# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1707

data_global
_audit_creation_date        99-04-06

#  LHD74
#****************************************************************************
# The contents of this file between this point and the next #***** line
# are held in the file CRYSTALS\SCRIPT\REF.CIF
# This is a character file which you may edit to reflect local
# conditions
#
# 1. SUBMISSION DETAILS
_publ_contact_letter
;
     Please consider this CIF submission for publication as part of a
     paper for "J. Chem. Soc., Dalton Trans."  The remainder of the
     manuscript and figures have been sent by mail.
;
_publ_contact_author_name                       'Linda H. Doerrer'
_publ_contact_author_address
;
Inorganic Chemistry Laboratory
South Parks Road
Oxford OX1 3QR  UK
;
_publ_contact_author_phone                      ' 01865 270 675 '
_publ_contact_author_fax                        ' 01865 272 690 '
_publ_contact_author_email        ' linda.doerrer@chem.ox.ac.uk '
_publ_requested_journal            'J. Chem. Soc., Dalton Trans.'
_publ_requested_category          FA
_publ_requested_coeditor_name                   ' Graham McCann '
 
#=============================================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
;
                                  ?
;
_journal_techeditor_code          ?
_journal_techeditor_notes
;
                                  ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
#=============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Oxidation of [(eta-C5H5)2M], M = Cr, Fe, Co by the New Bronsted Acid
 [H2O-B(C6F5)3] Yielding the Salts [(eta-C5H5)2M]+A-, where A- = 
[(C6F5)3B(mu-OH)B(C6F5)3] - or [(C6F5)3B-OH...H2OB(C6F5)3] -
;
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
        _publ_author_name
        _publ_author_address
'Doerrer, Linda H.'                               
;
Inorganic Chemistry Laboratory
South Parks Road
Oxford, OX1 3QR  UK

linda.doerrer@chem.ox.ac.uk
;

'Green, Malcolm L.H.'                                     
;
Inorganic Chemistry Laboratory
South Parks Road
Oxford, OX1 3QR  UK

malcolm.green@chem.ox.ac.uk
;
#==============================================================================
# 4. TEXT
_publ_section_abstract  #Text of the abstract
;
?
;
_publ_section_comment  #Text of the paper
;
?
;
_publ_section_acknowledgements  # Acknowledgments
;
?
;
_publ_section_figure_captions  #Captions to figures
;
?
;
_publ_section_figure_synopsis  #synopsis for materials not shown as diagram
;
?
;
_publ_section_exptl_refinement
# see also _refine_ls_hydrogen for refinement keywords.
;
 H atoms placed geometrically after each cycle
;
_publ_section_exptl_prep
;
 ?
;
## -----------------REFERENCES ----------------------##
_publ_section_references # Add your own references - in alphabetic order
;
 
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of
crystal structures by direct methods. J. Appl. Cryst. (27), 435,435
 
Carruthers, J.R. and Watkin, D.J. (1979),
Acta Cryst, A35, 698-699
 
Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods in Enzymology,
276,(1997) pp. 307-326; Ed Carter, C.W. & Sweet, R.M., Academic Press.
 
North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968), (Psi
correction), Acta Cryst, A24, 351-359
 
Sheldrick, G.M. (1986).  SHELXS86. Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.
 
Walker, N., and Stuart, D. DIFABS. Acta Cryst, (1983) A39, 158-166
 
Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical
Crystallography Laboratory, Oxford, UK.
;
#==========================================================================
# Diffractometer details
#==========================================================================
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device_type     '  Enraf-nonius DIP2000 '
_computing_data_collection 'DIP2000 software Xpress, MAC Science, 1989'
_computing_data_reduction
;
DIP2000 software DENZO, Otwinowski & Minor, 1996
;
_computing_cell_refinement
;
DIP2000 software DENZO, Otwinowski & Minor, 1996
;
# end_choice
#==========================================================================
# General computing
#==========================================================================
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'
 
#==========================================================================
data_1

_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 10.8660(5)
_cell_angle_alpha 90.
_cell_length_b 11.5140(3)
_cell_angle_beta  98.092(2)
_cell_length_c 14.5910(7)
_cell_angle_gamma 90.
_cell_volume   1807.3
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'P 1 21/n 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0080    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'B   '    0.0000    0.0010    2.0545   23.2185
    1.3326    1.0210    1.0979   60.3498    0.7068    0.1403   -0.1932
'International_Tables_Vol_IV_Table_2.2B'
 'F   '    0.0140    0.0100    3.5392   10.2825
    2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C18 H2 B1 F15 O1 '
_chemical_formula_moiety
' C18 H2 B1 F15 O1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   529.99
_cell_measurement_reflns_used    10685
_cell_measurement_theta_min        0
_cell_measurement_theta_max       27
_cell_measurement_temperature      150
_cell_formula_units_Z 4
_exptl_crystal_description ' block '
_exptl_crystal_colour ' colourless '
_exptl_crystal_size_min 0.35
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_max 0.45
_exptl_crystal_density_diffrn 1.95
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 1032.91
_exptl_absorpt_coefficient_mu 0.22
_exptl_absorpt_correction_type none
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature        150
_diffrn_reflns_number 3900
_reflns_number_total 3900
_diffrn_reflns_av_R_equivalents 0.028
# Number of reflections with Friedels Law is 3900
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 3775
_diffrn_measured_fraction_theta_max 1.000
_reflns_number_gt 3624
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 26.57
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 18
_reflns_limit_h_min -13
_reflns_limit_h_max 13
_reflns_limit_k_min 0
_reflns_limit_k_max 14
_reflns_limit_l_min 0
_reflns_limit_l_max 18
_reflns_threshold_expression >3.00\s(I)
_refine_diff_density_min -0.55
_refine_diff_density_max 0.46
_refine_ls_number_reflns 3624
_refine_ls_number_parameters 322
_refine_ls_R_factor_gt 0.0765
_refine_ls_wR_factor_ref 0.0505
_refine_ls_goodness_of_fit_ref 1.1206
_refine_ls_shift/su_max 0.000247
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.78 0.414 1.36
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71069
_diffrn_measurement_method \wA
 
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 F12 -0.15713(12) 0.34499(11) 0.26907(9) 0.0383 1.0000 Uani
 F13 -0.23192(14) 0.56651(13) 0.25475(11) 0.0526 1.0000 Uani
 F14 -0.11367(15) 0.72075(12) 0.15698(11) 0.0526 1.0000 Uani
 F15 0.07797(13) 0.64845(11) 0.06935(11) 0.0470 1.0000 Uani
 F16 0.15360(12) 0.42978(11) 0.0821(1) 0.0400 1.0000 Uani
 F22 0.31164(11) 0.26383(13) 0.23307(9) 0.0436 1.0000 Uani
 F23 0.48070(12) 0.19185(14) 0.1297(1) 0.0494 1.0000 Uani
 F24 0.40850(13) 0.08492(12) -0.0355(1) 0.0452 1.0000 Uani
 F25 0.16206(13) 0.05107(11) -0.09484(8) 0.0382 1.0000 Uani
 F26 -0.00834(11) 0.12412(11) 0.00564(8) 0.0320 1.0000 Uani
 F32 0.03723(13) 0.00783(11) 0.2670(1) 0.0441 1.0000 Uani
 F33 0.09519(13) -0.05550(13) 0.44478(11) 0.0530 1.0000 Uani
 F34 0.17783(14) 0.10543(17) 0.5757(1) 0.0633 1.0000 Uani
 F35 0.20309(14) 0.33024(15) 0.5257(1) 0.0529 1.0000 Uani
 F36 0.14605(13) 0.39559(11) 0.35132(9) 0.0397 1.0000 Uani
 O1 -0.08384(14) 0.17423(14) 0.16227(12) 0.0318 1.0000 Uani
 C11 0.00338(16) 0.37621(16) 0.17798(12) 0.0238 1.0000 Uani
 C12 -0.09496(18) 0.41837(18) 0.21959(13) 0.0269 1.0000 Uani
 C13 -0.1353(2) 0.53169(19) 0.21359(14) 0.0329 1.0000 Uani
 C14 -0.0760(2) 0.61040(18) 0.16376(15) 0.0343 1.0000 Uani
 C15 0.0209(2) 0.57329(18) 0.11989(14) 0.0316 1.0000 Uani
 C16 0.05828(17) 0.45885(17) 0.12783(13) 0.0276 1.0000 Uani
 C21 0.14304(17) 0.19385(16) 0.12666(13) 0.0235 1.0000 Uani
 C22 0.27035(19) 0.20882(18) 0.15331(14) 0.0307 1.0000 Uani
 C23 0.35943(18) 0.17323(19) 0.10068(15) 0.0330 1.0000 Uani
 C24 0.3236(2) 0.11947(18) 0.01675(14) 0.0320 1.0000 Uani
 C25 0.1993(2) 0.10297(16) -0.01268(13) 0.0288 1.0000 Uani
 C26 0.11262(17) 0.14054(16) 0.04164(13) 0.0242 1.0000 Uani
 C31 0.08458(17) 0.20524(17) 0.30059(13) 0.0258 1.0000 Uani
 C32 0.07652(19) 0.09104(17) 0.33009(15) 0.0306 1.0000 Uani
 C33 0.10583(19) 0.0560(2) 0.42075(16) 0.0370 1.0000 Uani
 C34 0.1476(2) 0.1369(2) 0.48730(15) 0.0395 1.0000 Uani
 C35 0.15989(19) 0.2511(2) 0.46158(14) 0.0363 1.0000 Uani
 C36 0.12900(17) 0.28254(18) 0.37037(13) 0.0281 1.0000 Uani
 B1 0.04428(19) 0.24104(19) 0.19217(14) 0.0244 1.0000 Uani
 H1 -0.117(3) 0.165(3) 0.117(2) 0.0500 1.0000 Uiso
 H2 -0.073(3) 0.109(3) 0.170(2) 0.0500 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
 F12 0.0405(7) 0.0366(7) 0.0428(7) 0.0047(5) 0.0235(6) 0.0036(5)
 F13 0.0550(9) 0.0487(9) 0.0612(9) 0.0057(7) 0.0335(7) 0.0219(7)
 F14 0.067(1) 0.0308(7) 0.0623(9) 0.0104(6) 0.0183(7) 0.0213(7)
 F15 0.0520(8) 0.0305(7) 0.0626(9) 0.0148(6) 0.0224(7) 0.0002(6)
 F16 0.0346(7) 0.0333(7) 0.0580(8) 0.0071(6) 0.0272(6) 0.0029(5)
 F22 0.0307(6) 0.0665(9) 0.0335(6) -0.0115(6) 0.0039(5) -0.0137(6)
 F23 0.0231(6) 0.078(1) 0.0480(8) 0.0083(7) 0.0077(5) 0.0036(6)
 F24 0.0441(7) 0.0487(8) 0.0485(8) 0.0051(6) 0.0266(6) 0.0154(6)
 F25 0.0544(8) 0.0310(7) 0.0324(6) -0.0082(5) 0.0177(6) -0.0035(6)
 F26 0.0320(6) 0.0342(6) 0.0299(6) -0.0052(5) 0.0051(5) -0.0053(5)
 F32 0.0547(8) 0.0238(6) 0.0551(8) -0.0024(6) 0.0130(7) -0.0047(5)
 F33 0.0446(8) 0.0450(8) 0.073(1) 0.0318(8) 0.0198(7) 0.0083(6)
 F34 0.0461(9) 0.1007(14) 0.0403(8) 0.0322(9) -0.0041(6) 0.0057(8)
 F35 0.0461(8) 0.0757(11) 0.0328(7) -0.0128(7) -0.0092(6) -0.0073(7)
 F36 0.0492(8) 0.0274(6) 0.0390(7) -0.0045(5) -0.0058(6) -0.0061(5)
 O1 0.0280(7) 0.0325(8) 0.0356(8) -0.0093(7) 0.0069(6) -0.0094(6)
 C11 0.0201(9) 0.0261(9) 0.0248(9) -0.0023(7) 0.0014(7) -0.0013(7)
 C12 0.0269(9) 0.031(1) 0.0233(9) 0.0016(7) 0.0055(7) 0.0001(7)
 C13 0.0331(11) 0.0365(11) 0.031(1) -0.0012(8) 0.0090(8) 0.0101(9)
 C14 0.0398(12) 0.026(1) 0.0360(11) 0.0013(8) 0.0032(9) 0.0085(9)
 C15 0.0339(11) 0.028(1) 0.033(1) 0.0070(8) 0.0075(8) -0.0018(8)
 C16 0.0230(9) 0.029(1) 0.032(1) -0.0003(8) 0.0060(8) 0.0006(7)
 C21 0.0234(9) 0.0205(8) 0.0274(9) 0.0016(7) 0.0064(7) -0.0002(7)
 C22 0.030(1) 0.0321(11) 0.030(1) 0.0010(8) 0.0066(8) -0.0019(8)
 C23 0.024(1) 0.0407(12) 0.0353(11) 0.0096(9) 0.0075(8) 0.0031(8)
 C24 0.0385(11) 0.027(1) 0.034(1) 0.0086(8) 0.0173(9) 0.0104(8)
 C25 0.0404(11) 0.0190(9) 0.029(1) 0.0014(7) 0.0117(8) 0.0018(8)
 C26 0.0255(9) 0.0183(9) 0.0289(9) 0.0023(7) 0.0041(7) -0.0008(7)
 C31 0.0223(9) 0.026(1) 0.030(1) -0.0000(8) 0.0073(7) 0.0003(7)
 C32 0.029(1) 0.026(1) 0.0389(11) -0.0004(8) 0.0120(8) 0.0000(8)
 C33 0.028(1) 0.0380(12) 0.0476(12) 0.020(1) 0.0149(9) 0.0075(9)
 C34 0.025(1) 0.0640(15) 0.029(1) 0.0150(11) 0.0027(8) 0.007(1)
 C35 0.025(1) 0.0527(14) 0.030(1) -0.0006(9) 0.0008(8) 0.0008(9)
 C36 0.0249(9) 0.030(1) 0.0288(9) 0.0005(8) 0.0035(7) 0.0015(8)
 B1 0.024(1) 0.023(1) 0.027(1) -0.0027(8) 0.0058(8) -0.0035(8)
_refine_ls_extinction_method
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
F12 . C12 . 1.352(2)    yes
F13 . C13 . 1.342(2)    yes
F14 . C14 . 1.334(2)    yes
F15 . C15 . 1.344(2)    yes
F16 . C16 . 1.351(2)    yes
F22 . C22 . 1.345(2)    yes
F23 . C23 . 1.343(2)    yes
F24 . C24 . 1.337(2)    yes
F25 . C25 . 1.350(2)    yes
F26 . C26 . 1.358(2)    yes
F32 . C32 . 1.355(2)    yes
F33 . C33 . 1.340(3)    yes
F34 . C34 . 1.336(2)    yes
F35 . C35 . 1.343(3)    yes
F36 . C36 . 1.349(2)    yes
O1 . B1 . 1.597(2)    yes
O1 . H1 . 0.72(3)    no
O1 . H2 . 0.77(3)    no
C11 . C12 . 1.389(3)    yes
C11 . C16 . 1.386(3)    yes
C11 . B1 . 1.624(3)    yes
C12 . C13 . 1.375(3)    yes
C13 . C14 . 1.377(3)    yes
C14 . C15 . 1.375(3)    yes
C15 . C16 . 1.379(3)    yes
C21 . C22 . 1.394(3)    yes
C21 . C26 . 1.382(3)    yes
C21 . B1 . 1.628(3)    yes
C22 . C23 . 1.380(3)    yes
C23 . C24 . 1.378(3)    yes
C24 . C25 . 1.372(3)    yes
C25 . C26 . 1.383(3)    yes
C31 . C32 . 1.390(3)    yes
C31 . C36 . 1.387(3)    yes
C31 . B1 . 1.634(3)    yes
C32 . C33 . 1.377(3)    yes
C33 . C34 . 1.376(4)    yes
C34 . C35 . 1.379(4)    yes
C35 . C36 . 1.375(3)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
B1 . O1 . H1 . 129.0(25)    no
B1 . O1 . H2 . 108.9(23)    no
H1 . O1 . H2 . 91.9(31)    no
C12 . C11 . C16 . 113.94(17)    yes
C12 . C11 . B1 . 119.53(16)    yes
C16 . C11 . B1 . 126.52(16)    yes
F12 . C12 . C11 . 119.21(17)    yes
F12 . C12 . C13 . 116.63(17)    yes
C11 . C12 . C13 . 124.17(18)    yes
F13 . C13 . C12 . 121.14(19)    yes
F13 . C13 . C14 . 119.55(19)    yes
C12 . C13 . C14 . 119.31(19)    yes
F14 . C14 . C13 . 120.29(19)    yes
F14 . C14 . C15 . 120.6(2)    yes
C13 . C14 . C15 . 119.14(19)    yes
F15 . C15 . C14 . 119.88(19)    yes
F15 . C15 . C16 . 120.54(18)    yes
C14 . C15 . C16 . 119.58(19)    yes
F16 . C16 . C11 . 120.52(17)    yes
F16 . C16 . C15 . 115.64(17)    yes
C11 . C16 . C15 . 123.84(18)    yes
C22 . C21 . C26 . 114.08(17)    yes
C22 . C21 . B1 . 120.35(17)    yes
C26 . C21 . B1 . 125.54(16)    yes
F22 . C22 . C21 . 119.78(17)    yes
F22 . C22 . C23 . 116.53(18)    yes
C21 . C22 . C23 . 123.66(19)    yes
F23 . C23 . C22 . 120.7(2)    yes
F23 . C23 . C24 . 119.58(19)    yes
C22 . C23 . C24 . 119.69(19)    yes
F24 . C24 . C23 . 120.6(2)    yes
F24 . C24 . C25 . 120.6(2)    yes
C23 . C24 . C25 . 118.86(18)    yes
F25 . C25 . C24 . 119.88(18)    yes
F25 . C25 . C26 . 120.30(18)    yes
C24 . C25 . C26 . 119.83(19)    yes
F26 . C26 . C21 . 120.34(16)    yes
F26 . C26 . C25 . 115.78(17)    yes
C21 . C26 . C25 . 123.87(18)    yes
C32 . C31 . C36 . 114.23(18)    yes
C32 . C31 . B1 . 121.23(17)    yes
C36 . C31 . B1 . 124.54(17)    yes
F32 . C32 . C31 . 119.07(18)    yes
F32 . C32 . C33 . 116.98(19)    yes
C31 . C32 . C33 . 124.0(2)    yes
F33 . C33 . C32 . 121.0(2)    yes
F33 . C33 . C34 . 119.7(2)    yes
C32 . C33 . C34 . 119.2(2)    yes
F34 . C34 . C33 . 120.6(2)    yes
F34 . C34 . C35 . 120.1(2)    yes
C33 . C34 . C35 . 119.24(19)    yes
F35 . C35 . C34 . 119.68(19)    yes
F35 . C35 . C36 . 120.6(2)    yes
C34 . C35 . C36 . 119.7(2)    yes
F36 . C36 . C31 . 120.78(17)    yes
F36 . C36 . C35 . 115.58(18)    yes
C31 . C36 . C35 . 123.6(2)    yes
O1 . B1 . C11 . 102.38(15)    yes
O1 . B1 . C21 . 107.48(15)    yes
C11 . B1 . C21 . 115.87(15)    yes
O1 . B1 . C31 . 104.34(15)    yes
C11 . B1 . C31 . 113.36(15)    yes
C21 . B1 . C31 . 112.05(16)    yes

#===end
data_2

_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 14.231(3)
_cell_angle_alpha 90.
_cell_length_b 24.002(5)
_cell_angle_beta  90.63(3)
_cell_length_c 14.202(3)
_cell_angle_gamma 90.
_cell_volume   4850.8
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,y+1/2,z'
 '-x+1/2,-y+1/2,-z'
 '-x,y,-z+1/2'
 'x,-y,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Cr  '    0.2840    0.6240   10.6406    6.1038
    7.3537    0.3920    3.3240   20.2626    1.4922   98.7399    1.1832
'International_Tables_Vol_IV_Table_2.2B'
'Cl  '    0.1320    0.1590   11.4604    0.0104
    7.1964    1.1662    6.2556   18.5194    1.6455   47.7784   -9.5574
'International_Tables_Vol_IV_Table_2.2B'
 'F   '    0.0140    0.0100    3.5392   10.2825
    2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0080    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'B   '    0.0000    0.0010    2.0545   23.2185
    1.3326    1.0210    1.0979   60.3498    0.7068    0.1403   -0.1932
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C23.50 H7 B1 Cl1 Cr0.50 F15 O1 '
_chemical_formula_moiety
' C23.50 H7 B1 Cl1 Cr0.50 F15 O1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   662.55
_cell_measurement_reflns_used      14096
_cell_measurement_theta_min        0
_cell_measurement_theta_max        26.57
_cell_measurement_temperature        150
_cell_formula_units_Z 8
_exptl_crystal_description ' box '
_exptl_crystal_colour ' orange '
_exptl_crystal_size_min 0.25
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_max 0.40
_exptl_crystal_density_diffrn 1.74
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 2604.04
_exptl_absorpt_coefficient_mu 0.510
_exptl_absorpt_correction_type refdelf
_exptl_absorpt_process_details 'refined from delta-F (Walker & Stuart , 1983)'
_exptl_absorpt_correction_T_min 0.92
_exptl_absorpt_correction_T_max 1.00
# Sheldrick geometric definitions 1.00 1.00
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature          0
_diffrn_reflns_number 4972
_reflns_number_total 4972
_diffrn_reflns_av_R_equivalents 0.05
# Number of reflections with Friedels Law is 4972
# Number of reflections without Friedels Law is 0
_reflns_number_gt 4765
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 26.57
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 17
_reflns_limit_h_min -17
_reflns_limit_h_max 17
_reflns_limit_k_min 0
_reflns_limit_k_max 30
_reflns_limit_l_min 0
_reflns_limit_l_max 17
_reflns_threshold_expression >3.00\s(I)
_refine_diff_density_min -1.72
_refine_diff_density_max 0.90
_refine_ls_number_reflns 4765
_refine_ls_number_parameters 380
_refine_ls_R_factor_gt 0.0949
_refine_ls_wR_factor_ref 0.0601
_refine_ls_goodness_of_fit_ref 0.9257
_refine_ls_shift/su_max 0.000284
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.18 1.32 0.799
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method \w/2\q
 
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Cr1 0.5000 0.20365(2) 0.2500 0.0267 1.0000 Uani
 Cl1 0.57620(11) 0.17208(7) 0.68343(11) 0.0969 1.0000 Uani
 F12 0.89005(13) -0.00175(7) 0.51764(11) 0.0411 1.0000 Uani
 F13 0.93810(15) -0.10409(8) 0.46947(11) 0.0524 1.0000 Uani
 F14 0.93359(17) -0.18813(7) 0.59699(15) 0.0571 1.0000 Uani
 F15 0.88787(14) -0.16604(7) 0.77913(14) 0.0488 1.0000 Uani
 F16 0.84333(12) -0.06289(7) 0.8311(1) 0.0355 1.0000 Uani
 F22 0.69191(11) 0.02783(6) 0.57224(11) 0.0336 1.0000 Uani
 F23 0.64740(11) 0.10251(7) 0.43835(11) 0.0366 1.0000 Uani
 F24 0.74838(12) 0.19791(7) 0.42180(12) 0.0399 1.0000 Uani
 F25 0.89715(13) 0.21662(7) 0.53992(13) 0.0424 1.0000 Uani
 F26 0.9408(1) 0.14451(6) 0.67472(11) 0.0305 1.0000 Uani
 F32 0.6671(1) -0.04309(6) 0.74019(11) 0.0317 1.0000 Uani
 F33 0.5213(1) -0.02363(8) 0.85123(12) 0.0413 1.0000 Uani
 F34 0.51296(13) 0.0706(1) 0.95641(13) 0.0535 1.0000 Uani
 F35 0.65235(15) 0.14808(9) 0.94235(15) 0.0587 1.0000 Uani
 F36 0.79696(11) 0.13096(6) 0.83010(11) 0.0351 1.0000 Uani
 O1 0.92052(11) 0.04966(7) 0.77768(11) 0.0224 1.0000 Uani
 C1 0.35778(19) 0.17180(12) 0.2757(2) 0.0342 1.0000 Uani
 C2 0.4180(2) 0.15249(11) 0.3480(2) 0.0332 1.0000 Uani
 C3 0.4530(2) 0.19985(12) 0.39741(18) 0.0336 1.0000 Uani
 C4 0.4147(2) 0.24759(11) 0.3560(2) 0.0342 1.0000 Uani
 C5 0.3548(2) 0.23040(12) 0.2799(2) 0.0351 1.0000 Uani
 C11 0.86001(16) -0.0266(1) 0.67702(17) 0.0212 1.0000 Uani
 C12 0.88661(18) -0.04044(11) 0.58581(17) 0.0267 1.0000 Uani
 C13 0.9116(2) -0.09360(12) 0.55883(18) 0.0339 1.0000 Uani
 C14 0.9107(2) -0.13628(11) 0.6230(2) 0.0358 1.0000 Uani
 C15 0.88778(19) -0.12491(11) 0.7151(2) 0.0308 1.0000 Uani
 C16 0.86363(17) -0.07104(11) 0.73961(17) 0.0251 1.0000 Uani
 C21 0.81856(16) 0.0820(1) 0.63038(16) 0.0203 1.0000 Uani
 C22 0.74358(16) 0.0749(1) 0.56698(17) 0.0240 1.0000 Uani
 C23 0.71960(16) 0.11241(11) 0.49789(17) 0.0258 1.0000 Uani
 C24 0.77094(18) 0.16068(11) 0.48860(17) 0.0268 1.0000 Uani
 C25 0.84560(18) 0.1702(1) 0.54833(18) 0.0270 1.0000 Uani
 C26 0.86696(16) 0.1311(1) 0.61776(17) 0.0220 1.0000 Uani
 C31 0.74226(15) 0.0417(1) 0.78237(16) 0.0207 1.0000 Uani
 C32 0.66808(16) 0.0047(1) 0.78954(17) 0.0237 1.0000 Uani
 C33 0.59103(17) 0.01381(11) 0.84700(18) 0.0288 1.0000 Uani
 C34 0.58600(19) 0.06168(13) 0.9005(2) 0.0349 1.0000 Uani
 C35 0.6565(2) 0.10017(12) 0.8939(2) 0.0343 1.0000 Uani
 C36 0.73115(17) 0.0897(1) 0.83519(17) 0.0250 1.0000 Uani
 C100 0.5000 0.2116(3) 0.7500 0.1004 1.0000 Uani
 B1 0.83575(17) 0.03592(11) 0.71519(18) 0.0189 1.0000 Uani
 H11 0.3218 0.1474 0.2294 0.0321 1.0000 Uiso
 H21 0.4337 0.1123 0.3610 0.0283 1.0000 Uiso
 H31 0.4982 0.1989 0.4527 0.0286 1.0000 Uiso
 H41 0.4275 0.2865 0.3774 0.0285 1.0000 Uiso
 H51 0.3168 0.2554 0.2359 0.0301 1.0000 Uiso
 H100 0.4624 0.2361 0.7069 0.0600 1.0000 Uiso
 H101 0.9082 0.0793 0.8041 0.0500 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
 Cr1 0.0305(3) 0.0242(3) 0.0255(3) 0.0000 0.0037(2) 0.0000
 Cl1 0.1140(11) 0.0901(9) 0.0867(9) -0.0089(7) 0.0063(7) 0.0278(8)
 F12 0.0600(11) 0.0379(9) 0.0256(8) 0.0063(7) 0.0141(7) 0.0170(8)
 F13 0.0787(14) 0.0530(11) 0.0257(8) -0.0121(8) 0.0035(8) 0.028(1)
 F14 0.0830(15) 0.0307(9) 0.0576(12) -0.0150(8) -0.000(1) 0.0195(9)
 F15 0.0618(12) 0.0305(9) 0.0544(11) 0.0136(8) 0.0119(9) 0.0122(8)
 F16 0.0436(9) 0.0385(8) 0.0248(7) 0.0059(6) 0.0104(7) 0.0108(7)
 F22 0.0287(8) 0.0341(8) 0.0378(8) 0.0031(6) -0.0082(6) -0.0114(6)
 F23 0.0285(8) 0.050(1) 0.0309(8) 0.0045(7) -0.0131(6) -0.0053(7)
 F24 0.049(1) 0.0355(9) 0.0344(8) 0.0120(7) -0.0091(7) 0.0027(7)
 F25 0.047(1) 0.0281(8) 0.052(1) 0.0099(7) -0.0112(8) -0.0152(7)
 F26 0.0273(8) 0.0300(8) 0.0340(8) 0.0018(6) -0.0092(6) -0.0101(6)
 F32 0.0252(7) 0.0250(7) 0.0450(9) -0.0064(7) 0.0012(6) -0.0058(6)
 F33 0.0215(7) 0.053(1) 0.050(1) 0.0134(8) 0.0060(7) -0.0119(7)
 F34 0.0361(9) 0.0767(13) 0.0484(11) -0.0040(9) 0.0274(8) 0.0030(9)
 F35 0.0576(12) 0.0572(12) 0.0619(12) -0.031(1) 0.026(1) 0.002(1)
 F36 0.0304(8) 0.0272(8) 0.0479(9) -0.0123(7) 0.0090(7) -0.0062(6)
 O1 0.0165(8) 0.0281(9) 0.0226(8) -0.0042(7) 0.0001(6) -0.0012(6)
 C1 0.0315(14) 0.0344(14) 0.0367(14) -0.0012(11) -0.0000(11) -0.0087(11
 C2 0.0397(15) 0.0278(13) 0.0324(14) 0.0027(11) 0.0075(11) -0.0076(11
 C3 0.0397(15) 0.0387(14) 0.0225(12) -0.0001(11) 0.006(1) -0.0105(12
 C4 0.0386(15) 0.0276(13) 0.0367(14) -0.0087(11) 0.0141(12) -0.0056(11
 C5 0.0302(14) 0.0364(15) 0.0389(15) 0.0019(12) 0.0043(11) 0.0025(11
 C11 0.016(1) 0.0230(11) 0.0246(12) -0.0013(9) 0.0011(8) 0.0011(9)
 C12 0.0273(13) 0.0275(13) 0.0252(12) 0.001(1) -0.001(1) 0.006(1)
 C13 0.0377(15) 0.0397(15) 0.0242(13) -0.0101(11) 0.0007(11) 0.0104(12
 C14 0.0412(15) 0.0253(13) 0.0408(15) -0.0069(11) -0.0010(12) 0.0105(11
 C15 0.0332(14) 0.0234(12) 0.0357(14) 0.004(1) 0.0022(11) 0.006(1)
 C16 0.0215(11) 0.0294(12) 0.0245(12) 0.001(1) 0.0035(9) 0.001(1)
 C21 0.016(1) 0.0240(11) 0.0208(11) -0.0032(9) 0.0004(8) 0.0018(9)
 C22 0.0201(11) 0.0244(12) 0.0273(12) -0.003(1) 0.0019(9) -0.0052(9)
 C23 0.0197(11) 0.0340(13) 0.0237(12) -0.001(1) -0.0032(9) 0.001(1)
 C24 0.0291(13) 0.0271(12) 0.0241(12) 0.004(1) -0.002(1) 0.006(1)
 C25 0.0282(13) 0.0236(12) 0.0294(13) 0.001(1) 0.001(1) -0.004(1)
 C26 0.0179(11) 0.0246(11) 0.0235(11) -0.0037(9) -0.0009(9) -0.0018(9)
 C31 0.0170(11) 0.0240(11) 0.0210(11) 0.0008(9) 0.0003(8) 0.0019(9)
 C32 0.0180(11) 0.0277(12) 0.0256(12) 0.002(1) 0.0014(9) -0.0003(9)
 C33 0.0206(12) 0.0338(13) 0.0320(13) 0.0090(11) 0.002(1) -0.004(1)
 C34 0.0257(13) 0.0473(16) 0.0320(14) 0.0015(12) 0.0123(11) 0.0076(11
 C35 0.0333(14) 0.0370(14) 0.0328(14) -0.0092(11) 0.0090(11) 0.0056(12
 C36 0.0212(12) 0.0268(12) 0.0270(12) -0.005(1) 0.0049(9) -0.0006(9)
 C100 0.144(7) 0.046(3) 0.113(6) 0.0000 0.046(6) 0.0000
 B1 0.0138(11) 0.0232(12) 0.0198(12) -0.002(1) -0.0000(9) -0.0012(9)
_refine_ls_extinction_method
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Cr1 . C1 . 2.198(3)    yes
Cr1 . C1 5_655 2.198(3)    yes
Cr1 . C2 . 2.200(3)    yes
Cr1 . C2 5_655 2.200(3)    yes
Cr1 . C3 . 2.207(3)    yes
Cr1 . C3 5_655 2.207(3)    yes
Cr1 . C4 . 2.212(3)    yes
Cr1 . C4 5_655 2.212(3)    yes
Cr1 . C5 . 2.209(3)    yes
Cr1 . C5 5_655 2.209(3)    yes
Cl1 . C100 . 1.729(4)    yes
F12 . C12 . 1.343(3)    yes
F13 . C13 . 1.351(3)    yes
F14 . C14 . 1.339(3)    yes
F15 . C15 . 1.342(3)    yes
F16 . C16 . 1.349(3)    yes
F22 . C22 . 1.350(3)    yes
F23 . C23 . 1.345(3)    yes
F24 . C24 . 1.340(3)    yes
F25 . C25 . 1.340(3)    yes
F26 . C26 . 1.358(3)    yes
F32 . C32 . 1.344(3)    yes
F33 . C33 . 1.340(3)    yes
F34 . C34 . 1.332(3)    yes
F35 . C35 . 1.342(3)    yes
F36 . C36 . 1.366(3)    yes
O1 . B1 . 1.526(3)    yes
O1 . H101 . 0.8231(16)    no
C1 . C2 . 1.409(4)    yes
C1 . C5 . 1.409(4)    yes
C1 . H11 . 1.015(3)    no
C2 . C3 . 1.423(4)    yes
C2 . H21 . 1.008(3)    no
C3 . C4 . 1.396(4)    yes
C3 . H31 . 1.009(3)    no
C4 . C5 . 1.430(4)    yes
C4 . H41 . 0.998(3)    no
C5 . H51 . 1.017(3)    no
C11 . C12 . 1.394(3)    yes
C11 . C16 . 1.390(3)    yes
C11 . B1 . 1.633(3)    yes
C12 . C13 . 1.380(4)    yes
C13 . C14 . 1.372(4)    yes
C14 . C15 . 1.378(4)    yes
C15 . C16 . 1.383(4)    yes
C21 . C22 . 1.399(3)    yes
C21 . C26 . 1.377(3)    yes
C21 . B1 . 1.652(3)    yes
C22 . C23 . 1.372(4)    yes
C23 . C24 . 1.377(4)    yes
C24 . C25 . 1.372(4)    yes
C25 . C26 . 1.393(3)    yes
C31 . C32 . 1.384(3)    yes
C31 . C36 . 1.385(3)    yes
C31 . B1 . 1.652(3)    yes
C32 . C33 . 1.391(3)    yes
C33 . C34 . 1.380(4)    yes
C34 . C35 . 1.368(4)    yes
C35 . C36 . 1.380(4)    yes
C100 . H100 . 1.000(4)    no
C100 . H100 5_656 1.000(4)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . Cr1 . C1 5_655 139.28(16)    yes
C1 . Cr1 . C2 . 37.38(11)    yes
C1 5_655 Cr1 . C2 . 113.97(11)    yes
C1 . Cr1 . C2 5_655 113.97(11)    yes
C1 5_655 Cr1 . C2 5_655 37.38(11)    yes
C2 . Cr1 . C2 5_655 112.14(15)    yes
C1 . Cr1 . C3 . 62.56(11)    yes
C1 5_655 Cr1 . C3 . 115.60(11)    yes
C2 . Cr1 . C3 . 37.7(1)    yes
C2 5_655 Cr1 . C3 . 138.18(11)    yes
C1 . Cr1 . C3 5_655 115.60(11)    yes
C1 5_655 Cr1 . C3 5_655 62.56(11)    yes
C2 . Cr1 . C3 5_655 138.18(11)    yes
C2 5_655 Cr1 . C3 5_655 37.7(1)    yes
C3 . Cr1 . C3 5_655 175.27(15)    yes
C1 . Cr1 . C4 . 62.6(1)    yes
C1 5_655 Cr1 . C4 . 142.38(11)    yes
C2 . Cr1 . C4 . 62.4(1)    yes
C2 5_655 Cr1 . C4 . 174.46(11)    yes
C3 . Cr1 . C4 . 36.84(11)    yes
C1 . Cr1 . C4 5_655 142.38(11)    yes
C1 5_655 Cr1 . C4 5_655 62.6(1)    yes
C2 . Cr1 . C4 5_655 174.46(11)    yes
C2 5_655 Cr1 . C4 5_655 62.4(1)    yes
C3 . Cr1 . C4 5_655 147.11(11)    yes
C1 . Cr1 . C5 . 37.28(11)    yes
C1 5_655 Cr1 . C5 . 176.28(11)    yes
C2 . Cr1 . C5 . 62.42(11)    yes
C2 5_655 Cr1 . C5 . 141.94(11)    yes
C3 . Cr1 . C5 . 62.34(11)    yes
C1 . Cr1 . C5 5_655 176.28(11)    yes
C1 5_655 Cr1 . C5 5_655 37.28(11)    yes
C2 . Cr1 . C5 5_655 141.94(11)    yes
C2 5_655 Cr1 . C5 5_655 62.42(11)    yes
C3 . Cr1 . C5 5_655 119.23(11)    yes
C3 5_655 Cr1 . C4 . 147.11(11)    yes
C3 5_655 Cr1 . C4 5_655 36.84(11)    yes
C4 . Cr1 . C4 5_655 123.06(14)    yes
C3 5_655 Cr1 . C5 . 119.23(11)    yes
C4 . Cr1 . C5 . 37.72(11)    yes
C4 5_655 Cr1 . C5 . 120.93(11)    yes
C3 5_655 Cr1 . C5 5_655 62.34(11)    yes
C4 . Cr1 . C5 5_655 120.93(11)    yes
C4 5_655 Cr1 . C5 5_655 37.72(11)    yes
C5 . Cr1 . C5 5_655 146.21(16)    yes
B1 . O1 . H101 . 106.28(17)    no
Cr1 . C1 . C2 . 71.40(15)    yes
Cr1 . C1 . C5 . 71.82(16)    yes
C2 . C1 . C5 . 108.4(3)    yes
Cr1 . C1 . H11 . 123.5(2)    no
C2 . C1 . H11 . 125.5(3)    no
C5 . C1 . H11 . 126.1(3)    no
Cr1 . C2 . C1 . 71.23(16)    yes
Cr1 . C2 . C3 . 71.41(15)    yes
C1 . C2 . C3 . 107.7(2)    yes
Cr1 . C2 . H21 . 122.3(2)    no
C1 . C2 . H21 . 125.5(3)    no
C3 . C2 . H21 . 126.8(3)    no
Cr1 . C3 . C2 . 70.90(15)    yes
Cr1 . C3 . C4 . 71.81(15)    yes
C2 . C3 . C4 . 108.3(2)    yes
Cr1 . C3 . H31 . 122.8(2)    no
C2 . C3 . H31 . 125.6(3)    no
C4 . C3 . H31 . 126.1(3)    no
Cr1 . C4 . C3 . 71.35(15)    yes
Cr1 . C4 . C5 . 71.03(16)    yes
C3 . C4 . C5 . 108.0(2)    yes
Cr1 . C4 . H41 . 123.6(2)    no
C3 . C4 . H41 . 124.7(3)    no
C5 . C4 . H41 . 127.3(3)    no
Cr1 . C5 . C1 . 70.90(17)    yes
Cr1 . C5 . C4 . 71.25(16)    yes
C1 . C5 . C4 . 107.6(3)    yes
Cr1 . C5 . H51 . 123.0(2)    no
C1 . C5 . H51 . 125.3(3)    no
C4 . C5 . H51 . 127.1(3)    no
C12 . C11 . C16 . 113.7(2)    yes
C12 . C11 . B1 . 126.1(2)    yes
C16 . C11 . B1 . 120.0(2)    yes
F12 . C12 . C11 . 121.1(2)    yes
F12 . C12 . C13 . 115.3(2)    yes
C11 . C12 . C13 . 123.5(2)    yes
F13 . C13 . C12 . 120.6(3)    yes
F13 . C13 . C14 . 119.3(2)    yes
C12 . C13 . C14 . 120.1(2)    yes
F14 . C14 . C13 . 120.4(3)    yes
F14 . C14 . C15 . 120.5(3)    yes
C13 . C14 . C15 . 119.1(2)    yes
F15 . C15 . C14 . 119.9(2)    yes
F15 . C15 . C16 . 121.0(2)    yes
C14 . C15 . C16 . 119.1(2)    yes
F16 . C16 . C11 . 119.9(2)    yes
F16 . C16 . C15 . 115.8(2)    yes
C11 . C16 . C15 . 124.4(2)    yes
C22 . C21 . C26 . 113.6(2)    yes
C22 . C21 . B1 . 119.6(2)    yes
C26 . C21 . B1 . 126.7(2)    yes
F22 . C22 . C21 . 118.6(2)    yes
F22 . C22 . C23 . 117.2(2)    yes
C21 . C22 . C23 . 124.2(2)    yes
F23 . C23 . C22 . 121.1(2)    yes
F23 . C23 . C24 . 119.4(2)    yes
C22 . C23 . C24 . 119.5(2)    yes
F24 . C24 . C23 . 120.4(2)    yes
F24 . C24 . C25 . 120.3(2)    yes
C23 . C24 . C25 . 119.3(2)    yes
F25 . C25 . C24 . 120.3(2)    yes
F25 . C25 . C26 . 120.6(2)    yes
C24 . C25 . C26 . 119.1(2)    yes
F26 . C26 . C21 . 120.7(2)    yes
F26 . C26 . C25 . 115.0(2)    yes
C21 . C26 . C25 . 124.3(2)    yes
C32 . C31 . C36 . 113.7(2)    yes
C32 . C31 . B1 . 127.5(2)    yes
C36 . C31 . B1 . 118.7(2)    yes
F32 . C32 . C31 . 120.8(2)    yes
F32 . C32 . C33 . 115.9(2)    yes
C31 . C32 . C33 . 123.3(2)    yes
F33 . C33 . C32 . 120.6(2)    yes
F33 . C33 . C34 . 119.4(2)    yes
C32 . C33 . C34 . 120.0(2)    yes
F34 . C34 . C33 . 120.5(3)    yes
F34 . C34 . C35 . 120.6(3)    yes
C33 . C34 . C35 . 118.8(2)    yes
F35 . C35 . C34 . 120.5(2)    yes
F35 . C35 . C36 . 120.3(3)    yes
C34 . C35 . C36 . 119.2(2)    yes
F36 . C36 . C31 . 119.5(2)    yes
F36 . C36 . C35 . 115.6(2)    yes
C31 . C36 . C35 . 124.9(2)    yes
Cl1 . C100 . Cl1 5_656 113.5(4)    yes
Cl1 . C100 . H100 . 108.79(7)    no
Cl1 5_656 C100 . H100 . 108.86(7)    no
Cl1 . C100 . H100 5_656 108.86(7)    no
Cl1 5_656 C100 . H100 5_656 108.79(7)    no
H100 . C100 . H100 5_656 107.9(6)    no
O1 . B1 . C11 . 102.88(17)    yes
O1 . B1 . C21 . 112.91(18)    yes
C11 . B1 . C21 . 113.78(19)    yes
O1 . B1 . C31 . 106.42(18)    yes
C11 . B1 . C31 . 116.32(19)    yes
C21 . B1 . C31 . 104.55(18)    yes

#===end

data_3

_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 14.254(3)
_cell_angle_alpha 90.
_cell_length_b 23.887(5)
_cell_angle_beta  90.52(3)
_cell_length_c 14.073(3)
_cell_angle_gamma 90.
_cell_volume   4791.2
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,y+1/2,z'
 '-x+1/2,-y+1/2,-z'
 '-x,y,-z+1/2'
 'x,-y,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'Fe  '    0.3010    0.8450   11.7695    4.7611
    7.3573    0.3072    3.5222   15.3535    2.3045   76.8805    1.0369
'International_Tables_Vol_IV_Table_2.2B'
 'Cl  '    0.1320    0.1590   11.4604    0.0104
    7.1964    1.1662    6.2556   18.5194    1.6455   47.7784   -9.5574
'International_Tables_Vol_IV_Table_2.2B'
 'B   '    0.0000    0.0010    2.0545   23.2185
    1.3326    1.0210    1.0979   60.3498    0.7068    0.1403   -0.1932
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0080    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'F   '    0.0140    0.0100    3.5392   10.2825
    2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C23.25 H7 B1 Cl0.50 F15 Fe0.50 O1 '
_chemical_formula_moiety
' C23.25 H7 B1 Cl0.50 F15 Fe0.50 O1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   643.74
_cell_measurement_reflns_used        18572
_cell_measurement_theta_min        0
_cell_measurement_theta_max        26.57
_cell_measurement_temperature        125
_cell_formula_units_Z 8
_exptl_crystal_description ' plate '
_exptl_crystal_colour ' blue '
_exptl_crystal_size_min 0.15
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_max 0.45
_exptl_crystal_density_diffrn 1.78
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 2531.57
_exptl_absorpt_coefficient_mu 0.52
_exptl_absorpt_correction_type none
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature          125
_diffrn_reflns_number 4638
_reflns_number_total 4638
_diffrn_reflns_av_R_equivalents 0.04
# Number of reflections with Friedels Law is 4638
# Number of reflections without Friedels Law is 0
_reflns_number_gt 3445
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 26.57
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 17
_reflns_limit_h_min -17
_reflns_limit_h_max 17
_reflns_limit_k_min 0
_reflns_limit_k_max 29
_reflns_limit_l_min 0
_reflns_limit_l_max 17
_reflns_threshold_expression  >3.00\s(I)
_refine_diff_density_min -0.58
_refine_diff_density_max 0.81
_refine_ls_number_reflns 3445
_refine_ls_number_parameters 383
_refine_ls_R_factor_gt 0.0551
_refine_ls_wR_factor_ref 0.0629
_refine_ls_goodness_of_fit_ref 0.7758
_refine_ls_shift/su_max 0.000309
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.22 1.16 0.763
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method \w/2\q
 
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 Fe1 0.5000 0.69925(3) 0.7500 0.0215 1.0000 Uani
 Cl1 0.5774(3) 0.32888(15) 0.6833(3) 0.0873 0.5000 Uani
 F12 0.84151(15) 0.56363(8) 0.83565(15) 0.0315 1.0000 Uani
 F13 0.88613(18) 0.66785(9) 0.78518(18) 0.0437 1.0000 Uani
 F14 0.93295(19) 0.69125(9) 0.6018(2) 0.0484 1.0000 Uani
 F15 0.93775(18) 0.6072(1) 0.47177(16) 0.0443 1.0000 Uani
 F16 0.89039(16) 0.50369(9) 0.51875(15) 0.0359 1.0000 Uani
 F22 0.66602(13) 0.54265(8) 0.74464(15) 0.0273 1.0000 Uani
 F23 0.51811(13) 0.51979(9) 0.85281(16) 0.0351 1.0000 Uani
 F24 0.50978(17) 0.42301(11) 0.9539(2) 0.0508 1.0000 Uani
 F25 0.65232(17) 0.34685(11) 0.9397(2) 0.0524 1.0000 Uani
 F26 0.79909(13) 0.36756(8) 0.83018(15) 0.0310 1.0000 Uani
 F32 0.94144(13) 0.35611(8) 0.67380(14) 0.0267 1.0000 Uani
 F33 0.89644(15) 0.28385(8) 0.53742(16) 0.0332 1.0000 Uani
 F34 0.74577(15) 0.30263(8) 0.42091(15) 0.0322 1.0000 Uani
 F35 0.64606(13) 0.39921(9) 0.43858(14) 0.0299 1.0000 Uani
 F36 0.69200(13) 0.47419(8) 0.57385(14) 0.0287 1.0000 Uani
 O1 0.92078(14) 0.45089(9) 0.77980(16) 0.0226 1.0000 Uani
 C1 0.6362(2) 0.66944(14) 0.7281(3) 0.0281 1.0000 Uani
 C2 0.5757(2) 0.64970(14) 0.6551(3) 0.0289 1.0000 Uani
 C3 0.5375(2) 0.69709(15) 0.6067(2) 0.0286 1.0000 Uani
 C4 0.5757(2) 0.74588(14) 0.6490(3) 0.0290 1.0000 Uani
 C5 0.6357(2) 0.72874(15) 0.7249(3) 0.0301 1.0000 Uani
 C11 0.8591(2) 0.52790(13) 0.6796(2) 0.0207 1.0000 Uani
 C12 0.8626(2) 0.57221(14) 0.7436(3) 0.0262 1.0000 Uani
 C13 0.8860(2) 0.62675(14) 0.7187(3) 0.0308 1.0000 Uani
 C14 0.9096(3) 0.63892(15) 0.6276(3) 0.0330 1.0000 Uani
 C15 0.9111(3) 0.59617(15) 0.5616(3) 0.0311 1.0000 Uani
 C16 0.8863(2) 0.54231(14) 0.5884(3) 0.0258 1.0000 Uani
 C21 0.7422(2) 0.45756(12) 0.7851(2) 0.0204 1.0000 Uani
 C22 0.6670(2) 0.49380(13) 0.7930(2) 0.0215 1.0000 Uani
 C23 0.5895(2) 0.48312(14) 0.8479(3) 0.0269 1.0000 Uani
 C24 0.5844(2) 0.43362(16) 0.8992(3) 0.0311 1.0000 Uani
 C25 0.6562(3) 0.39574(16) 0.8928(3) 0.0345 1.0000 Uani
 C26 0.7318(2) 0.40819(13) 0.8360(2) 0.0242 1.0000 Uani
 C31 0.8186(2) 0.41917(13) 0.6309(2) 0.0199 1.0000 Uani
 C32 0.8670(2) 0.36964(13) 0.6172(2) 0.0214 1.0000 Uani
 C33 0.8447(2) 0.33067(13) 0.5471(3) 0.0250 1.0000 Uani
 C34 0.7692(2) 0.34013(13) 0.4883(2) 0.0241 1.0000 Uani
 C35 0.7186(2) 0.38909(13) 0.4979(2) 0.0221 1.0000 Uani
 C36 0.7439(2) 0.42677(13) 0.5680(2) 0.0221 1.0000 Uani
 C100 0.5000 0.2895(8) 0.7500 0.0996 0.5000 Uani
 B1 0.8356(2) 0.46473(14) 0.7172(3) 0.0200 1.0000 Uani
 H11 0.6733 0.6454 0.7746 0.0276 1.0000 Uiso
 H21 0.5617 0.6095 0.6411 0.0288 1.0000 Uiso
 H31 0.4924 0.6954 0.5511 0.0291 1.0000 Uiso
 H41 0.5620 0.7854 0.6297 0.0260 1.0000 Uiso
 H51 0.6726 0.7544 0.7688 0.0292 1.0000 Uiso
 H100 0.4634 0.2622 0.7058 0.0600 1.0000 Uiso
 H101 0.9740 0.4509 0.7550 0.0500 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
 Fe1 0.0280(3) 0.0153(3) 0.0211(4) 0.0000 -0.0007(2) 0.0000
 Cl1 0.107(3) 0.079(2) 0.076(2) 0.0073(16) 0.008(2) -0.0210(18
 F12 0.0408(11) 0.028(1) 0.0257(11) -0.0060(8) 0.0073(9) -0.0079(8)
 F13 0.0606(15) 0.0261(11) 0.0446(15) -0.0132(9) 0.0142(12) -0.009(1)
 F14 0.0665(16) 0.0249(11) 0.0537(16) 0.014(1) 0.0004(12) -0.015(1)
 F15 0.0635(15) 0.0419(13) 0.0274(12) 0.0100(9) 0.001(1) -0.0207(11
 F16 0.0520(13) 0.0325(11) 0.0235(11) -0.0046(8) 0.0103(9) -0.0130(9)
 F22 0.0248(9) 0.0205(9) 0.0366(12) 0.0037(8) -0.0012(8) 0.0034(7)
 F23 0.0241(9) 0.0374(11) 0.0436(13) -0.0053(9) 0.0035(9) 0.0084(8)
 F24 0.0370(12) 0.0618(16) 0.0540(17) 0.0174(12) 0.0240(11) 0.0053(11
 F25 0.0490(14) 0.0460(14) 0.0626(18) 0.0298(12) 0.0238(13) 0.0030(11
 F26 0.029(1) 0.024(1) 0.0399(13) 0.0103(8) 0.0063(9) 0.0063(8)
 F32 0.0263(9) 0.0251(9) 0.0285(11) -0.0008(8) -0.0073(8) 0.0072(7)
 F33 0.0423(12) 0.0220(9) 0.0352(12) -0.0063(8) -0.0078(9) 0.0107(8)
 F34 0.0402(11) 0.028(1) 0.0286(11) -0.0078(8) -0.0066(9) -0.0028(8)
 F35 0.0242(9) 0.0375(11) 0.0278(11) -0.0031(8) -0.0076(8) 0.0049(8)
 F36 0.0270(9) 0.028(1) 0.0314(11) -0.0016(8) -0.0046(8) 0.0088(8)
 O1 0.018(1) 0.0267(11) 0.0231(12) -0.0000(9) 0.0009(9) 0.0024(8)
 C1 0.0301(17) 0.0235(16) 0.031(2) 0.0009(13) 0.0002(14) 0.0048(13
 C2 0.0360(18) 0.0241(17) 0.0266(19) -0.0027(13) 0.0046(14) 0.0047(13
 C3 0.0342(17) 0.0297(17) 0.0219(17) 0.0009(13) 0.0032(13) 0.0047(14
 C4 0.0355(18) 0.0221(16) 0.0296(19) 0.0057(13) 0.0089(14) 0.0034(13
 C5 0.0291(17) 0.0272(17) 0.034(2) -0.0039(14) 0.0019(15) -0.0022(13
 C11 0.0189(13) 0.0215(14) 0.0218(16) 0.0025(12) -0.0017(11) -0.0000(11
 C12 0.0242(15) 0.0305(17) 0.0241(19) -0.0010(13) 0.0050(13) -0.0015(13
 C13 0.0308(18) 0.0222(16) 0.040(2) -0.0088(14) -0.0003(15) -0.0030(13
 C14 0.0370(18) 0.0229(16) 0.039(2) 0.0082(14) 0.0014(16) -0.0057(14
 C15 0.0373(18) 0.0337(18) 0.0223(18) 0.0104(14) 0.0009(14) -0.0084(14
 C16 0.0279(16) 0.0230(16) 0.0263(18) 0.0011(12) -0.0008(13) -0.0037(12
 C21 0.0196(14) 0.0203(14) 0.0212(16) -0.0002(11) -0.0006(12) 0.0015(11
 C22 0.0239(14) 0.0196(14) 0.0210(16) -0.0016(11) -0.0005(12) -0.0008(12
 C23 0.0234(15) 0.0297(17) 0.0275(19) -0.0050(13) -0.0004(13) 0.0048(13
 C24 0.0241(16) 0.041(2) 0.028(2) 0.0034(15) 0.0070(14) -0.0025(14
 C25 0.0347(18) 0.0340(19) 0.035(2) 0.0113(15) 0.0059(15) -0.0029(15
 C26 0.0219(15) 0.0250(16) 0.0258(18) 0.0039(12) 0.0035(12) 0.0033(12
 C31 0.0186(13) 0.0203(14) 0.0209(16) 0.0005(11) 0.0025(11) -0.0027(11
 C32 0.0197(14) 0.0218(15) 0.0228(17) 0.0024(12) -0.0023(12) -0.0014(11
 C33 0.0296(16) 0.0196(16) 0.0258(18) 0.0003(12) -0.0003(13) 0.0015(12
 C34 0.0278(16) 0.0226(15) 0.0219(17) -0.0030(12) -0.0012(13) -0.0057(12
 C35 0.0211(14) 0.0233(15) 0.0218(16) 0.0026(12) -0.0011(12) -0.0003(12
 C36 0.0208(14) 0.0211(15) 0.0246(17) 0.0013(12) 0.0051(12) 0.0019(11
 C100 0.128(18) 0.05(1) 0.121(19) 0.0000 0.043(15) 0.0000
 B1 0.0212(15) 0.0181(15) 0.0207(18) 0.0034(12) 0.0017(13) 0.0010(12
_refine_ls_extinction_method
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Fe1 . C1 . 2.094(3)    yes
Fe1 . C1 5_656 2.094(3)    yes
Fe1 . C2 . 2.091(3)    yes
Fe1 . C2 5_656 2.091(3)    yes
Fe1 . C3 . 2.092(3)    yes
Fe1 . C3 5_656 2.092(3)    yes
Fe1 . C4 . 2.110(3)    yes
Fe1 . C4 5_656 2.110(3)    yes
Fe1 . C5 . 2.092(3)    yes
Fe1 . C5 5_656 2.092(3)    yes
Cl1 . C100 . 1.733(11)    yes
F12 . C12 . 1.349(4)    yes
F13 . C13 . 1.356(4)    yes
F14 . C14 . 1.344(4)    yes
F15 . C15 . 1.349(4)    yes
F16 . C16 . 1.347(4)    yes
F22 . C22 . 1.351(4)    yes
F23 . C23 . 1.344(4)    yes
F24 . C24 . 1.344(4)    yes
F25 . C25 . 1.342(4)    yes
F26 . C26 . 1.368(4)    yes
F32 . C32 . 1.360(3)    yes
F33 . C33 . 1.347(4)    yes
F34 . C34 . 1.345(4)    yes
F35 . C35 . 1.345(4)    yes
F36 . C36 . 1.356(4)    yes
O1 . B1 . 1.530(4)    yes
O1 . H101 . 0.837(2)    no
C1 . C2 . 1.417(5)    yes
C1 . C5 . 1.417(5)    yes
C1 . H11 . 1.015(3)    no
C2 . C3 . 1.426(5)    yes
C2 . H21 . 1.001(3)    no
C3 . C4 . 1.415(5)    yes
C3 . H31 . 1.010(3)    no
C4 . C5 . 1.422(5)    yes
C4 . H41 . 1.001(3)    no
C5 . H51 . 1.015(4)    no
C11 . C12 . 1.390(5)    yes
C11 . C16 . 1.388(5)    yes
C11 . B1 . 1.635(4)    yes
C12 . C13 . 1.390(5)    yes
C13 . C14 . 1.360(6)    yes
C14 . C15 . 1.381(6)    yes
C15 . C16 . 1.387(5)    yes
C21 . C22 . 1.384(4)    yes
C21 . C26 . 1.389(4)    yes
C21 . B1 . 1.653(5)    yes
C22 . C23 . 1.378(5)    yes
C23 . C24 . 1.387(5)    yes
C24 . C25 . 1.369(5)    yes
C25 . C26 . 1.380(5)    yes
C31 . C32 . 1.384(4)    yes
C31 . C36 . 1.391(4)    yes
C31 . B1 . 1.647(5)    yes
C32 . C33 . 1.391(4)    yes
C33 . C34 . 1.370(5)    yes
C34 . C35 . 1.381(5)    yes
C35 . C36 . 1.381(4)    yes
C100 . H100 . 1.040(12)    no
C100 . H100 5_656 1.040(12)    no
H101 . H101 5_756 1.    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . Fe1 . C1 5_656 140.23(19)    yes
C1 . Fe1 . C2 . 39.57(14)    yes
C1 5_656 Fe1 . C2 . 112.70(14)    yes
C1 . Fe1 . C2 5_656 112.70(14)    yes
C1 5_656 Fe1 . C2 5_656 39.57(14)    yes
C2 . Fe1 . C2 5_656 111.1(2)    yes
C1 . Fe1 . C3 . 66.68(14)    yes
C1 5_656 Fe1 . C3 . 112.28(14)    yes
C2 . Fe1 . C3 . 39.87(14)    yes
C2 5_656 Fe1 . C3 . 137.70(14)    yes
C1 . Fe1 . C3 5_656 112.28(14)    yes
C1 5_656 Fe1 . C3 5_656 66.68(14)    yes
C2 . Fe1 . C3 5_656 137.70(14)    yes
C2 5_656 Fe1 . C3 5_656 39.87(14)    yes
C3 . Fe1 . C3 5_656 177.18(19)    yes
C1 . Fe1 . C4 . 66.43(13)    yes
C1 5_656 Fe1 . C4 . 139.39(14)    yes
C2 . Fe1 . C4 . 66.36(13)    yes
C2 5_656 Fe1 . C4 . 177.04(15)    yes
C3 . Fe1 . C4 . 39.37(14)    yes
C1 . Fe1 . C4 5_656 139.39(14)    yes
C1 5_656 Fe1 . C4 5_656 66.43(13)    yes
C2 . Fe1 . C4 5_656 177.04(15)    yes
C2 5_656 Fe1 . C4 5_656 66.36(13)    yes
C3 . Fe1 . C4 5_656 143.05(14)    yes
C1 . Fe1 . C5 . 39.59(13)    yes
C1 5_656 Fe1 . C5 . 178.71(15)    yes
C2 . Fe1 . C5 . 66.38(14)    yes
C2 5_656 Fe1 . C5 . 141.42(14)    yes
C3 . Fe1 . C5 . 66.43(14)    yes
C1 . Fe1 . C5 5_656 178.71(15)    yes
C1 5_656 Fe1 . C5 5_656 39.59(13)    yes
C2 . Fe1 . C5 5_656 141.42(14)    yes
C2 5_656 Fe1 . C5 5_656 66.38(14)    yes
C3 . Fe1 . C5 5_656 114.61(14)    yes
C3 5_656 Fe1 . C4 . 143.05(14)    yes
C3 5_656 Fe1 . C4 5_656 39.37(14)    yes
C4 . Fe1 . C4 5_656 116.25(19)    yes
C3 5_656 Fe1 . C5 . 114.61(14)    yes
C4 . Fe1 . C5 . 39.56(14)    yes
C4 5_656 Fe1 . C5 . 114.53(13)    yes
C3 5_656 Fe1 . C5 5_656 66.43(14)    yes
C4 . Fe1 . C5 5_656 114.53(13)    yes
C4 5_656 Fe1 . C5 5_656 39.56(14)    yes
C5 . Fe1 . C5 5_656 140.64(19)    yes
B1 . O1 . H101 . 118.5(2)    no
Fe1 . C1 . C2 . 70.12(19)    yes
Fe1 . C1 . C5 . 70.1(2)    yes
C2 . C1 . C5 . 107.8(3)    yes
Fe1 . C1 . H11 . 125.1(3)    no
C2 . C1 . H11 . 126.1(3)    no
C5 . C1 . H11 . 126.1(3)    no
Fe1 . C2 . C1 . 70.3(2)    yes
Fe1 . C2 . C3 . 70.1(2)    yes
C1 . C2 . C3 . 108.0(3)    yes
Fe1 . C2 . H21 . 124.5(3)    no
C1 . C2 . H21 . 125.5(3)    no
C3 . C2 . H21 . 126.5(4)    no
Fe1 . C3 . C2 . 70.1(2)    yes
Fe1 . C3 . C4 . 71.0(2)    yes
C2 . C3 . C4 . 108.0(3)    yes
Fe1 . C3 . H31 . 125.6(3)    no
C2 . C3 . H31 . 125.2(3)    no
C4 . C3 . H31 . 126.8(3)    no
Fe1 . C4 . C3 . 69.6(2)    yes
Fe1 . C4 . C5 . 69.5(2)    yes
C3 . C4 . C5 . 107.7(3)    yes
Fe1 . C4 . H41 . 125.6(3)    no
C3 . C4 . H41 . 126.1(4)    no
C5 . C4 . H41 . 126.2(4)    no
Fe1 . C5 . C1 . 70.3(2)    yes
Fe1 . C5 . C4 . 70.9(2)    yes
C1 . C5 . C4 . 108.4(3)    yes
Fe1 . C5 . H51 . 125.2(3)    no
C1 . C5 . H51 . 125.6(4)    no
C4 . C5 . H51 . 126.1(3)    no
C12 . C11 . C16 . 113.7(3)    yes
C12 . C11 . B1 . 120.0(3)    yes
C16 . C11 . B1 . 126.0(3)    yes
F12 . C12 . C11 . 120.0(3)    yes
F12 . C12 . C13 . 116.1(3)    yes
C11 . C12 . C13 . 123.9(3)    yes
F13 . C13 . C12 . 120.2(3)    yes
F13 . C13 . C14 . 119.8(3)    yes
C12 . C13 . C14 . 120.0(3)    yes
F14 . C14 . C13 . 121.2(4)    yes
F14 . C14 . C15 . 120.0(4)    yes
C13 . C14 . C15 . 118.8(3)    yes
F15 . C15 . C14 . 119.5(3)    yes
F15 . C15 . C16 . 120.7(3)    yes
C14 . C15 . C16 . 119.8(3)    yes
F16 . C16 . C11 . 121.1(3)    yes
F16 . C16 . C15 . 115.1(3)    yes
C11 . C16 . C15 . 123.7(3)    yes
C22 . C21 . C26 . 113.7(3)    yes
C22 . C21 . B1 . 127.6(3)    yes
C26 . C21 . B1 . 118.5(3)    yes
F22 . C22 . C21 . 120.3(3)    yes
F22 . C22 . C23 . 116.0(3)    yes
C21 . C22 . C23 . 123.7(3)    yes
F23 . C23 . C22 . 121.2(3)    yes
F23 . C23 . C24 . 119.1(3)    yes
C22 . C23 . C24 . 119.7(3)    yes
F24 . C24 . C23 . 120.3(3)    yes
F24 . C24 . C25 . 120.6(3)    yes
C23 . C24 . C25 . 119.2(3)    yes
F25 . C25 . C24 . 120.6(3)    yes
F25 . C25 . C26 . 120.6(3)    yes
C24 . C25 . C26 . 118.9(3)    yes
F26 . C26 . C21 . 119.5(3)    yes
F26 . C26 . C25 . 115.7(3)    yes
C21 . C26 . C25 . 124.8(3)    yes
C32 . C31 . C36 . 113.7(3)    yes
C32 . C31 . B1 . 126.7(3)    yes
C36 . C31 . B1 . 119.3(3)    yes
F32 . C32 . C31 . 120.6(3)    yes
F32 . C32 . C33 . 115.3(3)    yes
C31 . C32 . C33 . 124.0(3)    yes
F33 . C33 . C32 . 120.4(3)    yes
F33 . C33 . C34 . 120.2(3)    yes
C32 . C33 . C34 . 119.4(3)    yes
F34 . C34 . C33 . 120.4(3)    yes
F34 . C34 . C35 . 120.4(3)    yes
C33 . C34 . C35 . 119.2(3)    yes
F35 . C35 . C34 . 119.4(3)    yes
F35 . C35 . C36 . 121.4(3)    yes
C34 . C35 . C36 . 119.2(3)    yes
F36 . C36 . C31 . 119.0(3)    yes
F36 . C36 . C35 . 116.7(3)    yes
C31 . C36 . C35 . 124.3(3)    yes
Cl1 . C100 . Cl1 5_656 114.3(11)    yes
Cl1 . C100 . H100 . 109.57(14)    no
Cl1 5_656 C100 . H100 . 110.33(15)    no
Cl1 . C100 . H100 5_656 110.33(15)    no
Cl1 5_656 C100 . H100 5_656 109.57(14)    no
H100 . C100 . H100 5_656 102.1(16)    no
O1 . B1 . C11 . 102.8(2)    yes
O1 . B1 . C21 . 106.5(2)    yes
C11 . B1 . C21 . 116.8(3)    yes
O1 . B1 . C31 . 113.1(2)    yes
C11 . B1 . C31 . 113.6(3)    yes
C21 . B1 . C31 . 104.1(2)    yes
O1 . H101 . H101 5_756 166.08(15)    no
#===end

data_4
 
_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 14.2530(9)
_cell_angle_alpha 90.
_cell_length_b 24.1780(9)
_cell_angle_beta  90.000(3)
_cell_length_c 14.1350(8)
_cell_angle_gamma 90.
_cell_volume   4871.0
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,y+1/2,z'
 '-x+1/2,-y+1/2,-z'
 '-x,y,-z+1/2'
 'x,-y,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'Co  '    0.2990    0.9730   12.2841    4.2791
    7.3409    0.2784    4.0034   13.5359    2.3488   71.1692    1.0118
'International_Tables_Vol_IV_Table_2.2B'
 'B   '    0.0000    0.0010    2.0545   23.2185
    1.3326    1.0210    1.0979   60.3498    0.7068    0.1403   -0.1932
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0080    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'Cl  '    0.1320    0.1590   11.4604    0.0104
    7.1964    1.1662    6.2556   18.5194    1.6455   47.7784   -9.5574
'International_Tables_Vol_IV_Table_2.2B'
 'F   '    0.0140    0.0100    3.5392   10.2825
    2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C23.50 H7 B1 Cl1 Co0.50 F15 O1 '
_chemical_formula_moiety
' C23.50 H7 B1 Cl1 Co0.50 F15 O1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   666.01
_cell_measurement_reflns_used    14459
_cell_measurement_theta_min        0
_cell_measurement_theta_max       27
_cell_measurement_temperature      150
_cell_formula_units_Z 8
_exptl_crystal_description ' irregular '
_exptl_crystal_colour ' yellow '
_exptl_crystal_size_min 0.15
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_max 0.40
_exptl_crystal_density_diffrn 1.82
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 2616.09
_exptl_absorpt_coefficient_mu 0.61
_exptl_absorpt_correction_type refdelf
_exptl_absorpt_process_details 'refined from delta-F (Walker & Stuart , 1983)'
_exptl_absorpt_correction_T_min 0.79
_exptl_absorpt_correction_T_max 0.91
# Sheldrick geometric definitions 0.91 0.91
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature        150
_diffrn_reflns_number 4385
_reflns_number_total 4385
_diffrn_reflns_av_R_equivalents 0.00
# Number of reflections with Friedels Law is 4385
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 5087
_diffrn_measured_fraction_theta_max 0.862
_reflns_number_gt 2619
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 26.57
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 17
_reflns_limit_h_min -17
_reflns_limit_h_max 17
_reflns_limit_k_min 0
_reflns_limit_k_max 30
_reflns_limit_l_min 0
_reflns_limit_l_max 17
_reflns_threshold_expression  >6.00\s(I)
_refine_diff_density_min -0.59
_refine_diff_density_max 0.62
_refine_ls_number_reflns 2619
_refine_ls_number_parameters 388
_refine_ls_R_factor_gt 0.0792
_refine_ls_wR_factor_ref 0.0874
_refine_ls_goodness_of_fit_ref 0.8863
_refine_ls_shift/su_max 0.000205
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 2.33 1.11 1.61
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71069
_diffrn_measurement_method \wA
 
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 Co1 0.5000 0.30188(4) 0.7500 0.0230 1.0000 Uani
 Cl1 0.5770(3) 0.67316(17) 0.8158(3) 0.1097 1.0000 Uani
 F12 0.1081(3) 0.49863(17) 0.5189(2) 0.0407 1.0000 Uani
 F13 0.0593(3) 0.3968(2) 0.4708(3) 0.0530 1.0000 Uani
 F14 0.0660(4) 0.31361(17) 0.5992(4) 0.0572 1.0000 Uani
 F15 0.1134(4) 0.33559(18) 0.7819(3) 0.0553 1.0000 Uani
 F16 0.1583(3) 0.43817(16) 0.8339(3) 0.0368 1.0000 Uani
 F22 0.2022(3) 0.63064(15) 0.8336(3) 0.0373 1.0000 Uani
 F23 0.3480(3) 0.6485(2) 0.9461(4) 0.0591 1.0000 Uani
 F24 0.4891(3) 0.5723(2) 0.9585(3) 0.0542 1.0000 Uani
 F25 0.4805(2) 0.47891(18) 0.8522(3) 0.0425 1.0000 Uani
 F26 0.3332(2) 0.45870(14) 0.7420(3) 0.0310 1.0000 Uani
 F32 0.0604(2) 0.64438(14) 0.6750(3) 0.0292 1.0000 Uani
 F33 0.1046(3) 0.71537(15) 0.5388(3) 0.0382 1.0000 Uani
 F34 0.2530(3) 0.69582(17) 0.4220(3) 0.0405 1.0000 Uani
 F35 0.3515(2) 0.60023(16) 0.4391(3) 0.0342 1.0000 Uani
 F36 0.3065(2) 0.52695(16) 0.5744(3) 0.0350 1.0000 Uani
 O1 0.0795(2) 0.55013(17) 0.7784(3) 0.0228 1.0000 Uani
 C1 0.4279(5) 0.3506(3) 0.6568(5) 0.0366 1.0000 Uani
 C2 0.4651(5) 0.3031(3) 0.6102(4) 0.0336 1.0000 Uani
 C3 0.4282(5) 0.2557(3) 0.6534(5) 0.0364 1.0000 Uani
 C4 0.3678(5) 0.2733(3) 0.7282(5) 0.0369 1.0000 Uani
 C5 0.3673(5) 0.3320(3) 0.7300(5) 0.0355 1.0000 Uani
 C11 0.1401(4) 0.4744(2) 0.6789(4) 0.0220 1.0000 Uani
 C12 0.1126(4) 0.4600(3) 0.5880(4) 0.0275 1.0000 Uani
 C13 0.0864(5) 0.4076(3) 0.5605(4) 0.0334 1.0000 Uani
 C14 0.0886(5) 0.3653(3) 0.6244(5) 0.0388 1.0000 Uani
 C15 0.1134(5) 0.3765(3) 0.7166(5) 0.0337 1.0000 Uani
 C16 0.1361(4) 0.4302(2) 0.7423(4) 0.0268 1.0000 Uani
 C21 0.2569(4) 0.5429(2) 0.7855(4) 0.0221 1.0000 Uani
 C22 0.2688(4) 0.5898(3) 0.8390(4) 0.0248 1.0000 Uani
 C23 0.3436(5) 0.6007(3) 0.8966(5) 0.0362 1.0000 Uani
 C24 0.4153(4) 0.5629(3) 0.9034(4) 0.0326 1.0000 Uani
 C25 0.4103(4) 0.5161(3) 0.8483(5) 0.0310 1.0000 Uani
 C26 0.3325(4) 0.5061(2) 0.7921(4) 0.0229 1.0000 Uani
 C31 0.1811(4) 0.5817(2) 0.6323(4) 0.0191 1.0000 Uani
 C32 0.1346(4) 0.6305(2) 0.6180(4) 0.0222 1.0000 Uani
 C33 0.1553(4) 0.6690(3) 0.5482(4) 0.0292 1.0000 Uani
 C34 0.2304(4) 0.6593(3) 0.4889(4) 0.0280 1.0000 Uani
 C35 0.2799(4) 0.6109(2) 0.4987(4) 0.0230 1.0000 Uani
 C36 0.2552(4) 0.5734(2) 0.5680(4) 0.0235 1.0000 Uani
 C100 0.5000 0.7114(6) 0.7500 0.1142 1.0000 Uani
 B1 0.1632(4) 0.5356(3) 0.7172(5) 0.0206 1.0000 Uani
 H100 0.5367 0.7364 0.7064 0.0600 1.0000 Uiso
 H101 0.1027 0.5764 0.8084 0.0500 1.0000 Uiso
 H11 0.4415 0.3898 0.6407 0.0356 1.0000 Uiso
 H21 0.5100 0.3036 0.5560 0.0324 1.0000 Uiso
 H31 0.4419 0.2169 0.6349 0.0376 1.0000 Uiso
 H41 0.3321 0.2485 0.7717 0.0373 1.0000 Uiso
 H51 0.3308 0.3558 0.7743 0.0359 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
 Co1 0.0284(6) 0.0166(5) 0.0239(6) 0.0000 0.0027(4) 0.0000
 Cl1 0.130(3) 0.101(3) 0.098(3) 0.009(2) -0.005(2) 0.029(2)
 F12 0.058(3) 0.041(2) 0.023(2) 0.0080(16) -0.0115(17) -0.0166(19
 F13 0.075(3) 0.059(3) 0.024(2) -0.0137(19) -0.005(2) -0.027(2)
 F14 0.082(4) 0.030(2) 0.059(3) -0.0137(19) 0.001(3) -0.018(2)
 F15 0.073(3) 0.035(2) 0.058(3) 0.013(2) -0.013(2) -0.013(2)
 F16 0.046(2) 0.039(2) 0.0251(19) 0.0093(16) -0.0118(16) -0.0112(17
 F22 0.0302(19) 0.032(2) 0.049(2) -0.0147(17) -0.0073(17) 0.0054(15
 F23 0.050(3) 0.061(3) 0.066(3) -0.032(2) -0.026(2) -0.001(2)
 F24 0.032(2) 0.079(3) 0.052(3) -0.002(2) -0.0259(19) -0.003(2)
 F25 0.0198(18) 0.057(3) 0.051(3) 0.010(2) -0.0053(17) 0.0110(17
 F26 0.0220(17) 0.0282(18) 0.043(2) -0.0052(15) 0.0011(15) 0.0049(14
 F32 0.0271(18) 0.0297(18) 0.0308(19) 0.0016(14) 0.0117(14) 0.0117(14
 F33 0.044(2) 0.0255(18) 0.045(2) 0.0047(17) 0.0095(18) 0.0129(16
 F34 0.050(2) 0.036(2) 0.036(2) 0.0140(17) 0.0114(17) -0.0064(17
 F35 0.0239(18) 0.051(2) 0.0282(19) 0.0046(17) 0.0113(14) 0.0053(16
 F36 0.0279(19) 0.039(2) 0.038(2) 0.0056(16) 0.0107(15) 0.0149(16
 O1 0.0130(18) 0.033(2) 0.022(2) -0.0033(17) -0.0003(15) 0.0021(15
 C1 0.048(4) 0.027(3) 0.035(4) 0.009(3) -0.004(3) 0.010(3)
 C2 0.043(4) 0.036(3) 0.022(3) -0.003(3) -0.001(3) 0.012(3)
 C3 0.039(4) 0.035(4) 0.035(4) -0.012(3) -0.007(3) 0.008(3)
 C4 0.032(3) 0.040(4) 0.039(4) 0.001(3) -0.012(3) -0.006(3)
 C5 0.034(3) 0.037(4) 0.035(4) 0.001(3) 0.001(3) 0.013(3)
 C11 0.012(2) 0.030(3) 0.023(3) -0.002(2) 0.000(2) 0.003(2)
 C12 0.023(3) 0.032(3) 0.028(3) 0.002(2) 0.002(2) -0.003(2)
 C13 0.038(3) 0.039(3) 0.023(3) -0.005(3) 0.002(3) -0.009(3)
 C14 0.046(4) 0.027(3) 0.044(4) -0.012(3) -0.001(3) -0.008(3)
 C15 0.034(3) 0.028(3) 0.038(4) 0.008(3) -0.007(3) -0.006(3)
 C16 0.026(3) 0.031(3) 0.023(3) -0.000(2) -0.004(2) -0.009(2)
 C21 0.018(3) 0.029(3) 0.020(3) -0.003(2) 0.002(2) 0.003(2)
 C22 0.018(3) 0.031(3) 0.026(3) -0.006(2) -0.001(2) 0.007(2)
 C23 0.033(3) 0.038(4) 0.038(4) -0.011(3) -0.013(3) -0.002(3)
 C24 0.022(3) 0.048(4) 0.028(3) -0.000(3) -0.012(2) -0.006(3)
 C25 0.019(3) 0.040(4) 0.034(3) 0.014(3) -0.004(2) 0.007(3)
 C26 0.020(3) 0.024(3) 0.025(3) 0.003(2) -0.000(2) -0.003(2)
 C31 0.016(2) 0.023(3) 0.019(3) -0.000(2) -0.0007(19) -0.003(2)
 C32 0.024(3) 0.023(3) 0.019(3) -0.002(2) 0.008(2) 0.001(2)
 C33 0.031(3) 0.027(3) 0.030(3) 0.008(2) 0.000(2) 0.001(2)
 C34 0.029(3) 0.029(3) 0.026(3) -0.001(2) 0.004(2) -0.006(2)
 C35 0.015(2) 0.030(3) 0.024(3) -0.000(2) 0.003(2) -0.001(2)
 C36 0.016(3) 0.028(3) 0.027(3) -0.003(2) 0.000(2) 0.006(2)
 C100 0.148(18) 0.033(7) 0.16(2) 0.0000 -0.033(16) 0.0000
 B1 0.012(3) 0.026(3) 0.024(3) 0.002(2) 0.003(2) -0.003(2)
_refine_ls_extinction_method
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Co1 . C1 . 2.044(6)    yes
Co1 . C1 5_656 2.044(6)    yes
Co1 . C2 . 2.039(6)    yes
Co1 . C2 5_656 2.039(6)    yes
Co1 . C3 . 2.040(7)    yes
Co1 . C3 5_656 2.040(7)    yes
Co1 . C4 . 2.031(7)    yes
Co1 . C4 5_656 2.031(7)    yes
Co1 . C5 . 2.046(6)    yes
Co1 . C5 5_656 2.046(6)    yes
Cl1 . C100 . 1.710(9)    yes
F12 . C12 . 1.354(7)    yes
F13 . C13 . 1.351(7)    yes
F14 . C14 . 1.339(7)    yes
F15 . C15 . 1.352(8)    yes
F16 . C16 . 1.347(7)    yes
F22 . C22 . 1.372(7)    yes
F23 . C23 . 1.353(8)    yes
F24 . C24 . 1.329(7)    yes
F25 . C25 . 1.347(7)    yes
F26 . C26 . 1.348(7)    yes
F32 . C32 . 1.371(6)    yes
F33 . C33 . 1.340(7)    yes
F34 . C34 . 1.333(7)    yes
F35 . C35 . 1.349(6)    yes
F36 . C36 . 1.343(7)    yes
O1 . B1 . 1.514(7)    yes
O1 . H101 . 0.832(4)    no
C1 . C2 . 1.426(9)    yes
C1 . C5 . 1.42(1)    yes
C1 . H11 . 0.995(7)    no
C2 . C3 . 1.40(1)    yes
C2 . H21 . 0.998(6)    no
C3 . C4 . 1.43(1)    yes
C3 . H31 . 0.992(7)    no
C4 . C5 . 1.42(1)    yes
C4 . H41 . 0.998(7)    no
C5 . H51 . 0.997(6)    no
C11 . C12 . 1.388(8)    yes
C11 . C16 . 1.396(8)    yes
C11 . B1 . 1.611(8)    yes
C12 . C13 . 1.377(9)    yes
C13 . C14 . 1.36(1)    yes
C14 . C15 . 1.38(1)    yes
C15 . C16 . 1.387(9)    yes
C21 . C22 . 1.373(8)    yes
C21 . C26 . 1.399(8)    yes
C21 . B1 . 1.657(8)    yes
C22 . C23 . 1.368(9)    yes
C23 . C24 . 1.37(1)    yes
C24 . C25 . 1.38(1)    yes
C25 . C26 . 1.386(8)    yes
C31 . C32 . 1.369(8)    yes
C31 . C36 . 1.408(7)    yes
C31 . B1 . 1.658(8)    yes
C32 . C33 . 1.388(8)    yes
C33 . C34 . 1.379(8)    yes
C34 . C35 . 1.375(9)    yes
C35 . C36 . 1.379(8)    yes
C100 . H100 . 1.010(9)    no
C100 . H100 5_656 1.010(9)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . Co1 . C1 5_656 109.6(4)    yes
C1 . Co1 . C2 . 40.9(3)    yes
C1 5_656 Co1 . C2 . 137.7(3)    yes
C1 . Co1 . C2 5_656 137.7(3)    yes
C1 5_656 Co1 . C2 5_656 40.9(3)    yes
C2 . Co1 . C2 5_656 178.3(4)    yes
C1 . Co1 . C3 . 68.4(3)    yes
C1 5_656 Co1 . C3 . 177.8(3)    yes
C2 . Co1 . C3 . 40.2(3)    yes
C2 5_656 Co1 . C3 . 141.2(3)    yes
C1 . Co1 . C3 5_656 177.8(3)    yes
C1 5_656 Co1 . C3 5_656 68.4(3)    yes
C2 . Co1 . C3 5_656 141.2(3)    yes
C2 5_656 Co1 . C3 5_656 40.2(3)    yes
C3 . Co1 . C3 5_656 113.6(4)    yes
C1 . Co1 . C4 . 68.4(3)    yes
C1 5_656 Co1 . C4 . 139.5(3)    yes
C2 . Co1 . C4 . 68.4(3)    yes
C2 5_656 Co1 . C4 . 112.3(3)    yes
C3 . Co1 . C4 . 41.1(3)    yes
C1 . Co1 . C4 5_656 139.5(3)    yes
C1 5_656 Co1 . C4 5_656 68.4(3)    yes
C2 . Co1 . C4 5_656 112.3(3)    yes
C2 5_656 Co1 . C4 5_656 68.4(3)    yes
C3 . Co1 . C4 5_656 112.4(3)    yes
C1 . Co1 . C5 . 40.7(3)    yes
C1 5_656 Co1 . C5 . 110.4(3)    yes
C2 . Co1 . C5 . 68.6(3)    yes
C2 5_656 Co1 . C5 . 110.7(3)    yes
C3 . Co1 . C5 . 68.8(3)    yes
C1 . Co1 . C5 5_656 110.4(3)    yes
C1 5_656 Co1 . C5 5_656 40.7(3)    yes
C2 . Co1 . C5 5_656 110.7(3)    yes
C2 5_656 Co1 . C5 5_656 68.6(3)    yes
C3 . Co1 . C5 5_656 138.7(3)    yes
C3 5_656 Co1 . C4 . 112.4(3)    yes
C3 5_656 Co1 . C4 5_656 41.1(3)    yes
C4 . Co1 . C4 5_656 140.2(4)    yes
C3 5_656 Co1 . C5 . 138.7(3)    yes
C4 . Co1 . C5 . 40.8(3)    yes
C4 5_656 Co1 . C5 . 178.8(3)    yes
C3 5_656 Co1 . C5 5_656 68.8(3)    yes
C4 . Co1 . C5 5_656 178.8(3)    yes
C4 5_656 Co1 . C5 5_656 40.8(3)    yes
C5 . Co1 . C5 5_656 138.3(4)    yes
B1 . O1 . H101 . 98.9(4)    no
Co1 . C1 . C2 . 69.4(4)    yes
Co1 . C1 . C5 . 69.8(4)    yes
C2 . C1 . C5 . 108.0(6)    yes
Co1 . C1 . H11 . 126.8(6)    no
C2 . C1 . H11 . 126.2(7)    no
C5 . C1 . H11 . 125.9(7)    no
Co1 . C2 . C1 . 69.8(4)    yes
Co1 . C2 . C3 . 70.0(4)    yes
C1 . C2 . C3 . 108.5(6)    yes
Co1 . C2 . H21 . 126.0(5)    no
C1 . C2 . H21 . 125.7(7)    no
C3 . C2 . H21 . 125.8(6)    no
Co1 . C3 . C2 . 69.8(4)    yes
Co1 . C3 . C4 . 69.1(4)    yes
C2 . C3 . C4 . 107.7(6)    yes
Co1 . C3 . H31 . 126.5(5)    no
C2 . C3 . H31 . 125.8(7)    no
C4 . C3 . H31 . 126.5(7)    no
Co1 . C4 . C3 . 69.8(4)    yes
Co1 . C4 . C5 . 70.2(4)    yes
C3 . C4 . C5 . 108.4(6)    yes
Co1 . C4 . H41 . 125.7(5)    no
C3 . C4 . H41 . 125.7(7)    no
C5 . C4 . H41 . 126.0(7)    no
Co1 . C5 . C1 . 69.6(4)    yes
Co1 . C5 . C4 . 69.0(4)    yes
C1 . C5 . C4 . 107.4(6)    yes
Co1 . C5 . H51 . 127.0(5)    no
C1 . C5 . H51 . 126.2(7)    no
C4 . C5 . H51 . 126.3(7)    no
C12 . C11 . C16 . 113.0(5)    yes
C12 . C11 . B1 . 126.8(5)    yes
C16 . C11 . B1 . 119.7(5)    yes
F12 . C12 . C11 . 120.6(5)    yes
F12 . C12 . C13 . 114.8(5)    yes
C11 . C12 . C13 . 124.7(6)    yes
F13 . C13 . C12 . 121.3(6)    yes
F13 . C13 . C14 . 119.0(6)    yes
C12 . C13 . C14 . 119.7(6)    yes
F14 . C14 . C13 . 121.2(7)    yes
F14 . C14 . C15 . 119.7(7)    yes
C13 . C14 . C15 . 119.1(6)    yes
F15 . C15 . C14 . 120.2(6)    yes
F15 . C15 . C16 . 120.3(6)    yes
C14 . C15 . C16 . 119.4(6)    yes
F16 . C16 . C11 . 119.9(5)    yes
F16 . C16 . C15 . 116.2(5)    yes
C11 . C16 . C15 . 123.9(6)    yes
C22 . C21 . C26 . 113.1(5)    yes
C22 . C21 . B1 . 120.5(5)    yes
C26 . C21 . B1 . 126.3(5)    yes
F22 . C22 . C21 . 118.6(5)    yes
F22 . C22 . C23 . 115.7(5)    yes
C21 . C22 . C23 . 125.6(6)    yes
F23 . C23 . C22 . 120.5(6)    yes
F23 . C23 . C24 . 119.8(6)    yes
C22 . C23 . C24 . 119.6(6)    yes
F24 . C24 . C23 . 121.1(6)    yes
F24 . C24 . C25 . 120.9(6)    yes
C23 . C24 . C25 . 117.9(5)    yes
F25 . C25 . C24 . 119.2(6)    yes
F25 . C25 . C26 . 120.2(6)    yes
C24 . C25 . C26 . 120.6(6)    yes
F26 . C26 . C21 . 120.7(5)    yes
F26 . C26 . C25 . 116.3(5)    yes
C21 . C26 . C25 . 123.0(6)    yes
C32 . C31 . C36 . 113.0(5)    yes
C32 . C31 . B1 . 127.7(5)    yes
C36 . C31 . B1 . 119.2(5)    yes
F32 . C32 . C31 . 119.8(5)    yes
F32 . C32 . C33 . 114.7(5)    yes
C31 . C32 . C33 . 125.4(5)    yes
F33 . C33 . C32 . 121.1(5)    yes
F33 . C33 . C34 . 120.0(5)    yes
C32 . C33 . C34 . 118.9(5)    yes
F34 . C34 . C33 . 120.4(6)    yes
F34 . C34 . C35 . 120.8(5)    yes
C33 . C34 . C35 . 118.8(5)    yes
F35 . C35 . C34 . 119.2(5)    yes
F35 . C35 . C36 . 120.8(5)    yes
C34 . C35 . C36 . 120.0(5)    yes
F36 . C36 . C31 . 118.9(5)    yes
F36 . C36 . C35 . 117.3(5)    yes
C31 . C36 . C35 . 123.8(5)    yes
Cl1 . C100 . Cl1 5_656 114.5(9)    yes
Cl1 . C100 . H100 . 108.88(17)    no
Cl1 5_656 C100 . H100 . 108.95(16)    no
Cl1 . C100 . H100 5_656 108.95(16)    no
Cl1 5_656 C100 . H100 5_656 108.88(17)    no
H100 . C100 . H100 5_656 106.4(13)    no
O1 . B1 . C11 . 104.1(4)    yes
O1 . B1 . C21 . 106.2(4)    yes
C11 . B1 . C21 . 117.2(5)    yes
O1 . B1 . C31 . 112.3(5)    yes
C11 . B1 . C31 . 113.9(5)    yes
C21 . B1 . C31 . 103.1(4)    yes
#===end