#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120270.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_4120270
loop_
_publ_author_name
'Christopher Uyeda'
'Jonas C. Peters'
_publ_section_title
;
 Selective Nitrite Reduction at Heterobimetallic CoMg Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12023
_journal_page_last               12031
_journal_paper_doi               10.1021/ja4053653
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C29 H57 Co Mg N8 O6.5'
_chemical_formula_weight         705.07
_chemical_name_systematic
; 
 (mu-NO2)Co(Medoen)Mg(Me3TACN) 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7508(11)
_cell_length_b                   13.7761(8)
_cell_length_c                   22.5814(13)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.49
_cell_volume                     7077.4(7)
_computing_cell_refinement       'SAINT-Plus v7.66A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2010.7-0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT-Plus v7.66A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93620
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.78
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker-AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11735
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+21.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2239
_reflns_number_gt                7014
_reflns_number_total             11735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4053653_si_002_3.cif
_cod_data_source_block           chu41
_cod_original_formula_sum        'C29 H57 Co Mg N8 O6.50'
_cod_database_code               4120270
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N4 N 0.47166(17) 0.6465(3) 0.24033(15) 0.0381(8) Uani 1 1 d . .
N2 N 0.55636(14) 0.6602(3) -0.02362(13) 0.0296(7) Uani 1 1 d U .
N9 N 0.75878(16) 0.6477(4) -0.00501(18) 0.0491(11) Uani 1 1 d . .
O4 O 0.86564(11) 0.6388(2) 0.07701(12) 0.0281(6) Uani 1 1 d . .
N7 N 1.02845(14) 0.6598(3) 0.04881(14) 0.0325(8) Uani 1 1 d . .
Co1 Co 0.54532(3) 0.7500 0.03561(3) 0.02192(17) Uani 1 2 d S .
Co2 Co 0.96875(3) 0.7500 0.04435(3) 0.02422(18) Uani 1 2 d S .
Mg2 Mg 0.82402(7) 0.7500 0.03721(8) 0.0236(4) Uani 1 2 d S .
Mg1 Mg 0.52023(8) 0.7500 0.17951(7) 0.0240(4) Uani 1 2 d S .
O5 O 0.87434(17) 0.7500 -0.04066(17) 0.0315(9) Uani 1 2 d SU .
O2 O 0.45039(17) 0.7500 0.11912(16) 0.0282(8) Uani 1 2 d SU .
O1 O 0.56399(12) 0.63823(19) 0.14275(11) 0.0277(6) Uani 1 1 d . .
N1 N 0.56398(13) 0.6416(2) 0.08335(13) 0.0229(6) Uani 1 1 d . .
N8 N 0.7530(2) 0.7500 0.1044(2) 0.0339(11) Uani 1 2 d S .
N6 N 0.92416(13) 0.6424(2) 0.06968(13) 0.0250(7) Uani 1 1 d . .
N5 N 0.4623(2) 0.7500 0.0629(2) 0.0240(12) Uani 0.938(11) 2 d SPU 1
O3 O 0.4196(2) 0.7500 0.0296(2) 0.0347(12) Uani 0.938(11) 2 d SPU 1
N5A N 0.411(4) 0.7500 0.079(4) 0.035(9) Uani 0.062(11) 2 d SPU 2
O3A O 0.450(4) 0.7500 0.031(4) 0.031(9) Uani 0.062(11) 2 d SPU 2
C017 C 0.95388(18) 0.5594(3) 0.07623(15) 0.0296(8) Uani 1 1 d . .
N3 N 0.5784(2) 0.7500 0.2588(2) 0.0388(12) Uani 1 2 d S .
N10 N 0.9315(3) 0.7500 -0.0348(3) 0.0241(15) Uani 0.856(14) 2 d SPU 1
O6 O 0.9594(2) 0.7500 -0.0820(3) 0.0341(15) Uani 0.856(14) 2 d SPU 1
O6A O 0.9607(17) 0.7500 -0.0480(17) 0.038(9) Uani 0.144(14) 2 d SPU 2
N10A N 0.9163(17) 0.7500 -0.076(2) 0.043(11) Uani 0.144(14) 2 d SPU 2
C022 C 0.7792(3) 0.7500 0.1632(3) 0.0384(15) Uani 1 2 d S .
H02A H 0.7980 0.6871 0.1705 0.058 Uiso 0.50 1 calc PR .
H02B H 0.7486 0.7612 0.1929 0.058 Uiso 0.50 1 calc PR .
H02C H 0.8087 0.8017 0.1657 0.058 Uiso 0.50 1 calc PR .
C023 C 0.5840(2) 0.4913(4) -0.0515(2) 0.0521(14) Uani 1 1 d . .
H02D H 0.5475 0.4642 -0.0676 0.078 Uiso 1 1 calc R .
H02E H 0.6062 0.4400 -0.0314 0.078 Uiso 1 1 calc R .
H02F H 0.6077 0.5180 -0.0839 0.078 Uiso 1 1 calc R .
C024 C 0.57176(16) 0.5583(3) 0.05459(18) 0.0277(8) Uani 1 1 d . .
C025 C 0.7878(2) 0.5648(4) -0.0328(2) 0.0494(13) Uani 1 1 d . .
H02G H 0.7581 0.5214 -0.0498 0.074 Uiso 1 1 calc R .
H02H H 0.8108 0.5296 -0.0030 0.074 Uiso 1 1 calc R .
H02I H 0.8140 0.5878 -0.0643 0.074 Uiso 1 1 calc R .
C026 C 0.9243(2) 0.4683(3) 0.09391(19) 0.0406(11) Uani 1 1 d . .
H02J H 0.9145 0.4711 0.1361 0.061 Uiso 1 1 calc R .
H02K H 0.9506 0.4133 0.0866 0.061 Uiso 1 1 calc R .
H02L H 0.8882 0.4602 0.0707 0.061 Uiso 1 1 calc R .
C027 C 0.56969(17) 0.5706(3) -0.00822(18) 0.0313(9) Uani 1 1 d . .
C028 C 1.01530(19) 0.5709(3) 0.06555(16) 0.0336(10) Uani 1 1 d . .
C029 C 0.6403(3) 0.7500 0.2407(3) 0.0374(14) Uani 1 2 d S .
H02M H 0.6508 0.6857 0.2254 0.056 Uiso 0.50 1 calc PR .
H02N H 0.6651 0.7655 0.2749 0.056 Uiso 0.50 1 calc PR .
H02O H 0.6463 0.7988 0.2097 0.056 Uiso 0.50 1 calc PR .
C030 C 0.5825(2) 0.4647(3) 0.0863(2) 0.0446(12) Uani 1 1 d . .
H03C H 0.6235 0.4618 0.0993 0.067 Uiso 1 1 calc R .
H03D H 0.5744 0.4103 0.0596 0.067 Uiso 1 1 calc R .
H03E H 0.5566 0.4606 0.1209 0.067 Uiso 1 1 calc R .
C031 C 0.4472(2) 0.5641(3) 0.2076(2) 0.0423(11) Uani 1 1 d . .
H03F H 0.4791 0.5285 0.1881 0.063 Uiso 1 1 calc R .
H03G H 0.4196 0.5879 0.1776 0.063 Uiso 1 1 calc R .
H03H H 0.4266 0.5208 0.2350 0.063 Uiso 1 1 calc R .
C032 C 1.0603(2) 0.4929(4) 0.0748(2) 0.0467(13) Uani 1 1 d . .
H03I H 1.0731 0.4677 0.0363 0.070 Uiso 1 1 calc R .
H03J H 1.0431 0.4401 0.0982 0.070 Uiso 1 1 calc R .
H03K H 1.0942 0.5199 0.0960 0.070 Uiso 1 1 calc R .
C33 C 0.5571(4) 0.6922(6) -0.0839(2) 0.045(2) Uani 0.856(14) 1 d PU 1
H33A H 0.5220 0.6675 -0.1051 0.054 Uiso 0.856(14) 1 calc PR 1
H33B H 0.5926 0.6675 -0.1042 0.054 Uiso 0.856(14) 1 calc PR 1
C33A C 0.5361(14) 0.7200(19) -0.0842(13) 0.014(5) Uani 0.144(14) 1 d PU 2
H33C H 0.5621 0.6985 -0.1169 0.017 Uiso 0.144(14) 1 calc PR 2
H33D H 0.4958 0.6985 -0.0943 0.017 Uiso 0.144(14) 1 calc PR 2
C99 C 1.0877(5) 0.6886(13) 0.0456(11) 0.038(3) Uani 0.64(6) 1 d P 1
H99A H 1.1061 0.6634 0.0089 0.046 Uiso 0.64(6) 1 calc PR 1
H99B H 1.1099 0.6634 0.0800 0.046 Uiso 0.64(6) 1 calc PR 1
C99A C 1.0873(8) 0.711(2) 0.0258(15) 0.023(6) Uani 0.36(6) 1 d P 2
H99C H 1.1204 0.6887 0.0508 0.028 Uiso 0.36(6) 1 calc PR 2
H99D H 1.0950 0.6887 -0.0151 0.028 Uiso 0.36(6) 1 calc PR 2
O98 O 0.2117(5) 0.7500 0.1112(6) 0.198(6) Uani 1 2 d SD .
C98 C 0.2540(7) 0.8298(8) 0.1047(8) 0.215(8) Uani 1 1 d D .
H98A H 0.2719 0.8307 0.0648 0.258 Uiso 1 1 calc R .
H98B H 0.2357 0.8936 0.1130 0.258 Uiso 1 1 calc R .
C97 C 0.2947(5) 0.8044(8) 0.1480(8) 0.214(8) Uani 1 1 d D .
H97A H 0.2827 0.8299 0.1872 0.257 Uiso 1 1 calc R .
H97B H 0.3341 0.8299 0.1382 0.257 Uiso 1 1 calc R .
C36 C 0.7371(5) 0.7222(8) -0.0594(4) 0.038(4) Uani 0.472(14) 1 d P 1
H36A H 0.7606 0.7032 -0.0945 0.046 Uiso 0.472(14) 1 calc PR 1
H36B H 0.6961 0.7032 -0.0684 0.046 Uiso 0.472(14) 1 calc PR 1
C34 C 0.7103(4) 0.6311(9) 0.0309(5) 0.036(3) Uani 0.472(14) 1 d P 1
H34A H 0.6955 0.5642 0.0249 0.043 Uiso 0.472(14) 1 calc PR 1
H34B H 0.6784 0.6771 0.0208 0.043 Uiso 0.472(14) 1 calc PR 1
C35 C 0.7290(7) 0.6451(12) 0.0943(7) 0.036(3) Uani 0.472(14) 1 d P 1
H35A H 0.7599 0.5973 0.1044 0.043 Uiso 0.472(14) 1 calc PR 1
H35B H 0.6950 0.6335 0.1208 0.043 Uiso 0.472(14) 1 calc PR 1
C36A C 0.7158(4) 0.6820(9) -0.0383(5) 0.047(3) Uani 0.528(14) 1 d P 2
H36C H 0.6776 0.6581 -0.0230 0.056 Uiso 0.528(14) 1 calc PR 2
H36D H 0.7205 0.6581 -0.0793 0.056 Uiso 0.528(14) 1 calc PR 2
C34A C 0.7327(5) 0.5989(8) 0.0564(5) 0.041(3) Uani 0.528(14) 1 d P 2
H34C H 0.7008 0.5529 0.0466 0.049 Uiso 0.528(14) 1 calc PR 2
H34D H 0.7643 0.5625 0.0769 0.049 Uiso 0.528(14) 1 calc PR 2
C35A C 0.7096(6) 0.6769(12) 0.0963(6) 0.040(3) Uani 0.528(14) 1 d P 2
H35C H 0.6739 0.7059 0.0787 0.048 Uiso 0.528(14) 1 calc PR 2
H35D H 0.6989 0.6485 0.1351 0.048 Uiso 0.528(14) 1 calc PR 2
C88 C 0.5685(5) 0.6409(10) 0.2802(5) 0.040(3) Uani 0.496(19) 1 d P 1
H88C H 0.5844 0.5957 0.2501 0.048 Uiso 0.496(19) 1 calc PR 1
H88D H 0.5900 0.6299 0.3177 0.048 Uiso 0.496(19) 1 calc PR 1
C37 C 0.5032(7) 0.6205(10) 0.2895(5) 0.043(3) Uani 0.496(19) 1 d P 1
H37A H 0.4974 0.5506 0.2977 0.052 Uiso 0.496(19) 1 calc PR 1
H37B H 0.4889 0.6576 0.3242 0.052 Uiso 0.496(19) 1 calc PR 1
C87 C 0.4148(6) 0.7088(8) 0.2557(6) 0.038(3) Uani 0.496(19) 1 d P 1
H87A H 0.3837 0.6882 0.2277 0.046 Uiso 0.496(19) 1 calc PR 1
H87B H 0.4018 0.6882 0.2956 0.046 Uiso 0.496(19) 1 calc PR 1
C88A C 0.5633(5) 0.6862(10) 0.3050(5) 0.042(3) Uani 0.504(19) 1 d P 2
C37A C 0.5274(6) 0.6042(9) 0.2755(5) 0.036(3) Uani 0.504(19) 1 d P 2
H37C H 0.5138 0.5582 0.3062 0.044 Uiso 0.504(19) 1 calc PR 2
H37D H 0.5529 0.5681 0.2476 0.044 Uiso 0.504(19) 1 calc PR 2
C87A C 0.4336(6) 0.6933(8) 0.2818(6) 0.044(3) Uani 0.504(19) 1 d P 2
C65 C 0.4766(8) 0.1976(12) 0.2670(10) 0.244(11) Uani 1 1 d D .
H65A H 0.4624 0.1724 0.3055 0.293 Uiso 1 1 calc R .
H65B H 0.4507 0.1724 0.2353 0.293 Uiso 1 1 calc R .
C68 C 0.5360(8) 0.1693(12) 0.2570(10) 0.254(13) Uani 1 1 d D .
H68A H 0.5368 0.1210 0.2245 0.305 Uiso 1 1 calc R .
H68B H 0.5511 0.1371 0.2931 0.305 Uiso 1 1 calc R .
O3X O 0.5753(9) 0.2500 0.2416(9) 0.258(8) Uani 1 2 d SD .
O1X O 0.7383(10) 0.6003(17) 0.8040(8) 0.380(11) Uani 1 1 d DU .
C3X C 0.6889(8) 0.610(3) 0.7629(16) 0.55(3) Uani 1 1 d DU .
H3X1 H 0.6866 0.6736 0.7425 0.662 Uiso 1 1 calc R .
H3X2 H 0.6504 0.5906 0.7795 0.662 Uiso 1 1 calc R .
C5X C 0.8042(8) 0.561(2) 0.7917(7) 0.353(17) Uani 1 1 d DU .
H5X1 H 0.8346 0.6123 0.7942 0.423 Uiso 1 1 calc R .
H5X2 H 0.8151 0.5042 0.8161 0.423 Uiso 1 1 calc R .
C1X C 0.7205(11) 0.5303(19) 0.7277(14) 0.44(2) Uani 1 1 d DU .
H1X1 H 0.7078 0.4662 0.7429 0.527 Uiso 1 1 calc R .
H1X2 H 0.7082 0.5345 0.6857 0.527 Uiso 1 1 calc R .
C2X C 0.7876(10) 0.5359(15) 0.7306(8) 0.323(14) Uani 1 1 d DU .
H2X1 H 0.8050 0.4726 0.7194 0.388 Uiso 1 1 calc R .
H2X2 H 0.8022 0.5859 0.7028 0.388 Uiso 1 1 calc R .
C101 C 0.8439(9) 0.784(2) 0.8372(10) 0.070(14) Uani 0.234(15) 1 d P .
C95 C 0.741(2) 0.1590(18) 0.0755(15) 0.17(2) Uani 0.43(3) 1 d P 1
C93 C 0.7693(13) 0.2500 0.0590(13) 0.13(2) Uani 0.43(3) 2 d SP 1
C94 C 0.7058(14) 0.282(3) 0.064(2) 0.19(3) Uani 0.43(3) 1 d P 1
C93A C 0.6798(14) 0.2500 0.1090(14) 0.092(9) Uani 0.57(3) 2 d SP 2
C95A C 0.7152(13) 0.160(2) 0.107(2) 0.175(15) Uani 0.57(3) 1 d P 2
C94A C 0.7905(12) 0.223(5) 0.0974(19) 0.28(3) Uani 0.57(3) 1 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C37 N4 C87A 84.5(7) . .
C37 N4 C031 114.0(6) . .
C87A N4 C031 116.8(7) . .
C37 N4 C87 113.0(7) . .
C87A N4 C87 28.4(5) . .
C031 N4 C87 102.7(5) . .
C37 N4 C37A 24.6(5) . .
C87A N4 C37A 108.6(7) . .
C031 N4 C37A 105.6(6) . .
C87 N4 C37A 136.9(6) . .
C37 N4 Mg1 113.6(6) . .
C87A N4 Mg1 114.1(5) . .
C031 N4 Mg1 111.5(2) . .
C87 N4 Mg1 100.9(5) . .
C37A N4 Mg1 98.2(5) . .
C027 N2 C33 122.5(5) . .
C027 N2 C33A 138.2(10) . .
C33 N2 C33A 21.2(8) . .
C027 N2 Co1 118.0(3) . .
C33 N2 Co1 119.1(4) . .
C33A N2 Co1 103.1(9) . .
C36A N9 C34 78.6(7) . .
C36A N9 C025 111.7(6) . .
C34 N9 C025 118.7(6) . .
C36A N9 C34A 110.9(6) . .
C34 N9 C34A 32.5(5) . .
C025 N9 C34A 101.8(5) . .
C36A N9 C36 31.3(5) . .
C34 N9 C36 107.2(7) . .
C025 N9 C36 107.3(5) . .
C34A N9 C36 139.4(6) . .
C36A N9 Mg2 120.2(6) . .
C34 N9 Mg2 112.3(5) . .
C025 N9 Mg2 111.9(3) . .
C34A N9 Mg2 97.8(4) . .
C36 N9 Mg2 96.9(4) . .
N6 O4 Mg2 112.6(2) . .
C028 N7 C99 119.6(9) . .
C028 N7 C99A 134.0(13) . .
C99 N7 C99A 19.5(7) . .
C028 N7 Co2 118.4(3) . .
C99 N7 Co2 120.9(8) . .
C99A N7 Co2 107.5(13) . .
N2 Co1 N2 84.6(2) . 7_575
N2 Co1 N1 156.29(14) . 7_575
N2 Co1 N1 81.52(15) 7_575 7_575
N2 Co1 N1 81.52(15) . .
N2 Co1 N1 156.29(14) 7_575 .
N1 Co1 N1 104.39(18) 7_575 .
N2 Co1 N5 110.82(15) . .
N2 Co1 N5 110.82(15) 7_575 .
N1 Co1 N5 92.10(13) 7_575 .
N1 Co1 N5 92.10(13) . .
N2 Co1 O3A 96.0(17) . .
N2 Co1 O3A 96.0(17) 7_575 .
N1 Co1 O3A 104.5(13) 7_575 .
N1 Co1 O3A 104.5(13) . .
N5 Co1 O3A 21(2) . .
N2 Co1 Mg1 137.72(11) . .
N2 Co1 Mg1 137.72(11) 7_575 .
N1 Co1 Mg1 58.48(9) 7_575 .
N1 Co1 Mg1 58.48(9) . .
N5 Co1 Mg1 61.97(16) . .
O3A Co1 Mg1 83(2) . .
N7 Co2 N7 84.8(2) . 7_575
N7 Co2 N6 81.37(15) . .
N7 Co2 N6 155.50(14) 7_575 .
N7 Co2 N6 155.50(14) . 7_575
N7 Co2 N6 81.37(15) 7_575 7_575
N6 Co2 N6 103.67(19) . 7_575
N7 Co2 N10 111.39(18) . .
N7 Co2 N10 111.38(18) 7_575 .
N6 Co2 N10 92.51(16) . .
N6 Co2 N10 92.51(16) 7_575 .
N7 Co2 O6A 96.8(8) . .
N7 Co2 O6A 96.8(8) 7_575 .
N6 Co2 O6A 104.8(6) . .
N6 Co2 O6A 104.8(6) 7_575 .
N10 Co2 O6A 20.3(10) . .
N7 Co2 Mg2 137.60(12) . .
N7 Co2 Mg2 137.60(12) 7_575 .
N6 Co2 Mg2 58.48(9) . .
N6 Co2 Mg2 58.48(9) 7_575 .
N10 Co2 Mg2 61.9(2) . .
O6A Co2 Mg2 82.2(11) . .
O4 Mg2 O4 99.10(17) 7_575 .
O4 Mg2 O5 96.75(12) 7_575 .
O4 Mg2 O5 96.75(12) . .
O4 Mg2 N8 92.13(12) 7_575 .
O4 Mg2 N8 92.13(12) . .
O5 Mg2 N8 166.27(18) . .
O4 Mg2 N9 166.63(15) 7_575 .
O4 Mg2 N9 91.32(15) . .
O5 Mg2 N9 90.27(14) . .
N8 Mg2 N9 79.05(14) . .
O4 Mg2 N9 91.32(15) 7_575 7_575
O4 Mg2 N9 166.63(15) . 7_575
O5 Mg2 N9 90.28(14) . 7_575
N8 Mg2 N9 79.04(14) . 7_575
N9 Mg2 N9 77.2(3) . 7_575
O4 Mg2 Co2 60.54(8) 7_575 .
O4 Mg2 Co2 60.54(8) . .
O5 Mg2 Co2 59.74(11) . .
N8 Mg2 Co2 133.99(14) . .
N9 Mg2 Co2 132.63(11) . .
N9 Mg2 Co2 132.63(11) 7_575 .
O1 Mg1 O1 99.81(17) 7_575 .
O1 Mg1 O2 96.13(11) 7_575 .
O1 Mg1 O2 96.13(11) . .
O1 Mg1 N3 92.17(13) 7_575 .
O1 Mg1 N3 92.17(13) . .
O2 Mg1 N3 167.08(19) . .
O1 Mg1 N4 90.56(12) 7_575 7_575
O1 Mg1 N4 166.42(14) . 7_575
O2 Mg1 N4 91.42(14) . 7_575
N3 Mg1 N4 78.59(15) . 7_575
O1 Mg1 N4 166.42(14) 7_575 .
O1 Mg1 N4 90.56(12) . .
O2 Mg1 N4 91.41(14) . .
N3 Mg1 N4 78.59(15) . .
N4 Mg1 N4 77.94(19) 7_575 .
O1 Mg1 Co1 60.54(8) 7_575 .
O1 Mg1 Co1 60.54(8) . .
O2 Mg1 Co1 59.33(11) . .
N3 Mg1 Co1 133.59(15) . .
N4 Mg1 Co1 132.92(10) 7_575 .
N4 Mg1 Co1 132.92(10) . .
N10A O5 N10 46(2) . .
N10A O5 Mg2 163(2) . .
N10 O5 Mg2 117.3(4) . .
N5A O2 N5 57(4) . .
N5A O2 Mg1 176(4) . .
N5 O2 Mg1 118.6(3) . .
N1 O1 Mg1 112.7(2) . .
C024 N1 O1 117.2(3) . .
C024 N1 Co1 115.7(3) . .
O1 N1 Co1 126.7(2) . .
C35A N8 C35A 90.2(12) 7_575 .
C35A N8 C022 113.7(6) 7_575 .
C35A N8 C022 113.7(6) . .
C35A N8 C35 23.5(5) 7_575 7_575
C35A N8 C35 113.2(10) . 7_575
C022 N8 C35 106.0(6) . 7_575
C35A N8 C35 113.2(10) 7_575 .
C35A N8 C35 23.5(5) . .
C022 N8 C35 106.0(6) . .
C35 N8 C35 135.5(12) 7_575 .
C35A N8 Mg2 114.7(6) 7_575 .
C35A N8 Mg2 114.7(6) . .
C022 N8 Mg2 109.0(3) . .
C35 N8 Mg2 98.9(6) 7_575 .
C35 N8 Mg2 98.9(6) . .
C017 N6 O4 117.2(3) . .
C017 N6 Co2 115.7(3) . .
O4 N6 Co2 126.9(2) . .
O3 N5 O2 115.6(5) . .
O3 N5 Co1 124.2(5) . .
O2 N5 Co1 120.1(4) . .
O2 N5A O3A 95(7) . .
N5A O3A Co1 127(7) . .
N6 C017 C028 112.5(4) . .
N6 C017 C026 121.7(4) . .
C028 C017 C026 125.8(4) . .
C88A N3 C88A 77.4(12) 7_575 .
C88A N3 C029 116.2(6) 7_575 .
C88A N3 C029 116.2(6) . .
C88A N3 C88 109.3(10) 7_575 .
C88A N3 C88 32.0(5) . .
C029 N3 C88 102.7(5) . .
C88A N3 C88 32.0(5) 7_575 7_575
C88A N3 C88 109.3(10) . 7_575
C029 N3 C88 102.7(5) . 7_575
C88 N3 C88 141.0(10) . 7_575
C88A N3 Mg1 116.8(5) 7_575 .
C88A N3 Mg1 116.8(5) . .
C029 N3 Mg1 110.2(3) . .
C88 N3 Mg1 99.2(5) . .
C88 N3 Mg1 99.2(5) 7_575 .
O6 N10 O5 114.9(6) . .
O6 N10 Co2 123.9(6) . .
O5 N10 Co2 121.1(4) . .
N10A O6A Co2 127(4) . .
O6A N10A O5 107(5) . .
N1 C024 C027 112.2(4) . .
N1 C024 C030 122.1(4) . .
C027 C024 C030 125.7(4) . .
N2 C027 C024 112.4(3) . .
N2 C027 C023 124.0(4) . .
C024 C027 C023 123.6(4) . .
N7 C028 C017 112.0(4) . .
N7 C028 C032 123.5(4) . .
C017 C028 C032 124.5(4) . .
N2 C33 C33 107.9(4) . 7_575
C33A C33A N2 119.7(10) 7_575 .
N7 C99 C99 106.4(7) . 7_575
C99A C99A N7 116.2(10) 7_575 .
C98 O98 C98 96.9(15) 7_575 .
C97 C98 O98 100.2(10) . .
C98 C97 C97 104.6(7) . 7_575
C36 C36 N9 127.8(3) 7_575 .
N9 C34 C35 108.0(9) . .
C34 C35 N8 110.8(11) . .
N9 C36A C36A 111.0(5) . 7_575
C35A C34A N9 109.9(9) . .
N8 C35A C34A 110.0(9) . .
N8 C35A C35A 44.9(6) . 7_575
C34A C35A C35A 135.8(7) . 7_575
C37 C88 N3 110.6(9) . .
N4 C37 C88 110.5(9) . .
C87 C87 N4 122.6(4) 7_575 .
N3 C88A C37A 105.4(9) . .
N3 C88A C88A 51.3(6) . 7_575
C37A C88A C88A 137.0(6) . 7_575
C88A C37A N4 111.4(9) . .
N4 C87A C87A 116.8(5) . 7_575
C68 C65 C65 105.9(11) . 7_565
C65 C68 O3X 114.1(19) . .
C68 O3X C68 98(2) . 7_565
C3X O1X C5X 129.4(18) . .
O1X C3X C1X 84(2) . .
C2X C5X O1X 90.1(14) . .
C2X C1X C3X 114.1(17) . .
C5X C2X C1X 108.0(19) . .
C94 C95 C93 69(2) 7_565 .
C94 C95 C94 20(2) 7_565 .
C93 C95 C94 52(2) . .
C95 C93 C95 118(3) 7_565 .
C95 C93 C94 46(2) 7_565 .
C95 C93 C94 79(3) . .
C95 C93 C94 79(3) 7_565 7_565
C95 C93 C94 46(2) . 7_565
C94 C93 C94 34(4) . 7_565
C94 C94 C95 134(3) 7_565 7_565
C94 C94 C93 73(2) 7_565 .
C95 C94 C93 64(2) 7_565 .
C94 C94 C95 26.3(19) 7_565 .
C95 C94 C95 108(4) 7_565 .
C93 C94 C95 49.1(18) . .
C95A C93A C95A 114(3) 7_565 .
C93A C95A C94A 97(2) . .
C94A C94A C95A 116.5(17) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C37 1.371(13) .
N4 C87A 1.430(11) .
N4 C031 1.465(6) .
N4 C87 1.592(13) .
N4 C37A 1.605(13) .
N4 Mg1 2.267(4) .
N2 C027 1.318(6) .
N2 C33 1.432(7) .
N2 C33A 1.66(3) .
N2 Co1 1.839(3) .
N9 C36A 1.321(10) .
N9 C34 1.388(9) .
N9 C025 1.461(6) .
N9 C34A 1.652(11) .
N9 C36 1.676(11) .
N9 Mg2 2.258(4) .
O4 N6 1.342(4) .
O4 Mg2 2.012(3) .
N7 C028 1.317(6) .
N7 C99 1.407(14) .
N7 C99A 1.60(3) .
N7 Co2 1.844(3) .
Co1 N2 1.839(3) 7_575
Co1 N1 1.890(3) 7_575
Co1 N1 1.890(3) .
Co1 N5 1.986(5) .
Co1 O3A 2.17(10) .
Co1 Mg1 3.2991(18) .
Co2 N7 1.844(3) 7_575
Co2 N6 1.885(3) .
Co2 N6 1.885(3) 7_575
Co2 N10 1.978(6) .
Co2 O6A 2.09(4) .
Co2 Mg2 3.2968(18) .
Mg2 O4 2.012(3) 7_575
Mg2 O5 2.098(4) .
Mg2 N8 2.217(5) .
Mg2 N9 2.258(4) 7_575
Mg1 O1 2.013(3) 7_575
Mg1 O1 2.013(3) .
Mg1 O2 2.094(4) .
Mg1 N3 2.226(5) .
Mg1 N4 2.267(4) 7_575
O5 N10A 1.25(4) .
O5 N10 1.308(8) .
O2 N5A 1.27(8) .
O2 N5 1.298(6) .
O1 N1 1.342(4) .
N1 C024 1.331(5) .
N8 C35A 1.422(15) 7_575
N8 C35A 1.422(15) .
N8 C022 1.455(7) .
N8 C35 1.562(17) 7_575
N8 C35 1.562(17) .
N6 C017 1.336(5) .
N5 O3 1.229(8) .
N5A O3A 1.41(12) .
C017 C028 1.427(6) .
C017 C026 1.480(6) .
N3 C88A 1.405(10) 7_575
N3 C88A 1.405(10) .
N3 C029 1.467(8) .
N3 C88 1.594(12) .
N3 C88 1.594(12) 7_575
N10 O6 1.239(9) .
O6A N10A 1.20(6) .
C023 C027 1.502(6) .
C024 C027 1.429(6) .
C024 C030 1.495(6) .
C028 C032 1.499(6) .
C33 C33 1.593(18) 7_575
C33A C33A 0.83(5) 7_575
C99 C99 1.69(4) 7_575
C99A C99A 1.07(7) 7_575
O98 C98 1.469(11) 7_575
O98 C98 1.469(11) .
C98 C97 1.391(13) .
C97 C97 1.50(2) 7_575
C36 C36 0.77(2) 7_575
C34 C35 1.508(19) .
C36A C36A 1.87(2) 7_575
C34A C35A 1.497(17) .
C35A C35A 2.01(3) 7_575
C88 C37 1.527(19) .
C87 C87 1.14(2) 7_575
C88A C37A 1.545(18) .
C88A C88A 1.76(3) 7_575
C87A C87A 1.56(2) 7_575
C65 C68 1.425(16) .
C65 C65 1.44(3) 7_565
C68 O3X 1.469(15) .
O3X C68 1.469(15) 7_565
O1X C3X 1.464(18) .
O1X C5X 1.616(16) .
C3X C1X 1.537(19) .
C5X C2X 1.472(15) .
C1X C2X 1.528(18) .
C101 C101 0.92(6) 7_575
C95 C94 1.17(6) 7_565
C95 C93 1.46(3) .
C95 C94 1.89(6) .
C93 C95 1.46(3) 7_565
C93 C94 1.51(4) .
C93 C94 1.51(4) 7_565
C94 C94 0.89(9) 7_565
C94 C95 1.17(6) 7_565
C93A C95A 1.48(3) 7_565
C93A C95A 1.48(3) .
C95A C94A 1.93(6) .
C94A C94A 0.76(13) 7_565
