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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Noboru Koga'
_publ_contact_author_address     
;
Kyushu University
Graduate School of Pharmaceutical Sciences
3-1-1
Maidashi
Higashi-Ku
Fukuoka
JAPAN
;

_publ_contact_author_email       koga@fc.phar.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-642-6590
_publ_contact_author_phone       +81-92-642-6590

_publ_section_references         
;
ENTER OTHER REFERENCES

Rigaku/MSC and Rigaku Corporation. (2001).
CrystalStructure.
Single Crystal Structure Analysis Software. Version 3.00.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W.,
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.

;

_publ_section_title              
;
Magnetic Behavior of
Tetrakis[4-(N-tert-butyl-N-oxylamino)pyridine]bis(isocyanato-N)cobalt(II)
in Frozen Solution
;
loop_
_publ_author_name
'Noboru Koga'
'Shinji Kanegawa'
'Satoru Karasawa'
'Motohiro Nakano'

data_4CoOCN
_database_code_depnum_ccdc_archive 'CCDC 224808'

_audit_creation_date             2003-06-09
_audit_creation_method           'by CrystalStructure v3.00'
_audit_update_record             ?

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C42 H62 Co N10 O7'
_chemical_formula_moiety         'C38 H52 Co N10 O6, C4 H10 O '
_chemical_formula_weight         877.95
_chemical_melting_point          ?

#==============================================================================

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

#------------------------------------------------------------------------------

_cell_length_a                   11.892(4)
_cell_length_b                   18.244(7)
_cell_length_c                   11.950(3)
_cell_angle_alpha                90
_cell_angle_beta                 64.19(2)
_cell_angle_gamma                90
_cell_volume                     2333.7(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12940
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934.00
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   none

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            21554
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F^2^ > 1.0 sigma(F^2^).
The weighted R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             5338
_reflns_number_gt                2137
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1400
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3081
_refine_ls_number_parameters     292
_refine_ls_goodness_of_fit_ref   0.637
_refine_ls_weighting_scheme      unit
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_shift/su_max          0.0090
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Co1 Co 0.5000 0.0000 1.0000 0.0245(2) Uani 1.00 1 d . . .
O1 O -0.0865(5) 0.1189(3) 1.0543(7) 0.098(2) Uani 1.00 1 d . . .
O2 O 0.7002(4) -0.1756(2) 0.4225(4) 0.041(1) Uani 1.00 1 d . . .
O3 O 0.6761(4) 0.2074(2) 0.8211(4) 0.047(1) Uani 1.00 1 d . . .
O4 O 0.042(2) 0.002(1) 0.504(2) 0.144(7) Uiso 0.50 1 d P . .
N1 N 0.3283(4) 0.0573(2) 1.0227(4) 0.031(1) Uani 1.00 1 d . . .
N2 N 0.0076(5) 0.1612(3) 1.0271(5) 0.050(2) Uani 1.00 1 d . . .
N3 N 0.5197(4) -0.0558(2) 0.8286(4) 0.029(1) Uani 1.00 1 d . . .
N4 N 0.5862(4) -0.1543(2) 0.4853(4) 0.030(1) Uani 1.00 1 d . . .
N5 N 0.6080(4) 0.0865(2) 0.8979(4) 0.031(1) Uani 1.00 1 d . . .
C1 C 0.2266(6) 0.0207(3) 1.0344(6) 0.045(2) Uani 1.00 1 d . . .
C2 C 0.1203(6) 0.0537(3) 1.0373(7) 0.055(2) Uani 1.00 1 d . . .
C3 C 0.1168(5) 0.1296(3) 1.0271(6) 0.041(2) Uani 1.00 1 d . . .
C4 C 0.2203(5) 0.1690(3) 1.0201(5) 0.035(2) Uani 1.00 1 d . . .
C5 C 0.3213(5) 0.1308(3) 1.0179(5) 0.031(1) Uani 1.00 1 d . . .
C6 C -0.0031(7) 0.2394(3) 0.9928(7) 0.043(2) Uani 1.00 1 d . . .
C7 C -0.1256(6) 0.2457(4) 0.9804(7) 0.062(2) Uani 1.00 1 d . . .
C8 C -0.0128(6) 0.2884(4) 1.1005(6) 0.051(2) Uani 1.00 1 d . . .
C9 C 0.1052(6) 0.2591(4) 0.8699(6) 0.063(2) Uani 1.00 1 d . . .
C10 C 0.6281(5) -0.0478(3) 0.7260(5) 0.033(1) Uani 1.00 1 d . . .
C11 C 0.6523(5) -0.0792(3) 0.6125(5) 0.033(1) Uani 1.00 1 d . . .
C12 C 0.5598(5) -0.1205(3) 0.6012(5) 0.027(1) Uani 1.00 1 d . . .
C13 C 0.4475(5) -0.1310(3) 0.7070(5) 0.030(1) Uani 1.00 1 d . . .
C14 C 0.4335(5) -0.0978(3) 0.8167(5) 0.032(1) Uani 1.00 1 d . . .
C15 C 0.5117(5) -0.1458(3) 0.4108(5) 0.030(1) Uani 1.00 1 d . . .
C16 C 0.5807(5) -0.0892(3) 0.3096(5) 0.039(2) Uani 1.00 1 d . . .
C17 C 0.5101(6) -0.2207(3) 0.3547(5) 0.040(2) Uani 1.00 1 d . . .
C18 C 0.3791(5) -0.1192(3) 0.4905(5) 0.036(2) Uani 1.00 1 d . . .
C19 C 0.6412(5) 0.1460(3) 0.8592(5) 0.028(1) Uani 1.00 1 d . . .
C20 C 0.105(2) 0.029(1) 0.715(2) 0.122(6) Uiso 0.67 1 d P . .
C21 C 0.042(1) 0.0156(7) 0.565(1) 0.062(3) Uiso 0.67 1 d P . .
C22 C 0.006(1) -0.003(1) 0.661(1) 0.098(4) Uiso 0.67 1 d P . .
H1 H 0.2273(6) -0.0312(3) 1.0415(6) 0.060(2) Uiso 1.00 1 c . . .
H2 H 0.0500(6) 0.0250(3) 1.0467(7) 0.077(3) Uiso 1.00 1 c . . .
H3 H 0.2207(5) 0.2211(3) 1.0168(5) 0.045(2) Uiso 1.00 1 c . . .
H4 H 0.3915(5) 0.1581(3) 1.0126(5) 0.039(2) Uiso 1.00 1 c . . .
H5 H -0.1361(6) 0.2945(4) 0.9592(7) 0.081(3) Uiso 1.00 1 c . . .
H6 H -0.1236(6) 0.2132(4) 0.9174(7) 0.081(3) Uiso 1.00 1 c . . .
H7 H -0.1932(6) 0.2329(4) 1.0574(7) 0.081(3) Uiso 1.00 1 c . . .
H8 H 0.0592(6) 0.2820(4) 1.1147(6) 0.059(2) Uiso 1.00 1 c . . .
H9 H -0.0188(6) 0.3382(4) 1.0806(6) 0.059(2) Uiso 1.00 1 c . . .
H10 H -0.0852(6) 0.2752(4) 1.1733(6) 0.059(2) Uiso 1.00 1 c . . .
H11 H 0.1817(6) 0.2529(4) 0.8758(6) 0.076(3) Uiso 1.00 1 c . . .
H12 H 0.1041(6) 0.2279(4) 0.8066(6) 0.076(3) Uiso 1.00 1 c . . .
H13 H 0.0973(6) 0.3086(4) 0.8500(6) 0.076(3) Uiso 1.00 1 c . . .
H14 H 0.6912(5) -0.0186(3) 0.7324(5) 0.043(2) Uiso 1.00 1 c . . .
H15 H 0.7312(5) -0.0731(3) 0.5430(5) 0.041(2) Uiso 1.00 1 c . . .
H16 H 0.3824(5) -0.1598(3) 0.7035(5) 0.039(2) Uiso 1.00 1 c . . .
H17 H 0.3575(5) -0.1054(3) 0.8890(5) 0.040(2) Uiso 1.00 1 c . . .
H18 H 0.6631(5) -0.1060(3) 0.2592(5) 0.048(2) Uiso 1.00 1 c . . .
H19 H 0.5377(5) -0.0823(3) 0.2596(5) 0.048(2) Uiso 1.00 1 c . . .
H20 H 0.5844(5) -0.0440(3) 0.3474(5) 0.048(2) Uiso 1.00 1 c . . .
H21 H 0.4718(6) -0.2556(3) 0.4193(5) 0.053(2) Uiso 1.00 1 c . . .
H22 H 0.4646(6) -0.2177(3) 0.3064(5) 0.053(2) Uiso 1.00 1 c . . .
H23 H 0.5936(6) -0.2354(3) 0.3033(5) 0.053(2) Uiso 1.00 1 c . . .
H24 H 0.3821(5) -0.0740(3) 0.5285(5) 0.047(2) Uiso 1.00 1 c . . .
H25 H 0.3368(5) -0.1125(3) 0.4397(5) 0.047(2) Uiso 1.00 1 c . . .
H26 H 0.3358(5) -0.1545(3) 0.5530(5) 0.047(2) Uiso 1.00 1 c . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0319(5) 0.0207(4) 0.0266(5) 0.0004(5) -0.0179(4) -0.0010(5)
O1 0.068(4) 0.051(3) 0.217(7) -0.010(3) -0.099(5) 0.004(4)
O2 0.040(2) 0.048(2) 0.041(2) 0.017(2) -0.024(2) -0.016(2)
O3 0.048(3) 0.033(2) 0.059(3) -0.011(2) -0.022(2) 0.016(2)
N1 0.035(2) 0.031(2) 0.034(2) -0.000(2) -0.020(2) -0.003(2)
N2 0.051(3) 0.037(3) 0.083(4) 0.004(2) -0.048(3) -0.005(3)
N3 0.037(2) 0.024(2) 0.028(2) -0.001(2) -0.017(2) 0.002(2)
N4 0.038(3) 0.028(2) 0.032(2) 0.008(2) -0.022(2) -0.006(2)
N5 0.036(2) 0.030(2) 0.031(2) -0.001(2) -0.018(2) -0.002(2)
C1 0.050(4) 0.032(3) 0.070(4) 0.003(3) -0.042(3) -0.007(3)
C2 0.056(4) 0.039(3) 0.097(5) 0.000(3) -0.058(4) -0.010(4)
C3 0.041(3) 0.036(3) 0.059(4) 0.009(3) -0.033(3) -0.010(3)
C4 0.039(3) 0.030(3) 0.044(3) 0.003(2) -0.025(3) -0.003(2)
C5 0.029(3) 0.032(3) 0.036(3) -0.001(2) -0.019(2) -0.003(2)
C6 0.041(3) 0.046(3) 0.049(3) 0.015(3) -0.027(3) -0.009(3)
C7 0.056(4) 0.069(5) 0.079(5) 0.022(4) -0.044(4) -0.007(4)
C8 0.042(4) 0.051(4) 0.056(4) 0.011(3) -0.017(3) -0.013(3)
C9 0.057(4) 0.087(6) 0.045(4) 0.022(4) -0.021(3) 0.005(4)
C10 0.033(3) 0.030(3) 0.045(3) 0.001(2) -0.026(3) -0.004(2)
C11 0.033(3) 0.035(3) 0.034(3) 0.002(2) -0.016(2) -0.001(2)
C12 0.040(3) 0.021(2) 0.029(3) 0.005(2) -0.023(2) -0.004(2)
C13 0.040(3) 0.023(2) 0.034(3) -0.006(2) -0.021(2) 0.003(2)
C14 0.043(3) 0.028(3) 0.029(3) -0.005(2) -0.020(2) -0.000(2)
C15 0.042(3) 0.026(3) 0.029(3) 0.002(2) -0.023(2) -0.003(2)
C16 0.047(3) 0.035(3) 0.039(3) -0.001(3) -0.022(3) 0.006(3)
C17 0.056(4) 0.032(3) 0.045(3) 0.004(3) -0.035(3) -0.009(3)
C18 0.041(3) 0.042(3) 0.035(3) 0.004(3) -0.026(3) -0.001(2)
C19 0.026(3) 0.032(3) 0.025(3) 0.003(2) -0.012(2) -0.003(2)

#==============================================================================

_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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 . N1 . 2.203(4) yes
Co1 . N3 . 2.207(4) yes
Co1 . N5 . 2.064(4) yes
O1 . N2 . 1.279(7) yes
O2 . N4 . 1.290(5) yes
O3 . C19 . 1.213(6) yes
O4 . C21 . 0.76(2) yes
O4 . C22 . 1.73(2) yes
N1 . C1 . 1.335(7) yes
N1 . C5 . 1.346(7) yes
N2 . C3 . 1.421(7) yes
N2 . C6 . 1.505(7) yes
N3 . C10 . 1.345(7) yes
N3 . C14 . 1.336(6) yes
N4 . C12 . 1.421(6) yes
N4 . C15 . 1.512(6) yes
N5 . C19 . 1.179(6) yes
C1 . C2 . 1.386(8) yes
C1 . H1 . 0.950(8) no
C2 . C3 . 1.393(8) yes
C2 . H2 . 0.95(1) no
C3 . C4 . 1.396(8) yes
C4 . C5 . 1.379(7) yes
C4 . H3 . 0.950(7) no
C5 . H4 . 0.950(8) no
C6 . C7 . 1.531(8) yes
C6 . C8 . 1.530(8) yes
C6 . C9 . 1.516(9) yes
C7 . H5 . 0.95(1) no
C7 . H6 . 0.95(1) no
C7 . H7 . 0.95(1) no
C8 . H8 . 0.95(1) no
C8 . H9 . 0.950(9) no
C8 . H10 . 0.95(1) no
C9 . H11 . 0.95(1) no
C9 . H12 . 0.95(1) no
C9 . H13 . 0.95(1) no
C10 . C11 . 1.382(7) yes
C10 . H14 . 0.950(8) no
C11 . C12 . 1.387(7) yes
C11 . H15 . 0.95(1) no
C12 . C13 . 1.396(7) yes
C13 . C14 . 1.387(7) yes
C13 . H16 . 0.950(8) no
C14 . H17 . 0.95(1) no
C15 . C16 . 1.529(7) yes
C15 . C17 . 1.526(7) yes
C15 . C18 . 1.523(7) yes
C16 . H18 . 0.95(1) no
C16 . H19 . 0.95(1) no
C16 . H20 . 0.950(8) no
C17 . H21 . 0.950(9) no
C17 . H22 . 0.95(1) no
C17 . H23 . 0.95(1) no
C18 . H24 . 0.950(8) no
C18 . H25 . 0.95(1) no
C18 . H26 . 0.950(9) no
C20 . C22 . 1.68(2) yes
C21 . C22 . 1.096(16) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N3 . 92.97(15) yes
N1 . Co1 . N5 . 90.85(16) yes
N3 . Co1 . N5 . 90.97(16) yes
C21 . O4 . C22 . 25.1(17) yes
Co1 . N1 . C1 . 121.6(4) yes
Co1 . N1 . C5 . 122.6(3) yes
C1 . N1 . C5 . 115.7(5) yes
O1 . N2 . C3 . 117.0(5) yes
O1 . N2 . C6 . 118.2(5) yes
C3 . N2 . C6 . 124.8(5) yes
Co1 . N3 . C10 . 117.9(3) yes
Co1 . N3 . C14 . 125.9(3) yes
C10 . N3 . C14 . 116.2(4) yes
O2 . N4 . C12 . 115.3(4) yes
O2 . N4 . C15 . 115.1(4) yes
C12 . N4 . C15 . 126.3(4) yes
Co1 . N5 . C19 . 162.1(4) yes
N1 . C1 . C2 . 124.1(5) yes
N1 . C1 . H1 . 117.7(7) no
C2 . C1 . H1 . 118.3(8) no
C1 . C2 . C3 . 119.4(6) yes
C1 . C2 . H2 . 120.7(8) no
C3 . C2 . H2 . 119.9(8) no
N2 . C3 . C2 . 117.8(5) yes
N2 . C3 . C4 . 124.9(5) yes
C2 . C3 . C4 . 117.3(5) yes
C3 . C4 . C5 . 118.5(5) yes
C3 . C4 . H3 . 120.4(7) no
C5 . C4 . H3 . 121.0(7) no
N1 . C5 . C4 . 124.9(5) yes
N1 . C5 . H4 . 117.1(6) no
C4 . C5 . H4 . 118.0(7) no
N2 . C6 . C7 . 107.1(5) yes
N2 . C6 . C8 . 108.0(5) yes
C7 . C6 . C8 . 108.2(5) yes
N2 . C6 . C9 . 110.6(5) yes
C7 . C6 . C9 . 109.3(6) yes
C8 . C6 . C9 . 113.4(6) yes
C6 . C7 . H5 . 109.7(9) no
C6 . C7 . H6 . 109.6(9) no
H5 . C7 . H6 . 109.5(1) no
C6 . C7 . H7 . 109.1(9) no
H5 . C7 . H7 . 109.5(1) no
H6 . C7 . H7 . 109.5(1) no
C6 . C8 . H8 . 109.6(8) no
C6 . C8 . H9 . 109.5(8) no
H8 . C8 . H9 . 109.5(9) no
C6 . C8 . H10 . 109.2(8) no
H8 . C8 . H10 . 109.5(9) no
H9 . C8 . H10 . 109.5(9) no
C6 . C9 . H11 . 109.7(9) no
C6 . C9 . H12 . 109.2(8) no
H11 . C9 . H12 . 109.5(1) no
C6 . C9 . H13 . 109.4(9) no
H11 . C9 . H13 . 109.5(1) no
H12 . C9 . H13 . 109.5(1) no
N3 . C10 . C11 . 123.8(5) yes
N3 . C10 . H14 . 117.7(6) no
C11 . C10 . H14 . 118.5(7) no
C10 . C11 . C12 . 119.0(5) yes
C10 . C11 . H15 . 120.9(7) no
C12 . C11 . H15 . 120.1(7) no
N4 . C12 . C11 . 118.8(5) yes
N4 . C12 . C13 . 122.7(4) yes
C11 . C12 . C13 . 118.3(4) yes
C12 . C13 . C14 . 118.0(5) yes
C12 . C13 . H16 . 120.8(7) no
C14 . C13 . H16 . 121.2(7) no
N3 . C14 . C13 . 124.7(5) yes
N3 . C14 . H17 . 117.2(6) no
C13 . C14 . H17 . 118.1(7) no
N4 . C15 . C16 . 106.5(4) yes
N4 . C15 . C17 . 106.8(4) yes
C16 . C15 . C17 . 111.2(4) yes
N4 . C15 . C18 . 112.1(4) yes
C16 . C15 . C18 . 109.4(4) yes
C17 . C15 . C18 . 110.6(5) yes
C15 . C16 . H18 . 109.5(7) no
C15 . C16 . H19 . 109.7(7) no
H18 . C16 . H19 . 109.5(8) no
C15 . C16 . H20 . 109.3(7) no
H18 . C16 . H20 . 109.5(8) no
H19 . C16 . H20 . 109.5(8) no
C15 . C17 . H21 . 109.6(7) no
C15 . C17 . H22 . 109.6(7) no
H21 . C17 . H22 . 109.5(8) no
C15 . C17 . H23 . 109.2(7) no
H21 . C17 . H23 . 109.5(8) no
H22 . C17 . H23 . 109.5(8) no
C15 . C18 . H24 . 109.3(7) no
C15 . C18 . H25 . 109.5(7) no
H24 . C18 . H25 . 109.5(8) no
C15 . C18 . H26 . 109.6(7) no
H24 . C18 . H26 . 109.5(8) no
H25 . C18 . H26 . 109.5(8) no
O3 . C19 . N5 . 178.8(5) yes
O4 . C21 . C22 . 137.8(28) yes
O4 . C22 . C20 . 120.4(13) yes
O4 . C22 . C21 . 17.0(12) yes
C20 . C22 . C21 . 105.9(15) yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 . Co1 . N1 . C1 . 59.2(9) yes
N3 . Co1 . N1 . C5 . -116.5(8) yes
N5 . Co1 . N1 . C1 . 150.2(8) yes
N5 . Co1 . N1 . C5 . -25.5(9) yes
N1 . Co1 . N3 . C10 . 124.9(8) yes
N1 . Co1 . N3 . C14 . -55.4(9) yes
N5 . Co1 . N3 . C10 . 34.0(8) yes
N5 . Co1 . N3 . C14 . -146.3(8) yes
N1 . Co1 . N5 . C19 . 28.9(3) yes
N3 . Co1 . N5 . C19 . 121.9(2) yes
C22 . O4 . C21 . C22 . 0.0(1) yes
C21 . O4 . C22 . C20 . -34.2(3) yes
C21 . O4 . C22 . C21 . 0.0(1) yes
Co1 . N1 . C1 . C2 . -173.7(6) yes
C5 . N1 . C1 . C2 . 2.2(1) yes
Co1 . N1 . C5 . C4 . 173.7(5) yes
C1 . N1 . C5 . C4 . -2.2(1) yes
O1 . N2 . C3 . C2 . 9.8(1) yes
O1 . N2 . C3 . C4 . -168.9(8) yes
C6 . N2 . C3 . C2 . -167.7(9) yes
C6 . N2 . C3 . C4 . 13.6(2) yes
O1 . N2 . C6 . C7 . -8.5(1) yes
O1 . N2 . C6 . C8 . 107.8(1) yes
O1 . N2 . C6 . C9 . -127.6(1) yes
C3 . N2 . C6 . C7 . 168.9(9) yes
C3 . N2 . C6 . C8 . -74.8(1) yes
C3 . N2 . C6 . C9 . 49.9(1) yes
Co1 . N3 . C10 . C11 . -179.5(5) yes
C14 . N3 . C10 . C11 . 0.8(1) yes
Co1 . N3 . C14 . C13 . 178.6(5) yes
C10 . N3 . C14 . C13 . -1.7(1) yes
O2 . N4 . C12 . C11 . 33.2(9) yes
O2 . N4 . C12 . C13 . -142.4(7) yes
C15 . N4 . C12 . C11 . -125.3(8) yes
C15 . N4 . C12 . C13 . 59.0(1) yes
O2 . N4 . C15 . C16 . -59.3(8) yes
O2 . N4 . C15 . C17 . 59.7(8) yes
O2 . N4 . C15 . C18 . -179.0(6) yes
C12 . N4 . C15 . C16 . 99.3(9) yes
C12 . N4 . C15 . C17 . -141.7(8) yes
C12 . N4 . C15 . C18 . -20.4(1) yes
Co1 . N5 . C19 . O3 . 87.2(3) yes
N1 . C1 . C2 . C3 . 0.3(1) yes
C1 . C2 . C3 . N2 . 178.3(8) yes
C1 . C2 . C3 . C4 . -2.9(1) yes
N2 . C3 . C4 . C5 . -178.4(7) yes
C2 . C3 . C4 . C5 . 2.9(1) yes
C3 . C4 . C5 . N1 . -0.4(1) yes
N3 . C10 . C11 . C12 . 1.4(1) yes
C10 . C11 . C12 . N4 . -178.4(7) yes
C10 . C11 . C12 . C13 . -2.6(1) yes
N4 . C12 . C13 . C14 . 177.4(6) yes
C11 . C12 . C13 . C14 . 1.8(1) yes
C12 . C13 . C14 . N3 . 0.4(1) yes
O4 . C21 . C22 . O4 . 0.0(2) yes
O4 . C21 . C22 . C20 . 149.7(4) yes

loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Co1 . N1 . 2.203(4) yes
Co1 . N1 2_657 2.203(4) yes
Co1 . N3 . 2.207(4) yes
Co1 . N3 2_657 2.207(4) yes
Co1 . N5 . 2.064(4) yes
Co1 . N5 2_657 2.064(4) yes
Co1 . C1 . 3.118(6) yes
Co1 . C1 2_657 3.118(6) yes
Co1 . C5 . 3.141(5) yes
Co1 . C5 2_657 3.141(5) yes
Co1 . C10 . 3.075(5) yes
Co1 . C10 2_657 3.075(5) yes
Co1 . C14 . 3.180(5) yes
Co1 . C14 2_657 3.180(5) yes
Co1 . C19 . 3.206(5) yes
Co1 . C19 2_657 3.206(5) yes
Co1 . H1 . 3.11(3) no
Co1 . H1 2_657 3.11(3) no
Co1 . H4 . 3.14(2) no
Co1 . H4 2_657 3.14(2) no
Co1 . H14 . 3.0(1) no
Co1 . H14 2_657 3.0(1) no
Co1 . H17 . 3.21(4) no
Co1 . H17 2_657 3.21(4) no
Co1 . H19 1_556 3.65(8) no
Co1 . H19 2_656 3.65(8) no
O1 . N2 . 1.279(7) yes
O1 . C1 2_557 3.453(8) yes
O1 . C2 . 2.659(8) yes
O1 . C2 2_557 3.414(8) yes
O1 . C3 . 2.303(7) yes
O1 . C4 . 3.607(7) yes
O1 . C6 . 2.391(8) yes
O1 . C7 . 2.589(9) yes
O1 . C8 . 3.324(8) yes
O1 . C9 . 3.49(1) yes
O1 . C13 2_557 3.994(8) yes
O1 . C14 2_557 3.743(8) yes
O1 . C20 2_557 3.801(19) yes
O1 . H1 2_557 2.89(4) no
O1 . H2 . 2.33(2) no
O1 . H2 2_557 2.84(2) no
O1 . H3 . 3.95(4) no
O1 . H5 . 3.53(4) no
O1 . H6 . 2.54(3) no
O1 . H7 . 2.43(2) no
O1 . H8 . 3.67(4) no
O1 . H10 . 3.19(3) no
O1 . H11 . 3.8(1) no
O1 . H12 . 3.5(1) no
O1 . H16 2_557 3.5(3) no
O1 . H17 2_557 3.0(1) no
O2 . N4 . 1.290(5) yes
O2 . C4 3_646 3.157(7) yes
O2 . C5 3_646 3.590(7) yes
O2 . C8 3_646 3.666(7) yes
O2 . C9 2_656 3.584(8) yes
O2 . C11 . 2.728(6) yes
O2 . C12 . 2.292(6) yes
O2 . C13 . 3.514(7) yes
O2 . C15 . 2.368(6) yes
O2 . C16 . 2.827(6) yes
O2 . C17 . 2.834(6) yes
O2 . C18 . 3.687(6) yes
O2 . C20 2_656 3.441(18) yes
O2 . H3 3_646 2.4(6) no
O2 . H4 3_646 3.2(4) no
O2 . H8 3_646 2.8(9) no
O2 . H9 3_646 3.8(9) no
O2 . H11 2_656 3.5(5) no
O2 . H11 3_646 3.5(5) no
O2 . H12 2_656 2.9(4) no
O2 . H13 2_656 3.9(5) no
O2 . H15 . 2.48(2) no
O2 . H16 . 3.8(2) no
O2 . H18 . 2.52(2) no
O2 . H19 . 3.70(6) no
O2 . H20 . 3.09(3) no
O2 . H21 . 3.10(3) no
O2 . H22 . 3.71(6) no
O2 . H23 . 2.53(3) no
O2 . H24 . 3.90(7) no
O2 . H26 . 3.9(1) no
O3 . N4 3_656 3.895(6) yes
O3 . N5 . 2.391(6) yes
O3 . C7 1_655 3.686(8) yes
O3 . C7 4_654 3.809(9) yes
O3 . C8 4_654 3.486(8) yes
O3 . C13 3_656 3.375(6) yes
O3 . C17 2_656 3.664(7) yes
O3 . C17 3_656 3.764(7) yes
O3 . C18 3_656 3.771(7) yes
O3 . C19 . 1.213(6) yes
O3 . H1 2_657 4.0(2) no
O3 . H4 . 3.3(1) no
O3 . H5 1_655 3.7(2) no
O3 . H5 4_654 3.9(2) no
O3 . H6 1_655 3.1(2) no
O3 . H7 1_655 3.8(4) no
O3 . H7 4_654 3.0(4) no
O3 . H9 4_654 3.6(4) no
O3 . H10 4_654 2.6(5) no
O3 . H16 3_656 2.57(9) no
O3 . H17 2_657 3.80(6) no
O3 . H19 2_656 3.8(2) no
O3 . H21 3_656 2.9(2) no
O3 . H22 2_656 2.7(2) no
O3 . H25 2_656 3.6(3) no
O3 . H26 3_656 2.9(2) no
O4 . C8 4_554 3.96(3) yes
O4 . C10 2_656 3.77(2) yes
O4 . C11 2_656 3.559(19) yes
O4 . C20 . 2.96(3) yes
O4 . C20 2_556 3.78(3) yes
O4 . C21 . 0.76(2) yes
O4 . C21 2_556 1.59(2) yes
O4 . C22 . 1.73(2) yes
O4 . C22 2_556 2.29(3) yes
O4 . H9 3_546 3.2(2) no
O4 . H9 4_554 3.0(2) no
O4 . H13 3_546 4.0(2) no
O4 . H13 4_554 3.8(2) no
O4 . H14 1_455 3.9(4) no
O4 . H14 2_656 3.2(4) no
O4 . H15 1_455 3.8(2) no
O4 . H15 2_656 2.8(2) no
O4 . H25 . 3.86(9) no
N1 . N3 . 3.198(6) yes
N1 . N3 2_657 3.037(6) yes
N1 . N5 . 3.041(6) yes
N1 . N5 2_657 2.997(6) yes
N1 . C1 . 1.335(7) yes
N1 . C2 . 2.403(7) yes
N1 . C3 . 2.819(7) yes
N1 . C4 . 2.417(7) yes
N1 . C5 . 1.346(7) yes
N1 . C10 2_657 3.267(6) yes
N1 . C14 . 3.599(7) yes
N1 . C16 2_656 3.680(7) yes
N1 . C19 . 3.735(7) yes
N1 . H1 . 1.97(2) no
N1 . H2 . 3.25(3) no
N1 . H3 . 3.26(2) no
N1 . H4 . 1.97(1) no
N1 . H14 2_657 2.9(2) no
N1 . H17 . 3.32(2) no
N1 . H18 2_656 3.4(5) no
N1 . H19 2_656 3.1(3) no
N2 . C1 . 3.681(7) yes
N2 . C2 . 2.409(8) yes
N2 . C3 . 1.421(7) yes
N2 . C4 . 2.497(7) yes
N2 . C5 . 3.725(7) yes
N2 . C6 . 1.505(7) yes
N2 . C7 . 2.442(8) yes
N2 . C8 . 2.455(8) yes
N2 . C9 . 2.483(9) yes
N2 . H2 . 2.56(2) no
N2 . H2 2_557 3.65(2) no
N2 . H3 . 2.71(2) no
N2 . H5 . 3.27(4) no
N2 . H6 . 2.62(4) no
N2 . H7 . 2.61(3) no
N2 . H8 . 2.63(3) no
N2 . H9 . 3.28(3) no
N2 . H10 . 2.63(3) no
N2 . H11 . 2.66(6) no
N2 . H12 . 2.67(5) no
N2 . H13 . 3.30(4) no
N3 . N5 . 3.047(6) yes
N3 . N5 2_657 2.996(6) yes
N3 . C1 . 3.562(7) yes
N3 . C5 2_657 3.440(6) yes
N3 . C10 . 1.345(7) yes
N3 . C11 . 2.406(7) yes
N3 . C12 . 2.806(6) yes
N3 . C13 . 2.412(6) yes
N3 . C14 . 1.336(6) yes
N3 . C16 2_656 3.588(7) yes
N3 . C19 2_657 3.751(7) yes
N3 . H1 . 3.3(1) no
N3 . H4 2_657 3.15(5) no
N3 . H14 . 1.98(3) no
N3 . H15 . 3.3(1) no
N3 . H16 . 3.26(4) no
N3 . H17 . 1.96(2) no
N3 . H19 2_656 2.92(6) no
N3 . H20 2_656 3.40(7) no
N3 . H21 4_545 3.58(6) no
N3 . H23 4_545 3.89(9) no
N4 . C4 3_646 3.945(7) yes
N4 . C10 . 3.680(6) yes
N4 . C11 . 2.418(6) yes
N4 . C12 . 1.421(6) yes
N4 . C13 . 2.472(7) yes
N4 . C14 . 3.712(7) yes
N4 . C15 . 1.512(6) yes
N4 . C16 . 2.437(7) yes
N4 . C17 . 2.439(6) yes
N4 . C18 . 2.519(7) yes
N4 . H3 3_646 3.2(4) no
N4 . H4 3_646 3.4(2) no
N4 . H15 . 2.58(3) no
N4 . H16 . 2.68(9) no
N4 . H18 . 2.60(4) no
N4 . H19 . 3.27(4) no
N4 . H20 . 2.61(2) no
N4 . H21 . 2.61(3) no
N4 . H22 . 3.27(5) no
N4 . H23 . 2.60(2) no
N4 . H24 . 2.69(3) no
N4 . H25 . 3.33(4) no
N4 . H26 . 2.72(4) no
N5 . C1 2_657 3.120(7) yes
N5 . C5 . 3.174(7) yes
N5 . C10 . 3.138(7) yes
N5 . C14 2_657 3.233(6) yes
N5 . C19 . 1.179(6) yes
N5 . H1 2_657 2.6(1) no
N5 . H4 . 2.67(5) no
N5 . H14 . 2.62(3) no
N5 . H17 2_657 2.77(3) no
N5 . H19 2_656 3.1(1) no
N5 . H21 3_656 3.5(1) no
N5 . H22 2_656 3.8(2) no
N5 . H25 2_656 3.8(2) no
C1 . C2 . 1.386(8) yes
C1 . C3 . 2.399(8) yes
C1 . C4 . 2.715(8) yes
C1 . C5 . 2.270(8) yes
C1 . C10 2_657 3.967(7) yes
C1 . C14 . 3.453(8) yes
C1 . C16 2_656 3.939(8) yes
C1 . C19 2_657 3.883(8) yes
C1 . C20 2_557 3.886(19) yes
C1 . C22 2_557 3.495(16) yes
C1 . H1 . 0.950(8) no
C1 . H2 . 2.04(2) no
C1 . H2 2_557 3.90(2) no
C1 . H3 . 3.66(3) no
C1 . H4 . 3.12(3) no
C1 . H14 2_657 3.3(3) no
C1 . H17 . 2.89(4) no
C1 . H18 2_656 3.5(7) no
C1 . H19 2_656 3.6(5) no
C2 . C3 . 1.393(8) yes
C2 . C4 . 2.382(8) yes
C2 . C5 . 2.695(8) yes
C2 . C6 . 3.821(8) yes
C2 . C20 . 3.961(19) yes
C2 . C20 2_557 3.370(19) yes
C2 . C22 2_557 3.373(17) yes
C2 . H1 . 2.02(2) no
C2 . H2 . 0.95(1) no
C2 . H2 2_557 2.99(1) no
C2 . H3 . 3.25(3) no
C2 . H4 . 3.65(4) no
C2 . H17 . 3.89(7) no
C2 . H18 2_656 3.5(8) no
C3 . C4 . 1.396(8) yes
C3 . C5 . 2.386(7) yes
C3 . C6 . 2.593(8) yes
C3 . C7 . 3.809(8) yes
C3 . C8 . 3.218(8) yes
C3 . C9 . 3.059(9) yes
C3 . H1 . 3.25(3) no
C3 . H2 . 2.04(2) no
C3 . H2 2_557 3.77(2) no
C3 . H3 . 2.05(2) no
C3 . H4 . 3.24(3) no
C3 . H6 . 3.94(7) no
C3 . H8 . 2.95(3) no
C3 . H10 . 3.50(6) no
C3 . H11 . 2.78(3) no
C3 . H12 . 3.25(3) no
C3 . H13 . 3.95(4) no
C3 . H13 4_555 3.93(4) no
C3 . H18 2_656 3.3(8) no
C4 . C5 . 1.379(7) yes
C4 . C6 . 3.093(8) yes
C4 . C8 . 3.320(8) yes
C4 . C9 . 3.152(8) yes
C4 . C16 2_656 3.889(8) yes
C4 . H1 . 3.67(3) no
C4 . H2 . 3.25(3) no
C4 . H3 . 0.950(7) no
C4 . H4 . 2.01(2) no
C4 . H8 . 2.70(4) no
C4 . H10 . 3.8(1) no
C4 . H11 . 2.49(3) no
C4 . H12 . 3.56(6) no
C4 . H12 4_555 3.61(6) no
C4 . H13 . 3.92(6) no
C4 . H13 4_555 3.58(6) no
C4 . H18 2_656 3.2(7) no
C4 . H19 2_656 3.7(5) no
C4 . H23 2_656 3.7(5) no
C5 . C10 2_657 3.692(7) yes
C5 . C16 2_656 3.644(7) yes
C5 . C19 . 3.444(7) yes
C5 . H1 . 3.13(2) no
C5 . H2 . 3.64(4) no
C5 . H3 . 2.04(2) no
C5 . H4 . 0.950(8) no
C5 . H8 . 3.94(6) no
C5 . H11 . 3.61(5) no
C5 . H13 4_555 3.86(9) no
C5 . H14 2_657 3.6(2) no
C5 . H18 2_656 3.3(5) no
C5 . H19 2_656 3.1(3) no
C5 . H21 3_656 3.5(2) no
C5 . H22 2_656 3.9(2) no
C5 . H23 3_656 3.7(4) no
C6 . C7 . 1.531(8) yes
C6 . C8 . 1.530(8) yes
C6 . C9 . 1.516(9) yes
C6 . H3 . 2.82(3) no
C6 . H5 . 2.06(3) no
C6 . H6 . 2.05(3) no
C6 . H7 . 2.05(3) no
C6 . H8 . 2.05(3) no
C6 . H9 . 2.05(2) no
C6 . H10 . 2.05(3) no
C6 . H11 . 2.04(5) no
C6 . H12 . 2.04(4) no
C6 . H13 . 2.04(3) no
C7 . C8 . 2.479(9) yes
C7 . C9 . 2.49(1) yes
C7 . C18 3_556 3.791(8) yes
C7 . H5 . 0.95(1) no
C7 . H6 . 0.95(1) no
C7 . H7 . 0.95(1) no
C7 . H8 . 3.31(6) no
C7 . H8 4_554 3.98(6) no
C7 . H9 . 2.69(4) no
C7 . H10 . 2.61(4) no
C7 . H10 4_554 3.51(4) no
C7 . H11 . 3.31(7) no
C7 . H12 . 2.63(8) no
C7 . H13 . 2.68(6) no
C7 . H17 2_557 3.6(1) no
C7 . H21 3_556 3.8(7) no
C7 . H22 3_556 3.8(8) no
C7 . H25 3_556 3.4(5) no
C7 . H26 3_556 3.3(4) no
C8 . C9 . 2.546(9) yes
C8 . C21 4_555 3.627(14) yes
C8 . H3 . 2.79(4) no
C8 . H5 . 2.68(5) no
C8 . H6 . 3.30(6) no
C8 . H6 4_555 3.42(6) no
C8 . H7 . 2.62(3) no
C8 . H8 . 0.95(1) no
C8 . H9 . 0.950(9) no
C8 . H10 . 0.95(1) no
C8 . H11 . 2.75(9) no
C8 . H12 . 3.35(7) no
C8 . H12 4_555 3.33(7) no
C8 . H13 . 2.72(6) no
C8 . H15 3_656 3.9(8) no
C9 . H3 . 2.75(4) no
C9 . H3 4_554 3.84(4) no
C9 . H5 . 2.67(5) no
C9 . H6 . 2.66(4) no
C9 . H7 . 3.3(1) no
C9 . H8 . 2.77(4) no
C9 . H8 4_554 3.41(4) no
C9 . H9 . 2.71(6) no
C9 . H10 . 3.3(1) no
C9 . H10 4_554 4.0(1) no
C9 . H11 . 0.95(1) no
C9 . H12 . 0.95(1) no
C9 . H13 . 0.95(1) no
C9 . H18 2_656 3.8(7) no
C9 . H23 2_656 3.3(5) no
C10 . C11 . 1.382(7) yes
C10 . C12 . 2.386(7) yes
C10 . C13 . 2.720(7) yes
C10 . C14 . 2.276(8) yes
C10 . C16 2_656 3.675(8) yes
C10 . C19 . 3.907(7) yes
C10 . C21 2_656 3.989(14) yes
C10 . H4 2_657 3.6(1) no
C10 . H13 3_646 4.0(2) no
C10 . H14 . 0.950(8) no
C10 . H15 . 2.04(4) no
C10 . H16 . 3.67(3) no
C10 . H17 . 3.13(9) no
C10 . H19 2_656 3.0(1) no
C10 . H20 2_656 3.45(6) no
C10 . H24 2_656 3.8(1) no
C10 . H25 2_656 3.5(2) no
C11 . C12 . 1.387(7) yes
C11 . C13 . 2.389(8) yes
C11 . C14 . 2.704(8) yes
C11 . C15 . 3.686(7) yes
C11 . C16 2_656 3.967(8) yes
C11 . C18 2_656 3.894(8) yes
C11 . C20 2_656 3.820(18) yes
C11 . C21 2_656 3.511(13) yes
C11 . H3 3_646 4.0(3) no
C11 . H11 3_646 3.7(2) no
C11 . H13 3_646 3.8(3) no
C11 . H14 . 2.02(2) no
C11 . H15 . 0.95(1) no
C11 . H16 . 3.26(5) no
C11 . H17 . 3.7(2) no
C11 . H19 2_656 3.62(9) no
C11 . H20 . 3.65(5) no
C11 . H20 2_656 3.47(5) no
C11 . H23 4_545 3.97(6) no
C11 . H24 . 3.76(6) no
C11 . H24 2_656 3.38(6) no
C11 . H25 2_656 3.5(1) no
C12 . C13 . 1.396(7) yes
C12 . C14 . 2.385(7) yes
C12 . C15 . 2.618(6) yes
C12 . C16 . 3.432(7) yes
C12 . C17 . 3.726(7) yes
C12 . C18 . 2.974(7) yes
C12 . H3 3_646 3.7(3) no
C12 . H11 3_646 3.9(2) no
C12 . H14 . 3.24(4) no
C12 . H15 . 2.04(2) no
C12 . H16 . 2.05(4) no
C12 . H17 . 3.2(1) no
C12 . H18 . 3.73(7) no
C12 . H20 . 3.23(3) no
C12 . H20 2_656 3.38(3) no
C12 . H21 . 3.73(5) no
C12 . H22 4_545 3.69(7) no
C12 . H23 . 4.00(4) no
C12 . H23 4_545 3.71(4) no
C12 . H24 . 2.75(4) no
C12 . H24 2_656 3.81(4) no
C12 . H25 . 3.90(8) no
C12 . H26 . 3.02(4) no
C13 . C14 . 1.387(7) yes
C13 . C15 . 3.290(7) yes
C13 . C17 4_545 3.484(7) yes
C13 . C18 . 3.038(7) yes
C13 . H7 2_557 3.6(4) no
C13 . H14 . 3.67(3) no
C13 . H15 . 3.25(9) no
C13 . H16 . 0.950(8) no
C13 . H17 . 2.02(3) no
C13 . H19 2_656 3.92(9) no
C13 . H20 2_656 3.3(1) no
C13 . H21 4_545 3.38(4) no
C13 . H22 4_545 3.04(5) no
C13 . H23 4_545 3.5(1) no
C13 . H24 . 2.77(3) no
C13 . H25 . 3.96(7) no
C13 . H26 . 2.73(4) no
C14 . C16 2_656 3.764(7) yes
C14 . C17 4_545 3.517(7) yes
C14 . C19 2_657 3.683(7) yes
C14 . H1 . 2.99(9) no
C14 . H4 2_657 3.66(4) no
C14 . H7 2_557 3.6(3) no
C14 . H14 . 3.13(5) no
C14 . H15 . 3.7(2) no
C14 . H16 . 2.05(2) no
C14 . H17 . 0.95(1) no
C14 . H19 2_656 3.4(1) no
C14 . H20 2_656 3.3(1) no
C14 . H21 4_545 3.06(5) no
C14 . H22 4_545 3.38(6) no
C14 . H23 4_545 3.6(2) no
C14 . H24 . 3.77(5) no
C14 . H26 . 3.94(6) no
C15 . C16 . 1.529(7) yes
C15 . C17 . 1.526(7) yes
C15 . C18 . 1.523(7) yes
C15 . H4 3_646 4.0(2) no
C15 . H15 . 3.83(7) no
C15 . H16 . 3.16(8) no
C15 . H18 . 2.05(5) no
C15 . H19 . 2.05(2) no
C15 . H20 . 2.05(2) no
C15 . H21 . 2.05(2) no
C15 . H22 . 2.05(2) no
C15 . H23 . 2.04(2) no
C15 . H24 . 2.04(3) no
C15 . H25 . 2.05(2) no
C15 . H26 . 2.05(5) no
C16 . C17 . 2.521(8) yes
C16 . C18 . 2.491(8) yes
C16 . C20 2_656 3.776(19) yes
C16 . H4 2_656 3.9(3) no
C16 . H14 2_656 4.0(1) no
C16 . H15 . 3.93(8) no
C16 . H18 . 0.95(1) no
C16 . H19 . 0.95(1) no
C16 . H20 . 0.950(8) no
C16 . H21 . 3.34(3) no
C16 . H22 . 2.73(2) no
C16 . H23 . 2.67(2) no
C16 . H24 . 2.67(9) no
C16 . H24 2_656 3.68(9) no
C16 . H25 . 2.66(6) no
C16 . H26 . 3.3(1) no
C17 . C18 . 2.507(8) yes
C17 . C19 2_656 3.954(7) yes
C17 . C19 3_646 3.935(8) yes
C17 . H4 3_646 3.2(2) no
C17 . H7 3_546 3.5(1) no
C17 . H11 2_656 3.5(3) no
C17 . H16 . 3.92(9) no
C17 . H16 4_544 3.57(9) no
C17 . H17 4_544 3.6(2) no
C17 . H18 . 2.68(3) no
C17 . H19 . 2.73(2) no
C17 . H20 . 3.33(3) no
C17 . H21 . 0.950(9) no
C17 . H22 . 0.95(1) no
C17 . H23 . 0.95(1) no
C17 . H24 . 3.32(5) no
C17 . H25 . 2.71(4) no
C17 . H26 . 2.66(7) no
C18 . H5 3_546 3.1(5) no
C18 . H7 3_546 3.7(6) no
C18 . H15 2_656 3.83(6) no
C18 . H16 . 2.67(2) no
C18 . H18 . 3.3(1) no
C18 . H19 . 2.66(7) no
C18 . H20 . 2.67(6) no
C18 . H20 2_656 3.68(6) no
C18 . H21 . 2.70(2) no
C18 . H22 . 2.67(4) no
C18 . H23 . 3.32(8) no
C18 . H24 . 0.950(8) no
C18 . H25 . 0.95(1) no
C18 . H26 . 0.950(9) no
C19 . H1 2_657 3.1(2) no
C19 . H4 . 2.74(8) no
C19 . H6 1_655 3.4(1) no
C19 . H7 4_654 3.9(3) no
C19 . H9 4_654 4.0(3) no
C19 . H10 4_654 3.4(4) no
C19 . H14 . 3.30(3) no
C19 . H16 3_656 3.7(1) no
C19 . H17 2_657 3.11(5) no
C19 . H19 2_656 3.2(1) no
C19 . H21 3_656 3.0(2) no
C19 . H22 2_656 3.1(2) no
C19 . H25 2_656 3.5(3) no
C19 . H26 3_656 3.8(2) no
C20 . C21 . 2.24(2) yes
C20 . C22 . 1.68(2) yes
C20 . H1 2_557 3.8(1) no
C20 . H2 . 3.73(9) no
C20 . H2 2_557 2.82(9) no
C20 . H8 4_554 3.8(1) no
C20 . H9 4_554 3.6(2) no
C20 . H12 . 3.78(8) no
C20 . H15 2_656 2.9(3) no
C20 . H18 2_656 3.2(5) no
C20 . H20 2_656 3.4(3) no
C20 . H24 . 3.6(1) no
C21 . C22 . 1.096(16) yes
C21 . C22 2_556 3.00(2) yes
C21 . H8 4_554 3.8(1) no
C21 . H9 3_546 3.7(1) no
C21 . H9 4_554 2.7(1) no
C21 . H13 4_554 4.0(1) no
C21 . H14 1_455 3.8(3) no
C21 . H14 2_656 3.6(3) no
C21 . H15 2_656 2.6(1) no
C21 . H25 . 3.92(9) no
C22 . H1 2_557 3.5(2) no
C22 . H2 2_557 3.3(1) no
C22 . H9 4_554 3.2(2) no
C22 . H13 3_546 3.7(1) no
C22 . H14 1_455 3.5(2) no
C22 . H15 2_656 3.3(2) no

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================