# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jkc1_mc_first_try
_database_code_depnum_ccdc_archive 'CCDC 2038297'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H53 Co Mg N2'
_chemical_formula_sum            'C39 H53 Co Mg N2'
_chemical_formula_weight         633.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H53 Co Mg N2 '
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   15.0053(4)
_cell_length_b                   15.5613(3)
_cell_length_c                   14.1623(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.952(2)
_cell_angle_gamma                90
_cell_volume                     3266.64(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11969
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.1540
_cell_measurement_theta_min      4.0920
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.339
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -7 0 0.0485
-4 -4 -7 0.1169
-5 -4 7 0.1717
9 4 -1 0.0279
0 1 9 0.2066
-3 3 -7 0.1201
6 -8 0 0.0705
-6 8 -1 0.0610
-5 7 6 0.1498
4 -5 6 0.1682

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.118
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
-6.9936 -6.9949 -0.0008 0.8947 -0.4103 0.1972
-3.9865 -3.9827 -7.0083 0.4724 -0.1608 0.8798
-5.0054 -4.0113 7.0077 0.6464 -0.2735 -0.6367
8.9939 3.9978 -1.0026 -0.9983 0.0720 -0.0917
-0.0128 0.9810 9.0105 0.0184 -0.0015 -0.9967
-2.9883 3.0139 -7.0050 0.1555 0.4571 0.7889
5.9967 -7.9982 -0.0065 -0.3257 -0.9533 -0.0227
-5.9953 8.0002 -0.9946 0.3201 0.9639 0.1323
-5.0057 6.9859 6.0123 0.2942 0.7624 -0.6421
3.9893 -5.0113 6.0025 -0.1943 -0.6676 -0.6762

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         76.442
_diffrn_reflns_theta_min         4.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 113.00   1.00    3.00    --   42.56  57.00 150.00   97
  2  ω     20.00 115.00   1.00    3.00    --   42.56  37.00 -90.00   95
  3  ω      2.00  98.00   1.00    3.00    --   42.56-125.00 120.00   96
  4  ω    -20.00  82.00   1.00    3.00    --   42.56 -99.00  30.00  102
  5  ω     36.00  69.00   1.00   10.00    --  111.00 -30.00  90.00   33
  6  ω     36.00  69.00   1.00   10.00    --  111.00 -30.00 120.00   33
  7  ω     36.00  69.00   1.00   10.00    --  111.00 -30.00  60.00   33
  8  ω     83.00 158.00   1.00   10.00    --  111.00  61.00  30.00   75
  9  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00 -30.00   79
 10  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00  60.00   79
 11  ω     80.00 158.00   1.00   10.00    --  111.00  77.00  90.00   78
 12  ω     39.00 121.00   1.00   10.00    --  111.00-125.00 -60.00   82
 13  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00-150.00   79
 14  ω     39.00 121.00   1.00   10.00    --  111.00-125.00-150.00   82
 15  ω     36.00  69.00   1.00   10.00    --  111.00 -30.00  30.00   33
 16  ω     31.00 156.00   1.00   10.00    --  111.00 -15.00 -60.00  125
 17  ω     40.00  77.00   1.00   10.00    --  111.00 -45.00-180.00   37
 18  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00 120.00   79
 19  ω     11.00 116.00   1.00    3.00    --   42.56  77.00   0.00  105
 20  ω     11.00 116.00   1.00    3.00    --   42.56  77.00  90.00  105
 21  ω    -30.00  65.00   1.00    3.00    --   42.56 -37.00-150.00   95
 22  ω     11.00 116.00   1.00    3.00    --   42.56  77.00-150.00  105
 23  ω     11.00 116.00   1.00    3.00    --   42.56  77.00 -60.00  105
 24  ω     87.00 158.00   1.00   10.00    --  111.00  30.00 -30.00   71
 25  ω     87.00 158.00   1.00   10.00    --  111.00  45.00 150.00   71
 26  ω     80.00 136.00   1.00   10.00    --  111.00  77.00  60.00   56
;
_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      -0.0963825000
_diffrn_orient_matrix_UB_12      -0.0315509000
_diffrn_orient_matrix_UB_13      0.0053428000
_diffrn_orient_matrix_UB_21      -0.0346046000
_diffrn_orient_matrix_UB_22      0.0932583000
_diffrn_orient_matrix_UB_23      -0.0103684000
_diffrn_orient_matrix_UB_31      -0.0177836000
_diffrn_orient_matrix_UB_32      -0.0104016000
_diffrn_orient_matrix_UB_33      -0.1095124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3324
_reflns_number_total             3389
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.060
_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)+(0.0553P)²+2.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C18(H18), C17(H17), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C20(H20a,H20b), C16(H16a,H16b), C15(H15a,H15b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C6(H6)
2.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C3(H3a,H3b,H3c), C12(H12a,H12b,H12c)
;
_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
Co1 Co 0.500000 0.19265(2) 0.750000 0.01005(11) Uani 1 2 d S T P . .
Mg1 Mg 0.500000 0.36175(4) 0.750000 0.01085(15) Uani 1 2 d S T P . .
N1 N 0.59072(8) 0.45463(8) 0.71985(9) 0.0120(2) Uani 1 1 d . . . . .
C1 C 0.57676(10) 0.53910(9) 0.72261(11) 0.0130(3) Uani 1 1 d . . . . .
C2 C 0.500000 0.57716(13) 0.750000 0.0143(4) Uani 1 2 d S T P . .
H2 H 0.500000 0.636919 0.750000 0.017 Uiso 1 2 calc RS T P . .
C4 C 0.67381(10) 0.42446(9) 0.69262(11) 0.0124(3) Uani 1 1 d . . . . .
C13 C 0.49808(11) 0.26322(10) 0.62402(11) 0.0147(3) Uani 1 1 d . . . . .
H13 H 0.545345 0.306847 0.625306 0.018 Uiso 1 1 calc R . . . .
C5 C 0.75009(10) 0.41184(9) 0.76231(11) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.67698(10) 0.40325(9) 0.59679(11) 0.0138(3) Uani 1 1 d . . . . .
C7 C 0.82602(10) 0.34113(10) 0.64362(12) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.75277(11) 0.36087(10) 0.57405(11) 0.0159(3) Uani 1 1 d . . . . .
H8 H 0.754374 0.345438 0.510898 0.019 Uiso 1 1 calc R . . . .
C6 C 0.82422(10) 0.36915(10) 0.73641(12) 0.0161(3) Uani 1 1 d . . . . .
H6 H 0.874177 0.359067 0.782805 0.019 Uiso 1 1 calc R . . . .
C18 C 0.36334(11) 0.18652(10) 0.70191(12) 0.0178(3) Uani 1 1 d . . . . .
H18 H 0.326137 0.198942 0.751329 0.021 Uiso 1 1 calc R . . . .
C17 C 0.40052(11) 0.10318(10) 0.70786(12) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.384072 0.067931 0.759847 0.023 Uiso 1 1 calc R . . . .
C14 C 0.52649(11) 0.17611(10) 0.61600(11) 0.0162(3) Uani 1 1 d . . . . .
H14 H 0.591097 0.170874 0.613133 0.019 Uiso 1 1 calc R . . . .
C10 C 0.60269(11) 0.43038(11) 0.51813(12) 0.0187(3) Uani 1 1 d . . . . .
H10A H 0.545289 0.422398 0.538817 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.605285 0.396132 0.462239 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.610203 0.489875 0.503260 0.028 Uiso 1 1 calc GR . . . .
C11 C 0.75624(11) 0.44751(11) 0.86191(12) 0.0193(3) Uani 1 1 d . . . . .
H11A H 0.797361 0.495168 0.869415 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.777611 0.403629 0.907501 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.697675 0.466484 0.872328 0.029 Uiso 1 1 calc GR . . . .
C3 C 0.64722(11) 0.60023(10) 0.69650(13) 0.0212(3) Uani 1 1 d . . . . .
H3A H 0.700673 0.596416 0.743355 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.624283 0.657892 0.694734 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.661481 0.585227 0.634819 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.33117(12) 0.23122(11) 0.60683(13) 0.0223(4) Uani 1 1 d . . . . .
H19A H 0.277967 0.265107 0.612344 0.027 Uiso 1 1 calc R . . . .
H19B H 0.314310 0.188148 0.557800 0.027 Uiso 1 1 calc R . . . .
C20 C 0.40411(12) 0.29021(11) 0.57629(12) 0.0207(3) Uani 1 1 d . . . . .
H20A H 0.400914 0.287730 0.507409 0.025 Uiso 1 1 calc R . . . .
H20B H 0.392904 0.349074 0.593678 0.025 Uiso 1 1 calc R . . . .
C12 C 0.90654(13) 0.29331(12) 0.61829(14) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.899170 0.284973 0.550351 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.911350 0.238471 0.649723 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.960313 0.326053 0.638665 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.41939(14) 0.05295(11) 0.62198(13) 0.0263(4) Uani 1 1 d . . . . .
H16A H 0.362866 0.033400 0.585645 0.032 Uiso 1 1 calc R . . . .
H16B H 0.455250 0.002713 0.643249 0.032 Uiso 1 1 calc R . . . .
C15 C 0.46995(13) 0.10787(11) 0.55760(12) 0.0237(4) Uani 1 1 d . . . . .
H15A H 0.508773 0.071360 0.526173 0.028 Uiso 1 1 calc R . . . .
H15B H 0.426904 0.135309 0.508636 0.028 Uiso 1 1 calc R . . . .


_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
Co1 Mg1 2.6314(7) . ?
Co1 C13 2.0913(15) . ?
Co1 C13 2.0913(15) 2_656 ?
Co1 C18 2.0599(17) . ?
Co1 C18 2.0599(17) 2_656 ?
Co1 C17 2.0605(15) 2_656 ?
Co1 C17 2.0605(15) . ?
Co1 C14 2.0150(15) . ?
Co1 C14 2.0151(15) 2_656 ?
Mg1 N1 2.0749(13) 2_656 ?
Mg1 N1 2.0749(13) . ?
Mg1 H13 2.1646(16) 2_656 ?
N1 C1 1.3326(19) . ?
N1 C4 1.4399(18) . ?
C1 C2 1.4024(17) . ?
C1 C3 1.510(2) . ?
C2 H2 0.9300 . ?
C4 C5 1.404(2) . ?
C4 C9 1.405(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.431(2) . ?
C13 C20 1.525(2) . ?
C5 C6 1.393(2) . ?
C5 C11 1.505(2) . ?
C9 C8 1.395(2) . ?
C9 C10 1.508(2) . ?
C7 C8 1.392(2) . ?
C7 C6 1.389(2) . ?
C7 C12 1.509(2) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18 0.9800 . ?
C18 C17 1.409(2) . ?
C18 C19 1.526(2) . ?
C17 H17 0.9800 . ?
C17 C16 1.509(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.521(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.541(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.534(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
C13 Co1 Mg1 58.33(4) 2_656 . ?
C13 Co1 Mg1 58.33(4) . . ?
C13 Co1 C13 116.66(9) 2_656 . ?
C18 Co1 Mg1 92.65(4) 2_656 . ?
C18 Co1 Mg1 92.66(4) . . ?
C18 Co1 C13 100.79(6) . 2_656 ?
C18 Co1 C13 82.03(6) . . ?
C18 Co1 C13 100.79(6) 2_656 . ?
C18 Co1 C13 82.03(6) 2_656 2_656 ?
C18 Co1 C18 174.69(9) 2_656 . ?
C18 Co1 C17 39.99(6) . . ?
C18 Co1 C17 40.00(6) 2_656 2_656 ?
C18 Co1 C17 134.71(7) . 2_656 ?
C18 Co1 C17 134.71(7) 2_656 . ?
C17 Co1 Mg1 132.51(5) . . ?
C17 Co1 Mg1 132.51(5) 2_656 . ?
C17 Co1 C13 101.22(6) 2_656 2_656 ?
C17 Co1 C13 121.00(6) . 2_656 ?
C17 Co1 C13 101.21(6) . . ?
C17 Co1 C13 121.00(6) 2_656 . ?
C17 Co1 C17 94.98(10) 2_656 . ?
C14 Co1 Mg1 97.34(5) . . ?
C14 Co1 Mg1 97.34(5) 2_656 . ?
C14 Co1 C13 40.73(6) . . ?
C14 Co1 C13 40.73(6) 2_656 2_656 ?
C14 Co1 C13 153.12(7) 2_656 . ?
C14 Co1 C13 153.12(7) . 2_656 ?
C14 Co1 C18 88.47(7) 2_656 . ?
C14 Co1 C18 90.85(7) . . ?
C14 Co1 C18 88.47(7) . 2_656 ?
C14 Co1 C18 90.85(7) 2_656 2_656 ?
C14 Co1 C17 86.92(7) . 2_656 ?
C14 Co1 C17 83.17(7) . . ?
C14 Co1 C17 86.92(7) 2_656 . ?
C14 Co1 C17 83.17(7) 2_656 2_656 ?
C14 Co1 C14 165.33(9) . 2_656 ?
Co1 Mg1 H13 66.75(4) . 2_656 ?
N1 Mg1 Co1 134.15(4) . . ?
N1 Mg1 Co1 134.15(4) 2_656 . ?
N1 Mg1 N1 91.69(7) 2_656 . ?
N1 Mg1 H13 137.93(6) . 2_656 ?
N1 Mg1 H13 78.90(5) 2_656 2_656 ?
C1 N1 Mg1 124.74(10) . . ?
C1 N1 C4 118.43(12) . . ?
C4 N1 Mg1 116.82(9) . . ?
N1 C1 C2 124.35(14) . . ?
N1 C1 C3 119.66(14) . . ?
C2 C1 C3 115.98(14) . . ?
C1 C2 C1 130.05(19) 2_656 . ?
C1 C2 H2 115.0 . . ?
C1 C2 H2 115.0 2_656 . ?
C5 C4 N1 120.16(14) . . ?
C5 C4 C9 119.99(14) . . ?
C9 C4 N1 119.75(13) . . ?
Co1 C13 H13 115.7 . . ?
C14 C13 Co1 66.77(9) . . ?
C14 C13 H13 115.7 . . ?
C14 C13 C20 119.49(14) . . ?
C20 C13 Co1 114.32(11) . . ?
C20 C13 H13 115.7 . . ?
C4 C5 C11 122.11(14) . . ?
C6 C5 C4 118.60(14) . . ?
C6 C5 C11 119.18(14) . . ?
C4 C9 C10 121.04(14) . . ?
C8 C9 C4 119.04(14) . . ?
C8 C9 C10 119.81(14) . . ?
C8 C7 C12 120.93(15) . . ?
C6 C7 C8 118.11(14) . . ?
C6 C7 C12 120.93(15) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.56(15) . . ?
C7 C8 H8 119.2 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.20(14) . . ?
C7 C6 H6 118.9 . . ?
Co1 C18 H18 113.8 . . ?
C17 C18 Co1 70.03(9) . . ?
C17 C18 H18 113.8 . . ?
C17 C18 C19 122.71(15) . . ?
C19 C18 Co1 115.63(11) . . ?
C19 C18 H18 113.8 . . ?
Co1 C17 H17 114.6 . . ?
C18 C17 Co1 69.98(9) . . ?
C18 C17 H17 114.6 . . ?
C18 C17 C16 123.42(16) . . ?
C16 C17 Co1 111.41(11) . . ?
C16 C17 H17 114.6 . . ?
Co1 C14 H14 113.0 . . ?
C13 C14 Co1 72.50(9) . . ?
C13 C14 H14 113.0 . . ?
C13 C14 C15 123.83(15) . . ?
C15 C14 Co1 115.23(11) . . ?
C15 C14 H14 113.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 112.23(14) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C13 C20 C19 111.08(13) . . ?
C13 C20 H20A 109.4 . . ?
C13 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C15 111.27(14) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C14 C15 C16 110.57(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?

_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 3.422
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mgcothf
_database_code_depnum_ccdc_archive 'CCDC 2054754'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mg Co'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6935(3)
_cell_length_b                   14.9701(4)
_cell_length_c                   16.3882(4)
_cell_angle_alpha                91.301(2)
_cell_angle_beta                 106.295(2)
_cell_angle_gamma                109.225(2)
_cell_volume                     2578.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25244
_cell_measurement_temperature    122.94(15)
_cell_measurement_theta_max      73.6740
_cell_measurement_theta_min      4.1540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1029
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

_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.158
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9753
_reflns_number_total             10227
_reflns_odcompleteness_completeness 99.82
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.033
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
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


_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
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbca
_database_code_depnum_ccdc_archive 'CCDC 2054753'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H65 Co Mg N2'
_chemical_formula_sum            'C45 H65 Co Mg N2'
_chemical_formula_weight         717.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C336 H496 Co8 Mg8 N40 '
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3913(4)
_cell_length_b                   16.0799(4)
_cell_length_c                   24.4772(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7632.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8830
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 -1 0.0494
-13 0 1 0.0706
-6 9 -2 0.1605
-1 -10 3 0.1510
0 0 -16 0.0354
0 1 16 0.0116
9 7 -3 0.1391
0 0 16 0.0084

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.044
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
13.0000 -0.0002 -1.0013 0.9229 -0.4634 0.0675
-13.0000 0.0002 1.0013 -0.9229 0.4634 -0.0675
-6.0000 9.0004 -1.9995 -0.4792 0.2129 0.8436
-0.9999 -10.0003 3.0002 -0.0176 0.0267 -0.9796
-0.0007 0.0003 -15.9991 0.4852 0.8568 0.2102
0.0007 0.9997 15.9991 -0.4994 -0.8715 -0.1166
8.9999 7.0001 -3.0009 0.6095 -0.3006 0.7322
0.0007 -0.0003 15.9991 -0.4852 -0.8568 -0.2102

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.003
_diffrn_reflns_theta_min         3.612
_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 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00   25.00    --  -42.68  37.00-150.00   95
  2  ω   -117.00 -11.00   1.00   25.00    --  -42.68 -77.00-120.00  106
  3  ω     25.00  76.00   1.00   50.00    --  106.63 -94.00  90.00   51
  4  ω     34.00  67.00   1.00   50.00    --  106.63 -30.00 -30.00   33
  5  ω     33.00  69.00   1.00   50.00    --  106.63 -30.00 -60.00   36
  6  ω     34.00  61.00   1.00   50.00    --  106.63 -30.00   0.00   27
  7  ω     34.00  69.00   1.00   50.00    --  106.63 -30.00 -90.00   35
  8  ω     55.00 104.00   1.00   50.00    --  106.63 -94.00-180.00   49
  9  ω     48.00 130.00   1.00   50.00    --  106.63 -61.00-150.00   82
 10  ω     46.00  76.00   1.00   50.00    --  106.63 -45.00  60.00   30
;
_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      0.0686585000
_diffrn_orient_matrix_UB_12      -0.0142092000
_diffrn_orient_matrix_UB_13      -0.0303313000
_diffrn_orient_matrix_UB_21      -0.0397739000
_diffrn_orient_matrix_UB_22      -0.0147566000
_diffrn_orient_matrix_UB_23      -0.0535502000
_diffrn_orient_matrix_UB_31      0.0041792000
_diffrn_orient_matrix_UB_32      0.0935939000
_diffrn_orient_matrix_UB_33      -0.0131347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6207
_reflns_number_total             7609
_reflns_odcompleteness_completeness 99.85
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.026
_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)+(0.0508P)²+4.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C43(H43), C39(H39), C42(H42), C36(H36), C33(H33), C28(H28),
 C24(H24), C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C34(H34A,H34B), C31(H31A,H31B), C40(H40A,H40B), C45(H45A,
 H45B), C35(H35A,H35B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C10(H10), C21(H21), C22(H22), C9(H9), C8(H8)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C),
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C25(H25A,H25B,
 H25C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.65789(2) 0.33221(2) 0.74628(2) 0.01482(9) Uani 1 1 d . . . . .
Mg1 Mg 0.64918(3) 0.28508(4) 0.64669(3) 0.01497(15) Uani 1 1 d . . . . .
N1 N 0.71849(8) 0.25180(11) 0.58669(7) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.56280(9) 0.29390(11) 0.59521(7) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.70860(10) 0.29609(13) 0.54098(9) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.49075(10) 0.27592(14) 0.60681(8) 0.0176(4) Uani 1 1 d . . . . .
C32 C 0.55830(11) 0.28290(14) 0.74478(9) 0.0200(4) Uani 1 1 d . . . . .
H32 H 0.524697 0.317768 0.725563 0.024 Uiso 1 1 calc R U . . .
C18 C 0.77405(10) 0.19163(13) 0.58459(9) 0.0167(4) Uani 1 1 d . . . . .
C43 C 0.75432(11) 0.38417(14) 0.76023(9) 0.0193(4) Uani 1 1 d . . . . .
H43 H 0.790694 0.342947 0.766486 0.023 Uiso 1 1 calc R U . . .
C11 C 0.44556(11) 0.33736(14) 0.62643(9) 0.0196(4) Uani 1 1 d . . . . .
C20 C 0.82094(12) 0.06560(15) 0.54533(10) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.816361 0.020345 0.521957 0.028 Uiso 1 1 calc R U . . .
C3 C 0.64665(11) 0.33574(14) 0.52649(9) 0.0182(4) Uani 1 1 d . . . . .
H3 H 0.651028 0.376478 0.499750 0.022 Uiso 1 1 calc R U . . .
C39 C 0.61967(11) 0.44711(13) 0.72950(9) 0.0190(4) Uani 1 1 d . . . . .
H39 H 0.569719 0.447025 0.723397 0.023 Uiso 1 1 calc R U . . .
C19 C 0.76638(11) 0.12160(14) 0.55057(9) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.52304(11) 0.34734(15) 0.50499(9) 0.0235(5) Uani 1 1 d . . . . .
H1A H 0.478634 0.331440 0.518838 0.035 Uiso 1 1 calc R U . . .
H1B H 0.531505 0.319178 0.471062 0.035 Uiso 1 1 calc R U . . .
H1C H 0.523984 0.406353 0.499111 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83528(10) 0.20166(14) 0.61538(9) 0.0185(4) Uani 1 1 d . . . . .
C42 C 0.71158(11) 0.39694(15) 0.80552(9) 0.0205(4) Uani 1 1 d . . . . .
H42 H 0.723908 0.363709 0.837632 0.025 Uiso 1 1 calc R U . . .
C37 C 0.68201(11) 0.20827(14) 0.72329(9) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.37667(12) 0.31621(16) 0.63599(9) 0.0249(5) Uani 1 1 d . . . . .
H10 H 0.346315 0.356642 0.648634 0.030 Uiso 1 1 calc R U . . .
C2 C 0.57844(11) 0.32364(13) 0.54610(9) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.65796(11) 0.42116(14) 0.68250(9) 0.0187(4) Uani 1 1 d . . . . .
C36 C 0.69361(11) 0.22509(14) 0.77966(9) 0.0198(4) Uani 1 1 d . . . . .
H36 H 0.742744 0.227918 0.788860 0.024 Uiso 1 1 calc R U . . .
C33 C 0.57548(11) 0.31196(15) 0.79754(9) 0.0216(5) Uani 1 1 d . . . . .
H33 H 0.550990 0.362461 0.808769 0.026 Uiso 1 1 calc R U . . .
C28 C 0.84853(11) 0.27552(14) 0.65234(9) 0.0204(4) Uani 1 1 d . . . . .
H28 H 0.804188 0.302117 0.660313 0.024 Uiso 1 1 calc R U . . .
C7 C 0.46690(11) 0.19415(14) 0.59830(9) 0.0204(4) Uani 1 1 d . . . . .
C44 C 0.77531(11) 0.45375(15) 0.72118(9) 0.0224(5) Uani 1 1 d . . . . .
H44A H 0.822577 0.444884 0.709589 0.027 Uiso 1 1 calc R U . . .
H44B H 0.773384 0.506485 0.740365 0.027 Uiso 1 1 calc R U . . .
C24 C 0.69948(12) 0.10073(15) 0.52118(9) 0.0232(5) Uani 1 1 d . . . . .
H24 H 0.666866 0.146453 0.526968 0.028 Uiso 1 1 calc R U . . .
C5 C 0.76616(11) 0.30360(15) 0.49889(9) 0.0228(5) Uani 1 1 d . . . . .
H5A H 0.809832 0.306527 0.517263 0.034 Uiso 1 1 calc R U . . .
H5B H 0.759445 0.353075 0.477596 0.034 Uiso 1 1 calc R U . . .
H5C H 0.765471 0.255917 0.475293 0.034 Uiso 1 1 calc R U . . .
C30 C 0.61981(12) 0.15469(15) 0.70743(10) 0.0203(4) Uani 1 1 d . . . . .
C34 C 0.59439(12) 0.25405(16) 0.84397(10) 0.0263(5) Uani 1 1 d . . . . .
H34A H 0.553533 0.224438 0.855987 0.032 Uiso 1 1 calc R U . . .
H34B H 0.611503 0.286423 0.874533 0.032 Uiso 1 1 calc R U . . .
C12 C 0.51253(11) 0.12614(14) 0.57526(9) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.560638 0.142036 0.581697 0.026 Uiso 1 1 calc R U . . .
C21 C 0.88154(12) 0.07591(15) 0.57409(10) 0.0249(5) Uani 1 1 d . . . . .
H21 H 0.917562 0.038246 0.569969 0.030 Uiso 1 1 calc R U . . .
C31 C 0.55254(11) 0.19055(14) 0.73150(10) 0.0218(5) Uani 1 1 d . . . . .
H31A H 0.515374 0.182334 0.705539 0.026 Uiso 1 1 calc R U . . .
H31B H 0.540967 0.160345 0.764556 0.026 Uiso 1 1 calc R U . . .
C22 C 0.88804(11) 0.14279(15) 0.60902(10) 0.0239(5) Uani 1 1 d . . . . .
H22 H 0.928569 0.149014 0.628914 0.029 Uiso 1 1 calc R U . . .
C40 C 0.64306(12) 0.51585(14) 0.76819(10) 0.0237(5) Uani 1 1 d . . . . .
H40A H 0.603520 0.548706 0.779289 0.028 Uiso 1 1 calc R U . . .
H40B H 0.675091 0.552287 0.749384 0.028 Uiso 1 1 calc R U . . .
C45 C 0.72855(11) 0.45817(14) 0.67046(9) 0.0219(5) Uani 1 1 d . . . . .
H45A H 0.723316 0.515695 0.659278 0.026 Uiso 1 1 calc R U . . .
H45B H 0.749875 0.427941 0.640614 0.026 Uiso 1 1 calc R U . . .
C9 C 0.35285(12) 0.23647(17) 0.62703(10) 0.0273(5) Uani 1 1 d . . . . .
H9 H 0.306788 0.223552 0.633344 0.033 Uiso 1 1 calc R U . . .
C35 C 0.64994(11) 0.19079(15) 0.82624(9) 0.0241(5) Uani 1 1 d . . . . .
H35A H 0.679425 0.177953 0.857125 0.029 Uiso 1 1 calc R U . . .
H35B H 0.627820 0.139667 0.814594 0.029 Uiso 1 1 calc R U . . .
C29 C 0.88169(12) 0.24975(16) 0.70680(10) 0.0264(5) Uani 1 1 d . . . . .
H29A H 0.853139 0.209085 0.724482 0.040 Uiso 1 1 calc R U . . .
H29B H 0.886210 0.297661 0.729927 0.040 Uiso 1 1 calc R U . . .
H29C H 0.926448 0.226420 0.700002 0.040 Uiso 1 1 calc R U . . .
C8 C 0.39765(12) 0.17614(15) 0.60870(10) 0.0245(5) Uani 1 1 d . . . . .
H8 H 0.381475 0.122349 0.603140 0.029 Uiso 1 1 calc R U . . .
C41 C 0.67798(13) 0.47918(15) 0.81875(10) 0.0261(5) Uani 1 1 d . . . . .
H41A H 0.712571 0.517695 0.832138 0.031 Uiso 1 1 calc R U . . .
H41B H 0.643974 0.471270 0.847340 0.031 Uiso 1 1 calc R U . . .
C13 C 0.50164(13) 0.11966(17) 0.51336(10) 0.0307(6) Uani 1 1 d . . . . .
H13A H 0.454226 0.106740 0.505949 0.046 Uiso 1 1 calc R U . . .
H13B H 0.530566 0.076505 0.498889 0.046 Uiso 1 1 calc R U . . .
H13C H 0.513326 0.171685 0.496490 0.046 Uiso 1 1 calc R U . . .
C15 C 0.46576(12) 0.42769(15) 0.63665(10) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.516057 0.432961 0.634837 0.031 Uiso 1 1 calc R U . . .
C27 C 0.89460(12) 0.33914(16) 0.62344(11) 0.0301(6) Uani 1 1 d . . . . .
H27A H 0.938129 0.313962 0.614757 0.045 Uiso 1 1 calc R U . . .
H27B H 0.901966 0.386008 0.647023 0.045 Uiso 1 1 calc R U . . .
H27C H 0.872580 0.357347 0.590407 0.045 Uiso 1 1 calc R U . . .
C26 C 0.66939(13) 0.02204(15) 0.54658(11) 0.0298(5) Uani 1 1 d . . . . .
H26A H 0.702258 -0.022392 0.543693 0.045 Uiso 1 1 calc R U . . .
H26B H 0.627873 0.006964 0.527652 0.045 Uiso 1 1 calc R U . . .
H26C H 0.659113 0.032028 0.584382 0.045 Uiso 1 1 calc R U . . .
C14 C 0.50019(13) 0.04202(15) 0.60295(11) 0.0305(5) Uani 1 1 d . . . . .
H14A H 0.504592 0.048186 0.641806 0.046 Uiso 1 1 calc R U . . .
H14B H 0.533585 0.002542 0.590083 0.046 Uiso 1 1 calc R U . . .
H14C H 0.454655 0.022616 0.594322 0.046 Uiso 1 1 calc R U . . .
C25 C 0.70857(16) 0.08796(19) 0.45931(11) 0.0414(7) Uani 1 1 d . . . . .
H25A H 0.729165 0.136696 0.443592 0.062 Uiso 1 1 calc R U . . .
H25B H 0.664371 0.078404 0.442805 0.062 Uiso 1 1 calc R U . . .
H25C H 0.737862 0.040819 0.452936 0.062 Uiso 1 1 calc R U . . .
C17 C 0.43991(13) 0.45943(17) 0.69356(11) 0.0343(6) Uani 1 1 d . . . . .
H17A H 0.390694 0.465727 0.692709 0.051 Uiso 1 1 calc R U . . .
H17B H 0.460922 0.512101 0.701564 0.051 Uiso 1 1 calc R U . . .
H17C H 0.452277 0.419934 0.721287 0.051 Uiso 1 1 calc R U . . .
C16 C 0.43266(16) 0.48685(19) 0.59454(13) 0.0447(7) Uani 1 1 d . . . . .
H16A H 0.445557 0.469924 0.558347 0.067 Uiso 1 1 calc R U . . .
H16B H 0.448430 0.542584 0.600988 0.067 Uiso 1 1 calc R U . . .
H16C H 0.383380 0.484865 0.598086 0.067 Uiso 1 1 calc R U . . .
H37 H 0.7237(12) 0.1943(15) 0.7019(10) 0.017(6) Uiso 1 1 d . . . . .
H38 H 0.6311(13) 0.4151(16) 0.6486(11) 0.022(6) Uiso 1 1 d . . . . .
H30A H 0.6148(14) 0.1514(17) 0.6667(12) 0.028(7) Uiso 1 1 d . . . . .
H30B H 0.6300(13) 0.1094(17) 0.7179(11) 0.018(7) Uiso 1 1 d . . . . .


_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
Co1 Mg1 2.5584(7) . ?
Co1 C32 2.088(2) . ?
Co1 C43 2.076(2) . ?
Co1 C39 2.033(2) . ?
Co1 C42 2.066(2) . ?
Co1 C37 2.123(2) . ?
Co1 C38 2.117(2) . ?
Co1 C36 2.028(2) . ?
Co1 C33 2.058(2) . ?
Mg1 N1 2.0614(18) . ?
Mg1 N2 2.1009(18) . ?
Mg1 H38 2.12(3) . ?
Mg1 H30A 2.30(3) . ?
N1 C4 1.340(3) . ?
N1 C18 1.449(3) . ?
N2 C6 1.455(3) . ?
N2 C2 1.329(3) . ?
C4 C3 1.405(3) . ?
C4 C5 1.524(3) . ?
C6 C11 1.405(3) . ?
C6 C7 1.409(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.413(3) . ?
C32 C31 1.524(3) . ?
C18 C19 1.408(3) . ?
C18 C23 1.415(3) . ?
C43 H43 0.9800 . ?
C43 C42 1.399(3) . ?
C43 C44 1.527(3) . ?
C11 C10 1.398(3) . ?
C11 C15 1.525(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.395(3) . ?
C20 C21 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.420(3) . ?
C39 H39 0.9800 . ?
C39 C38 1.431(3) . ?
C39 C40 1.525(3) . ?
C19 C24 1.521(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.521(3) . ?
C23 C28 1.515(3) . ?
C23 C22 1.403(3) . ?
C42 H42 0.9800 . ?
C42 C41 1.509(3) . ?
C37 C36 1.424(3) . ?
C37 C30 1.532(3) . ?
C37 H37 0.99(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(4) . ?
C38 C45 1.522(3) . ?
C38 H38 0.98(3) . ?
C36 H36 0.9800 . ?
C36 C35 1.524(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.514(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.537(3) . ?
C28 C27 1.531(3) . ?
C7 C12 1.516(3) . ?
C7 C8 1.397(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.539(3) . ?
C24 H24 0.9800 . ?
C24 C26 1.526(3) . ?
C24 C25 1.538(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C30 C31 1.543(3) . ?
C30 H30A 1.00(3) . ?
C30 H30B 0.80(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.544(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.533(3) . ?
C12 C14 1.532(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C22 H22 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.529(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.377(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C17 1.566(4) . ?
C15 C16 1.543(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C32 Co1 Mg1 79.03(6) . . ?
C32 Co1 C37 80.95(9) . . ?
C32 Co1 C38 104.13(9) . . ?
C43 Co1 Mg1 109.59(6) . . ?
C43 Co1 C32 171.37(9) . . ?
C43 Co1 C37 102.88(9) . . ?
C43 Co1 C38 81.30(9) . . ?
C39 Co1 Mg1 93.01(7) . . ?
C39 Co1 C32 90.25(9) . . ?
C39 Co1 C43 89.76(9) . . ?
C39 Co1 C42 82.40(9) . . ?
C39 Co1 C37 151.64(9) . . ?
C39 Co1 C38 40.29(9) . . ?
C39 Co1 C33 89.08(9) . . ?
C42 Co1 Mg1 148.33(6) . . ?
C42 Co1 C32 132.04(9) . . ?
C42 Co1 C43 39.48(8) . . ?
C42 Co1 C37 123.22(9) . . ?
C42 Co1 C38 100.18(9) . . ?
C37 Co1 Mg1 58.93(6) . . ?
C38 Co1 Mg1 59.84(6) . . ?
C38 Co1 C37 116.01(9) . . ?
C36 Co1 Mg1 98.90(7) . . ?
C36 Co1 C32 90.03(9) . . ?
C36 Co1 C43 88.16(9) . . ?
C36 Co1 C39 167.91(9) . . ?
C36 Co1 C42 88.46(9) . . ?
C36 Co1 C37 40.04(9) . . ?
C36 Co1 C38 150.50(9) . . ?
C36 Co1 C33 83.42(9) . . ?
C33 Co1 Mg1 118.87(7) . . ?
C33 Co1 C32 39.85(9) . . ?
C33 Co1 C43 131.52(9) . . ?
C33 Co1 C42 92.48(9) . . ?
C33 Co1 C37 100.62(9) . . ?
C33 Co1 C38 123.84(9) . . ?
Co1 Mg1 H38 72.4(7) . . ?
Co1 Mg1 H30A 95.3(7) . . ?
N1 Mg1 Co1 135.45(6) . . ?
N1 Mg1 N2 96.32(7) . . ?
N1 Mg1 H38 112.3(7) . . ?
N1 Mg1 H30A 95.6(7) . . ?
N2 Mg1 Co1 127.17(6) . . ?
N2 Mg1 H38 79.4(7) . . ?
N2 Mg1 H30A 87.7(7) . . ?
H38 Mg1 H30A 150.2(10) . . ?
C4 N1 Mg1 111.32(13) . . ?
C4 N1 C18 115.58(17) . . ?
C18 N1 Mg1 133.11(14) . . ?
C6 N2 Mg1 129.43(13) . . ?
C2 N2 Mg1 112.64(14) . . ?
C2 N2 C6 117.86(17) . . ?
N1 C4 C3 125.04(19) . . ?
N1 C4 C5 120.11(18) . . ?
C3 C4 C5 114.81(19) . . ?
C11 C6 N2 121.73(19) . . ?
C11 C6 C7 120.12(19) . . ?
C7 C6 N2 118.14(19) . . ?
Co1 C32 H32 114.0 . . ?
C33 C32 Co1 68.92(12) . . ?
C33 C32 H32 114.0 . . ?
C33 C32 C31 122.3(2) . . ?
C31 C32 Co1 116.20(14) . . ?
C31 C32 H32 114.0 . . ?
C19 C18 N1 118.45(18) . . ?
C19 C18 C23 119.63(19) . . ?
C23 C18 N1 121.92(19) . . ?
Co1 C43 H43 113.7 . . ?
C42 C43 Co1 69.88(12) . . ?
C42 C43 H43 113.7 . . ?
C42 C43 C44 123.1(2) . . ?
C44 C43 Co1 115.60(14) . . ?
C44 C43 H43 113.7 . . ?
C6 C11 C15 124.44(19) . . ?
C10 C11 C6 118.8(2) . . ?
C10 C11 C15 116.7(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C4 C3 H3 114.8 . . ?
C4 C3 C2 130.4(2) . . ?
C2 C3 H3 114.8 . . ?
Co1 C39 H39 112.9 . . ?
C38 C39 Co1 73.04(13) . . ?
C38 C39 H39 112.9 . . ?
C38 C39 C40 123.8(2) . . ?
C40 C39 Co1 115.14(15) . . ?
C40 C39 H39 112.9 . . ?
C18 C19 C24 123.10(19) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 C24 117.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C18 C23 C28 123.34(19) . . ?
C22 C23 C18 118.4(2) . . ?
C22 C23 C28 118.14(19) . . ?
Co1 C42 H42 114.3 . . ?
C43 C42 Co1 70.64(12) . . ?
C43 C42 H42 114.3 . . ?
C43 C42 C41 123.7(2) . . ?
C41 C42 Co1 111.98(15) . . ?
C41 C42 H42 114.3 . . ?
Co1 C37 H37 122.3(14) . . ?
C36 C37 Co1 66.40(12) . . ?
C36 C37 C30 118.46(19) . . ?
C36 C37 H37 115.3(14) . . ?
C30 C37 Co1 114.93(15) . . ?
C30 C37 H37 112.4(14) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
N2 C2 C3 124.57(19) . . ?
N2 C2 C1 121.84(19) . . ?
C3 C2 C1 113.59(19) . . ?
Co1 C38 H38 123.7(15) . . ?
C39 C38 Co1 66.67(12) . . ?
C39 C38 C45 120.55(19) . . ?
C39 C38 H38 115.6(15) . . ?
C45 C38 Co1 114.05(14) . . ?
C45 C38 H38 110.6(15) . . ?
Co1 C36 H36 112.7 . . ?
C37 C36 Co1 73.56(13) . . ?
C37 C36 H36 112.7 . . ?
C37 C36 C35 124.7(2) . . ?
C35 C36 Co1 114.77(15) . . ?
C35 C36 H36 112.7 . . ?
Co1 C33 H33 114.6 . . ?
C32 C33 Co1 71.23(12) . . ?
C32 C33 H33 114.6 . . ?
C32 C33 C34 122.6(2) . . ?
C34 C33 Co1 111.52(14) . . ?
C34 C33 H33 114.6 . . ?
C23 C28 H28 108.2 . . ?
C23 C28 C29 112.19(19) . . ?
C23 C28 C27 110.29(19) . . ?
C29 C28 H28 108.2 . . ?
C27 C28 H28 108.2 . . ?
C27 C28 C29 109.68(19) . . ?
C6 C7 C12 122.45(19) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C12 118.6(2) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.44(18) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C19 C24 H24 108.5 . . ?
C19 C24 C26 108.44(19) . . ?
C19 C24 C25 113.4(2) . . ?
C26 C24 H24 108.5 . . ?
C26 C24 C25 109.5(2) . . ?
C25 C24 H24 108.5 . . ?
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 . . ?
C37 C30 C31 111.01(19) . . ?
C37 C30 H30A 111.0(16) . . ?
C37 C30 H30B 103.8(18) . . ?
C31 C30 H30A 108.5(16) . . ?
C31 C30 H30B 115.3(19) . . ?
H30A C30 H30B 107(2) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.30(19) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 109.66(19) . . ?
C7 C12 C14 112.41(19) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.8(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C32 C31 C30 112.56(18) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.79(19) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C38 C45 C44 110.84(18) . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C36 C35 C34 111.08(19) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C42 C41 C40 110.83(19) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
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 . . ?
C11 C15 H15 109.3 . . ?
C11 C15 C17 112.0(2) . . ?
C11 C15 C16 111.8(2) . . ?
C17 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C16 C15 C17 105.1(2) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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 C32 C33 C34 -104.0(2) . . . . ?
Co1 C32 C31 C30 -14.4(2) . . . . ?
Co1 C43 C42 C41 -104.0(2) . . . . ?
Co1 C43 C44 C45 -13.8(2) . . . . ?
Co1 C39 C38 C45 -105.12(19) . . . . ?
Co1 C39 C40 C41 -12.4(2) . . . . ?
Co1 C42 C41 C40 -32.6(2) . . . . ?
Co1 C37 C36 C35 109.1(2) . . . . ?
Co1 C37 C30 C31 -21.2(2) . . . . ?
Co1 C38 C45 C44 -25.4(2) . . . . ?
Co1 C36 C35 C34 -9.6(2) . . . . ?
Co1 C33 C34 C35 -31.1(2) . . . . ?
Mg1 N1 C4 C3 -22.6(3) . . . . ?
Mg1 N1 C4 C5 159.81(16) . . . . ?
Mg1 N1 C18 C19 111.4(2) . . . . ?
Mg1 N1 C18 C23 -68.9(3) . . . . ?
Mg1 N2 C6 C11 90.5(2) . . . . ?
Mg1 N2 C6 C7 -89.0(2) . . . . ?
Mg1 N2 C2 C3 9.8(3) . . . . ?
Mg1 N2 C2 C1 -170.87(16) . . . . ?
N1 C4 C3 C2 -17.7(4) . . . . ?
N1 C18 C19 C20 176.05(19) . . . . ?
N1 C18 C19 C24 -7.5(3) . . . . ?
N1 C18 C23 C28 -0.7(3) . . . . ?
N1 C18 C23 C22 -176.87(19) . . . . ?
N2 C6 C11 C10 179.08(19) . . . . ?
N2 C6 C11 C15 1.1(3) . . . . ?
N2 C6 C7 C12 -2.9(3) . . . . ?
N2 C6 C7 C8 -179.32(19) . . . . ?
C4 N1 C18 C19 -68.6(2) . . . . ?
C4 N1 C18 C23 111.1(2) . . . . ?
C4 C3 C2 N2 25.8(4) . . . . ?
C4 C3 C2 C1 -153.7(2) . . . . ?
C6 N2 C2 C3 -172.9(2) . . . . ?
C6 N2 C2 C1 6.5(3) . . . . ?
C6 C11 C10 C9 0.6(3) . . . . ?
C6 C11 C15 C17 -133.0(2) . . . . ?
C6 C11 C15 C16 109.4(3) . . . . ?
C6 C7 C12 C13 -95.4(2) . . . . ?
C6 C7 C12 C14 140.9(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C32 C33 C34 C35 49.8(3) . . . . ?
C18 N1 C4 C3 157.4(2) . . . . ?
C18 N1 C4 C5 -20.2(3) . . . . ?
C18 C19 C24 C26 -111.4(2) . . . . ?
C18 C19 C24 C25 126.7(2) . . . . ?
C18 C23 C28 C29 138.0(2) . . . . ?
C18 C23 C28 C27 -99.5(2) . . . . ?
C18 C23 C22 C21 -0.4(3) . . . . ?
C43 C42 C41 C40 48.1(3) . . . . ?
C43 C44 C45 C38 24.9(3) . . . . ?
C11 C6 C7 C12 177.69(19) . . . . ?
C11 C6 C7 C8 1.2(3) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C20 C19 C24 C26 65.2(3) . . . . ?
C20 C19 C24 C25 -56.7(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C39 C38 C45 C44 50.7(3) . . . . ?
C39 C40 C41 C42 28.7(3) . . . . ?
C19 C18 C23 C28 179.04(19) . . . . ?
C19 C18 C23 C22 2.8(3) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C23 C18 C19 C20 -3.7(3) . . . . ?
C23 C18 C19 C24 172.8(2) . . . . ?
C42 C43 C44 C45 -95.6(2) . . . . ?
C37 C36 C35 C34 -96.2(3) . . . . ?
C37 C30 C31 C32 22.4(3) . . . . ?
C10 C11 C15 C17 49.0(3) . . . . ?
C10 C11 C15 C16 -68.6(3) . . . . ?
C10 C9 C8 C7 -0.8(4) . . . . ?
C2 N2 C6 C11 -86.4(3) . . . . ?
C2 N2 C6 C7 94.2(2) . . . . ?
C38 C39 C40 C41 -98.2(3) . . . . ?
C36 C37 C30 C31 54.4(3) . . . . ?
C33 C32 C31 C30 -95.0(3) . . . . ?
C33 C34 C35 C36 26.2(3) . . . . ?
C28 C23 C22 C21 -176.8(2) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
C7 C6 C11 C15 -179.5(2) . . . . ?
C44 C43 C42 Co1 108.1(2) . . . . ?
C44 C43 C42 C41 4.0(3) . . . . ?
C5 C4 C3 C2 160.0(2) . . . . ?
C30 C37 C36 Co1 -106.64(19) . . . . ?
C30 C37 C36 C35 2.4(3) . . . . ?
C12 C7 C8 C9 -176.7(2) . . . . ?
C21 C20 C19 C18 2.0(3) . . . . ?
C21 C20 C19 C24 -174.6(2) . . . . ?
C31 C32 C33 Co1 108.4(2) . . . . ?
C31 C32 C33 C34 4.4(3) . . . . ?
C22 C23 C28 C29 -45.8(3) . . . . ?
C22 C23 C28 C27 76.8(3) . . . . ?
C40 C39 C38 Co1 109.3(2) . . . . ?
C40 C39 C38 C45 4.2(3) . . . . ?
C8 C7 C12 C13 81.1(3) . . . . ?
C8 C7 C12 C14 -42.7(3) . . . . ?
C15 C11 C10 C9 178.8(2) . . . . ?

_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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jkc35
_database_code_depnum_ccdc_archive 'CCDC 2054748'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H77 Co Mg N2 O P4, C7 H8'
_chemical_formula_sum            'C56 H86 Co Mg N2 O P4'
_chemical_formula_weight         1010.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Co Mg N P O'
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.8957(8)
_cell_length_b                   12.5578(4)
_cell_length_c                   41.1155(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.235(3)
_cell_angle_gamma                90
_cell_volume                     11238.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.3270
_cell_measurement_theta_min      4.4940
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            24615
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.848
_diffrn_reflns_theta_min         3.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  26.00   1.00   22.50    --   42.04 -19.00-180.00   64
  2  ω    -38.00  16.00   1.00   22.50    --   42.04 -19.00 120.00   54
  3  ω    -13.00  41.00   1.00   22.50    --   42.04 -37.00 -60.00   54
  4  ω     15.00  40.00   1.00   22.50    --   42.04 -37.00 -30.00   25
  5  ω    -36.00  25.00   1.00   22.50    --   42.04 -19.00-120.00   61
  6  ω     88.00 115.00   1.00   75.00    --  104.40  77.00 -60.00   27
  7  ω     88.00 152.00   1.00   75.00    --  104.40  45.00  30.00   64
  8  ω     76.00 137.00   1.00   75.00    --  104.40  30.00 -90.00   61
  9  ω     35.00  63.00   1.00   75.00    --  104.40 -61.00 -30.00   28
 10  ω     32.00  58.00   1.00   75.00    --  104.40 -61.00-180.00   26
 11  ω     32.00  58.00   1.00   75.00    --  104.40 -61.00 150.00   26
 12  ω    130.00 157.00   1.00   75.00    --  104.40  77.00-150.00   27
 13  ω     98.00 158.00   1.00   75.00    --  104.40  77.00 -90.00   60
 14  ω     46.00  87.00   1.00   75.00    --  104.40-125.00  90.00   41
 15  ω    127.00 154.00   1.00   75.00    --  104.40  77.00 -60.00   27
 16  ω     29.00 106.00   1.00   75.00    --  104.40 -77.00 120.00   77
 17  ω     38.00  83.00   1.00   75.00    --  104.40 -77.00 -60.00   45
;
_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      0.0033759000
_diffrn_orient_matrix_UB_12      0.0604788000
_diffrn_orient_matrix_UB_13      -0.0323469000
_diffrn_orient_matrix_UB_21      -0.0666119000
_diffrn_orient_matrix_UB_22      0.0384588000
_diffrn_orient_matrix_UB_23      0.0008917000
_diffrn_orient_matrix_UB_31      0.0237325000
_diffrn_orient_matrix_UB_32      0.0995709000
_diffrn_orient_matrix_UB_33      0.0193080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9567
_reflns_number_total             10888
_reflns_odcompleteness_completeness 99.47
_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 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.031
_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)+(0.0979P)²+14.2694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          ?
_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:
 C22(H22a,H22b), C46(H46a,H46b), C24(H24a,H24b), C49(H49a,H49b), C14(H14a,
 H14b), C48(H48a,H48b), C12(H12a,H12b), C47(H47a,H47b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C18(H18), C19(H19), C10(H10), C8(H8), C9(H9), C51(H51),
 C55(H55), C53(H53), C54(H54), C50(H50)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C29(H29a,H29b,H29c), C38(H38a,H38b,H38c), C4(H4a,H4b,H4c),
 C30(H30a,H30b,H30c), C45(H45a,H45b,H45c), C28(H28a,H28b,H28c), C35(H35a,H35b,
 H35c), C23(H23a,H23b,H23c), C33(H33a,H33b,H33c), C40(H40a,H40b,H40c), C25(H25a,
 H25b,H25c), C34(H34a,H34b,H34c), C43(H43a,H43b,H43c), C39(H39a,H39b,H39c),
 C15(H15a,H15b,H15c), C44(H44a,H44b,H44c), C13(H13a,H13b,H13c), C52(H52a,H52b,
 H52c)
;
_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
Co1 Co 0.27407(2) 0.78772(4) 0.64266(2) 0.02038(13) Uani 1 1 d . . . . .
P1 P 0.31580(3) 0.62817(5) 0.63710(2) 0.02116(16) Uani 1 1 d . . . . .
P2 P 0.19507(3) 0.67707(6) 0.62567(2) 0.02364(16) Uani 1 1 d . . . . .
P4 P 0.27602(3) 0.90175(6) 0.68526(2) 0.02692(17) Uani 1 1 d . . . . .
P3 P 0.29818(3) 0.94753(6) 0.62259(2) 0.02568(17) Uani 1 1 d . . . . .
Mg1 Mg 0.38424(4) 0.46314(7) 0.62835(2) 0.01971(19) Uani 1 1 d . . . . .
O1 O 0.31804(8) 0.35707(16) 0.61247(4) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.43464(10) 0.39280(19) 0.66646(5) 0.0205(5) Uani 1 1 d . . . . .
N1 N 0.45037(10) 0.4483(2) 0.59728(5) 0.0251(5) Uani 1 1 d . . . . .
C16 C 0.42524(12) 0.4142(2) 0.69993(6) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.47863(11) 0.3242(2) 0.66123(6) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.38199(12) 0.3538(2) 0.71487(6) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.51067(12) 0.2619(2) 0.68962(7) 0.0262(6) Uani 1 1 d . . . . .
H5A H 0.534645 0.309597 0.704116 0.039 Uiso 1 1 calc R U . . .
H5B H 0.537126 0.209498 0.681514 0.039 Uiso 1 1 calc R U . . .
H5C H 0.480579 0.227125 0.701236 0.039 Uiso 1 1 calc R U . . .
C27 C 0.23815(13) 0.6020(2) 0.69326(7) 0.0271(6) Uani 1 1 d . . . . .
C21 C 0.46057(12) 0.4938(2) 0.71653(6) 0.0263(6) Uani 1 1 d . . . . .
C36 C 0.23460(12) 0.9373(2) 0.64643(7) 0.0246(6) Uani 1 1 d . . . . .
C41 C 0.33816(13) 0.9010(2) 0.66031(7) 0.0271(6) Uani 1 1 d . . . . .
C31 C 0.26234(13) 0.6787(2) 0.60444(6) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.45483(13) 0.5168(3) 0.56957(7) 0.0288(6) Uani 1 1 d . . . . .
C26 C 0.24953(12) 0.6384(2) 0.65944(6) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.49168(12) 0.3700(3) 0.60215(6) 0.0265(6) Uani 1 1 d . . . . .
C20 C 0.45174(14) 0.5133(3) 0.74922(7) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.474244 0.566434 0.760825 0.039 Uiso 1 1 calc R U . . .
C2 C 0.50022(13) 0.3071(3) 0.63055(7) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.523354 0.245622 0.628888 0.032 Uiso 1 1 calc R U . . .
C22 C 0.34679(13) 0.2669(2) 0.69591(7) 0.0267(6) Uani 1 1 d . . . . .
H22A H 0.376072 0.218097 0.687918 0.032 Uiso 1 1 calc R U . . .
H22B H 0.323411 0.298732 0.676978 0.032 Uiso 1 1 calc R U . . .
C29 C 0.29401(15) 0.6212(3) 0.71799(7) 0.0328(7) Uani 1 1 d . . . . .
H29A H 0.329210 0.586809 0.710675 0.049 Uiso 1 1 calc R U . . .
H29B H 0.286467 0.592667 0.738840 0.049 Uiso 1 1 calc R U . . .
H29C H 0.301575 0.696356 0.720044 0.049 Uiso 1 1 calc R U . . .
C46 C 0.25152(13) 0.3610(3) 0.61017(7) 0.0304(6) Uani 1 1 d . . . . .
H46A H 0.236807 0.433754 0.607777 0.037 Uiso 1 1 calc R U . . .
H46B H 0.236542 0.329742 0.629365 0.037 Uiso 1 1 calc R U . . .
C32 C 0.26807(14) 0.6916(3) 0.56827(6) 0.0301(6) Uani 1 1 d . . . . .
C18 C 0.37511(14) 0.3758(3) 0.74759(6) 0.0301(6) Uani 1 1 d . . . . .
H18 H 0.346841 0.337351 0.758194 0.036 Uiso 1 1 calc R U . . .
C19 C 0.40980(15) 0.4540(3) 0.76431(7) 0.0348(7) Uani 1 1 d . . . . .
H19 H 0.404856 0.467104 0.786133 0.042 Uiso 1 1 calc R U . . .
C37 C 0.16939(13) 0.9784(2) 0.63929(7) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.48866(14) 0.6107(3) 0.57405(7) 0.0349(7) Uani 1 1 d . . . . .
C24 C 0.50735(14) 0.5553(3) 0.69932(8) 0.0334(7) Uani 1 1 d . . . . .
H24A H 0.529214 0.505240 0.686835 0.040 Uiso 1 1 calc R U . . .
H24B H 0.485380 0.603857 0.683862 0.040 Uiso 1 1 calc R U . . .
C38 C 0.12538(13) 0.9145(3) 0.65815(8) 0.0337(7) Uani 1 1 d . . . . .
H38A H 0.122650 0.842832 0.649988 0.051 Uiso 1 1 calc R U . . .
H38B H 0.085434 0.946841 0.655351 0.051 Uiso 1 1 calc R U . . .
H38C H 0.140425 0.913655 0.680971 0.051 Uiso 1 1 calc R U . . .
C42 C 0.40633(13) 0.8917(3) 0.67021(8) 0.0341(7) Uani 1 1 d . . . . .
C49 C 0.33291(15) 0.2476(2) 0.60400(7) 0.0321(6) Uani 1 1 d . . . . .
H49A H 0.332526 0.201035 0.622796 0.039 Uiso 1 1 calc R U . . .
H49B H 0.373070 0.244074 0.596160 0.039 Uiso 1 1 calc R U . . .
C4 C 0.53436(14) 0.3460(3) 0.57657(7) 0.0353(7) Uani 1 1 d . . . . .
H4A H 0.510698 0.324358 0.556637 0.053 Uiso 1 1 calc R U . . .
H4B H 0.561948 0.289740 0.584215 0.053 Uiso 1 1 calc R U . . .
H4C H 0.557553 0.408659 0.572597 0.053 Uiso 1 1 calc R U . . .
C14 C 0.38592(15) 0.3898(3) 0.53502(7) 0.0354(7) Uani 1 1 d . . . . .
H14A H 0.357576 0.388572 0.551581 0.042 Uiso 1 1 calc R U . . .
H14B H 0.413805 0.330223 0.539281 0.042 Uiso 1 1 calc R U . . .
C30 C 0.22492(15) 0.4817(3) 0.69162(8) 0.0339(7) Uani 1 1 d . . . . .
H30A H 0.189319 0.468501 0.676372 0.051 Uiso 1 1 calc R U . . .
H30B H 0.217564 0.456440 0.712886 0.051 Uiso 1 1 calc R U . . .
H30C H 0.259619 0.444955 0.684564 0.051 Uiso 1 1 calc R U . . .
C48 C 0.28273(16) 0.2165(3) 0.57711(8) 0.0362(7) Uani 1 1 d . . . . .
H48A H 0.297683 0.220805 0.555792 0.043 Uiso 1 1 calc R U . . .
H48B H 0.268590 0.144480 0.580409 0.043 Uiso 1 1 calc R U . . .
C12 C 0.52263(14) 0.6422(3) 0.60662(8) 0.0382(7) Uani 1 1 d . . . . .
H12A H 0.526781 0.719059 0.607157 0.046 Uiso 1 1 calc R U . . .
H12B H 0.497770 0.622143 0.623785 0.046 Uiso 1 1 calc R U . . .
C45 C 0.43093(14) 1.0048(3) 0.67801(9) 0.0396(8) Uani 1 1 d . . . . .
H45A H 0.421274 1.049750 0.659265 0.059 Uiso 1 1 calc R U . . .
H45B H 0.474668 1.002157 0.683412 0.059 Uiso 1 1 calc R U . . .
H45C H 0.412157 1.033061 0.696215 0.059 Uiso 1 1 calc R U . . .
C28 C 0.18182(15) 0.6580(3) 0.70419(8) 0.0370(7) Uani 1 1 d . . . . .
H28A H 0.189881 0.732880 0.706446 0.055 Uiso 1 1 calc R U . . .
H28B H 0.173030 0.629370 0.724829 0.055 Uiso 1 1 calc R U . . .
H28C H 0.147167 0.646758 0.688146 0.055 Uiso 1 1 calc R U . . .
C11 C 0.42269(14) 0.4909(3) 0.53902(7) 0.0330(7) Uani 1 1 d . . . . .
C35 C 0.33234(16) 0.7302(3) 0.56290(8) 0.0389(7) Uani 1 1 d . . . . .
H35A H 0.362421 0.682720 0.573669 0.058 Uiso 1 1 calc R U . . .
H35B H 0.338616 0.800529 0.571775 0.058 Uiso 1 1 calc R U . . .
H35C H 0.336393 0.731545 0.539890 0.058 Uiso 1 1 calc R U . . .
C23 C 0.30279(15) 0.2029(3) 0.71459(8) 0.0378(7) Uani 1 1 d . . . . .
H23A H 0.283834 0.148106 0.700660 0.057 Uiso 1 1 calc R U . . .
H23B H 0.271686 0.249223 0.721373 0.057 Uiso 1 1 calc R U . . .
H23C H 0.325146 0.170965 0.733492 0.057 Uiso 1 1 calc R U . . .
C33 C 0.25651(18) 0.5826(3) 0.55203(7) 0.0415(8) Uani 1 1 d . . . . .
H33A H 0.261769 0.587802 0.529206 0.062 Uiso 1 1 calc R U . . .
H33B H 0.215357 0.559904 0.554406 0.062 Uiso 1 1 calc R U . . .
H33C H 0.285146 0.531753 0.562300 0.062 Uiso 1 1 calc R U . . .
C40 C 0.16888(15) 1.0952(3) 0.65080(9) 0.0387(7) Uani 1 1 d . . . . .
H40A H 0.181442 1.098517 0.673888 0.058 Uiso 1 1 calc R U . . .
H40B H 0.128144 1.123717 0.646343 0.058 Uiso 1 1 calc R U . . .
H40C H 0.196743 1.136225 0.639340 0.058 Uiso 1 1 calc R U . . .
C25 C 0.55424(17) 0.6188(3) 0.72120(9) 0.0467(9) Uani 1 1 d . . . . .
H25A H 0.580977 0.655700 0.707988 0.070 Uiso 1 1 calc R U . . .
H25B H 0.577995 0.571438 0.735904 0.070 Uiso 1 1 calc R U . . .
H25C H 0.533427 0.669500 0.733564 0.070 Uiso 1 1 calc R U . . .
C34 C 0.22020(17) 0.7696(3) 0.55262(7) 0.0391(8) Uani 1 1 d . . . . .
H34A H 0.228302 0.839361 0.561651 0.059 Uiso 1 1 calc R U . . .
H34B H 0.179994 0.746979 0.556955 0.059 Uiso 1 1 calc R U . . .
H34C H 0.222164 0.771694 0.529420 0.059 Uiso 1 1 calc R U . . .
C47 C 0.23139(17) 0.2961(3) 0.57979(9) 0.0442(9) Uani 1 1 d . . . . .
H47A H 0.226009 0.341470 0.560591 0.053 Uiso 1 1 calc R U . . .
H47B H 0.192967 0.259769 0.581989 0.053 Uiso 1 1 calc R U . . .
C10 C 0.42694(17) 0.5610(3) 0.51288(7) 0.0422(8) Uani 1 1 d . . . . .
H10 H 0.406480 0.545076 0.492445 0.051 Uiso 1 1 calc R U . . .
C8 C 0.49144(17) 0.6781(3) 0.54711(8) 0.0433(8) Uani 1 1 d . . . . .
H8 H 0.514182 0.740710 0.549584 0.052 Uiso 1 1 calc R U . . .
C9 C 0.46095(19) 0.6530(3) 0.51699(8) 0.0495(9) Uani 1 1 d . . . . .
H9 H 0.463391 0.698537 0.499340 0.059 Uiso 1 1 calc R U . . .
C43 C 0.43945(15) 0.8467(3) 0.64241(10) 0.0474(9) Uani 1 1 d . . . . .
H43A H 0.426416 0.774587 0.638046 0.071 Uiso 1 1 calc R U . . .
H43B H 0.482994 0.848052 0.648612 0.071 Uiso 1 1 calc R U . . .
H43C H 0.429755 0.889029 0.623110 0.071 Uiso 1 1 calc R U . . .
C39 C 0.14800(14) 0.9729(3) 0.60287(8) 0.0397(8) Uani 1 1 d . . . . .
H39A H 0.177112 1.008824 0.590878 0.060 Uiso 1 1 calc R U . . .
H39B H 0.108582 1.006552 0.598624 0.060 Uiso 1 1 calc R U . . .
H39C H 0.144798 0.899706 0.596111 0.060 Uiso 1 1 calc R U . . .
C15 C 0.34919(18) 0.3727(3) 0.50168(8) 0.0472(9) Uani 1 1 d . . . . .
H15A H 0.376803 0.368794 0.485112 0.071 Uiso 1 1 calc R U . . .
H15B H 0.321287 0.431045 0.497019 0.071 Uiso 1 1 calc R U . . .
H15C H 0.326397 0.307458 0.501965 0.071 Uiso 1 1 calc R U . . .
C44 C 0.41998(16) 0.8225(3) 0.70063(10) 0.0482(9) Uani 1 1 d . . . . .
H44A H 0.398769 0.850517 0.717995 0.072 Uiso 1 1 calc R U . . .
H44B H 0.463398 0.822403 0.707260 0.072 Uiso 1 1 calc R U . . .
H44C H 0.406382 0.750993 0.695774 0.072 Uiso 1 1 calc R U . . .
C13 C 0.58565(18) 0.5936(4) 0.61429(12) 0.0636(12) Uani 1 1 d . . . . .
H13A H 0.610320 0.610115 0.597032 0.095 Uiso 1 1 calc R U . . .
H13B H 0.581916 0.517781 0.616182 0.095 Uiso 1 1 calc R U . . .
H13C H 0.604783 0.622181 0.634548 0.095 Uiso 1 1 calc R U . . .
C51 C 0.3914(4) 0.0990(7) 0.4836(2) 0.133(3) Uani 1 1 d . . . . .
H51 H 0.394112 0.136098 0.464191 0.159 Uiso 1 1 calc R U . . .
C55 C 0.3815(3) 0.0168(6) 0.54156(14) 0.0870(17) Uani 1 1 d . . . . .
H55 H 0.375773 -0.007107 0.562419 0.104 Uiso 1 1 calc R U . . .
C52 C 0.4823(3) 0.0660(5) 0.56390(18) 0.115(3) Uani 1 1 d . . . . .
H52A H 0.472198 0.115969 0.580160 0.173 Uiso 1 1 calc R U . . .
H52B H 0.518690 0.089346 0.554887 0.173 Uiso 1 1 calc R U . . .
H52C H 0.489490 -0.002776 0.573769 0.173 Uiso 1 1 calc R U . . .
C56 C 0.4314(4) 0.0592(6) 0.5379(2) 0.118(3) Uani 1 1 d . . . . .
C53 C 0.3379(4) 0.0492(6) 0.48689(17) 0.111(2) Uani 1 1 d . . . . .
H53 H 0.306451 0.047784 0.469752 0.133 Uiso 1 1 calc R U . . .
C54 C 0.3310(4) 0.0014(7) 0.51572(18) 0.119(3) Uani 1 1 d . . . . .
H54 H 0.296377 -0.038623 0.518892 0.142 Uiso 1 1 calc R U . . .
C50 C 0.4455(6) 0.0998(6) 0.50762(16) 0.157(4) Uani 1 1 d . . . . .
H50 H 0.484144 0.123840 0.503543 0.189 Uiso 1 1 calc R U . . .


_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
Co1 P1 2.2241(8) . ?
Co1 P2 2.2692(8) . ?
Co1 P4 2.2589(8) . ?
Co1 P3 2.2543(8) . ?
Co1 C36 2.081(3) . ?
Co1 C41 2.073(3) . ?
Co1 C31 2.079(3) . ?
Co1 C26 2.089(3) . ?
P1 Mg1 2.6054(11) . ?
P1 C31 1.798(3) . ?
P1 C26 1.804(3) . ?
P2 C31 1.792(3) . ?
P2 C26 1.796(3) . ?
P4 C36 1.804(3) . ?
P4 C41 1.791(3) . ?
P3 C36 1.792(3) . ?
P3 C41 1.794(3) . ?
Mg1 O1 2.024(2) . ?
Mg1 N2 2.019(2) . ?
Mg1 N1 2.041(2) . ?
O1 C46 1.450(3) . ?
O1 C49 1.463(4) . ?
N2 C16 1.439(3) . ?
N2 C3 1.327(3) . ?
N1 C6 1.440(4) . ?
N1 C1 1.336(4) . ?
C16 C17 1.406(4) . ?
C16 C21 1.396(4) . ?
C3 C5 1.513(4) . ?
C3 C2 1.411(4) . ?
C17 C22 1.503(4) . ?
C17 C18 1.398(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C27 C26 1.510(4) . ?
C27 C29 1.523(4) . ?
C27 C30 1.538(4) . ?
C27 C28 1.529(4) . ?
C21 C20 1.400(4) . ?
C21 C24 1.518(4) . ?
C36 C37 1.516(4) . ?
C41 C42 1.508(4) . ?
C31 C32 1.515(4) . ?
C6 C7 1.395(5) . ?
C6 C11 1.409(4) . ?
C1 C2 1.405(4) . ?
C1 C4 1.512(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(5) . ?
C2 H2 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.525(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.516(4) . ?
C32 C35 1.527(5) . ?
C32 C33 1.532(4) . ?
C32 C34 1.525(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9300 . ?
C37 C38 1.528(4) . ?
C37 C40 1.542(4) . ?
C37 C39 1.521(4) . ?
C7 C12 1.512(4) . ?
C7 C8 1.400(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.516(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 C45 1.541(4) . ?
C42 C43 1.527(5) . ?
C42 C44 1.525(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.523(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C11 1.503(5) . ?
C14 C15 1.527(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.517(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.510(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 C10 1.400(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C53 1.349(10) . ?
C51 C50 1.458(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.240(9) . ?
C55 C54 1.461(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C56 1.462(10) . ?
C56 C50 1.409(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.352(9) . ?
C54 H54 0.9300 . ?
C50 H50 0.9300 . ?

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 P2 74.02(3) . . ?
P1 Co1 P4 132.64(3) . . ?
P1 Co1 P3 130.48(3) . . ?
P4 Co1 P2 125.20(3) . . ?
P3 Co1 P2 129.30(3) . . ?
P3 Co1 P4 74.58(3) . . ?
C36 Co1 P1 178.38(8) . . ?
C36 Co1 P2 105.48(8) . . ?
C36 Co1 P4 48.92(8) . . ?
C36 Co1 P3 48.64(8) . . ?
C36 Co1 C26 131.47(11) . . ?
C41 Co1 P1 112.59(8) . . ?
C41 Co1 P2 172.91(8) . . ?
C41 Co1 P4 48.60(8) . . ?
C41 Co1 P3 48.76(8) . . ?
C41 Co1 C36 67.99(11) . . ?
C41 Co1 C31 137.72(11) . . ?
C41 Co1 C26 133.57(11) . . ?
C31 Co1 P1 49.26(8) . . ?
C31 Co1 P2 48.43(8) . . ?
C31 Co1 P4 173.62(8) . . ?
C31 Co1 P3 108.92(8) . . ?
C31 Co1 C36 129.26(11) . . ?
C31 Co1 C26 69.08(11) . . ?
C26 Co1 P1 49.33(7) . . ?
C26 Co1 P2 48.47(7) . . ?
C26 Co1 P4 107.28(8) . . ?
C26 Co1 P3 177.63(8) . . ?
Co1 P1 Mg1 168.43(4) . . ?
C31 P1 Co1 61.18(9) . . ?
C31 P1 Mg1 120.99(9) . . ?
C31 P1 C26 82.00(12) . . ?
C26 P1 Co1 61.42(9) . . ?
C26 P1 Mg1 129.30(9) . . ?
C31 P2 Co1 60.24(9) . . ?
C31 P2 C26 82.39(12) . . ?
C26 P2 Co1 60.51(9) . . ?
C36 P4 Co1 60.38(9) . . ?
C41 P4 Co1 60.27(9) . . ?
C41 P4 C36 80.49(13) . . ?
C36 P3 Co1 60.62(9) . . ?
C36 P3 C41 80.72(13) . . ?
C41 P3 Co1 60.34(9) . . ?
O1 Mg1 P1 99.52(6) . . ?
O1 Mg1 N1 105.66(9) . . ?
N2 Mg1 P1 120.99(7) . . ?
N2 Mg1 O1 105.92(9) . . ?
N2 Mg1 N1 94.62(9) . . ?
N1 Mg1 P1 128.10(8) . . ?
C46 O1 Mg1 132.67(18) . . ?
C46 O1 C49 105.3(2) . . ?
C49 O1 Mg1 121.66(17) . . ?
C16 N2 Mg1 122.53(17) . . ?
C3 N2 Mg1 120.22(17) . . ?
C3 N2 C16 117.2(2) . . ?
C6 N1 Mg1 123.69(18) . . ?
C1 N1 Mg1 119.23(19) . . ?
C1 N1 C6 117.1(2) . . ?
C17 C16 N2 119.4(2) . . ?
C21 C16 N2 118.2(2) . . ?
C21 C16 C17 122.4(2) . . ?
N2 C3 C5 119.6(2) . . ?
N2 C3 C2 124.3(2) . . ?
C2 C3 C5 116.1(2) . . ?
C16 C17 C22 119.8(2) . . ?
C18 C17 C16 117.5(3) . . ?
C18 C17 C22 122.7(3) . . ?
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 . . ?
C26 C27 C29 111.5(2) . . ?
C26 C27 C30 107.8(2) . . ?
C26 C27 C28 110.5(2) . . ?
C29 C27 C30 108.6(2) . . ?
C29 C27 C28 110.2(2) . . ?
C28 C27 C30 108.1(3) . . ?
C16 C21 C20 117.9(3) . . ?
C16 C21 C24 120.2(2) . . ?
C20 C21 C24 121.9(3) . . ?
P4 C36 Co1 70.69(10) . . ?
P3 C36 Co1 70.74(10) . . ?
P3 C36 P4 98.98(13) . . ?
C37 C36 Co1 133.0(2) . . ?
C37 C36 P4 128.9(2) . . ?
C37 C36 P3 129.8(2) . . ?
P4 C41 Co1 71.13(10) . . ?
P4 C41 P3 99.42(14) . . ?
P3 C41 Co1 70.90(10) . . ?
C42 C41 Co1 130.8(2) . . ?
C42 C41 P4 129.6(2) . . ?
C42 C41 P3 129.4(2) . . ?
P1 C31 Co1 69.57(9) . . ?
P2 C31 Co1 71.33(10) . . ?
P2 C31 P1 97.77(13) . . ?
C32 C31 Co1 130.9(2) . . ?
C32 C31 P1 130.9(2) . . ?
C32 C31 P2 129.8(2) . . ?
C7 C6 N1 118.8(3) . . ?
C7 C6 C11 121.3(3) . . ?
C11 C6 N1 119.8(3) . . ?
P1 C26 Co1 69.25(9) . . ?
P2 C26 Co1 71.03(10) . . ?
P2 C26 P1 97.40(13) . . ?
C27 C26 Co1 130.6(2) . . ?
C27 C26 P1 132.0(2) . . ?
C27 C26 P2 129.2(2) . . ?
N1 C1 C2 124.4(2) . . ?
N1 C1 C4 120.1(3) . . ?
C2 C1 C4 115.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C3 C2 H2 115.5 . . ?
C1 C2 C3 129.1(3) . . ?
C1 C2 H2 115.5 . . ?
C17 C22 H22A 108.3 . . ?
C17 C22 H22B 108.3 . . ?
C17 C22 C23 116.0(2) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
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 . . ?
O1 C46 H46A 111.0 . . ?
O1 C46 H46B 111.0 . . ?
O1 C46 C47 103.6(2) . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
C31 C32 C35 110.6(2) . . ?
C31 C32 C33 107.7(3) . . ?
C31 C32 C34 110.9(2) . . ?
C35 C32 C33 109.4(3) . . ?
C34 C32 C35 109.7(3) . . ?
C34 C32 C33 108.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C36 C37 C38 110.8(2) . . ?
C36 C37 C40 107.6(2) . . ?
C36 C37 C39 111.0(2) . . ?
C38 C37 C40 108.5(3) . . ?
C39 C37 C38 109.4(3) . . ?
C39 C37 C40 109.5(3) . . ?
C6 C7 C12 122.8(3) . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 C12 118.9(3) . . ?
C21 C24 H24A 108.3 . . ?
C21 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C21 116.0(3) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 C45 107.3(2) . . ?
C41 C42 C43 111.3(3) . . ?
C41 C42 C44 111.4(3) . . ?
C43 C42 C45 108.3(3) . . ?
C44 C42 C45 108.8(3) . . ?
C44 C42 C43 109.6(3) . . ?
O1 C49 H49A 110.8 . . ?
O1 C49 H49B 110.8 . . ?
O1 C49 C48 104.6(2) . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
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 . . ?
H14A C14 H14B 107.4 . . ?
C11 C14 H14A 108.2 . . ?
C11 C14 H14B 108.2 . . ?
C11 C14 C15 116.2(3) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
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 . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C47 C48 C49 105.1(2) . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C7 C12 H12A 108.4 . . ?
C7 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C7 115.5(3) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 . . ?
C6 C11 C14 120.1(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C14 121.8(3) . . ?
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 . . ?
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 . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 . . ?
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 . . ?
C46 C47 C48 105.2(2) . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C53 C51 H51 117.1 . . ?
C53 C51 C50 125.8(8) . . ?
C50 C51 H51 117.1 . . ?
C56 C55 H55 117.4 . . ?
C56 C55 C54 125.1(7) . . ?
C54 C55 H55 117.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C52 H52A 109.5 . . ?
C56 C52 H52B 109.5 . . ?
C56 C52 H52C 109.5 . . ?
C55 C56 C52 123.2(8) . . ?
C55 C56 C50 123.0(9) . . ?
C50 C56 C52 113.7(8) . . ?
C51 C53 H53 120.8 . . ?
C51 C53 C54 118.4(8) . . ?
C54 C53 H53 120.8 . . ?
C55 C54 H54 122.2 . . ?
C53 C54 C55 115.5(7) . . ?
C53 C54 H54 122.2 . . ?
C51 C50 H50 124.6 . . ?
C56 C50 C51 110.9(9) . . ?
C56 C50 H50 124.6 . . ?

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 C31 P2 -66.69(10) . . . . ?
Co1 P1 C31 C32 127.0(3) . . . . ?
Co1 P1 C26 P2 66.43(9) . . . . ?
Co1 P1 C26 C27 -126.5(3) . . . . ?
Co1 P2 C31 P1 65.29(9) . . . . ?
Co1 P2 C31 C32 -128.2(3) . . . . ?
Co1 P2 C26 P1 -65.01(9) . . . . ?
Co1 P2 C26 C27 127.4(3) . . . . ?
Co1 P4 C36 P3 -65.85(10) . . . . ?
Co1 P4 C36 C37 130.3(3) . . . . ?
Co1 P4 C41 P3 65.97(10) . . . . ?
Co1 P4 C41 C42 -127.8(3) . . . . ?
Co1 P3 C36 P4 65.81(10) . . . . ?
Co1 P3 C36 C37 -130.5(3) . . . . ?
Co1 P3 C41 P4 -66.14(10) . . . . ?
Co1 P3 C41 C42 127.6(3) . . . . ?
Co1 C36 C37 C38 55.3(4) . . . . ?
Co1 C36 C37 C40 173.8(2) . . . . ?
Co1 C36 C37 C39 -66.4(4) . . . . ?
Co1 C41 C42 C45 174.2(2) . . . . ?
Co1 C41 C42 C43 56.0(4) . . . . ?
Co1 C41 C42 C44 -66.8(4) . . . . ?
Co1 C31 C32 C35 58.4(4) . . . . ?
Co1 C31 C32 C33 177.9(2) . . . . ?
Co1 C31 C32 C34 -63.5(4) . . . . ?
P1 C31 C32 C35 -39.5(4) . . . . ?
P1 C31 C32 C33 80.0(3) . . . . ?
P1 C31 C32 C34 -161.5(2) . . . . ?
P2 C31 C32 C35 158.2(2) . . . . ?
P2 C31 C32 C33 -82.3(3) . . . . ?
P2 C31 C32 C34 36.3(4) . . . . ?
P4 C36 C37 C38 -44.6(4) . . . . ?
P4 C36 C37 C40 73.9(3) . . . . ?
P4 C36 C37 C39 -166.3(2) . . . . ?
P4 C41 C42 C45 -86.6(3) . . . . ?
P4 C41 C42 C43 155.1(3) . . . . ?
P4 C41 C42 C44 32.4(4) . . . . ?
P3 C36 C37 C38 156.3(2) . . . . ?
P3 C36 C37 C40 -85.2(3) . . . . ?
P3 C36 C37 C39 34.6(4) . . . . ?
P3 C41 C42 C45 75.7(3) . . . . ?
P3 C41 C42 C43 -42.6(4) . . . . ?
P3 C41 C42 C44 -165.4(3) . . . . ?
Mg1 P1 C31 Co1 -166.87(5) . . . . ?
Mg1 P1 C31 P2 126.43(9) . . . . ?
Mg1 P1 C31 C32 -39.9(3) . . . . ?
Mg1 P1 C26 Co1 174.71(5) . . . . ?
Mg1 P1 C26 P2 -118.86(10) . . . . ?
Mg1 P1 C26 C27 48.2(3) . . . . ?
Mg1 O1 C46 C47 146.2(2) . . . . ?
Mg1 O1 C49 C48 -149.0(2) . . . . ?
Mg1 N2 C16 C17 88.0(3) . . . . ?
Mg1 N2 C16 C21 -93.0(3) . . . . ?
Mg1 N2 C3 C5 -172.46(19) . . . . ?
Mg1 N2 C3 C2 10.2(4) . . . . ?
Mg1 N1 C6 C7 88.1(3) . . . . ?
Mg1 N1 C6 C11 -88.7(3) . . . . ?
Mg1 N1 C1 C2 -11.7(4) . . . . ?
Mg1 N1 C1 C4 169.9(2) . . . . ?
O1 C46 C47 C48 28.2(3) . . . . ?
O1 C49 C48 C47 -18.2(3) . . . . ?
N2 C16 C17 C22 0.8(4) . . . . ?
N2 C16 C17 C18 178.9(2) . . . . ?
N2 C16 C21 C20 -179.2(3) . . . . ?
N2 C16 C21 C24 0.0(4) . . . . ?
N2 C3 C2 C1 15.3(5) . . . . ?
N1 C6 C7 C12 2.0(4) . . . . ?
N1 C6 C7 C8 -178.4(3) . . . . ?
N1 C6 C11 C14 -2.5(4) . . . . ?
N1 C6 C11 C10 178.4(3) . . . . ?
N1 C1 C2 C3 -14.2(5) . . . . ?
C16 N2 C3 C5 7.8(4) . . . . ?
C16 N2 C3 C2 -169.5(3) . . . . ?
C16 C17 C22 C23 177.7(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C21 C20 C19 0.8(4) . . . . ?
C16 C21 C24 C25 -164.8(3) . . . . ?
C3 N2 C16 C17 -92.3(3) . . . . ?
C3 N2 C16 C21 86.7(3) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C16 C21 C24 179.0(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C5 C3 C2 C1 -162.1(3) . . . . ?
C21 C16 C17 C22 -178.2(3) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C21 C20 C19 C18 -1.0(5) . . . . ?
C36 P4 C41 Co1 -61.23(10) . . . . ?
C36 P4 C41 P3 4.74(13) . . . . ?
C36 P4 C41 C42 170.9(3) . . . . ?
C36 P3 C41 Co1 61.38(11) . . . . ?
C36 P3 C41 P4 -4.77(13) . . . . ?
C36 P3 C41 C42 -171.0(3) . . . . ?
C41 P4 C36 Co1 61.11(10) . . . . ?
C41 P4 C36 P3 -4.74(13) . . . . ?
C41 P4 C36 C37 -168.6(3) . . . . ?
C41 P3 C36 Co1 -61.08(10) . . . . ?
C41 P3 C36 P4 4.73(13) . . . . ?
C41 P3 C36 C37 168.4(3) . . . . ?
C31 P1 C26 Co1 -61.46(10) . . . . ?
C31 P1 C26 P2 4.97(13) . . . . ?
C31 P1 C26 C27 172.1(3) . . . . ?
C31 P2 C26 Co1 60.02(10) . . . . ?
C31 P2 C26 P1 -4.99(13) . . . . ?
C31 P2 C26 C27 -172.6(3) . . . . ?
C6 N1 C1 C2 169.4(3) . . . . ?
C6 N1 C1 C4 -8.9(4) . . . . ?
C6 C7 C12 C13 83.5(4) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C6 C11 C10 C9 -0.7(5) . . . . ?
C26 P1 C31 Co1 61.70(10) . . . . ?
C26 P1 C31 P2 -4.99(13) . . . . ?
C26 P1 C31 C32 -171.3(3) . . . . ?
C26 P2 C31 Co1 -60.28(10) . . . . ?
C26 P2 C31 P1 5.01(13) . . . . ?
C26 P2 C31 C32 171.6(3) . . . . ?
C1 N1 C6 C7 -93.1(3) . . . . ?
C1 N1 C6 C11 90.2(3) . . . . ?
C20 C21 C24 C25 14.4(4) . . . . ?
C22 C17 C18 C19 177.9(3) . . . . ?
C29 C27 C26 Co1 -57.8(3) . . . . ?
C29 C27 C26 P1 40.5(4) . . . . ?
C29 C27 C26 P2 -156.1(2) . . . . ?
C46 O1 C49 C48 36.9(3) . . . . ?
C18 C17 C22 C23 -0.3(4) . . . . ?
C7 C6 C11 C14 -179.2(3) . . . . ?
C7 C6 C11 C10 1.7(4) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C24 C21 C20 C19 -178.5(3) . . . . ?
C49 O1 C46 C47 -40.7(3) . . . . ?
C49 C48 C47 C46 -6.0(4) . . . . ?
C4 C1 C2 C3 164.2(3) . . . . ?
C14 C11 C10 C9 -179.8(3) . . . . ?
C30 C27 C26 Co1 -176.9(2) . . . . ?
C30 C27 C26 P1 -78.7(3) . . . . ?
C30 C27 C26 P2 84.7(3) . . . . ?
C12 C7 C8 C9 -179.7(3) . . . . ?
C28 C27 C26 Co1 65.2(3) . . . . ?
C28 C27 C26 P1 163.4(2) . . . . ?
C28 C27 C26 P2 -33.2(4) . . . . ?
C11 C6 C7 C12 178.7(3) . . . . ?
C11 C6 C7 C8 -1.7(4) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
C8 C7 C12 C13 -96.1(4) . . . . ?
C15 C14 C11 C6 175.9(3) . . . . ?
C15 C14 C11 C10 -5.0(5) . . . . ?
C51 C53 C54 C55 4.9(12) . . . . ?
C55 C56 C50 C51 8.3(13) . . . . ?
C52 C56 C50 C51 -175.1(7) . . . . ?
C56 C55 C54 C53 -8.2(13) . . . . ?
C53 C51 C50 C56 -11.6(14) . . . . ?
C54 C55 C56 C52 -175.5(7) . . . . ?
C54 C55 C56 C50 0.8(14) . . . . ?
C50 C51 C53 C54 4.9(14) . . . . ?

_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 5.366
_oxdiff_exptl_absorpt_empirical_full_min 0.275
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2m2m2m
_database_code_depnum_ccdc_archive 'CCDC 2054750'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H63 Co Mg N2 P2'
_chemical_formula_sum            'C43 H63 Co Mg N2 P2'
_chemical_formula_weight         753.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Co N P Mg'
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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.8079(4)
_cell_length_b                   20.4351(4)
_cell_length_c                   11.6370(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3996.97(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11917
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8070
_cell_measurement_theta_min      4.5740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.506
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.444
_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_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 -7 0.1494
-3 -9 5 0.1341
6 8 4 0.1789
5 11 -2 0.1606
-3 -10 5 0.1393
9 -7 -1 0.0246
-9 7 0 0.0798
-6 7 5 0.1161
2 -5 -7 0.1319
0 13 -2 0.1275

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.118
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
-0.9993 3.0018 -7.0016 -0.3630 -0.0478 -0.8856
-3.0001 -9.0024 5.0048 0.8509 0.1370 0.4815
5.9992 8.0007 3.9960 -0.6402 -0.1074 0.7250
4.9993 11.0020 -2.0062 -0.9670 -0.1795 -0.0357
-2.9994 -10.0021 5.0061 0.9064 0.1876 0.4754
9.0159 -6.9889 -0.9780 -0.1590 0.9707 0.0975
-9.0154 6.9895 -0.0215 0.1228 -0.9464 -0.2224
-6.0146 6.9896 4.9801 0.1333 -0.8704 0.4905
2.0097 -4.9928 -6.9872 -0.0894 0.5546 -0.8460
-0.0079 12.9968 -2.0157 -0.7939 -0.6096 -0.1707

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.748
_diffrn_reflns_theta_min         4.327
_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 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    7.45    --  -42.10 -37.00 120.00   99
  2  ω     18.00 117.00   1.00    7.45    --   42.10  37.00  30.00   99
  3  ω      2.00  98.00   1.00    7.45    --   42.10-125.00 -90.00   96
  4  ω     30.00  69.00   1.00   29.78    --  106.40 -30.00  30.00   39
  5  ω     33.00 121.00   1.00   29.78    --  106.40-125.00 -90.00   88
  6  ω     33.00  77.00   1.00   29.78    --  106.40 -45.00  60.00   44
  7  ω     33.00 121.00   1.00   29.78    --  106.40-125.00-180.00   88
  8  ω     30.00  69.00   1.00   29.78    --  106.40 -30.00   0.00   39
  9  ω     30.00  69.00   1.00   29.78    --  106.40 -30.00-180.00   39
 10  ω     30.00  69.00   1.00   29.78    --  106.40 -30.00 150.00   39
 11  ω     30.00  69.00   1.00   29.78    --  106.40 -30.00 -60.00   39
 12  ω   -114.00 -60.00   1.00    7.45    --  -42.10-147.00-162.00   54
 13  ω   -114.00 -35.00   1.00    7.45    --  -42.10 -57.00  60.00   79
 14  ω   -114.00 -14.00   1.00    7.45    --  -42.10 -57.00-120.00  100
;
_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      -0.0567456000
_diffrn_orient_matrix_UB_12      -0.0555146000
_diffrn_orient_matrix_UB_13      0.0361407000
_diffrn_orient_matrix_UB_21      0.0657787000
_diffrn_orient_matrix_UB_22      -0.0506316000
_diffrn_orient_matrix_UB_23      -0.0242675000
_diffrn_orient_matrix_UB_31      0.0292305000
_diffrn_orient_matrix_UB_32      0.0062702000
_diffrn_orient_matrix_UB_33      0.1250028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3936
_reflns_number_total             4086
_reflns_odcompleteness_completeness 99.93
_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 1.171.40.14a (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)'
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.100
_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)+(0.0547P)²+7.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C3(H3A,H3B,
 H3C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.70264(4) 0.750000 0.63768(5) 0.01865(17) Uani 1 2 d S T P . .
P1 P 0.59616(6) 0.750000 0.51260(8) 0.0206(2) Uani 1 2 d S T P . .
P2 P 0.58804(6) 0.750000 0.74493(9) 0.0220(2) Uani 1 2 d S T P . .
Mg1 Mg 0.73642(8) 0.750000 0.41294(11) 0.0222(3) Uani 1 2 d S T P . .
N1 N 0.76432(16) 0.67679(11) 0.2975(2) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.7335(2) 0.61125(13) 0.3091(2) 0.0281(6) Uani 1 1 d . . . . .
C14 C 0.59950(16) 0.69242(13) 0.6304(2) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.58042(16) 0.61921(13) 0.6352(2) 0.0226(6) Uani 1 1 d . . . . .
C5 C 0.7810(2) 0.56089(15) 0.3555(3) 0.0319(7) Uani 1 1 d . . . . .
C16 C 0.64581(18) 0.57385(14) 0.5901(3) 0.0289(6) Uani 1 1 d . . . . .
H16A H 0.662157 0.588124 0.515100 0.043 Uiso 1 1 calc R U . . .
H16B H 0.625762 0.529943 0.585429 0.043 Uiso 1 1 calc R U . . .
H16C H 0.690513 0.575043 0.641365 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6554(2) 0.59904(15) 0.2736(3) 0.0354(7) Uani 1 1 d . . . . .
C1 C 0.8366(3) 0.750000 0.1722(4) 0.0369(11) Uani 1 2 d S T P . .
H1 H 0.877589 0.749999 0.118498 0.044 Uiso 1 2 calc R U P . .
C2 C 0.8104(2) 0.68795(15) 0.2065(3) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.8663(2) 0.57199(16) 0.3924(3) 0.0391(8) Uani 1 1 d . . . . .
H10A H 0.874810 0.618700 0.400606 0.047 Uiso 1 1 calc R U . . .
H10B H 0.901051 0.556690 0.331527 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5602(2) 0.59975(14) 0.7588(3) 0.0346(7) Uani 1 1 d . . . . .
H18A H 0.603776 0.610968 0.808344 0.052 Uiso 1 1 calc R U . . .
H18B H 0.550916 0.553441 0.762367 0.052 Uiso 1 1 calc R U . . .
H18C H 0.513259 0.622623 0.783116 0.052 Uiso 1 1 calc R U . . .
C17 C 0.50664(19) 0.60846(15) 0.5601(3) 0.0362(7) Uani 1 1 d . . . . .
H17A H 0.464033 0.635684 0.587130 0.054 Uiso 1 1 calc R U . . .
H17B H 0.490824 0.563377 0.564150 0.054 Uiso 1 1 calc R U . . .
H17C H 0.518864 0.619579 0.481886 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7679(2) 0.81638(16) 0.7261(3) 0.0397(8) Uani 1 1 d . . . . .
H20 H 0.738444 0.855856 0.747915 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7480(2) 0.49838(15) 0.3632(3) 0.0382(8) Uani 1 1 d . . . . .
H6 H 0.778499 0.464485 0.393383 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6256(2) 0.53572(16) 0.2835(3) 0.0431(8) Uani 1 1 d . . . . .
H8 H 0.573725 0.526904 0.260278 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6720(2) 0.48573(16) 0.3275(3) 0.0435(9) Uani 1 1 d . . . . .
H7 H 0.651592 0.443546 0.332857 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8347(3) 0.63189(17) 0.1280(3) 0.0454(9) Uani 1 1 d . . . . .
H3A H 0.868868 0.602442 0.169087 0.068 Uiso 1 1 calc R U . . .
H3B H 0.862390 0.648987 0.062410 0.068 Uiso 1 1 calc R U . . .
H3C H 0.788007 0.608855 0.102898 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6026(3) 0.65162(18) 0.2212(3) 0.0490(9) Uani 1 1 d . . . . .
H12A H 0.547840 0.642380 0.242148 0.059 Uiso 1 1 calc R U . . .
H12B H 0.616624 0.693376 0.255216 0.059 Uiso 1 1 calc R U . . .
C21 C 0.79443(18) 0.81606(18) 0.6112(4) 0.0435(9) Uani 1 1 d . . . . .
C11 C 0.8907(3) 0.5386(2) 0.5041(4) 0.0545(10) Uani 1 1 d . . . . .
H11A H 0.888511 0.492023 0.494374 0.082 Uiso 1 1 calc R U . . .
H11B H 0.855046 0.551493 0.564413 0.082 Uiso 1 1 calc R U . . .
H11C H 0.943961 0.551400 0.523730 0.082 Uiso 1 1 calc R U . . .
C19 C 0.8126(3) 0.7846(2) 0.8240(4) 0.0735(16) Uani 1 1 d . . . . .
H19A H 0.867371 0.799588 0.821791 0.088 Uiso 1 1 calc R U . . .
H19B H 0.789701 0.799590 0.895829 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8731(2) 0.7842(2) 0.5787(5) 0.0746(17) Uani 1 1 d . . . . .
H22A H 0.888044 0.799268 0.502641 0.090 Uiso 1 1 calc R U . . .
H22B H 0.913640 0.799269 0.631886 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6069(4) 0.6581(3) 0.0952(4) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.596377 0.616470 0.060187 0.136 Uiso 1 1 calc R U . . .
H13B H 0.659099 0.672728 0.073653 0.136 Uiso 1 1 calc R U . . .
H13C H 0.568091 0.689370 0.069727 0.136 Uiso 1 1 calc R U . . .
H21 H 0.777(2) 0.8525(19) 0.562(3) 0.040(10) Uiso 1 1 d . . . . .


_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
Co1 P1 2.3069(11) . ?
Co1 P2 2.2951(11) . ?
Co1 Mg1 2.6762(14) 7_575 ?
Co1 Mg1 2.6762(14) . ?
Co1 C14 2.097(3) 7_575 ?
Co1 C14 2.097(3) . ?
Co1 C20 2.025(3) . ?
Co1 C20 2.025(3) 7_575 ?
Co1 C21 2.073(3) 7_575 ?
Co1 C21 2.073(3) . ?
P1 Mg1 2.6272(16) 7_575 ?
P1 Mg1 2.6272(16) . ?
P1 C14 1.807(3) . ?
P1 C14 1.807(3) 7_575 ?
P2 C14 1.788(3) 7_575 ?
P2 C14 1.788(3) . ?
Mg1 Mg1 0.000(3) 7_575 ?
Mg1 N1 2.064(2) 7_575 ?
Mg1 N1 2.064(2) . ?
Mg1 C21 2.846(5) 7_575 ?
N1 C4 1.442(4) . ?
N1 C2 1.333(4) . ?
C4 C5 1.410(4) . ?
C4 C9 1.398(5) . ?
C14 C15 1.531(4) . ?
C15 C16 1.531(4) . ?
C15 C18 1.530(4) . ?
C15 C17 1.533(4) . ?
C5 C10 1.514(5) . ?
C5 C6 1.395(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 C8 1.393(5) . ?
C9 C12 1.522(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(4) . ?
C1 C2 1.400(4) 7_575 ?
C2 C3 1.521(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.409(6) . ?
C20 C19 1.512(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.474(6) . ?
C21 C22 1.522(5) . ?
C21 H21 0.98(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 C19 1.414(9) 7_575 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C22 C22 1.400(8) 7_575 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 Mg1 63.13(4) . . ?
P1 Co1 Mg1 63.13(4) . 7_575 ?
P2 Co1 P1 72.07(4) . . ?
P2 Co1 Mg1 135.19(5) . . ?
P2 Co1 Mg1 135.19(5) . 7_575 ?
Mg1 Co1 Mg1 0.000(12) . 7_575 ?
C14 Co1 P1 48.17(7) . . ?
C14 Co1 P1 48.17(7) 7_575 . ?
C14 Co1 P2 47.79(7) 7_575 . ?
C14 Co1 P2 47.79(7) . . ?
C14 Co1 Mg1 97.81(8) 7_575 . ?
C14 Co1 Mg1 97.81(8) . 7_575 ?
C14 Co1 Mg1 97.81(8) . . ?
C14 Co1 Mg1 97.81(8) 7_575 7_575 ?
C14 Co1 C14 68.27(14) 7_575 . ?
C20 Co1 P1 137.79(9) 7_575 . ?
C20 Co1 P1 137.79(9) . . ?
C20 Co1 P2 100.27(12) . . ?
C20 Co1 P2 100.27(12) 7_575 . ?
C20 Co1 Mg1 112.43(12) . . ?
C20 Co1 Mg1 112.43(12) 7_575 7_575 ?
C20 Co1 Mg1 112.43(12) . 7_575 ?
C20 Co1 Mg1 112.43(12) 7_575 . ?
C20 Co1 C14 95.31(12) 7_575 . ?
C20 Co1 C14 147.58(14) 7_575 7_575 ?
C20 Co1 C14 95.30(12) . 7_575 ?
C20 Co1 C14 147.58(14) . . ?
C20 Co1 C20 84.10(19) 7_575 . ?
C20 Co1 C21 40.20(16) 7_575 7_575 ?
C20 Co1 C21 96.23(14) . 7_575 ?
C20 Co1 C21 96.23(14) 7_575 . ?
C20 Co1 C21 40.20(16) . . ?
C21 Co1 P1 118.93(11) 7_575 . ?
C21 Co1 P1 118.93(11) . . ?
C21 Co1 P2 134.86(12) . . ?
C21 Co1 P2 134.86(12) 7_575 . ?
C21 Co1 Mg1 72.36(13) . . ?
C21 Co1 Mg1 72.36(13) 7_575 . ?
C21 Co1 Mg1 72.36(13) . 7_575 ?
C21 Co1 Mg1 72.36(13) 7_575 7_575 ?
C21 Co1 C14 104.12(12) 7_575 . ?
C21 Co1 C14 104.12(12) . 7_575 ?
C21 Co1 C14 167.09(14) . . ?
C21 Co1 C14 167.09(14) 7_575 7_575 ?
C21 Co1 C21 81.3(2) . 7_575 ?
Co1 P1 Mg1 65.32(4) . 7_575 ?
Co1 P1 Mg1 65.32(4) . . ?
Mg1 P1 Mg1 0.00(5) . 7_575 ?
C14 P1 Co1 59.82(9) 7_575 . ?
C14 P1 Co1 59.82(9) . . ?
C14 P1 Mg1 107.87(9) . . ?
C14 P1 Mg1 107.87(9) . 7_575 ?
C14 P1 Mg1 107.87(9) 7_575 . ?
C14 P1 Mg1 107.87(9) 7_575 7_575 ?
C14 P1 C14 81.23(17) 7_575 . ?
C14 P2 Co1 60.28(9) 7_575 . ?
C14 P2 Co1 60.28(9) . . ?
C14 P2 C14 82.29(17) 7_575 . ?
Co1 Mg1 C21 43.97(7) . 7_575 ?
P1 Mg1 Co1 51.56(3) . . ?
P1 Mg1 C21 87.11(8) . 7_575 ?
Mg1 Mg1 Co1 0(10) 7_575 . ?
Mg1 Mg1 P1 0(10) 7_575 . ?
Mg1 Mg1 N1 0(10) 7_575 . ?
Mg1 Mg1 N1 0(10) 7_575 7_575 ?
Mg1 Mg1 C21 0(10) 7_575 7_575 ?
N1 Mg1 Co1 133.15(7) 7_575 . ?
N1 Mg1 Co1 133.15(7) . . ?
N1 Mg1 P1 119.41(8) 7_575 . ?
N1 Mg1 P1 119.41(8) . . ?
N1 Mg1 N1 92.89(14) . 7_575 ?
N1 Mg1 C21 96.08(10) . 7_575 ?
N1 Mg1 C21 142.51(12) 7_575 7_575 ?
Mg1 N1 Mg1 0.00(9) 7_575 . ?
C4 N1 Mg1 122.07(18) . 7_575 ?
C4 N1 Mg1 122.07(18) . . ?
C2 N1 Mg1 121.7(2) . . ?
C2 N1 Mg1 121.7(2) . 7_575 ?
C2 N1 C4 116.2(2) . . ?
C5 C4 N1 120.7(3) . . ?
C9 C4 N1 118.4(3) . . ?
C9 C4 C5 120.9(3) . . ?
P1 C14 Co1 72.00(10) . . ?
P2 C14 Co1 71.92(10) . . ?
P2 C14 P1 97.68(13) . . ?
C15 C14 Co1 136.05(19) . . ?
C15 C14 P1 131.1(2) . . ?
C15 C14 P2 126.4(2) . . ?
C14 C15 C17 106.8(2) . . ?
C16 C15 C14 115.4(2) . . ?
C16 C15 C17 107.4(2) . . ?
C18 C15 C14 109.5(2) . . ?
C18 C15 C16 108.9(2) . . ?
C18 C15 C17 108.6(2) . . ?
C4 C5 C10 122.4(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 119.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C9 C12 122.7(3) . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 C12 118.6(3) . . ?
C2 C1 H1 115.1 7_575 . ?
C2 C1 H1 115.1 . . ?
C2 C1 C2 129.8(4) 7_575 . ?
N1 C2 C1 124.4(3) . . ?
N1 C2 C3 120.3(3) . . ?
C1 C2 C3 115.3(3) . . ?
C5 C10 H10A 108.4 . . ?
C5 C10 H10B 108.4 . . ?
C5 C10 C11 115.5(3) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Co1 C20 H20 114.2 . . ?
C21 C20 Co1 71.7(2) . . ?
C21 C20 H20 114.2 . . ?
C21 C20 C19 123.7(4) . . ?
C19 C20 Co1 111.4(2) . . ?
C19 C20 H20 114.2 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C12 H12A 108.4 . . ?
C9 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C9 115.7(4) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
Co1 C21 H21 111(2) . . ?
C20 C21 Co1 68.07(18) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 117(2) . . ?
C22 C21 Co1 113.9(3) . . ?
C22 C21 H21 116(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C19 C19 C20 115.4(2) 7_575 . ?
C19 C19 H19A 108.4 7_575 . ?
C19 C19 H19B 108.4 7_575 . ?
H19A C19 H19B 107.5 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C22 C22 C21 115.3(2) 7_575 . ?
C22 C22 H22A 108.5 7_575 . ?
C22 C22 H22B 108.5 7_575 . ?
H22A C22 H22B 107.5 . . ?
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 . . ?

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 C14 P2 68.10(10) . . . . ?
Co1 P1 C14 C15 -136.1(3) . . . . ?
Co1 P2 C14 P1 -68.16(10) . . . . ?
Co1 P2 C14 C15 134.4(3) . . . . ?
Co1 C14 C15 C16 -28.9(4) . . . . ?
Co1 C14 C15 C18 94.4(3) . . . . ?
Co1 C14 C15 C17 -148.1(2) . . . . ?
Co1 C20 C21 C22 -105.6(3) . . . . ?
Co1 C20 C19 C19 10.7(3) . . . 7_575 ?
Co1 C21 C22 C22 -3.9(4) . . . 7_575 ?
P1 C14 C15 C16 79.4(3) . . . . ?
P1 C14 C15 C18 -157.3(2) . . . . ?
P1 C14 C15 C17 -39.9(3) . . . . ?
P2 C14 C15 C16 -131.0(2) . . . . ?
P2 C14 C15 C18 -7.6(3) . . . . ?
P2 C14 C15 C17 109.8(3) . . . . ?
Mg1 P1 C14 Co1 45.96(8) . . . . ?
Mg1 P1 C14 Co1 45.96(8) 7_575 . . . ?
Mg1 P1 C14 P2 114.06(10) . . . . ?
Mg1 P1 C14 P2 114.06(10) 7_575 . . . ?
Mg1 P1 C14 C15 -90.2(3) . . . . ?
Mg1 P1 C14 C15 -90.2(3) 7_575 . . . ?
Mg1 N1 C4 C5 -100.9(3) 7_575 . . . ?
Mg1 N1 C4 C5 -100.9(3) . . . . ?
Mg1 N1 C4 C9 78.8(3) 7_575 . . . ?
Mg1 N1 C4 C9 78.8(3) . . . . ?
Mg1 N1 C2 C1 -7.7(5) . . . . ?
Mg1 N1 C2 C1 -7.7(5) 7_575 . . . ?
Mg1 N1 C2 C3 175.6(3) . . . . ?
Mg1 N1 C2 C3 175.6(3) 7_575 . . . ?
N1 C4 C5 C10 -1.7(4) . . . . ?
N1 C4 C5 C6 -179.3(3) . . . . ?
N1 C4 C9 C8 179.4(3) . . . . ?
N1 C4 C9 C12 1.3(4) . . . . ?
C4 N1 C2 C1 170.7(4) . . . . ?
C4 N1 C2 C3 -6.0(5) . . . . ?
C4 C5 C10 C11 139.0(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C9 C8 C7 0.0(5) . . . . ?
C4 C9 C12 C13 89.8(5) . . . . ?
C14 P1 C14 Co1 -60.09(11) 7_575 . . . ?
C14 P1 C14 P2 8.01(18) 7_575 . . . ?
C14 P1 C14 C15 163.77(19) 7_575 . . . ?
C14 P2 C14 Co1 60.09(11) 7_575 . . . ?
C14 P2 C14 P1 -8.08(18) 7_575 . . . ?
C14 P2 C14 C15 -165.47(18) 7_575 . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C5 C4 C9 C12 -179.0(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C9 C4 C5 C10 178.6(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C9 C8 C7 C6 0.8(5) . . . . ?
C2 N1 C4 C5 80.7(4) . . . . ?
C2 N1 C4 C9 -99.6(3) . . . . ?
C2 C1 C2 N1 -13.9(9) 7_575 . . . ?
C2 C1 C2 C3 163.0(4) 7_575 . . . ?
C10 C5 C6 C7 -177.9(3) . . . . ?
C20 C21 C22 C22 73.9(4) . . . 7_575 ?
C6 C5 C10 C11 -43.4(4) . . . . ?
C8 C9 C12 C13 -88.3(5) . . . . ?
C12 C9 C8 C7 178.1(3) . . . . ?
C21 C20 C19 C19 -71.1(4) . . . 7_575 ?
C19 C20 C21 Co1 104.0(3) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?

_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 2.438
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2m
_database_code_depnum_ccdc_archive 'CCDC 2054751'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H51 Co Mg N2 P6'
_chemical_formula_sum            'C35 H51 Co Mg N2 P6'
_chemical_formula_weight         768.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C280 H408 Co8 N16 P56 Mg'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   24.9829(2)
_cell_length_b                   18.9262(2)
_cell_length_c                   16.1632(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1100(10)
_cell_angle_gamma                90
_cell_volume                     7566.04(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22309
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8480
_cell_measurement_theta_min      4.1340
_shelx_estimated_absorpt_T_max   0.556
_shelx_estimated_absorpt_T_min   0.186
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7445
_reflns_number_total             7610
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_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
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 . . .


_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
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbar
_database_code_depnum_ccdc_archive 'CCDC 2054749'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H24 Co, C46 H63 Mg N8'
_chemical_formula_sum            'C62 H87 Co Mg N8'
_chemical_formula_weight         1027.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C126 H174 Co2 Mg2 N14 '
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8784(4)
_cell_length_b                   16.6782(6)
_cell_length_c                   16.6923(7)
_cell_angle_alpha                103.677(3)
_cell_angle_beta                 104.369(3)
_cell_angle_gamma                94.547(3)
_cell_volume                     2819.80(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21309
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.361
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 -9 0.0799
-1 -7 10 0.0440
2 -10 6 0.0610
2 5 -10 0.1000
-4 -2 10 0.1106
-5 7 4 0.2243
-4 0 -6 0.1328
-3 -3 -7 0.1497
5 -5 4 0.0581
1 6 6 0.1593
-3 -9 7 0.0338
2 10 -5 0.1182
7 2 -6 0.1218

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.125
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
1.0000 6.9998 -8.9999 -0.1757 -0.8323 -0.4255
-1.0000 -6.9997 9.9999 0.2486 0.8988 0.4209
2.0001 -9.9999 5.9998 0.1450 0.5252 0.8813
2.0000 4.9997 -9.9999 -0.2382 -0.9099 -0.1968
-4.0000 -1.9996 10.0000 0.1650 0.9569 -0.1747
-5.0001 7.0003 4.0001 0.0827 0.3959 -0.9086
-4.0001 -0.0000 -5.9999 -0.8971 -0.1570 -0.2544
-3.0000 -3.0001 -6.9999 -1.0118 -0.2100 0.0512
5.0001 -5.0001 3.9998 0.6050 0.0869 0.7181
1.0000 6.0002 6.0000 0.8657 0.1904 -0.4180
-3.0000 -8.9998 6.9999 -0.3044 0.8697 0.4473
2.0000 9.9998 -4.9999 0.3875 -0.7008 -0.6038
7.0001 1.9996 -6.0001 0.4713 -0.8724 0.3677

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.011
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  -2.00   1.00    4.58    --  -42.29 125.00 -60.00   96
  2  ω     14.00 114.00   1.00    4.58    --   42.29  57.00-120.00  100
  3  ω    -30.00  70.00   1.00    4.58    --   42.29 -57.00  90.00  100
  4  ω    -32.00  67.00   1.00    4.58    --   42.29 -37.00 -60.00   99
  5  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00   0.00   85
  6  ω     33.00  77.00   1.00   18.33    --  106.40 -45.00  90.00   44
  7  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00   0.00   39
  8  ω     33.00 121.00   1.00   18.33    --  106.40-125.00-120.00   88
  9  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00  30.00   39
 10  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00-180.00   39
 11  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00  30.00   85
 12  ω     30.00 139.00   1.00   18.33    --  106.40 -77.00  60.00  109
 13  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00 -30.00   39
 14  ω     33.00 121.00   1.00   18.33    --  106.40-125.00   0.00   88
 15  ω     77.00 158.00   1.00   18.33    --  106.40  61.00 -90.00   81
 16  ω     30.00 139.00   1.00   18.33    --  106.40 -77.00 -90.00  109
 17  ω     73.00 158.00   1.00   18.33    --  106.40 125.00-180.00   85
 18  ω     30.00  69.00   1.00   18.33    --  106.40 -30.00  90.00   39
 19  ω     54.00 158.00   1.00   18.33    --  106.40  15.00-120.00  104
 20  ω     25.00 158.00   1.00   18.33    --  106.40 -15.00-150.00  133
 21  ω     24.00 109.00   1.00   18.33    --  106.40 -94.00-120.00   85
 22  ω     33.00 121.00   1.00   18.33    --  106.40-125.00 150.00   88
 23  ω   -118.00 -10.00   1.00    4.58    --  -42.29 -77.00 120.00  108
 24  ω    -32.00  67.00   1.00    4.58    --   42.29 -37.00-180.00   99
 25  ω     14.00 114.00   1.00    4.58    --   42.29  57.00 -30.00  100
 26  ω     14.00 114.00   1.00    4.58    --   42.29  57.00  60.00  100
 27  ω     14.00 114.00   1.00    4.58    --   42.29  57.00 150.00  100
 28  ω     81.00 158.00   1.00   18.33    --  106.40  45.00 -30.00   77
 29  ω     78.00 158.00   1.00   18.33    --  106.40  30.00  30.00   80
 30  ω     81.00 158.00   1.00   18.33    --  106.40  45.00  90.00   77
;
_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      0.1149045000
_diffrn_orient_matrix_UB_12      0.0522260000
_diffrn_orient_matrix_UB_13      0.0729102000
_diffrn_orient_matrix_UB_21      -0.0605430000
_diffrn_orient_matrix_UB_22      -0.0247069000
_diffrn_orient_matrix_UB_23      0.0665315000
_diffrn_orient_matrix_UB_31      0.0705141000
_diffrn_orient_matrix_UB_32      -0.0767973000
_diffrn_orient_matrix_UB_33      -0.0046174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10846
_reflns_number_total             11287
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.049
_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)+(0.0474P)²+0.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C48(H48), C45(H45), C52(H52), C44(H44), C53(H53), C49(H49), C57(H57), C56(H56)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C22(H22a,H22b), C12(H12a,H12b), C51(H51a,H51b), C50(H50a,
 H50b), C47(H47a,H47b), C46(H46a,H46b), C24(H24a,H24b), C58(H58a,H58b),
 C54(H54a,H54b), C55(H55a,H55b), C59(H59a,H59b)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C2(H2), C34(H34), C8(H8), C41(H41), C32(H32), C10(H10), C27(H27),
 C39(H39), C33(H33), C40(H40), C28(H28), C35(H35), C29(H29), C20(H20), C26(H26),
  C9(H9), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C13(H13a,H13b,H13c), C36(H36a,H36b,H36c), C5(H5a,H5b,H5c),
 C43(H43a,H43b,H43c), C15(H15a,H15b,H15c), C30(H30a,H30b,H30c), C23(H23a,H23b,
 H23c), C37(H37a,H37b,H37c), C31(H31a,H31b,H31c), C42(H42a,H42b,H42c), C25(H25a,
 H25b,H25c)
;
_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
Co1 Co 0.85340(2) 0.34029(2) 0.73164(2) 0.02004(6) Uani 1 1 d . . . . .
Mg1 Mg 0.61221(4) 0.80704(2) 0.76477(3) 0.01673(9) Uani 1 1 d . . . . .
N1 N 0.70139(10) 0.85146(6) 0.89872(7) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.75793(10) 0.89030(7) 0.74605(7) 0.0182(2) Uani 1 1 d . . . . .
N7 N 0.46430(10) 0.88069(7) 0.73040(7) 0.0202(2) Uani 1 1 d . . . . .
N5 N 0.47362(11) 0.71518(7) 0.78634(7) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.66811(12) 0.53676(8) 0.43947(8) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.19475(12) 1.04257(7) 0.68391(8) 0.0282(3) Uani 1 1 d . . . . .
N6 N 0.26254(11) 0.57594(7) 0.89965(8) 0.0261(2) Uani 1 1 d . . . . .
N3 N 0.62395(11) 0.70719(7) 0.65712(7) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.77129(11) 0.92698(8) 0.93507(8) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.68406(12) 0.80343(7) 0.95716(8) 0.0179(2) Uani 1 1 d . . . . .
C38 C 0.47579(12) 0.95789(8) 0.78309(8) 0.0214(3) Uani 1 1 d . . . . .
H38 H 0.546115 0.974446 0.831291 0.026 Uiso 1 1 calc R . . . .
C3 C 0.81379(12) 0.96123(8) 0.80313(8) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.78252(13) 0.87300(8) 0.66335(8) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.81208(12) 0.97971(8) 0.88974(8) 0.0193(2) Uani 1 1 d . . . . .
H2 H 0.842331 1.034734 0.921238 0.023 Uiso 1 1 calc R . . . .
C00H C 0.32848(12) 0.61810(8) 0.85996(8) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.76800(12) 0.74549(8) 0.97310(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.58232(12) 0.81166(8) 0.99537(8) 0.0192(2) Uani 1 1 d . . . . .
C34 C 0.27774(13) 0.67977(9) 0.82181(9) 0.0251(3) Uani 1 1 d . . . . .
H34 H 0.194120 0.689531 0.819592 0.030 Uiso 1 1 calc R . . . .
C8 C 0.56849(14) 0.76308(8) 1.05084(9) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.501184 0.767693 1.076005 0.029 Uiso 1 1 calc R . . . .
C41 C 0.36106(12) 0.86046(8) 0.66110(9) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.350113 0.807951 0.623243 0.026 Uiso 1 1 calc R . . . .
C32 C 0.51792(13) 0.65264(8) 0.81830(9) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.599542 0.641676 0.815694 0.027 Uiso 1 1 calc R . . . .
C17 C 0.87170(13) 0.81853(9) 0.64829(9) 0.0256(3) Uani 1 1 d . . . . .
C00P C 0.28246(12) 0.99125(8) 0.69826(9) 0.0217(3) Uani 1 1 d . . . . .
C48 C 0.91511(13) 0.23487(8) 0.67453(9) 0.0246(3) Uani 1 1 d . . . . .
H48 H 0.898383 0.186344 0.695888 0.030 Uiso 1 1 calc R . . . .
C21 C 0.71327(13) 0.90375(8) 0.59705(9) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.75227(13) 0.69926(8) 1.03023(9) 0.0250(3) Uani 1 1 d . . . . .
H10 H 0.808868 0.662015 1.042464 0.030 Uiso 1 1 calc R . . . .
C27 C 0.57826(13) 0.65619(9) 0.50301(9) 0.0253(3) Uani 1 1 d . . . . .
H27 H 0.537104 0.662738 0.449522 0.030 Uiso 1 1 calc R . . . .
C39 C 0.39131(13) 1.01344(8) 0.77057(9) 0.0235(3) Uani 1 1 d . . . . .
H39 H 0.405431 1.065623 0.809483 0.028 Uiso 1 1 calc R . . . .
C4 C 0.81579(13) 0.95965(8) 1.03203(8) 0.0217(3) Uani 1 1 d . . . . .
H4A H 0.742803 0.968669 1.053818 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.872504 1.011338 1.047541 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.860196 0.919627 1.056061 0.033 Uiso 1 1 calc GR . . . .
C33 C 0.45261(13) 0.60403(8) 0.85423(9) 0.0219(3) Uani 1 1 d . . . . .
H33 H 0.489837 0.561929 0.874778 0.026 Uiso 1 1 calc R . . . .
C14 C 0.87342(13) 0.73156(8) 0.92903(9) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.839418 0.730441 0.869208 0.030 Uiso 1 1 calc R . . . .
H14B H 0.898192 0.677289 0.930895 0.030 Uiso 1 1 calc R . . . .
C22 C 0.61910(13) 0.96410(9) 0.61052(9) 0.0262(3) Uani 1 1 d . . . . .
H22A H 0.622827 0.980349 0.670939 0.031 Uiso 1 1 calc R . . . .
H22B H 0.533030 0.936097 0.579107 0.031 Uiso 1 1 calc R . . . .
C40 C 0.27125(13) 0.91120(8) 0.64219(8) 0.0228(3) Uani 1 1 d . . . . .
H40 H 0.203188 0.893111 0.592701 0.027 Uiso 1 1 calc R . . . .
C28 C 0.70151(15) 0.58270(9) 0.59325(9) 0.0270(3) Uani 1 1 d . . . . .
H28 H 0.745510 0.538529 0.601943 0.032 Uiso 1 1 calc R . . . .
C45 C 0.83707(14) 0.36673(9) 0.61715(9) 0.0262(3) Uani 1 1 d . . . . .
H45 H 0.755552 0.385412 0.594400 0.031 Uiso 1 1 calc R . . . .
C52 C 0.86912(14) 0.31769(9) 0.84828(9) 0.0269(3) Uani 1 1 d . . . . .
H52 H 0.941081 0.287915 0.865621 0.032 Uiso 1 1 calc R . . . .
C13 C 0.36868(13) 0.86328(9) 1.00513(10) 0.0279(3) Uani 1 1 d . . . . .
H13A H 0.325733 0.806904 0.981471 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.312856 0.900644 0.985554 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.390961 0.876436 1.066607 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.13958(14) 0.59718(9) 0.91078(10) 0.0288(3) Uani 1 1 d . . . . .
H36A H 0.148434 0.655766 0.937667 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.111850 0.565945 0.946211 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.077310 0.583854 0.855798 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.88772(14) 1.02894(9) 0.77938(9) 0.0265(3) Uani 1 1 d . . . . .
H5A H 0.935704 1.003855 0.741454 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.945491 1.065648 0.830380 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.828702 1.060122 0.751270 0.040 Uiso 1 1 calc GR . . . .
C016 C 0.64921(13) 0.58955(8) 0.50921(9) 0.0238(3) Uani 1 1 d . . . . .
C44 C 0.92608(14) 0.42918(9) 0.68339(9) 0.0263(3) Uani 1 1 d . . . . .
H44 H 0.896755 0.483466 0.697885 0.032 Uiso 1 1 calc R . . . .
C12 C 0.49026(13) 0.87261(8) 0.97614(9) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.465535 0.866182 0.914738 0.027 Uiso 1 1 calc R . . . .
H12B H 0.535289 0.928814 1.003502 0.027 Uiso 1 1 calc R . . . .
C35 C 0.35229(13) 0.72526(9) 0.78802(9) 0.0249(3) Uani 1 1 d . . . . .
H35 H 0.316474 0.766172 0.764471 0.030 Uiso 1 1 calc R . . . .
C29 C 0.68718(14) 0.64144(9) 0.66206(9) 0.0268(3) Uani 1 1 d . . . . .
H29 H 0.724068 0.635377 0.716468 0.032 Uiso 1 1 calc R . . . .
C20 C 0.73157(15) 0.87651(10) 0.51548(9) 0.0313(3) Uani 1 1 d . . . . .
H20 H 0.685301 0.895768 0.470821 0.038 Uiso 1 1 calc R . . . .
C53 C 0.90829(14) 0.40344(9) 0.85833(9) 0.0269(3) Uani 1 1 d . . . . .
H53 H 1.000729 0.422091 0.882498 0.032 Uiso 1 1 calc R . . . .
C49 C 1.02070(13) 0.29519(9) 0.72860(9) 0.0250(3) Uani 1 1 d . . . . .
H49 H 1.062493 0.280787 0.781422 0.030 Uiso 1 1 calc R . . . .
C26 C 0.57037(13) 0.71124(8) 0.57634(9) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.524242 0.755008 0.569851 0.030 Uiso 1 1 calc R . . . .
C9 C 0.65364(14) 0.70792(9) 1.06908(9) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.644518 0.676843 1.107297 0.033 Uiso 1 1 calc R . . . .
C57 C 0.66356(13) 0.29583(10) 0.70915(10) 0.0308(3) Uani 1 1 d . . . . .
H57 H 0.617761 0.269884 0.648814 0.037 Uiso 1 1 calc R . . . .
C51 C 1.06902(15) 0.43252(9) 0.69484(10) 0.0316(3) Uani 1 1 d . . . . .
H51A H 1.114713 0.473959 0.747608 0.038 Uiso 1 1 calc R . . . .
H51B H 1.090679 0.449371 0.647667 0.038 Uiso 1 1 calc R . . . .
C43 C 0.08382(14) 1.01714(10) 0.60884(10) 0.0293(3) Uani 1 1 d . . . . .
H43A H 0.112210 1.007341 0.557772 0.044 Uiso 1 1 calc GR . . . .
H43B H 0.030721 1.060475 0.609440 0.044 Uiso 1 1 calc GR . . . .
H43C H 0.035432 0.966869 0.609855 0.044 Uiso 1 1 calc GR . . . .
C56 C 0.68484(14) 0.38399(10) 0.73284(10) 0.0323(3) Uani 1 1 d . . . . .
H56 H 0.652024 0.407966 0.684878 0.039 Uiso 1 1 calc R . . . .
C50 C 1.11195(14) 0.34739(9) 0.69799(10) 0.0309(3) Uani 1 1 d . . . . .
H50A H 1.114972 0.317460 0.641285 0.037 Uiso 1 1 calc R . . . .
H50B H 1.197667 0.355922 0.736482 0.037 Uiso 1 1 calc R . . . .
C47 C 0.87427(14) 0.21849(9) 0.57797(9) 0.0283(3) Uani 1 1 d . . . . .
H47A H 0.788855 0.186637 0.555316 0.034 Uiso 1 1 calc R . . . .
H47B H 0.932428 0.185649 0.553744 0.034 Uiso 1 1 calc R . . . .
C15 C 0.99320(13) 0.79727(9) 0.96795(11) 0.0303(3) Uani 1 1 d . . . . .
H15A H 1.058488 0.780891 0.940520 0.045 Uiso 1 1 calc GR . . . .
H15B H 1.024052 0.802104 1.028236 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.972281 0.850075 0.959524 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.88700(16) 0.79354(10) 0.56613(10) 0.0331(3) Uani 1 1 d . . . . .
H18 H 0.945403 0.757316 0.555700 0.040 Uiso 1 1 calc R . . . .
C46 C 0.87442(15) 0.30049(9) 0.55153(9) 0.0297(3) Uani 1 1 d . . . . .
H46A H 0.959140 0.318837 0.547707 0.036 Uiso 1 1 calc R . . . .
H46B H 0.814110 0.291893 0.495582 0.036 Uiso 1 1 calc R . . . .
C30 C 0.60854(15) 0.54283(11) 0.35368(9) 0.0344(3) Uani 1 1 d . . . . .
H30A H 0.519512 0.519526 0.336870 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.650585 0.512619 0.314421 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.616051 0.600362 0.352896 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.64528(15) 1.04242(10) 0.58139(10) 0.0327(3) Uani 1 1 d . . . . .
H23A H 0.640774 1.026880 0.521452 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.729233 1.071533 0.613628 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.582279 1.078068 0.590785 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.31177(17) 0.50725(10) 0.92987(12) 0.0382(4) Uani 1 1 d . . . . .
H37A H 0.341376 0.472015 0.886326 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.244902 0.475539 0.942535 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.381713 0.528571 0.980822 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.95207(14) 0.78821(9) 0.71984(10) 0.0295(3) Uani 1 1 d . . . . .
H24A H 0.980059 0.736533 0.695189 0.035 Uiso 1 1 calc R . . . .
H24B H 0.899317 0.776326 0.755912 0.035 Uiso 1 1 calc R . . . .
C19 C 0.81694(17) 0.82159(10) 0.49976(10) 0.0359(4) Uani 1 1 d . . . . .
H19 H 0.827127 0.803679 0.444948 0.043 Uiso 1 1 calc R . . . .
C58 C 0.64313(16) 0.24610(11) 0.77077(11) 0.0377(4) Uani 1 1 d . . . . .
H58A H 0.648588 0.187967 0.746835 0.045 Uiso 1 1 calc R . . . .
H58B H 0.558019 0.249455 0.778489 0.045 Uiso 1 1 calc R . . . .
C31 C 0.72824(18) 0.46308(10) 0.44681(11) 0.0374(4) Uani 1 1 d . . . . .
H31A H 0.809058 0.479099 0.490030 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.742000 0.436381 0.392785 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.673383 0.425090 0.462463 0.056 Uiso 1 1 calc GR . . . .
C54 C 0.82514(16) 0.47073(10) 0.87449(11) 0.0361(3) Uani 1 1 d . . . . .
H54A H 0.858734 0.520006 0.860979 0.043 Uiso 1 1 calc R . . . .
H54B H 0.827265 0.485809 0.934669 0.043 Uiso 1 1 calc R . . . .
C55 C 0.68624(16) 0.44051(11) 0.81951(11) 0.0397(4) Uani 1 1 d . . . . .
H55A H 0.640179 0.410127 0.848623 0.048 Uiso 1 1 calc R . . . .
H55B H 0.643688 0.488050 0.811167 0.048 Uiso 1 1 calc R . . . .
C59 C 0.74400(16) 0.27911(11) 0.85836(10) 0.0359(3) Uani 1 1 d . . . . .
H59A H 0.711341 0.320673 0.895752 0.043 Uiso 1 1 calc R . . . .
H59B H 0.759943 0.233628 0.884772 0.043 Uiso 1 1 calc R . . . .
C42 C 0.21196(16) 1.12558(9) 0.74171(11) 0.0354(4) Uani 1 1 d . . . . .
H42A H 0.215459 1.120977 0.798456 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.141268 1.153643 0.722165 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.290508 1.156860 0.742614 0.053 Uiso 1 1 calc GR . . . .
C25 C 1.07029(16) 0.85133(11) 0.77565(11) 0.0384(4) Uani 1 1 d . . . . .
H25A H 1.121862 0.864592 0.740174 0.058 Uiso 1 1 calc GR . . . .
H25B H 1.119771 0.827654 0.817979 0.058 Uiso 1 1 calc GR . . . .
H25C H 1.043172 0.901204 0.803708 0.058 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
Co1 C48 2.0404(14) . ?
Co1 C45 2.0300(13) . ?
Co1 C52 2.0382(14) . ?
Co1 C44 2.0413(14) . ?
Co1 C53 2.0392(14) . ?
Co1 C49 2.0312(13) . ?
Co1 C57 2.0485(15) . ?
Co1 C56 2.0290(14) . ?
Mg1 N1 2.1250(11) . ?
Mg1 N2 2.1543(11) . ?
Mg1 N7 2.1484(11) . ?
Mg1 N5 2.2167(12) . ?
Mg1 N3 2.1796(12) . ?
N1 C1 1.3381(16) . ?
N1 C6 1.4372(16) . ?
N2 C3 1.3200(17) . ?
N2 C16 1.4379(17) . ?
N7 C38 1.3532(17) . ?
N7 C41 1.3506(17) . ?
N5 C32 1.3490(18) . ?
N5 C35 1.3500(18) . ?
N4 C016 1.3548(18) . ?
N4 C30 1.4490(19) . ?
N4 C31 1.4531(19) . ?
N8 C00P 1.3466(17) . ?
N8 C43 1.4572(18) . ?
N8 C42 1.4562(19) . ?
N6 C00H 1.3505(17) . ?
N6 C36 1.4549(18) . ?
N6 C37 1.4458(18) . ?
N3 C29 1.3479(19) . ?
N3 C26 1.3496(19) . ?
C1 C2 1.4009(18) . ?
C1 C4 1.5176(17) . ?
C6 C11 1.4069(17) . ?
C6 C7 1.4084(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.3703(19) . ?
C3 C2 1.4102(18) . ?
C3 C5 1.5183(18) . ?
C16 C17 1.4080(19) . ?
C16 C21 1.4040(19) . ?
C2 H2 0.9300 . ?
C00H C34 1.4119(19) . ?
C00H C33 1.4111(19) . ?
C11 C10 1.3932(19) . ?
C11 C14 1.5134(19) . ?
C7 C8 1.3933(18) . ?
C7 C12 1.5151(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.3691(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.3682(19) . ?
C17 C18 1.392(2) . ?
C17 C24 1.511(2) . ?
C00P C39 1.4162(18) . ?
C00P C40 1.4142(19) . ?
C48 H48 0.9800 . ?
C48 C49 1.421(2) . ?
C48 C47 1.512(2) . ?
C21 C22 1.511(2) . ?
C21 C20 1.399(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(2) . ?
C27 H27 0.9300 . ?
C27 C016 1.412(2) . ?
C27 C26 1.372(2) . ?
C39 H39 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C33 H33 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5290(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5278(19) . ?
C40 H40 0.9300 . ?
C28 H28 0.9300 . ?
C28 C016 1.412(2) . ?
C28 C29 1.373(2) . ?
C45 H45 0.9800 . ?
C45 C44 1.417(2) . ?
C45 C46 1.518(2) . ?
C52 H52 0.9800 . ?
C52 C53 1.418(2) . ?
C52 C59 1.523(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.5258(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C51 1.514(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.383(2) . ?
C53 H53 0.9800 . ?
C53 C54 1.513(2) . ?
C49 H49 0.9800 . ?
C49 C50 1.526(2) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C57 H57 0.9800 . ?
C57 C56 1.413(2) . ?
C57 C58 1.511(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.538(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C55 1.524(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.533(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.382(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.535(2) . ?
C19 H19 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.540(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.533(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C48 Co1 C44 103.27(6) . . ?
C48 Co1 C57 99.95(6) . . ?
C45 Co1 C48 83.62(6) . . ?
C45 Co1 C52 178.12(6) . . ?
C45 Co1 C44 40.75(6) . . ?
C45 Co1 C53 137.61(6) . . ?
C45 Co1 C49 91.47(6) . . ?
C45 Co1 C57 96.53(6) . . ?
C52 Co1 C48 98.21(6) . . ?
C52 Co1 C44 137.97(6) . . ?
C52 Co1 C53 40.69(6) . . ?
C52 Co1 C57 83.60(6) . . ?
C44 Co1 C57 126.53(6) . . ?
C53 Co1 C48 127.52(6) . . ?
C53 Co1 C44 98.88(6) . . ?
C53 Co1 C57 103.81(6) . . ?
C49 Co1 C48 40.85(6) . . ?
C49 Co1 C52 89.65(6) . . ?
C49 Co1 C44 83.82(6) . . ?
C49 Co1 C53 96.77(6) . . ?
C49 Co1 C57 138.79(6) . . ?
C56 Co1 C48 138.29(6) . . ?
C56 Co1 C45 88.03(6) . . ?
C56 Co1 C52 90.87(6) . . ?
C56 Co1 C44 96.29(6) . . ?
C56 Co1 C53 84.13(6) . . ?
C56 Co1 C49 179.07(6) . . ?
C56 Co1 C57 40.56(7) . . ?
N1 Mg1 N2 87.69(4) . . ?
N1 Mg1 N7 108.54(4) . . ?
N1 Mg1 N5 91.08(4) . . ?
N1 Mg1 N3 138.15(5) . . ?
N2 Mg1 N5 175.60(5) . . ?
N2 Mg1 N3 92.07(4) . . ?
N7 Mg1 N2 93.25(4) . . ?
N7 Mg1 N5 91.14(4) . . ?
N7 Mg1 N3 113.25(5) . . ?
N3 Mg1 N5 86.02(4) . . ?
C1 N1 Mg1 122.93(8) . . ?
C1 N1 C6 115.39(10) . . ?
C6 N1 Mg1 121.59(8) . . ?
C3 N2 Mg1 122.78(9) . . ?
C3 N2 C16 118.63(11) . . ?
C16 N2 Mg1 118.06(8) . . ?
C38 N7 Mg1 116.92(8) . . ?
C41 N7 Mg1 128.12(9) . . ?
C41 N7 C38 114.94(11) . . ?
C32 N5 Mg1 118.70(9) . . ?
C32 N5 C35 114.49(11) . . ?
C35 N5 Mg1 125.24(9) . . ?
C016 N4 C30 121.08(12) . . ?
C016 N4 C31 120.85(12) . . ?
C30 N4 C31 117.09(12) . . ?
C00P N8 C43 120.63(12) . . ?
C00P N8 C42 120.32(12) . . ?
C42 N8 C43 119.01(11) . . ?
C00H N6 C36 120.84(12) . . ?
C00H N6 C37 120.31(12) . . ?
C37 N6 C36 118.83(12) . . ?
C29 N3 Mg1 126.27(10) . . ?
C29 N3 C26 114.33(12) . . ?
C26 N3 Mg1 119.29(9) . . ?
N1 C1 C2 124.59(12) . . ?
N1 C1 C4 120.04(11) . . ?
C2 C1 C4 115.34(11) . . ?
C11 C6 N1 118.66(11) . . ?
C11 C6 C7 120.40(11) . . ?
C7 C6 N1 120.90(11) . . ?
N7 C38 H38 117.6 . . ?
N7 C38 C39 124.75(12) . . ?
C39 C38 H38 117.6 . . ?
N2 C3 C2 123.61(11) . . ?
N2 C3 C5 121.36(12) . . ?
C2 C3 C5 115.02(11) . . ?
C17 C16 N2 117.84(12) . . ?
C21 C16 N2 121.59(12) . . ?
C21 C16 C17 120.39(13) . . ?
C1 C2 C3 129.20(12) . . ?
C1 C2 H2 115.4 . . ?
C3 C2 H2 115.4 . . ?
N6 C00H C34 122.02(12) . . ?
N6 C00H C33 122.47(12) . . ?
C33 C00H C34 115.50(12) . . ?
C6 C11 C14 121.68(12) . . ?
C10 C11 C6 118.89(12) . . ?
C10 C11 C14 119.43(12) . . ?
C6 C7 C12 120.12(11) . . ?
C8 C7 C6 118.84(12) . . ?
C8 C7 C12 121.04(12) . . ?
C00H C34 H34 120.1 . . ?
C35 C34 C00H 119.74(12) . . ?
C35 C34 H34 120.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.98(13) . . ?
C9 C8 H8 119.5 . . ?
N7 C41 H41 117.4 . . ?
N7 C41 C40 125.12(12) . . ?
C40 C41 H41 117.4 . . ?
N5 C32 H32 117.3 . . ?
N5 C32 C33 125.35(12) . . ?
C33 C32 H32 117.3 . . ?
C16 C17 C24 121.21(13) . . ?
C18 C17 C16 119.01(14) . . ?
C18 C17 C24 119.77(13) . . ?
N8 C00P C39 122.40(13) . . ?
N8 C00P C40 122.02(12) . . ?
C40 C00P C39 115.58(12) . . ?
Co1 C48 H48 114.9 . . ?
C49 C48 Co1 69.23(8) . . ?
C49 C48 H48 114.9 . . ?
C49 C48 C47 123.27(13) . . ?
C47 C48 Co1 110.94(9) . . ?
C47 C48 H48 114.9 . . ?
C16 C21 C22 122.42(12) . . ?
C20 C21 C16 118.43(14) . . ?
C20 C21 C22 119.14(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.02(12) . . ?
C9 C10 H10 119.5 . . ?
C016 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C016 119.61(13) . . ?
C38 C39 C00P 119.89(12) . . ?
C38 C39 H39 120.1 . . ?
C00P C39 H39 120.1 . . ?
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 . . ?
C00H C33 H33 120.2 . . ?
C32 C33 C00H 119.68(12) . . ?
C32 C33 H33 120.2 . . ?
C11 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
C11 C14 C15 114.66(12) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 113.05(12) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C41 C40 C00P 119.70(12) . . ?
C41 C40 H40 120.1 . . ?
C00P C40 H40 120.1 . . ?
C016 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C016 119.80(13) . . ?
Co1 C45 H45 113.7 . . ?
C44 C45 Co1 70.05(8) . . ?
C44 C45 H45 113.7 . . ?
C44 C45 C46 124.11(13) . . ?
C46 C45 Co1 114.21(9) . . ?
C46 C45 H45 113.7 . . ?
Co1 C52 H52 112.9 . . ?
C53 C52 Co1 69.69(8) . . ?
C53 C52 H52 112.9 . . ?
C53 C52 C59 126.63(14) . . ?
C59 C52 Co1 114.08(10) . . ?
C59 C52 H52 112.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
N4 C016 C27 122.31(13) . . ?
N4 C016 C28 122.23(13) . . ?
C27 C016 C28 115.45(13) . . ?
Co1 C44 H44 115.2 . . ?
C45 C44 Co1 69.20(8) . . ?
C45 C44 H44 115.2 . . ?
C45 C44 C51 121.09(13) . . ?
C51 C44 Co1 112.62(10) . . ?
C51 C44 H44 115.2 . . ?
C7 C12 C13 115.41(11) . . ?
C7 C12 H12A 108.4 . . ?
C7 C12 H12B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N5 C35 C34 125.02(13) . . ?
N5 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
N3 C29 C28 125.25(13) . . ?
N3 C29 H29 117.4 . . ?
C28 C29 H29 117.4 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.48(14) . . ?
C19 C20 H20 119.3 . . ?
Co1 C53 H53 114.8 . . ?
C52 C53 Co1 69.62(8) . . ?
C52 C53 H53 114.8 . . ?
C52 C53 C54 124.11(14) . . ?
C54 C53 Co1 109.72(10) . . ?
C54 C53 H53 114.8 . . ?
Co1 C49 H49 113.3 . . ?
C48 C49 Co1 69.92(8) . . ?
C48 C49 H49 113.3 . . ?
C48 C49 C50 125.38(13) . . ?
C50 C49 Co1 114.27(9) . . ?
C50 C49 H49 113.3 . . ?
N3 C26 C27 125.46(13) . . ?
N3 C26 H26 117.3 . . ?
C27 C26 H26 117.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.81(12) . . ?
C10 C9 H9 120.1 . . ?
Co1 C57 H57 115.1 . . ?
C56 C57 Co1 68.98(8) . . ?
C56 C57 H57 115.1 . . ?
C56 C57 C58 122.28(14) . . ?
C58 C57 Co1 111.85(10) . . ?
C58 C57 H57 115.1 . . ?
C44 C51 H51A 109.3 . . ?
C44 C51 H51B 109.3 . . ?
C44 C51 C50 111.45(12) . . ?
H51A C51 H51B 108.0 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Co1 C56 H56 113.2 . . ?
C57 C56 Co1 70.46(8) . . ?
C57 C56 H56 113.2 . . ?
C57 C56 C55 126.01(15) . . ?
C55 C56 Co1 113.40(10) . . ?
C55 C56 H56 113.2 . . ?
C49 C50 C51 111.39(12) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C48 C47 C46 110.97(11) . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
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 C18 H18 119.4 . . ?
C19 C18 C17 121.16(15) . . ?
C19 C18 H18 119.4 . . ?
C45 C46 C47 109.76(12) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C24 H24A 108.9 . . ?
C17 C24 H24B 108.9 . . ?
C17 C24 C25 113.20(12) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.48(14) . . ?
C18 C19 H19 120.3 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C57 C58 C59 111.12(13) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 C55 110.77(13) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C56 C55 C54 109.74(13) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C52 C59 C58 110.92(12) . . ?
C52 C59 H59A 109.5 . . ?
C52 C59 H59B 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 . . ?

_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jkc45
_database_code_depnum_ccdc_archive 'CCDC 2081284'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H45 Co Ni P2'
_chemical_formula_sum            'C28 H45 Co Ni P2'
_chemical_formula_weight         561.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Co Ni'
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'
Ni Ni -3.0029 0.5091 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.69710(10)
_cell_length_b                   13.92030(10)
_cell_length_c                   33.1444(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5396.81(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20096
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.1030
_cell_measurement_theta_min      2.6700
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    6.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31428
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.135
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_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     61.00 108.00   0.50    0.78    --   79.50  21.00 117.27   94
  2  ω     69.00 114.00   0.50    0.78    --   79.50  20.00  49.67   90
  3  ω     61.00  87.00   0.50    0.78    --   79.50  17.00 -34.04   52
  4  ω     71.00  97.00   0.50    0.78    --   79.50  22.00   1.03   52
  5  ω     88.00 125.00   0.50    0.78    --   79.50  17.00 -34.04   74
  6  ω     93.00 123.00   0.50    0.78    --   79.50  20.00-140.23   60
  7  ω     58.00  89.00   0.50    0.78    --   79.50  20.00-140.23   62
  8  ω     59.00  99.00   0.50    0.78    --   79.50  16.00 -73.10   80
  9  ω     73.00 119.00   0.50    0.78    --   79.50   3.00  40.20   92
 10  ω     45.00 112.00   0.50    0.78    --   79.50   6.00 165.49  134
 11  ω     55.00  91.00   0.50    0.78    --   79.50  -1.00 -52.92   72
 12  ω     35.00  65.00   0.50    0.78    --   62.21 -95.00  30.00   60
 13  ω     38.00  63.00   0.50    0.78    --   75.56 -95.00 -60.00   50
 14  ω     36.00  61.00   0.50    0.78    --   79.50 -54.00  37.31   50
 15  ω     46.00  71.00   0.50    0.78    --   79.50-115.00-149.76   50
 16  ω     38.00  66.00   0.50    0.78    --   62.21 -95.00-150.00   56
 17  ω     24.00  49.00   0.50    0.78    --   62.21 -95.00-180.00   50
 18  ω   -103.00 -53.00   0.50    0.78    --  -70.22 -15.00-120.00  100
 19  ω   -115.00 -40.00   0.50    0.78    --  -70.22 -15.00 -30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1072607000
_diffrn_orient_matrix_UB_12      0.0406010000
_diffrn_orient_matrix_UB_13      0.0208931000
_diffrn_orient_matrix_UB_21      0.0075518000
_diffrn_orient_matrix_UB_22      -0.0797286000
_diffrn_orient_matrix_UB_23      0.0321210000
_diffrn_orient_matrix_UB_31      0.0760227000
_diffrn_orient_matrix_UB_32      0.0651837000
_diffrn_orient_matrix_UB_33      0.0262989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5248
_reflns_number_total             5511
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.068
_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)+(0.0359P)²+2.5626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C15(H15), C12(H12), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C14(H14A,H14B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C),
 C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C),
 C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_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
Co1 Co 0.59378(2) 0.69772(2) 0.36629(2) 0.01400(7) Uani 1 1 d . . . . .
Ni1 Ni 0.40085(2) 0.63587(2) 0.38649(2) 0.01379(7) Uani 1 1 d . . . . .
P2 P 0.48881(3) 0.84193(2) 0.35933(2) 0.01511(8) Uani 1 1 d . . . . .
P1 P 0.45944(3) 0.64247(3) 0.32332(2) 0.01721(9) Uani 1 1 d . . . . .
C22 C 0.37219(12) 0.49748(10) 0.41973(4) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.46448(11) 0.76005(10) 0.39897(4) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.48596(12) 0.76449(10) 0.31713(4) 0.0159(3) Uani 1 1 d . . . . .
C23 C 0.29871(12) 0.56844(10) 0.43591(4) 0.0177(3) Uani 1 1 d . . . . .
C21 C 0.34815(13) 0.48837(10) 0.37781(4) 0.0186(3) Uani 1 1 d . . . . .
C20 C 0.25760(13) 0.55432(11) 0.36810(4) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.50792(13) 0.80525(10) 0.27435(4) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.66817(13) 0.60425(11) 0.40643(4) 0.0200(3) Uani 1 1 d . . . . .
H11 H 0.614055 0.578366 0.427106 0.024 Uiso 1 1 calc R U . . .
C19 C 0.22831(12) 0.60463(11) 0.40372(5) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.46063(13) 0.80645(10) 0.44125(4) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.33570(14) 0.83069(12) 0.45111(5) 0.0239(3) Uani 1 1 d . . . . .
H8A H 0.305698 0.875128 0.430766 0.036 Uiso 1 1 calc R U . . .
H8B H 0.331534 0.860779 0.477796 0.036 Uiso 1 1 calc R U . . .
H8C H 0.290101 0.771625 0.451048 0.036 Uiso 1 1 calc R U . . .
C10 C 0.50981(13) 0.73881(11) 0.47349(4) 0.0224(3) Uani 1 1 d . . . . .
H10A H 0.475331 0.675021 0.470597 0.034 Uiso 1 1 calc R U . . .
H10B H 0.492645 0.764353 0.500369 0.034 Uiso 1 1 calc R U . . .
H10C H 0.592820 0.733915 0.470070 0.034 Uiso 1 1 calc R U . . .
C15 C 0.75304(13) 0.72922(12) 0.34022(5) 0.0242(3) Uani 1 1 d . . . . .
H15 H 0.748203 0.772598 0.316233 0.029 Uiso 1 1 calc R U . . .
C27 C 0.45456(13) 0.43736(11) 0.44341(5) 0.0225(3) Uani 1 1 d . . . . .
H27A H 0.519682 0.420089 0.426284 0.034 Uiso 1 1 calc R U . . .
H27B H 0.416129 0.378795 0.452646 0.034 Uiso 1 1 calc R U . . .
H27C H 0.481737 0.473882 0.466800 0.034 Uiso 1 1 calc R U . . .
C12 C 0.65819(13) 0.56015(11) 0.36843(5) 0.0210(3) Uani 1 1 d . . . . .
H12 H 0.598679 0.508676 0.367100 0.025 Uiso 1 1 calc R U . . .
C9 C 0.52815(15) 0.90154(11) 0.44390(5) 0.0244(3) Uani 1 1 d . . . . .
H9A H 0.607449 0.890465 0.435570 0.037 Uiso 1 1 calc R U . . .
H9B H 0.526812 0.925185 0.471747 0.037 Uiso 1 1 calc R U . . .
H9C H 0.493049 0.949322 0.426068 0.037 Uiso 1 1 calc R U . . .
C5 C 0.57803(14) 0.89861(11) 0.27456(5) 0.0229(3) Uani 1 1 d . . . . .
H5A H 0.539565 0.946548 0.291431 0.034 Uiso 1 1 calc R U . . .
H5B H 0.584823 0.923106 0.246942 0.034 Uiso 1 1 calc R U . . .
H5C H 0.654414 0.885727 0.285434 0.034 Uiso 1 1 calc R U . . .
C26 C 0.39512(16) 0.41399(12) 0.34976(5) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.417761 0.444501 0.324345 0.042 Uiso 1 1 calc R U . . .
H26B H 0.336471 0.365348 0.344424 0.042 Uiso 1 1 calc R U . . .
H26C H 0.461904 0.383378 0.362155 0.042 Uiso 1 1 calc R U . . .
C13 C 0.75509(14) 0.54749(12) 0.33882(5) 0.0279(3) Uani 1 1 d . . . . .
H13A H 0.723533 0.527247 0.312437 0.033 Uiso 1 1 calc R U . . .
H13B H 0.806324 0.495838 0.348542 0.033 Uiso 1 1 calc R U . . .
C16 C 0.74619(13) 0.77693(12) 0.37677(5) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.737195 0.848149 0.374415 0.030 Uiso 1 1 calc R U . . .
C28 C 0.27662(14) 0.58426(12) 0.48012(5) 0.0250(3) Uani 1 1 d . . . . .
H28A H 0.346567 0.571058 0.495421 0.038 Uiso 1 1 calc R U . . .
H28B H 0.215699 0.541013 0.489175 0.038 Uiso 1 1 calc R U . . .
H28C H 0.253212 0.651025 0.484563 0.038 Uiso 1 1 calc R U . . .
C18 C 0.78170(14) 0.63752(12) 0.42377(5) 0.0270(3) Uani 1 1 d . . . . .
H18A H 0.844206 0.598755 0.411924 0.032 Uiso 1 1 calc R U . . .
H18B H 0.781874 0.626710 0.453294 0.032 Uiso 1 1 calc R U . . .
C14 C 0.82461(14) 0.63966(13) 0.33311(5) 0.0306(4) Uani 1 1 d . . . . .
H14A H 0.889926 0.639449 0.352100 0.037 Uiso 1 1 calc R U . . .
H14B H 0.855745 0.641230 0.305339 0.037 Uiso 1 1 calc R U . . .
C4 C 0.56719(14) 0.73179(11) 0.24690(5) 0.0246(3) Uani 1 1 d . . . . .
H4A H 0.642447 0.715855 0.258039 0.037 Uiso 1 1 calc R U . . .
H4B H 0.576451 0.759161 0.219854 0.037 Uiso 1 1 calc R U . . .
H4C H 0.520536 0.673447 0.245271 0.037 Uiso 1 1 calc R U . . .
C3 C 0.38933(14) 0.82814(13) 0.25653(5) 0.0265(3) Uani 1 1 d . . . . .
H3A H 0.343279 0.769365 0.255673 0.040 Uiso 1 1 calc R U . . .
H3B H 0.398305 0.853560 0.229144 0.040 Uiso 1 1 calc R U . . .
H3C H 0.350998 0.876053 0.273453 0.040 Uiso 1 1 calc R U . . .
C25 C 0.19554(15) 0.56109(13) 0.32847(5) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.173817 0.628015 0.323440 0.048 Uiso 1 1 calc R U . . .
H25B H 0.126698 0.521025 0.329412 0.048 Uiso 1 1 calc R U . . .
H25C H 0.245656 0.538624 0.306735 0.048 Uiso 1 1 calc R U . . .
C17 C 0.80387(13) 0.74395(12) 0.41525(5) 0.0284(4) Uani 1 1 d . . . . .
H17A H 0.775205 0.782753 0.438144 0.034 Uiso 1 1 calc R U . . .
H17B H 0.887259 0.754854 0.413003 0.034 Uiso 1 1 calc R U . . .
C24 C 0.12611(14) 0.66915(13) 0.40813(6) 0.0319(4) Uani 1 1 d . . . . .
H24A H 0.130619 0.703466 0.433902 0.048 Uiso 1 1 calc R U . . .
H24B H 0.056158 0.630445 0.407440 0.048 Uiso 1 1 calc R U . . .
H24C H 0.124893 0.715640 0.385932 0.048 Uiso 1 1 calc R U . . .


_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
Co1 Ni1 2.5065(3) . ?
Co1 P2 2.3645(4) . ?
Co1 P1 2.2560(4) . ?
Co1 C6 2.0527(14) . ?
Co1 C1 2.2605(14) . ?
Co1 C11 2.0543(14) . ?
Co1 C15 2.0998(15) . ?
Co1 C12 2.0590(15) . ?
Co1 C16 2.1248(16) . ?
Ni1 P1 2.2051(4) . ?
Ni1 C22 2.2444(14) . ?
Ni1 C6 1.9269(14) . ?
Ni1 C23 2.2342(14) . ?
Ni1 C21 2.1630(14) . ?
Ni1 C20 2.1137(14) . ?
Ni1 C19 2.1422(15) . ?
P2 C6 1.7625(14) . ?
P2 C1 1.7663(14) . ?
P1 C1 1.7388(15) . ?
C22 C23 1.415(2) . ?
C22 C21 1.4232(19) . ?
C22 C27 1.498(2) . ?
C6 C7 1.5439(19) . ?
C1 C2 1.5484(19) . ?
C23 C19 1.439(2) . ?
C23 C28 1.504(2) . ?
C21 C20 1.438(2) . ?
C21 C26 1.496(2) . ?
C20 C19 1.415(2) . ?
C20 C25 1.504(2) . ?
C2 C5 1.537(2) . ?
C2 C4 1.534(2) . ?
C2 C3 1.541(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.406(2) . ?
C11 C18 1.519(2) . ?
C19 C24 1.502(2) . ?
C7 C8 1.535(2) . ?
C7 C10 1.5358(19) . ?
C7 C9 1.544(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.384(2) . ?
C15 C14 1.520(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.510(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.514(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.530(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
P2 Co1 Ni1 81.379(12) . . ?
P1 Co1 Ni1 54.858(12) . . ?
P1 Co1 P2 82.305(14) . . ?
P1 Co1 C1 45.29(4) . . ?
C6 Co1 Ni1 48.76(4) . . ?
C6 Co1 P2 46.37(4) . . ?
C6 Co1 P1 87.94(4) . . ?
C6 Co1 C1 78.20(5) . . ?
C6 Co1 C11 103.77(6) . . ?
C6 Co1 C15 141.49(6) . . ?
C6 Co1 C12 130.13(6) . . ?
C6 Co1 C16 108.21(6) . . ?
C1 Co1 Ni1 80.30(4) . . ?
C1 Co1 P2 44.83(4) . . ?
C11 Co1 Ni1 89.47(4) . . ?
C11 Co1 P2 145.17(4) . . ?
C11 Co1 P1 119.21(5) . . ?
C11 Co1 C1 164.50(6) . . ?
C11 Co1 C15 91.32(6) . . ?
C11 Co1 C12 39.97(6) . . ?
C11 Co1 C16 82.38(6) . . ?
C15 Co1 Ni1 168.65(5) . . ?
C15 Co1 P2 104.08(5) . . ?
C15 Co1 P1 115.43(5) . . ?
C15 Co1 C1 96.46(6) . . ?
C15 Co1 C16 38.24(7) . . ?
C12 Co1 Ni1 90.04(5) . . ?
C12 Co1 P2 169.41(5) . . ?
C12 Co1 P1 87.69(5) . . ?
C12 Co1 C1 127.69(6) . . ?
C12 Co1 C15 83.33(6) . . ?
C12 Co1 C16 99.79(6) . . ?
C16 Co1 Ni1 152.87(5) . . ?
C16 Co1 P2 90.63(5) . . ?
C16 Co1 P1 149.84(5) . . ?
C16 Co1 C1 111.88(6) . . ?
P1 Ni1 Co1 56.784(12) . . ?
P1 Ni1 C22 123.25(4) . . ?
P1 Ni1 C23 151.63(4) . . ?
C22 Ni1 Co1 124.09(4) . . ?
C6 Ni1 Co1 53.23(4) . . ?
C6 Ni1 P1 92.66(4) . . ?
C6 Ni1 C22 136.25(6) . . ?
C6 Ni1 C23 115.22(6) . . ?
C6 Ni1 C21 171.96(6) . . ?
C6 Ni1 C20 148.20(6) . . ?
C6 Ni1 C19 119.26(6) . . ?
C23 Ni1 Co1 145.25(4) . . ?
C23 Ni1 C22 36.83(5) . . ?
C21 Ni1 Co1 123.17(4) . . ?
C21 Ni1 P1 90.10(4) . . ?
C21 Ni1 C22 37.62(5) . . ?
C21 Ni1 C23 63.02(5) . . ?
C20 Ni1 Co1 145.20(4) . . ?
C20 Ni1 P1 89.71(4) . . ?
C20 Ni1 C22 64.04(5) . . ?
C20 Ni1 C23 64.02(5) . . ?
C20 Ni1 C21 39.28(6) . . ?
C20 Ni1 C19 38.83(6) . . ?
C19 Ni1 Co1 171.60(4) . . ?
C19 Ni1 P1 123.68(4) . . ?
C19 Ni1 C22 63.52(5) . . ?
C19 Ni1 C23 38.31(5) . . ?
C19 Ni1 C21 64.80(6) . . ?
C6 P2 Co1 57.46(5) . . ?
C6 P2 C1 101.10(7) . . ?
C1 P2 Co1 64.46(5) . . ?
Ni1 P1 Co1 68.358(13) . . ?
C1 P1 Co1 67.49(5) . . ?
C1 P1 Ni1 102.02(5) . . ?
C23 C22 Ni1 71.19(8) . . ?
C23 C22 C21 108.19(13) . . ?
C23 C22 C27 125.59(13) . . ?
C21 C22 Ni1 68.09(8) . . ?
C21 C22 C27 126.07(13) . . ?
C27 C22 Ni1 129.83(10) . . ?
Ni1 C6 Co1 78.00(5) . . ?
P2 C6 Co1 76.17(5) . . ?
P2 C6 Ni1 118.85(7) . . ?
C7 C6 Co1 132.64(10) . . ?
C7 C6 Ni1 123.98(10) . . ?
C7 C6 P2 114.26(10) . . ?
P2 C1 Co1 70.70(5) . . ?
P1 C1 Co1 67.22(5) . . ?
P1 C1 P2 120.41(8) . . ?
C2 C1 Co1 135.90(10) . . ?
C2 C1 P2 119.89(10) . . ?
C2 C1 P1 119.70(10) . . ?
C22 C23 Ni1 71.98(8) . . ?
C22 C23 C19 108.13(13) . . ?
C22 C23 C28 125.16(13) . . ?
C19 C23 Ni1 67.38(8) . . ?
C19 C23 C28 124.94(14) . . ?
C28 C23 Ni1 138.12(11) . . ?
C22 C21 Ni1 74.29(8) . . ?
C22 C21 C20 107.89(13) . . ?
C22 C21 C26 126.56(14) . . ?
C20 C21 Ni1 68.51(8) . . ?
C20 C21 C26 124.98(14) . . ?
C26 C21 Ni1 129.42(11) . . ?
C21 C20 Ni1 72.21(8) . . ?
C21 C20 C25 126.23(15) . . ?
C19 C20 Ni1 71.67(8) . . ?
C19 C20 C21 107.91(12) . . ?
C19 C20 C25 125.52(15) . . ?
C25 C20 Ni1 126.94(10) . . ?
C5 C2 C1 113.22(12) . . ?
C5 C2 C3 107.89(13) . . ?
C4 C2 C1 111.95(12) . . ?
C4 C2 C5 108.97(12) . . ?
C4 C2 C3 108.50(13) . . ?
C3 C2 C1 106.10(12) . . ?
Co1 C11 H11 113.8 . . ?
C12 C11 Co1 70.19(8) . . ?
C12 C11 H11 113.8 . . ?
C12 C11 C18 122.99(14) . . ?
C18 C11 Co1 114.97(10) . . ?
C18 C11 H11 113.8 . . ?
C23 C19 Ni1 74.31(8) . . ?
C23 C19 C24 126.35(15) . . ?
C20 C19 Ni1 69.50(8) . . ?
C20 C19 C23 107.87(13) . . ?
C20 C19 C24 124.73(14) . . ?
C24 C19 Ni1 130.86(11) . . ?
C6 C7 C9 113.29(12) . . ?
C8 C7 C6 108.23(12) . . ?
C8 C7 C10 110.08(12) . . ?
C8 C7 C9 106.65(12) . . ?
C10 C7 C6 111.35(11) . . ?
C10 C7 C9 107.12(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Co1 C15 H15 113.8 . . ?
C16 C15 Co1 71.86(9) . . ?
C16 C15 H15 113.8 . . ?
C16 C15 C14 124.15(15) . . ?
C14 C15 Co1 112.40(11) . . ?
C14 C15 H15 113.8 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Co1 C12 H12 114.2 . . ?
C11 C12 Co1 69.83(9) . . ?
C11 C12 H12 114.2 . . ?
C11 C12 C13 124.83(14) . . ?
C13 C12 Co1 111.15(10) . . ?
C13 C12 H12 114.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.42(13) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
Co1 C16 H16 114.4 . . ?
C15 C16 Co1 69.90(9) . . ?
C15 C16 H16 114.4 . . ?
C15 C16 C17 124.47(15) . . ?
C17 C16 Co1 110.75(11) . . ?
C17 C16 H16 114.4 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C18 H18A 109.2 . . ?
C11 C18 H18B 109.2 . . ?
C11 C18 C17 111.93(13) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C15 C14 C13 112.07(13) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C17 C18 111.94(13) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 P2 C6 Ni1 -67.67(7) . . . . ?
Co1 P2 C6 C7 130.86(11) . . . . ?
Co1 P2 C1 P1 47.07(7) . . . . ?
Co1 P2 C1 C2 -132.56(12) . . . . ?
Co1 P1 C1 P2 -48.55(7) . . . . ?
Co1 P1 C1 C2 131.08(12) . . . . ?
Co1 C6 C7 C8 -173.88(11) . . . . ?
Co1 C6 C7 C10 -52.76(18) . . . . ?
Co1 C6 C7 C9 68.07(17) . . . . ?
Co1 C1 C2 C5 -68.31(18) . . . . ?
Co1 C1 C2 C4 55.35(18) . . . . ?
Co1 C1 C2 C3 173.54(12) . . . . ?
Co1 C11 C12 C13 102.28(15) . . . . ?
Co1 C11 C18 C17 13.26(17) . . . . ?
Co1 C15 C16 C17 101.91(15) . . . . ?
Co1 C15 C14 C13 11.23(18) . . . . ?
Co1 C12 C13 C14 32.51(17) . . . . ?
Co1 C16 C17 C18 30.59(17) . . . . ?
Ni1 P1 C1 Co1 60.24(3) . . . . ?
Ni1 P1 C1 P2 11.69(9) . . . . ?
Ni1 P1 C1 C2 -168.68(10) . . . . ?
Ni1 C22 C23 C19 57.85(10) . . . . ?
Ni1 C22 C23 C28 -136.76(15) . . . . ?
Ni1 C22 C21 C20 -60.62(10) . . . . ?
Ni1 C22 C21 C26 127.79(16) . . . . ?
Ni1 C6 C7 C8 -67.63(14) . . . . ?
Ni1 C6 C7 C10 53.49(16) . . . . ?
Ni1 C6 C7 C9 174.32(10) . . . . ?
Ni1 C23 C19 C20 61.78(10) . . . . ?
Ni1 C23 C19 C24 -129.56(16) . . . . ?
Ni1 C21 C20 C19 -63.21(10) . . . . ?
Ni1 C21 C20 C25 123.19(15) . . . . ?
Ni1 C20 C19 C23 -64.92(10) . . . . ?
Ni1 C20 C19 C24 126.20(15) . . . . ?
P2 C6 C7 C8 92.75(12) . . . . ?
P2 C6 C7 C10 -146.12(11) . . . . ?
P2 C6 C7 C9 -25.29(15) . . . . ?
P2 C1 C2 C5 24.29(17) . . . . ?
P2 C1 C2 C4 147.95(11) . . . . ?
P2 C1 C2 C3 -93.86(13) . . . . ?
P1 C1 C2 C5 -155.34(11) . . . . ?
P1 C1 C2 C4 -31.68(16) . . . . ?
P1 C1 C2 C3 86.51(14) . . . . ?
C22 C23 C19 Ni1 -60.72(10) . . . . ?
C22 C23 C19 C20 1.06(16) . . . . ?
C22 C23 C19 C24 169.72(14) . . . . ?
C22 C21 C20 Ni1 64.36(10) . . . . ?
C22 C21 C20 C19 1.15(16) . . . . ?
C22 C21 C20 C25 -172.45(14) . . . . ?
C6 P2 C1 Co1 -45.47(5) . . . . ?
C6 P2 C1 P1 1.60(10) . . . . ?
C6 P2 C1 C2 -178.02(11) . . . . ?
C1 P2 C6 Co1 49.73(6) . . . . ?
C1 P2 C6 Ni1 -17.94(9) . . . . ?
C1 P2 C6 C7 -179.41(10) . . . . ?
C23 C22 C21 Ni1 60.13(10) . . . . ?
C23 C22 C21 C20 -0.49(16) . . . . ?
C23 C22 C21 C26 -172.08(14) . . . . ?
C21 C22 C23 Ni1 -58.20(10) . . . . ?
C21 C22 C23 C19 -0.35(16) . . . . ?
C21 C22 C23 C28 165.04(14) . . . . ?
C21 C20 C19 Ni1 63.56(10) . . . . ?
C21 C20 C19 C23 -1.36(16) . . . . ?
C21 C20 C19 C24 -170.24(14) . . . . ?
C11 C12 C13 C14 -47.0(2) . . . . ?
C11 C18 C17 C16 -28.6(2) . . . . ?
C15 C16 C17 C18 -48.7(2) . . . . ?
C27 C22 C23 Ni1 126.04(14) . . . . ?
C27 C22 C23 C19 -176.11(13) . . . . ?
C27 C22 C23 C28 -10.7(2) . . . . ?
C27 C22 C21 Ni1 -124.14(14) . . . . ?
C27 C22 C21 C20 175.24(13) . . . . ?
C27 C22 C21 C26 3.7(2) . . . . ?
C12 C11 C18 C17 95.02(18) . . . . ?
C12 C13 C14 C15 -28.4(2) . . . . ?
C26 C21 C20 Ni1 -123.89(14) . . . . ?
C26 C21 C20 C19 172.91(14) . . . . ?
C26 C21 C20 C25 -0.7(2) . . . . ?
C16 C15 C14 C13 93.9(2) . . . . ?
C28 C23 C19 Ni1 133.85(14) . . . . ?
C28 C23 C19 C20 -164.37(14) . . . . ?
C28 C23 C19 C24 4.3(2) . . . . ?
C18 C11 C12 Co1 -107.52(14) . . . . ?
C18 C11 C12 C13 -5.2(2) . . . . ?
C14 C15 C16 Co1 -105.21(15) . . . . ?
C14 C15 C16 C17 -3.3(2) . . . . ?
C25 C20 C19 Ni1 -122.78(15) . . . . ?
C25 C20 C19 C23 172.30(13) . . . . ?
C25 C20 C19 C24 3.4(2) . . . . ?

_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 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2m
_database_code_depnum_ccdc_archive 'CCDC 2054752'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Regensburg University
Germany
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H57 Co Mg N2'
_chemical_formula_sum            'C41 H57 Co Mg N2'
_chemical_formula_weight         661.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C160 H212 Co4 Mg4 N12 '
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.06340(10)
_cell_length_b                   13.9493(2)
_cell_length_c                   27.4651(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.341(2)
_cell_angle_gamma                90
_cell_volume                     3469.46(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11311
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.6630
_cell_measurement_theta_min      4.5020
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.610
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -7 -11 0.0453
0 8 10 0.0455
5 3 -8 0.1649
-5 -4 6 0.1171
0 2 -17 0.0650
0 -2 17 0.0518
4 -5 7 0.0861
-5 5 -6 0.0770
-2 8 -4 0.0597
2 5 -14 0.1047
2 -8 3 0.0576
1 4 15 0.0441
0 -5 -14 0.0479

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.105
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
1.0003 -6.9894 -11.0418 -0.1959 -0.6784 0.7086
0.0009 7.9907 10.0479 0.2370 0.8386 -0.5813
5.0063 3.0095 -7.9816 0.1643 0.5802 0.8005
-5.0062 -4.0073 5.9757 -0.1672 -0.7013 -0.6997
0.0065 2.0234 -16.9850 0.7555 -0.2134 0.5860
-0.0065 -2.0234 16.9850 -0.7555 0.2134 -0.5860
3.9968 -5.0137 6.9669 -0.8965 0.1799 0.3286
-4.9976 5.0129 -5.9668 0.9296 -0.2623 -0.4817
-1.9954 8.0102 -3.9494 0.8745 0.3266 -0.2873
2.0080 5.0199 -13.9675 0.7335 0.2930 0.6273
1.9957 -8.0089 2.9496 -0.8388 -0.3483 0.3249
0.9977 3.9816 15.0221 -0.3074 0.7404 -0.5501
0.0019 -4.9839 -14.0287 0.1286 -0.6923 0.6540

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20055
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.675
_diffrn_reflns_theta_min         3.221
_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 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -15.00   1.00   16.34    --  -41.08 -37.00 -30.00  102
  2  ω    -20.00  83.00   1.00   16.34    --   41.08 -99.00-180.00  103
  3  ω     32.00  77.00   1.00   65.36    --  106.98 -45.00   0.00   45
  4  ω     29.00  69.00   1.00   65.36    --  106.98 -30.00 150.00   40
  5  ω     29.00  69.00   1.00   65.36    --  106.98 -30.00-180.00   40
  6  ω     23.00 109.00   1.00   65.36    --  106.98 -94.00 120.00   86
  7  ω     23.00 109.00   1.00   65.36    --  106.98 -94.00   0.00   86
  8  ω     73.00 158.00   1.00   65.36    --  106.98  77.00  90.00   85
  9  ω     73.00 158.00   1.00   65.36    --  106.98 125.00  30.00   85
 10  ω   -115.00 -11.00   1.00   16.34    --  -41.08 -57.00-180.00  104
 11  ω   -115.00 -11.00   1.00   16.34    --  -41.08 -57.00  90.00  104
 12  ω     46.00 158.00   1.00   65.36    --  106.98  15.00 -90.00  112
 13  ω     79.00 119.00   1.00   65.36    --  106.98  45.00 -30.00   40
;
_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      -0.0687576000
_diffrn_orient_matrix_UB_12      0.0744785000
_diffrn_orient_matrix_UB_13      -0.0356343000
_diffrn_orient_matrix_UB_21      0.1041259000
_diffrn_orient_matrix_UB_22      0.0774749000
_diffrn_orient_matrix_UB_23      0.0218353000
_diffrn_orient_matrix_UB_31      0.1154846000
_diffrn_orient_matrix_UB_32      -0.0255971000
_diffrn_orient_matrix_UB_33      -0.0375061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6286
_reflns_number_total             6739
_reflns_odcompleteness_completeness 99.00
_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 1.171.40.14a (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)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.056
_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)+(0.0393P)²+1.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39), C34(H34), C26(H26), C30(H30), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C41(H41a,H41b), C12(H12a,H12b), C29(H29a,H29b), C40(H40a,
 H40b), C36(H36a,H36b), C33(H33a,H33b), C32(H32a,H32b), C14(H14a,H14b),
 C22(H22a,H22b), C24(H24a,H24b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C15(H15a,H15b,H15c), C13(H13a,H13b,H13c),
 C23(H23a,H23b,H23c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.74576(2) 0.51978(2) 0.38820(2) 0.01381(7) Uani 1 1 d . . . . .
Mg1 Mg 0.69756(5) 0.69468(3) 0.36634(2) 0.01438(10) Uani 1 1 d . . . . .
N2 N 0.65838(13) 0.76490(8) 0.29969(4) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.71657(13) 0.82123(8) 0.40390(4) 0.0170(2) Uani 1 1 d . . . . .
C3 C 0.71929(15) 0.85053(10) 0.29375(5) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.66335(17) 0.83446(10) 0.45208(5) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.79114(16) 0.90361(10) 0.33154(5) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.857193 0.949961 0.321565 0.022 Uiso 1 1 calc R . . . .
C1 C 0.77658(15) 0.89605(10) 0.38205(5) 0.0177(3) Uani 1 1 d . . . . .
C39 C 0.60254(16) 0.50027(10) 0.44273(5) 0.0180(3) Uani 1 1 d . . . . .
H39 H 0.652548 0.493797 0.474873 0.022 Uiso 1 1 calc R . . . .
C34 C 0.61214(16) 0.42165(10) 0.35224(5) 0.0202(3) Uani 1 1 d . . . . .
H34 H 0.661583 0.383374 0.327817 0.024 Uiso 1 1 calc R . . . .
C38 C 0.58891(15) 0.59717(10) 0.42722(5) 0.0170(3) Uani 1 1 d . . . . .
C16 C 0.57925(17) 0.72215(10) 0.25841(5) 0.0210(3) Uani 1 1 d . . . . .
C35 C 0.57191(16) 0.51528(10) 0.33669(5) 0.0184(3) Uani 1 1 d . . . . .
C26 C 0.89021(16) 0.50231(11) 0.33536(5) 0.0195(3) Uani 1 1 d . . . . .
H26 H 0.842242 0.496978 0.302848 0.023 Uiso 1 1 calc R . . . .
C7 C 0.52072(17) 0.87321(10) 0.45629(6) 0.0220(3) Uani 1 1 d . . . . .
C27 C 0.90438(15) 0.59952(11) 0.35180(5) 0.0187(3) Uani 1 1 d . . . . .
C30 C 0.91537(16) 0.51272(10) 0.44079(5) 0.0198(3) Uani 1 1 d . . . . .
H30 H 0.883718 0.526603 0.473746 0.024 Uiso 1 1 calc R . . . .
C21 C 0.65471(19) 0.66615(11) 0.22487(5) 0.0255(3) Uani 1 1 d . . . . .
C31 C 0.87727(17) 0.41986(11) 0.42446(5) 0.0215(3) Uani 1 1 d . . . . .
H31 H 0.826273 0.380610 0.448126 0.026 Uiso 1 1 calc R . . . .
C37 C 0.45056(16) 0.62659(10) 0.39710(6) 0.0202(3) Uani 1 1 d . . . . .
C28 C 1.03718(16) 0.62981(11) 0.38386(6) 0.0222(3) Uani 1 1 d . . . . .
H28A H 1.023579 0.695220 0.394795 0.027 Uiso 1 1 calc R . . . .
H28B H 1.125347 0.627852 0.365016 0.027 Uiso 1 1 calc R . . . .
C41 C 0.52386(18) 0.36402(11) 0.38723(6) 0.0247(3) Uani 1 1 d . . . . .
H41A H 0.579673 0.307544 0.397251 0.030 Uiso 1 1 calc R . . . .
H41B H 0.432845 0.342803 0.370813 0.030 Uiso 1 1 calc R . . . .
C12 C 0.43587(18) 0.91036(11) 0.41155(6) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.456778 0.868984 0.384293 0.031 Uiso 1 1 calc R . . . .
H12B H 0.472964 0.973693 0.404104 0.031 Uiso 1 1 calc R . . . .
C4 C 0.82824(19) 0.98153(10) 0.41223(6) 0.0243(3) Uani 1 1 d . . . . .
H4A H 0.744152 1.014790 0.424051 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.883594 1.024058 0.392435 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.889705 0.959899 0.439337 0.036 Uiso 1 1 calc GR . . . .
C29 C 1.05743(16) 0.56347(11) 0.42834(6) 0.0230(3) Uani 1 1 d . . . . .
H29A H 1.132138 0.515889 0.421818 0.028 Uiso 1 1 calc R . . . .
H29B H 1.092494 0.600988 0.456205 0.028 Uiso 1 1 calc R . . . .
C11 C 0.74525(18) 0.80366(10) 0.49377(5) 0.0230(3) Uani 1 1 d . . . . .
C40 C 0.48706(17) 0.42252(11) 0.43250(6) 0.0227(3) Uani 1 1 d . . . . .
H40A H 0.390649 0.451909 0.427455 0.027 Uiso 1 1 calc R . . . .
H40B H 0.483300 0.380193 0.460447 0.027 Uiso 1 1 calc R . . . .
C8 C 0.46160(19) 0.87829(11) 0.50220(6) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.367443 0.903455 0.505321 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5406(2) 0.84648(11) 0.54336(6) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.499365 0.849780 0.573761 0.036 Uiso 1 1 calc R . . . .
C17 C 0.42544(18) 0.73450(12) 0.25344(6) 0.0260(3) Uani 1 1 d . . . . .
C36 C 0.42811(15) 0.56258(11) 0.35160(6) 0.0206(3) Uani 1 1 d . . . . .
H36A H 0.356371 0.513135 0.358188 0.025 Uiso 1 1 calc R . . . .
H36B H 0.388552 0.601152 0.324729 0.025 Uiso 1 1 calc R . . . .
C33 C 1.00704(17) 0.42547(11) 0.34535(6) 0.0245(3) Uani 1 1 d . . . . .
H33A H 1.102289 0.455645 0.351738 0.029 Uiso 1 1 calc R . . . .
H33B H 1.014229 0.384924 0.316850 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6807(2) 0.80995(11) 0.53894(6) 0.0276(3) Uani 1 1 d . . . . .
H10 H 0.733461 0.789010 0.566689 0.033 Uiso 1 1 calc R . . . .
C5 C 0.70829(18) 0.89911(11) 0.24454(6) 0.0256(3) Uani 1 1 d . . . . .
H5A H 0.734841 0.854468 0.219777 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.774191 0.952987 0.244514 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.608856 0.920728 0.238076 0.038 Uiso 1 1 calc GR . . . .
C32 C 0.96764(19) 0.36395(12) 0.38931(6) 0.0279(3) Uani 1 1 d . . . . .
H32A H 0.912235 0.308164 0.378036 0.033 Uiso 1 1 calc R . . . .
H32B H 1.057677 0.341735 0.405971 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5722(2) 0.61767(13) 0.18860(6) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.620252 0.578981 0.166687 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8994(2) 0.76387(13) 0.49118(6) 0.0317(4) Uani 1 1 d . . . . .
H14A H 0.924805 0.759926 0.457279 0.038 Uiso 1 1 calc R . . . .
H14B H 0.900842 0.699314 0.504317 0.038 Uiso 1 1 calc R . . . .
C22 C 0.34784(18) 0.80097(13) 0.28735(7) 0.0322(4) Uani 1 1 d . . . . .
H22A H 0.387944 0.864894 0.283614 0.039 Uiso 1 1 calc R . . . .
H22B H 0.371049 0.780758 0.320578 0.039 Uiso 1 1 calc R . . . .
C15 C 1.0162(2) 0.82372(13) 0.51894(7) 0.0379(4) Uani 1 1 d . . . . .
H15A H 1.018748 0.886935 0.505187 0.057 Uiso 1 1 calc GR . . . .
H15B H 1.111064 0.793949 0.516486 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.992070 0.827879 0.552587 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.8216(2) 0.65856(13) 0.22610(6) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.862631 0.713351 0.243675 0.036 Uiso 1 1 calc R . . . .
H24B H 0.850602 0.601450 0.244222 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3491(2) 0.68463(14) 0.21620(7) 0.0362(4) Uani 1 1 d . . . . .
H18 H 0.247074 0.691182 0.212638 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4212(2) 0.62612(15) 0.18472(6) 0.0411(5) Uani 1 1 d . . . . .
H19 H 0.367812 0.592224 0.160766 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2693(2) 0.91686(16) 0.41531(8) 0.0439(5) Uani 1 1 d . . . . .
H13A H 0.225212 0.934315 0.384192 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.246099 0.964509 0.439020 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.231488 0.855843 0.425084 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.1812(2) 0.80666(19) 0.28019(8) 0.0496(5) Uani 1 1 d . . . . .
H23A H 0.156158 0.829107 0.247863 0.074 Uiso 1 1 calc GR . . . .
H23B H 0.142726 0.850244 0.303567 0.074 Uiso 1 1 calc GR . . . .
H23C H 0.139257 0.744221 0.284624 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.8883(2) 0.6543(2) 0.17696(7) 0.0524(6) Uani 1 1 d . . . . .
H25A H 0.854843 0.708147 0.157737 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.858713 0.595949 0.160809 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.994003 0.656109 0.180923 0.079 Uiso 1 1 calc GR . . . .
H38 H 0.6248(19) 0.6438(13) 0.4485(6) 0.021(4) Uiso 1 1 d . . . . .
H35 H 0.604(2) 0.5344(13) 0.3047(7) 0.022(4) Uiso 1 1 d . . . . .
H27 H 0.878(2) 0.6477(14) 0.3263(7) 0.027(5) Uiso 1 1 d . . . . .
H37A H 0.459(2) 0.6959(14) 0.3866(7) 0.027(5) Uiso 1 1 d . . . . .
H37B H 0.365(2) 0.6236(13) 0.4168(7) 0.025(4) Uiso 1 1 d . . . . .


_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
Co1 Mg1 2.5459(5) . ?
Co1 C39 2.0398(14) . ?
Co1 C34 2.0539(14) . ?
Co1 C38 2.1117(14) . ?
Co1 C35 2.0751(14) . ?
Co1 C26 2.0085(15) . ?
Co1 C27 2.1025(14) . ?
Co1 C30 2.0682(14) . ?
Co1 C31 2.0636(14) . ?
Mg1 N2 2.0937(12) . ?
Mg1 N1 2.0483(12) . ?
Mg1 H27 2.109(18) . ?
Mg1 H37A 2.254(18) . ?
N2 C3 1.3288(19) . ?
N2 C16 1.4453(18) . ?
N1 C6 1.4388(18) . ?
N1 C1 1.3311(19) . ?
C3 C2 1.412(2) . ?
C3 C5 1.511(2) . ?
C6 C7 1.410(2) . ?
C6 C11 1.406(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.403(2) . ?
C1 C4 1.5155(19) . ?
C39 H39 0.9800 . ?
C39 C38 1.421(2) . ?
C39 C40 1.525(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.417(2) . ?
C34 C41 1.508(2) . ?
C38 C37 1.530(2) . ?
C38 H38 0.925(18) . ?
C16 C21 1.406(2) . ?
C16 C17 1.406(2) . ?
C35 C36 1.532(2) . ?
C35 H35 0.974(19) . ?
C26 H26 0.9800 . ?
C26 C27 1.433(2) . ?
C26 C33 1.524(2) . ?
C7 C12 1.514(2) . ?
C7 C8 1.392(2) . ?
C27 C28 1.522(2) . ?
C27 H27 0.994(19) . ?
C30 H30 0.9800 . ?
C30 C31 1.409(2) . ?
C30 C29 1.520(2) . ?
C21 C20 1.396(2) . ?
C21 C24 1.515(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.509(2) . ?
C37 C36 1.543(2) . ?
C37 H37A 1.013(19) . ?
C37 H37B 0.966(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.537(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.535(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.520(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C11 C10 1.396(2) . ?
C11 C14 1.507(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C17 C22 1.508(3) . ?
C17 C18 1.397(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.535(2) . ?
C10 H10 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.502(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C39 Co1 Mg1 101.12(4) . . ?
C39 Co1 C34 83.32(6) . . ?
C39 Co1 C38 39.99(5) . . ?
C39 Co1 C35 90.47(6) . . ?
C39 Co1 C27 152.58(6) . . ?
C39 Co1 C30 87.60(6) . . ?
C39 Co1 C31 85.86(6) . . ?
C34 Co1 Mg1 115.67(4) . . ?
C34 Co1 C38 100.88(6) . . ?
C34 Co1 C35 40.14(6) . . ?
C34 Co1 C27 121.68(6) . . ?
C34 Co1 C30 135.31(6) . . ?
C34 Co1 C31 95.71(6) . . ?
C38 Co1 Mg1 61.13(4) . . ?
C35 Co1 Mg1 75.53(4) . . ?
C35 Co1 C38 81.57(6) . . ?
C35 Co1 C27 101.93(6) . . ?
C26 Co1 Mg1 93.24(4) . . ?
C26 Co1 C39 165.32(6) . . ?
C26 Co1 C34 87.74(6) . . ?
C26 Co1 C38 154.27(6) . . ?
C26 Co1 C35 90.17(6) . . ?
C26 Co1 C27 40.73(6) . . ?
C26 Co1 C30 90.63(6) . . ?
C26 Co1 C31 83.46(6) . . ?
C27 Co1 Mg1 59.67(4) . . ?
C27 Co1 C38 117.29(6) . . ?
C30 Co1 Mg1 109.01(4) . . ?
C30 Co1 C38 99.59(6) . . ?
C30 Co1 C35 175.34(6) . . ?
C30 Co1 C27 81.61(6) . . ?
C31 Co1 Mg1 148.34(5) . . ?
C31 Co1 C38 119.20(6) . . ?
C31 Co1 C35 135.73(6) . . ?
C31 Co1 C27 101.19(6) . . ?
C31 Co1 C30 39.88(6) . . ?
Co1 Mg1 H27 72.3(5) . . ?
Co1 Mg1 H37A 96.1(5) . . ?
N2 Mg1 Co1 132.52(4) . . ?
N2 Mg1 H27 78.3(5) . . ?
N2 Mg1 H37A 94.7(5) . . ?
N1 Mg1 Co1 134.19(4) . . ?
N1 Mg1 N2 92.58(5) . . ?
N1 Mg1 H27 118.6(5) . . ?
N1 Mg1 H37A 86.0(5) . . ?
H27 Mg1 H37A 154.3(7) . . ?
C3 N2 Mg1 118.13(9) . . ?
C3 N2 C16 118.03(12) . . ?
C16 N2 Mg1 123.63(9) . . ?
C6 N1 Mg1 123.32(9) . . ?
C1 N1 Mg1 118.44(10) . . ?
C1 N1 C6 118.20(11) . . ?
N2 C3 C2 124.23(13) . . ?
N2 C3 C5 120.02(13) . . ?
C2 C3 C5 115.70(13) . . ?
C7 C6 N1 117.86(13) . . ?
C11 C6 N1 121.60(14) . . ?
C11 C6 C7 120.38(14) . . ?
C3 C2 H2 115.5 . . ?
C1 C2 C3 128.92(13) . . ?
C1 C2 H2 115.5 . . ?
N1 C1 C2 124.15(13) . . ?
N1 C1 C4 119.55(13) . . ?
C2 C1 C4 116.25(13) . . ?
Co1 C39 H39 112.9 . . ?
C38 C39 Co1 72.73(8) . . ?
C38 C39 H39 112.9 . . ?
C38 C39 C40 124.79(13) . . ?
C40 C39 Co1 114.34(10) . . ?
C40 C39 H39 112.9 . . ?
Co1 C34 H34 114.5 . . ?
C35 C34 Co1 70.74(8) . . ?
C35 C34 H34 114.5 . . ?
C35 C34 C41 123.15(14) . . ?
C41 C34 Co1 111.51(10) . . ?
C41 C34 H34 114.5 . . ?
Co1 C38 H38 117.0(11) . . ?
C39 C38 Co1 67.28(8) . . ?
C39 C38 C37 118.46(13) . . ?
C39 C38 H38 117.0(11) . . ?
C37 C38 Co1 114.62(10) . . ?
C37 C38 H38 114.4(11) . . ?
C21 C16 N2 120.26(13) . . ?
C17 C16 N2 118.95(14) . . ?
C17 C16 C21 120.75(14) . . ?
Co1 C35 H35 111.0(11) . . ?
C34 C35 Co1 69.12(8) . . ?
C34 C35 C36 121.86(13) . . ?
C34 C35 H35 116.1(11) . . ?
C36 C35 Co1 115.82(10) . . ?
C36 C35 H35 114.4(11) . . ?
Co1 C26 H26 112.9 . . ?
C27 C26 Co1 73.16(8) . . ?
C27 C26 H26 112.9 . . ?
C27 C26 C33 123.79(13) . . ?
C33 C26 Co1 115.09(10) . . ?
C33 C26 H26 112.9 . . ?
C6 C7 C12 120.11(14) . . ?
C8 C7 C6 118.80(14) . . ?
C8 C7 C12 121.08(15) . . ?
Co1 C27 H27 122.8(11) . . ?
C26 C27 Co1 66.11(8) . . ?
C26 C27 C28 120.24(13) . . ?
C26 C27 H27 113.7(11) . . ?
C28 C27 Co1 114.32(10) . . ?
C28 C27 H27 112.6(11) . . ?
Co1 C30 H30 113.5 . . ?
C31 C30 Co1 69.88(8) . . ?
C31 C30 H30 113.5 . . ?
C31 C30 C29 123.72(14) . . ?
C29 C30 Co1 115.65(10) . . ?
C29 C30 H30 113.5 . . ?
C16 C21 C24 122.41(14) . . ?
C20 C21 C16 118.41(16) . . ?
C20 C21 C24 119.17(16) . . ?
Co1 C31 H31 114.8 . . ?
C30 C31 Co1 70.24(8) . . ?
C30 C31 H31 114.8 . . ?
C30 C31 C32 123.13(14) . . ?
C32 C31 Co1 111.00(10) . . ?
C32 C31 H31 114.8 . . ?
C38 C37 C36 111.16(12) . . ?
C38 C37 H37A 109.9(10) . . ?
C38 C37 H37B 110.2(11) . . ?
C36 C37 H37A 109.3(11) . . ?
C36 C37 H37B 110.3(11) . . ?
H37A C37 H37B 105.9(15) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.00(12) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C34 C41 H41A 109.3 . . ?
C34 C41 H41B 109.3 . . ?
C34 C41 C40 111.80(12) . . ?
H41A C41 H41B 107.9 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C7 C12 H12A 108.3 . . ?
C7 C12 H12B 108.3 . . ?
C7 C12 C13 115.98(15) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
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 . . ?
C30 C29 C28 112.60(12) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C6 C11 C14 122.25(14) . . ?
C10 C11 C6 118.56(15) . . ?
C10 C11 C14 119.19(14) . . ?
C39 C40 C41 110.91(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.15(16) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.60(15) . . ?
C10 C9 H9 120.2 . . ?
C16 C17 C22 120.06(14) . . ?
C18 C17 C16 118.03(17) . . ?
C18 C17 C22 121.91(16) . . ?
C35 C36 C37 112.36(12) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 C32 110.64(12) . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.50(15) . . ?
C9 C10 H10 119.3 . . ?
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 . . ?
C31 C32 C33 111.36(13) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.14(18) . . ?
C19 C20 H20 119.4 . . ?
C11 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
C11 C14 C15 113.57(14) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C17 C22 H22A 108.3 . . ?
C17 C22 H22B 108.3 . . ?
C17 C22 C23 116.04(16) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
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 . . ?
C21 C24 H24A 108.5 . . ?
C21 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C21 114.89(15) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.47(17) . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.04(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
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 . . ?
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 . . ?
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 . . ?

_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.726
