#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012175
loop_
_publ_author_name
'van Staveren, Dave R.'
'Weyhermüller, Thomas'
'Metzler-Nolte, Nils'
_publ_section_title
;
 Organometallic β-turn mimetics. A structural and spectroscopic study
 of inter-strand hydrogen bonding in ferrocene and cobaltocenium
 conjugates of amino acids and dipeptides
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              210
_journal_paper_doi               10.1039/b208363a
_journal_year                    2003
_chemical_formula_structural     '[C21 H21 Co N O3]+, (C24 H20 B)-'
_chemical_formula_sum            'C45 H41 B Co N O3'
_chemical_formula_weight         713.53
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.992(2)
_cell_length_b                   39.148(7)
_cell_length_c                   13.195(2)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    100(2)
_cell_volume                     7228(2)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'ω-scan, 0.5 deg./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1995
_diffrn_reflns_av_sigmaI/netI    0.2114
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35109
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.922
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1480
_refine_ls_wR_factor_obs         0.1206
_reflns_number_observed          5612
_reflns_number_total             11307
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208363a.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7012175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.74642(9) -0.10211(2) 0.83491(7) 0.0290(3) Uani 1 d . .
N11 N 0.8687(4) -0.1891(2) 0.7629(5) 0.040(2) Uani 1 d . .
H11 H 0.8355(4) -0.1870(2) 0.7067(5) 0.049 Uiso 1 calc R .
O11 O 0.9392(4) -0.1626(2) 0.8976(4) 0.051(2) Uani 1 d . .
O13 O 0.9326(4) -0.2342(2) 0.6224(4) 0.055(2) Uani 1 d . .
O14 O 0.9845(4) -0.2706(2) 0.7421(4) 0.053(2) Uani 1 d . .
C1 C 0.8594(5) -0.1277(2) 0.7762(5) 0.029(2) Uani 1 d . .
C2 C 0.8883(6) -0.0959(2) 0.8169(6) 0.038(2) Uani 1 d . .
H2 H 0.9332(6) -0.0928(2) 0.8701(6) 0.046 Uiso 1 calc R .
C3 C 0.8398(6) -0.0697(2) 0.7662(6) 0.043(2) Uani 1 d . .
H3 H 0.8465(6) -0.0459(2) 0.7784(6) 0.051 Uiso 1 calc R .
C4 C 0.7785(5) -0.0852(2) 0.6926(5) 0.035(2) Uani 1 d . .
H4 H 0.7364(5) -0.0735(2) 0.6479(5) 0.042 Uiso 1 calc R .
C5 C 0.7916(5) -0.1208(2) 0.6982(5) 0.039(2) Uani 1 d . .
H5 H 0.7607(5) -0.1374(2) 0.6571(5) 0.047 Uiso 1 calc R .
C6 C 0.6356(6) -0.1311(2) 0.8827(6) 0.045(2) Uani 1 d . .
H6 H 0.6141(6) -0.1516(2) 0.8516(6) 0.054 Uiso 1 calc R .
C7 C 0.6037(6) -0.0982(2) 0.8621(6) 0.039(2) Uani 1 d . .
H7 H 0.5552(6) -0.0924(2) 0.8148(6) 0.047 Uiso 1 calc R .
C8 C 0.6545(5) -0.0751(2) 0.9220(6) 0.045(3) Uani 1 d . .
H8 H 0.6474(5) -0.0509(2) 0.9217(6) 0.054 Uiso 1 calc R .
C9 C 0.7180(5) -0.0939(3) 0.9827(5) 0.043(3) Uani 1 d . .
H9 H 0.7609(5) -0.0845(3) 1.0311(5) 0.052 Uiso 1 calc R .
C10 C 0.7078(5) -0.1282(3) 0.9605(6) 0.043(2) Uani 1 d . .
H10 H 0.7420(5) -0.1465(3) 0.9909(6) 0.052 Uiso 1 calc R .
C11 C 0.8920(5) -0.1616(2) 0.8177(6) 0.037(2) Uani 1 d . .
C12 C 0.8993(6) -0.2223(2) 0.7978(6) 0.043(2) Uani 1 d . .
H12 H 0.9484(6) -0.2197(2) 0.8523(6) 0.052 Uiso 1 calc R .
C13 C 0.9412(6) -0.2426(2) 0.7091(7) 0.042(2) Uani 1 d . .
C14 C 1.0261(5) -0.2936(2) 0.6672(6) 0.053(2) Uani 1 d . .
H14A H 1.0555(5) -0.3131(2) 0.7017(6) 0.080 Uiso 1 calc R .
H14B H 1.0749(5) -0.2813(2) 0.6281(6) 0.080 Uiso 1 calc R .
H14C H 0.9760(5) -0.3017(2) 0.6213(6) 0.080 Uiso 1 calc R .
C15 C 0.8147(6) -0.2434(2) 0.8374(7) 0.065(3) Uani 1 d . .
H15A H 0.7671(6) -0.2459(2) 0.7824(7) 0.078 Uiso 1 calc R .
H15B H 0.8378(6) -0.2666(2) 0.8550(7) 0.078 Uiso 1 calc R .
C16 C 0.7664(7) -0.2284(2) 0.9281(7) 0.057(3) Uani 1 d . .
C17 C 0.6647(7) -0.2266(3) 0.9274(8) 0.079(4) Uani 1 d . .
H17 H 0.6311(7) -0.2338(3) 0.8686(8) 0.095 Uiso 1 calc R .
C18 C 0.6126(8) -0.2146(3) 1.0109(8) 0.077(4) Uani 1 d . .
H18 H 0.5449(8) -0.2128(3) 1.0088(8) 0.092 Uiso 1 calc R .
C19 C 0.6638(9) -0.2055(3) 1.0963(9) 0.088(4) Uani 1 d . .
H19 H 0.6301(9) -0.1981(3) 1.1548(9) 0.106 Uiso 1 calc R .
C20 C 0.7603(10) -0.2067(3) 1.0992(8) 0.097(4) Uani 1 d . .
H20 H 0.7934(10) -0.1993(3) 1.1580(8) 0.116 Uiso 1 calc R .
C21 C 0.8125(8) -0.2193(3) 1.0140(7) 0.075(3) Uani 1 d . .
H21 H 0.8801(8) -0.2212(3) 1.0177(7) 0.090 Uiso 1 calc R .
Co2 Co 0.75296(9) -0.41415(2) 0.66186(7) 0.0293(3) Uani 1 d . .
N32 N 0.7363(5) -0.3232(2) 0.5325(4) 0.044(2) Uani 1 d . .
H32 H 0.7165(5) -0.3348(2) 0.4793(4) 0.053 Uiso 1 calc R .
O32 O 0.8170(4) -0.3229(2) 0.6800(4) 0.057(2) Uani 1 d . .
O34 O 0.6265(5) -0.2542(2) 0.6633(6) 0.076(2) Uani 1 d . .
O35 O 0.5884(4) -0.3102(2) 0.6526(5) 0.052(2) Uani 1 d . .
C22 C 0.8163(5) -0.3745(2) 0.5891(5) 0.029(2) Uani 1 d . .
C23 C 0.7828(5) -0.3986(2) 0.5179(5) 0.033(2) Uani 1 d . .
H23 H 0.7379(5) -0.3942(2) 0.4655(5) 0.039 Uiso 1 calc R .
C24 C 0.8262(6) -0.4299(2) 0.5369(6) 0.042(2) Uani 1 d . .
H24 H 0.8156(6) -0.4505(2) 0.5006(6) 0.051 Uiso 1 calc R .
C25 C 0.8888(6) -0.4256(3) 0.6196(6) 0.056(3) Uani 1 d . .
H25 H 0.9274(6) -0.4430(3) 0.6485(6) 0.067 Uiso 1 calc R .
C26 C 0.8850(5) -0.3917(3) 0.6525(6) 0.045(3) Uani 1 d . .
H26 H 0.9209(5) -0.3819(3) 0.7062(6) 0.054 Uiso 1 calc R .
C27 C 0.6488(6) -0.3964(2) 0.7530(6) 0.045(2) Uani 1 d . .
H27 H 0.6345(6) -0.3730(2) 0.7651(6) 0.055 Uiso 1 calc R .
C28 C 0.7103(5) -0.4155(3) 0.8080(6) 0.046(3) Uani 1 d . .
H28 H 0.7459(5) -0.4078(3) 0.8650(6) 0.056 Uiso 1 calc R .
C29 C 0.7128(6) -0.4486(3) 0.7671(7) 0.058(3) Uani 1 d . .
H29 H 0.7505(6) -0.4672(3) 0.7904(7) 0.069 Uiso 1 calc R .
C30 C 0.6484(8) -0.4489(3) 0.6840(7) 0.068(3) Uani 1 d . .
H30 H 0.6341(8) -0.4679(3) 0.6416(7) 0.082 Uiso 1 calc R .
C31 C 0.6100(6) -0.4161(3) 0.6765(7) 0.057(3) Uani 1 d . .
H31 H 0.5650(6) -0.4086(3) 0.6273(7) 0.069 Uiso 1 calc R .
C32 C 0.7898(6) -0.3385(2) 0.6042(6) 0.041(2) Uani 1 d . .
C33 C 0.7116(6) -0.2877(2) 0.5434(6) 0.053(3) Uani 1 d . .
H33 H 0.7703(6) -0.2748(2) 0.5637(6) 0.063 Uiso 1 calc R .
C34 C 0.6351(8) -0.2822(3) 0.6246(8) 0.066(3) Uani 1 d . .
C35 C 0.5177(5) -0.3050(3) 0.7335(6) 0.062(3) Uani 1 d . .
H35A H 0.4867(5) -0.3268(3) 0.7494(6) 0.093 Uiso 1 calc R .
H35B H 0.4694(5) -0.2885(3) 0.7108(6) 0.093 Uiso 1 calc R .
H35C H 0.5498(5) -0.2962(3) 0.7941(6) 0.093 Uiso 1 calc R .
C36 C 0.6743(7) -0.2728(3) 0.4470(6) 0.069(3) Uani 1 d . .
H36A H 0.6606(7) -0.2482(3) 0.4572(6) 0.083 Uiso 1 calc R .
H36B H 0.6137(7) -0.2843(3) 0.4286(6) 0.083 Uiso 1 calc R .
C37 C 0.7458(9) -0.2768(2) 0.3603(6) 0.058(2) Uani 1 d . .
C38 C 0.7117(7) -0.2837(2) 0.2637(7) 0.060(3) Uani 1 d . .
H38 H 0.6446(7) -0.2853(2) 0.2543(7) 0.072 Uiso 1 calc R .
C39 C 0.7695(8) -0.2884(2) 0.1814(7) 0.067(3) Uani 1 d . .
H39 H 0.7432(8) -0.2934(2) 0.1167(7) 0.080 Uiso 1 calc R .
C40 C 0.8679(8) -0.2857(3) 0.1946(7) 0.071(3) Uani 1 d . .
H40 H 0.9092(8) -0.2888(3) 0.1382(7) 0.085 Uiso 1 calc R .
C41 C 0.9062(7) -0.2787(2) 0.2886(8) 0.068(3) Uani 1 d . .
H41 H 0.9735(7) -0.2770(2) 0.2968(8) 0.081 Uiso 1 calc R .
C42 C 0.8458(7) -0.2739(2) 0.3717(7) 0.058(3) Uani 1 d . .
H42 H 0.8722(7) -0.2688(2) 0.4363(7) 0.070 Uiso 1 calc R .
B1 B 0.7546(7) 0.0923(2) 0.8223(5) 0.022(2) Uani 1 d . .
C51 C 0.6552(5) 0.0939(2) 0.7531(6) 0.025(2) Uani 1 d . .
C52 C 0.6104(5) 0.0643(2) 0.7179(5) 0.029(2) Uani 1 d . .
H52 H 0.6331(5) 0.0426(2) 0.7393(5) 0.035 Uiso 1 calc R .
C53 C 0.5331(5) 0.0662(2) 0.6522(6) 0.033(2) Uani 1 d . .
H53 H 0.5042(5) 0.0456(2) 0.6295(6) 0.040 Uiso 1 calc R .
C54 C 0.4968(5) 0.0969(3) 0.6186(5) 0.039(3) Uani 1 d . .
H54 H 0.4439(5) 0.0977(3) 0.5735(5) 0.047 Uiso 1 calc R .
C55 C 0.5409(5) 0.1271(2) 0.6534(6) 0.034(2) Uani 1 d . .
H55 H 0.5166(5) 0.1488(2) 0.6338(6) 0.041 Uiso 1 calc R .
C56 C 0.6196(6) 0.1250(2) 0.7160(6) 0.036(3) Uani 1 d . .
H56 H 0.6511(6) 0.1455(2) 0.7349(6) 0.043 Uiso 1 calc R .
C61 C 0.7556(6) 0.1226(2) 0.9093(4) 0.025(2) Uani 1 d . .
C62 C 0.6756(5) 0.1342(2) 0.9595(6) 0.028(2) Uani 1 d . .
H62 H 0.6147(5) 0.1259(2) 0.9392(6) 0.034 Uiso 1 calc R .
C63 C 0.6803(6) 0.1577(2) 1.0391(6) 0.036(2) Uani 1 d . .
H63 H 0.6232(6) 0.1651(2) 1.0714(6) 0.044 Uiso 1 calc R .
C64 C 0.7677(5) 0.1704(2) 1.0712(5) 0.034(2) Uani 1 d . .
H64 H 0.7707(5) 0.1865(2) 1.1252(5) 0.041 Uiso 1 calc R .
C65 C 0.8498(5) 0.1596(2) 1.0241(6) 0.033(2) Uani 1 d . .
H65 H 0.9102(5) 0.1680(2) 1.0458(6) 0.040 Uiso 1 calc R .
C66 C 0.8446(6) 0.1365(2) 0.9450(5) 0.028(2) Uani 1 d . .
H66 H 0.9021(6) 0.1296(2) 0.9129(5) 0.034 Uiso 1 calc R .
C71 C 0.7608(6) 0.0569(2) 0.8871(5) 0.026(2) Uani 1 d . .
C72 C 0.6779(6) 0.0436(2) 0.9370(5) 0.029(2) Uani 1 d . .
H72 H 0.6179(6) 0.0544(2) 0.9266(5) 0.034 Uiso 1 calc R .
C73 C 0.6826(7) 0.0152(2) 1.0001(6) 0.039(2) Uani 1 d . .
H73 H 0.6259(7) 0.0069(2) 1.0311(6) 0.047 Uiso 1 calc R .
C74 C 0.7687(6) -0.0011(2) 1.0184(5) 0.038(2) Uani 1 d . .
H74 H 0.7719(6) -0.0205(2) 1.0616(5) 0.046 Uiso 1 calc R .
C75 C 0.8497(6) 0.0116(2) 0.9723(6) 0.042(3) Uani 1 d . .
H75 H 0.9095(6) 0.0008(2) 0.9843(6) 0.051 Uiso 1 calc R .
C76 C 0.8455(6) 0.0397(2) 0.9090(6) 0.032(2) Uani 1 d . .
H76 H 0.9031(6) 0.0477(2) 0.8791(6) 0.039 Uiso 1 calc R .
C81 C 0.8378(5) 0.0970(2) 0.7390(5) 0.026(2) Uani 1 d . .
C82 C 0.8780(5) 0.0690(2) 0.6859(5) 0.024(2) Uani 1 d . .
H82 H 0.8583(5) 0.0465(2) 0.7035(5) 0.029 Uiso 1 calc R .
C83 C 0.9445(5) 0.0730(2) 0.6095(6) 0.029(2) Uani 1 d . .
H83 H 0.9684(5) 0.0536(2) 0.5747(6) 0.035 Uiso 1 calc R .
C84 C 0.9762(5) 0.1049(3) 0.5837(6) 0.034(2) Uani 1 d . .
H84 H 1.0234(5) 0.1074(3) 0.5325(6) 0.041 Uiso 1 calc R .
C85 C 0.9409(5) 0.1334(2) 0.6307(5) 0.031(2) Uani 1 d . .
H85 H 0.9615(5) 0.1556(2) 0.6114(5) 0.037 Uiso 1 calc R .
C86 C 0.8716(5) 0.1288(2) 0.7101(6) 0.029(2) Uani 1 d . .
H86 H 0.8480(5) 0.1484(2) 0.7442(6) 0.035 Uiso 1 calc R .
B2 B 1.2493(7) 0.0880(2) 0.3294(6) 0.026(2) Uani 1 d . .
C91 C 1.2476(7) 0.0578(2) 0.4148(4) 0.028(2) Uani 1 d . .
C92 C 1.3308(6) 0.0436(2) 0.4557(6) 0.038(3) Uani 1 d . .
H92 H 1.3907(6) 0.0512(2) 0.4302(6) 0.046 Uiso 1 calc R .
C93 C 1.3303(6) 0.0193(2) 0.5312(6) 0.031(2) Uani 1 d . .
H93 H 1.3893(6) 0.0110(2) 0.5568(6) 0.038 Uiso 1 calc R .
C94 C 1.2470(7) 0.0069(2) 0.5696(5) 0.042(2) Uani 1 d . .
H94 H 1.2474(7) -0.0104(2) 0.6200(5) 0.051 Uiso 1 calc R .
C95 C 1.1605(6) 0.0203(2) 0.5331(6) 0.037(3) Uani 1 d . .
H95 H 1.1014(6) 0.0127(2) 0.5603(6) 0.044 Uiso 1 calc R .
C96 C 1.1621(5) 0.0448(2) 0.4569(6) 0.026(2) Uani 1 d . .
H96 H 1.1029(5) 0.0531(2) 0.4318(6) 0.031 Uiso 1 calc R .
C101 C 1.3448(5) 0.0863(2) 0.2554(5) 0.028(2) Uani 1 d . .
C102 C 1.3812(6) 0.1163(2) 0.2132(5) 0.031(2) Uani 1 d . .
H102 H 1.3540(6) 0.1377(2) 0.2312(5) 0.037 Uiso 1 calc R .
C103 C 1.4577(5) 0.1151(2) 0.1444(6) 0.031(2) Uani 1 d . .
H103 H 1.4812(5) 0.1356(2) 0.1151(6) 0.038 Uiso 1 calc R .
C104 C 1.4985(6) 0.0844(3) 0.1196(6) 0.047(3) Uani 1 d . .
H104 H 1.5514(6) 0.0838(3) 0.0745(6) 0.056 Uiso 1 calc R .
C105 C 1.4633(6) 0.0546(3) 0.1592(7) 0.043(3) Uani 1 d . .
H105 H 1.4919(6) 0.0334(3) 0.1418(7) 0.052 Uiso 1 calc R .
C106 C 1.3856(6) 0.0555(3) 0.2252(6) 0.036(3) Uani 1 d . .
H106 H 1.3599(6) 0.0346(3) 0.2500(6) 0.043 Uiso 1 calc R .
C111 C 1.2457(7) 0.1241(2) 0.3941(5) 0.031(2) Uani 1 d . .
C112 C 1.3285(6) 0.1383(2) 0.4388(5) 0.030(2) Uani 1 d . .
H112 H 1.3881(6) 0.1273(2) 0.4277(5) 0.036 Uiso 1 calc R .
C113 C 1.3267(6) 0.1673(2) 0.4974(5) 0.030(2) Uani 1 d . .
H113 H 1.3841(6) 0.1754(2) 0.5276(5) 0.037 Uiso 1 calc R .
C114 C 1.2424(6) 0.1850(2) 0.5131(5) 0.034(2) Uani 1 d . .
H114 H 1.2420(6) 0.2056(2) 0.5511(5) 0.041 Uiso 1 calc R .
C115 C 1.1590(6) 0.1723(2) 0.4728(6) 0.034(2) Uani 1 d . .
H115 H 1.1001(6) 0.1837(2) 0.4847(6) 0.041 Uiso 1 calc R .
C116 C 1.1611(6) 0.1425(2) 0.4143(5) 0.029(2) Uani 1 d . .
H116 H 1.1028(6) 0.1342(2) 0.3867(5) 0.035 Uiso 1 calc R .
C121 C 1.1592(5) 0.0852(2) 0.2488(6) 0.025(2) Uani 1 d . .
C122 C 1.1321(5) 0.1134(2) 0.1895(5) 0.028(2) Uani 1 d . .
H122 H 1.1612(5) 0.1349(2) 0.2033(5) 0.033 Uiso 1 calc R .
C123 C 1.0658(5) 0.1118(3) 0.1125(6) 0.038(3) Uani 1 d . .
H123 H 1.0517(5) 0.1316(3) 0.0736(6) 0.046 Uiso 1 calc R .
C124 C 1.0199(6) 0.0814(3) 0.0917(6) 0.037(3) Uani 1 d . .
H124 H 0.9722(6) 0.0803(3) 0.0406(6) 0.045 Uiso 1 calc R .
C125 C 1.0442(5) 0.0530(2) 0.1459(6) 0.036(3) Uani 1 d . .
H125 H 1.0138(5) 0.0318(2) 0.1319(6) 0.043 Uiso 1 calc R .
C126 C 1.1143(5) 0.0549(2) 0.2226(5) 0.030(2) Uani 1 d . .
H126 H 1.1314(5) 0.0346(2) 0.2577(5) 0.036 Uiso 1 calc R .
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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Co1 C9 106.8(3) . . ?
C2 Co1 C10 114.9(3) . . ?
C9 Co1 C10 40.1(3) . . ?
C2 Co1 C6 149.3(4) . . ?
C9 Co1 C6 68.7(3) . . ?
C10 Co1 C6 41.9(3) . . ?
C2 Co1 C8 129.1(4) . . ?
C9 Co1 C8 40.7(3) . . ?
C10 Co1 C8 68.2(3) . . ?
C6 Co1 C8 68.3(3) . . ?
C2 Co1 C1 41.0(3) . . ?
C9 Co1 C1 127.1(3) . . ?
C10 Co1 C1 105.8(3) . . ?
C6 Co1 C1 116.0(3) . . ?
C8 Co1 C1 166.4(3) . . ?
C2 Co1 C3 40.4(3) . . ?
C9 Co1 C3 117.3(4) . . ?
C10 Co1 C3 148.5(4) . . ?
C6 Co1 C3 168.9(4) . . ?
C8 Co1 C3 109.6(4) . . ?
C1 Co1 C3 68.7(3) . . ?
C2 Co1 C7 168.3(3) . . ?
C9 Co1 C7 67.9(3) . . ?
C10 Co1 C7 68.3(3) . . ?
C6 Co1 C7 40.1(3) . . ?
C8 Co1 C7 40.3(3) . . ?
C1 Co1 C7 150.5(3) . . ?
C3 Co1 C7 131.5(4) . . ?
C2 Co1 C4 68.6(3) . . ?
C9 Co1 C4 151.8(4) . . ?
C10 Co1 C4 167.9(4) . . ?
C6 Co1 C4 129.6(3) . . ?
C8 Co1 C4 119.5(3) . . ?
C1 Co1 C4 68.8(3) . . ?
C3 Co1 C4 41.1(3) . . ?
C7 Co1 C4 110.7(3) . . ?
C2 Co1 C5 68.6(3) . . ?
C9 Co1 C5 166.1(4) . . ?
C10 Co1 C5 128.7(4) . . ?
C6 Co1 C5 108.1(3) . . ?
C8 Co1 C5 152.1(3) . . ?
C1 Co1 C5 41.0(3) . . ?
C3 Co1 C5 68.4(3) . . ?
C7 Co1 C5 119.0(3) . . ?
C4 Co1 C5 40.3(3) . . ?
C11 N11 C12 118.7(7) . . ?
C13 O14 C14 118.0(6) . . ?
C2 C1 C5 107.2(8) . . ?
C2 C1 C11 123.5(7) . . ?
C5 C1 C11 129.2(8) . . ?
C2 C1 Co1 69.0(4) . . ?
C5 C1 Co1 70.3(4) . . ?
C11 C1 Co1 122.2(5) . . ?
C3 C2 C1 109.0(8) . . ?
C3 C2 Co1 70.6(5) . . ?
C1 C2 Co1 70.0(4) . . ?
C2 C3 C4 107.8(8) . . ?
C2 C3 Co1 69.0(5) . . ?
C4 C3 Co1 69.8(4) . . ?
C5 C4 C3 107.7(7) . . ?
C5 C4 Co1 70.0(4) . . ?
C3 C4 Co1 69.2(4) . . ?
C4 C5 C1 108.3(7) . . ?
C4 C5 Co1 69.6(4) . . ?
C1 C5 Co1 68.7(4) . . ?
C7 C6 C10 106.8(8) . . ?
C7 C6 Co1 70.4(5) . . ?
C10 C6 Co1 69.0(4) . . ?
C6 C7 C8 109.1(8) . . ?
C6 C7 Co1 69.5(5) . . ?
C8 C7 Co1 69.4(4) . . ?
C7 C8 C9 107.8(9) . . ?
C7 C8 Co1 70.3(5) . . ?
C9 C8 Co1 69.4(4) . . ?
C10 C9 C8 108.9(8) . . ?
C10 C9 Co1 70.1(5) . . ?
C8 C9 Co1 70.0(4) . . ?
C9 C10 C6 107.4(8) . . ?
C9 C10 Co1 69.8(5) . . ?
C6 C10 Co1 69.2(4) . . ?
O11 C11 N11 124.2(8) . . ?
O11 C11 C1 119.7(8) . . ?
N11 C11 C1 116.0(7) . . ?
N11 C12 C13 109.7(7) . . ?
N11 C12 C15 111.4(7) . . ?
C13 C12 C15 106.0(7) . . ?
O13 C13 O14 126.0(9) . . ?
O13 C13 C12 123.2(9) . . ?
O14 C13 C12 110.7(8) . . ?
C16 C15 C12 114.2(8) . . ?
C21 C16 C17 117.9(9) . . ?
C21 C16 C15 124.0(10) . . ?
C17 C16 C15 117.9(9) . . ?
C18 C17 C16 122.1(10) . . ?
C19 C18 C17 117.2(10) . . ?
C20 C19 C18 122.2(12) . . ?
C19 C20 C21 120.1(13) . . ?
C16 C21 C20 120.4(11) . . ?
C31 Co2 C27 40.2(3) . . ?
C31 Co2 C29 68.4(4) . . ?
C27 Co2 C29 67.6(4) . . ?
C31 Co2 C28 67.3(3) . . ?
C27 Co2 C28 39.2(3) . . ?
C29 Co2 C28 40.7(3) . . ?
C31 Co2 C30 40.6(4) . . ?
C27 Co2 C30 67.8(4) . . ?
C29 Co2 C30 41.2(3) . . ?
C28 Co2 C30 68.3(4) . . ?
C31 Co2 C22 120.5(4) . . ?
C27 Co2 C22 109.5(3) . . ?
C29 Co2 C22 163.7(4) . . ?
C28 Co2 C22 126.9(4) . . ?
C30 Co2 C22 154.2(4) . . ?
C31 Co2 C25 161.6(5) . . ?
C27 Co2 C25 156.6(4) . . ?
C29 Co2 C25 107.6(4) . . ?
C28 Co2 C25 122.2(3) . . ?
C30 Co2 C25 124.7(5) . . ?
C22 Co2 C25 68.4(4) . . ?
C31 Co2 C24 124.5(4) . . ?
C27 Co2 C24 162.2(4) . . ?
C29 Co2 C24 119.7(4) . . ?
C28 Co2 C24 156.0(4) . . ?
C30 Co2 C24 106.1(4) . . ?
C22 Co2 C24 68.2(3) . . ?
C25 Co2 C24 40.5(3) . . ?
C31 Co2 C23 107.7(3) . . ?
C27 Co2 C23 127.0(3) . . ?
C29 Co2 C23 154.0(4) . . ?
C28 Co2 C23 163.4(4) . . ?
C30 Co2 C23 119.0(4) . . ?
C22 Co2 C23 40.7(3) . . ?
C25 Co2 C23 67.6(3) . . ?
C24 Co2 C23 39.9(3) . . ?
C31 Co2 C26 156.7(5) . . ?
C27 Co2 C26 122.7(4) . . ?
C29 Co2 C26 125.4(4) . . ?
C28 Co2 C26 109.6(3) . . ?
C30 Co2 C26 162.0(5) . . ?
C22 Co2 C26 41.4(3) . . ?
C25 Co2 C26 40.1(3) . . ?
C24 Co2 C26 68.1(3) . . ?
C23 Co2 C26 68.3(3) . . ?
C32 N32 C33 119.5(7) . . ?
C34 O35 C35 114.7(7) . . ?
C23 C22 C26 107.1(8) . . ?
C23 C22 C32 130.3(7) . . ?
C26 C22 C32 122.6(8) . . ?
C23 C22 Co2 70.0(4) . . ?
C26 C22 Co2 70.1(5) . . ?
C32 C22 Co2 124.0(5) . . ?
C24 C23 C22 108.9(7) . . ?
C24 C23 Co2 70.0(4) . . ?
C22 C23 Co2 69.3(4) . . ?
C23 C24 C25 107.9(8) . . ?
C23 C24 Co2 70.1(4) . . ?
C25 C24 Co2 69.5(5) . . ?
C26 C25 C24 109.2(9) . . ?
C26 C25 Co2 70.7(5) . . ?
C24 C25 Co2 70.0(5) . . ?
C25 C26 C22 106.9(8) . . ?
C25 C26 Co2 69.2(5) . . ?
C22 C26 Co2 68.5(4) . . ?
C28 C27 C31 109.4(9) . . ?
C28 C27 Co2 70.6(5) . . ?
C31 C27 Co2 69.8(5) . . ?
C27 C28 C29 108.7(8) . . ?
C27 C28 Co2 70.2(4) . . ?
C29 C28 Co2 69.5(5) . . ?
C28 C29 C30 106.8(9) . . ?
C28 C29 Co2 69.8(5) . . ?
C30 C29 Co2 69.6(5) . . ?
C31 C30 C29 106.9(9) . . ?
C31 C30 Co2 69.4(5) . . ?
C29 C30 Co2 69.2(5) . . ?
C27 C31 C30 108.1(9) . . ?
C27 C31 Co2 70.0(5) . . ?
C30 C31 Co2 70.0(5) . . ?
O32 C32 N32 121.4(9) . . ?
O32 C32 C22 120.4(8) . . ?
N32 C32 C22 118.1(7) . . ?
N32 C33 C36 112.0(7) . . ?
N32 C33 C34 112.0(8) . . ?
C36 C33 C34 107.3(8) . . ?
O34 C34 O35 125.4(10) . . ?
O34 C34 C33 119.4(10) . . ?
O35 C34 C33 115.0(9) . . ?
C33 C36 C37 111.7(8) . . ?
C38 C37 C42 117.0(9) . . ?
C38 C37 C36 118.9(10) . . ?
C42 C37 C36 124.1(8) . . ?
C39 C38 C37 123.6(9) . . ?
C38 C39 C40 118.4(9) . . ?
C41 C40 C39 120.8(9) . . ?
C40 C41 C42 119.9(9) . . ?
C41 C42 C37 120.3(8) . . ?
C81 B1 C71 114.6(7) . . ?
C81 B1 C61 112.7(6) . . ?
C71 B1 C61 104.2(5) . . ?
C81 B1 C51 103.0(5) . . ?
C71 B1 C51 111.4(6) . . ?
C61 B1 C51 111.1(7) . . ?
C52 C51 C56 116.4(8) . . ?
C52 C51 B1 121.6(7) . . ?
C56 C51 B1 121.5(7) . . ?
C53 C52 C51 120.7(9) . . ?
C54 C53 C52 122.4(9) . . ?
C53 C54 C55 117.7(7) . . ?
C56 C55 C54 119.6(8) . . ?
C55 C56 C51 123.1(9) . . ?
C62 C61 C66 114.8(6) . . ?
C62 C61 B1 124.4(8) . . ?
C66 C61 B1 120.5(7) . . ?
C61 C62 C63 122.7(8) . . ?
C64 C63 C62 120.4(8) . . ?
C65 C64 C63 119.3(7) . . ?
C64 C65 C66 119.9(8) . . ?
C65 C66 C61 122.8(8) . . ?
C76 C71 C72 114.7(7) . . ?
C76 C71 B1 124.4(8) . . ?
C72 C71 B1 120.5(7) . . ?
C73 C72 C71 121.9(8) . . ?
C74 C73 C72 120.9(8) . . ?
C75 C74 C73 118.1(8) . . ?
C74 C75 C76 121.3(8) . . ?
C75 C76 C71 123.1(8) . . ?
C86 C81 C82 115.0(7) . . ?
C86 C81 B1 122.5(8) . . ?
C82 C81 B1 122.4(7) . . ?
C83 C82 C81 122.7(8) . . ?
C84 C83 C82 120.3(8) . . ?
C85 C84 C83 120.9(8) . . ?
C84 C85 C86 118.2(9) . . ?
C81 C86 C85 122.9(8) . . ?
C91 B2 C111 105.2(5) . . ?
C91 B2 C121 112.6(7) . . ?
C111 B2 C121 111.5(7) . . ?
C91 B2 C101 112.9(7) . . ?
C111 B2 C101 111.4(7) . . ?
C121 B2 C101 103.5(5) . . ?
C92 C91 C96 114.2(6) . . ?
C92 C91 B2 122.7(8) . . ?
C96 C91 B2 123.0(8) . . ?
C93 C92 C91 123.3(8) . . ?
C94 C93 C92 121.3(8) . . ?
C93 C94 C95 118.6(7) . . ?
C96 C95 C94 119.4(8) . . ?
C95 C96 C91 123.1(8) . . ?
C106 C101 C102 117.7(8) . . ?
C106 C101 B2 122.4(8) . . ?
C102 C101 B2 119.6(8) . . ?
C101 C102 C103 120.4(9) . . ?
C104 C103 C102 120.2(9) . . ?
C103 C104 C105 120.4(9) . . ?
C104 C105 C106 119.8(9) . . ?
C101 C106 C105 121.4(9) . . ?
C116 C111 C112 114.0(7) . . ?
C116 C111 B2 124.1(8) . . ?
C112 C111 B2 121.9(9) . . ?
C113 C112 C111 123.1(8) . . ?
C112 C113 C114 120.8(8) . . ?
C115 C114 C113 119.1(7) . . ?
C114 C115 C116 119.7(8) . . ?
C115 C116 C111 123.2(8) . . ?
C126 C121 C122 114.4(8) . . ?
C126 C121 B2 124.3(7) . . ?
C122 C121 B2 120.7(7) . . ?
C123 C122 C121 123.6(9) . . ?
C122 C123 C124 120.1(9) . . ?
C125 C124 C123 118.8(8) . . ?
C124 C125 C126 120.4(9) . . ?
C121 C126 C125 122.6(9) . . ?
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
Co1 C2 2.014(8) . ?
Co1 C9 2.016(7) . ?
Co1 C10 2.020(8) . ?
Co1 C6 2.022(8) . ?
Co1 C8 2.023(8) . ?
Co1 C1 2.027(7) . ?
Co1 C3 2.034(8) . ?
Co1 C7 2.034(7) . ?
Co1 C4 2.042(7) . ?
Co1 C5 2.047(7) . ?
N11 C11 1.337(9) . ?
N11 C12 1.445(9) . ?
O11 C11 1.246(8) . ?
O13 C13 1.198(9) . ?
O14 C13 1.325(10) . ?
O14 C14 1.456(8) . ?
C1 C2 1.417(10) . ?
C1 C5 1.426(10) . ?
C1 C11 1.504(11) . ?
C2 C3 1.399(10) . ?
C3 C4 1.430(10) . ?
C4 C5 1.410(10) . ?
C6 C7 1.391(11) . ?
C6 C10 1.444(10) . ?
C7 C8 1.396(10) . ?
C8 C9 1.404(10) . ?
C9 C10 1.382(11) . ?
C12 C13 1.532(11) . ?
C12 C15 1.535(10) . ?
C15 C16 1.494(11) . ?
C16 C21 1.353(12) . ?
C16 C17 1.424(13) . ?
C17 C18 1.402(11) . ?
C18 C19 1.383(13) . ?
C19 C20 1.351(15) . ?
C20 C21 1.428(12) . ?
Co2 C31 2.012(8) . ?
Co2 C27 2.014(8) . ?
Co2 C29 2.015(8) . ?
Co2 C28 2.020(7) . ?
Co2 C30 2.020(9) . ?
Co2 C22 2.029(8) . ?
Co2 C25 2.031(8) . ?
Co2 C24 2.037(7) . ?
Co2 C23 2.038(7) . ?
Co2 C26 2.050(7) . ?
N32 C32 1.347(9) . ?
N32 C33 1.441(9) . ?
O32 C32 1.232(8) . ?
O34 C34 1.215(10) . ?
O35 C34 1.329(11) . ?
O35 C35 1.470(8) . ?
C22 C23 1.413(10) . ?
C22 C26 1.441(10) . ?
C22 C32 1.468(11) . ?
C23 C24 1.390(10) . ?
C24 C25 1.409(11) . ?
C25 C26 1.398(12) . ?
C27 C28 1.352(10) . ?
C27 C31 1.383(11) . ?
C28 C29 1.404(12) . ?
C29 C30 1.419(12) . ?
C30 C31 1.397(13) . ?
C33 C36 1.494(10) . ?
C33 C34 1.529(12) . ?
C36 C37 1.528(12) . ?
C37 C38 1.387(11) . ?
C37 C42 1.412(13) . ?
C38 C39 1.367(11) . ?
C39 C40 1.392(11) . ?
C40 C41 1.379(11) . ?
C41 C42 1.397(11) . ?
B1 C81 1.611(10) . ?
B1 C71 1.629(10) . ?
B1 C61 1.651(9) . ?
B1 C51 1.665(11) . ?
C51 C52 1.399(10) . ?
C51 C56 1.401(11) . ?
C52 C53 1.389(10) . ?
C53 C54 1.377(11) . ?
C54 C55 1.411(11) . ?
C55 C56 1.379(10) . ?
C61 C62 1.378(10) . ?
C61 C66 1.440(10) . ?
C62 C63 1.399(10) . ?
C63 C64 1.386(10) . ?
C64 C65 1.374(9) . ?
C65 C66 1.382(10) . ?
C71 C76 1.393(10) . ?
C71 C72 1.433(10) . ?
C72 C73 1.390(10) . ?
C73 C74 1.386(10) . ?
C74 C75 1.379(10) . ?
C75 C76 1.384(10) . ?
C81 C86 1.386(11) . ?
C81 C82 1.417(10) . ?
C82 C83 1.382(9) . ?
C83 C84 1.368(10) . ?
C84 C85 1.367(11) . ?
C85 C86 1.438(10) . ?
B2 C91 1.633(10) . ?
B2 C111 1.652(10) . ?
B2 C121 1.654(11) . ?
B2 C101 1.655(11) . ?
C91 C92 1.399(11) . ?
C91 C96 1.414(10) . ?
C92 C93 1.378(10) . ?
C93 C94 1.360(10) . ?
C94 C95 1.404(10) . ?
C95 C96 1.389(10) . ?
C101 C106 1.391(11) . ?
C101 C102 1.398(11) . ?
C102 C103 1.404(10) . ?
C103 C104 1.368(11) . ?
C104 C105 1.371(12) . ?
C105 C106 1.394(11) . ?
C111 C116 1.411(11) . ?
C111 C112 1.414(11) . ?
C112 C113 1.375(10) . ?
C113 C114 1.383(10) . ?
C114 C115 1.374(10) . ?
C115 C116 1.399(10) . ?
C121 C126 1.383(11) . ?
C121 C122 1.408(10) . ?
C122 C123 1.377(9) . ?
C123 C124 1.379(11) . ?
C124 C125 1.365(11) . ?
C125 C126 1.412(10) . ?
