#------------------------------------------------------------------------------
#$Date: 2025-10-06 08:52:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302403 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575120.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_1575120
loop_
_publ_author_name
'James, Charles A.'
'Swindells, Jessica E.'
'Ellis, Harry'
'Arjariya, Richa'
'Jarvis, Samuel P.'
'Brookfield, Adam'
'Fielden, John'
_publ_section_title
;
 Anion controlled selectivity in oxygen reduction catalysed by a dinuclear
 cobalt N,O-Schiff base complex.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13201
_journal_page_last               13204
_journal_paper_doi               10.1039/d5cc02476e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H40 Co3 N2 O12, 1.5(C H4 O)'
_chemical_formula_sum            'C39.5 H46 Co3 N2 O13.5'
_chemical_formula_weight         941.57
_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   mixed
_audit_creation_date             2025-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.365(3)
_cell_angle_beta                 105.032(3)
_cell_angle_gamma                93.290(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5896(4)
_cell_length_b                   13.2720(5)
_cell_length_c                   14.6041(4)
_cell_measurement_reflns_used    10119
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      74.8200
_cell_measurement_theta_min      3.2770
_cell_volume                     2103.93(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -9.00   0.50    1.05    --  -47.45  33.00  37.00   52
  2  ω    -38.00 -13.00   0.50    4.22    --  -86.25  33.00  37.00   50
  3  ω    -42.00 -14.00   0.50    4.22    --  -86.25  45.00   0.00   56
  4  ω    -49.00 -21.00   0.50    4.22    --  -86.25  45.00 -30.00   56
  5  ω    -47.00 -13.00   0.50    4.22    --  -86.25  77.00 -90.00   68
  6  ω    -67.00 -16.00   0.50    4.22    --  -86.25  61.00  30.00  102
  7  ω    -86.00 -13.00   0.50    4.22    --  -86.25 125.00  90.00  146
  8  ω    -70.00 -13.00   0.50    4.22    --  -86.25  61.00 150.00  114
  9  ω   -120.00 -95.00   0.50    1.05    --  -47.45 -57.00 150.00   50
 10  ω   -120.00 -94.00   0.50    1.05    --  -47.45 -57.00  90.00   52
 11  ω   -120.00 -94.00   0.50    1.05    --  -47.45 -57.00 120.00   52
 12  ω   -142.00-116.00   0.50    4.22    --  -86.25 -94.00  30.00   52
 13  ω   -120.00 -95.00   0.50    1.05    --  -47.45-125.00   0.00   50
 14  ω   -119.00 -94.00   0.50    1.05    --  -47.45 -57.00 -90.00   50
 15  ω   -120.00 -34.00   0.50    1.05    --  -47.45 -33.00-120.00  172
 16  ω     35.00  97.00   0.50    1.05    --   47.45  33.00  37.00  124
 17  ω     94.00 119.00   0.50    1.05    --   47.45  57.00 120.00   50
 18  ω    125.00 168.00   0.50    4.22    --  106.49  33.00  37.00   86
 19  ω     93.00 119.00   0.50    4.22    --  106.49  33.00  37.00   52
 20  ω     93.00 174.00   0.50    4.22    --  106.49  15.00 150.00  162
 21  ω     80.00 105.00   0.50    4.22    --  106.49 -94.00 -60.00   50
 22  ω     81.00 111.00   0.50    4.22    --  106.49-125.00-150.00   60
 23  ω     75.00 101.00   0.50    4.22    --  106.49 -94.00-180.00   52
 24  ω     65.00 111.00   0.50    4.22    --  106.49-125.00-180.00   92
 25  ω     50.00  76.00   0.50    4.22    --  106.49-125.00-150.00   52
 26  ω     36.00 111.00   0.50    4.22    --  106.49-125.00 -90.00  150
 27  ω     51.00  88.00   0.50    4.22    --  106.49 -94.00  30.00   74
 28  ω     82.00 111.00   0.50    4.22    --  106.49-125.00  90.00   58
 29  ω     39.00 109.00   0.50    4.22    --  106.49-114.00 -27.10  140
 30  ω     36.00  63.00   0.50    4.22    --  106.49 -61.00-180.00   54
 31  ω     35.00  60.00   0.50    4.22    --  106.49 -61.00-120.00   50
 32  ω     35.00  68.00   0.50    4.22    --  106.49 -61.00 -60.00   66
 33  ω     35.00  63.00   0.50    4.22    --  106.49 -94.00 -60.00   56
 34  ω     40.00  97.00   0.50    4.22    --  106.49-100.00 -99.82  114
 35  ω     37.00  66.00   0.50    4.22    --  106.49 -61.00  30.00   58
 36  ω     35.00 103.00   0.50    4.22    --  106.49 -94.00   0.00  136
 37  ω     35.00  61.00   0.50    4.22    --  106.49-125.00  90.00   52
 38  ω     34.00  91.00   0.50    4.22    --  106.49 -94.00  90.00  114
 39  ω     35.00  67.00   0.50    4.22    --  106.49 -61.00 150.00   64
 40  ω    -21.00  38.00   0.50    1.05    --   47.45 -37.00 120.00  118
 41  ω    -15.00  38.00   0.50    1.05    --   47.45 -33.00-120.00  106
 42  ω     96.00 122.00   0.50    4.22    --  106.49  30.00-180.00   52
 43  ω    133.00 176.00   0.50    4.22    --  106.49  30.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0892783000
_diffrn_orient_matrix_UB_12      0.0693867000
_diffrn_orient_matrix_UB_13      0.0356581000
_diffrn_orient_matrix_UB_21      0.0545168000
_diffrn_orient_matrix_UB_22      0.0908435000
_diffrn_orient_matrix_UB_23      -0.0318093000
_diffrn_orient_matrix_UB_31      -0.0909739000
_diffrn_orient_matrix_UB_32      -0.0354885000
_diffrn_orient_matrix_UB_33      -0.1017856000
_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  0.0790
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24332
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.191
_diffrn_reflns_theta_min         3.226
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_recrystallization_method
'slow evaporation of a methanol solution'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1707P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6644
_reflns_number_total             8246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02476e2.cif
_cod_data_source_block           Co3MeBSIPOAc3
_cod_depositor_comments
'Adding full bibliography for 1575120--1575121.cif.'
_cod_original_formula_sum        'C39.50 H46 Co3 N2 O13.50'
_cod_database_code               1575120
_shelx_shelxl_version_number     2018/3
_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   0.868
_shelx_estimated_absorpt_t_min   0.323
_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, All O(H) groups
2. Restrained distances
 O12-H12
 0.85 with sigma of 0.01
 Co3-H12
 2.654169 with sigma of 0.02
 C38-H12
 1.881259 with sigma of 0.02
3. Others
 Fixed Sof: O13(0.5) H13A(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
4.a Ternary CH refined with riding coordinates:
 C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12A), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
4.e Idealised tetrahedral OH refined as rotating group:
 O13(H13A), O14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'on a glass fibre loop in Fomblin Y oil'
_olex2_submission_original_sample_id Co3LMeOAc3
_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 3.071
_oxdiff_exptl_absorpt_empirical_full_min 0.512
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
Co1 Co 0.73569(6) 0.51392(6) 0.65648(5) 0.0231(2) Uani 1 1 d . . . . .
Co2 Co 0.61026(6) 0.71659(6) 0.58100(5) 0.0246(2) Uani 1 1 d . . . . .
Co3 Co 0.68912(6) 0.70112(6) 0.82098(5) 0.0259(2) Uani 1 1 d D . . . .
O1 O 0.6434(3) 0.5437(3) 0.7581(2) 0.0250(6) Uani 1 1 d . . . . .
O2 O 0.7713(3) 0.4114(3) 0.5280(2) 0.0253(6) Uani 1 1 d . . . . .
O3 O 0.6517(3) 0.5746(3) 0.5487(2) 0.0256(6) Uani 1 1 d . . . . .
O4 O 0.5584(3) 0.6710(3) 0.4111(2) 0.0266(7) Uani 1 1 d . . . . .
O5 O 0.5638(3) 0.7276(3) 0.7052(2) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.7293(3) 0.8203(3) 0.5649(2) 0.0313(7) Uani 1 1 d . . . . .
O7 O 0.7736(5) 0.9378(4) 0.7075(3) 0.0618(13) Uani 1 1 d . . . . .
O8 O 0.6361(3) 0.7194(3) 0.9550(2) 0.0345(8) Uani 1 1 d . . . . .
O9 O 0.8113(3) 0.6730(3) 0.9444(2) 0.0348(8) Uani 1 1 d . . . . .
O10 O 0.8025(3) 0.6854(3) 0.7263(2) 0.0288(7) Uani 1 1 d . . . . .
O11 O 0.9245(3) 0.5684(3) 0.7079(2) 0.0293(7) Uani 1 1 d . . . . .
O12 O 0.7515(4) 0.8598(3) 0.8593(3) 0.0412(9) Uani 1 1 d D . . . .
H12 H 0.770(5) 0.8872(15) 0.816(2) 0.062 Uiso 1 1 d D U . . .
N1 N 0.7572(3) 0.3807(3) 0.7090(2) 0.0237(7) Uani 1 1 d . . . . .
N2 N 0.4542(3) 0.7861(3) 0.5441(3) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.6407(4) 0.4684(4) 0.8054(3) 0.0257(9) Uani 1 1 d . . . . .
C2 C 0.5782(4) 0.4737(4) 0.8765(3) 0.0299(10) Uani 1 1 d . . . . .
H2 H 0.534469 0.530831 0.890029 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5799(4) 0.3968(4) 0.9267(3) 0.0302(10) Uani 1 1 d . . . . .
H3 H 0.538175 0.402697 0.975313 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6410(4) 0.3102(4) 0.9083(3) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.6994(4) 0.3025(4) 0.8354(3) 0.0297(10) Uani 1 1 d . . . . .
H5 H 0.739132 0.243225 0.819628 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7001(4) 0.3819(4) 0.7847(3) 0.0251(9) Uani 1 1 d . . . . .
C7 C 0.8289(4) 0.3140(4) 0.6913(3) 0.0271(9) Uani 1 1 d . . . . .
H7 H 0.841313 0.264297 0.730036 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8935(4) 0.3075(4) 0.6167(3) 0.0256(9) Uani 1 1 d . . . . .
C9 C 0.8686(4) 0.3571(4) 0.5389(3) 0.0238(9) Uani 1 1 d . . . . .
C10 C 0.9406(4) 0.3474(4) 0.4747(3) 0.0289(10) Uani 1 1 d . . . . .
H10 H 0.924149 0.380733 0.422067 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0370(4) 0.2884(4) 0.4887(3) 0.0296(10) Uani 1 1 d . . . . .
H11 H 1.086992 0.283241 0.446010 0.035 Uiso 1 1 calc R U . . .
C12 C 1.0609(4) 0.2374(4) 0.5635(3) 0.0303(10) Uani 1 1 d . . . . .
H12A H 1.125058 0.195713 0.570867 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9904(4) 0.2478(4) 0.6275(3) 0.0295(10) Uani 1 1 d . . . . .
H13 H 1.007725 0.213902 0.679723 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7456(4) 0.4605(4) 0.4464(3) 0.0260(9) Uani 1 1 d . . . . .
H14A H 0.727660 0.407367 0.384047 0.031 Uiso 1 1 calc R U . . .
H14B H 0.815944 0.509141 0.450739 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6373(4) 0.5192(4) 0.4508(3) 0.0249(9) Uani 1 1 d . . . . .
H15 H 0.561692 0.469559 0.426773 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6347(4) 0.5938(4) 0.3853(3) 0.0290(10) Uani 1 1 d . . . . .
H16A H 0.716945 0.627296 0.395082 0.035 Uiso 1 1 calc R U . . .
H16B H 0.602241 0.556335 0.315938 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5514(4) 0.7530(4) 0.3668(3) 0.0297(10) Uani 1 1 d . . . . .
C18 C 0.6090(4) 0.7620(4) 0.2955(3) 0.0296(10) Uani 1 1 d . . . . .
H18 H 0.658245 0.711259 0.276657 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5936(5) 0.8457(5) 0.2525(4) 0.0368(11) Uani 1 1 d . . . . .
H19 H 0.633215 0.851518 0.204149 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5224(5) 0.9208(4) 0.2780(3) 0.0350(11) Uani 1 1 d . . . . .
H20 H 0.511847 0.976910 0.246870 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4664(5) 0.9126(4) 0.3501(3) 0.0348(11) Uani 1 1 d . . . . .
H21 H 0.417144 0.963756 0.368200 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4815(4) 0.8303(4) 0.3965(3) 0.0297(10) Uani 1 1 d . . . . .
C23 C 0.4276(4) 0.8360(4) 0.4773(3) 0.0281(9) Uani 1 1 d . . . . .
H23 H 0.367165 0.881040 0.480291 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4007(4) 0.8051(4) 0.6229(3) 0.0263(9) Uani 1 1 d . . . . .
C25 C 0.2969(4) 0.8532(4) 0.6228(3) 0.0294(10) Uani 1 1 d . . . . .
H25 H 0.252486 0.869813 0.564595 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2570(4) 0.8775(4) 0.7061(4) 0.0328(10) Uani 1 1 d . . . . .
C27 C 0.3216(4) 0.8479(4) 0.7892(4) 0.0340(11) Uani 1 1 d . . . . .
H27 H 0.295969 0.863681 0.846843 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4227(4) 0.7959(4) 0.7894(4) 0.0329(10) Uani 1 1 d . . . . .
H28 H 0.462881 0.774398 0.846226 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4650(4) 0.7752(4) 0.7081(3) 0.0265(9) Uani 1 1 d . . . . .
C30 C 0.6436(5) 0.2269(4) 0.9634(4) 0.0362(11) Uani 1 1 d . . . . .
H30A H 0.636019 0.158830 0.918512 0.054 Uiso 1 1 calc R U . . .
H30B H 0.576652 0.229597 0.992914 0.054 Uiso 1 1 calc R U . . .
H30C H 0.719937 0.237747 1.014722 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1492(5) 0.9367(5) 0.7063(4) 0.0395(12) Uani 1 1 d . . . . .
H31A H 0.155403 0.994607 0.675296 0.059 Uiso 1 1 calc R U . . .
H31B H 0.147237 0.963769 0.773730 0.059 Uiso 1 1 calc R U . . .
H31C H 0.075348 0.890082 0.670053 0.059 Uiso 1 1 calc R U . . .
C32 C 0.9082(4) 0.6598(4) 0.7424(3) 0.0296(10) Uani 1 1 d . . . . .
C33 C 1.0134(5) 0.7376(5) 0.8029(5) 0.0456(14) Uani 1 1 d . . . . .
H33A H 0.989589 0.807784 0.808170 0.068 Uiso 1 1 calc R U . . .
H33B H 1.079113 0.731351 0.771947 0.068 Uiso 1 1 calc R U . . .
H33C H 1.040538 0.724498 0.868219 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7733(4) 0.9095(4) 0.6213(4) 0.0330(10) Uani 1 1 d . . . . .
C35 C 0.8310(5) 0.9822(5) 0.5767(5) 0.0451(13) Uani 1 1 d . . . . .
H35A H 0.916224 0.972604 0.586532 0.068 Uiso 1 1 calc R U . . .
H35B H 0.824111 1.053985 0.607579 0.068 Uiso 1 1 calc R U . . .
H35C H 0.790679 0.967916 0.506600 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7379(4) 0.6946(4) 0.9948(3) 0.0338(11) Uani 1 1 d . . . . .
C37 C 0.7719(6) 0.6918(6) 1.1001(4) 0.0493(15) Uani 1 1 d . . . . .
H37A H 0.825666 0.638339 1.110195 0.074 Uiso 1 1 calc R U . . .
H37B H 0.699278 0.675510 1.119173 0.074 Uiso 1 1 calc R U . . .
H37C H 0.813229 0.759646 1.139923 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7196(8) 0.9392(6) 0.9254(6) 0.070(2) Uani 1 1 d D . . . .
H38A H 0.642426 0.959912 0.893500 0.105 Uiso 1 1 calc R U . . .
H38B H 0.781785 0.999118 0.946503 0.105 Uiso 1 1 calc R U . . .
H38C H 0.712505 0.913933 0.982237 0.105 Uiso 1 1 calc R U . . .
O13 O 0.9312(7) 1.1249(6) 0.8110(5) 0.0367(16) Uani 0.5 1 d . . P A 1
H13A H 0.867092 1.084931 0.782425 0.055 Uiso 0.5 1 calc R U P A 1
C39 C 0.9722(10) 1.1135(12) 0.9022(8) 0.051(3) Uani 0.5 1 d . . P A 1
H39A H 1.037578 1.069554 0.905554 0.076 Uiso 0.5 1 calc R U P A 1
H39B H 0.906717 1.080725 0.920947 0.076 Uiso 0.5 1 calc R U P A 1
H39C H 1.002230 1.181729 0.946797 0.076 Uiso 0.5 1 calc R U P A 1
O14 O 1.1535(3) 0.4923(4) 0.7281(3) 0.0467(10) Uani 1 1 d . . . . .
H14 H 1.089527 0.519801 0.715553 0.070 Uiso 1 1 calc R U . . .
C40 C 1.2326(5) 0.5513(6) 0.8162(4) 0.0479(14) Uani 1 1 d . . . . .
H40A H 1.192288 0.558294 0.868160 0.072 Uiso 1 1 calc R U . . .
H40B H 1.255924 0.620382 0.808282 0.072 Uiso 1 1 calc R U . . .
H40C H 1.304506 0.516304 0.833549 0.072 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
O1 Co1 O2 151.22(13) . . ?
O1 Co1 O10 79.04(12) . . ?
O1 Co1 O11 115.43(12) . . ?
O1 Co1 N1 80.82(14) . . ?
O2 Co1 O10 129.25(12) . . ?
O3 Co1 O1 105.74(12) . . ?
O3 Co1 O2 77.89(12) . . ?
O3 Co1 O10 80.67(13) . . ?
O3 Co1 O11 112.04(14) . . ?
O3 Co1 N1 146.34(14) . . ?
O11 Co1 O2 88.09(12) . . ?
O11 Co1 O10 58.87(12) . . ?
N1 Co1 O2 81.47(13) . . ?
N1 Co1 O10 132.66(13) . . ?
N1 Co1 O11 93.40(14) . . ?
O3 Co2 O4 75.46(12) . . ?
O3 Co2 O5 104.71(13) . . ?
O3 Co2 O6 112.15(14) . . ?
O3 Co2 N2 134.48(14) . . ?
O5 Co2 O4 149.86(13) . . ?
O5 Co2 N2 81.55(14) . . ?
O6 Co2 O4 82.93(13) . . ?
O6 Co2 O5 122.70(14) . . ?
O6 Co2 N2 100.34(15) . . ?
N2 Co2 O4 78.00(13) . . ?
O1 Co3 O8 102.85(14) . . ?
O1 Co3 O9 91.95(14) . . ?
O1 Co3 O10 81.88(13) . . ?
O1 Co3 O12 167.56(14) . . ?
O1 Co3 C36 98.77(16) . . ?
O5 Co3 O1 87.86(13) . . ?
O5 Co3 O8 115.38(13) . . ?
O5 Co3 O9 176.88(13) . . ?
O5 Co3 O10 84.74(12) . . ?
O5 Co3 O12 87.94(15) . . ?
O5 Co3 C36 146.19(15) . . ?
O8 Co3 C36 30.81(15) . . ?
O9 Co3 O8 61.63(13) . . ?
O9 Co3 O10 98.31(13) . . ?
O9 Co3 C36 30.83(15) . . ?
O10 Co3 O8 159.26(13) . . ?
O10 Co3 C36 128.93(15) . . ?
O12 Co3 O8 89.53(15) . . ?
O12 Co3 O9 92.87(16) . . ?
O12 Co3 O10 86.08(15) . . ?
O12 Co3 C36 91.21(16) . . ?
Co1 O1 Co3 104.41(14) . . ?
C1 O1 Co1 113.2(3) . . ?
C1 O1 Co3 126.4(3) . . ?
C9 O2 Co1 120.5(3) . . ?
C9 O2 C14 116.9(3) . . ?
C14 O2 Co1 109.7(3) . . ?
Co2 O3 Co1 118.46(15) . . ?
C15 O3 Co1 118.8(3) . . ?
C15 O3 Co2 122.3(3) . . ?
C16 O4 Co2 106.2(2) . . ?
C17 O4 Co2 115.3(3) . . ?
C17 O4 C16 117.5(4) . . ?
Co2 O5 Co3 117.00(15) . . ?
C29 O5 Co2 114.4(3) . . ?
C29 O5 Co3 126.6(3) . . ?
C34 O6 Co2 127.9(3) . . ?
C36 O8 Co3 88.0(3) . . ?
C36 O9 Co3 91.0(3) . . ?
Co3 O10 Co1 94.47(13) . . ?
C32 O10 Co1 87.2(3) . . ?
C32 O10 Co3 128.1(3) . . ?
C32 O11 Co1 93.7(3) . . ?
Co3 O12 H12 118.3(17) . . ?
C38 O12 Co3 127.9(5) . . ?
C38 O12 H12 107.3(17) . . ?
C6 N1 Co1 111.1(3) . . ?
C7 N1 Co1 126.3(3) . . ?
C7 N1 C6 121.5(4) . . ?
C23 N2 Co2 125.7(3) . . ?
C23 N2 C24 120.1(4) . . ?
C24 N2 Co2 110.7(3) . . ?
O1 C1 C2 121.4(4) . . ?
O1 C1 C6 120.3(4) . . ?
C6 C1 C2 118.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C30 122.0(4) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C30 120.1(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 N1 114.7(4) . . ?
C1 C6 C5 120.7(4) . . ?
C5 C6 N1 124.6(4) . . ?
N1 C7 H7 117.2 . . ?
N1 C7 C8 125.7(4) . . ?
C8 C7 H7 117.2 . . ?
C9 C8 C7 125.9(4) . . ?
C13 C8 C7 115.3(4) . . ?
C13 C8 C9 118.8(4) . . ?
O2 C9 C8 117.6(4) . . ?
O2 C9 C10 122.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12A 120.3 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12A 120.3 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
O2 C14 H14A 110.2 . . ?
O2 C14 H14B 110.2 . . ?
O2 C14 C15 107.7(3) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
O3 C15 C14 109.3(3) . . ?
O3 C15 H15 110.2 . . ?
O3 C15 C16 110.4(4) . . ?
C14 C15 H15 110.2 . . ?
C16 C15 C14 106.5(3) . . ?
C16 C15 H15 110.2 . . ?
O4 C16 C15 107.2(3) . . ?
O4 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O4 C17 C18 123.4(4) . . ?
O4 C17 C22 116.7(4) . . ?
C18 C17 C22 119.9(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(5) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 125.2(4) . . ?
C21 C22 C17 119.0(4) . . ?
C21 C22 C23 115.7(4) . . ?
N2 C23 C22 126.1(4) . . ?
N2 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
C25 C24 N2 125.2(4) . . ?
C25 C24 C29 120.0(4) . . ?
C29 C24 N2 114.8(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 C31 120.5(5) . . ?
C27 C26 C31 121.7(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
O5 C29 C24 118.4(4) . . ?
O5 C29 C28 123.2(4) . . ?
C28 C29 C24 118.4(4) . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 120.5(5) . . ?
O11 C32 O10 119.7(4) . . ?
O11 C32 C33 119.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 115.2(5) . . ?
O7 C34 O6 125.7(5) . . ?
O7 C34 C35 119.1(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 Co3 61.2(2) . . ?
O8 C36 C37 120.6(5) . . ?
O9 C36 Co3 58.2(2) . . ?
O9 C36 O8 119.3(4) . . ?
O9 C36 C37 120.1(5) . . ?
C37 C36 Co3 178.0(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 H38A 109.5 . . ?
O12 C38 H38B 109.5 . . ?
O12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O13 H13A 109.5 . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39B 109.5 . . ?
O13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 H14 109.5 . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Co1 O1 2.031(3) . ?
Co1 O2 2.218(3) . ?
Co1 O3 1.978(3) . ?
Co1 O10 2.283(4) . ?
Co1 O11 2.147(3) . ?
Co1 N1 2.075(4) . ?
Co2 O3 1.960(3) . ?
Co2 O4 2.329(3) . ?
Co2 O5 2.001(3) . ?
Co2 O6 1.986(4) . ?
Co2 N2 2.076(4) . ?
Co3 O1 2.071(3) . ?
Co3 O5 2.032(3) . ?
Co3 O8 2.169(3) . ?
Co3 O9 2.102(3) . ?
Co3 O10 2.129(3) . ?
Co3 O12 2.093(4) . ?
Co3 C36 2.474(5) . ?
O1 C1 1.334(6) . ?
O2 C9 1.366(5) . ?
O2 C14 1.450(5) . ?
O3 C15 1.424(5) . ?
O4 C16 1.443(5) . ?
O4 C17 1.377(6) . ?
O5 C29 1.344(5) . ?
O6 C34 1.278(6) . ?
O7 C34 1.233(6) . ?
O8 C36 1.268(6) . ?
O9 C36 1.268(6) . ?
O10 C32 1.266(6) . ?
O11 C32 1.255(6) . ?
O12 H12 0.861(10) . ?
O12 C38 1.404(8) . ?
N1 C6 1.426(5) . ?
N1 C7 1.281(6) . ?
N2 C23 1.278(6) . ?
N2 C24 1.427(6) . ?
C1 C2 1.404(6) . ?
C1 C6 1.391(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(7) . ?
C4 C5 1.391(6) . ?
C4 C30 1.498(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.466(6) . ?
C8 C9 1.406(6) . ?
C8 C13 1.406(6) . ?
C9 C10 1.399(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12A 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.514(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.395(6) . ?
C17 C22 1.408(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(7) . ?
C22 C23 1.462(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 C29 1.422(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C26 C27 1.398(7) . ?
C26 C31 1.514(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.497(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.492(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.495(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O13 H13A 0.8400 . ?
O13 C39 1.337(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C40 1.408(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O7 0.861(10) 1.86(2) 2.703(6) 167(6) . yes
O13 H13A O7 0.84 2.10 2.867(9) 151.7 . yes
O14 H14 O11 0.84 2.04 2.860(5) 166.4 . yes
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
Co1 O1 C1 C2 -178.2(3) . . . . ?
Co1 O1 C1 C6 1.6(5) . . . . ?
Co1 O2 C9 C8 43.4(5) . . . . ?
Co1 O2 C9 C10 -138.3(4) . . . . ?
Co1 O2 C14 C15 -36.1(4) . . . . ?
Co1 O3 C15 C14 -33.2(4) . . . . ?
Co1 O3 C15 C16 -150.1(3) . . . . ?
Co1 O10 C32 O11 7.0(4) . . . . ?
Co1 O10 C32 C33 -172.5(5) . . . . ?
Co1 O11 C32 O10 -7.5(4) . . . . ?
Co1 O11 C32 C33 172.0(4) . . . . ?
Co1 N1 C6 C1 1.6(4) . . . . ?
Co1 N1 C6 C5 -179.6(4) . . . . ?
Co1 N1 C7 C8 -12.1(6) . . . . ?
Co2 O3 C15 C14 138.6(3) . . . . ?
Co2 O3 C15 C16 21.7(4) . . . . ?
Co2 O4 C16 C15 43.4(4) . . . . ?
Co2 O4 C17 C18 129.7(4) . . . . ?
Co2 O4 C17 C22 -50.4(5) . . . . ?
Co2 O5 C29 C24 4.4(5) . . . . ?
Co2 O5 C29 C28 -176.0(4) . . . . ?
Co2 O6 C34 O7 19.1(7) . . . . ?
Co2 O6 C34 C35 -162.4(3) . . . . ?
Co2 N2 C23 C22 18.4(7) . . . . ?
Co2 N2 C24 C25 178.3(4) . . . . ?
Co2 N2 C24 C29 1.2(5) . . . . ?
Co3 O1 C1 C2 51.2(5) . . . . ?
Co3 O1 C1 C6 -129.0(4) . . . . ?
Co3 O5 C29 C24 167.7(3) . . . . ?
Co3 O5 C29 C28 -12.7(7) . . . . ?
Co3 O8 C36 O9 -0.6(5) . . . . ?
Co3 O8 C36 C37 178.8(5) . . . . ?
Co3 O9 C36 O8 0.6(5) . . . . ?
Co3 O9 C36 C37 -178.8(5) . . . . ?
Co3 O10 C32 O11 100.5(5) . . . . ?
Co3 O10 C32 C33 -79.0(6) . . . . ?
O1 C1 C2 C3 -177.8(4) . . . . ?
O1 C1 C6 N1 -2.2(6) . . . . ?
O1 C1 C6 C5 179.0(4) . . . . ?
O2 C9 C10 C11 -178.3(4) . . . . ?
O2 C14 C15 O3 44.5(5) . . . . ?
O2 C14 C15 C16 163.8(4) . . . . ?
O3 C15 C16 O4 -44.0(4) . . . . ?
O4 C17 C18 C19 177.9(4) . . . . ?
O4 C17 C22 C21 -176.8(4) . . . . ?
O4 C17 C22 C23 7.1(7) . . . . ?
N1 C7 C8 C9 -14.9(7) . . . . ?
N1 C7 C8 C13 163.5(4) . . . . ?
N2 C24 C25 C26 -173.9(4) . . . . ?
N2 C24 C29 O5 -3.7(6) . . . . ?
N2 C24 C29 C28 176.7(4) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C1 C6 N1 177.6(4) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C2 C3 C4 C30 179.5(5) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C4 C5 C6 N1 -179.9(4) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C6 N1 C7 C8 -178.8(4) . . . . ?
C6 C1 C2 C3 2.4(6) . . . . ?
C7 N1 C6 C1 170.1(4) . . . . ?
C7 N1 C6 C5 -11.1(6) . . . . ?
C7 C8 C9 O2 -4.1(7) . . . . ?
C7 C8 C9 C10 177.6(4) . . . . ?
C7 C8 C13 C12 -178.3(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 O2 C14 C15 -178.0(4) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C11 C12 C13 -2.1(7) . . . . ?
C11 C12 C13 C8 1.3(7) . . . . ?
C13 C8 C9 O2 177.6(4) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
C14 O2 C9 C8 -178.9(4) . . . . ?
C14 O2 C9 C10 -0.6(6) . . . . ?
C14 C15 C16 O4 -162.5(3) . . . . ?
C16 O4 C17 C18 3.3(6) . . . . ?
C16 O4 C17 C22 -176.8(4) . . . . ?
C17 O4 C16 C15 174.2(4) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C17 C22 C23 N2 14.9(7) . . . . ?
C18 C17 C22 C21 3.2(7) . . . . ?
C18 C17 C22 C23 -173.0(4) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 C17 -2.2(7) . . . . ?
C20 C21 C22 C23 174.3(4) . . . . ?
C21 C22 C23 N2 -161.4(5) . . . . ?
C22 C17 C18 C19 -2.0(7) . . . . ?
C23 N2 C24 C25 18.2(7) . . . . ?
C23 N2 C24 C29 -158.8(4) . . . . ?
C24 N2 C23 C22 175.3(4) . . . . ?
C24 C25 C26 C27 -2.7(8) . . . . ?
C24 C25 C26 C31 175.5(5) . . . . ?
C25 C24 C29 O5 179.1(4) . . . . ?
C25 C24 C29 C28 -0.5(7) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C27 C28 C29 2.4(8) . . . . ?
C27 C28 C29 O5 178.3(5) . . . . ?
C27 C28 C29 C24 -2.1(8) . . . . ?
C29 C24 C25 C26 3.0(8) . . . . ?
C30 C4 C5 C6 -178.4(4) . . . . ?
C31 C26 C27 C28 -178.2(5) . . . . ?
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 0.000 0.500 0.000 88.0 21.2 '2 H2O'
2 0.500 0.000 1.000 34.0 5.4 '0.5 H2O'
