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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ax1802w_sq
_database_code_depnum_ccdc_archive 'CCDC 1972329'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H104 B2 Cl2 Co2 F10 O12 P6'
_chemical_formula_weight         2023.98

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'
B B 0.0090 0.0039 '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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   26.2086(8)
_cell_length_b                   27.5599(8)
_cell_length_c                   28.9629(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20920.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9039
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      66.67

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             8384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            140227
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.782
_diffrn_reflns_theta_max         66.793
_diffrn_reflns_theta_full        66.793
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18493
_reflns_number_gt                16775
_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.
 
 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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+35.3704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18493
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.022
_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
B1A B 0.13202(5) 0.92100(4) 0.28554(5) 0.0374(11) Uani 0.618(3) 1 d G . P A 1
F3A F 0.16749(4) 0.91941(4) 0.25027(4) 0.0481(3) Uani 0.618(3) 1 d G . P A 1
F4A F 0.13344(6) 0.87796(5) 0.30996(5) 0.0481(3) Uani 0.618(3) 1 d G . P A 1
F5A F 0.14330(8) 0.95913(5) 0.31478(5) 0.0481(3) Uani 0.618(3) 1 d G . P A 1
F6A F 0.08387(5) 0.92750(7) 0.26713(4) 0.0481(3) Uani 0.618(3) 1 d G . P A 1
B1B B 0.14268(5) 0.92444(4) 0.27809(4) 0.0374(11) Uani 0.382(3) 1 d G . P A 2
F3B F 0.17082(4) 0.91607(5) 0.23846(4) 0.0481(3) Uani 0.382(3) 1 d G . P A 2
F4B F 0.12770(6) 0.88057(4) 0.29697(5) 0.0481(3) Uani 0.382(3) 1 d G . P A 2
F5B F 0.17224(7) 0.94949(6) 0.30970(5) 0.0481(3) Uani 0.382(3) 1 d G . P A 2
F6B F 0.09994(7) 0.95163(6) 0.26724(4) 0.0481(3) Uani 0.382(3) 1 d G . P A 2
B2A B 0.14196(7) 0.92639(5) 0.03775(5) 0.0611(13) Uani 0.537(3) 1 d G . P B 1
F7A F 0.18054(8) 0.92468(7) 0.00459(6) 0.0779(5) Uani 0.537(3) 1 d G . P B 1
F8A F 0.11380(9) 0.88345(7) 0.03626(5) 0.0779(5) Uani 0.537(3) 1 d G . P B 1
F9A F 0.16361(6) 0.93176(5) 0.08147(4) 0.0779(5) Uani 0.537(3) 1 d G . P B 1
F10A F 0.10987(9) 0.96566(7) 0.02870(5) 0.0779(5) Uani 0.537(3) 1 d G . P B 1
B2B B 0.14307(7) 0.92536(5) 0.03389(5) 0.0611(13) Uani 0.463(3) 1 d G . P B 2
F7B F 0.19193(8) 0.92938(7) 0.01592(5) 0.0779(5) Uani 0.463(3) 1 d G . P B 2
F8B F 0.12755(10) 0.87730(6) 0.03211(5) 0.0779(5) Uani 0.463(3) 1 d G . P B 2
F9B F 0.14297(6) 0.94109(5) 0.07936(4) 0.0779(5) Uani 0.463(3) 1 d G . P B 2
F10B F 0.10985(9) 0.95368(7) 0.00816(6) 0.0779(5) Uani 0.463(3) 1 d G . P B 2
C1 C 0.34233(7) 0.61316(6) 0.27420(5) 0.0258(6) Uani 1 1 d G . . . .
C2 C 0.32650(8) 0.65300(5) 0.29991(6) 0.0304(6) Uani 1 1 d G . . . .
H2 H 0.3295 0.6848 0.2874 0.037 Uiso 1 1 calc R U . . .
C3 C 0.30634(8) 0.64636(5) 0.34384(6) 0.0352(7) Uani 1 1 d G . . . .
H3 H 0.2955 0.6736 0.3614 0.042 Uiso 1 1 calc R U . . .
C4 C 0.30200(8) 0.59989(6) 0.36207(5) 0.0323(6) Uani 1 1 d G . . . .
C5 C 0.31784(8) 0.56005(5) 0.33636(6) 0.0312(6) Uani 1 1 d G . . . .
H5 H 0.3149 0.5283 0.3488 0.037 Uiso 1 1 calc R U . . .
C6 C 0.33800(8) 0.56669(5) 0.29243(5) 0.0284(6) Uani 1 1 d G . . . .
H6 H 0.3488 0.5395 0.2749 0.034 Uiso 1 1 calc R U . . .
C7 C 0.26711(18) 0.55003(14) 0.42210(13) 0.0549(10) Uani 1 1 d . . . . .
H7A H 0.2480 0.5315 0.3990 0.082 Uiso 1 1 calc R U . . .
H7B H 0.2465 0.5533 0.4502 0.082 Uiso 1 1 calc R U . . .
H7C H 0.2989 0.5330 0.4294 0.082 Uiso 1 1 calc R U . . .
C8 C 0.40564(6) 0.67476(6) 0.22105(6) 0.0278(6) Uani 1 1 d G . . . .
C9 C 0.44123(7) 0.67192(6) 0.25653(6) 0.0382(7) Uani 1 1 d G . . . .
H9 H 0.4410 0.6449 0.2769 0.046 Uiso 1 1 calc R U . . .
C10 C 0.47713(7) 0.70856(7) 0.26216(6) 0.0401(7) Uani 1 1 d G . . . .
H10 H 0.5015 0.7066 0.2864 0.048 Uiso 1 1 calc R U . . .
C11 C 0.47745(6) 0.74805(6) 0.23230(7) 0.0318(6) Uani 1 1 d G . . . .
C12 C 0.44187(7) 0.75089(6) 0.19682(6) 0.0332(6) Uani 1 1 d G . . . .
H12 H 0.4421 0.7779 0.1764 0.040 Uiso 1 1 calc R U . . .
C13 C 0.40596(6) 0.71424(6) 0.19119(5) 0.0308(6) Uani 1 1 d G . . . .
H13 H 0.3816 0.7162 0.1669 0.037 Uiso 1 1 calc R U . . .
C14 C 0.51853(14) 0.82139(13) 0.20817(14) 0.0493(9) Uani 1 1 d . . . . .
H14A H 0.5267 0.8076 0.1779 0.074 Uiso 1 1 calc R U . . .
H14B H 0.5459 0.8433 0.2178 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4864 0.8394 0.2062 0.074 Uiso 1 1 calc R U . . .
C15 C 0.24506(7) 0.54547(6) 0.22929(5) 0.0285(6) Uani 1 1 d G . . . .
C16 C 0.22196(8) 0.58423(5) 0.25179(6) 0.0312(6) Uani 1 1 d G . . . .
H16 H 0.2271 0.6164 0.2409 0.037 Uiso 1 1 calc R U . . .
C17 C 0.19137(8) 0.57593(6) 0.29019(6) 0.0370(7) Uani 1 1 d G . . . .
H17 H 0.1756 0.6024 0.3056 0.044 Uiso 1 1 calc R U . . .
C18 C 0.18388(8) 0.52888(7) 0.30610(6) 0.0404(7) Uani 1 1 d G . . . .
C19 C 0.20698(8) 0.49013(5) 0.28360(7) 0.0390(7) Uani 1 1 d G . . . .
H19 H 0.2019 0.4580 0.2945 0.047 Uiso 1 1 calc R U . . .
C20 C 0.23757(8) 0.49842(5) 0.24520(6) 0.0331(6) Uani 1 1 d G . . . .
H20 H 0.2534 0.4719 0.2298 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1382(2) 0.47796(19) 0.3577(2) 0.094(2) Uani 1 1 d . . . . .
H21A H 0.1235 0.4601 0.3316 0.142 Uiso 1 1 calc R U . . .
H21B H 0.1130 0.4803 0.3825 0.142 Uiso 1 1 calc R U . . .
H21C H 0.1685 0.4608 0.3690 0.142 Uiso 1 1 calc R U . . .
C36 C 0.39768(6) 0.65991(6) 0.08975(7) 0.0319(6) Uani 1 1 d G . . . .
C37 C 0.44877(7) 0.65481(6) 0.10168(7) 0.0373(7) Uani 1 1 d G . . . .
H37 H 0.4601 0.6261 0.1166 0.045 Uiso 1 1 calc R U . . .
C38 C 0.48321(5) 0.69171(8) 0.09171(8) 0.0422(8) Uani 1 1 d G . . . .
H38 H 0.5181 0.6882 0.0999 0.051 Uiso 1 1 calc R U . . .
C39 C 0.46657(6) 0.73370(7) 0.06982(8) 0.0405(7) Uani 1 1 d G . . . .
C40 C 0.41548(7) 0.73880(6) 0.05789(8) 0.0408(7) Uani 1 1 d G . . . .
H40 H 0.4041 0.7675 0.0429 0.049 Uiso 1 1 calc R U . . .
C41 C 0.38103(5) 0.70191(7) 0.06786(7) 0.0373(7) Uani 1 1 d G . . . .
H41 H 0.3461 0.7054 0.0597 0.045 Uiso 1 1 calc R U . . .
C42 C 0.48872(16) 0.80994(16) 0.03627(19) 0.0708(13) Uani 1 1 d . . . . .
H42A H 0.4745 0.7997 0.0065 0.106 Uiso 1 1 calc R U . . .
H42B H 0.5188 0.8303 0.0310 0.106 Uiso 1 1 calc R U . . .
H42C H 0.4630 0.8284 0.0534 0.106 Uiso 1 1 calc R U . . .
C43 C 0.40367(12) 0.57336(10) 0.19817(10) 0.0318(6) Uani 1 1 d . . . . .
H43A H 0.4361 0.5875 0.1870 0.038 Uiso 1 1 calc R U . . .
H43B H 0.4116 0.5553 0.2268 0.038 Uiso 1 1 calc R U . . .
C44 C 0.33339(12) 0.51412(11) 0.17489(11) 0.0341(7) Uani 1 1 d . . . . .
H44A H 0.3364 0.4995 0.2060 0.041 Uiso 1 1 calc R U . . .
H44B H 0.3260 0.4875 0.1529 0.041 Uiso 1 1 calc R U . . .
C45 C 0.38401(14) 0.55721(11) 0.11246(11) 0.0394(7) Uani 1 1 d . . . . .
H45A H 0.3692 0.5321 0.0920 0.047 Uiso 1 1 calc R U . . .
H45B H 0.4197 0.5625 0.1023 0.047 Uiso 1 1 calc R U . . .
C46 C 0.38549(13) 0.53643(11) 0.16198(10) 0.0348(7) Uani 1 1 d . . . . .
C47 C 0.42455(14) 0.49447(12) 0.16162(13) 0.0449(8) Uani 1 1 d . . . . .
H47A H 0.4588 0.5075 0.1563 0.067 Uiso 1 1 calc R U . . .
H47B H 0.4159 0.4716 0.1369 0.067 Uiso 1 1 calc R U . . .
H47C H 0.4237 0.4776 0.1914 0.067 Uiso 1 1 calc R U . . .
C48 C 0.16771(7) 0.72591(7) 0.27521(5) 0.0295(6) Uani 1 1 d G . . . .
C49 C 0.11540(6) 0.71783(8) 0.27717(6) 0.0387(7) Uani 1 1 d G . . . .
H49 H 0.0940 0.7290 0.2529 0.046 Uiso 1 1 calc R U . . .
C50 C 0.09441(5) 0.69334(8) 0.31457(7) 0.0435(8) Uani 1 1 d G . . . .
H50 H 0.0587 0.6878 0.3159 0.052 Uiso 1 1 calc R U . . .
C51 C 0.12572(7) 0.67693(8) 0.35002(6) 0.0407(8) Uani 1 1 d G . . . .
C52 C 0.17802(7) 0.68501(8) 0.34807(5) 0.0368(7) Uani 1 1 d G . . . .
H52 H 0.1994 0.6738 0.3723 0.044 Uiso 1 1 calc R U . . .
C53 C 0.19902(5) 0.70950(7) 0.31066(6) 0.0332(6) Uani 1 1 d G . . . .
H53 H 0.2348 0.7150 0.3093 0.040 Uiso 1 1 calc R U . . .
C54 C 0.13169(18) 0.6325(2) 0.42117(15) 0.0748(15) Uani 1 1 d . . . . .
H54A H 0.1568 0.6102 0.4077 0.112 Uiso 1 1 calc R U . . .
H54B H 0.1098 0.6147 0.4428 0.112 Uiso 1 1 calc R U . . .
H54C H 0.1495 0.6585 0.4377 0.112 Uiso 1 1 calc R U . . .
C55 C 0.25092(6) 0.78782(6) 0.25403(6) 0.0285(6) Uani 1 1 d G . . . .
C56 C 0.24216(5) 0.82544(7) 0.28500(6) 0.0322(6) Uani 1 1 d G . . . .
H56 H 0.2082 0.8356 0.2914 0.039 Uiso 1 1 calc R U . . .
C57 C 0.28302(7) 0.84822(6) 0.30659(6) 0.0338(7) Uani 1 1 d G . . . .
H57 H 0.2770 0.8739 0.3278 0.041 Uiso 1 1 calc R U . . .
C58 C 0.33264(6) 0.83338(7) 0.29721(6) 0.0355(7) Uani 1 1 d G . . . .
C59 C 0.34140(5) 0.79577(7) 0.26623(7) 0.0349(7) Uani 1 1 d G . . . .
H59 H 0.3753 0.7856 0.2598 0.042 Uiso 1 1 calc R U . . .
C60 C 0.30054(7) 0.77299(6) 0.24464(6) 0.0309(6) Uani 1 1 d G . . . .
H60 H 0.3065 0.7473 0.2235 0.037 Uiso 1 1 calc R U . . .
C61 C 0.42187(16) 0.84557(18) 0.30896(18) 0.0718(13) Uani 1 1 d . . . . .
H61A H 0.4277 0.8118 0.3180 0.108 Uiso 1 1 calc R U . . .
H61B H 0.4452 0.8667 0.3261 0.108 Uiso 1 1 calc R U . . .
H61C H 0.4281 0.8492 0.2758 0.108 Uiso 1 1 calc R U . . .
C62 C 0.09948(7) 0.66390(6) 0.15756(6) 0.0309(6) Uani 1 1 d G . . . .
C63 C 0.11454(6) 0.63882(7) 0.19690(6) 0.0333(6) Uani 1 1 d G . . . .
H63 H 0.1455 0.6471 0.2120 0.040 Uiso 1 1 calc R U . . .
C64 C 0.08426(7) 0.60160(7) 0.21418(6) 0.0389(7) Uani 1 1 d G . . . .
H64 H 0.0946 0.5845 0.2411 0.047 Uiso 1 1 calc R U . . .
C65 C 0.03892(7) 0.58947(7) 0.19211(7) 0.0404(7) Uani 1 1 d G . . . .
C66 C 0.02387(6) 0.61455(8) 0.15277(7) 0.0400(7) Uani 1 1 d G . . . .
H66 H -0.0071 0.6063 0.1377 0.048 Uiso 1 1 calc R U . . .
C67 C 0.05414(7) 0.65176(7) 0.13549(6) 0.0367(7) Uani 1 1 d G . . . .
H67 H 0.0439 0.6689 0.1086 0.044 Uiso 1 1 calc R U . . .
C68 C -0.02953(16) 0.53298(15) 0.18449(16) 0.0631(11) Uani 1 1 d . . . . .
H68A H -0.0557 0.5581 0.1813 0.095 Uiso 1 1 calc R U . . .
H68B H -0.0441 0.5048 0.2004 0.095 Uiso 1 1 calc R U . . .
H68C H -0.0175 0.5232 0.1538 0.095 Uiso 1 1 calc R U . . .
C69 C 0.12992(8) 0.70416(6) 0.07166(4) 0.0310(6) Uani 1 1 d G . . . .
C70 C 0.13328(8) 0.65691(6) 0.05516(6) 0.0337(6) Uani 1 1 d G . . . .
H70 H 0.1379 0.6307 0.0761 0.040 Uiso 1 1 calc R U . . .
C71 C 0.12986(8) 0.64794(5) 0.00803(6) 0.0374(7) Uani 1 1 d G . . . .
H71 H 0.1322 0.6156 -0.0032 0.045 Uiso 1 1 calc R U . . .
C72 C 0.12307(8) 0.68623(7) -0.02260(4) 0.0369(7) Uani 1 1 d G . . . .
C73 C 0.11971(8) 0.73349(6) -0.00610(5) 0.0372(7) Uani 1 1 d G . . . .
H73 H 0.1151 0.7597 -0.0270 0.045 Uiso 1 1 calc R U . . .
C74 C 0.12313(8) 0.74245(5) 0.04103(6) 0.0349(7) Uani 1 1 d G . . . .
H74 H 0.1208 0.7747 0.0523 0.042 Uiso 1 1 calc R U . . .
C75 C 0.12242(16) 0.71163(15) -0.10170(12) 0.0538(10) Uani 1 1 d . . . . .
H75A H 0.0915 0.7314 -0.0985 0.081 Uiso 1 1 calc R U . . .
H75B H 0.1236 0.6976 -0.1328 0.081 Uiso 1 1 calc R U . . .
H75C H 0.1526 0.7321 -0.0969 0.081 Uiso 1 1 calc R U . . .
C76 C 0.28016(6) 0.82559(6) 0.14171(6) 0.0286(6) Uani 1 1 d G . . . .
C77 C 0.32795(7) 0.81389(6) 0.12413(6) 0.0340(6) Uani 1 1 d G . . . .
H77 H 0.3316 0.7873 0.1035 0.041 Uiso 1 1 calc R U . . .
C78 C 0.37040(5) 0.84106(7) 0.13675(7) 0.0386(7) Uani 1 1 d G . . . .
H78 H 0.4031 0.8331 0.1247 0.046 Uiso 1 1 calc R U . . .
C79 C 0.36506(6) 0.87992(7) 0.16696(7) 0.0379(7) Uani 1 1 d G . . . .
C80 C 0.31727(7) 0.89161(6) 0.18455(7) 0.0371(7) Uani 1 1 d G . . . .
H80 H 0.3136 0.9182 0.2052 0.045 Uiso 1 1 calc R U . . .
C81 C 0.27482(6) 0.86445(7) 0.17192(7) 0.0343(7) Uani 1 1 d G . . . .
H81 H 0.2422 0.8724 0.1839 0.041 Uiso 1 1 calc R U . . .
C82 C 0.40572(17) 0.94356(15) 0.20917(15) 0.0606(11) Uani 1 1 d . . . . .
H82A H 0.3829 0.9683 0.1964 0.091 Uiso 1 1 calc R U . . .
H82B H 0.4397 0.9576 0.2138 0.091 Uiso 1 1 calc R U . . .
H82C H 0.3923 0.9322 0.2388 0.091 Uiso 1 1 calc R U . . .
C83 C 0.23829(8) 0.78109(6) 0.06215(4) 0.0286(6) Uani 1 1 d G . . . .
C84 C 0.23795(8) 0.82110(5) 0.03294(6) 0.0350(7) Uani 1 1 d G . . . .
H84 H 0.2306 0.8524 0.0449 0.042 Uiso 1 1 calc R U . . .
C85 C 0.24840(9) 0.81530(6) -0.01379(5) 0.0403(7) Uani 1 1 d G . . . .
H85 H 0.2482 0.8427 -0.0337 0.048 Uiso 1 1 calc R U . . .
C86 C 0.25919(9) 0.76948(7) -0.03131(4) 0.0378(7) Uani 1 1 d G . . . .
C87 C 0.25952(8) 0.72946(5) -0.00210(6) 0.0340(7) Uani 1 1 d G . . . .
H87 H 0.2669 0.6981 -0.0141 0.041 Uiso 1 1 calc R U . . .
C88 C 0.24907(8) 0.73526(5) 0.04463(5) 0.0305(6) Uani 1 1 d G . . . .
H88 H 0.2493 0.7079 0.0646 0.037 Uiso 1 1 calc R U . . .
C89 C 0.2790(2) 0.72131(16) -0.09687(13) 0.0759(16) Uani 1 1 d . . . . .
H89A H 0.3107 0.7085 -0.0835 0.114 Uiso 1 1 calc R U . . .
H89B H 0.2830 0.7244 -0.1304 0.114 Uiso 1 1 calc R U . . .
H89C H 0.2509 0.6991 -0.0900 0.114 Uiso 1 1 calc R U . . .
C90 C 0.15134(12) 0.80672(11) 0.21324(10) 0.0321(6) Uani 1 1 d . . . . .
H90A H 0.1221 0.8025 0.2345 0.039 Uiso 1 1 calc R U . . .
H90B H 0.1682 0.8376 0.2218 0.039 Uiso 1 1 calc R U . . .
C91 C 0.10015(11) 0.76766(11) 0.14821(10) 0.0320(6) Uani 1 1 d . . . . .
H91A H 0.0797 0.7764 0.1207 0.038 Uiso 1 1 calc R U . . .
H91B H 0.0759 0.7586 0.1729 0.038 Uiso 1 1 calc R U . . .
C92 C 0.17035(11) 0.82813(10) 0.12870(10) 0.0299(6) Uani 1 1 d . . . . .
H92A H 0.1827 0.8610 0.1370 0.036 Uiso 1 1 calc R U . . .
H92B H 0.1540 0.8306 0.0980 0.036 Uiso 1 1 calc R U . . .
C93 C 0.12930(11) 0.81315(11) 0.16401(9) 0.0293(6) Uani 1 1 d . . . . .
C94 C 0.09065(12) 0.85485(12) 0.16651(11) 0.0363(7) Uani 1 1 d . . . . .
H94A H 0.0780 0.8621 0.1354 0.054 Uiso 1 1 calc R U . . .
H94B H 0.1072 0.8837 0.1794 0.054 Uiso 1 1 calc R U . . .
H94C H 0.0620 0.8453 0.1863 0.054 Uiso 1 1 calc R U . . .
Co1 Co 0.29611(2) 0.63221(2) 0.16340(2) 0.02492(11) Uani 1 1 d . . . . .
Co2 Co 0.21786(2) 0.71635(2) 0.15726(2) 0.02450(11) Uani 1 1 d . . . . .
O1 O 0.27858(10) 0.59708(8) 0.40422(7) 0.0439(6) Uani 1 1 d . . . . .
O2 O 0.51346(8) 0.78285(8) 0.24137(8) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.15227(12) 0.52518(11) 0.34307(9) 0.0648(8) Uani 1 1 d . . . . .
O6 O 0.50308(9) 0.76821(10) 0.06231(11) 0.0587(7) Uani 1 1 d . . . . .
O7 O 0.10100(10) 0.65301(11) 0.38510(9) 0.0598(8) Uani 1 1 d . . . . .
O8 O 0.37045(9) 0.85875(9) 0.31910(9) 0.0504(6) Uani 1 1 d . . . . .
O9 O 0.01223(10) 0.55157(9) 0.21066(9) 0.0512(6) Uani 1 1 d . . . . .
O10 O 0.12184(10) 0.67341(9) -0.06805(7) 0.0474(6) Uani 1 1 d . . . . .
O11 O 0.40908(9) 0.90389(10) 0.17794(10) 0.0528(6) Uani 1 1 d . . . . .
O12 O 0.26843(12) 0.76755(9) -0.07750(8) 0.0555(7) Uani 1 1 d . . . . .
F2 F 0.29297(7) 0.70398(6) 0.15835(6) 0.0352(4) Uani 1 1 d . . . . .
P1 P 0.36066(3) 0.62418(2) 0.21371(2) 0.02544(15) Uani 1 1 d . . . . .
P2 P 0.27866(3) 0.55576(3) 0.17512(2) 0.02808(16) Uani 1 1 d D . . . .
P3 P 0.34853(3) 0.61406(3) 0.10268(2) 0.03246(17) Uani 1 1 d D . . . .
P4 P 0.19735(3) 0.75687(3) 0.22529(2) 0.02710(15) Uani 1 1 d . . . . .
P5 P 0.13827(3) 0.71372(3) 0.13387(2) 0.02774(15) Uani 1 1 d . . . . .
P6 P 0.22600(3) 0.78795(2) 0.12349(2) 0.02552(15) Uani 1 1 d . . . . .
Cl1 Cl 0.98987(5) 0.41317(4) 0.12502(5) 0.0779(3) Uani 1 1 d . . . . .
Cl2 Cl 0.92366(7) 0.46699(6) 0.06290(6) 0.1120(6) Uani 1 1 d . . . . .
C95 C 0.9278(2) 0.42741(19) 0.10932(19) 0.0805(15) Uani 1 1 d . . . . .
H95A H 0.9103 0.4421 0.1362 0.097 Uiso 1 1 calc R U . . .
H95B H 0.9096 0.3971 0.1014 0.097 Uiso 1 1 calc R U . . .
F1A F 0.22419(10) 0.64606(10) 0.15241(19) 0.0517(11) Uani 0.877(12) 1 d . U P C
1
F1B F 0.2260(8) 0.6527(8) 0.1790(13) 0.051(4) Uani 0.123(12) 1 d . U P C 2
C22A C 0.2311(2) 0.5329(3) 0.1336(2) 0.0332(11) Uani 0.754(13) 1 d DG U P D 1
C23A C 0.24416(16) 0.5074(2) 0.0938(2) 0.0401(12) Uani 0.754(13) 1 d G U P D 1
H23A H 0.2789 0.4997 0.0878 0.048 Uiso 0.754(13) 1 calc R U P D 1
C24A C 0.20642(19) 0.4932(2) 0.06296(13) 0.0472(13) Uani 0.754(13) 1 d G U P D
1
H24A H 0.2153 0.4758 0.0358 0.057 Uiso 0.754(13) 1 calc R U P D 1
C25A C 0.15565(17) 0.5045(2) 0.07178(13) 0.0448(13) Uani 0.754(13) 1 d DG U P D
1
C26A C 0.14262(16) 0.5299(2) 0.11149(16) 0.0417(12) Uani 0.754(13) 1 d G U P D
1
H26A H 0.1079 0.5376 0.1175 0.050 Uiso 0.754(13) 1 calc R U P D 1
C27A C 0.1804(2) 0.5441(3) 0.14238(17) 0.0404(11) Uani 0.754(13) 1 d G U P D 1
H27A H 0.1715 0.5615 0.1695 0.048 Uiso 0.754(13) 1 calc R U P D 1
O4A O 0.1214(2) 0.4900(3) 0.03884(17) 0.0716(19) Uani 0.754(13) 1 d D U P D 1
C28A C 0.0689(3) 0.4974(5) 0.0489(3) 0.098(4) Uani 0.754(13) 1 d D U P D 1
H28A H 0.0481 0.4858 0.0230 0.147 Uiso 0.754(13) 1 calc R U P D 1
H28B H 0.0598 0.4794 0.0769 0.147 Uiso 0.754(13) 1 calc R U P D 1
H28C H 0.0625 0.5321 0.0537 0.147 Uiso 0.754(13) 1 calc R U P D 1
C22B C 0.2362(7) 0.5273(8) 0.1330(7) 0.037(2) Uani 0.246(13) 1 d DG U P D 2
C23B C 0.2543(5) 0.4982(7) 0.0974(7) 0.042(2) Uani 0.246(13) 1 d G U P D 2
H23B H 0.2899 0.4925 0.0944 0.050 Uiso 0.246(13) 1 calc R U P D 2
C24B C 0.2203(6) 0.4774(6) 0.0663(5) 0.047(2) Uani 0.246(13) 1 d G U P D 2
H24B H 0.2327 0.4575 0.0420 0.056 Uiso 0.246(13) 1 calc R U P D 2
C25B C 0.1683(5) 0.4857(6) 0.0708(5) 0.047(2) Uani 0.246(13) 1 d DG U P D 2
C26B C 0.1501(5) 0.5149(6) 0.1064(6) 0.042(2) Uani 0.246(13) 1 d G U P D 2
H26B H 0.1146 0.5205 0.1094 0.051 Uiso 0.246(13) 1 calc R U P D 2
C27B C 0.1841(7) 0.5356(7) 0.1375(6) 0.036(2) Uani 0.246(13) 1 d G U P D 2
H27B H 0.1717 0.5556 0.1618 0.044 Uiso 0.246(13) 1 calc R U P D 2
O4B O 0.1350(7) 0.4662(9) 0.0398(6) 0.080(4) Uani 0.246(13) 1 d D U P D 2
C28B C 0.0822(9) 0.4672(17) 0.0508(13) 0.111(8) Uani 0.246(13) 1 d D U P D 2
H28D H 0.0627 0.4521 0.0258 0.167 Uiso 0.246(13) 1 calc R U P D 2
H28E H 0.0764 0.4492 0.0796 0.167 Uiso 0.246(13) 1 calc R U P D 2
H28F H 0.0711 0.5009 0.0547 0.167 Uiso 0.246(13) 1 calc R U P D 2
C29A C 0.32113(13) 0.60756(14) 0.04457(7) 0.0345(10) Uani 0.781(6) 1 d DG U P E
1
C30A C 0.35321(9) 0.60397(15) 0.00651(9) 0.0443(11) Uani 0.781(6) 1 d G U P E 1
H30A H 0.3891 0.6063 0.0104 0.053 Uiso 0.781(6) 1 calc R U P E 1
C31A C 0.33276(11) 0.59691(16) -0.03726(8) 0.0465(11) Uani 0.781(6) 1 d G U P E
1
H31A H 0.3547 0.5945 -0.0633 0.056 Uiso 0.781(6) 1 calc R U P E 1
C32A C 0.28023(12) 0.59344(14) -0.04297(9) 0.0399(10) Uani 0.781(6) 1 d DG U P
E 1
C33A C 0.24815(9) 0.59703(17) -0.00490(12) 0.0365(10) Uani 0.781(6) 1 d G U P E
1
H33A H 0.2122 0.5947 -0.0088 0.044 Uiso 0.781(6) 1 calc R U P E 1
C34A C 0.26860(12) 0.60409(17) 0.03886(10) 0.0339(10) Uani 0.781(6) 1 d G U P E
1
H34A H 0.2467 0.6065 0.0649 0.041 Uiso 0.781(6) 1 calc R U P E 1
O5A O 0.2647(2) 0.58665(19) -0.08762(13) 0.0499(12) Uani 0.781(6) 1 d D U P E 1
C35A C 0.2116(3) 0.5854(6) -0.0963(6) 0.049(3) Uani 0.781(6) 1 d D U P E 1
H35A H 0.2056 0.5803 -0.1294 0.073 Uiso 0.781(6) 1 calc R U P E 1
H35B H 0.1961 0.5587 -0.0788 0.073 Uiso 0.781(6) 1 calc R U P E 1
H35C H 0.1962 0.6162 -0.0867 0.073 Uiso 0.781(6) 1 calc R U P E 1
C29B C 0.3237(5) 0.5955(6) 0.0470(3) 0.037(2) Uani 0.219(6) 1 d DG U P E 2
C30B C 0.3539(4) 0.5726(6) 0.0141(4) 0.044(2) Uani 0.219(6) 1 d G U P E 2
H30B H 0.3879 0.5635 0.0214 0.053 Uiso 0.219(6) 1 calc R U P E 2
C31B C 0.3343(4) 0.5630(6) -0.0295(3) 0.048(2) Uani 0.219(6) 1 d G U P E 2
H31B H 0.3549 0.5473 -0.0520 0.058 Uiso 0.219(6) 1 calc R U P E 2
C32B C 0.2845(5) 0.5762(5) -0.0403(3) 0.043(2) Uani 0.219(6) 1 d DG U P E 2
C33B C 0.2543(4) 0.5991(7) -0.0074(5) 0.037(2) Uani 0.219(6) 1 d G U P E 2
H33B H 0.2203 0.6082 -0.0147 0.044 Uiso 0.219(6) 1 calc R U P E 2
C34B C 0.2739(5) 0.6088(7) 0.0363(4) 0.0328(19) Uani 0.219(6) 1 d G U P E 2
H34B H 0.2533 0.6244 0.0587 0.039 Uiso 0.219(6) 1 calc R U P E 2
O5B O 0.2652(8) 0.5653(6) -0.0826(4) 0.052(4) Uani 0.219(6) 1 d D U P E 2
C35B C 0.2129(10) 0.576(2) -0.089(2) 0.053(8) Uani 0.219(6) 1 d D U P E 2
H35D H 0.2027 0.5669 -0.1205 0.079 Uiso 0.219(6) 1 calc R U P E 2
H35E H 0.1924 0.5579 -0.0667 0.079 Uiso 0.219(6) 1 calc R U P E 2
H35F H 0.2073 0.6109 -0.0847 0.079 Uiso 0.219(6) 1 calc R U P E 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
B1A F4A 1.3816 . ?
B1A F6A 1.3817 . ?
B1A F5A 1.3817 . ?
B1A F3A 1.3818 . ?
B1B F4B 1.3839 . ?
B1B F5B 1.3839 . ?
B1B F6B 1.3839 . ?
B1B F3B 1.3839 . ?
B2A F8A 1.3954 . ?
B2A F7A 1.3954 . ?
B2A F9A 1.3955 . ?
B2A F10A 1.3955 . ?
B2B F8B 1.3865 . ?
B2B F10B 1.3866 . ?
B2B F9B 1.3867 . ?
B2B F7B 1.3867 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 P1 1.8418(14) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 O1 1.369(2) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.428(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 P1 1.8379(14) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 O2 1.371(2) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O2 1.439(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 P2 1.8214(14) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 O3 1.358(3) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O3 1.417(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 P3 1.8429(15) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 O6 1.367(3) . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 O6 1.426(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.536(4) . ?
C43 P1 1.853(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.544(4) . ?
C44 P2 1.837(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.545(4) . ?
C45 P3 1.844(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.544(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C48 P4 1.8499(14) . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 O7 1.374(3) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O7 1.434(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 P4 1.8416(14) . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 O8 1.368(3) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 O8 1.426(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C62 P5 1.8410(14) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 O9 1.367(3) . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 O9 1.426(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 P5 1.8341(14) . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 O10 1.364(3) . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 O10 1.435(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 P6 1.8354(15) . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 O11 1.367(3) . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 O11 1.422(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C83 P6 1.8156(14) . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 O12 1.361(3) . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 O12 1.420(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C93 1.549(4) . ?
C90 P4 1.861(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C93 1.538(4) . ?
C91 P5 1.839(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.541(4) . ?
C92 P6 1.838(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.534(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Co1 F1A 1.949(3) . ?
Co1 F1B 1.97(2) . ?
Co1 F2 1.9851(17) . ?
Co1 P2 2.1828(8) . ?
Co1 P1 2.2440(8) . ?
Co1 P3 2.2872(8) . ?
Co2 F1B 1.875(19) . ?
Co2 F1A 1.949(3) . ?
Co2 F2 1.9982(18) . ?
Co2 P5 2.1944(9) . ?
Co2 P6 2.2129(8) . ?
Co2 P4 2.3276(8) . ?
P2 C22B 1.828(6) . ?
P2 C22A 1.843(2) . ?
P3 C29B 1.813(6) . ?
P3 C29A 1.839(2) . ?
Cl1 C95 1.734(5) . ?
Cl2 C95 1.735(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A O4A 1.369(4) . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
O4A C28A 1.422(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B O4B 1.364(7) . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
O4B C28B 1.421(11) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A O5A 1.368(3) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
O5A C35A 1.417(6) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B O5B 1.361(7) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
O5B C35B 1.417(9) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 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
F4A B1A F6A 109.5 . . ?
F4A B1A F5A 109.5 . . ?
F6A B1A F5A 109.5 . . ?
F4A B1A F3A 109.5 . . ?
F6A B1A F3A 109.5 . . ?
F5A B1A F3A 109.5 . . ?
F4B B1B F5B 109.5 . . ?
F4B B1B F6B 109.5 . . ?
F5B B1B F6B 109.5 . . ?
F4B B1B F3B 109.5 . . ?
F5B B1B F3B 109.5 . . ?
F6B B1B F3B 109.5 . . ?
F8A B2A F7A 109.5 . . ?
F8A B2A F9A 109.5 . . ?
F7A B2A F9A 109.5 . . ?
F8A B2A F10A 109.5 . . ?
F7A B2A F10A 109.5 . . ?
F9A B2A F10A 109.5 . . ?
F8B B2B F10B 109.5 . . ?
F8B B2B F9B 109.5 . . ?
F10B B2B F9B 109.5 . . ?
F8B B2B F7B 109.5 . . ?
F10B B2B F7B 109.5 . . ?
F9B B2B F7B 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 117.21(9) . . ?
C6 C1 P1 122.31(9) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
O1 C4 C3 115.32(15) . . ?
O1 C4 C5 124.54(15) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 P1 118.24(10) . . ?
C13 C8 P1 121.72(10) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O2 C11 C10 115.64(15) . . ?
O2 C11 C12 124.34(15) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 P2 119.66(10) . . ?
C20 C15 P2 119.93(10) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O3 C18 C17 114.68(18) . . ?
O3 C18 C19 125.29(18) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P3 123.60(11) . . ?
C41 C36 P3 116.38(11) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O6 C39 C40 124.37(17) . . ?
O6 C39 C38 115.62(17) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 P1 118.5(2) . . ?
C46 C43 H43A 107.7 . . ?
P1 C43 H43A 107.7 . . ?
C46 C43 H43B 107.7 . . ?
P1 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C46 C44 P2 116.3(2) . . ?
C46 C44 H44A 108.2 . . ?
P2 C44 H44A 108.2 . . ?
C46 C44 H44B 108.2 . . ?
P2 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 P3 118.1(2) . . ?
C46 C45 H45A 107.8 . . ?
P3 C45 H45A 107.8 . . ?
C46 C45 H45B 107.8 . . ?
P3 C45 H45B 107.8 . . ?
H45A C45 H45B 107.1 . . ?
C43 C46 C44 111.9(2) . . ?
C43 C46 C47 107.2(3) . . ?
C44 C46 C47 106.8(3) . . ?
C43 C46 C45 113.3(3) . . ?
C44 C46 C45 110.5(3) . . ?
C47 C46 C45 106.7(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P4 121.33(10) . . ?
C53 C48 P4 118.65(10) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
O7 C51 C50 115.10(17) . . ?
O7 C51 C52 124.90(17) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P4 120.75(10) . . ?
C60 C55 P4 119.25(10) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
O8 C58 C59 124.09(16) . . ?
O8 C58 C57 115.88(16) . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
O8 C61 H61A 109.5 . . ?
O8 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O8 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 P5 121.31(10) . . ?
C67 C62 P5 118.69(10) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
O9 C65 C64 116.15(18) . . ?
O9 C65 C66 123.83(18) . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
O9 C68 H68A 109.5 . . ?
O9 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O9 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 P5 117.69(10) . . ?
C74 C69 P5 122.23(10) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
O10 C72 C73 124.98(16) . . ?
O10 C72 C71 114.99(16) . . ?
C73 C72 C71 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
O10 C75 H75A 109.5 . . ?
O10 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O10 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 P6 117.41(10) . . ?
C81 C76 P6 122.59(10) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
O11 C79 C78 115.71(17) . . ?
O11 C79 C80 124.28(17) . . ?
C78 C79 C80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
O11 C82 H82A 109.5 . . ?
O11 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O11 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 P6 120.78(10) . . ?
C88 C83 P6 119.21(10) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
O12 C86 C85 115.51(16) . . ?
O12 C86 C87 124.49(16) . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C83 C88 H88 120.0 . . ?
O12 C89 H89A 109.5 . . ?
O12 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O12 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C93 C90 P4 119.9(2) . . ?
C93 C90 H90A 107.3 . . ?
P4 C90 H90A 107.3 . . ?
C93 C90 H90B 107.3 . . ?
P4 C90 H90B 107.3 . . ?
H90A C90 H90B 106.9 . . ?
C93 C91 P5 117.2(2) . . ?
C93 C91 H91A 108.0 . . ?
P5 C91 H91A 108.0 . . ?
C93 C91 H91B 108.0 . . ?
P5 C91 H91B 108.0 . . ?
H91A C91 H91B 107.3 . . ?
C93 C92 P6 116.6(2) . . ?
C93 C92 H92A 108.1 . . ?
P6 C92 H92A 108.1 . . ?
C93 C92 H92B 108.1 . . ?
P6 C92 H92B 108.1 . . ?
H92A C92 H92B 107.3 . . ?
C94 C93 C91 107.3(2) . . ?
C94 C93 C92 107.0(2) . . ?
C91 C93 C92 111.6(2) . . ?
C94 C93 C90 106.8(2) . . ?
C91 C93 C90 111.5(2) . . ?
C92 C93 C90 112.4(2) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
F1A Co1 F2 75.69(10) . . ?
F1B Co1 F2 72.1(6) . . ?
F1A Co1 P2 90.68(8) . . ?
F1B Co1 P2 92.6(6) . . ?
F2 Co1 P2 164.73(6) . . ?
F1A Co1 P1 148.70(17) . . ?
F1B Co1 P1 125.6(11) . . ?
F2 Co1 P1 100.21(5) . . ?
P2 Co1 P1 87.80(3) . . ?
F1A Co1 P3 119.88(17) . . ?
F1B Co1 P3 142.9(11) . . ?
F2 Co1 P3 100.73(6) . . ?
P2 Co1 P3 91.96(3) . . ?
P1 Co1 P3 91.42(3) . . ?
F1B Co2 F2 73.9(6) . . ?
F1A Co2 F2 75.40(9) . . ?
F1B Co2 P5 100.4(8) . . ?
F1A Co2 P5 91.48(10) . . ?
F2 Co2 P5 159.35(6) . . ?
F1B Co2 P6 166.2(8) . . ?
F1A Co2 P6 147.79(16) . . ?
F2 Co2 P6 93.66(5) . . ?
P5 Co2 P6 89.12(3) . . ?
F1B Co2 P4 101.0(12) . . ?
F1A Co2 P4 123.89(16) . . ?
F2 Co2 P4 107.22(6) . . ?
P5 Co2 P4 93.31(3) . . ?
P6 Co2 P4 88.20(3) . . ?
C4 O1 C7 118.0(2) . . ?
C11 O2 C14 116.9(2) . . ?
C18 O3 C21 117.6(3) . . ?
C39 O6 C42 117.4(3) . . ?
C51 O7 C54 117.6(3) . . ?
C58 O8 C61 117.3(3) . . ?
C65 O9 C68 117.3(3) . . ?
C72 O10 C75 117.7(3) . . ?
C79 O11 C82 117.9(3) . . ?
C86 O12 C89 117.3(2) . . ?
Co1 F2 Co2 102.23(8) . . ?
C8 P1 C1 100.51(9) . . ?
C8 P1 C43 102.19(12) . . ?
C1 P1 C43 105.38(11) . . ?
C8 P1 Co1 118.94(6) . . ?
C1 P1 Co1 115.93(7) . . ?
C43 P1 Co1 112.05(10) . . ?
C15 P2 C22B 102.3(8) . . ?
C15 P2 C44 106.47(12) . . ?
C22B P2 C44 101.8(7) . . ?
C15 P2 C22A 100.5(3) . . ?
C44 P2 C22A 108.2(2) . . ?
C15 P2 Co1 112.68(6) . . ?
C22B P2 Co1 116.0(8) . . ?
C44 P2 Co1 116.04(10) . . ?
C22A P2 Co1 111.7(3) . . ?
C29B P3 C36 105.3(5) . . ?
C29A P3 C36 98.85(13) . . ?
C29B P3 C45 94.5(5) . . ?
C29A P3 C45 104.77(16) . . ?
C36 P3 C45 105.16(13) . . ?
C29B P3 Co1 122.0(4) . . ?
C29A P3 Co1 119.37(11) . . ?
C36 P3 Co1 115.22(8) . . ?
C45 P3 Co1 111.76(10) . . ?
C55 P4 C48 100.40(9) . . ?
C55 P4 C90 103.69(12) . . ?
C48 P4 C90 102.41(12) . . ?
C55 P4 Co2 115.39(6) . . ?
C48 P4 Co2 122.50(7) . . ?
C90 P4 Co2 110.19(9) . . ?
C69 P5 C91 105.86(12) . . ?
C69 P5 C62 101.14(9) . . ?
C91 P5 C62 102.64(12) . . ?
C69 P5 Co2 114.93(7) . . ?
C91 P5 Co2 114.84(10) . . ?
C62 P5 Co2 115.75(7) . . ?
C83 P6 C76 101.72(9) . . ?
C83 P6 C92 106.49(11) . . ?
C76 P6 C92 104.46(11) . . ?
C83 P6 Co2 110.90(6) . . ?
C76 P6 Co2 116.84(7) . . ?
C92 P6 Co2 115.12(10) . . ?
Cl1 C95 Cl2 113.9(3) . . ?
Cl1 C95 H95A 108.8 . . ?
Cl2 C95 H95A 108.8 . . ?
Cl1 C95 H95B 108.8 . . ?
Cl2 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
Co2 F1A Co1 105.37(15) . . ?
Co2 F1B Co1 107.3(10) . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A P2 123.2(3) . . ?
C27A C22A P2 116.8(3) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
O4A C25A C26A 124.2(4) . . ?
O4A C25A C24A 115.8(4) . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C25A O4A C28A 116.8(6) . . ?
O4A C28A H28A 109.5 . . ?
O4A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O4A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23B C22B C27B 120.0 . . ?
C23B C22B P2 122.3(11) . . ?
C27B C22B P2 117.7(11) . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
O4B C25B C26B 119.9(12) . . ?
O4B C25B C24B 120.1(12) . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C25B O4B C28B 118(2) . . ?
O4B C28B H28D 109.5 . . ?
O4B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
O4B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A P3 119.78(19) . . ?
C34A C29A P3 120.16(19) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
O5A C32A C31A 114.6(3) . . ?
O5A C32A C33A 125.4(3) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C32A O5A C35A 117.6(8) . . ?
O5A C35A H35A 109.5 . . ?
O5A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
O5A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B P3 122.3(8) . . ?
C34B C29B P3 117.5(8) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
O5B C32B C31B 119.5(13) . . ?
O5B C32B C33B 120.5(13) . . ?
C31B C32B C33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C32B O5B C35B 116(3) . . ?
O5B C35B H35D 109.5 . . ?
O5B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
O5B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.062



