# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'William Gregory Jackson'
'Silvio Fallab'
'Josephine A. McKeon'
'Markus Neuberger'
'Margareta Zehnder'

_publ_contact_author_name        'Prof William Gregory Jackson'
_publ_contact_author_address     
;
PEMS (chemistry)
UNSW@ADFA
Northcott Drive
Canberra
ACT
2600
AUSTRALIA
;

_publ_contact_author_email       WGJ@ADFA.EDU.AU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
The Rediscovery of Alfred Werner's Second Hexol
;

data_hexol
_database_code_depnum_ccdc_archive 'CCDC 240886'
_audit_creation_date             04-22-03
_audit_creation_method           CRYSTALS_ver_12-03-99
#  2112153    greg_2_173k
#==========================================================================

_chemical_name_systematic        # IUPAC name, in full
;
?
;

_chemical_melting_point          ?

# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type           full

# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary     direct

# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment    mixed

#****************************************************************************
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al 2003)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al 2003)
;
_computing_molecular_graphics    
;
CAMERON (Watkin et al 1996)
;
#=============================================================

_cell_length_a                   10.4258(5)
_cell_angle_alpha                114.307(7)
_cell_length_b                   10.8203(11)
_cell_angle_beta                 105.416(6)
_cell_length_c                   12.1234(5)
_cell_angle_gamma                94.686(8)
_cell_volume                     1172.79(17)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

# choose from: rm (reference molecule of
# known chirality), ad (anomolous
# dispersion - ie. Flack param), rmad
# (both rm and ad), syn (known from
# synthetic pathway), unk (unknown)
# or . (not applicable).

_chemical_absolute_configuration .

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Co  ' 0.2990 0.9730 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Zn  ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            1
_chemical_formula_sum            ' H58 Co6 N14 O14 Zn4 Cl14'
_chemical_formula_moiety         
'H50 Co6 N14 O10 * 2 ZnCl4 * 2 ZnCl3H2O * 2 H2O'
_chemical_compound_source        
;
?
;
_chemical_formula_weight         1590.00

_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    173

_exptl_crystal_description       ' plate '
_exptl_crystal_colour            ' darkgreen '
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    4.925

_diffrn_measurement_device_type  
;
Nonius Kappa CCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction        
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
SIR92 (Altomare et al, 1994)
;

_diffrn_measurement_method       '\f & \w scans'

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.61
# Sheldrick geometric definitions 0.37 0.61

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      173
_diffrn_reflns_number            47306
_reflns_number_total             6241
_diffrn_reflns_av_R_equivalents  0.09
# Number of reflections with Friedels Law is 6241
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 6235

_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_max         28.998
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        28.998
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_refine_diff_density_min         -0.64
_refine_diff_density_max         0.65

_refine_ls_number_reflns         4521
_refine_ls_number_restraints     58
_refine_ls_number_parameters     351

#_refine_ls_R_factor_ref 0.0219
_refine_ls_wR_factor_ref         0.0263
_refine_ls_goodness_of_fit_ref   0.9863

#_reflns_number_all 4849
_refine_ls_R_factor_all          0.0238
_refine_ls_wR_factor_all         0.0275

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                4521
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_gt          0.0263

_refine_ls_shift/su_max          0.041771
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.26 -0.617 1.72
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

## -------------------REFERENCES ----------------------##
## Insert your own references - in alphabetic order
_publ_section_references         
;

Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius BV, COLLECT Software, 1997-2001)

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.49310(3) 0.64765(3) 0.71522(3) 0.0097 1.0000 Uani . . . . 0 .
Co2 Co 0.59692(3) 0.44016(3) 0.55304(3) 0.0079 1.0000 Uani . . . . 0 .
Co3 Co 0.79560(3) 0.31435(3) 0.66069(3) 0.0103 1.0000 Uani . . . . 0 .
O1 O 0.56910(14) 0.61965(15) 0.58233(13) 0.0095 1.0000 Uani . . . . 0 .
O2 O 0.32536(15) 0.58207(15) 0.57705(14) 0.0112 1.0000 Uani D U . . 0 .
O3 O 0.51683(15) 0.46498(15) 0.68227(14) 0.0110 1.0000 Uani D U . . 0 .
O4 O 0.77339(15) 0.49512(15) 0.68292(14) 0.0117 1.0000 Uani D U . . 0 .
O5 O 0.62054(15) 0.25796(15) 0.53383(14) 0.0116 1.0000 Uani D U . . 0 .
O6 O 0.2533(2) 0.1518(2) 0.34358(19) 0.0282 1.0000 Uani D U . . 0 .
N1 N 0.4722(2) 0.8334(2) 0.74049(19) 0.0167 1.0000 Uani D U . . 0 .
N2 N 0.4027(2) 0.6501(2) 0.83841(19) 0.0180 1.0000 Uani D U . . 0 .
N3 N 0.6720(2) 0.7162(2) 0.84543(18) 0.0156 1.0000 Uani D U . . 0 .
N4 N 0.7201(2) 0.3497(2) 0.79952(19) 0.0180 1.0000 Uani D U . . 0 .
N5 N 0.9790(2) 0.3864(2) 0.7842(2) 0.0182 1.0000 Uani D U . . 0 .
N6 N 0.7986(2) 0.1245(2) 0.6330(2) 0.0206 1.0000 Uani D U . . 0 .
N7 N 0.8652(2) 0.2850(2) 0.52118(18) 0.0146 1.0000 Uani D U . . 0 .
Zn1 Zn 0.27771(3) 0.20105(3) 0.72654(3) 0.0183 1.0000 Uani . . . . 0 .
Cl1 Cl 0.20046(6) 0.31451(6) 0.60433(6) 0.0202 1.0000 Uani . . . . 0 .
Cl2 Cl 0.33810(8) 0.37285(7) 0.92550(6) 0.0350 1.0000 Uani . . . . 0 .
Cl3 Cl 0.10154(7) 0.03357(7) 0.67817(7) 0.0313 1.0000 Uani . . . . 0 .
Cl4 Cl 0.44329(6) 0.10561(7) 0.65689(7) 0.0273 1.0000 Uani . . . . 0 .
Zn2 Zn 0.09178(3) 0.81357(3) 0.88000(3) 0.0207 1.0000 Uani . . . . 0 .
Cl5 Cl 0.02792(8) 0.73120(8) 1.00618(7) 0.0347 1.0000 Uani . . . . 0 .
Cl6 Cl 0.05485(6) 0.63386(6) 0.68868(6) 0.0217 1.0000 Uani . . . . 0 .
Cl7 Cl 0.30275(7) 0.94412(7) 0.97144(7) 0.0371 1.0000 Uani . . . . 0 .
O7 O -0.0372(2) 0.9329(2) 0.8583(2) 0.0347 1.0000 Uani D U . . 0 .
H2 H 0.285(3) 0.5134(19) 0.566(3) 0.022(7) 1.0000 Uiso D U . . 0 .
H3 H 0.4461(17) 0.417(3) 0.654(3) 0.021(7) 1.0000 Uiso D U . . 0 .
H4 H 0.828(3) 0.528(3) 0.665(3) 0.027(8) 1.0000 Uiso D U . . 0 .
H5 H 0.567(2) 0.219(3) 0.547(3) 0.015(7) 1.0000 Uiso D U . . 0 .
H6 H 0.309(3) 0.228(2) 0.372(3) 0.037(9) 1.0000 Uiso D U . . 0 .
H7 H 0.225(3) 0.173(3) 0.407(2) 0.026(8) 1.0000 Uiso D U . . 0 .
H8 H -0.107(2) 0.901(3) 0.792(2) 0.027(8) 1.0000 Uiso D U . . 0 .
H9 H 0.008(4) 1.013(2) 0.882(4) 0.059(11) 1.0000 Uiso D U . . 0 .
H11 H 0.445(3) 0.834(4) 0.6692(18) 0.031(8) 1.0000 Uiso D U . . 0 .
H12 H 0.416(2) 0.860(3) 0.778(3) 0.021(7) 1.0000 Uiso D U . . 0 .
H13 H 0.547(2) 0.890(3) 0.779(3) 0.038(9) 1.0000 Uiso D U . . 0 .
H21 H 0.3194(13) 0.616(4) 0.798(3) 0.033(8) 1.0000 Uiso D U . . 0 .
H22 H 0.413(4) 0.7296(18) 0.898(2) 0.034(8) 1.0000 Uiso D U . . 0 .
H23 H 0.424(4) 0.591(3) 0.864(3) 0.034(8) 1.0000 Uiso D U . . 0 .
H31 H 0.708(4) 0.7988(16) 0.869(4) 0.038(9) 1.0000 Uiso D U . . 0 .
H32 H 0.669(3) 0.702(3) 0.907(2) 0.019(7) 1.0000 Uiso D U . . 0 .
H33 H 0.725(3) 0.671(3) 0.813(3) 0.021(7) 1.0000 Uiso D U . . 0 .
H41 H 0.679(4) 0.414(3) 0.811(4) 0.050(10) 1.0000 Uiso D U . . 0 .
H42 H 0.774(4) 0.365(5) 0.871(2) 0.066(12) 1.0000 Uiso D U . . 0 .
H43 H 0.663(3) 0.277(3) 0.777(4) 0.045(10) 1.0000 Uiso D U . . 0 .
H51 H 0.990(4) 0.4709(14) 0.834(3) 0.033(8) 1.0000 Uiso D U . . 0 .
H52 H 0.997(3) 0.345(3) 0.830(3) 0.030(8) 1.0000 Uiso D U . . 0 .
H53 H 1.040(3) 0.385(4) 0.751(4) 0.046(10) 1.0000 Uiso D U . . 0 .
H61 H 0.775(4) 0.098(4) 0.682(3) 0.043(9) 1.0000 Uiso D U . . 0 .
H62 H 0.870(2) 0.100(3) 0.622(3) 0.028(8) 1.0000 Uiso D U . . 0 .
H63 H 0.739(3) 0.075(3) 0.5614(19) 0.037(9) 1.0000 Uiso D U . . 0 .
H71 H 0.9446(17) 0.328(4) 0.542(4) 0.040(9) 1.0000 Uiso D U . . 0 .
H72 H 0.864(4) 0.2017(15) 0.477(3) 0.038(9) 1.0000 Uiso D U . . 0 .
H73 H 0.822(3) 0.317(3) 0.475(3) 0.021(7) 1.0000 Uiso D U . . 0 .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01196(13) 0.00964(12) 0.00893(12) 0.00445(10) 0.00433(10) 0.00469(10)
Co2 0.00879(12) 0.00763(12) 0.00876(12) 0.00453(10) 0.00330(9) 0.00335(9)
Co3 0.01053(13) 0.01159(13) 0.01226(13) 0.00784(10) 0.00431(10) 0.00512(10)
O1 0.0102(6) 0.0096(6) 0.0100(6) 0.0050(5) 0.0040(5) 0.0032(5)
O2 0.0106(7) 0.0127(7) 0.0136(7) 0.0077(6) 0.0057(5) 0.0041(5)
O3 0.0109(7) 0.0118(7) 0.0126(7) 0.0067(6) 0.0051(5) 0.0038(5)
O4 0.0099(7) 0.0117(7) 0.0143(7) 0.0071(6) 0.0031(5) 0.0024(5)
O5 0.0115(7) 0.0108(6) 0.0147(7) 0.0079(6) 0.0041(5) 0.0030(5)
O6 0.0329(10) 0.0219(9) 0.0236(9) 0.0075(8) 0.0081(8) -0.0071(8)
N1 0.0222(10) 0.0129(8) 0.0154(9) 0.0059(7) 0.0066(8) 0.0076(7)
N2 0.0231(10) 0.0201(10) 0.0156(9) 0.0092(8) 0.0106(8) 0.0097(8)
N3 0.0176(9) 0.0144(9) 0.0133(9) 0.0056(7) 0.0040(7) 0.0040(7)
N4 0.0171(9) 0.0244(10) 0.0170(9) 0.0121(8) 0.0077(8) 0.0054(8)
N5 0.0149(9) 0.0222(10) 0.0204(10) 0.0147(8) 0.0018(7) 0.0050(8)
N6 0.0206(10) 0.0176(9) 0.0297(11) 0.0155(9) 0.0083(9) 0.0089(8)
N7 0.0153(9) 0.0180(9) 0.0166(9) 0.0108(8) 0.0085(7) 0.0077(7)
Zn1 0.01914(13) 0.01852(13) 0.02009(13) 0.01087(11) 0.00703(10) 0.00517(10)
Cl1 0.0190(2) 0.0232(3) 0.0257(3) 0.0165(2) 0.0089(2) 0.0069(2)
Cl2 0.0491(4) 0.0312(3) 0.0184(3) 0.0109(3) 0.0040(3) 0.0014(3)
Cl3 0.0246(3) 0.0235(3) 0.0483(4) 0.0171(3) 0.0148(3) 0.0035(2)
Cl4 0.0228(3) 0.0230(3) 0.0442(4) 0.0184(3) 0.0165(3) 0.0091(2)
Zn2 0.01908(13) 0.02164(14) 0.02014(14) 0.00884(11) 0.00527(11) 0.00505(10)
Cl5 0.0531(4) 0.0376(4) 0.0254(3) 0.0221(3) 0.0166(3) 0.0157(3)
Cl6 0.0232(3) 0.0198(3) 0.0215(3) 0.0071(2) 0.0116(2) 0.0008(2)
Cl7 0.0220(3) 0.0240(3) 0.0389(4) -0.0078(3) 0.0069(3) 0.0016(2)
O7 0.0436(13) 0.0262(10) 0.0263(10) 0.0100(9) 0.0005(9) 0.0138(9)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . Co2 2_666 2.8369(4) yes
Co1 . Co2 . 2.8236(5) yes
Co1 . O1 . 1.9056(14) yes
Co1 . O2 . 1.9050(15) yes
Co1 . O3 . 1.9000(15) yes
Co1 . N1 . 1.9447(19) yes
Co1 . N2 . 1.960(2) yes
Co1 . N3 . 1.941(2) yes
Co2 . Co2 2_666 2.7985(6) yes
Co2 . O2 2_666 1.8975(15) yes
Co2 . O1 2_666 1.8817(15) yes
Co2 . Co3 . 2.8867(4) yes
Co2 . O1 . 1.8871(14) yes
Co2 . O3 . 1.8999(15) yes
Co2 . O4 . 1.9309(15) yes
Co2 . O5 . 1.9322(15) yes
Co3 . O4 . 1.9040(15) yes
Co3 . O5 . 1.9031(15) yes
Co3 . N4 . 1.955(2) yes
Co3 . N5 . 1.944(2) yes
Co3 . N6 . 1.945(2) yes
Co3 . N7 . 1.9331(19) yes
O2 . H2 . 0.765(10) no
O3 . H3 . 0.768(10) no
O4 . H4 . 0.764(10) no
O5 . H5 . 0.764(10) no
O6 . H6 . 0.842(10) no
O6 . H7 . 0.845(10) no
N1 . H11 . 0.839(10) no
N1 . H12 . 0.838(10) no
N1 . H13 . 0.835(10) no
N2 . H21 . 0.839(10) no
N2 . H22 . 0.839(10) no
N2 . H23 . 0.836(10) no
N3 . H31 . 0.837(10) no
N3 . H32 . 0.837(10) no
N3 . H33 . 0.841(10) no
N4 . H41 . 0.833(10) no
N4 . H42 . 0.834(10) no
N4 . H43 . 0.838(10) no
N5 . H51 . 0.837(10) no
N5 . H52 . 0.837(10) no
N5 . H53 . 0.838(10) no
N6 . H61 . 0.837(10) no
N6 . H62 . 0.839(10) no
N6 . H63 . 0.839(10) no
N7 . H71 . 0.835(10) no
N7 . H72 . 0.835(10) no
N7 . H73 . 0.834(10) no
Zn1 . Cl1 . 2.3186(6) yes
Zn1 . Cl2 . 2.2316(8) yes
Zn1 . Cl3 . 2.2383(7) yes
Zn1 . Cl4 . 2.2601(7) yes
Zn2 . Cl5 . 2.2682(7) yes
Zn2 . Cl6 . 2.2359(7) yes
Zn2 . Cl7 . 2.2291(8) yes
Zn2 . O7 . 1.979(2) yes
O7 . H8 . 0.847(10) no
O7 . H9 . 0.844(10) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co2 2_666 Co1 . Co2 . 59.260(13) yes
Co2 2_666 Co1 . O1 . 41.17(4) yes
Co2 . Co1 . O1 . 41.64(4) yes
Co2 2_666 Co1 . O2 . 41.65(4) yes
Co2 . Co1 . O2 . 88.07(5) yes
O1 . Co1 . O2 . 82.80(6) yes
Co2 2_666 Co1 . O3 . 88.67(5) yes
Co2 . Co1 . O3 . 42.01(4) yes
O1 . Co1 . O3 . 83.62(6) yes
O2 . Co1 . O3 . 92.91(7) yes
Co2 2_666 Co1 . N1 . 88.61(6) yes
Co2 . Co1 . N1 . 134.68(6) yes
O1 . Co1 . N1 . 93.05(7) yes
O2 . Co1 . N1 . 86.33(8) yes
O3 . Co1 . N1 . 176.66(7) yes
Co2 2_666 Co1 . N2 . 134.42(6) yes
Co2 . Co1 . N2 . 132.13(6) yes
O1 . Co1 . N2 . 172.31(8) yes
O2 . Co1 . N2 . 92.97(8) yes
O3 . Co1 . N2 . 90.20(8) yes
Co2 2_666 Co1 . N3 . 133.22(6) yes
Co2 . Co1 . N3 . 88.88(6) yes
O1 . Co1 . N3 . 92.11(7) yes
O2 . Co1 . N3 . 174.78(7) yes
O3 . Co1 . N3 . 87.65(7) yes
N1 . Co1 . N2 . 93.08(9) yes
N1 . Co1 . N3 . 92.81(8) yes
N2 . Co1 . N3 . 92.21(9) yes
Co1 2_666 Co2 . Co1 . 120.740(13) yes
Co1 2_666 Co2 . Co2 2_666 60.133(13) yes
Co1 . Co2 . Co2 2_666 60.607(13) yes
Co1 2_666 Co2 . O2 2_666 41.85(5) yes
Co1 . Co2 . O2 2_666 136.92(5) yes
Co2 2_666 Co2 . O2 2_666 88.96(5) yes
Co1 2_666 Co2 . O1 2_666 41.81(4) yes
Co1 . Co2 . O1 2_666 90.79(5) yes
Co2 2_666 Co2 . O1 2_666 42.12(4) yes
O2 2_666 Co2 . O1 2_666 83.64(6) yes
Co1 2_666 Co2 . Co3 . 119.512(14) yes
Co1 . Co2 . Co3 . 119.747(14) yes
Co2 2_666 Co2 . Co3 . 179.501(17) yes
O2 2_666 Co2 . Co3 . 90.93(5) yes
O1 2_666 Co2 . Co3 . 137.38(4) yes
Co1 2_666 Co2 . O1 . 90.27(4) yes
Co1 . Co2 . O1 . 42.14(4) yes
Co2 2_666 Co2 . O1 . 41.98(4) yes
O2 2_666 Co2 . O1 . 94.79(6) yes
O1 2_666 Co2 . O1 . 84.10(7) yes
Co1 2_666 Co2 . O3 . 137.43(5) yes
Co1 . Co2 . O3 . 42.01(4) yes
Co2 2_666 Co2 . O3 . 89.82(5) yes
O2 2_666 Co2 . O3 . 178.75(6) yes
O1 2_666 Co2 . O3 . 95.62(6) yes
Co1 2_666 Co2 . O4 . 134.35(5) yes
Co1 . Co2 . O4 . 93.05(5) yes
Co2 2_666 Co2 . O4 . 139.67(5) yes
O2 2_666 Co2 . O4 . 92.58(7) yes
O1 2_666 Co2 . O4 . 175.91(6) yes
Co1 2_666 Co2 . O5 . 93.22(5) yes
Co1 . Co2 . O5 . 133.49(5) yes
Co2 2_666 Co2 . O5 . 138.71(5) yes
O2 2_666 Co2 . O5 . 89.58(6) yes
O1 2_666 Co2 . O5 . 96.75(6) yes
Co3 . Co2 . O1 . 138.52(5) yes
Co3 . Co2 . O3 . 90.29(5) yes
O1 . Co2 . O3 . 84.13(6) yes
Co3 . Co2 . O4 . 40.82(4) yes
O1 . Co2 . O4 . 97.82(6) yes
O3 . Co2 . O4 . 88.18(7) yes
Co3 . Co2 . O5 . 40.80(5) yes
O1 . Co2 . O5 . 175.62(6) yes
O3 . Co2 . O5 . 91.51(6) yes
O4 . Co2 . O5 . 81.62(6) yes
Co2 . Co3 . O4 . 41.52(5) yes
Co2 . Co3 . O5 . 41.56(4) yes
O4 . Co3 . O5 . 83.08(6) yes
Co2 . Co3 . N4 . 89.78(6) yes
O4 . Co3 . N4 . 85.71(8) yes
O5 . Co3 . N4 . 93.21(8) yes
Co2 . Co3 . N5 . 133.54(6) yes
O4 . Co3 . N5 . 92.19(8) yes
O5 . Co3 . N5 . 173.93(7) yes
N4 . Co3 . N5 . 90.21(9) yes
Co2 . Co3 . N6 . 133.51(7) yes
O4 . Co3 . N6 . 174.29(8) yes
O5 . Co3 . N6 . 91.98(8) yes
N4 . Co3 . N6 . 91.75(9) yes
N5 . Co3 . N6 . 92.93(9) yes
Co2 . Co3 . N7 . 87.58(6) yes
O4 . Co3 . N7 . 91.96(7) yes
O5 . Co3 . N7 . 85.18(8) yes
N4 . Co3 . N7 . 177.31(8) yes
N5 . Co3 . N7 . 91.21(9) yes
N6 . Co3 . N7 . 90.46(9) yes
Co1 . O1 . Co2 . 96.23(6) yes
Co1 . O1 . Co2 2_666 97.02(7) yes
Co2 . O1 . Co2 2_666 95.90(7) yes
Co1 . O2 . Co2 2_666 96.50(7) yes
Co1 . O2 . H2 . 112(2) no
Co2 2_666 O2 . H2 . 112(2) no
Co1 . O3 . Co2 . 95.98(7) yes
Co1 . O3 . H3 . 108(2) no
Co2 . O3 . H3 . 111(2) no
Co2 . O4 . Co3 . 97.66(7) yes
Co2 . O4 . H4 . 111(3) no
Co3 . O4 . H4 . 110(3) no
Co2 . O5 . Co3 . 97.64(7) yes
Co2 . O5 . H5 . 115(2) no
Co3 . O5 . H5 . 113(2) no
H6 . O6 . H7 . 97(3) no
Co1 . N1 . H11 . 110(2) no
Co1 . N1 . H12 . 112(2) no
H11 . N1 . H12 . 108(3) no
Co1 . N1 . H13 . 111(3) no
H11 . N1 . H13 . 105(3) no
H12 . N1 . H13 . 111(3) no
Co1 . N2 . H21 . 108(3) no
Co1 . N2 . H22 . 114(3) no
H21 . N2 . H22 . 110(4) no
Co1 . N2 . H23 . 110(3) no
H21 . N2 . H23 . 100(3) no
H22 . N2 . H23 . 114(4) no
Co1 . N3 . H31 . 115(3) no
Co1 . N3 . H32 . 110(2) no
H31 . N3 . H32 . 112(3) no
Co1 . N3 . H33 . 107(2) no
H31 . N3 . H33 . 104(3) no
H32 . N3 . H33 . 108(3) no
Co3 . N4 . H41 . 112(3) no
Co3 . N4 . H42 . 117(3) no
H41 . N4 . H42 . 108(4) no
Co3 . N4 . H43 . 106(3) no
H41 . N4 . H43 . 108(4) no
H42 . N4 . H43 . 105(4) no
Co3 . N5 . H51 . 111(3) no
Co3 . N5 . H52 . 113(2) no
H51 . N5 . H52 . 107(3) no
Co3 . N5 . H53 . 114(3) no
H51 . N5 . H53 . 103(4) no
H52 . N5 . H53 . 108(4) no
Co3 . N6 . H61 . 118(3) no
Co3 . N6 . H62 . 114(2) no
H61 . N6 . H62 . 111(4) no
Co3 . N6 . H63 . 105(3) no
H61 . N6 . H63 . 103(4) no
H62 . N6 . H63 . 103(3) no
Co3 . N7 . H71 . 116(3) no
Co3 . N7 . H72 . 113(3) no
H71 . N7 . H72 . 106(4) no
Co3 . N7 . H73 . 110(2) no
H71 . N7 . H73 . 101(3) no
H72 . N7 . H73 . 110(3) no
Cl1 . Zn1 . Cl2 . 101.82(3) yes
Cl1 . Zn1 . Cl3 . 106.45(3) yes
Cl2 . Zn1 . Cl3 . 114.15(3) yes
Cl1 . Zn1 . Cl4 . 104.95(3) yes
Cl2 . Zn1 . Cl4 . 118.06(3) yes
Cl3 . Zn1 . Cl4 . 109.95(3) yes
Cl5 . Zn2 . Cl6 . 108.07(3) yes
Cl5 . Zn2 . Cl7 . 112.95(3) yes
Cl6 . Zn2 . Cl7 . 114.48(3) yes
Cl5 . Zn2 . O7 . 104.12(8) yes
Cl6 . Zn2 . O7 . 108.30(6) yes
Cl7 . Zn2 . O7 . 108.33(7) yes
Zn2 . O7 . H8 . 120(2) no
Zn2 . O7 . H9 . 108(3) no
H8 . O7 . H9 . 117(4) no