# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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. 
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#######################################################################

data_959RD099_0m
_database_code_depnum_ccdc_archive 'CCDC 1443367'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H45 Co2 N4 O6, Cl O4, C4 H10 O'
_chemical_formula_sum            'C49 H55 Cl Co2 N4 O11'
_chemical_formula_weight         1029.28

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8421(4)
_cell_length_b                   25.8186(10)
_cell_length_c                   15.2975(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.783(2)
_cell_angle_gamma                90
_cell_volume                     4622.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6324
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.94

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Mo microsource'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37112
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         29.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             12000
_reflns_number_gt                8349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        APEXII_SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+0.5400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12000
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.43221(4) 0.14448(2) 0.48063(3) 0.01126(11) Uani 1 1 d . . . . .
Co2 Co 0.37077(4) 0.07951(2) 0.62560(3) 0.01221(11) Uani 1 1 d . . . . .
O1 O 0.2888(2) 0.01785(8) 0.61651(15) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.45197(19) 0.14393(7) 0.61232(14) 0.0131(4) Uani 1 1 d . . . . .
O3 O 0.32545(18) 0.19849(8) 0.47426(14) 0.0145(5) Uani 1 1 d . . . . .
O4 O 0.31976(18) 0.09493(8) 0.50199(14) 0.0138(4) Uani 1 1 d . . . . .
O5 O 0.50212(19) 0.04146(8) 0.60002(15) 0.0152(5) Uani 1 1 d . . . . .
O6 O 0.55142(18) 0.09207(8) 0.49073(15) 0.0149(5) Uani 1 1 d . . . . .
O7 O 0.5237(2) 0.89533(10) 0.99690(17) 0.0333(7) Uani 1 1 d . . . . .
O8 O 0.6355(3) 0.90643(13) 0.88365(18) 0.0434(8) Uani 1 1 d . . . . .
O9 O 0.7118(2) 0.86457(11) 1.01559(18) 0.0379(7) Uani 1 1 d . . . . .
O10 O 0.5714(3) 0.82381(12) 0.9131(2) 0.0514(9) Uani 1 1 d . . . . .
N1 N 0.4226(2) 0.07067(9) 0.75227(17) 0.0134(5) Uani 1 1 d . . . . .
N2 N 0.2483(2) 0.11935(10) 0.66096(18) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.4081(2) 0.13274(9) 0.35256(17) 0.0115(5) Uani 1 1 d . . . . .
N4 N 0.5522(2) 0.19042(9) 0.46050(17) 0.0137(5) Uani 1 1 d . . . . .
Cl1 Cl 0.60980(9) 0.87235(4) 0.95232(6) 0.0305(2) Uani 1 1 d . . . . .
C1 C 0.2942(3) -0.02113(12) 0.6742(2) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.2177(3) -0.06233(12) 0.6546(2) 0.0186(7) Uani 1 1 d . . . . .
H2 H 0.1692 -0.0631 0.5992 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2115(3) -0.10206(12) 0.7148(2) 0.0199(7) Uani 1 1 d . . . . .
H3 H 0.1580 -0.1292 0.6999 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2817(3) -0.10306(12) 0.7963(2) 0.0190(7) Uani 1 1 d . . . . .
C5 C 0.3599(3) -0.06308(12) 0.8144(2) 0.0177(7) Uani 1 1 d . . . . .
H5 H 0.4087 -0.0628 0.8698 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3700(3) -0.02295(12) 0.7541(2) 0.0153(6) Uani 1 1 d . . . . .
C7 C 0.4621(3) 0.01658(11) 0.7764(2) 0.0157(6) Uani 1 1 d . . . . .
H7A H 0.5267 0.0079 0.7449 0.019 Uiso 1 1 calc R U . . .
H7B H 0.4904 0.0151 0.8407 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2736(3) -0.14526(13) 0.8636(2) 0.0259(8) Uani 1 1 d . . . . .
H8A H 0.2114 -0.1373 0.8969 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3458 -0.1474 0.9043 0.039 Uiso 1 1 calc R U . . .
H8C H 0.2583 -0.1785 0.8331 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5229(3) 0.10548(11) 0.7809(2) 0.0150(6) Uani 1 1 d . . . . .
H9A H 0.5497 0.1000 0.8448 0.018 Uiso 1 1 calc R U . . .
H9B H 0.5860 0.0956 0.7486 0.018 Uiso 1 1 calc R U . . .
C10 C 0.4969(3) 0.16182(12) 0.7653(2) 0.0149(6) Uani 1 1 d . . . . .
C11 C 0.5139(3) 0.19714(12) 0.8347(2) 0.0180(7) Uani 1 1 d . . . . .
H11 H 0.5378 0.1848 0.8931 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4969(3) 0.25001(12) 0.8210(2) 0.0181(7) Uani 1 1 d . . . . .
C13 C 0.4572(3) 0.26648(13) 0.7358(2) 0.0212(7) Uani 1 1 d . . . . .
H13 H 0.4440 0.3024 0.7252 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4362(3) 0.23214(12) 0.6653(2) 0.0184(7) Uani 1 1 d . . . . .
H14 H 0.4058 0.2444 0.6080 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4601(3) 0.17923(11) 0.6790(2) 0.0141(6) Uani 1 1 d . . . . .
C16 C 0.5219(3) 0.28763(14) 0.8968(2) 0.0253(8) Uani 1 1 d . . . . .
H16A H 0.5318 0.3224 0.8736 0.038 Uiso 1 1 calc R U . . .
H16B H 0.5920 0.2771 0.9353 0.038 Uiso 1 1 calc R U . . .
H16C H 0.4581 0.2878 0.9307 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3249(3) 0.08296(12) 0.8017(2) 0.0162(6) Uani 1 1 d . . . . .
H17A H 0.2863 0.0504 0.8146 0.019 Uiso 1 1 calc R U . . .
H17B H 0.3548 0.0998 0.8586 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2413(3) 0.11785(11) 0.7485(2) 0.0143(6) Uani 1 1 d . . . . .
C19 C 0.1602(3) 0.14600(12) 0.7837(2) 0.0189(7) Uani 1 1 d . . . . .
H19 H 0.1555 0.1438 0.8450 0.023 Uiso 1 1 calc R U . . .
C20 C 0.0860(3) 0.17746(13) 0.7291(2) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.0287 0.1967 0.7519 0.025 Uiso 1 1 calc R U . . .
C21 C 0.0966(3) 0.18045(13) 0.6409(2) 0.0223(7) Uani 1 1 d . . . . .
H21 H 0.0483 0.2029 0.6026 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1777(3) 0.15079(12) 0.6081(2) 0.0182(7) Uani 1 1 d . . . . .
H22 H 0.1838 0.1527 0.5469 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3226(3) 0.23471(11) 0.4108(2) 0.0151(6) Uani 1 1 d . . . . .
C24 C 0.3206(3) 0.28757(12) 0.4310(2) 0.0188(7) Uani 1 1 d . . . . .
H24 H 0.3257 0.2985 0.4908 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3112(3) 0.32409(12) 0.3628(2) 0.0222(7) Uani 1 1 d . . . . .
H25 H 0.3097 0.3599 0.3771 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3041(3) 0.30962(12) 0.2751(2) 0.0176(7) Uani 1 1 d . . . . .
C27 C 0.3084(3) 0.25692(11) 0.2558(2) 0.0162(6) Uani 1 1 d . . . . .
H27 H 0.3055 0.2462 0.1961 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3168(3) 0.21993(11) 0.3220(2) 0.0144(6) Uani 1 1 d . . . . .
C29 C 0.3093(3) 0.16321(11) 0.3036(2) 0.0140(6) Uani 1 1 d . . . . .
H29A H 0.3063 0.1576 0.2393 0.017 Uiso 1 1 calc R U . . .
H29B H 0.2372 0.1498 0.3203 0.017 Uiso 1 1 calc R U . . .
C30 C 0.2894(3) 0.34960(12) 0.2009(2) 0.0236(8) Uani 1 1 d . . . . .
H30A H 0.2098 0.3497 0.1717 0.035 Uiso 1 1 calc R U . . .
H30B H 0.3395 0.3408 0.1577 0.035 Uiso 1 1 calc R U . . .
H30C H 0.3095 0.3840 0.2256 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3856(3) 0.07618(11) 0.3315(2) 0.0151(6) Uani 1 1 d . . . . .
H31A H 0.3833 0.0708 0.2672 0.018 Uiso 1 1 calc R U . . .
H31B H 0.4498 0.0554 0.3626 0.018 Uiso 1 1 calc R U . . .
C32 C 0.2763(3) 0.05694(11) 0.3575(2) 0.0145(6) Uani 1 1 d . . . . .
C33 C 0.2491(3) 0.06654(11) 0.4412(2) 0.0141(6) Uani 1 1 d . . . . .
C34 C 0.1451(3) 0.04843(12) 0.4626(2) 0.0173(7) Uani 1 1 d . . . . .
H34 H 0.1240 0.0562 0.5186 0.021 Uiso 1 1 calc R U . . .
C35 C 0.0727(3) 0.01899(12) 0.4016(2) 0.0202(7) Uani 1 1 d . . . . .
H35 H 0.0033 0.0062 0.4173 0.024 Uiso 1 1 calc R U . . .
C36 C 0.0997(3) 0.00793(12) 0.3181(2) 0.0201(7) Uani 1 1 d . . . . .
C37 C 0.2003(3) 0.02820(12) 0.2967(2) 0.0176(7) Uani 1 1 d . . . . .
H37 H 0.2185 0.0225 0.2391 0.021 Uiso 1 1 calc R U . . .
C38 C 0.0187(3) -0.02381(15) 0.2539(3) 0.0305(9) Uani 1 1 d . . . . .
H38A H 0.0549 -0.0322 0.2021 0.046 Uiso 1 1 calc R U . . .
H38B H -0.0514 -0.0040 0.2351 0.046 Uiso 1 1 calc R U . . .
H38C H 0.0000 -0.0559 0.2826 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5165(3) 0.14722(11) 0.3198(2) 0.0144(6) Uani 1 1 d . . . . .
H39A H 0.5651 0.1161 0.3188 0.017 Uiso 1 1 calc R U . . .
H39B H 0.4986 0.1606 0.2586 0.017 Uiso 1 1 calc R U . . .
C40 C 0.5799(3) 0.18751(11) 0.3777(2) 0.0150(6) Uani 1 1 d . . . . .
C41 C 0.6670(3) 0.21694(12) 0.3526(2) 0.0176(7) Uani 1 1 d . . . . .
H41 H 0.6846 0.2146 0.2942 0.021 Uiso 1 1 calc R U . . .
C42 C 0.7283(3) 0.24981(12) 0.4134(2) 0.0214(7) Uani 1 1 d . . . . .
H42 H 0.7885 0.2703 0.3973 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7008(3) 0.25257(12) 0.4988(2) 0.0218(7) Uani 1 1 d . . . . .
H43 H 0.7421 0.2748 0.5416 0.026 Uiso 1 1 calc R U . . .
C44 C 0.6121(3) 0.22225(12) 0.5200(2) 0.0183(7) Uani 1 1 d . . . . .
H44 H 0.5932 0.2240 0.5781 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5645(3) 0.05444(11) 0.5437(2) 0.0161(6) Uani 1 1 d . . . . .
H45 H 0.6293 0.0332 0.5409 0.019 Uiso 1 1 calc R U . . .
C1S C 0.1602(5) 0.97294(19) 0.9667(4) 0.0557(14) Uani 1 1 d . . . . .
H1S1 H 0.1135 1.0042 0.9724 0.067 Uiso 1 1 calc R U . . .
H1S2 H 0.1829 0.9729 0.9071 0.067 Uiso 1 1 calc R U . . .
C2S C -0.0005(5) 0.9183(2) 0.9064(4) 0.0667(17) Uani 1 1 d . . . . .
H2S1 H -0.0558 0.9471 0.9046 0.080 Uiso 1 1 calc R U . . .
H2S2 H 0.0288 0.9175 0.8491 0.080 Uiso 1 1 calc R U . . .
C3S C 0.2606(5) 0.9734(2) 1.0335(4) 0.0649(16) Uani 1 1 d . . . . .
H3S1 H 0.2375 0.9715 1.0923 0.097 Uiso 1 1 calc R U . . .
H3S2 H 0.3035 1.0055 1.0286 0.097 Uiso 1 1 calc R U . . .
H3S3 H 0.3089 0.9436 1.0250 0.097 Uiso 1 1 calc R U . . .
C4S C -0.0562(5) 0.8709(3) 0.9186(5) 0.0782(19) Uani 1 1 d . . . . .
H4S1 H -0.0027 0.8421 0.9165 0.117 Uiso 1 1 calc R U . . .
H4S2 H -0.1217 0.8666 0.8716 0.117 Uiso 1 1 calc R U . . .
H4S3 H -0.0828 0.8711 0.9762 0.117 Uiso 1 1 calc R U . . .
O1S O 0.0947(3) 0.92705(14) 0.9784(3) 0.0621(10) Uani 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 O3 1.875(2) . ?
Co1 O4 1.910(2) . ?
Co1 N4 1.912(3) . ?
Co1 O6 1.944(2) . ?
Co1 N3 1.960(3) . ?
Co1 O2 1.992(2) . ?
Co1 Co2 2.9587(6) . ?
Co2 O1 1.859(2) . ?
Co2 N2 1.922(3) . ?
Co2 O5 1.930(2) . ?
Co2 O4 1.937(2) . ?
Co2 O2 1.947(2) . ?
Co2 N1 1.955(3) . ?
O1 C1 1.334(4) . ?
O2 C15 1.360(3) . ?
O3 C23 1.345(4) . ?
O4 C33 1.366(4) . ?
O5 C45 1.263(4) . ?
O6 C45 1.259(4) . ?
O7 Cl1 1.438(3) . ?
O8 Cl1 1.438(3) . ?
O9 Cl1 1.442(3) . ?
O10 Cl1 1.433(3) . ?
N1 C9 1.501(4) . ?
N1 C7 1.501(4) . ?
N1 C17 1.509(4) . ?
N2 C22 1.343(4) . ?
N2 C18 1.354(4) . ?
N3 C39 1.495(4) . ?
N3 C31 1.510(4) . ?
N3 C29 1.510(4) . ?
N4 C44 1.346(4) . ?
N4 C40 1.358(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.403(5) . ?
C2 C3 1.388(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.386(5) . ?
C4 C8 1.512(4) . ?
C5 C6 1.404(4) . ?
C6 C7 1.494(4) . ?
C9 C10 1.499(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.400(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.384(5) . ?
C12 C16 1.506(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.404(4) . ?
C17 C18 1.486(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.381(5) . ?
C20 C21 1.376(5) . ?
C21 C22 1.381(4) . ?
C23 C24 1.401(4) . ?
C23 C28 1.401(4) . ?
C24 C25 1.398(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.395(4) . ?
C26 C30 1.524(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.491(4) . ?
C31 C32 1.496(4) . ?
C32 C33 1.389(4) . ?
C32 C37 1.403(4) . ?
C33 C34 1.403(4) . ?
C34 C35 1.392(5) . ?
C35 C36 1.394(5) . ?
C36 C37 1.385(5) . ?
C36 C38 1.506(5) . ?
C39 C40 1.492(4) . ?
C40 C41 1.382(4) . ?
C41 C42 1.380(5) . ?
C42 C43 1.395(5) . ?
C43 C44 1.387(4) . ?
C1S O1S 1.442(6) . ?
C1S C3S 1.444(7) . ?
C2S C4S 1.417(8) . ?
C2S O1S 1.469(7) . ?

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
O3 Co1 O4 91.42(9) . . ?
O3 Co1 N4 92.41(10) . . ?
O4 Co1 N4 176.15(10) . . ?
O3 Co1 O6 175.84(10) . . ?
O4 Co1 O6 92.12(9) . . ?
N4 Co1 O6 84.04(10) . . ?
O3 Co1 N3 93.95(10) . . ?
O4 Co1 N3 93.93(10) . . ?
N4 Co1 N3 86.18(11) . . ?
O6 Co1 N3 87.99(10) . . ?
O3 Co1 O2 91.83(9) . . ?
O4 Co1 O2 78.44(9) . . ?
N4 Co1 O2 101.06(10) . . ?
O6 Co1 O2 86.73(9) . . ?
N3 Co1 O2 170.54(9) . . ?
O3 Co1 Co2 102.68(7) . . ?
O4 Co1 Co2 40.05(6) . . ?
N4 Co1 Co2 138.28(8) . . ?
O6 Co1 Co2 78.73(6) . . ?
N3 Co1 Co2 130.29(7) . . ?
O2 Co1 Co2 40.75(6) . . ?
O1 Co2 N2 94.09(11) . . ?
O1 Co2 O5 88.67(10) . . ?
N2 Co2 O5 174.80(11) . . ?
O1 Co2 O4 91.23(9) . . ?
N2 Co2 O4 91.63(10) . . ?
O5 Co2 O4 92.72(9) . . ?
O1 Co2 O2 169.83(10) . . ?
N2 Co2 O2 88.76(10) . . ?
O5 Co2 O2 89.29(9) . . ?
O4 Co2 O2 78.92(9) . . ?
O1 Co2 N1 93.18(10) . . ?
N2 Co2 N1 85.41(11) . . ?
O5 Co2 N1 90.03(10) . . ?
O4 Co2 N1 174.85(10) . . ?
O2 Co2 N1 96.77(10) . . ?
O1 Co2 Co1 127.94(7) . . ?
N2 Co2 Co1 100.96(8) . . ?
O5 Co2 Co1 80.71(6) . . ?
O4 Co2 Co1 39.40(6) . . ?
O2 Co2 Co1 41.90(6) . . ?
N1 Co2 Co1 137.17(8) . . ?
C1 O1 Co2 128.7(2) . . ?
C15 O2 Co2 118.25(18) . . ?
C15 O2 Co1 137.51(19) . . ?
Co2 O2 Co1 97.35(9) . . ?
C23 O3 Co1 119.80(19) . . ?
C33 O4 Co1 127.83(19) . . ?
C33 O4 Co2 128.47(18) . . ?
Co1 O4 Co2 100.55(10) . . ?
C45 O5 Co2 125.2(2) . . ?
C45 O6 Co1 127.2(2) . . ?
C9 N1 C7 106.4(2) . . ?
C9 N1 C17 111.2(2) . . ?
C7 N1 C17 107.8(2) . . ?
C9 N1 Co2 109.55(19) . . ?
C7 N1 Co2 113.07(19) . . ?
C17 N1 Co2 108.85(19) . . ?
C22 N2 C18 119.1(3) . . ?
C22 N2 Co2 125.5(2) . . ?
C18 N2 Co2 115.2(2) . . ?
C39 N3 C31 107.6(2) . . ?
C39 N3 C29 110.1(2) . . ?
C31 N3 C29 107.5(2) . . ?
C39 N3 Co1 107.17(18) . . ?
C31 N3 Co1 110.90(19) . . ?
C29 N3 Co1 113.49(18) . . ?
C44 N4 C40 119.2(3) . . ?
C44 N4 Co1 126.7(2) . . ?
C40 N4 Co1 114.0(2) . . ?
O10 Cl1 O8 108.6(2) . . ?
O10 Cl1 O7 110.9(2) . . ?
O8 Cl1 O7 109.76(17) . . ?
O10 Cl1 O9 109.81(18) . . ?
O8 Cl1 O9 109.1(2) . . ?
O7 Cl1 O9 108.74(16) . . ?
O1 C1 C2 117.9(3) . . ?
O1 C1 C6 124.2(3) . . ?
C2 C1 C6 117.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 121.6(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C8 120.7(3) . . ?
C3 C4 C8 122.2(3) . . ?
C4 C5 C6 122.7(3) . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 C7 121.6(3) . . ?
C5 C6 C7 119.1(3) . . ?
C6 C7 N1 113.0(3) . . ?
C10 C9 N1 113.6(3) . . ?
C11 C10 C15 119.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C15 C10 C9 119.3(3) . . ?
C10 C11 C12 121.9(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 C16 121.7(3) . . ?
C11 C12 C16 120.7(3) . . ?
C12 C13 C14 122.0(3) . . ?
C13 C14 C15 119.9(3) . . ?
O2 C15 C10 117.9(3) . . ?
O2 C15 C14 123.4(3) . . ?
C10 C15 C14 118.6(3) . . ?
C18 C17 N1 110.5(3) . . ?
N2 C18 C19 121.5(3) . . ?
N2 C18 C17 115.0(3) . . ?
C19 C18 C17 123.4(3) . . ?
C18 C19 C20 119.4(3) . . ?
C21 C20 C19 118.8(3) . . ?
C20 C21 C22 119.8(3) . . ?
N2 C22 C21 121.3(3) . . ?
O3 C23 C24 121.1(3) . . ?
O3 C23 C28 120.2(3) . . ?
C24 C23 C28 118.7(3) . . ?
C25 C24 C23 119.6(3) . . ?
C26 C25 C24 121.9(3) . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C30 121.5(3) . . ?
C27 C26 C30 120.5(3) . . ?
C28 C27 C26 121.3(3) . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 C29 122.9(3) . . ?
C23 C28 C29 116.3(3) . . ?
C28 C29 N3 113.5(3) . . ?
C32 C31 N3 113.3(2) . . ?
C33 C32 C37 119.3(3) . . ?
C33 C32 C31 121.2(3) . . ?
C37 C32 C31 119.5(3) . . ?
O4 C33 C32 121.3(3) . . ?
O4 C33 C34 119.2(3) . . ?
C32 C33 C34 119.4(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 121.4(3) . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 C38 122.4(3) . . ?
C35 C36 C38 119.8(3) . . ?
C36 C37 C32 122.1(3) . . ?
C40 C39 N3 110.8(2) . . ?
N4 C40 C41 121.7(3) . . ?
N4 C40 C39 114.9(3) . . ?
C41 C40 C39 123.2(3) . . ?
C42 C41 C40 119.3(3) . . ?
C41 C42 C43 119.2(3) . . ?
C44 C43 C42 118.9(3) . . ?
N4 C44 C43 121.7(3) . . ?
O6 C45 O5 128.1(3) . . ?
O1S C1S C3S 108.6(4) . . ?
C4S C2S O1S 110.7(5) . . ?
C1S O1S C2S 113.5(4) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.253


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_scd_68_1_p-1_new_sqd
_database_code_depnum_ccdc_archive 'CCDC 1443368'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_scd_68_1_p-1_new_sqd 
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is due to the inclusion of two diethylether molecules in the formula, detected by thermogravimetry but not clearly found in the fourier map and then the atom list.
;
_vrf_DENSD01_scd_68_1_p-1_new_sqd 
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: This is due to the inclusion of two diethylether molecules in the formula, detected by thermogravimetry but not clearly found in the fourier map and then the atom list.
;
_vrf_PLAT046_scd_68_1_p-1_new_sqd 
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.413
RESPONSE: This is due to the inclusion of two diethylether molecules in the formula, detected by thermogravimetry but not clearly found in the fourier map and then the atom list.
;
_vrf_ABSMU01_scd_68_1_p-1_new_sqd 
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: This is due to the inclusion of two diethylether molecules in the formula, detected by thermogravimetry but not clearly found in the fourier map and then the atom list.
;
# Added during the CSD deposition process: Friday 08 April 2016 01:09 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 Mn3 N4 O10, (C4 H10 O)2'
_chemical_formula_sum            'C58 H76 Mn3 N4 O12'
_chemical_formula_weight         1186.06

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.026 0.450 0.247 315.1 112.5
2 0.026 0.550 0.753 315.0 119.5
_platon_squeeze_details          
;
From thermogravimetry experiences, the 13.3% of weight loss at 55°C is attributed
to two solvating ether molecules per trimer, which are incorporated into 
the reported formula
;

_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, -z'

_cell_length_a                   11.829(4)
_cell_length_b                   12.643(4)
_cell_length_c                   21.233(6)
_cell_angle_alpha                78.054(13)
_cell_angle_beta                 89.491(13)
_cell_angle_gamma                64.271(11)
_cell_volume                     2787.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1037.81
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19768
_diffrn_reflns_av_unetI/netI     0.1459
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10747
_reflns_number_gt                7131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1995P)²+12.9173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difference
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.1307
_refine_ls_wR_factor_ref         0.3482
_refine_ls_wR_factor_gt          0.3185
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.73370(8) 0.87789(10) 0.42727(5) 0.0156(3) Uani 1 1 d . . . . .
Mn2 Mn 0.5000 1.0000 0.5000 0.0172(4) Uani 1 2 d S . P . .
Mn3 Mn 0.5000 0.5000 0.0000 0.0178(4) Uani 1 2 d S . P . .
Mn4 Mn 0.75897(9) 0.31181(10) 0.07307(5) 0.0206(3) Uani 1 1 d . . . . .
O1 O 0.8872(5) 0.8862(5) 0.4223(3) 0.0267(12) Uani 1 1 d . . . . .
O2 O 0.5708(4) 0.8743(5) 0.4367(2) 0.0177(11) Uani 1 1 d . . . . .
O3 O 0.5907(4) 0.3218(5) 0.0619(2) 0.0195(11) Uani 1 1 d . . . . .
O4 O 0.9182(5) 0.3067(6) 0.0780(3) 0.0380(16) Uani 1 1 d . . . . .
O5 O 0.6977(5) 0.9432(5) 0.5015(3) 0.0259(13) Uani 1 1 d . . . . .
O6 O 0.4740(5) 1.1370(5) 0.4127(3) 0.0243(12) Uani 1 1 d . . . . .
O7 O 0.6361(5) 1.0485(5) 0.3560(3) 0.0242(12) Uani 1 1 d . . . . .
O8 O 0.5058(5) 0.5677(5) 0.0846(3) 0.0273(12) Uani 1 1 d . . . . .
O9 O 0.6867(5) 0.4291(5) 0.1394(3) 0.0330(14) Uani 1 1 d . . . . .
O10 O 0.7038(5) 0.4387(5) -0.0029(3) 0.0248(12) Uani 1 1 d . . . . .
N1 N 0.8093(5) 0.6818(5) 0.4827(3) 0.0205(13) Uani 1 1 d . . . . .
N2 N 0.7742(5) 0.7846(6) 0.3521(3) 0.0185(13) Uani 1 1 d . . . . .
N3 N 0.8152(5) 0.1547(6) 0.0233(3) 0.0250(15) Uani 1 1 d . . . . .
N4 N 0.8137(5) 0.1646(6) 0.1533(3) 0.0206(13) Uani 1 1 d . . . . .
C1 C 0.9705(6) 0.8630(6) 0.3798(4) 0.0190(15) Uani 1 1 d . . . . .
C2 C 1.0846(6) 0.8671(7) 0.3930(4) 0.0229(16) Uani 1 1 d . . . . .
H2 H 1.0985 0.8872 0.4309 0.027 Uiso 1 1 calc R U . . .
C3 C 1.1774(6) 0.8411(7) 0.3496(4) 0.0235(17) Uani 1 1 d . . . . .
H3 H 1.2524 0.8433 0.3599 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1624(7) 0.8127(8) 0.2929(4) 0.0282(18) Uani 1 1 d . . . . .
C5 C 1.0486(6) 0.8088(7) 0.2791(4) 0.0218(16) Uani 1 1 d . . . . .
H5 H 1.0360 0.7890 0.2408 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9537(6) 0.8339(7) 0.3212(4) 0.0205(15) Uani 1 1 d . . . . .
C7 C 0.8306(6) 0.8407(7) 0.3005(3) 0.0217(16) Uani 1 1 d . . . . .
H7A H 0.8418 0.8013 0.2647 0.026 Uiso 1 1 calc R U . . .
H7B H 0.7717 0.9247 0.2848 0.026 Uiso 1 1 calc R U . . .
C8 C 1.2617(7) 0.7892(9) 0.2441(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 1.2528 0.8647 0.2181 0.057 Uiso 1 1 calc R U . . .
H8B H 1.2503 0.7421 0.2169 0.057 Uiso 1 1 calc R U . . .
H8C H 1.3443 0.7462 0.2668 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7912(7) 0.6474(8) 0.5438(4) 0.0289(18) Uani 1 1 d . . . . .
H11 H 0.7666 0.7022 0.5704 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8092(8) 0.5275(9) 0.5690(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.7978 0.5031 0.6120 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8429(7) 0.4496(8) 0.5300(5) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.8556 0.3707 0.5462 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8592(7) 0.4869(8) 0.4645(5) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.8812 0.4345 0.4367 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8404(6) 0.6076(6) 0.4432(4) 0.0199(15) Uani 1 1 d . . . . .
C16 C 0.8611(6) 0.6547(7) 0.3752(4) 0.0225(16) Uani 1 1 d . . . . .
H16A H 0.9476 0.6434 0.3738 0.027 Uiso 1 1 calc R U . . .
H16B H 0.8476 0.6095 0.3468 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5448(6) 0.7867(7) 0.4233(4) 0.0200(15) Uani 1 1 d . . . . .
C22 C 0.4809(6) 0.7369(7) 0.4653(4) 0.0210(15) Uani 1 1 d . . . . .
H22 H 0.4569 0.7631 0.5033 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4525(7) 0.6481(8) 0.4510(4) 0.0249(17) Uani 1 1 d . . . . .
H23 H 0.4059 0.6182 0.4782 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4948(7) 0.6028(7) 0.3947(4) 0.0248(17) Uani 1 1 d . . . . .
C25 C 0.5600(7) 0.6533(7) 0.3547(4) 0.0232(16) Uani 1 1 d . . . . .
H25 H 0.5883 0.6249 0.3178 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5845(6) 0.7444(7) 0.3677(4) 0.0196(15) Uani 1 1 d . . . . .
C27 C 0.6526(6) 0.8007(7) 0.3224(3) 0.0183(15) Uani 1 1 d . . . . .
H27A H 0.6688 0.7656 0.2848 0.022 Uiso 1 1 calc R U . . .
H27B H 0.5981 0.8862 0.3077 0.022 Uiso 1 1 calc R U . . .
C28 C 0.4634(10) 0.5105(10) 0.3771(5) 0.042(2) Uani 1 1 d . . . . .
H28A H 0.4287 0.4779 0.4126 0.063 Uiso 1 1 calc R U . . .
H28B H 0.5385 0.4471 0.3673 0.063 Uiso 1 1 calc R U . . .
H28C H 0.4029 0.5468 0.3399 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5673(6) 0.2238(7) 0.0770(3) 0.0186(15) Uani 1 1 d . . . . .
C32 C 0.4951(6) 0.2027(7) 0.0343(4) 0.0205(15) Uani 1 1 d . . . . .
H32 H 0.4635 0.2556 -0.0058 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4700(7) 0.1046(7) 0.0505(4) 0.0247(17) Uani 1 1 d . . . . .
H33 H 0.4186 0.0935 0.0222 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5215(6) 0.0205(7) 0.1100(4) 0.0242(16) Uani 1 1 d . . . . .
C35 C 0.5946(6) 0.0409(7) 0.1504(4) 0.0199(15) Uani 1 1 d . . . . .
H35 H 0.6300 -0.0146 0.1894 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6188(6) 0.1405(7) 0.1360(3) 0.0172(14) Uani 1 1 d . . . . .
C37 C 0.6962(6) 0.1649(7) 0.1805(4) 0.0198(15) Uani 1 1 d . . . . .
H37A H 0.7193 0.1044 0.2207 0.024 Uiso 1 1 calc R U . . .
H37B H 0.6457 0.2428 0.1903 0.024 Uiso 1 1 calc R U . . .
C38 C 0.4931(8) -0.0880(8) 0.1276(4) 0.0318(19) Uani 1 1 d . . . . .
H38A H 0.5647 -0.1554 0.1528 0.048 Uiso 1 1 calc R U . . .
H38B H 0.4753 -0.1081 0.0889 0.048 Uiso 1 1 calc R U . . .
H38C H 0.4213 -0.0689 0.1524 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7849(7) 0.1607(9) -0.0374(4) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.7509 0.2346 -0.0669 0.044 Uiso 1 1 calc R U . . .
C42 C 0.8041(9) 0.0545(13) -0.0577(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.7834 0.0591 -0.1006 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8530(9) -0.0547(12) -0.0146(5) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.8674 -0.1246 -0.0280 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8812(8) -0.0595(9) 0.0510(5) 0.036(2) Uani 1 1 d . . . . .
H44 H 0.9135 -0.1315 0.0821 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8583(6) 0.0482(8) 0.0659(4) 0.0276(18) Uani 1 1 d . . . . .
C46 C 0.8928(7) 0.0492(7) 0.1355(4) 0.0237(17) Uani 1 1 d . . . . .
H46A H 0.8837 -0.0154 0.1652 0.028 Uiso 1 1 calc R U . . .
H46B H 0.9805 0.0338 0.1399 0.028 Uiso 1 1 calc R U . . .
C51 C 1.0103(7) 0.2524(7) 0.1250(4) 0.0256(17) Uani 1 1 d . . . . .
C52 C 1.1224(6) 0.2636(7) 0.1131(4) 0.0221(16) Uani 1 1 d . . . . .
H52 H 1.1273 0.3105 0.0741 0.027 Uiso 1 1 calc R U . . .
C53 C 1.2265(6) 0.2048(7) 0.1595(4) 0.0235(17) Uani 1 1 d . . . . .
H53 H 1.2999 0.2129 0.1510 0.028 Uiso 1 1 calc R U . . .
C54 C 1.2210(7) 0.1348(8) 0.2175(4) 0.0271(18) Uani 1 1 d . . . . .
C55 C 1.1104(6) 0.1249(7) 0.2302(4) 0.0219(16) Uani 1 1 d . . . . .
H55 H 1.1071 0.0771 0.2692 0.026 Uiso 1 1 calc R U . . .
C56 C 1.0050(6) 0.1845(7) 0.1863(4) 0.0214(16) Uani 1 1 d . . . . .
C57 C 0.8855(7) 0.1776(8) 0.2056(4) 0.0238(16) Uani 1 1 d . . . . .
H57A H 0.9063 0.1095 0.2420 0.029 Uiso 1 1 calc R U . . .
H57B H 0.8321 0.2499 0.2200 0.029 Uiso 1 1 calc R U . . .
C61 C 0.5824(8) 0.5225(7) 0.1325(4) 0.0268(17) Uani 1 1 d . . . . .
C62 C 0.5557(10) 0.5835(10) 0.1873(5) 0.048(3) Uani 1 1 d . . . . .
H62A H 0.5027 0.6680 0.1715 0.072 Uiso 1 1 calc R U . . .
H62B H 0.6334 0.5723 0.2077 0.072 Uiso 1 1 calc R U . . .
H62C H 0.5137 0.5496 0.2181 0.072 Uiso 1 1 calc R U . . .
C63 C 0.7624(9) 0.5139(11) -0.0172(7) 0.065(4) Uani 1 1 d . . . . .
H63A H 0.8495 0.4671 -0.0225 0.098 Uiso 1 1 calc R U . . .
H63B H 0.7562 0.5538 0.0174 0.098 Uiso 1 1 calc R U . . .
H63C H 0.7219 0.5730 -0.0565 0.098 Uiso 1 1 calc R U . . .
C64 C 0.5357(6) 1.1359(7) 0.3642(4) 0.0200(15) Uani 1 1 d . . . . .
C65 C 0.4847(8) 1.2477(7) 0.3093(5) 0.034(2) Uani 1 1 d . . . . .
H65A H 0.4038 1.3043 0.3181 0.051 Uiso 1 1 calc R U . . .
H65B H 0.4765 1.2256 0.2695 0.051 Uiso 1 1 calc R U . . .
H65C H 0.5418 1.2839 0.3055 0.051 Uiso 1 1 calc R U . . .
C66 C 0.7791(9) 0.9592(12) 0.5402(6) 0.055(3) Uani 1 1 d . . . . .
H66A H 0.8225 0.8873 0.5734 0.082 Uiso 1 1 calc R U . . .
H66B H 0.7323 1.0257 0.5598 0.082 Uiso 1 1 calc R U . . .
H66C H 0.8392 0.9756 0.5145 0.082 Uiso 1 1 calc R U . . .
C58 C 1.3346(7) 0.0677(9) 0.2681(5) 0.037(2) Uani 1 1 d . . . . .
H58A H 1.3224 0.1104 0.3019 0.056 Uiso 1 1 calc R U . . .
H58B H 1.4094 0.0624 0.2481 0.056 Uiso 1 1 calc R U . . .
H58C H 1.3432 -0.0120 0.2859 0.056 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
Mn1 O1 1.865(5) . ?
Mn1 O5 1.890(5) . ?
Mn1 O2 1.954(5) . ?
Mn1 N2 2.107(6) . ?
Mn1 O7 2.189(5) . ?
Mn1 N1 2.284(6) . ?
Mn1 Mn2 3.1011(12) . ?
Mn2 O5 2.126(5) 2_676 ?
Mn2 O5 2.126(5) . ?
Mn2 O2 2.177(5) . ?
Mn2 O2 2.177(5) 2_676 ?
Mn2 O6 2.180(6) . ?
Mn2 O6 2.180(6) 2_676 ?
Mn2 Mn1 3.1011(12) 2_676 ?
Mn3 O3 2.158(5) 2_665 ?
Mn3 O3 2.158(5) . ?
Mn3 O8 2.157(6) 2_665 ?
Mn3 O8 2.157(6) . ?
Mn3 O10 2.194(5) 2_665 ?
Mn3 O10 2.194(5) . ?
Mn3 Mn4 3.1114(13) 2_665 ?
Mn3 Mn4 3.1114(13) . ?
Mn4 O4 1.860(5) . ?
Mn4 O10 1.907(5) . ?
Mn4 O3 1.953(5) . ?
Mn4 N4 2.108(6) . ?
Mn4 O9 2.158(6) . ?
Mn4 N3 2.283(7) . ?
O1 C1 1.310(9) . ?
O2 C21 1.354(9) . ?
O3 C31 1.359(9) . ?
O4 C51 1.320(9) . ?
O5 C66 1.376(10) . ?
O6 C64 1.255(9) . ?
O7 C64 1.264(9) . ?
O8 C61 1.228(10) . ?
O9 C61 1.267(10) . ?
O10 C63 1.388(12) . ?
N1 C15 1.320(10) . ?
N1 C11 1.328(11) . ?
N2 C16 1.485(10) . ?
N2 C27 1.489(8) . ?
N2 C7 1.492(10) . ?
N3 C41 1.319(11) . ?
N3 C45 1.341(11) . ?
N4 C46 1.478(10) . ?
N4 C57 1.482(9) . ?
N4 C37 1.500(9) . ?
C1 C2 1.406(9) . ?
C1 C6 1.406(10) . ?
C2 C3 1.399(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(10) . ?
C4 C8 1.531(11) . ?
C5 C6 1.397(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.487(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.420(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.503(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 C22 1.391(11) . ?
C21 C26 1.390(10) . ?
C22 C23 1.391(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.425(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(11) . ?
C24 C28 1.483(11) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.510(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.391(10) . ?
C31 C36 1.401(10) . ?
C32 C33 1.374(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(10) . ?
C34 C38 1.523(11) . ?
C35 C36 1.383(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.486(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.419(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(18) . ?
C42 H42 0.9300 . ?
C43 C44 1.417(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.540(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 C52 1.409(10) . ?
C51 C56 1.419(12) . ?
C52 C53 1.401(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(10) . ?
C54 C58 1.528(10) . ?
C55 C56 1.381(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.502(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C61 C62 1.484(12) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.521(11) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 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
O1 Mn1 O5 92.9(2) . . ?
O1 Mn1 O2 176.5(2) . . ?
O5 Mn1 O2 83.6(2) . . ?
O1 Mn1 N2 90.4(2) . . ?
O5 Mn1 N2 172.5(3) . . ?
O2 Mn1 N2 93.0(2) . . ?
O1 Mn1 O7 92.4(2) . . ?
O5 Mn1 O7 96.8(2) . . ?
O2 Mn1 O7 87.7(2) . . ?
N2 Mn1 O7 89.7(2) . . ?
O1 Mn1 N1 97.8(2) . . ?
O5 Mn1 N1 95.2(3) . . ?
O2 Mn1 N1 83.0(2) . . ?
N2 Mn1 N1 77.7(2) . . ?
O7 Mn1 N1 163.8(2) . . ?
O1 Mn1 Mn2 132.45(17) . . ?
O5 Mn1 Mn2 42.30(14) . . ?
O2 Mn1 Mn2 44.15(14) . . ?
N2 Mn1 Mn2 136.15(15) . . ?
O7 Mn1 Mn2 81.09(14) . . ?
N1 Mn1 Mn2 100.92(16) . . ?
O5 Mn2 O5 180.0 2_676 . ?
O5 Mn2 O2 106.86(18) 2_676 . ?
O5 Mn2 O2 73.14(18) . . ?
O5 Mn2 O2 73.14(18) 2_676 2_676 ?
O5 Mn2 O2 106.86(18) . 2_676 ?
O2 Mn2 O2 180.0 . 2_676 ?
O5 Mn2 O6 91.0(2) 2_676 . ?
O5 Mn2 O6 89.0(2) . . ?
O2 Mn2 O6 84.7(2) . . ?
O2 Mn2 O6 95.3(2) 2_676 . ?
O5 Mn2 O6 89.0(2) 2_676 2_676 ?
O5 Mn2 O6 91.0(2) . 2_676 ?
O2 Mn2 O6 95.3(2) . 2_676 ?
O2 Mn2 O6 84.7(2) 2_676 2_676 ?
O6 Mn2 O6 180.0 . 2_676 ?
O5 Mn2 Mn1 36.77(13) 2_676 2_676 ?
O5 Mn2 Mn1 143.23(13) . 2_676 ?
O2 Mn2 Mn1 141.30(12) . 2_676 ?
O2 Mn2 Mn1 38.70(12) 2_676 2_676 ?
O6 Mn2 Mn1 103.88(13) . 2_676 ?
O6 Mn2 Mn1 76.12(13) 2_676 2_676 ?
O5 Mn2 Mn1 143.23(13) 2_676 . ?
O5 Mn2 Mn1 36.77(13) . . ?
O2 Mn2 Mn1 38.70(12) . . ?
O2 Mn2 Mn1 141.29(12) 2_676 . ?
O6 Mn2 Mn1 76.12(13) . . ?
O6 Mn2 Mn1 103.88(13) 2_676 . ?
Mn1 Mn2 Mn1 180.0 2_676 . ?
O3 Mn3 O3 180.0 2_665 . ?
O3 Mn3 O8 86.9(2) 2_665 2_665 ?
O3 Mn3 O8 93.1(2) . 2_665 ?
O3 Mn3 O8 93.1(2) 2_665 . ?
O3 Mn3 O8 86.9(2) . . ?
O8 Mn3 O8 180.0 2_665 . ?
O3 Mn3 O10 73.06(19) 2_665 2_665 ?
O3 Mn3 O10 106.94(19) . 2_665 ?
O8 Mn3 O10 89.9(2) 2_665 2_665 ?
O8 Mn3 O10 90.1(2) . 2_665 ?
O3 Mn3 O10 106.94(19) 2_665 . ?
O3 Mn3 O10 73.06(19) . . ?
O8 Mn3 O10 90.1(2) 2_665 . ?
O8 Mn3 O10 89.9(2) . . ?
O10 Mn3 O10 180.0 2_665 . ?
O3 Mn3 Mn4 38.40(13) 2_665 2_665 ?
O3 Mn3 Mn4 141.60(13) . 2_665 ?
O8 Mn3 Mn4 77.36(14) 2_665 2_665 ?
O8 Mn3 Mn4 102.64(14) . 2_665 ?
O10 Mn3 Mn4 37.32(14) 2_665 2_665 ?
O10 Mn3 Mn4 142.68(14) . 2_665 ?
O3 Mn3 Mn4 141.60(13) 2_665 . ?
O3 Mn3 Mn4 38.40(13) . . ?
O8 Mn3 Mn4 102.64(14) 2_665 . ?
O8 Mn3 Mn4 77.36(14) . . ?
O10 Mn3 Mn4 142.68(14) 2_665 . ?
O10 Mn3 Mn4 37.32(14) . . ?
Mn4 Mn3 Mn4 180.0 2_665 . ?
O4 Mn4 O10 92.3(2) . . ?
O4 Mn4 O3 176.3(2) . . ?
O10 Mn4 O3 84.3(2) . . ?
O4 Mn4 N4 90.8(2) . . ?
O10 Mn4 N4 175.5(2) . . ?
O3 Mn4 N4 92.5(2) . . ?
O4 Mn4 O9 94.1(3) . . ?
O10 Mn4 O9 95.2(2) . . ?
O3 Mn4 O9 87.8(2) . . ?
N4 Mn4 O9 87.9(2) . . ?
O4 Mn4 N3 95.7(3) . . ?
O10 Mn4 N3 97.7(2) . . ?
O3 Mn4 N3 83.3(2) . . ?
N4 Mn4 N3 78.7(2) . . ?
O9 Mn4 N3 163.5(2) . . ?
O4 Mn4 Mn3 133.88(19) . . ?
O10 Mn4 Mn3 44.21(15) . . ?
O3 Mn4 Mn3 43.34(15) . . ?
N4 Mn4 Mn3 133.68(16) . . ?
O9 Mn4 Mn3 78.87(14) . . ?
N3 Mn4 Mn3 103.51(15) . . ?
C1 O1 Mn1 132.1(5) . . ?
C21 O2 Mn1 124.0(4) . . ?
C21 O2 Mn2 135.4(4) . . ?
Mn1 O2 Mn2 97.15(19) . . ?
C31 O3 Mn4 122.8(4) . . ?
C31 O3 Mn3 136.4(4) . . ?
Mn4 O3 Mn3 98.3(2) . . ?
C51 O4 Mn4 130.6(6) . . ?
C66 O5 Mn1 127.3(5) . . ?
C66 O5 Mn2 131.4(5) . . ?
Mn1 O5 Mn2 100.9(2) . . ?
C64 O6 Mn2 132.2(5) . . ?
C64 O7 Mn1 124.6(5) . . ?
C61 O8 Mn3 130.0(5) . . ?
C61 O9 Mn4 127.1(5) . . ?
C63 O10 Mn4 120.7(6) . . ?
C63 O10 Mn3 124.9(5) . . ?
Mn4 O10 Mn3 98.5(2) . . ?
C15 N1 C11 121.4(7) . . ?
C15 N1 Mn1 111.6(5) . . ?
C11 N1 Mn1 124.4(5) . . ?
C16 N2 C27 110.8(6) . . ?
C16 N2 C7 109.4(6) . . ?
C27 N2 C7 106.6(5) . . ?
C16 N2 Mn1 112.4(5) . . ?
C27 N2 Mn1 107.9(4) . . ?
C7 N2 Mn1 109.7(4) . . ?
C41 N3 C45 119.1(8) . . ?
C41 N3 Mn4 127.0(6) . . ?
C45 N3 Mn4 112.1(5) . . ?
C46 N4 C57 108.1(6) . . ?
C46 N4 C37 111.4(6) . . ?
C57 N4 C37 106.3(6) . . ?
C46 N4 Mn4 111.7(5) . . ?
C57 N4 Mn4 111.5(5) . . ?
C37 N4 Mn4 107.7(4) . . ?
O1 C1 C2 118.4(7) . . ?
O1 C1 C6 124.3(6) . . ?
C2 C1 C6 117.3(7) . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 122.7(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 C8 122.7(7) . . ?
C5 C4 C8 120.1(8) . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.4(6) . . ?
C5 C6 C7 118.9(7) . . ?
C1 C6 C7 120.4(6) . . ?
C6 C7 N2 114.6(6) . . ?
C6 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 120.4(8) . . ?
N1 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.3(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 117.0(8) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
N1 C15 C14 121.5(8) . . ?
N1 C15 C16 117.2(7) . . ?
C14 C15 C16 121.3(7) . . ?
N2 C16 C15 111.1(6) . . ?
N2 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O2 C21 C22 120.5(7) . . ?
O2 C21 C26 119.8(7) . . ?
C22 C21 C26 119.7(7) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 C28 120.8(7) . . ?
C23 C24 C28 121.5(8) . . ?
C26 C25 C24 122.4(7) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 119.6(7) . . ?
C25 C26 C27 121.6(6) . . ?
C21 C26 C27 118.8(6) . . ?
N2 C27 C26 113.7(6) . . ?
N2 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
N2 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C31 C32 121.3(7) . . ?
O3 C31 C36 119.7(6) . . ?
C32 C31 C36 119.0(7) . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 117.9(7) . . ?
C35 C34 C38 122.0(7) . . ?
C33 C34 C38 120.1(7) . . ?
C34 C35 C36 122.9(7) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C31 118.9(6) . . ?
C35 C36 C37 123.3(7) . . ?
C31 C36 C37 117.8(6) . . ?
C36 C37 N4 113.2(6) . . ?
C36 C37 H37A 108.9 . . ?
N4 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
N4 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C41 C42 120.1(10) . . ?
N3 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.5(9) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 118.9(10) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 116.2(10) . . ?
C45 C44 H44 121.9 . . ?
C43 C44 H44 121.9 . . ?
N3 C45 C44 125.1(8) . . ?
N3 C45 C46 115.6(7) . . ?
C44 C45 C46 119.1(8) . . ?
N4 C46 C45 112.9(6) . . ?
N4 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
N4 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
O4 C51 C52 116.9(7) . . ?
O4 C51 C56 125.3(7) . . ?
C52 C51 C56 117.8(6) . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.6(7) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.4(7) . . ?
C53 C54 C58 121.3(7) . . ?
C55 C54 C58 119.3(8) . . ?
C56 C55 C54 121.5(8) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C51 120.1(7) . . ?
C55 C56 C57 118.4(7) . . ?
C51 C56 C57 121.5(6) . . ?
N4 C57 C56 114.1(6) . . ?
N4 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
N4 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
O8 C61 O9 126.2(8) . . ?
O8 C61 C62 118.5(8) . . ?
O9 C61 C62 115.3(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10 C63 H63A 109.5 . . ?
O10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O6 C64 O7 125.8(7) . . ?
O6 C64 C65 117.9(7) . . ?
O7 C64 C65 116.3(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O5 C66 H66A 109.5 . . ?
O5 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O5 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
O5 Mn1 O1 C1 -175.3(7) . . . . ?
N2 Mn1 O1 C1 11.4(7) . . . . ?
O7 Mn1 O1 C1 -78.3(7) . . . . ?
N1 Mn1 O1 C1 89.0(7) . . . . ?
Mn2 Mn1 O1 C1 -158.4(6) . . . . ?
O10 Mn4 O4 C51 167.6(8) . . . . ?
N4 Mn4 O4 C51 -15.7(8) . . . . ?
O9 Mn4 O4 C51 72.2(8) . . . . ?
N3 Mn4 O4 C51 -94.4(8) . . . . ?
Mn3 Mn4 O4 C51 150.7(7) . . . . ?
O1 Mn1 O5 C66 -12.4(9) . . . . ?
O2 Mn1 O5 C66 167.9(9) . . . . ?
O7 Mn1 O5 C66 -105.1(9) . . . . ?
N1 Mn1 O5 C66 85.6(9) . . . . ?
Mn2 Mn1 O5 C66 -173.9(10) . . . . ?
O1 Mn1 O5 Mn2 161.4(3) . . . . ?
O2 Mn1 O5 Mn2 -18.2(2) . . . . ?
O7 Mn1 O5 Mn2 68.7(3) . . . . ?
N1 Mn1 O5 Mn2 -100.5(3) . . . . ?
Mn1 O1 C1 C2 -174.0(5) . . . . ?
Mn1 O1 C1 C6 5.9(12) . . . . ?
O1 C1 C2 C3 178.9(7) . . . . ?
C6 C1 C2 C3 -1.0(11) . . . . ?
C1 C2 C3 C4 1.0(12) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C2 C3 C4 C8 177.5(8) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C8 C4 C5 C6 -177.7(8) . . . . ?
C4 C5 C6 C1 -0.6(12) . . . . ?
C4 C5 C6 C7 173.7(8) . . . . ?
O1 C1 C6 C5 -179.1(7) . . . . ?
C2 C1 C6 C5 0.8(11) . . . . ?
O1 C1 C6 C7 6.7(12) . . . . ?
C2 C1 C6 C7 -173.4(7) . . . . ?
C5 C6 C7 N2 139.6(7) . . . . ?
C1 C6 C7 N2 -46.1(10) . . . . ?
C16 N2 C7 C6 -60.4(8) . . . . ?
C27 N2 C7 C6 179.8(6) . . . . ?
Mn1 N2 C7 C6 63.3(7) . . . . ?
C15 N1 C11 C12 2.2(11) . . . . ?
Mn1 N1 C11 C12 162.1(5) . . . . ?
N1 C11 C12 C13 -1.0(11) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
C11 N1 C15 C14 -1.7(10) . . . . ?
Mn1 N1 C15 C14 -163.9(5) . . . . ?
C11 N1 C15 C16 -178.9(6) . . . . ?
Mn1 N1 C15 C16 18.9(7) . . . . ?
C13 C14 C15 N1 0.1(10) . . . . ?
C13 C14 C15 C16 177.2(6) . . . . ?
C27 N2 C16 C15 -87.7(7) . . . . ?
C7 N2 C16 C15 155.0(6) . . . . ?
Mn1 N2 C16 C15 33.0(7) . . . . ?
N1 C15 C16 N2 -34.9(8) . . . . ?
C14 C15 C16 N2 147.9(6) . . . . ?
Mn1 O2 C21 C22 135.5(6) . . . . ?
Mn2 O2 C21 C22 -18.5(10) . . . . ?
Mn1 O2 C21 C26 -43.2(8) . . . . ?
Mn2 O2 C21 C26 162.9(5) . . . . ?
O2 C21 C22 C23 179.0(6) . . . . ?
C26 C21 C22 C23 -2.3(11) . . . . ?
C21 C22 C23 C24 3.4(11) . . . . ?
C22 C23 C24 C25 -2.2(11) . . . . ?
C22 C23 C24 C28 -178.4(8) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C28 C24 C25 C26 176.2(8) . . . . ?
C24 C25 C26 C21 1.1(11) . . . . ?
C24 C25 C26 C27 -178.2(7) . . . . ?
O2 C21 C26 C25 178.7(6) . . . . ?
C22 C21 C26 C25 0.1(10) . . . . ?
O2 C21 C26 C27 -1.9(9) . . . . ?
C22 C21 C26 C27 179.4(6) . . . . ?
C16 N2 C27 C26 58.8(8) . . . . ?
C7 N2 C27 C26 177.8(6) . . . . ?
Mn1 N2 C27 C26 -64.5(6) . . . . ?
C25 C26 C27 N2 -118.3(7) . . . . ?
C21 C26 C27 N2 62.4(8) . . . . ?
Mn4 O3 C31 C32 -132.1(6) . . . . ?
Mn3 O3 C31 C32 25.7(10) . . . . ?
Mn4 O3 C31 C36 46.5(8) . . . . ?
Mn3 O3 C31 C36 -155.7(5) . . . . ?
O3 C31 C32 C33 -178.7(7) . . . . ?
C36 C31 C32 C33 2.7(10) . . . . ?
C31 C32 C33 C34 -2.7(11) . . . . ?
C32 C33 C34 C35 0.9(11) . . . . ?
C32 C33 C34 C38 180.0(7) . . . . ?
C33 C34 C35 C36 0.8(11) . . . . ?
C38 C34 C35 C36 -178.2(7) . . . . ?
C34 C35 C36 C31 -0.8(11) . . . . ?
C34 C35 C36 C37 178.5(7) . . . . ?
O3 C31 C36 C35 -179.6(6) . . . . ?
C32 C31 C36 C35 -1.0(10) . . . . ?
O3 C31 C36 C37 1.0(10) . . . . ?
C32 C31 C36 C37 179.6(6) . . . . ?
C35 C36 C37 N4 117.0(7) . . . . ?
C31 C36 C37 N4 -63.6(8) . . . . ?
C46 N4 C37 C36 -56.9(8) . . . . ?
C57 N4 C37 C36 -174.3(6) . . . . ?
Mn4 N4 C37 C36 66.0(7) . . . . ?
C45 N3 C41 C42 -3.2(11) . . . . ?
Mn4 N3 C41 C42 -166.7(6) . . . . ?
N3 C41 C42 C43 0.6(13) . . . . ?
C41 C42 C43 C44 1.5(14) . . . . ?
C42 C43 C44 C45 -0.9(13) . . . . ?
C41 N3 C45 C44 4.0(11) . . . . ?
Mn4 N3 C45 C44 169.8(6) . . . . ?
C41 N3 C45 C46 179.3(7) . . . . ?
Mn4 N3 C45 C46 -14.9(7) . . . . ?
C43 C44 C45 N3 -1.9(12) . . . . ?
C43 C44 C45 C46 -177.0(7) . . . . ?
C57 N4 C46 C45 -155.4(6) . . . . ?
C37 N4 C46 C45 88.2(7) . . . . ?
Mn4 N4 C46 C45 -32.3(7) . . . . ?
N3 C45 C46 N4 31.8(9) . . . . ?
C44 C45 C46 N4 -152.7(7) . . . . ?
Mn4 O4 C51 C52 178.5(6) . . . . ?
Mn4 O4 C51 C56 -1.7(13) . . . . ?
O4 C51 C52 C53 -177.4(7) . . . . ?
C56 C51 C52 C53 2.8(11) . . . . ?
C51 C52 C53 C54 0.1(12) . . . . ?
C52 C53 C54 C55 -1.2(12) . . . . ?
C52 C53 C54 C58 178.6(8) . . . . ?
C53 C54 C55 C56 -0.6(12) . . . . ?
C58 C54 C55 C56 179.6(8) . . . . ?
C54 C55 C56 C51 3.5(12) . . . . ?
C54 C55 C56 C57 -175.1(7) . . . . ?
O4 C51 C56 C55 175.7(8) . . . . ?
C52 C51 C56 C55 -4.5(11) . . . . ?
O4 C51 C56 C57 -5.7(13) . . . . ?
C52 C51 C56 C57 174.1(7) . . . . ?
C46 N4 C57 C56 62.8(8) . . . . ?
C37 N4 C57 C56 -177.5(6) . . . . ?
Mn4 N4 C57 C56 -60.3(7) . . . . ?
C55 C56 C57 N4 -140.3(7) . . . . ?
C51 C56 C57 N4 41.1(10) . . . . ?
Mn3 O8 C61 O9 9.3(13) . . . . ?
Mn3 O8 C61 C62 -173.4(6) . . . . ?
Mn4 O9 C61 O8 -4.5(12) . . . . ?
Mn4 O9 C61 C62 178.0(6) . . . . ?
Mn2 O6 C64 O7 -2.0(11) . . . . ?
Mn2 O6 C64 C65 176.3(5) . . . . ?
Mn1 O7 C64 O6 -3.2(11) . . . . ?
Mn1 O7 C64 C65 178.5(5) . . . . ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.195


_exptl_crystal_preparation       'Magnetic properties'
