#------------------------------------------------------------------------------
#$Date: 2024-07-05 15:58:08 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571727.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_1571727
loop_
_publ_author_name
'Trotta, Caterina'
'Dahiya, Pardeep'
'Baldinelli, Lorenzo'
'Menendez Rodriguez, Gabriel'
'Chakraborty, Priyanka'
'Bistoni, Giovanni'
'De Angelis, Filippo'
'Sundararaju, Basker'
'Macchioni, Alceo'
_publ_section_title
;
 A cobalt molecular catalyst for hydrogen evolution reaction with
 remarkable activity in phosphate buffered water solution
;
_journal_issue                   13
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3699
_journal_page_last               3706
_journal_paper_doi               10.1039/D4CY00209A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C16 H23 Co I2 N2'
_chemical_formula_sum            'C16 H23 Co I2 N2'
_chemical_formula_weight         556.09
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                118.4000(10)
_cell_angle_beta                 95.1880(10)
_cell_angle_gamma                95.1800(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2861(3)
_cell_length_b                   15.1410(5)
_cell_length_c                   15.1451(6)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.274
_cell_measurement_theta_min      2.228
_cell_volume                     1843.74(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0382
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6866
_reflns_number_total             9128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00209a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1571727--1571728.cif.'
_cod_database_code               1571727
_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.
;
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
I1 I 0.07991(4) 0.49762(3) 0.23848(3) 0.01906(10) Uani 1 1 d . . . . .
Co1 Co 0.31797(8) 0.43337(5) 0.17056(5) 0.01199(15) Uani 1 1 d . . . . .
N1 N 0.2408(5) 0.3010(3) 0.1518(4) 0.0144(9) Uani 1 1 d . . . . .
N2 N 0.4042(5) 0.4541(3) 0.3056(3) 0.0148(9) Uani 1 1 d . . . . .
H2A H 0.490057 0.497633 0.328688 0.018 Uiso 1 1 calc R U . . .
H2B H 0.341845 0.481114 0.351336 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3925(6) 0.3677(4) 0.0300(4) 0.0147(10) Uani 1 1 d . . . . .
C2 C 0.5107(6) 0.4303(4) 0.1101(4) 0.0166(11) Uani 1 1 d . . . . .
C3 C 0.4763(6) 0.5323(4) 0.1590(4) 0.0158(11) Uani 1 1 d . . . . .
C4 C 0.3396(6) 0.5326(4) 0.1103(4) 0.0170(11) Uani 1 1 d . . . . .
C5 C 0.2846(6) 0.4294(4) 0.0326(4) 0.0174(11) Uani 1 1 d . . . . .
C6 C 0.3863(7) 0.2566(4) -0.0412(5) 0.0245(13) Uani 1 1 d . . . . .
H6A H 0.421942 0.223514 -0.003272 0.037 Uiso 1 1 calc R U . . .
H6B H 0.447924 0.247385 -0.093313 0.037 Uiso 1 1 calc R U . . .
H6C H 0.285092 0.226240 -0.073716 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6497(6) 0.3992(5) 0.1336(4) 0.0209(12) Uani 1 1 d . . . . .
H7A H 0.677693 0.431759 0.207452 0.031 Uiso 1 1 calc R U . . .
H7B H 0.726665 0.420193 0.104292 0.031 Uiso 1 1 calc R U . . .
H7C H 0.636442 0.325262 0.104751 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5753(7) 0.6218(4) 0.2422(4) 0.0225(13) Uani 1 1 d . . . . .
H8A H 0.517184 0.673596 0.282591 0.034 Uiso 1 1 calc R U . . .
H8B H 0.643804 0.649810 0.213051 0.034 Uiso 1 1 calc R U . . .
H8C H 0.630011 0.600888 0.285740 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2696(7) 0.6233(5) 0.1294(5) 0.0255(13) Uani 1 1 d . . . . .
H9A H 0.162981 0.604005 0.113950 0.038 Uiso 1 1 calc R U . . .
H9B H 0.302303 0.650236 0.085973 0.038 Uiso 1 1 calc R U . . .
H9C H 0.297213 0.675423 0.200838 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1435(6) 0.3965(5) -0.0409(5) 0.0243(13) Uani 1 1 d . . . . .
H10A H 0.122495 0.322113 -0.078905 0.036 Uiso 1 1 calc R U . . .
H10B H 0.153440 0.422785 -0.088308 0.036 Uiso 1 1 calc R U . . .
H10C H 0.063132 0.423201 -0.003016 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4302(6) 0.3534(4) 0.2936(4) 0.0172(11) Uani 1 1 d . . . . .
H11A H 0.526697 0.338771 0.271931 0.021 Uiso 1 1 calc R U . . .
H11B H 0.429481 0.353800 0.359155 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3123(6) 0.2746(4) 0.2160(4) 0.0156(11) Uani 1 1 d . . . . .
C13 C 0.2747(7) 0.1802(4) 0.2076(5) 0.0216(12) Uani 1 1 d . . . . .
H13 H 0.326434 0.161898 0.252014 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1603(7) 0.1123(4) 0.1336(5) 0.0230(13) Uani 1 1 d . . . . .
H14 H 0.133828 0.046596 0.125806 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0861(7) 0.1422(4) 0.0717(5) 0.0239(13) Uani 1 1 d . . . . .
H15 H 0.005890 0.097861 0.021771 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1292(6) 0.2364(4) 0.0831(4) 0.0193(12) Uani 1 1 d . . . . .
H16 H 0.077393 0.256432 0.040140 0.023 Uiso 1 1 calc R U . . .
I2 I 0.57999(4) 0.23844(3) 0.49758(3) 0.01923(10) Uani 1 1 d . . . . .
Co2 Co 0.81788(8) 0.17059(5) 0.43324(5) 0.01158(15) Uani 1 1 d . . . . .
N3 N 0.7417(5) 0.1527(3) 0.3007(3) 0.0141(9) Uani 1 1 d . . . . .
N4 N 0.9050(5) 0.3056(3) 0.4535(3) 0.0158(9) Uani 1 1 d . . . . .
H4A H 0.842652 0.351451 0.480332 0.019 Uiso 1 1 calc R U . . .
H4B H 0.990574 0.328697 0.497359 0.019 Uiso 1 1 calc R U . . .
C17 C 0.8390(6) 0.1098(4) 0.5318(4) 0.0184(11) Uani 1 1 d . . . . .
C18 C 0.9760(6) 0.1589(4) 0.5315(4) 0.0152(11) Uani 1 1 d . . . . .
C19 C 1.0109(6) 0.1105(4) 0.4306(4) 0.0141(10) Uani 1 1 d . . . . .
C20 C 0.8925(6) 0.0305(4) 0.3686(4) 0.0150(10) Uani 1 1 d . . . . .
C21 C 0.7833(6) 0.0312(4) 0.4289(4) 0.0145(10) Uani 1 1 d . . . . .
C22 C 0.7706(7) 0.1297(5) 0.6231(5) 0.0285(14) Uani 1 1 d . . . . .
H22A H 0.801089 0.200752 0.675492 0.043 Uiso 1 1 calc R U . . .
H22B H 0.801773 0.085111 0.649011 0.043 Uiso 1 1 calc R U . . .
H22C H 0.663895 0.116244 0.604925 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0745(7) 0.2413(4) 0.6222(5) 0.0231(13) Uani 1 1 d . . . . .
H23A H 1.133422 0.283715 0.601966 0.035 Uiso 1 1 calc R U . . .
H23B H 1.139147 0.211314 0.651712 0.035 Uiso 1 1 calc R U . . .
H23C H 1.015601 0.283090 0.672603 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1501(6) 0.1335(5) 0.3996(5) 0.0215(12) Uani 1 1 d . . . . .
H24A H 1.137972 0.102392 0.325412 0.032 Uiso 1 1 calc R U . . .
H24B H 1.227474 0.105927 0.422723 0.032 Uiso 1 1 calc R U . . .
H24C H 1.176904 0.207192 0.430063 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8874(7) -0.0412(5) 0.2576(4) 0.0238(13) Uani 1 1 d . . . . .
H25A H 0.785584 -0.070516 0.225972 0.036 Uiso 1 1 calc R U . . .
H25B H 0.943731 -0.095758 0.249097 0.036 Uiso 1 1 calc R U . . .
H25C H 0.929549 -0.004365 0.225291 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6443(7) -0.0409(5) 0.3967(5) 0.0250(13) Uani 1 1 d . . . . .
H26A H 0.564450 -0.002911 0.424564 0.037 Uiso 1 1 calc R U . . .
H26B H 0.654709 -0.089062 0.422030 0.037 Uiso 1 1 calc R U . . .
H26C H 0.622172 -0.078058 0.322412 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9320(6) 0.2938(4) 0.3532(4) 0.0194(12) Uani 1 1 d . . . . .
H27A H 0.932026 0.359394 0.353582 0.023 Uiso 1 1 calc R U . . .
H27B H 1.028101 0.271465 0.338473 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8134(6) 0.2169(4) 0.2757(4) 0.0142(10) Uani 1 1 d . . . . .
C29 C 0.7757(6) 0.2090(5) 0.1812(5) 0.0221(12) Uani 1 1 d . . . . .
H29 H 0.827382 0.253580 0.163057 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6598(7) 0.1341(5) 0.1124(4) 0.0241(13) Uani 1 1 d . . . . .
H30 H 0.633973 0.126424 0.046667 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5840(6) 0.0720(5) 0.1416(4) 0.0213(12) Uani 1 1 d . . . . .
H31 H 0.503141 0.022635 0.097275 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6277(6) 0.0828(4) 0.2363(4) 0.0183(11) Uani 1 1 d . . . . .
H32 H 0.576233 0.040026 0.256517 0.022 Uiso 1 1 calc R U . . .
I3 I 1.24998(4) 0.46159(3) 0.53847(3) 0.01824(10) Uani 1 1 d . . . . .
I4 I 0.74996(4) 0.12916(3) 0.87080(3) 0.02310(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 82.15(19) . . ?
N1 Co1 C5 108.5(2) . . ?
N2 Co1 C5 164.6(2) . . ?
N1 Co1 C2 111.8(2) . . ?
N2 Co1 C2 98.1(2) . . ?
C5 Co1 C2 67.8(2) . . ?
N1 Co1 C3 152.3(2) . . ?
N2 Co1 C3 97.6(2) . . ?
C5 Co1 C3 67.7(2) . . ?
C2 Co1 C3 40.6(2) . . ?
N1 Co1 C1 91.7(2) . . ?
N2 Co1 C1 131.2(2) . . ?
C5 Co1 C1 40.1(2) . . ?
C2 Co1 C1 40.2(2) . . ?
C3 Co1 C1 67.5(2) . . ?
N1 Co1 C4 148.6(2) . . ?
N2 Co1 C4 129.2(2) . . ?
C5 Co1 C4 40.6(2) . . ?
C2 Co1 C4 67.3(2) . . ?
C3 Co1 C4 39.4(2) . . ?
C1 Co1 C4 67.3(2) . . ?
N1 Co1 I1 88.55(13) . . ?
N2 Co1 I1 91.49(13) . . ?
C5 Co1 I1 99.71(16) . . ?
C2 Co1 I1 158.39(16) . . ?
C3 Co1 I1 119.08(15) . . ?
C1 Co1 I1 136.89(15) . . ?
C4 Co1 I1 91.61(15) . . ?
C16 N1 C12 119.2(5) . . ?
C16 N1 Co1 126.2(4) . . ?
C12 N1 Co1 114.5(4) . . ?
C11 N2 Co1 108.1(3) . . ?
C11 N2 H2A 110.1 . . ?
Co1 N2 H2A 110.1 . . ?
C11 N2 H2B 110.1 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 C6 127.3(5) . . ?
C2 C1 C6 124.8(5) . . ?
C5 C1 Co1 68.6(3) . . ?
C2 C1 Co1 69.4(3) . . ?
C6 C1 Co1 126.8(4) . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 C7 126.8(5) . . ?
C3 C2 C7 125.4(5) . . ?
C1 C2 Co1 70.5(3) . . ?
C3 C2 Co1 69.9(3) . . ?
C7 C2 Co1 129.0(4) . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 C8 124.5(5) . . ?
C4 C3 Co1 71.0(3) . . ?
C2 C3 Co1 69.5(3) . . ?
C8 C3 Co1 128.3(4) . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 C9 126.5(5) . . ?
C5 C4 C9 125.7(5) . . ?
C3 C4 Co1 69.6(3) . . ?
C5 C4 Co1 68.0(3) . . ?
C9 C4 Co1 131.3(4) . . ?
C1 C5 C4 108.3(5) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 C10 125.0(5) . . ?
C1 C5 Co1 71.3(3) . . ?
C4 C5 Co1 71.3(3) . . ?
C10 C5 Co1 128.4(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 108.3(4) . . ?
C12 C11 H11A 110.0 . . ?
N2 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N2 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C13 120.9(5) . . ?
N1 C12 C11 115.5(5) . . ?
C13 C12 C11 123.6(5) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N1 C16 C15 122.5(5) . . ?
N1 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 Co2 N4 81.65(19) . . ?
N3 Co2 C21 108.7(2) . . ?
N4 Co2 C21 164.7(2) . . ?
N3 Co2 C18 152.0(2) . . ?
N4 Co2 C18 97.6(2) . . ?
C21 Co2 C18 67.9(2) . . ?
N3 Co2 C19 111.9(2) . . ?
N4 Co2 C19 97.78(19) . . ?
C21 Co2 C19 68.2(2) . . ?
C18 Co2 C19 40.3(2) . . ?
N3 Co2 C20 92.2(2) . . ?
N4 Co2 C20 131.1(2) . . ?
C21 Co2 C20 40.0(2) . . ?
C18 Co2 C20 67.1(2) . . ?
C19 Co2 C20 40.2(2) . . ?
N3 Co2 C17 148.8(2) . . ?
N4 Co2 C17 129.5(2) . . ?
C21 Co2 C17 40.6(2) . . ?
C18 Co2 C17 39.7(2) . . ?
C19 Co2 C17 67.3(2) . . ?
C20 Co2 C17 66.8(2) . . ?
N3 Co2 I2 88.78(13) . . ?
N4 Co2 I2 91.79(13) . . ?
C21 Co2 I2 99.50(16) . . ?
C18 Co2 I2 119.17(16) . . ?
C19 Co2 I2 158.25(16) . . ?
C20 Co2 I2 136.82(15) . . ?
C17 Co2 I2 91.55(15) . . ?
C28 N3 C32 120.5(5) . . ?
C28 N3 Co2 114.4(4) . . ?
C32 N3 Co2 125.1(4) . . ?
C27 N4 Co2 108.5(3) . . ?
C27 N4 H4A 110.0 . . ?
Co2 N4 H4A 110.0 . . ?
C27 N4 H4B 110.0 . . ?
Co2 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C18 C17 C21 108.2(5) . . ?
C18 C17 C22 125.8(5) . . ?
C21 C17 C22 125.8(5) . . ?
C18 C17 Co2 69.3(3) . . ?
C21 C17 Co2 68.9(3) . . ?
C22 C17 Co2 131.4(4) . . ?
C17 C18 C19 108.7(5) . . ?
C17 C18 C23 126.0(5) . . ?
C19 C18 C23 125.0(5) . . ?
C17 C18 Co2 71.0(3) . . ?
C19 C18 Co2 69.9(3) . . ?
C23 C18 Co2 129.0(4) . . ?
C18 C19 C20 107.0(5) . . ?
C18 C19 C24 125.8(5) . . ?
C20 C19 C24 127.0(5) . . ?
C18 C19 Co2 69.8(3) . . ?
C20 C19 Co2 70.2(3) . . ?
C24 C19 Co2 129.4(4) . . ?
C21 C20 C19 109.2(5) . . ?
C21 C20 C25 126.5(5) . . ?
C19 C20 C25 124.3(5) . . ?
C21 C20 Co2 69.6(3) . . ?
C19 C20 Co2 69.6(3) . . ?
C25 C20 Co2 126.9(4) . . ?
C20 C21 C17 106.8(5) . . ?
C20 C21 C26 127.6(5) . . ?
C17 C21 C26 125.4(5) . . ?
C20 C21 Co2 70.4(3) . . ?
C17 C21 Co2 70.5(3) . . ?
C26 C21 Co2 128.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 107.4(4) . . ?
C28 C27 H27A 110.2 . . ?
N4 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
N4 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
N3 C28 C29 120.4(5) . . ?
N3 C28 C27 116.5(5) . . ?
C29 C28 C27 123.1(5) . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N3 C32 C31 121.7(5) . . ?
N3 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
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
I1 Co1 2.5960(8) . ?
Co1 N1 1.943(4) . ?
Co1 N2 1.993(4) . ?
Co1 C5 2.056(6) . ?
Co1 C2 2.077(5) . ?
Co1 C3 2.082(5) . ?
Co1 C1 2.091(5) . ?
Co1 C4 2.100(5) . ?
N1 C16 1.329(7) . ?
N1 C12 1.358(7) . ?
N2 C11 1.492(7) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C5 1.421(7) . ?
C1 C2 1.432(8) . ?
C1 C6 1.497(7) . ?
C2 C3 1.442(8) . ?
C2 C7 1.483(8) . ?
C3 C4 1.411(7) . ?
C3 C8 1.486(8) . ?
C4 C5 1.444(8) . ?
C4 C9 1.487(7) . ?
C5 C10 1.515(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.484(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(8) . ?
C13 C14 1.390(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
I2 Co2 2.5946(8) . ?
Co2 N3 1.947(5) . ?
Co2 N4 1.997(5) . ?
Co2 C21 2.075(5) . ?
Co2 C18 2.075(5) . ?
Co2 C19 2.077(5) . ?
Co2 C20 2.085(5) . ?
Co2 C17 2.097(6) . ?
N3 C28 1.347(7) . ?
N3 C32 1.350(7) . ?
N4 C27 1.490(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C17 C18 1.416(7) . ?
C17 C21 1.446(8) . ?
C17 C22 1.484(8) . ?
C18 C19 1.430(8) . ?
C18 C23 1.488(7) . ?
C19 C20 1.431(7) . ?
C19 C24 1.482(7) . ?
C20 C21 1.422(8) . ?
C20 C25 1.499(7) . ?
C21 C26 1.490(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.477(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.387(8) . ?
C29 C30 1.408(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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
C5 C1 C2 C3 -2.4(6) . . . . ?
C6 C1 C2 C3 178.5(5) . . . . ?
Co1 C1 C2 C3 -60.3(4) . . . . ?
C5 C1 C2 C7 -177.4(5) . . . . ?
C6 C1 C2 C7 3.5(9) . . . . ?
Co1 C1 C2 C7 124.7(6) . . . . ?
C5 C1 C2 Co1 58.0(4) . . . . ?
C6 C1 C2 Co1 -121.1(6) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C7 C2 C3 C4 175.2(5) . . . . ?
Co1 C2 C3 C4 -60.6(4) . . . . ?
C1 C2 C3 C8 -176.2(5) . . . . ?
C7 C2 C3 C8 -1.1(9) . . . . ?
Co1 C2 C3 C8 123.1(5) . . . . ?
C1 C2 C3 Co1 60.7(4) . . . . ?
C7 C2 C3 Co1 -124.2(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C8 C3 C4 C5 178.3(5) . . . . ?
Co1 C3 C4 C5 -57.5(4) . . . . ?
C2 C3 C4 C9 -173.4(5) . . . . ?
C8 C3 C4 C9 2.8(9) . . . . ?
Co1 C3 C4 C9 127.0(6) . . . . ?
C2 C3 C4 Co1 59.6(4) . . . . ?
C8 C3 C4 Co1 -124.1(6) . . . . ?
C2 C1 C5 C4 3.7(6) . . . . ?
C6 C1 C5 C4 -177.3(5) . . . . ?
Co1 C1 C5 C4 62.1(4) . . . . ?
C2 C1 C5 C10 177.2(5) . . . . ?
C6 C1 C5 C10 -3.8(10) . . . . ?
Co1 C1 C5 C10 -124.4(6) . . . . ?
C2 C1 C5 Co1 -58.4(4) . . . . ?
C6 C1 C5 Co1 120.6(6) . . . . ?
C3 C4 C5 C1 -3.6(6) . . . . ?
C9 C4 C5 C1 172.0(5) . . . . ?
Co1 C4 C5 C1 -62.1(4) . . . . ?
C3 C4 C5 C10 -177.2(5) . . . . ?
C9 C4 C5 C10 -1.7(9) . . . . ?
Co1 C4 C5 C10 124.3(6) . . . . ?
C3 C4 C5 Co1 58.5(4) . . . . ?
C9 C4 C5 Co1 -126.0(6) . . . . ?
Co1 N2 C11 C12 -34.3(5) . . . . ?
C16 N1 C12 C13 2.9(8) . . . . ?
Co1 N1 C12 C13 -176.3(4) . . . . ?
C16 N1 C12 C11 -176.9(5) . . . . ?
Co1 N1 C12 C11 3.9(6) . . . . ?
N2 C11 C12 N1 20.6(7) . . . . ?
N2 C11 C12 C13 -159.2(5) . . . . ?
N1 C12 C13 C14 -1.2(8) . . . . ?
C11 C12 C13 C14 178.6(5) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C13 C14 C15 C16 1.7(9) . . . . ?
C12 N1 C16 C15 -2.3(9) . . . . ?
Co1 N1 C16 C15 176.8(4) . . . . ?
C14 C15 C16 N1 0.0(9) . . . . ?
C21 C17 C18 C19 -1.9(6) . . . . ?
C22 C17 C18 C19 173.2(5) . . . . ?
Co2 C17 C18 C19 -60.0(4) . . . . ?
C21 C17 C18 C23 -177.0(5) . . . . ?
C22 C17 C18 C23 -1.9(9) . . . . ?
Co2 C17 C18 C23 124.9(6) . . . . ?
C21 C17 C18 Co2 58.1(4) . . . . ?
C22 C17 C18 Co2 -126.8(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C23 C18 C19 C20 175.2(5) . . . . ?
Co2 C18 C19 C20 -60.7(4) . . . . ?
C17 C18 C19 C24 -174.7(5) . . . . ?
C23 C18 C19 C24 0.5(9) . . . . ?
Co2 C18 C19 C24 124.7(5) . . . . ?
C17 C18 C19 Co2 60.6(4) . . . . ?
C23 C18 C19 Co2 -124.1(5) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C24 C19 C20 C21 176.6(5) . . . . ?
Co2 C19 C20 C21 -58.4(4) . . . . ?
C18 C19 C20 C25 -178.2(5) . . . . ?
C24 C19 C20 C25 -3.6(9) . . . . ?
Co2 C19 C20 C25 121.4(5) . . . . ?
C18 C19 C20 Co2 60.4(4) . . . . ?
C24 C19 C20 Co2 -125.0(6) . . . . ?
C19 C20 C21 C17 -3.1(6) . . . . ?
C25 C20 C21 C17 177.1(5) . . . . ?
Co2 C20 C21 C17 -61.5(4) . . . . ?
C19 C20 C21 C26 -177.5(5) . . . . ?
C25 C20 C21 C26 2.7(9) . . . . ?
Co2 C20 C21 C26 124.1(6) . . . . ?
C19 C20 C21 Co2 58.4(4) . . . . ?
C25 C20 C21 Co2 -121.4(6) . . . . ?
C18 C17 C21 C20 3.1(6) . . . . ?
C22 C17 C21 C20 -172.0(5) . . . . ?
Co2 C17 C21 C20 61.4(4) . . . . ?
C18 C17 C21 C26 177.6(5) . . . . ?
C22 C17 C21 C26 2.5(9) . . . . ?
Co2 C17 C21 C26 -124.0(5) . . . . ?
C18 C17 C21 Co2 -58.4(4) . . . . ?
C22 C17 C21 Co2 126.6(6) . . . . ?
Co2 N4 C27 C28 34.6(5) . . . . ?
C32 N3 C28 C29 -3.1(8) . . . . ?
Co2 N3 C28 C29 176.6(4) . . . . ?
C32 N3 C28 C27 177.1(5) . . . . ?
Co2 N3 C28 C27 -3.2(6) . . . . ?
N4 C27 C28 N3 -21.3(6) . . . . ?
N4 C27 C28 C29 159.0(5) . . . . ?
N3 C28 C29 C30 1.1(8) . . . . ?
C27 C28 C29 C30 -179.2(5) . . . . ?
C28 C29 C30 C31 1.6(9) . . . . ?
C29 C30 C31 C32 -2.3(9) . . . . ?
C28 N3 C32 C31 2.4(8) . . . . ?
Co2 N3 C32 C31 -177.2(4) . . . . ?
C30 C31 C32 N3 0.3(9) . . . . ?
