# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1434760'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 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         ?
_chemical_formula_sum            'C40 H43 Cl Co Mn N6 O6'
_chemical_formula_weight         853.12

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.5566(3)
_cell_length_b                   19.8560(7)
_cell_length_c                   11.1842(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.397(3)
_cell_angle_gamma                90
_cell_volume                     1868.99(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_absorpt_special_details   
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12300
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6236
_reflns_number_gt                5689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.008(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6236
_refine_ls_number_parameters     481
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7044(4) 0.5692(2) -0.0089(3) 0.0178(8) Uani 1 1 d . . . . .
C2 C 0.7578(5) 0.5040(2) -0.0273(3) 0.0231(9) Uani 1 1 d . . . . .
H2 H 0.6978 0.4665 -0.0084 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8960(5) 0.4930(2) -0.0726(3) 0.0268(5) Uani 1 1 d . . . . .
H3 H 0.9276 0.4481 -0.0856 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9887(5) 0.5460(2) -0.0993(3) 0.0268(5) Uani 1 1 d . . . . .
H4 H 1.0841 0.5380 -0.1292 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9400(5) 0.6102(2) -0.0816(3) 0.0215(9) Uani 1 1 d . . . . .
H5 H 1.0038 0.6470 -0.0985 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7979(4) 0.6235(2) -0.0392(3) 0.0168(8) Uani 1 1 d . . . . .
C7 C 0.7613(4) 0.6925(2) -0.0192(3) 0.0180(9) Uani 1 1 d . . . . .
H7 H 0.8359 0.7255 -0.0340 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6125(5) 0.7848(2) 0.0401(4) 0.0227(9) Uani 1 1 d . . . . .
H8A H 0.6767 0.8128 -0.0061 0.027 Uiso 1 1 calc R U . . .
H8B H 0.6452 0.7949 0.1278 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4367(4) 0.7992(2) -0.0010(4) 0.0215(9) Uani 1 1 d . . . . .
H9A H 0.4089 0.8441 0.0276 0.026 Uiso 1 1 calc R U . . .
H9B H 0.4077 0.7977 -0.0907 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2383(4) 0.7594(2) 0.1079(3) 0.0198(9) Uani 1 1 d . . . . .
H10 H 0.2067 0.8052 0.1103 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1518(4) 0.7106(2) 0.1647(3) 0.0181(8) Uani 1 1 d . . . . .
C12 C 0.0352(4) 0.7345(2) 0.2275(3) 0.0244(9) Uani 1 1 d . . . . .
H12 H 0.0193 0.7817 0.2326 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0565(5) 0.6917(2) 0.2816(4) 0.0268(5) Uani 1 1 d . . . . .
H13 H -0.1337 0.7088 0.3250 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0345(5) 0.6228(2) 0.2719(4) 0.0268(5) Uani 1 1 d . . . . .
H14 H -0.0992 0.5927 0.3074 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0797(5) 0.5974(2) 0.2117(3) 0.0228(9) Uani 1 1 d . . . . .
H15 H 0.0923 0.5500 0.2067 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1777(4) 0.6402(2) 0.1576(3) 0.0173(8) Uani 1 1 d . . . . .
C17 C 0.5658(4) 0.68675(19) 0.3582(3) 0.0164(8) Uani 1 1 d . . . . .
C18 C 0.6724(5) 0.8410(2) 0.3919(3) 0.0196(8) Uani 1 1 d . . . . .
C19 C 0.7893(5) 0.8821(2) 0.3507(4) 0.0243(9) Uani 1 1 d . . . . .
C20 C 0.7476(6) 0.9324(2) 0.2675(4) 0.0299(10) Uani 1 1 d . . . . .
H20 H 0.8286 0.9577 0.2402 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5888(6) 0.9474(2) 0.2218(4) 0.0314(11) Uani 1 1 d . . . . .
H21 H 0.5615 0.9816 0.1624 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4726(5) 0.9117(2) 0.2644(4) 0.0268(10) Uani 1 1 d . . . . .
H22 H 0.3642 0.9228 0.2363 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5106(5) 0.8590(2) 0.3486(3) 0.0222(9) Uani 1 1 d . . . . .
C24 C 0.3840(5) 0.8269(2) 0.3957(3) 0.0208(9) Uani 1 1 d . . . . .
H24 H 0.2809 0.8458 0.3739 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2677(5) 0.7481(2) 0.5176(4) 0.0223(9) Uani 1 1 d . . . . .
H25A H 0.1642 0.7622 0.4696 0.027 Uiso 1 1 calc R U . . .
H25B H 0.2749 0.7642 0.6022 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2852(4) 0.6725(2) 0.5146(4) 0.0230(9) Uani 1 1 d . . . . .
H26A H 0.2102 0.6507 0.5605 0.028 Uiso 1 1 calc R U . . .
H26B H 0.2625 0.6559 0.4298 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4884(5) 0.5850(2) 0.5535(3) 0.0216(9) Uani 1 1 d . . . . .
H27A H 0.4721 0.5753 0.4653 0.026 Uiso 1 1 calc R U . . .
H27B H 0.4136 0.5565 0.5891 0.026 Uiso 1 1 calc R U . . .
C28 C 0.6574(5) 0.5662(2) 0.6108(3) 0.0232(9) Uani 1 1 d . . . . .
H28A H 0.6724 0.5173 0.5995 0.028 Uiso 1 1 calc R U . . .
H28B H 0.6725 0.5749 0.6993 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7849(5) 0.6045(2) 0.5586(4) 0.0214(9) Uani 1 1 d . . . . .
H29A H 0.8914 0.5870 0.5943 0.026 Uiso 1 1 calc R U . . .
H29B H 0.7685 0.5981 0.4694 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8858(4) 0.70138(19) 0.6670(3) 0.0176(8) Uani 1 1 d . . . . .
H30 H 0.9799 0.6756 0.6904 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8784(4) 0.76599(19) 0.7247(3) 0.0176(8) Uani 1 1 d . . . . .
C32 C 1.0163(5) 0.7948(2) 0.7919(3) 0.0229(9) Uani 1 1 d . . . . .
H32 H 1.1153 0.7722 0.7978 0.027 Uiso 1 1 calc R U . . .
C33 C 1.0092(5) 0.8552(2) 0.8488(4) 0.0256(9) Uani 1 1 d . . . . .
H33 H 1.1036 0.8751 0.8922 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8632(5) 0.8882(2) 0.8437(4) 0.0255(9) Uani 1 1 d . . . . .
H34 H 0.8593 0.9302 0.8836 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7255(4) 0.85995(19) 0.7813(3) 0.0189(8) Uani 1 1 d . . . . .
C36 C 0.7287(4) 0.79701(19) 0.7215(3) 0.0159(8) Uani 1 1 d . . . . .
C37 C 0.9958(5) 0.8889(2) 0.5214(4) 0.0275(10) Uani 1 1 d . . . . .
H37A H 1.1095 0.8778 0.5482 0.033 Uiso 1 1 calc R U . . .
H37B H 0.9340 0.8609 0.5696 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9711(8) 0.9609(3) 0.5479(5) 0.0542(15) Uani 1 1 d . . . . .
H38A H 1.0293 0.9890 0.4988 0.081 Uiso 1 1 calc R U . . .
H38B H 1.0101 0.9697 0.6343 0.081 Uiso 1 1 calc R U . . .
H38C H 0.8575 0.9715 0.5280 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5644(6) 0.9584(2) 0.7881(4) 0.0347(11) Uani 1 1 d . . . . .
H39A H 0.6435 0.9829 0.7500 0.042 Uiso 1 1 calc R U . . .
H39B H 0.5834 0.9692 0.8759 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3991(6) 0.9783(2) 0.7297(5) 0.0383(12) Uani 1 1 d . . . . .
H40A H 0.3819 0.9673 0.6429 0.057 Uiso 1 1 calc R U . . .
H40B H 0.3851 1.0268 0.7399 0.057 Uiso 1 1 calc R U . . .
H40C H 0.3221 0.9537 0.7683 0.057 Uiso 1 1 calc R U . . .
N1 N 0.6354(3) 0.71344(16) 0.0170(2) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.3550(4) 0.74585(15) 0.0542(3) 0.0181(7) Uani 1 1 d . . . . .
N3 N 0.5497(3) 0.66982(16) 0.2591(3) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.3985(4) 0.77496(16) 0.4643(3) 0.0183(7) Uani 1 1 d . . . . .
N5 N 0.4509(3) 0.65683(18) 0.5712(2) 0.0169(7) Uani 1 1 d . . . . .
H1N5 H 0.4586 0.6635 0.6607 0.020 Uiso 1 1 calc R U . . .
N6 N 0.7755(3) 0.67601(15) 0.5866(3) 0.0162(7) Uani 1 1 d . . . . .
O1 O 0.5735(3) 0.57690(13) 0.0363(2) 0.0193(6) Uani 1 1 d . . . . .
O2 O 0.2824(3) 0.61272(13) 0.0993(2) 0.0183(6) Uani 1 1 d . . . . .
O3 O 0.7217(3) 0.79256(13) 0.4680(2) 0.0190(6) Uani 1 1 d . . . . .
O4 O 0.5946(3) 0.77005(13) 0.6684(2) 0.0179(6) Uani 1 1 d . . . . .
O5 O 0.9499(3) 0.87124(14) 0.3945(2) 0.0262(7) Uani 1 1 d . . . . .
O6 O 0.5772(3) 0.88766(14) 0.7703(3) 0.0263(7) Uani 1 1 d . . . . .
Mn1 Mn 0.45493(6) 0.65574(3) 0.04707(5) 0.01503(13) Uani 1 1 d . . . . .
Co1 Co 0.58748(5) 0.72536(2) 0.51649(4) 0.01478(12) Uani 1 1 d . . . . .
Cl1 Cl 0.32660(11) 0.64987(6) -0.17690(8) 0.0272(2) 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
C1 O1 1.318(4) . ?
C1 C2 1.399(6) . ?
C1 C6 1.420(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.367(6) . ?
C5 C6 1.407(5) . ?
C6 C7 1.433(5) . ?
C7 N1 1.286(5) . ?
C8 N1 1.460(5) . ?
C8 C9 1.519(5) . ?
C9 N2 1.465(5) . ?
C10 N2 1.284(5) . ?
C10 C11 1.435(5) . ?
C11 C12 1.403(5) . ?
C11 C16 1.420(6) . ?
C12 C13 1.371(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.406(5) . ?
C16 O2 1.317(4) . ?
C17 N3 1.143(5) . ?
C17 Co1 1.907(4) . ?
C18 O3 1.302(5) . ?
C18 C23 1.427(6) . ?
C18 C19 1.430(6) . ?
C19 C20 1.368(6) . ?
C19 O5 1.390(5) . ?
C20 C21 1.394(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.406(6) . ?
C23 C24 1.436(6) . ?
C24 N4 1.278(5) . ?
C25 N4 1.460(5) . ?
C25 C26 1.510(6) . ?
C26 N5 1.478(5) . ?
C27 N5 1.484(5) . ?
C27 C28 1.519(6) . ?
C28 C29 1.530(6) . ?
C29 N6 1.459(5) . ?
C30 N6 1.283(5) . ?
C30 C31 1.443(5) . ?
C31 C32 1.402(5) . ?
C31 C36 1.416(5) . ?
C32 C33 1.364(6) . ?
C33 C34 1.402(6) . ?
C34 C35 1.375(6) . ?
C35 O6 1.368(5) . ?
C35 C36 1.420(5) . ?
C36 O4 1.307(4) . ?
C37 O5 1.445(5) . ?
C37 C38 1.483(7) . ?
C39 O6 1.426(5) . ?
C39 C40 1.499(7) . ?
N1 Mn1 1.999(3) . ?
N2 Mn1 1.991(3) . ?
N3 Mn1 2.380(3) . ?
N4 Co1 1.894(3) . ?
N5 Co1 1.962(3) . ?
N6 Co1 1.926(3) . ?
O1 Mn1 1.881(3) . ?
O2 Mn1 1.887(3) . ?
O3 Co1 1.902(3) . ?
O4 Co1 1.908(2) . ?
Mn1 Cl1 2.5498(10) . ?

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 C1 C2 119.1(4) . . ?
O1 C1 C6 123.9(3) . . ?
C2 C1 C6 117.0(3) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 121.3(4) . . ?
C5 C4 C3 118.5(4) . . ?
C4 C5 C6 121.9(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 117.3(4) . . ?
C1 C6 C7 122.7(3) . . ?
N1 C7 C6 125.2(4) . . ?
N1 C8 C9 106.6(3) . . ?
N2 C9 C8 105.0(3) . . ?
N2 C10 C11 124.9(4) . . ?
C12 C11 C16 119.6(4) . . ?
C12 C11 C10 117.6(4) . . ?
C16 C11 C10 122.8(3) . . ?
C13 C12 C11 121.8(4) . . ?
C12 C13 C14 118.7(4) . . ?
C15 C14 C13 121.2(4) . . ?
C14 C15 C16 121.3(4) . . ?
O2 C16 C15 118.4(4) . . ?
O2 C16 C11 124.2(3) . . ?
C15 C16 C11 117.4(3) . . ?
N3 C17 Co1 173.3(3) . . ?
O3 C18 C23 125.9(4) . . ?
O3 C18 C19 118.0(3) . . ?
C23 C18 C19 116.0(3) . . ?
C20 C19 O5 118.2(4) . . ?
C20 C19 C18 121.6(4) . . ?
O5 C19 C18 120.1(3) . . ?
C19 C20 C21 121.5(4) . . ?
C22 C21 C20 118.8(4) . . ?
C21 C22 C23 121.4(4) . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 C24 118.5(4) . . ?
C18 C23 C24 120.9(3) . . ?
N4 C24 C23 125.5(4) . . ?
N4 C25 C26 105.6(3) . . ?
N5 C26 C25 106.9(3) . . ?
N5 C27 C28 113.0(3) . . ?
C27 C28 C29 114.0(3) . . ?
N6 C29 C28 109.3(3) . . ?
N6 C30 C31 125.2(3) . . ?
C32 C31 C36 120.4(4) . . ?
C32 C31 C30 120.1(4) . . ?
C36 C31 C30 119.2(3) . . ?
C33 C32 C31 120.3(4) . . ?
C32 C33 C34 120.4(4) . . ?
C35 C34 C33 120.4(4) . . ?
O6 C35 C34 125.3(4) . . ?
O6 C35 C36 114.1(3) . . ?
C34 C35 C36 120.7(4) . . ?
O4 C36 C31 123.3(3) . . ?
O4 C36 C35 119.0(3) . . ?
C31 C36 C35 117.7(3) . . ?
O5 C37 C38 114.0(4) . . ?
O6 C39 C40 106.8(4) . . ?
C7 N1 C8 121.0(3) . . ?
C7 N1 Mn1 125.7(3) . . ?
C8 N1 Mn1 113.2(2) . . ?
C10 N2 C9 121.1(3) . . ?
C10 N2 Mn1 125.7(3) . . ?
C9 N2 Mn1 113.1(2) . . ?
C17 N3 Mn1 163.9(3) . . ?
C24 N4 C25 122.8(3) . . ?
C24 N4 Co1 126.1(3) . . ?
C25 N4 Co1 111.0(2) . . ?
C26 N5 C27 111.0(3) . . ?
C26 N5 Co1 107.5(2) . . ?
C27 N5 Co1 118.0(2) . . ?
C30 N6 C29 118.1(3) . . ?
C30 N6 Co1 122.7(3) . . ?
C29 N6 Co1 118.8(2) . . ?
C1 O1 Mn1 128.8(2) . . ?
C16 O2 Mn1 127.3(2) . . ?
C18 O3 Co1 124.3(2) . . ?
C36 O4 Co1 118.7(2) . . ?
C19 O5 C37 112.6(3) . . ?
C35 O6 C39 118.5(3) . . ?
O1 Mn1 O2 95.99(11) . . ?
O1 Mn1 N2 172.30(12) . . ?
O2 Mn1 N2 91.65(12) . . ?
O1 Mn1 N1 91.38(12) . . ?
O2 Mn1 N1 169.24(11) . . ?
N2 Mn1 N1 80.91(12) . . ?
O1 Mn1 N3 94.06(11) . . ?
O2 Mn1 N3 83.66(10) . . ?
N2 Mn1 N3 85.76(11) . . ?
N1 Mn1 N3 88.02(11) . . ?
O1 Mn1 Cl1 92.33(9) . . ?
O2 Mn1 Cl1 93.52(8) . . ?
N2 Mn1 Cl1 88.20(9) . . ?
N1 Mn1 Cl1 94.00(8) . . ?
N3 Mn1 Cl1 173.25(8) . . ?
N4 Co1 O3 94.20(13) . . ?
N4 Co1 C17 89.34(14) . . ?
O3 Co1 C17 88.84(13) . . ?
N4 Co1 O4 85.46(12) . . ?
O3 Co1 O4 90.21(11) . . ?
C17 Co1 O4 174.63(14) . . ?
N4 Co1 N6 173.99(13) . . ?
O3 Co1 N6 88.29(12) . . ?
C17 Co1 N6 96.19(14) . . ?
O4 Co1 N6 89.06(12) . . ?
N4 Co1 N5 86.17(14) . . ?
O3 Co1 N5 178.41(12) . . ?
C17 Co1 N5 92.71(14) . . ?
O4 Co1 N5 88.28(11) . . ?
N6 Co1 N5 91.19(13) . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1434761'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 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         ?
_chemical_formula_sum            'C40 H43 Br Co Mn N6 O6'
_chemical_formula_weight         897.58

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.5862(3)
_cell_length_b                   19.6159(8)
_cell_length_c                   11.3835(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.884(4)
_cell_angle_gamma                90
_cell_volume                     1882.79(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_absorpt_special_details   
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12736
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6070
_reflns_number_gt                5247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6070
_refine_ls_number_parameters     499
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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
C1 C 0.6729(6) 0.1874(2) 0.3903(4) 0.0177(11) Uani 1 1 d . . . . .
C2 C 0.7893(6) 0.1457(3) 0.3497(5) 0.0251(13) Uani 1 1 d . . . . .
C3 C 0.7455(7) 0.0945(3) 0.2674(5) 0.0306(14) Uani 1 1 d . . . . .
H3 H 0.8254 0.0685 0.2408 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5864(8) 0.0799(3) 0.2220(5) 0.0354(15) Uani 1 1 d . . . . .
H4 H 0.5578 0.0454 0.1635 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4730(7) 0.1164(3) 0.2636(5) 0.0290(14) Uani 1 1 d . . . . .
H5 H 0.3647 0.1053 0.2355 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5102(6) 0.1696(3) 0.3464(4) 0.0210(12) Uani 1 1 d . . . . .
C7 C 0.3860(6) 0.2030(3) 0.3913(4) 0.0211(12) Uani 1 1 d . . . . .
H7 H 0.2825 0.1844 0.3691 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2698(6) 0.2834(3) 0.5095(5) 0.0229(12) Uani 1 1 d . . . . .
H8A H 0.2761 0.2673 0.5927 0.027 Uiso 1 1 calc R U . . .
H8B H 0.1663 0.2695 0.4614 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2899(6) 0.3598(3) 0.5061(4) 0.0245(13) Uani 1 1 d . . . . .
H9A H 0.2674 0.3763 0.4225 0.029 Uiso 1 1 calc R U . . .
H9B H 0.2159 0.3825 0.5506 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4948(6) 0.4471(3) 0.5453(5) 0.0232(12) Uani 1 1 d . . . . .
H10A H 0.4200 0.4763 0.5791 0.028 Uiso 1 1 calc R U . . .
H10B H 0.4796 0.4567 0.4585 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6630(6) 0.4660(3) 0.6035(5) 0.0262(13) Uani 1 1 d . . . . .
H11A H 0.6770 0.4579 0.6906 0.031 Uiso 1 1 calc R U . . .
H11B H 0.6790 0.5153 0.5913 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7903(6) 0.4259(2) 0.5544(5) 0.0206(12) Uani 1 1 d . . . . .
H12A H 0.7754 0.4321 0.4667 0.025 Uiso 1 1 calc R U . . .
H12B H 0.8969 0.4431 0.5908 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8858(6) 0.3284(3) 0.6640(4) 0.0194(12) Uani 1 1 d . . . . .
H13 H 0.9799 0.3542 0.6886 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8751(6) 0.2633(2) 0.7219(4) 0.0189(12) Uani 1 1 d . . . . .
C15 C 1.0124(6) 0.2341(3) 0.7902(4) 0.0240(12) Uani 1 1 d . . . . .
H15 H 1.1124 0.2557 0.7949 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0011(7) 0.1742(3) 0.8502(5) 0.0270(13) Uani 1 1 d . . . . .
H16 H 1.0939 0.1541 0.8959 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8550(6) 0.1426(3) 0.8446(4) 0.0247(13) Uani 1 1 d . . . . .
H17 H 0.8486 0.1010 0.8861 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7193(6) 0.1712(3) 0.7794(4) 0.0197(12) Uani 1 1 d . . . . .
C19 C 0.7243(6) 0.2332(3) 0.7166(4) 0.0180(11) Uani 1 1 d . . . . .
C20 C 0.5698(5) 0.3426(3) 0.3563(4) 0.0172(11) Uani 1 1 d . . . . .
C21 C 0.1796(5) 0.3905(3) 0.1565(4) 0.0183(11) Uani 1 1 d . . . . .
C22 C 0.0838(6) 0.4344(3) 0.2093(4) 0.0226(12) Uani 1 1 d . . . . .
H22 H 0.0983 0.4823 0.2052 0.027 Uiso 1 1 calc R U . . .
C23 C -0.0313(6) 0.4090(3) 0.2670(5) 0.0261(14) Uani 1 1 d . . . . .
H23 H -0.0952 0.4398 0.3018 0.031 Uiso 1 1 calc R U . . .
C24 C -0.0554(6) 0.3390(3) 0.2752(5) 0.0290(15) Uani 1 1 d . . . . .
H24 H -0.1336 0.3220 0.3164 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0351(6) 0.2954(3) 0.2231(4) 0.0264(13) Uani 1 1 d . . . . .
H25 H 0.0181 0.2477 0.2275 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1535(6) 0.3196(3) 0.1629(4) 0.0202(12) Uani 1 1 d . . . . .
C27 C 0.2378(6) 0.2702(3) 0.1078(4) 0.0204(12) Uani 1 1 d . . . . .
H27 H 0.2046 0.2240 0.1092 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4351(6) 0.2289(3) 0.0017(5) 0.0214(12) Uani 1 1 d . . . . .
H28A H 0.4048 0.2304 -0.0866 0.026 Uiso 1 1 calc R U . . .
H28B H 0.4068 0.1835 0.0297 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6114(6) 0.2422(2) 0.0412(5) 0.0212(12) Uani 1 1 d . . . . .
H29A H 0.6459 0.2314 0.1272 0.025 Uiso 1 1 calc R U . . .
H29B H 0.6734 0.2140 -0.0055 0.025 Uiso 1 1 calc R U . . .
C30 C 0.7580(6) 0.3357(3) -0.0182(4) 0.0183(12) Uani 1 1 d . . . . .
H30 H 0.8310 0.3021 -0.0341 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7947(6) 0.4047(2) -0.0380(4) 0.0161(11) Uani 1 1 d . . . . .
C32 C 0.9340(6) 0.4183(3) -0.0822(4) 0.0201(12) Uani 1 1 d . . . . .
H32 H 0.9955 0.3810 -0.1010 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9840(6) 0.4828(3) -0.0991(4) 0.0253(13) Uani 1 1 d . . . . .
H33 H 1.0778 0.4907 -0.1299 0.030 Uiso 1 1 calc R U . . .
C34 C 0.8938(6) 0.5365(3) -0.0700(4) 0.0260(13) Uani 1 1 d . . . . .
H34 H 0.9260 0.5818 -0.0823 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7584(6) 0.5261(3) -0.0235(4) 0.0214(12) Uani 1 1 d . . . . .
H35 H 0.7007 0.5642 -0.0029 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7050(6) 0.4599(3) -0.0063(4) 0.0174(11) Uani 1 1 d . . . . .
C37 C 0.9993(7) 0.1417(3) 0.5181(5) 0.0299(14) Uani 1 1 d . . . . .
H37A H 0.9499 0.1753 0.5647 0.036 Uiso 1 1 calc R U . . .
H37B H 1.1157 0.1477 0.5395 0.036 Uiso 1 1 calc R U . . .
C38 C 0.9584(9) 0.0721(3) 0.5531(6) 0.0527(19) Uani 1 1 d . . . . .
H38A H 0.8429 0.0676 0.5422 0.079 Uiso 1 1 calc R U . . .
H38B H 1.0059 0.0641 0.6372 0.079 Uiso 1 1 calc R U . . .
H38C H 0.9995 0.0385 0.5029 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5519(7) 0.0741(3) 0.7889(6) 0.0440(17) Uani 1 1 d . . . . .
H39A H 0.5687 0.0650 0.8759 0.053 Uiso 1 1 calc R U . . .
H39B H 0.6304 0.0474 0.7546 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3876(7) 0.0546(3) 0.7306(6) 0.0433(17) Uani 1 1 d . . . . .
H40A H 0.3111 0.0818 0.7647 0.065 Uiso 1 1 calc R U . . .
H40B H 0.3708 0.0061 0.7445 0.065 Uiso 1 1 calc R U . . .
H40C H 0.3729 0.0632 0.6444 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4009(5) 0.2554(2) 0.4583(3) 0.0186(10) Uani 1 1 d . . . . .
N2 N 0.4560(4) 0.3751(2) 0.5624(3) 0.0181(9) Uani 1 1 d . . . . .
H1N2 H 0.4632 0.3687 0.6504 0.022 Uiso 1 1 calc R U . . .
N3 N 0.7782(5) 0.3541(2) 0.5821(3) 0.0171(10) Uani 1 1 d . . . . .
N4 N 0.5535(4) 0.3596(2) 0.2574(4) 0.0188(10) Uani 1 1 d . . . . .
N5 N 0.3547(4) 0.2832(2) 0.0564(3) 0.0163(9) Uani 1 1 d . . . . .
N6 N 0.6342(4) 0.3146(2) 0.0197(3) 0.0143(9) Uani 1 1 d . . . . .
O1 O 0.7227(4) 0.23573(17) 0.4654(3) 0.0197(8) Uani 1 1 d . . . . .
O2 O 0.5943(4) 0.26008(17) 0.6609(3) 0.0193(8) Uani 1 1 d . . . . .
O3 O 0.2863(4) 0.41777(17) 0.1012(3) 0.0175(8) Uani 1 1 d . . . . .
O4 O 0.5775(4) 0.45284(18) 0.0415(3) 0.0179(8) Uani 1 1 d . . . . .
O5 O 0.9483(4) 0.15618(18) 0.3915(3) 0.0295(9) Uani 1 1 d . . . . .
O6 O 0.5697(4) 0.14404(18) 0.7681(4) 0.0293(10) Uani 1 1 d . . . . .
Mn1 Mn 0.45904(8) 0.37356(4) 0.05359(6) 0.01505(17) Uani 1 1 d . . . . .
Co1 Co 0.59032(7) 0.30454(3) 0.51130(6) 0.01562(16) Uani 1 1 d . . . . .
Br1 Br 0.32287(6) 0.38279(3) -0.18371(4) 0.02474(13) 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
C1 O1 1.294(6) . ?
C1 C2 1.434(7) . ?
C1 C6 1.435(7) . ?
C2 O5 1.374(6) . ?
C2 C3 1.376(7) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(7) . ?
C7 N1 1.271(6) . ?
C7 H7 0.9500 . ?
C8 N1 1.468(6) . ?
C8 C9 1.510(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.480(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.473(7) . ?
C10 C11 1.517(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.452(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.285(6) . ?
C13 C14 1.447(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(7) . ?
C14 C19 1.414(7) . ?
C15 C16 1.372(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 O6 1.375(6) . ?
C18 C19 1.415(7) . ?
C19 O2 1.288(6) . ?
C20 N4 1.157(6) . ?
C20 Co1 1.893(5) . ?
C21 O3 1.319(5) . ?
C21 C22 1.401(7) . ?
C21 C26 1.413(8) . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(7) . ?
C27 N5 1.280(6) . ?
C27 H27 0.9500 . ?
C28 N5 1.471(6) . ?
C28 C29 1.519(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N6 1.460(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N6 1.288(6) . ?
C30 C31 1.418(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(7) . ?
C31 C36 1.415(7) . ?
C32 C33 1.362(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(7) . ?
C35 H35 0.9500 . ?
C36 O4 1.319(5) . ?
C37 O5 1.453(7) . ?
C37 C38 1.483(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O6 1.405(7) . ?
C39 C40 1.491(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 Co1 1.888(4) . ?
N2 Co1 1.959(4) . ?
N2 H1N2 1.0000 . ?
N3 Co1 1.925(4) . ?
N4 Mn1 2.325(4) . ?
N5 Mn1 1.988(4) . ?
N6 Mn1 1.992(4) . ?
O1 Co1 1.900(3) . ?
O2 Co1 1.907(3) . ?
O3 Mn1 1.883(3) . ?
O4 Mn1 1.877(3) . ?
Mn1 Br1 2.7393(8) . ?

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 C1 C2 117.9(4) . . ?
O1 C1 C6 125.9(4) . . ?
C2 C1 C6 116.2(4) . . ?
O5 C2 C3 118.1(5) . . ?
O5 C2 C1 120.7(5) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 C1 119.9(5) . . ?
C7 C6 C1 120.5(4) . . ?
N1 C7 C6 126.1(5) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N1 C8 C9 105.1(4) . . ?
N1 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
N1 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C8 107.2(4) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C11 113.4(4) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 113.7(4) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 C11 109.5(4) . . ?
N3 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 125.3(5) . . ?
N3 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
C15 C14 C19 121.2(5) . . ?
C15 C14 C13 119.5(5) . . ?
C19 C14 C13 119.0(5) . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O6 C18 C17 124.9(5) . . ?
O6 C18 C19 113.8(4) . . ?
C17 C18 C19 121.3(5) . . ?
O2 C19 C14 123.5(5) . . ?
O2 C19 C18 119.6(5) . . ?
C14 C19 C18 116.9(5) . . ?
N4 C20 Co1 173.5(5) . . ?
O3 C21 C22 118.2(5) . . ?
O3 C21 C26 123.7(4) . . ?
C22 C21 C26 118.1(5) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.5(5) . . ?
C25 C26 C27 117.2(5) . . ?
C21 C26 C27 123.3(4) . . ?
N5 C27 C26 125.0(5) . . ?
N5 C27 H27 117.5 . . ?
C26 C27 H27 117.5 . . ?
N5 C28 C29 105.7(4) . . ?
N5 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
N5 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
N6 C29 C28 106.0(4) . . ?
N6 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
N6 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N6 C30 C31 125.6(5) . . ?
N6 C30 H30 117.2 . . ?
C31 C30 H30 117.2 . . ?
C32 C31 C36 119.1(5) . . ?
C32 C31 C30 117.9(4) . . ?
C36 C31 C30 122.9(5) . . ?
C33 C32 C31 122.6(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 C33 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
O4 C36 C35 118.3(5) . . ?
O4 C36 C31 123.9(5) . . ?
C35 C36 C31 117.8(4) . . ?
O5 C37 C38 113.8(5) . . ?
O5 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
O5 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 C40 107.4(5) . . ?
O6 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O6 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 N1 C8 122.8(4) . . ?
C7 N1 Co1 125.9(4) . . ?
C8 N1 Co1 111.2(3) . . ?
C10 N2 C9 111.2(4) . . ?
C10 N2 Co1 118.6(3) . . ?
C9 N2 Co1 107.5(3) . . ?
C10 N2 H1N2 106.3 . . ?
C9 N2 H1N2 106.3 . . ?
Co1 N2 H1N2 106.3 . . ?
C13 N3 C12 117.9(5) . . ?
C13 N3 Co1 122.4(4) . . ?
C12 N3 Co1 119.2(4) . . ?
C20 N4 Mn1 163.8(4) . . ?
C27 N5 C28 121.3(4) . . ?
C27 N5 Mn1 125.5(3) . . ?
C28 N5 Mn1 113.0(3) . . ?
C30 N6 C29 120.9(4) . . ?
C30 N6 Mn1 125.4(3) . . ?
C29 N6 Mn1 113.7(3) . . ?
C1 O1 Co1 124.2(3) . . ?
C19 O2 Co1 119.6(3) . . ?
C21 O3 Mn1 127.3(3) . . ?
C36 O4 Mn1 128.4(3) . . ?
C2 O5 C37 114.1(4) . . ?
C18 O6 C39 119.5(4) . . ?
O4 Mn1 O3 96.11(14) . . ?
O4 Mn1 N5 172.41(16) . . ?
O3 Mn1 N5 91.39(15) . . ?
O4 Mn1 N6 91.57(15) . . ?
O3 Mn1 N6 170.87(15) . . ?
N5 Mn1 N6 81.06(16) . . ?
O4 Mn1 N4 94.52(14) . . ?
O3 Mn1 N4 84.99(13) . . ?
N5 Mn1 N4 87.29(15) . . ?
N6 Mn1 N4 89.50(14) . . ?
O4 Mn1 Br1 90.53(10) . . ?
O3 Mn1 Br1 92.32(10) . . ?
N5 Mn1 Br1 87.99(11) . . ?
N6 Mn1 Br1 92.55(11) . . ?
N4 Mn1 Br1 174.50(10) . . ?
N1 Co1 C20 88.89(19) . . ?
N1 Co1 O1 94.21(16) . . ?
C20 Co1 O1 88.79(18) . . ?
N1 Co1 O2 85.47(16) . . ?
C20 Co1 O2 174.25(18) . . ?
O1 Co1 O2 90.56(14) . . ?
N1 Co1 N3 173.90(17) . . ?
C20 Co1 N3 96.57(19) . . ?
O1 Co1 N3 88.65(15) . . ?
O2 Co1 N3 89.12(15) . . ?
N1 Co1 N2 86.31(18) . . ?
C20 Co1 N2 92.40(19) . . ?
O1 Co1 N2 178.71(15) . . ?
O2 Co1 N2 88.31(15) . . ?
N3 Co1 N2 90.73(16) . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1434762'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 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         ?
_chemical_formula_sum            'C64 H72 Co2 I Mn N10 O10'
_chemical_formula_weight         1441.01

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.0234(5)
_cell_length_b                   18.2991(9)
_cell_length_c                   27.7995(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                90
_cell_volume                     6101.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.316
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_absorpt_special_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44514
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10625
_reflns_number_gt                6096
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0417P)²] 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         10625
_refine_ls_number_parameters     804
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.870
_refine_ls_shift/su_max          0.002
_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
C1 C 0.2767(4) 0.4248(2) 0.78127(12) 0.0219(10) Uani 1 1 d . . . . .
C2 C 0.2329(4) 0.4954(3) 0.77832(13) 0.0307(11) Uani 1 1 d . . . . .
H2 H 0.2771 0.5339 0.7669 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1275(4) 0.5106(3) 0.79145(15) 0.0384(13) Uani 1 1 d . . . . .
H3 H 0.1000 0.5592 0.7890 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0610(4) 0.4562(3) 0.80813(15) 0.0391(13) Uani 1 1 d . . . . .
H4 H -0.0119 0.4670 0.8172 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1010(4) 0.3869(3) 0.81140(14) 0.0378(12) Uani 1 1 d . . . . .
H5 H 0.0557 0.3496 0.8235 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2083(4) 0.3689(2) 0.79732(13) 0.0252(11) Uani 1 1 d . . . . .
C7 C 0.2435(4) 0.2946(3) 0.80339(13) 0.0295(11) Uani 1 1 d . . . . .
H7 H 0.1928 0.2614 0.8163 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3715(4) 0.1941(2) 0.80301(15) 0.0317(11) Uani 1 1 d . . . . .
H8A H 0.3046 0.1625 0.8034 0.038 Uiso 1 1 calc R U . . .
H8B H 0.4130 0.1909 0.8350 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4447(4) 0.1692(2) 0.76389(15) 0.0342(12) Uani 1 1 d . . . . .
H9A H 0.4853 0.1240 0.7739 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3990 0.1593 0.7336 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6271(4) 0.2178(2) 0.75400(12) 0.0298(12) Uani 1 1 d . . . . .
H10 H 0.6527 0.1688 0.7572 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7094(4) 0.2731(3) 0.74623(13) 0.0274(11) Uani 1 1 d . . . . .
C12 C 0.8221(5) 0.2530(3) 0.74953(14) 0.0423(14) Uani 1 1 d . . . . .
H12 H 0.8420 0.2040 0.7574 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9035(4) 0.3022(4) 0.74165(16) 0.0461(14) Uani 1 1 d . . . . .
H13 H 0.9798 0.2883 0.7447 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8729(4) 0.3734(3) 0.72897(15) 0.0457(15) Uani 1 1 d . . . . .
H14 H 0.9293 0.4081 0.7233 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7635(4) 0.3944(3) 0.72444(13) 0.0328(12) Uani 1 1 d . . . . .
H15 H 0.7450 0.4428 0.7144 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6787(4) 0.3458(3) 0.73434(13) 0.0276(11) Uani 1 1 d . . . . .
C17 C 0.3060(3) 0.2897(2) 0.65390(14) 0.0207(10) Uani 1 1 d . . . . .
C18 C 0.6048(3) 0.3120(2) 0.87107(14) 0.0179(10) Uani 1 1 d . . . . .
C19 C 0.3312(3) 0.1279(2) 0.62763(13) 0.0196(10) Uani 1 1 d . . . . .
C20 C 0.4322(4) 0.0875(2) 0.63264(13) 0.0216(10) Uani 1 1 d . . . . .
C21 C 0.4492(4) 0.0342(2) 0.66709(14) 0.0258(11) Uani 1 1 d . . . . .
H21 H 0.5186 0.0093 0.6702 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3664(4) 0.0161(2) 0.69755(13) 0.0263(11) Uani 1 1 d . . . . .
H22 H 0.3783 -0.0218 0.7207 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2688(4) 0.0531(2) 0.69390(13) 0.0247(11) Uani 1 1 d . . . . .
H23 H 0.2124 0.0406 0.7147 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2486(3) 0.1096(2) 0.65996(13) 0.0209(10) Uani 1 1 d . . . . .
C25 C 0.1460(4) 0.1488(2) 0.65949(13) 0.0228(11) Uani 1 1 d . . . . .
H25 H 0.0899 0.1299 0.6785 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0152(3) 0.2440(2) 0.63549(15) 0.0273(11) Uani 1 1 d . . . . .
H26A H -0.0257 0.2278 0.6633 0.033 Uiso 1 1 calc R U . . .
H26B H -0.0307 0.2332 0.6054 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0409(3) 0.3244(2) 0.63910(14) 0.0273(11) Uani 1 1 d . . . . .
H27A H -0.0285 0.3533 0.6342 0.033 Uiso 1 1 calc R U . . .
H27B H 0.0769 0.3361 0.6713 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1642(4) 0.4162(2) 0.60775(14) 0.0282(11) Uani 1 1 d . . . . .
H28A H 0.2028 0.4195 0.6403 0.034 Uiso 1 1 calc R U . . .
H28B H 0.1022 0.4519 0.6062 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2452(4) 0.4370(2) 0.57078(14) 0.0291(11) Uani 1 1 d . . . . .
H29A H 0.2715 0.4874 0.5775 0.035 Uiso 1 1 calc R U . . .
H29B H 0.2049 0.4369 0.5385 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3465(3) 0.3869(2) 0.56948(14) 0.0260(10) Uani 1 1 d . . . . .
H30A H 0.3981 0.4060 0.5462 0.031 Uiso 1 1 calc R U . . .
H30B H 0.3869 0.3850 0.6017 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3270(3) 0.2917(2) 0.51230(14) 0.0252(11) Uani 1 1 d . . . . .
H31 H 0.3785 0.3190 0.4951 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2759(4) 0.2297(2) 0.48845(13) 0.0223(10) Uani 1 1 d . . . . .
C33 C 0.3174(4) 0.2043(2) 0.44543(14) 0.0295(11) Uani 1 1 d . . . . .
H33 H 0.3818 0.2263 0.4337 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2661(4) 0.1483(3) 0.42039(15) 0.0356(12) Uani 1 1 d . . . . .
H34 H 0.2953 0.1309 0.3916 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1715(4) 0.1168(2) 0.43682(14) 0.0308(11) Uani 1 1 d . . . . .
H35 H 0.1371 0.0770 0.4196 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1262(4) 0.1424(2) 0.47804(14) 0.0254(11) Uani 1 1 d . . . . .
C37 C 0.1772(3) 0.1999(2) 0.50505(13) 0.0229(10) Uani 1 1 d . . . . .
C38 C 0.6069(3) 0.1422(2) 0.89718(13) 0.0196(10) Uani 1 1 d . . . . .
C39 C 0.5184(4) 0.0892(2) 0.89200(16) 0.0322(11) Uani 1 1 d . . . . .
C40 C 0.5226(4) 0.0324(2) 0.85996(17) 0.0404(13) Uani 1 1 d . . . . .
H40 H 0.4620 -0.0009 0.8567 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6123(5) 0.0225(3) 0.83246(15) 0.0361(12) Uani 1 1 d . . . . .
H41 H 0.6131 -0.0171 0.8104 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6989(4) 0.0693(2) 0.83716(14) 0.0295(11) Uani 1 1 d . . . . .
H42 H 0.7618 0.0616 0.8189 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6974(4) 0.1299(2) 0.86891(13) 0.0219(10) Uani 1 1 d . . . . .
C44 C 0.7920(3) 0.1770(2) 0.87092(13) 0.0209(10) Uani 1 1 d . . . . .
H44 H 0.8551 0.1615 0.8549 0.025 Uiso 1 1 calc R U . . .
C45 C 0.9009(3) 0.2818(2) 0.89479(14) 0.0272(11) Uani 1 1 d . . . . .
H45A H 0.9462 0.2694 0.8675 0.033 Uiso 1 1 calc R U . . .
H45B H 0.9460 0.2726 0.9253 0.033 Uiso 1 1 calc R U . . .
C46 C 0.8638(3) 0.3605(2) 0.89178(14) 0.0271(11) Uani 1 1 d . . . . .
H46A H 0.9282 0.3935 0.8983 0.033 Uiso 1 1 calc R U . . .
H46B H 0.8291 0.3714 0.8592 0.033 Uiso 1 1 calc R U . . .
C47 C 0.7267(4) 0.4420(2) 0.92292(13) 0.0271(11) Uani 1 1 d . . . . .
H47A H 0.6898 0.4452 0.8900 0.033 Uiso 1 1 calc R U . . .
H47B H 0.7843 0.4807 0.9260 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6409(4) 0.4565(2) 0.95918(13) 0.0286(11) Uani 1 1 d . . . . .
H48A H 0.6104 0.5063 0.9538 0.034 Uiso 1 1 calc R U . . .
H48B H 0.6783 0.4551 0.9920 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5450(4) 0.4024(2) 0.95663(13) 0.0246(11) Uani 1 1 d . . . . .
H49A H 0.4887 0.4173 0.9791 0.030 Uiso 1 1 calc R U . . .
H49B H 0.5087 0.4013 0.9236 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5681(3) 0.3042(2) 1.01156(13) 0.0216(10) Uani 1 1 d . . . . .
H50 H 0.5104 0.3271 1.0277 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6248(4) 0.2442(2) 1.03576(13) 0.0212(10) Uani 1 1 d . . . . .
C52 C 0.5828(4) 0.2172(2) 1.07832(13) 0.0288(11) Uani 1 1 d . . . . .
H52 H 0.5132 0.2344 1.0880 0.035 Uiso 1 1 calc R U . . .
C53 C 0.6412(4) 0.1665(2) 1.10575(14) 0.0310(11) Uani 1 1 d . . . . .
H53 H 0.6128 0.1483 1.1345 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7428(4) 0.1419(2) 1.09113(14) 0.0301(12) Uani 1 1 d . . . . .
H54 H 0.7829 0.1060 1.1100 0.036 Uiso 1 1 calc R U . . .
C55 C 0.7868(4) 0.1680(2) 1.05009(14) 0.0243(10) Uani 1 1 d . . . . .
C56 C 0.7293(3) 0.2218(2) 1.02100(13) 0.0192(10) Uani 1 1 d . . . . .
C57A C 0.6221(8) 0.0837(5) 0.6063(3) 0.0335(14) Uani 0.734(7) 1 d . . P A 1
H57A H 0.6582 0.0878 0.5754 0.040 Uiso 0.734(7) 1 calc R U P A 1
H57B H 0.6262 0.0320 0.6168 0.040 Uiso 0.734(7) 1 calc R U P A 1
C58A C 0.6820(5) 0.1313(3) 0.6437(2) 0.0335(14) Uani 0.734(7) 1 d . . P A 1
H58A H 0.6765 0.1825 0.6334 0.050 Uiso 0.734(7) 1 calc R U P A 1
H58B H 0.7606 0.1169 0.6476 0.050 Uiso 0.734(7) 1 calc R U P A 1
H58C H 0.6478 0.1256 0.6745 0.050 Uiso 0.734(7) 1 calc R U P A 1
C59 C 0.0283(4) 0.0800(2) 0.53728(13) 0.0296(11) Uani 1 1 d . . . . .
H59A H 0.0825 0.1058 0.5597 0.035 Uiso 1 1 calc R U . . .
H59B H 0.0518 0.0283 0.5352 0.035 Uiso 1 1 calc R U . . .
C60 C -0.0854(4) 0.0843(3) 0.55532(15) 0.0416(13) Uani 1 1 d . . . . .
H60A H -0.1106 0.1352 0.5546 0.062 Uiso 1 1 calc R U . . .
H60B H -0.0832 0.0660 0.5885 0.062 Uiso 1 1 calc R U . . .
H60C H -0.1370 0.0545 0.5347 0.062 Uiso 1 1 calc R U . . .
C61A C 0.3353(8) 0.0561(6) 0.9010(4) 0.0608(18) Uani 0.604(6) 1 d D . P B 1
H61A H 0.3580 0.0055 0.9098 0.073 Uiso 0.604(6) 1 calc R U P B 1
H61B H 0.3138 0.0575 0.8660 0.073 Uiso 0.604(6) 1 calc R U P B 1
C62A C 0.2401(7) 0.0787(6) 0.9287(4) 0.0608(18) Uani 0.604(6) 1 d D . P B 1
H62A H 0.2600 0.0728 0.9632 0.091 Uiso 0.604(6) 1 calc R U P B 1
H62B H 0.1751 0.0483 0.9193 0.091 Uiso 0.604(6) 1 calc R U P B 1
H62C H 0.2223 0.1301 0.9218 0.091 Uiso 0.604(6) 1 calc R U P B 1
C63 C 0.8816(4) 0.1033(3) 0.99292(16) 0.0426(13) Uani 1 1 d . . . . .
H63A H 0.8237 0.1251 0.9702 0.051 Uiso 1 1 calc R U . . .
H63B H 0.8605 0.0520 0.9991 0.051 Uiso 1 1 calc R U . . .
C64 C 0.9912(5) 0.1056(3) 0.97174(18) 0.0686(18) Uani 1 1 d . . . . .
H64A H 1.0156 0.1564 0.9693 0.103 Uiso 1 1 calc R U . . .
H64B H 0.9846 0.0835 0.9395 0.103 Uiso 1 1 calc R U . . .
H64C H 1.0460 0.0782 0.9924 0.103 Uiso 1 1 calc R U . . .
N1 N 0.3387(3) 0.26933(18) 0.79265(11) 0.0240(9) Uani 1 1 d . . . . .
N2 N 0.5230(3) 0.22872(18) 0.75696(10) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.3554(3) 0.30495(18) 0.68902(12) 0.0276(9) Uani 1 1 d . . . . .
N4 N 0.5541(3) 0.32895(18) 0.83632(11) 0.0223(8) Uani 1 1 d . . . . .
N5 N 0.1230(3) 0.20746(19) 0.63550(11) 0.0225(8) Uani 1 1 d . . . . .
N6 N 0.1173(3) 0.34146(18) 0.60090(11) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.0708 0.3420 0.5697 0.027 Uiso 1 1 calc R U . . .
N7 N 0.3091(3) 0.31380(17) 0.55508(11) 0.0182(8) Uani 1 1 d . . . . .
N8 N 0.7982(3) 0.23857(18) 0.89270(10) 0.0181(8) Uani 1 1 d . . . . .
N9 N 0.7817(3) 0.37054(17) 0.92859(10) 0.0170(8) Uani 1 1 d . . . . .
H9 H 0.8252 0.3715 0.9606 0.020 Uiso 1 1 calc R U . . .
N10 N 0.5885(3) 0.32988(18) 0.96976(11) 0.0196(8) Uani 1 1 d . . . . .
O1 O 0.3793(2) 0.41428(14) 0.76982(9) 0.0233(7) Uani 1 1 d . . . . .
O2 O 0.5743(2) 0.36919(15) 0.73065(8) 0.0248(7) Uani 1 1 d . . . . .
O3 O 0.3197(2) 0.17795(14) 0.59386(8) 0.0195(6) Uani 1 1 d . . . . .
O4 O 0.1301(2) 0.22505(14) 0.54299(8) 0.0204(7) Uani 1 1 d . . . . .
O5 O 0.5989(2) 0.19555(14) 0.92798(8) 0.0196(6) Uani 1 1 d . . . . .
O6 O 0.7763(2) 0.24955(14) 0.98412(8) 0.0193(6) Uani 1 1 d . . . . .
O7 O 0.5082(2) 0.10592(16) 0.59956(10) 0.0332(8) Uani 1 1 d . . . . .
O8 O 0.0253(2) 0.11329(15) 0.49056(9) 0.0270(7) Uani 1 1 d . . . . .
O9B O 0.4403(15) 0.0978(10) 0.9328(4) 0.0280(17) Uani 0.396(6) 1 d . . P B 2
O9A O 0.4273(9) 0.1064(6) 0.9127(3) 0.0280(17) Uani 0.604(6) 1 d D . P B 1
O10 O 0.8894(2) 0.14364(15) 1.03729(9) 0.0278(7) Uani 1 1 d . . . . .
Mn1 Mn 0.45435(5) 0.32620(3) 0.76073(2) 0.01992(16) Uani 1 1 d . . . . .
Co1 Co 0.22165(5) 0.25883(3) 0.59761(2) 0.01910(15) Uani 1 1 d . . . . .
Co2 Co 0.68755(4) 0.28216(3) 0.92819(2) 0.01579(14) Uani 1 1 d . . . . .
I1 I 0.05671(3) 0.11444(2) 0.80185(2) 0.05781(13) Uani 1 1 d . . . . .
C61B C 0.3530(11) 0.0488(8) 0.9391(5) 0.0608(18) Uani 0.396(6) 1 d D . P B 2
H61C H 0.3270 0.0539 0.9720 0.073 Uiso 0.396(6) 1 calc R U P B 2
H61D H 0.3788 -0.0020 0.9350 0.073 Uiso 0.396(6) 1 calc R U P B 2
C58B C 0.6539(15) 0.0268(10) 0.6047(6) 0.0335(14) Uani 0.266(7) 1 d . . P A 2
H58D H 0.6019 -0.0088 0.6169 0.050 Uiso 0.266(7) 1 calc R U P A 2
H58E H 0.7302 0.0144 0.6166 0.050 Uiso 0.266(7) 1 calc R U P A 2
H58F H 0.6483 0.0258 0.5693 0.050 Uiso 0.266(7) 1 calc R U P A 2
C57B C 0.627(3) 0.0970(14) 0.6207(8) 0.0335(14) Uani 0.266(7) 1 d . . P A 2
H57C H 0.6771 0.1345 0.6081 0.040 Uiso 0.266(7) 1 calc R U P A 2
H57D H 0.6316 0.0996 0.6564 0.040 Uiso 0.266(7) 1 calc R U P A 2
C62B C 0.2630(13) 0.0655(9) 0.9034(5) 0.0608(18) Uani 0.396(6) 1 d D . P B 2
H62D H 0.2305 0.1130 0.9108 0.091 Uiso 0.396(6) 1 calc R U P B 2
H62E H 0.2056 0.0276 0.9040 0.091 Uiso 0.396(6) 1 calc R U P B 2
H62F H 0.2921 0.0673 0.8714 0.091 Uiso 0.396(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.309(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.371(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.356(6) . ?
C5 C6 1.413(6) . ?
C6 C7 1.429(6) . ?
C7 N1 1.289(5) . ?
C8 N1 1.456(5) . ?
C8 C9 1.516(6) . ?
C9 N2 1.461(5) . ?
C10 N2 1.276(5) . ?
C10 C11 1.441(6) . ?
C11 C12 1.400(6) . ?
C11 C16 1.415(6) . ?
C12 C13 1.359(7) . ?
C13 C14 1.392(7) . ?
C14 C15 1.368(6) . ?
C15 C16 1.395(6) . ?
C16 O2 1.323(5) . ?
C17 N3 1.142(5) . ?
C17 Co1 1.891(4) . ?
C18 N4 1.149(5) . ?
C18 Co2 1.895(4) . ?
C19 O3 1.312(4) . ?
C19 C20 1.421(6) . ?
C19 C24 1.424(5) . ?
C20 C21 1.372(5) . ?
C20 O7 1.382(5) . ?
C21 C22 1.391(6) . ?
C22 C23 1.352(6) . ?
C23 C24 1.409(5) . ?
C24 C25 1.427(6) . ?
C25 N5 1.284(5) . ?
C26 N5 1.459(5) . ?
C26 C27 1.504(6) . ?
C27 N6 1.485(5) . ?
C28 N6 1.487(5) . ?
C28 C29 1.512(6) . ?
C29 C30 1.527(6) . ?
C30 N7 1.458(5) . ?
C31 N7 1.288(5) . ?
C31 C32 1.432(6) . ?
C32 C33 1.407(5) . ?
C32 C37 1.411(6) . ?
C33 C34 1.362(6) . ?
C34 C35 1.380(6) . ?
C35 C36 1.384(5) . ?
C36 O8 1.391(5) . ?
C36 C37 1.408(6) . ?
C37 O4 1.315(4) . ?
C38 O5 1.307(4) . ?
C38 C43 1.404(5) . ?
C38 C39 1.439(6) . ?
C39 O9A 1.311(12) . ?
C39 C40 1.372(6) . ?
C39 O9B 1.530(18) . ?
C40 C41 1.376(6) . ?
C41 C42 1.348(6) . ?
C42 C43 1.418(6) . ?
C43 C44 1.425(6) . ?
C44 N8 1.278(5) . ?
C45 N8 1.464(5) . ?
C45 C46 1.508(6) . ?
C46 N9 1.481(5) . ?
C47 N9 1.469(5) . ?
C47 C48 1.515(5) . ?
C48 C49 1.518(6) . ?
C49 N10 1.463(5) . ?
C50 N10 1.293(4) . ?
C50 C51 1.435(6) . ?
C51 C52 1.408(5) . ?
C51 C56 1.409(6) . ?
C52 C53 1.364(6) . ?
C53 C54 1.389(6) . ?
C54 C55 1.377(5) . ?
C55 O10 1.381(5) . ?
C55 C56 1.422(6) . ?
C56 O6 1.308(4) . ?
C57A O7 1.429(10) . ?
C57A C58A 1.501(10) . ?
C59 O8 1.433(4) . ?
C59 C60 1.490(6) . ?
C61A O9A 1.458(13) . ?
C61A C62A 1.481(10) . ?
C63 O10 1.435(5) . ?
C63 C64 1.480(7) . ?
N1 Mn1 1.993(3) . ?
N2 Mn1 1.972(3) . ?
N3 Mn1 2.283(4) . ?
N4 Mn1 2.347(3) . ?
N5 Co1 1.891(3) . ?
N6 Co1 1.971(3) . ?
N7 Co1 1.920(3) . ?
N8 Co2 1.887(3) . ?
N9 Co2 1.974(3) . ?
N10 Co2 1.926(3) . ?
O1 Mn1 1.873(3) . ?
O2 Mn1 1.888(3) . ?
O3 Co1 1.899(3) . ?
O4 Co1 1.915(3) . ?
O5 Co2 1.910(3) . ?
O6 Co2 1.919(3) . ?
O7 C57B 1.52(3) . ?
O9B C61B 1.40(2) . ?
C61B C62B 1.449(14) . ?
C58B C57B 1.40(3) . ?

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 C1 C2 118.7(4) . . ?
O1 C1 C6 123.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 120.8(5) . . ?
C5 C4 C3 119.1(5) . . ?
C4 C5 C6 121.8(4) . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 123.7(4) . . ?
C5 C6 C7 117.3(4) . . ?
N1 C7 C6 125.1(4) . . ?
N1 C8 C9 107.7(3) . . ?
N2 C9 C8 106.4(3) . . ?
N2 C10 C11 125.9(4) . . ?
C12 C11 C16 119.9(4) . . ?
C12 C11 C10 118.5(5) . . ?
C16 C11 C10 121.6(4) . . ?
C13 C12 C11 121.3(5) . . ?
C12 C13 C14 118.7(5) . . ?
C15 C14 C13 121.4(5) . . ?
C14 C15 C16 120.9(5) . . ?
O2 C16 C15 118.8(4) . . ?
O2 C16 C11 123.6(4) . . ?
C15 C16 C11 117.6(5) . . ?
N3 C17 Co1 176.4(4) . . ?
N4 C18 Co2 178.9(4) . . ?
O3 C19 C20 118.7(3) . . ?
O3 C19 C24 124.9(4) . . ?
C20 C19 C24 116.4(4) . . ?
C21 C20 O7 124.4(4) . . ?
C21 C20 C19 121.5(4) . . ?
O7 C20 C19 114.1(3) . . ?
C20 C21 C22 121.1(4) . . ?
C23 C22 C21 119.3(4) . . ?
C22 C23 C24 121.7(4) . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 C25 118.9(4) . . ?
C19 C24 C25 121.0(4) . . ?
N5 C25 C24 125.5(4) . . ?
N5 C26 C27 105.6(3) . . ?
N6 C27 C26 107.0(3) . . ?
N6 C28 C29 113.6(3) . . ?
C28 C29 C30 114.7(3) . . ?
N7 C30 C29 109.0(3) . . ?
N7 C31 C32 125.6(4) . . ?
C33 C32 C37 120.4(4) . . ?
C33 C32 C31 119.3(4) . . ?
C37 C32 C31 119.9(4) . . ?
C34 C33 C32 120.5(4) . . ?
C33 C34 C35 120.0(4) . . ?
C34 C35 C36 120.8(4) . . ?
C35 C36 O8 118.5(4) . . ?
C35 C36 C37 120.8(4) . . ?
O8 C36 C37 120.5(4) . . ?
O4 C37 C36 119.6(4) . . ?
O4 C37 C32 123.1(4) . . ?
C36 C37 C32 117.3(4) . . ?
O5 C38 C43 125.6(4) . . ?
O5 C38 C39 118.8(4) . . ?
C43 C38 C39 115.6(4) . . ?
O9A C39 C40 122.4(6) . . ?
O9A C39 C38 115.5(6) . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 O9B 127.7(8) . . ?
C38 C39 O9B 110.1(7) . . ?
C39 C40 C41 121.7(4) . . ?
C42 C41 C40 119.4(4) . . ?
C41 C42 C43 121.0(4) . . ?
C38 C43 C42 121.2(4) . . ?
C38 C43 C44 121.9(4) . . ?
C42 C43 C44 116.9(4) . . ?
N8 C44 C43 124.9(4) . . ?
N8 C45 C46 105.5(3) . . ?
N9 C46 C45 106.8(3) . . ?
N9 C47 C48 114.0(3) . . ?
C47 C48 C49 113.9(3) . . ?
N10 C49 C48 108.8(3) . . ?
N10 C50 C51 125.9(4) . . ?
C52 C51 C56 121.5(4) . . ?
C52 C51 C50 118.4(4) . . ?
C56 C51 C50 119.4(3) . . ?
C53 C52 C51 120.5(4) . . ?
C52 C53 C54 119.1(4) . . ?
C55 C54 C53 121.8(4) . . ?
C54 C55 O10 120.2(4) . . ?
C54 C55 C56 120.8(4) . . ?
O10 C55 C56 119.0(3) . . ?
O6 C56 C51 123.9(3) . . ?
O6 C56 C55 119.7(4) . . ?
C51 C56 C55 116.4(4) . . ?
O7 C57A C58A 109.5(6) . . ?
O8 C59 C60 108.5(3) . . ?
O9A C61A C62A 108.0(8) . . ?
O10 C63 C64 108.7(4) . . ?
C7 N1 C8 121.7(4) . . ?
C7 N1 Mn1 125.0(3) . . ?
C8 N1 Mn1 113.3(3) . . ?
C10 N2 C9 122.4(4) . . ?
C10 N2 Mn1 124.2(3) . . ?
C9 N2 Mn1 113.0(3) . . ?
C17 N3 Mn1 175.6(3) . . ?
C18 N4 Mn1 162.9(3) . . ?
C25 N5 C26 122.9(3) . . ?
C25 N5 Co1 125.8(3) . . ?
C26 N5 Co1 111.3(3) . . ?
C27 N6 C28 110.5(3) . . ?
C27 N6 Co1 107.4(2) . . ?
C28 N6 Co1 118.3(3) . . ?
C31 N7 C30 118.2(3) . . ?
C31 N7 Co1 122.5(3) . . ?
C30 N7 Co1 118.9(2) . . ?
C44 N8 C45 121.1(3) . . ?
C44 N8 Co2 126.8(3) . . ?
C45 N8 Co2 112.0(3) . . ?
C47 N9 C46 110.7(3) . . ?
C47 N9 Co2 118.4(2) . . ?
C46 N9 Co2 107.7(2) . . ?
C50 N10 C49 117.9(3) . . ?
C50 N10 Co2 122.6(3) . . ?
C49 N10 Co2 119.1(2) . . ?
C1 O1 Mn1 129.1(3) . . ?
C16 O2 Mn1 125.5(3) . . ?
C19 O3 Co1 122.7(2) . . ?
C37 O4 Co1 119.5(2) . . ?
C38 O5 Co2 123.8(2) . . ?
C56 O6 Co2 120.7(2) . . ?
C20 O7 C57A 121.0(4) . . ?
C20 O7 C57B 111.4(10) . . ?
C36 O8 C59 115.0(3) . . ?
C61B O9B C39 122.1(14) . . ?
C39 O9A C61A 113.3(8) . . ?
C55 O10 C63 112.5(3) . . ?
O1 Mn1 O2 95.24(12) . . ?
O1 Mn1 N2 173.38(13) . . ?
O2 Mn1 N2 91.02(14) . . ?
O1 Mn1 N1 91.82(13) . . ?
O2 Mn1 N1 172.85(14) . . ?
N2 Mn1 N1 81.88(15) . . ?
O1 Mn1 N3 92.16(12) . . ?
O2 Mn1 N3 92.98(12) . . ?
N2 Mn1 N3 89.67(13) . . ?
N1 Mn1 N3 87.86(13) . . ?
O1 Mn1 N4 94.69(11) . . ?
O2 Mn1 N4 91.67(11) . . ?
N2 Mn1 N4 82.94(12) . . ?
N1 Mn1 N4 86.63(12) . . ?
N3 Mn1 N4 171.34(12) . . ?
N5 Co1 C17 90.49(15) . . ?
N5 Co1 O3 93.37(13) . . ?
C17 Co1 O3 88.79(14) . . ?
N5 Co1 O4 86.15(12) . . ?
C17 Co1 O4 176.62(14) . . ?
O3 Co1 O4 91.71(11) . . ?
N5 Co1 N7 174.31(14) . . ?
C17 Co1 N7 93.90(15) . . ?
O3 Co1 N7 90.35(12) . . ?
O4 Co1 N7 89.44(12) . . ?
N5 Co1 N6 85.96(14) . . ?
C17 Co1 N6 92.23(15) . . ?
O3 Co1 N6 178.79(13) . . ?
O4 Co1 N6 87.24(12) . . ?
N7 Co1 N6 90.24(13) . . ?
N8 Co2 C18 91.83(14) . . ?
N8 Co2 O5 93.51(13) . . ?
C18 Co2 O5 88.65(14) . . ?
N8 Co2 O6 85.39(12) . . ?
C18 Co2 O6 177.21(13) . . ?
O5 Co2 O6 91.33(11) . . ?
N8 Co2 N10 173.35(14) . . ?
C18 Co2 N10 93.53(15) . . ?
O5 Co2 N10 90.56(12) . . ?
O6 Co2 N10 89.26(12) . . ?
N8 Co2 N9 85.66(14) . . ?
C18 Co2 N9 92.06(15) . . ?
O5 Co2 N9 178.93(13) . . ?
O6 Co2 N9 87.93(12) . . ?
N10 Co2 N9 90.20(13) . . ?
O9B C61B C62B 108.0(12) . . ?
C58B C57B O7 101.8(19) . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1434763'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-21 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         ?
_chemical_formula_sum            'C64 H72 Co2 Mn N10 O10'
_chemical_formula_weight         1314.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   35.108(2)
_cell_length_b                   9.1128(4)
_cell_length_c                   23.8187(18)
_cell_angle_alpha                90
_cell_angle_beta                 126.0410(10)
_cell_angle_gamma                90
_cell_volume                     6161.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2739
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_absorpt_special_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22119
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             5246
_reflns_number_gt                3777
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0509P)²] 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         5246
_refine_ls_number_parameters     366
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.948
_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
C25B C 0.04552(19) 0.5182(8) 0.5081(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
H25B H 0.0527 0.5202 0.5533 0.029 Uiso 0.497(7) 1 calc R U P A 2
C24B C 0.04056(18) 0.6482(7) 0.4737(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
H24B H 0.0445 0.7395 0.4958 0.029 Uiso 0.497(7) 1 calc R U P A 2
C26B C 0.03982(18) 0.3876(7) 0.4758(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
H26B H 0.0436 0.2989 0.4995 0.029 Uiso 0.497(7) 1 calc R U P A 2
C23B C 0.03005(19) 0.6465(7) 0.4085(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
H23B H 0.0269 0.7365 0.3859 0.029 Uiso 0.497(7) 1 calc R U P A 2
C27B C 0.0286(2) 0.3800(7) 0.4086(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
C22B C 0.0239(2) 0.5115(7) 0.3741(3) 0.0240(10) Uani 0.497(7) 1 d . . P A 2
C28B C 0.0253(3) 0.2374(8) 0.3768(3) 0.0240(10) Uani 0.497(7) 1 d D . P A 2
H28B H 0.0316 0.1544 0.4052 0.029 Uiso 0.497(7) 1 calc R U P A 2
C1 C 0.14055(8) -0.0045(3) 0.33458(13) 0.0181(6) Uani 1 1 d . . . . .
C2 C 0.13846(8) -0.0944(3) 0.38151(14) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.10669(9) -0.2083(3) 0.35772(16) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.1059 -0.2668 0.3900 0.035 Uiso 1 1 calc R U . . .
C4 C 0.07571(10) -0.2391(3) 0.28703(18) 0.0327(8) Uani 1 1 d . . . . .
H4 H 0.0537 -0.3172 0.2713 0.039 Uiso 1 1 calc R U . . .
C5 C 0.07717(9) -0.1569(3) 0.24079(17) 0.0316(8) Uani 1 1 d . . . . .
H5 H 0.0565 -0.1793 0.1927 0.038 Uiso 1 1 calc R U . . .
C6 C 0.10898(8) -0.0386(3) 0.26329(14) 0.0220(6) Uani 1 1 d . . . . .
C7 C 0.10739(9) 0.0453(3) 0.21080(14) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.0887 0.0084 0.1647 0.033 Uiso 1 1 calc R U . . .
C8 C 0.12651(10) 0.2453(3) 0.16629(14) 0.0312(7) Uani 1 1 d . . . . .
H8A H 0.0977 0.2172 0.1205 0.037 Uiso 1 1 calc R U . . .
H8B H 0.1542 0.2230 0.1666 0.037 Uiso 1 1 calc R U . . .
C9 C 0.12536(9) 0.4062(3) 0.17998(14) 0.0305(7) Uani 1 1 d . . . . .
H9A H 0.1292 0.4666 0.1490 0.037 Uiso 1 1 calc R U . . .
H9B H 0.0950 0.4318 0.1715 0.037 Uiso 1 1 calc R U . . .
C10 C 0.16045(9) 0.5826(3) 0.27416(15) 0.0290(7) Uani 1 1 d . . . . .
H10A H 0.1296 0.5912 0.2663 0.035 Uiso 1 1 calc R U . . .
H10B H 0.1612 0.6555 0.2440 0.035 Uiso 1 1 calc R U . . .
C11 C 0.19878(10) 0.6194(3) 0.34891(16) 0.0297(7) Uani 1 1 d . . . . .
H11A H 0.1946 0.7222 0.3578 0.036 Uiso 1 1 calc R U . . .
H11B H 0.2296 0.6128 0.3564 0.036 Uiso 1 1 calc R U . . .
C12 C 0.19961(9) 0.5199(3) 0.40105(14) 0.0226(6) Uani 1 1 d . . . . .
H12A H 0.2233 0.5555 0.4489 0.027 Uiso 1 1 calc R U . . .
H12B H 0.1684 0.5202 0.3925 0.027 Uiso 1 1 calc R U . . .
C13 C 0.25315(8) 0.3234(3) 0.43970(13) 0.0175(6) Uani 1 1 d . . . . .
H13 H 0.2707 0.3750 0.4825 0.021 Uiso 1 1 calc R U . . .
C14 C 0.27584(8) 0.1991(3) 0.43312(13) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.31947(8) 0.1520(3) 0.49251(14) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.3314 0.1947 0.5364 0.026 Uiso 1 1 calc R U . . .
C16 C 0.34473(9) 0.0456(3) 0.48765(15) 0.0262(7) Uani 1 1 d . . . . .
H16 H 0.3739 0.0129 0.5280 0.031 Uiso 1 1 calc R U . . .
C17 C 0.32729(9) -0.0146(3) 0.42292(15) 0.0251(7) Uani 1 1 d . . . . .
H17 H 0.3446 -0.0899 0.4197 0.030 Uiso 1 1 calc R U . . .
C18 C 0.28561(8) 0.0324(3) 0.36369(14) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.25823(8) 0.1419(3) 0.36736(13) 0.0162(6) Uani 1 1 d . . . . .
C20 C 0.11346(9) 0.3262(3) 0.29903(13) 0.0180(6) Uani 1 1 d . . . . .
C22A C 0.02334(19) 0.4696(5) 0.38363(18) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
C23A C 0.03150(15) 0.5891(4) 0.4256(2) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
H23A H 0.0277 0.6861 0.4084 0.032 Uiso 0.503(7) 1 calc R U P A 1
C24A C 0.04523(14) 0.5669(5) 0.4929(2) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
H24A H 0.0508 0.6485 0.5216 0.032 Uiso 0.503(7) 1 calc R U P A 1
C25A C 0.05082(14) 0.4250(6) 0.51817(17) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
H25A H 0.0602 0.4098 0.5642 0.032 Uiso 0.503(7) 1 calc R U P A 1
C26A C 0.04266(15) 0.3055(4) 0.4762(2) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
H26A H 0.0465 0.2086 0.4934 0.032 Uiso 0.503(7) 1 calc R U P A 1
C27A C 0.02893(19) 0.3278(4) 0.4089(2) 0.0271(11) Uani 0.503(7) 1 d G . P A 1
C28A C 0.0230(3) 0.2006(9) 0.3728(4) 0.0271(11) Uani 0.503(7) 1 d D . P A 1
H28A H 0.0252 0.1078 0.3926 0.032 Uiso 0.503(7) 1 calc R U P A 1
C29 C 0.01758(9) 0.0636(3) 0.28861(17) 0.0397(9) Uani 1 1 d . . . . .
H29A H 0.0104 -0.0166 0.3092 0.048 Uiso 1 1 calc R U . . .
H29B H 0.0496 0.0477 0.3012 0.048 Uiso 1 1 calc R U . . .
C30 C 0.16416(10) -0.1180(4) 0.49999(16) 0.0401(8) Uani 1 1 d . . . . .
H30A H 0.1935 -0.1037 0.5472 0.048 Uiso 1 1 calc R U . . .
H30B H 0.1585 -0.2249 0.4919 0.048 Uiso 1 1 calc R U . . .
C31 C 0.12394(11) -0.0488(4) 0.49612(18) 0.0522(9) Uani 1 1 d . . . . .
H31A H 0.1288 0.0576 0.5023 0.078 Uiso 1 1 calc R U . . .
H31B H 0.1223 -0.0891 0.5328 0.078 Uiso 1 1 calc R U . . .
H31C H 0.0944 -0.0696 0.4507 0.078 Uiso 1 1 calc R U . . .
C32 C 0.22893(9) -0.1066(3) 0.26302(16) 0.0320(7) Uani 1 1 d . . . . .
H32A H 0.2095 -0.0796 0.2791 0.038 Uiso 1 1 calc R U . . .
H32B H 0.2367 -0.2122 0.2725 0.038 Uiso 1 1 calc R U . . .
C33 C 0.20204(10) -0.0777(4) 0.18680(16) 0.0420(8) Uani 1 1 d . . . . .
H33A H 0.1958 0.0277 0.1780 0.063 Uiso 1 1 calc R U . . .
H33B H 0.1721 -0.1314 0.1619 0.063 Uiso 1 1 calc R U . . .
H33C H 0.2206 -0.1105 0.1706 0.063 Uiso 1 1 calc R U . . .
Co1 Co 0.16819(2) 0.26445(4) 0.30811(2) 0.01595(11) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.36936(6) 0.2500 0.01652(15) Uani 1 2 d S T P A .
N1 N 0.12934(7) 0.1659(3) 0.22192(11) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.16468(7) 0.4330(2) 0.25334(11) 0.0222(5) Uani 1 1 d . . . . .
H1N2 H 0.1943 0.4319 0.2562 0.027 Uiso 1 1 calc R U . . .
N3 N 0.21159(7) 0.3702(2) 0.39301(11) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.07790(7) 0.3544(2) 0.28905(12) 0.0227(5) Uani 1 1 d . . . . .
N5 N 0.01514(7) 0.2068(2) 0.31541(12) 0.0262(6) Uani 1 1 d D . . . .
O1 O 0.17208(5) 0.10110(17) 0.36079(9) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.21979(5) 0.19040(18) 0.30912(9) 0.0181(3) Uani 1 1 d . . . . .
O3A O 0.01313(19) 0.5000(6) 0.3216(3) 0.0181(3) Uani 0.503(7) 1 d . . P A 1
O3B O 0.01361(19) 0.5216(6) 0.3103(3) 0.0181(3) Uani 0.497(7) 1 d . . P A 2
O5 O 0.27179(6) -0.02046(19) 0.29971(10) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.17035(6) -0.0579(2) 0.45029(10) 0.0302(5) 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
C25B C26B 1.366(8) . ?
C25B C24B 1.393(8) . ?
C24B C23B 1.370(8) . ?
C26B C27B 1.406(8) . ?
C23B C22B 1.422(8) . ?
C27B C22B 1.406(8) . ?
C27B C28B 1.475(8) . ?
C22B O3B 1.343(9) . ?
C28B N5 1.315(4) . ?
C1 O1 1.315(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.422(4) . ?
C2 O6 1.374(3) . ?
C2 C3 1.378(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.358(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.438(4) . ?
C7 N1 1.278(3) . ?
C8 N1 1.461(3) . ?
C8 C9 1.508(4) . ?
C9 N2 1.477(3) . ?
C10 N2 1.488(3) . ?
C10 C11 1.508(4) . ?
C11 C12 1.524(4) . ?
C12 N3 1.473(3) . ?
C13 N3 1.280(3) . ?
C13 C14 1.445(3) . ?
C14 C19 1.403(4) . ?
C14 C15 1.408(3) . ?
C15 C16 1.364(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.373(4) . ?
C18 O5 1.386(3) . ?
C18 C19 1.423(3) . ?
C19 O2 1.319(3) . ?
C20 N4 1.154(3) . ?
C20 Co1 1.889(3) . ?
C22A O3A 1.329(6) . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.385(7) . ?
C28A N5 1.225(7) . ?
C29 N5 1.477(4) . ?
C29 C29 1.495(6) 2 ?
C30 O6 1.432(3) . ?
C30 C31 1.499(5) . ?
C32 O5 1.448(3) . ?
C32 C33 1.496(4) . ?
Co1 N1 1.894(2) . ?
Co1 O1 1.8995(17) . ?
Co1 O2 1.9200(16) . ?
Co1 N3 1.927(2) . ?
Co1 N2 1.971(2) . ?
Mn1 O3B 1.846(6) . ?
Mn1 O3B 1.846(6) 2 ?
Mn1 O3A 1.900(7) 2 ?
Mn1 O3A 1.900(7) . ?
Mn1 N5 1.982(2) 2 ?
Mn1 N5 1.982(2) . ?
Mn1 N4 2.317(2) . ?
Mn1 N4 2.317(2) 2 ?

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
C26B C25B C24B 118.8(6) . . ?
C23B C24B C25B 121.0(6) . . ?
C25B C26B C27B 122.3(5) . . ?
C24B C23B C22B 120.7(5) . . ?
C26B C27B C22B 118.7(5) . . ?
C26B C27B C28B 120.9(5) . . ?
C22B C27B C28B 120.2(5) . . ?
O3B C22B C27B 125.5(6) . . ?
O3B C22B C23B 116.1(5) . . ?
C27B C22B C23B 118.4(6) . . ?
N5 C28B C27B 130.3(6) . . ?
O1 C1 C6 125.3(2) . . ?
O1 C1 C2 117.8(2) . . ?
C6 C1 C2 116.9(2) . . ?
O6 C2 C3 124.5(3) . . ?
O6 C2 C1 114.5(2) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 121.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 117.3(3) . . ?
C1 C6 C7 122.0(2) . . ?
N1 C7 C6 124.5(2) . . ?
N1 C8 C9 106.4(2) . . ?
N2 C9 C8 106.9(2) . . ?
N2 C10 C11 113.7(2) . . ?
C10 C11 C12 113.9(2) . . ?
N3 C12 C11 108.4(2) . . ?
N3 C13 C14 125.9(2) . . ?
C19 C14 C15 120.8(2) . . ?
C19 C14 C13 120.2(2) . . ?
C15 C14 C13 118.2(2) . . ?
C16 C15 C14 120.6(3) . . ?
C15 C16 C17 119.3(2) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 O5 119.6(2) . . ?
C17 C18 C19 120.4(3) . . ?
O5 C18 C19 119.9(2) . . ?
O2 C19 C14 123.8(2) . . ?
O2 C19 C18 118.7(2) . . ?
C14 C19 C18 117.3(2) . . ?
N4 C20 Co1 173.9(2) . . ?
O3A C22A C23A 116.4(4) . . ?
O3A C22A C27A 123.5(4) . . ?
C23A C22A C27A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C28A C27A C26A 114.7(4) . . ?
C28A C27A C22A 125.3(4) . . ?
C26A C27A C22A 120.0 . . ?
N5 C28A C27A 120.5(6) . . ?
N5 C29 C29 108.41(15) . 2 ?
O6 C30 C31 112.6(3) . . ?
O5 C32 C33 109.1(2) . . ?
C20 Co1 N1 88.96(10) . . ?
C20 Co1 O1 88.97(9) . . ?
N1 Co1 O1 94.04(9) . . ?
C20 Co1 O2 174.31(9) . . ?
N1 Co1 O2 85.38(8) . . ?
O1 Co1 O2 90.90(7) . . ?
C20 Co1 N3 95.40(10) . . ?
N1 Co1 N3 174.36(9) . . ?
O1 Co1 N3 89.62(8) . . ?
O2 Co1 N3 90.29(8) . . ?
C20 Co1 N2 91.64(10) . . ?
N1 Co1 N2 85.83(10) . . ?
O1 Co1 N2 179.37(8) . . ?
O2 Co1 N2 88.47(8) . . ?
N3 Co1 N2 90.46(9) . . ?
O3B Mn1 O3B 82.6(3) . 2 ?
O3A Mn1 O3A 102.4(3) 2 . ?
O3B Mn1 N5 179.5(2) . 2 ?
O3B Mn1 N5 97.06(17) 2 2 ?
O3A Mn1 N5 87.24(16) 2 2 ?
O3A Mn1 N5 169.90(16) . 2 ?
O3B Mn1 N5 97.06(17) . . ?
O3B Mn1 N5 179.5(2) 2 . ?
O3A Mn1 N5 169.91(16) 2 . ?
O3A Mn1 N5 87.23(16) . . ?
N5 Mn1 N5 83.29(14) 2 . ?
O3B Mn1 N4 91.60(18) . . ?
O3B Mn1 N4 93.47(18) 2 . ?
O3A Mn1 N4 90.17(17) 2 . ?
O3A Mn1 N4 94.05(17) . . ?
N5 Mn1 N4 88.79(8) 2 . ?
N5 Mn1 N4 86.17(8) . . ?
O3B Mn1 N4 93.46(18) . 2 ?
O3B Mn1 N4 91.60(18) 2 2 ?
O3A Mn1 N4 94.05(17) 2 2 ?
O3A Mn1 N4 90.17(17) . 2 ?
N5 Mn1 N4 86.18(8) 2 2 ?
N5 Mn1 N4 88.79(8) . 2 ?
N4 Mn1 N4 173.26(10) . 2 ?
C7 N1 C8 121.8(2) . . ?
C7 N1 Co1 126.5(2) . . ?
C8 N1 Co1 111.69(18) . . ?
C9 N2 C10 109.8(2) . . ?
C9 N2 Co1 107.78(16) . . ?
C10 N2 Co1 118.24(17) . . ?
C13 N3 C12 117.5(2) . . ?
C13 N3 Co1 122.59(17) . . ?
C12 N3 Co1 119.31(16) . . ?
C20 N4 Mn1 166.9(2) . . ?
C28A N5 C29 114.1(4) . . ?
C28B N5 C29 128.4(4) . . ?
C28A N5 Mn1 133.7(4) . . ?
C28B N5 Mn1 119.2(4) . . ?
C29 N5 Mn1 112.18(19) . . ?
C1 O1 Co1 123.15(15) . . ?
C19 O2 Co1 120.34(16) . . ?
C22A O3A Mn1 129.2(4) . . ?
C22B O3B Mn1 127.1(4) . . ?
C18 O5 C32 114.8(2) . . ?
C2 O6 C30 118.7(2) . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071

