# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1892383'
loop_
_audit_author_name
_audit_author_address
'Nadia Marino'
;Universit? della Calabria
Italy
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_vrf_PLAT771_1                   
;
PROBLEM: Suspect N-H Bond in CIF: N4       --H1        ..       2.65 Ang.  
RESPONSE: Fake bond added in the CIF as a mean to get the desired 
          N...H distance with standard deviation.
;
_vrf_PLAT260_1                   
;
PROBLEM: Large Average Ueq of Residue Including       O1W      0.167 Check 
RESPONSE: The water molecule of crystallization O1w is somewhat disordered.
          It has only one possible H-bond acceptor in its immediate 
          surrounding (atom N3, belonging to a coordinated CN group).
;
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The H atoms on the water molecule of crystallization O1w have not
          been found neither calculated.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H10 N12 Co2, 2(C24 H20 P), 2(H2 O)'
_chemical_formula_sum            'C70 H54 Co2 N12 O2 P2'
_chemical_formula_weight         1275.05

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.0615(2)
_cell_length_b                   25.7607(5)
_cell_length_c                   13.9161(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.6720(10)
_cell_angle_gamma                90
_cell_volume                     3127.68(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.92

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.638
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_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            123588
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7525
_reflns_number_gt                6234
_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    'DIAMOND, a Crystal Impact software'
_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)+(0.0387P)²+1.2241P] 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         7525
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 -0.12314(2) -0.00988(2) 0.20385(2) 0.02919(7) Uani 1 1 d . . . . .
N1 N 0.09458(16) 0.00579(5) 0.26414(10) 0.0295(3) Uani 1 1 d . . . . .
N2 N -0.06192(15) -0.00150(5) 0.07998(10) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.1635(2) 0.01426(7) 0.36061(12) 0.0373(4) Uani 1 1 d . . . . .
H1 H 0.1045 0.0150 0.4059 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3196(2) 0.02194(8) 0.39495(13) 0.0424(4) Uani 1 1 d . . . . .
H2 H 0.3646 0.0280 0.4624 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4082(2) 0.02065(8) 0.32918(14) 0.0436(5) Uani 1 1 d . . . . .
H3 H 0.5140 0.0243 0.3517 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3374(2) 0.01380(8) 0.22865(13) 0.0382(4) Uani 1 1 d . . . . .
H4 H 0.3945 0.0140 0.1822 0.046 Uiso 1 1 calc R U . . .
C5 C 0.18092(18) 0.00668(7) 0.19849(11) 0.0289(3) Uani 1 1 d . . . . .
C6 C 0.09110(18) 0.00174(6) 0.09415(11) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.15330(19) 0.00266(7) 0.01323(12) 0.0299(3) Uani 1 1 d . . . . .
H7 H 0.2591 0.0041 0.0239 0.036 Uiso 1 1 calc R U . . .
N3 N -0.1902(3) 0.10602(8) 0.20557(18) 0.0729(6) Uani 1 1 d . . . . .
C8 C -0.1704(2) 0.06223(8) 0.20598(14) 0.0432(4) Uani 1 1 d . . . . .
N4 N -0.1991(2) -0.02966(8) 0.39848(12) 0.0564(5) Uani 1 1 d . . . . .
C9 C -0.1710(2) -0.02143(8) 0.32433(13) 0.0384(4) Uani 1 1 d . . . . .
N5 N -0.45260(19) -0.03369(9) 0.09786(13) 0.0559(5) Uani 1 1 d . . . . .
C10 C -0.3278(2) -0.02460(8) 0.13920(13) 0.0383(4) Uani 1 1 d . . . . .
N6 N -0.0448(2) -0.12474(8) 0.19719(15) 0.0643(5) Uani 1 1 d . . . . .
C11 C -0.0765(2) -0.08198(8) 0.20106(12) 0.0366(4) Uani 1 1 d . . . . .
P1 P 0.41919(6) 0.20668(2) 0.35899(4) 0.04245(13) Uani 1 1 d . . . . .
C12 C 0.3520(2) 0.17679(8) 0.23921(16) 0.0494(5) Uani 1 1 d . . . . .
C13 C 0.4490(3) 0.17470(11) 0.17737(18) 0.0669(7) Uani 1 1 d . . . . .
H13 H 0.5461 0.1895 0.1972 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3990(4) 0.15010(12) 0.0853(2) 0.0859(9) Uani 1 1 d . . . . .
H14 H 0.4639 0.1471 0.0440 0.103 Uiso 1 1 calc R U . . .
C15 C 0.2529(5) 0.13034(11) 0.0559(2) 0.0875(10) Uani 1 1 d . . . . .
H15 H 0.2189 0.1147 -0.0064 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1564(4) 0.13302(10) 0.1160(2) 0.0778(9) Uani 1 1 d . . . . .
H16 H 0.0578 0.1195 0.0943 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2052(3) 0.15576(9) 0.20886(19) 0.0597(6) Uani 1 1 d . . . . .
H17 H 0.1409 0.1570 0.2507 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2657(2) 0.21069(8) 0.41720(17) 0.0484(5) Uani 1 1 d . . . . .
C19 C 0.2357(3) 0.16854(10) 0.4710(2) 0.0679(7) Uani 1 1 d . . . . .
H19 H 0.2957 0.1388 0.4773 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1172(3) 0.17084(14) 0.5149(3) 0.0917(10) Uani 1 1 d . . . . .
H20 H 0.0971 0.1427 0.5513 0.110 Uiso 1 1 calc R U . . .
C21 C 0.0281(3) 0.21476(14) 0.5052(3) 0.0995(12) Uani 1 1 d . . . . .
H21 H -0.0511 0.2165 0.5358 0.119 Uiso 1 1 calc R U . . .
C22 C 0.0559(3) 0.25589(12) 0.4504(3) 0.0947(11) Uani 1 1 d . . . . .
H22 H -0.0064 0.2851 0.4427 0.114 Uiso 1 1 calc R U . . .
C23 C 0.1751(3) 0.25456(9) 0.4066(2) 0.0670(7) Uani 1 1 d . . . . .
H23 H 0.1943 0.2829 0.3703 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4895(2) 0.27011(8) 0.34236(17) 0.0507(5) Uani 1 1 d . . . . .
C25 C 0.6219(3) 0.28888(10) 0.4067(2) 0.0746(8) Uani 1 1 d . . . . .
H25 H 0.6782 0.2682 0.4584 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6708(4) 0.33867(12) 0.3940(3) 0.0997(12) Uani 1 1 d . . . . .
H26 H 0.7610 0.3513 0.4368 0.120 Uiso 1 1 calc R U . . .
C27 C 0.5874(4) 0.36895(12) 0.3195(3) 0.0930(11) Uani 1 1 d . . . . .
H27 H 0.6212 0.4024 0.3116 0.112 Uiso 1 1 calc R U . . .
C28 C 0.4547(4) 0.35134(11) 0.2556(3) 0.0878(9) Uani 1 1 d . . . . .
H28 H 0.3976 0.3728 0.2055 0.105 Uiso 1 1 calc R U . . .
C29 C 0.4058(4) 0.30133(10) 0.2659(2) 0.0734(7) Uani 1 1 d . . . . .
H29 H 0.3171 0.2887 0.2216 0.088 Uiso 1 1 calc R U . . .
C30 C 0.5692(2) 0.16901(8) 0.43882(14) 0.0418(4) Uani 1 1 d . . . . .
C31 C 0.6120(3) 0.17921(10) 0.54087(16) 0.0582(6) Uani 1 1 d . . . . .
H31 H 0.5614 0.2047 0.5670 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7295(3) 0.15135(11) 0.60315(18) 0.0646(7) Uani 1 1 d . . . . .
H32 H 0.7593 0.1584 0.6712 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8022(3) 0.11337(10) 0.56479(19) 0.0623(6) Uani 1 1 d . . . . .
H33 H 0.8806 0.0944 0.6071 0.075 Uiso 1 1 calc R U . . .
C34 C 0.7609(3) 0.10311(9) 0.4651(2) 0.0628(6) Uani 1 1 d . . . . .
H34 H 0.8112 0.0772 0.4398 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6450(2) 0.13094(8) 0.40134(17) 0.0503(5) Uani 1 1 d . . . . .
H35 H 0.6180 0.1240 0.3332 0.060 Uiso 1 1 calc R U . . .
O1W O -0.1842(4) 0.21646(11) 0.1775(3) 0.1671(15) 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 C9 1.8657(18) . ?
Co1 C10 1.8683(19) . ?
Co1 C11 1.908(2) . ?
Co1 C8 1.908(2) . ?
Co1 N2 1.9603(13) . ?
Co1 N1 1.9659(14) . ?
Co1 Co1 6.6536(4) 3 ?
N1 C1 1.337(2) . ?
N1 C5 1.354(2) . ?
N2 C7 1.337(2) 3 ?
N2 C6 1.349(2) . ?
C1 C2 1.380(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.384(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.466(2) . ?
C6 C7 1.389(2) . ?
C7 N2 1.337(2) 3 ?
N3 C8 1.142(3) . ?
N3 O1W 2.874(4) . ?
N4 C9 1.147(2) . ?
N4 H1 2.6512 3_556 ?
N5 C10 1.146(2) . ?
N5 H4 2.3849 1_455 ?
N6 C11 1.143(3) . ?
P1 C12 1.787(2) . ?
P1 C30 1.791(2) . ?
P1 C24 1.791(2) . ?
P1 C18 1.792(2) . ?
C12 C13 1.387(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.391(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.365(5) . ?
C16 C17 1.378(4) . ?
C18 C23 1.381(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.373(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.368(5) . ?
C22 C23 1.376(4) . ?
C24 C25 1.376(3) . ?
C24 C29 1.385(3) . ?
C25 C26 1.384(4) . ?
C26 C27 1.354(5) . ?
C27 C28 1.366(5) . ?
C28 C29 1.382(4) . ?
C30 C35 1.378(3) . ?
C30 C31 1.392(3) . ?
C31 C32 1.379(3) . ?
C32 C33 1.366(4) . ?
C33 C34 1.362(4) . ?
C34 C35 1.379(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
C9 Co1 C10 87.64(8) . . ?
C9 Co1 C11 88.26(8) . . ?
C10 Co1 C11 89.37(8) . . ?
C9 Co1 C8 91.93(8) . . ?
C10 Co1 C8 90.43(9) . . ?
C11 Co1 C8 179.72(8) . . ?
C9 Co1 N2 176.02(7) . . ?
C10 Co1 N2 94.51(6) . . ?
C11 Co1 N2 88.42(7) . . ?
C8 Co1 N2 91.40(7) . . ?
C9 Co1 N1 95.71(7) . . ?
C10 Co1 N1 176.63(6) . . ?
C11 Co1 N1 90.36(7) . . ?
C8 Co1 N1 89.83(7) . . ?
N2 Co1 N1 82.12(6) . . ?
C9 Co1 Co1 172.52(6) . 3 ?
C10 Co1 Co1 97.05(5) . 3 ?
C11 Co1 Co1 85.98(5) . 3 ?
C8 Co1 Co1 93.85(6) . 3 ?
N2 Co1 Co1 3.55(4) . 3 ?
N1 Co1 Co1 79.58(4) . 3 ?
C1 N1 C5 118.47(15) . . ?
C1 N1 Co1 127.20(12) . . ?
C5 N1 Co1 114.31(11) . . ?
C7 N2 C6 119.06(14) 3 . ?
C7 N2 Co1 127.03(11) 3 . ?
C6 N2 Co1 113.70(10) . . ?
N1 C1 C2 121.87(17) . . ?
C3 C2 C1 119.71(17) . . ?
C2 C3 C4 118.90(17) . . ?
C5 C4 C3 118.85(17) . . ?
N1 C5 C4 122.10(15) . . ?
N1 C5 C6 113.54(14) . . ?
C4 C5 C6 124.31(15) . . ?
N2 C6 C7 120.57(14) . . ?
N2 C6 C5 115.08(14) . . ?
C7 C6 C5 124.28(14) . . ?
N2 C7 C6 120.36(15) 3 . ?
C8 N3 O1W 165.9(2) . . ?
N3 C8 Co1 175.6(2) . . ?
C9 N4 H1 144.0 . 3_556 ?
N4 C9 Co1 178.4(2) . . ?
C10 N5 H4 105.9 . 1_455 ?
N5 C10 Co1 178.71(17) . . ?
N6 C11 Co1 177.35(19) . . ?
C12 P1 C30 110.82(10) . . ?
C12 P1 C24 108.42(11) . . ?
C30 P1 C24 109.73(10) . . ?
C12 P1 C18 109.63(10) . . ?
C30 P1 C18 107.61(10) . . ?
C24 P1 C18 110.63(10) . . ?
C13 C12 C17 120.7(2) . . ?
C13 C12 P1 118.81(18) . . ?
C17 C12 P1 120.51(19) . . ?
C12 C13 C14 119.1(3) . . ?
C15 C14 C13 119.4(3) . . ?
C16 C15 C14 121.6(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C12 119.2(3) . . ?
C23 C18 C19 120.0(2) . . ?
C23 C18 P1 120.71(18) . . ?
C19 C18 P1 119.23(17) . . ?
C20 C19 C18 119.8(3) . . ?
C19 C20 C21 120.0(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 120.8(3) . . ?
C22 C23 C18 119.2(3) . . ?
C25 C24 C29 119.7(2) . . ?
C25 C24 P1 121.0(2) . . ?
C29 C24 P1 119.28(19) . . ?
C24 C25 C26 119.8(3) . . ?
C27 C26 C25 120.0(3) . . ?
C26 C27 C28 121.2(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C29 C24 119.8(3) . . ?
C35 C30 C31 119.36(19) . . ?
C35 C30 P1 121.55(15) . . ?
C31 C30 P1 119.09(16) . . ?
C32 C31 C30 119.9(2) . . ?
C33 C32 C31 120.0(2) . . ?
C34 C33 C32 120.5(2) . . ?
C33 C34 C35 120.5(2) . . ?
C30 C35 C34 119.8(2) . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.046

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1892384'
loop_
_audit_author_name
_audit_author_address
'Nadia Marino'
;Universit? della Calabria
Italy
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;


_vrf_PLAT430_codppmn1            
;
PROBLEM: Short Inter D...A Contact  O5WA     ..O3W      .       1.90 Ang.  
RESPONSE: All the water molecules of crystallization in 2 are disordered
          and only to four out of ten solvent sites has been assigned a
          full occupancy.
;
_vrf_PLAT043_codppmn1            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check 
RESPONSE: The H atoms of the disordered water molecules of crystallization
          (seven water molecules distributed over ten sites) have not been
          found neither calculated, but they have been included in the 
          reported MW.
;
_vrf_PLAT220_codppmn1            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: All non-solvent atoms have been undoubtedly assigned. The MAC 
          ligand appeared somewhat disordered and probably a more rigorous
          model should have taken this disorder into account by identifying
          two different sets of atoms for the whole ligand. However, we
          decided not to proceed in this direction to keep the model simpler.
;
_vrf_PLAT306_codppmn1            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The H atoms of the disordered water molecules of crystallization
          (seven water molecules distributed over ten sites) have not been
          found neither calculated.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 Co2 Mn N17, 7(H2 O)'
_chemical_formula_sum            'C37 H47 Co2 Mn N17 O7'
_chemical_formula_weight         1014.71

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3470(11)
_cell_length_b                   13.0729(12)
_cell_length_c                   17.5444(16)
_cell_angle_alpha                90.907(4)
_cell_angle_beta                 102.483(4)
_cell_angle_gamma                110.635(4)
_cell_volume                     2365.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.39

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_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            44741
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8900
_reflns_number_gt                7166
_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    'Diamond, a Crystal Impact software'
_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)+(0.0997P)²+2.1948P] 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         8900
_refine_ls_number_parameters     544
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.094
_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 -0.16199(4) -0.21746(3) 0.34176(2) 0.02975(15) Uani 1 1 d . . . . .
Co2 Co 0.22725(4) 0.21126(4) 0.20154(3) 0.03343(15) Uani 1 1 d . . . . .
Mn1 Mn 0.02786(5) 0.49930(4) 0.25980(3) 0.04147(17) Uani 1 1 d . . . . .
N1 N -0.2456(3) -0.2479(2) 0.22867(16) 0.0338(6) Uani 1 1 d . . . . .
N2 N -0.0442(2) -0.0868(2) 0.30660(15) 0.0299(6) Uani 1 1 d . . . . .
N3 N 0.1071(3) 0.0836(2) 0.23824(16) 0.0329(6) Uani 1 1 d . . . . .
N4 N 0.3136(3) 0.2414(2) 0.31438(17) 0.0356(6) Uani 1 1 d . . . . .
C1 C -0.3470(3) -0.3366(3) 0.1927(2) 0.0449(9) Uani 1 1 d . . . . .
H1 H -0.3874 -0.3897 0.2229 0.054 Uiso 1 1 calc R U . . .
C2 C -0.3937(4) -0.3519(3) 0.1124(2) 0.0562(11) Uani 1 1 d . . . . .
H2 H -0.4653 -0.4138 0.0891 0.067 Uiso 1 1 calc R U . . .
C3 C -0.3337(4) -0.2752(4) 0.0674(2) 0.0660(13) Uani 1 1 d . . . . .
H3 H -0.3629 -0.2848 0.0131 0.079 Uiso 1 1 calc R U . . .
C4 C -0.2292(4) -0.1834(4) 0.1037(2) 0.0566(11) Uani 1 1 d . . . . .
H4 H -0.1876 -0.1298 0.0742 0.068 Uiso 1 1 calc R U . . .
C5 C -0.1872(3) -0.1720(3) 0.1837(2) 0.0378(8) Uani 1 1 d . . . . .
C6 C -0.0740(3) -0.0809(3) 0.22873(19) 0.0333(7) Uani 1 1 d . . . . .
C7 C 0.0598(3) -0.0072(3) 0.35001(19) 0.0323(7) Uani 1 1 d . . . . .
H7 H 0.0811 -0.0091 0.4041 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1371(3) 0.0785(3) 0.31626(19) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.0021(3) 0.0054(3) 0.19482(19) 0.0374(8) Uani 1 1 d . . . . .
H9 H -0.0207 0.0086 0.1410 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2552(3) 0.1669(3) 0.3601(2) 0.0345(7) Uani 1 1 d . . . . .
C11 C 0.3049(4) 0.1746(3) 0.4393(2) 0.0480(9) Uani 1 1 d . . . . .
H11 H 0.2631 0.1222 0.4694 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4172(4) 0.2604(4) 0.4738(2) 0.0587(12) Uani 1 1 d . . . . .
H12 H 0.4520 0.2674 0.5276 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4773(4) 0.3359(3) 0.4274(2) 0.0572(11) Uani 1 1 d . . . . .
H13 H 0.5540 0.3942 0.4494 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4230(3) 0.3244(3) 0.3485(2) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.4638 0.3761 0.3176 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0623(3) -0.3022(3) 0.3252(2) 0.0371(8) Uani 1 1 d . . . . .
N5 N -0.0096(3) -0.3571(3) 0.3104(2) 0.0536(8) Uani 1 1 d . . . . .
C16 C -0.2788(3) -0.3437(3) 0.3694(2) 0.0396(8) Uani 1 1 d . . . . .
N6 N -0.3522(3) -0.4222(3) 0.3844(2) 0.0604(10) Uani 1 1 d . . . . .
C17 C -0.0722(4) -0.1819(3) 0.4475(2) 0.0400(8) Uani 1 1 d . . . . .
N7 N -0.0122(4) -0.1562(3) 0.5112(2) 0.0627(10) Uani 1 1 d . . . . .
C18 C -0.2711(4) -0.1416(3) 0.3583(2) 0.0407(8) Uani 1 1 d . . . . .
N8 N -0.3382(4) -0.0975(4) 0.3679(3) 0.0721(11) Uani 1 1 d . . . . .
C19 C 0.1250(3) 0.2969(3) 0.21146(19) 0.0363(8) Uani 1 1 d . . . . .
N9 N 0.0692(3) 0.3529(3) 0.21709(19) 0.0488(8) Uani 1 1 d . . . . .
C20 C 0.3399(4) 0.3369(3) 0.1698(2) 0.0469(9) Uani 1 1 d . . . . .
N10 N 0.4054(4) 0.4150(3) 0.1493(3) 0.0744(12) Uani 1 1 d . . . . .
C21 C 0.1383(4) 0.1696(3) 0.0961(2) 0.0453(9) Uani 1 1 d . . . . .
N11 N 0.0785(4) 0.1388(3) 0.0334(2) 0.0690(11) Uani 1 1 d . . . . .
C22 C 0.3377(4) 0.1351(4) 0.1884(3) 0.0574(11) Uani 1 1 d . . . . .
N12 N 0.4067(5) 0.0914(5) 0.1823(4) 0.1074(19) Uani 1 1 d . . . . .
N13 N 0.0063(3) 0.5591(3) 0.14235(14) 0.0739(10) Uani 1 1 d G U . . .
C23 C -0.1149(3) 0.5234(3) 0.0904(2) 0.1024(14) Uani 1 1 d G U . . .
C24 C -0.1296(5) 0.5623(4) 0.01702(19) 0.156(2) Uani 1 1 d G U . . .
H24 H -0.2107 0.5384 -0.0177 0.187 Uiso 1 1 calc R U . . .
C25 C -0.0231(7) 0.6369(5) -0.00446(18) 0.181(3) Uani 1 1 d G U . . .
H25 H -0.0329 0.6629 -0.0536 0.217 Uiso 1 1 calc R U . . .
C26 C 0.0981(6) 0.6726(4) 0.0475(3) 0.155(3) Uani 1 1 d G U . . .
H26 H 0.1694 0.7225 0.0331 0.186 Uiso 1 1 calc R U . . .
C27 C 0.1128(4) 0.6337(3) 0.1209(2) 0.0985(14) Uani 1 1 d G U . . .
N14 N -0.1859(4) 0.4306(4) 0.1927(3) 0.0814(11) Uani 1 1 d . U . . .
N15 N 0.2265(4) 0.6119(3) 0.2422(3) 0.0685(10) Uani 1 1 d . U . . .
N16 N -0.0818(5) 0.3794(3) 0.3364(3) 0.0761(11) Uani 1 1 d . U . . .
H16A H -0.0832 0.3063 0.3216 0.091 Uiso 1 1 calc R U . . .
N17 N 0.1783(4) 0.5256(3) 0.3773(2) 0.0736(10) Uani 1 1 d . U . . .
H17A H 0.1862 0.5935 0.4061 0.088 Uiso 1 1 calc R U . . .
C28 C -0.2155(6) 0.4458(6) 0.1212(4) 0.1074(16) Uani 1 1 d . U . . .
C29 C 0.2339(7) 0.6633(5) 0.1834(4) 0.0951(15) Uani 1 1 d . U . . .
C30 C -0.3436(8) 0.3889(10) 0.0643(6) 0.212(5) Uani 1 1 d . U . . .
H30A H -0.4101 0.4045 0.0823 0.318 Uiso 1 1 calc R U . . .
H30B H -0.3630 0.3110 0.0606 0.318 Uiso 1 1 calc R U . . .
H30C H -0.3395 0.4146 0.0137 0.318 Uiso 1 1 calc R U . . .
C31 C 0.3562(10) 0.7500(7) 0.1700(7) 0.178(4) Uani 1 1 d . U . . .
H31A H 0.4078 0.7916 0.2190 0.267 Uiso 1 1 calc R U . . .
H31B H 0.3332 0.7982 0.1340 0.267 Uiso 1 1 calc R U . . .
H31C H 0.4050 0.7149 0.1485 0.267 Uiso 1 1 calc R U . . .
C32 C -0.2757(6) 0.3524(6) 0.2312(6) 0.1186(19) Uani 1 1 d . U . . .
H32A H -0.2884 0.2779 0.2134 0.142 Uiso 1 1 calc R U . . .
H32B H -0.3591 0.3610 0.2188 0.142 Uiso 1 1 calc R U . . .
C33 C -0.2184(7) 0.3749(5) 0.3182(5) 0.1079(17) Uani 1 1 d . U . . .
H33A H -0.2204 0.4443 0.3370 0.129 Uiso 1 1 calc R U . . .
H33B H -0.2696 0.3175 0.3448 0.129 Uiso 1 1 calc R U . . .
C34 C -0.0119(8) 0.4112(5) 0.4177(3) 0.1067(17) Uani 1 1 d . U . . .
H34A H -0.0442 0.3520 0.4492 0.128 Uiso 1 1 calc R U . . .
H34B H -0.0241 0.4755 0.4373 0.128 Uiso 1 1 calc R U . . .
C35 C 0.1308(8) 0.4363(5) 0.4229(3) 0.1046(17) Uani 1 1 d . U . . .
H35A H 0.1790 0.4561 0.4773 0.126 Uiso 1 1 calc R U . . .
H35B H 0.1429 0.3718 0.4033 0.126 Uiso 1 1 calc R U . . .
C36 C 0.3035(5) 0.5415(5) 0.3598(4) 0.0933(15) Uani 1 1 d . U . . .
H36A H 0.2998 0.4741 0.3337 0.112 Uiso 1 1 calc R U . . .
H36B H 0.3701 0.5593 0.4083 0.112 Uiso 1 1 calc R U . . .
C37 C 0.3369(5) 0.6318(5) 0.3086(4) 0.0979(16) Uani 1 1 d . U . . .
H37A H 0.3571 0.7018 0.3379 0.117 Uiso 1 1 calc R U . . .
H37B H 0.4123 0.6342 0.2900 0.117 Uiso 1 1 calc R U . . .
O1W O -0.1170(4) 0.1375(3) 0.3201(2) 0.0937(12) Uiso 1 1 d . . . . .
O2W O -0.3709(11) 0.0218(9) 0.2074(7) 0.264(5) Uiso 1 1 d . . . . .
O3W O -0.2171(13) 0.0509(11) -0.0125(8) 0.311(6) Uiso 1 1 d . . . . .
O4W O -0.2498(7) 0.2327(6) -0.4734(4) 0.177(3) Uiso 1 1 d . . . . .
O5WA O -0.1423(17) 0.0986(15) -0.0984(11) 0.214(7) Uiso 0.5 1 d . . P . .
O5WB O -0.2001(16) 0.1361(14) 0.1262(10) 0.200(6) Uiso 0.5 1 d . . P . .
O6WA O -0.1895(14) 0.1340(11) -0.2478(8) 0.162(5) Uiso 0.5 1 d . . P . .
O6WB O -0.2933(17) 0.0876(14) -0.3454(11) 0.210(7) Uiso 0.5 1 d . . P . .
O7WA O -0.442(2) 0.0808(18) 0.3727(13) 0.236(8) Uiso 0.5 1 d . . P . .
O7WB O -0.449(2) 0.034(2) 0.4359(16) 0.292(11) Uiso 0.5 1 d . . 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 C16 1.865(3) . ?
Co1 C17 1.875(4) . ?
Co1 C15 1.899(4) . ?
Co1 C18 1.900(4) . ?
Co1 N2 1.966(3) . ?
Co1 N1 1.973(3) . ?
Co1 Mn1 5.2165(8) 1_545 ?
Co1 Co2 6.6826(8) . ?
Co2 C20 1.871(4) . ?
Co2 C21 1.873(4) . ?
Co2 C22 1.900(5) . ?
Co2 C19 1.905(4) . ?
Co2 N3 1.967(3) . ?
Co2 N4 1.975(3) . ?
Co2 Mn1 5.2178(8) . ?
Mn1 N13 2.210(2) . ?
Mn1 N5 2.273(4) 1_565 ?
Mn1 N9 2.277(3) . ?
Mn1 N16 2.286(4) . ?
Mn1 N14 2.297(4) . ?
Mn1 N15 2.306(4) . ?
Mn1 N17 2.308(4) . ?
Mn1 Co1 5.2165(8) 1_565 ?
Mn1 Mn1 13.0729(12) 1_565 ?
N1 C1 1.337(4) . ?
N1 C5 1.354(4) . ?
N2 C7 1.333(4) . ?
N2 C6 1.345(4) . ?
N3 C9 1.330(4) . ?
N3 C8 1.346(4) . ?
N4 C14 1.336(4) . ?
N4 C10 1.354(4) . ?
C1 C2 1.377(5) . ?
C2 C3 1.367(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.369(5) . ?
C5 C6 1.465(5) . ?
C6 C9 1.389(4) . ?
C7 C8 1.388(4) . ?
C8 C10 1.469(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.373(5) . ?
C12 C13 1.376(6) . ?
C13 C14 1.372(6) . ?
C15 N5 1.142(5) . ?
N5 Mn1 2.273(4) 1_545 ?
C16 N6 1.147(5) . ?
C17 N7 1.150(5) . ?
C18 N8 1.142(5) . ?
C19 N9 1.139(5) . ?
C20 N10 1.147(5) . ?
C21 N11 1.143(5) . ?
C22 N12 1.141(6) . ?
N13 C23 1.3900 . ?
N13 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.446(9) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C29 1.483(8) . ?
N14 C28 1.264(8) . ?
N14 C32 1.458(9) . ?
N15 C29 1.241(7) . ?
N15 C37 1.458(7) . ?
N16 C34 1.447(8) . ?
N16 C33 1.494(8) . ?
N17 C35 1.438(7) . ?
N17 C36 1.462(7) . ?
C28 C30 1.500(8) . ?
C29 C31 1.519(9) . ?
C32 C33 1.503(11) . ?
C34 C35 1.516(10) . ?
C36 C37 1.487(9) . ?
O6WA O6WB 1.81(2) . ?
O7WA O7WB 1.28(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
C16 Co1 C17 89.02(15) . . ?
C16 Co1 C15 87.91(15) . . ?
C17 Co1 C15 90.70(16) . . ?
C16 Co1 C18 88.40(16) . . ?
C17 Co1 C18 90.25(16) . . ?
C15 Co1 C18 176.18(15) . . ?
C16 Co1 N2 176.84(13) . . ?
C17 Co1 N2 94.13(13) . . ?
C15 Co1 N2 91.99(13) . . ?
C18 Co1 N2 91.64(13) . . ?
C16 Co1 N1 94.71(13) . . ?
C17 Co1 N1 176.05(13) . . ?
C15 Co1 N1 88.14(13) . . ?
C18 Co1 N1 91.15(14) . . ?
N2 Co1 N1 82.14(11) . . ?
C16 Co1 Mn1 81.50(12) . 1_545 ?
C17 Co1 Mn1 99.68(12) . 1_545 ?
C15 Co1 Mn1 11.17(10) . 1_545 ?
C18 Co1 Mn1 165.66(12) . 1_545 ?
N2 Co1 Mn1 97.88(8) . 1_545 ?
N1 Co1 Mn1 79.63(8) . 1_545 ?
C16 Co1 Co2 173.65(11) . . ?
C17 Co1 Co2 97.19(10) . . ?
C15 Co1 Co2 90.67(10) . . ?
C18 Co1 Co2 92.88(10) . . ?
N2 Co1 Co2 3.31(8) . . ?
N1 Co1 Co2 79.06(8) . . ?
Mn1 Co1 Co2 96.076(12) 1_545 . ?
C20 Co2 C21 88.22(16) . . ?
C20 Co2 C22 89.50(18) . . ?
C21 Co2 C22 89.85(19) . . ?
C20 Co2 C19 86.09(16) . . ?
C21 Co2 C19 89.62(16) . . ?
C22 Co2 C19 175.57(16) . . ?
C20 Co2 N3 177.35(15) . . ?
C21 Co2 N3 93.26(13) . . ?
C22 Co2 N3 92.70(15) . . ?
C19 Co2 N3 91.72(13) . . ?
C20 Co2 N4 96.61(14) . . ?
C21 Co2 N4 174.90(13) . . ?
C22 Co2 N4 88.57(17) . . ?
C19 Co2 N4 92.33(13) . . ?
N3 Co2 N4 81.98(11) . . ?
C20 Co2 Mn1 79.45(13) . . ?
C21 Co2 Mn1 97.72(13) . . ?
C22 Co2 Mn1 166.35(13) . . ?
C19 Co2 Mn1 10.70(10) . . ?
N3 Co2 Mn1 98.17(8) . . ?
N4 Co2 Mn1 84.81(9) . . ?
C20 Co2 Co1 175.72(13) . . ?
C21 Co2 Co1 95.75(11) . . ?
C22 Co2 Co1 92.11(13) . . ?
C19 Co2 Co1 92.32(10) . . ?
N3 Co2 Co1 2.56(8) . . ?
N4 Co2 Co1 79.47(8) . . ?
Mn1 Co2 Co1 98.381(12) . . ?
N13 Mn1 N5 90.81(13) . 1_565 ?
N13 Mn1 N9 92.80(12) . . ?
N5 Mn1 N9 176.33(12) 1_565 . ?
N13 Mn1 N16 142.97(16) . . ?
N5 Mn1 N16 93.17(14) 1_565 . ?
N9 Mn1 N16 84.34(13) . . ?
N13 Mn1 N14 69.82(17) . . ?
N5 Mn1 N14 88.07(14) 1_565 . ?
N9 Mn1 N14 93.78(14) . . ?
N16 Mn1 N14 73.54(19) . . ?
N13 Mn1 N15 69.54(15) . . ?
N5 Mn1 N15 92.31(14) 1_565 . ?
N9 Mn1 N15 88.34(14) . . ?
N16 Mn1 N15 146.83(18) . . ?
N14 Mn1 N15 139.35(19) . . ?
N13 Mn1 N17 141.32(16) . . ?
N5 Mn1 N17 84.87(14) 1_565 . ?
N9 Mn1 N17 91.90(13) . . ?
N16 Mn1 N17 75.70(18) . . ?
N14 Mn1 N17 148.0(2) . . ?
N15 Mn1 N17 72.26(17) . . ?
N13 Mn1 Co1 87.05(8) . 1_565 ?
N5 Mn1 Co1 12.52(9) 1_565 1_565 ?
N9 Mn1 Co1 168.71(9) . 1_565 ?
N16 Mn1 Co1 88.99(10) . 1_565 ?
N14 Mn1 Co1 75.56(11) . 1_565 ?
N15 Mn1 Co1 102.14(10) . 1_565 ?
N17 Mn1 Co1 95.27(11) . 1_565 ?
N13 Mn1 Co2 97.47(8) . . ?
N5 Mn1 Co2 164.79(9) 1_565 . ?
N9 Mn1 Co2 12.96(9) . . ?
N16 Mn1 Co2 87.90(10) . . ?
N14 Mn1 Co2 106.74(11) . . ?
N15 Mn1 Co2 78.79(10) . . ?
N17 Mn1 Co2 80.69(10) . . ?
Co1 Mn1 Co2 175.408(13) 1_565 . ?
N13 Mn1 Mn1 65.94(9) . 1_565 ?
N5 Mn1 Mn1 27.68(9) 1_565 1_565 ?
N9 Mn1 Mn1 155.23(9) . 1_565 ?
N16 Mn1 Mn1 120.21(10) . 1_565 ?
N14 Mn1 Mn1 90.61(11) . 1_565 ?
N15 Mn1 Mn1 72.77(10) . 1_565 ?
N17 Mn1 Mn1 97.22(10) . 1_565 ?
Co1 Mn1 Mn1 31.680(8) 1_565 1_565 ?
Co2 Mn1 Mn1 150.620(8) . 1_565 ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Co1 127.2(2) . . ?
C5 N1 Co1 114.6(2) . . ?
C7 N2 C6 118.0(3) . . ?
C7 N2 Co1 127.9(2) . . ?
C6 N2 Co1 114.0(2) . . ?
C9 N3 C8 118.5(3) . . ?
C9 N3 Co2 127.1(2) . . ?
C8 N3 Co2 114.3(2) . . ?
C14 N4 C10 118.2(3) . . ?
C14 N4 Co2 126.9(2) . . ?
C10 N4 Co2 114.8(2) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 119.1(4) . . ?
C5 C4 C3 119.2(4) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 113.5(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C9 120.7(3) . . ?
N2 C6 C5 115.7(3) . . ?
C9 C6 C5 123.6(3) . . ?
N2 C7 C8 121.4(3) . . ?
N3 C8 C7 120.3(3) . . ?
N3 C8 C10 115.4(3) . . ?
C7 C8 C10 124.3(3) . . ?
N3 C9 C6 121.0(3) . . ?
N4 C10 C11 121.9(3) . . ?
N4 C10 C8 113.4(3) . . ?
C11 C10 C8 124.6(3) . . ?
C10 C11 C12 119.4(3) . . ?
C11 C12 C13 118.8(4) . . ?
C14 C13 C12 119.4(4) . . ?
N4 C14 C13 122.3(3) . . ?
N5 C15 Co1 174.9(3) . . ?
C15 N5 Mn1 161.1(3) . 1_545 ?
N6 C16 Co1 178.2(4) . . ?
N7 C17 Co1 176.7(3) . . ?
N8 C18 Co1 178.9(4) . . ?
N9 C19 Co2 176.4(3) . . ?
C19 N9 Mn1 159.0(3) . . ?
N10 C20 Co2 177.6(4) . . ?
N11 C21 Co2 175.7(3) . . ?
N12 C22 Co2 178.0(5) . . ?
C23 N13 C27 120.0 . . ?
C23 N13 Mn1 119.71(19) . . ?
C27 N13 Mn1 120.28(19) . . ?
C24 C23 N13 120.0 . . ?
C24 C23 C28 126.6(3) . . ?
N13 C23 C28 113.4(3) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 N13 120.0 . . ?
C26 C27 C29 127.2(3) . . ?
N13 C27 C29 112.8(3) . . ?
C28 N14 C32 123.2(6) . . ?
C28 N14 Mn1 119.3(5) . . ?
C32 N14 Mn1 116.3(4) . . ?
C29 N15 C37 122.6(6) . . ?
C29 N15 Mn1 120.6(4) . . ?
C37 N15 Mn1 116.1(4) . . ?
C34 N16 C33 115.5(5) . . ?
C34 N16 Mn1 109.0(4) . . ?
C33 N16 Mn1 108.2(4) . . ?
C35 N17 C36 115.9(5) . . ?
C35 N17 Mn1 108.9(4) . . ?
C36 N17 Mn1 108.0(3) . . ?
N14 C28 C23 116.9(5) . . ?
N14 C28 C30 126.5(9) . . ?
C23 C28 C30 116.5(8) . . ?
N15 C29 C27 116.2(5) . . ?
N15 C29 C31 125.4(8) . . ?
C27 C29 C31 118.4(7) . . ?
N14 C32 C33 107.8(5) . . ?
N16 C33 C32 110.3(5) . . ?
N16 C34 C35 108.7(5) . . ?
N17 C35 C34 109.4(5) . . ?
N17 C36 C37 110.2(4) . . ?
N15 C37 C36 108.6(4) . . ?

_refine_diff_density_max         1.100
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4

