#------------------------------------------------------------------------------
#$Date: 2021-09-21 01:59:05 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708350.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_7708350
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         'C16 H24 Co, C37 H57 Mg N2 O3, C4 H8 O'
_chemical_formula_sum            'C57 H87.47 Co Mg N2 O4'
_chemical_formula_weight         948.00
_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_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                91.301(2)
_cell_angle_beta                 106.295(2)
_cell_angle_gamma                109.225(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6935(3)
_cell_length_b                   14.9701(4)
_cell_length_c                   16.3882(4)
_cell_measurement_reflns_used    25244
_cell_measurement_temperature    122.94(15)
_cell_measurement_theta_max      73.6740
_cell_measurement_theta_min      4.1540
_cell_volume                     2578.95(12)
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -19.00   1.00    8.00    --  -44.65 -57.00 150.00   95
  2  ω   -118.00 -73.00   1.00    8.00    --  -44.65-125.00-150.00   45
  3  ω   -114.00 -19.00   1.00    8.00    --  -44.65 -57.00-120.00   95
  4  ω      1.00  84.00   1.00    8.00    --   44.65 -99.00  30.00   83
  5  ω     31.00  91.00   1.00   23.00    --  104.50 -30.00-180.00   60
  6  ω     30.00 136.00   1.00   23.00    --  104.50 -77.00  60.00  106
  7  ω     34.00  98.00   1.00   23.00    --  104.50 -45.00-120.00   64
  8  ω     80.00 175.00   1.00   23.00    --  104.50  45.00-150.00   95
  9  ω     31.00 118.00   1.00   23.00    --  104.50-125.00  60.00   87
 10  ω     21.00 110.00   1.00   23.00    --  104.50 -94.00-120.00   89
 11  ω     31.00 118.00   1.00   23.00    --  104.50-125.00-150.00   87
 12  ω     65.00 178.00   1.00   23.00    --  104.50  15.00 150.00  113
 13  ω   -118.00 -73.00   1.00    8.00    --  -44.65-125.00  90.00   45
 14  ω   -126.00 -79.00   1.00    8.00    --  -44.65 -99.00   0.00   47
 15  ω   -114.00 -19.00   1.00    8.00    --  -44.65 -57.00   0.00   95
 16  ω     80.00 175.00   1.00   23.00    --  104.50  45.00  60.00   95
 17  ω     80.00 175.00   1.00   23.00    --  104.50  45.00 -90.00   95
 18  ω     73.00 178.00   1.00   23.00    --  104.50  77.00 150.00  105
 19  ω     73.00 178.00   1.00   23.00    --  104.50  76.00-133.00  105
 20  ω     78.00 174.00   1.00   23.00    --  104.50  61.00   0.00   96
 21  ω     65.00 178.00   1.00   23.00    --  104.50  15.00   0.00  113
 22  ω   -119.00 -13.00   1.00    8.00    --  -44.65 -77.00 -30.00  106
 23  ω   -114.00 -19.00   1.00    8.00    --  -44.65 -57.00  90.00   95
 24  ω     23.00  98.00   1.00    8.00    --   44.65-125.00 -90.00   75
 25  ω     73.00 178.00   1.00   23.00    --  104.50  77.00 -90.00  105
 26  ω     78.00 174.00   1.00   23.00    --  104.50  61.00 -30.00   96
 27  ω     73.00 178.00   1.00   23.00    --  104.50  77.00  90.00  105
 28  ω     73.00 178.00   1.00   23.00    --  104.50  77.00   0.00  105
 29  ω     73.00 178.00   1.00   23.00    --  104.50  77.00  60.00  105
 30  ω     73.00 178.00   1.00   23.00    --  104.50  77.00 120.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1086509000
_diffrn_orient_matrix_UB_12      0.0016024000
_diffrn_orient_matrix_UB_13      -0.0784769000
_diffrn_orient_matrix_UB_21      0.0363406000
_diffrn_orient_matrix_UB_22      0.1079119000
_diffrn_orient_matrix_UB_23      0.0243947000
_diffrn_orient_matrix_UB_31      0.0913283000
_diffrn_orient_matrix_UB_32      0.0206252000
_diffrn_orient_matrix_UB_33      -0.0547313000
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.001
_diffrn_reflns_theta_min         3.152
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+1.5287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9753
_reflns_number_total             10227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02621f2.cif
_cod_data_source_block           mgcothf
_cod_database_code               7708350
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Mg Co'
_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 99.82
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C43(H43), C47(H47), C42(H42), C57(H57), C46(H46), C54(H54), C53(H53), C50(H50)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C22(H22A,H22B), C14(H14A,H14B), C33(H33A,H33B), C34(H34A,
 H34B), C37(H37A,H37B), C12(H12C,H12D), C12(H12A,H12B), C36(H36A,H36B),
 C35(H35A,H35B), C29(H29A,H29B), C56(H56A,H56B), C24(H24A,H24B), C27(H27A,H27B),
  C30(H30A,H30B), C40(H40A,H40B), C55(H55A,H55B), C28(H28A,H28B), C45(H45A,
 H45B), C39(H39A,H39B), C44(H44A,H44B), C32(H32A,H32B), C41(H41A,H41B),
 C38(H38A,H38B), C49(H49A,H49B), C31(H31A,H31B), C48(H48A,H48B), C52(H52A,H52B),
  C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C18(H18), C20(H20), C9(H9), C8(H8), C19(H19)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C),
 C25(H25A,H25B,H25C), C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F)
;
_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 1.882
_oxdiff_exptl_absorpt_empirical_full_min 0.733
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
Co1 Co 1.12140(3) 0.70047(2) 0.79242(2) 0.02575(9) Uani 1 1 d . . . . .
Mg1 Mg 0.42773(5) 0.28278(4) 0.73420(3) 0.01864(12) Uani 1 1 d . . . . .
O2 O 0.62494(12) 0.29773(9) 0.77090(8) 0.0261(3) Uani 1 1 d . . . . .
O1 O 0.48611(12) 0.42966(9) 0.76486(8) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.43305(13) 0.20588(10) 0.83853(8) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.23123(13) 0.25491(10) 0.71093(9) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.39871(13) 0.26136(10) 0.60360(9) 0.0195(3) Uani 1 1 d . . . . .
O4 O 0.6103(2) -0.01051(14) 0.76427(13) 0.0606(5) Uani 1 1 d . . . . .
C2 C 0.19343(16) 0.28022(12) 0.56176(11) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.141096 0.300209 0.517859 0.026 Uiso 1 1 calc R U . . .
C3 C 0.29678(16) 0.26549(11) 0.54376(10) 0.0199(3) Uani 1 1 d . . . . .
C11 C 0.17313(17) 0.27643(13) 0.84271(11) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.16842(16) 0.21664(13) 0.77321(11) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.15836(16) 0.26880(12) 0.63737(11) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.49119(16) 0.23708(13) 0.57462(11) 0.0225(3) Uani 1 1 d . . . . .
C17 C 0.49267(17) 0.14417(13) 0.57886(11) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.28372(19) 0.24895(14) 0.44945(11) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.354088 0.295327 0.437239 0.043 Uiso 1 1 calc R U . . .
H5B H 0.205656 0.254976 0.415591 0.043 Uiso 1 1 calc R U . . .
H5C H 0.283150 0.186069 0.435798 0.043 Uiso 1 1 calc R U . . .
C10 C 0.11884(19) 0.23501(15) 0.90437(12) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.122875 0.273750 0.951029 0.038 Uiso 1 1 calc R U . . .
C4 C 0.02632(18) 0.26933(15) 0.62987(13) 0.0311(4) Uani 1 1 d . . . . .
H4A H -0.026594 0.207180 0.636319 0.047 Uiso 1 1 calc R U . . .
H4B H -0.009763 0.285791 0.574665 0.047 Uiso 1 1 calc R U . . .
H4C H 0.031735 0.315341 0.673870 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4305(2) 0.48556(13) 0.70496(13) 0.0313(4) Uani 1 1 d . . . . .
H26A H 0.359439 0.495013 0.718616 0.038 Uiso 1 1 calc R U . . .
H26B H 0.401738 0.454824 0.646465 0.038 Uiso 1 1 calc R U . . .
C21 C 0.58240(19) 0.30635(14) 0.54730(13) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.39664(19) 0.06843(14) 0.60885(13) 0.0314(4) Uani 1 1 d . . . . .
H22A H 0.387618 0.095871 0.659854 0.038 Uiso 1 1 calc R U . . .
H22B H 0.429126 0.017362 0.624638 0.038 Uiso 1 1 calc R U . . .
C7 C 0.10668(19) 0.11771(14) 0.76556(13) 0.0316(4) Uani 1 1 d . . . . .
C43 C 1.2168(2) 0.79913(16) 0.89839(14) 0.0391(5) Uani 1 1 d . . . . .
H43 H 1.304726 0.836776 0.902164 0.047 Uiso 1 1 calc R U . . .
C18 C 0.58536(18) 0.12106(15) 0.55376(13) 0.0317(4) Uani 1 1 d . . . . .
H18 H 0.587473 0.059609 0.556380 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2324(2) 0.38290(14) 0.84708(12) 0.0312(4) Uani 1 1 d . . . . .
H14A H 0.174103 0.404683 0.804874 0.037 Uiso 1 1 calc R U . . .
H14B H 0.309139 0.396530 0.830474 0.037 Uiso 1 1 calc R U . . .
C33 C 0.67158(19) 0.22056(15) 0.79695(14) 0.0345(4) Uani 1 1 d . . . . .
H33A H 0.611885 0.160114 0.764679 0.041 Uiso 1 1 calc R U . . .
H33B H 0.683243 0.216218 0.857524 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6723(2) 0.27947(17) 0.52240(16) 0.0408(5) Uani 1 1 d . . . . .
H20 H 0.732626 0.324289 0.503480 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4773(2) 0.26127(15) 0.92251(12) 0.0322(4) Uani 1 1 d . . . . .
H34A H 0.438381 0.309440 0.921672 0.039 Uiso 1 1 calc R U . . .
H34B H 0.569021 0.292383 0.940613 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0593(2) 0.13785(17) 0.89768(14) 0.0377(5) Uani 1 1 d . . . . .
H9 H 0.023583 0.111424 0.939507 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4021(2) 0.10446(15) 0.84833(14) 0.0385(5) Uani 1 1 d . . . . .
H37A H 0.443260 0.075485 0.817418 0.046 Uiso 1 1 calc R U . . .
H37B H 0.310955 0.070860 0.826983 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0528(2) 0.07982(16) 0.82861(15) 0.0392(5) Uani 1 1 d . . . . .
H8 H 0.011767 0.014286 0.824068 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6734(2) 0.18778(16) 0.52525(14) 0.0379(5) Uani 1 1 d . . . . .
H19 H 0.733701 0.171095 0.507918 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1008(2) 0.05232(16) 0.69097(17) 0.0473(6) Uani 1 1 d . . . . .
H12C H 0.176262 0.034885 0.706631 0.057 Uiso 0.469(8) 1 calc R U P A 2
H12D H 0.103226 0.087804 0.642313 0.057 Uiso 0.469(8) 1 calc R U P A 2
H12A H 0.165803 0.087560 0.666166 0.057 Uiso 0.531(8) 1 calc R U P A 1
H12B H 0.124288 -0.000334 0.714336 0.057 Uiso 0.531(8) 1 calc R U P A 1
C23 C 0.26570(19) 0.02625(14) 0.54231(15) 0.0354(5) Uani 1 1 d . . . . .
H23A H 0.274688 0.006529 0.489001 0.053 Uiso 1 1 calc R U . . .
H23B H 0.225861 0.073499 0.534105 0.053 Uiso 1 1 calc R U . . .
H23C H 0.214149 -0.027832 0.561941 0.053 Uiso 1 1 calc R U . . .
C47 C 0.9557(2) 0.6265(2) 0.81498(14) 0.0517(7) Uani 1 1 d . . . . .
H47 H 0.891792 0.580735 0.766678 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4515(2) 0.10168(17) 0.94355(14) 0.0421(5) Uani 1 1 d . . . . .
H36A H 0.539714 0.105849 0.960562 0.051 Uiso 1 1 calc R U . . .
H36B H 0.401017 0.043986 0.960638 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4373(2) 0.18953(18) 0.98153(14) 0.0401(5) Uani 1 1 d . . . . .
H35A H 0.350097 0.177815 0.980175 0.048 Uiso 1 1 calc R U . . .
H35B H 0.492562 0.210412 1.040061 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5671(2) 0.49540(14) 0.84176(13) 0.0359(5) Uani 1 1 d . . . . .
H29A H 0.640748 0.478135 0.868547 0.043 Uiso 1 1 calc R U . . .
H29B H 0.520656 0.494142 0.882597 0.043 Uiso 1 1 calc R U . . .
C42 C 1.1981(2) 0.70569(17) 0.92039(14) 0.0462(6) Uani 1 1 d . . . . .
H42 H 1.276052 0.690259 0.936054 0.055 Uiso 1 1 calc R U . . .
C57 C 1.0508(3) 0.70231(19) 0.66388(14) 0.0442(6) Uani 1 1 d . . . . .
H57 H 0.965490 0.706303 0.646730 0.053 Uiso 1 1 calc R U . . .
C56 C 1.0638(2) 0.62656(16) 0.60764(14) 0.0374(5) Uani 1 1 d . . . . .
H56A H 1.131276 0.655725 0.582736 0.045 Uiso 1 1 calc R U . . .
H56B H 0.985203 0.597740 0.561268 0.045 Uiso 1 1 calc R U . . .
C46 C 0.9664(2) 0.7226(2) 0.80828(14) 0.0448(6) Uani 1 1 d . . . . .
H46 H 0.909295 0.731162 0.754969 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5831(2) 0.40788(16) 0.54558(19) 0.0459(6) Uani 1 1 d . . . . .
H24A H 0.514868 0.408930 0.496054 0.055 Uiso 1 1 calc R U . . .
H24B H 0.564334 0.425959 0.596216 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5390(3) 0.57884(16) 0.71757(17) 0.0500(6) Uani 1 1 d . . . . .
H27A H 0.507860 0.630381 0.701055 0.060 Uiso 1 1 calc R U . . .
H27B H 0.594604 0.574737 0.684552 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2663(3) 0.44104(17) 0.93277(15) 0.0464(6) Uani 1 1 d . . . . .
H15A H 0.309057 0.506993 0.929287 0.070 Uiso 1 1 calc R U . . .
H15B H 0.321266 0.418815 0.976001 0.070 Uiso 1 1 calc R U . . .
H15C H 0.190133 0.434169 0.947364 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7320(2) 0.37863(17) 0.7675(2) 0.0518(7) Uani 1 1 d . . . . .
H30A H 0.761104 0.424754 0.818094 0.062 Uiso 1 1 calc R U . . .
H30B H 0.708469 0.409446 0.717234 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7055(2) 0.48227(18) 0.54232(19) 0.0492(6) Uani 1 1 d . . . . .
H25A H 0.720883 0.469222 0.489532 0.074 Uiso 1 1 calc R U . . .
H25B H 0.774741 0.480507 0.589711 0.074 Uiso 1 1 calc R U . . .
H25C H 0.698580 0.544308 0.545638 0.074 Uiso 1 1 calc R U . . .
C54 C 1.1685(3) 0.59157(18) 0.75225(16) 0.0537(7) Uani 1 1 d . . . . .
H54 H 1.172643 0.544118 0.792140 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7038(3) -0.12736(18) 0.75844(17) 0.0478(6) Uani 1 1 d . . . . .
H40A H 0.783045 -0.126053 0.749729 0.057 Uiso 1 1 calc R U . . .
H40B H 0.641712 -0.191337 0.740400 0.057 Uiso 1 1 calc R U . . .
C55 C 1.0940(3) 0.55015(17) 0.66012(15) 0.0464(6) Uani 1 1 d . . . . .
H55A H 1.015403 0.499765 0.658181 0.056 Uiso 1 1 calc R U . . .
H55B H 1.143075 0.522547 0.635512 0.056 Uiso 1 1 calc R U . . .
C53 C 1.2743(2) 0.6764(2) 0.7751(2) 0.0624(9) Uani 1 1 d . . . . .
H53 H 1.338029 0.677204 0.829047 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6078(3) 0.59344(18) 0.81356(18) 0.0594(7) Uani 1 1 d . . . . .
H28A H 0.699231 0.618846 0.824647 0.071 Uiso 1 1 calc R U . . .
H28B H 0.583205 0.637110 0.843592 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9975(2) 0.7987(2) 0.88305(17) 0.0568(7) Uani 1 1 d . . . . .
H45A H 0.950028 0.840842 0.864838 0.068 Uiso 1 1 calc R U . . .
H45B H 0.971977 0.768261 0.929878 0.068 Uiso 1 1 calc R U . . .
C39 C 0.7234(3) -0.0946(3) 0.85104(19) 0.0647(8) Uani 1 1 d . . . . .
H39A H 0.697636 -0.148805 0.881556 0.078 Uiso 1 1 calc R U . . .
H39B H 0.811985 -0.057079 0.879732 0.078 Uiso 1 1 calc R U . . .
C50 C 1.1477(4) 0.79009(19) 0.70234(19) 0.0673(9) Uani 1 1 d . . . . .
H50 H 1.118916 0.844186 0.705661 0.081 Uiso 1 1 calc R U . . .
C44 C 1.1393(2) 0.8568(2) 0.91394(17) 0.0509(6) Uani 1 1 d . . . . .
H44A H 1.155875 0.912660 0.884157 0.061 Uiso 1 1 calc R U . . .
H44B H 1.164819 0.878285 0.974737 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7964(3) 0.2444(2) 0.7786(2) 0.0638(8) Uani 1 1 d . . . . .
H32A H 0.859997 0.235512 0.827100 0.077 Uiso 1 1 calc R U . . .
H32B H 0.787225 0.203577 0.728679 0.077 Uiso 1 1 calc R U . . .
C41 C 0.6562(3) -0.0559(2) 0.71119(19) 0.0619(8) Uani 1 1 d . . . . .
H41A H 0.724578 -0.009123 0.696102 0.074 Uiso 1 1 calc R U . . .
H41B H 0.588610 -0.087607 0.658796 0.074 Uiso 1 1 calc R U . . .
C38 C 0.6431(4) -0.0367(3) 0.8470(2) 0.0803(11) Uani 1 1 d . . . . .
H38A H 0.566741 -0.072749 0.860749 0.096 Uiso 1 1 calc R U . . .
H38B H 0.688569 0.020057 0.888594 0.096 Uiso 1 1 calc R U . . .
C49 C 1.1034(3) 0.6539(2) 0.96559(16) 0.0736(10) Uani 1 1 d . . . . .
H49A H 1.084484 0.699989 0.997147 0.088 Uiso 1 1 calc R U . . .
H49B H 1.140013 0.617126 1.006167 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8331(3) 0.3414(2) 0.7635(3) 0.0946(15) Uani 1 1 d . . . . .
H31A H 0.845886 0.346410 0.707574 0.113 Uiso 1 1 calc R U . . .
H31B H 0.912471 0.378572 0.806439 0.113 Uiso 1 1 calc R U . . .
C48 C 0.9799(3) 0.5869(2) 0.90003(17) 0.0798(12) Uani 1 1 d . . . . .
H48A H 0.986313 0.524649 0.891519 0.096 Uiso 1 1 calc R U . . .
H48B H 0.908928 0.579341 0.922128 0.096 Uiso 1 1 calc R U . . .
C52 C 1.3303(3) 0.7349(3) 0.7136(3) 0.1046(18) Uani 1 1 d . . . . .
H52A H 1.422322 0.759722 0.737043 0.126 Uiso 1 1 calc R U . . .
H52B H 1.307839 0.695050 0.659962 0.126 Uiso 1 1 calc R U . . .
C51 C 1.2822(5) 0.8155(3) 0.6976(3) 0.114(2) Uani 1 1 d . . . . .
H51A H 1.284077 0.833365 0.641308 0.137 Uiso 1 1 calc R U . . .
H51B H 1.337945 0.870210 0.739656 0.137 Uiso 1 1 calc R U . . .
C13A C -0.0104(4) 0.0144(4) 0.6258(3) 0.0461(17) Uani 0.531(8) 1 d . . P A 1
H13A H -0.079505 -0.010800 0.649093 0.069 Uiso 0.531(8) 1 calc R U P A 1
H13B H -0.005590 -0.035761 0.590840 0.069 Uiso 0.531(8) 1 calc R U P A 1
H13C H -0.024207 0.063253 0.591453 0.069 Uiso 0.531(8) 1 calc R U P A 1
C13B C -0.0171(4) -0.0400(3) 0.6626(3) 0.0349(15) Uani 0.469(8) 1 d . . P A 2
H13D H -0.012639 -0.081411 0.706314 0.052 Uiso 0.469(8) 1 calc R U P A 2
H13E H -0.019259 -0.071534 0.610220 0.052 Uiso 0.469(8) 1 calc R U P A 2
H13F H -0.092690 -0.024406 0.653548 0.052 Uiso 0.469(8) 1 calc R U P A 2
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'
O O 0.0492 0.0322 '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
0 9 -3 0.1079
6 -6 -7 0.2577
1 -9 2 0.0894
0 1 -10 0.1152
-7 1 6 0.3262
7 -1 0 0.2698
0 -1 10 0.1470
1 8 1 0.1060
-1 -8 -1 0.0517
-6 2 9 0.2743
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
C43 Co1 C57 136.51(10) . . ?
C47 Co1 C43 103.20(10) . . ?
C47 Co1 C57 98.41(10) . . ?
C47 Co1 C54 100.64(13) . . ?
C47 Co1 C50 127.93(14) . . ?
C42 Co1 C43 40.74(9) . . ?
C42 Co1 C47 84.04(10) . . ?
C42 Co1 C57 176.97(10) . . ?
C42 Co1 C46 91.68(11) . . ?
C42 Co1 C54 98.75(10) . . ?
C42 Co1 C53 88.91(12) . . ?
C42 Co1 C50 136.48(12) . . ?
C46 Co1 C43 83.62(9) . . ?
C46 Co1 C47 40.68(12) . . ?
C46 Co1 C57 89.05(9) . . ?
C46 Co1 C54 138.71(12) . . ?
C46 Co1 C50 96.96(13) . . ?
C54 Co1 C43 128.51(9) . . ?
C54 Co1 C57 82.60(9) . . ?
C54 Co1 C50 102.17(11) . . ?
C53 Co1 C43 97.32(10) . . ?
C53 Co1 C47 138.67(14) . . ?
C53 Co1 C57 90.40(11) . . ?
C53 Co1 C46 179.03(10) . . ?
C53 Co1 C54 40.40(12) . . ?
C53 Co1 C50 83.13(15) . . ?
C50 Co1 C43 97.93(11) . . ?
C50 Co1 C57 40.49(12) . . ?
O1 Mg1 O2 87.74(5) . . ?
O1 Mg1 O3 114.94(6) . . ?
O1 Mg1 N1 96.52(6) . . ?
O3 Mg1 O2 81.32(5) . . ?
O3 Mg1 N1 90.81(6) . . ?
N1 Mg1 O2 172.07(6) . . ?
N2 Mg1 O2 95.37(6) . . ?
N2 Mg1 O1 105.16(6) . . ?
N2 Mg1 O3 139.51(6) . . ?
N2 Mg1 N1 89.99(6) . . ?
C33 O2 Mg1 123.79(11) . . ?
C30 O2 Mg1 128.37(13) . . ?
C30 O2 C33 107.62(16) . . ?
C26 O1 Mg1 119.77(11) . . ?
C29 O1 Mg1 133.69(12) . . ?
C29 O1 C26 106.19(14) . . ?
C34 O3 Mg1 116.32(11) . . ?
C34 O3 C37 109.38(14) . . ?
C37 O3 Mg1 134.30(12) . . ?
C6 N1 Mg1 121.38(11) . . ?
C1 N1 Mg1 122.02(12) . . ?
C1 N1 C6 116.57(14) . . ?
C3 N2 Mg1 124.14(12) . . ?
C3 N2 C16 117.26(14) . . ?
C16 N2 Mg1 118.55(11) . . ?
C38 O4 C41 109.2(2) . . ?
C3 C2 H2 115.7 . . ?
C3 C2 C1 128.67(15) . . ?
C1 C2 H2 115.7 . . ?
N2 C3 C2 123.97(15) . . ?
N2 C3 C5 120.47(15) . . ?
C2 C3 C5 115.49(15) . . ?
C6 C11 C14 119.61(16) . . ?
C10 C11 C6 118.68(18) . . ?
C10 C11 C14 121.68(17) . . ?
C11 C6 N1 121.06(16) . . ?
C7 C6 N1 118.67(16) . . ?
C7 C6 C11 120.22(17) . . ?
N1 C1 C2 124.16(15) . . ?
N1 C1 C4 120.41(16) . . ?
C2 C1 C4 115.39(15) . . ?
C17 C16 N2 118.35(16) . . ?
C17 C16 C21 120.80(17) . . ?
C21 C16 N2 120.76(16) . . ?
C16 C17 C22 121.99(16) . . ?
C18 C17 C16 118.65(18) . . ?
C18 C17 C22 119.36(17) . . ?
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 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.34(19) . . ?
C9 C10 H10 119.3 . . ?
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 . . ?
O1 C26 H26A 111.1 . . ?
O1 C26 H26B 111.1 . . ?
O1 C26 C27 103.25(17) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C16 C21 C24 120.62(17) . . ?
C20 C21 C16 118.28(19) . . ?
C20 C21 C24 121.09(19) . . ?
C17 C22 H22A 108.7 . . ?
C17 C22 H22B 108.7 . . ?
C17 C22 C23 114.08(17) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C6 C7 C12 120.83(18) . . ?
C8 C7 C6 118.86(19) . . ?
C8 C7 C12 120.30(19) . . ?
Co1 C43 H43 114.7 . . ?
C42 C43 Co1 69.12(12) . . ?
C42 C43 H43 114.7 . . ?
C42 C43 C44 123.2(2) . . ?
C44 C43 Co1 112.01(15) . . ?
C44 C43 H43 114.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.01(19) . . ?
C19 C18 H18 119.5 . . ?
C11 C14 H14A 108.1 . . ?
C11 C14 H14B 108.1 . . ?
C11 C14 C15 116.68(17) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
O2 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
O2 C33 C32 106.07(19) . . ?
H33A C33 H33B 108.7 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
O3 C34 H34A 110.8 . . ?
O3 C34 H34B 110.8 . . ?
O3 C34 C35 104.91(17) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.71(19) . . ?
C8 C9 H9 120.1 . . ?
O3 C37 H37A 110.7 . . ?
O3 C37 H37B 110.7 . . ?
O3 C37 C36 105.06(17) . . ?
H37A C37 H37B 108.8 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C18 C19 C20 119.91(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C7 C12 H12C 108.4 . . ?
C7 C12 H12D 108.4 . . ?
C7 C12 H12A 107.5 . . ?
C7 C12 H12B 107.5 . . ?
C7 C12 C13B 115.5(2) . . ?
H12C C12 H12D 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C13A C12 C7 119.3(3) . . ?
C13A C12 H12A 107.5 . . ?
C13A C12 H12B 107.5 . . ?
C13B C12 H12C 108.4 . . ?
C13B C12 H12D 108.4 . . ?
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 . . ?
Co1 C47 H47 114.9 . . ?
C46 C47 Co1 69.56(13) . . ?
C46 C47 H47 114.9 . . ?
C46 C47 C48 123.0(2) . . ?
C48 C47 Co1 111.24(19) . . ?
C48 C47 H47 114.9 . . ?
C37 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C37 C36 C35 102.42(17) . . ?
H36A C36 H36B 109.2 . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
C34 C35 C36 101.98(17) . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H35A C35 H35B 109.2 . . ?
O1 C29 H29A 110.4 . . ?
O1 C29 H29B 110.4 . . ?
O1 C29 C28 106.47(18) . . ?
H29A C29 H29B 108.6 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
Co1 C42 H42 113.5 . . ?
C43 C42 Co1 70.13(12) . . ?
C43 C42 H42 113.5 . . ?
C43 C42 C49 124.5(3) . . ?
C49 C42 Co1 114.21(16) . . ?
C49 C42 H42 113.5 . . ?
Co1 C57 H57 113.3 . . ?
C56 C57 Co1 114.78(14) . . ?
C56 C57 H57 113.3 . . ?
C50 C57 Co1 69.62(14) . . ?
C50 C57 H57 113.3 . . ?
C50 C57 C56 125.1(2) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C57 C56 C55 110.28(18) . . ?
H56A C56 H56B 108.1 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
Co1 C46 H46 113.3 . . ?
C47 C46 Co1 69.75(14) . . ?
C47 C46 H46 113.3 . . ?
C47 C46 C45 125.7(2) . . ?
C45 C46 Co1 113.89(15) . . ?
C45 C46 H46 113.3 . . ?
C21 C24 H24A 108.3 . . ?
C21 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C21 115.8(2) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C26 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
C26 C27 C28 103.37(19) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
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 . . ?
O2 C30 H30A 110.4 . . ?
O2 C30 H30B 110.4 . . ?
O2 C30 C31 106.6(2) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
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 . . ?
Co1 C54 H54 114.6 . . ?
C55 C54 Co1 112.50(15) . . ?
C55 C54 H54 114.6 . . ?
C53 C54 Co1 69.52(14) . . ?
C53 C54 H54 114.6 . . ?
C53 C54 C55 122.8(3) . . ?
H40A C40 H40B 109.1 . . ?
C39 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C41 C40 C39 103.0(2) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C54 C55 C56 110.89(19) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.0 . . ?
Co1 C53 H53 113.2 . . ?
C54 C53 Co1 70.08(15) . . ?
C54 C53 H53 113.2 . . ?
C54 C53 C52 125.4(3) . . ?
C52 C53 Co1 114.5(2) . . ?
C52 C53 H53 113.2 . . ?
C29 C28 C27 105.13(18) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C44 C45 C46 110.8(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C38 C39 C40 104.9(2) . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
Co1 C50 H50 115.2 . . ?
C57 C50 Co1 69.89(14) . . ?
C57 C50 H50 115.2 . . ?
C57 C50 C51 122.7(2) . . ?
C51 C50 Co1 109.9(3) . . ?
C51 C50 H50 115.2 . . ?
C43 C44 C45 111.5(2) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 C33 107.0(2) . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
O4 C41 C40 108.7(2) . . ?
O4 C41 H41A 109.9 . . ?
O4 C41 H41B 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O4 C38 C39 109.4(3) . . ?
O4 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C42 C49 H49A 109.6 . . ?
C42 C49 H49B 109.6 . . ?
C42 C49 C48 110.3(2) . . ?
H49A C49 H49B 108.1 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C32 C31 C30 108.9(2) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C47 C48 C49 110.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C51 C52 C53 110.3(2) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 C50 112.1(3) . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 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 C43 2.038(2) . ?
Co1 C47 2.031(2) . ?
Co1 C42 2.025(2) . ?
Co1 C57 2.040(2) . ?
Co1 C46 2.029(2) . ?
Co1 C54 2.035(2) . ?
Co1 C53 2.027(2) . ?
Co1 C50 2.036(3) . ?
Mg1 O2 2.1461(13) . ?
Mg1 O1 2.0790(13) . ?
Mg1 O3 2.0807(14) . ?
Mg1 N1 2.1140(15) . ?
Mg1 N2 2.0708(15) . ?
O2 C33 1.456(2) . ?
O2 C30 1.443(3) . ?
O1 C26 1.458(2) . ?
O1 C29 1.454(2) . ?
O3 C34 1.454(2) . ?
O3 C37 1.464(2) . ?
N1 C6 1.442(2) . ?
N1 C1 1.332(2) . ?
N2 C3 1.335(2) . ?
N2 C16 1.438(2) . ?
O4 C41 1.408(4) . ?
O4 C38 1.404(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(2) . ?
C2 C1 1.408(3) . ?
C3 C5 1.516(2) . ?
C11 C6 1.410(3) . ?
C11 C10 1.392(3) . ?
C11 C14 1.505(3) . ?
C6 C7 1.402(3) . ?
C1 C4 1.517(2) . ?
C16 C17 1.400(3) . ?
C16 C21 1.405(3) . ?
C17 C22 1.511(3) . ?
C17 C18 1.398(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.377(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(3) . ?
C21 C20 1.394(3) . ?
C21 C24 1.518(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.526(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.520(3) . ?
C43 H43 0.9800 . ?
C43 C42 1.414(3) . ?
C43 C44 1.505(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.514(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.502(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.509(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.511(3) . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13A 1.364(5) . ?
C12 C13B 1.543(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C46 1.411(4) . ?
C47 C48 1.517(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.520(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.513(3) . ?
C42 H42 0.9800 . ?
C42 C49 1.515(4) . ?
C57 H57 0.9800 . ?
C57 C56 1.518(3) . ?
C57 C50 1.411(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.521(3) . ?
C46 H46 0.9800 . ?
C46 C45 1.532(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.513(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.526(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.479(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.512(3) . ?
C54 C53 1.403(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.514(4) . ?
C40 C41 1.497(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C53 H53 0.9800 . ?
C53 C52 1.499(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.523(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.464(4) . ?
C50 H50 0.9800 . ?
C50 C51 1.516(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.421(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.540(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.491(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 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 C43 C42 C49 -106.3(2) . . . . ?
Co1 C43 C44 C45 31.0(3) . . . . ?
Co1 C47 C46 C45 -105.4(2) . . . . ?
Co1 C47 C48 C49 32.5(4) . . . . ?
Co1 C42 C49 C48 15.7(4) . . . . ?
Co1 C57 C56 C55 15.4(3) . . . . ?
Co1 C57 C50 C51 101.3(3) . . . . ?
Co1 C46 C45 C44 14.0(3) . . . . ?
Co1 C54 C55 C56 32.2(3) . . . . ?
Co1 C54 C53 C52 -106.5(3) . . . . ?
Co1 C53 C52 C51 15.3(4) . . . . ?
Co1 C50 C51 C52 34.2(4) . . . . ?
Mg1 O2 C33 C32 155.10(17) . . . . ?
Mg1 O2 C30 C31 -156.4(2) . . . . ?
Mg1 O1 C26 C27 -146.36(14) . . . . ?
Mg1 O1 C29 C28 160.61(17) . . . . ?
Mg1 O3 C34 C35 164.55(13) . . . . ?
Mg1 O3 C37 C36 169.88(14) . . . . ?
Mg1 N1 C6 C11 82.32(18) . . . . ?
Mg1 N1 C6 C7 -94.96(18) . . . . ?
Mg1 N1 C1 C2 16.0(2) . . . . ?
Mg1 N1 C1 C4 -166.42(13) . . . . ?
Mg1 N2 C3 C2 -3.3(2) . . . . ?
Mg1 N2 C3 C5 179.90(12) . . . . ?
Mg1 N2 C16 C17 75.26(17) . . . . ?
Mg1 N2 C16 C21 -101.18(17) . . . . ?
O2 C33 C32 C31 13.8(4) . . . . ?
O2 C30 C31 C32 -9.5(4) . . . . ?
O1 C26 C27 C28 -36.5(2) . . . . ?
O1 C29 C28 C27 2.9(3) . . . . ?
O3 C34 C35 C36 34.5(2) . . . . ?
O3 C37 C36 C35 30.9(2) . . . . ?
N1 C6 C7 C8 175.97(18) . . . . ?
N1 C6 C7 C12 -2.7(3) . . . . ?
N2 C16 C17 C22 2.9(2) . . . . ?
N2 C16 C17 C18 -177.67(15) . . . . ?
N2 C16 C21 C20 178.03(18) . . . . ?
N2 C16 C21 C24 -1.6(3) . . . . ?
C3 N2 C16 C17 -102.55(19) . . . . ?
C3 N2 C16 C21 81.0(2) . . . . ?
C3 C2 C1 N1 10.6(3) . . . . ?
C3 C2 C1 C4 -167.08(17) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
C11 C6 C7 C12 180.0(2) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?
C6 N1 C1 C2 -161.93(16) . . . . ?
C6 N1 C1 C4 15.6(2) . . . . ?
C6 C11 C10 C9 -1.2(3) . . . . ?
C6 C11 C14 C15 -164.12(19) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C12 C13A -104.7(4) . . . . ?
C6 C7 C12 C13B -150.4(3) . . . . ?
C1 N1 C6 C11 -99.73(19) . . . . ?
C1 N1 C6 C7 83.0(2) . . . . ?
C1 C2 C3 N2 -18.2(3) . . . . ?
C1 C2 C3 C5 158.79(17) . . . . ?
C16 N2 C3 C2 174.39(16) . . . . ?
C16 N2 C3 C5 -2.4(2) . . . . ?
C16 C17 C22 C23 76.7(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C20 C19 -0.8(3) . . . . ?
C16 C21 C24 C25 161.7(2) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
C17 C16 C21 C24 -177.98(19) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C10 C11 C6 N1 -175.35(16) . . . . ?
C10 C11 C6 C7 1.9(3) . . . . ?
C10 C11 C14 C15 17.9(3) . . . . ?
C10 C9 C8 C7 0.6(3) . . . . ?
C26 O1 C29 C28 -26.4(2) . . . . ?
C26 C27 C28 C29 20.5(3) . . . . ?
C21 C16 C17 C22 179.36(17) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C21 C20 C19 C18 -0.5(4) . . . . ?
C22 C17 C18 C19 179.30(18) . . . . ?
C43 C42 C49 C48 97.5(3) . . . . ?
C18 C17 C22 C23 -102.7(2) . . . . ?
C14 C11 C6 N1 6.6(3) . . . . ?
C14 C11 C6 C7 -176.11(17) . . . . ?
C14 C11 C10 C9 176.75(19) . . . . ?
C33 O2 C30 C31 18.2(3) . . . . ?
C33 C32 C31 C30 -2.8(5) . . . . ?
C20 C21 C24 C25 -18.0(4) . . . . ?
C34 O3 C37 C36 -9.7(2) . . . . ?
C37 O3 C34 C35 -15.8(2) . . . . ?
C37 C36 C35 C34 -40.0(2) . . . . ?
C8 C7 C12 C13A 76.6(4) . . . . ?
C8 C7 C12 C13B 30.9(4) . . . . ?
C12 C7 C8 C9 178.8(2) . . . . ?
C47 C46 C45 C44 95.5(3) . . . . ?
C29 O1 C26 C27 39.5(2) . . . . ?
C42 C43 C44 C45 -47.7(3) . . . . ?
C42 C49 C48 C47 -30.9(5) . . . . ?
C57 C56 C55 C54 -30.2(3) . . . . ?
C57 C50 C51 C52 -44.1(5) . . . . ?
C56 C57 C50 Co1 -106.6(2) . . . . ?
C56 C57 C50 C51 -5.3(4) . . . . ?
C46 C47 C48 C49 -46.3(4) . . . . ?
C46 C45 C44 C43 -28.8(3) . . . . ?
C24 C21 C20 C19 178.9(2) . . . . ?
C30 O2 C33 C32 -19.9(3) . . . . ?
C54 C53 C52 C51 97.5(4) . . . . ?
C40 C39 C38 O4 -17.1(4) . . . . ?
C55 C54 C53 Co1 104.2(2) . . . . ?
C55 C54 C53 C52 -2.3(4) . . . . ?
C53 C54 C55 C56 -47.2(3) . . . . ?
C53 C52 C51 C50 -32.0(4) . . . . ?
C39 C40 C41 O4 -19.1(3) . . . . ?
C50 C57 C56 C55 97.1(3) . . . . ?
C44 C43 C42 Co1 103.3(2) . . . . ?
C44 C43 C42 C49 -3.0(3) . . . . ?
C41 O4 C38 C39 5.2(4) . . . . ?
C41 C40 C39 C38 21.4(4) . . . . ?
C38 O4 C41 C40 9.2(4) . . . . ?
C48 C47 C46 Co1 102.6(3) . . . . ?
C48 C47 C46 C45 -2.8(4) . . . . ?
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
0.0001 9.0000 -2.9999 0.2498 0.8980 0.3498
5.9999 -6.0000 -7.0000 -0.1122 -0.6002 0.8073
0.9999 -9.0000 1.9999 -0.2800 -0.8861 -0.2038
-0.0000 1.0001 -10.0000 0.7864 -0.1360 0.5679
-7.0000 1.0000 5.9999 0.2913 -0.0001 -0.9471
7.0000 -1.0001 0.0001 -0.7622 0.1465 0.6187
0.0000 -1.0001 10.0000 -0.7864 0.1360 -0.5679
1.0001 8.0000 1.0002 -0.1743 0.9240 0.2016
-1.0001 -8.0000 -1.0002 0.1743 -0.9240 -0.2016
-6.0000 1.9999 8.9999 -0.0512 0.2173 -0.9993
