23A = F37A-C23A = F9A-C23A
 1.33 with sigma of 0.02
 F68-F70 = F68-F72 = F70-F72
 2.55 with sigma of 0.04
 F72A-F68A
 2.2 with sigma of 0.04
 F68A-F70A
 2.2 with sigma of 0.04
 F70A-F72A
 2.2 with sigma of 0.04
 F27A-F15A
 2.2 with sigma of 0.04
 F27A-F7A
 2.2 with sigma of 0.04
 F7A-F15A
 2.2 with sigma of 0.04
 F31A-F29A
 2.2 with sigma of 0.04
 F29A-F55A
 2.2 with sigma of 0.04
 F55A-F31A
 2.2 with sigma of 0.04
 F49A-F3A
 2.2 with sigma of 0.04
 F49A-F25A
 2.2 with sigma of 0.04
 F23-F45
 2.2 with sigma of 0.04
 F45-F47
 2.2 with sigma of 0.04
 F47-F23
 2.2 with sigma of 0.04
 F23A-F47A
 2.2 with sigma of 0.04
 F23A-F45A
 2.2 with sigma of 0.04
 F45A-F47A
 2.2 with sigma of 0.04
 F53-F13
 2.2 with sigma of 0.04
 F13-F51
 2.2 with sigma of 0.04
 F51-F53
 2.2 with sigma of 0.04
 F53A-F13A
 2.2 with sigma of 0.04
 F13A-F51A
 2.2 with sigma of 0.04
 F51A-F53A
 2.2 with sigma of 0.04
 F25-F49
 2.2 with sigma of 0.04
 F49-F3
 2.2 with sigma of 0.04
 F3-F25
 2.2 with sigma of 0.04
 F25A-F3A
 2.2 with sigma of 0.04
 C49A-C3A
 2.55 with sigma of 0.04
 C3A-C97A
 2.55 with sigma of 0.04
 C97A-C49A
 2.55 with sigma of 0.04
 F37A-F19A
 2.2 with sigma of 0.04
 F19A-F9A
 2.2 with sigma of 0.04
 F9A-F37A
 2.2 with sigma of 0.04
 F1-C73 \\sim F1A-C73A
 with sigma of 0.02
 F4-C73 \\sim F4A-C73A
 with sigma of 0.02
 F6-C73 \\sim F6A-C73A
 with sigma of 0.02
 F8-C37 \\sim F8A-C37A
 with sigma of 0.02
 F10-C37 \\sim F10A-C37A
 with sigma of 0.02
 F12-C37 \\sim F12A-C37A
 with sigma of 0.02
 F14-C75 \\sim F14A-C75A
 with sigma of 0.02
 F16-C75 \\sim F16A-C75A
 with sigma of 0.02
 F18-C75 \\sim F18A-C75A
 with sigma of 0.02
 C9-C73 \\sim C9-C73A
 with sigma of 0.02
 C9-C37 \\sim C9-C37A
 with sigma of 0.02
 C9-C75 \\sim C9-C75A
 with sigma of 0.02
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F1-F6 \\sim F1A-F6A
 with sigma of 0.04
 F1-C9 \\sim F1A-C9
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C9 \\sim F4A-C9
 with sigma of 0.04
 F6-C9 \\sim F6A-C9
 with sigma of 0.04
 F8-F10 \\sim F8A-F10A
 with sigma of 0.04
 F8-F12 \\sim F8A-F12A
 with sigma of 0.04
 F8-C9 \\sim F8A-C9
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C9 \\sim F10A-C9
 with sigma of 0.04
 F12-C9 \\sim F12A-C9
 with sigma of 0.04
 F14-F16 \\sim F14A-F16A
 with sigma of 0.04
 F14-F18 \\sim F14A-F18A
 with sigma of 0.04
 F14-C9 \\sim F14A-C9
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C9 \\sim F16A-C9
 with sigma of 0.04
 F18-C9 \\sim F18A-C9
 with sigma of 0.04
 C81-C41 \\sim C81-C41A
 with sigma of 0.02
 F54-C41 \\sim F54A-C41A
 with sigma of 0.02
 F52-C41 \\sim F52A-C41A
 with sigma of 0.02
 F50-C41 \\sim F50A-C41A
 with sigma of 0.02
 C81-F54 \\sim C81-F54A
 with sigma of 0.04
 C81-F52 \\sim C81-F52A
 with sigma of 0.04
 C81-F50 \\sim C81-F50A
 with sigma of 0.04
 F54-F52 \\sim F54A-F52A
 with sigma of 0.04
 F54-F50 \\sim F54A-F50A
 with sigma of 0.04
 F52-F50 \\sim F52A-F50A
 with sigma of 0.04
 C77-C39 \\sim C77-C39A
 with sigma of 0.02
 C39-F68 \\sim C39A-F68A
 with sigma of 0.02
 C39-F70 \\sim C39A-F70A
 with sigma of 0.02
 C39-F72 \\sim C39A-F72A
 with sigma of 0.02
 C77-F68 \\sim C77-F68A
 with sigma of 0.04
 C77-F70 \\sim C77-F70A
 with sigma of 0.04
 C77-F72 \\sim C77-F72A
 with sigma of 0.04
 F68-F70 \\sim F68A-F70A
 with sigma of 0.04
 F68-F72 \\sim F68A-F72A
 with sigma of 0.04
 F70-F72 \\sim F70A-F72A
 with sigma of 0.04
 C55-C15 \\sim C55-C15A
 with sigma of 0.02
 C15-C61 \\sim C15A-C61A
 with sigma of 0.02
 C15-C31 \\sim C15A-C31A
 with sigma of 0.02
 C15-C63 \\sim C15A-C63A
 with sigma of 0.02
 C55-C61 \\sim C55-C61A
 with sigma of 0.04
 C55-C31 \\sim C55-C31A
 with sigma of 0.04
 C55-C63 \\sim C55-C63A
 with sigma of 0.04
 C61-C31 \\sim C61A-C31A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C31-C63 \\sim C31A-C63A
 with sigma of 0.04
 F27-C51 \\sim F27A-C51A
 with sigma of 0.02
 F7-C51 \\sim F7A-C51A
 with sigma of 0.02
 F59-C99 \\sim F59A-C99A
 with sigma of 0.02
 F29-C101 \\sim F29A-C108
 with sigma of 0.02
 F15-C51 \\sim F15A-C51A
 with sigma of 0.02
 F31-C101 \\sim F31A-C108
 with sigma of 0.02
 F61-C99 \\sim F61A-C99A
 with sigma of 0.02
 C25-C51 \\sim C25-C51A
 with sigma of 0.02
 C25-C99 \\sim C25-C99A
 with sigma of 0.02
 C25-C101 \\sim C25-C108
 with sigma of 0.02
 F55-C101 \\sim F55A-C108
 with sigma of 0.02
 F57-C99 \\sim F57A-C99A
 with sigma of 0.02
 F27-F7 \\sim F27A-F7A
 with sigma of 0.04
 F27-F15 \\sim F27A-F15A
 with sigma of 0.04
 F27-C25 \\sim F27A-C25
 with sigma of 0.04
 F7-F15 \\sim F7A-F15A
 with sigma of 0.04
 F7-C25 \\sim F7A-C25
 with sigma of 0.04
 F59-F61 \\sim F59A-F61A
 with sigma of 0.04
 F59-C25 \\sim F59A-C25
 with sigma of 0.04
 F59-F57 \\sim F59A-F57A
 with sigma of 0.04
 F29-F31 \\sim F29A-F31A
 with sigma of 0.04
 F29-C25 \\sim F29A-C25
 with sigma of 0.04
 F29-F55 \\sim F29A-F55A
 with sigma of 0.04
 F15-C25 \\sim F15A-C25
 with sigma of 0.04
 F31-C25 \\sim F31A-C25
 with sigma of 0.04
 F31-F55 \\sim F31A-F55A
 with sigma of 0.04
 F61-C25 \\sim F61A-C25
 with sigma of 0.04
 F61-F57 \\sim F61A-F57A
 with sigma of 0.04
 C25-F55 \\sim C25-F55A
 with sigma of 0.04
 C25-F57 \\sim C25-F57A
 with sigma of 0.04
 F63-C13 \\sim F63A-C13A
 with sigma of 0.02
 F2-C13 \\sim F2A-C13A
 with sigma of 0.02
 F65-C13 \\sim F65A-C13A
 with sigma of 0.02
 F33-C105 \\sim F33A-C109
 with sigma of 0.02
 F67-C105 \\sim F67A-C109
 with sigma of 0.02
 F17-C105 \\sim F17A-C109
 with sigma of 0.02
 F69-C53 \\sim F69A-C53A
 with sigma of 0.02
 F35-C53 \\sim F35A-C53A
 with sigma of 0.02
 F71-C53 \\sim F71A-C53A
 with sigma of 0.02
 C103-C13 \\sim C103-C13A
 with sigma of 0.02
 C103-C105 \\sim C103-C109
 with sigma of 0.02
 C103-C53 \\sim C103-C53A
 with sigma of 0.02
 F63-F2 \\sim F63A-F2A
 with sigma of 0.04
 F63-F65 \\sim F63A-F65A
 with sigma of 0.04
 F63-C103 \\sim F63A-C103
 with sigma of 0.04
 F2-F65 \\sim F2A-F65A
 with sigma of 0.04
 F2-C103 \\sim F2A-C103
 with sigma of 0.04
 F65-C103 \\sim F65A-C103
 with sigma of 0.04
 F33-F67 \\sim F33A-F67A
 with sigma of 0.04
 F33-F17 \\sim F33A-F17A
 with sigma of 0.04
 F33-C103 \\sim F33A-C103
 with sigma of 0.04
 F67-F17 \\sim F67A-F17A
 with sigma of 0.04
 F67-C103 \\sim F67A-C103
 with sigma of 0.04
 F17-C103 \\sim F17A-C103
 with sigma of 0.04
 F69-F35 \\sim F69A-F35A
 with sigma of 0.04
 F69-F71 \\sim F69A-F71A
 with sigma of 0.04
 F69-C103 \\sim F69A-C103
 with sigma of 0.04
 F35-F71 \\sim F35A-F71A
 with sigma of 0.04
 F35-C103 \\sim F35A-C103
 with sigma of 0.04
 F71-C103 \\sim F71A-C103
 with sigma of 0.04
 C78-C88 \\sim C78-C88A
 with sigma of 0.02
 C88-C90 \\sim C88A-C90A
 with sigma of 0.02
 C88-C92 \\sim C88A-C92A
 with sigma of 0.02
 C88-C94 \\sim C88A-C94A
 with sigma of 0.02
 C78-C90 \\sim C78-C90A
 with sigma of 0.04
 C78-C92 \\sim C78-C92A
 with sigma of 0.04
 C78-C94 \\sim C78-C94A
 with sigma of 0.04
 C90-C92 \\sim C90A-C92A
 with sigma of 0.04
 C90-C94 \\sim C90A-C94A
 with sigma of 0.04
 C92-C94 \\sim C92A-C94A
 with sigma of 0.04
 Al2-O2 \\sim Al2-O2A
 with sigma of 0.02
 Al2-O7 \\sim Al2-O7A
 with sigma of 0.02
 F9-C23 \\sim F9A-C23A
 with sigma of 0.02
 F37-C23 \\sim F37A-C23A
 with sigma of 0.02
 F19-C23 \\sim F19A-C23A
 with sigma of 0.02
 F39-C93 \\sim F39A-C93A
 with sigma of 0.02
 F5-C93 \\sim F5A-C93A
 with sigma of 0.02
 F41-C93 \\sim F41A-C93A
 with sigma of 0.02
 F41-F53A \\sim F41A-F53A
 with sigma of 0.02
 F21-C47 \\sim F21A-C47A
 with sigma of 0.02
 F43-C47 \\sim F43A-C47A
 with sigma of 0.02
 F11-C47 \\sim F11A-C47A
 with sigma of 0.02
 O7-C91 \\sim O7A-C91A
 with sigma of 0.02
 C91-C23 \\sim C91A-C23A
 with sigma of 0.02
 C91-C93 \\sim C91A-C93A
 with sigma of 0.02
 C91-C47 \\sim C91A-C47A
 with sigma of 0.02
 Al2-C91 \\sim Al2-C91A
 with sigma of 0.04
 F9-F37 \\sim F9A-F37A
 with sigma of 0.04
 F9-F19 \\sim F9A-F19A
 with sigma of 0.04
 F9-C91 \\sim F9A-C91A
 with sigma of 0.04
 F37-F19 \\sim F37A-F19A
 with sigma of 0.04
 F37-C91 \\sim F37A-C91A
 with sigma of 0.04
 F19-C91 \\sim F19A-C91A
 with sigma of 0.04
 F39-F5 \\sim F39A-F5A
 with sigma of 0.04
 F39-F41 \\sim F39A-F41A
 with sigma of 0.04
 F39-C91 \\sim F39A-C91A
 with sigma of 0.04
 F5-F41 \\sim F5A-F41A
 with sigma of 0.04
 F5-C91 \\sim F5A-C91A
 with sigma of 0.04
 F41-C91 \\sim F41A-C91A
 with sigma of 0.04
 F21-F43 \\sim F21A-F43A
 with sigma of 0.04
 F21-F11 \\sim F21A-F11A
 with sigma of 0.04
 F21-C91 \\sim F21A-C91A
 with sigma of 0.04
 F43-F11 \\sim F43A-F11A
 with sigma of 0.04
 F43-C91 \\sim F43A-C91A
 with sigma of 0.04
 F11-C91 \\sim F11A-C91A
 with sigma of 0.04
 O7-C23 \\sim O7A-C23A
 with sigma of 0.04
 O7-C93 \\sim O7A-C93A
 with sigma of 0.04
 O7-C47 \\sim O7A-C47A
 with sigma of 0.04
 C23-C93 \\sim C23A-C93A
 with sigma of 0.04
 C23-C47 \\sim C23A-C47A
 with sigma of 0.04
 C93-C47 \\sim C93A-C47A
 with sigma of 0.04
 C93-F53A \\sim C93A-F53A
 with sigma of 0.04
3. Rigid bond restraints
 F1, F4, F6, F8, F10, F12, F14, F16, F18, C73, C37, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F22 \\sim C85 \\sim C89: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
F1 \\sim F4 \\sim F6 \\sim F8 \\sim F10 \\sim F12 \\sim F14 \\sim F16 \\sim F18
\\sim C73 \\sim C37 \\sim C75: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
F1 \\sim F4 \\sim F6 \\sim F8 \\sim F10 \\sim F12 \\sim F14 \\sim F16 \\sim F18
\\sim C9 \\sim C73 \\sim C37 \\sim C75 \\sim F1A \\sim F4A \\sim F6A \\sim F8A
\\sim F10A \\sim F12A \\sim F14A \\sim F16A \\sim F18A \\sim C73A \\sim C37A
\\sim C75A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C15A \\sim C15: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F27 \\sim F7 \\sim F59 \\sim F29 \\sim F15 \\sim F31 \\sim F61 \\sim C25 \\sim
F55 \\sim C51 \\sim F57 \\sim C99 \\sim C101 \\sim F27A \\sim F7A \\sim F59A
\\sim F29A \\sim F15A \\sim F31A \\sim F61A \\sim F55A \\sim C51A \\sim F57A
\\sim C99A \\sim C108: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
F63 \\sim F2 \\sim F65 \\sim F33 \\sim F67 \\sim F17 \\sim F69 \\sim F35 \\sim
F71 \\sim C103 \\sim C13 \\sim C105 \\sim C53 \\sim F63A \\sim F2A \\sim F65A
\\sim F33A \\sim F67A \\sim F17A \\sim F69A \\sim F35A \\sim F71A \\sim C13A
\\sim C109 \\sim C53A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C88A \\sim C88 \\sim C90 \\sim C90A \\sim C94A \\sim C94 \\sim C92 \\sim C92A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C5 \\sim C110: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F45 \\sim F23 \\sim F47 \\sim F3 \\sim F49 \\sim F25 \\sim F51 \\sim F13 \\sim
F53 \\sim O2 \\sim C95 \\sim C3 \\sim C97 \\sim C49 \\sim F45A \\sim F23A \\sim
F47A \\sim F3A \\sim F49A \\sim F25A \\sim F51A \\sim F13A \\sim F53A \\sim O2A
\\sim C95A \\sim C3A \\sim C97A \\sim C49A: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
F9A \\sim F9 \\sim F37 \\sim F19 \\sim F39 \\sim F5 \\sim F41 \\sim F21 \\sim
F43 \\sim F11 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim F37A \\sim F19A
\\sim F39A \\sim F5A \\sim F41A \\sim F21A \\sim F43A \\sim F11A \\sim C91A
\\sim C23A \\sim C93A \\sim C47A \\sim O7 \\sim O7A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
5. Others
 Sof(F1A)=Sof(F4A)=Sof(F6A)=Sof(F8A)=Sof(F10A)=Sof(F12A)=Sof(F14A)=Sof(F16A)=
 Sof(F18A)=Sof(C73A)=Sof(C37A)=Sof(C75A)=1-FVAR(1)
 Sof(F1)=Sof(F4)=Sof(F6)=Sof(F8)=Sof(F10)=Sof(F12)=Sof(F14)=Sof(F16)=Sof(F18)=
 Sof(C73)=Sof(C37)=Sof(C75)=FVAR(1)
 Sof(O3)=Sof(C41A)=Sof(F50A)=Sof(F52A)=Sof(F54A)=1-FVAR(2)
 Sof(F54)=Sof(F52)=Sof(F50)=Sof(C41)=Sof(O14)=FVAR(2)
 Sof(O12)=Sof(C39A)=Sof(F68A)=Sof(F72A)=Sof(F70A)=Sof(F75)=Sof(F73)=Sof(C110)=
 Sof(F74)=1-FVAR(3)
 Sof(F44)=Sof(F46)=Sof(F48)=Sof(C39)=Sof(C5)=Sof(F68)=Sof(F70)=Sof(F72)=
 Sof(O13)=FVAR(3)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C15A)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(4)
 Sof(C15)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(4)
 Sof(F27A)=Sof(F7A)=Sof(F59A)=Sof(F29A)=Sof(F15A)=Sof(F31A)=Sof(F61A)=
 Sof(F55A)=Sof(C51A)=Sof(F57A)=Sof(C99A)=Sof(C108)=1-FVAR(5)
 Sof(F27)=Sof(F7)=Sof(F59)=Sof(F29)=Sof(F15)=Sof(F31)=Sof(F61)=Sof(F55)=
 Sof(C51)=Sof(F57)=Sof(C99)=Sof(C101)=FVAR(5)
 Sof(F63A)=Sof(F2A)=Sof(F65A)=Sof(F33A)=Sof(F67A)=Sof(F17A)=Sof(F69A)=
 Sof(F35A)=Sof(F71A)=Sof(C13A)=Sof(C109)=Sof(C53A)=1-FVAR(6)
 Sof(F63)=Sof(F2)=Sof(F65)=Sof(F33)=Sof(F67)=Sof(F17)=Sof(F69)=Sof(F35)=
 Sof(F71)=Sof(C13)=Sof(C105)=Sof(C53)=FVAR(6)
 Sof(C88A)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C90A)=Sof(H90D)=
 Sof(H90E)=Sof(H90F)=Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=1-FVAR(7)
 Sof(C88)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(7)
 Sof(C11)=Sof(C89)=Sof(C45)=Sof(F76)=Sof(F78)=Sof(F77)=1-FVAR(8)
 Sof(F20)=Sof(F26)=Sof(F32)=Sof(C85)=Sof(C43)=Sof(C87)=FVAR(8)
 Sof(F45A)=Sof(F23A)=Sof(F47A)=Sof(F3A)=Sof(F49A)=Sof(F25A)=Sof(F51A)=
 Sof(F13A)=Sof(F53A)=Sof(O2A)=Sof(C95A)=Sof(C3A)=Sof(C97A)=Sof(C49A)=1-FVAR(9)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=
 Sof(F53)=Sof(O2)=Sof(C95)=Sof(C3)=Sof(C97)=Sof(C49)=FVAR(9)
 Sof(F9A)=Sof(F37A)=Sof(F19A)=Sof(F39A)=Sof(F5A)=Sof(F41A)=Sof(F21A)=Sof(F43A)=
 Sof(F11A)=Sof(O7A)=Sof(C91A)=Sof(C23A)=Sof(C93A)=Sof(C47A)=1-FVAR(10)
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(O7)=Sof(C91)=Sof(C23)=Sof(C93)=Sof(C47)=FVAR(10)
6.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C44(H44), C48(H48), C82(H82), C86(H86), C57(H57), C59(H59)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C76(H76A,H76B,H76C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C),
 C94(H94A,H94B,H94C), C98(H98A,H98B,H98C), C100(H10A,H10B,H10C), C102(H10D,H10E,
 H10F), C106(H10G,H10H,H10I), C107(H10J,H10K,H10L), C27(H27A,H27B,H27C),
 C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C35(H35A,
 H35B,H35C), C71(H71A,H71B,H71C), C63A(H63D,H63E,H63F), C61A(H61D,H61E,H61F),
 C31A(H31D,H31E,H31F), C92A(H92D,H92E,H92F), C90A(H90D,H90E,H90F), C94A(H94D,
 H94E,H94F)
6.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70885(3) 0.58988(2) 0.22758(2) 0.04251(11) Uani 1 1 d . . . . .
Co4 Co 0.64182(3) 0.60223(2) 0.13683(2) 0.04356(11) Uani 1 1 d . . . . .
O1 O 0.50442(12) 0.65300(9) 0.24880(8) 0.0437(4) Uani 1 1 d . . . . .
C1 C 0.7446(2) 0.55872(15) 0.15799(14) 0.0521(7) Uani 1 1 d . . . . .
C4 C 0.8243(2) 0.52380(18) 0.12743(16) 0.0627(8) Uani 1 1 d . . . . .
H4A H 0.872631 0.524346 0.148404 0.094 Uiso 1 1 calc R U . . .
H4B H 0.836093 0.546380 0.084765 0.094 Uiso 1 1 calc R U . . .
H4C H 0.815775 0.478024 0.129321 0.094 Uiso 1 1 calc R U . . .
C6 C 0.69230(19) 0.56930(14) 0.32724(13) 0.0454(6) Uani 1 1 d . . . . .
C8 C 0.76228(19) 0.52212(15) 0.30262(13) 0.0473(6) Uani 1 1 d . . . . .
C10 C 0.82447(19) 0.56207(16) 0.26320(14) 0.0507(7) Uani 1 1 d . . . . .
H10 H 0.875582 0.544773 0.241250 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7986(2) 0.63122(16) 0.26172(14) 0.0527(7) Uani 1 1 d . . . . .
C14 C 0.71695(19) 0.63499(15) 0.30059(13) 0.0464(6) Uani 1 1 d . . . . .
H14 H 0.683918 0.674909 0.307730 0.056 Uiso 1 1 calc R U . . .
C16 C 0.61290(19) 0.55823(15) 0.37739(13) 0.0483(6) Uani 1 1 d . . . . .
C18 C 0.5435(2) 0.52339(16) 0.35985(15) 0.0537(7) Uani 1 1 d . . . . .
H18A H 0.516464 0.553062 0.326704 0.081 Uiso 1 1 calc R U . . .
H18B H 0.500135 0.512554 0.395356 0.081 Uiso 1 1 calc R U . . .
H18C H 0.570502 0.482802 0.346538 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5674(2) 0.62664(17) 0.39074(15) 0.0571(8) Uani 1 1 d . . . . .
H20A H 0.608074 0.649454 0.403476 0.086 Uiso 1 1 calc R U . . .
H20B H 0.519087 0.619403 0.423285 0.086 Uiso 1 1 calc R U . . .
H20C H 0.546810 0.653673 0.353783 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6433(2) 0.51895(18) 0.43856(15) 0.0612(8) Uani 1 1 d . . . . .
H22A H 0.665373 0.473569 0.434714 0.092 Uiso 1 1 calc R U . . .
H22B H 0.595029 0.518434 0.471527 0.092 Uiso 1 1 calc R U . . .
H22C H 0.688414 0.540219 0.447789 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7851(2) 0.44492(16) 0.31944(15) 0.0552(7) Uani 1 1 d . . . . .
C26 C 0.7084(2) 0.40376(16) 0.33766(17) 0.0607(8) Uani 1 1 d . . . . .
H26A H 0.675031 0.413218 0.375675 0.091 Uiso 1 1 calc R U . . .
H26B H 0.729665 0.356661 0.343455 0.091 Uiso 1 1 calc R U . . .
H26C H 0.672169 0.415464 0.305323 0.091 Uiso 1 1 calc R U . . .
C28 C 0.8396(2) 0.43208(18) 0.37347(18) 0.0675(9) Uani 1 1 d . . . . .
H28A H 0.890406 0.455218 0.360056 0.101 Uiso 1 1 calc R U . . .
H28B H 0.857088 0.384625 0.385691 0.101 Uiso 1 1 calc R U . . .
H28C H 0.805168 0.448431 0.408164 0.101 Uiso 1 1 calc R U . . .
C30 C 0.8421(3) 0.41754(18) 0.26572(19) 0.0767(11) Uani 1 1 d . . . . .
H30A H 0.809293 0.423647 0.231853 0.115 Uiso 1 1 calc R U . . .
H30B H 0.860425 0.370436 0.279353 0.115 Uiso 1 1 calc R U . . .
H30C H 0.892285 0.441330 0.252183 0.115 Uiso 1 1 calc R U . . .
C32 C 0.8519(2) 0.68790(18) 0.22862(16) 0.0612(8) Uani 1 1 d . . . . .
C34 C 0.9385(2) 0.6731(2) 0.25489(18) 0.0693(9) Uani 1 1 d . . . . .
H34A H 0.927273 0.668878 0.299204 0.104 Uiso 1 1 calc R U . . .
H34B H 0.972923 0.709355 0.236849 0.104 Uiso 1 1 calc R U . . .
H34C H 0.969505 0.631873 0.245089 0.104 Uiso 1 1 calc R U . . .
C36 C 0.8691(3) 0.6906(3) 0.15858(18) 0.0980(16) Uani 1 1 d . . . . .
H36A H 0.897130 0.647648 0.150868 0.147 Uiso 1 1 calc R U . . .
H36B H 0.906195 0.724682 0.138802 0.147 Uiso 1 1 calc R U . . .
H36C H 0.814891 0.701027 0.142091 0.147 Uiso 1 1 calc R U . . .
C38 C 0.8048(3) 0.75555(19) 0.2403(2) 0.0800(11) Uani 1 1 d . . . . .
H38A H 0.750208 0.764183 0.224358 0.120 Uiso 1 1 calc R U . . .
H38B H 0.840096 0.790600 0.219837 0.120 Uiso 1 1 calc R U . . .
H38C H 0.794343 0.754468 0.284228 0.120 Uiso 1 1 calc R U . . .
C40 C 0.5221(2) 0.60260(14) 0.10186(12) 0.0459(6) Uani 1 1 d . . . . .
C42 C 0.5866(2) 0.54611(15) 0.08915(13) 0.0503(7) Uani 1 1 d . . . . .
C44 C 0.6607(2) 0.57510(16) 0.05218(13) 0.0526(7) Uani 1 1 d . . . . .
H44 H 0.711147 0.550496 0.036497 0.063 Uiso 1 1 calc R U . . .
C46 C 0.6469(2) 0.64630(15) 0.04271(13) 0.0486(7) Uani 1 1 d . . . . .
C48 C 0.56227(19) 0.66229(14) 0.07438(12) 0.0452(6) Uani 1 1 d . . . . .
H48 H 0.536525 0.705724 0.076889 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4242(2) 0.60697(16) 0.12603(14) 0.0527(7) Uani 1 1 d . . . . .
C52 C 0.3792(2) 0.59468(19) 0.07396(16) 0.0639(9) Uani 1 1 d . . . . .
H52A H 0.398297 0.623849 0.035431 0.096 Uiso 1 1 calc R U . . .
H52B H 0.317173 0.603945 0.084257 0.096 Uiso 1 1 calc R U . . .
H52C H 0.394022 0.548603 0.069816 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3984(3) 0.55896(19) 0.18750(15) 0.0650(9) Uani 1 1 d . . . . .
H54A H 0.416827 0.513301 0.182959 0.097 Uiso 1 1 calc R U . . .
H54B H 0.336228 0.565193 0.198666 0.097 Uiso 1 1 calc R U . . .
H54C H 0.425758 0.568236 0.219460 0.097 Uiso 1 1 calc R U . . .
C56 C 0.3876(2) 0.67890(17) 0.13383(15) 0.0564(8) Uani 1 1 d . . . . .
H56A H 0.417318 0.691688 0.162799 0.085 Uiso 1 1 calc R U . . .
H56B H 0.326489 0.680522 0.149206 0.085 Uiso 1 1 calc R U . . .
H56C H 0.396183 0.709425 0.094372 0.085 Uiso 1 1 calc R U . . .
C58 C 0.5868(3) 0.46920(16) 0.10862(15) 0.0616(8) Uani 1 1 d . . . . .
C60 C 0.5086(3) 0.44497(17) 0.09087(17) 0.0690(9) Uani 1 1 d . . . . .
H60A H 0.456222 0.459682 0.115945 0.103 Uiso 1 1 calc R U . . .
H60B H 0.516408 0.396672 0.097768 0.103 Uiso 1 1 calc R U . . .
H60C H 0.504252 0.463394 0.047780 0.103 Uiso 1 1 calc R U . . .
C62 C 0.6689(3) 0.43428(18) 0.07524(19) 0.0741(10) Uani 1 1 d . . . . .
H62A H 0.668896 0.447256 0.031110 0.111 Uiso 1 1 calc R U . . .
H62B H 0.669587 0.386320 0.087988 0.111 Uiso 1 1 calc R U . . .
H62C H 0.719694 0.447421 0.085751 0.111 Uiso 1 1 calc R U . . .
C64 C 0.5889(3) 0.44472(18) 0.17911(17) 0.0775(11) Uani 1 1 d . . . . .
H64A H 0.642996 0.452781 0.189078 0.116 Uiso 1 1 calc R U . . .
H64B H 0.583800 0.397367 0.190562 0.116 Uiso 1 1 calc R U . . .
H64C H 0.541340 0.468783 0.201536 0.116 Uiso 1 1 calc R U . . .
C66 C 0.7061(2) 0.69584(17) 0.00197(15) 0.0590(8) Uani 1 1 d . . . . .
C68 C 0.6831(3) 0.7066(2) -0.06410(17) 0.0773(11) Uani 1 1 d . . . . .
H68A H 0.688372 0.663809 -0.075917 0.116 Uiso 1 1 calc R U . . .
H68B H 0.722233 0.734573 -0.092607 0.116 Uiso 1 1 calc R U . . .
H68C H 0.624358 0.728032 -0.065057 0.116 Uiso 1 1 calc R U . . .
C70 C 0.8015(2) 0.6675(2) 0.0007(2) 0.0772(11) Uani 1 1 d . . . . .
H70A H 0.817639 0.661829 0.041367 0.116 Uiso 1 1 calc R U . . .
H70B H 0.836617 0.698047 -0.028536 0.116 Uiso 1 1 calc R U . . .
H70C H 0.810525 0.624703 -0.011430 0.116 Uiso 1 1 calc R U . . .
C72 C 0.6897(3) 0.7622(2) 0.0238(2) 0.0874(13) Uani 1 1 d . . . . .
H72A H 0.632302 0.783661 0.017143 0.131 Uiso 1 1 calc R U . . .
H72B H 0.732014 0.791032 0.000676 0.131 Uiso 1 1 calc R U . . .
H72C H 0.694545 0.753928 0.067236 0.131 Uiso 1 1 calc R U . . .
Co2 Co 0.33625(3) 0.86730(2) 0.34347(2) 0.03854(10) Uani 1 1 d . . . . .
Co3 Co 0.28760(3) 0.88693(2) 0.24489(2) 0.03870(10) Uani 1 1 d . . . . .
P1 P 0.39803(4) 0.81404(3) 0.27045(3) 0.03786(14) Uani 1 1 d . . . . .
O4 O 0.48923(12) 0.81716(9) 0.23839(8) 0.0420(4) Uani 1 1 d . . . . .
O6 O 0.37641(12) 0.73945(9) 0.28571(9) 0.0428(4) Uani 1 1 d . . . . .
H6 H 0.418577 0.715124 0.272439 0.064 Uiso 1 1 calc R U . . .
C74 C 0.23850(18) 0.91247(14) 0.31585(13) 0.0460(6) Uani 1 1 d . . . . .
C76 C 0.1536(2) 0.94509(17) 0.34094(16) 0.0578(8) Uani 1 1 d . . . . .
H76A H 0.143986 0.930562 0.385345 0.087 Uiso 1 1 calc R U . . .
H76B H 0.108089 0.932820 0.323423 0.087 Uiso 1 1 calc R U . . .
H76C H 0.153357 0.993109 0.330395 0.087 Uiso 1 1 calc R U . . .
C78 C 0.36856(19) 0.91424(15) 0.41044(12) 0.0447(6) Uani 1 1 d D . . . .
C80 C 0.44488(17) 0.86991(14) 0.38886(12) 0.0410(6) Uani 1 1 d . . . . .
C82 C 0.41799(18) 0.80414(14) 0.40234(12) 0.0420(6) Uani 1 1 d . . . . .
H82 H 0.453520 0.765953 0.393226 0.050 Uiso 1 1 calc R U . . .
C84 C 0.32978(19) 0.80452(15) 0.43155(12) 0.0463(6) Uani 1 1 d . . . . .
C86 C 0.30042(19) 0.87245(16) 0.43523(12) 0.0484(7) Uani 1 1 d . . . . .
H86 H 0.244315 0.887908 0.451596 0.058 Uiso 1 1 calc R U . . .
C88 C 0.3559(3) 0.9859(2) 0.4224(2) 0.0584(10) Uani 0.895(6) 1 d D U P A 1
C90 C 0.4058(3) 1.03643(19) 0.3749(2) 0.0666(11) Uani 0.895(6) 1 d D U P A 1
H90A H 0.467069 1.024678 0.376717 0.100 Uiso 0.895(6) 1 calc R U P A 1
H90B H 0.387928 1.080560 0.383780 0.100 Uiso 0.895(6) 1 calc R U P A 1
H90C H 0.394122 1.036190 0.334127 0.100 Uiso 0.895(6) 1 calc R U P A 1
C92 C 0.3824(3) 0.9774(2) 0.48789(19) 0.0712(12) Uani 0.895(6) 1 d D U P A 1
H92A H 0.343964 0.950338 0.518087 0.107 Uiso 0.895(6) 1 calc R U P A 1
H92B H 0.378590 1.020848 0.498067 0.107 Uiso 0.895(6) 1 calc R U P A 1
H92C H 0.441190 0.955705 0.488014 0.107 Uiso 0.895(6) 1 calc R U P A 1
C94 C 0.2592(3) 1.0154(3) 0.4265(3) 0.0759(16) Uani 0.895(6) 1 d D U P A 1
H94A H 0.239592 1.019371 0.387256 0.114 Uiso 0.895(6) 1 calc R U P A 1
H94B H 0.252509 1.059077 0.436723 0.114 Uiso 0.895(6) 1 calc R U P A 1
H94C H 0.225260 0.986142 0.458205 0.114 Uiso 0.895(6) 1 calc R U P A 1
C96 C 0.53936(18) 0.88224(14) 0.36274(13) 0.0455(6) Uani 1 1 d . . . . .
C98 C 0.5791(2) 0.90616(19) 0.41091(16) 0.0623(8) Uani 1 1 d . . . . .
H98A H 0.551234 0.950191 0.415325 0.093 Uiso 1 1 calc R U . . .
H98B H 0.640349 0.907971 0.397367 0.093 Uiso 1 1 calc R U . . .
H98C H 0.570775 0.875311 0.450193 0.093 Uiso 1 1 calc R U . . .
C100 C 0.5481(2) 0.93212(16) 0.29997(15) 0.0567(8) Uani 1 1 d . . . . .
H10A H 0.530792 0.913085 0.269020 0.085 Uiso 1 1 calc R U . . .
H10B H 0.607517 0.941080 0.287968 0.085 Uiso 1 1 calc R U . . .
H10C H 0.511276 0.973383 0.303672 0.085 Uiso 1 1 calc R U . . .
C102 C 0.59463(18) 0.81605(15) 0.35312(14) 0.0494(7) Uani 1 1 d . . . . .
H10D H 0.592065 0.783997 0.391891 0.074 Uiso 1 1 calc R U . . .
H10E H 0.653966 0.824140 0.338237 0.074 Uiso 1 1 calc R U . . .
H10F H 0.572500 0.798564 0.323198 0.074 Uiso 1 1 calc R U . . .
C104 C 0.2774(2) 0.74545(17) 0.45787(14) 0.0559(8) Uani 1 1 d . . . . .
C106 C 0.3318(2) 0.67920(17) 0.44981(17) 0.0633(8) Uani 1 1 d . . . . .
H10G H 0.298059 0.642654 0.468255 0.095 Uiso 1 1 calc R U . . .
H10H H 0.382797 0.673533 0.469771 0.095 Uiso 1 1 calc R U . . .
H10I H 0.349040 0.679560 0.406316 0.095 Uiso 1 1 calc R U . . .
C107 C 0.1964(2) 0.7538(2) 0.4258(2) 0.0785(11) Uani 1 1 d . . . . .
H10J H 0.213794 0.756188 0.382054 0.118 Uiso 1 1 calc R U . . .
H10K H 0.160172 0.794481 0.432405 0.118 Uiso 1 1 calc R U . . .
H10L H 0.164376 0.715982 0.442961 0.118 Uiso 1 1 calc R U . . .
C27 C 0.2506(3) 0.7447(2) 0.52774(17) 0.0759(10) Uani 1 1 d . . . . .
H27A H 0.219807 0.706542 0.546774 0.114 Uiso 1 1 calc R U . . .
H27B H 0.213441 0.785349 0.533048 0.114 Uiso 1 1 calc R U . . .
H27C H 0.301676 0.741594 0.546944 0.114 Uiso 1 1 calc R U . . .
C55 C 0.26091(19) 0.96527(14) 0.16888(13) 0.0453(6) Uani 1 1 d D . . . .
C7 C 0.32691(18) 0.91391(14) 0.14632(12) 0.0420(6) Uani 1 1 d . . . . .
C57 C 0.28938(18) 0.85231(14) 0.16387(12) 0.0412(6) Uani 1 1 d . . . . .
H57 H 0.317880 0.811039 0.156556 0.049 Uiso 1 1 calc R U . . .
C29 C 0.20214(17) 0.86251(14) 0.19418(13) 0.0419(6) Uani 1 1 d . . . . .
C59 C 0.18602(18) 0.93149(14) 0.19646(13) 0.0448(6) Uani 1 1 d . . . . .
H59 H 0.133564 0.952346 0.213643 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2638(4) 1.0403(2) 0.1672(3) 0.0513(13) Uani 0.819(6) 1 d D U P B 1
C61 C 0.2951(3) 1.0803(2) 0.1020(2) 0.0685(13) Uani 0.819(6) 1 d D . P B 1
H61A H 0.355526 1.065739 0.090150 0.103 Uiso 0.819(6) 1 calc R U P B 1
H61B H 0.287607 1.127455 0.102553 0.103 Uiso 0.819(6) 1 calc R U P B 1
H61C H 0.261530 1.072584 0.072643 0.103 Uiso 0.819(6) 1 calc R U P B 1
C31 C 0.3219(3) 1.0500(2) 0.2128(2) 0.0579(11) Uani 0.819(6) 1 d D . P B 1
H31A H 0.295708 1.034000 0.254736 0.087 Uiso 0.819(6) 1 calc R U P B 1
H31B H 0.327871 1.096959 0.206882 0.087 Uiso 0.819(6) 1 calc R U P B 1
H31C H 0.378321 1.025093 0.205293 0.087 Uiso 0.819(6) 1 calc R U P B 1
C63 C 0.1717(5) 1.0724(4) 0.1869(4) 0.070(2) Uani 0.819(6) 1 d D . P B 1
H63A H 0.133449 1.066501 0.159768 0.105 Uiso 0.819(6) 1 calc R U P B 1
H63B H 0.172239 1.119675 0.184448 0.105 Uiso 0.819(6) 1 calc R U P B 1
H63C H 0.151414 1.051362 0.228870 0.105 Uiso 0.819(6) 1 calc R U P B 1
C2 C 0.41346(19) 0.91932(15) 0.10248(13) 0.0473(6) Uani 1 1 d . . . . .
C65 C 0.3923(2) 0.9545(2) 0.03701(15) 0.0665(9) Uani 1 1 d . . . . .
H65A H 0.349247 0.932489 0.026110 0.100 Uiso 1 1 calc R U . . .
H65B H 0.444320 0.952050 0.007393 0.100 Uiso 1 1 calc R U . . .
H65C H 0.370337 1.000849 0.036788 0.100 Uiso 1 1 calc R U . . .
C33 C 0.4587(2) 0.84904(16) 0.09444(14) 0.0529(7) Uani 1 1 d . . . . .
H33A H 0.465885 0.821222 0.134508 0.079 Uiso 1 1 calc R U . . .
H33B H 0.514739 0.853290 0.069672 0.079 Uiso 1 1 calc R U . . .
H33C H 0.423634 0.828814 0.074133 0.079 Uiso 1 1 calc R U . . .
C67 C 0.4800(2) 0.95375(16) 0.12329(15) 0.0528(7) Uani 1 1 d . . . . .
H67A H 0.456573 0.999435 0.125058 0.079 Uiso 1 1 calc R U . . .
H67B H 0.532681 0.953411 0.094148 0.079 Uiso 1 1 calc R U . . .
H67C H 0.492480 0.929960 0.163714 0.079 Uiso 1 1 calc R U . . .
C17 C 0.13691(18) 0.81164(15) 0.21202(14) 0.0471(6) Uani 1 1 d . . . . .
C69 C 0.0574(2) 0.83538(17) 0.25532(16) 0.0587(8) Uani 1 1 d . . . . .
H69A H 0.075240 0.839132 0.293355 0.088 Uiso 1 1 calc R U . . .
H69B H 0.015997 0.803408 0.264243 0.088 Uiso 1 1 calc R U . . .
H69C H 0.031133 0.878503 0.235546 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1108(2) 0.80560(18) 0.15060(16) 0.0594(8) Uani 1 1 d . . . . .
H35A H 0.086906 0.849041 0.129704 0.089 Uiso 1 1 calc R U . . .
H35B H 0.067894 0.774853 0.158864 0.089 Uiso 1 1 calc R U . . .
H35C H 0.161165 0.789127 0.124722 0.089 Uiso 1 1 calc R U . . .
C71 C 0.1774(2) 0.74309(16) 0.24479(17) 0.0578(8) Uani 1 1 d . . . . .
H71A H 0.228008 0.727600 0.218499 0.087 Uiso 1 1 calc R U . . .
H71B H 0.135754 0.711342 0.253347 0.087 Uiso 1 1 calc R U . . .
H71C H 0.193967 0.747268 0.283112 0.087 Uiso 1 1 calc R U . . .
Al1 Al 0.21978(5) 1.33830(4) 0.39198(4) 0.04463(18) Uani 1 1 d . . . . .
F1 F -0.0057(4) 1.3285(3) 0.5113(3) 0.0956(18) Uani 0.639(6) 1 d D U P C 1
F4 F 0.0208(4) 1.2212(4) 0.5266(4) 0.107(2) Uani 0.639(6) 1 d D U P C 1
F6 F 0.0187(3) 1.2700(4) 0.6007(2) 0.1002(17) Uani 0.639(6) 1 d D U P C 1
F8 F 0.1824(7) 1.1686(5) 0.5034(4) 0.113(3) Uani 0.639(6) 1 d D U P C 1
F10 F 0.1656(4) 1.1798(3) 0.5987(2) 0.1109(18) Uani 0.639(6) 1 d D U P C 1
F12 F 0.2753(3) 1.2146(3) 0.5386(2) 0.0989(15) Uani 0.639(6) 1 d D U P C 1
F14 F 0.1119(4) 1.3845(3) 0.5498(3) 0.1139(18) Uani 0.639(6) 1 d D U P C 1
F16 F 0.1795(9) 1.2989(7) 0.6103(4) 0.142(5) Uani 0.639(6) 1 d D U P C 1
F18 F 0.2444(5) 1.3493(6) 0.5231(4) 0.100(3) Uani 0.639(6) 1 d D U P C 1
F20 F 0.1617(11) 1.2529(7) 0.2005(5) 0.092(3) Uani 0.551(10) 1 d . . P D 1
F22 F 0.2839(2) 1.22726(18) 0.24766(19) 0.1336(12) Uani 1 1 d . U . . .
F24 F 0.2267(2) 1.33582(15) 0.20718(11) 0.1009(8) Uani 1 1 d . . . . .
F26 F 0.1338(7) 1.1627(4) 0.3072(5) 0.110(3) Uani 0.551(10) 1 d . . P D 1
F28 F 0.2358(2) 1.18599(15) 0.36308(15) 0.1152(9) Uani 1 1 d . . . . .
F30 F 0.0851(2) 1.20736(17) 0.38952(13) 0.1139(10) Uani 1 1 d . . . . .
F32 F 0.0108(6) 1.2755(5) 0.2848(5) 0.103(3) Uani 0.551(10) 1 d . . P D 1
F34 F 0.0691(2) 1.36231(17) 0.24297(18) 0.1232(10) Uani 1 1 d . . . . .
F36 F 0.02445(17) 1.32464(19) 0.35005(14) 0.1167(10) Uani 1 1 d . . . . .
F38 F 0.16568(19) 1.56432(12) 0.26820(13) 0.0977(7) Uani 1 1 d . . . . .
F40 F 0.2288(2) 1.46649(12) 0.26512(11) 0.0985(8) Uani 1 1 d . . . . .
F42 F 0.0889(2) 1.4822(2) 0.28868(16) 0.1414(13) Uani 1 1 d . . . . .
F44 F 0.1898(6) 1.5973(3) 0.3736(4) 0.102(2) Uani 0.541(8) 1 d . . P E 1
F46 F 0.3059(3) 1.5381(3) 0.3317(2) 0.0760(15) Uani 0.541(8) 1 d . . P E 1
F48 F 0.2639(8) 1.5169(4) 0.4307(5) 0.082(2) Uani 0.541(8) 1 d . . P E 1
F56 F 0.4159(2) 1.38368(12) 0.44732(11) 0.0991(8) Uani 1 1 d . . . . .
F58 F 0.53707(15) 1.3299(2) 0.41921(12) 0.1176(11) Uani 1 1 d . . . . .
F60 F 0.44373(14) 1.28145(12) 0.48936(9) 0.0773(6) Uani 1 1 d . . . . .
F62 F 0.39814(15) 1.34359(14) 0.27888(10) 0.0866(7) Uani 1 1 d . . . . .
F64 F 0.4471(3) 1.40787(12) 0.32272(12) 0.1280(12) Uani 1 1 d . . . . .
F66 F 0.52687(14) 1.32085(14) 0.30046(10) 0.0865(7) Uani 1 1 d . . . . .
O8 O 0.15960(14) 1.29521(12) 0.45648(10) 0.0573(5) Uani 1 1 d . . . . .
O10 O 0.19615(15) 1.31606(12) 0.32781(10) 0.0611(6) Uani 1 1 d . . . . .
O12 O 0.1681(5) 1.4230(3) 0.3872(3) 0.0542(15) Uani 0.459(8) 1 d . . P E 2
O3 O 0.3265(3) 1.3395(4) 0.3915(3) 0.0484(14) Uani 0.464(8) 1 d . . P E 2
C9 C 0.1390(2) 1.2808(2) 0.51814(16) 0.0653(9) Uani 1 1 d D U . . .
C73 C 0.0428(4) 1.2761(5) 0.5400(3) 0.0787(18) Uani 0.639(6) 1 d D U P C 1
C37 C 0.1916(7) 1.2102(5) 0.5402(4) 0.090(2) Uani 0.639(6) 1 d D U P C 1
C75 C 0.1712(6) 1.3317(5) 0.5507(4) 0.080(2) Uani 0.639(6) 1 d D U P C 1
C19 C 0.1576(2) 1.27698(17) 0.30249(16) 0.0562(8) Uani 1 1 d . . . . .
C77 C 0.1736(2) 1.48665(17) 0.36633(17) 0.0607(8) Uani 1 1 d D . . . .
C39 C 0.0865(7) 1.4932(6) 0.4070(6) 0.145(8) Uani 0.541(8) 1 d D . P E 1
C79 C 0.1640(3) 1.5013(2) 0.2946(2) 0.0774(11) Uani 1 1 d . . . . .
C5 C 0.243(3) 1.5369(9) 0.3723(16) 0.079(4) Uani 0.541(8) 1 d . U P E 1
C81 C 0.41265(18) 1.30481(16) 0.38583(14) 0.0503(7) Uani 1 1 d D . . . .
C83 C 0.4525(2) 1.32539(19) 0.43611(16) 0.0608(8) Uani 1 1 d . . . . .
C21 C 0.4471(2) 1.34473(18) 0.32093(16) 0.0612(8) Uani 1 1 d . . . . .
F68 F 0.0446(3) 1.4403(3) 0.4125(2) 0.0861(18) Uani 0.541(8) 1 d D . P E 1
F70 F 0.0950(7) 1.5126(7) 0.4621(4) 0.113(4) Uani 0.541(8) 1 d D . P E 1
F72 F 0.0368(4) 1.5474(4) 0.3744(3) 0.099(2) Uani 0.541(8) 1 d D . P E 1
C85 C 0.2102(5) 1.2716(4) 0.2365(4) 0.071(2) Uani 0.551(10) 1 d . U P D 1
C43 C 0.1555(5) 1.2035(3) 0.3404(3) 0.069(2) Uani 0.551(10) 1 d . . P D 1
C87 C 0.0653(5) 1.3112(5) 0.2952(4) 0.073(2) Uani 0.551(10) 1 d . . P D 1
C11 C 0.1490(10) 1.3138(9) 0.2333(5) 0.119(6) Uani 0.449(10) 1 d D . P D 2
C89 C 0.2203(8) 1.2112(7) 0.3056(7) 0.108(3) Uani 0.449(10) 1 d D U P D 2
C45 C 0.0640(6) 1.2634(7) 0.3377(6) 0.094(4) Uani 0.449(10) 1 d D . P D 2
Al2 Al -0.20695(5) 1.12756(4) 0.15436(4) 0.04710(19) Uani 1 1 d D . . . .
F9 F -0.01813(13) 0.97172(12) 0.11805(12) 0.0747(6) Uani 0.956(2) 1 d D U P F 1
F37 F -0.11192(17) 0.90927(12) 0.17464(13) 0.0765(7) Uani 0.956(2) 1 d D U P F
1
F19 F -0.07432(16) 0.90592(12) 0.07776(13) 0.0840(7) Uani 0.956(2) 1 d D U P F
1
F39 F -0.28049(16) 0.96290(14) 0.17976(10) 0.0729(7) Uani 0.956(2) 1 d D U P F
1
F5 F -0.24962(16) 0.91510(12) 0.10160(12) 0.0802(7) Uani 0.956(2) 1 d D U P F 1
F41 F -0.31737(12) 1.01496(11) 0.09211(9) 0.0644(5) Uani 0.956(2) 1 d D U P F 1
F21 F -0.07184(16) 1.04873(13) 0.01340(12) 0.0808(7) Uani 0.956(2) 1 d D U P F
1
F43 F -0.20390(16) 1.09354(12) 0.02025(11) 0.0697(6) Uani 0.956(2) 1 d D U P F
1
F11 F -0.1715(2) 0.99658(13) -0.00286(11) 0.0859(7) Uani 0.956(2) 1 d D U P F 1
F45 F -0.4341(2) 1.19069(14) 0.24235(11) 0.0965(9) Uani 0.9517(17) 1 d D U P F
1
F23 F -0.33400(17) 1.25088(13) 0.18981(12) 0.0851(7) Uani 0.9517(17) 1 d D U P
F 1
F47 F -0.46569(16) 1.27887(12) 0.17436(12) 0.0827(7) Uani 0.9517(17) 1 d D U P
F 1
F3 F -0.33124(13) 1.27441(10) 0.06619(10) 0.0667(5) Uani 0.9517(17) 1 d D U P F
1
F49 F -0.45754(14) 1.25693(12) 0.05555(12) 0.0755(6) Uani 0.9517(17) 1 d D U P
F 1
F25 F -0.34432(15) 1.19057(11) 0.02906(9) 0.0688(5) Uani 0.9517(17) 1 d D U P F
1
F51 F -0.54353(13) 1.17713(12) 0.15775(13) 0.0845(7) Uani 0.9517(17) 1 d D U P
F 1
F13 F -0.46743(16) 1.11640(12) 0.09484(13) 0.0810(7) Uani 0.9517(17) 1 d D U P
F 1
F53 F -0.46127(13) 1.08717(11) 0.19202(12) 0.0798(7) Uani 0.9517(17) 1 d D U P
F 1
F63 F -0.2023(4) 0.9827(3) 0.2839(3) 0.0847(16) Uani 0.655(8) 1 d D U P G 1
F2 F -0.2549(8) 1.0147(7) 0.3681(4) 0.096(2) Uani 0.655(8) 1 d D U P G 1
F65 F -0.3171(8) 1.0584(6) 0.2874(6) 0.107(3) Uani 0.655(8) 1 d D U P G 1
F33 F -0.0521(6) 1.0300(4) 0.2450(4) 0.096(3) Uani 0.655(8) 1 d D U P G 1
F67 F -0.0724(6) 1.0156(5) 0.3430(3) 0.112(2) Uani 0.655(8) 1 d D U P G 1
F17 F -0.0338(6) 1.1107(5) 0.2890(5) 0.107(2) Uani 0.655(8) 1 d D U P G 1
F69 F -0.1700(5) 1.2015(4) 0.3034(4) 0.096(2) Uani 0.655(8) 1 d D U P G 1
F35 F -0.1892(11) 1.1215(6) 0.3866(3) 0.126(4) Uani 0.655(8) 1 d D U P G 1
F71 F -0.2950(4) 1.1591(4) 0.3368(3) 0.115(2) Uani 0.655(8) 1 d D U P G 1
O7 O -0.16478(15) 1.04979(11) 0.13727(11) 0.0535(5) Uani 0.956(2) 1 d D U P F 1
O2 O -0.31600(13) 1.13782(12) 0.14558(11) 0.0492(5) Uani 0.9517(17) 1 d D U P F
1
O9 O -0.15950(14) 1.19335(12) 0.10424(11) 0.0611(6) Uani 1 1 d . . . . .
O5 O -0.18769(15) 1.12638(12) 0.22828(11) 0.0627(6) Uani 1 1 d . . . . .
C91 C -0.1668(2) 1.00378(17) 0.10300(16) 0.0534(7) Uani 0.956(2) 1 d D U P F 1
C23 C -0.0917(2) 0.94679(19) 0.11833(19) 0.0646(9) Uani 0.956(2) 1 d D U P F 1
C93 C -0.2550(2) 0.97358(19) 0.11967(17) 0.0585(8) Uani 0.956(2) 1 d D U P F 1
C47 C -0.1539(2) 1.03547(19) 0.03194(17) 0.0619(9) Uani 0.956(2) 1 d D U P F 1
C95 C -0.3897(3) 1.18135(19) 0.13815(17) 0.0512(7) Uani 0.9517(17) 1 d D U P F
1
C3 C -0.4053(3) 1.2276(2) 0.18656(18) 0.0677(9) Uani 0.9517(17) 1 d D U P F 1
C97 C -0.3812(2) 1.22529(17) 0.07145(17) 0.0561(8) Uani 0.9517(17) 1 d D U P F
1
C49 C -0.4663(2) 1.1393(2) 0.1468(2) 0.0704(10) Uani 0.9517(17) 1 d D U P F 1
C103 C -0.1813(3) 1.0932(2) 0.28684(17) 0.0707(9) Uani 1 1 d D U . . .
C13 C -0.2382(6) 1.0353(5) 0.3078(3) 0.087(2) Uani 0.655(8) 1 d D U P G 1
C105 C -0.0829(5) 1.0630(4) 0.2916(3) 0.0820(19) Uani 0.655(8) 1 d D U P G 1
C53 C -0.2089(6) 1.1470(4) 0.3293(3) 0.087(2) Uani 0.655(8) 1 d D U P G 1
P2 P 0.59099(5) 0.65824(3) 0.20961(3) 0.04106(15) Uani 1 1 d . . . . .
O11 O 0.60935(12) 0.73361(9) 0.19015(9) 0.0456(4) Uani 1 1 d . . . . .
H11 H 0.569055 0.757326 0.206282 0.068 Uiso 1 1 calc R U . . .
F1A F 0.0575(8) 1.3898(5) 0.5208(6) 0.132(4) Uani 0.361(6) 1 d D U P C 2
F4A F 0.0026(7) 1.3249(9) 0.4843(5) 0.127(5) Uani 0.361(6) 1 d D U P C 2
F6A F 0.0018(5) 1.3105(6) 0.5806(4) 0.085(2) Uani 0.361(6) 1 d D U P C 2
F8A F 0.0550(12) 1.1922(7) 0.5248(7) 0.158(7) Uani 0.361(6) 1 d D U P C 2
F10A F 0.1138(8) 1.2003(7) 0.6061(4) 0.165(6) Uani 0.361(6) 1 d D U P C 2
F12A F 0.1975(15) 1.1706(10) 0.5254(9) 0.157(9) Uani 0.361(6) 1 d D U P C 2
F14A F 0.2284(13) 1.3660(10) 0.5152(9) 0.126(6) Uani 0.361(6) 1 d D U P C 2
F16A F 0.1681(11) 1.3224(11) 0.6059(5) 0.103(5) Uani 0.361(6) 1 d D U P C 2
F18A F 0.2686(6) 1.2671(8) 0.5545(4) 0.136(5) Uani 0.361(6) 1 d D U P C 2
C73A C 0.0493(8) 1.3251(8) 0.5279(5) 0.083(3) Uani 0.361(6) 1 d D U P C 2
C37A C 0.1274(12) 1.2074(7) 0.5426(6) 0.127(5) Uani 0.361(6) 1 d D U P C 2
C75A C 0.2023(10) 1.3077(10) 0.5498(7) 0.103(5) Uani 0.361(6) 1 d D U P C 2
F54 F 0.4448(5) 1.2072(3) 0.3389(2) 0.0738(16) Uani 0.536(8) 1 d D . P E 1
F52 F 0.5416(3) 1.2194(3) 0.3916(2) 0.0778(16) Uani 0.536(8) 1 d D . P E 1
F50 F 0.4207(3) 1.18530(18) 0.43773(18) 0.0657(15) Uani 0.536(8) 1 d D . P E 1
C41 C 0.4588(11) 1.2294(5) 0.3896(5) 0.079(5) Uani 0.536(8) 1 d D . P E 1
C41A C 0.4181(9) 1.2295(5) 0.3857(5) 0.066(3) Uani 0.464(8) 1 d D . P E 2
F50A F 0.3556(4) 1.2065(2) 0.4304(2) 0.0710(18) Uani 0.464(8) 1 d D . P E 2
F52A F 0.4912(7) 1.1994(4) 0.3939(5) 0.086(3) Uani 0.464(8) 1 d D . P E 2
F54A F 0.3970(5) 1.2235(3) 0.3311(3) 0.0676(16) Uani 0.464(8) 1 d D . P E 2
C39A C 0.0887(6) 1.5249(6) 0.3974(4) 0.076(4) Uani 0.459(8) 1 d D . P E 2
F68A F 0.0173(4) 1.4978(4) 0.4039(3) 0.093(2) Uani 0.459(8) 1 d D . P E 2
F72A F 0.0713(5) 1.5908(3) 0.3668(3) 0.093(2) Uani 0.459(8) 1 d D . P E 2
F70A F 0.1106(12) 1.5207(10) 0.4555(6) 0.164(8) Uani 0.459(8) 1 d D . P E 2
C63A C 0.173(2) 1.0655(14) 0.2120(12) 0.057(9) Uani 0.181(6) 1 d D . P B 2
H63D H 0.120625 1.044351 0.216837 0.086 Uiso 0.181(6) 1 calc R U P B 2
H63E H 0.158292 1.113563 0.201959 0.086 Uiso 0.181(6) 1 calc R U P B 2
H63F H 0.197232 1.052997 0.250056 0.086 Uiso 0.181(6) 1 calc R U P B 2
C15A C 0.2383(14) 1.0427(8) 0.1596(10) 0.047(5) Uani 0.181(6) 1 d D U P B 2
C61A C 0.1966(10) 1.0701(7) 0.0991(7) 0.046(4) Uani 0.181(6) 1 d D . P B 2
H61D H 0.240854 1.068976 0.063654 0.068 Uiso 0.181(6) 1 calc R U P B 2
H61E H 0.170315 1.115679 0.098372 0.068 Uiso 0.181(6) 1 calc R U P B 2
H61F H 0.152996 1.042644 0.097815 0.068 Uiso 0.181(6) 1 calc R U P B 2
C31A C 0.3202(9) 1.0768(8) 0.1545(8) 0.048(5) Uani 0.181(6) 1 d D . P B 2
H31D H 0.335655 1.072103 0.195241 0.073 Uiso 0.181(6) 1 calc R U P B 2
H31E H 0.308990 1.123732 0.136129 0.073 Uiso 0.181(6) 1 calc R U P B 2
H31F H 0.367284 1.055893 0.129031 0.073 Uiso 0.181(6) 1 calc R U P B 2
F27 F -0.0207(8) 1.2964(8) -0.0054(6) 0.093(3) Uani 0.577(7) 1 d D U P H 1
F7 F -0.1214(6) 1.2420(5) -0.0142(4) 0.102(3) Uani 0.577(7) 1 d D U P H 1
F59 F -0.0486(7) 1.3287(5) 0.1101(7) 0.115(3) Uani 0.577(7) 1 d D U P H 1
F29 F 0.0615(5) 1.2162(5) 0.0937(4) 0.112(3) Uani 0.577(7) 1 d D U P H 1
F15 F -0.1642(5) 1.3293(4) 0.0271(3) 0.0913(19) Uani 0.577(7) 1 d D U P H 1
F31 F -0.0127(3) 1.1356(3) 0.1402(4) 0.116(3) Uani 0.577(7) 1 d D U P H 1
F61 F -0.1806(4) 1.3074(3) 0.1489(3) 0.1001(18) Uani 0.577(7) 1 d D U P H 1
C25 C -0.0911(2) 1.22964(19) 0.08663(19) 0.0665(9) Uani 1 1 d D U . . .
F55 F 0.0095(5) 1.1603(4) 0.0373(5) 0.129(3) Uani 0.577(7) 1 d D U P H 1
C51 C -0.0931(8) 1.2677(6) 0.0200(4) 0.093(3) Uani 0.577(7) 1 d D U P H 1
F57 F -0.0717(6) 1.2454(4) 0.1880(3) 0.117(3) Uani 0.577(7) 1 d D U P H 1
C99 C -0.1017(7) 1.2832(5) 0.1287(5) 0.082(2) Uani 0.577(7) 1 d D U P H 1
C101 C -0.0051(5) 1.1853(4) 0.0982(5) 0.086(3) Uani 0.577(7) 1 d D U P H 1
F27A F -0.0331(11) 1.3091(11) 0.0015(10) 0.099(5) Uani 0.423(7) 1 d D U P H 2
F7A F -0.1472(9) 1.2693(7) -0.0076(6) 0.097(4) Uani 0.423(7) 1 d D U P H 2
F59A F -0.0182(9) 1.3063(7) 0.1159(7) 0.117(5) Uani 0.423(7) 1 d D U P H 2
F29A F 0.0669(6) 1.2053(6) 0.0599(7) 0.116(4) Uani 0.423(7) 1 d D U P H 2
F15A F -0.1577(7) 1.3344(5) 0.0657(8) 0.165(6) Uani 0.423(7) 1 d D U P H 2
F31A F 0.0005(4) 1.1207(3) 0.0967(5) 0.085(2) Uani 0.423(7) 1 d D U P H 2
F61A F -0.1338(6) 1.2763(5) 0.1691(5) 0.091(2) Uani 0.423(7) 1 d D U P H 2
F55A F -0.0216(7) 1.1802(6) -0.0024(4) 0.117(3) Uani 0.423(7) 1 d D U P H 2
C51A C -0.1070(9) 1.2846(7) 0.0298(6) 0.080(4) Uani 0.423(7) 1 d D U P H 2
F57A F -0.0121(5) 1.1931(5) 0.1723(4) 0.113(3) Uani 0.423(7) 1 d D U P H 2
C99A C -0.0625(11) 1.2549(8) 0.1370(6) 0.109(4) Uani 0.423(7) 1 d D U P H 2
C108 C -0.0067(8) 1.1808(6) 0.0608(7) 0.094(4) Uani 0.423(7) 1 d D U P H 2
F63A F -0.3050(14) 1.0444(12) 0.2813(10) 0.110(6) Uani 0.345(8) 1 d D U P G 2
F2A F -0.262(2) 1.0283(14) 0.3721(9) 0.133(9) Uani 0.345(8) 1 d D U P G 2
F65A F -0.3253(11) 1.1225(9) 0.3343(6) 0.159(6) Uani 0.345(8) 1 d D U P G 2
F33A F -0.1528(11) 0.9763(7) 0.2732(7) 0.130(5) Uani 0.345(8) 1 d D U P G 2
F67A F -0.0989(14) 1.0051(13) 0.3460(7) 0.159(8) Uani 0.345(8) 1 d D U P G 2
F17A F -0.0448(12) 1.0400(12) 0.2466(9) 0.135(8) Uani 0.345(8) 1 d D U P G 2
F69A F -0.0584(11) 1.1303(11) 0.3056(10) 0.135(6) Uani 0.345(8) 1 d D U P G 2
F35A F -0.159(2) 1.1131(16) 0.3833(7) 0.138(8) Uani 0.345(8) 1 d D U P G 2
F71A F -0.1920(16) 1.1965(10) 0.3176(10) 0.160(8) Uani 0.345(8) 1 d D U P G 2
C13A C -0.2694(9) 1.0700(9) 0.3194(7) 0.093(4) Uani 0.345(8) 1 d D U P G 2
C109 C -0.1165(9) 1.0232(7) 0.2873(6) 0.093(4) Uani 0.345(8) 1 d D U P G 2
C53A C -0.1420(13) 1.1363(8) 0.3209(7) 0.110(4) Uani 0.345(8) 1 d D U P G 2
O13 O 0.2175(4) 1.4212(2) 0.3869(2) 0.0472(12) Uani 0.541(8) 1 d . . P E 1
F75 F 0.3187(3) 1.4952(4) 0.3287(3) 0.0800(18) Uani 0.459(8) 1 d . . P E 2
F73 F 0.2462(7) 1.5830(5) 0.3608(4) 0.099(3) Uani 0.459(8) 1 d . . P E 2
C110 C 0.247(3) 1.5146(12) 0.373(2) 0.084(5) Uani 0.459(8) 1 d . U P E 2
F74 F 0.2739(11) 1.4895(6) 0.4275(7) 0.102(3) Uani 0.459(8) 1 d . . P E 2
O14 O 0.3270(3) 1.3002(3) 0.4026(2) 0.0456(12) Uani 0.536(8) 1 d . . P E 1
C88A C 0.3589(19) 0.9929(9) 0.4044(13) 0.061(4) Uani 0.105(6) 1 d D U P A 2
C92A C 0.4296(19) 1.0168(14) 0.4334(14) 0.062(5) Uani 0.105(6) 1 d D U P A 2
H92D H 0.482474 1.018957 0.404487 0.093 Uiso 0.105(6) 1 calc R U P A 2
H92E H 0.440426 0.985602 0.471147 0.093 Uiso 0.105(6) 1 calc R U P A 2
H92F H 0.409113 1.060679 0.442267 0.093 Uiso 0.105(6) 1 calc R U P A 2
C90A C 0.3592(19) 1.0401(10) 0.3398(11) 0.046(5) Uani 0.105(6) 1 d D U P A 2
H90D H 0.351555 1.086107 0.344436 0.069 Uiso 0.105(6) 1 calc R U P A 2
H90E H 0.312570 1.032532 0.320432 0.069 Uiso 0.105(6) 1 calc R U P A 2
H90F H 0.413818 1.031063 0.314373 0.069 Uiso 0.105(6) 1 calc R U P A 2
C94A C 0.273(2) 1.018(2) 0.443(2) 0.070(7) Uani 0.105(6) 1 d D U P A 2
H94D H 0.277257 1.004150 0.486436 0.105 Uiso 0.105(6) 1 calc R U P A 2
H94E H 0.225006 1.000217 0.433699 0.105 Uiso 0.105(6) 1 calc R U P A 2
H94F H 0.263366 1.066742 0.432334 0.105 Uiso 0.105(6) 1 calc R U P A 2
F76 F 0.1831(7) 1.1606(5) 0.2999(6) 0.108(3) Uani 0.449(10) 1 d D . P D 2
F78 F 0.0244(8) 1.2395(6) 0.2984(7) 0.106(3) Uani 0.449(10) 1 d D . P D 2
F77 F 0.1427(16) 1.2684(10) 0.2005(8) 0.131(7) Uani 0.449(10) 1 d D . P D 2
F45A F -0.463(3) 1.1345(17) 0.244(2) 0.083(7) Uani 0.0483(17) 1 d D U P F 2
F23A F -0.375(3) 1.212(2) 0.2429(18) 0.067(6) Uani 0.0483(17) 1 d D U P F 2
F47A F -0.459(3) 1.234(2) 0.1708(17) 0.065(3) Uani 0.0483(17) 1 d D U P F 2
F3A F -0.335(3) 1.281(2) 0.131(2) 0.084(7) Uani 0.0483(17) 1 d D U P F 2
F49A F -0.448(2) 1.269(2) 0.087(2) 0.065(7) Uani 0.0483(17) 1 d D U P F 2
F25A F -0.318(2) 1.2210(18) 0.0533(15) 0.056(5) Uani 0.0483(17) 1 d D U P F 2
F51A F -0.520(2) 1.144(2) 0.123(3) 0.083(6) Uani 0.0483(17) 1 d D U P F 2
F13A F -0.411(3) 1.1754(17) 0.0545(16) 0.069(6) Uani 0.0483(17) 1 d D U P F 2
F53A F -0.393(2) 1.0772(15) 0.101(2) 0.073(7) Uani 0.0483(17) 1 d D U P F 2
O2A O -0.3144(16) 1.163(2) 0.160(3) 0.053(4) Uani 0.0483(17) 1 d D U P F 2
C95A C -0.387(5) 1.179(3) 0.1425(18) 0.060(2) Uani 0.0483(17) 1 d D U P F 2
C3A C -0.419(3) 1.1846(19) 0.2100(15) 0.066(3) Uani 0.0483(17) 1 d D U P F 2
C97A C -0.369(2) 1.2457(18) 0.0991(16) 0.063(4) Uani 0.0483(17) 1 d D U P F 2
C49A C -0.433(2) 1.1376(16) 0.1114(17) 0.067(4) Uani 0.0483(17) 1 d D U P F 2
F9A F -0.045(3) 1.013(2) 0.154(2) 0.088(8) Uani 0.044(2) 1 d D U P F 2
F37A F -0.122(3) 0.928(2) 0.1959(18) 0.074(7) Uani 0.044(2) 1 d D U P F 2
F19A F -0.031(3) 0.928(2) 0.108(2) 0.078(6) Uani 0.044(2) 1 d D U P F 2
F39A F -0.273(3) 0.941(3) 0.1670(18) 0.071(7) Uani 0.044(2) 1 d D U P F 2
F5A F -0.185(3) 0.8887(16) 0.107(2) 0.083(8) Uani 0.044(2) 1 d D U P F 2
F41A F -0.283(2) 0.965(2) 0.0713(18) 0.068(6) Uani 0.044(2) 1 d D U P F 2
F21A F -0.041(2) 1.050(2) 0.041(2) 0.066(8) Uani 0.044(2) 1 d D U P F 2
F43A F -0.165(3) 1.0984(18) 0.024(2) 0.070(7) Uani 0.044(2) 1 d D U P F 2
F11A F -0.120(3) 0.997(2) 0.0035(17) 0.059(6) Uani 0.044(2) 1 d D U P F 2
O7A O -0.206(3) 1.0517(14) 0.136(2) 0.053(4) Uani 0.044(2) 1 d D U P F 2
C91A C -0.1637(17) 1.0027(12) 0.1073(13) 0.059(2) Uani 0.044(2) 1 d D U P F 2
C23A C -0.0867(19) 0.9656(16) 0.1435(15) 0.065(4) Uani 0.044(2) 1 d D U P F 2
C93A C -0.226(2) 0.9500(15) 0.1110(16) 0.063(3) Uani 0.044(2) 1 d D U P F 2
C47A C -0.123(2) 1.0378(16) 0.0413(14) 0.061(3) Uani 0.044(2) 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co4 2.3843(6) . ?
Co1 C1 1.781(3) . ?
Co1 C6 2.145(3) . ?
Co1 C8 2.123(3) . ?
Co1 C10 2.054(3) . ?
Co1 C12 2.078(3) . ?
Co1 C14 2.077(3) . ?
Co1 P2 2.1793(8) . ?
Co4 C1 1.803(3) . ?
Co4 C40 2.154(3) . ?
Co4 C42 2.095(3) . ?
Co4 C44 2.048(3) . ?
Co4 C46 2.083(3) . ?
Co4 C48 2.089(3) . ?
Co4 P2 2.1701(8) . ?
O1 P2 1.4888(19) . ?
C1 C4 1.481(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 C8 1.466(4) . ?
C6 C14 1.429(4) . ?
C6 C16 1.533(4) . ?
C8 C10 1.423(4) . ?
C8 C24 1.544(4) . ?
C10 H10 0.9300 . ?
C10 C12 1.409(5) . ?
C12 C14 1.421(4) . ?
C12 C32 1.516(4) . ?
C14 H14 0.9300 . ?
C16 C18 1.538(4) . ?
C16 C20 1.542(4) . ?
C16 C22 1.532(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C26 1.523(5) . ?
C24 C28 1.548(5) . ?
C24 C30 1.527(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C34 1.532(5) . ?
C32 C36 1.529(5) . ?
C32 C38 1.525(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C42 1.462(4) . ?
C40 C48 1.429(4) . ?
C40 C50 1.533(4) . ?
C42 C44 1.432(4) . ?
C42 C58 1.540(4) . ?
C44 H44 0.9300 . ?
C44 C46 1.417(4) . ?
C46 C48 1.420(4) . ?
C46 C66 1.519(4) . ?
C48 H48 0.9300 . ?
C50 C52 1.544(4) . ?
C50 C54 1.529(4) . ?
C50 C56 1.536(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 C60 1.535(5) . ?
C58 C62 1.535(5) . ?
C58 C64 1.543(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 C68 1.537(5) . ?
C66 C70 1.518(5) . ?
C66 C72 1.519(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
Co2 Co3 2.3793(6) . ?
Co2 P1 2.1734(8) . ?
Co2 C74 1.794(3) . ?
Co2 C78 2.116(3) . ?
Co2 C80 2.140(3) . ?
Co2 C82 2.085(3) . ?
Co2 C84 2.088(3) . ?
Co2 C86 2.050(3) . ?
Co3 P1 2.1724(8) . ?
Co3 C74 1.790(3) . ?
Co3 C55 2.107(3) . ?
Co3 C7 2.147(3) . ?
Co3 C57 2.081(3) . ?
Co3 C29 2.077(3) . ?
Co3 C59 2.059(3) . ?
P1 O4 1.4901(19) . ?
P1 O6 1.5687(19) . ?
O6 H6 0.8200 . ?
C74 C76 1.475(4) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 C80 1.469(4) . ?
C78 C86 1.432(4) . ?
C78 C88 1.530(5) . ?
C78 C88A 1.575(17) . ?
C80 C82 1.428(4) . ?
C80 C96 1.534(4) . ?
C82 H82 0.9300 . ?
C82 C84 1.425(4) . ?
C84 C86 1.416(4) . ?
C84 C104 1.520(4) . ?
C86 H86 0.9300 . ?
C88 C90 1.510(6) . ?
C88 C92 1.553(6) . ?
C88 C94 1.540(6) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 C98 1.533(4) . ?
C96 C100 1.535(4) . ?
C96 C102 1.532(4) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C104 C106 1.520(5) . ?
C104 C107 1.532(5) . ?
C104 C27 1.540(5) . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C107 H10J 0.9600 . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 C7 1.470(4) . ?
C55 C59 1.432(4) . ?
C55 C15 1.539(5) . ?
C55 C15A 1.549(16) . ?
C7 C57 1.424(4) . ?
C7 C2 1.535(4) . ?
C57 H57 0.9300 . ?
C57 C29 1.426(4) . ?
C29 C59 1.411(4) . ?
C29 C17 1.517(4) . ?
C59 H59 0.9300 . ?
C15 C61 1.540(7) . ?
C15 C31 1.541(7) . ?
C15 C63 1.529(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C2 C65 1.542(4) . ?
C2 C33 1.541(4) . ?
C2 C67 1.533(4) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C17 C69 1.529(4) . ?
C17 C35 1.532(4) . ?
C17 C71 1.529(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
Al1 O8 1.721(2) . ?
Al1 O10 1.710(2) . ?
Al1 O12 1.790(6) . ?
Al1 O3 1.677(5) . ?
Al1 O13 1.676(4) . ?
Al1 O14 1.774(5) . ?
F1 C73 1.322(11) . ?
F4 C73 1.338(10) . ?
F6 C73 1.322(8) . ?
F8 C37 1.350(15) . ?
F10 C37 1.335(10) . ?
F12 C37 1.325(12) . ?
F14 C75 1.314(11) . ?
F16 C75 1.367(12) . ?
F18 C75 1.271(11) . ?
F20 C85 1.346(14) . ?
F22 C85 1.378(9) . ?
F22 C89 1.496(16) . ?
F24 C85 1.374(8) . ?
F24 C11 1.356(12) . ?
F26 C43 1.348(10) . ?
F28 C43 1.404(9) . ?
F28 C89 1.320(15) . ?
F30 C43 1.423(8) . ?
F30 C45 1.477(16) . ?
F32 C87 1.290(11) . ?
F34 C87 1.380(10) . ?
F34 C11 1.493(19) . ?
F36 C87 1.347(8) . ?
F36 C45 1.377(13) . ?
F38 C79 1.297(5) . ?
F40 C79 1.317(5) . ?
F42 C79 1.333(5) . ?
F44 C5 1.39(3) . ?
F46 C5 1.22(4) . ?
F48 C5 1.35(3) . ?
F56 C83 1.303(4) . ?
F58 C83 1.327(4) . ?
F60 C83 1.320(4) . ?
F62 C21 1.317(4) . ?
F64 C21 1.306(4) . ?
F66 C21 1.315(4) . ?
O8 C9 1.333(4) . ?
O10 C19 1.342(4) . ?
O12 C77 1.294(7) . ?
O3 C81 1.427(6) . ?
C9 C73 1.516(7) . ?
C9 C37 1.572(10) . ?
C9 C75 1.584(8) . ?
C9 C73A 1.565(12) . ?
C9 C37A 1.509(15) . ?
C9 C75A 1.541(14) . ?
C19 C85 1.577(8) . ?
C19 C43 1.557(8) . ?
C19 C87 1.527(8) . ?
C19 C11 1.575(14) . ?
C19 C89 1.538(14) . ?
C19 C45 1.577(11) . ?
C77 C39 1.511(12) . ?
C77 C79 1.589(6) . ?
C77 C5 1.65(3) . ?
C77 C39A 1.575(10) . ?
C77 O13 1.425(6) . ?
C77 C110 1.41(4) . ?
C39 F68 1.326(11) . ?
C39 F70 1.407(12) . ?
C39 F72 1.392(11) . ?
C81 C83 1.538(5) . ?
C81 C21 1.547(5) . ?
C81 C41 1.595(12) . ?
C81 C41A 1.535(10) . ?
C81 O14 1.344(5) . ?
C11 F77 1.333(15) . ?
C89 F76 1.308(12) . ?
C45 F78 1.370(12) . ?
Al2 O7 1.730(2) . ?
Al2 O2 1.731(2) . ?
Al2 O9 1.724(2) . ?
Al2 O5 1.721(2) . ?
Al2 O2A 1.73(2) . ?
Al2 O7A 1.694(18) . ?
F9 C23 1.331(4) . ?
F37 C23 1.332(4) . ?
F19 C23 1.336(5) . ?
F39 C93 1.310(4) . ?
F5 C93 1.337(4) . ?
F41 C93 1.331(4) . ?
F21 C47 1.333(4) . ?
F43 C47 1.321(4) . ?
F11 C47 1.319(5) . ?
F45 C3 1.347(5) . ?
F23 C3 1.302(5) . ?
F47 C3 1.316(5) . ?
F3 C97 1.343(4) . ?
F49 C97 1.336(4) . ?
F25 C97 1.314(4) . ?
F51 C49 1.350(4) . ?
F13 C49 1.350(5) . ?
F53 C49 1.297(4) . ?
F63 C13 1.318(12) . ?
F2 C13 1.309(9) . ?
F65 C13 1.371(14) . ?
F33 C105 1.348(11) . ?
F67 C105 1.343(10) . ?
F17 C105 1.321(12) . ?
F69 C53 1.324(12) . ?
F35 C53 1.336(10) . ?
F71 C53 1.324(11) . ?
O7 C91 1.350(4) . ?
O2 C95 1.358(5) . ?
O9 C25 1.354(4) . ?
O5 C103 1.342(4) . ?
C91 C23 1.552(5) . ?
C91 C93 1.556(5) . ?
C91 C47 1.562(5) . ?
C95 C3 1.558(5) . ?
C95 C97 1.552(5) . ?
C95 C49 1.548(5) . ?
C103 C13 1.537(8) . ?
C103 C105 1.583(8) . ?
C103 C53 1.578(8) . ?
C103 C13A 1.539(13) . ?
C103 C109 1.627(14) . ?
C103 C53A 1.540(13) . ?
P2 O11 1.567(2) . ?
O11 H11 0.8200 . ?
F1A C73A 1.326(16) . ?
F4A C73A 1.317(16) . ?
F6A C73A 1.278(12) . ?
F8A C37A 1.366(19) . ?
F10A C37A 1.374(15) . ?
F12A C37A 1.287(19) . ?
F14A C75A 1.349(19) . ?
F16A C75A 1.356(15) . ?
F18A C75A 1.232(18) . ?
F54 C41 1.373(12) . ?
F52 C41 1.291(17) . ?
F50 C41 1.357(12) . ?
C41A F50A 1.332(11) . ?
C41A F52A 1.238(17) . ?
C41A F54A 1.353(12) . ?
C39A F68A 1.299(10) . ?
C39A F72A 1.378(12) . ?
C39A F70A 1.377(11) . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C63A C15A 1.528(18) . ?
C15A C61A 1.554(17) . ?
C15A C31A 1.531(18) . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
F27 C51 1.340(9) . ?
F7 C51 1.196(11) . ?
F59 C99 1.298(10) . ?
F29 C101 1.282(10) . ?
F15 C51 1.568(13) . ?
F31 C101 1.225(9) . ?
F61 C99 1.304(12) . ?
C25 C51 1.519(10) . ?
C25 C99 1.573(10) . ?
C25 C101 1.532(9) . ?
C25 C51A 1.522(13) . ?
C25 C99A 1.497(14) . ?
C25 C108 1.637(13) . ?
F55 C101 1.530(13) . ?
F57 C99 1.488(13) . ?
F27A C51A 1.336(11) . ?
F7A C51A 1.245(11) . ?
F59A C99A 1.306(12) . ?
F29A C108 1.325(11) . ?
F15A C51A 1.491(12) . ?
F31A C108 1.311(12) . ?
F61A C99A 1.294(17) . ?
F55A C108 1.472(14) . ?
F57A C99A 1.519(18) . ?
F63A C13A 1.329(19) . ?
F2A C13A 1.301(15) . ?
F65A C13A 1.35(2) . ?
F33A C109 1.310(17) . ?
F67A C109 1.342(15) . ?
F17A C109 1.355(18) . ?
F69A C53A 1.292(19) . ?
F35A C53A 1.359(16) . ?
F71A C53A 1.35(2) . ?
F75 C110 1.44(5) . ?
F73 C110 1.37(2) . ?
C110 F74 1.32(5) . ?
C88A C92A 1.57(2) . ?
C88A C90A 1.544(19) . ?
C88A C94A 1.556(19) . ?
C92A H92D 0.9600 . ?
C92A H92E 0.9600 . ?
C92A H92F 0.9600 . ?
C90A H90D 0.9600 . ?
C90A H90E 0.9600 . ?
C90A H90F 0.9600 . ?
C94A H94D 0.9600 . ?
C94A H94E 0.9600 . ?
C94A H94F 0.9600 . ?
F45A C3A 1.34(2) . ?
F23A C3A 1.35(2) . ?
F47A C95A 1.62(8) . ?
F47A C3A 1.33(2) . ?
F3A C97A 1.326(19) . ?
F49A C97A 1.32(2) . ?
F25A C97A 1.328(19) . ?
F51A C49A 1.35(2) . ?
F13A C49A 1.35(2) . ?
F53A C49A 1.35(2) . ?
O2A C95A 1.24(8) . ?
O2A C3A 1.87(6) . ?
C95A C3A 1.53(2) . ?
C95A C97A 1.53(2) . ?
C95A C49A 1.53(2) . ?
F9A C23A 1.332(14) . ?
F37A C23A 1.330(14) . ?
F19A C23A 1.337(14) . ?
F39A C93A 1.33(2) . ?
F5A C93A 1.34(2) . ?
F41A C93A 1.320(19) . ?
F21A C47A 1.35(2) . ?
F43A C47A 1.323(19) . ?
F11A C47A 1.31(2) . ?
O7A C91A 1.347(18) . ?
C91A C23A 1.570(18) . ?
C91A C93A 1.547(18) . ?
C91A C47A 1.563(18) . ?

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
C1 Co1 Co4 48.68(11) . . ?
C1 Co1 C6 147.65(13) . . ?
C1 Co1 C8 109.42(13) . . ?
C1 Co1 C10 96.27(14) . . ?
C1 Co1 C12 117.51(14) . . ?
C1 Co1 C14 157.50(13) . . ?
C1 Co1 P2 104.77(11) . . ?
C6 Co1 Co4 146.54(8) . . ?
C6 Co1 P2 100.90(8) . . ?
C8 Co1 Co4 146.58(8) . . ?
C8 Co1 C6 40.19(11) . . ?
C8 Co1 P2 139.65(8) . . ?
C10 Co1 Co4 144.06(9) . . ?
C10 Co1 C6 66.80(11) . . ?
C10 Co1 C8 39.79(11) . . ?
C10 Co1 C12 39.88(13) . . ?
C10 Co1 C14 66.15(12) . . ?
C10 Co1 P2 153.10(9) . . ?
C12 Co1 Co4 141.26(9) . . ?
C12 Co1 C6 67.57(11) . . ?
C12 Co1 C8 67.62(12) . . ?
C12 Co1 P2 113.87(10) . . ?
C14 Co1 Co4 144.05(9) . . ?
C14 Co1 C6 39.52(11) . . ?
C14 Co1 C8 66.67(11) . . ?
C14 Co1 C12 40.00(12) . . ?
C14 Co1 P2 88.97(9) . . ?
P2 Co1 Co4 56.57(2) . . ?
C1 Co4 Co1 47.91(10) . . ?
C1 Co4 C40 149.84(12) . . ?
C1 Co4 C42 110.33(13) . . ?
C1 Co4 C44 94.23(14) . . ?
C1 Co4 C46 113.73(13) . . ?
C1 Co4 C48 153.41(12) . . ?
C1 Co4 P2 104.37(10) . . ?
C40 Co4 Co1 145.45(8) . . ?
C40 Co4 P2 98.74(8) . . ?
C42 Co4 Co1 141.06(9) . . ?
C42 Co4 C40 40.23(12) . . ?
C42 Co4 P2 134.16(9) . . ?
C44 Co4 Co1 142.13(10) . . ?
C44 Co4 C40 66.80(12) . . ?
C44 Co4 C42 40.41(12) . . ?
C44 Co4 C46 40.09(12) . . ?
C44 Co4 C48 66.30(12) . . ?
C44 Co4 P2 159.92(10) . . ?
C46 Co4 Co1 145.02(9) . . ?
C46 Co4 C40 67.22(11) . . ?
C46 Co4 C42 68.29(11) . . ?
C46 Co4 C48 39.81(11) . . ?
C46 Co4 P2 122.56(9) . . ?
C48 Co4 Co1 148.30(8) . . ?
C48 Co4 C40 39.33(11) . . ?
C48 Co4 C42 67.11(11) . . ?
C48 Co4 P2 93.65(8) . . ?
P2 Co4 Co1 56.94(2) . . ?
Co1 C1 Co4 83.41(13) . . ?
C4 C1 Co1 138.8(3) . . ?
C4 C1 Co4 137.2(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C6 Co1 69.13(16) . . ?
C8 C6 C16 132.0(2) . . ?
C14 C6 Co1 67.70(16) . . ?
C14 C6 C8 105.8(2) . . ?
C14 C6 C16 121.8(3) . . ?
C16 C6 Co1 133.2(2) . . ?
C6 C8 Co1 70.68(16) . . ?
C6 C8 C24 133.2(3) . . ?
C10 C8 Co1 67.49(17) . . ?
C10 C8 C6 106.3(2) . . ?
C10 C8 C24 119.5(3) . . ?
C24 C8 Co1 134.3(2) . . ?
Co1 C10 H10 123.5 . . ?
C8 C10 Co1 72.72(17) . . ?
C8 C10 H10 124.4 . . ?
C12 C10 Co1 70.95(18) . . ?
C12 C10 C8 111.3(3) . . ?
C12 C10 H10 124.4 . . ?
C10 C12 Co1 69.17(17) . . ?
C10 C12 C14 105.6(3) . . ?
C10 C12 C32 125.8(3) . . ?
C14 C12 Co1 69.99(16) . . ?
C14 C12 C32 128.5(3) . . ?
C32 C12 Co1 128.4(2) . . ?
Co1 C14 H14 124.3 . . ?
C6 C14 Co1 72.77(16) . . ?
C6 C14 H14 124.5 . . ?
C12 C14 Co1 70.01(17) . . ?
C12 C14 C6 111.0(3) . . ?
C12 C14 H14 124.5 . . ?
C6 C16 C18 114.4(2) . . ?
C6 C16 C20 109.7(2) . . ?
C18 C16 C20 106.7(3) . . ?
C22 C16 C6 109.4(3) . . ?
C22 C16 C18 110.6(3) . . ?
C22 C16 C20 105.7(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C24 C28 105.2(3) . . ?
C26 C24 C8 116.2(3) . . ?
C26 C24 C28 110.5(3) . . ?
C26 C24 C30 105.3(3) . . ?
C30 C24 C8 111.8(3) . . ?
C30 C24 C28 107.6(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C32 C34 106.8(3) . . ?
C12 C32 C36 110.7(3) . . ?
C12 C32 C38 110.7(3) . . ?
C36 C32 C34 109.7(3) . . ?
C38 C32 C34 109.9(3) . . ?
C38 C32 C36 109.0(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C40 Co4 67.72(17) . . ?
C42 C40 C50 132.0(3) . . ?
C48 C40 Co4 67.90(16) . . ?
C48 C40 C42 106.2(2) . . ?
C48 C40 C50 120.6(3) . . ?
C50 C40 Co4 138.03(19) . . ?
C40 C42 Co4 72.04(16) . . ?
C40 C42 C58 132.7(3) . . ?
C44 C42 Co4 68.05(16) . . ?
C44 C42 C40 106.2(2) . . ?
C44 C42 C58 121.1(3) . . ?
C58 C42 Co4 123.2(2) . . ?
Co4 C44 H44 124.2 . . ?
C42 C44 Co4 71.54(15) . . ?
C42 C44 H44 124.6 . . ?
C46 C44 Co4 71.27(16) . . ?
C46 C44 C42 110.8(3) . . ?
C46 C44 H44 124.6 . . ?
C44 C46 Co4 68.64(16) . . ?
C44 C46 C48 105.8(3) . . ?
C44 C46 C66 127.3(3) . . ?
C48 C46 Co4 70.33(16) . . ?
C48 C46 C66 126.7(3) . . ?
C66 C46 Co4 129.9(2) . . ?
Co4 C48 H48 124.3 . . ?
C40 C48 Co4 72.77(17) . . ?
C40 C48 H48 124.6 . . ?
C46 C48 Co4 69.86(17) . . ?
C46 C48 C40 110.8(3) . . ?
C46 C48 H48 124.6 . . ?
C40 C50 C52 106.5(2) . . ?
C40 C50 C56 110.7(2) . . ?
C54 C50 C40 115.6(3) . . ?
C54 C50 C52 110.8(3) . . ?
C54 C50 C56 107.8(3) . . ?
C56 C50 C52 104.9(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C58 C64 111.2(2) . . ?
C60 C58 C42 112.6(3) . . ?
C60 C58 C62 106.7(3) . . ?
C60 C58 C64 109.4(3) . . ?
C62 C58 C42 109.5(3) . . ?
C62 C58 C64 107.1(3) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C46 C66 C68 105.9(3) . . ?
C70 C66 C46 111.7(3) . . ?
C70 C66 C68 108.2(3) . . ?
C70 C66 C72 110.3(3) . . ?
C72 C66 C46 110.6(3) . . ?
C72 C66 C68 110.1(3) . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P1 Co2 Co3 56.78(2) . . ?
C74 Co2 Co3 48.35(9) . . ?
C74 Co2 P1 104.29(9) . . ?
C74 Co2 C78 108.87(12) . . ?
C74 Co2 C80 146.44(12) . . ?
C74 Co2 C82 159.95(12) . . ?
C74 Co2 C84 120.01(12) . . ?
C74 Co2 C86 97.36(13) . . ?
C78 Co2 Co3 144.43(8) . . ?
C78 Co2 P1 140.59(8) . . ?
C78 Co2 C80 40.37(11) . . ?
C80 Co2 Co3 143.96(7) . . ?
C80 Co2 P1 101.33(8) . . ?
C82 Co2 Co3 144.72(8) . . ?
C82 Co2 P1 88.44(8) . . ?
C82 Co2 C78 66.71(11) . . ?
C82 Co2 C80 39.50(11) . . ?
C82 Co2 C84 39.94(11) . . ?
C84 Co2 Co3 143.94(8) . . ?
C84 Co2 P1 112.29(9) . . ?
C84 Co2 C78 67.89(11) . . ?
C84 Co2 C80 67.74(10) . . ?
C86 Co2 Co3 145.07(9) . . ?
C86 Co2 P1 151.93(10) . . ?
C86 Co2 C78 40.17(11) . . ?
C86 Co2 C80 67.30(11) . . ?
C86 Co2 C82 66.28(12) . . ?
C86 Co2 C84 40.00(12) . . ?
P1 Co3 Co2 56.82(2) . . ?
C74 Co3 Co2 48.48(9) . . ?
C74 Co3 P1 104.46(10) . . ?
C74 Co3 C55 109.48(12) . . ?
C74 Co3 C7 148.70(12) . . ?
C74 Co3 C57 155.49(12) . . ?
C74 Co3 C29 115.43(12) . . ?
C74 Co3 C59 95.15(12) . . ?
C55 Co3 Co2 141.19(8) . . ?
C55 Co3 P1 136.79(9) . . ?
C55 Co3 C7 40.42(11) . . ?
C7 Co3 Co2 144.12(7) . . ?
C7 Co3 P1 99.71(8) . . ?
C57 Co3 Co2 147.32(8) . . ?
C57 Co3 P1 91.66(8) . . ?
C57 Co3 C55 67.19(11) . . ?
C57 Co3 C7 39.31(10) . . ?
C29 Co3 Co2 145.76(8) . . ?
C29 Co3 P1 119.08(8) . . ?
C29 Co3 C55 68.20(11) . . ?
C29 Co3 C7 67.41(10) . . ?
C29 Co3 C57 40.11(11) . . ?
C59 Co3 Co2 143.63(8) . . ?
C59 Co3 P1 157.35(8) . . ?
C59 Co3 C55 40.20(11) . . ?
C59 Co3 C7 66.73(11) . . ?
C59 Co3 C57 66.23(11) . . ?
C59 Co3 C29 39.87(11) . . ?
Co3 P1 Co2 66.39(2) . . ?
O4 P1 Co2 125.56(8) . . ?
O4 P1 Co3 124.66(8) . . ?
O4 P1 O6 109.79(10) . . ?
O6 P1 Co2 111.50(7) . . ?
O6 P1 Co3 112.81(8) . . ?
P1 O6 H6 109.5 . . ?
Co3 C74 Co2 83.17(12) . . ?
C76 C74 Co2 138.7(2) . . ?
C76 C74 Co3 137.5(2) . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C78 Co2 70.69(14) . . ?
C80 C78 C88 133.5(3) . . ?
C80 C78 C88A 128.2(11) . . ?
C86 C78 Co2 67.41(15) . . ?
C86 C78 C80 106.4(2) . . ?
C86 C78 C88 118.7(3) . . ?
C86 C78 C88A 125.4(11) . . ?
C88 C78 Co2 135.9(2) . . ?
C88A C78 Co2 123.6(10) . . ?
C78 C80 Co2 68.94(15) . . ?
C78 C80 C96 132.2(2) . . ?
C82 C80 Co2 68.16(15) . . ?
C82 C80 C78 105.7(2) . . ?
C82 C80 C96 121.8(2) . . ?
C96 C80 Co2 131.33(18) . . ?
Co2 C82 H82 124.8 . . ?
C80 C82 Co2 72.35(15) . . ?
C80 C82 H82 124.3 . . ?
C84 C82 Co2 70.14(16) . . ?
C84 C82 C80 111.4(2) . . ?
C84 C82 H82 124.3 . . ?
C82 C84 Co2 69.92(15) . . ?
C82 C84 C104 128.9(3) . . ?
C86 C84 Co2 68.56(16) . . ?
C86 C84 C82 105.5(2) . . ?
C86 C84 C104 125.5(3) . . ?
C104 C84 Co2 128.7(2) . . ?
Co2 C86 H86 123.2 . . ?
C78 C86 Co2 72.42(15) . . ?
C78 C86 H86 124.5 . . ?
C84 C86 Co2 71.44(16) . . ?
C84 C86 C78 111.0(3) . . ?
C84 C86 H86 124.5 . . ?
C78 C88 C92 104.5(3) . . ?
C78 C88 C94 111.1(3) . . ?
C90 C88 C78 116.1(3) . . ?
C90 C88 C92 111.3(3) . . ?
C90 C88 C94 106.6(4) . . ?
C94 C88 C92 107.0(4) . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C80 C96 C100 113.3(2) . . ?
C98 C96 C80 109.1(2) . . ?
C98 C96 C100 110.9(3) . . ?
C102 C96 C80 110.3(2) . . ?
C102 C96 C98 105.8(3) . . ?
C102 C96 C100 107.2(2) . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C100 H10A 109.5 . . ?
C96 C100 H10B 109.5 . . ?
C96 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C96 C102 H10D 109.5 . . ?
C96 C102 H10E 109.5 . . ?
C96 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C84 C104 C107 110.8(3) . . ?
C84 C104 C27 106.6(3) . . ?
C106 C104 C84 111.2(3) . . ?
C106 C104 C107 108.9(3) . . ?
C106 C104 C27 109.2(3) . . ?
C107 C104 C27 110.2(3) . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C104 C107 H10J 109.5 . . ?
C104 C107 H10K 109.5 . . ?
C104 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C104 C27 H27A 109.5 . . ?
C104 C27 H27B 109.5 . . ?
C104 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C55 Co3 71.27(15) . . ?
C7 C55 C15 131.4(3) . . ?
C7 C55 C15A 140.8(9) . . ?
C59 C55 Co3 68.10(15) . . ?
C59 C55 C7 105.8(2) . . ?
C59 C55 C15 122.9(3) . . ?
C59 C55 C15A 111.3(9) . . ?
C15 C55 Co3 124.1(3) . . ?
C15A C55 Co3 134.8(8) . . ?
C55 C7 Co3 68.32(15) . . ?
C55 C7 C2 131.9(2) . . ?
C57 C7 Co3 67.82(15) . . ?
C57 C7 C55 106.4(2) . . ?
C57 C7 C2 120.8(2) . . ?
C2 C7 Co3 136.30(19) . . ?
Co3 C57 H57 124.3 . . ?
C7 C57 Co3 72.87(15) . . ?
C7 C57 H57 124.6 . . ?
C7 C57 C29 110.8(2) . . ?
C29 C57 Co3 69.82(15) . . ?
C29 C57 H57 124.6 . . ?
C57 C29 Co3 70.07(15) . . ?
C57 C29 C17 126.5(2) . . ?
C59 C29 Co3 69.36(15) . . ?
C59 C29 C57 105.8(2) . . ?
C59 C29 C17 127.2(3) . . ?
C17 C29 Co3 131.1(2) . . ?
Co3 C59 H59 124.7 . . ?
C55 C59 Co3 71.70(16) . . ?
C55 C59 H59 124.4 . . ?
C29 C59 Co3 70.76(16) . . ?
C29 C59 C55 111.2(2) . . ?
C29 C59 H59 124.4 . . ?
C55 C15 C31 111.9(4) . . ?
C61 C15 C55 113.2(4) . . ?
C61 C15 C31 108.6(4) . . ?
C63 C15 C55 108.7(5) . . ?
C63 C15 C61 106.7(5) . . ?
C63 C15 C31 107.4(5) . . ?
C15 C61 H61A 109.5 . . ?
C15 C61 H61B 109.5 . . ?
C15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C63 H63A 109.5 . . ?
C15 C63 H63B 109.5 . . ?
C15 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C7 C2 C65 107.8(2) . . ?
C7 C2 C33 110.9(2) . . ?
C33 C2 C65 104.2(3) . . ?
C67 C2 C7 115.1(2) . . ?
C67 C2 C65 111.8(2) . . ?
C67 C2 C33 106.5(2) . . ?
C2 C65 H65A 109.5 . . ?
C2 C65 H65B 109.5 . . ?
C2 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C67 H67A 109.5 . . ?
C2 C67 H67B 109.5 . . ?
C2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C29 C17 C69 111.2(2) . . ?
C29 C17 C35 105.3(2) . . ?
C29 C17 C71 111.4(2) . . ?
C69 C17 C35 110.8(3) . . ?
C71 C17 C69 108.2(3) . . ?
C71 C17 C35 109.9(3) . . ?
C17 C69 H69A 109.5 . . ?
C17 C69 H69B 109.5 . . ?
C17 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C71 H71A 109.5 . . ?
C17 C71 H71B 109.5 . . ?
C17 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O8 Al1 O12 102.5(2) . . ?
O8 Al1 O14 101.3(2) . . ?
O10 Al1 O8 108.00(11) . . ?
O10 Al1 O12 103.8(2) . . ?
O10 Al1 O14 106.86(17) . . ?
O3 Al1 O8 119.6(2) . . ?
O3 Al1 O10 113.77(19) . . ?
O3 Al1 O12 107.4(4) . . ?
O13 Al1 O8 116.6(2) . . ?
O13 Al1 O10 115.20(19) . . ?
O13 Al1 O14 107.5(3) . . ?
C9 O8 Al1 148.7(2) . . ?
C19 O10 Al1 150.1(2) . . ?
C77 O12 Al1 147.7(6) . . ?
C81 O3 Al1 148.0(5) . . ?
O8 C9 C73 113.8(4) . . ?
O8 C9 C37 105.5(4) . . ?
O8 C9 C75 112.4(4) . . ?
O8 C9 C73A 101.8(5) . . ?
O8 C9 C37A 112.2(6) . . ?
O8 C9 C75A 110.9(6) . . ?
C73 C9 C37 108.9(5) . . ?
C73 C9 C75 109.6(5) . . ?
C37 C9 C75 106.2(6) . . ?
C37A C9 C73A 109.6(9) . . ?
C37A C9 C75A 114.8(10) . . ?
C75A C9 C73A 106.4(9) . . ?
F1 C73 F4 106.9(7) . . ?
F1 C73 F6 108.4(6) . . ?
F1 C73 C9 111.3(6) . . ?
F4 C73 C9 109.6(6) . . ?
F6 C73 F4 105.0(7) . . ?
F6 C73 C9 115.2(6) . . ?
F8 C37 C9 108.8(7) . . ?
F10 C37 F8 106.8(8) . . ?
F10 C37 C9 114.6(7) . . ?
F12 C37 F8 109.9(8) . . ?
F12 C37 F10 104.5(7) . . ?
F12 C37 C9 112.0(7) . . ?
F14 C75 F16 111.0(9) . . ?
F14 C75 C9 107.9(6) . . ?
F16 C75 C9 106.9(8) . . ?
F18 C75 F14 110.5(8) . . ?
F18 C75 F16 109.3(10) . . ?
F18 C75 C9 111.3(7) . . ?
O10 C19 C85 108.8(4) . . ?
O10 C19 C43 114.1(4) . . ?
O10 C19 C87 107.5(4) . . ?
O10 C19 C11 107.9(5) . . ?
O10 C19 C89 104.3(4) . . ?
O10 C19 C45 113.1(4) . . ?
C43 C19 C85 106.3(4) . . ?
C87 C19 C85 109.5(5) . . ?
C87 C19 C43 110.6(5) . . ?
C89 C19 C11 111.7(8) . . ?
C89 C19 C45 111.3(8) . . ?
C45 C19 C11 108.5(7) . . ?
O12 C77 C79 106.5(4) . . ?
O12 C77 C39A 106.2(6) . . ?
O12 C77 C110 120.0(15) . . ?
C39 C77 C79 112.2(6) . . ?
C39 C77 C5 115.4(14) . . ?
C79 C77 C5 105.7(12) . . ?
C39A C77 C79 104.9(4) . . ?
O13 C77 C39 108.1(5) . . ?
O13 C77 C79 112.4(3) . . ?
O13 C77 C5 102.8(11) . . ?
C110 C77 C79 109.1(19) . . ?
C110 C77 C39A 109.2(19) . . ?
F68 C39 C77 111.3(9) . . ?
F68 C39 F70 117.4(12) . . ?
F68 C39 F72 105.5(9) . . ?
F70 C39 C77 110.9(9) . . ?
F72 C39 C77 105.4(8) . . ?
F72 C39 F70 105.3(10) . . ?
F38 C79 F40 107.5(3) . . ?
F38 C79 F42 109.1(4) . . ?
F38 C79 C77 112.8(3) . . ?
F40 C79 F42 109.0(4) . . ?
F40 C79 C77 109.5(3) . . ?
F42 C79 C77 108.9(3) . . ?
F44 C5 C77 102(2) . . ?
F46 C5 F44 116.5(17) . . ?
F46 C5 F48 114(3) . . ?
F46 C5 C77 113(2) . . ?
F48 C5 F44 104(2) . . ?
F48 C5 C77 106.4(16) . . ?
O3 C81 C83 102.5(3) . . ?
O3 C81 C21 97.9(4) . . ?
O3 C81 C41A 115.0(6) . . ?
C83 C81 C21 109.8(3) . . ?
C83 C81 C41 100.4(6) . . ?
C21 C81 C41 106.1(4) . . ?
C41A C81 C83 118.4(6) . . ?
C41A C81 C21 111.0(4) . . ?
O14 C81 C83 111.7(3) . . ?
O14 C81 C21 120.5(3) . . ?
O14 C81 C41 106.0(6) . . ?
F56 C83 F58 107.2(3) . . ?
F56 C83 F60 106.9(3) . . ?
F56 C83 C81 111.9(3) . . ?
F58 C83 C81 111.4(3) . . ?
F60 C83 F58 107.2(3) . . ?
F60 C83 C81 111.8(3) . . ?
F62 C21 C81 111.9(3) . . ?
F64 C21 F62 106.9(3) . . ?
F64 C21 F66 108.1(3) . . ?
F64 C21 C81 110.3(3) . . ?
F66 C21 F62 106.9(3) . . ?
F66 C21 C81 112.4(3) . . ?
F20 C85 F22 113.5(9) . . ?
F20 C85 F24 105.1(8) . . ?
F20 C85 C19 111.7(8) . . ?
F22 C85 C19 105.8(6) . . ?
F24 C85 F22 114.1(6) . . ?
F24 C85 C19 106.5(5) . . ?
F26 C43 F28 117.5(7) . . ?
F26 C43 F30 105.3(6) . . ?
F26 C43 C19 111.9(7) . . ?
F28 C43 F30 111.4(5) . . ?
F28 C43 C19 105.2(4) . . ?
F30 C43 C19 105.0(5) . . ?
F32 C87 F34 102.6(7) . . ?
F32 C87 F36 99.0(7) . . ?
F32 C87 C19 117.3(7) . . ?
F34 C87 C19 108.8(6) . . ?
F36 C87 F34 119.6(7) . . ?
F36 C87 C19 109.6(5) . . ?
F24 C11 F34 121.0(12) . . ?
F24 C11 C19 107.5(10) . . ?
F34 C11 C19 100.8(7) . . ?
F77 C11 F24 102.5(12) . . ?
F77 C11 F34 115.3(14) . . ?
F77 C11 C19 109.2(14) . . ?
F22 C89 C19 102.1(10) . . ?
F28 C89 F22 128.9(10) . . ?
F28 C89 C19 110.7(9) . . ?
F76 C89 F22 106.3(10) . . ?
F76 C89 F28 95.9(12) . . ?
F76 C89 C19 112.7(9) . . ?
F30 C45 C19 101.5(7) . . ?
F36 C45 F30 119.8(8) . . ?
F36 C45 C19 105.3(8) . . ?
F78 C45 F30 108.5(10) . . ?
F78 C45 F36 113.9(10) . . ?
F78 C45 C19 106.2(9) . . ?
O7 Al2 O2 105.64(12) . . ?
O9 Al2 O7 113.13(12) . . ?
O9 Al2 O2 107.83(12) . . ?
O9 Al2 O2A 99.3(18) . . ?
O5 Al2 O7 107.44(12) . . ?
O5 Al2 O2 114.69(12) . . ?
O5 Al2 O9 108.24(12) . . ?
O5 Al2 O2A 99.4(18) . . ?
O7A Al2 O9 123.3(14) . . ?
O7A Al2 O5 116.5(16) . . ?
O7A Al2 O2A 106(2) . . ?
C91 O7 Al2 147.1(2) . . ?
C95 O2 Al2 146.8(2) . . ?
C25 O9 Al2 148.5(2) . . ?
C103 O5 Al2 150.2(2) . . ?
O7 C91 C23 107.0(3) . . ?
O7 C91 C93 111.2(3) . . ?
O7 C91 C47 111.3(3) . . ?
C23 C91 C93 109.2(3) . . ?
C23 C91 C47 109.8(3) . . ?
C93 C91 C47 108.4(3) . . ?
F9 C23 F37 107.6(3) . . ?
F9 C23 F19 107.0(3) . . ?
F9 C23 C91 111.4(3) . . ?
F37 C23 F19 107.7(3) . . ?
F37 C23 C91 110.3(3) . . ?
F19 C23 C91 112.6(3) . . ?
F39 C93 F5 107.8(3) . . ?
F39 C93 F41 107.8(3) . . ?
F39 C93 C91 110.8(3) . . ?
F5 C93 C91 112.2(3) . . ?
F41 C93 F5 106.7(3) . . ?
F41 C93 C91 111.3(3) . . ?
F21 C47 C91 109.9(3) . . ?
F43 C47 F21 106.6(3) . . ?
F43 C47 C91 110.6(3) . . ?
F11 C47 F21 108.2(3) . . ?
F11 C47 F43 107.7(3) . . ?
F11 C47 C91 113.5(3) . . ?
O2 C95 C3 110.0(3) . . ?
O2 C95 C97 109.8(3) . . ?
O2 C95 C49 107.8(3) . . ?
C97 C95 C3 109.6(3) . . ?
C49 C95 C3 110.9(3) . . ?
C49 C95 C97 108.8(3) . . ?
F45 C3 C95 107.8(3) . . ?
F23 C3 F45 109.6(4) . . ?
F23 C3 F47 108.4(3) . . ?
F23 C3 C95 111.4(3) . . ?
F47 C3 F45 106.7(3) . . ?
F47 C3 C95 112.7(4) . . ?
F3 C97 C95 111.2(3) . . ?
F49 C97 F3 105.3(3) . . ?
F49 C97 C95 112.9(3) . . ?
F25 C97 F3 106.0(3) . . ?
F25 C97 F49 108.4(3) . . ?
F25 C97 C95 112.6(3) . . ?
F51 C49 C95 110.9(3) . . ?
F13 C49 F51 106.9(3) . . ?
F13 C49 C95 110.6(3) . . ?
F53 C49 F51 108.7(3) . . ?
F53 C49 F13 107.1(3) . . ?
F53 C49 C95 112.3(3) . . ?
O5 C103 C13 112.5(4) . . ?
O5 C103 C105 109.0(4) . . ?
O5 C103 C53 106.6(4) . . ?
O5 C103 C13A 110.4(6) . . ?
O5 C103 C109 110.6(5) . . ?
O5 C103 C53A 109.7(7) . . ?
C13 C103 C105 108.6(6) . . ?
C13 C103 C53 111.1(5) . . ?
C53 C103 C105 108.9(5) . . ?
C13A C103 C109 103.8(9) . . ?
C13A C103 C53A 114.9(10) . . ?
C53A C103 C109 107.3(9) . . ?
F63 C13 F65 109.2(8) . . ?
F63 C13 C103 111.2(7) . . ?
F2 C13 F63 107.7(9) . . ?
F2 C13 F65 106.3(10) . . ?
F2 C13 C103 114.6(7) . . ?
F65 C13 C103 107.6(8) . . ?
F33 C105 C103 109.5(6) . . ?
F67 C105 F33 103.5(8) . . ?
F67 C105 C103 113.7(7) . . ?
F17 C105 F33 109.7(7) . . ?
F17 C105 F67 108.6(8) . . ?
F17 C105 C103 111.5(7) . . ?
F69 C53 F35 111.1(8) . . ?
F69 C53 C103 109.3(7) . . ?
F35 C53 C103 110.8(8) . . ?
F71 C53 F69 113.3(8) . . ?
F71 C53 F35 104.6(9) . . ?
F71 C53 C103 107.6(6) . . ?
Co4 P2 Co1 66.49(3) . . ?
O1 P2 Co1 124.78(8) . . ?
O1 P2 Co4 124.72(8) . . ?
O1 P2 O11 110.22(10) . . ?
O11 P2 Co1 111.88(8) . . ?
O11 P2 Co4 112.46(8) . . ?
P2 O11 H11 109.5 . . ?
F1A C73A C9 112.7(10) . . ?
F4A C73A C9 110.5(9) . . ?
F4A C73A F1A 102.9(13) . . ?
F6A C73A C9 117.0(10) . . ?
F6A C73A F1A 104.7(11) . . ?
F6A C73A F4A 108.0(11) . . ?
F8A C37A C9 111.0(13) . . ?
F8A C37A F10A 108.2(13) . . ?
F10A C37A C9 104.5(12) . . ?
F12A C37A C9 109.4(14) . . ?
F12A C37A F8A 113.0(17) . . ?
F12A C37A F10A 110.4(16) . . ?
F14A C75A C9 111.3(13) . . ?
F14A C75A F16A 104.5(16) . . ?
F16A C75A C9 114.7(11) . . ?
F18A C75A C9 109.5(14) . . ?
F18A C75A F14A 106.4(16) . . ?
F18A C75A F16A 110.1(15) . . ?
F54 C41 C81 108.5(9) . . ?
F52 C41 C81 117.0(9) . . ?
F52 C41 F54 107.6(9) . . ?
F52 C41 F50 107.6(10) . . ?
F50 C41 C81 112.6(8) . . ?
F50 C41 F54 102.4(9) . . ?
F50A C41A C81 105.3(7) . . ?
F50A C41A F54A 107.4(8) . . ?
F52A C41A C81 111.9(9) . . ?
F52A C41A F50A 112.6(10) . . ?
F52A C41A F54A 111.1(9) . . ?
F54A C41A C81 108.3(9) . . ?
F68A C39A C77 116.3(8) . . ?
F68A C39A F72A 106.2(9) . . ?
F68A C39A F70A 108.6(11) . . ?
F72A C39A C77 113.2(7) . . ?
F70A C39A C77 100.4(9) . . ?
F70A C39A F72A 112.1(11) . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C15A C63A H63D 109.5 . . ?
C15A C63A H63E 109.5 . . ?
C15A C63A H63F 109.5 . . ?
C55 C15A C61A 109.6(12) . . ?
C63A C15A C55 113.8(17) . . ?
C63A C15A C61A 106.2(17) . . ?
C63A C15A C31A 107.4(18) . . ?
C31A C15A C55 110.9(13) . . ?
C31A C15A C61A 108.8(14) . . ?
C15A C61A H61D 109.5 . . ?
C15A C61A H61E 109.5 . . ?
C15A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C15A C31A H31D 109.5 . . ?
C15A C31A H31E 109.5 . . ?
C15A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O9 C25 C51 108.9(5) . . ?
O9 C25 C99 108.6(4) . . ?
O9 C25 C101 111.3(4) . . ?
O9 C25 C51A 109.7(7) . . ?
O9 C25 C99A 115.9(6) . . ?
O9 C25 C108 108.0(5) . . ?
C51 C25 C99 107.5(7) . . ?
C51 C25 C101 114.6(7) . . ?
C101 C25 C99 105.6(6) . . ?
C51A C25 C108 103.6(7) . . ?
C99A C25 C51A 113.3(8) . . ?
C99A C25 C108 105.3(8) . . ?
F27 C51 F15 103.7(10) . . ?
F27 C51 C25 113.6(9) . . ?
F7 C51 F27 114.1(10) . . ?
F7 C51 F15 102.1(9) . . ?
F7 C51 C25 117.7(9) . . ?
C25 C51 F15 103.0(7) . . ?
F59 C99 F61 113.3(9) . . ?
F59 C99 C25 114.9(10) . . ?
F59 C99 F57 102.1(8) . . ?
F61 C99 C25 117.8(7) . . ?
F61 C99 F57 100.8(8) . . ?
F57 C99 C25 105.1(8) . . ?
F29 C101 C25 116.4(8) . . ?
F29 C101 F55 102.9(9) . . ?
F31 C101 F29 117.0(8) . . ?
F31 C101 C25 114.4(7) . . ?
F31 C101 F55 106.5(9) . . ?
F55 C101 C25 95.7(6) . . ?
F27A C51A C25 111.0(13) . . ?
F27A C51A F15A 107.5(13) . . ?
F7A C51A C25 115.4(12) . . ?
F7A C51A F27A 111.8(13) . . ?
F7A C51A F15A 114.5(12) . . ?
F15A C51A C25 95.3(8) . . ?
C25 C99A F57A 103.7(10) . . ?
F59A C99A C25 113.2(12) . . ?
F59A C99A F57A 114.2(13) . . ?
F61A C99A C25 105.2(11) . . ?
F61A C99A F59A 106.7(15) . . ?
F61A C99A F57A 113.6(11) . . ?
F29A C108 C25 111.1(10) . . ?
F29A C108 F55A 111.3(11) . . ?
F31A C108 C25 112.0(9) . . ?
F31A C108 F29A 105.4(11) . . ?
F31A C108 F55A 113.4(11) . . ?
F55A C108 C25 103.7(8) . . ?
F63A C13A C103 109.9(14) . . ?
F63A C13A F65A 107.3(18) . . ?
F2A C13A C103 111.7(16) . . ?
F2A C13A F63A 112.3(19) . . ?
F2A C13A F65A 104.7(18) . . ?
F65A C13A C103 110.6(14) . . ?
F33A C109 C103 112.6(12) . . ?
F33A C109 F67A 110.7(16) . . ?
F33A C109 F17A 112.7(16) . . ?
F67A C109 C103 103.5(14) . . ?
F67A C109 F17A 111.5(16) . . ?
F17A C109 C103 105.3(13) . . ?
F69A C53A C103 109.2(14) . . ?
F69A C53A F35A 107.5(18) . . ?
F69A C53A F71A 123.1(18) . . ?
F35A C53A C103 109.6(17) . . ?
F71A C53A C103 108.2(15) . . ?
F71A C53A F35A 98.3(18) . . ?
C77 O13 Al1 145.9(4) . . ?
C77 C110 F75 108(3) . . ?
F73 C110 C77 120(4) . . ?
F73 C110 F75 101(3) . . ?
F74 C110 C77 113(3) . . ?
F74 C110 F75 104(3) . . ?
F74 C110 F73 109(3) . . ?
C81 O14 Al1 146.1(5) . . ?
C92A C88A C78 113.5(18) . . ?
C90A C88A C78 120.1(17) . . ?
C90A C88A C92A 103.7(18) . . ?
C90A C88A C94A 104(2) . . ?
C94A C88A C78 111(2) . . ?
C94A C88A C92A 102(2) . . ?
C88A C92A H92D 109.5 . . ?
C88A C92A H92E 109.5 . . ?
C88A C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C88A C90A H90D 109.5 . . ?
C88A C90A H90E 109.5 . . ?
C88A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C88A C94A H94D 109.5 . . ?
C88A C94A H94E 109.5 . . ?
C88A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C3A F47A C95A 61(2) . . ?
Al2 O2A C3A 149(3) . . ?
C95A O2A Al2 155(5) . . ?
C95A O2A C3A 54(2) . . ?
O2A C95A F47A 122(4) . . ?
O2A C95A C3A 85(4) . . ?
O2A C95A C97A 97(4) . . ?
O2A C95A C49A 127(5) . . ?
C3A C95A F47A 49.9(18) . . ?
C97A C95A F47A 76(3) . . ?
C97A C95A C3A 114(3) . . ?
C97A C95A C49A 111(3) . . ?
C49A C95A F47A 109(5) . . ?
C49A C95A C3A 120(3) . . ?
F45A C3A F23A 115(3) . . ?
F45A C3A O2A 119(4) . . ?
F45A C3A C95A 115(3) . . ?
F23A C3A O2A 90(3) . . ?
F23A C3A C95A 123(3) . . ?
F47A C3A F45A 119(3) . . ?
F47A C3A F23A 109(3) . . ?
F47A C3A O2A 101(3) . . ?
F47A C3A C95A 69(4) . . ?
C95A C3A O2A 41(3) . . ?
F3A C97A F25A 119(3) . . ?
F3A C97A C95A 108(3) . . ?
F49A C97A F3A 115(3) . . ?
F49A C97A F25A 113(3) . . ?
F49A C97A C95A 100(4) . . ?
F25A C97A C95A 98(3) . . ?
F51A C49A F53A 116(3) . . ?
F51A C49A C95A 117(4) . . ?
F13A C49A F51A 107(3) . . ?
F13A C49A F53A 99(2) . . ?
F13A C49A C95A 93(3) . . ?
F53A C49A C95A 120(4) . . ?
C91A O7A Al2 148(3) . . ?
O7A C91A C23A 109(2) . . ?
O7A C91A C93A 108.9(19) . . ?
O7A C91A C47A 107(2) . . ?
C93A C91A C23A 107.0(18) . . ?
C93A C91A C47A 117.6(19) . . ?
C47A C91A C23A 107.4(18) . . ?
F9A C23A F19A 108(2) . . ?
F9A C23A C91A 108(2) . . ?
F37A C23A F9A 112(2) . . ?
F37A C23A F19A 112(2) . . ?
F37A C23A C91A 107(2) . . ?
F19A C23A C91A 110(2) . . ?
F39A C93A F5A 104(3) . . ?
F39A C93A C91A 109(2) . . ?
F5A C93A C91A 113(2) . . ?
F41A C93A F39A 105(3) . . ?
F41A C93A F5A 107(3) . . ?
F41A C93A C91A 117(2) . . ?
F21A C47A C91A 112(2) . . ?
F43A C47A F21A 103(2) . . ?
F43A C47A C91A 111(2) . . ?
F11A C47A F21A 109(3) . . ?
F11A C47A F43A 115(3) . . ?
F11A C47A C91A 108(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Co4 C1 C4 -171.7(4) . . . . ?
Co1 C6 C8 C10 58.3(2) . . . . ?
Co1 C6 C8 C24 -133.3(3) . . . . ?
Co1 C6 C14 C12 -59.9(2) . . . . ?
Co1 C6 C16 C18 33.0(4) . . . . ?
Co1 C6 C16 C20 -86.8(3) . . . . ?
Co1 C6 C16 C22 157.7(2) . . . . ?
Co1 C8 C10 C12 60.8(2) . . . . ?
Co1 C8 C24 C26 -69.2(4) . . . . ?
Co1 C8 C24 C28 168.3(2) . . . . ?
Co1 C8 C24 C30 51.8(4) . . . . ?
Co1 C10 C12 C14 60.9(2) . . . . ?
Co1 C10 C12 C32 -123.0(3) . . . . ?
Co1 C12 C14 C6 61.5(2) . . . . ?
Co1 C12 C32 C34 -147.9(3) . . . . ?
Co1 C12 C32 C36 -28.5(5) . . . . ?
Co1 C12 C32 C38 92.4(4) . . . . ?
Co4 Co1 C1 C4 171.4(4) . . . . ?
Co4 C40 C42 C44 -59.76(19) . . . . ?
Co4 C40 C42 C58 119.0(3) . . . . ?
Co4 C40 C48 C46 59.8(2) . . . . ?
Co4 C40 C50 C52 -172.8(2) . . . . ?
Co4 C40 C50 C54 -49.3(4) . . . . ?
Co4 C40 C50 C56 73.6(4) . . . . ?
Co4 C42 C44 C46 -60.7(2) . . . . ?
Co4 C42 C58 C60 151.0(2) . . . . ?
Co4 C42 C58 C62 -90.5(3) . . . . ?
Co4 C42 C58 C64 27.7(4) . . . . ?
Co4 C44 C46 C48 -60.90(19) . . . . ?
Co4 C44 C46 C66 124.5(3) . . . . ?
Co4 C46 C48 C40 -61.5(2) . . . . ?
Co4 C46 C66 C68 176.5(2) . . . . ?
Co4 C46 C66 C70 58.9(4) . . . . ?
Co4 C46 C66 C72 -64.3(4) . . . . ?
C6 Co1 C1 Co4 133.48(19) . . . . ?
C6 Co1 C1 C4 -55.1(5) . . . . ?
C6 C8 C10 Co1 -60.36(19) . . . . ?
C6 C8 C10 C12 0.4(3) . . . . ?
C6 C8 C24 C26 37.3(5) . . . . ?
C6 C8 C24 C28 -85.3(4) . . . . ?
C6 C8 C24 C30 158.2(3) . . . . ?
C8 Co1 C1 Co4 150.28(10) . . . . ?
C8 Co1 C1 C4 -38.3(4) . . . . ?
C8 C6 C14 Co1 58.94(19) . . . . ?
C8 C6 C14 C12 -0.9(3) . . . . ?
C8 C6 C16 C18 -67.8(4) . . . . ?
C8 C6 C16 C20 172.4(3) . . . . ?
C8 C6 C16 C22 56.9(4) . . . . ?
C8 C10 C12 Co1 -61.9(2) . . . . ?
C8 C10 C12 C14 -1.0(3) . . . . ?
C8 C10 C12 C32 175.1(3) . . . . ?
C10 Co1 C1 Co4 -171.07(11) . . . . ?
C10 Co1 C1 C4 0.4(4) . . . . ?
C10 C8 C24 C26 -155.6(3) . . . . ?
C10 C8 C24 C28 81.9(3) . . . . ?
C10 C8 C24 C30 -34.6(4) . . . . ?
C10 C12 C14 Co1 -60.3(2) . . . . ?
C10 C12 C14 C6 1.2(3) . . . . ?
C10 C12 C32 C34 -57.2(4) . . . . ?
C10 C12 C32 C36 62.2(5) . . . . ?
C10 C12 C32 C38 -176.9(3) . . . . ?
C12 Co1 C1 Co4 -135.48(12) . . . . ?
C12 Co1 C1 C4 35.9(4) . . . . ?
C14 Co1 C1 Co4 -134.0(3) . . . . ?
C14 Co1 C1 C4 37.5(6) . . . . ?
C14 C6 C8 Co1 -58.02(19) . . . . ?
C14 C6 C8 C10 0.3(3) . . . . ?
C14 C6 C8 C24 168.6(3) . . . . ?
C14 C6 C16 C18 121.3(3) . . . . ?
C14 C6 C16 C20 1.5(4) . . . . ?
C14 C6 C16 C22 -114.0(3) . . . . ?
C14 C12 C32 C34 117.9(4) . . . . ?
C14 C12 C32 C36 -122.7(4) . . . . ?
C14 C12 C32 C38 -1.7(5) . . . . ?
C16 C6 C8 Co1 130.0(3) . . . . ?
C16 C6 C8 C10 -171.7(3) . . . . ?
C16 C6 C8 C24 -3.4(6) . . . . ?
C16 C6 C14 Co1 -128.0(3) . . . . ?
C16 C6 C14 C12 172.1(3) . . . . ?
C24 C8 C10 Co1 129.4(3) . . . . ?
C24 C8 C10 C12 -169.8(3) . . . . ?
C32 C12 C14 Co1 123.7(3) . . . . ?
C32 C12 C14 C6 -174.8(3) . . . . ?
C40 Co4 C1 Co1 -130.9(2) . . . . ?
C40 Co4 C1 C4 57.4(5) . . . . ?
C40 C42 C44 Co4 62.39(19) . . . . ?
C40 C42 C44 C46 1.7(3) . . . . ?
C40 C42 C58 C60 55.1(4) . . . . ?
C40 C42 C58 C62 173.7(3) . . . . ?
C40 C42 C58 C64 -68.1(5) . . . . ?
C42 Co4 C1 Co1 -141.55(11) . . . . ?
C42 Co4 C1 C4 46.8(4) . . . . ?
C42 C40 C48 Co4 -57.02(19) . . . . ?
C42 C40 C48 C46 2.7(3) . . . . ?
C42 C40 C50 C52 -69.0(4) . . . . ?
C42 C40 C50 C54 54.5(4) . . . . ?
C42 C40 C50 C56 177.4(3) . . . . ?
C42 C44 C46 Co4 60.9(2) . . . . ?
C42 C44 C46 C48 0.0(3) . . . . ?
C42 C44 C46 C66 -174.6(3) . . . . ?
C44 Co4 C1 Co1 -179.66(12) . . . . ?
C44 Co4 C1 C4 8.6(4) . . . . ?
C44 C42 C58 C60 -126.3(3) . . . . ?
C44 C42 C58 C62 -7.8(4) . . . . ?
C44 C42 C58 C64 110.4(4) . . . . ?
C44 C46 C48 Co4 59.8(2) . . . . ?
C44 C46 C48 C40 -1.7(3) . . . . ?
C44 C46 C66 C68 84.2(4) . . . . ?
C44 C46 C66 C70 -33.4(5) . . . . ?
C44 C46 C66 C72 -156.5(4) . . . . ?
C46 Co4 C1 Co1 143.99(11) . . . . ?
C46 Co4 C1 C4 -27.7(4) . . . . ?
C48 Co4 C1 Co1 139.2(2) . . . . ?
C48 Co4 C1 C4 -32.5(5) . . . . ?
C48 C40 C42 Co4 57.13(19) . . . . ?
C48 C40 C42 C44 -2.6(3) . . . . ?
C48 C40 C42 C58 176.1(3) . . . . ?
C48 C40 C50 C52 97.0(3) . . . . ?
C48 C40 C50 C54 -139.5(3) . . . . ?
C48 C40 C50 C56 -16.6(4) . . . . ?
C48 C46 C66 C68 -89.3(4) . . . . ?
C48 C46 C66 C70 153.2(3) . . . . ?
C48 C46 C66 C72 30.0(5) . . . . ?
C50 C40 C42 Co4 -135.4(3) . . . . ?
C50 C40 C42 C44 164.8(3) . . . . ?
C50 C40 C42 C58 -16.5(5) . . . . ?
C50 C40 C48 Co4 133.8(2) . . . . ?
C50 C40 C48 C46 -166.4(2) . . . . ?
C58 C42 C44 Co4 -116.5(3) . . . . ?
C58 C42 C44 C46 -177.2(3) . . . . ?
C66 C46 C48 Co4 -125.6(3) . . . . ?
C66 C46 C48 C40 172.9(3) . . . . ?
Co2 Co3 C74 C76 -171.5(4) . . . . ?
Co2 C78 C80 C82 -58.48(17) . . . . ?
Co2 C78 C80 C96 127.3(3) . . . . ?
Co2 C78 C86 C84 61.34(19) . . . . ?
Co2 C78 C88 C90 -67.4(5) . . . . ?
Co2 C78 C88 C92 169.7(3) . . . . ?
Co2 C78 C88 C94 54.6(5) . . . . ?
Co2 C78 C88A C92A -147.1(16) . . . . ?
Co2 C78 C88A C90A -24(3) . . . . ?
Co2 C78 C88A C94A 98(2) . . . . ?
Co2 C80 C82 C84 -59.53(19) . . . . ?
Co2 C80 C96 C98 157.7(2) . . . . ?
Co2 C80 C96 C100 33.6(4) . . . . ?
Co2 C80 C96 C102 -86.6(3) . . . . ?
Co2 C82 C84 C86 -59.67(18) . . . . ?
Co2 C82 C84 C104 124.1(3) . . . . ?
Co2 C84 C86 C78 -61.93(19) . . . . ?
Co2 C84 C104 C106 94.7(3) . . . . ?
Co2 C84 C104 C107 -26.6(4) . . . . ?
Co2 C84 C104 C27 -146.5(3) . . . . ?
Co3 Co2 C74 C76 171.3(4) . . . . ?
Co3 C55 C7 C57 57.28(18) . . . . ?
Co3 C55 C7 C2 -133.5(3) . . . . ?
Co3 C55 C59 C29 -60.0(2) . . . . ?
Co3 C55 C15 C61 146.2(3) . . . . ?
Co3 C55 C15 C31 23.0(5) . . . . ?
Co3 C55 C15 C63 -95.4(5) . . . . ?
Co3 C55 C15A C63A -43(2) . . . . ?
Co3 C55 C15A C61A -161.5(8) . . . . ?
Co3 C55 C15A C31A 78.4(18) . . . . ?
Co3 C7 C57 C29 59.80(19) . . . . ?
Co3 C7 C2 C65 -169.8(2) . . . . ?
Co3 C7 C2 C33 76.8(3) . . . . ?
Co3 C7 C2 C67 -44.2(4) . . . . ?
Co3 C57 C29 C59 60.53(18) . . . . ?
Co3 C57 C29 C17 -127.0(3) . . . . ?
Co3 C29 C59 C55 60.51(19) . . . . ?
Co3 C29 C17 C69 73.4(3) . . . . ?
Co3 C29 C17 C35 -166.5(2) . . . . ?
Co3 C29 C17 C71 -47.4(4) . . . . ?
P1 Co2 C74 Co3 -10.55(11) . . . . ?
P1 Co2 C74 C76 160.7(3) . . . . ?
P1 Co3 C74 Co2 10.57(11) . . . . ?
P1 Co3 C74 C76 -160.9(3) . . . . ?
C78 Co2 C74 Co3 147.82(10) . . . . ?
C78 Co2 C74 C76 -40.9(4) . . . . ?
C78 C80 C82 Co2 58.99(17) . . . . ?
C78 C80 C82 C84 -0.5(3) . . . . ?
C78 C80 C96 C98 58.9(4) . . . . ?
C78 C80 C96 C100 -65.1(4) . . . . ?
C78 C80 C96 C102 174.7(3) . . . . ?
C80 Co2 C74 Co3 128.08(17) . . . . ?
C80 Co2 C74 C76 -60.6(4) . . . . ?
C80 C78 C86 Co2 -60.28(18) . . . . ?
C80 C78 C86 C84 1.1(3) . . . . ?
C80 C78 C88 C90 41.6(5) . . . . ?
C80 C78 C88 C92 -81.3(4) . . . . ?
C80 C78 C88 C94 163.6(4) . . . . ?
C80 C78 C88A C92A -56(2) . . . . ?
C80 C78 C88A C90A 67(2) . . . . ?
C80 C78 C88A C94A -170.6(18) . . . . ?
C80 C82 C84 Co2 60.83(19) . . . . ?
C80 C82 C84 C86 1.2(3) . . . . ?
C80 C82 C84 C104 -175.1(3) . . . . ?
C82 Co2 C74 Co3 -138.5(3) . . . . ?
C82 Co2 C74 C76 32.7(6) . . . . ?
C82 C80 C96 C98 -114.5(3) . . . . ?
C82 C80 C96 C100 121.5(3) . . . . ?
C82 C80 C96 C102 1.3(4) . . . . ?
C82 C84 C86 Co2 60.57(18) . . . . ?
C82 C84 C86 C78 -1.4(3) . . . . ?
C82 C84 C104 C106 0.0(4) . . . . ?
C82 C84 C104 C107 -121.2(4) . . . . ?
C82 C84 C104 C27 118.8(3) . . . . ?
C84 Co2 C74 Co3 -137.36(11) . . . . ?
C84 Co2 C74 C76 33.9(4) . . . . ?
C86 Co2 C74 Co3 -172.54(11) . . . . ?
C86 Co2 C74 C76 -1.3(4) . . . . ?
C86 C78 C80 Co2 58.18(18) . . . . ?
C86 C78 C80 C82 -0.3(3) . . . . ?
C86 C78 C80 C96 -174.5(3) . . . . ?
C86 C78 C88 C90 -153.7(3) . . . . ?
C86 C78 C88 C92 83.3(4) . . . . ?
C86 C78 C88 C94 -31.8(5) . . . . ?
C86 C78 C88A C92A 128.3(17) . . . . ?
C86 C78 C88A C90A -108(2) . . . . ?
C86 C78 C88A C94A 14(3) . . . . ?
C86 C84 C104 C106 -175.5(3) . . . . ?
C86 C84 C104 C107 63.2(4) . . . . ?
C86 C84 C104 C27 -56.7(4) . . . . ?
C88 C78 C80 Co2 -135.8(4) . . . . ?
C88 C78 C80 C82 165.7(3) . . . . ?
C88 C78 C80 C96 -8.5(5) . . . . ?
C88 C78 C86 Co2 131.2(3) . . . . ?
C88 C78 C86 C84 -167.4(3) . . . . ?
C96 C80 C82 Co2 -126.1(2) . . . . ?
C96 C80 C82 C84 174.4(2) . . . . ?
C104 C84 C86 Co2 -123.0(3) . . . . ?
C104 C84 C86 C78 175.0(3) . . . . ?
C55 Co3 C74 Co2 -142.26(10) . . . . ?
C55 Co3 C74 C76 46.2(4) . . . . ?
C55 C7 C57 Co3 -57.60(18) . . . . ?
C55 C7 C57 C29 2.2(3) . . . . ?
C55 C7 C2 C65 -67.0(4) . . . . ?
C55 C7 C2 C33 179.6(3) . . . . ?
C55 C7 C2 C67 58.6(4) . . . . ?
C7 Co3 C74 Co2 -128.83(18) . . . . ?
C7 Co3 C74 C76 59.7(4) . . . . ?
C7 C55 C59 Co3 61.76(18) . . . . ?
C7 C55 C59 C29 1.8(3) . . . . ?
C7 C55 C15 C61 51.6(6) . . . . ?
C7 C55 C15 C31 -71.5(5) . . . . ?
C7 C55 C15 C63 170.1(4) . . . . ?
C7 C55 C15A C63A -163.0(16) . . . . ?
C7 C55 C15A C61A 78.4(17) . . . . ?
C7 C55 C15A C31A -41.7(19) . . . . ?
C7 C57 C29 Co3 -61.64(19) . . . . ?
C7 C57 C29 C59 -1.1(3) . . . . ?
C7 C57 C29 C17 171.4(3) . . . . ?
C57 Co3 C74 Co2 140.2(2) . . . . ?
C57 Co3 C74 C76 -31.3(5) . . . . ?
C57 C7 C2 C65 100.9(3) . . . . ?
C57 C7 C2 C33 -12.5(4) . . . . ?
C57 C7 C2 C67 -133.5(3) . . . . ?
C57 C29 C59 Co3 -61.00(18) . . . . ?
C57 C29 C59 C55 -0.5(3) . . . . ?
C57 C29 C17 C69 168.2(3) . . . . ?
C57 C29 C17 C35 -71.7(4) . . . . ?
C57 C29 C17 C71 47.4(4) . . . . ?
C29 Co3 C74 Co2 143.28(10) . . . . ?
C29 Co3 C74 C76 -28.2(4) . . . . ?
C59 Co3 C74 Co2 179.15(11) . . . . ?
C59 Co3 C74 C76 7.6(4) . . . . ?
C59 C55 C7 Co3 -59.67(18) . . . . ?
C59 C55 C7 C57 -2.4(3) . . . . ?
C59 C55 C7 C2 166.8(3) . . . . ?
C59 C55 C15 C61 -129.5(4) . . . . ?
C59 C55 C15 C31 107.4(4) . . . . ?
C59 C55 C15 C63 -11.1(6) . . . . ?
C59 C55 C15A C63A 36.9(19) . . . . ?
C59 C55 C15A C61A -81.7(14) . . . . ?
C59 C55 C15A C31A 158.2(11) . . . . ?
C59 C29 C17 C69 -20.9(4) . . . . ?
C59 C29 C17 C35 99.2(3) . . . . ?
C59 C29 C17 C71 -141.7(3) . . . . ?
C15 C55 C7 Co3 119.3(4) . . . . ?
C15 C55 C7 C57 176.6(4) . . . . ?
C15 C55 C7 C2 -14.2(6) . . . . ?
C15 C55 C59 Co3 -117.4(3) . . . . ?
C15 C55 C59 C29 -177.3(3) . . . . ?
C2 C7 C57 Co3 131.7(2) . . . . ?
C2 C7 C57 C29 -168.4(2) . . . . ?
C17 C29 C59 Co3 126.6(3) . . . . ?
C17 C29 C59 C55 -172.9(3) . . . . ?
Al1 O8 C9 C73 140.2(5) . . . . ?
Al1 O8 C9 C37 -100.5(6) . . . . ?
Al1 O8 C9 C75 14.9(7) . . . . ?
Al1 O8 C9 C73A 102.5(7) . . . . ?
Al1 O8 C9 C37A -140.4(9) . . . . ?
Al1 O8 C9 C75A -10.4(10) . . . . ?
Al1 O10 C19 C85 -152.1(5) . . . . ?
Al1 O10 C19 C43 -33.6(7) . . . . ?
Al1 O10 C19 C87 89.4(6) . . . . ?
Al1 O10 C19 C11 161.1(7) . . . . ?
Al1 O10 C19 C89 -80.0(8) . . . . ?
Al1 O10 C19 C45 41.1(9) . . . . ?
Al1 O12 C77 C79 75.8(10) . . . . ?
Al1 O12 C77 C39A -172.8(8) . . . . ?
Al1 O12 C77 C110 -49(3) . . . . ?
Al1 O3 C81 C83 -139.4(7) . . . . ?
Al1 O3 C81 C21 108.2(8) . . . . ?
Al1 O3 C81 C41A -9.5(11) . . . . ?
O8 Al1 O10 C19 -8.6(5) . . . . ?
O8 Al1 O12 C77 159.6(9) . . . . ?
O8 Al1 O3 C81 76.3(8) . . . . ?
O8 Al1 O13 C77 -87.9(7) . . . . ?
O8 Al1 O14 C81 -164.0(6) . . . . ?
O8 C9 C73 F1 -48.2(7) . . . . ?
O8 C9 C73 F4 69.8(8) . . . . ?
O8 C9 C73 F6 -172.1(6) . . . . ?
O8 C9 C37 F8 -46.3(8) . . . . ?
O8 C9 C37 F10 -165.8(7) . . . . ?
O8 C9 C37 F12 75.4(7) . . . . ?
O8 C9 C75 F14 84.6(6) . . . . ?
O8 C9 C75 F16 -155.9(8) . . . . ?
O8 C9 C75 F18 -36.7(9) . . . . ?
O8 C9 C73A F1A -75.4(10) . . . . ?
O8 C9 C73A F4A 39.1(13) . . . . ?
O8 C9 C73A F6A 163.2(11) . . . . ?
O8 C9 C37A F8A -68.3(12) . . . . ?
O8 C9 C37A F10A 175.3(9) . . . . ?
O8 C9 C37A F12A 57.0(18) . . . . ?
O8 C9 C75A F14A 34.1(16) . . . . ?
O8 C9 C75A F16A 152.5(14) . . . . ?
O8 C9 C75A F18A -83.2(12) . . . . ?
O10 Al1 O8 C9 177.7(4) . . . . ?
O10 Al1 O12 C77 -88.0(10) . . . . ?
O10 Al1 O3 C81 -53.4(9) . . . . ?
O10 Al1 O13 C77 40.2(8) . . . . ?
O10 Al1 O14 C81 83.1(7) . . . . ?
O10 C19 C85 F20 -159.6(8) . . . . ?
O10 C19 C85 F22 76.4(5) . . . . ?
O10 C19 C85 F24 -45.4(6) . . . . ?
O10 C19 C43 F26 -166.7(6) . . . . ?
O10 C19 C43 F28 -38.1(6) . . . . ?
O10 C19 C43 F30 79.6(5) . . . . ?
O10 C19 C87 F32 -164.9(7) . . . . ?
O10 C19 C87 F34 79.3(5) . . . . ?
O10 C19 C87 F36 -53.1(7) . . . . ?
O10 C19 C11 F24 46.3(11) . . . . ?
O10 C19 C11 F34 -81.3(6) . . . . ?
O10 C19 C11 F77 156.8(13) . . . . ?
O10 C19 C89 F22 -85.0(6) . . . . ?
O10 C19 C89 F28 55.2(9) . . . . ?
O10 C19 C89 F76 161.3(11) . . . . ?
O10 C19 C45 F30 -82.5(6) . . . . ?
O10 C19 C45 F36 43.0(10) . . . . ?
O10 C19 C45 F78 164.1(8) . . . . ?
O12 Al1 O8 C9 -73.1(5) . . . . ?
O12 Al1 O10 C19 -116.8(5) . . . . ?
O12 Al1 O3 C81 -167.7(8) . . . . ?
O12 C77 C79 F38 178.0(5) . . . . ?
O12 C77 C79 F40 -62.4(5) . . . . ?
O12 C77 C79 F42 56.8(6) . . . . ?
O12 C77 C39A F68A -38.2(10) . . . . ?
O12 C77 C39A F72A -161.6(7) . . . . ?
O12 C77 C39A F70A 78.8(11) . . . . ?
O12 C77 C110 F75 76(3) . . . . ?
O12 C77 C110 F73 -169(3) . . . . ?
O12 C77 C110 F74 -39(4) . . . . ?
O3 Al1 O8 C9 45.5(6) . . . . ?
O3 Al1 O10 C19 126.7(5) . . . . ?
O3 Al1 O12 C77 32.8(10) . . . . ?
O3 C81 C83 F56 -26.8(5) . . . . ?
O3 C81 C83 F58 -146.9(4) . . . . ?
O3 C81 C83 F60 93.2(4) . . . . ?
O3 C81 C21 F62 -55.8(4) . . . . ?
O3 C81 C21 F64 63.1(4) . . . . ?
O3 C81 C21 F66 -176.2(3) . . . . ?
O3 C81 C41A F50A -43.1(10) . . . . ?
O3 C81 C41A F52A -165.7(8) . . . . ?
O3 C81 C41A F54A 71.6(8) . . . . ?
C73 C9 C37 F8 76.2(8) . . . . ?
C73 C9 C37 F10 -43.3(9) . . . . ?
C73 C9 C37 F12 -162.1(6) . . . . ?
C73 C9 C75 F14 -43.0(8) . . . . ?
C73 C9 C75 F16 76.5(10) . . . . ?
C73 C9 C75 F18 -164.3(8) . . . . ?
C37 C9 C73 F1 -165.6(7) . . . . ?
C37 C9 C73 F4 -47.6(8) . . . . ?
C37 C9 C73 F6 70.5(8) . . . . ?
C37 C9 C75 F14 -160.5(6) . . . . ?
C37 C9 C75 F16 -41.0(10) . . . . ?
C37 C9 C75 F18 78.2(9) . . . . ?
C75 C9 C73 F1 78.6(7) . . . . ?
C75 C9 C73 F4 -163.4(7) . . . . ?
C75 C9 C73 F6 -45.3(9) . . . . ?
C75 C9 C37 F8 -165.9(8) . . . . ?
C75 C9 C37 F10 74.7(8) . . . . ?
C75 C9 C37 F12 -44.2(8) . . . . ?
C39 C77 C79 F38 89.8(6) . . . . ?
C39 C77 C79 F40 -150.6(6) . . . . ?
C39 C77 C79 F42 -31.5(6) . . . . ?
C39 C77 C5 F44 -43(2) . . . . ?
C39 C77 C5 F46 -168.4(15) . . . . ?
C39 C77 C5 F48 66(2) . . . . ?
C39 C77 O13 Al1 69.6(9) . . . . ?
C79 C77 C39 F68 75.9(9) . . . . ?
C79 C77 C39 F70 -151.4(9) . . . . ?
C79 C77 C39 F72 -37.9(9) . . . . ?
C79 C77 C5 F44 82.0(19) . . . . ?
C79 C77 C5 F46 -44(2) . . . . ?
C79 C77 C5 F48 -169.5(17) . . . . ?
C79 C77 C39A F68A 74.4(9) . . . . ?
C79 C77 C39A F72A -49.1(7) . . . . ?
C79 C77 C39A F70A -168.7(10) . . . . ?
C79 C77 O13 Al1 -54.8(8) . . . . ?
C79 C77 C110 F75 -48(2) . . . . ?
C79 C77 C110 F73 68(4) . . . . ?
C79 C77 C110 F74 -162(2) . . . . ?
C5 C77 C39 F68 -162.9(13) . . . . ?
C5 C77 C39 F70 -30.2(15) . . . . ?
C5 C77 C39 F72 83.2(14) . . . . ?
C5 C77 C79 F38 -36.8(13) . . . . ?
C5 C77 C79 F40 82.8(13) . . . . ?
C5 C77 C79 F42 -158.1(13) . . . . ?
C5 C77 O13 Al1 -167.9(14) . . . . ?
C83 C81 C21 F62 -162.2(3) . . . . ?
C83 C81 C21 F64 -43.3(4) . . . . ?
C83 C81 C21 F66 77.4(3) . . . . ?
C83 C81 C41 F54 -167.7(8) . . . . ?
C83 C81 C41 F52 -45.8(8) . . . . ?
C83 C81 C41 F50 79.7(10) . . . . ?
C83 C81 C41A F50A 78.5(9) . . . . ?
C83 C81 C41A F52A -44.1(11) . . . . ?
C83 C81 C41A F54A -166.8(6) . . . . ?
C83 C81 O14 Al1 104.7(6) . . . . ?
C21 C81 C83 F56 76.5(3) . . . . ?
C21 C81 C83 F58 -43.5(4) . . . . ?
C21 C81 C83 F60 -163.5(3) . . . . ?
C21 C81 C41 F54 -53.4(10) . . . . ?
C21 C81 C41 F52 68.6(8) . . . . ?
C21 C81 C41 F50 -166.0(8) . . . . ?
C21 C81 C41A F50A -153.2(6) . . . . ?
C21 C81 C41A F52A 84.2(10) . . . . ?
C21 C81 C41A F54A -38.5(9) . . . . ?
C21 C81 O14 Al1 -26.5(8) . . . . ?
C85 C19 C43 F26 -46.8(8) . . . . ?
C85 C19 C43 F28 81.9(5) . . . . ?
C85 C19 C43 F30 -160.5(5) . . . . ?
C85 C19 C87 F32 77.1(9) . . . . ?
C85 C19 C87 F34 -38.8(7) . . . . ?
C85 C19 C87 F36 -171.2(6) . . . . ?
C43 C19 C85 F20 77.1(10) . . . . ?
C43 C19 C85 F22 -47.0(6) . . . . ?
C43 C19 C85 F24 -168.8(5) . . . . ?
C43 C19 C87 F32 -39.7(9) . . . . ?
C43 C19 C87 F34 -155.6(5) . . . . ?
C43 C19 C87 F36 72.1(7) . . . . ?
C87 C19 C85 F20 -42.4(10) . . . . ?
C87 C19 C85 F22 -166.4(5) . . . . ?
C87 C19 C85 F24 71.8(7) . . . . ?
C87 C19 C43 F26 72.0(8) . . . . ?
C87 C19 C43 F28 -159.4(5) . . . . ?
C87 C19 C43 F30 -41.7(6) . . . . ?
C11 C19 C89 F22 31.3(8) . . . . ?
C11 C19 C89 F28 171.5(7) . . . . ?
C11 C19 C89 F76 -82.3(13) . . . . ?
C11 C19 C45 F30 157.8(7) . . . . ?
C11 C19 C45 F36 -76.6(9) . . . . ?
C11 C19 C45 F78 44.5(12) . . . . ?
C89 C19 C11 F24 -67.8(11) . . . . ?
C89 C19 C11 F34 164.6(6) . . . . ?
C89 C19 C11 F77 42.7(15) . . . . ?
C89 C19 C45 F30 34.5(8) . . . . ?
C89 C19 C45 F36 160.1(8) . . . . ?
C89 C19 C45 F78 -78.8(11) . . . . ?
C45 C19 C11 F24 169.1(9) . . . . ?
C45 C19 C11 F34 41.5(8) . . . . ?
C45 C19 C11 F77 -80.4(15) . . . . ?
C45 C19 C89 F22 152.8(6) . . . . ?
C45 C19 C89 F28 -67.0(9) . . . . ?
C45 C19 C89 F76 39.1(14) . . . . ?
Al2 O7 C91 C23 174.8(3) . . . . ?
Al2 O7 C91 C93 -66.0(5) . . . . ?
Al2 O7 C91 C47 54.9(5) . . . . ?
Al2 O2 C95 C3 -48.3(5) . . . . ?
Al2 O2 C95 C97 72.3(5) . . . . ?
Al2 O2 C95 C49 -169.3(3) . . . . ?
Al2 O9 C25 C51 160.6(6) . . . . ?
Al2 O9 C25 C99 -82.6(7) . . . . ?
Al2 O9 C25 C101 33.3(8) . . . . ?
Al2 O9 C25 C51A 178.9(6) . . . . ?
Al2 O9 C25 C99A -51.2(10) . . . . ?
Al2 O9 C25 C108 66.6(8) . . . . ?
Al2 O5 C103 C13 -27.8(8) . . . . ?
Al2 O5 C103 C105 92.8(6) . . . . ?
Al2 O5 C103 C53 -149.8(5) . . . . ?
Al2 O5 C103 C13A -62.8(10) . . . . ?
Al2 O5 C103 C109 51.4(8) . . . . ?
Al2 O5 C103 C53A 169.6(9) . . . . ?
Al2 O2A C95A F47A -165(8) . . . . ?
Al2 O2A C95A C3A 160(10) . . . . ?
Al2 O2A C95A C97A -87(11) . . . . ?
Al2 O2A C95A C49A 36(13) . . . . ?
Al2 O2A C3A F45A -68(7) . . . . ?
Al2 O2A C3A F23A 50(7) . . . . ?
Al2 O2A C3A F47A 159(6) . . . . ?
Al2 O2A C3A C95A -163(8) . . . . ?
Al2 O7A C91A C23A 70(7) . . . . ?
Al2 O7A C91A C93A -174(6) . . . . ?
Al2 O7A C91A C47A -45(7) . . . . ?
O7 Al2 O2 C95 -162.6(4) . . . . ?
O7 Al2 O9 C25 -78.2(5) . . . . ?
O7 Al2 O5 C103 -35.8(5) . . . . ?
O7 C91 C23 F9 -45.7(4) . . . . ?
O7 C91 C23 F37 73.6(4) . . . . ?
O7 C91 C23 F19 -166.0(3) . . . . ?
O7 C91 C93 F39 -40.3(4) . . . . ?
O7 C91 C93 F5 -160.9(3) . . . . ?
O7 C91 C93 F41 79.6(4) . . . . ?
O7 C91 C47 F21 70.7(3) . . . . ?
O7 C91 C47 F43 -46.7(4) . . . . ?
O7 C91 C47 F11 -167.9(3) . . . . ?
O2 Al2 O7 C91 33.7(4) . . . . ?
O2 Al2 O9 C25 165.4(5) . . . . ?
O2 Al2 O5 C103 81.3(5) . . . . ?
O2 C95 C3 F45 -74.7(4) . . . . ?
O2 C95 C3 F23 45.7(4) . . . . ?
O2 C95 C3 F47 167.9(3) . . . . ?
O2 C95 C97 F3 -77.7(3) . . . . ?
O2 C95 C97 F49 164.3(3) . . . . ?
O2 C95 C97 F25 41.1(4) . . . . ?
O2 C95 C49 F51 162.5(3) . . . . ?
O2 C95 C49 F13 -79.1(4) . . . . ?
O2 C95 C49 F53 40.6(5) . . . . ?
O9 Al2 O7 C91 -84.0(4) . . . . ?
O9 Al2 O2 C95 -41.3(4) . . . . ?
O9 Al2 O5 C103 -158.3(5) . . . . ?
O9 Al2 O2A C95A 84(11) . . . . ?
O9 Al2 O2A C3A -129(6) . . . . ?
O9 Al2 O7A C91A 37(7) . . . . ?
O9 C25 C51 F27 -169.6(10) . . . . ?
O9 C25 C51 F7 -32.4(13) . . . . ?
O9 C25 C51 F15 79.0(7) . . . . ?
O9 C25 C99 F59 -169.0(8) . . . . ?
O9 C25 C99 F61 -31.5(10) . . . . ?
O9 C25 C99 F57 79.6(7) . . . . ?
O9 C25 C101 F29 -168.0(8) . . . . ?
O9 C25 C101 F31 -26.6(11) . . . . ?
O9 C25 C101 F55 84.5(6) . . . . ?
O9 C25 C51A F27A -163.3(11) . . . . ?
O9 C25 C51A F7A -34.8(12) . . . . ?
O9 C25 C51A F15A 85.6(8) . . . . ?
O9 C25 C99A F59A -158.6(12) . . . . ?
O9 C25 C99A F61A -42.4(13) . . . . ?
O9 C25 C99A F57A 77.2(10) . . . . ?
O9 C25 C108 F29A -161.6(9) . . . . ?
O9 C25 C108 F31A -44.0(10) . . . . ?
O9 C25 C108 F55A 78.7(7) . . . . ?
O5 Al2 O7 C91 156.6(4) . . . . ?
O5 Al2 O2 C95 79.3(4) . . . . ?
O5 Al2 O9 C25 40.7(5) . . . . ?
O5 Al2 O2A C95A -166(10) . . . . ?
O5 Al2 O2A C3A -18(7) . . . . ?
O5 Al2 O7A C91A -102(6) . . . . ?
O5 C103 C13 F63 76.9(8) . . . . ?
O5 C103 C13 F2 -160.6(9) . . . . ?
O5 C103 C13 F65 -42.6(9) . . . . ?
O5 C103 C105 F33 -49.2(7) . . . . ?
O5 C103 C105 F67 -164.4(7) . . . . ?
O5 C103 C105 F17 72.4(8) . . . . ?
O5 C103 C53 F69 -45.7(7) . . . . ?
O5 C103 C53 F35 -168.5(8) . . . . ?
O5 C103 C53 F71 77.7(7) . . . . ?
O5 C103 C13A F63A 43.8(17) . . . . ?
O5 C103 C13A F2A 169.2(18) . . . . ?
O5 C103 C13A F65A -74.5(13) . . . . ?
O5 C103 C109 F33A -75.7(12) . . . . ?
O5 C103 C109 F67A 164.7(12) . . . . ?
O5 C103 C109 F17A 47.5(14) . . . . ?
O5 C103 C53A F69A -80.4(15) . . . . ?
O5 C103 C53A F35A 162.1(16) . . . . ?
O5 C103 C53A F71A 56.0(15) . . . . ?
C23 C91 C93 F39 77.5(4) . . . . ?
C23 C91 C93 F5 -43.0(4) . . . . ?
C23 C91 C93 F41 -162.6(3) . . . . ?
C23 C91 C47 F21 -47.5(4) . . . . ?
C23 C91 C47 F43 -165.0(3) . . . . ?
C23 C91 C47 F11 73.8(4) . . . . ?
C93 C91 C23 F9 -166.2(3) . . . . ?
C93 C91 C23 F37 -46.8(4) . . . . ?
C93 C91 C23 F19 73.6(4) . . . . ?
C93 C91 C47 F21 -166.7(3) . . . . ?
C93 C91 C47 F43 75.8(4) . . . . ?
C93 C91 C47 F11 -45.4(4) . . . . ?
C47 C91 C23 F9 75.1(4) . . . . ?
C47 C91 C23 F37 -165.5(3) . . . . ?
C47 C91 C23 F19 -45.1(4) . . . . ?
C47 C91 C93 F39 -162.9(3) . . . . ?
C47 C91 C93 F5 76.5(4) . . . . ?
C47 C91 C93 F41 -43.0(4) . . . . ?
C3 C95 C97 F3 43.2(4) . . . . ?
C3 C95 C97 F49 -74.9(4) . . . . ?
C3 C95 C97 F25 162.0(3) . . . . ?
C3 C95 C49 F51 42.0(5) . . . . ?
C3 C95 C49 F13 160.4(3) . . . . ?
C3 C95 C49 F53 -79.9(4) . . . . ?
C97 C95 C3 F45 164.6(3) . . . . ?
C97 C95 C3 F23 -75.1(4) . . . . ?
C97 C95 C3 F47 47.1(4) . . . . ?
C97 C95 C49 F51 -78.6(4) . . . . ?
C97 C95 C49 F13 39.9(4) . . . . ?
C97 C95 C49 F53 159.6(3) . . . . ?
C49 C95 C3 F45 44.5(5) . . . . ?
C49 C95 C3 F23 164.9(3) . . . . ?
C49 C95 C3 F47 -72.9(4) . . . . ?
C49 C95 C97 F3 164.6(3) . . . . ?
C49 C95 C97 F49 46.5(4) . . . . ?
C49 C95 C97 F25 -76.6(4) . . . . ?
C13 C103 C105 F33 73.7(7) . . . . ?
C13 C103 C105 F67 -41.5(8) . . . . ?
C13 C103 C105 F17 -164.7(7) . . . . ?
C13 C103 C53 F69 -168.6(7) . . . . ?
C13 C103 C53 F35 68.6(10) . . . . ?
C13 C103 C53 F71 -45.2(8) . . . . ?
C105 C103 C13 F63 -43.9(8) . . . . ?
C105 C103 C13 F2 78.6(11) . . . . ?
C105 C103 C13 F65 -163.4(8) . . . . ?
C105 C103 C53 F69 71.7(7) . . . . ?
C105 C103 C53 F35 -51.0(10) . . . . ?
C105 C103 C53 F71 -164.8(6) . . . . ?
C53 C103 C13 F63 -163.7(6) . . . . ?
C53 C103 C13 F2 -41.2(12) . . . . ?
C53 C103 C13 F65 76.8(9) . . . . ?
C53 C103 C105 F33 -165.1(7) . . . . ?
C53 C103 C105 F67 79.7(8) . . . . ?
C53 C103 C105 F17 -43.5(8) . . . . ?
P2 Co1 C1 Co4 -7.96(11) . . . . ?
P2 Co1 C1 C4 163.5(3) . . . . ?
P2 Co4 C1 Co1 7.98(11) . . . . ?
P2 Co4 C1 C4 -163.7(3) . . . . ?
C73A C9 C37A F8A 44.1(13) . . . . ?
C73A C9 C37A F10A -72.3(14) . . . . ?
C73A C9 C37A F12A 169.4(15) . . . . ?
C73A C9 C75A F14A -75.9(15) . . . . ?
C73A C9 C75A F16A 42.5(18) . . . . ?
C73A C9 C75A F18A 166.8(11) . . . . ?
C37A C9 C73A F1A 165.6(11) . . . . ?
C37A C9 C73A F4A -79.9(14) . . . . ?
C37A C9 C73A F6A 44.2(15) . . . . ?
C37A C9 C75A F14A 162.6(14) . . . . ?
C37A C9 C75A F16A -79.0(18) . . . . ?
C37A C9 C75A F18A 45.3(14) . . . . ?
C75A C9 C73A F1A 40.9(13) . . . . ?
C75A C9 C73A F4A 155.3(13) . . . . ?
C75A C9 C73A F6A -80.5(14) . . . . ?
C75A C9 C37A F8A 163.8(11) . . . . ?
C75A C9 C37A F10A 47.4(15) . . . . ?
C75A C9 C37A F12A -70.8(17) . . . . ?
C41 C81 C83 F56 -172.0(5) . . . . ?
C41 C81 C83 F58 68.0(6) . . . . ?
C41 C81 C83 F60 -52.0(6) . . . . ?
C41 C81 C21 F62 90.0(7) . . . . ?
C41 C81 C21 F64 -151.1(7) . . . . ?
C41 C81 C21 F66 -30.3(7) . . . . ?
C41 C81 O14 Al1 -146.8(7) . . . . ?
C41A C81 C83 F56 -154.6(5) . . . . ?
C41A C81 C83 F58 85.4(6) . . . . ?
C41A C81 C83 F60 -34.6(6) . . . . ?
C41A C81 C21 F62 65.0(7) . . . . ?
C41A C81 C21 F64 -176.1(6) . . . . ?
C41A C81 C21 F66 -55.4(6) . . . . ?
C39A C77 C79 F38 65.7(6) . . . . ?
C39A C77 C79 F40 -174.7(5) . . . . ?
C39A C77 C79 F42 -55.5(6) . . . . ?
C39A C77 C110 F75 -161.6(16) . . . . ?
C39A C77 C110 F73 -46(4) . . . . ?
C39A C77 C110 F74 84(3) . . . . ?
C15A C55 C7 Co3 139.6(11) . . . . ?
C15A C55 C7 C57 -163.2(11) . . . . ?
C15A C55 C7 C2 6.0(12) . . . . ?
C15A C55 C59 Co3 -131.1(8) . . . . ?
C15A C55 C59 C29 168.9(8) . . . . ?
C51 C25 C99 F59 -51.3(11) . . . . ?
C51 C25 C99 F61 86.2(9) . . . . ?
C51 C25 C99 F57 -162.7(7) . . . . ?
C51 C25 C101 F29 67.9(11) . . . . ?
C51 C25 C101 F31 -150.7(10) . . . . ?
C51 C25 C101 F55 -39.6(8) . . . . ?
C99 C25 C51 F27 72.9(13) . . . . ?
C99 C25 C51 F7 -149.9(11) . . . . ?
C99 C25 C51 F15 -38.5(8) . . . . ?
C99 C25 C101 F29 -50.3(10) . . . . ?
C99 C25 C101 F31 91.1(10) . . . . ?
C99 C25 C101 F55 -157.8(6) . . . . ?
C101 C25 C51 F27 -44.1(13) . . . . ?
C101 C25 C51 F7 93.1(11) . . . . ?
C101 C25 C51 F15 -155.6(6) . . . . ?
C101 C25 C99 F59 71.5(10) . . . . ?
C101 C25 C99 F61 -151.0(8) . . . . ?
C101 C25 C99 F57 -39.9(8) . . . . ?
C51A C25 C99A F59A -30.4(17) . . . . ?
C51A C25 C99A F61A 85.7(11) . . . . ?
C51A C25 C99A F57A -154.7(8) . . . . ?
C51A C25 C108 F29A 82.0(12) . . . . ?
C51A C25 C108 F31A -160.4(10) . . . . ?
C51A C25 C108 F55A -37.7(9) . . . . ?
C99A C25 C51A F27A 65.4(14) . . . . ?
C99A C25 C51A F7A -166.1(11) . . . . ?
C99A C25 C51A F15A -45.7(12) . . . . ?
C99A C25 C108 F29A -37.2(12) . . . . ?
C99A C25 C108 F31A 80.4(11) . . . . ?
C99A C25 C108 F55A -156.9(8) . . . . ?
C108 C25 C51A F27A -48.2(13) . . . . ?
C108 C25 C51A F7A 80.3(12) . . . . ?
C108 C25 C51A F15A -159.3(8) . . . . ?
C108 C25 C99A F59A 82.2(15) . . . . ?
C108 C25 C99A F61A -161.7(10) . . . . ?
C108 C25 C99A F57A -42.1(10) . . . . ?
C13A C103 C109 F33A 42.7(14) . . . . ?
C13A C103 C109 F67A -76.9(14) . . . . ?
C13A C103 C109 F17A 165.9(13) . . . . ?
C13A C103 C53A F69A 154.6(14) . . . . ?
C13A C103 C53A F35A 37(2) . . . . ?
C13A C103 C53A F71A -69.0(16) . . . . ?
C109 C103 C13A F63A -74.7(16) . . . . ?
C109 C103 C13A F2A 51(2) . . . . ?
C109 C103 C13A F65A 167.0(12) . . . . ?
C109 C103 C53A F69A 39.8(16) . . . . ?
C109 C103 C53A F35A -77.7(19) . . . . ?
C109 C103 C53A F71A 176.2(13) . . . . ?
C53A C103 C13A F63A 168.5(15) . . . . ?
C53A C103 C13A F2A -66(2) . . . . ?
C53A C103 C13A F65A 50.2(15) . . . . ?
C53A C103 C109 F33A 164.7(12) . . . . ?
C53A C103 C109 F67A 45.0(15) . . . . ?
C53A C103 C109 F17A -72.1(15) . . . . ?
O13 Al1 O8 C9 -50.7(5) . . . . ?
O13 Al1 O10 C19 -140.9(5) . . . . ?
O13 Al1 O14 C81 -41.2(7) . . . . ?
O13 C77 C39 F68 -48.6(10) . . . . ?
O13 C77 C39 F70 84.1(9) . . . . ?
O13 C77 C39 F72 -162.4(7) . . . . ?
O13 C77 C79 F38 -148.1(4) . . . . ?
O13 C77 C79 F40 -28.5(5) . . . . ?
O13 C77 C79 F42 90.6(5) . . . . ?
O13 C77 C5 F44 -160.0(15) . . . . ?
O13 C77 C5 F46 74(2) . . . . ?
O13 C77 C5 F48 -52(2) . . . . ?
C110 C77 C79 F38 -51.2(18) . . . . ?
C110 C77 C79 F40 68.4(18) . . . . ?
C110 C77 C79 F42 -172.4(17) . . . . ?
C110 C77 C39A F68A -168.9(19) . . . . ?
C110 C77 C39A F72A 67.7(19) . . . . ?
C110 C77 C39A F70A -52(2) . . . . ?
O14 Al1 O8 C9 65.7(5) . . . . ?
O14 Al1 O10 C19 99.7(5) . . . . ?
O14 Al1 O13 C77 159.2(7) . . . . ?
O14 C81 C83 F56 -60.0(5) . . . . ?
O14 C81 C83 F58 -180.0(4) . . . . ?
O14 C81 C83 F60 60.0(5) . . . . ?
O14 C81 C21 F62 -30.2(5) . . . . ?
O14 C81 C21 F64 88.7(5) . . . . ?
O14 C81 C21 F66 -150.6(4) . . . . ?
O14 C81 C41 F54 75.9(8) . . . . ?
O14 C81 C41 F52 -162.2(7) . . . . ?
O14 C81 C41 F50 -36.7(11) . . . . ?
C88A C78 C80 Co2 -118.1(13) . . . . ?
C88A C78 C80 C82 -176.6(12) . . . . ?
C88A C78 C80 C96 9.2(13) . . . . ?
C88A C78 C86 Co2 116.1(12) . . . . ?
C88A C78 C86 C84 177.4(12) . . . . ?
F47A C95A C3A F45A 113(4) . . . . ?
F47A C95A C3A F23A -99(4) . . . . ?
F47A C95A C3A O2A -140(4) . . . . ?
F47A C95A C97A F3A 70(3) . . . . ?
F47A C95A C97A F49A -50(3) . . . . ?
F47A C95A C97A F25A -166(3) . . . . ?
F47A C95A C49A F51A -13(4) . . . . ?
F47A C95A C49A F13A 98(3) . . . . ?
F47A C95A C49A F53A -160(3) . . . . ?
O2A Al2 O9 C25 144.0(19) . . . . ?
O2A Al2 O5 C103 98.6(19) . . . . ?
O2A Al2 O7A C91A 149(6) . . . . ?
O2A C95A C3A F45A -107(4) . . . . ?
O2A C95A C3A F23A 41(5) . . . . ?
O2A C95A C3A F47A 140(4) . . . . ?
O2A C95A C97A F3A -51(4) . . . . ?
O2A C95A C97A F49A -171(4) . . . . ?
O2A C95A C97A F25A 74(4) . . . . ?
O2A C95A C49A F51A 148(5) . . . . ?
O2A C95A C49A F13A -101(5) . . . . ?
O2A C95A C49A F53A 1(6) . . . . ?
C95A F47A C3A F45A -107(4) . . . . ?
C95A F47A C3A F23A 119(4) . . . . ?
C95A F47A C3A O2A 25(3) . . . . ?
C95A O2A C3A F45A 95(4) . . . . ?
C95A O2A C3A F23A -147(4) . . . . ?
C95A O2A C3A F47A -37(4) . . . . ?
C3A F47A C95A O2A -48(5) . . . . ?
C3A F47A C95A C97A -139(3) . . . . ?
C3A F47A C95A C49A 114(3) . . . . ?
C3A O2A C95A F47A 35(3) . . . . ?
C3A O2A C95A C97A 113(3) . . . . ?
C3A O2A C95A C49A -124(4) . . . . ?
C3A C95A C97A F3A 37(6) . . . . ?
C3A C95A C97A F49A -84(5) . . . . ?
C3A C95A C97A F25A 161(4) . . . . ?
C3A C95A C49A F51A 41(6) . . . . ?
C3A C95A C49A F13A 151(5) . . . . ?
C3A C95A C49A F53A -107(5) . . . . ?
C97A C95A C3A F45A 158(4) . . . . ?
C97A C95A C3A F23A -55(6) . . . . ?
C97A C95A C3A F47A 45(4) . . . . ?
C97A C95A C3A O2A -96(5) . . . . ?
C97A C95A C49A F51A -95(5) . . . . ?
C97A C95A C49A F13A 16(5) . . . . ?
C97A C95A C49A F53A 118(5) . . . . ?
C49A C95A C3A F45A 23(6) . . . . ?
C49A C95A C3A F23A 171(4) . . . . ?
C49A C95A C3A F47A -90(5) . . . . ?
C49A C95A C3A O2A 130(7) . . . . ?
C49A C95A C97A F3A 175(4) . . . . ?
C49A C95A C97A F49A 55(5) . . . . ?
C49A C95A C97A F25A -61(5) . . . . ?
O7A Al2 O9 C25 -100.3(19) . . . . ?
O7A Al2 O5 C103 -14.2(15) . . . . ?
O7A Al2 O2A C95A -45(11) . . . . ?
O7A Al2 O2A C3A 103(6) . . . . ?
O7A C91A C23A F9A -47(3) . . . . ?
O7A C91A C23A F37A 74(3) . . . . ?
O7A C91A C23A F19A -165(3) . . . . ?
O7A C91A C93A F39A -40(4) . . . . ?
O7A C91A C93A F5A -155(3) . . . . ?
O7A C91A C93A F41A 79(4) . . . . ?
O7A C91A C47A F21A 92(3) . . . . ?
O7A C91A C47A F43A -23(3) . . . . ?
O7A C91A C47A F11A -149(3) . . . . ?
C23A C91A C93A F39A 77(3) . . . . ?
C23A C91A C93A F5A -38(3) . . . . ?
C23A C91A C93A F41A -164(3) . . . . ?
C23A C91A C47A F21A -25(3) . . . . ?
C23A C91A C47A F43A -139(3) . . . . ?
C23A C91A C47A F11A 95(3) . . . . ?
C93A C91A C23A F9A -165(3) . . . . ?
C93A C91A C23A F37A -44(3) . . . . ?
C93A C91A C23A F19A 77(3) . . . . ?
C93A C91A C47A F21A -145(3) . . . . ?
C93A C91A C47A F43A 100(3) . . . . ?
C93A C91A C47A F11A -26(3) . . . . ?
C47A C91A C23A F9A 68(3) . . . . ?
C47A C91A C23A F37A -171(3) . . . . ?
C47A C91A C23A F19A -50(3) . . . . ?
C47A C91A C93A F39A -162(3) . . . . ?
C47A C91A C93A F5A 83(3) . . . . ?
C47A C91A C93A F41A -43(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 500Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2], 1[CH2Cl2] per Asymmetric Unit 
which account for 126 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 154.6 40.0 '1 CH2Cl2'
2 0.000 0.500 1.000 345.0 81.9 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 1 14 0.0431 4.0001 1.0001 14.0003 0.1200 -1.0002 0.0653
2 13 7 0.1035 2.0001 13.0001 7.0004 0.9148 -0.2036 0.3825
-1 -13 -2 0.0884 -1.0001 -13.0001 -2.0003 -0.9105 -0.1505 -0.3302
-3 6 -10 0.0396 -3.0001 6.0000 -10.0000 0.3688 0.8775 0.1543

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
