#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:41:43 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716571.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_7716571
loop_
_publ_author_name
'Reyna, Jackson A.'
'Krishnan, V. Mahesh'
'Silva Villatoro, Roberto'
'Arman, Hadi D.'
'Stoian, Sebastian A.'
'Tonzetich, Zachary J.'
_publ_section_title
;
 Square-planar imido complexes of cobalt: synthesis, reactivity and
 computational study.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12128
_journal_page_last               12137
_journal_paper_doi               10.1039/d4dt01483a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H47 Co N2 P2'
_chemical_formula_sum            'C28 H47 Co N2 P2'
_chemical_formula_weight         532.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8666(12)
_cell_length_b                   13.3021(8)
_cell_length_c                   14.6700(13)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      72.4220
_cell_measurement_theta_min      4.4820
_cell_volume                     2859.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  70.00   0.50   17.45    --   46.62 -77.00-105.00  190
  2  ω     34.00 101.00   0.50   69.81    --  106.69 -77.00-105.00  134
  3  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -60.00   74
  4  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -90.00   74
  5  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -30.00   74
  6  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  30.00   74
  7  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  60.00   74
  8  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  90.00   74
  9  ω     83.00 178.00   0.50   69.81    --  106.69  77.00  20.00  190
 10  ω    101.00 178.00   0.50   69.81    --  106.69  77.00  60.00  154
 11  ω    101.00 178.00   0.50   69.81    --  106.69  77.00 120.00  154
 12  ω     34.00 111.00   0.50   69.81    --  106.69-125.00-120.00  154
 13  ω     23.00 120.00   0.50   17.45    --   46.62  77.00  20.00  194
 14  ω    -51.00 -16.00   0.50   69.81    --  -88.50  45.00-150.00   70
 15  ω    -70.00  26.00   0.50   17.45    --  -46.62  77.00  20.00  192
 16  ω    -51.00 -16.00   0.50   69.81    --  -88.50  45.00  30.00   70
 17  ω   -101.00 -15.00   0.50   69.81    --  -88.50  77.00  20.00  172
 18  ω   -120.00 -32.00   0.50   17.45    --  -46.62 -37.00 120.00  176
 19  ω   -119.00 -87.00   0.50   17.45    --  -46.62-125.00  60.00   64
 20  ω   -119.00 -23.00   0.50   17.45    --  -46.62 -77.00-105.00  192
 21  ω   -160.00 -65.00   0.50   69.81    --  -88.50 -77.00-105.00  190
 22  ω   -160.00 -91.00   0.50   69.81    --  -88.50 -61.00 -30.00  138
;
_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      0.0542707000
_diffrn_orient_matrix_UB_12      -0.0721603000
_diffrn_orient_matrix_UB_13      -0.0389713000
_diffrn_orient_matrix_UB_21      -0.0229136000
_diffrn_orient_matrix_UB_22      0.0654147000
_diffrn_orient_matrix_UB_23      -0.0930977000
_diffrn_orient_matrix_UB_31      0.0870174000
_diffrn_orient_matrix_UB_32      0.0627604000
_diffrn_orient_matrix_UB_33      0.0521885000
_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  0.0969
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         4.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0859
_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)+(0.0100P)²+24.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2383
_reflns_number_total             2698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01483a2.cif
_cod_data_source_block           hpd520
_cod_depositor_comments
'Adding full bibliography for 7716570--7716574.cif.'
_cod_database_code               7716571
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co P N O H C'
_chemical_oxdiff_usercomment     'green sample'
_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   0.794
_shelx_estimated_absorpt_t_min   0.539
_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. Restrained distances
 C12A-C17A = C15A-C14A = C14A-C13A
 1.37 with sigma of 0.02
 C12A-C13A
 1.38 with sigma of 0.02
 C17A-C16A = C16A-C15A
 1.36 with sigma of 0.02
 C12A-C14A
 2.38 with sigma of 0.04
 C17A-C15A
 2.36 with sigma of 0.04
 C12A-C16A = C16A-C14A = C15A-C13A
 2.37 with sigma of 0.04
 C12A-C17A \\sim C17A-C16A \\sim C16A-C15A \\sim C15A-C14A \\sim C14A-C13A
\\sim C13A-C12A
 with sigma of 0.02
 C12A-C14A \\sim C12A-C16A \\sim C14A-C16A \\sim C15A-C17A \\sim C15A-C13A
\\sim C13A-C17A
 with sigma of 0.04
3. Restrained planarity
 C12A, C17A, C16A, C15A, C14A, C13A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12A \\sim C17A \\sim C16A \\sim C15A \\sim C14A \\sim C13A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N2A) = Uanis(Co1)
5. Rigid body (RIGU) restrains
 C12A, C17A, C16A, C15A, C14A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2A(0.5) C12A(0.5) C17A(0.5) H17A(0.5) C16A(0.5) H16A(0.5)
 C15A(0.5) H15A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
7.a Riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A)
7.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C5(H5A,H5B,H5C)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.449
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.64872(7) 0.250000 0.0371(3) Uani 1 2 d S T P . .
P1 P 0.37424(9) 0.62811(9) 0.28327(10) 0.0382(3) Uani 1 1 d . . . . .
N2A N 0.4902(8) 0.7769(4) 0.2317(6) 0.0371(3) Uani 0.5 1 d . . P A -1
N1 N 0.500000 0.5067(4) 0.250000 0.0438(15) Uani 1 2 d S T P A .
C2 C 0.4630(4) 0.3463(3) 0.2655(4) 0.0486(14) Uani 1 1 d . . . . .
H2 H 0.434149 0.289677 0.277211 0.058 Uiso 1 1 d R U . . .
C4 C 0.2680(4) 0.6419(4) 0.1708(4) 0.0431(12) Uani 1 1 d . . . . .
C1 C 0.4424(4) 0.4451(3) 0.2754(4) 0.0435(12) Uani 1 1 d . . . . .
C6 C 0.2580(4) 0.7502(4) 0.1332(4) 0.0545(15) Uani 1 1 d . . . . .
H6A H 0.244552 0.794243 0.179413 0.082 Uiso 1 1 calc R U . . .
H6B H 0.208083 0.753983 0.068165 0.082 Uiso 1 1 calc R U . . .
H6C H 0.315003 0.771687 0.127819 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1805(4) 0.6107(5) 0.1843(5) 0.0632(17) Uani 1 1 d . . . . .
H7A H 0.186334 0.541109 0.207800 0.095 Uiso 1 1 calc R U . . .
H7B H 0.128488 0.616049 0.121018 0.095 Uiso 1 1 calc R U . . .
H7C H 0.170717 0.655037 0.232712 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3781(5) 0.4931(4) 0.3129(5) 0.0592(17) Uani 1 1 d . . . . .
H3A H 0.399041 0.483496 0.385160 0.071 Uiso 1 1 calc R U . . .
H3B H 0.316619 0.463004 0.281158 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4644(6) 0.6855(7) 0.4712(5) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.484633 0.615328 0.479952 0.154 Uiso 1 1 calc R U . . .
H9B H 0.466156 0.712338 0.534114 0.154 Uiso 1 1 calc R U . . .
H9C H 0.504935 0.725224 0.448884 0.154 Uiso 1 1 calc R U . . .
C8 C 0.3678(5) 0.6913(5) 0.3949(4) 0.0566(16) Uani 1 1 d . . . . .
C11 C 0.3406(5) 0.8019(4) 0.3744(5) 0.0595(17) Uani 1 1 d . . . . .
H11A H 0.375495 0.832895 0.339232 0.089 Uiso 1 1 calc R U . . .
H11B H 0.353617 0.837176 0.436968 0.089 Uiso 1 1 calc R U . . .
H11C H 0.275245 0.806582 0.333754 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3023(6) 0.6403(5) 0.4349(6) 0.093(3) Uani 1 1 d . . . . .
H10A H 0.239805 0.644401 0.385413 0.139 Uiso 1 1 calc R U . . .
H10B H 0.305574 0.674368 0.495419 0.139 Uiso 1 1 calc R U . . .
H10C H 0.319536 0.569609 0.449413 0.139 Uiso 1 1 calc R U . . .
C5 C 0.2807(4) 0.5734(5) 0.0928(4) 0.0603(16) Uani 1 1 d . . . . .
H5A H 0.335525 0.593797 0.082035 0.090 Uiso 1 1 calc R U . . .
H5B H 0.227345 0.579005 0.030692 0.090 Uiso 1 1 calc R U . . .
H5C H 0.287343 0.503548 0.115789 0.090 Uiso 1 1 calc R U . . .
C12A C 0.5014(17) 0.8753(5) 0.2397(10) 0.039(3) Uani 0.5 1 d D U P A -1
C17A C 0.4556(8) 0.9056(7) 0.1423(8) 0.053(3) Uani 0.5 1 d D U P A -1
H17A H 0.432863 0.855937 0.092240 0.064 Uiso 0.5 1 calc R U P A -1
C16A C 0.4423(8) 1.0057(7) 0.1166(8) 0.056(3) Uani 0.5 1 d D U P A -1
H16A H 0.411466 1.024293 0.049449 0.068 Uiso 0.5 1 calc R U P A -1
C15A C 0.4737(15) 1.0784(8) 0.1881(9) 0.052(4) Uani 0.5 1 d D U P A -1
H15A H 0.462938 1.147457 0.170936 0.063 Uiso 0.5 1 calc R U P A -1
C14A C 0.5208(15) 1.0508(8) 0.2846(9) 0.052(4) Uani 0.5 1 d D U P A -1
H14A H 0.544519 1.100994 0.333908 0.062 Uiso 0.5 1 calc R U P A -1
C13A C 0.5338(7) 0.9512(7) 0.3102(8) 0.047(3) Uani 0.5 1 d D U P A -1
H13A H 0.565527 0.933520 0.377514 0.057 Uiso 0.5 1 calc R U P A -1
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'
P P 0.2955 0.4335 '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
8 5 1 0.0244
4 3 -9 0.0376
-7 -5 -1 0.0206
-2 -2 9 0.0772
-2 8 3 0.0151
10 -1 -1 0.0333
0 -8 -3 0.0410
-10 2 1 0.0053
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
P1 Co1 P1 165.97(7) . 2_655 ?
N2A Co1 P1 96.9(4) . . ?
N2A Co1 P1 97.0(4) . 2_655 ?
N2A Co1 N1 171.5(3) . . ?
N1 Co1 P1 82.99(4) . 2_655 ?
N1 Co1 P1 82.99(4) . . ?
C4 P1 Co1 111.95(17) . . ?
C4 P1 C8 113.3(3) . . ?
C3 P1 Co1 102.6(2) . . ?
C3 P1 C4 104.0(3) . . ?
C3 P1 C8 103.8(3) . . ?
C8 P1 Co1 119.0(2) . . ?
C12A N2A Co1 165.0(10) . . ?
C1 N1 Co1 126.4(3) . . ?
C1 N1 Co1 126.4(3) 2_655 . ?
C1 N1 C1 107.2(6) . 2_655 ?
C2 C2 H2 126.0 2_655 . ?
C1 C2 C2 107.1(3) . 2_655 ?
C1 C2 H2 126.9 . . ?
C6 C4 P1 110.3(4) . . ?
C6 C4 C7 109.2(5) . . ?
C6 C4 C5 108.4(5) . . ?
C7 C4 P1 114.6(4) . . ?
C7 C4 C5 108.6(5) . . ?
C5 C4 P1 105.6(4) . . ?
N1 C1 C3 117.9(4) . . ?
C2 C1 N1 109.2(5) . . ?
C2 C1 C3 132.7(5) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C3 H3A 110.2 . . ?
P1 C3 H3B 110.2 . . ?
C1 C3 P1 107.4(4) . . ?
C1 C3 H3A 110.2 . . ?
C1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C9 C8 P1 104.1(4) . . ?
C9 C8 C11 108.9(6) . . ?
C9 C8 C10 109.7(6) . . ?
C11 C8 P1 111.4(4) . . ?
C11 C8 C10 108.6(5) . . ?
C10 C8 P1 114.0(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2A C12A C17A 101.3(9) . . ?
N2A C12A C13A 141.5(12) . . ?
C17A C12A C13A 116.8(9) . . ?
C12A C17A H17A 119.1 . . ?
C16A C17A C12A 121.7(9) . . ?
C16A C17A H17A 119.1 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0(9) . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.2 . . ?
C16A C15A C14A 119.5(9) . . ?
C14A C15A H15A 120.2 . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A C15A 120.5(9) . . ?
C13A C14A H14A 119.8 . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.5(9) . . ?
C14A C13A H13A 119.3 . . ?
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 P1 2.2455(13) 2_655 ?
Co1 P1 2.2454(13) . ?
Co1 N2A 1.724(6) . ?
Co1 N1 1.890(6) . ?
P1 C4 1.862(6) . ?
P1 C3 1.843(5) . ?
P1 C8 1.878(6) . ?
N2A C12A 1.320(9) . ?
N1 C1 1.381(6) 2_655 ?
N1 C1 1.381(6) . ?
C2 C2 1.413(11) 2_655 ?
C2 H2 0.9305 . ?
C2 C1 1.376(6) . ?
C4 C6 1.528(7) . ?
C4 C7 1.532(7) . ?
C4 C5 1.537(7) . ?
C1 C3 1.478(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.514(10) . ?
C8 C11 1.530(8) . ?
C8 C10 1.535(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12A C17A 1.391(10) . ?
C12A C13A 1.396(9) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.378(10) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.373(10) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.374(10) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.370(10) . ?
C13A H13A 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
Co1 P1 C4 C6 -66.6(4) . . . . ?
Co1 P1 C4 C7 169.7(3) . . . . ?
Co1 P1 C4 C5 50.2(4) . . . . ?
Co1 P1 C3 C1 -16.8(5) . . . . ?
Co1 P1 C8 C9 -36.4(5) . . . . ?
Co1 P1 C8 C11 80.9(5) . . . . ?
Co1 P1 C8 C10 -155.9(4) . . . . ?
Co1 N2A C12A C17A 159(5) . . . . ?
Co1 N2A C12A C13A -29(8) . . . . ?
Co1 N1 C1 C2 179.6(3) . . . . ?
Co1 N1 C1 C3 -4.5(6) . . . . ?
P1 Co1 N2A C12A -72(6) 2_655 . . . ?
P1 Co1 N2A C12A 110(6) . . . . ?
P1 Co1 N1 C1 173.6(3) . . . 2_655 ?
P1 Co1 N1 C1 -6.4(3) . . . . ?
P1 Co1 N1 C1 -6.4(3) 2_655 . . 2_655 ?
P1 Co1 N1 C1 173.6(3) 2_655 . . . ?
N2A C12A C17A C16A 173.9(17) . . . . ?
N2A C12A C13A C14A -171(3) . . . . ?
N1 C1 C3 P1 14.8(7) . . . . ?
C2 C2 C1 N1 1.1(8) 2_655 . . . ?
C2 C2 C1 C3 -174.1(7) 2_655 . . . ?
C2 C1 C3 P1 -170.4(6) . . . . ?
C4 P1 C3 C1 100.0(5) . . . . ?
C4 P1 C8 C9 -171.0(5) . . . . ?
C4 P1 C8 C11 -53.8(5) . . . . ?
C4 P1 C8 C10 69.5(5) . . . . ?
C1 N1 C1 C2 -0.4(3) 2_655 . . . ?
C1 N1 C1 C3 175.5(6) 2_655 . . . ?
C3 P1 C4 C6 -176.7(4) . . . . ?
C3 P1 C4 C7 59.7(4) . . . . ?
C3 P1 C4 C5 -59.8(4) . . . . ?
C3 P1 C8 C9 76.8(5) . . . . ?
C3 P1 C8 C11 -166.0(5) . . . . ?
C3 P1 C8 C10 -42.7(6) . . . . ?
C8 P1 C4 C6 71.3(5) . . . . ?
C8 P1 C4 C7 -52.4(5) . . . . ?
C8 P1 C4 C5 -171.9(4) . . . . ?
C8 P1 C3 C1 -141.3(5) . . . . ?
C12A C17A C16A C15A -0.8(15) . . . . ?
C17A C12A C13A C14A 0(3) . . . . ?
C17A C16A C15A C14A 2.1(19) . . . . ?
C16A C15A C14A C13A -2.3(16) . . . . ?
C15A C14A C13A C12A 1(2) . . . . ?
C13A C12A C17A C16A 0(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.5241 4.8589 0.7023 0.0304 0.0801 0.9963
4.0365 3.1918 -8.8324 0.3330 0.9386 0.0906
-7.2904 -4.6623 -1.3979 -0.0047 -0.0078 -1.0000
-2.4206 -2.1570 9.1192 -0.3311 -0.9346 0.1299
-1.9478 8.1424 3.1100 -0.8145 0.2877 0.5038
9.7023 -0.5701 -0.5306 0.5884 -0.2102 0.7808
-0.3127 -8.0661 -3.0075 0.6823 -0.2405 -0.6904
-9.6968 1.5367 0.8921 -0.6719 0.2397 -0.7008
