#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003538.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_7003538
loop_
_publ_author_name
'Chaudhuri, Phalguni'
'Wagner, Rita'
'Pieper, Ulrich'
'Biswas, Biplab'
'Weyhermüller, Thomas'
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_sum            'C84 H123 Co N3 O3'
_chemical_formula_weight         1281.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.77(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1355(4)
_cell_length_b                   14.5516(4)
_cell_length_c                   34.0664(8)
_cell_measurement_temperature    100(2)
_cell_volume                     7925.3(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '2014 images at 0.5 deg. inω and 20 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            86147
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         18094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+5.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                14435
_reflns_number_total             18094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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^)+(0.0267P)^2^+5.4393P] 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^)+(0.0267P)^2^+5.4393P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7925.3(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003538
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.742157(13) 0.773696(15) 0.094718(7) 0.01268(6) Uani 1 d . . .
O1 O 0.63937(7) 0.77098(8) 0.11503(3) 0.0148(2) Uani 1 d . . .
C1 C 0.63107(10) 0.69913(11) 0.13688(5) 0.0149(3) Uani 1 d . . .
C2 C 0.55751(10) 0.68073(12) 0.15435(5) 0.0186(4) Uani 1 d . . .
C3 C 0.55978(11) 0.60572(12) 0.17904(5) 0.0214(4) Uani 1 d . . .
H3 H 0.5112 0.5924 0.1909 0.026 Uiso 1 calc R . .
C4 C 0.63056(11) 0.54654(12) 0.18793(5) 0.0190(4) Uani 1 d . . .
C5 C 0.69970(10) 0.56240(11) 0.16967(5) 0.0171(3) Uani 1 d . . .
H5 H 0.7471 0.5234 0.1749 0.021 Uiso 1 calc R . .
C6 C 0.70074(10) 0.63681(11) 0.14302(5) 0.0151(3) Uani 1 d . . .
N7 N 0.76301(8) 0.65926(9) 0.12221(4) 0.0141(3) Uani 1 d . . .
C8 C 0.84002(10) 0.60896(11) 0.12857(5) 0.0157(3) Uani 1 d . . .
C9 C 0.90736(10) 0.64700(12) 0.15315(5) 0.0181(3) Uani 1 d . . .
H9 H 0.9019 0.7058 0.1646 0.022 Uiso 1 calc R . .
C10 C 0.98256(10) 0.59947(12) 0.16096(5) 0.0200(4) Uani 1 d . . .
C11 C 0.98769(10) 0.51303(12) 0.14385(5) 0.0210(4) Uani 1 d . . .
H11 H 1.0390 0.4803 0.1487 0.025 Uiso 1 calc R . .
C12 C 0.92095(11) 0.47255(12) 0.11994(5) 0.0184(4) Uani 1 d . . .
C13 C 0.84657(10) 0.52286(11) 0.11199(5) 0.0169(3) Uani 1 d . . .
H13 H 0.8004 0.4978 0.0951 0.020 Uiso 1 calc R . .
C14 C 0.48159(11) 0.74460(13) 0.14539(6) 0.0257(4) Uani 1 d . . .
C15 C 0.50533(13) 0.84170(14) 0.16024(6) 0.0313(5) Uani 1 d . . .
H15A H 0.5499 0.8656 0.1462 0.047 Uiso 1 calc R . .
H15B H 0.5249 0.8397 0.1887 0.047 Uiso 1 calc R . .
H15C H 0.4563 0.8819 0.1553 0.047 Uiso 1 calc R . .
C16 C 0.45277(12) 0.74624(15) 0.10058(6) 0.0311(5) Uani 1 d . . .
H16A H 0.4975 0.7714 0.0870 0.047 Uiso 1 calc R . .
H16B H 0.4028 0.7848 0.0950 0.047 Uiso 1 calc R . .
H16C H 0.4396 0.6836 0.0912 0.047 Uiso 1 calc R . .
C17 C 0.40826(13) 0.71136(17) 0.16596(8) 0.0489(7) Uani 1 d . . .
H17A H 0.3604 0.7525 0.1592 0.073 Uiso 1 calc R . .
H17B H 0.4248 0.7115 0.1947 0.073 Uiso 1 calc R . .
H17C H 0.3927 0.6489 0.1571 0.073 Uiso 1 calc R . .
C18 C 0.62478(11) 0.46579(12) 0.21631(6) 0.0235(4) Uani 1 d . . .
C19 C 0.59439(16) 0.49890(15) 0.25474(7) 0.0416(6) Uani 1 d . . .
H19A H 0.5931 0.4469 0.2729 0.062 Uiso 1 calc R . .
H19B H 0.5381 0.5248 0.2486 0.062 Uiso 1 calc R . .
H19C H 0.6326 0.5461 0.2672 0.062 Uiso 1 calc R . .
C20 C 0.70959(12) 0.41903(13) 0.22736(6) 0.0256(4) Uani 1 d . . .
H20A H 0.7286 0.3936 0.2035 0.038 Uiso 1 calc R . .
H20B H 0.7042 0.3694 0.2463 0.038 Uiso 1 calc R . .
H20C H 0.7504 0.4642 0.2394 0.038 Uiso 1 calc R . .
C21 C 0.56293(12) 0.39509(14) 0.19569(7) 0.0351(5) Uani 1 d . . .
H21A H 0.5837 0.3723 0.1718 0.053 Uiso 1 calc R . .
H21B H 0.5083 0.4242 0.1884 0.053 Uiso 1 calc R . .
H21C H 0.5574 0.3437 0.2137 0.053 Uiso 1 calc R . .
C22 C 1.05841(11) 0.63992(13) 0.18725(6) 0.0262(4) Uani 1 d . . .
C23 C 1.09895(13) 0.56664(15) 0.21592(6) 0.0335(5) Uani 1 d . . .
H23A H 1.1228 0.5181 0.2009 0.050 Uiso 1 calc R . .
H23B H 1.0566 0.5401 0.2307 0.050 Uiso 1 calc R . .
H23C H 1.1434 0.5948 0.2345 0.050 Uiso 1 calc R . .
C24 C 1.12154(14) 0.6726(2) 0.16086(8) 0.0506(7) Uani 1 d . . .
H24A H 1.1703 0.6988 0.1773 0.076 Uiso 1 calc R . .
H24B H 1.0957 0.7195 0.1425 0.076 Uiso 1 calc R . .
H24C H 1.1392 0.6204 0.1458 0.076 Uiso 1 calc R . .
C25 C 1.03461(14) 0.72094(16) 0.21208(8) 0.0467(6) Uani 1 d . . .
H25A H 0.9920 0.7013 0.2282 0.070 Uiso 1 calc R . .
H25B H 1.0124 0.7710 0.1945 0.070 Uiso 1 calc R . .
H25C H 1.0842 0.7424 0.2294 0.070 Uiso 1 calc R . .
C26 C 0.92567(11) 0.37335(12) 0.10528(6) 0.0216(4) Uani 1 d . . .
C27 C 1.01529(12) 0.33575(13) 0.11059(7) 0.0292(4) Uani 1 d . . .
H27A H 1.0158 0.2751 0.0982 0.044 Uiso 1 calc R . .
H27B H 1.0359 0.3305 0.1389 0.044 Uiso 1 calc R . .
H27C H 1.0514 0.3777 0.0981 0.044 Uiso 1 calc R . .
C28 C 0.87331(12) 0.31287(13) 0.12953(6) 0.0283(4) Uani 1 d . . .
H28A H 0.8152 0.3342 0.1257 0.042 Uiso 1 calc R . .
H28B H 0.8959 0.3168 0.1577 0.042 Uiso 1 calc R . .
H28C H 0.8754 0.2489 0.1207 0.042 Uiso 1 calc R . .
C29 C 0.89117(15) 0.36645(14) 0.06135(6) 0.0365(5) Uani 1 d . . .
H29A H 0.9261 0.4030 0.0458 0.055 Uiso 1 calc R . .
H29B H 0.8337 0.3899 0.0571 0.055 Uiso 1 calc R . .
H29C H 0.8916 0.3021 0.0529 0.055 Uiso 1 calc R . .
O31 O 0.84330(7) 0.77546(8) 0.07332(3) 0.0159(2) Uani 1 d . . .
C31 C 0.89811(10) 0.83044(11) 0.09256(5) 0.0151(3) Uani 1 d . . .
C32 C 0.97526(10) 0.85303(11) 0.07910(5) 0.0176(3) Uani 1 d . . .
C33 C 1.02751(11) 0.91084(12) 0.10292(5) 0.0206(4) Uani 1 d . . .
H33 H 1.0789 0.9279 0.0942 0.025 Uiso 1 calc R . .
C34 C 1.00974(11) 0.94696(12) 0.13989(5) 0.0192(4) Uani 1 d . . .
C35 C 0.93507(10) 0.92611(11) 0.15223(5) 0.0180(3) Uani 1 d . . .
H35 H 0.9217 0.9501 0.1765 0.022 Uiso 1 calc R . .
C36 C 0.87747(10) 0.86861(11) 0.12879(5) 0.0154(3) Uani 1 d . . .
N37 N 0.80296(8) 0.84023(9) 0.13769(4) 0.0146(3) Uani 1 d . . .
C38 C 0.76879(10) 0.87728(11) 0.17056(5) 0.0149(3) Uani 1 d . . .
C39 C 0.76242(10) 0.82193(12) 0.20321(5) 0.0172(3) Uani 1 d . . .
H39 H 0.7810 0.7600 0.2034 0.021 Uiso 1 calc R . .
C40 C 0.72883(11) 0.85704(12) 0.23565(5) 0.0185(4) Uani 1 d . . .
C41 C 0.70165(10) 0.94823(12) 0.23389(5) 0.0186(4) Uani 1 d . . .
H41 H 0.6785 0.9727 0.2559 0.022 Uiso 1 calc R . .
C42 C 0.70699(10) 1.00475(11) 0.20148(5) 0.0163(3) Uani 1 d . . .
C43 C 0.74092(10) 0.96755(11) 0.16938(5) 0.0163(3) Uani 1 d . . .
H43 H 0.7449 1.0042 0.1466 0.020 Uiso 1 calc R . .
C44 C 0.99581(11) 0.81407(13) 0.03977(5) 0.0223(4) Uani 1 d . . .
C45 C 0.99419(12) 0.70827(13) 0.04109(6) 0.0259(4) Uani 1 d . . .
H45A H 1.0335 0.6866 0.0637 0.039 Uiso 1 calc R . .
H45B H 1.0105 0.6836 0.0165 0.039 Uiso 1 calc R . .
H45C H 0.9376 0.6873 0.0440 0.039 Uiso 1 calc R . .
C46 C 0.93142(13) 0.84901(15) 0.00576(6) 0.0314(5) Uani 1 d . . .
H46A H 0.8753 0.8294 0.0102 0.047 Uiso 1 calc R . .
H46B H 0.9443 0.8237 -0.0194 0.047 Uiso 1 calc R . .
H46C H 0.9335 0.9163 0.0048 0.047 Uiso 1 calc R . .
C47 C 1.08301(12) 0.84390(14) 0.03168(6) 0.0313(5) Uani 1 d . . .
H47A H 1.0852 0.9111 0.0301 0.047 Uiso 1 calc R . .
H47B H 1.0946 0.8173 0.0066 0.047 Uiso 1 calc R . .
H47C H 1.1250 0.8224 0.0532 0.047 Uiso 1 calc R . .
C48 C 1.07380(11) 1.01051(13) 0.16322(6) 0.0240(4) Uani 1 d . . .
C49 C 1.07097(12) 1.10256(13) 0.14106(7) 0.0308(5) Uani 1 d . . .
H49A H 1.0831 1.0923 0.1140 0.046 Uiso 1 calc R . .
H49B H 1.1128 1.1444 0.1548 0.046 Uiso 1 calc R . .
H49C H 1.0152 1.1298 0.1402 0.046 Uiso 1 calc R . .
C50 C 1.05346(13) 1.02749(16) 0.20524(6) 0.0365(5) Uani 1 d . . .
H50A H 0.9990 1.0580 0.2039 0.055 Uiso 1 calc R . .
H50B H 1.0967 1.0667 0.2196 0.055 Uiso 1 calc R . .
H50C H 1.0516 0.9687 0.2191 0.055 Uiso 1 calc R . .
C51 C 1.16171(12) 0.96888(14) 0.16662(7) 0.0308(5) Uani 1 d . . .
H51A H 1.1621 0.9092 0.1800 0.046 Uiso 1 calc R . .
H51B H 1.2017 1.0102 0.1820 0.046 Uiso 1 calc R . .
H51C H 1.1776 0.9606 0.1401 0.046 Uiso 1 calc R . .
C52 C 0.71918(12) 0.79792(12) 0.27190(5) 0.0230(4) Uani 1 d . . .
C53 C 0.62600(13) 0.77700(16) 0.27158(7) 0.0375(5) Uani 1 d . . .
H53A H 0.5952 0.8347 0.2731 0.056 Uiso 1 calc R . .
H53B H 0.6186 0.7383 0.2944 0.056 Uiso 1 calc R . .
H53C H 0.6046 0.7446 0.2471 0.056 Uiso 1 calc R . .
C54 C 0.76541(14) 0.70638(14) 0.27108(6) 0.0353(5) Uani 1 d . . .
H54A H 0.7421 0.6714 0.2476 0.053 Uiso 1 calc R . .
H54B H 0.7588 0.6711 0.2950 0.053 Uiso 1 calc R . .
H54C H 0.8249 0.7180 0.2702 0.053 Uiso 1 calc R . .
C55 C 0.75313(18) 0.84836(16) 0.30993(6) 0.0462(6) Uani 1 d . . .
H55A H 0.8123 0.8630 0.3096 0.069 Uiso 1 calc R . .
H55B H 0.7473 0.8092 0.3328 0.069 Uiso 1 calc R . .
H55C H 0.7216 0.9053 0.3118 0.069 Uiso 1 calc R . .
C56 C 0.67387(11) 1.10341(12) 0.19912(5) 0.0205(4) Uani 1 d . . .
C57 C 0.73634(14) 1.16787(13) 0.18290(7) 0.0336(5) Uani 1 d . . .
H57A H 0.7440 1.1486 0.1561 0.050 Uiso 1 calc R . .
H57B H 0.7901 1.1653 0.2001 0.050 Uiso 1 calc R . .
H57C H 0.7148 1.2309 0.1822 0.050 Uiso 1 calc R . .
C58 C 0.65731(13) 1.13945(13) 0.23944(6) 0.0265(4) Uani 1 d . . .
H58A H 0.6391 1.2037 0.2368 0.040 Uiso 1 calc R . .
H58B H 0.7087 1.1354 0.2583 0.040 Uiso 1 calc R . .
H58C H 0.6135 1.1024 0.2490 0.040 Uiso 1 calc R . .
C59 C 0.59114(13) 1.10443(15) 0.17118(6) 0.0331(5) Uani 1 d . . .
H59A H 0.5509 1.0638 0.1816 0.050 Uiso 1 calc R . .
H59B H 0.6007 1.0830 0.1449 0.050 Uiso 1 calc R . .
H59C H 0.5689 1.1672 0.1691 0.050 Uiso 1 calc R . .
O61 O 0.71458(7) 0.89065(8) 0.07262(3) 0.0156(2) Uani 1 d . . .
C61 C 0.69535(10) 0.88804(11) 0.03444(5) 0.0152(3) Uani 1 d . . .
C62 C 0.68654(11) 0.96849(11) 0.01058(5) 0.0179(3) Uani 1 d . . .
C63 C 0.66845(11) 0.95621(11) -0.02960(5) 0.0187(4) Uani 1 d . . .
H63 H 0.6636 1.0093 -0.0460 0.022 Uiso 1 calc R . .
C64 C 0.65644(10) 0.86877(11) -0.04825(5) 0.0164(3) Uani 1 d . . .
C65 C 0.66235(10) 0.79144(11) -0.02511(5) 0.0153(3) Uani 1 d . . .
H65 H 0.6521 0.7328 -0.0370 0.018 Uiso 1 calc R . .
C66 C 0.68365(10) 0.79855(11) 0.01653(5) 0.0142(3) Uani 1 d . . .
N67 N 0.69337(8) 0.72939(9) 0.04305(4) 0.0143(3) Uani 1 d . . .
C68 C 0.69130(10) 0.63639(11) 0.03073(5) 0.0150(3) Uani 1 d . . .
C69 C 0.73872(10) 0.60546(11) 0.00239(5) 0.0164(3) Uani 1 d . . .
H69 H 0.7750 0.6469 -0.0085 0.020 Uiso 1 calc R . .
C70 C 0.73377(10) 0.51400(11) -0.01036(5) 0.0169(3) Uani 1 d . . .
C71 C 0.68237(10) 0.45459(11) 0.00764(5) 0.0185(4) Uani 1 d . . .
H71 H 0.6793 0.3920 -0.0003 0.022 Uiso 1 calc R . .
C72 C 0.63526(10) 0.48360(11) 0.03694(5) 0.0163(3) Uani 1 d . . .
C73 C 0.64028(10) 0.57518(11) 0.04831(5) 0.0160(3) Uani 1 d . . .
H73 H 0.6089 0.5966 0.0682 0.019 Uiso 1 calc R . .
C74 C 0.69672(13) 1.06360(12) 0.03006(5) 0.0240(4) Uani 1 d . . .
C75 C 0.62889(14) 1.07644(13) 0.05711(6) 0.0326(5) Uani 1 d . . .
H75A H 0.5736 1.0745 0.0412 0.049 Uiso 1 calc R . .
H75B H 0.6366 1.1359 0.0706 0.049 Uiso 1 calc R . .
H75C H 0.6331 1.0271 0.0768 0.049 Uiso 1 calc R . .
C76 C 0.78403(13) 1.07310(13) 0.05407(6) 0.0313(5) Uani 1 d . . .
H76A H 0.7917 1.0253 0.0745 0.047 Uiso 1 calc R . .
H76B H 0.7893 1.1338 0.0666 0.047 Uiso 1 calc R . .
H76C H 0.8267 1.0663 0.0364 0.047 Uiso 1 calc R . .
C77 C 0.68732(15) 1.14094(13) -0.00090(6) 0.0329(5) Uani 1 d . . .
H77A H 0.7290 1.1329 -0.0190 0.049 Uiso 1 calc R . .
H77B H 0.6959 1.2005 0.0125 0.049 Uiso 1 calc R . .
H77C H 0.6311 1.1388 -0.0159 0.049 Uiso 1 calc R . .
C78 C 0.64486(11) 0.86157(12) -0.09346(5) 0.0193(4) Uani 1 d . . .
C79 C 0.58862(13) 0.78079(13) -0.10820(6) 0.0274(4) Uani 1 d . . .
H79A H 0.5340 0.7880 -0.0990 0.041 Uiso 1 calc R . .
H79B H 0.6145 0.7233 -0.0978 0.041 Uiso 1 calc R . .
H79C H 0.5813 0.7793 -0.1372 0.041 Uiso 1 calc R . .
C80 C 0.73184(13) 0.84697(16) -0.10583(6) 0.0353(5) Uani 1 d . . .
H80A H 0.7274 0.8458 -0.1348 0.053 Uiso 1 calc R . .
H80B H 0.7549 0.7884 -0.0951 0.053 Uiso 1 calc R . .
H80C H 0.7689 0.8973 -0.0955 0.053 Uiso 1 calc R . .
C81 C 0.60690(14) 0.94879(14) -0.11355(6) 0.0332(5) Uani 1 d . . .
H81A H 0.5544 0.9632 -0.1034 0.050 Uiso 1 calc R . .
H81B H 0.5959 0.9390 -0.1422 0.050 Uiso 1 calc R . .
H81C H 0.6461 1.0000 -0.1078 0.050 Uiso 1 calc R . .
C82 C 0.78090(11) 0.48396(12) -0.04437(5) 0.0210(4) Uani 1 d . . .
C83 C 0.77710(12) 0.37976(13) -0.05093(6) 0.0283(4) Uani 1 d . . .
H83A H 0.8024 0.3485 -0.0268 0.042 Uiso 1 calc R . .
H83B H 0.8078 0.3637 -0.0729 0.042 Uiso 1 calc R . .
H83C H 0.7186 0.3605 -0.0573 0.042 Uiso 1 calc R . .
C84 C 0.87313(11) 0.51239(13) -0.03613(6) 0.0266(4) Uani 1 d . . .
H84A H 0.8770 0.5794 -0.0339 0.040 Uiso 1 calc R . .
H84B H 0.9024 0.4917 -0.0579 0.040 Uiso 1 calc R . .
H84C H 0.8989 0.4842 -0.0113 0.040 Uiso 1 calc R . .
C85 C 0.74073(14) 0.53138(15) -0.08256(6) 0.0347(5) Uani 1 d . . .
H85A H 0.6820 0.5127 -0.0884 0.052 Uiso 1 calc R . .
H85B H 0.7707 0.5135 -0.1046 0.052 Uiso 1 calc R . .
H85C H 0.7439 0.5982 -0.0791 0.052 Uiso 1 calc R . .
C86 C 0.58108(10) 0.41438(11) 0.05618(5) 0.0197(4) Uani 1 d . . .
C87 C 0.51682(12) 0.46268(13) 0.07826(7) 0.0312(5) Uani 1 d . . .
H87A H 0.4817 0.5030 0.0599 0.047 Uiso 1 calc R . .
H87B H 0.5460 0.4993 0.1000 0.047 Uiso 1 calc R . .
H87C H 0.4816 0.4166 0.0890 0.047 Uiso 1 calc R . .
C88 C 0.53424(12) 0.35085(13) 0.02495(6) 0.0284(4) Uani 1 d . . .
H88A H 0.5746 0.3164 0.0117 0.043 Uiso 1 calc R . .
H88B H 0.4984 0.3876 0.0054 0.043 Uiso 1 calc R . .
H88C H 0.4997 0.3078 0.0378 0.043 Uiso 1 calc R . .
C89 C 0.63892(11) 0.35658(12) 0.08596(6) 0.0230(4) Uani 1 d . . .
H89A H 0.6057 0.3111 0.0982 0.034 Uiso 1 calc R . .
H89B H 0.6678 0.3967 0.1065 0.034 Uiso 1 calc R . .
H89C H 0.6802 0.3250 0.0722 0.034 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'
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
O31 Co1 O1 178.65(5) . . ?
O31 Co1 O61 90.19(5) . . ?
O1 Co1 O61 89.64(5) . . ?
O31 Co1 N37 84.68(5) . . ?
O1 Co1 N37 96.64(5) . . ?
O61 Co1 N37 85.28(5) . . ?
O31 Co1 N7 95.58(5) . . ?
O1 Co1 N7 84.69(5) . . ?
O61 Co1 N7 173.17(5) . . ?
N37 Co1 N7 91.59(6) . . ?
O31 Co1 N67 85.39(5) . . ?
O1 Co1 N67 93.26(5) . . ?
O61 Co1 N67 83.86(5) . . ?
N37 Co1 N67 165.24(6) . . ?
N7 Co1 N67 100.22(6) . . ?
C1 O1 Co1 113.04(10) . . ?
O1 C1 C2 123.14(14) . . ?
O1 C1 C6 116.83(14) . . ?
C2 C1 C6 120.03(14) . . ?
C3 C2 C1 116.76(15) . . ?
C3 C2 C14 123.83(15) . . ?
C1 C2 C14 119.41(15) . . ?
C2 C3 C4 124.20(16) . . ?
C5 C4 C3 118.62(15) . . ?
C5 C4 C18 122.62(15) . . ?
C3 C4 C18 118.72(15) . . ?
C4 C5 C6 120.14(15) . . ?
N7 C6 C5 126.75(15) . . ?
N7 C6 C1 113.27(14) . . ?
C5 C6 C1 119.96(15) . . ?
C6 N7 C8 119.35(13) . . ?
C6 N7 Co1 111.95(10) . . ?
C8 N7 Co1 127.49(11) . . ?
C13 C8 C9 120.56(15) . . ?
C13 C8 N7 120.87(15) . . ?
C9 C8 N7 118.53(15) . . ?
C10 C9 C8 120.44(16) . . ?
C9 C10 C11 117.93(16) . . ?
C9 C10 C22 121.86(16) . . ?
C11 C10 C22 120.20(15) . . ?
C12 C11 C10 122.85(16) . . ?
C11 C12 C13 117.87(16) . . ?
C11 C12 C26 121.42(15) . . ?
C13 C12 C26 120.54(16) . . ?
C8 C13 C12 120.31(16) . . ?
C15 C14 C17 108.30(17) . . ?
C15 C14 C16 110.05(16) . . ?
C17 C14 C16 108.11(17) . . ?
C15 C14 C2 109.60(16) . . ?
C17 C14 C2 111.26(15) . . ?
C16 C14 C2 109.49(16) . . ?
C20 C18 C4 111.58(14) . . ?
C20 C18 C21 108.61(16) . . ?
C4 C18 C21 108.44(15) . . ?
C20 C18 C19 107.93(17) . . ?
C4 C18 C19 110.54(15) . . ?
C21 C18 C19 109.71(17) . . ?
C24 C22 C25 108.91(19) . . ?
C24 C22 C23 109.36(17) . . ?
C25 C22 C23 107.55(17) . . ?
C24 C22 C10 108.64(17) . . ?
C25 C22 C10 112.24(16) . . ?
C23 C22 C10 110.09(15) . . ?
C29 C26 C12 110.70(15) . . ?
C29 C26 C27 107.75(16) . . ?
C12 C26 C27 112.65(15) . . ?
C29 C26 C28 109.58(17) . . ?
C12 C26 C28 108.02(15) . . ?
C27 C26 C28 108.09(15) . . ?
C31 O31 Co1 112.35(10) . . ?
O31 C31 C32 122.98(15) . . ?
O31 C31 C36 116.78(14) . . ?
C32 C31 C36 120.25(15) . . ?
C33 C32 C31 116.39(15) . . ?
C33 C32 C44 123.68(15) . . ?
C31 C32 C44 119.93(15) . . ?
C32 C33 C34 124.39(16) . . ?
C35 C34 C33 118.75(16) . . ?
C35 C34 C48 122.59(16) . . ?
C33 C34 C48 118.62(15) . . ?
C34 C35 C36 119.90(16) . . ?
N37 C36 C35 126.43(15) . . ?
N37 C36 C31 113.23(14) . . ?
C35 C36 C31 120.26(15) . . ?
C36 N37 C38 121.06(14) . . ?
C36 N37 Co1 111.40(11) . . ?
C38 N37 Co1 125.63(10) . . ?
C43 C38 C39 120.91(15) . . ?
C43 C38 N37 119.72(15) . . ?
C39 C38 N37 119.36(15) . . ?
C38 C39 C40 120.14(16) . . ?
C39 C40 C41 117.93(16) . . ?
C39 C40 C52 121.83(15) . . ?
C41 C40 C52 120.22(15) . . ?
C42 C41 C40 122.96(16) . . ?
C41 C42 C43 117.77(15) . . ?
C41 C42 C56 122.59(15) . . ?
C43 C42 C56 119.58(15) . . ?
C38 C43 C42 120.28(15) . . ?
C32 C44 C47 111.40(15) . . ?
C32 C44 C46 109.47(15) . . ?
C47 C44 C46 108.35(16) . . ?
C32 C44 C45 109.73(15) . . ?
C47 C44 C45 107.93(15) . . ?
C46 C44 C45 109.92(16) . . ?
C34 C48 C50 111.63(15) . . ?
C34 C48 C51 110.75(15) . . ?
C50 C48 C51 107.85(17) . . ?
C34 C48 C49 107.41(15) . . ?
C50 C48 C49 108.84(17) . . ?
C51 C48 C49 110.35(16) . . ?
C55 C52 C54 108.34(17) . . ?
C55 C52 C40 110.55(16) . . ?
C54 C52 C40 111.84(15) . . ?
C55 C52 C53 109.94(18) . . ?
C54 C52 C53 107.90(17) . . ?
C40 C52 C53 108.23(15) . . ?
C58 C56 C42 112.17(15) . . ?
C58 C56 C59 108.18(15) . . ?
C42 C56 C59 108.09(15) . . ?
C58 C56 C57 108.51(16) . . ?
C42 C56 C57 110.55(14) . . ?
C59 C56 C57 109.28(17) . . ?
C61 O61 Co1 112.64(10) . . ?
O61 C61 C62 122.79(15) . . ?
O61 C61 C66 116.85(14) . . ?
C62 C61 C66 120.35(15) . . ?
C63 C62 C61 117.04(15) . . ?
C63 C62 C74 123.03(15) . . ?
C61 C62 C74 119.93(15) . . ?
C62 C63 C64 124.01(16) . . ?
C65 C64 C63 118.87(16) . . ?
C65 C64 C78 120.84(15) . . ?
C63 C64 C78 120.08(15) . . ?
C64 C65 C66 120.29(15) . . ?
N67 C66 C65 127.37(15) . . ?
N67 C66 C61 113.25(14) . . ?
C65 C66 C61 119.37(14) . . ?
C66 N67 C68 121.28(14) . . ?
C66 N67 Co1 110.88(11) . . ?
C68 N67 Co1 125.26(11) . . ?
C69 C68 C73 120.20(15) . . ?
C69 C68 N67 121.59(14) . . ?
C73 C68 N67 118.20(15) . . ?
C68 C69 C70 120.77(15) . . ?
C71 C70 C69 117.72(16) . . ?
C71 C70 C82 122.71(15) . . ?
C69 C70 C82 119.51(15) . . ?
C70 C71 C72 122.61(15) . . ?
C73 C72 C71 118.17(15) . . ?
C73 C72 C86 121.71(15) . . ?
C71 C72 C86 120.11(15) . . ?
C72 C73 C68 120.47(16) . . ?
C62 C74 C75 109.04(15) . . ?
C62 C74 C77 111.66(15) . . ?
C75 C74 C77 108.12(16) . . ?
C62 C74 C76 110.38(15) . . ?
C75 C74 C76 110.28(16) . . ?
C77 C74 C76 107.32(16) . . ?
C79 C78 C64 111.71(14) . . ?
C79 C78 C81 107.89(15) . . ?
C64 C78 C81 112.36(15) . . ?
C79 C78 C80 109.15(16) . . ?
C64 C78 C80 107.12(14) . . ?
C81 C78 C80 108.53(16) . . ?
C83 C82 C70 112.22(15) . . ?
C83 C82 C84 108.20(15) . . ?
C70 C82 C84 110.68(15) . . ?
C83 C82 C85 108.46(16) . . ?
C70 C82 C85 108.44(14) . . ?
C84 C82 C85 108.76(16) . . ?
C88 C86 C87 108.38(15) . . ?
C88 C86 C89 109.14(15) . . ?
C87 C86 C89 108.59(16) . . ?
C88 C86 C72 110.82(15) . . ?
C87 C86 C72 111.75(14) . . ?
C89 C86 C72 108.12(14) . . ?
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 O31 1.8754(11) . ?
Co1 O1 1.8818(11) . ?
Co1 O61 1.8896(11) . ?
Co1 N37 1.9118(14) . ?
Co1 N7 1.9177(13) . ?
Co1 N67 1.9389(14) . ?
O1 C1 1.3007(19) . ?
C1 C2 1.423(2) . ?
C1 C6 1.438(2) . ?
C2 C3 1.375(2) . ?
C2 C14 1.535(2) . ?
C3 C4 1.430(2) . ?
C4 C5 1.369(2) . ?
C4 C18 1.532(2) . ?
C5 C6 1.415(2) . ?
C6 N7 1.346(2) . ?
N7 C8 1.433(2) . ?
C8 C13 1.384(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.394(3) . ?
C10 C22 1.533(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.401(2) . ?
C12 C26 1.533(2) . ?
C14 C15 1.532(3) . ?
C14 C17 1.533(3) . ?
C14 C16 1.534(3) . ?
C18 C20 1.529(2) . ?
C18 C21 1.536(3) . ?
C18 C19 1.536(3) . ?
C22 C24 1.523(3) . ?
C22 C25 1.530(3) . ?
C22 C23 1.532(3) . ?
C26 C29 1.528(3) . ?
C26 C27 1.534(2) . ?
C26 C28 1.536(3) . ?
O31 C31 1.3020(19) . ?
C31 C32 1.422(2) . ?
C31 C36 1.433(2) . ?
C32 C33 1.375(2) . ?
C32 C44 1.532(2) . ?
C33 C34 1.429(2) . ?
C34 C35 1.363(2) . ?
C34 C48 1.527(2) . ?
C35 C36 1.415(2) . ?
C36 N37 1.344(2) . ?
N37 C38 1.420(2) . ?
C38 C43 1.387(2) . ?
C38 C39 1.388(2) . ?
C39 C40 1.392(2) . ?
C40 C41 1.396(2) . ?
C40 C52 1.530(2) . ?
C41 C42 1.389(2) . ?
C42 C43 1.397(2) . ?
C42 C56 1.530(2) . ?
C44 C47 1.533(2) . ?
C44 C46 1.534(3) . ?
C44 C45 1.541(3) . ?
C48 C50 1.531(3) . ?
C48 C51 1.532(3) . ?
C48 C49 1.535(3) . ?
C52 C55 1.525(3) . ?
C52 C54 1.529(3) . ?
C52 C53 1.533(3) . ?
C56 C58 1.527(2) . ?
C56 C59 1.531(3) . ?
C56 C57 1.534(3) . ?
O61 C61 1.296(2) . ?
C61 C62 1.421(2) . ?
C61 C66 1.440(2) . ?
C62 C63 1.372(2) . ?
C62 C74 1.534(2) . ?
C63 C64 1.424(2) . ?
C64 C65 1.370(2) . ?
C64 C78 1.530(2) . ?
C65 C66 1.417(2) . ?
C66 N67 1.347(2) . ?
N67 C68 1.416(2) . ?
C68 C69 1.386(2) . ?
C68 C73 1.401(2) . ?
C69 C70 1.399(2) . ?
C70 C71 1.396(2) . ?
C70 C82 1.533(2) . ?
C71 C72 1.399(2) . ?
C72 C73 1.387(2) . ?
C72 C86 1.537(2) . ?
C74 C75 1.534(3) . ?
C74 C77 1.536(2) . ?
C74 C76 1.537(3) . ?
C78 C79 1.528(2) . ?
C78 C81 1.530(3) . ?
C78 C80 1.534(3) . ?
C82 C83 1.533(2) . ?
C82 C84 1.533(2) . ?
C82 C85 1.537(3) . ?
C86 C88 1.530(3) . ?
C86 C87 1.532(3) . ?
C86 C89 1.533(2) . ?
