#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:16:20 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705880.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_7705880
loop_
_publ_author_name
'Yang, Meng'
'Ouyang, Zhi-Jian'
'Zhong, Yun-Jing'
'Cai, Jia-Wei'
'Li, Xiao-Hui'
'Dong, Wen'
_publ_section_title
;
 Field-induced slow magnetic relaxation from linear trinuclear
 CoIII-CoII-CoIII to grid [2 × 2]
 tetranuclear mixed-valence cobalt complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17017
_journal_page_last               17025
_journal_paper_doi               10.1039/d0dt02863k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H32 Co3 N24 O12, 4(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C60 H74 Co3 N28 O19'
_chemical_formula_weight         1668.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.46890(10)
_cell_length_b                   14.21320(10)
_cell_length_c                   19.8528(2)
_cell_measurement_reflns_used    15741
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6860
_cell_measurement_theta_min      3.8200
_cell_volume                     3501.47(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  26.00   0.50    0.05    --  -46.37  78.00 -45.00  154
  2  ω     46.00  71.00   0.50    0.05    --   46.37  78.00 -45.00   50
  3  ω    137.00 163.00   0.50    0.20    --  107.00  45.00-120.00   52
  4  ω    143.00 169.00   0.50    0.20    --  107.00  78.00 -45.00   52
  5  ω     96.00 145.00   0.50    0.20    --  107.00  61.00   0.00   98
  6  ω     80.00 115.00   0.50    0.05    --   46.37  57.00 120.00   70
  7  ω     41.00  75.00   0.50    0.05    --   46.37  57.00 120.00   68
  8  ω     33.00  71.00   0.50    0.20    --  107.00 -30.00 150.00   76
  9  ω     33.00  69.00   0.50    0.20    --  107.00 -30.00  60.00   72
 10  ω     32.00  71.00   0.50    0.20    --  107.00 -30.00  30.00   78
 11  ω     43.00  71.00   0.50    0.20    --  107.00 -30.00 -30.00   56
 12  ω     46.00  72.00   0.50    0.20    --  107.00 -45.00 -60.00   52
 13  ω     38.00  64.00   0.50    0.20    --  107.00 -30.00-120.00   52
 14  ω     33.00  71.00   0.50    0.20    --  107.00 -30.00-180.00   76
 15  ω     42.00 130.00   0.50    0.20    --  107.00 -78.00-171.00  176
 16  ω     45.00  70.00   0.50    0.20    --  107.00 -45.00   0.00   50
 17  ω     37.00  68.00   0.50    0.20    --  107.00 -30.00   0.00   62
 18  ω     94.00 133.00   0.50    0.20    --  107.00  45.00-120.00   78
 19  ω     39.00  64.00   0.50    0.20    --  107.00 -45.00-150.00   50
 20  ω    -24.00  71.00   0.50    0.05    --   46.37 -78.00-171.00  190
 21  ω    -76.00 -51.00   0.50    0.20    -- -102.00  78.00 -45.00   50
 22  ω    -74.00 -29.00   0.50    0.20    -- -102.00  45.00 -30.00   90
 23  ω    -59.00 -34.00   0.50    0.20    -- -102.00  30.00 -60.00   50
 24  ω    -63.00 -37.00   0.50    0.20    -- -102.00  30.00 -30.00   52
 25  ω    -94.00 -69.00   0.50    0.05    --  -46.37 -78.00-171.00   50
 26  ω   -118.00 -71.00   0.50    0.05    --  -46.37-125.00 -30.00   94
 27  ω   -175.00 -78.00   0.50    0.20    -- -102.00 -78.00-171.00  194
 28  ω    -57.00 -32.00   0.50    0.20    -- -102.00  45.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0714611000
_diffrn_orient_matrix_UB_12      -0.0293153000
_diffrn_orient_matrix_UB_13      0.0554754000
_diffrn_orient_matrix_UB_21      -0.0396597000
_diffrn_orient_matrix_UB_22      -0.0861327000
_diffrn_orient_matrix_UB_23      -0.0425418000
_diffrn_orient_matrix_UB_31      0.0933865000
_diffrn_orient_matrix_UB_32      -0.0589739000
_diffrn_orient_matrix_UB_33      0.0345494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25354
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.996
_diffrn_reflns_theta_min         3.831
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7119
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0446
_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)+(0.0724P)²+2.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6594
_reflns_number_total             7119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02863k2.cif
_cod_data_source_block           Co1
_cod_database_code               7705880
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Fe C H O N'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.366
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, {H1A,H1B} of O1, {H9A,H9B} of O9, All
  O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H10A,H10B} of O10
2. Restrained distances
 O7-C27 \\sim O7A-C27A
 with sigma of 0.02
 N13-C27 \\sim N13A-C27A
 with sigma of 0.02
 N13-C29 \\sim N13A-C29A
 with sigma of 0.02
 N13-C30 \\sim N13A-C30A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 O7-N13 \\sim O7A-N13A
 with sigma of 0.04
 O7-C28 \\sim O7A-C28A
 with sigma of 0.04
 N13-C28 \\sim N13A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C27-C30 \\sim C27A-C30A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 O8-C24 \\sim O8A-C24A
 with sigma of 0.04
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 O8-C23 \\sim O8A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 O8-N14 \\sim O8A-N14A
 with sigma of 0.04
 N14-C24 \\sim N14A-C24A
 with sigma of 0.04
 N14-C23 \\sim N14A-C23A
 with sigma of 0.02
 N14-C25 \\sim N14A-C25A
 with sigma of 0.02
 N14-C26 \\sim N14A-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N14A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(O7A)=Sof(N13A)=Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=1-FVAR(1)
 Sof(O7)=Sof(N13)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: O8(0.6) N14(0.6) C23(0.6) C24(0.6) H24A(0.6) H24B(0.6) H24C(0.6)
 C25(0.6) H25A(0.6) H25B(0.6) H25C(0.6) C26(0.6) H26A(0.6) H26B(0.6) H26C(0.6)
 O9(0.5) H9A(0.5) H9B(0.5) C23A(0.4) O8A(0.4) N14A(0.4) C24A(0.4) H24D(0.4)
 H24E(0.4) H24F(0.4) C25A(0.4) H25D(0.4) H25E(0.4) H25F(0.4) C26A(0.4)
 H26D(0.4) H26E(0.4) H26F(0.4)
5.a Riding coordinates:
 O5(H5), O6(H6), O2(H2A,H2B), O1(H1A,H1B), O9(H9A,H9B), O10(H10A,H10B)
5.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.786
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.33537(3) 0.21722(3) 0.47141(2) 0.02125(12) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.02021(14) Uani 1 2 d S T P . .
O3 O 0.35750(13) 0.08744(12) 0.49068(9) 0.0274(4) Uani 1 1 d . . . . .
O5 O -0.16556(16) 0.14046(15) 0.62045(11) 0.0403(5) Uani 1 1 d . . . . .
H5 H -0.1636 0.1977 0.6068 0.048 Uiso 1 1 d R . . . .
O4 O 0.29279(14) 0.18749(13) 0.37844(9) 0.0307(4) Uani 1 1 d . . . . .
O6 O 0.85190(16) 0.30206(15) 0.35416(10) 0.0390(4) Uani 1 1 d . . . . .
H6 H 0.8901 0.3331 0.3288 0.047 Uiso 1 1 d R . . . .
O2 O 0.08875(14) 0.62600(13) 0.51657(9) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.1343 0.6527 0.4941 0.039 Uiso 1 1 d R . . . .
H2B H 0.1160 0.6401 0.5565 0.039 Uiso 1 1 d R . . . .
O1 O -0.04177(14) 0.53769(13) 0.39917(8) 0.0290(4) Uani 1 1 d . . . . .
H1A H -0.1096 0.5370 0.3920 0.035 Uiso 1 1 d R . . . .
H1B H -0.0168 0.4966 0.3733 0.035 Uiso 1 1 d R . . . .
N2 N 0.27567(15) 0.33951(14) 0.45698(10) 0.0231(4) Uani 1 1 d . . . . .
N8 N 0.29474(16) 0.42217(14) 0.42809(10) 0.0262(4) Uani 1 1 d . . . . .
N7 N 0.21143(16) 0.47648(15) 0.43518(10) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.13753(15) 0.43069(14) 0.46880(10) 0.0233(4) Uani 1 1 d . . . . .
N6 N 0.13541(16) 0.26893(14) 0.51187(11) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.20248(15) 0.19936(14) 0.50780(10) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.41348(15) 0.24933(13) 0.55493(10) 0.0212(4) Uani 1 1 d . . . . .
N12 N 0.40291(16) 0.25796(14) 0.62121(10) 0.0241(4) Uani 1 1 d . . . . .
N11 N 0.49881(17) 0.27991(14) 0.65156(10) 0.0254(4) Uani 1 1 d . . . . .
N10 N 0.57283(16) 0.28548(14) 0.60565(10) 0.0234(4) Uani 1 1 d . . . . .
N9 N 0.55452(15) 0.26064(13) 0.48321(9) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.47279(15) 0.23781(13) 0.44085(9) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.17903(18) 0.34600(17) 0.48102(11) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.1870(2) 0.11097(17) 0.53078(12) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.27542(19) 0.05247(17) 0.51753(12) 0.0267(5) Uani 1 1 d . . . . .
C4 C 0.2710(2) -0.04542(18) 0.53320(13) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.3280 -0.0850 0.5255 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1824(2) -0.07987(18) 0.55944(14) 0.0334(6) Uani 1 1 d . . . . .
H5A H 0.1792 -0.1441 0.5682 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0936(2) -0.02228(18) 0.57435(13) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.0034(2) -0.06182(19) 0.60097(14) 0.0358(6) Uani 1 1 d . . . . .
H7 H 0.0017 -0.1263 0.6087 0.043 Uiso 1 1 calc R . . . .
C8 C -0.0823(2) -0.0073(2) 0.61585(14) 0.0360(6) Uani 1 1 d . . . . .
H8 H -0.1415 -0.0345 0.6333 0.043 Uiso 1 1 calc R . . . .
C9 C -0.0793(2) 0.08988(19) 0.60439(13) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.0075(2) 0.13172(18) 0.57720(12) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.0078 0.1962 0.5695 0.034 Uiso 1 1 calc R . . . .
C11 C 0.09513(19) 0.07603(18) 0.56140(12) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.51721(18) 0.26573(15) 0.54690(11) 0.0205(4) Uani 1 1 d . . . . .
C13 C 0.4762(2) 0.22737(16) 0.37309(11) 0.0232(5) Uani 1 1 d . . . . .
C14 C 0.3730(2) 0.19894(17) 0.34222(12) 0.0276(5) Uani 1 1 d . . . . .
C15 C 0.3614(2) 0.1816(2) 0.27106(13) 0.0350(6) Uani 1 1 d . . . . .
H15 H 0.2953 0.1629 0.2495 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4476(3) 0.1926(2) 0.23514(13) 0.0372(6) Uani 1 1 d . . . . .
H16 H 0.4387 0.1800 0.1890 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5511(2) 0.22247(18) 0.26429(12) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.6381(3) 0.2336(2) 0.22485(13) 0.0380(6) Uani 1 1 d . . . . .
H18 H 0.6275 0.2222 0.1786 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7384(3) 0.2609(2) 0.25318(14) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.7950 0.2677 0.2264 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7541(2) 0.27824(18) 0.32260(13) 0.0311(5) Uani 1 1 d . . . . .
C21 C 0.6700(2) 0.26884(16) 0.36354(12) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.6818 0.2814 0.4097 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5680(2) 0.24058(16) 0.33520(11) 0.0247(5) Uani 1 1 d . . . . .
O8 O 0.0054(4) 0.3981(3) 0.30215(19) 0.0488(9) Uani 0.6 1 d D . . A 1
N14 N 0.0218(5) 0.4442(6) 0.1963(3) 0.0268(15) Uani 0.6 1 d D . . A 1
C23 C 0.0615(4) 0.4040(4) 0.2525(2) 0.0348(11) Uani 0.6 1 d D . . A 1
C24 C 0.1758(5) 0.3701(7) 0.2570(3) 0.072(2) Uani 0.6 1 d D . . A 1
H24A H 0.2047 0.3804 0.2146 0.107 Uiso 0.6 1 calc R . . A 1
H24B H 0.2180 0.4040 0.2921 0.107 Uiso 0.6 1 calc R . . A 1
H24C H 0.1780 0.3041 0.2674 0.107 Uiso 0.6 1 calc R . . A 1
C25 C -0.0930(5) 0.4715(5) 0.1931(3) 0.0306(15) Uani 0.6 1 d D . . A 1
H25A H -0.1144 0.5003 0.1501 0.046 Uiso 0.6 1 calc R . . A 1
H25B H -0.1363 0.4166 0.1984 0.046 Uiso 0.6 1 calc R . . A 1
H25C H -0.1029 0.5154 0.2287 0.046 Uiso 0.6 1 calc R . . A 1
C26 C 0.0728(5) 0.4556(6) 0.1329(3) 0.0286(15) Uani 0.6 1 d D . . A 1
H26A H 0.0243 0.4879 0.1003 0.043 Uiso 0.6 1 calc R . . A 1
H26B H 0.1379 0.4914 0.1416 0.043 Uiso 0.6 1 calc R . . A 1
H26C H 0.0894 0.3948 0.1156 0.043 Uiso 0.6 1 calc R . . A 1
O7 O -0.2562(6) 0.5353(13) 0.3795(6) 0.0485(19) Uani 0.645(9) 1 d D . . B 1
N13 N -0.4271(3) 0.4973(2) 0.3530(2) 0.0264(11) Uani 0.645(9) 1 d D . . B 1
C27 C -0.3335(4) 0.5214(3) 0.3318(3) 0.0324(13) Uani 0.645(9) 1 d D . . B 1
C28 C -0.3284(7) 0.5311(5) 0.2577(4) 0.0443(19) Uani 0.645(9) 1 d D . . B 1
H28A H -0.3975 0.5165 0.2344 0.066 Uiso 0.645(9) 1 calc R . . B 1
H28B H -0.3090 0.5945 0.2474 0.066 Uiso 0.645(9) 1 calc R . . B 1
H28C H -0.2753 0.4885 0.2433 0.066 Uiso 0.645(9) 1 calc R . . B 1
C29 C -0.4374(7) 0.4942(6) 0.4268(5) 0.0303(17) Uani 0.645(9) 1 d D . . B 1
H29A H -0.5094 0.4757 0.4342 0.045 Uiso 0.645(9) 1 calc R . . B 1
H29B H -0.3870 0.4496 0.4478 0.045 Uiso 0.645(9) 1 calc R . . B 1
H29C H -0.4226 0.5554 0.4459 0.045 Uiso 0.645(9) 1 calc R . . B 1
C30 C -0.5244(5) 0.4815(9) 0.3059(7) 0.028(3) Uani 0.645(9) 1 d D . . B 1
H30A H -0.5835 0.4646 0.3311 0.042 Uiso 0.645(9) 1 calc R . . B 1
H30B H -0.5419 0.5380 0.2807 0.042 Uiso 0.645(9) 1 calc R . . B 1
H30C H -0.5112 0.4315 0.2752 0.042 Uiso 0.645(9) 1 calc R . . B 1
O9 O 0.0218(4) 0.2357(4) 0.2951(2) 0.0549(12) Uani 0.5 1 d . . . . .
H9A H 0.0321 0.2941 0.3022 0.066 Uiso 0.5 1 d R . . . .
H9B H 0.0146 0.2266 0.2526 0.066 Uiso 0.5 1 d R . . . .
O10 O 0.20888(14) 0.67276(14) 0.40775(9) 0.0342(4) Uani 1 1 d . . . . .
H10A H 0.2038 0.6125 0.4022 0.051 Uiso 1 1 d R . . . .
H10B H 0.2757 0.6833 0.4030 0.051 Uiso 1 1 d R . . . .
O7A O -0.2527(12) 0.527(3) 0.3634(13) 0.0485(19) Uani 0.355(9) 1 d D . . B 2
N13A N -0.4105(5) 0.5023(5) 0.3087(4) 0.033(2) Uani 0.355(9) 1 d D . . B 2
C27A C -0.3537(9) 0.5067(6) 0.3682(5) 0.045(3) Uani 0.355(9) 1 d D . . B 2
C28A C -0.4100(17) 0.4841(15) 0.4286(10) 0.065(7) Uani 0.355(9) 1 d D . . B 2
H28D H -0.4847 0.4721 0.4149 0.097 Uiso 0.355(9) 1 calc R . . B 2
H28E H -0.3779 0.4292 0.4505 0.097 Uiso 0.355(9) 1 calc R . . B 2
H28F H -0.4037 0.5362 0.4595 0.097 Uiso 0.355(9) 1 calc R . . B 2
C29A C -0.3565(15) 0.519(2) 0.2461(10) 0.092(9) Uani 0.355(9) 1 d D . . B 2
H29D H -0.4083 0.5133 0.2072 0.137 Uiso 0.355(9) 1 calc R . . B 2
H29E H -0.3259 0.5810 0.2474 0.137 Uiso 0.355(9) 1 calc R . . B 2
H29F H -0.3004 0.4733 0.2432 0.137 Uiso 0.355(9) 1 calc R . . B 2
C30A C -0.5277(12) 0.4886(19) 0.3017(15) 0.051(8) Uani 0.355(9) 1 d D . . B 2
H30D H -0.5537 0.4874 0.2546 0.077 Uiso 0.355(9) 1 calc R . . B 2
H30E H -0.5446 0.4301 0.3224 0.077 Uiso 0.355(9) 1 calc R . . B 2
H30F H -0.5614 0.5394 0.3236 0.077 Uiso 0.355(9) 1 calc R . . B 2
C23A C 0.0955(8) 0.4438(7) 0.2515(5) 0.058(3) Uani 0.4 1 d D . . C 2
O8A O 0.0549(5) 0.4392(4) 0.3085(2) 0.0408(12) Uani 0.4 1 d D . . C 2
N14A N 0.0428(12) 0.4483(15) 0.1957(6) 0.073(5) Uani 0.4 1 d D U . C 2
C24A C 0.2135(6) 0.4312(6) 0.2442(4) 0.0391(16) Uani 0.4 1 d D . . C 2
H24D H 0.2526 0.4279 0.2883 0.059 Uiso 0.4 1 calc R . . C 2
H24E H 0.2241 0.3740 0.2200 0.059 Uiso 0.4 1 calc R . . C 2
H24F H 0.2391 0.4835 0.2198 0.059 Uiso 0.4 1 calc R . . C 2
C25A C -0.0753(13) 0.4758(15) 0.1980(12) 0.119(10) Uani 0.4 1 d D . . C 2
H25D H -0.1105 0.4777 0.1528 0.179 Uiso 0.4 1 calc R . . C 2
H25E H -0.1102 0.4302 0.2241 0.179 Uiso 0.4 1 calc R . . C 2
H25F H -0.0793 0.5367 0.2185 0.179 Uiso 0.4 1 calc R . . C 2
C26A C 0.0865(18) 0.4446(12) 0.1307(8) 0.112(10) Uani 0.4 1 d D . . C 2
H26D H 0.0289 0.4495 0.0951 0.168 Uiso 0.4 1 calc R . . C 2
H26E H 0.1359 0.4958 0.1274 0.168 Uiso 0.4 1 calc R . . C 2
H26F H 0.1236 0.3860 0.1266 0.168 Uiso 0.4 1 calc R . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Co2 O4 90.05(8) . . y
O3 Co2 N2 164.91(8) . . y
N2 Co2 O4 89.37(8) . . y
N3 Co2 O3 84.72(8) . . y
N3 Co2 O4 99.67(8) . . y
N3 Co2 N2 80.52(8) . . y
N3 Co2 N5 95.32(8) . . y
N3 Co2 N4 176.08(8) . . y
N5 Co2 O3 90.32(8) . . y
N5 Co2 O4 164.97(8) . . y
N5 Co2 N2 94.12(8) . . y
N5 Co2 N4 80.77(8) . . y
N4 Co2 O3 95.53(8) . . y
N4 Co2 O4 84.24(8) . . y
N4 Co2 N2 99.41(8) . . y
O2 Co1 O2 180.0 . 3_566 y
O2 Co1 N1 89.25(7) 3_566 . y
O2 Co1 N1 90.75(7) 3_566 3_566 y
O2 Co1 N1 90.75(7) . . y
O2 Co1 N1 89.25(7) . 3_566 y
O1 Co1 O2 89.45(7) 3_566 . y
O1 Co1 O2 90.55(7) 3_566 3_566 y
O1 Co1 O2 89.45(7) . 3_566 y
O1 Co1 O2 90.54(7) . . y
O1 Co1 O1 180.0 3_566 . y
O1 Co1 N1 91.60(7) . 3_566 y
O1 Co1 N1 88.40(7) . . y
O1 Co1 N1 88.41(7) 3_566 3_566 y
O1 Co1 N1 91.60(7) 3_566 . y
N1 Co1 N1 180.0 3_566 . y
C3 O3 Co2 110.48(15) . . ?
C9 O5 H5 112.4 . . ?
C14 O4 Co2 110.48(15) . . ?
C20 O6 H6 112.8 . . ?
Co1 O2 H2A 131.8 . . ?
Co1 O2 H2B 119.8 . . ?
H2A O2 H2B 99.1 . . ?
Co1 O1 H1A 108.1 . . ?
Co1 O1 H1B 109.2 . . ?
H1A O1 H1B 108.0 . . ?
N8 N2 Co2 141.57(15) . . ?
N8 N2 C1 107.18(19) . . ?
C1 N2 Co2 111.17(16) . . ?
N7 N8 N2 107.13(18) . . ?
N8 N7 N1 110.70(19) . . ?
N7 N1 Co1 121.89(14) . . ?
C1 N1 Co1 132.96(16) . . ?
C1 N1 N7 104.75(18) . . ?
N3 N6 C1 106.82(19) . . ?
N6 N3 Co2 120.95(16) . . ?
N6 N3 C2 124.7(2) . . ?
C2 N3 Co2 114.33(16) . . ?
N12 N5 Co2 142.12(16) . . ?
C12 N5 Co2 110.95(15) . . ?
C12 N5 N12 106.84(19) . . ?
N11 N12 N5 107.30(18) . . ?
N12 N11 N10 110.53(18) . . ?
C12 N10 N11 104.23(19) . . ?
N4 N9 C12 106.91(18) . . ?
N9 N4 Co2 120.56(15) . . ?
N9 N4 C13 124.8(2) . . ?
C13 N4 Co2 114.65(16) . . ?
N2 C1 N6 120.4(2) . . ?
N1 C1 N2 110.2(2) . . ?
N1 C1 N6 129.4(2) . . ?
N3 C2 C3 109.9(2) . . ?
N3 C2 C11 127.4(2) . . ?
C3 C2 C11 122.6(2) . . ?
O3 C3 C2 120.5(2) . . ?
O3 C3 C4 120.7(2) . . ?
C2 C3 C4 118.8(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5A 118.4 . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 H5A 118.4 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 C11 119.1(2) . . ?
C11 C6 C5 120.0(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
O5 C9 C8 116.7(2) . . ?
O5 C9 C10 122.0(2) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C2 116.2(2) . . ?
C10 C11 C2 124.6(2) . . ?
C10 C11 C6 119.2(2) . . ?
N5 C12 N9 120.8(2) . . ?
N10 C12 N5 111.1(2) . . ?
N10 C12 N9 128.1(2) . . ?
N4 C13 C14 110.0(2) . . ?
N4 C13 C22 127.3(2) . . ?
C14 C13 C22 122.7(2) . . ?
O4 C14 C13 120.6(2) . . ?
O4 C14 C15 121.2(2) . . ?
C15 C14 C13 118.2(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.6(2) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C22 119.7(2) . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 C22 118.7(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
O6 C20 C19 122.2(2) . . ?
O6 C20 C21 116.6(2) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C13 116.3(2) . . ?
C21 C22 C13 124.4(2) . . ?
C21 C22 C17 119.3(2) . . ?
C23 N14 C25 115.8(6) . . ?
C23 N14 C26 128.2(5) . . ?
C26 N14 C25 115.6(5) . . ?
O8 C23 N14 120.1(5) . . ?
O8 C23 C24 121.7(5) . . ?
N14 C23 C24 118.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C25 H25A 109.5 . . ?
N14 C25 H25B 109.5 . . ?
N14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N14 C26 H26A 109.5 . . ?
N14 C26 H26B 109.5 . . ?
N14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N13 C29 119.1(5) . . ?
C27 N13 C30 122.3(6) . . ?
C30 N13 C29 118.4(6) . . ?
O7 C27 N13 114.9(8) . . ?
O7 C27 C28 127.5(8) . . ?
N13 C27 C28 117.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N13 C29 H29A 109.5 . . ?
N13 C29 H29B 109.5 . . ?
N13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N13 C30 H30A 109.5 . . ?
N13 C30 H30B 109.5 . . ?
N13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H9A O9 H9B 108.2 . . ?
H10A O10 H10B 102.6 . . ?
C27A N13A C29A 119.5(10) . . ?
C27A N13A C30A 122.3(14) . . ?
C30A N13A C29A 118.0(15) . . ?
O7A C27A N13A 112.6(15) . . ?
O7A C27A C28A 130.1(17) . . ?
N13A C27A C28A 117.3(13) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N13A C29A H29D 109.5 . . ?
N13A C29A H29E 109.5 . . ?
N13A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N13A C30A H30D 109.5 . . ?
N13A C30A H30E 109.5 . . ?
N13A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O8A C23A C24A 123.5(9) . . ?
N14A C23A O8A 125.0(11) . . ?
N14A C23A C24A 111.1(10) . . ?
C23A N14A C25A 114.6(13) . . ?
C23A N14A C26A 125.8(15) . . ?
C26A N14A C25A 118.9(14) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N14A C25A H25D 109.5 . . ?
N14A C25A H25E 109.5 . . ?
N14A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N14A C26A H26D 109.5 . . ?
N14A C26A H26E 109.5 . . ?
N14A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
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
Co2 O3 1.8986(17) . y
Co2 O4 1.9171(18) . y
Co2 N2 1.901(2) . y
Co2 N3 1.888(2) . y
Co2 N5 1.895(2) . y
Co2 N4 1.896(2) . y
Co1 O2 2.1139(18) . y
Co1 O2 2.1139(18) 3_566 y
Co1 O1 2.0883(16) . y
Co1 O1 2.0883(16) 3_566 y
Co1 N1 2.1220(19) 3_566 y
Co1 N1 2.1221(19) . y
O3 C3 1.298(3) . ?
O5 H5 0.8582 . ?
O5 C9 1.357(3) . ?
O4 C14 1.298(3) . ?
O6 H6 0.8501 . ?
O6 C20 1.358(4) . ?
O2 H2A 0.8459 . ?
O2 H2B 0.8554 . ?
O1 H1A 0.8442 . ?
O1 H1B 0.8576 . ?
N2 N8 1.339(3) . ?
N2 C1 1.342(3) . ?
N8 N7 1.313(3) . ?
N7 N1 1.356(3) . ?
N1 C1 1.323(3) . ?
N6 N3 1.303(3) . ?
N6 C1 1.391(3) . ?
N3 C2 1.357(3) . ?
N5 N12 1.341(3) . ?
N5 C12 1.339(3) . ?
N12 N11 1.323(3) . ?
N11 N10 1.361(3) . ?
N10 C12 1.327(3) . ?
N9 N4 1.297(3) . ?
N9 C12 1.391(3) . ?
N4 C13 1.358(3) . ?
C2 C3 1.426(3) . ?
C2 C11 1.437(3) . ?
C3 C4 1.428(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.431(4) . ?
C6 C7 1.406(4) . ?
C6 C11 1.421(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(4) . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(3) . ?
C13 C14 1.428(4) . ?
C13 C22 1.442(3) . ?
C14 C15 1.427(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.426(4) . ?
C17 C18 1.408(4) . ?
C17 C22 1.426(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(4) . ?
O8 C23 1.266(6) . ?
N14 C23 1.306(7) . ?
N14 C25 1.478(7) . ?
N14 C26 1.473(7) . ?
C23 C24 1.500(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O7 C27 1.299(10) . ?
N13 C27 1.324(6) . ?
N13 C29 1.484(10) . ?
N13 C30 1.474(9) . ?
C27 C28 1.484(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8653 . ?
O10 H10B 0.8604 . ?
O7A C27A 1.306(16) . ?
N13A C27A 1.317(11) . ?
N13A C29A 1.491(16) . ?
N13A C30A 1.467(14) . ?
C27A C28A 1.483(17) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C23A O8A 1.285(11) . ?
C23A N14A 1.233(12) . ?
C23A C24A 1.503(11) . ?
N14A C25A 1.529(14) . ?
N14A C26A 1.449(13) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
