# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_neo-musaleu-cu-2
_database_code_depnum_ccdc_archive 'CCDC 1510890'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_audit_creation_date             2016-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 Co Mn N7 O2, 2(H2 O)'
_chemical_formula_sum            'C33 H30 Co Mn N7 O4'
_chemical_formula_weight         702.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.8427(10)
_cell_length_b                   21.4714(9)
_cell_length_c                   12.3275(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6840.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3575
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.600
_cell_measurement_theta_min      3.950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14642
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.476
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  20
_diffrn_standards_number         10
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5029
_reflns_number_total             5994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+19.9194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C8X = N1-C8 = N2-C9 = N2-C9X
 1.48 with sigma of 0.01
 C8X-C9X \\sim C8-C9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9X) = Uanis(C9) = Uanis(C8X) = Uanis(C8)
Uiso(O2W) = Uiso(O3W) = Uiso(O4W) = Uiso(O5W)
4. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C8X(0.5)
 H8XA(0.5) H8XB(0.5) C9X(0.5) H9XA(0.5) H9XB(0.5) O2W(0.25) H2WA(0.25)
 H2WB(0.25) O3W(0.25) H3WA(0.25) H3WB(0.25) O4W(0.25) H4WA(0.25) H4WB(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C8X(H8XA,H8XB), C9X(H9XA,H9XB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C5(H5), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37109(3) 0.36070(4) 0.61936(6) 0.0288(2) Uani 1 1 d . . . . .
Mn1 Mn 0.26463(3) 0.19467(4) 0.40692(6) 0.0291(2) Uani 1 1 d . . . . .
O1 O 0.26384(14) 0.13084(17) 0.5128(3) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.20283(17) 0.2315(2) 0.4557(3) 0.0457(10) Uani 1 1 d . . . . .
N1 N 0.3269(2) 0.1582(3) 0.3362(4) 0.0540(14) Uani 1 1 d D . . . .
N2 N 0.27118(19) 0.2558(2) 0.2864(3) 0.0404(11) Uani 1 1 d D . . . .
N3 N 0.40994(15) 0.41683(19) 0.7166(3) 0.0262(9) Uani 1 1 d . . . . .
N4 N 0.35393(16) 0.44740(19) 0.5437(3) 0.0255(9) Uani 1 1 d . . . . .
N5 N 0.2807(2) 0.3616(3) 0.7787(4) 0.0452(13) Uani 1 1 d . . . . .
N6 N 0.4640(2) 0.3345(3) 0.4725(4) 0.0506(13) Uani 1 1 d . . . . .
N7 N 0.3151(3) 0.2554(3) 0.5069(4) 0.0651(19) Uani 1 1 d . . . . .
C16 C 0.1736(2) 0.2730(3) 0.4066(4) 0.0379(13) Uani 1 1 d . . . . .
C1 C 0.2892(2) 0.0777(3) 0.5135(4) 0.0342(12) Uani 1 1 d . . . . .
C2 C 0.2756(2) 0.0335(3) 0.5920(5) 0.0434(14) Uani 1 1 d . . . . .
H2 H 0.2500 0.0431 0.6422 0.052 Uiso 1 1 calc R . . . .
C3 C 0.2992(3) -0.0237(4) 0.5965(7) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.2897 -0.0521 0.6498 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3373(4) -0.0393(4) 0.5216(10) 0.098(4) Uani 1 1 d . . . . .
H4 H 0.3527 -0.0784 0.5235 0.117 Uiso 1 1 calc R . . . .
C6 C 0.3284(3) 0.0625(3) 0.4390(6) 0.0545(17) Uani 1 1 d . . . . .
C7 C 0.3467(3) 0.1050(4) 0.3574(6) 0.0596(19) Uani 1 1 d . . . . .
H7 H 0.3752 0.0928 0.3167 0.071 Uiso 1 1 calc R . . . .
C10 C 0.2365(3) 0.2937(3) 0.2550(4) 0.0437(15) Uani 1 1 d . . . . .
H10 H 0.2431 0.3165 0.1923 0.052 Uiso 1 1 calc R . . . .
C11 C 0.1884(3) 0.3040(3) 0.3084(5) 0.0480(15) Uani 1 1 d . . . . .
C12 C 0.1525(4) 0.3446(4) 0.2600(7) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.1612 0.3642 0.1952 0.085 Uiso 1 1 calc R . . . .
C13 C 0.1051(4) 0.3562(4) 0.3053(8) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.0820 0.3831 0.2712 0.099 Uiso 1 1 calc R . . . .
C14 C 0.0917(3) 0.3278(4) 0.4020(7) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.0596 0.3360 0.4329 0.078 Uiso 1 1 calc R . . . .
C15 C 0.1252(3) 0.2874(3) 0.4530(5) 0.0454(15) Uani 1 1 d . . . . .
H15 H 0.1159 0.2695 0.5188 0.055 Uiso 1 1 calc R . . . .
C17 C 0.4390(3) 0.3302(3) 0.8254(5) 0.0417(14) Uani 1 1 d . . . . .
H17A H 0.4059 0.3165 0.8516 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.4650 0.3218 0.8792 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.4473 0.3083 0.7598 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.43720(19) 0.3984(3) 0.8032(4) 0.0290(11) Uani 1 1 d . . . . .
C5 C 0.3520(4) 0.0031(4) 0.4453(9) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.3781 -0.0071 0.3964 0.103 Uiso 1 1 calc R . . . .
C19 C 0.4612(2) 0.4425(3) 0.8702(4) 0.0305(11) Uani 1 1 d . . . . .
H19 H 0.4803 0.4290 0.9297 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4573(2) 0.5046(3) 0.8503(4) 0.0312(11) Uani 1 1 d . . . . .
H20 H 0.4729 0.5334 0.8963 0.037 Uiso 1 1 calc R . . . .
C21 C 0.42875(19) 0.5250(2) 0.7576(4) 0.0283(10) Uani 1 1 d . . . . .
C22 C 0.4238(2) 0.5887(2) 0.7262(4) 0.0316(11) Uani 1 1 d . . . . .
H22 H 0.4387 0.6198 0.7684 0.038 Uiso 1 1 calc R . . . .
C23 C 0.3975(2) 0.6042(2) 0.6353(4) 0.0339(12) Uani 1 1 d . . . . .
H23 H 0.3957 0.6457 0.6144 0.041 Uiso 1 1 calc R . . . .
C24 C 0.37218(19) 0.5578(2) 0.5705(4) 0.0290(11) Uani 1 1 d . . . . .
C29 C 0.37627(18) 0.4953(2) 0.6002(4) 0.0246(10) Uani 1 1 d . . . . .
C30 C 0.40552(18) 0.4785(2) 0.6940(4) 0.0249(10) Uani 1 1 d . . . . .
C25 C 0.3438(2) 0.5716(3) 0.4759(4) 0.0324(11) Uani 1 1 d . . . . .
H25 H 0.3400 0.6124 0.4522 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3220(2) 0.5236(3) 0.4202(4) 0.0330(11) Uani 1 1 d . . . . .
H26 H 0.3033 0.5322 0.3575 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3269(2) 0.4619(3) 0.4545(4) 0.0314(11) Uani 1 1 d . . . . .
C28 C 0.3013(2) 0.4100(3) 0.3927(4) 0.0426(14) Uani 1 1 d . . . . .
H28A H 0.3273 0.3830 0.3628 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.2808 0.4271 0.3350 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.2794 0.3866 0.4408 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.3144(2) 0.3630(3) 0.7181(4) 0.0376(13) Uani 1 1 d . . . . .
C32 C 0.4298(2) 0.3449(3) 0.5283(4) 0.0352(12) Uani 1 1 d . . . . .
C33 C 0.3361(3) 0.2966(3) 0.5471(5) 0.0466(16) Uani 1 1 d . . . . .
C8 C 0.3388(6) 0.1845(6) 0.2256(7) 0.0487(18) Uani 0.5 1 d D . P A 1
H8A H 0.3178 0.1650 0.1699 0.058 Uiso 0.5 1 calc R . P A 1
H8B H 0.3751 0.1795 0.2075 0.058 Uiso 0.5 1 calc R . P A 1
C9 C 0.3246(4) 0.2532(6) 0.2402(11) 0.0487(18) Uani 0.5 1 d D . P A 1
H9A H 0.3489 0.2733 0.2889 0.058 Uiso 0.5 1 calc R . P A 1
H9B H 0.3257 0.2746 0.1709 0.058 Uiso 0.5 1 calc R . P A 1
C8X C 0.3547(5) 0.2094(5) 0.2784(9) 0.0487(18) Uani 0.5 1 d D . P A 2
H8XA H 0.3818 0.1927 0.2324 0.058 Uiso 0.5 1 calc R . P A 2
H8XB H 0.3700 0.2381 0.3299 0.058 Uiso 0.5 1 calc R . P A 2
C9X C 0.3134(4) 0.2421(7) 0.2104(8) 0.0487(18) Uani 0.5 1 d D . P A 2
H9XA H 0.3269 0.2801 0.1790 0.058 Uiso 0.5 1 calc R . P A 2
H9XB H 0.3014 0.2152 0.1523 0.058 Uiso 0.5 1 calc R . P A 2
O1W O 0.5270(3) 0.2529(3) 0.3514(5) 0.0871(19) Uani 1 1 d . . . . .
H1WA H 0.5126 0.2710 0.4047 0.131 Uiso 1 1 d R . . . .
H1WB H 0.5219 0.2137 0.3592 0.131 Uiso 1 1 d R . . . .
O2W O 0.4352(10) 0.1753(12) 0.485(2) 0.083(3) Uiso 0.25 1 d . . P . .
H2WA H 0.4601 0.2004 0.4966 0.124 Uiso 0.25 1 d R . P . .
H2WB H 0.4075 0.1907 0.5109 0.124 Uiso 0.25 1 d R . P . .
O3W O 0.4554(10) 0.1244(11) 0.191(2) 0.083(3) Uiso 0.25 1 d . . P . .
H3WA H 0.4225 0.1286 0.1716 0.124 Uiso 0.25 1 d R . P . .
H3WB H 0.4694 0.1157 0.1291 0.124 Uiso 0.25 1 d R . P . .
O4W O 0.5032(10) 0.1251(12) 0.382(2) 0.083(3) Uiso 0.25 1 d . . P . .
H4WA H 0.4938 0.1044 0.3270 0.124 Uiso 0.25 1 d R . P . .
H4WB H 0.5247 0.1038 0.4191 0.124 Uiso 0.25 1 d R . P . .
O5W O 0.4702(10) 0.0809(12) 0.554(2) 0.083(3) Uiso 0.25 1 d . . P . .
H5WA H 0.4573 0.0481 0.5820 0.124 Uiso 0.25 1 d R . P . .
H5WB H 0.4988 0.0719 0.5237 0.124 Uiso 0.25 1 d R . P . .


_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 N3 1.974(4) . ?
Co1 N4 2.129(4) . ?
Co1 C31 1.906(6) . ?
Co1 C32 1.917(6) . ?
Co1 C33 1.872(6) . ?
Mn1 O1 1.892(4) . ?
Mn1 O2 1.881(4) . ?
Mn1 N1 1.992(6) . ?
Mn1 N2 1.989(5) . ?
Mn1 N5 2.310(5) 2_554 ?
Mn1 N7 2.219(5) . ?
O1 C1 1.316(7) . ?
O2 C16 1.316(7) . ?
N1 C7 1.277(9) . ?
N1 C8 1.506(8) . ?
N1 C8X 1.493(8) . ?
N2 C10 1.271(8) . ?
N2 C9 1.495(9) . ?
N2 C9X 1.468(9) . ?
N3 C18 1.340(6) . ?
N3 C30 1.357(6) . ?
N4 C29 1.370(6) . ?
N4 C27 1.340(7) . ?
N5 Mn1 2.310(5) 2 ?
N5 C31 1.147(8) . ?
N6 C32 1.142(8) . ?
N7 C33 1.150(8) . ?
C16 C11 1.434(8) . ?
C16 C15 1.408(9) . ?
C1 C2 1.400(8) . ?
C1 C6 1.406(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(13) . ?
C6 C7 1.438(10) . ?
C6 C5 1.416(11) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.424(10) . ?
C11 C12 1.407(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(10) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.490(8) . ?
C18 C19 1.401(7) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.361(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.428(7) . ?
C21 C22 1.427(7) . ?
C21 C30 1.405(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.434(8) . ?
C24 C29 1.396(7) . ?
C24 C25 1.409(8) . ?
C29 C30 1.427(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(8) . ?
C27 C28 1.505(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8X H8XA 0.9700 . ?
C8X H8XB 0.9700 . ?
C8X C9X 1.527(13) . ?
C9X H9XA 0.9700 . ?
C9X H9XB 0.9700 . ?
O1W H1WA 0.8484 . ?
O1W H1WB 0.8571 . ?
O2W H2WA 0.8497 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8894 . ?
O3W H3WB 0.8627 . ?
O4W O3W 1.40(3) 3_655 ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8503 . ?
O5W H5WB 0.8507 . ?

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
N3 Co1 N4 80.67(16) . . ?
C31 Co1 N3 89.30(19) . . ?
C31 Co1 N4 95.6(2) . . ?
C31 Co1 C32 170.7(2) . . ?
C32 Co1 N3 93.5(2) . . ?
C32 Co1 N4 93.6(2) . . ?
C33 Co1 N3 169.5(2) . . ?
C33 Co1 N4 109.5(2) . . ?
C33 Co1 C31 87.2(3) . . ?
C33 Co1 C32 88.4(3) . . ?
O1 Mn1 N1 91.49(19) . . ?
O1 Mn1 N2 173.46(19) . . ?
O1 Mn1 N5 95.01(17) . 2_554 ?
O1 Mn1 N7 92.82(18) . . ?
O2 Mn1 O1 94.28(17) . . ?
O2 Mn1 N1 172.7(2) . . ?
O2 Mn1 N2 91.95(19) . . ?
O2 Mn1 N5 90.5(2) . 2_554 ?
O2 Mn1 N7 94.3(3) . . ?
N1 Mn1 N5 84.5(2) . 2_554 ?
N1 Mn1 N7 89.9(3) . . ?
N2 Mn1 N1 82.1(2) . . ?
N2 Mn1 N5 82.94(18) . 2_554 ?
N2 Mn1 N7 88.7(2) . . ?
N7 Mn1 N5 170.51(19) . 2_554 ?
C1 O1 Mn1 128.9(3) . . ?
C16 O2 Mn1 128.7(4) . . ?
C7 N1 Mn1 125.8(4) . . ?
C7 N1 C8 116.0(7) . . ?
C7 N1 C8X 124.4(7) . . ?
C8 N1 Mn1 114.5(6) . . ?
C8X N1 Mn1 107.9(6) . . ?
C10 N2 Mn1 126.2(4) . . ?
C10 N2 C9 123.9(7) . . ?
C10 N2 C9X 117.2(6) . . ?
C9 N2 Mn1 109.9(6) . . ?
C9X N2 Mn1 114.1(6) . . ?
C18 N3 Co1 124.8(3) . . ?
C18 N3 C30 119.8(4) . . ?
C30 N3 Co1 115.3(3) . . ?
C29 N4 Co1 110.2(3) . . ?
C27 N4 Co1 132.2(4) . . ?
C27 N4 C29 117.5(4) . . ?
C31 N5 Mn1 147.5(5) . 2 ?
C33 N7 Mn1 165.7(6) . . ?
O2 C16 C11 123.3(6) . . ?
O2 C16 C15 118.2(5) . . ?
C15 C16 C11 118.6(6) . . ?
O1 C1 C2 117.9(5) . . ?
O1 C1 C6 123.7(5) . . ?
C2 C1 C6 118.4(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C1 C6 C7 123.2(6) . . ?
C1 C6 C5 118.9(7) . . ?
C5 C6 C7 117.9(7) . . ?
N1 C7 C6 125.4(6) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C11 125.0(5) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C16 123.5(6) . . ?
C12 C11 C16 118.0(7) . . ?
C12 C11 C10 118.4(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N3 C18 C17 117.0(5) . . ?
N3 C18 C19 120.2(5) . . ?
C19 C18 C17 122.8(5) . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 123.9(5) . . ?
C30 C21 C20 116.7(5) . . ?
C30 C21 C22 119.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C29 C24 C23 119.2(5) . . ?
C29 C24 C25 117.3(5) . . ?
C25 C24 C23 123.6(5) . . ?
N4 C29 C24 123.8(5) . . ?
N4 C29 C30 116.4(4) . . ?
C24 C29 C30 119.7(5) . . ?
N3 C30 C21 122.9(4) . . ?
N3 C30 C29 117.2(4) . . ?
C21 C30 C29 119.9(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
N4 C27 C26 121.1(5) . . ?
N4 C27 C28 118.2(5) . . ?
C26 C27 C28 120.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C31 Co1 176.9(6) . . ?
N6 C32 Co1 178.4(5) . . ?
N7 C33 Co1 176.7(6) . . ?
N1 C8 H8A 111.4 . . ?
N1 C8 H8B 111.4 . . ?
N1 C8 C9 101.9(9) . . ?
H8A C8 H8B 109.3 . . ?
C9 C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
N2 C9 C8 107.5(9) . . ?
N2 C9 H9A 110.2 . . ?
N2 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N1 C8X H8XA 110.7 . . ?
N1 C8X H8XB 110.7 . . ?
N1 C8X C9X 105.4(10) . . ?
H8XA C8X H8XB 108.8 . . ?
C9X C8X H8XA 110.7 . . ?
C9X C8X H8XB 110.7 . . ?
N2 C9X C8X 105.1(8) . . ?
N2 C9X H9XA 110.7 . . ?
N2 C9X H9XB 110.7 . . ?
C8X C9X H9XA 110.7 . . ?
C8X C9X H9XB 110.7 . . ?
H9XA C9X H9XB 108.8 . . ?
H1WA O1W H1WB 107.1 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 100.8 . . ?
O3W O4W H4WA 72.1 3_655 . ?
O3W O4W H4WB 80.6 3_655 . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C18 C17 1.5(7) . . . . ?
Co1 N3 C18 C19 -176.7(4) . . . . ?
Co1 N3 C30 C21 177.2(4) . . . . ?
Co1 N3 C30 C29 -3.6(5) . . . . ?
Co1 N4 C29 C24 179.7(4) . . . . ?
Co1 N4 C29 C30 0.3(5) . . . . ?
Co1 N4 C27 C26 -178.8(4) . . . . ?
Co1 N4 C27 C28 1.9(7) . . . . ?
Mn1 O1 C1 C2 -169.5(4) . . . . ?
Mn1 O1 C1 C6 9.5(8) . . . . ?
Mn1 O2 C16 C11 -8.4(8) . . . . ?
Mn1 O2 C16 C15 171.5(4) . . . . ?
Mn1 N1 C7 C6 -2.2(12) . . . . ?
Mn1 N1 C8 C9 37.2(10) . . . . ?
Mn1 N1 C8X C9X -50.3(9) . . . . ?
Mn1 N2 C10 C11 7.2(8) . . . . ?
Mn1 N2 C9 C8 45.4(10) . . . . ?
Mn1 N2 C9X C8X -30.5(12) . . . . ?
O1 Mn1 O2 C16 -165.8(5) . . . . ?
O1 C1 C2 C3 178.3(6) . . . . ?
O1 C1 C6 C7 3.2(11) . . . . ?
O1 C1 C6 C5 -178.1(7) . . . . ?
O2 Mn1 O1 C1 161.9(4) . . . . ?
O2 C16 C11 C10 -0.9(9) . . . . ?
O2 C16 C11 C12 176.2(6) . . . . ?
O2 C16 C15 C14 -176.2(6) . . . . ?
N1 Mn1 O1 C1 -13.6(4) . . . . ?
N1 C8 C9 N2 -51.4(12) . . . . ?
N1 C8X C9X N2 51.3(12) . . . . ?
N2 Mn1 O2 C16 12.2(5) . . . . ?
N2 C10 C11 C16 1.1(9) . . . . ?
N2 C10 C11 C12 -176.0(6) . . . . ?
N3 C18 C19 C20 0.6(8) . . . . ?
N4 C29 C30 N3 2.1(6) . . . . ?
N4 C29 C30 C21 -178.7(4) . . . . ?
N5 Mn1 O1 C1 71.1(4) 2_554 . . . ?
N5 Mn1 O2 C16 -70.8(5) 2_554 . . . ?
N7 Mn1 O1 C1 -103.6(5) . . . . ?
N7 Mn1 O2 C16 101.0(5) . . . . ?
C16 C11 C12 C13 1.7(12) . . . . ?
C1 C2 C3 C4 -0.6(13) . . . . ?
C1 C6 C7 N1 -6.7(13) . . . . ?
C1 C6 C5 C4 0.2(15) . . . . ?
C2 C1 C6 C7 -177.8(7) . . . . ?
C2 C1 C6 C5 0.9(11) . . . . ?
C2 C3 C4 C5 1.7(17) . . . . ?
C3 C4 C5 C6 -1.5(18) . . . . ?
C6 C1 C2 C3 -0.7(9) . . . . ?
C7 N1 C8 C9 -163.4(8) . . . . ?
C7 N1 C8X C9X 145.0(9) . . . . ?
C7 C6 C5 C4 179.0(10) . . . . ?
C10 N2 C9 C8 -137.5(8) . . . . ?
C10 N2 C9X C8X 166.4(8) . . . . ?
C10 C11 C12 C13 179.0(8) . . . . ?
C11 C16 C15 C14 3.6(9) . . . . ?
C11 C12 C13 C14 0.4(15) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C15 C16 C11 C10 179.3(5) . . . . ?
C15 C16 C11 C12 -3.6(9) . . . . ?
C17 C18 C19 C20 -177.5(5) . . . . ?
C18 N3 C30 C21 0.4(7) . . . . ?
C18 N3 C30 C29 179.6(4) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C5 C6 C7 N1 174.5(9) . . . . ?
C19 C20 C21 C22 -177.4(5) . . . . ?
C19 C20 C21 C30 1.4(7) . . . . ?
C20 C21 C22 C23 177.9(5) . . . . ?
C20 C21 C30 N3 -1.0(7) . . . . ?
C20 C21 C30 C29 179.8(4) . . . . ?
C21 C22 C23 C24 2.5(8) . . . . ?
C22 C21 C30 N3 177.8(5) . . . . ?
C22 C21 C30 C29 -1.4(7) . . . . ?
C22 C23 C24 C29 -2.1(8) . . . . ?
C22 C23 C24 C25 179.2(5) . . . . ?
C23 C24 C29 N4 -179.6(4) . . . . ?
C23 C24 C29 C30 -0.2(7) . . . . ?
C23 C24 C25 C26 179.2(5) . . . . ?
C24 C29 C30 N3 -177.4(4) . . . . ?
C24 C29 C30 C21 1.9(7) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C29 N4 C27 C26 0.4(7) . . . . ?
C29 N4 C27 C28 -178.9(5) . . . . ?
C29 C24 C25 C26 0.4(7) . . . . ?
C30 N3 C18 C17 178.0(5) . . . . ?
C30 N3 C18 C19 -0.2(7) . . . . ?
C30 C21 C22 C23 -0.8(8) . . . . ?
C25 C24 C29 N4 -0.8(7) . . . . ?
C25 C24 C29 C30 178.7(4) . . . . ?
C25 C26 C27 N4 -0.8(8) . . . . ?
C25 C26 C27 C28 178.5(5) . . . . ?
C27 N4 C29 C24 0.4(7) . . . . ?
C27 N4 C29 C30 -179.1(4) . . . . ?
C8 N1 C7 C6 -158.9(9) . . . . ?
C9 N2 C10 C11 -169.5(7) . . . . ?
C8X N1 C7 C6 159.8(9) . . . . ?
C9X N2 C10 C11 168.1(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
