# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_requested_category         FM
loop_
_publ_author_name
V.Corradini
C.Cervetti
A.Ghirri
'U.del Pennino'
R.Biagi
G.A.Timco
R.Winpenny
M.Affronte
_publ_contact_author_name        R.E.P.Winpenny
_publ_contact_author_email       Richard.Winpenny@manchester.ac.uk

data_robin
_database_code_depnum_ccdc_archive 'CCDC 803376'
#TrackingRef 'New-structure-Cr3.cif'

_audit_creation_date             2011-03-09T01:28:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C46 H45 Cr3 N1 O18 S1'
_chemical_formula_sum            
'C46 H45 Cr3 N1 O18 S1' #'C45.75 H44 Cr3 N O17.75 S'
_chemical_formula_weight         1087.91 # 1079.88
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2760(14)
_cell_length_b                   21.607(3)
_cell_length_c                   21.504(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.4060(10)
_cell_angle_gamma                90
_cell_volume                     5230.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      2
_cell_measurement_theta_max      22
_cell_measurement_wavelength     0.6710

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2222
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G ttingen, Germany.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.671
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_number            39991
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_full        20
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             27801
_reflns_number_gt                20796
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Despite a synchrotron being used the data intensity showed a precipitous decline
at higher theta. The most likely explanation of this is the extensive disorder.

Restraints consist of 13 DFIX and 450 ISOR making a total of 463

Clashes C44...H1SA and C45...H2S due to partial occupancy of disordered
ligands and the sites won't be occupied at the same time

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+99.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_number_reflns         27801
_refine_ls_number_parameters     707
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1287
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2788
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0095 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1137 0.1104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.307 0.5625 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5064(6) 0.2465(4) 0.2409(3) 0.0444(17) Uani 1 1 d U . .
C2 C 0.6136(5) 0.2764(3) 0.2130(3) 0.0440(17) Uani 1 1 d U . .
C3 C 0.6257(7) 0.3352(4) 0.2087(4) 0.075(2) Uani 1 1 d U . .
H3 H 0.5679 0.3616 0.2251 0.09 Uiso 1 1 calc R . .
C4 C 0.7286(10) 0.3629(6) 0.1786(5) 0.118(4) Uani 1 1 d U . .
H4 H 0.7384 0.406 0.1714 0.142 Uiso 1 1 calc R . .
C5 C 0.8090(8) 0.3173(5) 0.1623(4) 0.091(3) Uani 1 1 d U . .
H5 H 0.8812 0.3324 0.1474 0.109 Uiso 1 1 calc R . .
C6 C 0.8006(8) 0.2588(5) 0.1641(4) 0.081(3) Uani 1 1 d U . .
H6 H 0.8573 0.2326 0.1465 0.098 Uiso 1 1 calc R . .
C7 C 0.7025(6) 0.2348(4) 0.1939(3) 0.060(2) Uani 1 1 d U . .
H7 H 0.6957 0.1916 0.2011 0.072 Uiso 1 1 calc R . .
C8 C 0.3651(5) 0.2416(3) 0.3893(3) 0.0416(17) Uani 1 1 d U . .
C9 C 0.3930(5) 0.2619(3) 0.4558(3) 0.0356(16) Uani 1 1 d U . .
C10 C 0.3292(5) 0.3063(3) 0.4817(3) 0.0369(16) Uani 1 1 d U . .
H10 H 0.2673 0.3266 0.4578 0.044 Uiso 1 1 calc R . .
C11 C 0.3533(7) 0.3222(3) 0.5426(3) 0.059(2) Uani 1 1 d U . .
H11 H 0.3051 0.3522 0.5613 0.07 Uiso 1 1 calc R . .
C12 C 0.4451(6) 0.2958(3) 0.5769(3) 0.0523(19) Uani 1 1 d U . .
H12 H 0.4661 0.3106 0.6177 0.063 Uiso 1 1 calc R . .
C13 C 0.5089(6) 0.2469(3) 0.5522(3) 0.0464(18) Uani 1 1 d U . .
H13 H 0.5684 0.2255 0.5769 0.056 Uiso 1 1 calc R . .
C14 C 0.4829(5) 0.2311(3) 0.4921(3) 0.0469(18) Uani 1 1 d U . .
H14 H 0.526 0.1986 0.474 0.056 Uiso 1 1 calc R . .
C15 C 0.1550(5) 0.2553(3) 0.1397(2) 0.0318(15) Uani 1 1 d U . .
C16 C 0.1349(5) 0.2797(3) 0.0758(3) 0.0341(15) Uani 1 1 d U . .
C17 C 0.2064(5) 0.3244(3) 0.0518(3) 0.0399(16) Uani 1 1 d U . .
H17 H 0.2671 0.343 0.0781 0.048 Uiso 1 1 calc R . .
C18 C 0.1913(5) 0.3425(3) -0.0094(3) 0.0388(16) Uani 1 1 d U . .
H18 H 0.2451 0.3711 -0.026 0.047 Uiso 1 1 calc R . .
C19 C 0.0999(6) 0.3197(3) -0.0459(3) 0.0448(17) Uani 1 1 d U . .
H19 H 0.0883 0.334 -0.0876 0.054 Uiso 1 1 calc R . .
C20 C 0.0212(6) 0.2751(3) -0.0237(3) 0.0458(17) Uani 1 1 d U . .
H20 H -0.043 0.2592 -0.0495 0.055 Uiso 1 1 calc R . .
C21 C 0.0421(5) 0.2552(3) 0.0382(3) 0.0395(16) Uani 1 1 d U . .
H21 H -0.008 0.2246 0.0545 0.047 Uiso 1 1 calc R . .
C22 C 0.0055(5) 0.2366(3) 0.2898(3) 0.0365(16) Uani 1 1 d U . .
C23 C -0.1001(5) 0.2541(3) 0.3236(3) 0.0397(16) Uani 1 1 d U . .
C24 C -0.1217(7) 0.3172(4) 0.3381(4) 0.074(2) Uani 1 1 d U . .
H24 H -0.0661 0.3481 0.3279 0.088 Uiso 1 1 calc R . .
C25 C -0.2215(7) 0.3335(4) 0.3665(4) 0.079(3) Uani 1 1 d U . .
H25 H -0.2389 0.3758 0.3737 0.095 Uiso 1 1 calc R . .
C26 C -0.2982(6) 0.2870(4) 0.3849(4) 0.065(2) Uani 1 1 d U . .
H26 H -0.365 0.2983 0.4074 0.078 Uiso 1 1 calc R . .
C27 C -0.2809(5) 0.2274(3) 0.3720(3) 0.0468(18) Uani 1 1 d U . .
H27 H -0.3355 0.197 0.3846 0.056 Uiso 1 1 calc R . .
C28 C -0.1822(5) 0.2098(3) 0.3398(3) 0.0492(18) Uani 1 1 d U . .
H28 H -0.1711 0.1676 0.3291 0.059 Uiso 1 1 calc R . .
C29 C 0.3241(6) 0.0673(3) 0.1789(3) 0.0423(17) Uani 1 1 d U . .
C30 C 0.3669(5) 0.0191(3) 0.1384(3) 0.0382(16) Uani 1 1 d U . .
C31 C 0.3111(7) 0.0114(3) 0.0788(3) 0.058(2) Uani 1 1 d U . .
H31 H 0.2462 0.0373 0.0657 0.069 Uiso 1 1 calc R . .
C32 C 0.3509(7) -0.0346(3) 0.0381(3) 0.063(2) Uani 1 1 d U . .
H32 H 0.3125 -0.0397 -0.0021 0.076 Uiso 1 1 calc R . .
C33 C 0.4442(8) -0.0716(4) 0.0566(4) 0.079(3) Uani 1 1 d U . .
H33 H 0.4731 -0.101 0.0284 0.095 Uiso 1 1 calc R . .
C34 C 0.4964(8) -0.0670(4) 0.1148(4) 0.086(3) Uani 1 1 d U . .
H34 H 0.5573 -0.0953 0.1281 0.103 Uiso 1 1 calc R . .
C35 C 0.4597(7) -0.0194(4) 0.1565(4) 0.080(3) Uani 1 1 d U . .
H35 H 0.4996 -0.0146 0.1963 0.096 Uiso 1 1 calc R . .
C36 C 0.1922(5) 0.0626(3) 0.3315(3) 0.0347(15) Uani 1 1 d U . .
C37 C 0.1477(6) 0.0178(3) 0.3750(3) 0.0514(19) Uani 1 1 d U . .
C38 C 0.0298(7) -0.0006(4) 0.3689(3) 0.065(2) Uani 1 1 d U . .
H38 H -0.0215 0.0161 0.3364 0.078 Uiso 1 1 calc R . .
C39 C -0.0132(8) -0.0433(4) 0.4102(4) 0.080(3) Uani 1 1 d U . .
H39 H -0.0929 -0.0576 0.4048 0.096 Uiso 1 1 calc R . .
C40 C 0.0603(10) -0.0651(5) 0.4594(4) 0.108(3) Uani 1 1 d U . .
H40 H 0.0301 -0.0933 0.4885 0.129 Uiso 1 1 calc R . .
C41 C 0.1775(9) -0.0460(4) 0.4664(4) 0.080(3) Uani 1 1 d U . .
H41 H 0.2289 -0.0625 0.4988 0.096 Uiso 1 1 calc R . .
C42 C 0.2183(7) -0.0036(3) 0.4267(3) 0.0525(19) Uani 1 1 d U . .
H42 H 0.2965 0.0121 0.4339 0.063 Uiso 1 1 calc R . .
C43B C 0.206(2) 0.4196(10) 0.2319(8) 0.085(7) Uani 0.49(2) 1 d PU A 1
H43A H 0.251 0.4184 0.1942 0.127 Uiso 0.49(2) 1 calc PR A 1
H43B H 0.2179 0.4598 0.2524 0.127 Uiso 0.49(2) 1 calc PR A 1
H43C H 0.1215 0.4136 0.2205 0.127 Uiso 0.49(2) 1 calc PR A 1
C43A C 0.279(2) 0.4055(7) 0.2342(8) 0.058(6) Uani 0.51(2) 1 d PU A 2
H43D H 0.2058 0.42 0.2118 0.087 Uiso 0.51(2) 1 calc PR A 2
H43E H 0.3292 0.3848 0.2051 0.087 Uiso 0.51(2) 1 calc PR A 2
H43F H 0.3213 0.4409 0.2533 0.087 Uiso 0.51(2) 1 calc PR A 2
N1 N -0.0143(4) 0.0984(2) 0.17858(19) 0.0443(13) Uani 0.506(4) 1 d PDU B 1
C44 C -0.1072(11) 0.0798(7) 0.1609(7) 0.058(4) Uani 0.506(4) 1 d PDU B 1
S1 S -0.2439(4) 0.0574(2) 0.1380(2) 0.0834(17) Uani 0.506(4) 1 d PDU B 1
O1S O -0.0143(4) 0.0984(2) 0.17858(19) 0.0443(13) Uani 0.494(4) 1 d PU B 2
O16 O -0.2121(13) 0.0902(9) 0.2227(7) 0.133(5) Uani 0.494(4) 1 d PU B 3
H16 H -0.1616 0.1072 0.2012 0.199 Uiso 0.494(4) 1 calc PR B 3
C47 C -0.3273(18) 0.0768(10) 0.1810(9) 0.108(7) Uani 0.494(4) 1 d PU B 3
H47A H -0.3958 0.0952 0.2002 0.162 Uiso 0.494(4) 1 calc PR B 3
H47B H -0.3387 0.032 0.1771 0.162 Uiso 0.494(4) 1 calc PR B 3
H47C H -0.3197 0.0949 0.1397 0.162 Uiso 0.494(4) 1 calc PR B 3
N2 N 0.5332(4) 0.0917(2) 0.3347(2) 0.0523(14) Uani 0.494(4) 1 d PDU B 1
C45 C 0.6252(10) 0.0710(6) 0.3430(6) 0.029(3) Uani 0.494(4) 1 d PDU B 1
S2 S 0.7459(3) 0.03395(19) 0.36802(17) 0.0578(13) Uani 0.494(4) 1 d PDU B 1
O2S O 0.5332(4) 0.0917(2) 0.3347(2) 0.0523(14) Uani 0.506(4) 1 d PU B 2
C45B C 0.6219(14) 0.0578(8) 0.3071(8) 0.064(5) Uani 0.506(4) 1 d PU B 2
H45A H 0.5932 0.0158 0.2979 0.097 Uiso 0.506(4) 1 calc PR B 2
H45B H 0.6928 0.0559 0.3356 0.097 Uiso 0.506(4) 1 calc PR B 2
H45C H 0.6418 0.0781 0.2683 0.097 Uiso 0.506(4) 1 calc PR B 2
O15 O 0.4339(7) 0.4522(4) 0.0508(4) 0.064(3) Uani 0.637(8) 1 d PU C 1
H15 H 0.4608 0.4883 0.0483 0.096 Uiso 0.637(8) 1 calc PR C 1
C46 C 0.4931(14) 0.4227(7) 0.0942(7) 0.099(5) Uani 0.637(8) 1 d PU C 1
H46A H 0.5703 0.4104 0.0795 0.149 Uiso 0.637(8) 1 calc PR C 1
H46B H 0.4489 0.3857 0.1055 0.149 Uiso 0.637(8) 1 calc PR C 1
H46C H 0.5054 0.4495 0.1308 0.149 Uiso 0.637(8) 1 calc PR C 1
O1W O 0.1385(9) 0.4245(4) 0.3657(5) 0.144(4) Uani 0.8 1 d PDU D 2
O4W O 0.4765(9) 0.5198(4) 0.0570(4) 0.024(3) Uiso 0.363(8) 1 d P C 3
Cr1 Cr 0.25454(8) 0.27317(5) 0.26741(4) 0.0387(3) Uani 1 1 d U A .
Cr2 Cr 0.12869(8) 0.14326(5) 0.22047(4) 0.0379(3) Uani 1 1 d U . .
Cr3 Cr 0.39151(8) 0.14096(5) 0.29569(4) 0.0422(3) Uani 1 1 d U . .
O1 O 0.2593(3) 0.18613(18) 0.25968(16) 0.0350(10) Uani 1 1 d U A .
O2 O 0.4264(3) 0.2854(2) 0.25425(17) 0.0399(11) Uani 1 1 d U . .
O3 O 0.5052(3) 0.1905(2) 0.24920(19) 0.0471(12) Uani 1 1 d U B .
O4 O 0.2890(4) 0.2729(2) 0.35791(18) 0.0446(11) Uani 1 1 d U . .
O5 O 0.4172(3) 0.1947(2) 0.36929(18) 0.0424(11) Uani 1 1 d U B .
O6 O 0.2234(3) 0.28650(19) 0.17586(17) 0.0379(10) Uani 1 1 d U . .
O7 O 0.1035(3) 0.20511(19) 0.15393(17) 0.0361(10) Uani 1 1 d U B .
O8 O 0.0112(3) 0.1812(2) 0.27206(17) 0.0376(11) Uani 1 1 d U B .
O9 O 0.0840(3) 0.2781(2) 0.28241(18) 0.0455(11) Uani 1 1 d U . .
O10 O 0.2262(4) 0.0941(2) 0.16527(17) 0.0430(11) Uani 1 1 d U B .
O11 O 0.3900(4) 0.0785(2) 0.2286(2) 0.0501(12) Uani 1 1 d U B .
O12 O 0.2925(3) 0.0888(2) 0.34654(17) 0.0424(11) Uani 1 1 d U B .
O13 O 0.1320(3) 0.0733(2) 0.28124(17) 0.0409(11) Uani 1 1 d U B .
O14 O 0.2515(4) 0.3666(2) 0.2776(2) 0.0511(12) Uani 1 1 d DU . .
H14B H 0.205(4) 0.383(3) 0.300(2) 0.06 Uiso 1 1 d D . .
O2W O -0.062(2) 0.4705(12) 0.3245(12) 0.065 Uiso 0.2 1 d PD E 3
O3W O -0.074(2) 0.4601(12) 0.2894(12) 0.068 Uiso 0.2 1 d PD . .
H3WB H -0.123(5) 0.450(13) 0.323(5) 0.07 Uiso 0.2 1 d PD . .
H1WA H 0.079(4) 0.419(6) 0.395(3) 0.2 Uiso 0.8 1 d PD F 2
H1WB H 0.201(6) 0.447(5) 0.389(4) 0.2 Uiso 0.8 1 d PD G 2
H2WA H -0.027(8) 0.501(4) 0.352(4) 0.05 Uiso 0.2 1 d PD H 3
H2WB H 0.000(5) 0.459(5) 0.298(4) 0.05 Uiso 0.4 1 d PD I 3
H1SA H -0.008(10) 0.105(4) 0.1404(14) 0.07 Uiso 0.494(4) 1 d PD . .
H1SB H -0.035(11) 0.065(3) 0.195(4) 0.07 Uiso 0.494(4) 1 d PD . .
H2S H 0.525(11) 0.064(6) 0.372(6) 0.06 Uiso 0.506(4) 1 d P . .

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
C1 0.031(3) 0.074(4) 0.028(3) -0.006(3) -0.004(3) 0.003(3)
C2 0.031(3) 0.070(4) 0.030(3) -0.001(3) -0.006(3) -0.008(3)
C3 0.050(4) 0.101(5) 0.076(5) -0.003(4) 0.012(4) -0.042(4)
C4 0.123(6) 0.123(6) 0.108(6) 0.010(5) 0.007(5) -0.035(5)
C5 0.066(5) 0.128(6) 0.080(5) -0.002(5) 0.013(4) -0.025(5)
C6 0.066(5) 0.111(6) 0.067(5) 0.016(4) 0.001(4) -0.003(4)
C7 0.038(4) 0.102(5) 0.040(4) 0.010(4) 0.000(3) -0.013(4)
C8 0.020(3) 0.055(4) 0.050(4) 0.007(3) -0.003(3) -0.006(3)
C9 0.030(3) 0.050(4) 0.027(3) 0.007(3) 0.002(3) -0.010(3)
C10 0.040(3) 0.030(3) 0.040(3) -0.001(3) -0.004(3) -0.003(3)
C11 0.061(4) 0.066(4) 0.050(4) -0.006(4) 0.008(3) 0.001(4)
C12 0.067(4) 0.048(4) 0.040(4) -0.010(3) -0.013(3) -0.004(3)
C13 0.048(4) 0.054(4) 0.036(3) 0.001(3) -0.007(3) -0.005(3)
C14 0.035(3) 0.060(4) 0.046(4) -0.001(3) 0.011(3) 0.003(3)
C15 0.025(3) 0.054(4) 0.015(3) 0.002(3) -0.007(2) -0.005(3)
C16 0.027(3) 0.041(3) 0.033(3) 0.005(3) -0.006(3) -0.002(3)
C17 0.032(3) 0.044(4) 0.043(4) -0.009(3) -0.004(3) 0.007(3)
C18 0.043(4) 0.034(3) 0.039(3) 0.005(3) 0.000(3) 0.001(3)
C19 0.055(4) 0.044(4) 0.035(3) 0.004(3) 0.000(3) 0.013(3)
C20 0.051(4) 0.037(4) 0.048(4) 0.008(3) -0.010(3) -0.001(3)
C21 0.035(3) 0.050(4) 0.033(3) -0.001(3) -0.005(3) -0.007(3)
C22 0.021(3) 0.052(4) 0.035(3) 0.009(3) -0.008(3) 0.011(3)
C23 0.029(3) 0.053(4) 0.036(3) -0.005(3) -0.007(3) -0.013(3)
C24 0.066(5) 0.078(5) 0.079(5) -0.018(4) 0.020(4) -0.022(4)
C25 0.059(4) 0.071(5) 0.112(5) -0.028(4) 0.035(4) -0.003(4)
C26 0.048(4) 0.072(5) 0.076(4) -0.012(4) 0.016(3) -0.003(4)
C27 0.031(3) 0.061(4) 0.049(4) 0.000(3) 0.004(3) -0.017(3)
C28 0.032(3) 0.074(4) 0.040(3) 0.006(3) -0.013(3) -0.007(3)
C29 0.033(3) 0.062(4) 0.031(3) -0.002(3) -0.009(3) -0.009(3)
C30 0.027(3) 0.049(4) 0.038(3) 0.000(3) -0.005(3) -0.001(3)
C31 0.069(4) 0.057(4) 0.048(4) 0.005(3) 0.012(3) 0.006(3)
C32 0.076(5) 0.060(4) 0.054(4) -0.005(4) 0.006(4) -0.002(4)
C33 0.082(5) 0.068(5) 0.090(5) -0.019(4) 0.023(4) 0.010(4)
C34 0.078(5) 0.071(5) 0.107(5) -0.020(4) -0.010(4) 0.011(4)
C35 0.075(5) 0.067(5) 0.096(5) -0.013(4) -0.011(4) 0.001(4)
C36 0.036(3) 0.049(4) 0.020(3) -0.003(3) 0.005(3) 0.009(3)
C37 0.057(4) 0.054(4) 0.041(4) -0.001(3) -0.014(3) 0.002(3)
C38 0.070(4) 0.075(5) 0.049(4) 0.004(4) -0.011(3) -0.027(4)
C39 0.095(5) 0.067(5) 0.078(5) 0.011(4) -0.007(4) -0.033(4)
C40 0.138(6) 0.112(6) 0.073(5) 0.009(5) 0.010(5) -0.026(5)
C41 0.104(5) 0.073(5) 0.061(4) 0.015(4) -0.014(4) -0.003(4)
C42 0.065(4) 0.052(4) 0.040(4) -0.002(3) -0.005(3) 0.010(3)
C43B 0.097(13) 0.094(12) 0.058(10) -0.011(9) -0.037(9) -0.001(10)
C43A 0.075(11) 0.043(9) 0.057(9) 0.009(7) 0.007(8) 0.004(8)
N1 0.036(3) 0.073(3) 0.021(2) 0.007(2) -0.014(2) -0.014(2)
C44 0.051(6) 0.068(7) 0.053(6) 0.005(5) -0.010(5) -0.001(5)
S1 0.059(3) 0.099(4) 0.090(3) -0.007(3) -0.022(2) -0.027(2)
O1S 0.036(3) 0.073(3) 0.021(2) 0.007(2) -0.014(2) -0.014(2)
O16 0.103(9) 0.168(11) 0.128(10) -0.015(9) 0.010(8) -0.016(8)
C47 0.110(12) 0.119(12) 0.098(11) -0.027(10) 0.036(10) 0.020(10)
N2 0.039(3) 0.067(3) 0.051(3) -0.006(2) -0.003(2) 0.004(2)
C45 0.016(5) 0.035(6) 0.035(6) -0.002(5) -0.008(5) -0.003(5)
S2 0.040(2) 0.075(3) 0.058(2) 0.014(2) -0.0014(18) 0.0110(19)
O2S 0.039(3) 0.067(3) 0.051(3) -0.006(2) -0.003(2) 0.004(2)
C45B 0.063(9) 0.088(10) 0.043(8) -0.017(8) 0.008(7) -0.002(8)
O15 0.081(6) 0.058(5) 0.053(5) 0.018(4) 0.003(4) 0.020(4)
C46 0.106(10) 0.089(9) 0.103(10) -0.018(8) 0.001(8) -0.013(8)
O1W 0.172(8) 0.089(6) 0.183(8) -0.025(6) 0.107(7) -0.031(6)
Cr1 0.0223(5) 0.0627(7) 0.0302(6) 0.0004(5) -0.0042(4) -0.0083(5)
Cr2 0.0227(6) 0.0613(7) 0.0288(6) 0.0029(5) -0.0061(4) -0.0025(5)
Cr3 0.0218(6) 0.0737(8) 0.0303(6) 0.0004(6) -0.0062(4) 0.0033(5)
O1 0.0141(19) 0.064(3) 0.026(2) -0.002(2) -0.0111(16) -0.0040(19)
O2 0.027(2) 0.054(3) 0.038(2) -0.001(2) -0.0040(18) -0.015(2)
O3 0.023(2) 0.073(3) 0.044(3) -0.004(2) -0.0027(18) -0.004(2)
O4 0.034(2) 0.061(3) 0.039(2) 0.006(2) 0.0051(19) -0.004(2)
O5 0.022(2) 0.067(3) 0.037(2) -0.005(2) -0.0067(18) 0.001(2)
O6 0.034(2) 0.054(3) 0.024(2) 0.007(2) -0.0121(18) -0.002(2)
O7 0.027(2) 0.051(3) 0.030(2) 0.003(2) -0.0068(17) 0.000(2)
O8 0.023(2) 0.057(3) 0.032(2) 0.005(2) -0.0063(17) 0.0048(19)
O9 0.028(2) 0.065(3) 0.043(2) 0.012(2) 0.0033(19) -0.009(2)
O10 0.040(3) 0.060(3) 0.028(2) 0.002(2) -0.0086(19) -0.001(2)
O11 0.036(2) 0.062(3) 0.051(3) -0.001(2) 0.002(2) 0.004(2)
O12 0.023(2) 0.070(3) 0.032(2) 0.012(2) -0.0134(18) 0.000(2)
O13 0.030(2) 0.063(3) 0.028(2) 0.003(2) -0.0034(19) -0.008(2)
O14 0.043(3) 0.061(3) 0.049(3) -0.001(2) -0.002(2) -0.005(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.224(8) . ?
C1 O2 1.277(8) . ?
C1 C2 1.524(9) . ?
C2 C3 1.283(10) . ?
C2 C7 1.424(10) . ?
C3 C4 1.488(12) . ?
C3 H3 0.95 . ?
C4 C5 1.399(14) . ?
C4 H4 0.95 . ?
C5 C6 1.268(12) . ?
C5 H5 0.95 . ?
C6 C7 1.410(10) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 O4 1.257(7) . ?
C8 O5 1.260(7) . ?
C8 C9 1.511(8) . ?
C9 C10 1.339(8) . ?
C9 C14 1.409(8) . ?
C10 C11 1.365(9) . ?
C10 H10 0.95 . ?
C11 C12 1.360(9) . ?
C11 H11 0.95 . ?
C12 C13 1.401(9) . ?
C12 H12 0.95 . ?
C13 C14 1.352(8) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 O6 1.257(6) . ?
C15 O7 1.276(7) . ?
C15 C16 1.476(8) . ?
C16 C17 1.378(8) . ?
C16 C21 1.389(8) . ?
C17 C18 1.374(8) . ?
C17 H17 0.95 . ?
C18 C19 1.352(8) . ?
C18 H18 0.95 . ?
C19 C20 1.411(9) . ?
C19 H19 0.95 . ?
C20 C21 1.406(8) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 O8 1.259(7) . ?
C22 O9 1.277(7) . ?
C22 C23 1.480(8) . ?
C23 C28 1.391(9) . ?
C23 C24 1.423(10) . ?
C24 C25 1.358(10) . ?
C24 H24 0.95 . ?
C25 C26 1.397(10) . ?
C25 H25 0.95 . ?
C26 C27 1.336(9) . ?
C26 H26 0.95 . ?
C27 C28 1.398(9) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 O10 1.265(7) . ?
C29 O11 1.287(7) . ?
C29 C30 1.457(9) . ?
C30 C35 1.375(10) . ?
C30 C31 1.403(9) . ?
C31 C32 1.416(10) . ?
C31 H31 0.95 . ?
C32 C33 1.362(11) . ?
C32 H32 0.95 . ?
C33 C34 1.353(11) . ?
C33 H33 0.95 . ?
C34 C35 1.442(11) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 O13 1.263(7) . ?
C36 O12 1.289(7) . ?
C36 C37 1.455(9) . ?
C37 C38 1.386(9) . ?
C37 C42 1.407(9) . ?
C38 C39 1.390(10) . ?
C38 H38 0.95 . ?
C39 C40 1.387(12) . ?
C39 H39 0.95 . ?
C40 C41 1.385(12) . ?
C40 H40 0.95 . ?
C41 C42 1.350(10) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C43B O14 1.57(2) . ?
C43B H43A 0.98 . ?
C43B H43B 0.98 . ?
C43B H43C 0.98 . ?
C43A O14 1.305(15) . ?
C43A H43D 0.98 . ?
C43A H43E 0.98 . ?
C43A H43F 0.98 . ?
N1 C44 1.165(11) . ?
N1 Cr2 2.044(4) . ?
N1 H1SA 0.840(19) . ?
N1 H1SB 0.83(2) . ?
C44 S1 1.661(12) . ?
C44 H1SA 1.34(9) . ?
C44 H1SB 1.10(11) . ?
O16 C47 1.56(2) . ?
O16 H16 0.84 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
N2 C45 1.134(11) . ?
N2 Cr3 2.057(5) . ?
N2 H2S 1.00(13) . ?
C45 S2 1.643(11) . ?
C45 H2S 1.33(13) . ?
C45B H45A 0.98 . ?
C45B H45B 0.98 . ?
C45B H45C 0.98 . ?
O15 C46 1.284(16) . ?
O15 H15 0.84 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
O1W H1WA 0.96(2) . ?
O1W H1WB 0.97(2) . ?
Cr1 O1 1.889(4) . ?
Cr1 O4 1.962(4) . ?
Cr1 O9 1.971(4) . ?
Cr1 O2 1.993(4) . ?
Cr1 O6 2.000(4) . ?
Cr1 O14 2.031(5) . ?
Cr2 O1 1.895(4) . ?
Cr2 O8 1.958(4) . ?
Cr2 O7 1.966(4) . ?
Cr2 O10 1.976(4) . ?
Cr2 O13 1.998(4) . ?
Cr3 O1 1.907(4) . ?
Cr3 O12 1.964(4) . ?
Cr3 O5 1.971(4) . ?
Cr3 O11 1.976(5) . ?
Cr3 O3 1.985(5) . ?
O14 H14B 0.814(17) . ?
O2W O3W 0.79(3) . ?
O2W H3WB 0.81(16) . ?
O2W H2WA 0.96(2) . ?
O2W H2WB 0.959(19) . ?
O3W H3WB 0.96(2) . ?
O3W H2WB 0.85(7) . ?

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
O3 C1 O2 127.1(6) . . ?
O3 C1 C2 119.5(6) . . ?
O2 C1 C2 113.4(7) . . ?
C3 C2 C7 121.6(7) . . ?
C3 C2 C1 122.5(7) . . ?
C7 C2 C1 115.8(7) . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 111.0(10) . . ?
C5 C4 H4 124.5 . . ?
C3 C4 H4 124.5 . . ?
C6 C5 C4 130.1(10) . . ?
C6 C5 H5 114.9 . . ?
C4 C5 H5 114.9 . . ?
C5 C6 C7 116.3(9) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C6 C7 C2 118.9(8) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
O4 C8 O5 124.5(6) . . ?
O4 C8 C9 116.7(6) . . ?
O5 C8 C9 118.8(6) . . ?
C10 C9 C14 119.6(6) . . ?
C10 C9 C8 121.0(6) . . ?
C14 C9 C8 119.3(6) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 117.7(6) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C9 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O6 C15 O7 125.3(5) . . ?
O6 C15 C16 116.1(5) . . ?
O7 C15 C16 118.6(5) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 C15 122.5(5) . . ?
C21 C16 C15 118.4(5) . . ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C18 C19 C20 121.7(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 117.1(6) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
C16 C21 C20 120.9(6) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O8 C22 O9 125.6(6) . . ?
O8 C22 C23 116.7(6) . . ?
O9 C22 C23 117.7(6) . . ?
C28 C23 C24 118.7(6) . . ?
C28 C23 C22 120.9(6) . . ?
C24 C23 C22 120.4(6) . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.1(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 122.2(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.9(7) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O10 C29 O11 123.9(6) . . ?
O10 C29 C30 120.2(5) . . ?
O11 C29 C30 115.8(6) . . ?
C35 C30 C31 118.6(7) . . ?
C35 C30 C29 122.4(6) . . ?
C31 C30 C29 118.9(6) . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.9(8) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C30 C35 C34 119.9(8) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O13 C36 O12 123.7(5) . . ?
O13 C36 C37 118.9(6) . . ?
O12 C36 C37 117.5(5) . . ?
C38 C37 C42 118.3(7) . . ?
C38 C37 C36 119.6(6) . . ?
C42 C37 C36 121.8(6) . . ?
C37 C38 C39 119.9(7) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C40 C39 C38 119.9(8) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.5(8) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 121.7(7) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
O14 C43B H43A 109.5 . . ?
O14 C43B H43B 109.5 . . ?
O14 C43B H43C 109.5 . . ?
O14 C43A H43D 109.5 . . ?
O14 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
O14 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C44 N1 Cr2 168.0(9) . . ?
C44 N1 H1SA 82(7) . . ?
Cr2 N1 H1SA 104(7) . . ?
C44 N1 H1SB 64(8) . . ?
Cr2 N1 H1SB 117(8) . . ?
H1SA N1 H1SB 126(5) . . ?
N1 C44 S1 176.1(13) . . ?
N1 C44 H1SA 38(2) . . ?
S1 C44 H1SA 143(3) . . ?
N1 C44 H1SB 43(2) . . ?
S1 C44 H1SB 139(3) . . ?
H1SA C44 H1SB 75(4) . . ?
C45 N2 Cr3 161.7(8) . . ?
C45 N2 H2S 77(7) . . ?
Cr3 N2 H2S 122(7) . . ?
N2 C45 S2 167.6(12) . . ?
N2 C45 H2S 47(6) . . ?
S2 C45 H2S 120(6) . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
H1WA O1W H1WB 103(3) . . ?
O1 Cr1 O4 94.56(17) . . ?
O1 Cr1 O9 95.83(18) . . ?
O4 Cr1 O9 88.60(17) . . ?
O1 Cr1 O2 94.94(17) . . ?
O4 Cr1 O2 90.24(16) . . ?
O9 Cr1 O2 169.22(19) . . ?
O1 Cr1 O6 93.49(16) . . ?
O4 Cr1 O6 171.80(18) . . ?
O9 Cr1 O6 92.15(16) . . ?
O2 Cr1 O6 87.50(16) . . ?
O1 Cr1 O14 178.73(17) . . ?
O4 Cr1 O14 84.25(19) . . ?
O9 Cr1 O14 84.57(18) . . ?
O2 Cr1 O14 84.66(18) . . ?
O6 Cr1 O14 87.69(18) . . ?
O1 Cr2 O8 94.43(17) . . ?
O1 Cr2 O7 93.80(16) . . ?
O8 Cr2 O7 93.12(16) . . ?
O1 Cr2 O10 94.86(17) . . ?
O8 Cr2 O10 170.19(18) . . ?
O7 Cr2 O10 89.42(16) . . ?
O1 Cr2 O13 95.48(16) . . ?
O8 Cr2 O13 86.18(17) . . ?
O7 Cr2 O13 170.73(16) . . ?
O10 Cr2 O13 89.79(17) . . ?
O1 Cr2 N1 178.9(2) . . ?
O8 Cr2 N1 84.61(18) . . ?
O7 Cr2 N1 85.75(17) . . ?
O10 Cr2 N1 86.13(18) . . ?
O13 Cr2 N1 84.98(17) . . ?
O1 Cr3 O12 93.63(16) . . ?
O1 Cr3 O5 95.66(17) . . ?
O12 Cr3 O5 87.26(17) . . ?
O1 Cr3 O11 94.62(17) . . ?
O12 Cr3 O11 91.96(18) . . ?
O5 Cr3 O11 169.73(18) . . ?
O1 Cr3 O3 91.85(17) . . ?
O12 Cr3 O3 174.40(17) . . ?
O5 Cr3 O3 91.06(18) . . ?
O11 Cr3 O3 88.75(18) . . ?
O1 Cr3 N2 179.5(2) . . ?
O12 Cr3 N2 85.93(19) . . ?
O5 Cr3 N2 84.49(18) . . ?
O11 Cr3 N2 85.23(19) . . ?
O3 Cr3 N2 88.6(2) . . ?
Cr1 O1 Cr2 120.04(19) . . ?
Cr1 O1 Cr3 119.95(18) . . ?
Cr2 O1 Cr3 119.9(2) . . ?
C1 O2 Cr1 130.6(4) . . ?
C1 O3 Cr3 128.3(4) . . ?
C8 O4 Cr1 128.5(4) . . ?
C8 O5 Cr3 134.3(4) . . ?
C15 O6 Cr1 126.6(4) . . ?
C15 O7 Cr2 134.8(3) . . ?
C22 O8 Cr2 128.2(4) . . ?
C22 O9 Cr1 132.2(4) . . ?
C29 O10 Cr2 128.0(4) . . ?
C29 O11 Cr3 135.6(4) . . ?
C36 O12 Cr3 129.1(3) . . ?
C36 O13 Cr2 133.3(4) . . ?
C43A O14 C43B 33.6(10) . . ?
C43A O14 Cr1 123.9(8) . . ?
C43B O14 Cr1 131.5(8) . . ?
C43A O14 H14B 109(5) . . ?
C43B O14 H14B 81(5) . . ?
Cr1 O14 H14B 121(5) . . ?
O3W O2W H3WB 73(9) . . ?
O3W O2W H2WA 146(7) . . ?
H3WB O2W H2WA 136(10) . . ?
O3W O2W H2WB 57(6) . . ?
H3WB O2W H2WB 119(10) . . ?
H2WA O2W H2WB 104(3) . . ?
O2W O3W H3WB 54(10) . . ?
O2W O3W H2WB 72(4) . . ?
H3WB O3W H2WB 115(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 -173.1(7) . . . . ?
O2 C1 C2 C3 5.9(9) . . . . ?
O3 C1 C2 C7 4.5(8) . . . . ?
O2 C1 C2 C7 -176.5(5) . . . . ?
C7 C2 C3 C4 5.3(12) . . . . ?
C1 C2 C3 C4 -177.2(7) . . . . ?
C2 C3 C4 C5 -5.1(13) . . . . ?
C3 C4 C5 C6 7.3(16) . . . . ?
C4 C5 C6 C7 -8.6(16) . . . . ?
C5 C6 C7 C2 7.2(11) . . . . ?
C3 C2 C7 C6 -6.2(10) . . . . ?
C1 C2 C7 C6 176.2(6) . . . . ?
O4 C8 C9 C10 7.8(9) . . . . ?
O5 C8 C9 C10 -171.2(6) . . . . ?
O4 C8 C9 C14 -176.0(6) . . . . ?
O5 C8 C9 C14 5.0(8) . . . . ?
C14 C9 C10 C11 1.4(9) . . . . ?
C8 C9 C10 C11 177.6(6) . . . . ?
C9 C10 C11 C12 3.2(10) . . . . ?
C10 C11 C12 C13 -6.9(11) . . . . ?
C11 C12 C13 C14 5.8(10) . . . . ?
C12 C13 C14 C9 -1.3(10) . . . . ?
C10 C9 C14 C13 -2.3(10) . . . . ?
C8 C9 C14 C13 -178.5(6) . . . . ?
O6 C15 C16 C17 15.3(9) . . . . ?
O7 C15 C16 C17 -164.4(6) . . . . ?
O6 C15 C16 C21 -166.5(6) . . . . ?
O7 C15 C16 C21 13.9(8) . . . . ?
C21 C16 C17 C18 -3.6(9) . . . . ?
C15 C16 C17 C18 174.7(6) . . . . ?
C16 C17 C18 C19 4.8(9) . . . . ?
C17 C18 C19 C20 -2.9(10) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C17 C16 C21 C20 0.5(9) . . . . ?
C15 C16 C21 C20 -177.8(6) . . . . ?
C19 C20 C21 C16 1.3(9) . . . . ?
O8 C22 C23 C28 6.2(8) . . . . ?
O9 C22 C23 C28 -172.3(5) . . . . ?
O8 C22 C23 C24 -171.7(6) . . . . ?
O9 C22 C23 C24 9.8(9) . . . . ?
C28 C23 C24 C25 -0.9(11) . . . . ?
C22 C23 C24 C25 177.0(7) . . . . ?
C23 C24 C25 C26 4.3(13) . . . . ?
C24 C25 C26 C27 -4.4(13) . . . . ?
C25 C26 C27 C28 1.0(11) . . . . ?
C24 C23 C28 C27 -2.5(9) . . . . ?
C22 C23 C28 C27 179.6(5) . . . . ?
C26 C27 C28 C23 2.4(9) . . . . ?
O10 C29 C30 C35 -167.2(7) . . . . ?
O11 C29 C30 C35 10.9(9) . . . . ?
O10 C29 C30 C31 12.4(9) . . . . ?
O11 C29 C30 C31 -169.5(6) . . . . ?
C35 C30 C31 C32 -0.8(10) . . . . ?
C29 C30 C31 C32 179.6(6) . . . . ?
C30 C31 C32 C33 -0.2(11) . . . . ?
C31 C32 C33 C34 3.2(13) . . . . ?
C32 C33 C34 C35 -4.9(14) . . . . ?
C31 C30 C35 C34 -0.9(11) . . . . ?
C29 C30 C35 C34 178.7(7) . . . . ?
C33 C34 C35 C30 3.8(13) . . . . ?
O13 C36 C37 C38 -15.9(9) . . . . ?
O12 C36 C37 C38 164.7(6) . . . . ?
O13 C36 C37 C42 169.7(6) . . . . ?
O12 C36 C37 C42 -9.6(9) . . . . ?
C42 C37 C38 C39 -5.5(11) . . . . ?
C36 C37 C38 C39 180.0(7) . . . . ?
C37 C38 C39 C40 3.3(13) . . . . ?
C38 C39 C40 C41 -2.1(15) . . . . ?
C39 C40 C41 C42 3.2(15) . . . . ?
C40 C41 C42 C37 -5.6(12) . . . . ?
C38 C37 C42 C41 6.8(11) . . . . ?
C36 C37 C42 C41 -178.8(7) . . . . ?
Cr2 N1 C44 S1 1E1(2) . . . . ?
Cr3 N2 C45 S2 -178(3) . . . . ?
C44 N1 Cr2 O1 -19(11) . . . . ?
C44 N1 Cr2 O8 9(4) . . . . ?
C44 N1 Cr2 O7 -85(4) . . . . ?
C44 N1 Cr2 O10 -174(4) . . . . ?
C44 N1 Cr2 O13 95(4) . . . . ?
C45 N2 Cr3 O1 14E1(3) . . . . ?
C45 N2 Cr3 O12 162(2) . . . . ?
C45 N2 Cr3 O5 -110(2) . . . . ?
C45 N2 Cr3 O11 70(2) . . . . ?
C45 N2 Cr3 O3 -19(2) . . . . ?
O4 Cr1 O1 Cr2 125.7(2) . . . . ?
O9 Cr1 O1 Cr2 36.6(2) . . . . ?
O2 Cr1 O1 Cr2 -143.7(2) . . . . ?
O6 Cr1 O1 Cr2 -55.9(2) . . . . ?
O14 Cr1 O1 Cr2 145(8) . . . . ?
O4 Cr1 O1 Cr3 -50.6(2) . . . . ?
O9 Cr1 O1 Cr3 -139.7(2) . . . . ?
O2 Cr1 O1 Cr3 40.0(2) . . . . ?
O6 Cr1 O1 Cr3 127.8(2) . . . . ?
O14 Cr1 O1 Cr3 -31(8) . . . . ?
O8 Cr2 O1 Cr1 -52.2(2) . . . . ?
O7 Cr2 O1 Cr1 41.2(2) . . . . ?
O10 Cr2 O1 Cr1 131.0(2) . . . . ?
O13 Cr2 O1 Cr1 -138.8(2) . . . . ?
N1 Cr2 O1 Cr1 -24(10) . . . . ?
O8 Cr2 O1 Cr3 124.1(2) . . . . ?
O7 Cr2 O1 Cr3 -142.5(2) . . . . ?
O10 Cr2 O1 Cr3 -52.7(2) . . . . ?
O13 Cr2 O1 Cr3 37.5(2) . . . . ?
N1 Cr2 O1 Cr3 152(9) . . . . ?
O12 Cr3 O1 Cr1 123.0(2) . . . . ?
O5 Cr3 O1 Cr1 35.4(2) . . . . ?
O11 Cr3 O1 Cr1 -144.8(2) . . . . ?
O3 Cr3 O1 Cr1 -55.9(2) . . . . ?
N2 Cr3 O1 Cr1 14E1(3) . . . . ?
O12 Cr3 O1 Cr2 -53.3(2) . . . . ?
O5 Cr3 O1 Cr2 -140.9(2) . . . . ?
O11 Cr3 O1 Cr2 38.9(2) . . . . ?
O3 Cr3 O1 Cr2 127.8(2) . . . . ?
N2 Cr3 O1 Cr2 -3E1(3) . . . . ?
O3 C1 O2 Cr1 -21.4(9) . . . . ?
C2 C1 O2 Cr1 159.8(4) . . . . ?
O1 Cr1 O2 C1 4.3(5) . . . . ?
O4 Cr1 O2 C1 98.9(5) . . . . ?
O9 Cr1 O2 C1 -177.4(8) . . . . ?
O6 Cr1 O2 C1 -89.0(5) . . . . ?
O14 Cr1 O2 C1 -176.9(5) . . . . ?
O2 C1 O3 Cr3 -8.9(9) . . . . ?
C2 C1 O3 Cr3 169.9(4) . . . . ?
O1 Cr3 O3 C1 43.4(5) . . . . ?
O12 Cr3 O3 C1 -124.7(19) . . . . ?
O5 Cr3 O3 C1 -52.3(5) . . . . ?
O11 Cr3 O3 C1 138.0(5) . . . . ?
N2 Cr3 O3 C1 -136.7(5) . . . . ?
O5 C8 O4 Cr1 -15.8(9) . . . . ?
C9 C8 O4 Cr1 165.3(4) . . . . ?
O1 Cr1 O4 C8 44.1(5) . . . . ?
O9 Cr1 O4 C8 139.9(5) . . . . ?
O2 Cr1 O4 C8 -50.8(5) . . . . ?
O6 Cr1 O4 C8 -124.8(12) . . . . ?
O14 Cr1 O4 C8 -135.4(5) . . . . ?
O4 C8 O5 Cr3 -13.2(10) . . . . ?
C9 C8 O5 Cr3 165.6(4) . . . . ?
O1 Cr3 O5 C8 2.3(6) . . . . ?
O12 Cr3 O5 C8 -91.1(6) . . . . ?
O11 Cr3 O5 C8 -176.9(9) . . . . ?
O3 Cr3 O5 C8 94.3(6) . . . . ?
N2 Cr3 O5 C8 -177.2(6) . . . . ?
O7 C15 O6 Cr1 -8.5(9) . . . . ?
C16 C15 O6 Cr1 171.9(4) . . . . ?
O1 Cr1 O6 C15 41.0(5) . . . . ?
O4 Cr1 O6 C15 -150.0(11) . . . . ?
O9 Cr1 O6 C15 -55.0(5) . . . . ?
O2 Cr1 O6 C15 135.8(5) . . . . ?
O14 Cr1 O6 C15 -139.4(5) . . . . ?
O6 C15 O7 Cr2 -18.4(9) . . . . ?
C16 C15 O7 Cr2 161.2(4) . . . . ?
O1 Cr2 O7 C15 1.4(5) . . . . ?
O8 Cr2 O7 C15 96.0(5) . . . . ?
O10 Cr2 O7 C15 -93.5(5) . . . . ?
O13 Cr2 O7 C15 -178.6(9) . . . . ?
N1 Cr2 O7 C15 -179.6(5) . . . . ?
O9 C22 O8 Cr2 -7.5(8) . . . . ?
C23 C22 O8 Cr2 174.1(4) . . . . ?
O1 Cr2 O8 C22 40.5(5) . . . . ?
O7 Cr2 O8 C22 -53.5(4) . . . . ?
O10 Cr2 O8 C22 -158.3(9) . . . . ?
O13 Cr2 O8 C22 135.7(4) . . . . ?
N1 Cr2 O8 C22 -138.9(5) . . . . ?
O8 C22 O9 Cr1 -21.5(9) . . . . ?
C23 C22 O9 Cr1 156.8(4) . . . . ?
O1 Cr1 O9 C22 5.3(5) . . . . ?
O4 Cr1 O9 C22 -89.1(5) . . . . ?
O2 Cr1 O9 C22 -173.0(8) . . . . ?
O6 Cr1 O9 C22 99.1(5) . . . . ?
O14 Cr1 O9 C22 -173.4(5) . . . . ?
O11 C29 O10 Cr2 -15.5(9) . . . . ?
C30 C29 O10 Cr2 162.5(4) . . . . ?
O1 Cr2 O10 C29 42.8(5) . . . . ?
O8 Cr2 O10 C29 -118.3(10) . . . . ?
O7 Cr2 O10 C29 136.5(5) . . . . ?
O13 Cr2 O10 C29 -52.7(5) . . . . ?
N1 Cr2 O10 C29 -137.7(5) . . . . ?
O10 C29 O11 Cr3 -9.3(10) . . . . ?
C30 C29 O11 Cr3 172.6(4) . . . . ?
O1 Cr3 O11 C29 -2.9(6) . . . . ?
O12 Cr3 O11 C29 90.9(6) . . . . ?
O5 Cr3 O11 C29 176.3(9) . . . . ?
O3 Cr3 O11 C29 -94.7(6) . . . . ?
N2 Cr3 O11 C29 176.6(6) . . . . ?
O13 C36 O12 Cr3 -9.6(9) . . . . ?
C37 C36 O12 Cr3 169.8(4) . . . . ?
O1 Cr3 O12 C36 42.5(5) . . . . ?
O5 Cr3 O12 C36 138.0(5) . . . . ?
O11 Cr3 O12 C36 -52.2(5) . . . . ?
O3 Cr3 O12 C36 -149.4(18) . . . . ?
N2 Cr3 O12 C36 -137.3(5) . . . . ?
O12 C36 O13 Cr2 -20.7(9) . . . . ?
C37 C36 O13 Cr2 160.0(4) . . . . ?
O1 Cr2 O13 C36 5.2(5) . . . . ?
O8 Cr2 O13 C36 -88.8(5) . . . . ?
O7 Cr2 O13 C36 -174.8(9) . . . . ?
O10 Cr2 O13 C36 100.1(5) . . . . ?
N1 Cr2 O13 C36 -173.8(5) . . . . ?
O1 Cr1 O14 C43A 132(8) . . . . ?
O4 Cr1 O14 C43A 151.4(12) . . . . ?
O9 Cr1 O14 C43A -119.5(12) . . . . ?
O2 Cr1 O14 C43A 60.6(12) . . . . ?
O6 Cr1 O14 C43A -27.1(12) . . . . ?
O1 Cr1 O14 C43B 17E1(10) . . . . ?
O4 Cr1 O14 C43B -166.9(14) . . . . ?
O9 Cr1 O14 C43B -77.8(14) . . . . ?
O2 Cr1 O14 C43B 102.3(14) . . . . ?
O6 Cr1 O14 C43B 14.6(14) . . . . ?

# END of CIF