# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1403662'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Co Mn N8 O2, (H2 O)'
_chemical_formula_sum            'C32 H28 Co Mn N8 O3'
_chemical_formula_weight         686.49

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'

_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                   14.0141(12)
_cell_length_b                   11.9783(10)
_cell_length_c                   20.0014(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.989(4)
_cell_angle_gamma                90
_cell_volume                     3211.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.90

_exptl_crystal_description       PLATE
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71843
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6516
_reflns_number_gt                5055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0816P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6516
_refine_ls_number_parameters     406
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21524(3) 0.61042(4) 0.16189(2) 0.04323(15) Uani 1 1 d . . . . .
Mn1 Mn 0.41156(3) 0.96160(3) 0.25897(2) 0.03578(14) Uani 1 1 d . . . . .
N1B N 0.18507(18) 0.6350(2) 0.05993(13) 0.0458(6) Uani 1 1 d . U . . .
N2B N 0.1713(2) 0.4572(2) 0.13013(15) 0.0556(7) Uani 1 1 d . U . . .
C1B C 0.2000(3) 0.7283(3) 0.02753(18) 0.0625(9) Uani 1 1 d . U . . .
H1B H 0.2266 0.7906 0.0542 0.075 Uiso 1 1 calc R U . . .
C2B C 0.1770(3) 0.7348(4) -0.0451(2) 0.0774(12) Uani 1 1 d . U . . .
H2B H 0.1876 0.8012 -0.0660 0.093 Uiso 1 1 calc R U . . .
C3B C 0.1385(3) 0.6432(5) -0.08598(19) 0.0755(12) Uani 1 1 d . U . . .
C4B C 0.1232(2) 0.5479(4) -0.05265(18) 0.0658(10) Uani 1 1 d . U . . .
H4B H 0.0969 0.4850 -0.0788 0.079 Uiso 1 1 calc R U . . .
C5B C 0.1467(2) 0.5444(3) 0.02002(16) 0.0507(8) Uani 1 1 d . U . . .
C6B C 0.1382(2) 0.4445(3) 0.06018(18) 0.0530(8) Uani 1 1 d . U . . .
C7B C 0.1034(3) 0.3403(4) 0.0303(2) 0.0706(11) Uani 1 1 d . U . . .
H7B H 0.0801 0.3330 -0.0180 0.085 Uiso 1 1 calc R U . . .
C8B C 0.1038(3) 0.2484(4) 0.0726(3) 0.0847(13) Uani 1 1 d . U . . .
C9B C 0.1382(4) 0.2636(4) 0.1432(3) 0.0939(14) Uani 1 1 d . U . . .
H9B H 0.1404 0.2034 0.1730 0.113 Uiso 1 1 calc R U . . .
C10B C 0.1704(4) 0.3689(4) 0.1713(2) 0.0798(12) Uani 1 1 d . U . . .
H10B H 0.1918 0.3779 0.2196 0.096 Uiso 1 1 calc R U . . .
C11B C 0.1163(4) 0.6483(6) -0.1654(2) 0.114(2) Uani 1 1 d . U . . .
H11A H 0.0901 0.5778 -0.1853 0.171 Uiso 1 1 calc R U . . .
H11B H 0.1767 0.6644 -0.1770 0.171 Uiso 1 1 calc R U . . .
H11C H 0.0682 0.7060 -0.1838 0.171 Uiso 1 1 calc R U . . .
C12B C 0.0679(4) 0.1359(4) 0.0405(4) 0.130(2) Uani 1 1 d . U . . .
H12A H 0.0734 0.0820 0.0769 0.195 Uiso 1 1 calc R U . . .
H12B H 0.1082 0.1127 0.0115 0.195 Uiso 1 1 calc R U . . .
H12C H -0.0005 0.1417 0.0126 0.195 Uiso 1 1 calc R U . . .
C1 C 0.2544(2) 0.7565(3) 0.18908(15) 0.0449(7) Uani 1 1 d . . . . .
N1 N 0.2824(2) 0.8444(2) 0.20797(14) 0.0533(7) Uani 1 1 d . . . . .
C2 C 0.3530(2) 0.5766(2) 0.17130(15) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.4367(2) 0.5583(2) 0.18080(14) 0.0484(6) Uani 1 1 d . . . . .
C3 C 0.0821(3) 0.6518(4) 0.15860(18) 0.0626(10) Uani 1 1 d . . . . .
N3 N 0.0025(3) 0.6781(4) 0.1561(2) 0.1046(15) Uani 1 1 d . . . . .
C4 C 0.2399(3) 0.5782(4) 0.25739(19) 0.0723(11) Uani 1 1 d . . . . .
N4 N 0.2551(4) 0.5583(5) 0.3150(2) 0.131(2) Uani 1 1 d . . . . .
O1L O 0.33475(16) 1.06448(18) 0.29356(10) 0.0469(5) Uani 1 1 d . . . . .
O2L O 0.39254(16) 1.03462(15) 0.17307(10) 0.0416(5) Uani 1 1 d . . . . .
N1L N 0.43873(19) 0.8672(2) 0.34518(12) 0.0410(6) Uani 1 1 d . . . . .
N2L N 0.50250(17) 0.85128(18) 0.23473(12) 0.0373(5) Uani 1 1 d . . . . .
C1L C 0.3334(2) 1.0773(3) 0.35917(15) 0.0418(7) Uani 1 1 d . . . . .
C2L C 0.2876(3) 1.1749(3) 0.37590(18) 0.0535(8) Uani 1 1 d . . . . .
H2L H 0.2587 1.2262 0.3410 0.064 Uiso 1 1 calc R U . . .
C3L C 0.2856(3) 1.1944(3) 0.44379(19) 0.0607(9) Uani 1 1 d . . . . .
H3L H 0.2547 1.2585 0.4537 0.073 Uiso 1 1 calc R U . . .
C4L C 0.3289(3) 1.1198(4) 0.49740(19) 0.0641(11) Uani 1 1 d . . . . .
H4L H 0.3300 1.1357 0.5431 0.077 Uiso 1 1 calc R U . . .
C5L C 0.3704(2) 1.0219(3) 0.48207(17) 0.0580(9) Uani 1 1 d . . . . .
H5L H 0.3960 0.9700 0.5173 0.070 Uiso 1 1 calc R U . . .
C6L C 0.3745(2) 0.9995(3) 0.41346(15) 0.0448(7) Uani 1 1 d . . . . .
C7L C 0.4203(2) 0.8957(3) 0.40209(15) 0.0451(7) Uani 1 1 d . . . . .
H7L H 0.4379 0.8454 0.4391 0.054 Uiso 1 1 calc R U . . .
C8L C 0.4895(2) 0.7609(2) 0.33924(16) 0.0481(7) Uani 1 1 d . . . . .
H8LA H 0.4410 0.7046 0.3166 0.058 Uiso 1 1 calc R U . . .
H8LB H 0.5265 0.7338 0.3852 0.058 Uiso 1 1 calc R U . . .
C9L C 0.5603(2) 0.7854(2) 0.29554(15) 0.0449(7) Uani 1 1 d . . . . .
H9LA H 0.6177 0.8275 0.3227 0.054 Uiso 1 1 calc R U . . .
H9LB H 0.5835 0.7164 0.2803 0.054 Uiso 1 1 calc R U . . .
C10L C 0.5080(2) 0.8310(2) 0.17266(15) 0.0415(6) Uani 1 1 d . . . . .
H10L H 0.5506 0.7742 0.1675 0.050 Uiso 1 1 calc R U . . .
C11L C 0.4526(2) 0.8906(2) 0.11047(15) 0.0395(6) Uani 1 1 d . . . . .
C12L C 0.4559(3) 0.8501(3) 0.04479(16) 0.0514(8) Uani 1 1 d . . . . .
H12L H 0.4950 0.7881 0.0429 0.062 Uiso 1 1 calc R U . . .
C13L C 0.4022(3) 0.9008(3) -0.01628(17) 0.0572(9) Uani 1 1 d . . . . .
H13L H 0.4039 0.8724 -0.0592 0.069 Uiso 1 1 calc R U . . .
C14L C 0.3455(3) 0.9943(3) -0.01351(17) 0.0536(8) Uani 1 1 d . . . . .
H14L H 0.3094 1.0287 -0.0548 0.064 Uiso 1 1 calc R U . . .
C15L C 0.3420(2) 1.0373(3) 0.05008(15) 0.0457(7) Uani 1 1 d . . . . .
H15L H 0.3033 1.1001 0.0508 0.055 Uiso 1 1 calc R U . . .
C16L C 0.3959(2) 0.9878(2) 0.11320(14) 0.0367(6) Uani 1 1 d . . . . .
O1W O -0.1028(7) 0.9150(9) 0.1292(5) 0.315(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.867(3) . ?
Co1 C4 1.879(4) . ?
Co1 C3 1.913(4) . ?
Co1 C2 1.928(3) . ?
Co1 N1B 1.980(2) . ?
Co1 N2B 1.981(3) . ?
Mn1 O2L 1.8762(19) . ?
Mn1 O1L 1.895(2) . ?
Mn1 N2L 1.992(2) . ?
Mn1 N1L 2.003(2) . ?
Mn1 N1 2.282(3) . ?
Mn1 N2 2.412(3) 2_655 ?
N1B C1B 1.339(4) . ?
N1B C5B 1.361(4) . ?
N2B C10B 1.342(5) . ?
N2B C6B 1.348(4) . ?
C1B C2B 1.395(5) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.381(7) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.370(6) . ?
C3B C11B 1.528(5) . ?
C4B C5B 1.394(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.465(5) . ?
C6B C7B 1.408(5) . ?
C7B C8B 1.387(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.365(7) . ?
C8B C12B 1.513(6) . ?
C9B C10B 1.402(6) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C1 N1 1.149(4) . ?
C2 N2 1.153(4) . ?
N2 Mn1 2.412(3) 2_645 ?
C3 N3 1.146(5) . ?
C4 N4 1.134(5) . ?
O1L C1L 1.327(3) . ?
O2L C16L 1.336(3) . ?
N1L C7L 1.285(4) . ?
N1L C8L 1.480(4) . ?
N2L C10L 1.290(4) . ?
N2L C9L 1.477(3) . ?
C1L C2L 1.419(5) . ?
C1L C6L 1.419(5) . ?
C2L C3L 1.386(5) . ?
C2L H2L 0.9300 . ?
C3L C4L 1.392(6) . ?
C3L H3L 0.9300 . ?
C4L C5L 1.383(5) . ?
C4L H4L 0.9300 . ?
C5L C6L 1.416(4) . ?
C5L H5L 0.9300 . ?
C6L C7L 1.447(5) . ?
C7L H7L 0.9300 . ?
C8L C9L 1.530(4) . ?
C8L H8LA 0.9700 . ?
C8L H8LB 0.9700 . ?
C9L H9LA 0.9700 . ?
C9L H9LB 0.9700 . ?
C10L C11L 1.447(4) . ?
C10L H10L 0.9300 . ?
C11L C12L 1.413(4) . ?
C11L C16L 1.420(4) . ?
C12L C13L 1.375(5) . ?
C12L H12L 0.9300 . ?
C13L C14L 1.383(5) . ?
C13L H13L 0.9300 . ?
C14L C15L 1.387(4) . ?
C14L H14L 0.9300 . ?
C15L C16L 1.400(4) . ?
C15L H15L 0.9300 . ?

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
C1 Co1 C4 86.86(16) . . ?
C1 Co1 C3 88.15(15) . . ?
C4 Co1 C3 88.64(18) . . ?
C1 Co1 C2 88.15(12) . . ?
C4 Co1 C2 88.62(16) . . ?
C3 Co1 C2 175.51(13) . . ?
C1 Co1 N1B 96.71(12) . . ?
C4 Co1 N1B 176.36(15) . . ?
C3 Co1 N1B 90.77(13) . . ?
C2 Co1 N1B 92.19(11) . . ?
C1 Co1 N2B 178.21(13) . . ?
C4 Co1 N2B 94.78(16) . . ?
C3 Co1 N2B 91.16(14) . . ?
C2 Co1 N2B 92.61(12) . . ?
N1B Co1 N2B 81.64(12) . . ?
O2L Mn1 O1L 95.01(9) . . ?
O2L Mn1 N2L 90.93(9) . . ?
O1L Mn1 N2L 172.97(9) . . ?
O2L Mn1 N1L 172.64(9) . . ?
O1L Mn1 N1L 92.18(10) . . ?
N2L Mn1 N1L 82.01(10) . . ?
O2L Mn1 N1 89.74(10) . . ?
O1L Mn1 N1 95.87(10) . . ?
N2L Mn1 N1 87.90(10) . . ?
N1L Mn1 N1 87.95(10) . . ?
O2L Mn1 N2 95.86(9) . 2_655 ?
O1L Mn1 N2 90.98(10) . 2_655 ?
N2L Mn1 N2 84.66(9) . 2_655 ?
N1L Mn1 N2 85.58(9) . 2_655 ?
N1 Mn1 N2 170.75(10) . 2_655 ?
C1B N1B C5B 118.2(3) . . ?
C1B N1B Co1 127.3(2) . . ?
C5B N1B Co1 114.5(2) . . ?
C10B N2B C6B 119.1(3) . . ?
C10B N2B Co1 126.2(3) . . ?
C6B N2B Co1 114.7(2) . . ?
N1B C1B C2B 122.0(4) . . ?
N1B C1B H1B 119.0 . . ?
C2B C1B H1B 119.0 . . ?
C3B C2B C1B 120.2(4) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C4B C3B C2B 117.6(4) . . ?
C4B C3B C11B 121.7(5) . . ?
C2B C3B C11B 120.6(5) . . ?
C3B C4B C5B 120.6(4) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
N1B C5B C4B 121.3(3) . . ?
N1B C5B C6B 114.3(3) . . ?
C4B C5B C6B 124.3(3) . . ?
N2B C6B C7B 120.8(4) . . ?
N2B C6B C5B 114.7(3) . . ?
C7B C6B C5B 124.4(3) . . ?
C8B C7B C6B 120.4(4) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C9B C8B C7B 117.5(4) . . ?
C9B C8B C12B 122.1(5) . . ?
C7B C8B C12B 120.4(5) . . ?
C8B C9B C10B 120.7(5) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
N2B C10B C9B 121.5(4) . . ?
N2B C10B H10B 119.2 . . ?
C9B C10B H10B 119.2 . . ?
C3B C11B H11A 109.5 . . ?
C3B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C3B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C8B C12B H12A 109.5 . . ?
C8B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C8B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N1 C1 Co1 176.8(3) . . ?
C1 N1 Mn1 149.5(2) . . ?
N2 C2 Co1 176.1(3) . . ?
C2 N2 Mn1 151.6(2) . 2_645 ?
N3 C3 Co1 179.0(5) . . ?
N4 C4 Co1 179.6(6) . . ?
C1L O1L Mn1 127.60(19) . . ?
C16L O2L Mn1 126.32(17) . . ?
C7L N1L C8L 121.7(3) . . ?
C7L N1L Mn1 125.2(2) . . ?
C8L N1L Mn1 113.03(19) . . ?
C10L N2L C9L 121.3(2) . . ?
C10L N2L Mn1 125.6(2) . . ?
C9L N2L Mn1 112.93(18) . . ?
O1L C1L C2L 117.8(3) . . ?
O1L C1L C6L 124.1(3) . . ?
C2L C1L C6L 118.1(3) . . ?
C3L C2L C1L 120.7(3) . . ?
C3L C2L H2L 119.7 . . ?
C1L C2L H2L 119.7 . . ?
C2L C3L C4L 121.1(3) . . ?
C2L C3L H3L 119.4 . . ?
C4L C3L H3L 119.4 . . ?
C5L C4L C3L 119.4(3) . . ?
C5L C4L H4L 120.3 . . ?
C3L C4L H4L 120.3 . . ?
C4L C5L C6L 121.0(4) . . ?
C4L C5L H5L 119.5 . . ?
C6L C5L H5L 119.5 . . ?
C5L C6L C1L 119.7(3) . . ?
C5L C6L C7L 117.4(3) . . ?
C1L C6L C7L 122.9(3) . . ?
N1L C7L C6L 125.5(3) . . ?
N1L C7L H7L 117.3 . . ?
C6L C7L H7L 117.3 . . ?
N1L C8L C9L 106.7(2) . . ?
N1L C8L H8LA 110.4 . . ?
C9L C8L H8LA 110.4 . . ?
N1L C8L H8LB 110.4 . . ?
C9L C8L H8LB 110.4 . . ?
H8LA C8L H8LB 108.6 . . ?
N2L C9L C8L 106.4(2) . . ?
N2L C9L H9LA 110.5 . . ?
C8L C9L H9LA 110.5 . . ?
N2L C9L H9LB 110.5 . . ?
C8L C9L H9LB 110.5 . . ?
H9LA C9L H9LB 108.6 . . ?
N2L C10L C11L 124.5(3) . . ?
N2L C10L H10L 117.8 . . ?
C11L C10L H10L 117.8 . . ?
C12L C11L C16L 119.2(3) . . ?
C12L C11L C10L 118.3(3) . . ?
C16L C11L C10L 122.5(3) . . ?
C13L C12L C11L 121.1(3) . . ?
C13L C12L H12L 119.5 . . ?
C11L C12L H12L 119.5 . . ?
C12L C13L C14L 119.6(3) . . ?
C12L C13L H13L 120.2 . . ?
C14L C13L H13L 120.2 . . ?
C13L C14L C15L 120.8(3) . . ?
C13L C14L H14L 119.6 . . ?
C15L C14L H14L 119.6 . . ?
C14L C15L C16L 121.0(3) . . ?
C14L C15L H15L 119.5 . . ?
C16L C15L H15L 119.5 . . ?
O2L C16L C15L 118.7(3) . . ?
O2L C16L C11L 123.1(2) . . ?
C15L C16L C11L 118.3(3) . . ?

_refine_diff_density_max         1.041
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.211

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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 1403663'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Co Mn N8 O2'
_chemical_formula_sum            'C34 H26 Co Mn N8 O2'
_chemical_formula_weight         692.50

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.206(3)
_cell_length_b                   12.307(3)
_cell_length_c                   20.386(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.201(13)
_cell_angle_gamma                90
_cell_volume                     3212.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8229
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27556
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.670
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5790
_reflns_number_gt                4827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0670P)²+1.5424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5790
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Co1 Co 0.43490(3) 0.30632(3) 0.14170(2) 0.02902(13) Uani 1 1 d . . . . .
Mn1 Mn 0.24302(3) 0.44866(3) 0.31773(2) 0.02954(14) Uani 1 1 d . . . . .
C1 C 0.3793(2) 0.3208(2) 0.21883(16) 0.0332(6) Uani 1 1 d . . . . .
N1 N 0.3364(2) 0.3331(2) 0.26169(14) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.3639(2) 0.1675(2) 0.12815(14) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.32732(19) 0.0827(2) 0.12625(14) 0.0415(6) Uani 1 1 d . . . . .
C3 C 0.5064(2) 0.4436(2) 0.16248(16) 0.0366(7) Uani 1 1 d . . . . .
N3 N 0.5495(2) 0.5249(2) 0.17833(16) 0.0555(8) Uani 1 1 d . . . . .
C4 C 0.3086(2) 0.3807(2) 0.10210(15) 0.0368(7) Uani 1 1 d . . . . .
N4 N 0.2304(2) 0.4271(3) 0.08226(16) 0.0557(8) Uani 1 1 d . . . . .
N1L N 0.21503(19) 0.54349(18) 0.23492(13) 0.0348(6) Uani 1 1 d . . . . .
N2L N 0.37494(18) 0.53618(18) 0.34103(13) 0.0347(6) Uani 1 1 d . . . . .
O1L O 0.11234(14) 0.37702(16) 0.28887(11) 0.0392(5) Uani 1 1 d . . . . .
O2L O 0.28576(14) 0.36120(17) 0.39678(10) 0.0380(5) Uani 1 1 d . . . . .
C1L C 0.0325(2) 0.3987(3) 0.23554(16) 0.0403(7) Uani 1 1 d . . . . .
C2L C -0.0602(2) 0.3370(3) 0.2281(2) 0.0531(9) Uani 1 1 d . . . . .
H2L H -0.0651 0.2862 0.2610 0.064 Uiso 1 1 calc R U . . .
C3L C -0.1437(3) 0.3515(4) 0.1723(2) 0.0686(12) Uani 1 1 d . . . . .
H3L H -0.2037 0.3099 0.1683 0.082 Uiso 1 1 calc R U . . .
C4L C -0.1397(3) 0.4277(4) 0.1219(2) 0.0719(13) Uani 1 1 d . . . . .
H4L H -0.1959 0.4358 0.0845 0.086 Uiso 1 1 calc R U . . .
C5L C -0.0505(3) 0.4910(3) 0.1285(2) 0.0615(10) Uani 1 1 d . . . . .
H5L H -0.0478 0.5424 0.0955 0.074 Uiso 1 1 calc R U . . .
C6L C 0.0371(2) 0.4784(3) 0.18508(17) 0.0431(7) Uani 1 1 d . . . . .
C7L C 0.1293(3) 0.5447(3) 0.18728(16) 0.0434(8) Uani 1 1 d . . . . .
H7L H 0.1265 0.5922 0.1514 0.052 Uiso 1 1 calc R U . . .
C8L C 0.3066(2) 0.6099(2) 0.22843(17) 0.0429(7) Uani 1 1 d . . . . .
H8L1 H 0.2832 0.6761 0.2035 0.051 Uiso 1 1 calc R U . . .
H8L2 H 0.3493 0.5694 0.2045 0.051 Uiso 1 1 calc R U . . .
C9L C 0.3695(2) 0.6371(2) 0.29999(18) 0.0460(8) Uani 1 1 d . . . . .
H9L1 H 0.4392 0.6610 0.2992 0.055 Uiso 1 1 calc R U . . .
H9L2 H 0.3356 0.6947 0.3191 0.055 Uiso 1 1 calc R U . . .
C10L C 0.4585(2) 0.5080(2) 0.38528(17) 0.0412(7) Uani 1 1 d . . . . .
H10L H 0.5161 0.5537 0.3910 0.049 Uiso 1 1 calc R U . . .
C11L C 0.4704(2) 0.4106(2) 0.42717(15) 0.0374(7) Uani 1 1 d . . . . .
C12L C 0.5713(2) 0.3843(3) 0.46737(17) 0.0493(8) Uani 1 1 d . . . . .
H12L H 0.6268 0.4305 0.4669 0.059 Uiso 1 1 calc R U . . .
C13L C 0.5893(3) 0.2922(3) 0.50719(19) 0.0580(10) Uani 1 1 d . . . . .
H13L H 0.6564 0.2757 0.5323 0.070 Uiso 1 1 calc R U . . .
C14L C 0.5055(3) 0.2239(3) 0.5093(2) 0.0620(10) Uani 1 1 d . . . . .
H14L H 0.5174 0.1615 0.5358 0.074 Uiso 1 1 calc R U . . .
C15L C 0.4053(3) 0.2478(3) 0.47257(18) 0.0516(8) Uani 1 1 d . . . . .
H15L H 0.3507 0.2018 0.4756 0.062 Uiso 1 1 calc R U . . .
C16L C 0.3841(2) 0.3408(2) 0.43040(15) 0.0359(6) Uani 1 1 d . . . . .
N1P N 0.56688(17) 0.22214(19) 0.18463(12) 0.0325(5) Uani 1 1 d . . . . .
N2P N 0.48410(17) 0.2797(2) 0.05519(12) 0.0343(5) Uani 1 1 d . . . . .
C1P C 0.6185(2) 0.2074(3) 0.25019(16) 0.0389(7) Uani 1 1 d . . . . .
C2P C 0.6979(3) 0.1261(3) 0.26723(18) 0.0530(9) Uani 1 1 d . . . . .
H2P H 0.7331 0.1166 0.3123 0.064 Uiso 1 1 calc R U . . .
C3P C 0.7236(3) 0.0616(3) 0.21882(19) 0.0566(10) Uani 1 1 d . . . . .
H3P H 0.7728 0.0065 0.2312 0.068 Uiso 1 1 calc R U . . .
C4P C 0.6746(2) 0.0799(3) 0.14974(17) 0.0474(8) Uani 1 1 d . . . . .
C5P C 0.7016(3) 0.0232(3) 0.0939(2) 0.0659(11) Uani 1 1 d . . . . .
H5P H 0.7482 -0.0347 0.1032 0.079 Uiso 1 1 calc R U . . .
C6P C 0.6611(3) 0.0521(4) 0.0288(2) 0.0664(12) Uani 1 1 d . . . . .
H6P H 0.6801 0.0141 -0.0058 0.080 Uiso 1 1 calc R U . . .
C7P C 0.5880(3) 0.1417(3) 0.01228(17) 0.0497(8) Uani 1 1 d . . . . .
C8P C 0.5502(3) 0.1829(3) -0.05407(19) 0.0609(10) Uani 1 1 d . . . . .
H8P H 0.5697 0.1508 -0.0904 0.073 Uiso 1 1 calc R U . . .
C9P C 0.4845(3) 0.2708(3) -0.06388(19) 0.0597(10) Uani 1 1 d . . . . .
H9P H 0.4606 0.2992 -0.1072 0.072 Uiso 1 1 calc R U . . .
C10P C 0.4516(3) 0.3202(3) -0.00828(17) 0.0446(8) Uani 1 1 d . . . . .
C11P C 0.5541(2) 0.1938(2) 0.06579(16) 0.0376(7) Uani 1 1 d . . . . .
C12P C 0.5984(2) 0.1631(2) 0.13523(16) 0.0362(7) Uani 1 1 d . . . . .
C13P C 0.5955(3) 0.2772(3) 0.30583(17) 0.0524(9) Uani 1 1 d . . . . .
H13A H 0.5407 0.3276 0.2867 0.079 Uiso 1 1 calc R U . . .
H13B H 0.6573 0.3165 0.3279 0.079 Uiso 1 1 calc R U . . .
H13C H 0.5739 0.2318 0.3382 0.079 Uiso 1 1 calc R U . . .
C14P C 0.3815(3) 0.4195(3) -0.0225(2) 0.0622(11) Uani 1 1 d . . . . .
H14A H 0.3659 0.4436 0.0187 0.093 Uiso 1 1 calc R U . . .
H14B H 0.3177 0.4012 -0.0548 0.093 Uiso 1 1 calc R U . . .
H14C H 0.4164 0.4766 -0.0404 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C4 1.900(3) . ?
Co1 C1 1.900(3) . ?
Co1 C3 1.931(3) . ?
Co1 C2 1.936(3) . ?
Co1 N1P 2.032(2) . ?
Co1 N2P 2.050(2) . ?
Mn1 O1L 1.8983(19) . ?
Mn1 O2L 1.905(2) . ?
Mn1 N2L 2.004(2) . ?
Mn1 N1L 2.011(2) . ?
Mn1 N2 2.326(3) 2 ?
Mn1 N1 2.353(3) . ?
C1 N1 1.162(4) . ?
C2 N2 1.147(4) . ?
N2 Mn1 2.326(3) 2_545 ?
C3 N3 1.157(4) . ?
C4 N4 1.163(4) . ?
N1L C7L 1.298(4) . ?
N1L C8L 1.492(4) . ?
N2L C10L 1.290(4) . ?
N2L C9L 1.489(4) . ?
O1L C1L 1.343(4) . ?
O2L C16L 1.335(3) . ?
C1L C2L 1.417(4) . ?
C1L C6L 1.433(5) . ?
C2L C3L 1.388(5) . ?
C2L H2L 0.9300 . ?
C3L C4L 1.403(6) . ?
C3L H3L 0.9300 . ?
C4L C5L 1.391(6) . ?
C4L H4L 0.9300 . ?
C5L C6L 1.428(5) . ?
C5L H5L 0.9300 . ?
C6L C7L 1.458(5) . ?
C7L H7L 0.9300 . ?
C8L C9L 1.528(5) . ?
C8L H8L1 0.9700 . ?
C8L H8L2 0.9700 . ?
C9L H9L1 0.9700 . ?
C9L H9L2 0.9700 . ?
C10L C11L 1.458(4) . ?
C10L H10L 0.9300 . ?
C11L C12L 1.420(4) . ?
C11L C16L 1.441(4) . ?
C12L C13L 1.381(5) . ?
C12L H12L 0.9300 . ?
C13L C14L 1.398(5) . ?
C13L H13L 0.9300 . ?
C14L C15L 1.383(5) . ?
C14L H14L 0.9300 . ?
C15L C16L 1.418(4) . ?
C15L H15L 0.9300 . ?
N1P C1P 1.355(4) . ?
N1P C12P 1.386(4) . ?
N2P C10P 1.354(4) . ?
N2P C11P 1.387(4) . ?
C1P C2P 1.430(5) . ?
C1P C13P 1.512(5) . ?
C2P C3P 1.372(5) . ?
C2P H2P 0.9300 . ?
C3P C4P 1.416(5) . ?
C3P H3P 0.9300 . ?
C4P C12P 1.415(4) . ?
C4P C5P 1.453(5) . ?
C5P C6P 1.352(6) . ?
C5P H5P 0.9300 . ?
C6P C7P 1.450(5) . ?
C6P H6P 0.9300 . ?
C7P C8P 1.416(5) . ?
C7P C11P 1.428(4) . ?
C8P C9P 1.370(5) . ?
C8P H8P 0.9300 . ?
C9P C10P 1.443(5) . ?
C9P H9P 0.9300 . ?
C10P C14P 1.518(5) . ?
C11P C12P 1.443(4) . ?
C13P H13A 0.9600 . ?
C13P H13B 0.9600 . ?
C13P H13C 0.9600 . ?
C14P H14A 0.9600 . ?
C14P H14B 0.9600 . ?
C14P H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Co1 C1 80.17(13) . . ?
C4 Co1 C3 90.15(12) . . ?
C1 Co1 C3 90.22(12) . . ?
C4 Co1 C2 91.18(12) . . ?
C1 Co1 C2 85.91(11) . . ?
C3 Co1 C2 175.64(12) . . ?
C4 Co1 N1P 177.95(11) . . ?
C1 Co1 N1P 98.99(11) . . ?
C3 Co1 N1P 91.73(11) . . ?
C2 Co1 N1P 86.89(10) . . ?
C4 Co1 N2P 98.15(11) . . ?
C1 Co1 N2P 174.51(10) . . ?
C3 Co1 N2P 95.02(12) . . ?
C2 Co1 N2P 88.91(11) . . ?
N1P Co1 N2P 82.51(9) . . ?
O1L Mn1 O2L 93.32(9) . . ?
O1L Mn1 N2L 174.04(9) . . ?
O2L Mn1 N2L 92.49(9) . . ?
O1L Mn1 N1L 92.49(10) . . ?
O2L Mn1 N1L 173.58(9) . . ?
N2L Mn1 N1L 81.78(10) . . ?
O1L Mn1 N2 92.25(9) . 2 ?
O2L Mn1 N2 93.24(9) . 2 ?
N2L Mn1 N2 86.05(9) . 2 ?
N1L Mn1 N2 89.27(10) . 2 ?
O1L Mn1 N1 96.54(9) . . ?
O2L Mn1 N1 89.29(9) . . ?
N2L Mn1 N1 84.90(9) . . ?
N1L Mn1 N1 87.33(9) . . ?
N2 Mn1 N1 170.70(9) 2 . ?
N1 C1 Co1 173.3(3) . . ?
C1 N1 Mn1 148.7(2) . . ?
N2 C2 Co1 173.4(3) . . ?
C2 N2 Mn1 147.6(2) . 2_545 ?
N3 C3 Co1 176.6(3) . . ?
N4 C4 Co1 175.4(3) . . ?
C7L N1L C8L 120.3(3) . . ?
C7L N1L Mn1 125.6(2) . . ?
C8L N1L Mn1 113.98(19) . . ?
C10L N2L C9L 122.2(2) . . ?
C10L N2L Mn1 124.5(2) . . ?
C9L N2L Mn1 113.31(19) . . ?
C1L O1L Mn1 129.2(2) . . ?
C16L O2L Mn1 126.13(18) . . ?
O1L C1L C2L 117.8(3) . . ?
O1L C1L C6L 123.6(3) . . ?
C2L C1L C6L 118.6(3) . . ?
C3L C2L C1L 120.7(4) . . ?
C3L C2L H2L 119.7 . . ?
C1L C2L H2L 119.7 . . ?
C2L C3L C4L 121.4(4) . . ?
C2L C3L H3L 119.3 . . ?
C4L C3L H3L 119.3 . . ?
C5L C4L C3L 119.1(4) . . ?
C5L C4L H4L 120.4 . . ?
C3L C4L H4L 120.4 . . ?
C4L C5L C6L 121.1(4) . . ?
C4L C5L H5L 119.5 . . ?
C6L C5L H5L 119.5 . . ?
C5L C6L C1L 119.1(3) . . ?
C5L C6L C7L 118.0(3) . . ?
C1L C6L C7L 122.9(3) . . ?
N1L C7L C6L 125.8(3) . . ?
N1L C7L H7L 117.1 . . ?
C6L C7L H7L 117.1 . . ?
N1L C8L C9L 107.3(2) . . ?
N1L C8L H8L1 110.3 . . ?
C9L C8L H8L1 110.3 . . ?
N1L C8L H8L2 110.3 . . ?
C9L C8L H8L2 110.3 . . ?
H8L1 C8L H8L2 108.5 . . ?
N2L C9L C8L 107.1(2) . . ?
N2L C9L H9L1 110.3 . . ?
C8L C9L H9L1 110.3 . . ?
N2L C9L H9L2 110.3 . . ?
C8L C9L H9L2 110.3 . . ?
H9L1 C9L H9L2 108.5 . . ?
N2L C10L C11L 125.6(3) . . ?
N2L C10L H10L 117.2 . . ?
C11L C10L H10L 117.2 . . ?
C12L C11L C16L 118.6(3) . . ?
C12L C11L C10L 118.4(3) . . ?
C16L C11L C10L 123.0(3) . . ?
C13L C12L C11L 121.9(3) . . ?
C13L C12L H12L 119.1 . . ?
C11L C12L H12L 119.1 . . ?
C12L C13L C14L 119.2(3) . . ?
C12L C13L H13L 120.4 . . ?
C14L C13L H13L 120.4 . . ?
C15L C14L C13L 121.0(3) . . ?
C15L C14L H14L 119.5 . . ?
C13L C14L H14L 119.5 . . ?
C14L C15L C16L 121.3(3) . . ?
C14L C15L H15L 119.3 . . ?
C16L C15L H15L 119.3 . . ?
O2L C16L C15L 119.1(3) . . ?
O2L C16L C11L 123.0(3) . . ?
C15L C16L C11L 117.9(3) . . ?
C1P N1P C12P 118.6(2) . . ?
C1P N1P Co1 131.6(2) . . ?
C12P N1P Co1 109.45(18) . . ?
C10P N2P C11P 118.2(3) . . ?
C10P N2P Co1 132.1(2) . . ?
C11P N2P Co1 109.14(19) . . ?
N1P C1P C2P 119.7(3) . . ?
N1P C1P C13P 121.2(3) . . ?
C2P C1P C13P 119.1(3) . . ?
C3P C2P C1P 121.8(3) . . ?
C3P C2P H2P 119.1 . . ?
C1P C2P H2P 119.1 . . ?
C2P C3P C4P 119.3(3) . . ?
C2P C3P H3P 120.3 . . ?
C4P C3P H3P 120.3 . . ?
C12P C4P C3P 116.8(3) . . ?
C12P C4P C5P 118.9(3) . . ?
C3P C4P C5P 124.2(3) . . ?
C6P C5P C4P 121.9(3) . . ?
C6P C5P H5P 119.0 . . ?
C4P C5P H5P 119.0 . . ?
C5P C6P C7P 120.6(3) . . ?
C5P C6P H6P 119.7 . . ?
C7P C6P H6P 119.7 . . ?
C8P C7P C11P 117.8(3) . . ?
C8P C7P C6P 123.6(3) . . ?
C11P C7P C6P 118.6(3) . . ?
C9P C8P C7P 119.0(3) . . ?
C9P C8P H8P 120.5 . . ?
C7P C8P H8P 120.5 . . ?
C8P C9P C10P 121.3(3) . . ?
C8P C9P H9P 119.4 . . ?
C10P C9P H9P 119.4 . . ?
N2P C10P C9P 120.7(3) . . ?
N2P C10P C14P 120.9(3) . . ?
C9P C10P C14P 118.4(3) . . ?
N2P C11P C7P 123.0(3) . . ?
N2P C11P C12P 116.5(3) . . ?
C7P C11P C12P 120.3(3) . . ?
N1P C12P C4P 123.5(3) . . ?
N1P C12P C11P 117.0(3) . . ?
C4P C12P C11P 119.4(3) . . ?
C1P C13P H13A 109.5 . . ?
C1P C13P H13B 109.5 . . ?
H13A C13P H13B 109.5 . . ?
C1P C13P H13C 109.5 . . ?
H13A C13P H13C 109.5 . . ?
H13B C13P H13C 109.5 . . ?
C10P C14P H14A 109.5 . . ?
C10P C14P H14B 109.5 . . ?
H14A C14P H14B 109.5 . . ?
C10P C14P H14C 109.5 . . ?
H14A C14P H14C 109.5 . . ?
H14B C14P H14C 109.5 . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.133

_shelxl_version_number           2013-4

