# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_bjf175_0m
_database_code_depnum_ccdc_archive 'CCDC 1062374'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C13 H23 I2 Mn N5 O2'

_chemical_formula_weight         590.10



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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   7.27960(10)

_cell_length_b                   27.9338(6)

_cell_length_c                   10.3113(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 106.8240(10)

_cell_angle_gamma                90.00

_cell_volume                     2007.03(6)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?



_exptl_crystal_description       Block

_exptl_crystal_colour            'clear intense red-'

_exptl_crystal_size_max          0.28

_exptl_crystal_size_mid          0.16

_exptl_crystal_size_min          0.09

_exptl_crystal_density_meas      0

_exptl_crystal_density_diffrn    1.953

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1132

_exptl_absorpt_coefficient_mu    3.748

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.4244

_exptl_absorpt_correction_T_max  0.7387

_exptl_absorpt_process_details   ?



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            33211

_diffrn_reflns_av_R_equivalents  0.1177

_diffrn_reflns_av_sigmaI/netI    0.0563

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -42

_diffrn_reflns_limit_k_max       41

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         1.46

_diffrn_reflns_theta_max         32.50

_reflns_number_total             7122

_reflns_number_gt                6284

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

;



_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)+(0.0394P)²+8.8478P] 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     SHELXL

_refine_ls_extinction_coef       0.00013(19)

_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         7122

_refine_ls_number_parameters     230

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0566

_refine_ls_R_factor_gt           0.0497

_refine_ls_wR_factor_ref         0.1233

_refine_ls_wR_factor_gt          0.1199

_refine_ls_goodness_of_fit_ref   1.118

_refine_ls_restrained_S_all      1.118

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group














































Mn1 Mn 0.87997(8) 0.10705(2) 0.22205(6) 0.01582(12) Uani 1 1 d . . .
I1 I 1.27414(4) 0.068383(10) 0.30913(3) 0.02001(8) Uani 1 1 d . . .
I2 I 0.42871(4) 0.185560(10) 0.65689(3) 0.02473(9) Uani 1 1 d . . .
N3 N 0.8276(5) 0.08090(13) 0.4198(4) 0.0198(6) Uani 1 1 d . . .
N6 N 0.9758(6) 0.16684(13) 0.3782(5) 0.0250(8) Uani 1 1 d . . .
H6 H 1.087(11) 0.158(3) 0.424(7) 0.043(19) Uiso 1 1 d . . .
N9 N 0.9389(6) 0.17034(13) 0.0940(5) 0.0249(8) Uani 1 1 d . . .
H3N H 0.843(9) 0.184(2) 0.074(6) 0.019(14) Uiso 1 1 d . . .
N12 N 0.8479(5) 0.07912(12) 0.0073(3) 0.0171(6) Uani 1 1 d . . .
N18 N 0.7786(5) 0.03016(12) 0.2018(4) 0.0169(6) Uani 1 1 d . . .
O1 O 0.5761(5) 0.13100(12) 0.1580(4) 0.0259(7) Uani 1 1 d . . .
H1W H 0.5692 0.1585 0.1239 0.039 Uiso 1 1 calc R . .
H2W H 0.500(9) 0.1263(19) 0.211(6) 0.019(13) Uiso 1 1 d . . .
O2 O 0.5197(8) 0.20934(16) 0.0031(4) 0.0387(10) Uani 1 1 d . . .
C1 C 0.7433(6) 0.00755(14) 0.3061(4) 0.0181(7) Uani 1 1 d . . .
C2 C 0.7706(6) 0.03826(16) 0.4281(4) 0.0210(8) Uani 1 1 d . . .
H2A H 0.7466 0.0266 0.5082 0.025 Uiso 1 1 calc R . .
C4 C 0.8592(7) 0.11570(18) 0.5294(5) 0.0277(9) Uani 1 1 d . . .
H4A H 0.9851 0.1099 0.5968 0.033 Uiso 1 1 calc R . .
H4B H 0.7581 0.1125 0.5756 0.033 Uiso 1 1 calc R . .
C5 C 0.8542(7) 0.16596(17) 0.4697(5) 0.0288(9) Uani 1 1 d . . .
H5A H 0.7207 0.1746 0.4191 0.035 Uiso 1 1 calc R . .
H5B H 0.9017 0.1896 0.5433 0.035 Uiso 1 1 calc R . .
C7 C 0.9790(8) 0.21282(17) 0.3075(6) 0.0332(11) Uani 1 1 d . . .
H7A H 1.0583 0.2364 0.3713 0.040 Uiso 1 1 calc R . .
H7B H 0.8471 0.2257 0.2734 0.040 Uiso 1 1 calc R . .
C8 C 1.0620(8) 0.20483(16) 0.1896(6) 0.0327(11) Uani 1 1 d . . .
H8A H 1.0671 0.2356 0.1429 0.039 Uiso 1 1 calc R . .
H8 H 1.1942 0.1921 0.2236 0.039 Uiso 1 1 calc R . .
C10 C 1.0164(7) 0.15221(17) -0.0130(5) 0.0265(9) Uani 1 1 d . . .
H10A H 1.1475 0.1395 0.0274 0.032 Uiso 1 1 calc R . .
H10B H 1.0234 0.1785 -0.0759 0.032 Uiso 1 1 calc R . .
C11 C 0.8853(6) 0.11268(16) -0.0896(5) 0.0235(8) Uani 1 1 d . . .
H11A H 0.7631 0.1266 -0.1457 0.028 Uiso 1 1 calc R . .
H11B H 0.9474 0.0959 -0.1503 0.028 Uiso 1 1 calc R . .
C13 C 0.7986(6) 0.03611(15) -0.0229(4) 0.0189(7) Uani 1 1 d . . .
H13A H 0.7877 0.0234 -0.1103 0.023 Uiso 1 1 calc R . .
C14 C 0.7587(5) 0.00672(14) 0.0860(4) 0.0168(7) Uani 1 1 d . . .
C15 C 0.7012(6) -0.04124(15) 0.0687(5) 0.0237(8) Uani 1 1 d . . .
H15A H 0.6868 -0.0572 -0.0150 0.028 Uiso 1 1 calc R . .
C16 C 0.6658(7) -0.06460(15) 0.1773(5) 0.0260(9) Uani 1 1 d . . .
H16A H 0.6275 -0.0972 0.1692 0.031 Uiso 1 1 calc R . .
C17 C 0.6863(6) -0.04038(15) 0.2982(5) 0.0241(8) Uani 1 1 d . . .
H17A H 0.6621 -0.0560 0.3735 0.029 Uiso 1 1 calc R . .
H3W H 0.498(10) 0.235(2) 0.013(6) 0.026(16) Uiso 1 1 d . . .
H4W H 0.410(14) 0.205(3) 0.001(10) 0.06(3) Uiso 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

















































Mn1 O1 2.221(3) . ?
Mn1 N18 2.261(3) . ?
Mn1 N6 2.284(4) . ?
Mn1 N12 2.295(4) . ?
Mn1 N3 2.299(4) . ?
Mn1 N9 2.320(4) . ?
Mn1 I1 2.9521(6) . ?
N3 C2 1.272(6) . ?
N3 C4 1.458(6) . ?
N6 C5 1.469(7) . ?
N6 C7 1.481(7) . ?
N6 H6 0.85(7) . ?
N9 C10 1.467(7) . ?
N9 C8 1.481(6) . ?
N9 H3N 0.77(6) . ?
N12 C13 1.267(5) . ?
N12 C11 1.452(5) . ?
N18 C14 1.332(5) . ?
N18 C1 1.335(5) . ?
O1 H1W 0.8400 . ?
O1 H2W 0.89(6) . ?
O2 H3W 0.75(7) . ?
O2 H4W 0.80(10) . ?
C1 C17 1.397(6) . ?
C1 C2 1.487(6) . ?
C2 H2A 0.9500 . ?
C4 C5 1.529(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.522(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8 0.9900 . ?
C10 C11 1.522(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.487(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.400(5) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag







































































































O1 Mn1 N18 89.34(12) . . ?
O1 Mn1 N6 93.67(14) . . ?
N18 Mn1 N6 141.68(15) . . ?
O1 Mn1 N12 90.07(13) . . ?
N18 Mn1 N12 69.43(12) . . ?
N6 Mn1 N12 148.60(14) . . ?
O1 Mn1 N3 87.29(13) . . ?
N18 Mn1 N3 69.31(13) . . ?
N6 Mn1 N3 72.69(15) . . ?
N12 Mn1 N3 138.67(13) . . ?
O1 Mn1 N9 86.20(13) . . ?
N18 Mn1 N9 141.32(14) . . ?
N6 Mn1 N9 76.98(16) . . ?
N12 Mn1 N9 72.17(14) . . ?
N3 Mn1 N9 148.47(15) . . ?
O1 Mn1 I1 175.99(9) . . ?
N18 Mn1 I1 86.73(9) . . ?
N6 Mn1 I1 88.94(10) . . ?
N12 Mn1 I1 89.28(9) . . ?
N3 Mn1 I1 90.58(9) . . ?
N9 Mn1 I1 97.37(10) . . ?
C2 N3 C4 123.6(4) . . ?
C2 N3 Mn1 119.9(3) . . ?
C4 N3 Mn1 116.5(3) . . ?
C5 N6 C7 115.4(4) . . ?
C5 N6 Mn1 108.8(3) . . ?
C7 N6 Mn1 109.4(3) . . ?
C5 N6 H6 107(5) . . ?
C7 N6 H6 113(5) . . ?
Mn1 N6 H6 103(5) . . ?
C10 N9 C8 115.8(4) . . ?
C10 N9 Mn1 109.9(3) . . ?
C8 N9 Mn1 107.0(3) . . ?
C10 N9 H3N 119(4) . . ?
C8 N9 H3N 100(4) . . ?
Mn1 N9 H3N 104(4) . . ?
C13 N12 C11 122.6(4) . . ?
C13 N12 Mn1 120.2(3) . . ?
C11 N12 Mn1 117.2(3) . . ?
C14 N18 C1 119.5(4) . . ?
C14 N18 Mn1 119.8(3) . . ?
C1 N18 Mn1 120.6(3) . . ?
Mn1 O1 H1W 109.5 . . ?
Mn1 O1 H2W 121(4) . . ?
H1W O1 H2W 114.7 . . ?
H3W O2 H4W 83(7) . . ?
N18 C1 C17 122.0(4) . . ?
N18 C1 C2 113.5(4) . . ?
C17 C1 C2 124.5(4) . . ?
N3 C2 C1 116.7(4) . . ?
N3 C2 H2A 121.7 . . ?
C1 C2 H2A 121.7 . . ?
N3 C4 C5 108.6(4) . . ?
N3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N6 C5 C4 109.0(4) . . ?
N6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
N6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N6 C7 C8 109.4(4) . . ?
N6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N9 C8 C7 108.9(4) . . ?
N9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N9 C8 H8 109.9 . . ?
C7 C8 H8 109.9 . . ?
H8A C8 H8 108.3 . . ?
N9 C10 C11 108.7(4) . . ?
N9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N12 C11 C10 109.0(4) . . ?
N12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N12 C13 C14 116.2(4) . . ?
N12 C13 H13A 121.9 . . ?
C14 C13 H13A 121.9 . . ?
N18 C14 C15 122.4(4) . . ?
N18 C14 C13 114.3(3) . . ?
C15 C14 C13 123.3(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 H15A 121.1 . . ?
C14 C15 H15A 121.1 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C1 118.2(4) . . ?
C16 C17 H17A 120.9 . . ?
C1 C17 H17A 120.9 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

































































































O1 Mn1 N3 C2 90.6(3) . . . . ?
N18 Mn1 N3 C2 0.3(3) . . . . ?
N6 Mn1 N3 C2 -174.7(4) . . . . ?
N12 Mn1 N3 C2 3.6(4) . . . . ?
N9 Mn1 N3 C2 168.8(3) . . . . ?
I1 Mn1 N3 C2 -86.0(3) . . . . ?
O1 Mn1 N3 C4 -88.1(3) . . . . ?
N18 Mn1 N3 C4 -178.5(3) . . . . ?
N6 Mn1 N3 C4 6.6(3) . . . . ?
N12 Mn1 N3 C4 -175.2(3) . . . . ?
N9 Mn1 N3 C4 -9.9(4) . . . . ?
I1 Mn1 N3 C4 95.3(3) . . . . ?
O1 Mn1 N6 C5 53.8(3) . . . . ?
N18 Mn1 N6 C5 -39.8(4) . . . . ?
N12 Mn1 N6 C5 149.9(3) . . . . ?
N3 Mn1 N6 C5 -32.2(3) . . . . ?
N9 Mn1 N6 C5 139.0(3) . . . . ?
I1 Mn1 N6 C5 -123.2(3) . . . . ?
O1 Mn1 N6 C7 -73.2(3) . . . . ?
N18 Mn1 N6 C7 -166.7(3) . . . . ?
N12 Mn1 N6 C7 23.0(5) . . . . ?
N3 Mn1 N6 C7 -159.2(3) . . . . ?
N9 Mn1 N6 C7 12.1(3) . . . . ?
I1 Mn1 N6 C7 109.9(3) . . . . ?
O1 Mn1 N9 C10 -120.0(3) . . . . ?
N18 Mn1 N9 C10 -35.8(4) . . . . ?
N6 Mn1 N9 C10 145.3(3) . . . . ?
N12 Mn1 N9 C10 -28.7(3) . . . . ?
N3 Mn1 N9 C10 161.5(3) . . . . ?
I1 Mn1 N9 C10 58.1(3) . . . . ?
O1 Mn1 N9 C8 113.5(3) . . . . ?
N18 Mn1 N9 C8 -162.3(3) . . . . ?
N6 Mn1 N9 C8 18.8(3) . . . . ?
N12 Mn1 N9 C8 -155.2(3) . . . . ?
N3 Mn1 N9 C8 35.0(4) . . . . ?
I1 Mn1 N9 C8 -68.4(3) . . . . ?
O1 Mn1 N12 C13 -91.6(3) . . . . ?
N18 Mn1 N12 C13 -2.4(3) . . . . ?
N6 Mn1 N12 C13 171.2(3) . . . . ?
N3 Mn1 N12 C13 -5.7(4) . . . . ?
N9 Mn1 N12 C13 -177.6(3) . . . . ?
I1 Mn1 N12 C13 84.4(3) . . . . ?
O1 Mn1 N12 C11 88.0(3) . . . . ?
N18 Mn1 N12 C11 177.3(3) . . . . ?
N6 Mn1 N12 C11 -9.1(4) . . . . ?
N3 Mn1 N12 C11 174.0(3) . . . . ?
N9 Mn1 N12 C11 2.1(3) . . . . ?
I1 Mn1 N12 C11 -95.9(3) . . . . ?
O1 Mn1 N18 C14 93.1(3) . . . . ?
N6 Mn1 N18 C14 -171.8(3) . . . . ?
N12 Mn1 N18 C14 2.8(3) . . . . ?
N3 Mn1 N18 C14 -179.6(3) . . . . ?
N9 Mn1 N18 C14 10.0(4) . . . . ?
I1 Mn1 N18 C14 -87.7(3) . . . . ?
O1 Mn1 N18 C1 -88.7(3) . . . . ?
N6 Mn1 N18 C1 6.4(4) . . . . ?
N12 Mn1 N18 C1 -179.0(3) . . . . ?
N3 Mn1 N18 C1 -1.3(3) . . . . ?
N9 Mn1 N18 C1 -171.8(3) . . . . ?
I1 Mn1 N18 C1 90.5(3) . . . . ?
C14 N18 C1 C17 0.2(6) . . . . ?
Mn1 N18 C1 C17 -178.0(3) . . . . ?
C14 N18 C1 C2 -179.7(3) . . . . ?
Mn1 N18 C1 C2 2.1(4) . . . . ?
C4 N3 C2 C1 179.3(4) . . . . ?
Mn1 N3 C2 C1 0.6(5) . . . . ?
N18 C1 C2 N3 -1.7(5) . . . . ?
C17 C1 C2 N3 178.3(4) . . . . ?
C2 N3 C4 C5 -159.5(4) . . . . ?
Mn1 N3 C4 C5 19.2(5) . . . . ?
C7 N6 C5 C4 177.5(4) . . . . ?
Mn1 N6 C5 C4 54.1(4) . . . . ?
N3 C4 C5 N6 -47.8(5) . . . . ?
C5 N6 C7 C8 -164.3(4) . . . . ?
Mn1 N6 C7 C8 -41.2(5) . . . . ?
C10 N9 C8 C7 -169.7(4) . . . . ?
Mn1 N9 C8 C7 -46.8(4) . . . . ?
N6 C7 C8 N9 60.7(5) . . . . ?
C8 N9 C10 C11 172.6(4) . . . . ?
Mn1 N9 C10 C11 51.2(4) . . . . ?
C13 N12 C11 C10 -156.6(4) . . . . ?
Mn1 N12 C11 C10 23.8(4) . . . . ?
N9 C10 C11 N12 -48.9(5) . . . . ?
C11 N12 C13 C14 -177.9(3) . . . . ?
Mn1 N12 C13 C14 1.8(5) . . . . ?
C1 N18 C14 C15 0.1(6) . . . . ?
Mn1 N18 C14 C15 178.4(3) . . . . ?
C1 N18 C14 C13 178.9(3) . . . . ?
Mn1 N18 C14 C13 -2.9(4) . . . . ?
N12 C13 C14 N18 0.7(5) . . . . ?
N12 C13 C14 C15 179.4(4) . . . . ?
N18 C14 C15 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C1 -0.2(7) . . . . ?
N18 C1 C17 C16 -0.2(6) . . . . ?
C2 C1 C17 C16 179.7(4) . . . . ?



_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        32.50

_diffrn_measured_fraction_theta_full 0.982

_refine_diff_density_max         5.535

_refine_diff_density_min         -2.566

_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_bjf224
_database_code_depnum_ccdc_archive 'CCDC 1062375'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 Cl4 Mn2 N14 O1.50'
_chemical_formula_weight         912.59

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.5669(9)
_cell_length_b                   18.4411(10)
_cell_length_c                   15.6178(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.728(2)
_cell_angle_gamma                90.00
_cell_volume                     4195.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1644
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      21.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20351
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7788
_reflns_number_gt                4688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_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)+(0.0526P)²+0.0000P] 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         7788
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Mn47 Mn 0.66092(5) 0.21348(4) 1.09196(4) 0.01669(19) Uani 1 1 d . . .
Mn48 Mn 0.77136(5) 0.33143(4) 0.61513(4) 0.0187(2) Uani 1 1 d . . .
Cl49 Cl 0.55555(8) 0.21540(7) 1.21173(7) 0.0251(3) Uani 1 1 d . . .
Cl50 Cl 0.84631(8) 0.40422(7) 0.50203(8) 0.0254(3) Uani 1 1 d . . .
Cl51 Cl 0.88635(8) 0.27854(7) 0.91177(8) 0.0285(3) Uani 1 1 d . . .
Cl52 Cl 0.56674(8) 0.31457(7) 0.84557(7) 0.0236(3) Uani 1 1 d . . .
N1 N 0.5529(3) 0.1752(2) 0.9957(2) 0.0211(9) Uani 1 1 d . . .
H1A H 0.5019 0.1589 1.0241 0.025 Uiso 1 1 calc R . .
H1B H 0.5353 0.2131 0.9609 0.025 Uiso 1 1 calc R . .
N4 N 0.7443(3) 0.1571(2) 0.9882(2) 0.0201(9) Uani 1 1 d . . .
H4A H 0.7889 0.1894 0.9698 0.024 Uiso 1 1 calc R . .
N7 N 0.7624(3) 0.1327(2) 1.1711(2) 0.0197(9) Uani 1 1 d . . .
N10 N 0.7406(3) 0.1622(2) 1.3147(2) 0.0252(10) Uani 1 1 d . . .
H10A H 0.7267 0.1938 1.3547 0.030 Uiso 1 1 calc R . .
N18 N 0.6487(3) 0.3296(2) 1.0425(2) 0.0191(9) Uani 1 1 d . . .
H18A H 0.6354 0.3268 0.9842 0.023 Uiso 1 1 calc R . .
N21 N 0.7185(3) 0.4467(2) 1.0512(2) 0.0198(9) Uani 1 1 d . . .
N24 N 0.8070(3) 0.4872(2) 0.8307(2) 0.0238(10) Uani 1 1 d . . .
N27 N 0.8360(3) 0.3891(2) 0.7342(2) 0.0211(10) Uani 1 1 d . . .
H27A H 0.8655 0.3548 0.7684 0.025 Uiso 1 1 calc R . .
N35 N 0.6286(3) 0.4085(2) 0.4493(2) 0.0267(10) Uani 1 1 d . . .
H35A H 0.6477 0.4526 0.4377 0.032 Uiso 1 1 calc R . .
N38 N 0.6294(3) 0.3104(2) 0.5420(2) 0.0213(10) Uani 1 1 d . . .
N41 N 0.7042(2) 0.2404(2) 0.6921(2) 0.0201(9) Uani 1 1 d . . .
H41A H 0.6793 0.2603 0.7414 0.024 Uiso 1 1 calc R . .
N44 N 0.8697(2) 0.2417(2) 0.6018(2) 0.0188(9) Uani 1 1 d . . .
H44A H 0.8786 0.2331 0.5445 0.023 Uiso 1 1 calc R . .
H44B H 0.9251 0.2555 0.6255 0.023 Uiso 1 1 calc R . .
N45 N 0.7747(2) 0.2771(2) 1.1560(2) 0.0166(9) Uani 1 1 d . . .
N46 N 0.6721(3) 0.4141(2) 0.6545(2) 0.0195(9) Uani 1 1 d . . .
C2 C 0.5912(3) 0.1159(3) 0.9431(3) 0.0237(12) Uani 1 1 d . . .
H2A H 0.5507 0.1065 0.8930 0.028 Uiso 1 1 calc R . .
H2B H 0.5958 0.0709 0.9774 0.028 Uiso 1 1 calc R . .
C3 C 0.6852(3) 0.1388(3) 0.9139(3) 0.0258(12) Uani 1 1 d . . .
H3A H 0.7135 0.0990 0.8810 0.031 Uiso 1 1 calc R . .
H3B H 0.6795 0.1815 0.8758 0.031 Uiso 1 1 calc R . .
C5 C 0.7916(3) 0.0928(3) 1.0233(3) 0.0265(13) Uani 1 1 d . . .
H5A H 0.8403 0.0769 0.9839 0.032 Uiso 1 1 calc R . .
H5B H 0.7474 0.0524 1.0300 0.032 Uiso 1 1 calc R . .
C6 C 0.8329(3) 0.1127(3) 1.1088(3) 0.0289(13) Uani 1 1 d . . .
H6A H 0.8687 0.0711 1.1313 0.035 Uiso 1 1 calc R . .
H6B H 0.8756 0.1540 1.1014 0.035 Uiso 1 1 calc R . .
C8 C 0.7160(4) 0.0692(3) 1.2089(3) 0.0318(14) Uani 1 1 d . . .
H8A H 0.7539 0.0250 1.2026 0.038 Uiso 1 1 calc R . .
H8B H 0.6555 0.0609 1.1809 0.038 Uiso 1 1 calc R . .
C9 C 0.7044(4) 0.0884(3) 1.3044(3) 0.0306(13) Uani 1 1 d . . .
H9A H 0.6388 0.0865 1.3202 0.037 Uiso 1 1 calc R . .
H9B H 0.7391 0.0540 1.3411 0.037 Uiso 1 1 calc R . .
C11 C 0.8042(3) 0.1721(3) 1.2447(3) 0.0203(11) Uani 1 1 d . . .
H11A H 0.8643 0.1491 1.2602 0.024 Uiso 1 1 calc R . .
C12 C 0.8195(3) 0.2510(3) 1.2253(3) 0.0193(11) Uani 1 1 d . . .
C13 C 0.8745(3) 0.2946(3) 1.2760(3) 0.0309(13) Uani 1 1 d . . .
H13A H 0.9055 0.2751 1.3246 0.037 Uiso 1 1 calc R . .
C14 C 0.8841(4) 0.3667(3) 1.2554(3) 0.0317(14) Uani 1 1 d . . .
H14A H 0.9204 0.3979 1.2905 0.038 Uiso 1 1 calc R . .
C15 C 0.8403(3) 0.3933(3) 1.1829(3) 0.0263(12) Uani 1 1 d . . .
H15A H 0.8478 0.4425 1.1662 0.032 Uiso 1 1 calc R . .
C16 C 0.7853(3) 0.3470(3) 1.1350(3) 0.0172(11) Uani 1 1 d . . .
C17 C 0.7375(3) 0.3693(3) 1.0521(3) 0.0190(11) Uani 1 1 d . . .
H17A H 0.7778 0.3570 1.0028 0.023 Uiso 1 1 calc R . .
C19 C 0.5799(3) 0.3797(3) 1.0807(3) 0.0271(13) Uani 1 1 d . . .
H19A H 0.5568 0.3598 1.1352 0.032 Uiso 1 1 calc R . .
H19B H 0.5273 0.3870 1.0409 0.032 Uiso 1 1 calc R . .
C20 C 0.6307(3) 0.4515(3) 1.0964(3) 0.0250(12) Uani 1 1 d . . .
H20A H 0.5939 0.4927 1.0741 0.030 Uiso 1 1 calc R . .
H20B H 0.6417 0.4589 1.1585 0.030 Uiso 1 1 calc R . .
C22 C 0.7120(3) 0.4755(3) 0.9631(3) 0.0223(12) Uani 1 1 d . . .
H22A H 0.6847 0.5247 0.9639 0.027 Uiso 1 1 calc R . .
H22B H 0.6719 0.4439 0.9276 0.027 Uiso 1 1 calc R . .
C23 C 0.8077(3) 0.4788(3) 0.9247(3) 0.0249(12) Uani 1 1 d . . .
H23A H 0.8416 0.5200 0.9506 0.030 Uiso 1 1 calc R . .
H23B H 0.8411 0.4338 0.9399 0.030 Uiso 1 1 calc R . .
C25 C 0.9015(4) 0.4941(3) 0.7973(3) 0.0312(13) Uani 1 1 d . . .
H25A H 0.9472 0.4750 0.8391 0.037 Uiso 1 1 calc R . .
H25B H 0.9163 0.5454 0.7848 0.037 Uiso 1 1 calc R . .
C26 C 0.9006(3) 0.4493(3) 0.7162(3) 0.0267(12) Uani 1 1 d . . .
H26A H 0.8789 0.4784 0.6667 0.032 Uiso 1 1 calc R . .
H26B H 0.9627 0.4304 0.7039 0.032 Uiso 1 1 calc R . .
C28 C 0.7646(3) 0.4250(3) 0.7842(3) 0.0202(11) Uani 1 1 d . . .
H28A H 0.7392 0.3899 0.8265 0.024 Uiso 1 1 calc R . .
C29 C 0.6873(3) 0.4522(3) 0.7260(3) 0.0202(11) Uani 1 1 d . . .
C30 C 0.6312(3) 0.5094(3) 0.7488(3) 0.0253(12) Uani 1 1 d . . .
H30A H 0.6420 0.5352 0.8005 0.030 Uiso 1 1 calc R . .
C31 C 0.5592(3) 0.5282(3) 0.6948(3) 0.0282(13) Uani 1 1 d . . .
H31A H 0.5209 0.5682 0.7081 0.034 Uiso 1 1 calc R . .
C32 C 0.5435(3) 0.4880(3) 0.6210(3) 0.0239(12) Uani 1 1 d . . .
H32A H 0.4939 0.4997 0.5834 0.029 Uiso 1 1 calc R . .
C33 C 0.6010(3) 0.4312(3) 0.6034(3) 0.0178(11) Uani 1 1 d . . .
C34 C 0.5873(3) 0.3820(3) 0.5265(3) 0.0242(12) Uani 1 1 d . . .
H34A H 0.5200 0.3754 0.5159 0.029 Uiso 1 1 calc R . .
C36 C 0.6311(4) 0.3432(3) 0.3944(3) 0.0335(14) Uani 1 1 d . . .
H36A H 0.6834 0.3458 0.3546 0.040 Uiso 1 1 calc R . .
H36B H 0.5736 0.3389 0.3603 0.040 Uiso 1 1 calc R . .
C37 C 0.6420(3) 0.2783(3) 0.4550(3) 0.0290(13) Uani 1 1 d . . .
H37A H 0.5948 0.2409 0.4428 0.035 Uiso 1 1 calc R . .
H37B H 0.7036 0.2562 0.4499 0.035 Uiso 1 1 calc R . .
C39 C 0.5726(3) 0.2655(3) 0.5990(3) 0.0258(12) Uani 1 1 d . . .
H39A H 0.5221 0.2429 0.5654 0.031 Uiso 1 1 calc R . .
H39B H 0.5449 0.2967 0.6434 0.031 Uiso 1 1 calc R . .
C40 C 0.6299(3) 0.2070(3) 0.6416(3) 0.0245(12) Uani 1 1 d . . .
H40A H 0.5908 0.1773 0.6793 0.029 Uiso 1 1 calc R . .
H40B H 0.6561 0.1748 0.5975 0.029 Uiso 1 1 calc R . .
C42 C 0.7782(3) 0.1889(3) 0.7177(3) 0.0251(12) Uani 1 1 d . . .
H42A H 0.7507 0.1430 0.7377 0.030 Uiso 1 1 calc R . .
H42B H 0.8149 0.2098 0.7654 0.030 Uiso 1 1 calc R . .
C43 C 0.8395(3) 0.1740(3) 0.6429(3) 0.0243(12) Uani 1 1 d . . .
H43A H 0.8940 0.1464 0.6629 0.029 Uiso 1 1 calc R . .
H43B H 0.8060 0.1438 0.6004 0.029 Uiso 1 1 calc R . .
O1W O 1.0242(5) 0.4030(4) 0.9871(5) 0.041(2) Uiso 0.50 1 d P . .
O2W O 0.8818(2) 0.15191(19) 0.4439(2) 0.0305(9) 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
Mn47 N45 2.255(4) . ?
Mn47 N1 2.275(4) . ?
Mn47 N18 2.282(4) . ?
Mn47 N4 2.288(4) . ?
Mn47 N7 2.425(4) . ?
Mn47 Cl49 2.4349(13) . ?
Mn48 N46 2.195(4) . ?
Mn48 N44 2.200(4) . ?
Mn48 N41 2.291(4) . ?
Mn48 N27 2.330(4) . ?
Mn48 N38 2.381(4) . ?
Mn48 Cl50 2.4826(14) . ?
N1 C2 1.480(6) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N4 C5 1.473(6) . ?
N4 C3 1.475(6) . ?
N4 H4A 0.9300 . ?
N7 C6 1.470(6) . ?
N7 C8 1.480(6) . ?
N7 C11 1.484(6) . ?
N10 C11 1.454(6) . ?
N10 C9 1.468(6) . ?
N10 H10A 0.8800 . ?
N18 C17 1.493(6) . ?
N18 C19 1.493(6) . ?
N18 H18A 0.9300 . ?
N21 C17 1.455(6) . ?
N21 C20 1.471(6) . ?
N21 C22 1.478(5) . ?
N24 C23 1.476(5) . ?
N24 C25 1.484(6) . ?
N24 C28 1.487(6) . ?
N27 C28 1.466(6) . ?
N27 C26 1.485(6) . ?
N27 H27A 0.9300 . ?
N35 C34 1.439(6) . ?
N35 C36 1.479(6) . ?
N35 H35A 0.8800 . ?
N38 C34 1.476(6) . ?
N38 C39 1.478(6) . ?
N38 C37 1.494(6) . ?
N41 C40 1.467(6) . ?
N41 C42 1.487(6) . ?
N41 H41A 0.9300 . ?
N44 C43 1.474(6) . ?
N44 H44A 0.9200 . ?
N44 H44B 0.9200 . ?
N45 C16 1.340(6) . ?
N45 C12 1.345(6) . ?
N46 C29 1.335(6) . ?
N46 C33 1.337(6) . ?
C2 C3 1.509(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.504(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.543(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.503(7) . ?
C11 H11A 1.0000 . ?
C12 C13 1.379(6) . ?
C13 C14 1.376(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.519(6) . ?
C17 H17A 1.0000 . ?
C19 C20 1.536(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.513(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.523(6) . ?
C28 H28A 1.0000 . ?
C29 C30 1.383(6) . ?
C30 C31 1.381(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.386(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.372(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.517(6) . ?
C34 H34A 1.0000 . ?
C36 C37 1.534(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.513(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 C43 1.505(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N45 Mn47 N1 162.43(14) . . ?
N45 Mn47 N18 73.49(14) . . ?
N1 Mn47 N18 90.99(14) . . ?
N45 Mn47 N4 99.02(13) . . ?
N1 Mn47 N4 76.11(13) . . ?
N18 Mn47 N4 103.12(14) . . ?
N45 Mn47 N7 69.72(14) . . ?
N1 Mn47 N7 123.92(14) . . ?
N18 Mn47 N7 142.45(13) . . ?
N4 Mn47 N7 75.88(13) . . ?
N45 Mn47 Cl49 96.82(9) . . ?
N1 Mn47 Cl49 94.28(10) . . ?
N18 Mn47 Cl49 101.47(10) . . ?
N4 Mn47 Cl49 153.68(11) . . ?
N7 Mn47 Cl49 90.21(9) . . ?
N46 Mn48 N44 168.86(14) . . ?
N46 Mn48 N41 94.27(14) . . ?
N44 Mn48 N41 77.40(14) . . ?
N46 Mn48 N27 73.75(14) . . ?
N44 Mn48 N27 99.34(14) . . ?
N41 Mn48 N27 94.97(13) . . ?
N46 Mn48 N38 71.13(14) . . ?
N44 Mn48 N38 113.20(14) . . ?
N41 Mn48 N38 76.01(13) . . ?
N27 Mn48 N38 142.82(13) . . ?
N46 Mn48 Cl50 96.95(10) . . ?
N44 Mn48 Cl50 92.66(10) . . ?
N41 Mn48 Cl50 164.59(11) . . ?
N27 Mn48 Cl50 98.29(10) . . ?
N38 Mn48 Cl50 97.68(10) . . ?
C2 N1 Mn47 109.4(3) . . ?
C2 N1 H1A 109.8 . . ?
Mn47 N1 H1A 109.8 . . ?
C2 N1 H1B 109.8 . . ?
Mn47 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
C5 N4 C3 112.0(4) . . ?
C5 N4 Mn47 110.6(3) . . ?
C3 N4 Mn47 110.6(3) . . ?
C5 N4 H4A 107.8 . . ?
C3 N4 H4A 107.8 . . ?
Mn47 N4 H4A 107.8 . . ?
C6 N7 C8 113.1(4) . . ?
C6 N7 C11 110.6(4) . . ?
C8 N7 C11 105.2(4) . . ?
C6 N7 Mn47 104.1(3) . . ?
C8 N7 Mn47 114.3(3) . . ?
C11 N7 Mn47 109.6(3) . . ?
C11 N10 C9 105.4(4) . . ?
C11 N10 H10A 127.3 . . ?
C9 N10 H10A 127.3 . . ?
C17 N18 C19 104.0(4) . . ?
C17 N18 Mn47 111.2(3) . . ?
C19 N18 Mn47 119.7(3) . . ?
C17 N18 H18A 107.1 . . ?
C19 N18 H18A 107.1 . . ?
Mn47 N18 H18A 107.1 . . ?
C17 N21 C20 102.8(4) . . ?
C17 N21 C22 111.8(4) . . ?
C20 N21 C22 112.3(4) . . ?
C23 N24 C25 111.3(4) . . ?
C23 N24 C28 113.7(4) . . ?
C25 N24 C28 106.0(4) . . ?
C28 N27 C26 102.7(4) . . ?
C28 N27 Mn48 110.5(3) . . ?
C26 N27 Mn48 116.2(3) . . ?
C28 N27 H27A 109.1 . . ?
C26 N27 H27A 109.1 . . ?
Mn48 N27 H27A 109.1 . . ?
C34 N35 C36 102.9(4) . . ?
C34 N35 H35A 128.5 . . ?
C36 N35 H35A 128.5 . . ?
C34 N38 C39 111.4(4) . . ?
C34 N38 C37 105.1(4) . . ?
C39 N38 C37 113.7(4) . . ?
C34 N38 Mn48 106.8(3) . . ?
C39 N38 Mn48 107.0(3) . . ?
C37 N38 Mn48 112.6(3) . . ?
C40 N41 C42 113.8(4) . . ?
C40 N41 Mn48 110.0(3) . . ?
C42 N41 Mn48 107.2(3) . . ?
C40 N41 H41A 108.6 . . ?
C42 N41 H41A 108.6 . . ?
Mn48 N41 H41A 108.6 . . ?
C43 N44 Mn48 113.4(3) . . ?
C43 N44 H44A 108.9 . . ?
Mn48 N44 H44A 108.9 . . ?
C43 N44 H44B 108.9 . . ?
Mn48 N44 H44B 108.9 . . ?
H44A N44 H44B 107.7 . . ?
C16 N45 C12 119.0(4) . . ?
C16 N45 Mn47 118.6(3) . . ?
C12 N45 Mn47 121.1(3) . . ?
C29 N46 C33 119.6(4) . . ?
C29 N46 Mn48 119.8(3) . . ?
C33 N46 Mn48 120.3(3) . . ?
N1 C2 C3 108.2(4) . . ?
N1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N4 C3 C2 110.4(4) . . ?
N4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N4 C5 C6 108.2(4) . . ?
N4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N7 C6 C5 112.0(4) . . ?
N7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N7 C8 C9 105.1(4) . . ?
N7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
N7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N10 C9 C8 105.9(4) . . ?
N10 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
N10 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N10 C11 N7 105.2(4) . . ?
N10 C11 C12 111.7(4) . . ?
N7 C11 C12 112.2(4) . . ?
N10 C11 H11A 109.2 . . ?
N7 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N45 C12 C13 121.7(5) . . ?
N45 C12 C11 115.9(4) . . ?
C13 C12 C11 122.4(4) . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
N45 C16 C15 122.0(4) . . ?
N45 C16 C17 114.6(4) . . ?
C15 C16 C17 123.3(4) . . ?
N21 C17 N18 108.3(4) . . ?
N21 C17 C16 111.0(4) . . ?
N18 C17 C16 109.9(4) . . ?
N21 C17 H17A 109.2 . . ?
N18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N18 C19 C20 105.8(4) . . ?
N18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
N18 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
N21 C20 C19 107.0(4) . . ?
N21 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
N21 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
N21 C22 C23 109.4(4) . . ?
N21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
N21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N24 C23 C22 113.6(4) . . ?
N24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
N24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N24 C25 C26 104.4(4) . . ?
N24 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
N24 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
N27 C26 C25 104.4(4) . . ?
N27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
N27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
N27 C28 N24 108.4(4) . . ?
N27 C28 C29 110.8(4) . . ?
N24 C28 C29 109.7(4) . . ?
N27 C28 H28A 109.3 . . ?
N24 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N46 C29 C30 121.5(5) . . ?
N46 C29 C28 116.1(4) . . ?
C30 C29 C28 122.2(4) . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C33 C32 C31 118.7(5) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
N46 C33 C32 122.1(4) . . ?
N46 C33 C34 115.1(4) . . ?
C32 C33 C34 122.8(4) . . ?
N35 C34 N38 105.3(4) . . ?
N35 C34 C33 114.1(4) . . ?
N38 C34 C33 110.8(4) . . ?
N35 C34 H34A 108.8 . . ?
N38 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
N35 C36 C37 106.2(4) . . ?
N35 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
N35 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
N38 C37 C36 103.8(4) . . ?
N38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
N38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
N38 C39 C40 110.7(4) . . ?
N38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N41 C40 C39 109.6(4) . . ?
N41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
N41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N41 C42 C43 110.1(4) . . ?
N41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N44 C43 C42 111.5(4) . . ?
N44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
N44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N45 Mn47 N1 C2 96.5(5) . . . . ?
N18 Mn47 N1 C2 124.0(3) . . . . ?
N4 Mn47 N1 C2 20.8(3) . . . . ?
N7 Mn47 N1 C2 -41.3(3) . . . . ?
Cl49 Mn47 N1 C2 -134.4(3) . . . . ?
N45 Mn47 N4 C5 81.3(3) . . . . ?
N1 Mn47 N4 C5 -115.9(3) . . . . ?
N18 Mn47 N4 C5 156.4(3) . . . . ?
N7 Mn47 N4 C5 15.0(3) . . . . ?
Cl49 Mn47 N4 C5 -45.0(4) . . . . ?
N45 Mn47 N4 C3 -154.0(3) . . . . ?
N1 Mn47 N4 C3 8.8(3) . . . . ?
N18 Mn47 N4 C3 -79.0(3) . . . . ?
N7 Mn47 N4 C3 139.7(3) . . . . ?
Cl49 Mn47 N4 C3 79.7(4) . . . . ?
N45 Mn47 N7 C6 -89.5(3) . . . . ?
N1 Mn47 N7 C6 78.0(3) . . . . ?
N18 Mn47 N7 C6 -77.4(3) . . . . ?
N4 Mn47 N7 C6 15.8(3) . . . . ?
Cl49 Mn47 N7 C6 173.3(3) . . . . ?
N45 Mn47 N7 C8 146.7(3) . . . . ?
N1 Mn47 N7 C8 -45.8(4) . . . . ?
N18 Mn47 N7 C8 158.8(3) . . . . ?
N4 Mn47 N7 C8 -108.0(3) . . . . ?
Cl49 Mn47 N7 C8 49.5(3) . . . . ?
N45 Mn47 N7 C11 28.8(3) . . . . ?
N1 Mn47 N7 C11 -163.7(3) . . . . ?
N18 Mn47 N7 C11 40.9(4) . . . . ?
N4 Mn47 N7 C11 134.2(3) . . . . ?
Cl49 Mn47 N7 C11 -68.4(3) . . . . ?
N45 Mn47 N18 C17 22.1(3) . . . . ?
N1 Mn47 N18 C17 -149.6(3) . . . . ?
N4 Mn47 N18 C17 -73.6(3) . . . . ?
N7 Mn47 N18 C17 10.2(4) . . . . ?
Cl49 Mn47 N18 C17 115.9(3) . . . . ?
N45 Mn47 N18 C19 -99.3(3) . . . . ?
N1 Mn47 N18 C19 89.0(3) . . . . ?
N4 Mn47 N18 C19 165.0(3) . . . . ?
N7 Mn47 N18 C19 -111.2(3) . . . . ?
Cl49 Mn47 N18 C19 -5.5(3) . . . . ?
N46 Mn48 N27 C28 21.1(3) . . . . ?
N44 Mn48 N27 C28 -150.0(3) . . . . ?
N41 Mn48 N27 C28 -71.9(3) . . . . ?
N38 Mn48 N27 C28 1.4(4) . . . . ?
Cl50 Mn48 N27 C28 115.9(3) . . . . ?
N46 Mn48 N27 C26 -95.3(3) . . . . ?
N44 Mn48 N27 C26 93.7(3) . . . . ?
N41 Mn48 N27 C26 171.7(3) . . . . ?
N38 Mn48 N27 C26 -115.0(3) . . . . ?
Cl50 Mn48 N27 C26 -0.4(3) . . . . ?
N46 Mn48 N38 C34 33.3(3) . . . . ?
N44 Mn48 N38 C34 -157.7(3) . . . . ?
N41 Mn48 N38 C34 132.9(3) . . . . ?
N27 Mn48 N38 C34 53.3(4) . . . . ?
Cl50 Mn48 N38 C34 -61.4(3) . . . . ?
N46 Mn48 N38 C39 -86.1(3) . . . . ?
N44 Mn48 N38 C39 82.9(3) . . . . ?
N41 Mn48 N38 C39 13.5(3) . . . . ?
N27 Mn48 N38 C39 -66.1(4) . . . . ?
Cl50 Mn48 N38 C39 179.2(3) . . . . ?
N46 Mn48 N38 C37 148.3(3) . . . . ?
N44 Mn48 N38 C37 -42.7(3) . . . . ?
N41 Mn48 N38 C37 -112.2(3) . . . . ?
N27 Mn48 N38 C37 168.3(3) . . . . ?
Cl50 Mn48 N38 C37 53.5(3) . . . . ?
N46 Mn48 N41 C40 85.9(3) . . . . ?
N44 Mn48 N41 C40 -101.6(3) . . . . ?
N27 Mn48 N41 C40 159.9(3) . . . . ?
N38 Mn48 N41 C40 16.5(3) . . . . ?
Cl50 Mn48 N41 C40 -50.8(5) . . . . ?
N46 Mn48 N41 C42 -149.9(3) . . . . ?
N44 Mn48 N41 C42 22.6(3) . . . . ?
N27 Mn48 N41 C42 -75.9(3) . . . . ?
N38 Mn48 N41 C42 140.8(3) . . . . ?
Cl50 Mn48 N41 C42 73.4(5) . . . . ?
N46 Mn48 N44 C43 45.2(9) . . . . ?
N41 Mn48 N44 C43 2.9(3) . . . . ?
N27 Mn48 N44 C43 96.0(3) . . . . ?
N38 Mn48 N44 C43 -65.7(3) . . . . ?
Cl50 Mn48 N44 C43 -165.2(3) . . . . ?
N1 Mn47 N45 C16 26.0(6) . . . . ?
N18 Mn47 N45 C16 -2.8(3) . . . . ?
N4 Mn47 N45 C16 98.3(3) . . . . ?
N7 Mn47 N45 C16 169.5(3) . . . . ?
Cl49 Mn47 N45 C16 -102.8(3) . . . . ?
N1 Mn47 N45 C12 -167.0(4) . . . . ?
N18 Mn47 N45 C12 164.2(4) . . . . ?
N4 Mn47 N45 C12 -94.7(3) . . . . ?
N7 Mn47 N45 C12 -23.5(3) . . . . ?
Cl49 Mn47 N45 C12 64.2(3) . . . . ?
N44 Mn48 N46 C29 47.3(9) . . . . ?
N41 Mn48 N46 C29 88.5(3) . . . . ?
N27 Mn48 N46 C29 -5.5(3) . . . . ?
N38 Mn48 N46 C29 162.1(4) . . . . ?
Cl50 Mn48 N46 C29 -102.1(3) . . . . ?
N44 Mn48 N46 C33 -138.9(7) . . . . ?
N41 Mn48 N46 C33 -97.7(3) . . . . ?
N27 Mn48 N46 C33 168.3(4) . . . . ?
N38 Mn48 N46 C33 -24.1(3) . . . . ?
Cl50 Mn48 N46 C33 71.7(3) . . . . ?
Mn47 N1 C2 C3 -46.8(4) . . . . ?
C5 N4 C3 C2 86.9(5) . . . . ?
Mn47 N4 C3 C2 -36.9(5) . . . . ?
N1 C2 C3 N4 56.4(5) . . . . ?
C3 N4 C5 C6 -167.7(4) . . . . ?
Mn47 N4 C5 C6 -43.9(4) . . . . ?
C8 N7 C6 C5 78.8(5) . . . . ?
C11 N7 C6 C5 -163.4(4) . . . . ?
Mn47 N7 C6 C5 -45.7(5) . . . . ?
N4 C5 C6 N7 63.0(5) . . . . ?
C6 N7 C8 C9 140.0(4) . . . . ?
C11 N7 C8 C9 19.2(5) . . . . ?
Mn47 N7 C8 C9 -101.2(4) . . . . ?
C11 N10 C9 C8 -23.6(5) . . . . ?
N7 C8 C9 N10 2.5(5) . . . . ?
C9 N10 C11 N7 36.2(5) . . . . ?
C9 N10 C11 C12 158.1(4) . . . . ?
C6 N7 C11 N10 -156.9(4) . . . . ?
C8 N7 C11 N10 -34.5(5) . . . . ?
Mn47 N7 C11 N10 88.8(3) . . . . ?
C6 N7 C11 C12 81.4(5) . . . . ?
C8 N7 C11 C12 -156.2(4) . . . . ?
Mn47 N7 C11 C12 -32.8(4) . . . . ?
C16 N45 C12 C13 1.2(7) . . . . ?
Mn47 N45 C12 C13 -165.7(4) . . . . ?
C16 N45 C12 C11 -180.0(4) . . . . ?
Mn47 N45 C12 C11 13.1(5) . . . . ?
N10 C11 C12 N45 -102.5(4) . . . . ?
N7 C11 C12 N45 15.4(6) . . . . ?
N10 C11 C12 C13 76.4(6) . . . . ?
N7 C11 C12 C13 -165.8(4) . . . . ?
N45 C12 C13 C14 0.0(8) . . . . ?
C11 C12 C13 C14 -178.8(5) . . . . ?
C12 C13 C14 C15 -1.8(8) . . . . ?
C13 C14 C15 C16 2.4(8) . . . . ?
C12 N45 C16 C15 -0.6(6) . . . . ?
Mn47 N45 C16 C15 166.7(3) . . . . ?
C12 N45 C16 C17 175.6(4) . . . . ?
Mn47 N45 C16 C17 -17.2(5) . . . . ?
C14 C15 C16 N45 -1.2(7) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
C20 N21 C17 N18 35.9(4) . . . . ?
C22 N21 C17 N18 -84.9(4) . . . . ?
C20 N21 C17 C16 -84.9(4) . . . . ?
C22 N21 C17 C16 154.4(4) . . . . ?
C19 N18 C17 N21 -28.5(4) . . . . ?
Mn47 N18 C17 N21 -158.7(3) . . . . ?
C19 N18 C17 C16 92.9(4) . . . . ?
Mn47 N18 C17 C16 -37.2(4) . . . . ?
N45 C16 C17 N21 156.0(4) . . . . ?
C15 C16 C17 N21 -28.0(6) . . . . ?
N45 C16 C17 N18 36.1(5) . . . . ?
C15 C16 C17 N18 -147.8(4) . . . . ?
C17 N18 C19 C20 9.5(5) . . . . ?
Mn47 N18 C19 C20 134.4(3) . . . . ?
C17 N21 C20 C19 -28.7(5) . . . . ?
C22 N21 C20 C19 91.7(5) . . . . ?
N18 C19 C20 N21 11.9(5) . . . . ?
C17 N21 C22 C23 -72.9(5) . . . . ?
C20 N21 C22 C23 172.1(4) . . . . ?
C25 N24 C23 C22 176.9(4) . . . . ?
C28 N24 C23 C22 -63.4(5) . . . . ?
N21 C22 C23 N24 164.0(4) . . . . ?
C23 N24 C25 C26 139.4(4) . . . . ?
C28 N24 C25 C26 15.3(5) . . . . ?
C28 N27 C26 C25 37.6(5) . . . . ?
Mn48 N27 C26 C25 158.2(3) . . . . ?
N24 C25 C26 N27 -33.0(5) . . . . ?
C26 N27 C28 N24 -28.5(5) . . . . ?
Mn48 N27 C28 N24 -153.0(3) . . . . ?
C26 N27 C28 C29 91.9(4) . . . . ?
Mn48 N27 C28 C29 -32.6(4) . . . . ?
C23 N24 C28 N27 -114.5(4) . . . . ?
C25 N24 C28 N27 8.2(5) . . . . ?
C23 N24 C28 C29 124.4(4) . . . . ?
C25 N24 C28 C29 -112.9(4) . . . . ?
C33 N46 C29 C30 -0.1(7) . . . . ?
Mn48 N46 C29 C30 173.7(3) . . . . ?
C33 N46 C29 C28 175.0(4) . . . . ?
Mn48 N46 C29 C28 -11.2(5) . . . . ?
N27 C28 C29 N46 29.9(6) . . . . ?
N24 C28 C29 N46 149.6(4) . . . . ?
N27 C28 C29 C30 -155.0(4) . . . . ?
N24 C28 C29 C30 -35.4(6) . . . . ?
N46 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C31 -176.3(4) . . . . ?
C29 C30 C31 C32 2.0(7) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C29 N46 C33 C32 1.3(7) . . . . ?
Mn48 N46 C33 C32 -172.5(3) . . . . ?
C29 N46 C33 C34 -176.9(4) . . . . ?
Mn48 N46 C33 C34 9.3(5) . . . . ?
C31 C32 C33 N46 -0.8(7) . . . . ?
C31 C32 C33 C34 177.3(4) . . . . ?
C36 N35 C34 N38 41.4(5) . . . . ?
C36 N35 C34 C33 163.1(4) . . . . ?
C39 N38 C34 N35 -159.7(4) . . . . ?
C37 N38 C34 N35 -36.1(5) . . . . ?
Mn48 N38 C34 N35 83.8(3) . . . . ?
C39 N38 C34 C33 76.5(5) . . . . ?
C37 N38 C34 C33 -159.9(4) . . . . ?
Mn48 N38 C34 C33 -40.0(4) . . . . ?
N46 C33 C34 N35 -95.4(5) . . . . ?
C32 C33 C34 N35 86.4(6) . . . . ?
N46 C33 C34 N38 23.2(6) . . . . ?
C32 C33 C34 N38 -155.0(4) . . . . ?
C34 N35 C36 C37 -30.8(5) . . . . ?
C34 N38 C37 C36 15.7(5) . . . . ?
C39 N38 C37 C36 137.8(4) . . . . ?
Mn48 N38 C37 C36 -100.3(4) . . . . ?
N35 C36 C37 N38 9.0(5) . . . . ?
C34 N38 C39 C40 -158.0(4) . . . . ?
C37 N38 C39 C40 83.4(5) . . . . ?
Mn48 N38 C39 C40 -41.7(4) . . . . ?
C42 N41 C40 C39 -164.8(4) . . . . ?
Mn48 N41 C40 C39 -44.5(4) . . . . ?
N38 C39 C40 N41 59.7(5) . . . . ?
C40 N41 C42 C43 77.1(5) . . . . ?
Mn48 N41 C42 C43 -44.8(4) . . . . ?
Mn48 N44 C43 C42 -28.4(5) . . . . ?
N41 C42 C43 N44 49.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_bjf440
_database_code_depnum_ccdc_archive 'CCDC 1062376'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.50 H31.50 Cl3.50 Mn N5 O0.50'
_chemical_formula_weight         523.01

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   33.9815(7)
_cell_length_b                   12.1081(3)
_cell_length_c                   25.8046(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0730(10)
_cell_angle_gamma                90.00
_cell_volume                     9454.0(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8950
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62351
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         29.94
_reflns_number_total             13557
_reflns_number_gt                11753
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0396P)²+10.1140P] 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         13557
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn25 Mn 0.187187(7) 0.411750(17) 0.382959(10) 0.01603(5) Uani 1 1 d . . .
Mn52 Mn 0.067829(6) 1.035433(17) 0.144377(9) 0.01321(5) Uani 1 1 d . . .
Cl26 Cl 0.167903(14) 0.40563(3) 0.275156(16) 0.02430(8) Uani 1 1 d . . .
Cl27 Cl 0.207832(11) 0.41431(3) 0.492926(15) 0.01901(7) Uani 1 1 d . . .
Cl53 Cl 0.069197(11) 0.97925(3) 0.049233(15) 0.01852(7) Uani 1 1 d . . .
Cl54 Cl 0.075773(11) 1.09996(3) 0.245363(16) 0.01995(7) Uani 1 1 d . . .
N2 N 0.20226(4) 0.59585(9) 0.39245(5) 0.0142(2) Uani 1 1 d . . .
N9 N 0.12456(4) 0.51218(11) 0.37245(6) 0.0188(2) Uani 1 1 d . . .
H9 H 0.1318(7) 0.5274(17) 0.4095(9) 0.030(5) Uiso 1 1 d . . .
N12 N 0.13110(5) 0.28406(11) 0.35907(6) 0.0250(3) Uani 1 1 d . . .
H12 H 0.1211(7) 0.2736(19) 0.3215(10) 0.039(6) Uiso 1 1 d . . .
N15 N 0.22223(5) 0.24449(11) 0.40118(6) 0.0245(3) Uani 1 1 d . . .
H15 H 0.2362(7) 0.2331(18) 0.4395(9) 0.033(6) Uiso 1 1 d . . .
N18 N 0.26013(4) 0.44729(11) 0.39831(6) 0.0200(3) Uani 1 1 d . . .
H18 H 0.2552(6) 0.4693(16) 0.3639(9) 0.025(5) Uiso 1 1 d . . .
N29 N 0.10260(3) 0.87307(9) 0.18014(5) 0.0124(2) Uani 1 1 d . . .
N36 N 0.01545(4) 0.90014(10) 0.13900(5) 0.0145(2) Uani 1 1 d . . .
H36 H 0.0164(6) 0.8920(15) 0.1730(8) 0.020(5) Uiso 1 1 d . . .
N39 N -0.00068(4) 1.11141(10) 0.08763(6) 0.0166(2) Uani 1 1 d . . .
H39 H -0.0063(6) 1.0952(16) 0.0526(9) 0.023(5) Uiso 1 1 d . . .
N42 N 0.08123(4) 1.22307(10) 0.13806(6) 0.0172(2) Uani 1 1 d . . .
H42 H 0.0843(6) 1.2476(15) 0.1717(8) 0.018(4) Uiso 1 1 d . . .
N45 N 0.14468(4) 1.05458(9) 0.17671(5) 0.0134(2) Uani 1 1 d . . .
H45 H 0.1441(6) 1.0294(15) 0.1453(8) 0.014(4) Uiso 1 1 d . . .
C1 C 0.24424(5) 0.63084(12) 0.41917(6) 0.0166(3) Uani 1 1 d . . .
C3 C 0.16891(5) 0.66846(12) 0.37304(6) 0.0159(3) Uani 1 1 d . . .
C4 C 0.17636(5) 0.78255(12) 0.38004(7) 0.0208(3) Uani 1 1 d . . .
C5 C 0.13849(6) 0.86378(13) 0.35644(8) 0.0291(4) Uani 1 1 d . . .
H5A H 0.1450 0.9223 0.3347 0.035 Uiso 1 1 calc R . .
H5B H 0.1360 0.8992 0.3894 0.035 Uiso 1 1 calc R . .
C6 C 0.09460(6) 0.81022(15) 0.31659(8) 0.0298(4) Uani 1 1 d . . .
H6A H 0.0932 0.7974 0.2779 0.036 Uiso 1 1 calc R . .
H6B H 0.0702 0.8608 0.3114 0.036 Uiso 1 1 calc R . .
C7 C 0.08864(5) 0.70064(15) 0.34136(8) 0.0269(3) Uani 1 1 d . . .
H7A H 0.0918 0.7123 0.3810 0.032 Uiso 1 1 calc R . .
H7B H 0.0587 0.6713 0.3167 0.032 Uiso 1 1 calc R . .
C8 C 0.12317(5) 0.61780(12) 0.34356(7) 0.0179(3) Uani 1 1 d . . .
H8A H 0.1166 0.6008 0.3025 0.022 Uiso 1 1 calc R . .
C10 C 0.08446(5) 0.44403(15) 0.34550(8) 0.0269(3) Uani 1 1 d . . .
H10A H 0.0735 0.4417 0.3028 0.032 Uiso 1 1 calc R . .
H10B H 0.0610 0.4761 0.3536 0.032 Uiso 1 1 calc R . .
C11 C 0.09555(6) 0.32774(15) 0.37054(8) 0.0301(4) Uani 1 1 d . . .
H11A H 0.1052 0.3295 0.4130 0.036 Uiso 1 1 calc R . .
H11B H 0.0691 0.2799 0.3521 0.036 Uiso 1 1 calc R . .
C13 C 0.15033(6) 0.17855(13) 0.38701(8) 0.0319(4) Uani 1 1 d . . .
H13A H 0.1282 0.1187 0.3706 0.038 Uiso 1 1 calc R . .
H13B H 0.1599 0.1830 0.4294 0.038 Uiso 1 1 calc R . .
C14 C 0.18962(7) 0.15531(13) 0.37573(8) 0.0340(4) Uani 1 1 d . . .
H14A H 0.2032 0.0837 0.3934 0.041 Uiso 1 1 calc R . .
H14B H 0.1798 0.1509 0.3333 0.041 Uiso 1 1 calc R . .
C16 C 0.25710(6) 0.24852(14) 0.38273(8) 0.0310(4) Uani 1 1 d . . .
H16A H 0.2439 0.2571 0.3399 0.037 Uiso 1 1 calc R . .
H16B H 0.2744 0.1791 0.3936 0.037 Uiso 1 1 calc R . .
C17 C 0.28693(6) 0.34593(15) 0.41249(8) 0.0292(4) Uani 1 1 d . . .
H17A H 0.3019 0.3344 0.4552 0.035 Uiso 1 1 calc R . .
H17B H 0.3099 0.3528 0.3991 0.035 Uiso 1 1 calc R . .
C19 C 0.27895(5) 0.54078(13) 0.43804(7) 0.0203(3) Uani 1 1 d . . .
H19A H 0.2843 0.5157 0.4776 0.024 Uiso 1 1 calc R . .
C20 C 0.32246(5) 0.58699(16) 0.44358(8) 0.0297(4) Uani 1 1 d . . .
H20A H 0.3458 0.5301 0.4603 0.036 Uiso 1 1 calc R . .
H20B H 0.3191 0.6072 0.4046 0.036 Uiso 1 1 calc R . .
C21 C 0.33565(6) 0.68851(19) 0.48269(8) 0.0358(4) Uani 1 1 d . . .
H21A H 0.3376 0.6686 0.5210 0.043 Uiso 1 1 calc R . .
H21B H 0.3652 0.7138 0.4891 0.043 Uiso 1 1 calc R . .
C22 C 0.30255(6) 0.78193(16) 0.45610(8) 0.0342(4) Uani 1 1 d . . .
H22A H 0.3070 0.8368 0.4868 0.041 Uiso 1 1 calc R . .
H22B H 0.3083 0.8193 0.4261 0.041 Uiso 1 1 calc R . .
C23 C 0.25501(5) 0.74273(13) 0.42873(7) 0.0225(3) Uani 1 1 d . . .
C24 C 0.22019(6) 0.81715(13) 0.40914(7) 0.0252(3) Uani 1 1 d . . .
H24A H 0.2264 0.8938 0.4157 0.030 Uiso 1 1 calc R . .
C28 C 0.14668(4) 0.86937(11) 0.21241(6) 0.0125(2) Uani 1 1 d . . .
C30 C 0.07890(4) 0.77980(11) 0.16492(6) 0.0129(2) Uani 1 1 d . . .
C31 C 0.09833(4) 0.67642(11) 0.18319(6) 0.0149(3) Uani 1 1 d . . .
C32 C 0.07115(5) 0.57157(12) 0.16692(7) 0.0207(3) Uani 1 1 d . . .
H32A H 0.0681 0.5447 0.2011 0.025 Uiso 1 1 calc R . .
H32B H 0.0869 0.5141 0.1562 0.025 Uiso 1 1 calc R . .
C33 C 0.02517(5) 0.58870(12) 0.11617(7) 0.0220(3) Uani 1 1 d . . .
H33A H 0.0275 0.5958 0.0795 0.026 Uiso 1 1 calc R . .
H33B H 0.0064 0.5238 0.1127 0.026 Uiso 1 1 calc R . .
C34 C 0.00385(4) 0.69259(12) 0.12579(7) 0.0203(3) Uani 1 1 d . . .
H34A H -0.0270 0.6985 0.0949 0.024 Uiso 1 1 calc R . .
H34B H 0.0033 0.6878 0.1638 0.024 Uiso 1 1 calc R . .
C35 C 0.02983(4) 0.79469(11) 0.12473(6) 0.0144(2) Uani 1 1 d . . .
H35A H 0.0264 0.8017 0.0843 0.017 Uiso 1 1 calc R . .
C37 C -0.02971(4) 0.93408(12) 0.09732(7) 0.0173(3) Uani 1 1 d . . .
H37A H -0.0515 0.8965 0.1068 0.021 Uiso 1 1 calc R . .
H37B H -0.0357 0.9124 0.0574 0.021 Uiso 1 1 calc R . .
C38 C -0.03430(4) 1.05876(12) 0.10034(7) 0.0185(3) Uani 1 1 d . . .
H38A H -0.0642 1.0825 0.0716 0.022 Uiso 1 1 calc R . .
H38B H -0.0299 1.0804 0.1396 0.022 Uiso 1 1 calc R . .
C40 C 0.00129(5) 1.23247(12) 0.09250(7) 0.0216(3) Uani 1 1 d . . .
H40A H 0.0022 1.2553 0.1299 0.026 Uiso 1 1 calc R . .
H40B H -0.0253 1.2654 0.0604 0.026 Uiso 1 1 calc R . .
C41 C 0.04266(5) 1.27242(12) 0.08949(7) 0.0213(3) Uani 1 1 d . . .
H41A H 0.0417 1.2501 0.0520 0.026 Uiso 1 1 calc R . .
H41B H 0.0445 1.3540 0.0922 0.026 Uiso 1 1 calc R . .
C43 C 0.12358(5) 1.23995(12) 0.13719(7) 0.0190(3) Uani 1 1 d . . .
H43A H 0.1319 1.3190 0.1435 0.023 Uiso 1 1 calc R . .
H43B H 0.1212 1.2177 0.0989 0.023 Uiso 1 1 calc R . .
C44 C 0.15870(4) 1.17046(11) 0.18530(7) 0.0174(3) Uani 1 1 d . . .
H44A H 0.1873 1.1780 0.1842 0.021 Uiso 1 1 calc R . .
H44B H 0.1626 1.1963 0.2238 0.021 Uiso 1 1 calc R . .
C46 C 0.17010(4) 0.98010(11) 0.22533(6) 0.0133(2) Uani 1 1 d . . .
H46A H 0.1693 1.0110 0.2608 0.016 Uiso 1 1 calc R . .
C47 C 0.21869(4) 0.96519(12) 0.23945(7) 0.0178(3) Uani 1 1 d . . .
H47A H 0.2207 0.9424 0.2039 0.021 Uiso 1 1 calc R . .
H47B H 0.2345 1.0363 0.2529 0.021 Uiso 1 1 calc R . .
C48 C 0.24041(4) 0.87785(12) 0.28672(7) 0.0190(3) Uani 1 1 d . . .
H48A H 0.2374 0.8995 0.3218 0.023 Uiso 1 1 calc R . .
H48B H 0.2723 0.8733 0.2976 0.023 Uiso 1 1 calc R . .
C49 C 0.21900(4) 0.76486(12) 0.26556(7) 0.0178(3) Uani 1 1 d . . .
H49A H 0.2308 0.7321 0.2404 0.021 Uiso 1 1 calc R . .
H49B H 0.2273 0.7157 0.2996 0.021 Uiso 1 1 calc R . .
C50 C 0.16911(4) 0.76965(11) 0.23200(6) 0.0139(2) Uani 1 1 d . . .
C51 C 0.14396(4) 0.67328(11) 0.21729(6) 0.0156(3) Uani 1 1 d . . .
H51A H 0.1582 0.6042 0.2308 0.019 Uiso 1 1 calc R . .
C1S C 0.62995(5) -0.08437(13) 0.54264(7) 0.0235(3) Uani 1 1 d . . .
H1SA H 0.6512 -0.0957 0.5262 0.028 Uiso 1 1 calc R . .
Cl1S Cl 0.658886(13) -0.02694(3) 0.612909(19) 0.02711(8) Uani 1 1 d . . .
Cl2S Cl 0.588022(16) 0.00800(4) 0.49669(2) 0.04219(12) Uani 1 1 d . . .
Cl3S Cl 0.607032(12) -0.21312(3) 0.545787(18) 0.02565(8) Uani 1 1 d . . .
O1S O 0.0000 0.95747(13) 0.2500 0.0219(3) Uani 1 2 d S . .
O2S O 0.0000 0.2674(2) 0.2500 0.0749(8) Uani 1 2 d S . .


_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
Mn25 N2 2.2753(12) . ?
Mn25 N15 2.2872(13) . ?
Mn25 N12 2.3095(14) . ?
Mn25 N9 2.3572(13) . ?
Mn25 N18 2.3649(13) . ?
Mn25 Cl26 2.5523(4) . ?
Mn25 Cl27 2.5949(4) . ?
Mn52 N29 2.2627(11) . ?
Mn52 N39 2.3037(12) . ?
Mn52 N42 2.3374(12) . ?
Mn52 N45 2.3635(11) . ?
Mn52 N36 2.3761(12) . ?
Mn52 Cl53 2.5684(4) . ?
Mn52 Cl54 2.6141(4) . ?
N2 C3 1.3386(17) . ?
N2 C1 1.3396(17) . ?
N9 C10 1.4692(19) . ?
N9 C8 1.4702(19) . ?
N9 H9 0.89(2) . ?
N12 C13 1.466(2) . ?
N12 C11 1.467(2) . ?
N12 H12 0.88(2) . ?
N15 C16 1.465(2) . ?
N15 C14 1.471(2) . ?
N15 H15 0.89(2) . ?
N18 C19 1.464(2) . ?
N18 C17 1.4717(19) . ?
N18 H18 0.87(2) . ?
N29 C30 1.3381(17) . ?
N29 C28 1.3431(16) . ?
N36 C35 1.4726(18) . ?
N36 C37 1.4761(17) . ?
N36 H36 0.869(19) . ?
N39 C38 1.4695(19) . ?
N39 C40 1.4701(19) . ?
N39 H39 0.86(2) . ?
N42 C43 1.4639(18) . ?
N42 C41 1.4665(18) . ?
N42 H42 0.878(19) . ?
N45 C46 1.4652(17) . ?
N45 C44 1.4659(17) . ?
N45 H45 0.858(19) . ?
C1 C23 1.396(2) . ?
C1 C19 1.515(2) . ?
C3 C4 1.401(2) . ?
C3 C8 1.515(2) . ?
C4 C24 1.393(2) . ?
C4 C5 1.510(2) . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.525(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 1.0000 . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.517(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.525(2) . ?
C19 H19A 1.0000 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.387(2) . ?
C24 H24A 0.9500 . ?
C28 C50 1.3941(18) . ?
C28 C46 1.5166(18) . ?
C30 C31 1.3935(18) . ?
C30 C35 1.5211(18) . ?
C31 C51 1.3921(18) . ?
C31 C32 1.5127(19) . ?
C32 C33 1.529(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5267(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 1.0000 . ?
C37 C38 1.523(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.522(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.525(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 C47 1.5311(18) . ?
C46 H46A 1.0000 . ?
C47 C48 1.527(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.529(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.5138(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.3931(18) . ?
C51 H51A 0.9500 . ?
C1S Cl3S 1.7609(17) . ?
C1S Cl1S 1.7650(17) . ?
C1S Cl2S 1.7746(16) . ?
C1S H1SA 1.0000 . ?

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
N2 Mn25 N15 140.78(5) . . ?
N2 Mn25 N12 143.38(5) . . ?
N15 Mn25 N12 75.60(5) . . ?
N2 Mn25 N9 69.77(4) . . ?
N15 Mn25 N9 147.02(5) . . ?
N12 Mn25 N9 73.88(5) . . ?
N2 Mn25 N18 68.67(4) . . ?
N15 Mn25 N18 73.66(5) . . ?
N12 Mn25 N18 147.28(5) . . ?
N9 Mn25 N18 138.42(5) . . ?
N2 Mn25 Cl26 94.55(3) . . ?
N15 Mn25 Cl26 92.85(4) . . ?
N12 Mn25 Cl26 85.32(4) . . ?
N9 Mn25 Cl26 96.84(4) . . ?
N18 Mn25 Cl26 85.26(4) . . ?
N2 Mn25 Cl27 86.27(3) . . ?
N15 Mn25 Cl27 85.96(4) . . ?
N12 Mn25 Cl27 94.56(4) . . ?
N9 Mn25 Cl27 84.27(3) . . ?
N18 Mn25 Cl27 94.22(4) . . ?
Cl26 Mn25 Cl27 178.790(15) . . ?
N29 Mn52 N39 142.68(4) . . ?
N29 Mn52 N42 142.26(4) . . ?
N39 Mn52 N42 74.94(4) . . ?
N29 Mn52 N45 69.71(4) . . ?
N39 Mn52 N45 145.06(4) . . ?
N42 Mn52 N45 73.16(4) . . ?
N29 Mn52 N36 70.31(4) . . ?
N39 Mn52 N36 74.02(4) . . ?
N42 Mn52 N36 146.16(4) . . ?
N45 Mn52 N36 140.01(4) . . ?
N29 Mn52 Cl53 85.78(3) . . ?
N39 Mn52 Cl53 87.19(3) . . ?
N42 Mn52 Cl53 95.85(3) . . ?
N45 Mn52 Cl53 82.28(3) . . ?
N36 Mn52 Cl53 95.77(3) . . ?
N29 Mn52 Cl54 93.17(3) . . ?
N39 Mn52 Cl54 97.48(3) . . ?
N42 Mn52 Cl54 81.03(3) . . ?
N45 Mn52 Cl54 91.29(3) . . ?
N36 Mn52 Cl54 89.95(3) . . ?
Cl53 Mn52 Cl54 173.454(14) . . ?
C3 N2 C1 120.46(12) . . ?
C3 N2 Mn25 119.50(9) . . ?
C1 N2 Mn25 120.00(9) . . ?
C10 N9 C8 116.09(12) . . ?
C10 N9 Mn25 111.03(10) . . ?
C8 N9 Mn25 109.02(8) . . ?
C10 N9 H9 111.6(13) . . ?
C8 N9 H9 107.1(14) . . ?
Mn25 N9 H9 100.9(13) . . ?
C13 N12 C11 116.01(14) . . ?
C13 N12 Mn25 108.84(11) . . ?
C11 N12 Mn25 111.11(10) . . ?
C13 N12 H12 106.2(15) . . ?
C11 N12 H12 109.6(15) . . ?
Mn25 N12 H12 104.4(15) . . ?
C16 N15 C14 115.85(14) . . ?
C16 N15 Mn25 109.04(10) . . ?
C14 N15 Mn25 110.01(10) . . ?
C16 N15 H15 105.3(13) . . ?
C14 N15 H15 107.1(14) . . ?
Mn25 N15 H15 109.2(14) . . ?
C19 N18 C17 116.54(13) . . ?
C19 N18 Mn25 110.39(9) . . ?
C17 N18 Mn25 111.88(10) . . ?
C19 N18 H18 107.4(13) . . ?
C17 N18 H18 108.7(13) . . ?
Mn25 N18 H18 100.6(13) . . ?
C30 N29 C28 120.42(11) . . ?
C30 N29 Mn52 118.73(8) . . ?
C28 N29 Mn52 120.66(9) . . ?
C35 N36 C37 114.37(11) . . ?
C35 N36 Mn52 106.70(8) . . ?
C37 N36 Mn52 110.70(9) . . ?
C35 N36 H36 106.9(12) . . ?
C37 N36 H36 108.4(12) . . ?
Mn52 N36 H36 109.7(12) . . ?
C38 N39 C40 115.04(12) . . ?
C38 N39 Mn52 110.38(9) . . ?
C40 N39 Mn52 110.50(9) . . ?
C38 N39 H39 108.3(13) . . ?
C40 N39 H39 107.3(13) . . ?
Mn52 N39 H39 104.7(13) . . ?
C43 N42 C41 115.63(12) . . ?
C43 N42 Mn52 111.16(9) . . ?
C41 N42 Mn52 109.20(9) . . ?
C43 N42 H42 107.1(12) . . ?
C41 N42 H42 111.4(12) . . ?
Mn52 N42 H42 101.5(12) . . ?
C46 N45 C44 115.81(11) . . ?
C46 N45 Mn52 111.59(8) . . ?
C44 N45 Mn52 112.22(8) . . ?
C46 N45 H45 110.0(12) . . ?
C44 N45 H45 110.4(12) . . ?
Mn52 N45 H45 94.9(11) . . ?
N2 C1 C23 122.00(13) . . ?
N2 C1 C19 115.39(13) . . ?
C23 C1 C19 122.61(13) . . ?
N2 C3 C4 121.79(14) . . ?
N2 C3 C8 114.99(12) . . ?
C4 C3 C8 123.22(13) . . ?
C24 C4 C3 116.88(14) . . ?
C24 C4 C5 121.83(14) . . ?
C3 C4 C5 121.29(15) . . ?
C4 C5 C6 112.88(14) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 111.37(14) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 109.94(13) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N9 C8 C3 107.99(11) . . ?
N9 C8 C7 115.95(12) . . ?
C3 C8 C7 110.40(13) . . ?
N9 C8 H8A 107.4 . . ?
C3 C8 H8A 107.4 . . ?
C7 C8 H8A 107.4 . . ?
N9 C10 C11 108.74(13) . . ?
N9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N12 C11 C10 108.37(13) . . ?
N12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N12 C13 C14 107.55(14) . . ?
N12 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
N12 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N15 C14 C13 109.18(14) . . ?
N15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N15 C16 C17 108.32(13) . . ?
N15 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
N15 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N18 C17 C16 109.11(13) . . ?
N18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
N18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N18 C19 C1 107.66(11) . . ?
N18 C19 C20 116.43(13) . . ?
C1 C19 C20 110.23(14) . . ?
N18 C19 H19A 107.4 . . ?
C1 C19 H19A 107.4 . . ?
C20 C19 H19A 107.4 . . ?
C21 C20 C19 109.80(14) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 111.54(14) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 112.96(15) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C1 117.05(14) . . ?
C24 C23 C22 121.21(15) . . ?
C1 C23 C22 121.64(15) . . ?
C23 C24 C4 121.79(14) . . ?
C23 C24 H24A 119.1 . . ?
C4 C24 H24A 119.1 . . ?
N29 C28 C50 121.67(12) . . ?
N29 C28 C46 115.61(11) . . ?
C50 C28 C46 122.71(11) . . ?
N29 C30 C31 121.98(12) . . ?
N29 C30 C35 115.25(11) . . ?
C31 C30 C35 122.73(12) . . ?
C51 C31 C30 117.28(12) . . ?
C51 C31 C32 121.09(12) . . ?
C30 C31 C32 121.63(12) . . ?
C31 C32 C33 112.39(12) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 110.36(12) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 110.06(11) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
N36 C35 C30 108.53(11) . . ?
N36 C35 C34 115.92(11) . . ?
C30 C35 C34 110.80(11) . . ?
N36 C35 H35A 107.1 . . ?
C30 C35 H35A 107.1 . . ?
C34 C35 H35A 107.1 . . ?
N36 C37 C38 109.59(11) . . ?
N36 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N36 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N39 C38 C37 108.09(11) . . ?
N39 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
N39 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N39 C40 C41 108.66(12) . . ?
N39 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
N39 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
N42 C41 C40 108.31(12) . . ?
N42 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
N42 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
N42 C43 C44 108.72(12) . . ?
N42 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
N42 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N45 C44 C43 108.97(11) . . ?
N45 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
N45 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N45 C46 C28 108.06(10) . . ?
N45 C46 C47 115.34(11) . . ?
C28 C46 C47 110.44(11) . . ?
N45 C46 H46A 107.6 . . ?
C28 C46 H46A 107.6 . . ?
C47 C46 H46A 107.6 . . ?
C48 C47 C46 110.41(11) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 110.85(12) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 113.40(11) . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C28 117.41(12) . . ?
C51 C50 C49 120.81(12) . . ?
C28 C50 C49 121.72(12) . . ?
C31 C51 C50 121.20(12) . . ?
C31 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
Cl3S C1S Cl1S 110.65(9) . . ?
Cl3S C1S Cl2S 110.57(9) . . ?
Cl1S C1S Cl2S 109.92(9) . . ?
Cl3S C1S H1SA 108.5 . . ?
Cl1S C1S H1SA 108.5 . . ?
Cl2S C1S H1SA 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N15 Mn25 N2 C3 178.07(10) . . . . ?
N12 Mn25 N2 C3 -10.35(15) . . . . ?
N9 Mn25 N2 C3 -17.71(10) . . . . ?
N18 Mn25 N2 C3 161.03(12) . . . . ?
Cl26 Mn25 N2 C3 77.92(10) . . . . ?
Cl27 Mn25 N2 C3 -102.97(10) . . . . ?
N15 Mn25 N2 C1 -4.30(15) . . . . ?
N12 Mn25 N2 C1 167.28(10) . . . . ?
N9 Mn25 N2 C1 159.92(12) . . . . ?
N18 Mn25 N2 C1 -21.35(10) . . . . ?
Cl26 Mn25 N2 C1 -104.46(10) . . . . ?
Cl27 Mn25 N2 C1 74.66(10) . . . . ?
N2 Mn25 N9 C10 163.60(12) . . . . ?
N15 Mn25 N9 C10 -34.81(15) . . . . ?
N12 Mn25 N9 C10 -11.83(10) . . . . ?
N18 Mn25 N9 C10 161.83(10) . . . . ?
Cl26 Mn25 N9 C10 71.26(10) . . . . ?
Cl27 Mn25 N9 C10 -108.27(10) . . . . ?
N2 Mn25 N9 C8 34.49(9) . . . . ?
N15 Mn25 N9 C8 -163.93(10) . . . . ?
N12 Mn25 N9 C8 -140.95(11) . . . . ?
N18 Mn25 N9 C8 32.71(13) . . . . ?
Cl26 Mn25 N9 C8 -57.86(10) . . . . ?
Cl27 Mn25 N9 C8 122.62(10) . . . . ?
N2 Mn25 N12 C13 -155.39(10) . . . . ?
N15 Mn25 N12 C13 19.13(11) . . . . ?
N9 Mn25 N12 C13 -148.20(12) . . . . ?
N18 Mn25 N12 C13 39.59(16) . . . . ?
Cl26 Mn25 N12 C13 113.29(11) . . . . ?
Cl27 Mn25 N12 C13 -65.51(11) . . . . ?
N2 Mn25 N12 C11 -26.45(15) . . . . ?
N15 Mn25 N12 C11 148.06(12) . . . . ?
N9 Mn25 N12 C11 -19.26(11) . . . . ?
N18 Mn25 N12 C11 168.53(10) . . . . ?
Cl26 Mn25 N12 C11 -117.78(11) . . . . ?
Cl27 Mn25 N12 C11 63.43(11) . . . . ?
N2 Mn25 N15 C16 -44.53(14) . . . . ?
N12 Mn25 N15 C16 140.64(12) . . . . ?
N9 Mn25 N15 C16 163.42(10) . . . . ?
N18 Mn25 N15 C16 -28.00(11) . . . . ?
Cl26 Mn25 N15 C16 56.22(11) . . . . ?
Cl27 Mn25 N15 C16 -123.60(11) . . . . ?
N2 Mn25 N15 C14 -172.60(10) . . . . ?
N12 Mn25 N15 C14 12.57(11) . . . . ?
N9 Mn25 N15 C14 35.35(16) . . . . ?
N18 Mn25 N15 C14 -156.07(12) . . . . ?
Cl26 Mn25 N15 C14 -71.85(11) . . . . ?
Cl27 Mn25 N15 C14 108.33(11) . . . . ?
N2 Mn25 N18 C19 35.47(9) . . . . ?
N15 Mn25 N18 C19 -133.39(11) . . . . ?
N12 Mn25 N18 C19 -154.06(10) . . . . ?
N9 Mn25 N18 C19 37.26(13) . . . . ?
Cl26 Mn25 N18 C19 132.23(10) . . . . ?
Cl27 Mn25 N18 C19 -48.86(10) . . . . ?
N2 Mn25 N18 C17 166.99(12) . . . . ?
N15 Mn25 N18 C17 -1.87(11) . . . . ?
N12 Mn25 N18 C17 -22.53(16) . . . . ?
N9 Mn25 N18 C17 168.79(10) . . . . ?
Cl26 Mn25 N18 C17 -96.24(11) . . . . ?
Cl27 Mn25 N18 C17 82.66(11) . . . . ?
N39 Mn52 N29 C30 2.87(14) . . . . ?
N42 Mn52 N29 C30 -171.00(9) . . . . ?
N45 Mn52 N29 C30 -160.20(11) . . . . ?
N36 Mn52 N29 C30 20.78(10) . . . . ?
Cl53 Mn52 N29 C30 -76.88(10) . . . . ?
Cl54 Mn52 N29 C30 109.59(10) . . . . ?
N39 Mn52 N29 C28 177.86(9) . . . . ?
N42 Mn52 N29 C28 4.00(14) . . . . ?
N45 Mn52 N29 C28 14.79(10) . . . . ?
N36 Mn52 N29 C28 -164.22(11) . . . . ?
Cl53 Mn52 N29 C28 98.11(10) . . . . ?
Cl54 Mn52 N29 C28 -75.42(10) . . . . ?
N29 Mn52 N36 C35 -36.43(8) . . . . ?
N39 Mn52 N36 C35 132.39(9) . . . . ?
N42 Mn52 N36 C35 156.54(9) . . . . ?
N45 Mn52 N36 C35 -37.86(12) . . . . ?
Cl53 Mn52 N36 C35 46.99(8) . . . . ?
Cl54 Mn52 N36 C35 -129.81(8) . . . . ?
N29 Mn52 N36 C37 -161.45(10) . . . . ?
N39 Mn52 N36 C37 7.37(9) . . . . ?
N42 Mn52 N36 C37 31.52(14) . . . . ?
N45 Mn52 N36 C37 -162.88(9) . . . . ?
Cl53 Mn52 N36 C37 -78.03(9) . . . . ?
Cl54 Mn52 N36 C37 105.17(9) . . . . ?
N29 Mn52 N39 C38 40.81(13) . . . . ?
N42 Mn52 N39 C38 -143.07(10) . . . . ?
N45 Mn52 N39 C38 -167.68(9) . . . . ?
N36 Mn52 N39 C38 23.28(9) . . . . ?
Cl53 Mn52 N39 C38 120.10(9) . . . . ?
Cl54 Mn52 N39 C38 -64.51(9) . . . . ?
N29 Mn52 N39 C40 169.21(9) . . . . ?
N42 Mn52 N39 C40 -14.68(10) . . . . ?
N45 Mn52 N39 C40 -39.28(14) . . . . ?
N36 Mn52 N39 C40 151.68(11) . . . . ?
Cl53 Mn52 N39 C40 -111.50(10) . . . . ?
Cl54 Mn52 N39 C40 63.89(10) . . . . ?
N29 Mn52 N42 C43 30.40(14) . . . . ?
N39 Mn52 N42 C43 -145.76(11) . . . . ?
N45 Mn52 N42 C43 19.82(10) . . . . ?
N36 Mn52 N42 C43 -169.80(9) . . . . ?
Cl53 Mn52 N42 C43 -60.27(10) . . . . ?
Cl54 Mn52 N42 C43 113.93(10) . . . . ?
N29 Mn52 N42 C41 159.15(9) . . . . ?
N39 Mn52 N42 C41 -17.00(10) . . . . ?
N45 Mn52 N42 C41 148.57(11) . . . . ?
N36 Mn52 N42 C41 -41.04(14) . . . . ?
Cl53 Mn52 N42 C41 68.49(10) . . . . ?
Cl54 Mn52 N42 C41 -117.31(10) . . . . ?
N29 Mn52 N45 C46 -30.53(9) . . . . ?
N39 Mn52 N45 C46 167.43(9) . . . . ?
N42 Mn52 N45 C46 142.60(10) . . . . ?
N36 Mn52 N45 C46 -29.09(12) . . . . ?
Cl53 Mn52 N45 C46 -118.87(9) . . . . ?
Cl54 Mn52 N45 C46 62.37(9) . . . . ?
N29 Mn52 N45 C44 -162.39(11) . . . . ?
N39 Mn52 N45 C44 35.57(14) . . . . ?
N42 Mn52 N45 C44 10.73(9) . . . . ?
N36 Mn52 N45 C44 -160.95(9) . . . . ?
Cl53 Mn52 N45 C44 109.27(9) . . . . ?
Cl54 Mn52 N45 C44 -69.49(9) . . . . ?
C3 N2 C1 C23 1.1(2) . . . . ?
Mn25 N2 C1 C23 -176.54(11) . . . . ?
C3 N2 C1 C19 -178.83(13) . . . . ?
Mn25 N2 C1 C19 3.56(16) . . . . ?
C1 N2 C3 C4 -0.4(2) . . . . ?
Mn25 N2 C3 C4 177.22(11) . . . . ?
C1 N2 C3 C8 179.85(12) . . . . ?
Mn25 N2 C3 C8 -2.54(16) . . . . ?
N2 C3 C4 C24 -1.1(2) . . . . ?
C8 C3 C4 C24 178.64(14) . . . . ?
N2 C3 C4 C5 178.25(14) . . . . ?
C8 C3 C4 C5 -2.0(2) . . . . ?
C24 C4 C5 C6 168.90(15) . . . . ?
C3 C4 C5 C6 -10.4(2) . . . . ?
C4 C5 C6 C7 43.18(19) . . . . ?
C5 C6 C7 C8 -64.98(18) . . . . ?
C10 N9 C8 C3 -173.04(13) . . . . ?
Mn25 N9 C8 C3 -46.77(13) . . . . ?
C10 N9 C8 C7 62.52(19) . . . . ?
Mn25 N9 C8 C7 -171.21(11) . . . . ?
N2 C3 C8 N9 33.62(17) . . . . ?
C4 C3 C8 N9 -146.14(14) . . . . ?
N2 C3 C8 C7 161.32(13) . . . . ?
C4 C3 C8 C7 -18.4(2) . . . . ?
C6 C7 C8 N9 173.55(14) . . . . ?
C6 C7 C8 C3 50.36(18) . . . . ?
C8 N9 C10 C11 165.25(14) . . . . ?
Mn25 N9 C10 C11 40.01(16) . . . . ?
C13 N12 C11 C10 171.97(14) . . . . ?
Mn25 N12 C11 C10 46.97(15) . . . . ?
N9 C10 C11 N12 -58.13(18) . . . . ?
C11 N12 C13 C14 -173.31(14) . . . . ?
Mn25 N12 C13 C14 -47.16(15) . . . . ?
C16 N15 C14 C13 -166.28(14) . . . . ?
Mn25 N15 C14 C13 -42.07(16) . . . . ?
N12 C13 C14 N15 60.57(17) . . . . ?
C14 N15 C16 C17 179.17(13) . . . . ?
Mn25 N15 C16 C17 54.46(14) . . . . ?
C19 N18 C17 C16 158.73(13) . . . . ?
Mn25 N18 C17 C16 30.39(16) . . . . ?
N15 C16 C17 N18 -56.53(17) . . . . ?
C17 N18 C19 C1 -174.01(13) . . . . ?
Mn25 N18 C19 C1 -44.96(13) . . . . ?
C17 N18 C19 C20 61.69(19) . . . . ?
Mn25 N18 C19 C20 -169.25(11) . . . . ?
N2 C1 C19 N18 28.25(17) . . . . ?
C23 C1 C19 N18 -151.65(14) . . . . ?
N2 C1 C19 C20 156.21(13) . . . . ?
C23 C1 C19 C20 -23.7(2) . . . . ?
N18 C19 C20 C21 175.76(14) . . . . ?
C1 C19 C20 C21 52.79(18) . . . . ?
C19 C20 C21 C22 -64.25(19) . . . . ?
C20 C21 C22 C23 42.1(2) . . . . ?
N2 C1 C23 C24 -0.2(2) . . . . ?
C19 C1 C23 C24 179.71(14) . . . . ?
N2 C1 C23 C22 -176.70(14) . . . . ?
C19 C1 C23 C22 3.2(2) . . . . ?
C21 C22 C23 C24 171.46(15) . . . . ?
C21 C22 C23 C1 -12.2(2) . . . . ?
C1 C23 C24 C4 -1.4(2) . . . . ?
C22 C23 C24 C4 175.16(15) . . . . ?
C3 C4 C24 C23 2.0(2) . . . . ?
C5 C4 C24 C23 -177.36(15) . . . . ?
C30 N29 C28 C50 -1.2(2) . . . . ?
Mn52 N29 C28 C50 -176.12(10) . . . . ?
C30 N29 C28 C46 178.17(12) . . . . ?
Mn52 N29 C28 C46 3.26(16) . . . . ?
C28 N29 C30 C31 2.2(2) . . . . ?
Mn52 N29 C30 C31 177.19(10) . . . . ?
C28 N29 C30 C35 -175.69(12) . . . . ?
Mn52 N29 C30 C35 -0.68(16) . . . . ?
N29 C30 C31 C51 -1.3(2) . . . . ?
C35 C30 C31 C51 176.46(13) . . . . ?
N29 C30 C31 C32 178.57(13) . . . . ?
C35 C30 C31 C32 -3.7(2) . . . . ?
C51 C31 C32 C33 -163.36(14) . . . . ?
C30 C31 C32 C33 16.8(2) . . . . ?
C31 C32 C33 C34 -46.76(18) . . . . ?
C32 C33 C34 C35 65.30(17) . . . . ?
C37 N36 C35 C30 170.66(11) . . . . ?
Mn52 N36 C35 C30 47.90(12) . . . . ?
C37 N36 C35 C34 -63.94(16) . . . . ?
Mn52 N36 C35 C34 173.31(10) . . . . ?
N29 C30 C35 N36 -33.29(16) . . . . ?
C31 C30 C35 N36 148.85(13) . . . . ?
N29 C30 C35 C34 -161.64(12) . . . . ?
C31 C30 C35 C34 20.50(19) . . . . ?
C33 C34 C35 N36 -174.41(12) . . . . ?
C33 C34 C35 C30 -50.18(16) . . . . ?
C35 N36 C37 C38 -156.50(12) . . . . ?
Mn52 N36 C37 C38 -35.94(14) . . . . ?
C40 N39 C38 C37 -176.22(12) . . . . ?
Mn52 N39 C38 C37 -50.34(13) . . . . ?
N36 C37 C38 N39 57.82(15) . . . . ?
C38 N39 C40 C41 169.43(12) . . . . ?
Mn52 N39 C40 C41 43.61(14) . . . . ?
C43 N42 C41 C40 171.62(12) . . . . ?
Mn52 N42 C41 C40 45.38(14) . . . . ?
N39 C40 C41 N42 -60.31(16) . . . . ?
C41 N42 C43 C44 -172.09(12) . . . . ?
Mn52 N42 C43 C44 -46.86(14) . . . . ?
C46 N45 C44 C43 -168.15(12) . . . . ?
Mn52 N45 C44 C43 -38.44(14) . . . . ?
N42 C43 C44 N45 56.84(16) . . . . ?
C44 N45 C46 C28 171.41(11) . . . . ?
Mn52 N45 C46 C28 41.39(12) . . . . ?
C44 N45 C46 C47 -64.48(16) . . . . ?
Mn52 N45 C46 C47 165.50(9) . . . . ?
N29 C28 C46 N45 -30.07(16) . . . . ?
C50 C28 C46 N45 149.31(13) . . . . ?
N29 C28 C46 C47 -157.08(12) . . . . ?
C50 C28 C46 C47 22.30(18) . . . . ?
N45 C46 C47 C48 -174.59(12) . . . . ?
C28 C46 C47 C48 -51.74(16) . . . . ?
C46 C47 C48 C49 63.56(16) . . . . ?
C47 C48 C49 C50 -42.40(17) . . . . ?
N29 C28 C50 C51 -0.6(2) . . . . ?
C46 C28 C50 C51 -179.95(13) . . . . ?
N29 C28 C50 C49 176.61(13) . . . . ?
C46 C28 C50 C49 -2.7(2) . . . . ?
C48 C49 C50 C51 -170.15(13) . . . . ?
C48 C49 C50 C28 12.7(2) . . . . ?
C30 C31 C51 C50 -0.6(2) . . . . ?
C32 C31 C51 C50 179.56(14) . . . . ?
C28 C50 C51 C31 1.5(2) . . . . ?
C49 C50 C51 C31 -175.74(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.94
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.103
