data_1217_auto
_audit_creation_date               2026-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          CO-YJ
_chemical_formula_moiety           'C22 H28 Br2 Co O2 P2'
_chemical_formula_sum              'C22 H28 Br2 Co O2 P2'
_chemical_formula_weight           605.13
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Co C H O P Br'
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'
 'O' 'O' 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system        'trigonal'
_space_group_IT_number             154
_space_group_name_H-M_alt          'P 32 2 1'
_space_group_name_Hall             'P 32 2"'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'
 'y, x, -z'
 'x-y, -y, -z+1/3'
 '-x, -x+y, -z+2/3'

_cell_length_a                     10.13310(10)
_cell_length_b                     10.13310(10)
_cell_length_c                     20.9219(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1860.44(5)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      8281
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        74.6030
_cell_measurement_theta_min        5.0110
_shelx_estimated_absorpt_T_max     0.419
_shelx_estimated_absorpt_T_min     0.227
_exptl_absorpt_coefficient_mu      10.540
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.56303
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.134a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic greenish green'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.620
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               909
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0350
_diffrn_reflns_av_unetI/netI       0.0245
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.978
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              11981
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.980
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.327
_diffrn_reflns_theta_min           5.040
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 -31.00   0.50    0.09    -- -103.20  61.00 150.00   76
  2  ω    -25.00  25.00   0.50    0.05    --  -49.87  19.00 120.00  100
  3  ω   -103.00 -31.00   0.50    0.09    -- -103.20  77.00 -30.00  144
  4  ω    -25.00  25.00   0.50    0.05    --  -49.87  19.00-120.00  100
  5  ω    -69.00 -31.00   0.50    0.09    -- -103.20  61.00-150.00   76
  6  ω    -94.00 -12.00   0.50    0.05    --  -49.87 124.00-156.00  164
  7  ω   -110.00 -34.00   0.50    0.09    -- -103.20 122.00 114.00  152
  8  ω   -175.00 -93.00   0.50    0.09    -- -103.20 -23.00-172.00  164
  9  ω   -122.00 -39.00   0.50    0.05    --  -49.87 -38.00 -60.00  166
 10  ω     28.00  76.00   0.50    0.05    --   49.87  77.00  60.00   96
 11  ω     90.00 177.00   0.50    0.09    --  103.20   9.00 114.00  174
 12  ω     31.00 107.00   0.50    0.09    --  103.20 -77.00  30.00  152
 13  ω     31.00  73.00   0.50    0.09    --  103.20 -61.00  60.00   84
 14  ω     31.00  73.00   0.50    0.09    --  103.20 -61.00   0.00   84
 15  ω     31.00  73.00   0.50    0.09    --  103.20 -61.00 -60.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0168793000
_diffrn_orient_matrix_UB_12        -0.0332578000
_diffrn_orient_matrix_UB_13        0.0704545000
_diffrn_orient_matrix_UB_21        0.1026905000
_diffrn_orient_matrix_UB_22        -0.0644407000
_diffrn_orient_matrix_UB_23        -0.0204686000
_diffrn_orient_matrix_UB_31        0.1414802000
_diffrn_orient_matrix_UB_32        0.1598441000
_diffrn_orient_matrix_UB_33        0.0064118000
_diffrn_oxdiff_digest_frames
;
015d7d9662135878b68c0f6db8746f405a018166bb0
;
_diffrn_oxdiff_digest_hkl
;
0185909022d1c885b4700b2e05c13dcbd2f6af
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.714
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.982
_reflns_number_gt                  2458
_reflns_number_total               2522
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.134a 64-bit (release 09-08-2024))'
_computing_data_reduction          'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.468
_refine_diff_density_min           -0.507
_refine_diff_density_rms           0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.198(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       136
_refine_ls_number_reflns           2522
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0231
_refine_ls_R_factor_gt             0.0222
_refine_ls_restrained_S_all        1.041
_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)+(0.0210P)²+1.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0519
_refine_ls_wR_factor_ref           0.0522
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.802(5)
 0.198(5)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00C)
3.c Idealised Me refined as rotating group:
 C00C(H00D,H00E,H00F), C00E(H00G,H00H,H00I), C00F(H00J,H00K,H00L)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Br01 Br 1.17441(4) 0.35292(5) 0.39663(2) 0.03442(13) Uani 1 1 d . . . . .
 Co02 Co 1.0000 0.38369(7) 0.3333 0.01606(17) Uani 1 2 d S T P . .
 P003 P 0.86514(9) 0.46532(9) 0.39992(4) 0.01398(16) Uani 1 1 d . . . . .
 O004 O 0.9420(3) 0.5818(3) 0.51861(10) 0.0241(5) Uani 1 1 d . . . . .
 C005 C 0.9686(4) 0.6700(4) 0.41159(15) 0.0157(6) Uani 1 1 d . . . . .
 C006 C 1.0174(4) 0.7907(4) 0.36841(15) 0.0173(6) Uani 1 1 d . . . . .
 C007 C 1.1290(4) 0.9671(4) 0.45671(17) 0.0243(7) Uani 1 1 d . . . . .
 H007 H 1.1874 1.0693 0.4713 0.029 Uiso 1 1 calc R . . . .
 C008 C 1.0973(4) 0.9394(4) 0.39229(17) 0.0229(7) Uani 1 1 d . . . . .
 H008 H 1.1304 1.0228 0.3637 0.028 Uiso 1 1 calc R . . . .
 C009 C 0.8912(4) 0.4389(4) 0.48607(15) 0.0238(7) Uani 1 1 d . . . . .
 H00A H 0.7938 0.3594 0.5046 0.029 Uiso 1 1 calc R . . . .
 H00B H 0.9677 0.4061 0.4910 0.029 Uiso 1 1 calc R . . . .
 C00A C 1.0772(4) 0.8486(4) 0.50046(17) 0.0236(7) Uani 1 1 d . . . . .
 H00C H 1.0958 0.8679 0.5449 0.028 Uiso 1 1 calc R . . . .
 C00B C 0.6587(4) 0.4016(4) 0.38893(15) 0.0192(7) Uani 1 1 d . . . . .
 C00C C 0.6330(4) 0.4279(4) 0.31924(17) 0.0250(7) Uani 1 1 d . . . . .
 H00D H 0.6915 0.5371 0.3096 0.038 Uiso 1 1 calc GR . . . .
 H00E H 0.5243 0.3906 0.3122 0.038 Uiso 1 1 calc GR . . . .
 H00F H 0.6665 0.3729 0.2912 0.038 Uiso 1 1 calc GR . . . .
 C00D C 0.9976(4) 0.7014(4) 0.47701(16) 0.0196(7) Uani 1 1 d . . . . .
 C00E C 0.5702(4) 0.2302(4) 0.40327(18) 0.0276(8) Uani 1 1 d . . . . .
 H00G H 0.6067 0.1776 0.3753 0.041 Uiso 1 1 calc GR . . . .
 H00H H 0.4613 0.1906 0.3956 0.041 Uiso 1 1 calc GR . . . .
 H00I H 0.5860 0.2130 0.4480 0.041 Uiso 1 1 calc GR . . . .
 C00F C 0.6111(4) 0.4873(5) 0.4344(2) 0.0352(9) Uani 1 1 d . . . . .
 H00J H 0.6304 0.4694 0.4785 0.053 Uiso 1 1 calc GR . . . .
 H00K H 0.5022 0.4513 0.4289 0.053 Uiso 1 1 calc GR . . . .
 H00L H 0.6699 0.5967 0.4250 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Br01 Co02 2.3506(5) . ?
 Co02 Br01 2.3506(5) 6_765 ?
 Co02 P003 2.3713(9) 6_765 ?
 Co02 P003 2.3713(9) . ?
 P003 C005 1.813(3) . ?
 P003 C009 1.860(3) . ?
 P003 C00B 1.870(3) . ?
 O004 C009 1.442(4) . ?
 O004 C00D 1.364(4) . ?
 C005 C006 1.397(5) . ?
 C005 C00D 1.403(4) . ?
 C006 C006 1.499(6) 6_765 ?
 C006 C008 1.398(5) . ?
 C007 C008 1.382(5) . ?
 C007 C00A 1.387(5) . ?
 C00A C00D 1.383(5) . ?
 C00B C00C 1.528(5) . ?
 C00B C00E 1.533(5) . ?
 C00B C00F 1.520(5) . ?

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
 Br01 Co02 Br01 118.86(4) 6_765 . ?
 Br01 Co02 P003 109.27(2) . 6_765 ?
 Br01 Co02 P003 108.54(2) . . ?
 Br01 Co02 P003 108.53(2) 6_765 6_765 ?
 Br01 Co02 P003 109.27(2) 6_765 . ?
 P003 Co02 P003 100.87(5) 6_765 . ?
 C005 P003 Co02 111.96(11) . . ?
 C005 P003 C009 89.52(15) . . ?
 C005 P003 C00B 108.59(15) . . ?
 C009 P003 Co02 111.77(12) . . ?
 C009 P003 C00B 106.53(16) . . ?
 C00B P003 Co02 123.21(10) . . ?
 C00D O004 C009 111.9(2) . . ?
 C006 C005 P003 131.6(2) . . ?
 C006 C005 C00D 119.4(3) . . ?
 C00D C005 P003 109.1(2) . . ?
 C005 C006 C006 124.8(2) . 6_765 ?
 C005 C006 C008 118.2(3) . . ?
 C008 C006 C006 116.9(2) . 6_765 ?
 C008 C007 C00A 121.2(3) . . ?
 C007 C008 C006 121.2(3) . . ?
 O004 C009 P003 108.6(2) . . ?
 C00D C00A C007 117.6(3) . . ?
 C00C C00B P003 108.4(2) . . ?
 C00C C00B C00E 109.3(3) . . ?
 C00E C00B P003 106.7(2) . . ?
 C00F C00B P003 110.2(2) . . ?
 C00F C00B C00C 111.5(3) . . ?
 C00F C00B C00E 110.6(3) . . ?
 O004 C00D C005 118.3(3) . . ?
 O004 C00D C00A 119.4(3) . . ?
 C00A C00D C005 122.3(3) . . ?

_olex2_submission_original_sample_id  Co-YJ
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.628
_oxdiff_exptl_absorpt_empirical_full_min  0.780
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.802(5)
 2 0.198(5)

