#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:36:23 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131281.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_7131281
loop_
_publ_author_name
'Zhang, Jia'
'Li, Songyi'
'Fang, Huayi'
_publ_section_title
;
 C-H bond activations by the
 HO˙/(Salophent-Bu)Co(II) radical pair generated
 via homolysis of a terminal Co(III)-OH bond.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3245
_journal_page_last               3248
_journal_paper_doi               10.1039/d3cc00146f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         '2(C30 H32 Co N3 O2)'
_chemical_formula_sum            'C60 H64 Co2 N6 O4'
_chemical_formula_weight         1051.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-11-20 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.2580(10)
_cell_angle_beta                 95.743(2)
_cell_angle_gamma                94.842(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8058(3)
_cell_length_b                   13.8879(2)
_cell_length_c                   14.8417(2)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4330
_cell_measurement_theta_min      4.1650
_cell_volume                     2821.02(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  36.00   0.50    5.00    --    0.00 -82.00-150.00  148
  2  ω    -58.00  58.00   0.50    5.00    --    0.00   0.00  60.00  232
  3  ω     25.00  80.00   0.50    9.50    --  101.30 -82.00 120.00  110
  4  ω     25.00 126.00   0.50    9.50    --  101.30 -38.00 -90.00  202
  5  ω     65.00 178.00   0.50    9.50    --  101.30  19.00  60.00  226
  6  ω     48.00 101.00   0.50    9.50    --  101.30 -82.00  60.00  106
  7  ω     15.00 109.00   0.50    9.50    --  101.30 -38.00 120.00  188
  8  ω     17.00 123.00   0.50    9.50    --  101.30 -57.00 -90.00  212
  9  ω     15.00 121.00   0.50    9.50    --  101.30 -57.00 120.00  212
 10  ω     76.00 167.00   0.50    9.50    --  101.30  38.00  90.00  182
 11  ω     92.00 130.00   0.50    9.50    --  101.30 -82.00 120.00   76
 12  ω     19.00 128.00   0.50    9.50    --  101.30 -82.00 -90.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0780970000
_diffrn_orient_matrix_UB_12      0.0731795000
_diffrn_orient_matrix_UB_13      -0.0029000000
_diffrn_orient_matrix_UB_21      -0.0062825000
_diffrn_orient_matrix_UB_22      -0.0004777000
_diffrn_orient_matrix_UB_23      -0.1042248000
_diffrn_orient_matrix_UB_31      -0.0808168000
_diffrn_orient_matrix_UB_32      -0.0839049000
_diffrn_orient_matrix_UB_33      -0.0037436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22315
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         4.177
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0418
_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)+(0.0549P)²+0.5109P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8364
_reflns_number_total             10121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00146f3.cif
_cod_data_source_block           exp_2674
_cod_depositor_comments
'Adding full bibliography for 7131278--7131282.cif.'
_cod_database_code               7131281
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00C,H00D), C00S(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C015(H015), C017(H017), C019(H019), C01A(H01W),
 C01D(H01D), C01E(H01E), C01F(H01), C01I(H01I), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H3), C01Q(H4), C01R(H5), C01V(H01V), C01Y(H7)
2.c Idealised Me refined as rotating group:
 C01B(H01X,H01Y,H), C01C(H01Z,HA,HB), C01H(H1,HC,HD), C01J(H2,HE,HF),
 C01P(H01A,H01B,H01C), C01S(H01F,H01G,H01H), C01T(H6,HG,HH), C01U(H01J,H01L,
 H01O), C01W(H01P,H01Q,H01R), C01X(H01S,H01T,H01U), C01Z(H8,HI,HJ), C020(H02A,
 H02B,H02C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
Co01 Co 0.12790(2) 0.76438(2) 0.35714(2) 0.03937(10) Uani 1 1 d . . . . .
Co02 Co 0.53698(2) 0.69762(2) 0.39445(2) 0.04263(11) Uani 1 1 d . . . . .
O003 O 0.63033(11) 0.70254(11) 0.31114(11) 0.0471(4) Uani 1 1 d . . . . .
O004 O 0.13245(11) 0.88192(10) 0.29302(10) 0.0441(3) Uani 1 1 d . . . . .
O005 O 0.13233(12) 0.70348(11) 0.24355(11) 0.0519(4) Uani 1 1 d . . . . .
O006 O 0.49318(11) 0.57574(11) 0.34416(10) 0.0469(4) Uani 1 1 d . . . . .
N007 N 0.12825(14) 0.64790(13) 0.42225(14) 0.0499(5) Uani 1 1 d . . . . .
N008 N 0.12513(13) 0.82429(13) 0.47088(12) 0.0434(4) Uani 1 1 d . . . . .
N009 N 0.45780(14) 0.68501(15) 0.48989(13) 0.0495(5) Uani 1 1 d . . . . .
N00A N 0.58725(15) 0.81473(14) 0.45170(14) 0.0518(5) Uani 1 1 d . . . . .
N00B N 0.28130(16) 0.77573(16) 0.36568(15) 0.0589(5) Uani 1 1 d . . . . .
C00C C 0.12643(15) 0.96860(15) 0.32418(15) 0.0415(5) Uani 1 1 d . . . . .
C00D C 0.12735(17) 0.61120(16) 0.22529(18) 0.0513(6) Uani 1 1 d . . . . .
C00E C 0.68488(16) 0.77769(16) 0.28817(16) 0.0465(5) Uani 1 1 d . . . . .
C00F C 0.13179(18) 0.66267(18) 0.51685(17) 0.0535(6) Uani 1 1 d . . . . .
C00G C 0.11748(16) 0.98851(16) 0.41689(15) 0.0446(5) Uani 1 1 d . . . . .
C00H C 0.35559(17) 0.77207(16) 0.34056(16) 0.0460(5) Uani 1 1 d . . . . .
C00I C 0.11794(19) 0.53950(17) 0.2933(2) 0.0572(6) Uani 1 1 d . . . . .
C00J C 0.12900(17) 0.75846(17) 0.54390(16) 0.0487(5) Uani 1 1 d . . . . .
C00K C 0.44896(17) 0.76283(19) 0.30888(17) 0.0535(6) Uani 1 1 d . . . . .
H00C H 0.4789 0.8267 0.2973 0.064 Uiso 1 1 calc R U . . .
H00D H 0.4398 0.7269 0.2520 0.064 Uiso 1 1 calc R U . . .
C00L C 0.40545(17) 0.60647(19) 0.50881(17) 0.0538(6) Uani 1 1 d . . . . .
H00L H 0.3756 0.6071 0.5622 0.065 Uiso 1 1 calc R U . . .
C00M C 0.12883(18) 1.04868(16) 0.26277(16) 0.0497(5) Uani 1 1 d . . . . .
C00N C 0.12122(18) 0.56184(17) 0.3859(2) 0.0577(6) Uani 1 1 d . . . . .
H00N H 0.1180 0.5100 0.4252 0.069 Uiso 1 1 calc R U . . .
C00O C 0.38974(16) 0.52070(19) 0.45619(17) 0.0524(6) Uani 1 1 d . . . . .
C00P C 0.43045(16) 0.50975(17) 0.37253(16) 0.0475(5) Uani 1 1 d . . . . .
C00Q C 0.11683(17) 0.91583(17) 0.48344(16) 0.0475(5) Uani 1 1 d . . . . .
H00Q H 0.1097 0.9356 0.5422 0.057 Uiso 1 1 calc R U . . .
C00R C 0.10990(19) 1.08478(17) 0.44686(18) 0.0558(6) Uani 1 1 d . . . . .
H00R H 0.1034 1.0970 0.5075 0.067 Uiso 1 1 calc R U . . .
C00S C -0.01554(17) 0.75864(18) 0.33564(18) 0.0539(6) Uani 1 1 d . . . . .
H00A H -0.0352 0.8240 0.3378 0.065 Uiso 1 1 calc R U . . .
H00B H -0.0351 0.7333 0.2749 0.065 Uiso 1 1 calc R U . . .
C00T C 0.73409(17) 0.77282(18) 0.20727(17) 0.0520(6) Uani 1 1 d . . . . .
C00U C 0.69795(17) 0.86444(17) 0.34063(18) 0.0533(6) Uani 1 1 d . . . . .
C00V C 0.4649(2) 0.7679(2) 0.54608(17) 0.0575(6) Uani 1 1 d . . . . .
C00W C 0.72094(19) 0.6822(2) 0.14775(18) 0.0593(6) Uani 1 1 d . . . . .
C00X C -0.06769(18) 0.70121(18) 0.39790(18) 0.0531(6) Uani 1 1 d . . . . .
C00Y C 0.33000(18) 0.4434(2) 0.4899(2) 0.0623(7) Uani 1 1 d . . . . .
H00Y H 0.3053 0.4500 0.5454 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.40349(17) 0.42300(18) 0.32006(18) 0.0537(6) Uani 1 1 d . . . . .
C010 C 0.1121(2) 1.15874(18) 0.38797(19) 0.0620(7) Uani 1 1 d . . . . .
H010 H 0.1071 1.2216 0.4077 0.074 Uiso 1 1 calc R U . . .
C011 C 0.65127(19) 0.87639(18) 0.42010(19) 0.0584(6) Uani 1 1 d . . . . .
H011 H 0.6679 0.9337 0.4528 0.070 Uiso 1 1 calc R U . . .
C012 C 0.34453(19) 0.3516(2) 0.3572(2) 0.0648(7) Uani 1 1 d . . . . .
H012 H 0.3275 0.2946 0.3241 0.078 Uiso 1 1 calc R U . . .
N013 N -0.1063(2) 0.6549(2) 0.4483(2) 0.0820(8) Uani 1 1 d . . . . .
C014 C 0.5401(2) 0.83744(19) 0.52879(18) 0.0599(7) Uani 1 1 d . . . . .
C015 C 0.7936(2) 0.8535(2) 0.1874(2) 0.0704(8) Uani 1 1 d . . . . .
H015 H 0.8278 0.8508 0.1366 0.085 Uiso 1 1 calc R U . . .
C016 C 0.1400(2) 1.03143(18) 0.16300(18) 0.0638(7) Uani 1 1 d . . . . .
C017 C 0.1067(2) 0.44007(19) 0.2688(2) 0.0745(8) Uani 1 1 d . . . . .
H017 H 0.1001 0.3937 0.3132 0.089 Uiso 1 1 calc R U . . .
C018 C 0.13241(19) 0.58005(18) 0.13365(19) 0.0576(6) Uani 1 1 d . . . . .
C019 C 0.30895(19) 0.3601(2) 0.4415(2) 0.0696(8) Uani 1 1 d . . . . .
H019 H 0.2712 0.3089 0.4641 0.084 Uiso 1 1 calc R U . . .
C01A C 0.4042(2) 0.7854(2) 0.6125(2) 0.0737(8) Uani 1 1 d . . . . .
H01W H 0.3509 0.7421 0.6212 0.088 Uiso 1 1 calc R U . . .
C01B C 0.5476(2) 0.4172(2) 0.2282(2) 0.0672(7) Uani 1 1 d . . . . .
H01X H 0.5662 0.4150 0.1677 0.101 Uiso 1 1 calc R U . . .
H01Y H 0.5713 0.3634 0.2616 0.101 Uiso 1 1 calc R U . . .
H H 0.5751 0.4765 0.2574 0.101 Uiso 1 1 calc R U . . .
C01C C 0.3958(2) 0.4922(2) 0.1644(2) 0.0755(8) Uani 1 1 d . . . . .
H01Z H 0.4206 0.5542 0.1899 0.113 Uiso 1 1 calc R U . . .
HA H 0.3257 0.4865 0.1610 0.113 Uiso 1 1 calc R U . . .
HB H 0.4160 0.4861 0.1048 0.113 Uiso 1 1 calc R U . . .
C01D C 0.1219(2) 1.13931(17) 0.29710(19) 0.0608(7) Uani 1 1 d . . . . .
H01D H 0.1239 1.1910 0.2575 0.073 Uiso 1 1 calc R U . . .
C01E C 0.1294(2) 0.7828(2) 0.63466(18) 0.0651(7) Uani 1 1 d . . . . .
H01E H 0.1259 0.8467 0.6522 0.078 Uiso 1 1 calc R U . . .
C01F C 0.7583(2) 0.9440(2) 0.3135(2) 0.0711(8) Uani 1 1 d . . . . .
H01 H 0.7654 1.0009 0.3476 0.085 Uiso 1 1 calc R U . . .
C01G C 0.4360(2) 0.41182(19) 0.22483(19) 0.0622(7) Uani 1 1 d . . . . .
C01H C 0.6124(2) 0.6592(2) 0.1150(2) 0.0735(8) Uani 1 1 d . . . . .
H1 H 0.5763 0.6457 0.1662 0.110 Uiso 1 1 calc R U . . .
HC H 0.6050 0.6038 0.0752 0.110 Uiso 1 1 calc R U . . .
HD H 0.5881 0.7136 0.0832 0.110 Uiso 1 1 calc R U . . .
C01I C 0.1370(2) 0.5911(2) 0.5832(2) 0.0717(8) Uani 1 1 d . . . . .
H01I H 0.1393 0.5268 0.5664 0.086 Uiso 1 1 calc R U . . .
C01J C 0.7609(2) 0.5969(2) 0.2009(2) 0.0683(7) Uani 1 1 d . . . . .
H2 H 0.8305 0.6085 0.2138 0.102 Uiso 1 1 calc R U . . .
HE H 0.7458 0.5386 0.1655 0.102 Uiso 1 1 calc R U . . .
HF H 0.7314 0.5903 0.2567 0.102 Uiso 1 1 calc R U . . .
C01K C 0.1053(3) 0.4123(2) 0.1813(3) 0.0838(10) Uani 1 1 d . . . . .
H01K H 0.0953 0.3472 0.1652 0.101 Uiso 1 1 calc R U . . .
C01L C 0.1521(2) 0.6536(2) 0.05927(19) 0.0668(7) Uani 1 1 d . . . . .
C01M C 0.1192(2) 0.4823(2) 0.1151(2) 0.0723(8) Uani 1 1 d . . . . .
H01M H 0.1194 0.4617 0.0554 0.087 Uiso 1 1 calc R U . . .
C01N C 0.1353(2) 0.7111(3) 0.6986(2) 0.0793(9) Uani 1 1 d . . . . .
H01N H 0.1368 0.7269 0.7598 0.095 Uiso 1 1 calc R U . . .
C01O C 0.8053(2) 0.9385(2) 0.2391(3) 0.0806(9) Uani 1 1 d . . . . .
H3 H 0.8455 0.9911 0.2222 0.097 Uiso 1 1 calc R U . . .
C01P C 0.0541(3) 0.9641(2) 0.1201(2) 0.0873(11) Uani 1 1 d . . . . .
H01A H 0.0492 0.9055 0.1540 0.131 Uiso 1 1 calc R U . . .
H01B H 0.0646 0.9492 0.0588 0.131 Uiso 1 1 calc R U . . .
H01C H -0.0052 0.9954 0.1206 0.131 Uiso 1 1 calc R U . . .
C01Q C 0.5606(3) 0.9193(2) 0.5840(2) 0.0856(10) Uani 1 1 d . . . . .
H4 H 0.6127 0.9640 0.5749 0.103 Uiso 1 1 calc R U . . .
C01R C 0.4242(4) 0.8680(3) 0.6655(2) 0.0978(12) Uani 1 1 d . . . . .
H5 H 0.3843 0.8800 0.7105 0.117 Uiso 1 1 calc R U . . .
C01S C 0.2464(3) 0.7178(2) 0.0877(2) 0.0817(9) Uani 1 1 d . . . . .
H01F H 0.2398 0.7512 0.1432 0.122 Uiso 1 1 calc R U . . .
H01G H 0.2580 0.7640 0.0412 0.122 Uiso 1 1 calc R U . . .
H01H H 0.3003 0.6783 0.0965 0.122 Uiso 1 1 calc R U . . .
C01T C 0.7752(3) 0.6950(3) 0.0623(2) 0.0945(11) Uani 1 1 d . . . . .
H6 H 0.7513 0.7478 0.0277 0.142 Uiso 1 1 calc R U . . .
HG H 0.7643 0.6368 0.0262 0.142 Uiso 1 1 calc R U . . .
HH H 0.8439 0.7083 0.0797 0.142 Uiso 1 1 calc R U . . .
C01U C 0.2373(3) 0.9885(3) 0.1545(3) 0.0979(12) Uani 1 1 d . . . . .
H01J H 0.2901 1.0329 0.1800 0.147 Uiso 1 1 calc R U . . .
H01L H 0.2444 0.9771 0.0918 0.147 Uiso 1 1 calc R U . . .
H01O H 0.2385 0.9286 0.1864 0.147 Uiso 1 1 calc R U . . .
C01V C 0.1389(3) 0.6163(3) 0.6725(2) 0.0842(10) Uani 1 1 d . . . . .
H01V H 0.1426 0.5687 0.7163 0.101 Uiso 1 1 calc R U . . .
C01W C 0.1399(3) 1.1258(2) 0.1085(2) 0.1006(13) Uani 1 1 d . . . . .
H01P H 0.0807 1.1557 0.1148 0.151 Uiso 1 1 calc R U . . .
H01Q H 0.1440 1.1114 0.0457 0.151 Uiso 1 1 calc R U . . .
H01R H 0.1950 1.1691 0.1310 0.151 Uiso 1 1 calc R U . . .
C01X C 0.0656(3) 0.7152(3) 0.0421(2) 0.0912(11) Uani 1 1 d . . . . .
H01S H 0.0069 0.6739 0.0270 0.137 Uiso 1 1 calc R U . . .
H01T H 0.0764 0.7581 -0.0071 0.137 Uiso 1 1 calc R U . . .
H01U H 0.0594 0.7522 0.0957 0.137 Uiso 1 1 calc R U . . .
C01Y C 0.5026(4) 0.9332(3) 0.6526(2) 0.1021(13) Uani 1 1 d . . . . .
H7 H 0.5164 0.9871 0.6906 0.123 Uiso 1 1 calc R U . . .
C01Z C 0.3955(3) 0.3144(2) 0.1801(2) 0.0938(11) Uani 1 1 d . . . . .
H8 H 0.4177 0.3099 0.1211 0.141 Uiso 1 1 calc R U . . .
HI H 0.3254 0.3102 0.1745 0.141 Uiso 1 1 calc R U . . .
HJ H 0.4181 0.2625 0.2168 0.141 Uiso 1 1 calc R U . . .
C020 C 0.1660(3) 0.6042(3) -0.0306(2) 0.0990(12) Uani 1 1 d . . . . .
H02A H 0.2195 0.5642 -0.0216 0.149 Uiso 1 1 calc R U . . .
H02B H 0.1799 0.6524 -0.0747 0.149 Uiso 1 1 calc R U . . .
H02C H 0.1075 0.5650 -0.0516 0.149 Uiso 1 1 calc R U . . .
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
O004 Co01 C00S 87.88(8) . . ?
O005 Co01 O004 86.02(6) . . ?
O005 Co01 C00S 89.86(10) . . ?
N007 Co01 O004 177.94(8) . . ?
N007 Co01 O005 94.26(8) . . ?
N007 Co01 C00S 94.16(9) . . ?
N008 Co01 O004 94.39(7) . . ?
N008 Co01 O005 179.19(8) . . ?
N008 Co01 N007 85.31(8) . . ?
N008 Co01 C00S 90.86(10) . . ?
O003 Co02 O006 86.28(7) . . ?
O003 Co02 N009 171.41(8) . . ?
O003 Co02 N00A 93.93(8) . . ?
O003 Co02 C00K 90.10(9) . . ?
O006 Co02 N009 94.10(8) . . ?
O006 Co02 N00A 175.45(8) . . ?
O006 Co02 C00K 92.38(9) . . ?
N009 Co02 N00A 85.02(9) . . ?
N009 Co02 C00K 98.46(9) . . ?
N00A Co02 C00K 92.16(10) . . ?
C00E O003 Co02 127.68(15) . . ?
C00C O004 Co01 128.03(14) . . ?
C00D O005 Co01 128.00(16) . . ?
C00P O006 Co02 129.27(15) . . ?
C00F N007 Co01 112.83(15) . . ?
C00N N007 Co01 125.01(19) . . ?
C00N N007 C00F 122.1(2) . . ?
C00J N008 Co01 113.28(15) . . ?
C00Q N008 Co01 124.81(15) . . ?
C00Q N008 C00J 121.9(2) . . ?
C00L N009 Co02 125.17(18) . . ?
C00L N009 C00V 121.2(2) . . ?
C00V N009 Co02 113.47(17) . . ?
C011 N00A Co02 124.77(18) . . ?
C011 N00A C014 121.1(2) . . ?
C014 N00A Co02 113.70(17) . . ?
O004 C00C C00G 122.87(19) . . ?
O004 C00C C00M 119.1(2) . . ?
C00G C00C C00M 118.0(2) . . ?
O005 C00D C00I 122.5(2) . . ?
O005 C00D C018 119.0(2) . . ?
C00I C00D C018 118.5(2) . . ?
O003 C00E C00T 119.1(2) . . ?
O003 C00E C00U 122.0(2) . . ?
C00U C00E C00T 118.8(2) . . ?
C00J C00F N007 114.77(19) . . ?
C00J C00F C01I 118.9(3) . . ?
C01I C00F N007 126.3(2) . . ?
C00C C00G C00R 120.4(2) . . ?
C00Q C00G C00C 122.8(2) . . ?
C00Q C00G C00R 116.9(2) . . ?
N00B C00H C00K 177.4(3) . . ?
C00N C00I C00D 123.2(2) . . ?
C00N C00I C017 116.7(2) . . ?
C017 C00I C00D 120.1(3) . . ?
C00F C00J N008 113.7(2) . . ?
C01E C00J N008 125.6(2) . . ?
C01E C00J C00F 120.7(2) . . ?
Co02 C00K H00C 109.0 . . ?
Co02 C00K H00D 109.0 . . ?
C00H C00K Co02 112.99(16) . . ?
C00H C00K H00C 109.0 . . ?
C00H C00K H00D 109.0 . . ?
H00C C00K H00D 107.8 . . ?
N009 C00L H00L 116.8 . . ?
N009 C00L C00O 126.4(2) . . ?
C00O C00L H00L 116.8 . . ?
C00C C00M C016 120.0(2) . . ?
C01D C00M C00C 118.1(2) . . ?
C01D C00M C016 121.9(2) . . ?
N007 C00N C00I 126.5(2) . . ?
N007 C00N H00N 116.8 . . ?
C00I C00N H00N 116.8 . . ?
C00L C00O C00P 122.9(2) . . ?
C00L C00O C00Y 117.0(2) . . ?
C00Y C00O C00P 120.1(3) . . ?
O006 C00P C00O 121.5(2) . . ?
O006 C00P C00Z 119.7(2) . . ?
C00O C00P C00Z 118.8(2) . . ?
N008 C00Q C00G 126.7(2) . . ?
N008 C00Q H00Q 116.6 . . ?
C00G C00Q H00Q 116.6 . . ?
C00G C00R H00R 119.7 . . ?
C010 C00R C00G 120.6(2) . . ?
C010 C00R H00R 119.7 . . ?
Co01 C00S H00A 108.4 . . ?
Co01 C00S H00B 108.4 . . ?
H00A C00S H00B 107.5 . . ?
C00X C00S Co01 115.54(17) . . ?
C00X C00S H00A 108.4 . . ?
C00X C00S H00B 108.4 . . ?
C00E C00T C00W 120.8(2) . . ?
C015 C00T C00E 116.9(2) . . ?
C015 C00T C00W 122.2(2) . . ?
C011 C00U C00E 122.7(2) . . ?
C01F C00U C00E 120.1(3) . . ?
C01F C00U C011 117.1(2) . . ?
C014 C00V N009 114.0(2) . . ?
C01A C00V N009 126.1(3) . . ?
C01A C00V C014 119.8(3) . . ?
C00T C00W C01H 109.9(2) . . ?
C00T C00W C01J 109.9(2) . . ?
C00T C00W C01T 112.1(2) . . ?
C01H C00W C01J 110.4(2) . . ?
C01H C00W C01T 106.6(3) . . ?
C01J C00W C01T 107.9(3) . . ?
N013 C00X C00S 177.9(3) . . ?
C00O C00Y H00Y 119.9 . . ?
C019 C00Y C00O 120.3(3) . . ?
C019 C00Y H00Y 119.9 . . ?
C00P C00Z C01G 121.0(2) . . ?
C012 C00Z C00P 117.4(3) . . ?
C012 C00Z C01G 121.5(2) . . ?
C00R C010 H010 120.5 . . ?
C00R C010 C01D 119.0(2) . . ?
C01D C010 H010 120.5 . . ?
N00A C011 C00U 126.1(2) . . ?
N00A C011 H011 116.9 . . ?
C00U C011 H011 116.9 . . ?
C00Z C012 H012 118.1 . . ?
C00Z C012 C019 123.8(3) . . ?
C019 C012 H012 118.1 . . ?
C00V C014 N00A 113.1(2) . . ?
C01Q C014 N00A 126.8(3) . . ?
C01Q C014 C00V 120.1(3) . . ?
C00T C015 H015 118.1 . . ?
C00T C015 C01O 123.7(3) . . ?
C01O C015 H015 118.1 . . ?
C00M C016 C01P 110.0(2) . . ?
C00M C016 C01U 109.2(2) . . ?
C00M C016 C01W 112.1(2) . . ?
C01P C016 C01U 111.0(3) . . ?
C01P C016 C01W 106.6(3) . . ?
C01U C016 C01W 107.8(3) . . ?
C00I C017 H017 119.8 . . ?
C01K C017 C00I 120.5(3) . . ?
C01K C017 H017 119.8 . . ?
C00D C018 C01L 120.9(2) . . ?
C01M C018 C00D 117.7(3) . . ?
C01M C018 C01L 121.5(3) . . ?
C00Y C019 C012 119.4(3) . . ?
C00Y C019 H019 120.3 . . ?
C012 C019 H019 120.3 . . ?
C00V C01A H01W 120.5 . . ?
C01R C01A C00V 119.0(3) . . ?
C01R C01A H01W 120.5 . . ?
H01X C01B H01Y 109.5 . . ?
H01X C01B H 109.5 . . ?
H01Y C01B H 109.5 . . ?
C01G C01B H01X 109.5 . . ?
C01G C01B H01Y 109.5 . . ?
C01G C01B H 109.5 . . ?
H01Z C01C HA 109.5 . . ?
H01Z C01C HB 109.5 . . ?
HA C01C HB 109.5 . . ?
C01G C01C H01Z 109.5 . . ?
C01G C01C HA 109.5 . . ?
C01G C01C HB 109.5 . . ?
C00M C01D C010 123.9(2) . . ?
C00M C01D H01D 118.0 . . ?
C010 C01D H01D 118.0 . . ?
C00J C01E H01E 120.4 . . ?
C01N C01E C00J 119.2(3) . . ?
C01N C01E H01E 120.4 . . ?
C00U C01F H01 119.6 . . ?
C01O C01F C00U 120.9(3) . . ?
C01O C01F H01 119.6 . . ?
C00Z C01G C01C 108.8(2) . . ?
C00Z C01G C01Z 111.9(2) . . ?
C01B C01G C00Z 111.0(2) . . ?
C01B C01G C01C 110.3(2) . . ?
C01B C01G C01Z 107.5(3) . . ?
C01Z C01G C01C 107.3(2) . . ?
C00W C01H H1 109.5 . . ?
C00W C01H HC 109.5 . . ?
C00W C01H HD 109.5 . . ?
H1 C01H HC 109.5 . . ?
H1 C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
C00F C01I H01I 120.1 . . ?
C01V C01I C00F 119.8(3) . . ?
C01V C01I H01I 120.1 . . ?
C00W C01J H2 109.5 . . ?
C00W C01J HE 109.5 . . ?
C00W C01J HF 109.5 . . ?
H2 C01J HE 109.5 . . ?
H2 C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
C017 C01K H01K 120.3 . . ?
C017 C01K C01M 119.5(3) . . ?
C01M C01K H01K 120.3 . . ?
C01S C01L C018 109.8(2) . . ?
C01X C01L C018 109.8(3) . . ?
C01X C01L C01S 110.5(3) . . ?
C01X C01L C020 107.7(3) . . ?
C020 C01L C018 112.0(2) . . ?
C020 C01L C01S 107.1(3) . . ?
C018 C01M C01K 123.5(3) . . ?
C018 C01M H01M 118.2 . . ?
C01K C01M H01M 118.2 . . ?
C01E C01N H01N 119.8 . . ?
C01V C01N C01E 120.4(3) . . ?
C01V C01N H01N 119.8 . . ?
C015 C01O H3 120.2 . . ?
C01F C01O C015 119.5(3) . . ?
C01F C01O H3 120.2 . . ?
C016 C01P H01A 109.5 . . ?
C016 C01P H01B 109.5 . . ?
C016 C01P H01C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C014 C01Q H4 120.5 . . ?
C01Y C01Q C014 119.0(4) . . ?
C01Y C01Q H4 120.5 . . ?
C01A C01R H5 119.5 . . ?
C01Y C01R C01A 121.0(3) . . ?
C01Y C01R H5 119.5 . . ?
C01L C01S H01F 109.5 . . ?
C01L C01S H01G 109.5 . . ?
C01L C01S H01H 109.5 . . ?
H01F C01S H01G 109.5 . . ?
H01F C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
C00W C01T H6 109.5 . . ?
C00W C01T HG 109.5 . . ?
C00W C01T HH 109.5 . . ?
H6 C01T HG 109.5 . . ?
H6 C01T HH 109.5 . . ?
HG C01T HH 109.5 . . ?
C016 C01U H01J 109.5 . . ?
C016 C01U H01L 109.5 . . ?
C016 C01U H01O 109.5 . . ?
H01J C01U H01L 109.5 . . ?
H01J C01U H01O 109.5 . . ?
H01L C01U H01O 109.5 . . ?
C01I C01V C01N 121.0(3) . . ?
C01I C01V H01V 119.5 . . ?
C01N C01V H01V 119.5 . . ?
C016 C01W H01P 109.5 . . ?
C016 C01W H01Q 109.5 . . ?
C016 C01W H01R 109.5 . . ?
H01P C01W H01Q 109.5 . . ?
H01P C01W H01R 109.5 . . ?
H01Q C01W H01R 109.5 . . ?
C01L C01X H01S 109.5 . . ?
C01L C01X H01T 109.5 . . ?
C01L C01X H01U 109.5 . . ?
H01S C01X H01T 109.5 . . ?
H01S C01X H01U 109.5 . . ?
H01T C01X H01U 109.5 . . ?
C01Q C01Y H7 119.6 . . ?
C01R C01Y C01Q 120.7(3) . . ?
C01R C01Y H7 119.6 . . ?
C01G C01Z H8 109.5 . . ?
C01G C01Z HI 109.5 . . ?
C01G C01Z HJ 109.5 . . ?
H8 C01Z HI 109.5 . . ?
H8 C01Z HJ 109.5 . . ?
HI C01Z HJ 109.5 . . ?
C01L C020 H02A 109.5 . . ?
C01L C020 H02B 109.5 . . ?
C01L C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 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
Co01 O004 1.8928(14) . ?
Co01 O005 1.8914(16) . ?
Co01 N007 1.8882(18) . ?
Co01 N008 1.8840(19) . ?
Co01 C00S 1.969(2) . ?
Co02 O003 1.8707(15) . ?
Co02 O006 1.8742(16) . ?
Co02 N009 1.874(2) . ?
Co02 N00A 1.878(2) . ?
Co02 C00K 1.949(2) . ?
O003 C00E 1.302(3) . ?
O004 C00C 1.300(3) . ?
O005 C00D 1.303(3) . ?
O006 C00P 1.308(3) . ?
N007 C00F 1.413(3) . ?
N007 C00N 1.301(3) . ?
N008 C00J 1.421(3) . ?
N008 C00Q 1.300(3) . ?
N009 C00L 1.304(3) . ?
N009 C00V 1.409(3) . ?
N00A C011 1.301(3) . ?
N00A C014 1.419(3) . ?
N00B C00H 1.131(3) . ?
C00C C00G 1.422(3) . ?
C00C C00M 1.441(3) . ?
C00D C00I 1.428(3) . ?
C00D C018 1.435(4) . ?
C00E C00T 1.442(3) . ?
C00E C00U 1.420(3) . ?
C00F C00J 1.393(4) . ?
C00F C01I 1.403(3) . ?
C00G C00Q 1.415(3) . ?
C00G C00R 1.423(3) . ?
C00H C00K 1.431(3) . ?
C00I C00N 1.404(4) . ?
C00I C017 1.418(4) . ?
C00J C01E 1.386(4) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00L H00L 0.9300 . ?
C00L C00O 1.411(4) . ?
C00M C016 1.524(4) . ?
C00M C01D 1.370(3) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.426(3) . ?
C00O C00Y 1.422(3) . ?
C00P C00Z 1.433(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C010 1.352(4) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C00X 1.432(3) . ?
C00T C00W 1.522(4) . ?
C00T C015 1.383(3) . ?
C00U C011 1.415(4) . ?
C00U C01F 1.411(4) . ?
C00V C014 1.402(4) . ?
C00V C01A 1.390(4) . ?
C00W C01H 1.535(4) . ?
C00W C01J 1.537(4) . ?
C00W C01T 1.540(4) . ?
C00X N013 1.133(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C019 1.354(4) . ?
C00Z C012 1.381(3) . ?
C00Z C01G 1.536(4) . ?
C010 H010 0.9300 . ?
C010 C01D 1.396(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C019 1.397(4) . ?
C014 C01Q 1.391(4) . ?
C015 H015 0.9300 . ?
C015 C01O 1.395(4) . ?
C016 C01P 1.531(4) . ?
C016 C01U 1.531(5) . ?
C016 C01W 1.544(4) . ?
C017 H017 0.9300 . ?
C017 C01K 1.350(5) . ?
C018 C01L 1.536(4) . ?
C018 C01M 1.377(4) . ?
C019 H019 0.9300 . ?
C01A H01W 0.9300 . ?
C01A C01R 1.381(5) . ?
C01B H01X 0.9600 . ?
C01B H01Y 0.9600 . ?
C01B H 0.9600 . ?
C01B C01G 1.532(4) . ?
C01C H01Z 0.9600 . ?
C01C HA 0.9600 . ?
C01C HB 0.9600 . ?
C01C C01G 1.540(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01N 1.381(4) . ?
C01F H01 0.9300 . ?
C01F C01O 1.341(4) . ?
C01G C01Z 1.540(4) . ?
C01H H1 0.9600 . ?
C01H HC 0.9600 . ?
C01H HD 0.9600 . ?
C01I H01I 0.9300 . ?
C01I C01V 1.367(5) . ?
C01J H2 0.9600 . ?
C01J HE 0.9600 . ?
C01J HF 0.9600 . ?
C01K H01K 0.9300 . ?
C01K C01M 1.401(5) . ?
C01L C01S 1.536(4) . ?
C01L C01X 1.527(4) . ?
C01L C020 1.534(4) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01V 1.377(5) . ?
C01O H3 0.9300 . ?
C01P H01A 0.9600 . ?
C01P H01B 0.9600 . ?
C01P H01C 0.9600 . ?
C01Q H4 0.9300 . ?
C01Q C01Y 1.379(5) . ?
C01R H5 0.9300 . ?
C01R C01Y 1.379(6) . ?
C01S H01F 0.9600 . ?
C01S H01G 0.9600 . ?
C01S H01H 0.9600 . ?
C01T H6 0.9600 . ?
C01T HG 0.9600 . ?
C01T HH 0.9600 . ?
C01U H01J 0.9600 . ?
C01U H01L 0.9600 . ?
C01U H01O 0.9600 . ?
C01V H01V 0.9300 . ?
C01W H01P 0.9600 . ?
C01W H01Q 0.9600 . ?
C01W H01R 0.9600 . ?
C01X H01S 0.9600 . ?
C01X H01T 0.9600 . ?
C01X H01U 0.9600 . ?
C01Y H7 0.9300 . ?
C01Z H8 0.9600 . ?
C01Z HI 0.9600 . ?
C01Z HJ 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O004 C00C C00G 1.7(3) . . . . ?
Co01 O004 C00C C00M -178.27(15) . . . . ?
Co01 O005 C00D C00I -0.5(3) . . . . ?
Co01 O005 C00D C018 -179.85(17) . . . . ?
Co01 N007 C00F C00J 3.3(3) . . . . ?
Co01 N007 C00F C01I -177.1(2) . . . . ?
Co01 N007 C00N C00I 4.0(4) . . . . ?
Co01 N008 C00J C00F -1.4(2) . . . . ?
Co01 N008 C00J C01E 179.0(2) . . . . ?
Co01 N008 C00Q C00G -6.3(3) . . . . ?
Co02 O003 C00E C00T -164.38(16) . . . . ?
Co02 O003 C00E C00U 16.0(3) . . . . ?
Co02 O006 C00P C00O -5.2(3) . . . . ?
Co02 O006 C00P C00Z 176.53(15) . . . . ?
Co02 N009 C00L C00O -7.6(3) . . . . ?
Co02 N009 C00V C014 -9.4(3) . . . . ?
Co02 N009 C00V C01A 169.1(2) . . . . ?
Co02 N00A C011 C00U -3.6(4) . . . . ?
Co02 N00A C014 C00V -0.5(3) . . . . ?
Co02 N00A C014 C01Q -179.3(2) . . . . ?
O003 Co02 O006 C00P 170.15(18) . . . . ?
O003 Co02 N00A C011 12.3(2) . . . . ?
O003 Co02 N00A C014 -175.22(16) . . . . ?
O003 C00E C00T C00W 1.5(3) . . . . ?
O003 C00E C00T C015 -178.0(2) . . . . ?
O003 C00E C00U C011 -1.5(4) . . . . ?
O003 C00E C00U C01F 179.6(2) . . . . ?
O004 Co01 O005 C00D -176.5(2) . . . . ?
O004 Co01 N008 C00J -175.37(15) . . . . ?
O004 Co01 N008 C00Q 7.11(19) . . . . ?
O004 C00C C00G C00Q 1.6(3) . . . . ?
O004 C00C C00G C00R -179.2(2) . . . . ?
O004 C00C C00M C016 -1.0(3) . . . . ?
O004 C00C C00M C01D 179.7(2) . . . . ?
O005 Co01 O004 C00C 175.60(18) . . . . ?
O005 Co01 N007 C00F 176.07(16) . . . . ?
O005 Co01 N007 C00N -7.1(2) . . . . ?
O005 C00D C00I C00N -5.3(4) . . . . ?
O005 C00D C00I C017 176.0(2) . . . . ?
O005 C00D C018 C01L 5.1(4) . . . . ?
O005 C00D C018 C01M -174.9(2) . . . . ?
O006 Co02 O003 C00E 165.67(18) . . . . ?
O006 Co02 N009 C00L 7.43(19) . . . . ?
O006 Co02 N009 C00V -177.21(15) . . . . ?
O006 C00P C00Z C012 173.8(2) . . . . ?
O006 C00P C00Z C01G -8.4(3) . . . . ?
N007 Co01 O005 C00D 5.5(2) . . . . ?
N007 Co01 N008 C00J 2.58(15) . . . . ?
N007 Co01 N008 C00Q -174.93(19) . . . . ?
N007 C00F C00J N008 -1.3(3) . . . . ?
N007 C00F C00J C01E 178.3(2) . . . . ?
N007 C00F C01I C01V -179.3(3) . . . . ?
N008 Co01 O004 C00C -5.10(18) . . . . ?
N008 Co01 N007 C00F -3.24(16) . . . . ?
N008 Co01 N007 C00N 173.6(2) . . . . ?
N008 C00J C01E C01N -178.8(3) . . . . ?
N009 Co02 O006 C00P -1.24(18) . . . . ?
N009 Co02 N00A C011 -176.3(2) . . . . ?
N009 Co02 N00A C014 -3.78(17) . . . . ?
N009 C00L C00O C00P -0.4(4) . . . . ?
N009 C00L C00O C00Y 179.8(2) . . . . ?
N009 C00V C014 N00A 6.3(3) . . . . ?
N009 C00V C014 C01Q -174.7(2) . . . . ?
N009 C00V C01A C01R 176.4(3) . . . . ?
N00A Co02 O003 C00E -18.89(19) . . . . ?
N00A Co02 N009 C00L -168.1(2) . . . . ?
N00A Co02 N009 C00V 7.27(16) . . . . ?
N00A C014 C01Q C01Y 175.3(3) . . . . ?
C00C C00G C00Q N008 0.9(4) . . . . ?
C00C C00G C00R C010 -0.7(4) . . . . ?
C00C C00M C016 C01P 61.0(3) . . . . ?
C00C C00M C016 C01U -61.1(3) . . . . ?
C00C C00M C016 C01W 179.4(3) . . . . ?
C00C C00M C01D C010 -0.4(4) . . . . ?
C00D C00I C00N N007 3.5(4) . . . . ?
C00D C00I C017 C01K 0.4(4) . . . . ?
C00D C018 C01L C01S 54.7(3) . . . . ?
C00D C018 C01L C01X -67.0(3) . . . . ?
C00D C018 C01L C020 173.5(3) . . . . ?
C00D C018 C01M C01K -2.8(4) . . . . ?
C00E C00T C00W C01H 58.3(3) . . . . ?
C00E C00T C00W C01J -63.4(3) . . . . ?
C00E C00T C00W C01T 176.7(3) . . . . ?
C00E C00T C015 C01O -2.2(4) . . . . ?
C00E C00U C011 N00A -4.9(4) . . . . ?
C00E C00U C01F C01O -1.2(4) . . . . ?
C00F N007 C00N C00I -179.5(2) . . . . ?
C00F C00J C01E C01N 1.7(4) . . . . ?
C00F C01I C01V C01N 0.3(5) . . . . ?
C00G C00C C00M C016 179.0(2) . . . . ?
C00G C00C C00M C01D -0.3(3) . . . . ?
C00G C00R C010 C01D 0.0(4) . . . . ?
C00I C00D C018 C01L -174.3(2) . . . . ?
C00I C00D C018 C01M 5.6(4) . . . . ?
C00I C017 C01K C01M 2.6(5) . . . . ?
C00J N008 C00Q C00G 176.4(2) . . . . ?
C00J C00F C01I C01V 0.3(4) . . . . ?
C00J C01E C01N C01V -1.1(5) . . . . ?
C00K Co02 O003 C00E 73.29(19) . . . . ?
C00K Co02 O006 C00P -99.90(19) . . . . ?
C00K Co02 N009 C00L 100.5(2) . . . . ?
C00K Co02 N009 C00V -84.18(17) . . . . ?
C00K Co02 N00A C011 -78.0(2) . . . . ?
C00K Co02 N00A C014 94.53(17) . . . . ?
C00L N009 C00V C014 166.1(2) . . . . ?
C00L N009 C00V C01A -15.3(4) . . . . ?
C00L C00O C00P O006 7.1(3) . . . . ?
C00L C00O C00P C00Z -174.6(2) . . . . ?
C00L C00O C00Y C019 177.7(2) . . . . ?
C00M C00C C00G C00Q -178.4(2) . . . . ?
C00M C00C C00G C00R 0.8(3) . . . . ?
C00N N007 C00F C00J -173.6(2) . . . . ?
C00N N007 C00F C01I 6.0(4) . . . . ?
C00N C00I C017 C01K -178.3(3) . . . . ?
C00O C00P C00Z C012 -4.5(3) . . . . ?
C00O C00P C00Z C01G 173.3(2) . . . . ?
C00O C00Y C019 C012 -1.5(4) . . . . ?
C00P C00O C00Y C019 -2.0(4) . . . . ?
C00P C00Z C012 C019 1.1(4) . . . . ?
C00P C00Z C01G C01B 62.0(3) . . . . ?
C00P C00Z C01G C01C -59.6(3) . . . . ?
C00P C00Z C01G C01Z -177.9(2) . . . . ?
C00Q N008 C00J C00F 176.2(2) . . . . ?
C00Q N008 C00J C01E -3.4(4) . . . . ?
C00Q C00G C00R C010 178.6(2) . . . . ?
C00R C00G C00Q N008 -178.3(2) . . . . ?
C00R C010 C01D C00M 0.6(4) . . . . ?
C00S Co01 O004 C00C 85.60(19) . . . . ?
C00S Co01 O005 C00D -88.6(2) . . . . ?
C00S Co01 N007 C00F -93.76(17) . . . . ?
C00S Co01 N007 C00N 83.0(2) . . . . ?
C00S Co01 N008 C00J 96.68(16) . . . . ?
C00S Co01 N008 C00Q -80.8(2) . . . . ?
C00T C00E C00U C011 178.9(2) . . . . ?
C00T C00E C00U C01F 0.0(3) . . . . ?
C00T C015 C01O C01F 1.0(5) . . . . ?
C00U C00E C00T C00W -178.8(2) . . . . ?
C00U C00E C00T C015 1.7(3) . . . . ?
C00U C01F C01O C015 0.7(5) . . . . ?
C00V N009 C00L C00O 177.4(2) . . . . ?
C00V C014 C01Q C01Y -3.4(5) . . . . ?
C00V C01A C01R C01Y 0.6(5) . . . . ?
C00W C00T C015 C01O 178.3(3) . . . . ?
C00Y C00O C00P O006 -173.2(2) . . . . ?
C00Y C00O C00P C00Z 5.1(3) . . . . ?
C00Z C012 C019 C00Y 2.0(4) . . . . ?
C011 N00A C014 C00V 172.3(2) . . . . ?
C011 N00A C014 C01Q -6.5(4) . . . . ?
C011 C00U C01F C01O 179.8(3) . . . . ?
C012 C00Z C01G C01B -120.4(3) . . . . ?
C012 C00Z C01G C01C 118.1(3) . . . . ?
C012 C00Z C01G C01Z -0.3(4) . . . . ?
C014 N00A C011 C00U -175.5(2) . . . . ?
C014 C00V C01A C01R -5.2(4) . . . . ?
C014 C01Q C01Y C01R -1.2(6) . . . . ?
C015 C00T C00W C01H -122.2(3) . . . . ?
C015 C00T C00W C01J 116.1(3) . . . . ?
C015 C00T C00W C01T -3.8(4) . . . . ?
C016 C00M C01D C010 -179.7(3) . . . . ?
C017 C00I C00N N007 -177.8(3) . . . . ?
C017 C01K C01M C018 -1.4(5) . . . . ?
C018 C00D C00I C00N 174.1(2) . . . . ?
C018 C00D C00I C017 -4.6(4) . . . . ?
C01A C00V C014 N00A -172.3(2) . . . . ?
C01A C00V C014 C01Q 6.7(4) . . . . ?
C01A C01R C01Y C01Q 2.6(6) . . . . ?
C01D C00M C016 C01P -119.8(3) . . . . ?
C01D C00M C016 C01U 118.1(3) . . . . ?
C01D C00M C016 C01W -1.4(4) . . . . ?
C01E C01N C01V C01I 0.2(5) . . . . ?
C01F C00U C011 N00A 174.1(3) . . . . ?
C01G C00Z C012 C019 -176.7(2) . . . . ?
C01I C00F C00J N008 179.2(2) . . . . ?
C01I C00F C00J C01E -1.3(4) . . . . ?
C01L C018 C01M C01K 177.1(3) . . . . ?
C01M C018 C01L C01S -125.3(3) . . . . ?
C01M C018 C01L C01X 113.1(3) . . . . ?
C01M C018 C01L C020 -6.5(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 384.9 59.3 ?
