_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

_cell_length_a                   8.0749(5)
_cell_length_b                   14.2955(8)
_cell_length_c                   22.8291(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.069(2)
_cell_angle_gamma                90.00
_cell_volume                     2602.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'

_refine_ls_number_reflns         12364
_refine_ls_number_parameters     318
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002

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
Co Co 0.03796(3) 0.186447(17) 0.031526(11) 0.01017(5) Uani 1 1 d . . .
I1 I 0.319853(15) 0.293300(8) 0.075475(5) 0.01374(3) Uani 1 1 d . . .
I2 I 0.399533(16) 0.351184(9) 0.841108(6) 0.01671(3) Uani 1 1 d . . .
N2 N -0.11338(19) 0.31088(10) 0.02797(7) 0.0113(3) Uani 1 1 d . . .
N3 N -0.0580(2) 0.20217(11) 0.11541(7) 0.0122(3) Uani 1 1 d . . .
N4 N 0.03698(19) 0.25253(11) -0.05406(7) 0.0111(3) Uani 1 1 d . . .
N5 N -0.0088(2) 0.13543(11) 0.15705(7) 0.0122(3) Uani 1 1 d . . .
N6 N 0.1236(2) 0.20777(11) -0.09287(7) 0.0117(3) Uani 1 1 d . . .
O1 O 0.12530(17) 0.06900(9) 0.08842(6) 0.0136(3) Uani 1 1 d . . .
O2 O 0.17316(17) 0.09373(9) -0.02391(6) 0.0127(2) Uani 1 1 d . . .
O3 O -0.17032(17) 0.10624(10) -0.00507(6) 0.016 Uani 1 1 d D . .
O4 O 0.54298(19) 0.20337(11) 0.96747(7) 0.022 Uani 1 1 d D . .
C1 C -0.1279(2) 0.36571(12) -0.02020(8) 0.0118(3) Uani 1 1 d . . .
C2 C -0.2114(2) 0.45126(13) -0.02265(9) 0.0147(4) Uani 1 1 d . . .
C3 C -0.2806(2) 0.47920(13) 0.02657(9) 0.0159(4) Uani 1 1 d . . .
C4 C -0.2671(2) 0.42187(13) 0.07599(9) 0.0145(4) Uani 1 1 d . . .
C5 C -0.1820(2) 0.33707(13) 0.07505(8) 0.0119(3) Uani 1 1 d . . .
C6 C -0.1534(2) 0.27043(13) 0.12546(8) 0.0120(3) Uani 1 1 d . . .
C7 C -0.2265(3) 0.28557(14) 0.18073(9) 0.0163(4) Uani 1 1 d . . .
C8 C -0.0447(2) 0.32839(13) -0.06873(8) 0.0120(3) Uani 1 1 d . . .
C9 C -0.0633(3) 0.37766(15) -0.12722(9) 0.0171(4) Uani 1 1 d . . .
C10 C 0.0912(2) 0.06717(13) 0.13896(8) 0.0115(3) Uani 1 1 d . . .
C11 C 0.1544(2) -0.00682(13) 0.18229(8) 0.0118(3) Uani 1 1 d . . .
C12 C 0.1486(3) 0.00241(14) 0.24280(9) 0.0157(4) Uani 1 1 d . . .
C13 C 0.2026(3) -0.07068(15) 0.28091(9) 0.0190(4) Uani 1 1 d . . .
C14 C 0.2635(3) -0.15201(15) 0.25929(9) 0.0202(4) Uani 1 1 d . . .
C15 C 0.2738(3) -0.16048(14) 0.19906(10) 0.0194(4) Uani 1 1 d . . .
C16 C 0.1905(2) 0.12353(13) -0.07366(8) 0.0113(3) Uani 1 1 d . . .
C17 C 0.2734(2) 0.06906(13) -0.11550(8) 0.0116(3) Uani 1 1 d . . .
C18 C 0.3879(2) 0.00004(13) -0.09244(9) 0.0145(3) Uani 1 1 d . . .
C19 C 0.4594(2) -0.05793(14) -0.13073(10) 0.0190(4) Uani 1 1 d . . .
C20 C 0.2184(2) -0.08787(13) 0.16060(9) 0.0146(4) Uani 1 1 d . . .
C21 C 0.4136(3) -0.04817(15) -0.19166(10) 0.0206(4) Uani 1 1 d . . .
C22 C 0.3017(3) 0.02071(14) -0.21471(9) 0.0187(4) Uani 1 1 d . . .
C23 C 0.2318(2) 0.08020(13) -0.17683(8) 0.0140(3) Uani 1 1 d . . .
H2 H -0.2206 0.4887 -0.0563 0.018 Uiso 1 1 calc R . .
H3 H -0.3360 0.5363 0.0263 0.019 Uiso 1 1 calc R . .
H4 H -0.3136 0.4395 0.1091 0.017 Uiso 1 1 calc R . .
H5 H -0.0380 0.1360 0.1917 0.015 Uiso 1 1 calc R . .
H6 H 0.1348 0.2310 -0.1268 0.014 Uiso 1 1 calc R . .
H7A H -0.2451 0.2262 0.1983 0.024 Uiso 1 1 calc R . .
H7B H -0.3312 0.3182 0.1713 0.024 Uiso 1 1 calc R . .
H7C H -0.1504 0.3220 0.2082 0.024 Uiso 1 1 calc R . .
H9A H -0.0219 0.3383 -0.1558 0.026 Uiso 1 1 calc R . .
H9B H -0.0004 0.4349 -0.1229 0.026 Uiso 1 1 calc R . .
H9C H -0.1795 0.3914 -0.1405 0.026 Uiso 1 1 calc R . .
H12 H 0.1088 0.0573 0.2575 0.019 Uiso 1 1 calc R . .
H13 H 0.1979 -0.0650 0.3212 0.023 Uiso 1 1 calc R . .
H14 H 0.2977 -0.2012 0.2850 0.024 Uiso 1 1 calc R . .
H15 H 0.3175 -0.2145 0.1848 0.023 Uiso 1 1 calc R . .
H18 H 0.4163 -0.0072 -0.0516 0.017 Uiso 1 1 calc R . .
H19 H 0.5375 -0.1030 -0.1155 0.023 Uiso 1 1 calc R . .
H20 H 0.2241 -0.0934 0.1204 0.018 Uiso 1 1 calc R . .
H21 H 0.4586 -0.0882 -0.2172 0.025 Uiso 1 1 calc R . .
H22 H 0.2730 0.0274 -0.2556 0.022 Uiso 1 1 calc R . .
H23 H 0.1577 0.1271 -0.1923 0.017 Uiso 1 1 calc R . .
H100 H -0.272(2) 0.1358(14) -0.0124(10) 0.019 Uiso 1 1 d D . .
H101 H -0.173(3) 0.0454(10) 0.0000(10) 0.019 Uiso 1 1 d D . .
H102 H 0.528(3) 0.2403(16) 0.9345(8) 0.026 Uiso 1 1 d D . .
H103 H 0.495(3) 0.2332(17) 0.9969(8) 0.026 Uiso 1 1 d 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
Co 0.01087(11) 0.00864(11) 0.01106(11) 0.00112(8) 0.00188(9) 0.00030(8)
I1 0.01324(6) 0.01136(5) 0.01598(6) -0.00068(4) 0.00030(4) -0.00061(4)
I2 0.01787(6) 0.01367(6) 0.02058(7) 0.00295(4) 0.00915(5) 0.00129(4)
N2 0.0107(7) 0.0094(7) 0.0135(7) 0.0002(5) 0.0014(6) 0.0007(5)
N3 0.0129(7) 0.0103(7) 0.0133(7) 0.0010(6) 0.0017(6) -0.0002(6)
N4 0.0101(7) 0.0109(7) 0.0123(7) -0.0016(5) 0.0021(6) -0.0001(5)
N5 0.0155(7) 0.0107(7) 0.0111(7) 0.0022(5) 0.0041(6) 0.0030(6)
N6 0.0147(7) 0.0117(7) 0.0092(7) 0.0006(5) 0.0031(6) 0.0020(6)
O1 0.0171(6) 0.0123(6) 0.0120(6) 0.0011(5) 0.0039(5) 0.0021(5)
O2 0.0144(6) 0.0117(6) 0.0123(6) 0.0018(5) 0.0027(5) -0.0001(5)
O3 0.014 0.010 0.023 0.000 0.001 0.000
O4 0.017 0.023 0.023 0.000 0.001 0.005
C1 0.0110(8) 0.0089(7) 0.0151(9) 0.0008(6) 0.0007(6) 0.0008(6)
C2 0.0151(9) 0.0096(8) 0.0194(9) 0.0023(7) 0.0022(7) 0.0020(7)
C3 0.0143(8) 0.0107(8) 0.0224(10) -0.0002(7) 0.0014(7) 0.0029(7)
C4 0.0137(8) 0.0107(8) 0.0197(9) -0.0011(7) 0.0048(7) 0.0021(7)
C5 0.0096(7) 0.0104(8) 0.0155(9) -0.0020(6) 0.0015(6) -0.0010(6)
C6 0.0120(8) 0.0106(8) 0.0136(8) -0.0016(6) 0.0028(7) -0.0010(6)
C7 0.0186(9) 0.0164(9) 0.0148(9) -0.0020(7) 0.0055(7) 0.0054(7)
C8 0.0117(8) 0.0107(8) 0.0134(8) 0.0016(6) 0.0010(7) 0.0003(6)
C9 0.0166(9) 0.0186(9) 0.0165(9) 0.0054(7) 0.0038(7) 0.0021(7)
C10 0.0116(8) 0.0092(7) 0.0136(8) -0.0002(6) 0.0020(6) 0.0010(6)
C11 0.0106(8) 0.0112(8) 0.0137(8) 0.0014(6) 0.0020(6) 0.0004(6)
C12 0.0205(9) 0.0132(8) 0.0133(9) 0.0001(7) 0.0026(7) 0.0028(7)
C13 0.0253(10) 0.0199(10) 0.0118(9) 0.0039(7) 0.0023(8) 0.0026(8)
C14 0.0221(10) 0.0187(10) 0.0181(10) 0.0071(8) -0.0014(8) 0.0023(8)
C15 0.0223(10) 0.0126(9) 0.0239(11) 0.0004(7) 0.0054(8) 0.0050(7)
C16 0.0093(7) 0.0107(7) 0.0134(8) 0.0001(6) 0.0005(6) -0.0002(6)
C17 0.0098(8) 0.0108(8) 0.0147(9) 0.0002(6) 0.0035(6) -0.0005(6)
C18 0.0118(8) 0.0135(8) 0.0180(9) 0.0008(7) 0.0018(7) -0.0007(7)
C19 0.0127(9) 0.0144(9) 0.0307(11) -0.0003(8) 0.0055(8) 0.0026(7)
C20 0.0167(9) 0.0124(8) 0.0153(9) 0.0002(7) 0.0043(7) 0.0020(7)
C21 0.0215(10) 0.0163(9) 0.0266(11) -0.0057(8) 0.0119(8) -0.0004(8)
C22 0.0245(10) 0.0167(9) 0.0164(9) -0.0023(7) 0.0076(8) -0.0037(8)
C23 0.0169(9) 0.0117(8) 0.0135(9) 0.0003(6) 0.0028(7) 0.0002(7)