#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:48:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557723.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_1557723
loop_
_publ_author_name
'Weder, Nicola'
'Probst, Benjamin'
'Sévery, Laurent'
'Fernández-Terán, Ricardo J.'
'Beckord, Jan'
'Blacque, Olivier'
'Tilley, S. David'
'Hamm, Peter'
'Osterwalder, Jürg'
'Alberto, Roger'
_publ_section_title
;
 Mechanistic insights into photocatalysis and over two days of stable H2
 generation in electrocatalysis by a molecular cobalt catalyst immobilized
 on TiO2
;
_journal_issue                   8
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2549
_journal_page_last               2560
_journal_paper_doi               10.1039/D0CY00330A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety
'C24 H20 Br2 Co N4 O2, 0.5(C2 H4 O6 S2), C2 H6 O S, H2 O'
_chemical_formula_sum            'C27 H30 Br2 Co N4 O7 S2'
_chemical_formula_weight         805.42
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.981(3)
_cell_angle_beta                 96.136(3)
_cell_angle_gamma                103.720(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1545(3)
_cell_length_b                   11.7917(5)
_cell_length_c                   16.3115(4)
_cell_measurement_reflns_used    10672
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.4
_cell_measurement_theta_min      2.9
_cell_volume                     1421.47(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  21.00   0.50    8.00    --  -51.81  77.00   0.00  188
  2  ω    -77.00 -11.00   0.50   32.00    --  -86.25  45.00 -30.00  132
  3  ω    -90.00 -10.00   0.50   32.00    --  -86.25 111.00  60.00  160
  4  ω    -95.00  -9.00   0.50    8.00    --  -51.81 125.00 120.00  172
  5  ω   -131.00 -43.00   0.50    8.00    --  -51.81 -19.00 120.00  176
  6  ω   -127.00 -82.00   0.50    8.00    --  -51.81 -99.00  90.00   90
  7  ω   -127.00 -82.00   0.50    8.00    --  -51.81 -99.00   0.00   90
  8  ω   -127.00 -82.00   0.50    8.00    --  -51.81 -99.00 -60.00   90
  9  ω   -124.00 -38.00   0.50    8.00    --  -51.81 -57.00-150.00  172
 10  ω   -126.00 -70.00   0.50    8.00    --  -51.81-125.00-180.00  112
 11  ω     35.00 129.00   0.50   32.00    --  107.75 -77.00  90.00  188
 12  ω     72.00 105.00   0.50   32.00    --  107.75 -94.00  90.00   66
 13  ω     71.00 113.00   0.50   32.00    --  107.75-111.00  60.00   84
 14  ω     57.00 106.00   0.50   32.00    --  107.75-111.00  90.00   98
 15  ω     38.00  69.00   0.50   32.00    --  107.75 -94.00  90.00   62
 16  ω     32.00  77.00   0.50   32.00    --  107.75 -45.00 150.00   90
 17  ω     41.00  67.00   0.50   32.00    --  107.75 -30.00  90.00   52
 18  ω     45.00  70.00   0.50   32.00    --  107.75 -15.00  30.00   50
 19  ω     83.00 117.00   0.50   32.00    --  107.75 -15.00  30.00   68
 20  ω    106.00 174.00   0.50   32.00    --  107.75  15.00  30.00  136
 21  ω    121.00 171.00   0.50   32.00    --  107.75  30.00  60.00  100
 22  ω     98.00 178.00   0.50   32.00    --  107.75  15.00 -60.00  160
 23  ω     83.00 117.00   0.50   32.00    --  107.75 -61.00 -60.00   68
 24  ω     82.00 114.00   0.50   32.00    --  107.75-111.00 -90.00   64
 25  ω     69.00 115.00   0.50   32.00    --  107.75-111.00-180.00   92
 26  ω     45.00 127.00   0.50   32.00    --  107.75 -77.00 -60.00  164
 27  ω     48.00  97.00   0.50   32.00    --  107.75 -94.00 -90.00   98
 28  ω     46.00 108.00   0.50   32.00    --  107.75 -94.00 -60.00  124
 29  ω     38.00  65.00   0.50   32.00    --  107.75 -61.00 -60.00   54
 30  ω     34.00  61.00   0.50   32.00    --  107.75 -30.00-120.00   54
 31  ω     34.00  74.00   0.50   32.00    --  107.75 -45.00 -60.00   80
 32  ω     32.00  69.00   0.50   32.00    --  107.75 -30.00   0.00   74
 33  ω     33.00  66.00   0.50   32.00    --  107.75 -30.00 -60.00   66
 34  ω     34.00  66.00   0.50   32.00    --  107.75 -30.00 -30.00   64
 35  ω     33.00  71.00   0.50   32.00    --  107.75 -94.00-120.00   76
 36  ω     32.00 102.00   0.50   32.00    --  107.75 -94.00-180.00  140
 37  ω     38.00  79.00   0.50   32.00    --  107.75-111.00 -90.00   82
 38  ω     35.00  72.00   0.50   32.00    --  107.75 -45.00  60.00   74
 39  ω     32.00  71.00   0.50   32.00    --  107.75 -45.00  90.00   78
 40  ω     36.00  62.00   0.50   32.00    --  107.75 -30.00 120.00   52
 41  ω     35.00  66.00   0.50   32.00    --  107.75 -30.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183580000
_diffrn_orient_matrix_UB_12      0.1329698000
_diffrn_orient_matrix_UB_13      0.0295080000
_diffrn_orient_matrix_UB_21      -0.1876882000
_diffrn_orient_matrix_UB_22      -0.0512202000
_diffrn_orient_matrix_UB_23      0.0077570000
_diffrn_orient_matrix_UB_31      0.0612257000
_diffrn_orient_matrix_UB_32      0.0154552000
_diffrn_orient_matrix_UB_33      0.0965306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21345
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0412
_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)+(0.0510P)²+3.0667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4879
_reflns_number_total             5801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00330a2.cif
_cod_data_source_block           Co(III)-9
_cod_depositor_comments
;Adding full bibliography for 1557722--1557724.cif.

 Adding full bibliography for 1557722--1557724.cif.
;
_cod_original_cell_volume        1421.47(9)
_cod_database_code               1557723
_shelx_shelxl_version_number     2017/1
_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   0.827
_shelx_estimated_absorpt_t_min   0.410
_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 C(H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7A
 0.82 with sigma of 0.01
 O7-H7B
 0.82 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
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
Br1 Br 0.70421(5) 0.60774(4) 0.37686(3) 0.02855(12) Uani 1 1 d . . . . .
Br2 Br 0.27846(5) 0.34155(4) 0.12031(2) 0.02550(11) Uani 1 1 d . . . . .
C1 C 0.6765(4) 0.6252(3) 0.1548(2) 0.0198(7) Uani 1 1 d . . . . .
C2 C 0.8193(5) 0.6609(4) 0.1193(2) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.839459 0.733610 0.106006 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9315(5) 0.5889(4) 0.1038(3) 0.0272(8) Uani 1 1 d . . . . .
H3 H 1.027561 0.612708 0.080343 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8990(5) 0.4805(4) 0.1237(2) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.970276 0.428858 0.112088 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7583(4) 0.4512(3) 0.1612(2) 0.0202(7) Uani 1 1 d . . . . .
C6 C 0.7167(4) 0.3427(3) 0.1895(2) 0.0208(7) Uani 1 1 d . . . . .
C7 C 0.7962(5) 0.2494(4) 0.1682(3) 0.0273(8) Uani 1 1 d . . . . .
H7 H 0.878957 0.251367 0.133234 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7504(5) 0.1525(4) 0.2001(3) 0.0310(9) Uani 1 1 d . . . . .
H8 H 0.800521 0.087647 0.186184 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6290(5) 0.1540(4) 0.2529(3) 0.0269(8) Uani 1 1 d . . . . .
H9 H 0.598028 0.090025 0.275293 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5530(5) 0.2498(3) 0.2729(2) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.4392(5) 0.2542(4) 0.3413(2) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.5597(5) 0.3132(4) 0.4321(2) 0.0286(8) Uani 1 1 d . . . . .
H12A H 0.492620 0.315850 0.477154 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.624746 0.396172 0.439323 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.637006 0.264297 0.436270 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.3071(4) 0.3270(3) 0.3439(2) 0.0219(7) Uani 1 1 d . . . . .
C14 C 0.1683(5) 0.2948(4) 0.3834(3) 0.0286(8) Uani 1 1 d . . . . .
H14 H 0.150411 0.223896 0.398954 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0571(5) 0.3678(4) 0.3995(3) 0.0307(9) Uani 1 1 d . . . . .
H15 H -0.036653 0.345961 0.425038 0.037 Uiso 1 1 calc R . . . .
C16 C 0.0877(5) 0.4741(4) 0.3771(3) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.016600 0.525907 0.388499 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2256(5) 0.5013(4) 0.3374(2) 0.0224(7) Uani 1 1 d . . . . .
C18 C 0.2673(5) 0.6099(3) 0.3092(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.1913(5) 0.7055(4) 0.3324(3) 0.0294(8) Uani 1 1 d . . . . .
H19 H 0.110758 0.704971 0.368647 0.035 Uiso 1 1 calc R . . . .
C20 C 0.2380(6) 0.8014(4) 0.3004(3) 0.0327(9) Uani 1 1 d . . . . .
H20 H 0.189892 0.867293 0.315277 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3569(5) 0.7988(4) 0.2462(3) 0.0279(8) Uani 1 1 d . . . . .
H21 H 0.387964 0.862734 0.223788 0.033 Uiso 1 1 calc R . . . .
C22 C 0.4302(5) 0.7013(3) 0.2249(2) 0.0218(7) Uani 1 1 d . . . . .
C23 C 0.5413(5) 0.6959(3) 0.1548(2) 0.0212(7) Uani 1 1 d . . . . .
C24 C 0.4165(5) 0.6293(4) 0.0654(2) 0.0270(8) Uani 1 1 d . . . . .
H24A H 0.331576 0.672532 0.061347 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.360538 0.545362 0.060289 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.479527 0.628565 0.018889 0.040 Uiso 1 1 calc GR . . . .
Co1 Co 0.49080(7) 0.47536(5) 0.24855(4) 0.01638(13) Uani 1 1 d . . . . .
N1 N 0.6506(4) 0.5239(3) 0.17845(18) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.5941(4) 0.3428(3) 0.23986(18) 0.0188(6) Uani 1 1 d . . . . .
N3 N 0.3320(4) 0.4282(3) 0.31937(18) 0.0196(6) Uani 1 1 d . . . . .
N4 N 0.3880(4) 0.6089(3) 0.25766(18) 0.0182(6) Uani 1 1 d . . . . .
O1 O 0.3551(4) 0.1302(3) 0.33444(18) 0.0289(6) Uani 1 1 d . . . . .
H1 H 0.293812 0.093074 0.285569 0.043 Uiso 1 1 calc GR . . . .
O2 O 0.6267(4) 0.8193(2) 0.16438(19) 0.0289(6) Uani 1 1 d . . . . .
H2A H 0.601918 0.831394 0.118344 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.6876(8) 0.9288(5) 0.4780(4) 0.0541(13) Uani 1 1 d . . . . .
H26A H 0.783499 0.910584 0.505455 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.605999 0.852583 0.439754 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.633613 0.971744 0.522390 0.081 Uiso 1 1 calc GR . . . .
H7A H 0.417(8) 0.111(7) 0.014(4) 0.081 Uiso 1 1 d DR . . . .
H7B H 0.539(7) 0.088(6) -0.040(5) 0.081 Uiso 1 1 d DR . . . .
C27 C 0.8795(7) 0.9335(6) 0.3546(3) 0.0528(13) Uani 1 1 d . . . . .
H27A H 0.925400 0.970640 0.314178 0.079 Uiso 1 1 calc GR . . . .
H27B H 0.805187 0.851204 0.322643 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.972273 0.928840 0.393872 0.079 Uiso 1 1 calc GR . . . .
O6 O 0.8883(5) 1.1394(4) 0.4770(3) 0.0596(10) Uani 1 1 d . . . . .
S2 S 0.76166(17) 1.02464(12) 0.41569(8) 0.0454(3) Uani 1 1 d . . . . .
C25 C -0.0030(5) 0.0087(4) 0.0475(3) 0.0326(9) Uani 1 1 d . . . . .
H25A H -0.118086 -0.032663 0.051766 0.039 Uiso 1 1 calc R . . . .
H25B H 0.021050 0.096710 0.080457 0.039 Uiso 1 1 calc R . . . .
O3 O 0.1059(4) -0.1823(3) 0.0451(2) 0.0401(7) Uani 1 1 d . . . . .
O4 O 0.1242(4) -0.0238(3) 0.1861(2) 0.0435(8) Uani 1 1 d . . . . .
O5 O 0.3167(4) 0.0167(3) 0.0899(2) 0.0406(7) Uani 1 1 d . . . . .
S1 S 0.14711(13) -0.05140(10) 0.09532(7) 0.0315(2) Uani 1 1 d . . . . .
O7 O 0.4690(5) 0.1275(4) -0.0237(3) 0.0568(10) Uani 1 1 d D . . . .
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'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0091
0 0 1 0.0141
0 -1 0 0.0040
0 1 0 0.0110
5 2 -2 0.0374
-5 -2 2 0.0474
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C23 117.2(3) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C23 121.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 123.1(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 114.4(3) . . ?
C7 C6 C5 123.3(3) . . ?
N2 C6 C5 114.1(3) . . ?
N2 C6 C7 122.5(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.3(3) . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C11 121.6(3) . . ?
C10 C11 C12 107.0(3) . . ?
C10 C11 C13 119.1(3) . . ?
C13 C11 C12 106.3(3) . . ?
O1 C11 C10 108.8(3) . . ?
O1 C11 C12 105.6(3) . . ?
O1 C11 C13 109.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 117.0(3) . . ?
N3 C13 C11 122.2(3) . . ?
N3 C13 C14 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 123.0(3) . . ?
N3 C17 C16 122.6(3) . . ?
N3 C17 C18 114.3(3) . . ?
C19 C18 C17 123.5(3) . . ?
N4 C18 C17 114.1(3) . . ?
N4 C18 C19 122.4(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 117.0(3) . . ?
N4 C22 C21 120.5(3) . . ?
N4 C22 C23 122.1(3) . . ?
C1 C23 C24 106.4(3) . . ?
C22 C23 C1 117.7(3) . . ?
C22 C23 C24 106.3(3) . . ?
O2 C23 C1 108.0(3) . . ?
O2 C23 C22 107.4(3) . . ?
O2 C23 C24 111.1(3) . . ?
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 . . ?
Br2 Co1 Br1 179.50(3) . . ?
N1 Co1 Br1 88.11(9) . . ?
N1 Co1 Br2 91.90(9) . . ?
N1 Co1 N4 95.06(12) . . ?
N2 Co1 Br1 90.26(9) . . ?
N2 Co1 Br2 89.24(9) . . ?
N2 Co1 N1 84.88(12) . . ?
N2 Co1 N3 95.37(12) . . ?
N2 Co1 N4 179.74(14) . . ?
N3 Co1 Br1 91.45(9) . . ?
N3 Co1 Br2 88.53(9) . . ?
N3 Co1 N1 179.51(14) . . ?
N3 Co1 N4 84.69(12) . . ?
N4 Co1 Br1 89.48(9) . . ?
N4 Co1 Br2 91.01(9) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Co1 127.4(2) . . ?
C5 N1 Co1 112.9(2) . . ?
C6 N2 Co1 113.1(2) . . ?
C10 N2 C6 118.6(3) . . ?
C10 N2 Co1 128.2(2) . . ?
C13 N3 C17 119.2(3) . . ?
C13 N3 Co1 127.2(2) . . ?
C17 N3 Co1 113.2(2) . . ?
C18 N4 Co1 112.9(2) . . ?
C22 N4 C18 119.0(3) . . ?
C22 N4 Co1 127.9(2) . . ?
C11 O1 H1 109.5 . . ?
C23 O2 H2A 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
C27 S2 C26 98.3(3) . . ?
O6 S2 C26 107.4(3) . . ?
O6 S2 C27 106.7(3) . . ?
C25 C25 H25A 109.1 2 . ?
C25 C25 H25B 109.1 2 . ?
C25 C25 S1 112.5(4) 2 . ?
H25A C25 H25B 107.8 . . ?
S1 C25 H25A 109.1 . . ?
S1 C25 H25B 109.1 . . ?
O3 S1 C25 107.3(2) . . ?
O3 S1 O4 114.41(19) . . ?
O3 S1 O5 111.9(2) . . ?
O4 S1 C25 104.2(2) . . ?
O5 S1 C25 106.65(19) . . ?
O5 S1 O4 111.6(2) . . ?
H7A O7 H7B 117(7) . . ?
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
Br1 Co1 2.4003(7) . ?
Br2 Co1 2.3990(7) . ?
C1 C2 1.389(5) . ?
C1 C23 1.532(5) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 C6 1.469(5) . ?
C5 N1 1.359(4) . ?
C6 C7 1.380(5) . ?
C6 N2 1.360(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 C11 1.523(5) . ?
C10 N2 1.354(4) . ?
C11 C12 1.539(5) . ?
C11 C13 1.525(5) . ?
C11 O1 1.424(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.395(5) . ?
C13 N3 1.349(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 C18 1.470(5) . ?
C17 N3 1.354(4) . ?
C18 C19 1.384(5) . ?
C18 N4 1.361(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 C23 1.528(5) . ?
C22 N4 1.347(5) . ?
C23 C24 1.541(5) . ?
C23 O2 1.408(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Co1 N1 1.924(3) . ?
Co1 N2 1.920(3) . ?
Co1 N3 1.922(3) . ?
Co1 N4 1.927(3) . ?
O1 H1 0.8200 . ?
O2 H2A 0.8200 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 S2 1.787(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 S2 1.762(5) . ?
O6 S2 1.476(4) . ?
C25 C25 1.507(8) 2 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 S1 1.777(4) . ?
O3 S1 1.442(3) . ?
O4 S1 1.458(3) . ?
O5 S1 1.452(3) . ?
O7 H7A 0.827(10) . ?
O7 H7B 0.828(10) . ?
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
O1 H1 O4 0.82 1.92 2.718(4) 164.8 . yes
O2 H2A O7 0.82 1.83 2.646(5) 172.3 2_665 yes
O7 H7A O5 0.827(10) 2.02(3) 2.812(5) 160(7) . yes
O7 H7B O5 0.828(10) 1.967(14) 2.791(5) 173(7) 2_655 yes
