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#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566986
loop_
_publ_author_name
'Parr, Joseph M.'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Magnesium-stabilised transition metal formyl complexes: structures,
 bonding, and ethenediolate formation.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1039/d2sc02063g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C70 H99 Co Mg2 N4 O2, 2(C7 H8)'
_chemical_formula_sum            'C84 H115 Co Mg2 N4 O2'
_chemical_formula_weight         1320.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.375(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9878(4)
_cell_length_b                   13.5935(8)
_cell_length_c                   41.687(3)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.2730
_cell_measurement_theta_min      4.2540
_cell_volume                     7919.7(8)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            27095
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.718
_diffrn_reflns_theta_min         3.420
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15158
_refine_ls_number_restraints     362
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+10.3103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8175
_reflns_number_total             15158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3f
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_original_cell_volume        7919.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566986
_shelx_shelxl_version_number     2018/3
_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. 
;
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'
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 0.19838(6) 0.28026(8) 0.71795(2) 0.0476(3) Uani 1 1 d . . . . .
Mg1 Mg 0.20758(11) 0.43328(13) 0.62004(4) 0.0375(4) Uani 1 1 d . . . . .
Mg2 Mg 0.38913(11) 0.25939(13) 0.63754(4) 0.0404(4) Uani 1 1 d . . . . .
H1 H 0.305(3) 0.352(4) 0.6220(12) 0.043(14) Uiso 1 1 d . . . . .
N1 N 0.2019(3) 0.5797(3) 0.63061(10) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.1936(3) 0.6456(4) 0.60697(13) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.1716(4) 0.6229(4) 0.57503(13) 0.0437(13) Uani 1 1 d . . . . .
H2A H 0.180191 0.675283 0.560350 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1387(3) 0.5347(4) 0.56105(13) 0.0406(12) Uani 1 1 d . . . . .
N3 N 0.1410(3) 0.4481(3) 0.57587(10) 0.0384(10) Uani 1 1 d . . . . .
C4 C 0.2049(5) 0.7542(4) 0.61451(15) 0.0546(15) Uani 1 1 d . . . . .
H4A H 0.142303 0.782380 0.618986 0.082 Uiso 1 1 calc R U . . .
H4B H 0.231158 0.788047 0.596078 0.082 Uiso 1 1 calc R U . . .
H4C H 0.248422 0.762474 0.633341 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0960(5) 0.5428(5) 0.52723(15) 0.0616(17) Uani 1 1 d . . . . .
H5A H 0.111359 0.483455 0.515123 0.092 Uiso 1 1 calc R U . . .
H5B H 0.122586 0.600534 0.516704 0.092 Uiso 1 1 calc R U . . .
H5C H 0.026380 0.549656 0.527944 0.092 Uiso 1 1 calc R U . . .
C6 C 0.2009(3) 0.6131(4) 0.66310(12) 0.0374(11) Uani 1 1 d . . . . .
C7 C 0.1123(3) 0.6436(4) 0.67613(13) 0.0421(12) Uani 1 1 d . . . . .
C8 C 0.1129(4) 0.6701(5) 0.70775(13) 0.0493(14) Uani 1 1 d . . . . .
H8A H 0.054411 0.689582 0.716635 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1952(4) 0.6699(5) 0.72740(14) 0.0514(14) Uani 1 1 d . . . . .
H9A H 0.193102 0.689586 0.749227 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2808(4) 0.6403(5) 0.71463(14) 0.0512(14) Uani 1 1 d . . . . .
H10A H 0.337471 0.639174 0.728011 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2851(3) 0.6125(4) 0.68283(13) 0.0423(13) Uani 1 1 d . . . . .
C12 C 0.0191(4) 0.6447(5) 0.65578(14) 0.0478(14) Uani 1 1 d . . . . .
H12A H 0.034965 0.637128 0.632742 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0428(4) 0.5577(6) 0.66501(19) 0.072(2) Uani 1 1 d . . . . .
H13A H -0.008293 0.496261 0.661366 0.108 Uiso 1 1 calc R U . . .
H13B H -0.102548 0.558218 0.651869 0.108 Uiso 1 1 calc R U . . .
H13C H -0.057415 0.562751 0.687747 0.108 Uiso 1 1 calc R U . . .
C14 C -0.0350(5) 0.7412(6) 0.65938(18) 0.073(2) Uani 1 1 d . . . . .
H14A H -0.055689 0.747458 0.681472 0.109 Uiso 1 1 calc R U . . .
H14B H -0.091207 0.741886 0.644528 0.109 Uiso 1 1 calc R U . . .
H14C H 0.006997 0.796424 0.654467 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3804(4) 0.5840(5) 0.66949(14) 0.0531(15) Uani 1 1 d . . . . .
H15A H 0.366817 0.546427 0.649188 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4365(5) 0.6739(7) 0.6611(3) 0.111(4) Uani 1 1 d . . . . .
H16A H 0.451483 0.712015 0.680639 0.167 Uiso 1 1 calc R U . . .
H16B H 0.398560 0.714367 0.645868 0.167 Uiso 1 1 calc R U . . .
H16C H 0.496072 0.653987 0.651388 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4394(5) 0.5191(6) 0.6917(2) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.491485 0.489544 0.680016 0.129 Uiso 1 1 calc R U . . .
H17B H 0.398907 0.466899 0.700081 0.129 Uiso 1 1 calc R U . . .
H17C H 0.466268 0.558349 0.709647 0.129 Uiso 1 1 calc R U . . .
C18 C 0.0980(3) 0.3647(4) 0.55915(12) 0.0390(12) Uani 1 1 d . . . . .
C19 C 0.1553(3) 0.3050(4) 0.53983(13) 0.0421(12) Uani 1 1 d . . . . .
C20 C 0.1116(4) 0.2272(5) 0.52339(14) 0.0553(15) Uani 1 1 d . . . . .
H20A H 0.148947 0.187410 0.509944 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0163(4) 0.2057(5) 0.52591(16) 0.0616(17) Uani 1 1 d . . . . .
H21A H -0.012115 0.152412 0.514266 0.074 Uiso 1 1 calc R U . . .
C22 C -0.0376(4) 0.2633(5) 0.54574(16) 0.0568(16) Uani 1 1 d . . . . .
H22A H -0.103060 0.247390 0.548043 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0008(3) 0.3434(4) 0.56236(13) 0.0437(13) Uani 1 1 d . . . . .
C24 C 0.2618(4) 0.3248(5) 0.53632(14) 0.0519(15) Uani 1 1 d . . . . .
H24A H 0.281835 0.376628 0.552237 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2825(5) 0.3623(8) 0.5034(2) 0.108(4) Uani 1 1 d . . . . .
H25A H 0.351861 0.366205 0.501132 0.162 Uiso 1 1 calc R U . . .
H25B H 0.254306 0.427823 0.500345 0.162 Uiso 1 1 calc R U . . .
H25C H 0.254781 0.317302 0.487127 0.162 Uiso 1 1 calc R U . . .
C26 C 0.3211(4) 0.2334(5) 0.54360(18) 0.0691(19) Uani 1 1 d . . . . .
H26A H 0.304406 0.182270 0.527789 0.104 Uiso 1 1 calc R U . . .
H26B H 0.307988 0.209563 0.565163 0.104 Uiso 1 1 calc R U . . .
H26C H 0.389202 0.249499 0.542568 0.104 Uiso 1 1 calc R U . . .
C27 C -0.0618(4) 0.4031(5) 0.58410(15) 0.0508(14) Uani 1 1 d . . . . .
H27A H -0.022297 0.458760 0.593066 0.061 Uiso 1 1 calc R U . . .
C28 C -0.0948(4) 0.3421(5) 0.61230(16) 0.0644(18) Uani 1 1 d . . . . .
H28A H -0.126862 0.282464 0.604204 0.097 Uiso 1 1 calc R U . . .
H28B H -0.139427 0.380868 0.624678 0.097 Uiso 1 1 calc R U . . .
H28C H -0.039241 0.323860 0.626125 0.097 Uiso 1 1 calc R U . . .
C29 C -0.1488(5) 0.4478(6) 0.56545(18) 0.080(2) Uani 1 1 d . . . . .
H29A H -0.126668 0.490796 0.548419 0.120 Uiso 1 1 calc R U . . .
H29B H -0.187038 0.486117 0.580165 0.120 Uiso 1 1 calc R U . . .
H29C H -0.188142 0.394828 0.555912 0.120 Uiso 1 1 calc R U . . .
N31 N 0.3844(3) 0.1124(3) 0.62741(11) 0.0442(11) Uani 1 1 d . . . . .
C31 C 0.4384(4) 0.0711(4) 0.60517(15) 0.0489(14) Uani 1 1 d . . . . .
C32 C 0.5138(4) 0.1219(4) 0.59078(15) 0.0513(14) Uani 1 1 d . . . . .
H32A H 0.539741 0.089452 0.572920 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5565(3) 0.2128(5) 0.59875(14) 0.0455(13) Uani 1 1 d . . . . .
N33 N 0.5210(3) 0.2786(3) 0.61840(10) 0.0392(10) Uani 1 1 d . . . . .
C34 C 0.4211(5) -0.0326(5) 0.5939(2) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.373920 -0.063923 0.607374 0.109 Uiso 1 1 calc R U . . .
H34B H 0.481230 -0.069631 0.595600 0.109 Uiso 1 1 calc R U . . .
H34C H 0.396869 -0.032003 0.571551 0.109 Uiso 1 1 calc R U . . .
C35 C 0.6507(4) 0.2316(5) 0.58306(17) 0.0627(18) Uani 1 1 d . . . . .
H35A H 0.657629 0.302200 0.578963 0.094 Uiso 1 1 calc R U . . .
H35B H 0.651756 0.195604 0.562707 0.094 Uiso 1 1 calc R U . . .
H35C H 0.703683 0.209174 0.597357 0.094 Uiso 1 1 calc R U . . .
C36 C 0.3293(4) 0.0463(4) 0.64629(14) 0.0456(13) Uani 1 1 d . . . . .
C37 C 0.3754(4) -0.0025(4) 0.67254(15) 0.0511(14) Uani 1 1 d . . . . .
C38 C 0.3238(5) -0.0716(5) 0.68937(16) 0.0579(16) Uani 1 1 d . . . . .
H38A H 0.355240 -0.108551 0.706014 0.070 Uiso 1 1 calc R U . . .
C39 C 0.2271(5) -0.0874(5) 0.68227(16) 0.0574(16) Uani 1 1 d . . . . .
H39A H 0.192794 -0.135152 0.693799 0.069 Uiso 1 1 calc R U . . .
C40 C 0.1821(4) -0.0335(4) 0.65854(16) 0.0553(16) Uani 1 1 d . . . . .
H40A H 0.115160 -0.041782 0.654639 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2310(4) 0.0337(4) 0.63972(15) 0.0497(14) Uani 1 1 d . . . . .
C42 C 0.4805(4) 0.0185(5) 0.68197(18) 0.0672(19) Uani 1 1 d . . . . .
H42A H 0.498676 0.080526 0.670860 0.081 Uiso 1 1 calc R U . . .
C43 C 0.4962(6) 0.0347(9) 0.7164(2) 0.124(4) Uani 1 1 d . . . . .
H43A H 0.483718 -0.026431 0.727978 0.186 Uiso 1 1 calc R U . . .
H43B H 0.452842 0.086242 0.723465 0.186 Uiso 1 1 calc R U . . .
H43C H 0.562605 0.055139 0.720903 0.186 Uiso 1 1 calc R U . . .
C44 C 0.5457(6) -0.0614(9) 0.6708(3) 0.145(5) Uani 1 1 d . . . . .
H44A H 0.611822 -0.037439 0.671649 0.218 Uiso 1 1 calc R U . . .
H44B H 0.526909 -0.079902 0.648752 0.218 Uiso 1 1 calc R U . . .
H44C H 0.540787 -0.118842 0.684874 0.218 Uiso 1 1 calc R U . . .
C45 C 0.1790(4) 0.0882(5) 0.61270(16) 0.0559(16) Uani 1 1 d . . . . .
H45A H 0.221678 0.142350 0.605654 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1574(6) 0.0220(7) 0.58390(19) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.216018 -0.011961 0.578095 0.138 Uiso 1 1 calc R U . . .
H46B H 0.133415 0.061945 0.565720 0.138 Uiso 1 1 calc R U . . .
H46C H 0.108909 -0.026581 0.589316 0.138 Uiso 1 1 calc R U . . .
C47 C 0.0855(5) 0.1352(6) 0.6234(2) 0.080(2) Uani 1 1 d . . . . .
H47A H 0.039012 0.083385 0.627742 0.121 Uiso 1 1 calc R U . . .
H47B H 0.059390 0.178315 0.606373 0.121 Uiso 1 1 calc R U . . .
H47C H 0.098480 0.173781 0.642970 0.121 Uiso 1 1 calc R U . . .
C48 C 0.5759(3) 0.3649(4) 0.62575(13) 0.0422(13) Uani 1 1 d . . . . .
C49 C 0.5685(3) 0.4487(4) 0.60605(14) 0.0449(13) Uani 1 1 d . . . . .
C50 C 0.6226(4) 0.5311(5) 0.61454(15) 0.0515(14) Uani 1 1 d . . . . .
H50A H 0.618369 0.587850 0.601258 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6817(4) 0.5327(5) 0.64150(16) 0.0563(16) Uani 1 1 d . . . . .
H51A H 0.718153 0.589915 0.646710 0.068 Uiso 1 1 calc R U . . .
C52 C 0.6881(4) 0.4511(5) 0.66107(16) 0.0588(17) Uani 1 1 d . . . . .
H52A H 0.729461 0.452764 0.679733 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6355(4) 0.3662(5) 0.65414(14) 0.0483(14) Uani 1 1 d . . . . .
C54 C 0.5042(4) 0.4497(5) 0.57566(15) 0.0524(15) Uani 1 1 d . . . . .
H54A H 0.469749 0.385359 0.574005 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5622(5) 0.4630(7) 0.54551(17) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.518636 0.464482 0.526489 0.133 Uiso 1 1 calc R U . . .
H55B H 0.607037 0.408056 0.543744 0.133 Uiso 1 1 calc R U . . .
H55C H 0.597940 0.524942 0.547038 0.133 Uiso 1 1 calc R U . . .
C56 C 0.4299(4) 0.5322(5) 0.57648(17) 0.0641(18) Uani 1 1 d . . . . .
H56A H 0.462509 0.596066 0.577079 0.096 Uiso 1 1 calc R U . . .
H56B H 0.392214 0.525019 0.595637 0.096 Uiso 1 1 calc R U . . .
H56C H 0.387374 0.528483 0.557231 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6418(4) 0.2797(5) 0.67683(15) 0.0601(17) Uani 1 1 d . . . . .
H57A H 0.590681 0.232227 0.669617 0.072 Uiso 1 1 calc R U . . .
C58 C 0.6242(6) 0.3052(7) 0.71123(18) 0.097(3) Uani 1 1 d . . . . .
H58A H 0.623647 0.244818 0.724078 0.146 Uiso 1 1 calc R U . . .
H58B H 0.562372 0.338560 0.712393 0.146 Uiso 1 1 calc R U . . .
H58C H 0.675204 0.348726 0.719605 0.146 Uiso 1 1 calc R U . . .
C59 C 0.7374(7) 0.2257(7) 0.6750(2) 0.103(3) Uani 1 1 d . . . . .
H59A H 0.789763 0.270522 0.681362 0.154 Uiso 1 1 calc R U . . .
H59B H 0.745628 0.202958 0.653010 0.154 Uiso 1 1 calc R U . . .
H59C H 0.738185 0.169051 0.689585 0.154 Uiso 1 1 calc R U . . .
C60 C 0.1705(4) 0.3325(6) 0.68371(17) 0.0673(19) Uani 1 1 d . . . . .
O60 O 0.1505(3) 0.3700(4) 0.65762(10) 0.0596(12) Uani 1 1 d . . . . .
C61 C 0.3204(6) 0.2594(6) 0.70728(18) 0.080(2) Uani 1 1 d . . . . .
H61A H 0.358687 0.234652 0.724818 0.096 Uiso 1 1 calc R U . . .
O61 O 0.3672(3) 0.2693(3) 0.68244(10) 0.0594(11) Uani 1 1 d . . . . .
C62 C 0.0749(4) 0.3026(5) 0.74435(15) 0.0549(16) Uani 1 1 d . . . . .
C63 C 0.1571(4) 0.3311(5) 0.76367(14) 0.0529(15) Uani 1 1 d . . . . .
C64 C 0.2156(4) 0.2468(5) 0.76724(14) 0.0527(15) Uani 1 1 d . . . . .
C65 C 0.1709(4) 0.1656(4) 0.75083(13) 0.0465(13) Uani 1 1 d . . . . .
C66 C 0.0838(4) 0.2017(5) 0.73621(14) 0.0503(14) Uani 1 1 d . . . . .
C67 C -0.0074(5) 0.3694(6) 0.73515(19) 0.075(2) Uani 1 1 d . . . . .
H67A H 0.016656 0.435962 0.731381 0.112 Uiso 1 1 calc R U . . .
H67B H -0.052405 0.371061 0.752552 0.112 Uiso 1 1 calc R U . . .
H67C H -0.040186 0.344804 0.715524 0.112 Uiso 1 1 calc R U . . .
C68 C 0.1753(6) 0.4308(5) 0.77872(19) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.244105 0.444538 0.779527 0.118 Uiso 1 1 calc R U . . .
H68B H 0.151803 0.431206 0.800543 0.118 Uiso 1 1 calc R U . . .
H68C H 0.141686 0.481384 0.765840 0.118 Uiso 1 1 calc R U . . .
C69 C 0.3079(5) 0.2395(6) 0.78734(17) 0.077(2) Uani 1 1 d . . . . .
H69A H 0.344053 0.181764 0.780639 0.116 Uiso 1 1 calc R U . . .
H69B H 0.293328 0.232973 0.810028 0.116 Uiso 1 1 calc R U . . .
H69C H 0.346178 0.298927 0.784357 0.116 Uiso 1 1 calc R U . . .
C70 C 0.2066(5) 0.0622(5) 0.75127(17) 0.0654(18) Uani 1 1 d . . . . .
H70A H 0.178856 0.026676 0.732653 0.098 Uiso 1 1 calc R U . . .
H70B H 0.187805 0.029742 0.771037 0.098 Uiso 1 1 calc R U . . .
H70C H 0.276479 0.062163 0.750402 0.098 Uiso 1 1 calc R U . . .
C71 C 0.0144(4) 0.1400(6) 0.71691(17) 0.0683(19) Uani 1 1 d . . . . .
H71A H -0.018279 0.180840 0.700463 0.102 Uiso 1 1 calc R U . . .
H71B H -0.032862 0.112104 0.731042 0.102 Uiso 1 1 calc R U . . .
H71C H 0.048725 0.086688 0.706546 0.102 Uiso 1 1 calc R U . . .
C80 C 0.4806(12) 0.7842(13) 0.5204(4) 0.124(6) Uani 0.527(3) 1 d D U P A 1
H80A H 0.485700 0.774644 0.543749 0.185 Uiso 0.527(3) 1 calc R U P A 1
H80B H 0.536133 0.821477 0.513553 0.185 Uiso 0.527(3) 1 calc R U P A 1
H80C H 0.478661 0.720079 0.509716 0.185 Uiso 0.527(3) 1 calc R U P A 1
C81 C 0.3889(6) 0.8413(8) 0.5115(3) 0.094(4) Uani 0.527(3) 1 d DG U P A 1
C82 C 0.3030(7) 0.8066(8) 0.5227(3) 0.091(4) Uani 0.527(3) 1 d DG U P A 1
H82A H 0.302072 0.748498 0.535379 0.109 Uiso 0.527(3) 1 calc R U P A 1
C83 C 0.2183(6) 0.8569(10) 0.5154(3) 0.091(4) Uani 0.527(3) 1 d G U P A 1
H83A H 0.159602 0.833201 0.523074 0.109 Uiso 0.527(3) 1 calc R U P A 1
C84 C 0.2197(7) 0.9419(9) 0.4969(3) 0.094(5) Uani 0.527(3) 1 d G U P A 1
H84A H 0.161822 0.976337 0.491931 0.113 Uiso 0.527(3) 1 calc R U P A 1
C85 C 0.3056(9) 0.9767(8) 0.4857(3) 0.101(4) Uani 0.527(3) 1 d G U P A 1
H85A H 0.306512 1.034772 0.473094 0.121 Uiso 0.527(3) 1 calc R U P A 1
C86 C 0.3902(7) 0.9263(9) 0.4930(3) 0.083(4) Uani 0.527(3) 1 d DG U P A 1
H86A H 0.448983 0.950071 0.485398 0.099 Uiso 0.527(3) 1 calc R U P A 1
C80' C 0.189(2) 0.976(3) 0.4912(10) 0.108(9) Uiso 0.261(3) 1 d D U P B 2
H80D H 0.154488 0.989497 0.510823 0.162 Uiso 0.261(3) 1 calc R U P B 2
H80E H 0.145240 0.943711 0.475463 0.162 Uiso 0.261(3) 1 calc R U P B 2
H80F H 0.211512 1.037978 0.482319 0.162 Uiso 0.261(3) 1 calc R U P B 2
C81' C 0.2732(15) 0.9092(17) 0.4992(6) 0.091(6) Uiso 0.261(3) 1 d DG U P B 2
C82' C 0.3629(17) 0.9339(18) 0.4885(6) 0.083(6) Uiso 0.261(3) 1 d DG U P B 2
H82B H 0.370950 0.992134 0.476333 0.099 Uiso 0.261(3) 1 calc R U P B 2
C83' C 0.4410(14) 0.873(2) 0.4957(7) 0.087(6) Uiso 0.261(3) 1 d G U P B 2
H83B H 0.502307 0.890138 0.488420 0.105 Uiso 0.261(3) 1 calc R U P B 2
C84' C 0.4292(17) 0.788(2) 0.5135(7) 0.113(7) Uiso 0.261(3) 1 d G U P B 2
H84B H 0.482542 0.746613 0.518421 0.136 Uiso 0.261(3) 1 calc R U P B 2
C85' C 0.339(2) 0.7634(18) 0.5242(7) 0.096(8) Uiso 0.261(3) 1 d G U P B 2
H85B H 0.331420 0.705084 0.536334 0.115 Uiso 0.261(3) 1 calc R U P B 2
C86' C 0.2614(16) 0.8239(19) 0.5170(7) 0.088(7) Uiso 0.261(3) 1 d DG U P B 2
H86B H 0.200062 0.807078 0.524246 0.106 Uiso 0.261(3) 1 calc R U P B 2
C80" C 0.230(2) 0.984(3) 0.4877(11) 0.098(7) Uiso 0.212(3) 1 d D U P C 3
H80G H 0.164167 0.962464 0.489812 0.146 Uiso 0.212(3) 1 calc R U P C 3
H80H H 0.243088 1.041264 0.501559 0.146 Uiso 0.212(3) 1 calc R U P C 3
H80I H 0.240547 1.001995 0.465343 0.146 Uiso 0.212(3) 1 calc R U P C 3
C81" C 0.2982(17) 0.9008(19) 0.4977(7) 0.094(7) Uiso 0.212(3) 1 d DG U P C 3
C82" C 0.3964(18) 0.916(2) 0.4966(9) 0.084(7) Uiso 0.212(3) 1 d DG U P C 3
H82C H 0.420458 0.976992 0.489737 0.101 Uiso 0.212(3) 1 calc R U P C 3
C83" C 0.4592(16) 0.840(3) 0.5056(10) 0.103(7) Uiso 0.212(3) 1 d G U P C 3
H83C H 0.526321 0.850347 0.504839 0.123 Uiso 0.212(3) 1 calc R U P C 3
C84" C 0.424(2) 0.750(2) 0.5157(8) 0.119(9) Uiso 0.212(3) 1 d G U P C 3
H84C H 0.466964 0.698920 0.521809 0.143 Uiso 0.212(3) 1 calc R U P C 3
C85" C 0.326(2) 0.7356(19) 0.5168(8) 0.091(9) Uiso 0.212(3) 1 d G U P C 3
H85C H 0.301744 0.674136 0.523676 0.109 Uiso 0.212(3) 1 calc R U P C 3
C86" C 0.2630(17) 0.811(2) 0.5078(7) 0.086(7) Uiso 0.212(3) 1 d DG U P C 3
H86C H 0.195879 0.800780 0.508573 0.103 Uiso 0.212(3) 1 calc R U P C 3
C90 C 0.9309(11) 0.7476(13) 0.5654(4) 0.111(5) Uani 0.551(3) 1 d D U P D 1
H90A H 0.930672 0.758236 0.542113 0.167 Uiso 0.551(3) 1 calc R U P D 1
H90B H 0.913993 0.679122 0.569755 0.167 Uiso 0.551(3) 1 calc R U P D 1
H90C H 0.994774 0.761692 0.574795 0.167 Uiso 0.551(3) 1 calc R U P D 1
C91 C 0.8607(7) 0.8135(9) 0.5795(3) 0.094(4) Uani 0.551(3) 1 d DG U P D 1
C92 C 0.7714(9) 0.7778(10) 0.5873(3) 0.108(5) Uani 0.551(3) 1 d DG U P D 1
H92A H 0.755020 0.711203 0.582951 0.130 Uiso 0.551(3) 1 calc R U P D 1
C93 C 0.7061(8) 0.8397(14) 0.6014(4) 0.130(6) Uani 0.551(3) 1 d G U P D 1
H93A H 0.645107 0.815331 0.606723 0.156 Uiso 0.551(3) 1 calc R U P D 1
C94 C 0.7301(11) 0.9372(13) 0.6078(4) 0.150(8) Uani 0.551(3) 1 d G U P D 1
H94A H 0.685477 0.979467 0.617436 0.180 Uiso 0.551(3) 1 calc R U P D 1
C95 C 0.8194(12) 0.9728(9) 0.6000(5) 0.155(7) Uani 0.551(3) 1 d G U P D 1
H95A H 0.835760 1.039475 0.604378 0.186 Uiso 0.551(3) 1 calc R U P D 1
C96 C 0.8847(9) 0.9110(10) 0.5859(4) 0.121(5) Uani 0.551(3) 1 d DG U P D 1
H96A H 0.945674 0.935348 0.580606 0.146 Uiso 0.551(3) 1 calc R U P D 1
C90' C 0.783(2) 1.002(2) 0.6098(9) 0.167(9) Uiso 0.332(3) 1 d D U P E 2
H90D H 0.719803 1.018454 0.600315 0.251 Uiso 0.332(3) 1 calc R U P E 2
H90E H 0.827865 1.055645 0.605579 0.251 Uiso 0.332(3) 1 calc R U P E 2
H90F H 0.778805 0.993267 0.632995 0.251 Uiso 0.332(3) 1 calc R U P E 2
C91' C 0.8175(15) 0.9106(13) 0.5954(5) 0.130(7) Uiso 0.332(3) 1 d DG U P E 2
C92' C 0.9053(15) 0.9103(14) 0.5809(6) 0.128(7) Uiso 0.332(3) 1 d DG U P E 2
H92B H 0.942048 0.968960 0.580201 0.153 Uiso 0.332(3) 1 calc R U P E 2
C93' C 0.9394(13) 0.8241(17) 0.5676(6) 0.097(6) Uiso 0.332(3) 1 d G U P E 2
H93B H 0.999445 0.823872 0.557713 0.116 Uiso 0.332(3) 1 calc R U P E 2
C94' C 0.8857(16) 0.7382(14) 0.5687(6) 0.108(7) Uiso 0.332(3) 1 d G U P E 2
H94B H 0.909039 0.679292 0.559541 0.130 Uiso 0.332(3) 1 calc R U P E 2
C95' C 0.7979(16) 0.7385(13) 0.5831(6) 0.108(8) Uiso 0.332(3) 1 d G U P E 2
H95B H 0.761235 0.679799 0.583857 0.130 Uiso 0.332(3) 1 calc R U P E 2
C96' C 0.7638(13) 0.8247(16) 0.5965(6) 0.113(7) Uiso 0.332(3) 1 d DG U P E 2
H96B H 0.703837 0.824886 0.606345 0.136 Uiso 0.332(3) 1 calc R U P E 2
C90" C 0.977(4) 0.896(5) 0.5634(18) 0.126(14) Uiso 0.118(3) 1 d D U P F 3
H90G H 0.991375 0.964781 0.568315 0.189 Uiso 0.118(3) 1 calc R U P F 3
H90H H 1.021912 0.853469 0.575912 0.189 Uiso 0.118(3) 1 calc R U P F 3
H90I H 0.984440 0.883706 0.540481 0.189 Uiso 0.118(3) 1 calc R U P F 3
C91" C 0.879(3) 0.873(4) 0.5719(11) 0.103(8) Uiso 0.118(3) 1 d DG U P F 3
C92" C 0.843(4) 0.779(4) 0.5671(14) 0.095(9) Uiso 0.118(3) 1 d DG U P F 3
H92C H 0.881672 0.728946 0.558358 0.114 Uiso 0.118(3) 1 calc R U P F 3
C93" C 0.749(4) 0.757(5) 0.5749(16) 0.111(10) Uiso 0.118(3) 1 d G U P F 3
H93C H 0.724649 0.692625 0.571643 0.133 Uiso 0.118(3) 1 calc R U P F 3
C94" C 0.692(4) 0.830(6) 0.5877(16) 0.127(11) Uiso 0.118(3) 1 d G U P F 3
H94C H 0.628520 0.815093 0.593053 0.153 Uiso 0.118(3) 1 calc R U P F 3
C95" C 0.728(4) 0.924(5) 0.5925(18) 0.139(9) Uiso 0.118(3) 1 d G U P F 3
H95C H 0.689413 0.973885 0.601177 0.166 Uiso 0.118(3) 1 calc R U P F 3
C96" C 0.822(4) 0.946(4) 0.5846(16) 0.135(8) Uiso 0.118(3) 1 d DG U P F 3
H96C H 0.846437 1.010208 0.587892 0.162 Uiso 0.118(3) 1 calc R U P F 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C60 Co1 C61 92.7(3) . . ?
C60 Co1 C66 112.5(3) . . ?
C61 Co1 C66 139.0(3) . . ?
C60 Co1 C62 102.9(3) . . ?
C61 Co1 C62 162.8(3) . . ?
C66 Co1 C62 39.5(2) . . ?
C60 Co1 C64 164.3(3) . . ?
C61 Co1 C64 97.8(3) . . ?
C66 Co1 C64 66.1(2) . . ?
C62 Co1 C64 65.5(2) . . ?
C60 Co1 C65 147.6(3) . . ?
C61 Co1 C65 104.0(3) . . ?
C66 Co1 C65 39.5(2) . . ?
C62 Co1 C65 66.1(2) . . ?
C64 Co1 C65 39.5(2) . . ?
C60 Co1 C63 125.4(3) . . ?
C61 Co1 C63 124.5(3) . . ?
C66 Co1 C63 66.4(2) . . ?
C62 Co1 C63 39.4(2) . . ?
C64 Co1 C63 38.9(2) . . ?
C65 Co1 C63 66.2(2) . . ?
O60 Mg1 N3 124.90(18) . . ?
O60 Mg1 N1 103.4(2) . . ?
N3 Mg1 N1 94.50(19) . . ?
O60 Mg1 Mg2 81.72(13) . . ?
N3 Mg1 Mg2 123.47(14) . . ?
N1 Mg1 Mg2 130.07(13) . . ?
O61 Mg2 N31 105.4(2) . . ?
O61 Mg2 N33 123.57(19) . . ?
N31 Mg2 N33 93.75(19) . . ?
O61 Mg2 Mg1 90.69(14) . . ?
N31 Mg2 Mg1 126.63(13) . . ?
N33 Mg2 Mg1 119.01(14) . . ?
C1 N1 C6 118.9(5) . . ?
C1 N1 Mg1 119.9(4) . . ?
C6 N1 Mg1 121.1(3) . . ?
N1 C1 C2 124.6(5) . . ?
N1 C1 C4 119.7(5) . . ?
C2 C1 C4 115.6(5) . . ?
C1 C2 C3 130.1(5) . . ?
N3 C3 C2 124.3(5) . . ?
N3 C3 C5 119.9(5) . . ?
C2 C3 C5 115.8(5) . . ?
C3 N3 C18 117.9(4) . . ?
C3 N3 Mg1 120.5(4) . . ?
C18 N3 Mg1 121.5(3) . . ?
C11 C6 N1 120.8(4) . . ?
C11 C6 C7 119.7(5) . . ?
N1 C6 C7 119.5(4) . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C12 120.4(5) . . ?
C6 C7 C12 121.6(5) . . ?
C7 C8 C9 122.9(5) . . ?
C8 C9 C10 118.8(5) . . ?
C11 C10 C9 121.2(5) . . ?
C10 C11 C6 119.4(5) . . ?
C10 C11 C15 119.7(5) . . ?
C6 C11 C15 120.9(5) . . ?
C13 C12 C14 110.7(5) . . ?
C13 C12 C7 109.5(5) . . ?
C14 C12 C7 111.7(5) . . ?
C16 C15 C17 110.0(6) . . ?
C16 C15 C11 110.7(5) . . ?
C17 C15 C11 113.1(5) . . ?
C23 C18 C19 120.7(5) . . ?
C23 C18 N3 120.0(5) . . ?
C19 C18 N3 119.3(4) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 122.1(5) . . ?
C21 C20 C19 122.2(6) . . ?
C20 C21 C22 118.7(6) . . ?
C21 C22 C23 122.2(5) . . ?
C22 C23 C18 118.1(5) . . ?
C22 C23 C27 119.7(5) . . ?
C18 C23 C27 122.1(5) . . ?
C25 C24 C26 109.6(6) . . ?
C25 C24 C19 111.9(5) . . ?
C26 C24 C19 111.3(5) . . ?
C23 C27 C28 111.6(5) . . ?
C23 C27 C29 111.8(5) . . ?
C28 C27 C29 110.2(5) . . ?
C31 N31 C36 116.5(5) . . ?
C31 N31 Mg2 122.5(4) . . ?
C36 N31 Mg2 120.7(4) . . ?
N31 C31 C32 122.7(5) . . ?
N31 C31 C34 121.3(5) . . ?
C32 C31 C34 116.1(5) . . ?
C33 C32 C31 130.2(5) . . ?
N33 C33 C32 125.0(5) . . ?
N33 C33 C35 120.6(5) . . ?
C32 C33 C35 114.4(5) . . ?
C33 N33 C48 118.4(4) . . ?
C33 N33 Mg2 121.4(4) . . ?
C48 N33 Mg2 120.3(3) . . ?
C41 C36 C37 120.4(5) . . ?
C41 C36 N31 120.9(5) . . ?
C37 C36 N31 118.6(5) . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 C42 120.5(6) . . ?
C36 C37 C42 120.9(6) . . ?
C39 C38 C37 121.2(6) . . ?
C40 C39 C38 119.2(6) . . ?
C39 C40 C41 122.3(6) . . ?
C40 C41 C36 118.0(6) . . ?
C40 C41 C45 120.4(5) . . ?
C36 C41 C45 121.6(5) . . ?
C43 C42 C44 110.1(8) . . ?
C43 C42 C37 112.6(7) . . ?
C44 C42 C37 112.0(6) . . ?
C41 C45 C46 111.9(6) . . ?
C41 C45 C47 112.1(6) . . ?
C46 C45 C47 109.4(6) . . ?
C49 C48 C53 120.2(5) . . ?
C49 C48 N33 121.0(5) . . ?
C53 C48 N33 118.8(5) . . ?
C50 C49 C48 118.6(5) . . ?
C50 C49 C54 120.1(5) . . ?
C48 C49 C54 121.3(5) . . ?
C51 C50 C49 121.8(6) . . ?
C50 C51 C52 119.7(6) . . ?
C51 C52 C53 121.5(6) . . ?
C52 C53 C48 118.1(6) . . ?
C52 C53 C57 119.9(5) . . ?
C48 C53 C57 122.0(5) . . ?
C49 C54 C56 111.5(5) . . ?
C49 C54 C55 111.7(5) . . ?
C56 C54 C55 108.3(6) . . ?
C58 C57 C53 114.2(6) . . ?
C58 C57 C59 109.6(6) . . ?
C53 C57 C59 111.8(6) . . ?
O60 C60 Co1 178.6(7) . . ?
C60 O60 Mg1 142.9(4) . . ?
O61 C61 Co1 135.9(6) . . ?
C61 O61 Mg2 155.4(5) . . ?
C66 C62 C63 108.7(5) . . ?
C66 C62 C67 126.6(6) . . ?
C63 C62 C67 124.7(6) . . ?
C66 C62 Co1 69.8(3) . . ?
C63 C62 Co1 71.1(3) . . ?
C67 C62 Co1 126.1(4) . . ?
C64 C63 C62 106.8(6) . . ?
C64 C63 C68 126.7(6) . . ?
C62 C63 C68 126.5(6) . . ?
C64 C63 Co1 69.7(3) . . ?
C62 C63 Co1 69.5(3) . . ?
C68 C63 Co1 128.0(5) . . ?
C63 C64 C65 109.6(5) . . ?
C63 C64 C69 126.1(6) . . ?
C65 C64 C69 124.1(6) . . ?
C63 C64 Co1 71.3(3) . . ?
C65 C64 Co1 70.7(3) . . ?
C69 C64 Co1 127.9(5) . . ?
C66 C65 C64 106.7(5) . . ?
C66 C65 C70 127.5(6) . . ?
C64 C65 C70 125.6(5) . . ?
C66 C65 Co1 69.3(3) . . ?
C64 C65 Co1 69.8(3) . . ?
C70 C65 Co1 129.1(4) . . ?
C62 C66 C65 108.2(5) . . ?
C62 C66 C71 127.6(6) . . ?
C65 C66 C71 124.2(6) . . ?
C62 C66 Co1 70.7(3) . . ?
C65 C66 Co1 71.2(3) . . ?
C71 C66 Co1 125.5(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 118.3(7) . . ?
C86 C81 C80 121.7(7) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 119.5(8) . . ?
C86' C81' C80' 120.5(8) . . ?
C81' C82' C83' 120.0 . . ?
C84' C83' C82' 120.0 . . ?
C83' C84' C85' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
C82" C81" C86" 120.0 . . ?
C82" C81" C80" 119.2(8) . . ?
C86" C81" C80" 120.8(8) . . ?
C83" C82" C81" 120.0 . . ?
C84" C83" C82" 120.0 . . ?
C85" C84" C83" 120.0 . . ?
C84" C85" C86" 120.0 . . ?
C85" C86" C81" 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 120.2(7) . . ?
C96 C91 C90 119.8(7) . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C92' C91' C96' 120.0 . . ?
C92' C91' C90' 119.3(8) . . ?
C96' C91' C90' 120.7(8) . . ?
C91' C92' C93' 120.0 . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C96' C95' C94' 120.0 . . ?
C95' C96' C91' 120.0 . . ?
C92" C91" C96" 120.00(5) . . ?
C92" C91" C90" 119.9(8) . . ?
C96" C91" C90" 120.1(8) . . ?
C91" C92" C93" 120.0 . . ?
C94" C93" C92" 120.00(7) . . ?
C93" C94" C95" 120.00(6) . . ?
C94" C95" C96" 120.0 . . ?
C95" C96" C91" 120.00(6) . . ?
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 C60 1.627(8) . ?
Co1 C61 1.804(8) . ?
Co1 C66 2.095(6) . ?
Co1 C62 2.108(6) . ?
Co1 C64 2.108(6) . ?
Co1 C65 2.121(5) . ?
Co1 C63 2.129(6) . ?
Mg1 O60 1.984(4) . ?
Mg1 N3 2.039(4) . ?
Mg1 N1 2.041(5) . ?
Mg1 Mg2 3.523(2) . ?
Mg2 O61 1.914(4) . ?
Mg2 N31 2.043(5) . ?
Mg2 N33 2.056(4) . ?
N1 C1 1.334(7) . ?
N1 C6 1.429(7) . ?
C1 C2 1.389(7) . ?
C1 C4 1.517(8) . ?
C2 C3 1.402(8) . ?
C3 N3 1.329(7) . ?
C3 C5 1.513(7) . ?
N3 C18 1.448(7) . ?
C6 C11 1.407(7) . ?
C6 C7 1.436(7) . ?
C7 C8 1.366(8) . ?
C7 C12 1.526(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.391(8) . ?
C10 C11 1.382(8) . ?
C11 C15 1.515(7) . ?
C12 C13 1.524(9) . ?
C12 C14 1.526(9) . ?
C15 C16 1.501(10) . ?
C15 C17 1.503(9) . ?
C18 C23 1.402(7) . ?
C18 C19 1.415(7) . ?
C19 C20 1.389(8) . ?
C19 C24 1.527(7) . ?
C20 C21 1.373(8) . ?
C21 C22 1.384(9) . ?
C22 C23 1.387(8) . ?
C23 C27 1.521(8) . ?
C24 C25 1.505(9) . ?
C24 C26 1.517(9) . ?
C27 C28 1.525(9) . ?
C27 C29 1.542(8) . ?
N31 C31 1.342(7) . ?
N31 C36 1.439(7) . ?
C31 C32 1.415(8) . ?
C31 C34 1.502(8) . ?
C32 C33 1.407(8) . ?
C33 N33 1.323(7) . ?
C33 C35 1.517(7) . ?
N33 C48 1.429(7) . ?
C36 C41 1.402(7) . ?
C36 C37 1.412(8) . ?
C37 C38 1.392(9) . ?
C37 C42 1.533(8) . ?
C38 C39 1.389(9) . ?
C39 C40 1.364(9) . ?
C40 C41 1.400(8) . ?
C41 C45 1.510(8) . ?
C42 C43 1.460(11) . ?
C42 C44 1.503(12) . ?
C45 C46 1.520(10) . ?
C45 C47 1.538(8) . ?
C48 C49 1.406(8) . ?
C48 C53 1.420(7) . ?
C49 C50 1.389(8) . ?
C49 C54 1.523(8) . ?
C50 C51 1.368(8) . ?
C51 C52 1.378(9) . ?
C52 C53 1.392(8) . ?
C53 C57 1.510(9) . ?
C54 C56 1.531(8) . ?
C54 C55 1.534(9) . ?
C57 C58 1.505(10) . ?
C57 C59 1.530(10) . ?
C60 O60 1.223(8) . ?
C61 O61 1.256(8) . ?
C62 C66 1.420(9) . ?
C62 C63 1.429(9) . ?
C62 C67 1.504(8) . ?
C63 C64 1.413(8) . ?
C63 C68 1.511(9) . ?
C64 C65 1.429(8) . ?
C64 C69 1.513(9) . ?
C65 C66 1.426(8) . ?
C65 C70 1.492(8) . ?
C66 C71 1.493(9) . ?
C80 C81 1.531(17) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.516(19) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
C80" C81" 1.523(19) . ?
C81" C82" 1.3900 . ?
C81" C86" 1.3900 . ?
C82" C83" 1.3900 . ?
C83" C84" 1.3900 . ?
C84" C85" 1.3900 . ?
C85" C86" 1.3900 . ?
C90 C91 1.471(17) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C90' C91' 1.47(2) . ?
C91' C92' 1.3900 . ?
C91' C96' 1.3900 . ?
C92' C93' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?
C90" C91" 1.47(2) . ?
C91" C92" 1.3900 . ?
C91" C96" 1.3900 . ?
C92" C93" 1.3900 . ?
C93" C94" 1.3900 . ?
C94" C95" 1.3900(11) . ?
C95" C96" 1.3900 . ?
