#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:42:12 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706970.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_7706970
loop_
_publ_author_name
'Matveeva, Regina'
'Blasius, Clemens K.'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Reactivity of a T-shaped cobalt(I) pincer-complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6810
_journal_paper_doi               10.1039/d1dt00277e
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25 H35 Co N3 O2 P'
_chemical_formula_weight         499.46
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_rem3
_audit_creation_date             2020-04-27
_audit_creation_method
;
encif (version 1.124)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2244(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.30263(12)
_cell_length_b                   8.28334(8)
_cell_length_c                   16.9709(2)
_cell_measurement_reflns_used    38433
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.5230
_cell_measurement_theta_min      2.4560
_cell_volume                     1273.05(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_publication_material
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -4.00   0.50   15.00    --  -25.00 -57.00 120.00  180
  2  ω      6.00 104.00   0.50   15.00    --   31.15  38.00 -60.00  196
  3  ω     11.00 100.00   0.50   15.00    --   31.15  57.00   0.00  178
  4  ω      1.00 101.00   0.50   15.00    --   31.15  77.00  30.00  200
  5  ω      0.00  87.00   0.50   15.00    --   31.15-123.00 141.00  174
  6  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00-120.00  182
  7  ω      1.00 101.00   0.50   15.00    --   31.15  77.00 -60.00  200
  8  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00  30.00  182
  9  ω     11.00 100.00   0.50   15.00    --   31.15  57.00 120.00  178
 10  ω      1.00 101.00   0.50   15.00    --   31.15  77.00-150.00  200
 11  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00-150.00  186
 12  ω      1.00 101.00   0.50   15.00    --   31.15  77.00 120.00  200
 13  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00  90.00  182
 14  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00   0.00  186
 15  ω      6.00 104.00   0.50   15.00    --   31.15  38.00 150.00  196
 16  ω     11.00 100.00   0.50   15.00    --   31.15  57.00  90.00  178
 17  ω      1.00 101.00   0.50   15.00    --   31.15  77.00-180.00  200
 18  ω    -41.00  57.00   0.50   15.00    --   31.15 -38.00 150.00  196
 19  φ      0.00 120.00   0.50   15.00  32.07  31.15 -40.00    --   240
 20  φ      0.00 120.00   0.50   15.00  30.22  31.15  40.00    --   240
 21  φ      0.00 120.00   0.50   15.00  79.37  31.15  40.00    --   240
 22  φ      0.00 120.00   0.50   15.00 -14.95  31.15 -60.00    --   240
 23  φ      0.00 120.00   0.50   15.00  30.45  31.15 -60.00    --   240
 24  φ      0.00  25.00   0.50   15.00  31.85  31.15  60.00    --    50
 25  φ      0.00 120.00   0.50   15.00 -17.08  31.15 -40.00    --   240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205040000
_diffrn_orient_matrix_UB_12      -0.0084420000
_diffrn_orient_matrix_UB_13      -0.0427101000
_diffrn_orient_matrix_UB_21      -0.0595496000
_diffrn_orient_matrix_UB_22      0.0543206000
_diffrn_orient_matrix_UB_23      -0.0015072000
_diffrn_orient_matrix_UB_31      0.0465772000
_diffrn_orient_matrix_UB_32      0.0656392000
_diffrn_orient_matrix_UB_33      -0.0041725000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.222
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       irregular
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 4178 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0281
_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)+(0.0305P)²+0.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                9672
_reflns_number_total             10215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_rem3
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706970
_audit_block_refno               3535
_audit_block_usercomment         'rm25, irregular, black'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_shelxl_version_number           2018/3
_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 Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Co Co 0.18859(2) 0.23760(2) 0.24208(2) 0.01573(5) Uani 1 1 d . . . . .
P P 0.10109(5) 0.49303(5) 0.26486(3) 0.02043(8) Uani 1 1 d . . . . .
O1 O -0.04338(15) 0.15114(16) 0.00765(8) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.38872(16) 0.08412(18) 0.47198(8) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.11436(15) 0.21812(17) 0.12628(8) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.02533(15) 0.10554(16) 0.26470(8) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.32022(16) 0.18588(16) 0.34438(8) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.19549(18) 0.2529(2) 0.06272(9) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.232994 0.366355 0.068961 0.025 Uiso 1 1 calc R U . . .
C2 C 0.07471(19) 0.2393(3) -0.01521(9) 0.0254(3) Uani 1 1 d . . . . .
H2A H 0.040700 0.347702 -0.036109 0.030 Uiso 1 1 calc R U . . .
H2B H 0.111448 0.180406 -0.057416 0.030 Uiso 1 1 calc R U . . .
C3 C -0.01518(19) 0.1557(2) 0.09069(10) 0.0200(3) Uani 1 1 d . . . . .
C4 C -0.12313(19) 0.0904(2) 0.12684(11) 0.0217(3) Uani 1 1 d . . . . .
H4 H -0.216302 0.063256 0.093113 0.026 Uiso 1 1 calc R U . . .
C5 C -0.10101(18) 0.06336(19) 0.20936(11) 0.0199(3) Uani 1 1 d . . . . .
C6 C -0.19749(18) -0.0241(2) 0.25137(11) 0.0229(3) Uani 1 1 d . . . . .
C7 C -0.3365(2) -0.0936(2) 0.22455(15) 0.0299(4) Uani 1 1 d . . . . .
H7 H -0.388022 -0.085519 0.169480 0.036 Uiso 1 1 calc R U . . .
C8 C -0.3975(2) -0.1748(3) 0.28029(17) 0.0383(5) Uani 1 1 d . . . . .
H8 H -0.492815 -0.221687 0.263260 0.046 Uiso 1 1 calc R U . . .
C9 C -0.3216(3) -0.1892(2) 0.36124(17) 0.0380(5) Uani 1 1 d . . . . .
H9 H -0.365628 -0.246519 0.398132 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1828(2) -0.1210(2) 0.38847(14) 0.0302(4) Uani 1 1 d . . . . .
H10 H -0.130886 -0.131374 0.443367 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1215(2) -0.0365(2) 0.33270(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.02023(19) 0.04463(19) 0.33909(10) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.1372(2) 0.0525(2) 0.40628(11) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.121078 0.016491 0.456719 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2778(2) 0.1104(2) 0.40415(10) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.5151(2) 0.1733(3) 0.45978(11) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.607056 0.110378 0.478664 0.034 Uiso 1 1 calc R U . . .
H15B H 0.524700 0.277419 0.489138 0.034 Uiso 1 1 calc R U . . .
C16 C 0.48387(18) 0.20060(19) 0.36835(10) 0.0204(3) Uani 1 1 d . . . . .
H16 H 0.528370 0.109692 0.343278 0.024 Uiso 1 1 calc R U . . .
C17 C 0.32619(19) 0.1369(2) 0.06805(11) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.389641 0.146253 0.124016 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4201(3) 0.1888(3) 0.00951(15) 0.0367(5) Uani 1 1 d . . . . .
H18A H 0.364311 0.171972 -0.046282 0.055 Uiso 1 1 calc R U . . .
H18B H 0.510812 0.124367 0.019428 0.055 Uiso 1 1 calc R U . . .
H18C H 0.445403 0.303336 0.017820 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2786(2) -0.0393(2) 0.05563(12) 0.0250(3) Uani 1 1 d . . . . .
H19A H 0.217696 -0.067896 0.093616 0.037 Uiso 1 1 calc R U . . .
H19B H 0.366326 -0.108594 0.065271 0.037 Uiso 1 1 calc R U . . .
H19C H 0.221382 -0.054610 0.000023 0.037 Uiso 1 1 calc R U . . .
C20 C 0.54488(19) 0.3587(2) 0.34444(10) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.497254 0.450045 0.367406 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5149(2) 0.3785(2) 0.25263(11) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.559917 0.288667 0.229403 0.037 Uiso 1 1 calc R U . . .
H21B H 0.557386 0.480633 0.239633 0.037 Uiso 1 1 calc R U . . .
H21C H 0.408067 0.378977 0.229943 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7116(2) 0.3642(2) 0.38013(12) 0.0284(4) Uani 1 1 d . . . . .
H22A H 0.731067 0.348734 0.438869 0.043 Uiso 1 1 calc R U . . .
H22B H 0.750498 0.469115 0.368283 0.043 Uiso 1 1 calc R U . . .
H22C H 0.759923 0.278153 0.356068 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0951(2) 0.5073(3) 0.21751(12) 0.0286(4) Uani 1 1 d . . . . .
H23A H -0.132659 0.612486 0.230014 0.043 Uiso 1 1 calc R U . . .
H23B H -0.148491 0.421219 0.238301 0.043 Uiso 1 1 calc R U . . .
H23C H -0.109537 0.495902 0.158738 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1714(3) 0.6804(3) 0.2318(2) 0.0552(8) Uani 1 1 d . . . . .
H24A H 0.181762 0.668454 0.175894 0.083 Uiso 1 1 calc R U . . .
H24B H 0.267968 0.705163 0.267048 0.083 Uiso 1 1 calc R U . . .
H24C H 0.102453 0.768494 0.234629 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1031(3) 0.5323(4) 0.37108(14) 0.0457(6) Uani 1 1 d . . . . .
H25A H 0.044407 0.628971 0.375062 0.069 Uiso 1 1 calc R U . . .
H25B H 0.205044 0.549443 0.401359 0.069 Uiso 1 1 calc R U . . .
H25C H 0.060961 0.439665 0.393774 0.069 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 0.0033 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
1 -12 -1 0.0573
8 8 6 0.0770
-13 -2 9 0.1045
-1 12 1 0.0573
0 3 -23 0.0852
6 8 -16 0.1105
10 8 -5 0.1032
0 9 15 0.0462
-9 7 -2 0.0633
-7 2 22 0.0491
-2 -10 13 0.0539
11 5 2 0.0778
9 -4 13 0.0769
1 -11 7 0.0463
10 -7 -8 0.0765
-5 -1 -20 0.1051
-9 8 9 0.0533
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 Co P 100.79(4) . . ?
N1 Co N2 92.26(6) . . ?
N2 Co P 99.03(4) . . ?
N3 Co P 103.07(4) . . ?
N3 Co N1 154.25(6) . . ?
N3 Co N2 93.43(6) . . ?
C23 P Co 109.78(7) . . ?
C23 P C24 101.71(12) . . ?
C23 P C25 101.94(10) . . ?
C24 P Co 123.95(9) . . ?
C24 P C25 103.22(15) . . ?
C25 P Co 113.58(9) . . ?
C3 O1 C2 106.45(13) . . ?
C14 O2 C15 106.18(14) . . ?
C1 N1 Co 126.96(10) . . ?
C3 N1 Co 124.91(12) . . ?
C3 N1 C1 107.84(13) . . ?
C5 N2 Co 125.69(11) . . ?
C12 N2 Co 124.89(12) . . ?
C12 N2 C5 109.41(14) . . ?
C14 N3 Co 123.67(12) . . ?
C14 N3 C16 107.10(13) . . ?
C16 N3 Co 128.80(11) . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C2 102.69(13) . . ?
N1 C1 C17 111.38(13) . . ?
C2 C1 H1 109.2 . . ?
C2 C1 C17 114.82(15) . . ?
C17 C1 H1 109.2 . . ?
O1 C2 C1 104.94(12) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 C4 116.82(15) . . ?
N1 C3 O1 114.78(15) . . ?
N1 C3 C4 128.36(16) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.34(15) . . ?
C5 C4 H4 118.3 . . ?
N2 C5 C4 123.83(15) . . ?
N2 C5 C6 108.55(15) . . ?
C4 C5 C6 127.43(15) . . ?
C7 C6 C5 132.36(18) . . ?
C7 C6 C11 120.81(17) . . ?
C11 C6 C5 106.79(15) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.25(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.97(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(2) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 C12 106.41(14) . . ?
C10 C11 C6 120.69(17) . . ?
C10 C11 C12 132.85(18) . . ?
N2 C12 C11 108.76(15) . . ?
N2 C12 C13 123.69(16) . . ?
C13 C12 C11 127.42(16) . . ?
C12 C13 H13 118.1 . . ?
C12 C13 C14 123.81(16) . . ?
C14 C13 H13 118.1 . . ?
O2 C14 C13 116.73(15) . . ?
N3 C14 O2 114.67(15) . . ?
N3 C14 C13 128.59(16) . . ?
O2 C15 H15A 110.9 . . ?
O2 C15 H15B 110.9 . . ?
O2 C15 C16 104.44(14) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
N3 C16 C15 102.15(14) . . ?
N3 C16 H16 108.6 . . ?
N3 C16 C20 114.78(13) . . ?
C15 C16 H16 108.6 . . ?
C20 C16 C15 113.76(14) . . ?
C20 C16 H16 108.6 . . ?
C1 C17 H17 107.1 . . ?
C18 C17 C1 110.40(16) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 C1 112.93(14) . . ?
C19 C17 H17 107.1 . . ?
C19 C17 C18 111.73(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.8 . . ?
C16 C20 C21 111.90(14) . . ?
C16 C20 C22 109.06(15) . . ?
C21 C20 H20 108.8 . . ?
C21 C20 C22 109.42(15) . . ?
C22 C20 H20 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P C23 H23A 109.5 . . ?
P C23 H23B 109.5 . . ?
P C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P C24 H24A 109.5 . . ?
P C24 H24B 109.5 . . ?
P C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P C25 H25A 109.5 . . ?
P C25 H25B 109.5 . . ?
P C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Co P 2.3309(5) . ?
Co N1 1.9349(13) . ?
Co N2 1.9793(14) . ?
Co N3 1.9299(14) . ?
P C23 1.8216(19) . ?
P C24 1.823(2) . ?
P C25 1.828(2) . ?
O1 C2 1.444(2) . ?
O1 C3 1.374(2) . ?
O2 C14 1.376(2) . ?
O2 C15 1.443(3) . ?
N1 C1 1.479(2) . ?
N1 C3 1.323(2) . ?
N2 C5 1.371(2) . ?
N2 C12 1.370(2) . ?
N3 C14 1.326(2) . ?
N3 C16 1.488(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.531(2) . ?
C1 C17 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 C6 1.460(2) . ?
C6 C7 1.394(3) . ?
C6 C11 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(3) . ?
C11 C12 1.461(2) . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(3) . ?
C16 H16 1.0000 . ?
C16 C20 1.519(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(3) . ?
C17 C19 1.526(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.528(2) . ?
C20 C22 1.531(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?
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
Co N1 C1 C2 -172.14(13) . . . . ?
Co N1 C1 C17 64.48(18) . . . . ?
Co N1 C3 O1 -178.68(11) . . . . ?
Co N1 C3 C4 -0.8(2) . . . . ?
Co N2 C5 C4 8.8(2) . . . . ?
Co N2 C5 C6 -175.96(11) . . . . ?
Co N2 C12 C11 176.16(11) . . . . ?
Co N2 C12 C13 -7.7(2) . . . . ?
Co N3 C14 O2 179.69(11) . . . . ?
Co N3 C14 C13 0.9(3) . . . . ?
Co N3 C16 C15 169.16(12) . . . . ?
Co N3 C16 C20 45.57(19) . . . . ?
O1 C3 C4 C5 169.57(15) . . . . ?
O2 C15 C16 N3 23.00(17) . . . . ?
O2 C15 C16 C20 147.28(15) . . . . ?
N1 C1 C2 O1 -17.86(19) . . . . ?
N1 C1 C17 C18 -172.47(15) . . . . ?
N1 C1 C17 C19 61.64(19) . . . . ?
N1 C3 C4 C5 -8.3(3) . . . . ?
N2 C5 C6 C7 -179.67(18) . . . . ?
N2 C5 C6 C11 -1.93(18) . . . . ?
N2 C12 C13 C14 -5.9(3) . . . . ?
N3 C16 C20 C21 -64.47(19) . . . . ?
N3 C16 C20 C22 174.33(14) . . . . ?
C1 N1 C3 O1 -4.48(19) . . . . ?
C1 N1 C3 C4 173.39(17) . . . . ?
C2 O1 C3 N1 -7.7(2) . . . . ?
C2 O1 C3 C4 174.16(15) . . . . ?
C2 C1 C17 C18 71.4(2) . . . . ?
C2 C1 C17 C19 -54.5(2) . . . . ?
C3 O1 C2 C1 15.87(19) . . . . ?
C3 N1 C1 C2 13.81(18) . . . . ?
C3 N1 C1 C17 -109.57(15) . . . . ?
C3 C4 C5 N2 3.7(3) . . . . ?
C3 C4 C5 C6 -170.65(16) . . . . ?
C4 C5 C6 C7 -4.6(3) . . . . ?
C4 C5 C6 C11 173.14(16) . . . . ?
C5 N2 C12 C11 -2.66(18) . . . . ?
C5 N2 C12 C13 173.47(16) . . . . ?
C5 C6 C7 C8 177.63(18) . . . . ?
C5 C6 C11 C10 -177.16(16) . . . . ?
C5 C6 C11 C12 0.31(18) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C11 C12 N2 1.40(18) . . . . ?
C6 C11 C12 C13 -174.54(17) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
C7 C6 C11 C12 178.38(16) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 -177.86(18) . . . . ?
C10 C11 C12 N2 178.44(18) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C11 C6 C7 C8 0.1(3) . . . . ?
C11 C12 C13 C14 169.46(17) . . . . ?
C12 N2 C5 C4 -172.42(15) . . . . ?
C12 N2 C5 C6 2.85(18) . . . . ?
C12 C13 C14 O2 -168.77(17) . . . . ?
C12 C13 C14 N3 10.0(3) . . . . ?
C14 O2 C15 C16 -19.96(19) . . . . ?
C14 N3 C16 C15 -18.25(17) . . . . ?
C14 N3 C16 C20 -141.84(15) . . . . ?
C15 O2 C14 N3 9.0(2) . . . . ?
C15 O2 C14 C13 -172.07(16) . . . . ?
C15 C16 C20 C21 178.37(15) . . . . ?
C15 C16 C20 C22 57.18(19) . . . . ?
C16 N3 C14 O2 6.64(19) . . . . ?
C16 N3 C14 C13 -172.14(17) . . . . ?
C17 C1 C2 O1 103.19(16) . . . . ?
