#------------------------------------------------------------------------------
#$Date: 2021-09-21 01:59:05 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708354.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_7708354
loop_
_publ_author_name
'Kelly, John A.'
'Gramüller, Johannes'
'Gschwind, Ruth M.'
'Wolf, Robert'
_publ_section_title
;
 Low-oxidation state cobalt--magnesium complexes: ion-pairing and
 reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02621F
_journal_year                    2021
_chemical_formula_moiety         'C35 H51 Co Mg N2 P6'
_chemical_formula_sum            'C35 H51 Co Mg N2 P6'
_chemical_formula_weight         768.83
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9829(2)
_cell_length_b                   18.9262(2)
_cell_length_c                   16.1632(2)
_cell_measurement_reflns_used    22309
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8480
_cell_measurement_theta_min      4.1340
_cell_volume                     7566.04(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    4.13    --  -42.29  37.00  60.00   99
  2  ω    -75.00  34.00   1.00    4.13    --  -42.29  77.00 -60.00  109
  3  ω     24.00 109.00   1.00   16.52    --  106.40 -94.00  90.00   85
  4  ω     30.00  69.00   1.00   16.52    --  106.40 -30.00 150.00   39
  5  ω     81.00 158.00   1.00   16.52    --  106.40  45.00  30.00   77
  6  ω     30.00  69.00   1.00   16.52    --  106.40 -30.00  30.00   39
  7  ω     73.00 158.00   1.00   16.52    --  106.40 125.00-120.00   85
  8  ω     30.00  69.00   1.00   16.52    --  106.40 -30.00 120.00   39
  9  ω     82.00 158.00   1.00   16.52    --  106.40  38.00 -36.00   76
 10  ω     73.00 158.00   1.00   16.52    --  106.40 125.00-180.00   85
 11  ω     30.00  69.00   1.00   16.52    --  106.40 -30.00  90.00   39
 12  ω     54.00 158.00   1.00   16.52    --  106.40  15.00 -60.00  104
 13  ω   -114.00 -14.00   1.00    4.13    --  -42.29 -57.00  90.00  100
 14  ω   -118.00 -10.00   1.00    4.13    --  -42.29 -77.00 -30.00  108
 15  ω     54.00 158.00   1.00   16.52    --  106.40  15.00-180.00  104
 16  ω     33.00  77.00   1.00   16.52    --  106.40 -45.00 -90.00   44
 17  ω     33.00 121.00   1.00   16.52    --  106.40-125.00  60.00   88
 18  ω     74.00 158.00   1.00   16.52    --  106.40  77.00  60.00   84
 19  ω     24.00 109.00   1.00   16.52    --  106.40 -94.00-120.00   85
 20  ω     33.00  77.00   1.00   16.52    --  106.40 -45.00-150.00   44
 21  ω   -114.00 -28.00   1.00    4.13    --  -42.29 -57.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601933000
_diffrn_orient_matrix_UB_12      -0.0159709000
_diffrn_orient_matrix_UB_13      -0.0289910000
_diffrn_orient_matrix_UB_21      0.0148718000
_diffrn_orient_matrix_UB_22      -0.0360470000
_diffrn_orient_matrix_UB_23      -0.0791660000
_diffrn_orient_matrix_UB_31      0.0059101000
_diffrn_orient_matrix_UB_32      -0.0711673000
_diffrn_orient_matrix_UB_33      0.0465813000
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36692
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.968
_diffrn_reflns_theta_min         3.574
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_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)+(0.0402P)²+6.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7445
_reflns_number_total             7610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02621f2.cif
_cod_data_source_block           c2m
_cod_database_code               7708354
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C280 H408 Co8 N16 P56 Mg'
_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   0.556
_shelx_estimated_absorpt_t_min   0.186
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C24(H24a,H24b), C14(H14a,H14b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C20(H20), C9(H9), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C33(H33a,H33b,
 H33c), C5(H5a,H5b,H5c), C25(H25a,H25b,H25c), C13(H13a,H13b,H13c), C29(H29a,
 H29b,H29c), C15(H15a,H15b,H15c), C30(H30a,H30b,H30c), C28(H28a,H28b,H28c),
 C23(H23a,H23b,H23c)
;
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.756
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 0.16168(2) 0.34424(2) 0.32933(2) 0.01223(6) Uani 1 1 d . . . . .
P3 P 0.19466(2) 0.29032(2) 0.45000(2) 0.01540(8) Uani 1 1 d . . . . .
P6 P 0.12828(2) 0.43239(2) 0.24393(2) 0.01501(8) Uani 1 1 d . . . . .
P4 P 0.20642(2) 0.23786(2) 0.33426(2) 0.01698(8) Uani 1 1 d . . . . .
P5 P 0.07177(2) 0.32594(2) 0.30576(2) 0.01511(8) Uani 1 1 d . . . . .
P1 P 0.24623(2) 0.33566(2) 0.29807(2) 0.01944(9) Uani 1 1 d . . . . .
P2 P 0.23672(2) 0.38459(2) 0.41918(2) 0.01841(8) Uani 1 1 d . . . . .
Mg1 Mg 0.32042(2) 0.26566(2) 0.40242(3) 0.01355(10) Uani 1 1 d . . . . .
N2 N 0.38860(5) 0.32554(6) 0.41996(7) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.35050(5) 0.19620(6) 0.32476(7) 0.0139(2) Uani 1 1 d . . . . .
C1 C 0.40363(6) 0.18498(7) 0.33404(9) 0.0148(3) Uani 1 1 d . . . . .
C31 C 0.09785(5) 0.41238(7) 0.33544(9) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.44194(6) 0.22604(8) 0.38486(9) 0.0168(3) Uani 1 1 d . . . . .
H2 H 0.475912 0.205594 0.398223 0.020 Uiso 1 1 calc R U . . .
C16 C 0.38860(5) 0.39967(8) 0.44016(9) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.28548(5) 0.10389(8) 0.26999(9) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.28965(6) 0.07283(8) 0.35691(9) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.284740 0.110657 0.395625 0.023 Uiso 1 1 calc R U . . .
H12B H 0.325962 0.054509 0.372127 0.023 Uiso 1 1 calc R U . . .
C8 C 0.25145(6) 0.07513(8) 0.20269(10) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.230444 0.035928 0.211150 0.025 Uiso 1 1 calc R U . . .
C11 C 0.31468(6) 0.19248(8) 0.17541(9) 0.0186(3) Uani 1 1 d . . . . .
C26 C 0.10798(6) 0.34292(7) 0.21913(9) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.08586(6) 0.46079(8) 0.40470(9) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.43613(6) 0.29385(8) 0.41842(9) 0.0160(3) Uani 1 1 d . . . . .
C4 C 0.42580(6) 0.12646(8) 0.28523(10) 0.0204(3) Uani 1 1 d . . . . .
H4A H 0.404612 0.084489 0.288411 0.031 Uiso 1 1 calc R U . . .
H4B H 0.462658 0.117171 0.308368 0.031 Uiso 1 1 calc R U . . .
H4C H 0.424226 0.140522 0.227870 0.031 Uiso 1 1 calc R U . . .
C6 C 0.31722(6) 0.16296(7) 0.25559(9) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.37810(6) 0.42609(9) 0.28406(10) 0.0216(3) Uani 1 1 d . . . . .
H24A H 0.360203 0.463232 0.249165 0.026 Uiso 1 1 calc R U . . .
H24B H 0.355480 0.384287 0.276382 0.026 Uiso 1 1 calc R U . . .
C21 C 0.38308(6) 0.44884(8) 0.37429(9) 0.0183(3) Uani 1 1 d . . . . .
C34 C 0.03102(6) 0.49616(8) 0.37422(10) 0.0209(3) Uani 1 1 d . . . . .
H34A H 0.033553 0.522447 0.324121 0.031 Uiso 1 1 calc R U . . .
H34B H 0.021752 0.527532 0.416656 0.031 Uiso 1 1 calc R U . . .
H34C H 0.003626 0.460522 0.362895 0.031 Uiso 1 1 calc R U . . .
C35 C 0.08147(6) 0.41913(9) 0.48457(9) 0.0208(3) Uani 1 1 d . . . . .
H35A H 0.053756 0.383896 0.473286 0.031 Uiso 1 1 calc R U . . .
H35B H 0.072474 0.450736 0.526978 0.031 Uiso 1 1 calc R U . . .
H35C H 0.115413 0.396619 0.503565 0.031 Uiso 1 1 calc R U . . .
C10 C 0.27953(6) 0.16186(9) 0.10996(10) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.277182 0.180955 0.056556 0.028 Uiso 1 1 calc R U . . .
C27 C 0.10874(6) 0.30251(8) 0.13873(9) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.34992(7) 0.25442(9) 0.15779(10) 0.0256(3) Uani 1 1 d . . . . .
H14A H 0.379424 0.236778 0.130517 0.031 Uiso 1 1 calc R U . . .
H14B H 0.365560 0.275028 0.210655 0.031 Uiso 1 1 calc R U . . .
C17 C 0.39258(6) 0.42217(8) 0.52338(10) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.38342(6) 0.52064(8) 0.39364(11) 0.0240(3) Uani 1 1 d . . . . .
H20 H 0.380533 0.553700 0.350668 0.029 Uiso 1 1 calc R U . . .
C9 C 0.24838(6) 0.10401(9) 0.12327(10) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.225313 0.084342 0.079068 0.029 Uiso 1 1 calc R U . . .
C33 C 0.12900(6) 0.51849(8) 0.42198(10) 0.0222(3) Uani 1 1 d . . . . .
H33A H 0.162874 0.497433 0.444616 0.033 Uiso 1 1 calc R U . . .
H33B H 0.118261 0.551760 0.461350 0.033 Uiso 1 1 calc R U . . .
H33C H 0.132883 0.542420 0.370799 0.033 Uiso 1 1 calc R U . . .
C5 C 0.48819(6) 0.33165(8) 0.45224(11) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.486823 0.379376 0.431946 0.034 Uiso 1 1 calc R U . . .
H5B H 0.518247 0.307560 0.433972 0.034 Uiso 1 1 calc R U . . .
H5C H 0.492429 0.331925 0.512202 0.034 Uiso 1 1 calc R U . . .
C25 C 0.43221(7) 0.40995(10) 0.25517(11) 0.0274(3) Uani 1 1 d . . . . .
H25A H 0.426692 0.400106 0.196320 0.041 Uiso 1 1 calc R U . . .
H25B H 0.448296 0.369590 0.284920 0.041 Uiso 1 1 calc R U . . .
H25C H 0.455761 0.449963 0.266065 0.041 Uiso 1 1 calc R U . . .
C19 C 0.38796(7) 0.54359(9) 0.47550(12) 0.0295(4) Uani 1 1 d . . . . .
H19 H 0.388363 0.591677 0.487381 0.035 Uiso 1 1 calc R U . . .
C13 C 0.24975(7) 0.01422(9) 0.36857(11) 0.0283(4) Uani 1 1 d . . . . .
H13A H 0.255386 -0.024855 0.332915 0.042 Uiso 1 1 calc R U . . .
H13B H 0.213511 0.031573 0.354370 0.042 Uiso 1 1 calc R U . . .
H13C H 0.255167 -0.001066 0.425770 0.042 Uiso 1 1 calc R U . . .
C29 C 0.06294(7) 0.33297(9) 0.07473(10) 0.0247(3) Uani 1 1 d . . . . .
H29A H 0.028820 0.325298 0.094146 0.037 Uiso 1 1 calc R U . . .
H29B H 0.062939 0.309828 0.021880 0.037 Uiso 1 1 calc R U . . .
H29C H 0.068547 0.382733 0.068333 0.037 Uiso 1 1 calc R U . . .
C15 C 0.32082(7) 0.31241(9) 0.10351(10) 0.0280(3) Uani 1 1 d . . . . .
H15A H 0.307878 0.293723 0.049144 0.042 Uiso 1 1 calc R U . . .
H15B H 0.345423 0.350572 0.098261 0.042 Uiso 1 1 calc R U . . .
H15C H 0.290818 0.329450 0.128943 0.042 Uiso 1 1 calc R U . . .
C22 C 0.39844(8) 0.37049(9) 0.59554(10) 0.0297(4) Uani 1 1 d . . . . .
H22A H 0.404559 0.323654 0.574361 0.036 Uiso 1 1 calc R U . . .
H22B H 0.364774 0.369208 0.618936 0.036 Uiso 1 1 calc R U . . .
C18 C 0.39191(7) 0.49478(9) 0.53955(11) 0.0276(3) Uani 1 1 d . . . . .
H18 H 0.394155 0.510444 0.594466 0.033 Uiso 1 1 calc R U . . .
C30 C 0.09745(8) 0.22396(9) 0.14981(11) 0.0332(4) Uani 1 1 d . . . . .
H30A H 0.125383 0.203988 0.189868 0.050 Uiso 1 1 calc R U . . .
H30B H 0.096738 0.200153 0.097218 0.050 Uiso 1 1 calc R U . . .
H30C H 0.063131 0.218386 0.169305 0.050 Uiso 1 1 calc R U . . .
C28 C 0.16235(7) 0.31223(12) 0.10466(11) 0.0341(4) Uani 1 1 d . . . . .
H28A H 0.170918 0.361630 0.103487 0.051 Uiso 1 1 calc R U . . .
H28B H 0.159261 0.293316 0.049078 0.051 Uiso 1 1 calc R U . . .
H28C H 0.190511 0.287834 0.140030 0.051 Uiso 1 1 calc R U . . .
C23 C 0.44437(11) 0.38823(12) 0.66508(13) 0.0507(6) Uani 1 1 d . . . . .
H23A H 0.477122 0.395476 0.641497 0.076 Uiso 1 1 calc R U . . .
H23B H 0.449293 0.349911 0.704329 0.076 Uiso 1 1 calc R U . . .
H23C H 0.435587 0.430480 0.693165 0.076 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 0.0181 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'
Mg Mg 0.1719 0.1771 '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_
_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
P3 Co1 P4 57.063(14) . . ?
P3 Co1 P2 56.307(14) . . ?
P6 Co1 P3 157.871(17) . . ?
P6 Co1 P4 143.835(17) . . ?
P6 Co1 P5 74.655(14) . . ?
P6 Co1 P2 109.590(16) . . ?
P4 Co1 P2 85.462(15) . . ?
P5 Co1 P3 108.138(16) . . ?
P5 Co1 P4 109.869(16) . . ?
P5 Co1 P2 148.311(17) . . ?
P1 Co1 P3 85.481(15) . . ?
P1 Co1 P6 101.231(16) . . ?
P1 Co1 P4 58.420(15) . . ?
P1 Co1 P5 153.938(18) . . ?
P1 Co1 P2 57.643(15) . . ?
C31 Co1 P3 115.63(4) . . ?
C31 Co1 P6 48.98(4) . . ?
C31 Co1 P4 157.05(4) . . ?
C31 Co1 P5 49.09(4) . . ?
C31 Co1 P1 144.42(4) . . ?
C31 Co1 P2 108.92(4) . . ?
C31 Co1 C26 68.78(5) . . ?
C26 Co1 P3 148.43(4) . . ?
C26 Co1 P6 48.90(4) . . ?
C26 Co1 P4 105.78(4) . . ?
C26 Co1 P5 48.97(4) . . ?
C26 Co1 P1 108.72(4) . . ?
C26 Co1 P2 154.79(4) . . ?
Co1 P3 Mg1 150.257(19) . 7_556 ?
P4 P3 Co1 62.551(14) . . ?
P4 P3 Mg1 129.59(2) . 7_556 ?
P2 P3 Co1 63.718(15) . . ?
P2 P3 P4 92.834(19) . . ?
P2 P3 Mg1 131.56(2) . 7_556 ?
C31 P6 Co1 60.12(4) . . ?
C31 P6 C26 81.15(7) . . ?
C26 P6 Co1 60.43(5) . . ?
Co1 P4 Mg1 107.202(17) . . ?
P3 P4 Co1 60.386(14) . . ?
P3 P4 P1 88.047(19) . . ?
P3 P4 Mg1 80.674(17) . . ?
P1 P4 Co1 59.600(14) . . ?
P1 P4 Mg1 60.334(16) . . ?
C31 P5 Co1 60.02(4) . . ?
C26 P5 Co1 60.35(5) . . ?
C26 P5 C31 80.93(6) . . ?
Co1 P1 Mg1 118.951(19) . . ?
P4 P1 Co1 61.980(14) . . ?
P4 P1 Mg1 73.555(17) . . ?
P2 P1 Co1 63.138(15) . . ?
P2 P1 P4 90.451(19) . . ?
P2 P1 Mg1 78.487(18) . . ?
Co1 P2 Mg1 101.541(16) . . ?
P3 P2 Co1 59.975(14) . . ?
P3 P2 P1 88.553(19) . . ?
P3 P2 Mg1 77.147(16) . . ?
P1 P2 Co1 59.219(14) . . ?
P1 P2 Mg1 57.425(15) . . ?
P3 Mg1 P4 90.706(17) 7_556 . ?
P3 Mg1 P2 91.596(16) 7_556 . ?
P4 Mg1 P2 62.380(13) . . ?
P1 Mg1 P3 125.74(2) . 7_556 ?
P1 Mg1 P4 46.111(13) . . ?
P1 Mg1 P2 44.088(13) . . ?
N2 Mg1 P3 108.42(4) . 7_556 ?
N2 Mg1 P4 153.75(4) . . ?
N2 Mg1 P1 107.72(4) . . ?
N2 Mg1 P2 98.33(4) . . ?
N2 Mg1 N1 94.08(5) . . ?
N1 Mg1 P3 113.81(4) . 7_556 ?
N1 Mg1 P4 94.33(4) . . ?
N1 Mg1 P1 102.39(4) . . ?
N1 Mg1 P2 146.44(4) . . ?
C16 N2 Mg1 123.23(9) . . ?
C3 N2 Mg1 118.53(10) . . ?
C3 N2 C16 118.07(12) . . ?
C1 N1 Mg1 118.87(10) . . ?
C1 N1 C6 118.34(12) . . ?
C6 N1 Mg1 122.58(9) . . ?
N1 C1 C2 124.32(13) . . ?
N1 C1 C4 119.44(13) . . ?
C2 C1 C4 116.20(12) . . ?
P6 C31 Co1 70.90(5) . . ?
P6 C31 P5 98.71(7) . . ?
P5 C31 Co1 70.89(5) . . ?
C32 C31 Co1 130.58(10) . . ?
C32 C31 P6 129.38(11) . . ?
C32 C31 P5 130.30(10) . . ?
C1 C2 H2 115.5 . . ?
C1 C2 C3 129.09(13) . . ?
C3 C2 H2 115.5 . . ?
C21 C16 N2 118.43(13) . . ?
C17 C16 N2 120.76(13) . . ?
C17 C16 C21 120.79(14) . . ?
C8 C7 C12 121.85(14) . . ?
C8 C7 C6 118.47(14) . . ?
C6 C7 C12 119.68(13) . . ?
C7 C12 H12A 108.3 . . ?
C7 C12 H12B 108.3 . . ?
C7 C12 C13 115.98(13) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.10(15) . . ?
C9 C8 H8 119.4 . . ?
C6 C11 C14 121.92(13) . . ?
C10 C11 C6 118.30(14) . . ?
C10 C11 C14 119.75(14) . . ?
P6 C26 Co1 70.67(5) . . ?
P6 C26 P5 98.73(7) . . ?
P5 C26 Co1 70.68(5) . . ?
C27 C26 Co1 131.31(10) . . ?
C27 C26 P6 129.18(11) . . ?
C27 C26 P5 130.37(11) . . ?
C31 C32 C34 106.68(12) . . ?
C31 C32 C35 111.02(12) . . ?
C31 C32 C33 111.09(12) . . ?
C35 C32 C34 109.10(12) . . ?
C35 C32 C33 110.23(12) . . ?
C33 C32 C34 108.62(12) . . ?
N2 C3 C2 123.86(13) . . ?
N2 C3 C5 120.11(13) . . ?
C2 C3 C5 116.02(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 N1 119.67(13) . . ?
C11 C6 N1 119.25(13) . . ?
C11 C6 C7 120.99(13) . . ?
H24A C24 H24B 107.7 . . ?
C21 C24 H24A 108.9 . . ?
C21 C24 H24B 108.9 . . ?
C21 C24 C25 113.45(13) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C16 C21 C24 121.93(14) . . ?
C20 C21 C16 118.58(14) . . ?
C20 C21 C24 119.48(14) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.22(15) . . ?
C9 C10 H10 119.4 . . ?
C26 C27 C29 106.84(12) . . ?
C26 C27 C30 111.52(13) . . ?
C26 C27 C28 111.52(13) . . ?
C30 C27 C29 108.09(13) . . ?
C30 C27 C28 110.16(15) . . ?
C28 C27 C29 108.55(14) . . ?
C11 C14 H14A 108.5 . . ?
C11 C14 H14B 108.5 . . ?
C11 C14 C15 114.98(14) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C16 C17 C22 121.97(14) . . ?
C18 C17 C16 118.47(15) . . ?
C18 C17 C22 119.55(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.21(15) . . ?
C19 C20 H20 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.92(14) . . ?
C10 C9 H9 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.69(15) . . ?
C18 C19 H19 120.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 H22A 108.8 . . ?
C17 C22 H22B 108.8 . . ?
C17 C22 C23 113.98(15) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.23(16) . . ?
C19 C18 H18 119.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Co1 P3 2.2520(4) . ?
Co1 P6 2.2494(4) . ?
Co1 P4 2.2988(4) . ?
Co1 P5 2.2514(4) . ?
Co1 P1 2.2460(4) . ?
Co1 P2 2.3322(4) . ?
Co1 C31 2.0640(13) . ?
Co1 C26 2.0733(14) . ?
P3 P4 2.1740(5) . ?
P3 P2 2.1641(5) . ?
P3 Mg1 2.6847(6) 7_556 ?
P6 C31 1.7961(14) . ?
P6 C26 1.7965(15) . ?
P4 P1 2.2184(5) . ?
P4 Mg1 2.9523(6) . ?
P5 C31 1.8008(15) . ?
P5 C26 1.7998(15) . ?
P1 P2 2.2083(5) . ?
P1 Mg1 2.6747(6) . ?
P2 Mg1 3.1101(6) . ?
Mg1 N2 2.0322(13) . ?
Mg1 N1 2.0333(12) . ?
N2 C16 1.4405(18) . ?
N2 C3 1.3337(19) . ?
N1 C1 1.3316(18) . ?
N1 C6 1.4403(18) . ?
C1 C2 1.405(2) . ?
C1 C4 1.5096(19) . ?
C31 C32 1.5089(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(2) . ?
C16 C21 1.406(2) . ?
C16 C17 1.401(2) . ?
C7 C12 1.513(2) . ?
C7 C8 1.393(2) . ?
C7 C6 1.409(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.521(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C11 C6 1.404(2) . ?
C11 C10 1.401(2) . ?
C11 C14 1.517(2) . ?
C26 C27 1.510(2) . ?
C32 C34 1.5418(19) . ?
C32 C35 1.530(2) . ?
C32 C33 1.532(2) . ?
C3 C5 1.517(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C21 1.509(2) . ?
C24 C25 1.522(2) . ?
C21 C20 1.394(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(2) . ?
C27 C29 1.542(2) . ?
C27 C30 1.529(2) . ?
C27 C28 1.529(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(2) . ?
C17 C22 1.513(2) . ?
C17 C18 1.399(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(3) . ?
C9 H9 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.381(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.526(3) . ?
C18 H18 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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 P6 C31 P5 -66.20(5) . . . . ?
Co1 P6 C31 C32 127.32(14) . . . . ?
Co1 P6 C26 P5 65.88(5) . . . . ?
Co1 P6 C26 C27 -128.07(14) . . . . ?
Co1 P5 C31 P6 66.21(5) . . . . ?
Co1 P5 C31 C32 -127.50(14) . . . . ?
Co1 P5 C26 P6 -65.87(5) . . . . ?
Co1 P5 C26 C27 128.32(14) . . . . ?
Co1 C31 C32 C34 -177.57(10) . . . . ?
Co1 C31 C32 C35 -58.82(16) . . . . ?
Co1 C31 C32 C33 64.22(17) . . . . ?
Co1 C26 C27 C29 -170.73(11) . . . . ?
Co1 C26 C27 C30 71.36(18) . . . . ?
Co1 C26 C27 C28 -52.3(2) . . . . ?
P6 C31 C32 C34 84.06(15) . . . . ?
P6 C31 C32 C35 -157.19(11) . . . . ?
P6 C31 C32 C33 -34.15(18) . . . . ?
P6 C26 C27 C29 -72.24(16) . . . . ?
P6 C26 C27 C30 169.85(12) . . . . ?
P6 C26 C27 C28 46.24(19) . . . . ?
P5 C31 C32 C34 -78.30(15) . . . . ?
P5 C31 C32 C35 40.45(17) . . . . ?
P5 C31 C32 C33 163.49(11) . . . . ?
P5 C26 C27 C29 89.54(16) . . . . ?
P5 C26 C27 C30 -28.37(19) . . . . ?
P5 C26 C27 C28 -151.99(13) . . . . ?
Mg1 N2 C16 C21 -90.93(14) . . . . ?
Mg1 N2 C16 C17 87.43(15) . . . . ?
Mg1 N2 C3 C2 16.91(19) . . . . ?
Mg1 N2 C3 C5 -164.60(11) . . . . ?
Mg1 N1 C1 C2 -10.87(19) . . . . ?
Mg1 N1 C1 C4 171.56(10) . . . . ?
Mg1 N1 C6 C7 -80.48(15) . . . . ?
Mg1 N1 C6 C11 96.00(14) . . . . ?
N2 C16 C21 C24 -1.0(2) . . . . ?
N2 C16 C21 C20 -179.59(13) . . . . ?
N2 C16 C17 C22 1.6(2) . . . . ?
N2 C16 C17 C18 -179.44(14) . . . . ?
N1 C1 C2 C3 -17.1(2) . . . . ?
C1 N1 C6 C7 104.79(15) . . . . ?
C1 N1 C6 C11 -78.73(17) . . . . ?
C1 C2 C3 N2 13.5(2) . . . . ?
C1 C2 C3 C5 -165.03(15) . . . . ?
C31 P6 C26 Co1 -60.57(5) . . . . ?
C31 P6 C26 P5 5.31(6) . . . . ?
C31 P6 C26 C27 171.36(14) . . . . ?
C31 P5 C26 Co1 60.57(5) . . . . ?
C31 P5 C26 P6 -5.30(6) . . . . ?
C31 P5 C26 C27 -171.11(14) . . . . ?
C16 N2 C3 C2 -167.62(13) . . . . ?
C16 N2 C3 C5 10.9(2) . . . . ?
C16 C21 C20 C19 -1.3(2) . . . . ?
C16 C17 C22 C23 130.47(18) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C12 C7 C8 C9 -179.58(14) . . . . ?
C12 C7 C6 N1 -4.31(19) . . . . ?
C12 C7 C6 C11 179.28(13) . . . . ?
C8 C7 C12 C13 -7.1(2) . . . . ?
C8 C7 C6 N1 176.56(12) . . . . ?
C8 C7 C6 C11 0.2(2) . . . . ?
C11 C10 C9 C8 0.1(2) . . . . ?
C26 P6 C31 Co1 60.89(5) . . . . ?
C26 P6 C31 P5 -5.31(6) . . . . ?
C26 P6 C31 C32 -171.79(13) . . . . ?
C26 P5 C31 Co1 -60.90(5) . . . . ?
C26 P5 C31 P6 5.30(6) . . . . ?
C26 P5 C31 C32 171.60(14) . . . . ?
C3 N2 C16 C21 93.83(16) . . . . ?
C3 N2 C16 C17 -87.81(17) . . . . ?
C4 C1 C2 C3 160.50(15) . . . . ?
C6 N1 C1 C2 164.06(13) . . . . ?
C6 N1 C1 C4 -13.51(19) . . . . ?
C6 C7 C12 C13 173.80(13) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C6 C11 C10 C9 -0.4(2) . . . . ?
C6 C11 C14 C15 -135.64(15) . . . . ?
C24 C21 C20 C19 -179.94(15) . . . . ?
C21 C16 C17 C22 179.89(14) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C10 C11 C6 N1 -176.15(13) . . . . ?
C10 C11 C6 C7 0.3(2) . . . . ?
C10 C11 C14 C15 46.3(2) . . . . ?
C14 C11 C6 N1 5.8(2) . . . . ?
C14 C11 C6 C7 -177.79(14) . . . . ?
C14 C11 C10 C9 177.70(15) . . . . ?
C17 C16 C21 C24 -179.32(13) . . . . ?
C17 C16 C21 C20 2.1(2) . . . . ?
C20 C19 C18 C17 1.4(3) . . . . ?
C25 C24 C21 C16 -82.06(18) . . . . ?
C25 C24 C21 C20 96.55(17) . . . . ?
C22 C17 C18 C19 178.39(16) . . . . ?
C18 C17 C22 C23 -48.5(2) . . . . ?
