# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pnnm_
_database_code_depnum_ccdc_archive 'CCDC 1816397'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
tetra(isonicotinato)-(acetato)-di(aqua)-(?3-hydroxo)-tri-manganese(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Mn3 N4 O12 [+ solvent]'
_chemical_formula_sum            'C26 H22 Mn3 N4 O12'
_chemical_formula_weight         747.30

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'

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

_cell_length_a                   12.402
_cell_length_b                   14.734
_cell_length_c                   20.850
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3809.9
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6767
_cell_measurement_theta_min      2.8970
_cell_measurement_theta_max      29.2063

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14342
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3856
_reflns_number_gt                3393
_reflns_threshold_expression     >2sigma(I)

__computing_data_collection      'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Bond (DFIX) and atom (ISOR) restrains are placed to obtain acceptable bond lengths and ADPs.,SQUEEZE
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.000 0.000 413 42 ' '
2 -0.020 0.500 0.500 413 42 ' '
_platon_squeeze_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0574P)²+6.0078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3842
_refine_ls_number_parameters     277
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.127
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.17406(5) 0.31498(4) 0.0000 0.01858(17) Uani 1 2 d S . .
Mn2 Mn 0.09008(3) 0.30412(3) 0.08584(2) 0.01970(15) Uani 1 1 d . . .
C1 C -0.1423(2) 0.2921(2) 0.14802(14) 0.0258(6) Uani 1 1 d . A .
C2 C -0.2023(2) 0.2729(2) 0.20936(14) 0.0277(7) Uani 1 1 d . . .
C3 C -0.1671(5) 0.2047(5) 0.2503(3) 0.0536(17) Uani 0.71 1 d P A 1
H3 H -0.1058 0.1710 0.2405 0.064 Uiso 0.71 1 calc PR A 1
C4 C -0.2244(5) 0.1879(5) 0.3053(3) 0.0590(19) Uani 0.71 1 d P A 1
H4 H -0.1990 0.1434 0.3331 0.071 Uiso 0.71 1 calc PR A 1
C5 C -0.3480(5) 0.2930(5) 0.2813(3) 0.0528(17) Uani 0.71 1 d P A 1
H5 H -0.4121 0.3230 0.2906 0.063 Uiso 0.71 1 calc PR A 1
C6 C -0.2948(5) 0.3164(5) 0.2261(3) 0.0518(16) Uani 0.71 1 d P A 1
H6 H -0.3221 0.3622 0.2000 0.062 Uiso 0.71 1 calc PR A 1
C17 C -0.1555(9) 0.2818(12) 0.2685(5) 0.044(4) Uani 0.29 1 d P A 2
H17 H -0.0845 0.3014 0.2724 0.053 Uiso 0.29 1 calc PR A 2
C18 C -0.3637(8) 0.2293(9) 0.2627(5) 0.028(2) Uani 0.29 1 d P A 2
H18 H -0.4357 0.2120 0.2602 0.034 Uiso 0.29 1 calc PR A 2
C19 C -0.3096(8) 0.2510(9) 0.2069(5) 0.029(2) Uani 0.29 1 d P A 2
H19 H -0.3458 0.2507 0.1679 0.035 Uiso 0.29 1 calc PR A 2
C20 C -0.2168(10) 0.2608(10) 0.3234(5) 0.041(3) Uani 0.29 1 d PU A 2
H20 H -0.1847 0.2678 0.3634 0.049 Uiso 0.29 1 calc PR A 2
C7 C 0.1239(4) 0.1313(3) 0.0000 0.0322(10) Uani 1 2 d S . .
C8 C 0.1451(4) 0.0303(3) 0.0000 0.0328(10) Uani 1 2 d S . .
C9 C 0.1493(6) -0.0173(3) -0.0546(2) 0.094(2) Uani 1 1 d . . .
H9 H 0.1414 0.0118 -0.0939 0.113 Uiso 1 1 calc R . .
C10 C 0.1655(7) -0.1103(3) -0.0521(2) 0.105(3) Uani 1 1 d . . .
H10 H 0.1716 -0.1410 -0.0909 0.126 Uiso 1 1 calc R . .
C11 C 0.0000 0.5000 0.1340(2) 0.0340(10) Uani 1 2 d S . .
C13 C 0.2934(3) 0.3388(3) 0.0000 0.0250(9) Uani 1 2 d S . .
C14 C 0.4148(3) 0.3310(3) 0.0000 0.0282(9) Uani 1 2 d S . .
C15 C 0.4689(5) 0.2773(7) 0.0423(4) 0.050(2) Uani 0.49 1 d P B -1
H15 H 0.4310 0.2444 0.0730 0.060 Uiso 0.49 1 calc PR B -1
C16 C 0.5786(6) 0.2717(6) 0.0397(4) 0.050(2) Uani 0.49 1 d P B -1
H16 H 0.6124 0.2332 0.0688 0.060 Uiso 0.49 1 calc PR B -1
C15' C 0.4758(5) 0.3741(5) 0.0488(3) 0.0371(16) Uani 0.51 1 d P B -2
H15A H 0.4424 0.4075 0.0810 0.045 Uiso 0.51 1 calc PR B -2
C16' C 0.5871(5) 0.3647(5) 0.0469(4) 0.0407(17) Uani 0.51 1 d P B -2
H16A H 0.6281 0.3927 0.0787 0.049 Uiso 0.51 1 calc PR B -2
N1 N -0.3152(2) 0.2323(2) 0.32129(13) 0.0325(6) Uani 1 1 d . . .
N2 N 0.1728(3) -0.1582(3) 0.0000 0.0349(9) Uani 1 2 d S . .
N3 N 0.6393(3) 0.3158(3) 0.0000 0.0330(9) Uani 1 2 d S . .
O1 O -0.0010(2) 0.3336(2) 0.0000 0.0204(6) Uani 1 2 d S . .
H1 H -0.005(4) 0.387(4) 0.0000 0.031 Uiso 1 2 d S . .
O2 O -0.19544(19) 0.32244(18) 0.10218(11) 0.0364(6) Uani 1 1 d . . .
O3 O -0.04487(17) 0.2736(2) 0.14724(12) 0.0451(7) Uani 1 1 d . . .
O4 O 0.1166(3) 0.16840(16) 0.05334(13) 0.0509(7) Uani 1 1 d . . .
O5 O 0.0686(2) 0.45249(16) 0.10640(13) 0.0451(6) Uani 1 1 d . . .
O6 O 0.24880(17) 0.3428(2) 0.05318(11) 0.0444(7) Uani 1 1 d . . .
O7 O -0.1827(3) 0.4649(2) 0.0000 0.0359(8) Uani 1 2 d SD . .
H7 H -0.157(3) 0.497(2) -0.0304(12) 0.043 Uiso 1 1 d D . .
C12 C 0.0000 0.5000 0.2070(3) 0.098(3) Uani 1 2 d S . .
H12A H -0.0564 0.5390 0.2223 0.148 Uiso 0.25 1 calc PR A .
H12B H 0.0683 0.5216 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12C H -0.0120 0.4394 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12D H 0.0564 0.4610 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12E H -0.0683 0.4784 0.2223 0.148 Uiso 0.25 1 calc PR . .
H12F H 0.0120 0.5606 0.2223 0.148 Uiso 0.25 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.150(2) 6 ?
Mn1 O2 2.150(2) . ?
Mn1 O1 2.163(3) . ?
Mn1 O7 2.211(3) . ?
Mn1 N2 2.310(4) 5 ?
Mn1 N3 2.315(4) 1_455 ?
Mn2 O4 2.137(2) . ?
Mn2 O3 2.155(2) . ?
Mn2 O6 2.160(2) . ?
Mn2 O1 2.1608(16) . ?
Mn2 O5 2.244(2) . ?
Mn2 N1 2.327(3) 3 ?
C1 O3 1.239(4) . ?
C1 O2 1.244(4) . ?
C1 C2 1.507(4) . ?
C2 C6 1.360(6) . ?
C2 C17 1.370(11) . ?
C2 C19 1.370(10) . ?
C2 C3 1.389(6) . ?
C3 C4 1.372(7) . ?
C4 N1 1.345(6) . ?
C5 N1 1.288(6) . ?
C5 C6 1.372(7) . ?
C17 C20 1.408(15) . ?
C18 N1 1.363(11) . ?
C18 C19 1.379(14) . ?
C20 N1 1.291(12) . ?
C7 O4 1.242(3) 6 ?
C7 O4 1.242(3) . ?
C7 C8 1.512(6) . ?
C8 C9 1.338(5) . ?
C8 C9 1.338(5) 6 ?
C9 C10 1.386(6) . ?
C10 N2 1.299(5) . ?
C11 O5 1.243(3) 2_565 ?
C11 O5 1.243(3) . ?
C11 C12 1.523(8) . ?
C13 O6 1.240(3) 6 ?
C13 O6 1.240(3) . ?
C13 C14 1.510(5) . ?
C14 C15 1.362(8) 6 ?
C14 C15 1.362(8) . ?
C14 C15' 1.418(7) . ?
C14 C15' 1.418(7) 6 ?
C15 C16 1.365(10) . ?
C16 N3 1.294(8) . ?
C15' C16' 1.388(9) . ?
C16' N3 1.377(7) . ?
N1 Mn2 2.327(3) 3_455 ?
N2 C10 1.299(5) 6 ?
N2 Mn1 2.310(4) 5 ?
N3 C16 1.294(8) 6 ?
N3 C16' 1.377(7) 6 ?
N3 Mn1 2.315(4) 1_655 ?
O1 Mn2 2.1608(16) 6 ?

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
O2 Mn1 O2 164.65(13) 6 . ?
O2 Mn1 O1 96.65(7) 6 . ?
O2 Mn1 O1 96.65(7) . . ?
O2 Mn1 O7 86.73(7) 6 . ?
O2 Mn1 O7 86.73(7) . . ?
O1 Mn1 O7 85.50(12) . . ?
O2 Mn1 N2 92.98(7) 6 5 ?
O2 Mn1 N2 92.98(7) . 5 ?
O1 Mn1 N2 96.91(13) . 5 ?
O7 Mn1 N2 177.59(14) . 5 ?
O2 Mn1 N3 82.90(6) 6 1_455 ?
O2 Mn1 N3 82.90(6) . 1_455 ?
O1 Mn1 N3 172.42(13) . 1_455 ?
O7 Mn1 N3 86.92(14) . 1_455 ?
N2 Mn1 N3 90.67(14) 5 1_455 ?
O4 Mn2 O3 96.46(12) . . ?
O4 Mn2 O6 90.39(12) . . ?
O3 Mn2 O6 161.91(10) . . ?
O4 Mn2 O1 90.34(11) . . ?
O3 Mn2 O1 97.34(9) . . ?
O6 Mn2 O1 99.35(9) . . ?
O4 Mn2 O5 172.18(10) . . ?
O3 Mn2 O5 89.87(11) . . ?
O6 Mn2 O5 84.90(11) . . ?
O1 Mn2 O5 84.28(11) . . ?
O4 Mn2 N1 88.31(10) . 3 ?
O3 Mn2 N1 81.35(9) . 3 ?
O6 Mn2 N1 82.14(9) . 3 ?
O1 Mn2 N1 178.00(11) . 3 ?
O5 Mn2 N1 97.21(10) . 3 ?
O3 C1 O2 125.9(3) . . ?
O3 C1 C2 116.8(3) . . ?
O2 C1 C2 117.3(3) . . ?
C6 C2 C17 94.7(7) . . ?
C6 C2 C19 45.7(6) . . ?
C17 C2 C19 117.9(6) . . ?
C6 C2 C3 116.7(4) . . ?
C17 C2 C3 51.9(7) . . ?
C19 C2 C3 99.1(6) . . ?
C6 C2 C1 123.1(3) . . ?
C17 C2 C1 122.5(5) . . ?
C19 C2 C1 119.5(5) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 118.7(5) . . ?
N1 C4 C3 123.6(5) . . ?
N1 C5 C6 124.5(5) . . ?
C2 C6 C5 120.1(5) . . ?
C2 C17 C20 118.8(9) . . ?
N1 C18 C19 122.2(9) . . ?
C2 C19 C18 119.7(8) . . ?
N1 C20 C17 123.7(10) . . ?
O4 C7 O4 127.1(4) 6 . ?
O4 C7 C8 116.5(2) 6 . ?
O4 C7 C8 116.5(2) . . ?
C9 C8 C9 116.6(5) . 6 ?
C9 C8 C7 121.5(3) . . ?
C9 C8 C7 121.5(3) 6 . ?
C8 C9 C10 119.5(4) . . ?
N2 C10 C9 125.3(4) . . ?
O5 C11 O5 124.9(5) 2_565 . ?
O5 C11 C12 117.6(2) 2_565 . ?
O5 C11 C12 117.6(2) . . ?
O6 C13 O6 126.7(4) 6 . ?
O6 C13 C14 116.63(19) 6 . ?
O6 C13 C14 116.63(19) . . ?
C15 C14 C15 80.8(8) 6 . ?
C15 C14 C15' 117.5(5) 6 . ?
C15 C14 C15' 62.1(5) . . ?
C15 C14 C15' 62.1(5) 6 6 ?
C15 C14 C15' 117.5(5) . 6 ?
C15' C14 C15' 91.7(6) . 6 ?
C15 C14 C13 122.3(4) 6 . ?
C15 C14 C13 122.3(4) . . ?
C15' C14 C13 119.9(3) . . ?
C15' C14 C13 119.9(3) 6 . ?
C14 C15 C16 120.1(6) . . ?
N3 C16 C15 125.1(6) . . ?
C16' C15' C14 117.8(6) . . ?
N3 C16' C15' 122.6(6) . . ?
C5 N1 C20 95.4(7) . . ?
C5 N1 C4 116.2(4) . . ?
C20 N1 C4 51.3(7) . . ?
C5 N1 C18 45.8(6) . . ?
C20 N1 C18 117.3(7) . . ?
C4 N1 C18 97.6(6) . . ?
C5 N1 Mn2 122.6(3) . 3_455 ?
C20 N1 Mn2 121.6(5) . 3_455 ?
C4 N1 Mn2 121.1(3) . 3_455 ?
C18 N1 Mn2 121.1(5) . 3_455 ?
C10 N2 C10 113.6(5) 6 . ?
C10 N2 Mn1 122.9(2) 6 5 ?
C10 N2 Mn1 122.9(2) . 5 ?
C16 N3 C16 79.6(9) 6 . ?
C16 N3 C16' 62.3(6) 6 6 ?
C16 N3 C16' 116.4(5) . 6 ?
C16 N3 C16' 116.4(5) 6 . ?
C16 N3 C16' 62.3(6) . . ?
C16' N3 C16' 90.6(7) 6 . ?
C16 N3 Mn1 125.4(4) 6 1_655 ?
C16 N3 Mn1 125.4(4) . 1_655 ?
C16' N3 Mn1 118.2(3) 6 1_655 ?
C16' N3 Mn1 118.2(3) . 1_655 ?
Mn2 O1 Mn2 111.84(13) 6 . ?
Mn2 O1 Mn1 119.56(8) 6 . ?
Mn2 O1 Mn1 119.56(8) . . ?
C1 O2 Mn1 132.7(2) . . ?
C1 O3 Mn2 136.0(2) . . ?
C7 O4 Mn2 134.9(3) . . ?
C11 O5 Mn2 135.94(18) . . ?
C13 O6 Mn2 132.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083
_exptl_crystal_recrystallization_method 'solvothermal reaction'
####################################################################### 
# 
# 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_pnma_
_database_code_depnum_ccdc_archive 'CCDC 1816398'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
tetra(isonicotinato)-di(N,N-dimethylacetamide)-(aqua)-(?3-hydroxo)-tri-cobalt(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 Co3 N6 O12, (Cl O4) [+ solvent] '
_chemical_formula_sum            'C32 H37 Cl Co3 N6 O16'
_chemical_formula_weight         973.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   19.5820(11)
_cell_length_b                   20.1291(7)
_cell_length_c                   12.0113(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4734.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5277
_cell_measurement_theta_min      3.2743
_cell_measurement_theta_max      29.1832

_exptl_crystal_description       piece
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17933
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4794
_reflns_number_gt                3694
_reflns_threshold_expression     >2sigma(I)

__computing_data_collection      'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Bond (DFIX) and atoms (DELU and SIMU) restrains are placed to obtain acceptable bond lengths and ADPs.,SQUEEZE
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.908 0.250 0.255 167 24 ' '
2 0.408 0.250 0.244 167 24 ' '
3 0.592 0.750 0.755 167 24 ' '
4 0.092 0.750 0.744 167 24 ' '
_platon_squeeze_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1348P)²+20.1707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4766
_refine_ls_number_parameters     365
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2356
_refine_ls_wR_factor_gt          0.2223
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.079
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21439(4) 0.33509(3) 0.85723(6) 0.0205(3) Uani 1 1 d U . .
Co2 Co 0.17252(5) 0.2500 0.60009(8) 0.0202(3) Uani 1 2 d SU . .
C1 C 0.2124(4) 0.3945(3) 0.6253(5) 0.0377(11) Uani 1 1 d U . .
C2 C 0.2274(4) 0.4574(3) 0.5626(5) 0.0370(11) Uani 1 1 d U . .
C3 C 0.2814(4) 0.4976(3) 0.5946(5) 0.0416(12) Uani 1 1 d U . .
H3 H 0.3083 0.4860 0.6555 0.050 Uiso 1 1 calc R . .
C4 C 0.2049(4) 0.4449(4) 1.0351(6) 0.0488(13) Uani 1 1 d U . .
H4 H 0.1681 0.4188 1.0570 0.059 Uiso 1 1 calc R . .
C5 C 0.2945(4) 0.4633(3) 0.9201(6) 0.0416(14) Uani 1 1 d U . .
H5 H 0.3219 0.4495 0.8612 0.050 Uiso 1 1 calc R . .
C6 C 0.1888(4) 0.4783(3) 0.4726(5) 0.0395(12) Uani 1 1 d U . .
H6 H 0.1520 0.4531 0.4480 0.047 Uiso 1 1 calc R . .
C7 C 0.1877(4) 0.2500 1.0604(6) 0.0270(14) Uani 1 2 d SU . .
C8 C 0.1800(4) 0.2500 1.1843(6) 0.0267(15) Uani 1 2 d SU . .
C9 C 0.2162(7) 0.2947(6) 0.2478(10) 0.0361(17) Uani 0.50 1 d PU . -1
H9 H 0.2436 0.3263 0.2134 0.043 Uiso 0.50 1 calc PR . -1
C10 C 0.2117(4) 0.2928(3) 0.3628(6) 0.0362(15) Uani 0.50 1 d PU . -1
H10 H 0.2380 0.3225 0.4039 0.043 Uiso 0.50 1 calc PR . -1
O4 O 0.2150(4) 0.2978(3) 1.0163(6) 0.052(3) Uani 0.50 1 d PRU . .
C11 C 0.1338(4) 0.2935(3) 0.3583(6) 0.0371(15) Uani 0.50 1 d PRU . -2
H11 H 0.1040 0.3223 0.3945 0.044 Uiso 0.50 1 d PR . -2
C12 C 0.1387(2) 0.2960(2) 0.2397(3) 0.0351(17) Uani 0.50 1 d PU . -2
H12 H 0.1146 0.3279 0.1997 0.042 Uiso 0.50 1 calc PR . -2
O5 O 0.1737(2) 0.3048(2) 1.0107(3) 0.039(2) Uani 0.50 1 d PRU . .
C13 C 0.3434(2) 0.2500(2) 0.8667(3) 0.0303(14) Uani 1 2 d SRU . .
C14 C 0.4201(2) 0.2500(2) 0.8774(3) 0.0314(14) Uani 1 2 d SRU . .
C15 C 0.4564(2) 0.3077(2) 0.8838(3) 0.0390(13) Uani 1 1 d RU . .
H15 H 0.4338 0.3482 0.8814 0.047 Uiso 1 1 d R . .
C16 C 0.0274(4) 0.3067(4) 0.6083(6) 0.0462(13) Uani 1 1 d U . .
H16 H 0.0510 0.3468 0.6053 0.055 Uiso 1 1 calc R . .
C17A C 0.0561(7) 0.3929(8) 0.8519(14) 0.0603(15) Uani 0.535(8) 1 d PDU . 1
N4A N -0.0053(8) 0.3730(9) 0.884(2) 0.106(4) Uani 0.535(8) 1 d PDU . 1
C20A C -0.0041(11) 0.3021(8) 0.9014(16) 0.075(2) Uani 0.535(8) 1 d PDU . 1
H20A H -0.0496 0.2847 0.8953 0.112 Uiso 0.535(8) 1 calc PR . 1
H20B H 0.0136 0.2926 0.9742 0.112 Uiso 0.535(8) 1 calc PR . 1
H20C H 0.0245 0.2817 0.8462 0.112 Uiso 0.535(8) 1 calc PR . 1
C18A C 0.0766(11) 0.4672(9) 0.8299(17) 0.074(2) Uani 0.535(8) 1 d PDU . 1
H18A H 0.0389 0.4957 0.8480 0.111 Uiso 0.535(8) 1 calc PR . 1
H18B H 0.0884 0.4727 0.7528 0.111 Uiso 0.535(8) 1 calc PR . 1
H18C H 0.1152 0.4787 0.8754 0.111 Uiso 0.535(8) 1 calc PR . 1
C19A C -0.0615(10) 0.4211(10) 0.8620(16) 0.079(2) Uani 0.535(8) 1 d PDU . 1
H19A H -0.0683 0.4251 0.7832 0.118 Uiso 0.535(8) 1 calc PR . 1
H19B H -0.0496 0.4637 0.8924 0.118 Uiso 0.535(8) 1 calc PR . 1
H19C H -0.1028 0.4056 0.8962 0.118 Uiso 0.535(8) 1 calc PR . 1
C17B C 0.0792(9) 0.4208(8) 0.8238(15) 0.0580(14) Uani 0.465(8) 1 d PDU . 2
N4B N 0.0532(9) 0.4688(10) 0.747(2) 0.106(4) Uani 0.465(8) 1 d PDU . 2
C20B C 0.0062(10) 0.4206(12) 0.8601(19) 0.073(2) Uani 0.465(8) 1 d PDU . 2
H20D H 0.0036 0.4082 0.9372 0.110 Uiso 0.465(8) 1 calc PR . 2
H20E H -0.0191 0.3894 0.8160 0.110 Uiso 0.465(8) 1 calc PR . 2
H20F H -0.0127 0.4642 0.8506 0.110 Uiso 0.465(8) 1 calc PR . 2
C18B C 0.1175(10) 0.4923(10) 0.7971(17) 0.066(2) Uani 0.465(8) 1 d PDU . 2
H18D H 0.1088 0.5081 0.8712 0.100 Uiso 0.465(8) 1 calc PR . 2
H18E H 0.1358 0.5278 0.7527 0.100 Uiso 0.465(8) 1 calc PR . 2
H18F H 0.1497 0.4564 0.7999 0.100 Uiso 0.465(8) 1 calc PR . 2
C19B C -0.0092(10) 0.5076(10) 0.7668(18) 0.068(2) Uani 0.465(8) 1 d PDU . 2
H19D H -0.0073 0.5274 0.8395 0.102 Uiso 0.465(8) 1 calc PR . 2
H19E H -0.0483 0.4789 0.7622 0.102 Uiso 0.465(8) 1 calc PR . 2
H19F H -0.0129 0.5419 0.7116 0.102 Uiso 0.465(8) 1 calc PR . 2
Cl1 Cl 1.0000 0.5000 0.5000 0.321(9) Uani 1 2 d SDU . .
N1 N 0.2418(3) 0.4254(2) 0.9483(4) 0.0322(11) Uani 1 1 d U . .
N2 N 0.1712(4) 0.2500 0.4180(5) 0.0274(13) Uani 1 2 d SU . .
N3 N 0.0624(3) 0.2500 0.6050(5) 0.0244(12) Uani 1 2 d SU . .
O1 O 0.1804(3) 0.2500 0.7727(4) 0.0212(10) Uani 1 2 d SDU . .
H1 H 0.146(3) 0.2500 0.822(6) 0.025 Uiso 1 2 d SD . .
O2 O 0.2406(3) 0.3886(2) 0.7189(3) 0.0456(13) Uani 1 1 d U . .
O3 O 0.1733(2) 0.3529(2) 0.5797(3) 0.0321(10) Uani 1 1 d U . .
O6 O 0.3152(3) 0.3036(3) 0.8622(7) 0.0712(19) Uani 1 1 d U . .
O7 O 0.1104(3) 0.3657(3) 0.8527(6) 0.0722(17) Uani 1 1 d DU . .
O8 O 0.2837(4) 0.2500 0.5967(6) 0.058(2) Uani 1 2 d SDU . .
H8A H 0.288(7) 0.2500 0.522(2) 0.070 Uiso 1 2 d SD . .
H8B H 0.297(8) 0.272(7) 0.658(8) 0.070 Uiso 0.50 1 d PD . .
O9 O 0.9736(18) 0.5551(12) 0.567(3) 0.363(14) Uani 0.50 1 d PDU . .
O12 O 1.0338(19) 0.5262(15) 0.404(2) 0.329(14) Uani 0.50 1 d PDU . .
O10 O 1.0441(16) 0.4647(15) 0.574(3) 0.308(14) Uani 0.50 1 d PDU . .
O11 O 0.9413(12) 0.4620(16) 0.465(4) 0.364(15) Uani 0.50 1 d PDU . .


_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 O2 2.045(4) . ?
Co1 O4 2.053(7) . ?
Co1 O6 2.074(5) . ?
Co1 O5 2.099(4) . ?
Co1 O1 2.100(3) . ?
Co1 O7 2.127(6) . ?
Co1 N1 2.188(5) . ?
Co2 O1 2.079(5) . ?
Co2 O3 2.086(4) 7_565 ?
Co2 O3 2.086(4) . ?
Co2 N3 2.157(7) . ?
Co2 O8 2.178(7) . ?
Co2 N2 2.187(6) . ?
C1 O2 1.258(8) . ?
C1 O3 1.260(8) . ?
C1 C2 1.503(9) . ?
C2 C3 1.385(9) . ?
C2 C6 1.385(9) . ?
C3 C4 1.387(9) 2_564 ?
C4 N1 1.328(9) . ?
C4 C3 1.387(9) 2_565 ?
C5 N1 1.328(8) . ?
C5 C6 1.372(9) 2_565 ?
C6 C5 1.372(9) 2_564 ?
C7 O4 1.222(9) . ?
C7 O4 1.222(9) 7_565 ?
C7 O5 1.283(6) 7_565 ?
C7 O5 1.283(6) . ?
C7 C8 1.496(11) . ?
C8 C9 1.375(14) 1_556 ?
C8 C9 1.375(14) 7_566 ?
C8 C12 1.398(8) 7_566 ?
C8 C12 1.398(8) 1_556 ?
C9 C8 1.375(14) 1_554 ?
C9 C10 1.385(14) . ?
C10 N2 1.346(9) . ?
O4 O5 0.824(9) . ?
C11 N2 1.348(9) . ?
C11 C12 1.428(8) . ?
C12 C8 1.398(8) 1_554 ?
C13 O6 1.214(7) 7_565 ?
C13 O6 1.214(7) . ?
C13 C14 1.5075 . ?
C14 C15 1.364(8) 7_565 ?
C14 C15 1.3641 . ?
C15 C16 1.393(9) 6_657 ?
C16 N3 1.332(8) . ?
C16 C15 1.393(9) 6_557 ?
C17A O7 1.197(13) . ?
C17A N4A 1.326(16) . ?
C17A C18A 1.571(16) . ?
N4A C20A 1.443(16) . ?
N4A C19A 1.489(16) . ?
C17B O7 1.312(14) . ?
C17B N4B 1.427(17) . ?
C17B C20B 1.494(17) . ?
N4B C19B 1.470(17) . ?
N4B C18B 1.471(17) . ?
Cl1 O12 1.429(9) . ?
Cl1 O12 1.429(9) 5_766 ?
Cl1 O10 1.431(9) . ?
Cl1 O10 1.431(9) 5_766 ?
Cl1 O11 1.442(9) 5_766 ?
Cl1 O11 1.442(9) . ?
Cl1 O9 1.464(10) . ?
Cl1 O9 1.464(10) 5_766 ?
N2 C10 1.346(9) 7_565 ?
N2 C11 1.348(9) 7_565 ?
N3 C16 1.332(8) 7_565 ?
O1 Co1 2.100(3) 7_565 ?
O9 O12 1.68(3) 5_766 ?
O9 O11 1.75(3) 5_766 ?
O9 O10 1.78(3) 5_766 ?
O12 O10 1.56(3) 5_766 ?
O12 O11 1.66(3) 5_766 ?
O12 O9 1.68(3) 5_766 ?
O10 O12 1.56(3) 5_766 ?
O10 O11 1.58(3) 5_766 ?
O10 O9 1.78(3) 5_766 ?
O11 O10 1.58(3) 5_766 ?
O11 O12 1.66(3) 5_766 ?
O11 O9 1.75(3) 5_766 ?

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
O2 Co1 O4 161.3(3) . . ?
O2 Co1 O6 86.9(3) . . ?
O4 Co1 O6 81.7(3) . . ?
O2 Co1 O5 164.1(2) . . ?
O4 Co1 O5 22.8(2) . . ?
O6 Co1 O5 104.3(2) . . ?
O2 Co1 O1 96.66(17) . . ?
O4 Co1 O1 98.9(2) . . ?
O6 Co1 O1 93.8(2) . . ?
O5 Co1 O1 93.85(18) . . ?
O2 Co1 O7 93.8(3) . . ?
O4 Co1 O7 97.8(3) . . ?
O6 Co1 O7 179.1(2) . . ?
O5 Co1 O7 75.2(2) . . ?
O1 Co1 O7 85.4(2) . . ?
O2 Co1 N1 84.67(17) . . ?
O4 Co1 N1 80.6(2) . . ?
O6 Co1 N1 90.3(2) . . ?
O5 Co1 N1 84.03(18) . . ?
O1 Co1 N1 175.7(2) . . ?
O7 Co1 N1 90.4(2) . . ?
O1 Co2 O3 96.69(11) . 7_565 ?
O1 Co2 O3 96.69(11) . . ?
O3 Co2 O3 166.5(2) 7_565 . ?
O1 Co2 N3 92.7(2) . . ?
O3 Co2 N3 90.60(13) 7_565 . ?
O3 Co2 N3 90.60(13) . . ?
O1 Co2 O8 86.8(2) . . ?
O3 Co2 O8 89.46(13) 7_565 . ?
O3 Co2 O8 89.46(13) . . ?
N3 Co2 O8 179.5(2) . . ?
O1 Co2 N2 176.4(2) . . ?
O3 Co2 N2 83.26(11) 7_565 . ?
O3 Co2 N2 83.26(11) . . ?
N3 Co2 N2 90.9(3) . . ?
O8 Co2 N2 89.6(3) . . ?
O2 C1 O3 126.3(6) . . ?
O2 C1 C2 116.2(6) . . ?
O3 C1 C2 117.5(5) . . ?
C3 C2 C6 117.1(6) . . ?
C3 C2 C1 120.2(6) . . ?
C6 C2 C1 122.7(6) . . ?
C2 C3 C4 119.4(6) . 2_564 ?
N1 C4 C3 123.2(7) . 2_565 ?
N1 C5 C6 124.0(6) . 2_565 ?
C5 C6 C2 119.3(6) 2_564 . ?
O4 C7 O4 104.0(9) . 7_565 ?
O4 C7 O5 124.7(7) . 7_565 ?
O4 C7 O5 38.3(4) 7_565 7_565 ?
O4 C7 O5 38.3(4) . . ?
O4 C7 O5 124.7(7) 7_565 . ?
O5 C7 O5 118.4(7) 7_565 . ?
O4 C7 C8 118.3(5) . . ?
O4 C7 C8 118.3(5) 7_565 . ?
O5 C7 C8 116.2(4) 7_565 . ?
O5 C7 C8 116.2(4) . . ?
C9 C8 C9 81.7(12) 1_556 7_566 ?
C9 C8 C12 117.9(8) 1_556 7_566 ?
C9 C8 C12 66.5(6) 7_566 7_566 ?
C9 C8 C12 66.5(6) 1_556 1_556 ?
C9 C8 C12 117.9(8) 7_566 1_556 ?
C12 C8 C12 82.9(6) 7_566 1_556 ?
C9 C8 C7 120.0(7) 1_556 . ?
C9 C8 C7 120.0(7) 7_566 . ?
C12 C8 C7 122.1(5) 7_566 . ?
C12 C8 C7 122.1(5) 1_556 . ?
C8 C9 C10 120.2(10) 1_554 . ?
N2 C10 C9 123.1(8) . . ?
O5 O4 C7 74.9(8) . . ?
O5 O4 Co1 81.7(6) . . ?
C7 O4 Co1 133.5(6) . . ?
N2 C11 C12 121.2(6) . . ?
C8 C12 C11 119.3(5) 1_554 . ?
O4 O5 C7 66.8(7) . . ?
O4 O5 Co1 75.5(6) . . ?
C7 O5 Co1 125.3(4) . . ?
O6 C13 O6 125.6(6) 7_565 . ?
O6 C13 C14 117.2(3) 7_565 . ?
O6 C13 C14 117.2(3) . . ?
C15 C14 C15 116.6(2) 7_565 . ?
C15 C14 C13 121.7(2) 7_565 . ?
C15 C14 C13 121.7 . . ?
C14 C15 C16 120.9(4) . 6_657 ?
N3 C16 C15 121.8(6) . 6_557 ?
O7 C17A N4A 131.8(15) . . ?
O7 C17A C18A 102.1(13) . . ?
N4A C17A C18A 124.7(14) . . ?
C17A N4A C20A 109.0(15) . . ?
C17A N4A C19A 114.9(16) . . ?
C20A N4A C19A 133.0(18) . . ?
O7 C17B N4B 155.2(18) . . ?
O7 C17B C20B 111.5(15) . . ?
N4B C17B C20B 81.3(15) . . ?
C17B N4B C19B 123.6(19) . . ?
C17B N4B C18B 69.6(14) . . ?
C19B N4B C18B 118(2) . . ?
O12 Cl1 O12 180(2) . 5_766 ?
O12 Cl1 O10 114.0(12) . . ?
O12 Cl1 O10 66.0(12) 5_766 . ?
O12 Cl1 O10 66.0(12) . 5_766 ?
O12 Cl1 O10 114.0(12) 5_766 5_766 ?
O10 Cl1 O10 180.000(7) . 5_766 ?
O12 Cl1 O11 70.5(12) . 5_766 ?
O12 Cl1 O11 109.5(12) 5_766 5_766 ?
O10 Cl1 O11 66.6(12) . 5_766 ?
O10 Cl1 O11 113.4(12) 5_766 5_766 ?
O12 Cl1 O11 109.5(12) . . ?
O12 Cl1 O11 70.5(12) 5_766 . ?
O10 Cl1 O11 113.4(12) . . ?
O10 Cl1 O11 66.6(12) 5_766 . ?
O11 Cl1 O11 180.0(16) 5_766 . ?
O12 Cl1 O9 109.1(12) . . ?
O12 Cl1 O9 70.9(12) 5_766 . ?
O10 Cl1 O9 104.3(12) . . ?
O10 Cl1 O9 75.7(12) 5_766 . ?
O11 Cl1 O9 73.9(12) 5_766 . ?
O11 Cl1 O9 106.1(12) . . ?
O12 Cl1 O9 70.9(12) . 5_766 ?
O12 Cl1 O9 109.1(12) 5_766 5_766 ?
O10 Cl1 O9 75.7(12) . 5_766 ?
O10 Cl1 O9 104.3(12) 5_766 5_766 ?
O11 Cl1 O9 106.1(12) 5_766 5_766 ?
O11 Cl1 O9 73.9(12) . 5_766 ?
O9 Cl1 O9 180(2) . 5_766 ?
C5 N1 C4 117.0(5) . . ?
C5 N1 Co1 122.7(4) . . ?
C4 N1 Co1 120.3(4) . . ?
C10 N2 C10 79.6(7) 7_565 . ?
C10 N2 C11 69.0(4) 7_565 7_565 ?
C10 N2 C11 118.3(7) . 7_565 ?
C10 N2 C11 118.3(7) 7_565 . ?
C10 N2 C11 69.0(4) . . ?
C11 N2 C11 81.0(7) 7_565 . ?
C10 N2 Co2 119.0(4) 7_565 . ?
C10 N2 Co2 119.0(4) . . ?
C11 N2 Co2 122.6(4) 7_565 . ?
C11 N2 Co2 122.6(4) . . ?
C16 N3 C16 118.0(8) 7_565 . ?
C16 N3 Co2 121.0(4) 7_565 . ?
C16 N3 Co2 121.0(4) . . ?
Co2 O1 Co1 120.39(14) . . ?
Co2 O1 Co1 120.39(14) . 7_565 ?
Co1 O1 Co1 109.3(2) . 7_565 ?
C1 O2 Co1 131.8(4) . . ?
C1 O3 Co2 127.9(4) . . ?
C13 O6 Co1 134.9(4) . . ?
C17A O7 C17B 36.6(9) . . ?
C17A O7 Co1 169.6(9) . . ?
C17B O7 Co1 134.2(9) . . ?
Cl1 O9 O12 53.6(7) . 5_766 ?
Cl1 O9 O11 52.5(7) . 5_766 ?
O12 O9 O11 86.4(12) 5_766 5_766 ?
Cl1 O9 O10 51.3(7) . 5_766 ?
O12 O9 O10 87.9(12) 5_766 5_766 ?
O11 O9 O10 85.9(12) 5_766 5_766 ?
Cl1 O12 O10 57.1(8) . 5_766 ?
Cl1 O12 O11 55.1(7) . 5_766 ?
O10 O12 O11 96.6(14) 5_766 5_766 ?
Cl1 O12 O9 55.5(7) . 5_766 ?
O10 O12 O9 89.8(13) 5_766 5_766 ?
O11 O12 O9 88.3(12) 5_766 5_766 ?
Cl1 O10 O12 56.9(7) . 5_766 ?
Cl1 O10 O11 57.0(7) . 5_766 ?
O12 O10 O11 96.7(14) 5_766 5_766 ?
Cl1 O10 O9 53.0(7) . 5_766 ?
O12 O10 O9 89.7(13) 5_766 5_766 ?
O11 O10 O9 87.4(13) 5_766 5_766 ?
Cl1 O11 O10 56.4(8) . 5_766 ?
Cl1 O11 O12 54.4(7) . 5_766 ?
O10 O11 O12 95.7(14) 5_766 5_766 ?
Cl1 O11 O9 53.7(7) . 5_766 ?
O10 O11 O9 86.7(13) 5_766 5_766 ?
O12 O11 O9 87.6(12) 5_766 5_766 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.151
_exptl_crystal_recrystallization_method 'solvothermal reaction'
