Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Prof Richard Winpenny'
_publ_contact_author_address     
;
Department of Chemistry
University of Manchester
Oxford Road
Manchester
M13 9PL
UNITED KINGDOM
;

_publ_contact_author_email       RICHARD.WINPENNY@MAN.AC.UK

_publ_section_title              
;
The Synthesis, Structure and Magnetic Properties of
a Hydroxide-Bridged {Cr8} Wheel
;
loop_
_publ_author_name
'Richard Winpenny'
'Paul Christian'
'Andrew Harrison'
'Joseph J.W. McDouall'
'James Raftery'
;
G.Rajaraman
;

data_s1654n_res
_database_code_depnum_ccdc_archive 'CCDC 233922'

_publ_section_exptl_refinement   
;
The structure was solved by direct methods.
The non-hydrogen atoms were refined anisotropically whwere possible.
H atoms were included in calculated positions.
;

# Insert blank lines between references

_publ_section_references         
;
#
# Put all your general crystallographic references here
# Delete as required from the document CIF
#

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of Gottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of Gottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of Gottingen, Germany.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements   
;
?
;
_publ_section_table_legends      
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)

Table 2. Selected geometric parameters (\%A ,\% )
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H144 Cr8 N0 O40'
_chemical_formula_weight         2170.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   25.081(4)
_cell_length_b                   17.012(3)
_cell_length_c                   30.995(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.617(3)
_cell_angle_gamma                90.00
_cell_volume                     12458(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5700
_cell_measurement_theta_min      2.2185
_cell_measurement_theta_max      21.9385

_exptl_crystal_description       cuboid
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4576
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97660
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.37
_reflns_number_total             25455
_reflns_number_gt                9817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^ > 2sigma(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.
;

_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25455
_refine_ls_number_parameters     936
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1119
_refine_ls_wR_factor_ref         0.3746
_refine_ls_wR_factor_gt          0.3261
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.009

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_1 C 0.3205(4) 0.8167(5) 0.9892(3) 0.066(3) Uani 1 1 d D . .
C2_1 C 0.3488(5) 0.8716(6) 1.0284(4) 0.094(4) Uani 1 1 d D . .
C3_1 C 0.3007(7) 0.9154(11) 1.0383(7) 0.205(9) Uiso 1 1 d D . .
H3A_1 H 0.3167 0.9521 1.0638 0.307 Uiso 1 1 calc R . .
H3B_1 H 0.2763 0.8774 1.0465 0.307 Uiso 1 1 calc R . .
H3C_1 H 0.2784 0.9446 1.0110 0.307 Uiso 1 1 calc R . .
C4_1 C 0.3806(7) 0.9349(9) 1.0113(6) 0.160(6) Uiso 1 1 d D . .
H4A_1 H 0.3990 0.9715 1.0363 0.239 Uiso 1 1 calc R . .
H4B_1 H 0.3538 0.9637 0.9858 0.239 Uiso 1 1 calc R . .
H4C_1 H 0.4093 0.9098 1.0009 0.239 Uiso 1 1 calc R . .
C5_1 C 0.3872(7) 0.8265(10) 1.0689(5) 0.162(7) Uiso 1 1 d D . .
H5A_1 H 0.4048 0.8629 1.0942 0.243 Uiso 1 1 calc R . .
H5B_1 H 0.4168 0.8001 1.0601 0.243 Uiso 1 1 calc R . .
H5C_1 H 0.3651 0.7872 1.0786 0.243 Uiso 1 1 calc R . .
C1_2 C 0.2034(4) 0.7895(6) 0.8796(4) 0.074(3) Uani 1 1 d D . .
C2_2 C 0.1533(7) 0.8365(10) 0.8516(6) 0.153(6) Uiso 1 1 d D . .
C3_2 C 0.1611(9) 0.8832(12) 0.8149(7) 0.219(10) Uiso 1 1 d D . .
H3A_2 H 0.1256 0.9101 0.7982 0.329 Uiso 1 1 calc R . .
H3B_2 H 0.1720 0.8488 0.7939 0.329 Uiso 1 1 calc R . .
H3C_2 H 0.1909 0.9223 0.8280 0.329 Uiso 1 1 calc R . .
C4_2 C 0.1007(8) 0.7811(12) 0.8337(7) 0.214(10) Uiso 1 1 d D . .
H4A_2 H 0.0961 0.7518 0.8594 0.321 Uiso 1 1 calc R . .
H4B_2 H 0.1063 0.7441 0.8113 0.321 Uiso 1 1 calc R . .
H4C_2 H 0.0667 0.8126 0.8190 0.321 Uiso 1 1 calc R . .
C5_2 C 0.1386(11) 0.8947(14) 0.8851(8) 0.298(15) Uiso 1 1 d D . .
H5A_2 H 0.1333 0.8651 0.9105 0.447 Uiso 1 1 calc R . .
H5B_2 H 0.1037 0.9231 0.8686 0.447 Uiso 1 1 calc R . .
H5C_2 H 0.1696 0.9323 0.8972 0.447 Uiso 1 1 calc R . .
C1_3 C 0.3834(4) 0.8378(6) 0.8489(4) 0.078(3) Uani 1 1 d D . .
C2_3 C 0.4073(5) 0.9142(7) 0.8393(5) 0.112(5) Uani 1 1 d D . .
C3_3 C 0.3783(6) 0.9853(8) 0.8511(5) 0.142(6) Uiso 1 1 d D . .
H3A_3 H 0.3960 1.0334 0.8451 0.214 Uiso 1 1 calc R . .
H3B_3 H 0.3819 0.9833 0.8836 0.214 Uiso 1 1 calc R . .
H3C_3 H 0.3381 0.9849 0.8323 0.214 Uiso 1 1 calc R . .
C4_3 C 0.4716(6) 0.9120(10) 0.8626(6) 0.175(7) Uiso 1 1 d D . .
H4A_3 H 0.4878 0.9623 0.8578 0.262 Uiso 1 1 calc R . .
H4B_3 H 0.4875 0.8694 0.8495 0.262 Uiso 1 1 calc R . .
H4C_3 H 0.4805 0.9031 0.8955 0.262 Uiso 1 1 calc R . .
C5_3 C 0.3988(8) 0.9198(11) 0.7875(5) 0.193(8) Uiso 1 1 d D . .
H5A_3 H 0.4139 0.9700 0.7811 0.290 Uiso 1 1 calc R . .
H5B_3 H 0.3583 0.9167 0.7698 0.290 Uiso 1 1 calc R . .
H5C_3 H 0.4187 0.8764 0.7787 0.290 Uiso 1 1 calc R . .
C1_4 C 0.4368(4) 0.6767(6) 0.9216(4) 0.070(3) Uani 1 1 d D . .
C2_4 C 0.4957(6) 0.6685(9) 0.9570(5) 0.138(5) Uiso 1 1 d D . .
C3_4 C 0.5394(7) 0.6965(11) 0.9348(7) 0.192(8) Uiso 1 1 d D . .
H3A_4 H 0.5310 0.7508 0.9242 0.288 Uiso 1 1 calc R . .
H3B_4 H 0.5371 0.6626 0.9086 0.288 Uiso 1 1 calc R . .
H3C_4 H 0.5776 0.6936 0.9573 0.288 Uiso 1 1 calc R . .
C4_4 C 0.5061(11) 0.7208(15) 0.9993(7) 0.284(14) Uiso 1 1 d D . .
H4A_4 H 0.4976 0.7755 0.9896 0.425 Uiso 1 1 calc R . .
H4B_4 H 0.5458 0.7164 1.0189 0.425 Uiso 1 1 calc R . .
H4C_4 H 0.4815 0.7039 1.0163 0.425 Uiso 1 1 calc R . .
C5_4 C 0.5112(10) 0.5843(11) 0.9691(8) 0.245(11) Uiso 1 1 d D . .
H5A_4 H 0.5017 0.5529 0.9411 0.367 Uiso 1 1 calc R . .
H5B_4 H 0.4902 0.5645 0.9884 0.367 Uiso 1 1 calc R . .
H5C_4 H 0.5520 0.5805 0.9859 0.367 Uiso 1 1 calc R . .
C1_5 C 0.4486(4) 0.6063(9) 0.7731(4) 0.100(4) Uani 1 1 d D . .
C2_5 C 0.5062(6) 0.6138(8) 0.7659(4) 0.125(5) Uani 1 1 d D . .
C3_5 C 0.5436(7) 0.5443(10) 0.7899(6) 0.176(7) Uiso 1 1 d D . .
H3A_5 H 0.5805 0.5482 0.7856 0.264 Uiso 1 1 calc R . .
H3B_5 H 0.5252 0.4949 0.7766 0.264 Uiso 1 1 calc R . .
H3C_5 H 0.5489 0.5455 0.8227 0.264 Uiso 1 1 calc R . .
C4_5 C 0.4943(5) 0.6027(7) 0.7143(3) 0.093(3) Uiso 1 1 d D . .
H4A_5 H 0.5297 0.6079 0.7077 0.140 Uiso 1 1 calc R . .
H4B_5 H 0.4674 0.6427 0.6973 0.140 Uiso 1 1 calc R . .
H4C_5 H 0.4783 0.5503 0.7051 0.140 Uiso 1 1 calc R . .
C5_5 C 0.5294(8) 0.6952(9) 0.7826(6) 0.187(8) Uiso 1 1 d D . .
H5A_5 H 0.5659 0.7024 0.7780 0.281 Uiso 1 1 calc R . .
H5B_5 H 0.5345 0.7003 0.8152 0.281 Uiso 1 1 calc R . .
H5C_5 H 0.5027 0.7352 0.7652 0.281 Uiso 1 1 calc R . .
C1_6 C 0.2994(6) 0.6533(11) 0.7262(4) 0.113(5) Uani 1 1 d D . .
C2_6 C 0.2605(8) 0.6955(12) 0.6873(7) 0.203(9) Uiso 1 1 d D . .
C3_6 C 0.2468(10) 0.7778(13) 0.6953(8) 0.251(12) Uiso 1 1 d D . .
H3A_6 H 0.2191 0.7990 0.6674 0.377 Uiso 1 1 calc R . .
H3B_6 H 0.2814 0.8097 0.7037 0.377 Uiso 1 1 calc R . .
H3C_6 H 0.2310 0.7792 0.7202 0.377 Uiso 1 1 calc R . .
C4_6 C 0.2950(9) 0.7094(13) 0.6562(7) 0.238(11) Uiso 1 1 d D . .
H4A_6 H 0.3074 0.6588 0.6478 0.356 Uiso 1 1 calc R . .
H4B_6 H 0.3282 0.7415 0.6723 0.356 Uiso 1 1 calc R . .
H4C_6 H 0.2717 0.7368 0.6285 0.356 Uiso 1 1 calc R . .
C5_6 C 0.2120(12) 0.639(2) 0.6604(11) 0.46(3) Uiso 1 1 d D . .
H5A_6 H 0.2248 0.5844 0.6669 0.694 Uiso 1 1 calc R . .
H5B_6 H 0.2017 0.6491 0.6275 0.694 Uiso 1 1 calc R . .
H5C_6 H 0.1790 0.6476 0.6700 0.694 Uiso 1 1 calc R . .
C1_7 C 0.3225(4) 0.3838(6) 0.6824(3) 0.065(3) Uani 1 1 d D . .
C2_7 C 0.3271(4) 0.3671(6) 0.6352(3) 0.065(3) Uani 1 1 d D . .
C3_7 C 0.2719(4) 0.4022(7) 0.5997(3) 0.084(3) Uani 1 1 d D . .
H3A_7 H 0.2722 0.3933 0.5686 0.126 Uiso 1 1 calc R . .
H3B_7 H 0.2702 0.4588 0.6051 0.126 Uiso 1 1 calc R . .
H3C_7 H 0.2387 0.3765 0.6034 0.126 Uiso 1 1 calc R . .
C4_7 C 0.3809(4) 0.4046(7) 0.6317(4) 0.097(4) Uani 1 1 d D . .
H4A_7 H 0.3836 0.3936 0.6014 0.146 Uiso 1 1 calc R . .
H4B_7 H 0.4140 0.3826 0.6554 0.146 Uiso 1 1 calc R . .
H4C_7 H 0.3796 0.4615 0.6359 0.146 Uiso 1 1 calc R . .
C5_7 C 0.3277(5) 0.2787(6) 0.6276(3) 0.087(3) Uani 1 1 d D . .
H5A_7 H 0.3307 0.2682 0.5974 0.131 Uiso 1 1 calc R . .
H5B_7 H 0.2927 0.2555 0.6292 0.131 Uiso 1 1 calc R . .
H5C_7 H 0.3602 0.2553 0.6513 0.131 Uiso 1 1 calc R . .
C1_8 C 0.3935(6) 0.3558(9) 0.8067(4) 0.093(4) Uiso 1 1 d D . .
C2_8 C 0.4475(7) 0.3172(10) 0.8455(6) 0.162(7) Uiso 1 1 d D . .
C3_8 C 0.4319(8) 0.2338(9) 0.8537(6) 0.181(8) Uiso 1 1 d D . .
H3A_8 H 0.4292 0.2014 0.8269 0.272 Uiso 1 1 calc R . .
H3B_8 H 0.3954 0.2339 0.8588 0.272 Uiso 1 1 calc R . .
H3C_8 H 0.4611 0.2123 0.8807 0.272 Uiso 1 1 calc R . .
C4_8 C 0.4961(8) 0.3259(11) 0.8252(7) 0.197(9) Uiso 1 1 d D . .
H4A_8 H 0.5070 0.3814 0.8260 0.296 Uiso 1 1 calc R . .
H4B_8 H 0.4831 0.3072 0.7934 0.296 Uiso 1 1 calc R . .
H4C_8 H 0.5288 0.2948 0.8434 0.296 Uiso 1 1 calc R . .
C5_8 C 0.4627(10) 0.3760(13) 0.8855(7) 0.247(12) Uiso 1 1 d D . .
H5A_8 H 0.4777 0.4242 0.8766 0.370 Uiso 1 1 calc R . .
H5B_8 H 0.4913 0.3528 0.9123 0.370 Uiso 1 1 calc R . .
H5C_8 H 0.4287 0.3884 0.8931 0.370 Uiso 1 1 calc R . .
C1_9 C 0.2276(4) 0.1716(5) 0.7455(3) 0.064(3) Uani 1 1 d D . .
C2_9 C 0.2263(4) 0.0917(5) 0.7235(3) 0.069(3) Uani 1 1 d D . .
C3_9 C 0.2827(5) 0.0728(8) 0.7186(4) 0.108(4) Uiso 1 1 d D . .
H3A_9 H 0.2810 0.0209 0.7045 0.162 Uiso 1 1 calc R . .
H3B_9 H 0.3121 0.0727 0.7490 0.162 Uiso 1 1 calc R . .
H3C_9 H 0.2919 0.1126 0.6993 0.162 Uiso 1 1 calc R . .
C4_9 C 0.1836(5) 0.0965(7) 0.6741(4) 0.106(4) Uiso 1 1 d D . .
H4A_9 H 0.1458 0.1076 0.6751 0.159 Uiso 1 1 calc R . .
H4B_9 H 0.1831 0.0463 0.6584 0.159 Uiso 1 1 calc R . .
H4C_9 H 0.1950 0.1386 0.6574 0.159 Uiso 1 1 calc R . .
C5_9 C 0.2101(6) 0.0259(7) 0.7501(4) 0.117(4) Uiso 1 1 d D . .
H5A_9 H 0.1730 0.0372 0.7527 0.176 Uiso 1 1 calc R . .
H5B_9 H 0.2385 0.0222 0.7808 0.176 Uiso 1 1 calc R . .
H5C_9 H 0.2084 -0.0240 0.7339 0.176 Uiso 1 1 calc R . .
C1_10 C 0.1441(4) 0.3473(5) 0.7116(3) 0.060(2) Uani 1 1 d D A .
C2_10 C 0.0950(4) 0.3678(7) 0.6693(3) 0.084(3) Uani 1 1 d D . .
C3_10 C 0.0542(7) 0.4272(11) 0.6776(6) 0.091(6) Uiso 0.630(17) 1 d PD A 1
H3A_10 H 0.0410 0.4082 0.7022 0.137 Uiso 0.630(17) 1 calc PR A 1
H3B_10 H 0.0216 0.4339 0.6495 0.137 Uiso 0.630(17) 1 calc PR A 1
H3C_10 H 0.0735 0.4777 0.6865 0.137 Uiso 0.630(17) 1 calc PR A 1
C4_10 C 0.1131(7) 0.3975(11) 0.6293(5) 0.089(6) Uiso 0.630(17) 1 d PD A 1
H4A_10 H 0.1390 0.3593 0.6231 0.133 Uiso 0.630(17) 1 calc PR A 1
H4B_10 H 0.1324 0.4482 0.6374 0.133 Uiso 0.630(17) 1 calc PR A 1
H4C_10 H 0.0796 0.4037 0.6019 0.133 Uiso 0.630(17) 1 calc PR A 1
C5_10 C 0.0675(7) 0.2890(8) 0.6506(6) 0.088(6) Uiso 0.630(17) 1 d PD A 1
H5A_10 H 0.0964 0.2530 0.6472 0.132 Uiso 0.630(17) 1 calc PR A 1
H5B_10 H 0.0383 0.2972 0.6206 0.132 Uiso 0.630(17) 1 calc PR A 1
H5C_10 H 0.0503 0.2663 0.6718 0.132 Uiso 0.630(17) 1 calc PR A 1
C3_10 C 0.0914(15) 0.324(2) 0.6264(8) 0.122(14) Uiso 0.370(17) 1 d PD A 2
H3D_10 H 0.0571 0.3401 0.6016 0.182 Uiso 0.370(17) 1 calc PR A 2
H3E_10 H 0.0901 0.2675 0.6317 0.182 Uiso 0.370(17) 1 calc PR A 2
H3F_10 H 0.1248 0.3363 0.6179 0.182 Uiso 0.370(17) 1 calc PR A 2
C4_10 C 0.1019(17) 0.4596(12) 0.6607(14) 0.17(2) Uiso 0.370(17) 1 d PD A 2
H4D_10 H 0.1022 0.4895 0.6878 0.249 Uiso 0.370(17) 1 calc PR A 2
H4E_10 H 0.0702 0.4771 0.6342 0.249 Uiso 0.370(17) 1 calc PR A 2
H4F_10 H 0.1376 0.4683 0.6550 0.249 Uiso 0.370(17) 1 calc PR A 2
C5_10 C 0.0392(10) 0.371(2) 0.6802(11) 0.124(14) Uiso 0.370(17) 1 d PD A 2
H5D_10 H 0.0468 0.3907 0.7113 0.186 Uiso 0.370(17) 1 calc PR A 2
H5E_10 H 0.0230 0.3178 0.6777 0.186 Uiso 0.370(17) 1 calc PR A 2
H5F_10 H 0.0123 0.4057 0.6583 0.186 Uiso 0.370(17) 1 calc PR A 2
C1_11 C 0.0858(4) 0.2112(5) 0.8316(3) 0.063(2) Uani 1 1 d D A .
C2_11 C 0.0336(6) 0.1582(7) 0.8200(5) 0.125(6) Uani 1 1 d D . .
C3_11 C 0.0016(8) 0.1665(11) 0.8523(6) 0.194(8) Uiso 1 1 d D . .
H3A_11 H -0.0307 0.1302 0.8434 0.290 Uiso 1 1 calc R . .
H3B_11 H -0.0123 0.2206 0.8512 0.290 Uiso 1 1 calc R . .
H3C_11 H 0.0264 0.1542 0.8834 0.290 Uiso 1 1 calc R . .
C4_11 C 0.0483(7) 0.0794(9) 0.8041(6) 0.169(7) Uiso 1 1 d D . .
H4A_11 H 0.0155 0.0444 0.7970 0.253 Uiso 1 1 calc R . .
H4B_11 H 0.0802 0.0560 0.8285 0.253 Uiso 1 1 calc R . .
H4C_11 H 0.0589 0.0868 0.7767 0.253 Uiso 1 1 calc R . .
C5_11 C -0.0120(8) 0.1878(12) 0.7731(6) 0.200(9) Uiso 1 1 d D . .
H5A_11 H -0.0456 0.1541 0.7653 0.300 Uiso 1 1 calc R . .
H5B_11 H 0.0043 0.1852 0.7485 0.300 Uiso 1 1 calc R . .
H5C_11 H -0.0227 0.2421 0.7767 0.300 Uiso 1 1 calc R . .
C1_12 C 0.2358(4) 0.2224(6) 0.9001(3) 0.065(2) Uiso 1 1 d D A .
C2_12 C 0.2753(6) 0.1643(8) 0.9306(5) 0.120(5) Uiso 1 1 d D . .
C3_12 C 0.3215(9) 0.1431(14) 0.9111(8) 0.255(12) Uiso 1 1 d D . .
H3A_12 H 0.3042 0.1252 0.8794 0.383 Uiso 1 1 calc R . .
H3B_12 H 0.3451 0.1010 0.9294 0.383 Uiso 1 1 calc R . .
H3C_12 H 0.3450 0.1894 0.9118 0.383 Uiso 1 1 calc R . .
C4_12 C 0.3052(8) 0.1898(11) 0.9781(5) 0.189(8) Uiso 1 1 d D . .
H4A_12 H 0.3345 0.2282 0.9785 0.283 Uiso 1 1 calc R . .
H4B_12 H 0.3229 0.1442 0.9968 0.283 Uiso 1 1 calc R . .
H4C_12 H 0.2782 0.2139 0.9908 0.283 Uiso 1 1 calc R . .
C5_12 C 0.2372(12) 0.0955(14) 0.9326(10) 0.358(19) Uiso 1 1 d D . .
H5A_12 H 0.2165 0.0774 0.9014 0.537 Uiso 1 1 calc R . .
H5B_12 H 0.2102 0.1126 0.9474 0.537 Uiso 1 1 calc R . .
H5C_12 H 0.2603 0.0524 0.9502 0.537 Uiso 1 1 calc R . .
C1_13 C 0.1312(3) 0.3587(6) 0.9849(3) 0.053(2) Uani 1 1 d D A .
C2_13 C 0.1210(3) 0.3156(5) 1.0242(3) 0.061(2) Uani 1 1 d D . .
C3_13 C 0.0864(4) 0.2412(6) 1.0074(3) 0.077(3) Uani 1 1 d D . .
H3A_13 H 0.0804 0.2144 1.0334 0.115 Uiso 1 1 calc R . .
H3B_13 H 0.1069 0.2062 0.9933 0.115 Uiso 1 1 calc R . .
H3C_13 H 0.0498 0.2551 0.9848 0.115 Uiso 1 1 calc R . .
C4_13 C 0.0917(4) 0.3719(6) 1.0480(3) 0.077(3) Uani 1 1 d D . .
H4A_13 H 0.0847 0.3445 1.0734 0.116 Uiso 1 1 calc R . .
H4B_13 H 0.0557 0.3895 1.0260 0.116 Uiso 1 1 calc R . .
H4C_13 H 0.1162 0.4175 1.0598 0.116 Uiso 1 1 calc R . .
C5_13 C 0.1793(4) 0.2929(7) 1.0578(3) 0.086(3) Uani 1 1 d D . .
H5A_13 H 0.1746 0.2645 1.0838 0.129 Uiso 1 1 calc R . .
H5B_13 H 0.2017 0.3405 1.0688 0.129 Uiso 1 1 calc R . .
H5C_13 H 0.1988 0.2591 1.0422 0.129 Uiso 1 1 calc R . .
C1_14 C 0.0643(3) 0.4698(6) 0.8786(3) 0.055(2) Uani 1 1 d D A .
C2_14 C 0.0037(3) 0.4932(6) 0.8522(3) 0.071(3) Uani 1 1 d D . .
C3_14 C -0.0194(5) 0.4523(8) 0.8067(4) 0.121(5) Uani 1 1 d D . .
H3A_14 H -0.0164 0.3953 0.8114 0.182 Uiso 1 1 calc R . .
H3B_14 H 0.0024 0.4682 0.7871 0.182 Uiso 1 1 calc R . .
H3C_14 H -0.0592 0.4668 0.7919 0.182 Uiso 1 1 calc R . .
C4_14 C -0.0302(4) 0.4699(8) 0.8834(4) 0.118(5) Uani 1 1 d D . .
H4A_14 H -0.0277 0.4129 0.8883 0.177 Uiso 1 1 calc R . .
H4B_14 H -0.0699 0.4851 0.8689 0.177 Uiso 1 1 calc R . .
H4C_14 H -0.0145 0.4968 0.9129 0.177 Uiso 1 1 calc R . .
C5_14 C -0.0021(4) 0.5816(6) 0.8453(4) 0.107(4) Uani 1 1 d D . .
H5A_14 H 0.0116 0.6079 0.8751 0.161 Uiso 1 1 calc R . .
H5B_14 H -0.0420 0.5950 0.8297 0.161 Uiso 1 1 calc R . .
H5C_14 H 0.0203 0.5988 0.8265 0.161 Uiso 1 1 calc R . .
C1_15 C 0.1461(4) 0.6610(7) 0.9955(3) 0.063(3) Uani 1 1 d D A .
C2_15 C 0.1058(4) 0.7049(7) 1.0129(3) 0.084(3) Uani 1 1 d D . .
C3_15 C 0.0778(6) 0.6462(8) 1.0354(5) 0.134(5) Uiso 1 1 d D . .
H3A_15 H 0.1064 0.6232 1.0623 0.200 Uiso 1 1 calc R . .
H3B_15 H 0.0598 0.6045 1.0136 0.200 Uiso 1 1 calc R . .
H3C_15 H 0.0490 0.6731 1.0450 0.200 Uiso 1 1 calc R . .
C4_15 C 0.0595(5) 0.7397(7) 0.9726(4) 0.094(4) Uiso 1 1 d D . .
H4A_15 H 0.0757 0.7795 0.9578 0.141 Uiso 1 1 calc R . .
H4B_15 H 0.0308 0.7641 0.9834 0.141 Uiso 1 1 calc R . .
H4C_15 H 0.0419 0.6980 0.9506 0.141 Uiso 1 1 calc R . .
C5_15 C 0.1352(7) 0.7738(8) 1.0421(5) 0.151(6) Uiso 1 1 d D . .
H5A_15 H 0.1654 0.7544 1.0692 0.227 Uiso 1 1 calc R . .
H5B_15 H 0.1077 0.8037 1.0518 0.227 Uiso 1 1 calc R . .
H5C_15 H 0.1515 0.8079 1.0243 0.227 Uiso 1 1 calc R . .
C1_16 C 0.2785(4) 0.5472(6) 1.0255(3) 0.055(2) Uani 1 1 d D A .
C2_16 C 0.3207(4) 0.5250(6) 1.0702(3) 0.087(3) Uani 1 1 d D . .
C3_16 C 0.3280(7) 0.4348(7) 1.0739(5) 0.143(6) Uiso 1 1 d D . .
H3A_16 H 0.3561 0.4212 1.1036 0.215 Uiso 1 1 calc R . .
H3B_16 H 0.3409 0.4157 1.0493 0.215 Uiso 1 1 calc R . .
H3C_16 H 0.2917 0.4102 1.0712 0.215 Uiso 1 1 calc R . .
C4_16 C 0.3771(6) 0.5605(9) 1.0761(5) 0.148(6) Uiso 1 1 d D . .
H4A_16 H 0.4041 0.5448 1.1059 0.222 Uiso 1 1 calc R . .
H4B_16 H 0.3738 0.6179 1.0748 0.222 Uiso 1 1 calc R . .
H4C_16 H 0.3905 0.5420 1.0516 0.222 Uiso 1 1 calc R . .
C5_16 C 0.2947(8) 0.5539(11) 1.1068(6) 0.180(8) Uiso 1 1 d D . .
H5A_16 H 0.3205 0.5411 1.1376 0.270 Uiso 1 1 calc R . .
H5B_16 H 0.2582 0.5278 1.1017 0.270 Uiso 1 1 calc R . .
H5C_16 H 0.2889 0.6109 1.1041 0.270 Uiso 1 1 calc R . .
Cr1_17 Cr 0.24089(7) 0.68075(8) 0.95895(5) 0.0593(4) Uani 1 1 d . A .
Cr2_17 Cr 0.32487(6) 0.75023(9) 0.90138(5) 0.0591(4) Uani 1 1 d . . .
Cr3_17 Cr 0.37458(7) 0.66747(10) 0.82302(5) 0.0672(5) Uani 1 1 d . . .
Cr4_17 Cr 0.35005(7) 0.49944(11) 0.75922(5) 0.0795(6) Uani 1 1 d . . .
Cr5_17 Cr 0.27080(7) 0.33471(10) 0.75070(5) 0.0659(4) Uani 1 1 d . A .
Cr6_17 Cr 0.17927(6) 0.27115(9) 0.80279(5) 0.0598(4) Uani 1 1 d . A .
Cr7_17 Cr 0.14861(6) 0.33865(8) 0.89499(4) 0.0492(4) Uani 1 1 d . A .
Cr8_17 Cr 0.16842(5) 0.50991(8) 0.95489(4) 0.0501(4) Uani 1 1 d . A .
O1_18 O 0.2841(4) 0.7712(4) 0.9935(3) 0.094(3) Uani 1 1 d . . .
O2_18 O 0.3346(3) 0.8201(4) 0.9547(3) 0.080(2) Uani 1 1 d . . .
O3_18 O 0.1942(3) 0.7506(4) 0.9099(3) 0.093(2) Uani 1 1 d . . .
O4_18 O 0.2482(3) 0.7924(4) 0.8707(2) 0.082(2) Uani 1 1 d . . .
O5_18 O 0.2962(2) 0.6646(3) 0.92917(19) 0.0528(14) Uani 1 1 d . . .
O6_18 O 0.3528(3) 0.8381(4) 0.8729(3) 0.084(2) Uani 1 1 d . . .
O7_18 O 0.3969(4) 0.7781(5) 0.8315(3) 0.096(2) Uani 1 1 d . . .
O8_18 O 0.4024(3) 0.7153(4) 0.9324(2) 0.0717(18) Uani 1 1 d . . .
O9_18 O 0.4291(3) 0.6429(5) 0.8835(2) 0.086(2) Uani 1 1 d . . .
O10_18 O 0.3141(2) 0.6848(3) 0.84759(19) 0.0603(15) Uani 1 1 d . . .
O11_18 O 0.4385(3) 0.6549(5) 0.7998(3) 0.101(3) Uani 1 1 d . . .
O12_18 O 0.4183(4) 0.5491(7) 0.7552(3) 0.138(4) Uani 1 1 d . . .
O13_18 O 0.3211(4) 0.6913(5) 0.7615(3) 0.102(3) Uani 1 1 d . . .
O14_18 O 0.3036(4) 0.5811(7) 0.7206(2) 0.114(3) Uani 1 1 d . . .
O15_18 O 0.3558(3) 0.5549(4) 0.81539(19) 0.0663(17) Uani 1 1 d . . .
O16_18 O 0.3467(4) 0.4419(6) 0.7021(3) 0.115(3) Uani 1 1 d . . .
O17_18 O 0.2943(3) 0.3384(4) 0.6960(2) 0.086(2) Uani 1 1 d . . .
O18_18 O 0.4001(3) 0.4194(5) 0.7972(3) 0.100(3) Uani 1 1 d . . .
O19_18 O 0.3495(3) 0.3109(5) 0.7913(3) 0.096(3) Uani 1 1 d . . .
O20_18 O 0.2817(2) 0.4468(4) 0.76083(18) 0.0624(16) Uani 1 1 d . . .
O21_18 O 0.2609(4) 0.2208(4) 0.7399(3) 0.091(2) Uani 1 1 d . . .
O22_18 O 0.1932(3) 0.1831(4) 0.7662(2) 0.078(2) Uani 1 1 d . . .
O23_18 O 0.1937(3) 0.3541(4) 0.70954(19) 0.0713(18) Uani 1 1 d . . .
O24_18 O 0.1334(2) 0.3236(4) 0.74610(19) 0.0679(18) Uani 1 1 d . . .
O25_18 O 0.2473(2) 0.3254(4) 0.80456(19) 0.0633(16) Uani 1 1 d . . .
O26_18 O 0.1092(3) 0.2162(4) 0.8012(2) 0.0768(19) Uani 1 1 d . . .
O27_18 O 0.1015(3) 0.2456(3) 0.8695(2) 0.0604(16) Uani 1 1 d . . .
O28_18 O 0.2235(3) 0.2133(4) 0.8577(2) 0.080(2) Uani 1 1 d . . .
O29_18 O 0.2158(3) 0.2712(4) 0.91893(19) 0.0641(16) Uani 1 1 d . . .
O30_18 O 0.1633(2) 0.3567(3) 0.83790(18) 0.0535(14) Uani 1 1 d . . .
O31_18 O 0.1339(3) 0.3161(4) 0.9520(2) 0.0630(16) Uani 1 1 d . . .
O32_18 O 0.1385(3) 0.4308(4) 0.98700(19) 0.0636(17) Uani 1 1 d . . .
O33_18 O 0.0784(2) 0.4003(4) 0.87132(18) 0.0545(14) Uani 1 1 d . . .
O34_18 O 0.0955(2) 0.5187(3) 0.90618(19) 0.0555(15) Uani 1 1 d . . .
O35_18 O 0.1943(2) 0.4295(3) 0.92193(18) 0.0520(14) Uani 1 1 d . . .
O36_18 O 0.1394(3) 0.5884(4) 0.9882(2) 0.0690(18) Uani 1 1 d . . .
O37_18 O 0.1856(4) 0.7008(4) 0.9904(3) 0.098(3) Uani 1 1 d . . .
O38_18 O 0.2395(3) 0.5018(3) 1.00646(19) 0.0643(17) Uani 1 1 d . . .
O39_18 O 0.2845(3) 0.6153(4) 1.0103(2) 0.0686(18) Uani 1 1 d . . .
O40_18 O 0.1980(2) 0.5916(3) 0.92496(18) 0.0536(14) Uani 1 1 d . . .

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_1 0.089(7) 0.048(6) 0.076(7) -0.006(5) 0.049(6) -0.004(5)
C2_1 0.113(10) 0.065(7) 0.117(10) -0.019(7) 0.057(8) -0.003(7)
C1_2 0.063(7) 0.069(7) 0.090(8) 0.018(6) 0.027(6) 0.022(5)
C1_3 0.072(7) 0.067(7) 0.112(9) 0.030(6) 0.054(7) 0.004(6)
C2_3 0.105(10) 0.097(10) 0.157(13) 0.044(9) 0.075(10) 0.024(8)
C1_4 0.058(6) 0.076(7) 0.065(6) 0.015(6) 0.006(5) 0.011(5)
C1_5 0.070(7) 0.170(13) 0.075(8) -0.029(8) 0.042(6) -0.021(8)
C2_5 0.151(13) 0.141(12) 0.131(12) -0.040(10) 0.111(11) -0.051(10)
C1_6 0.115(11) 0.173(16) 0.041(7) 0.018(9) 0.012(7) 0.004(12)
C1_7 0.066(6) 0.088(7) 0.038(5) -0.003(5) 0.016(5) -0.011(6)
C2_7 0.067(6) 0.085(7) 0.049(5) -0.008(5) 0.029(5) -0.013(5)
C3_7 0.097(8) 0.111(9) 0.038(5) 0.007(5) 0.015(5) -0.003(7)
C4_7 0.077(7) 0.159(12) 0.069(7) -0.005(7) 0.042(6) -0.009(7)
C5_7 0.092(8) 0.118(10) 0.056(6) -0.006(6) 0.030(6) 0.000(7)
C1_9 0.084(7) 0.074(7) 0.042(5) 0.007(5) 0.032(5) 0.019(6)
C2_9 0.080(7) 0.074(7) 0.061(6) 0.012(5) 0.037(5) 0.017(5)
C1_10 0.070(6) 0.069(6) 0.040(5) 0.003(4) 0.016(5) 0.015(5)
C2_10 0.077(7) 0.120(9) 0.050(6) 0.005(6) 0.013(5) 0.023(7)
C1_11 0.073(6) 0.066(6) 0.059(6) -0.001(5) 0.034(5) -0.010(5)
C2_11 0.172(14) 0.107(10) 0.145(13) -0.053(9) 0.121(12) -0.061(10)
C1_13 0.034(4) 0.087(7) 0.036(4) 0.002(5) 0.008(3) 0.004(4)
C2_13 0.051(5) 0.092(7) 0.041(5) 0.013(5) 0.019(4) -0.004(5)
C3_13 0.090(8) 0.083(7) 0.066(6) 0.005(5) 0.038(6) -0.020(6)
C4_13 0.074(7) 0.118(9) 0.053(6) 0.010(6) 0.040(5) -0.004(6)
C5_13 0.069(7) 0.133(10) 0.059(6) 0.031(6) 0.024(5) 0.003(6)
C1_14 0.050(5) 0.075(7) 0.049(5) 0.019(5) 0.029(4) 0.009(5)
C2_14 0.046(5) 0.087(8) 0.065(6) 0.009(5) 0.001(5) 0.015(5)
C3_14 0.109(10) 0.124(11) 0.085(9) -0.021(8) -0.028(7) 0.035(8)
C4_14 0.062(7) 0.171(13) 0.133(11) 0.048(10) 0.049(8) 0.012(8)
C5_14 0.061(7) 0.095(9) 0.139(11) 0.021(8) -0.001(7) 0.028(6)
C1_15 0.050(5) 0.093(8) 0.052(5) 0.004(5) 0.025(4) 0.011(5)
C2_15 0.061(6) 0.117(9) 0.082(7) -0.005(7) 0.034(6) 0.013(6)
C1_16 0.055(5) 0.065(6) 0.050(5) 0.004(5) 0.026(4) 0.001(5)
C2_16 0.083(8) 0.088(8) 0.078(7) 0.021(6) 0.013(6) -0.024(6)
Cr1_17 0.0728(10) 0.0537(9) 0.0662(9) 0.0050(7) 0.0429(8) 0.0028(7)
Cr2_17 0.0634(9) 0.0601(9) 0.0646(9) 0.0061(7) 0.0356(8) -0.0022(7)
Cr3_17 0.0697(10) 0.0846(12) 0.0586(9) 0.0022(8) 0.0363(8) -0.0051(8)
Cr4_17 0.0681(10) 0.1239(15) 0.0527(9) -0.0270(9) 0.0285(8) -0.0233(10)
Cr5_17 0.0700(10) 0.0878(12) 0.0515(8) 0.0047(8) 0.0358(8) 0.0031(8)
Cr6_17 0.0661(9) 0.0789(11) 0.0435(8) 0.0038(7) 0.0305(7) 0.0065(8)
Cr7_17 0.0518(8) 0.0616(9) 0.0399(7) 0.0048(6) 0.0230(6) 0.0009(7)
Cr8_17 0.0435(7) 0.0692(9) 0.0393(7) 0.0001(6) 0.0160(6) -0.0068(7)
O1_18 0.151(7) 0.066(5) 0.110(6) -0.026(4) 0.101(6) -0.029(5)
O2_18 0.091(5) 0.070(5) 0.095(5) -0.017(4) 0.052(4) -0.018(4)
O3_18 0.079(5) 0.092(5) 0.127(7) 0.059(5) 0.062(5) 0.032(4)
O4_18 0.076(5) 0.091(5) 0.088(5) 0.043(4) 0.041(4) 0.021(4)
O5_18 0.056(3) 0.050(3) 0.062(4) 0.009(3) 0.032(3) 0.003(3)
O6_18 0.099(5) 0.072(5) 0.107(6) 0.016(4) 0.070(5) -0.006(4)
O7_18 0.116(6) 0.092(6) 0.114(6) 0.006(5) 0.083(5) -0.015(5)
O8_18 0.058(4) 0.107(5) 0.053(4) 0.002(4) 0.021(3) 0.008(4)
O9_18 0.062(4) 0.114(6) 0.072(5) -0.021(4) 0.012(4) 0.022(4)
O10_18 0.064(4) 0.071(4) 0.049(3) 0.002(3) 0.022(3) -0.007(3)
O11_18 0.097(6) 0.121(7) 0.116(6) -0.031(5) 0.076(5) -0.027(5)
O12_18 0.100(6) 0.219(11) 0.121(7) -0.106(8) 0.070(6) -0.081(7)
O13_18 0.139(7) 0.115(7) 0.064(5) 0.028(5) 0.051(5) 0.032(5)
O14_18 0.121(7) 0.165(9) 0.038(4) -0.004(5) 0.005(4) -0.055(7)
O15_18 0.070(4) 0.079(4) 0.053(4) -0.004(3) 0.025(3) 0.003(3)
O16_18 0.117(6) 0.174(9) 0.083(5) -0.061(6) 0.071(5) -0.079(6)
O17_18 0.118(6) 0.099(5) 0.067(4) -0.006(4) 0.066(4) -0.013(5)
O18_18 0.056(4) 0.113(7) 0.104(6) -0.044(5) -0.009(4) 0.011(4)
O19_18 0.082(5) 0.115(6) 0.114(6) 0.050(5) 0.062(5) 0.038(5)
O20_18 0.061(4) 0.087(5) 0.047(3) -0.001(3) 0.028(3) -0.006(3)
O21_18 0.128(7) 0.073(5) 0.107(6) 0.002(4) 0.084(5) 0.003(5)
O22_18 0.102(5) 0.079(5) 0.073(4) -0.004(4) 0.058(4) -0.006(4)
O23_18 0.073(5) 0.096(5) 0.042(3) 0.007(3) 0.015(3) -0.011(4)
O24_18 0.058(4) 0.108(5) 0.042(3) 0.010(3) 0.023(3) 0.012(3)
O25_18 0.053(3) 0.096(5) 0.046(3) 0.012(3) 0.023(3) 0.008(3)
O26_18 0.096(5) 0.087(5) 0.063(4) -0.015(4) 0.047(4) -0.022(4)
O27_18 0.075(4) 0.065(4) 0.052(4) -0.007(3) 0.037(3) -0.011(3)
O28_18 0.110(6) 0.087(5) 0.060(4) 0.018(3) 0.051(4) 0.036(4)
O29_18 0.068(4) 0.080(4) 0.046(3) 0.014(3) 0.021(3) 0.022(3)
O30_18 0.061(4) 0.061(4) 0.046(3) 0.004(3) 0.029(3) -0.001(3)
O31_18 0.080(4) 0.066(4) 0.052(4) 0.001(3) 0.035(3) -0.005(3)
O32_18 0.078(4) 0.073(4) 0.052(4) -0.016(3) 0.036(3) -0.027(4)
O33_18 0.041(3) 0.074(4) 0.051(3) -0.007(3) 0.019(3) 0.003(3)
O34_18 0.036(3) 0.069(4) 0.052(3) -0.010(3) 0.003(3) 0.004(3)
O35_18 0.047(3) 0.062(4) 0.051(3) 0.004(3) 0.021(3) 0.003(3)
O36_18 0.076(4) 0.082(5) 0.059(4) -0.012(4) 0.036(3) -0.022(4)
O37_18 0.129(7) 0.065(5) 0.146(7) -0.007(4) 0.106(6) -0.002(4)
O38_18 0.063(4) 0.059(4) 0.053(4) 0.007(3) -0.004(3) -0.019(3)
O39_18 0.080(5) 0.074(5) 0.049(4) -0.001(3) 0.018(3) -0.025(4)
O40_18 0.048(3) 0.068(4) 0.050(3) 0.008(3) 0.023(3) 0.002(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 O2_18 1.237(10) . ?
C1_1 O1_18 1.237(11) . ?
C1_1 C2_1 1.508(12) . ?
C2_1 C5_1 1.509(13) . ?
C2_1 C4_1 1.536(13) . ?
C2_1 C3_1 1.534(14) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C1_2 O4_18 1.246(11) . ?
C1_2 O3_18 1.232(12) . ?
C1_2 C2_2 1.497(14) . ?
C2_2 C3_2 1.453(15) . ?
C2_2 C4_2 1.563(15) . ?
C2_2 C5_2 1.567(16) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C1_3 O6_18 1.236(11) . ?
C1_3 O7_18 1.249(12) . ?
C1_3 C2_3 1.503(12) . ?
C2_3 C3_3 1.519(13) . ?
C2_3 C4_3 1.528(14) . ?
C2_3 C5_3 1.551(14) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C1_4 O8_18 1.216(11) . ?
C1_4 O9_18 1.270(12) . ?
C1_4 C2_4 1.524(13) . ?
C2_4 C5_4 1.498(15) . ?
C2_4 C4_4 1.530(15) . ?
C2_4 C3_4 1.552(15) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C1_5 O12_18 1.245(14) . ?
C1_5 O11_18 1.256(13) . ?
C1_5 C2_5 1.538(12) . ?
C2_5 C5_5 1.523(14) . ?
C2_5 C3_5 1.537(14) . ?
C2_5 C4_5 1.536(12) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C1_6 O13_18 1.230(16) . ?
C1_6 O14_18 1.248(17) . ?
C1_6 C2_6 1.461(15) . ?
C2_6 C3_6 1.483(16) . ?
C2_6 C4_6 1.513(16) . ?
C2_6 C5_6 1.555(17) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C1_7 O17_18 1.214(11) . ?
C1_7 O16_18 1.212(11) . ?
C1_7 C2_7 1.534(10) . ?
C2_7 C5_7 1.523(11) . ?
C2_7 C4_7 1.530(11) . ?
C2_7 C3_7 1.569(11) . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C1_8 O18_18 1.148(13) . ?
C1_8 O19_18 1.296(14) . ?
C1_8 C2_8 1.618(15) . ?
C2_8 C3_8 1.514(14) . ?
C2_8 C5_8 1.538(15) . ?
C2_8 C4_8 1.556(15) . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C1_9 O21_18 1.237(11) . ?
C1_9 O22_18 1.250(10) . ?
C1_9 C2_9 1.517(11) . ?
C2_9 C3_9 1.506(11) . ?
C2_9 C5_9 1.525(12) . ?
C2_9 C4_9 1.549(11) . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C1_10 O24_18 1.254(10) . ?
C1_10 O23_18 1.271(10) . ?
C1_10 C2_10 1.508(10) . ?
C2_10 C3_10 1.499(16) . ?
C2_10 C3_10 1.520(13) . ?
C2_10 C5_10 1.530(13) . ?
C2_10 C4_10 1.544(13) . ?
C2_10 C5_10 1.545(16) . ?
C2_10 C4_10 1.603(17) . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C3_10 H3D_10 0.9800 . ?
C3_10 H3E_10 0.9800 . ?
C3_10 H3F_10 0.9800 . ?
C4_10 H4D_10 0.9800 . ?
C4_10 H4E_10 0.9800 . ?
C4_10 H4F_10 0.9800 . ?
C5_10 H5D_10 0.9800 . ?
C5_10 H5E_10 0.9800 . ?
C5_10 H5F_10 0.9800 . ?
C1_11 O27_18 1.249(10) . ?
C1_11 O26_18 1.271(10) . ?
C1_11 C2_11 1.530(12) . ?
C2_11 C3_11 1.487(14) . ?
C2_11 C4_11 1.515(13) . ?
C2_11 C5_11 1.600(15) . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C1_12 O29_18 1.215(11) . ?
C1_12 O28_18 1.255(10) . ?
C1_12 C2_12 1.491(13) . ?
C2_12 C4_12 1.476(14) . ?
C2_12 C3_12 1.519(15) . ?
C2_12 C5_12 1.526(16) . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C1_13 O32_18 1.237(10) . ?
C1_13 O31_18 1.272(10) . ?
C1_13 C2_13 1.515(10) . ?
C2_13 C3_13 1.524(11) . ?
C2_13 C5_13 1.532(10) . ?
C2_13 C4_13 1.537(11) . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C1_14 O34_18 1.258(10) . ?
C1_14 O33_18 1.275(10) . ?
C1_14 C2_14 1.520(10) . ?
C2_14 C3_14 1.503(11) . ?
C2_14 C5_14 1.518(11) . ?
C2_14 C4_14 1.538(11) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
C1_15 O37_18 1.253(11) . ?
C1_15 O36_18 1.256(11) . ?
C1_15 C2_15 1.497(11) . ?
C2_15 C4_15 1.511(11) . ?
C2_15 C5_15 1.512(13) . ?
C2_15 C3_15 1.519(13) . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
C1_16 O38_18 1.229(10) . ?
C1_16 O39_18 1.279(10) . ?
C1_16 C2_16 1.482(11) . ?
C2_16 C4_16 1.492(13) . ?
C2_16 C3_16 1.546(13) . ?
C2_16 C5_16 1.566(13) . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
Cr1_17 O5_18 1.927(5) . ?
Cr1_17 O39_18 1.950(7) . ?
Cr1_17 O40_18 1.952(6) . ?
Cr1_17 O37_18 1.974(7) . ?
Cr1_17 O3_18 1.975(7) . ?
Cr1_17 O1_18 1.977(7) . ?
Cr2_17 O5_18 1.949(5) . ?
Cr2_17 O8_18 1.950(7) . ?
Cr2_17 O10_18 1.947(6) . ?
Cr2_17 O4_18 1.972(7) . ?
Cr2_17 O2_18 1.983(7) . ?
Cr2_17 O6_18 1.979(6) . ?
Cr3_17 O10_18 1.936(6) . ?
Cr3_17 O7_18 1.956(8) . ?
Cr3_17 O9_18 1.959(7) . ?
Cr3_17 O13_18 1.971(8) . ?
Cr3_17 O15_18 1.968(7) . ?
Cr3_17 O11_18 1.977(7) . ?
Cr4_17 O14_18 1.945(11) . ?
Cr4_17 O15_18 1.943(6) . ?
Cr4_17 O20_18 1.949(6) . ?
Cr4_17 O12_18 1.950(8) . ?
Cr4_17 O18_18 1.955(9) . ?
Cr4_17 O16_18 2.001(7) . ?
Cr5_17 O20_18 1.937(7) . ?
Cr5_17 O25_18 1.955(5) . ?
Cr5_17 O23_18 1.955(7) . ?
Cr5_17 O21_18 1.969(8) . ?
Cr5_17 O17_18 1.975(6) . ?
Cr5_17 O19_18 1.993(8) . ?
Cr6_17 O25_18 1.924(6) . ?
Cr6_17 O30_18 1.937(6) . ?
Cr6_17 O24_18 1.962(6) . ?
Cr6_17 O28_18 1.957(6) . ?
Cr6_17 O26_18 1.976(7) . ?
Cr6_17 O22_18 1.980(7) . ?
Cr7_17 O35_18 1.939(6) . ?
Cr7_17 O30_18 1.950(5) . ?
Cr7_17 O31_18 1.960(6) . ?
Cr7_17 O29_18 1.966(6) . ?
Cr7_17 O33_18 1.969(6) . ?
Cr7_17 O27_18 1.975(6) . ?
Cr8_17 O35_18 1.946(5) . ?
Cr8_17 O34_18 1.948(5) . ?
Cr8_17 O40_18 1.950(5) . ?
Cr8_17 O38_18 1.960(6) . ?
Cr8_17 O32_18 1.966(6) . ?
Cr8_17 O36_18 1.971(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
O2_18 C1_1 O1_18 123.9(9) . . ?
O2_18 C1_1 C2_1 118.3(9) . . ?
O1_18 C1_1 C2_1 117.8(9) . . ?
C1_1 C2_1 C5_1 110.5(10) . . ?
C1_1 C2_1 C4_1 108.3(10) . . ?
C5_1 C2_1 C4_1 112.4(12) . . ?
C1_1 C2_1 C3_1 105.9(11) . . ?
C5_1 C2_1 C3_1 114.0(12) . . ?
C4_1 C2_1 C3_1 105.3(11) . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
O4_18 C1_2 O3_18 127.2(9) . . ?
O4_18 C1_2 C2_2 119.6(11) . . ?
O3_18 C1_2 C2_2 113.2(10) . . ?
C3_2 C2_2 C1_2 116.0(15) . . ?
C3_2 C2_2 C4_2 111.8(15) . . ?
C1_2 C2_2 C4_2 109.2(13) . . ?
C3_2 C2_2 C5_2 107.2(15) . . ?
C1_2 C2_2 C5_2 106.9(14) . . ?
C4_2 C2_2 C5_2 105.0(15) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.4 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.4 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
O6_18 C1_3 O7_18 125.1(9) . . ?
O6_18 C1_3 C2_3 119.1(10) . . ?
O7_18 C1_3 C2_3 115.7(9) . . ?
C1_3 C2_3 C3_3 112.6(10) . . ?
C1_3 C2_3 C4_3 108.3(10) . . ?
C3_3 C2_3 C4_3 114.9(13) . . ?
C1_3 C2_3 C5_3 109.4(12) . . ?
C3_3 C2_3 C5_3 106.9(11) . . ?
C4_3 C2_3 C5_3 104.4(11) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.4 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
O8_18 C1_4 O9_18 127.0(9) . . ?
O8_18 C1_4 C2_4 117.2(10) . . ?
O9_18 C1_4 C2_4 115.8(10) . . ?
C5_4 C2_4 C1_4 112.1(13) . . ?
C5_4 C2_4 C4_4 112.7(15) . . ?
C1_4 C2_4 C4_4 114.1(14) . . ?
C5_4 C2_4 C3_4 104.0(14) . . ?
C1_4 C2_4 C3_4 108.1(12) . . ?
C4_4 C2_4 C3_4 105.0(14) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.4 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.3 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.6 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C5_4 H5A_4 109.6 . . ?
C2_4 C5_4 H5B_4 109.3 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
O12_18 C1_5 O11_18 125.4(9) . . ?
O12_18 C1_5 C2_5 117.6(11) . . ?
O11_18 C1_5 C2_5 116.7(11) . . ?
C5_5 C2_5 C3_5 115.7(13) . . ?
C5_5 C2_5 C1_5 107.2(11) . . ?
C3_5 C2_5 C1_5 108.5(11) . . ?
C5_5 C2_5 C4_5 112.6(11) . . ?
C3_5 C2_5 C4_5 106.4(11) . . ?
C1_5 C2_5 C4_5 106.0(10) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
O13_18 C1_6 O14_18 127.4(12) . . ?
O13_18 C1_6 C2_6 116.7(16) . . ?
O14_18 C1_6 C2_6 115.7(15) . . ?
C1_6 C2_6 C3_6 117.0(18) . . ?
C1_6 C2_6 C4_6 103.6(15) . . ?
C3_6 C2_6 C4_6 100.0(16) . . ?
C1_6 C2_6 C5_6 108.8(18) . . ?
C3_6 C2_6 C5_6 119(2) . . ?
C4_6 C2_6 C5_6 105.5(18) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.4 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.4 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C5_6 H5A_6 109.4 . . ?
C2_6 C5_6 H5B_6 109.4 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
O17_18 C1_7 O16_18 126.7(8) . . ?
O17_18 C1_7 C2_7 116.9(9) . . ?
O16_18 C1_7 C2_7 116.4(9) . . ?
C5_7 C2_7 C4_7 110.3(8) . . ?
C5_7 C2_7 C1_7 109.8(8) . . ?
C4_7 C2_7 C1_7 110.0(8) . . ?
C5_7 C2_7 C3_7 108.7(8) . . ?
C4_7 C2_7 C3_7 112.6(8) . . ?
C1_7 C2_7 C3_7 105.4(7) . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
O18_18 C1_8 O19_18 129.8(12) . . ?
O18_18 C1_8 C2_8 114.7(12) . . ?
O19_18 C1_8 C2_8 115.5(12) . . ?
C3_8 C2_8 C5_8 118.8(15) . . ?
C3_8 C2_8 C4_8 116.0(15) . . ?
C5_8 C2_8 C4_8 104.4(14) . . ?
C3_8 C2_8 C1_8 107.9(13) . . ?
C5_8 C2_8 C1_8 104.7(13) . . ?
C4_8 C2_8 C1_8 103.5(13) . . ?
C2_8 C3_8 H3A_8 109.4 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_8 C4_8 H4A_8 109.5 . . ?
C2_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C2_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C2_8 C5_8 H5A_8 109.5 . . ?
C2_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
C2_8 C5_8 H5C_8 109.4 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
O21_18 C1_9 O22_18 125.6(9) . . ?
O21_18 C1_9 C2_9 117.1(8) . . ?
O22_18 C1_9 C2_9 117.2(9) . . ?
C3_9 C2_9 C1_9 111.0(9) . . ?
C3_9 C2_9 C5_9 109.1(9) . . ?
C1_9 C2_9 C5_9 112.5(8) . . ?
C3_9 C2_9 C4_9 105.9(8) . . ?
C1_9 C2_9 C4_9 107.5(8) . . ?
C5_9 C2_9 C4_9 110.6(9) . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C2_9 C5_9 H5A_9 109.5 . . ?
C2_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
C2_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
O24_18 C1_10 O23_18 124.4(7) . . ?
O24_18 C1_10 C2_10 117.9(8) . . ?
O23_18 C1_10 C2_10 117.6(8) . . ?
C3_10 C2_10 C1_10 116.3(14) . . ?
C3_10 C2_10 C3_10 129.5(16) . . ?
C1_10 C2_10 C3_10 114.0(9) . . ?
C3_10 C2_10 C5_10 49.0(14) . . ?
C1_10 C2_10 C5_10 105.1(9) . . ?
C3_10 C2_10 C5_10 113.8(11) . . ?
C3_10 C2_10 C4_10 52.7(14) . . ?
C1_10 C2_10 C4_10 113.5(10) . . ?
C3_10 C2_10 C4_10 108.4(11) . . ?
C5_10 C2_10 C4_10 101.4(10) . . ?
C3_10 C2_10 C5_10 114.9(18) . . ?
C1_10 C2_10 C5_10 110.8(14) . . ?
C3_10 C2_10 C5_10 39.8(14) . . ?
C5_10 C2_10 C5_10 77.7(16) . . ?
C4_10 C2_10 C5_10 134.2(16) . . ?
C3_10 C2_10 C4_10 108.2(18) . . ?
C1_10 C2_10 C4_10 105.4(15) . . ?
C3_10 C2_10 C4_10 59.9(15) . . ?
C5_10 C2_10 C4_10 148.3(16) . . ?
C4_10 C2_10 C4_10 58.0(15) . . ?
C5_10 C2_10 C4_10 99.3(17) . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C2_10 C5_10 H5A_10 109.5 . . ?
C2_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
C2_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C2_10 C3_10 H3D_10 109.5 . . ?
C2_10 C3_10 H3E_10 109.5 . . ?
H3D_10 C3_10 H3E_10 109.5 . . ?
C2_10 C3_10 H3F_10 109.5 . . ?
H3D_10 C3_10 H3F_10 109.5 . . ?
H3E_10 C3_10 H3F_10 109.5 . . ?
C2_10 C4_10 H4D_10 109.5 . . ?
C2_10 C4_10 H4E_10 109.5 . . ?
H4D_10 C4_10 H4E_10 109.5 . . ?
C2_10 C4_10 H4F_10 109.5 . . ?
H4D_10 C4_10 H4F_10 109.5 . . ?
H4E_10 C4_10 H4F_10 109.5 . . ?
C2_10 C5_10 H5D_10 109.4 . . ?
C2_10 C5_10 H5E_10 109.5 . . ?
H5D_10 C5_10 H5E_10 109.5 . . ?
C2_10 C5_10 H5F_10 109.5 . . ?
H5D_10 C5_10 H5F_10 109.5 . . ?
H5E_10 C5_10 H5F_10 109.5 . . ?
O27_18 C1_11 O26_18 126.0(8) . . ?
O27_18 C1_11 C2_11 118.2(8) . . ?
O26_18 C1_11 C2_11 115.8(8) . . ?
C3_11 C2_11 C4_11 123.2(13) . . ?
C3_11 C2_11 C1_11 113.4(11) . . ?
C4_11 C2_11 C1_11 108.4(11) . . ?
C3_11 C2_11 C5_11 101.4(13) . . ?
C4_11 C2_11 C5_11 99.3(11) . . ?
C1_11 C2_11 C5_11 108.9(11) . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.4 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C2_11 C5_11 H5A_11 109.5 . . ?
C2_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
C2_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
O29_18 C1_12 O28_18 126.2(9) . . ?
O29_18 C1_12 C2_12 116.3(10) . . ?
O28_18 C1_12 C2_12 117.3(10) . . ?
C4_12 C2_12 C1_12 116.4(12) . . ?
C4_12 C2_12 C3_12 105.5(14) . . ?
C1_12 C2_12 C3_12 109.8(13) . . ?
C4_12 C2_12 C5_12 107.5(15) . . ?
C1_12 C2_12 C5_12 103.9(14) . . ?
C3_12 C2_12 C5_12 114.0(16) . . ?
C2_12 C3_12 H3A_12 109.4 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C2_12 C4_12 H4A_12 109.4 . . ?
C2_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C2_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_12 C5_12 H5A_12 109.5 . . ?
C2_12 C5_12 H5B_12 109.4 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
C2_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
O32_18 C1_13 O31_18 124.0(7) . . ?
O32_18 C1_13 C2_13 120.0(8) . . ?
O31_18 C1_13 C2_13 115.9(8) . . ?
C1_13 C2_13 C3_13 111.0(7) . . ?
C1_13 C2_13 C5_13 106.7(7) . . ?
C3_13 C2_13 C5_13 109.0(8) . . ?
C1_13 C2_13 C4_13 108.7(7) . . ?
C3_13 C2_13 C4_13 111.9(7) . . ?
C5_13 C2_13 C4_13 109.4(8) . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
O34_18 C1_14 O33_18 126.1(7) . . ?
O34_18 C1_14 C2_14 118.2(8) . . ?
O33_18 C1_14 C2_14 115.7(8) . . ?
C3_14 C2_14 C5_14 109.7(9) . . ?
C3_14 C2_14 C1_14 112.7(8) . . ?
C5_14 C2_14 C1_14 111.6(8) . . ?
C3_14 C2_14 C4_14 110.5(10) . . ?
C5_14 C2_14 C4_14 107.3(9) . . ?
C1_14 C2_14 C4_14 104.9(7) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_14 C4_14 H4A_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_14 C5_14 H5A_14 109.5 . . ?
C2_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
C2_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
O37_18 C1_15 O36_18 124.9(8) . . ?
O37_18 C1_15 C2_15 115.8(10) . . ?
O36_18 C1_15 C2_15 119.3(9) . . ?
C1_15 C2_15 C4_15 108.8(8) . . ?
C1_15 C2_15 C5_15 110.4(10) . . ?
C4_15 C2_15 C5_15 106.0(10) . . ?
C1_15 C2_15 C3_15 108.1(10) . . ?
C4_15 C2_15 C3_15 106.9(9) . . ?
C5_15 C2_15 C3_15 116.3(11) . . ?
C2_15 C3_15 H3A_15 109.5 . . ?
C2_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C2_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C2_15 C4_15 H4A_15 109.5 . . ?
C2_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C2_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_15 C5_15 H5A_15 109.5 . . ?
C2_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
C2_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
O38_18 C1_16 O39_18 124.4(8) . . ?
O38_18 C1_16 C2_16 119.5(8) . . ?
O39_18 C1_16 C2_16 116.0(8) . . ?
C4_16 C2_16 C1_16 111.3(9) . . ?
C4_16 C2_16 C3_16 107.9(11) . . ?
C1_16 C2_16 C3_16 110.6(10) . . ?
C4_16 C2_16 C5_16 113.2(11) . . ?
C1_16 C2_16 C5_16 104.9(10) . . ?
C3_16 C2_16 C5_16 109.0(10) . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C2_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C2_16 C4_16 H4A_16 109.5 . . ?
C2_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C2_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C2_16 C5_16 H5A_16 109.5 . . ?
C2_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
C2_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
O5_18 Cr1_17 O39_18 90.7(3) . . ?
O5_18 Cr1_17 O40_18 89.2(2) . . ?
O39_18 Cr1_17 O40_18 93.1(2) . . ?
O5_18 Cr1_17 O37_18 178.0(3) . . ?
O39_18 Cr1_17 O37_18 89.4(3) . . ?
O40_18 Cr1_17 O37_18 92.8(3) . . ?
O5_18 Cr1_17 O3_18 93.1(3) . . ?
O39_18 Cr1_17 O3_18 175.9(3) . . ?
O40_18 Cr1_17 O3_18 88.6(3) . . ?
O37_18 Cr1_17 O3_18 86.7(3) . . ?
O5_18 Cr1_17 O1_18 91.0(3) . . ?
O39_18 Cr1_17 O1_18 87.0(3) . . ?
O40_18 Cr1_17 O1_18 179.8(3) . . ?
O37_18 Cr1_17 O1_18 87.0(3) . . ?
O3_18 Cr1_17 O1_18 91.4(4) . . ?
O5_18 Cr2_17 O8_18 90.5(3) . . ?
O5_18 Cr2_17 O10_18 89.1(2) . . ?
O8_18 Cr2_17 O10_18 94.4(3) . . ?
O5_18 Cr2_17 O4_18 92.3(3) . . ?
O8_18 Cr2_17 O4_18 176.4(3) . . ?
O10_18 Cr2_17 O4_18 87.8(3) . . ?
O5_18 Cr2_17 O2_18 92.3(3) . . ?
O8_18 Cr2_17 O2_18 87.0(3) . . ?
O10_18 Cr2_17 O2_18 177.9(3) . . ?
O4_18 Cr2_17 O2_18 90.6(3) . . ?
O5_18 Cr2_17 O6_18 179.1(3) . . ?
O8_18 Cr2_17 O6_18 90.4(3) . . ?
O10_18 Cr2_17 O6_18 91.1(3) . . ?
O4_18 Cr2_17 O6_18 86.8(3) . . ?
O2_18 Cr2_17 O6_18 87.4(3) . . ?
O10_18 Cr3_17 O7_18 91.6(3) . . ?
O10_18 Cr3_17 O9_18 92.5(3) . . ?
O7_18 Cr3_17 O9_18 90.0(4) . . ?
O10_18 Cr3_17 O13_18 88.9(3) . . ?
O7_18 Cr3_17 O13_18 90.2(4) . . ?
O9_18 Cr3_17 O13_18 178.5(3) . . ?
O10_18 Cr3_17 O15_18 90.4(3) . . ?
O7_18 Cr3_17 O15_18 177.4(3) . . ?
O9_18 Cr3_17 O15_18 88.2(3) . . ?
O13_18 Cr3_17 O15_18 91.5(3) . . ?
O10_18 Cr3_17 O11_18 176.9(3) . . ?
O7_18 Cr3_17 O11_18 85.6(3) . . ?
O9_18 Cr3_17 O11_18 86.2(3) . . ?
O13_18 Cr3_17 O11_18 92.3(4) . . ?
O15_18 Cr3_17 O11_18 92.4(3) . . ?
O14_18 Cr4_17 O15_18 93.0(3) . . ?
O14_18 Cr4_17 O20_18 89.7(3) . . ?
O15_18 Cr4_17 O20_18 90.1(3) . . ?
O14_18 Cr4_17 O12_18 90.5(5) . . ?
O15_18 Cr4_17 O12_18 92.5(3) . . ?
O20_18 Cr4_17 O12_18 177.4(3) . . ?
O14_18 Cr4_17 O18_18 177.0(4) . . ?
O15_18 Cr4_17 O18_18 87.7(3) . . ?
O20_18 Cr4_17 O18_18 93.3(3) . . ?
O12_18 Cr4_17 O18_18 86.6(5) . . ?
O14_18 Cr4_17 O16_18 88.1(4) . . ?
O15_18 Cr4_17 O16_18 178.3(3) . . ?
O20_18 Cr4_17 O16_18 91.3(3) . . ?
O12_18 Cr4_17 O16_18 86.1(3) . . ?
O18_18 Cr4_17 O16_18 91.1(4) . . ?
O20_18 Cr5_17 O25_18 90.5(3) . . ?
O20_18 Cr5_17 O23_18 89.7(3) . . ?
O25_18 Cr5_17 O23_18 93.1(3) . . ?
O20_18 Cr5_17 O21_18 178.8(3) . . ?
O25_18 Cr5_17 O21_18 90.5(3) . . ?
O23_18 Cr5_17 O21_18 90.8(3) . . ?
O20_18 Cr5_17 O17_18 92.4(3) . . ?
O25_18 Cr5_17 O17_18 177.1(3) . . ?
O23_18 Cr5_17 O17_18 87.1(3) . . ?
O21_18 Cr5_17 O17_18 86.6(3) . . ?
O20_18 Cr5_17 O19_18 92.4(3) . . ?
O25_18 Cr5_17 O19_18 87.8(3) . . ?
O23_18 Cr5_17 O19_18 177.7(3) . . ?
O21_18 Cr5_17 O19_18 87.1(4) . . ?
O17_18 Cr5_17 O19_18 91.9(3) . . ?
O25_18 Cr6_17 O30_18 88.4(3) . . ?
O25_18 Cr6_17 O24_18 93.2(3) . . ?
O30_18 Cr6_17 O24_18 89.5(2) . . ?
O25_18 Cr6_17 O28_18 88.7(3) . . ?
O30_18 Cr6_17 O28_18 93.0(2) . . ?
O24_18 Cr6_17 O28_18 176.9(3) . . ?
O25_18 Cr6_17 O26_18 179.5(3) . . ?
O30_18 Cr6_17 O26_18 91.1(3) . . ?
O24_18 Cr6_17 O26_18 86.7(3) . . ?
O28_18 Cr6_17 O26_18 91.4(3) . . ?
O25_18 Cr6_17 O22_18 93.1(3) . . ?
O30_18 Cr6_17 O22_18 178.4(3) . . ?
O24_18 Cr6_17 O22_18 89.6(3) . . ?
O28_18 Cr6_17 O22_18 87.8(3) . . ?
O26_18 Cr6_17 O22_18 87.4(3) . . ?
O35_18 Cr7_17 O30_18 90.0(2) . . ?
O35_18 Cr7_17 O31_18 91.8(2) . . ?
O30_18 Cr7_17 O31_18 177.8(3) . . ?
O35_18 Cr7_17 O29_18 89.7(3) . . ?
O30_18 Cr7_17 O29_18 92.0(2) . . ?
O31_18 Cr7_17 O29_18 86.7(2) . . ?
O35_18 Cr7_17 O33_18 93.6(2) . . ?
O30_18 Cr7_17 O33_18 89.8(2) . . ?
O31_18 Cr7_17 O33_18 91.4(2) . . ?
O29_18 Cr7_17 O33_18 176.3(3) . . ?
O35_18 Cr7_17 O27_18 178.1(2) . . ?
O30_18 Cr7_17 O27_18 91.9(2) . . ?
O31_18 Cr7_17 O27_18 86.3(2) . . ?
O29_18 Cr7_17 O27_18 90.3(3) . . ?
O33_18 Cr7_17 O27_18 86.4(3) . . ?
O35_18 Cr8_17 O34_18 92.3(2) . . ?
O35_18 Cr8_17 O40_18 90.2(2) . . ?
O34_18 Cr8_17 O40_18 89.1(2) . . ?
O35_18 Cr8_17 O38_18 90.3(3) . . ?
O34_18 Cr8_17 O38_18 176.7(3) . . ?
O40_18 Cr8_17 O38_18 92.9(2) . . ?
O35_18 Cr8_17 O32_18 92.0(2) . . ?
O34_18 Cr8_17 O32_18 91.5(3) . . ?
O40_18 Cr8_17 O32_18 177.6(2) . . ?
O38_18 Cr8_17 O32_18 86.3(3) . . ?
O35_18 Cr8_17 O36_18 177.5(3) . . ?
O34_18 Cr8_17 O36_18 86.4(3) . . ?
O40_18 Cr8_17 O36_18 91.9(3) . . ?
O38_18 Cr8_17 O36_18 90.9(3) . . ?
O32_18 Cr8_17 O36_18 85.9(3) . . ?
C1_1 O1_18 Cr1_17 136.1(6) . . ?
C1_1 O2_18 Cr2_17 134.6(6) . . ?
C1_2 O3_18 Cr1_17 134.1(6) . . ?
C1_2 O4_18 Cr2_17 133.3(6) . . ?
Cr1_17 O5_18 Cr2_17 122.5(3) . . ?
C1_3 O6_18 Cr2_17 130.6(7) . . ?
C1_3 O7_18 Cr3_17 137.3(6) . . ?
C1_4 O8_18 Cr2_17 135.2(6) . . ?
C1_4 O9_18 Cr3_17 129.2(6) . . ?
Cr3_17 O10_18 Cr2_17 121.4(3) . . ?
C1_5 O11_18 Cr3_17 132.9(7) . . ?
C1_5 O12_18 Cr4_17 136.8(7) . . ?
C1_6 O13_18 Cr3_17 135.0(9) . . ?
C1_6 O14_18 Cr4_17 132.7(8) . . ?
Cr4_17 O15_18 Cr3_17 121.5(3) . . ?
C1_7 O16_18 Cr4_17 135.1(6) . . ?
C1_7 O17_18 Cr5_17 133.9(7) . . ?
C1_8 O18_18 Cr4_17 133.8(9) . . ?
C1_8 O19_18 Cr5_17 130.8(8) . . ?
Cr5_17 O20_18 Cr4_17 121.7(3) . . ?
C1_9 O21_18 Cr5_17 134.0(6) . . ?
C1_9 O22_18 Cr6_17 134.2(7) . . ?
C1_10 O23_18 Cr5_17 136.2(5) . . ?
C1_10 O24_18 Cr6_17 132.9(6) . . ?
Cr6_17 O25_18 Cr5_17 122.2(3) . . ?
C1_11 O26_18 Cr6_17 129.9(6) . . ?
C1_11 O27_18 Cr7_17 135.1(5) . . ?
C1_12 O28_18 Cr6_17 135.9(6) . . ?
C1_12 O29_18 Cr7_17 131.1(6) . . ?
Cr6_17 O30_18 Cr7_17 122.0(3) . . ?
C1_13 O31_18 Cr7_17 133.5(6) . . ?
C1_13 O32_18 Cr8_17 136.6(5) . . ?
C1_14 O33_18 Cr7_17 133.9(5) . . ?
C1_14 O34_18 Cr8_17 133.0(6) . . ?
Cr7_17 O35_18 Cr8_17 122.2(3) . . ?
C1_15 O36_18 Cr8_17 135.2(6) . . ?
C1_15 O37_18 Cr1_17 133.2(7) . . ?
C1_16 O38_18 Cr8_17 135.0(6) . . ?
C1_16 O39_18 Cr1_17 135.6(6) . . ?
Cr8_17 O40_18 Cr1_17 121.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2_18 C1_1 C2_1 C5_1 -110.4(12) . . . . ?
O1_18 C1_1 C2_1 C5_1 70.2(14) . . . . ?
O2_18 C1_1 C2_1 C4_1 13.2(14) . . . . ?
O1_18 C1_1 C2_1 C4_1 -166.2(11) . . . . ?
O2_18 C1_1 C2_1 C3_1 125.7(12) . . . . ?
O1_18 C1_1 C2_1 C3_1 -53.7(14) . . . . ?
O4_18 C1_2 C2_2 C3_2 0(2) . . . . ?
O3_18 C1_2 C2_2 C3_2 -179.5(14) . . . . ?
O4_18 C1_2 C2_2 C4_2 127.5(14) . . . . ?
O3_18 C1_2 C2_2 C4_2 -52.0(17) . . . . ?
O4_18 C1_2 C2_2 C5_2 -119.4(16) . . . . ?
O3_18 C1_2 C2_2 C5_2 61.0(17) . . . . ?
O6_18 C1_3 C2_3 C3_3 -14.5(17) . . . . ?
O7_18 C1_3 C2_3 C3_3 165.8(12) . . . . ?
O6_18 C1_3 C2_3 C4_3 113.6(13) . . . . ?
O7_18 C1_3 C2_3 C4_3 -66.1(15) . . . . ?
O6_18 C1_3 C2_3 C5_3 -133.2(13) . . . . ?
O7_18 C1_3 C2_3 C5_3 47.1(15) . . . . ?
O8_18 C1_4 C2_4 C5_4 121.0(15) . . . . ?
O9_18 C1_4 C2_4 C5_4 -59.9(17) . . . . ?
O8_18 C1_4 C2_4 C4_4 -8.6(19) . . . . ?
O9_18 C1_4 C2_4 C4_4 170.5(14) . . . . ?
O8_18 C1_4 C2_4 C3_4 -125.0(13) . . . . ?
O9_18 C1_4 C2_4 C3_4 54.1(15) . . . . ?
O12_18 C1_5 C2_5 C5_5 169.1(14) . . . . ?
O11_18 C1_5 C2_5 C5_5 -16.9(17) . . . . ?
O12_18 C1_5 C2_5 C3_5 -65.3(16) . . . . ?
O11_18 C1_5 C2_5 C3_5 108.7(14) . . . . ?
O12_18 C1_5 C2_5 C4_5 48.6(16) . . . . ?
O11_18 C1_5 C2_5 C4_5 -137.4(12) . . . . ?
O13_18 C1_6 C2_6 C3_6 -6(2) . . . . ?
O14_18 C1_6 C2_6 C3_6 169.6(17) . . . . ?
O13_18 C1_6 C2_6 C4_6 103.4(18) . . . . ?
O14_18 C1_6 C2_6 C4_6 -81.5(19) . . . . ?
O13_18 C1_6 C2_6 C5_6 -144.7(19) . . . . ?
O14_18 C1_6 C2_6 C5_6 30(2) . . . . ?
O17_18 C1_7 C2_7 C5_7 -34.6(12) . . . . ?
O16_18 C1_7 C2_7 C5_7 146.5(10) . . . . ?
O17_18 C1_7 C2_7 C4_7 -156.1(10) . . . . ?
O16_18 C1_7 C2_7 C4_7 25.0(13) . . . . ?
O17_18 C1_7 C2_7 C3_7 82.3(11) . . . . ?
O16_18 C1_7 C2_7 C3_7 -96.6(11) . . . . ?
O18_18 C1_8 C2_8 C3_8 -179.6(14) . . . . ?
O19_18 C1_8 C2_8 C3_8 0.8(18) . . . . ?
O18_18 C1_8 C2_8 C5_8 53.0(18) . . . . ?
O19_18 C1_8 C2_8 C5_8 -126.7(14) . . . . ?
O18_18 C1_8 C2_8 C4_8 -56.1(17) . . . . ?
O19_18 C1_8 C2_8 C4_8 124.3(14) . . . . ?
O21_18 C1_9 C2_9 C3_9 27.9(12) . . . . ?
O22_18 C1_9 C2_9 C3_9 -155.2(9) . . . . ?
O21_18 C1_9 C2_9 C5_9 150.5(10) . . . . ?
O22_18 C1_9 C2_9 C5_9 -32.6(12) . . . . ?
O21_18 C1_9 C2_9 C4_9 -87.5(11) . . . . ?
O22_18 C1_9 C2_9 C4_9 89.5(10) . . . . ?
O24_18 C1_10 C2_10 C3_10 -122.3(18) . . . . ?
O23_18 C1_10 C2_10 C3_10 57(2) . . . . ?
O24_18 C1_10 C2_10 C3_10 54.3(14) . . . . ?
O23_18 C1_10 C2_10 C3_10 -126.8(12) . . . . ?
O24_18 C1_10 C2_10 C5_10 -71.0(12) . . . . ?
O23_18 C1_10 C2_10 C5_10 107.8(11) . . . . ?
O24_18 C1_10 C2_10 C4_10 179.2(10) . . . . ?
O23_18 C1_10 C2_10 C4_10 -2.0(14) . . . . ?
O24_18 C1_10 C2_10 C5_10 11(2) . . . . ?
O23_18 C1_10 C2_10 C5_10 -169.9(18) . . . . ?
O24_18 C1_10 C2_10 C4_10 117.8(18) . . . . ?
O23_18 C1_10 C2_10 C4_10 -63.4(19) . . . . ?
O27_18 C1_11 C2_11 C3_11 11.0(17) . . . . ?
O26_18 C1_11 C2_11 C3_11 -168.7(12) . . . . ?
O27_18 C1_11 C2_11 C4_11 -129.7(12) . . . . ?
O26_18 C1_11 C2_11 C4_11 50.6(15) . . . . ?
O27_18 C1_11 C2_11 C5_11 123.1(12) . . . . ?
O26_18 C1_11 C2_11 C5_11 -56.6(14) . . . . ?
O29_18 C1_12 C2_12 C4_12 -25.7(17) . . . . ?
O28_18 C1_12 C2_12 C4_12 158.6(12) . . . . ?
O29_18 C1_12 C2_12 C3_12 -145.5(13) . . . . ?
O28_18 C1_12 C2_12 C3_12 38.8(17) . . . . ?
O29_18 C1_12 C2_12 C5_12 92.2(16) . . . . ?
O28_18 C1_12 C2_12 C5_12 -83.5(16) . . . . ?
O32_18 C1_13 C2_13 C3_13 152.7(8) . . . . ?
O31_18 C1_13 C2_13 C3_13 -30.0(10) . . . . ?
O32_18 C1_13 C2_13 C5_13 -88.7(10) . . . . ?
O31_18 C1_13 C2_13 C5_13 88.7(9) . . . . ?
O32_18 C1_13 C2_13 C4_13 29.2(10) . . . . ?
O31_18 C1_13 C2_13 C4_13 -153.4(7) . . . . ?
O34_18 C1_14 C2_14 C3_14 151.7(9) . . . . ?
O33_18 C1_14 C2_14 C3_14 -29.9(12) . . . . ?
O34_18 C1_14 C2_14 C5_14 27.8(12) . . . . ?
O33_18 C1_14 C2_14 C5_14 -153.8(8) . . . . ?
O34_18 C1_14 C2_14 C4_14 -88.0(10) . . . . ?
O33_18 C1_14 C2_14 C4_14 90.3(10) . . . . ?
O37_18 C1_15 C2_15 C4_15 87.7(11) . . . . ?
O36_18 C1_15 C2_15 C4_15 -94.1(11) . . . . ?
O37_18 C1_15 C2_15 C5_15 -28.3(13) . . . . ?
O36_18 C1_15 C2_15 C5_15 149.9(10) . . . . ?
O37_18 C1_15 C2_15 C3_15 -156.5(10) . . . . ?
O36_18 C1_15 C2_15 C3_15 21.7(13) . . . . ?
O38_18 C1_16 C2_16 C4_16 149.9(10) . . . . ?
O39_18 C1_16 C2_16 C4_16 -32.7(13) . . . . ?
O38_18 C1_16 C2_16 C3_16 30.0(13) . . . . ?
O39_18 C1_16 C2_16 C3_16 -152.6(9) . . . . ?
O38_18 C1_16 C2_16 C5_16 -87.4(12) . . . . ?
O39_18 C1_16 C2_16 C5_16 90.0(11) . . . . ?
O2_18 C1_1 O1_18 Cr1_17 9.5(18) . . . . ?
C2_1 C1_1 O1_18 Cr1_17 -171.1(8) . . . . ?
O5_18 Cr1_17 O1_18 C1_1 20.5(11) . . . . ?
O39_18 Cr1_17 O1_18 C1_1 111.1(11) . . . . ?
O40_18 Cr1_17 O1_18 C1_1 -148(100) . . . . ?
O37_18 Cr1_17 O1_18 C1_1 -159.3(11) . . . . ?
O3_18 Cr1_17 O1_18 C1_1 -72.6(11) . . . . ?
O1_18 C1_1 O2_18 Cr2_17 -16.5(17) . . . . ?
C2_1 C1_1 O2_18 Cr2_17 164.1(7) . . . . ?
O5_18 Cr2_17 O2_18 C1_1 -9.6(10) . . . . ?
O8_18 Cr2_17 O2_18 C1_1 -100.0(10) . . . . ?
O10_18 Cr2_17 O2_18 C1_1 125(7) . . . . ?
O4_18 Cr2_17 O2_18 C1_1 82.8(10) . . . . ?
O6_18 Cr2_17 O2_18 C1_1 169.5(10) . . . . ?
O4_18 C1_2 O3_18 Cr1_17 3(2) . . . . ?
C2_2 C1_2 O3_18 Cr1_17 -177.5(9) . . . . ?
O5_18 Cr1_17 O3_18 C1_2 -19.9(12) . . . . ?
O39_18 Cr1_17 O3_18 C1_2 138(4) . . . . ?
O40_18 Cr1_17 O3_18 C1_2 -109.0(11) . . . . ?
O37_18 Cr1_17 O3_18 C1_2 158.0(12) . . . . ?
O1_18 Cr1_17 O3_18 C1_2 71.2(12) . . . . ?
O3_18 C1_2 O4_18 Cr2_17 -7.6(19) . . . . ?
C2_2 C1_2 O4_18 Cr2_17 172.9(9) . . . . ?
O5_18 Cr2_17 O4_18 C1_2 26.7(10) . . . . ?
O8_18 Cr2_17 O4_18 C1_2 -115(4) . . . . ?
O10_18 Cr2_17 O4_18 C1_2 115.7(10) . . . . ?
O2_18 Cr2_17 O4_18 C1_2 -65.6(10) . . . . ?
O6_18 Cr2_17 O4_18 C1_2 -153.0(10) . . . . ?
O39_18 Cr1_17 O5_18 Cr2_17 -134.6(4) . . . . ?
O40_18 Cr1_17 O5_18 Cr2_17 132.4(3) . . . . ?
O37_18 Cr1_17 O5_18 Cr2_17 -40(9) . . . . ?
O3_18 Cr1_17 O5_18 Cr2_17 43.9(4) . . . . ?
O1_18 Cr1_17 O5_18 Cr2_17 -47.6(4) . . . . ?
O8_18 Cr2_17 O5_18 Cr1_17 131.7(4) . . . . ?
O10_18 Cr2_17 O5_18 Cr1_17 -133.8(4) . . . . ?
O4_18 Cr2_17 O5_18 Cr1_17 -46.0(4) . . . . ?
O2_18 Cr2_17 O5_18 Cr1_17 44.7(4) . . . . ?
O6_18 Cr2_17 O5_18 Cr1_17 -30(19) . . . . ?
O7_18 C1_3 O6_18 Cr2_17 11.4(19) . . . . ?
C2_3 C1_3 O6_18 Cr2_17 -168.2(8) . . . . ?
O5_18 Cr2_17 O6_18 C1_3 -142(18) . . . . ?
O8_18 Cr2_17 O6_18 C1_3 55.9(10) . . . . ?
O10_18 Cr2_17 O6_18 C1_3 -38.5(10) . . . . ?
O4_18 Cr2_17 O6_18 C1_3 -126.3(11) . . . . ?
O2_18 Cr2_17 O6_18 C1_3 142.9(10) . . . . ?
O6_18 C1_3 O7_18 Cr3_17 10(2) . . . . ?
C2_3 C1_3 O7_18 Cr3_17 -169.9(9) . . . . ?
O10_18 Cr3_17 O7_18 C1_3 5.6(13) . . . . ?
O9_18 Cr3_17 O7_18 C1_3 -87.0(13) . . . . ?
O13_18 Cr3_17 O7_18 C1_3 94.5(13) . . . . ?
O15_18 Cr3_17 O7_18 C1_3 -135(6) . . . . ?
O11_18 Cr3_17 O7_18 C1_3 -173.2(13) . . . . ?
O9_18 C1_4 O8_18 Cr2_17 -3.3(18) . . . . ?
C2_4 C1_4 O8_18 Cr2_17 175.7(8) . . . . ?
O5_18 Cr2_17 O8_18 C1_4 99.1(10) . . . . ?
O10_18 Cr2_17 O8_18 C1_4 10.0(10) . . . . ?
O4_18 Cr2_17 O8_18 C1_4 -119(4) . . . . ?
O2_18 Cr2_17 O8_18 C1_4 -168.6(10) . . . . ?
O6_18 Cr2_17 O8_18 C1_4 -81.2(10) . . . . ?
O8_18 C1_4 O9_18 Cr3_17 24.3(17) . . . . ?
C2_4 C1_4 O9_18 Cr3_17 -154.7(8) . . . . ?
O10_18 Cr3_17 O9_18 C1_4 -42.6(10) . . . . ?
O7_18 Cr3_17 O9_18 C1_4 49.0(10) . . . . ?
O13_18 Cr3_17 O9_18 C1_4 147(14) . . . . ?
O15_18 Cr3_17 O9_18 C1_4 -132.9(9) . . . . ?
O11_18 Cr3_17 O9_18 C1_4 134.5(10) . . . . ?
O7_18 Cr3_17 O10_18 Cr2_17 -42.3(4) . . . . ?
O9_18 Cr3_17 O10_18 Cr2_17 47.9(4) . . . . ?
O13_18 Cr3_17 O10_18 Cr2_17 -132.4(4) . . . . ?
O15_18 Cr3_17 O10_18 Cr2_17 136.1(4) . . . . ?
O11_18 Cr3_17 O10_18 Cr2_17 -19(6) . . . . ?
O5_18 Cr2_17 O10_18 Cr3_17 -127.8(3) . . . . ?
O8_18 Cr2_17 O10_18 Cr3_17 -37.3(4) . . . . ?
O4_18 Cr2_17 O10_18 Cr3_17 139.9(4) . . . . ?
O2_18 Cr2_17 O10_18 Cr3_17 97(8) . . . . ?
O6_18 Cr2_17 O10_18 Cr3_17 53.1(4) . . . . ?
O12_18 C1_5 O11_18 Cr3_17 -3(2) . . . . ?
C2_5 C1_5 O11_18 Cr3_17 -176.2(9) . . . . ?
O10_18 Cr3_17 O11_18 C1_5 -179(100) . . . . ?
O7_18 Cr3_17 O11_18 C1_5 -155.1(13) . . . . ?
O9_18 Cr3_17 O11_18 C1_5 114.6(13) . . . . ?
O13_18 Cr3_17 O11_18 C1_5 -65.1(13) . . . . ?
O15_18 Cr3_17 O11_18 C1_5 26.5(12) . . . . ?
O11_18 C1_5 O12_18 Cr4_17 -5(3) . . . . ?
C2_5 C1_5 O12_18 Cr4_17 168.2(11) . . . . ?
O14_18 Cr4_17 O12_18 C1_5 78.1(16) . . . . ?
O15_18 Cr4_17 O12_18 C1_5 -15.0(16) . . . . ?
O20_18 Cr4_17 O12_18 C1_5 171(9) . . . . ?
O18_18 Cr4_17 O12_18 C1_5 -102.5(16) . . . . ?
O16_18 Cr4_17 O12_18 C1_5 166.1(16) . . . . ?
O14_18 C1_6 O13_18 Cr3_17 5(3) . . . . ?
C2_6 C1_6 O13_18 Cr3_17 179.6(11) . . . . ?
O10_18 Cr3_17 O13_18 C1_6 -112.6(13) . . . . ?
O7_18 Cr3_17 O13_18 C1_6 155.9(13) . . . . ?
O9_18 Cr3_17 O13_18 C1_6 58(15) . . . . ?
O15_18 Cr3_17 O13_18 C1_6 -22.2(13) . . . . ?
O11_18 Cr3_17 O13_18 C1_6 70.3(13) . . . . ?
O13_18 C1_6 O14_18 Cr4_17 -8(3) . . . . ?
C2_6 C1_6 O14_18 Cr4_17 177.4(11) . . . . ?
O15_18 Cr4_17 O14_18 C1_6 27.2(14) . . . . ?
O20_18 Cr4_17 O14_18 C1_6 117.3(14) . . . . ?
O12_18 Cr4_17 O14_18 C1_6 -65.4(14) . . . . ?
O18_18 Cr4_17 O14_18 C1_6 -76(7) . . . . ?
O16_18 Cr4_17 O14_18 C1_6 -151.5(14) . . . . ?
O14_18 Cr4_17 O15_18 Cr3_17 -47.1(4) . . . . ?
O20_18 Cr4_17 O15_18 Cr3_17 -136.8(4) . . . . ?
O12_18 Cr4_17 O15_18 Cr3_17 43.5(5) . . . . ?
O18_18 Cr4_17 O15_18 Cr3_17 130.0(4) . . . . ?
O16_18 Cr4_17 O15_18 Cr3_17 83(12) . . . . ?
O10_18 Cr3_17 O15_18 Cr4_17 133.9(4) . . . . ?
O7_18 Cr3_17 O15_18 Cr4_17 -86(6) . . . . ?
O9_18 Cr3_17 O15_18 Cr4_17 -133.6(4) . . . . ?
O13_18 Cr3_17 O15_18 Cr4_17 45.0(4) . . . . ?
O11_18 Cr3_17 O15_18 Cr4_17 -47.4(4) . . . . ?
O17_18 C1_7 O16_18 Cr4_17 -6(2) . . . . ?
C2_7 C1_7 O16_18 Cr4_17 172.5(8) . . . . ?
O14_18 Cr4_17 O16_18 C1_7 -106.6(13) . . . . ?
O15_18 Cr4_17 O16_18 C1_7 123(11) . . . . ?
O20_18 Cr4_17 O16_18 C1_7 -17.0(13) . . . . ?
O12_18 Cr4_17 O16_18 C1_7 162.8(13) . . . . ?
O18_18 Cr4_17 O16_18 C1_7 76.3(13) . . . . ?
O16_18 C1_7 O17_18 Cr5_17 2.9(19) . . . . ?
C2_7 C1_7 O17_18 Cr5_17 -175.9(7) . . . . ?
O20_18 Cr5_17 O17_18 C1_7 22.1(10) . . . . ?
O25_18 Cr5_17 O17_18 C1_7 -154(6) . . . . ?
O23_18 Cr5_17 O17_18 C1_7 111.7(10) . . . . ?
O21_18 Cr5_17 O17_18 C1_7 -157.3(11) . . . . ?
O19_18 Cr5_17 O17_18 C1_7 -70.3(10) . . . . ?
O19_18 C1_8 O18_18 Cr4_17 8(2) . . . . ?
C2_8 C1_8 O18_18 Cr4_17 -172.0(9) . . . . ?
O14_18 Cr4_17 O18_18 C1_8 -148(7) . . . . ?
O15_18 Cr4_17 O18_18 C1_8 108.5(13) . . . . ?
O20_18 Cr4_17 O18_18 C1_8 18.6(13) . . . . ?
O12_18 Cr4_17 O18_18 C1_8 -158.8(13) . . . . ?
O16_18 Cr4_17 O18_18 C1_8 -72.8(13) . . . . ?
O18_18 C1_8 O19_18 Cr5_17 -9(2) . . . . ?
C2_8 C1_8 O19_18 Cr5_17 170.7(8) . . . . ?
O20_18 Cr5_17 O19_18 C1_8 -16.7(11) . . . . ?
O25_18 Cr5_17 O19_18 C1_8 -107.1(11) . . . . ?
O23_18 Cr5_17 O19_18 C1_8 138(7) . . . . ?
O21_18 Cr5_17 O19_18 C1_8 162.2(11) . . . . ?
O17_18 Cr5_17 O19_18 C1_8 75.7(11) . . . . ?
O25_18 Cr5_17 O20_18 Cr4_17 132.5(3) . . . . ?
O23_18 Cr5_17 O20_18 Cr4_17 -134.3(3) . . . . ?
O21_18 Cr5_17 O20_18 Cr4_17 -17(18) . . . . ?
O17_18 Cr5_17 O20_18 Cr4_17 -47.3(4) . . . . ?
O19_18 Cr5_17 O20_18 Cr4_17 44.7(4) . . . . ?
O14_18 Cr4_17 O20_18 Cr5_17 133.4(4) . . . . ?
O15_18 Cr4_17 O20_18 Cr5_17 -133.6(3) . . . . ?
O12_18 Cr4_17 O20_18 Cr5_17 40(10) . . . . ?
O18_18 Cr4_17 O20_18 Cr5_17 -45.9(4) . . . . ?
O16_18 Cr4_17 O20_18 Cr5_17 45.3(4) . . . . ?
O22_18 C1_9 O21_18 Cr5_17 -9.2(17) . . . . ?
C2_9 C1_9 O21_18 Cr5_17 167.5(7) . . . . ?
O20_18 Cr5_17 O21_18 C1_9 -176(100) . . . . ?
O25_18 Cr5_17 O21_18 C1_9 34.2(10) . . . . ?
O23_18 Cr5_17 O21_18 C1_9 -59.0(10) . . . . ?
O17_18 Cr5_17 O21_18 C1_9 -146.0(10) . . . . ?
O19_18 Cr5_17 O21_18 C1_9 122.0(10) . . . . ?
O21_18 C1_9 O22_18 Cr6_17 -7.1(16) . . . . ?
C2_9 C1_9 O22_18 Cr6_17 176.2(6) . . . . ?
O25_18 Cr6_17 O22_18 C1_9 -9.9(9) . . . . ?
O30_18 Cr6_17 O22_18 C1_9 143(9) . . . . ?
O24_18 Cr6_17 O22_18 C1_9 83.3(9) . . . . ?
O28_18 Cr6_17 O22_18 C1_9 -98.5(9) . . . . ?
O26_18 Cr6_17 O22_18 C1_9 170.0(9) . . . . ?
O24_18 C1_10 O23_18 Cr5_17 0.5(15) . . . . ?
C2_10 C1_10 O23_18 Cr5_17 -178.2(7) . . . . ?
O20_18 Cr5_17 O23_18 C1_10 -104.4(9) . . . . ?
O25_18 Cr5_17 O23_18 C1_10 -13.9(9) . . . . ?
O21_18 Cr5_17 O23_18 C1_10 76.7(9) . . . . ?
O17_18 Cr5_17 O23_18 C1_10 163.2(9) . . . . ?
O19_18 Cr5_17 O23_18 C1_10 101(7) . . . . ?
O23_18 C1_10 O24_18 Cr6_17 -13.1(15) . . . . ?
C2_10 C1_10 O24_18 Cr6_17 165.7(7) . . . . ?
O25_18 Cr6_17 O24_18 C1_10 33.5(9) . . . . ?
O30_18 Cr6_17 O24_18 C1_10 121.8(9) . . . . ?
O28_18 Cr6_17 O24_18 C1_10 -94(5) . . . . ?
O26_18 Cr6_17 O24_18 C1_10 -147.0(9) . . . . ?
O22_18 Cr6_17 O24_18 C1_10 -59.6(9) . . . . ?
O30_18 Cr6_17 O25_18 Cr5_17 -136.4(4) . . . . ?
O24_18 Cr6_17 O25_18 Cr5_17 -46.9(4) . . . . ?
O28_18 Cr6_17 O25_18 Cr5_17 130.6(4) . . . . ?
O26_18 Cr6_17 O25_18 Cr5_17 -126(38) . . . . ?
O22_18 Cr6_17 O25_18 Cr5_17 42.9(4) . . . . ?
O20_18 Cr5_17 O25_18 Cr6_17 130.4(4) . . . . ?
O23_18 Cr5_17 O25_18 Cr6_17 40.7(4) . . . . ?
O21_18 Cr5_17 O25_18 Cr6_17 -50.2(4) . . . . ?
O17_18 Cr5_17 O25_18 Cr6_17 -54(6) . . . . ?
O19_18 Cr5_17 O25_18 Cr6_17 -137.2(4) . . . . ?
O27_18 C1_11 O26_18 Cr6_17 4.8(15) . . . . ?
C2_11 C1_11 O26_18 Cr6_17 -175.6(8) . . . . ?
O25_18 Cr6_17 O26_18 C1_11 -47(39) . . . . ?
O30_18 Cr6_17 O26_18 C1_11 -36.9(9) . . . . ?
O24_18 Cr6_17 O26_18 C1_11 -126.4(9) . . . . ?
O28_18 Cr6_17 O26_18 C1_11 56.1(9) . . . . ?
O22_18 Cr6_17 O26_18 C1_11 143.8(9) . . . . ?
O26_18 C1_11 O27_18 Cr7_17 20.3(16) . . . . ?
C2_11 C1_11 O27_18 Cr7_17 -159.3(8) . . . . ?
O35_18 Cr7_17 O27_18 C1_11 178(100) . . . . ?
O30_18 Cr7_17 O27_18 C1_11 -1.0(9) . . . . ?
O31_18 Cr7_17 O27_18 C1_11 -179.7(9) . . . . ?
O29_18 Cr7_17 O27_18 C1_11 -93.0(9) . . . . ?
O33_18 Cr7_17 O27_18 C1_11 88.6(9) . . . . ?
O29_18 C1_12 O28_18 Cr6_17 8.9(17) . . . . ?
C2_12 C1_12 O28_18 Cr6_17 -175.9(8) . . . . ?
O25_18 Cr6_17 O28_18 C1_12 92.0(10) . . . . ?
O30_18 Cr6_17 O28_18 C1_12 3.7(10) . . . . ?
O24_18 Cr6_17 O28_18 C1_12 -140(5) . . . . ?
O26_18 Cr6_17 O28_18 C1_12 -87.5(10) . . . . ?
O22_18 Cr6_17 O28_18 C1_12 -174.8(10) . . . . ?
O28_18 C1_12 O29_18 Cr7_17 14.5(16) . . . . ?
C2_12 C1_12 O29_18 Cr7_17 -160.8(8) . . . . ?
O35_18 Cr7_17 O29_18 C1_12 -129.1(9) . . . . ?
O30_18 Cr7_17 O29_18 C1_12 -39.1(9) . . . . ?
O31_18 Cr7_17 O29_18 C1_12 139.1(9) . . . . ?
O33_18 Cr7_17 O29_18 C1_12 80(4) . . . . ?
O27_18 Cr7_17 O29_18 C1_12 52.7(9) . . . . ?
O25_18 Cr6_17 O30_18 Cr7_17 -126.2(3) . . . . ?
O24_18 Cr6_17 O30_18 Cr7_17 140.6(4) . . . . ?
O28_18 Cr6_17 O30_18 Cr7_17 -37.6(4) . . . . ?
O26_18 Cr6_17 O30_18 Cr7_17 53.9(4) . . . . ?
O22_18 Cr6_17 O30_18 Cr7_17 80(9) . . . . ?
O35_18 Cr7_17 O30_18 Cr6_17 138.6(3) . . . . ?
O31_18 Cr7_17 O30_18 Cr6_17 -6(7) . . . . ?
O29_18 Cr7_17 O30_18 Cr6_17 49.0(4) . . . . ?
O33_18 Cr7_17 O30_18 Cr6_17 -127.8(3) . . . . ?
O27_18 Cr7_17 O30_18 Cr6_17 -41.4(4) . . . . ?
O32_18 C1_13 O31_18 Cr7_17 -0.2(13) . . . . ?
C2_13 C1_13 O31_18 Cr7_17 -177.4(5) . . . . ?
O35_18 Cr7_17 O31_18 C1_13 28.2(8) . . . . ?
O30_18 Cr7_17 O31_18 C1_13 172(80) . . . . ?
O29_18 Cr7_17 O31_18 C1_13 117.8(8) . . . . ?
O33_18 Cr7_17 O31_18 C1_13 -65.4(8) . . . . ?
O27_18 Cr7_17 O31_18 C1_13 -151.7(8) . . . . ?
O31_18 C1_13 O32_18 Cr8_17 -13.4(14) . . . . ?
C2_13 C1_13 O32_18 Cr8_17 163.7(6) . . . . ?
O35_18 Cr8_17 O32_18 C1_13 -8.0(9) . . . . ?
O34_18 Cr8_17 O32_18 C1_13 84.4(9) . . . . ?
O40_18 Cr8_17 O32_18 C1_13 -170(6) . . . . ?
O38_18 Cr8_17 O32_18 C1_13 -98.2(9) . . . . ?
O36_18 Cr8_17 O32_18 C1_13 170.7(9) . . . . ?
O34_18 C1_14 O33_18 Cr7_17 -1.5(12) . . . . ?
C2_14 C1_14 O33_18 Cr7_17 -179.7(5) . . . . ?
O35_18 Cr7_17 O33_18 C1_14 -13.3(7) . . . . ?
O30_18 Cr7_17 O33_18 C1_14 -103.3(7) . . . . ?
O31_18 Cr7_17 O33_18 C1_14 78.6(7) . . . . ?
O29_18 Cr7_17 O33_18 C1_14 138(4) . . . . ?
O27_18 Cr7_17 O33_18 C1_14 164.8(7) . . . . ?
O33_18 C1_14 O34_18 Cr8_17 -12.0(12) . . . . ?
C2_14 C1_14 O34_18 Cr8_17 166.2(6) . . . . ?
O35_18 Cr8_17 O34_18 C1_14 33.7(7) . . . . ?
O40_18 Cr8_17 O34_18 C1_14 123.9(7) . . . . ?
O38_18 Cr8_17 O34_18 C1_14 -108(4) . . . . ?
O32_18 Cr8_17 O34_18 C1_14 -58.4(7) . . . . ?
O36_18 Cr8_17 O34_18 C1_14 -144.2(7) . . . . ?
O30_18 Cr7_17 O35_18 Cr8_17 131.8(3) . . . . ?
O31_18 Cr7_17 O35_18 Cr8_17 -49.5(3) . . . . ?
O29_18 Cr7_17 O35_18 Cr8_17 -136.2(3) . . . . ?
O33_18 Cr7_17 O35_18 Cr8_17 42.0(3) . . . . ?
O27_18 Cr7_17 O35_18 Cr8_17 -47(8) . . . . ?
O34_18 Cr8_17 O35_18 Cr7_17 -48.6(3) . . . . ?
O40_18 Cr8_17 O35_18 Cr7_17 -137.7(3) . . . . ?
O38_18 Cr8_17 O35_18 Cr7_17 129.4(3) . . . . ?
O32_18 Cr8_17 O35_18 Cr7_17 43.0(3) . . . . ?
O36_18 Cr8_17 O35_18 Cr7_17 10(6) . . . . ?
O37_18 C1_15 O36_18 Cr8_17 -17.0(15) . . . . ?
C2_15 C1_15 O36_18 Cr8_17 165.0(7) . . . . ?
O35_18 Cr8_17 O36_18 C1_15 -160(6) . . . . ?
O34_18 Cr8_17 O36_18 C1_15 -101.7(9) . . . . ?
O40_18 Cr8_17 O36_18 C1_15 -12.7(9) . . . . ?
O38_18 Cr8_17 O36_18 C1_15 80.3(9) . . . . ?
O32_18 Cr8_17 O36_18 C1_15 166.5(9) . . . . ?
O36_18 C1_15 O37_18 Cr1_17 15.1(16) . . . . ?
C2_15 C1_15 O37_18 Cr1_17 -166.8(7) . . . . ?
O5_18 Cr1_17 O37_18 C1_15 -172(73) . . . . ?
O39_18 Cr1_17 O37_18 C1_15 -77.8(10) . . . . ?
O40_18 Cr1_17 O37_18 C1_15 15.2(10) . . . . ?
O3_18 Cr1_17 O37_18 C1_15 103.6(10) . . . . ?
O1_18 Cr1_17 O37_18 C1_15 -164.8(10) . . . . ?
O39_18 C1_16 O38_18 Cr8_17 -9.8(14) . . . . ?
C2_16 C1_16 O38_18 Cr8_17 167.4(7) . . . . ?
O35_18 Cr8_17 O38_18 C1_16 118.6(9) . . . . ?
O34_18 Cr8_17 O38_18 C1_16 -100(4) . . . . ?
O40_18 Cr8_17 O38_18 C1_16 28.3(9) . . . . ?
O32_18 Cr8_17 O38_18 C1_16 -149.4(9) . . . . ?
O36_18 Cr8_17 O38_18 C1_16 -63.6(9) . . . . ?
O38_18 C1_16 O39_18 Cr1_17 4.4(14) . . . . ?
C2_16 C1_16 O39_18 Cr1_17 -172.8(7) . . . . ?
O5_18 Cr1_17 O39_18 C1_16 -109.4(8) . . . . ?
O40_18 Cr1_17 O39_18 C1_16 -20.1(8) . . . . ?
O37_18 Cr1_17 O39_18 C1_16 72.7(9) . . . . ?
O3_18 Cr1_17 O39_18 C1_16 93(4) . . . . ?
O1_18 Cr1_17 O39_18 C1_16 159.6(9) . . . . ?
O35_18 Cr8_17 O40_18 Cr1_17 -135.5(3) . . . . ?
O34_18 Cr8_17 O40_18 Cr1_17 132.2(3) . . . . ?
O38_18 Cr8_17 O40_18 Cr1_17 -45.2(4) . . . . ?
O32_18 Cr8_17 O40_18 Cr1_17 26(7) . . . . ?
O36_18 Cr8_17 O40_18 Cr1_17 45.8(3) . . . . ?
O5_18 Cr1_17 O40_18 Cr8_17 133.3(3) . . . . ?
O39_18 Cr1_17 O40_18 Cr8_17 42.6(4) . . . . ?
O37_18 Cr1_17 O40_18 Cr8_17 -46.9(4) . . . . ?
O3_18 Cr1_17 O40_18 Cr8_17 -133.6(3) . . . . ?
O1_18 Cr1_17 O40_18 Cr8_17 -59(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.159