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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1469362'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_compound_3          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.914 Note
RESPONSE:  Crystals were poorly diffracting. Other attempts of crystallization were done, but no single crystals of better quality were obtained.
;
# Added during the CSD deposition process: Friday 18 March 2016 09:39 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Mn2 N6 O13, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H36 Mn2 N8 O13'
_chemical_formula_weight         946.65

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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 '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                   24.3681(19)
_cell_length_b                   13.7810(11)
_cell_length_c                   16.1592(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.004(3)
_cell_angle_gamma                90.00
_cell_volume                     4156.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.70

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29302
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         24.70
_reflns_number_total             3234
_reflns_number_gt                2923
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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 > 2σ(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)+(0.0438P)²+9.3841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3234
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.075711(19) 0.14102(2) 0.27948(3) 0.01290(13) Uani 1 1 d . . .
O1 O 0.0000 0.08070(15) 0.2500 0.0165(5) Uani 1 2 d S . .
O2 O 0.08818(9) 0.24619(11) 0.37302(14) 0.0168(4) Uani 1 1 d . . .
O3 O 0.01034(9) 0.23975(11) 0.14258(15) 0.0174(4) Uani 1 1 d . . .
O4 O 0.15570(10) 0.06126(11) 0.43542(15) 0.0220(4) Uani 1 1 d . . .
O5 O 0.23941(11) -0.03869(13) 0.55324(17) 0.0292(5) Uani 1 1 d . . .
O6 O 0.19500(12) -0.04791(14) 0.38688(17) 0.0320(5) Uani 1 1 d . . .
O7 O 0.05025(11) 0.44701(13) 0.65721(16) 0.0271(4) Uani 1 1 d . . .
N1 N 0.07798(11) 0.04329(13) 0.18624(17) 0.0147(4) Uani 1 1 d . . .
N2 N 0.16005(11) 0.19332(13) 0.29113(17) 0.0144(4) Uani 1 1 d . . .
N4 N 0.19753(11) -0.00990(14) 0.45853(19) 0.0193(5) Uani 1 1 d . . .
C1 C 0.04967(13) 0.27456(15) 0.3973(2) 0.0148(5) Uani 1 1 d . . .
C2 C 0.08017(14) 0.35336(15) 0.4793(2) 0.0159(5) Uani 1 1 d . . .
C3 C 0.05167(14) 0.36857(16) 0.5306(2) 0.0187(5) Uani 1 1 d . . .
H3 H 0.0138 0.3307 0.5126 0.022 Uiso 1 1 calc R . .
C4 C 0.08014(14) 0.44046(16) 0.6086(2) 0.0200(5) Uani 1 1 d . . .
C5 C 0.13464(15) 0.49990(18) 0.6331(2) 0.0266(6) Uani 1 1 d . . .
H5 H 0.1530 0.5488 0.6844 0.032 Uiso 1 1 calc R . .
C6 C 0.16165(15) 0.48568(18) 0.5799(3) 0.0279(6) Uani 1 1 d . . .
H6 H 0.1976 0.5263 0.5950 0.033 Uiso 1 1 calc R . .
C7 C 0.13592(14) 0.41215(16) 0.5051(2) 0.0209(6) Uani 1 1 d . . .
H7 H 0.1556 0.4019 0.4720 0.025 Uiso 1 1 calc R . .
C8 C 0.20068(14) 0.26980(16) 0.3500(2) 0.0177(5) Uani 1 1 d . . .
H8 H 0.1946 0.2989 0.3955 0.021 Uiso 1 1 calc R . .
C9 C 0.25148(14) 0.30722(17) 0.3458(2) 0.0216(6) Uani 1 1 d . . .
H9 H 0.2794 0.3602 0.3881 0.026 Uiso 1 1 calc R . .
C10 C 0.25993(15) 0.26399(17) 0.2771(2) 0.0233(6) Uani 1 1 d . . .
H10 H 0.2931 0.2885 0.2717 0.028 Uiso 1 1 calc R . .
C11 C 0.21881(14) 0.18428(17) 0.2167(2) 0.0206(6) Uani 1 1 d . . .
H11 H 0.2242 0.1544 0.1707 0.025 Uiso 1 1 calc R . .
C12 C 0.16939(13) 0.14925(16) 0.2256(2) 0.0159(5) Uani 1 1 d . . .
C13 C 0.12524(13) 0.06275(16) 0.1700(2) 0.0153(5) Uani 1 1 d . . .
C14 C 0.13108(14) 0.00227(17) 0.1079(2) 0.0191(5) Uani 1 1 d . . .
H14 H 0.1626 0.0170 0.0957 0.023 Uiso 1 1 calc R . .
C15 C 0.08932(14) -0.08070(17) 0.0641(2) 0.0204(5) Uani 1 1 d . . .
H15 H 0.0924 -0.1221 0.0218 0.024 Uiso 1 1 calc R . .
C16 C 0.04294(14) -0.10177(16) 0.0835(2) 0.0203(5) Uani 1 1 d . . .
H16 H 0.0154 -0.1580 0.0561 0.024 Uiso 1 1 calc R . .
C17 C 0.03839(13) -0.03741(16) 0.1445(2) 0.0170(5) Uani 1 1 d . . .
H17 H 0.0068 -0.0507 0.1568 0.020 Uiso 1 1 calc R . .
C18 C 0.08004(17) 0.5190(2) 0.7404(3) 0.0338(7) Uani 1 1 d . . .
H18A H 0.0553 0.5174 0.7684 0.051 Uiso 1 1 calc R . .
H18B H 0.0748 0.5820 0.7108 0.051 Uiso 1 1 calc R . .
H18C H 0.1299 0.5056 0.7976 0.051 Uiso 1 1 calc R . .
N1W N 0.4136(2) 0.2875(3) 0.0580(4) 0.0854(13) Uani 1 1 d . . .
C2W C 0.3904(2) 0.2588(2) 0.0951(3) 0.0512(9) Uani 1 1 d . . .
C1W C 0.3592(3) 0.2242(3) 0.1412(4) 0.0672(13) Uani 1 1 d . . .
H1W H 0.3257 0.1731 0.0969 0.101 Uiso 1 1 calc R . .
H2W H 0.3348 0.2766 0.1447 0.101 Uiso 1 1 calc R . .
H3W H 0.3964 0.1998 0.2127 0.101 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.7866(10) . ?
Mn1 O2 1.9716(16) . ?
Mn1 N1 2.0478(19) . ?
Mn1 N2 2.0692(18) . ?
Mn1 O3 2.1799(17) . ?
Mn1 O4 2.2456(19) . ?
Mn1 Mn1 3.1628(7) 2 ?
O1 Mn1 1.7866(10) 2 ?
O2 C1 1.288(3) . ?
O3 C1 1.254(3) 2 ?
O4 N4 1.285(3) . ?
O5 N4 1.238(3) . ?
O6 N4 1.236(3) . ?
O7 C4 1.375(3) . ?
O7 C18 1.437(3) . ?
N1 C17 1.336(3) . ?
N1 C13 1.362(3) . ?
N2 C8 1.336(3) . ?
N2 C12 1.361(3) . ?
C1 O3 1.254(3) 2 ?
C1 C2 1.491(3) . ?
C2 C7 1.396(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.464(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1W C2W 1.128(5) . ?
C2W C1W 1.445(5) . ?
C1W H1W 0.9600 . ?
C1W H2W 0.9600 . ?
C1W H3W 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 99.80(6) . . ?
O1 Mn1 N1 90.54(7) . . ?
O2 Mn1 N1 169.65(7) . . ?
O1 Mn1 N2 168.94(7) . . ?
O2 Mn1 N2 91.13(7) . . ?
N1 Mn1 N2 78.53(7) . . ?
O1 Mn1 O3 93.68(6) . . ?
O2 Mn1 O3 88.35(7) . . ?
N1 Mn1 O3 90.67(7) . . ?
N2 Mn1 O3 84.84(7) . . ?
O1 Mn1 O4 94.25(6) . . ?
O2 Mn1 O4 84.53(7) . . ?
N1 Mn1 O4 95.12(7) . . ?
N2 Mn1 O4 88.48(7) . . ?
O3 Mn1 O4 170.14(6) . . ?
O1 Mn1 Mn1 27.73(6) . 2 ?
O2 Mn1 Mn1 78.81(5) . 2 ?
N1 Mn1 Mn1 110.88(6) . 2 ?
N2 Mn1 Mn1 157.77(5) . 2 ?
O3 Mn1 Mn1 75.19(4) . 2 ?
O4 Mn1 Mn1 109.94(4) . 2 ?
Mn1 O1 Mn1 124.54(12) . 2 ?
C1 O2 Mn1 132.29(15) . . ?
C1 O3 Mn1 127.59(14) 2 . ?
N4 O4 Mn1 130.84(15) . . ?
C4 O7 C18 116.4(2) . . ?
C17 N1 C13 119.45(19) . . ?
C17 N1 Mn1 124.53(14) . . ?
C13 N1 Mn1 115.98(15) . . ?
C8 N2 C12 119.23(18) . . ?
C8 N2 Mn1 125.27(14) . . ?
C12 N2 Mn1 115.26(15) . . ?
O6 N4 O5 121.8(2) . . ?
O6 N4 O4 119.9(2) . . ?
O5 N4 O4 118.25(19) . . ?
O3 C1 O2 124.4(2) 2 . ?
O3 C1 C2 119.03(19) 2 . ?
O2 C1 C2 116.6(2) . . ?
C7 C2 C3 119.7(2) . . ?
C7 C2 C1 121.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
O7 C4 C5 124.2(2) . . ?
O7 C4 C3 115.2(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
N2 C8 C9 122.4(2) . . ?
N2 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 121.0(2) . . ?
N2 C12 C13 114.62(19) . . ?
C11 C12 C13 124.3(2) . . ?
N1 C13 C14 121.1(2) . . ?
N1 C13 C12 114.9(2) . . ?
C14 C13 C12 124.0(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N1 C17 C16 122.1(2) . . ?
N1 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1W C2W C1W 178.4(4) . . ?
C2W C1W H1W 109.5 . . ?
C2W C1W H2W 109.5 . . ?
H1W C1W H2W 109.5 . . ?
C2W C1W H3W 109.5 . . ?
H1W C1W H3W 109.5 . . ?
H2W C1W H3W 109.5 . . ?




_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        24.70
_diffrn_measured_fraction_theta_full 0.914
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1469363'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H32 Mn2 N5 O11), 2(N O3), C2 H3 N, H2 O'
_chemical_formula_sum            'C74 H69 Mn4 N13 O29'
_chemical_formula_weight         1824.18

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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8493(9)
_cell_length_b                   14.2702(14)
_cell_length_c                   15.7977(16)
_cell_angle_alpha                114.076(4)
_cell_angle_beta                 97.913(4)
_cell_angle_gamma                94.134(4)
_cell_volume                     1987.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.42

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36330
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.52
_reflns_number_total             8150
_reflns_number_gt                6321
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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 > 2σ(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)+(0.0949P)²+12.7747P] 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         8150
_refine_ls_number_parameters     556
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.2440
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.167
_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
N6 N -0.0061(17) 0.8501(11) 0.1137(10) 0.147(6) Uani 1 1 d DU . .
O12 O 0.0447(18) 0.9292(11) 0.1070(10) 0.182(6) Uani 1 1 d DU . .
O13 O 0.0424(13) 0.8382(9) 0.1809(9) 0.137(4) Uani 1 1 d DU . .
O14 O -0.0990(13) 0.7887(10) 0.0538(11) 0.158(6) Uani 1 1 d DU . .
C1W C 0.398(3) 0.903(3) 0.1499(18) 0.163(18) Uani 0.50 1 d PD A 1
C2W C 0.521(3) 0.969(2) 0.218(3) 0.23(3) Uani 0.50 1 d PD A 1
N1W N 0.6044(14) 1.0233(10) 0.2843(9) 0.123(4) Uani 0.50 1 d PD A 1
O2W O 0.6044(14) 1.0233(10) 0.2843(9) 0.123(4) Uani 0.50 1 d P B 2
N5 N 0.6126(8) 0.7261(6) 0.2478(5) 0.0564(18) Uani 1 1 d U . .
O7 O 0.4870(6) 0.7016(5) 0.2181(4) 0.0522(13) Uani 1 1 d U . .
O8 O 0.6795(7) 0.6836(5) 0.2895(5) 0.0639(17) Uani 1 1 d U . .
O9 O 0.6830(8) 0.7877(6) 0.2239(5) 0.078(2) Uani 1 1 d U . .
Mn1 Mn 0.14051(9) 0.73860(7) 0.36822(6) 0.0210(2) Uani 1 1 d . . .
Mn2 Mn 0.32262(9) 0.59414(7) 0.23440(6) 0.0246(2) Uani 1 1 d U . .
O1 O 0.2278(4) 0.7010(3) 0.2702(3) 0.0244(9) Uani 1 1 d . . .
O2 O 0.0492(4) 0.5998(3) 0.3451(3) 0.0267(9) Uani 1 1 d . . .
O3 O 0.1541(4) 0.4880(3) 0.2382(3) 0.0259(9) Uani 1 1 d . . .
O4 O 0.3109(4) 0.7215(3) 0.4625(3) 0.0277(9) Uani 1 1 d . . .
O5 O 0.4197(5) 0.6103(4) 0.3578(3) 0.0320(10) Uani 1 1 d . . .
O6 O -0.0377(5) 0.7667(4) 0.2890(3) 0.0407(12) Uani 1 1 d D . .
H6A H -0.013(6) 0.785(5) 0.241(3) 0.049 Uiso 1 1 d D . .
H6B H -0.134(2) 0.743(6) 0.280(4) 0.049 Uiso 1 1 d D . .
C1 C 0.0661(6) 0.5085(4) 0.2907(4) 0.0211(11) Uani 1 1 d . . .
C2 C -0.0238(6) 0.4211(5) 0.2932(4) 0.0237(12) Uani 1 1 d . . .
C3 C -0.0346(7) 0.3226(5) 0.2220(5) 0.0319(14) Uani 1 1 d . . .
H3 H 0.0108 0.3119 0.1716 0.038 Uiso 1 1 calc R . .
C4 C -0.1127(8) 0.2392(6) 0.2251(6) 0.0435(17) Uani 1 1 d . . .
C5 C -0.1768(8) 0.2548(6) 0.3003(6) 0.0467(19) Uani 1 1 d . . .
H5 H -0.2267 0.1988 0.3034 0.056 Uiso 1 1 calc R . .
C6 C -0.1680(8) 0.3548(6) 0.3730(6) 0.0460(18) Uani 1 1 d . . .
H6 H -0.2134 0.3652 0.4233 0.055 Uiso 1 1 calc R . .
C7 C -0.0919(7) 0.4369(5) 0.3689(5) 0.0301(13) Uani 1 1 d . . .
H7 H -0.0856 0.5032 0.4166 0.036 Uiso 1 1 calc R . .
C8 C 0.4041(6) 0.6659(4) 0.4404(4) 0.0223(12) Uani 1 1 d . . .
C9 C 0.5085(6) 0.6659(5) 0.5193(4) 0.0221(12) Uani 1 1 d . . .
C10 C 0.5050(6) 0.7348(5) 0.6108(4) 0.0287(13) Uani 1 1 d . . .
H10 H 0.4413 0.7816 0.6223 0.034 Uiso 1 1 calc R . .
C11 C 0.5973(8) 0.7338(6) 0.6856(5) 0.0383(16) Uani 1 1 d . . .
C12 C 0.6891(8) 0.6641(6) 0.6688(5) 0.0438(18) Uani 1 1 d . . .
H12 H 0.7499 0.6634 0.7190 0.053 Uiso 1 1 calc R . .
C13 C 0.6926(7) 0.5939(5) 0.5770(5) 0.0330(14) Uani 1 1 d . . .
H13 H 0.7546 0.5460 0.5659 0.040 Uiso 1 1 calc R . .
C14 C 0.6025(7) 0.5961(5) 0.5019(5) 0.0300(13) Uani 1 1 d . . .
H14 H 0.6056 0.5507 0.4403 0.036 Uiso 1 1 calc R . .
N1 N 0.2335(6) 0.8917(4) 0.4194(4) 0.0356(13) Uani 1 1 d . . .
C15 C 0.3233(9) 0.9288(6) 0.3800(6) 0.0492(19) Uani 1 1 d . . .
H15 H 0.3442 0.8851 0.3224 0.059 Uiso 1 1 calc R . .
C16 C 0.3857(10) 1.0318(7) 0.4241(8) 0.062(2) Uani 1 1 d . . .
H16 H 0.4494 1.0559 0.3967 0.074 Uiso 1 1 calc R . .
C17 C 0.3530(10) 1.0985(7) 0.5087(7) 0.061(2) Uani 1 1 d . . .
H17 H 0.3933 1.1676 0.5381 0.074 Uiso 1 1 calc R . .
C18 C 0.2605(10) 1.0608(7) 0.5481(7) 0.056(2) Uani 1 1 d . . .
H18 H 0.2364 1.1043 0.6046 0.067 Uiso 1 1 calc R . .
C19 C 0.2026(8) 0.9568(5) 0.5033(5) 0.0373(15) Uani 1 1 d . . .
N2 N 0.0521(5) 0.8100(4) 0.4850(4) 0.0295(11) Uani 1 1 d . . .
C20 C 0.1033(6) 0.9112(4) 0.5407(4) 0.0245(12) Uani 1 1 d . . .
C21 C 0.0570(9) 0.9661(6) 0.6243(6) 0.0473(19) Uani 1 1 d . . .
H21 H 0.0944 1.0348 0.6621 0.057 Uiso 1 1 calc R . .
C22 C -0.0423(10) 0.9189(6) 0.6498(6) 0.051(2) Uani 1 1 d . . .
H22 H -0.0733 0.9555 0.7057 0.061 Uiso 1 1 calc R . .
C23 C -0.0994(10) 0.8158(7) 0.5937(6) 0.055(2) Uani 1 1 d . . .
H23 H -0.1693 0.7831 0.6104 0.066 Uiso 1 1 calc R . .
C24 C -0.0480(8) 0.7636(6) 0.5117(6) 0.0455(18) Uani 1 1 d . . .
H24 H -0.0835 0.6945 0.4740 0.055 Uiso 1 1 calc R . .
N3 N 0.2488(6) 0.5565(4) 0.0954(4) 0.0305(12) Uani 1 1 d . . .
C25 C 0.1594(7) 0.6098(6) 0.0653(5) 0.0374(15) Uani 1 1 d . . .
H25 H 0.1318 0.6684 0.1090 0.045 Uiso 1 1 calc R . .
C26 C 0.1091(10) 0.5770(7) -0.0304(6) 0.053(2) Uani 1 1 d . . .
H26 H 0.0499 0.6146 -0.0507 0.064 Uiso 1 1 calc R . .
C27 C 0.1476(10) 0.4883(8) -0.0953(6) 0.061(3) Uani 1 1 d . . .
H27 H 0.1108 0.4643 -0.1591 0.073 Uiso 1 1 calc R . .
C28 C 0.2403(10) 0.4358(8) -0.0653(6) 0.062(3) Uani 1 1 d . . .
H28 H 0.2692 0.3775 -0.1087 0.074 Uiso 1 1 calc R . .
C29 C 0.2903(9) 0.4709(7) 0.0310(5) 0.048(2) Uani 1 1 d . . .
N4 N 0.4254(6) 0.4724(5) 0.1672(4) 0.0382(14) Uani 1 1 d . . .
C30 C 0.3920(8) 0.4275(6) 0.0702(4) 0.0355(15) Uani 1 1 d U . .
C31 C 0.4582(10) 0.3422(7) 0.0190(6) 0.060(2) Uani 1 1 d U . .
H31 H 0.4336 0.3082 -0.0463 0.072 Uiso 1 1 calc R . .
C32 C 0.5572(10) 0.3102(8) 0.0653(6) 0.058(2) Uani 1 1 d . . .
H32 H 0.6030 0.2562 0.0312 0.070 Uiso 1 1 calc R . .
C33 C 0.5909(9) 0.3566(7) 0.1624(6) 0.054(2) Uani 1 1 d . . .
H33 H 0.6582 0.3341 0.1942 0.065 Uiso 1 1 calc R . .
C34 C 0.5219(8) 0.4378(7) 0.2117(5) 0.0458(19) Uani 1 1 d . . .
H34 H 0.5430 0.4690 0.2772 0.055 Uiso 1 1 calc R . .
O10 O -0.1218(7) 0.1424(5) 0.1535(5) 0.0701(19) Uani 1 1 d U . .
C35 C -0.2216(16) 0.0591(10) 0.1389(10) 0.103(5) Uani 1 1 d U . .
H35A H -0.2108 -0.0010 0.0845 0.155 Uiso 1 1 calc R . .
H35B H -0.3125 0.0772 0.1290 0.155 Uiso 1 1 calc R . .
H35C H -0.2095 0.0442 0.1933 0.155 Uiso 1 1 calc R . .
O11 O 0.5889(6) 0.8081(5) 0.7724(4) 0.0571(15) Uani 1 1 d . . .
C36 C 0.7027(11) 0.8216(9) 0.8499(7) 0.075(3) Uani 1 1 d . . .
H36A H 0.6887 0.8759 0.9075 0.113 Uiso 1 1 calc R . .
H36B H 0.7895 0.8397 0.8354 0.113 Uiso 1 1 calc R . .
H36C H 0.7036 0.7580 0.8572 0.113 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N6 O13 1.184(12) . ?
N6 O14 1.213(12) . ?
N6 O12 1.252(13) . ?
C1W C2W 1.469(9) . ?
C2W N1W 1.177(9) . ?
N5 O8 1.225(10) . ?
N5 O7 1.232(9) . ?
N5 O9 1.284(10) . ?
O7 Mn2 2.262(6) . ?
Mn1 O1 1.783(4) . ?
Mn1 O2 1.982(4) . ?
Mn1 N2 2.058(5) . ?
Mn1 N1 2.081(6) . ?
Mn1 O6 2.171(5) . ?
Mn1 O4 2.182(4) . ?
Mn1 Mn2 3.1555(12) . ?
Mn2 O1 1.779(4) . ?
Mn2 O5 1.964(4) . ?
Mn2 N3 2.045(5) . ?
Mn2 N4 2.054(6) . ?
Mn2 O3 2.189(4) . ?
O2 C1 1.274(7) . ?
O3 C1 1.250(7) . ?
O4 C8 1.249(7) . ?
O5 C8 1.258(7) . ?
O6 H6A 0.952(9) . ?
O6 H6B 0.957(10) . ?
C1 C2 1.494(8) . ?
C2 C3 1.382(9) . ?
C2 C7 1.397(9) . ?
C3 C4 1.391(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(12) . ?
C4 O10 1.370(10) . ?
C5 C6 1.407(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.502(8) . ?
C9 C14 1.379(9) . ?
C9 C10 1.384(9) . ?
C10 C11 1.394(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(11) . ?
C11 O11 1.367(9) . ?
C12 C13 1.393(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N1 C15 1.343(10) . ?
N1 C19 1.364(9) . ?
C15 C16 1.393(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.453(9) . ?
N2 C24 1.355(9) . ?
N2 C20 1.360(8) . ?
C20 C21 1.393(10) . ?
C21 C22 1.344(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N3 C25 1.362(9) . ?
N3 C29 1.366(10) . ?
C25 C26 1.390(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.414(10) . ?
N4 C34 1.345(9) . ?
N4 C30 1.377(8) . ?
C30 C31 1.420(11) . ?
C31 C32 1.354(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O10 C35 1.406(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O11 C36 1.481(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 N6 O14 122.2(12) . . ?
O13 N6 O12 116.5(12) . . ?
O14 N6 O12 121.3(12) . . ?
N1W C2W C1W 168(5) . . ?
O8 N5 O7 122.8(8) . . ?
O8 N5 O9 116.2(8) . . ?
O7 N5 O9 120.3(8) . . ?
N5 O7 Mn2 133.7(6) . . ?
O1 Mn1 O2 98.72(18) . . ?
O1 Mn1 N2 169.2(2) . . ?
O2 Mn1 N2 91.97(19) . . ?
O1 Mn1 N1 91.2(2) . . ?
O2 Mn1 N1 169.0(2) . . ?
N2 Mn1 N1 78.2(2) . . ?
O1 Mn1 O6 91.87(19) . . ?
O2 Mn1 O6 92.35(19) . . ?
N2 Mn1 O6 86.2(2) . . ?
N1 Mn1 O6 92.0(2) . . ?
O1 Mn1 O4 94.41(17) . . ?
O2 Mn1 O4 88.81(17) . . ?
N2 Mn1 O4 87.24(19) . . ?
N1 Mn1 O4 85.7(2) . . ?
O6 Mn1 O4 173.36(18) . . ?
O1 Mn1 Mn2 27.59(13) . . ?
O2 Mn1 Mn2 79.15(12) . . ?
N2 Mn1 Mn2 159.98(15) . . ?
N1 Mn1 Mn2 108.52(17) . . ?
O6 Mn1 Mn2 111.86(14) . . ?
O4 Mn1 Mn2 74.78(11) . . ?
O1 Mn2 O5 100.17(19) . . ?
O1 Mn2 N3 91.2(2) . . ?
O5 Mn2 N3 168.4(2) . . ?
O1 Mn2 N4 168.4(2) . . ?
O5 Mn2 N4 90.7(2) . . ?
N3 Mn2 N4 77.8(2) . . ?
O1 Mn2 O3 92.89(17) . . ?
O5 Mn2 O3 90.68(18) . . ?
N3 Mn2 O3 91.22(19) . . ?
N4 Mn2 O3 91.0(2) . . ?
O1 Mn2 O7 86.4(2) . . ?
O5 Mn2 O7 94.2(2) . . ?
N3 Mn2 O7 83.9(2) . . ?
N4 Mn2 O7 88.8(2) . . ?
O3 Mn2 O7 175.09(18) . . ?
O1 Mn2 Mn1 27.67(13) . . ?
O5 Mn2 Mn1 79.45(14) . . ?
N3 Mn2 Mn1 112.11(15) . . ?
N4 Mn2 Mn1 162.63(18) . . ?
O3 Mn2 Mn1 75.02(11) . . ?
O7 Mn2 Mn1 106.01(16) . . ?
Mn2 O1 Mn1 124.7(2) . . ?
C1 O2 Mn1 132.3(4) . . ?
C1 O3 Mn2 128.1(4) . . ?
C8 O4 Mn1 127.7(4) . . ?
C8 O5 Mn2 131.7(4) . . ?
Mn1 O6 H6A 112(4) . . ?
Mn1 O6 H6B 131(4) . . ?
H6A O6 H6B 113.8(14) . . ?
O3 C1 O2 124.5(5) . . ?
O3 C1 C2 118.8(5) . . ?
O2 C1 C2 116.7(5) . . ?
C3 C2 C7 119.7(6) . . ?
C3 C2 C1 119.5(6) . . ?
C7 C2 C1 120.8(5) . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 O10 121.1(8) . . ?
C5 C4 C3 119.6(7) . . ?
O10 C4 C3 119.3(8) . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O4 C8 O5 126.0(5) . . ?
O4 C8 C9 117.4(5) . . ?
O5 C8 C9 116.6(5) . . ?
C14 C9 C10 120.3(5) . . ?
C14 C9 C8 121.1(5) . . ?
C10 C9 C8 118.5(5) . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 O11 125.1(7) . . ?
C12 C11 C10 120.1(7) . . ?
O11 C11 C10 114.8(7) . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C9 C14 C13 119.8(6) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 N1 C19 118.9(7) . . ?
C15 N1 Mn1 126.2(5) . . ?
C19 N1 Mn1 114.8(5) . . ?
N1 C15 C16 120.9(8) . . ?
N1 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N1 C19 C18 121.6(7) . . ?
N1 C19 C20 115.6(6) . . ?
C18 C19 C20 122.8(7) . . ?
C24 N2 C20 118.3(6) . . ?
C24 N2 Mn1 125.5(5) . . ?
C20 N2 Mn1 116.2(4) . . ?
N2 C20 C21 121.4(6) . . ?
N2 C20 C19 114.7(5) . . ?
C21 C20 C19 123.8(6) . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 117.5(8) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
N2 C24 C23 122.4(8) . . ?
N2 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C25 N3 C29 119.8(6) . . ?
C25 N3 Mn2 123.7(5) . . ?
C29 N3 Mn2 116.5(4) . . ?
N3 C25 C26 120.4(7) . . ?
N3 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 120.9(7) . . ?
N3 C29 C30 114.5(6) . . ?
C28 C29 C30 124.5(7) . . ?
C34 N4 C30 120.3(6) . . ?
C34 N4 Mn2 124.2(5) . . ?
C30 N4 Mn2 115.4(4) . . ?
N4 C30 C29 115.4(6) . . ?
N4 C30 C31 118.5(6) . . ?
C29 C30 C31 126.1(7) . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 118.4(8) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N4 C34 C33 121.8(7) . . ?
N4 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C4 O10 C35 123.1(9) . . ?
O10 C35 H35A 109.5 . . ?
O10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 O11 C36 115.5(7) . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.52
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1469364'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cl Mn2 N4 O12, Cl O4'
_chemical_formula_sum            'C36 H32 Cl2 Mn2 N4 O16'
_chemical_formula_weight         957.44

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0416(16)
_cell_length_b                   14.598(3)
_cell_length_c                   15.706(3)
_cell_angle_alpha                114.091(6)
_cell_angle_beta                 100.507(6)
_cell_angle_gamma                91.521(6)
_cell_volume                     2053.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      34.27

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            123002
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         35.98
_reflns_number_total             16188
_reflns_number_gt                13008
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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 > 2σ(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.
 Regarding the crystal refinement parameter, for the structural resolution,
 it has been  considered only reflections that have a value max of theta =
 25° (ACTA 50). Reflections between 25° and 35.98° have not been taken into
 account due to the poor quality of the reflections over this value.
 Other attempts of crystallization were done, but no single crystals of
 better quality were obtained. 
;
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 0.500 1.000 1.000 161 51 ' '
_platon_squeeze_details          
;
 'The unit cell contains a dichloromethane and a water molecule which have 
 been treated as a diffuse contribution to the overall scattering without 
 specific atom positions by SQUEEZE/PLATON.'
;

_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)+(0.0815P)²+3.3847P] 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         16188
_refine_ls_number_parameters     592
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.124
_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
Cl2 Cl -0.07286(9) 0.82294(6) 0.07403(6) 0.03859(16) Uani 1 1 d DU . .
O13 O -0.0955(3) 0.7443(2) -0.0211(2) 0.0628(8) Uani 1 1 d DU A .
O14 O -0.0428(7) 0.9172(4) 0.0706(5) 0.0484(10) Uani 0.50 1 d PU A 1
O15 O -0.1995(6) 0.8247(5) 0.1114(4) 0.0512(10) Uani 0.50 1 d PU A 1
O16 O 0.0331(6) 0.8053(4) 0.1358(4) 0.0456(9) Uani 0.50 1 d PDU A 1
O14' O -0.0988(11) 0.9108(6) 0.0643(8) 0.0444(15) Uani 0.25 1 d PDU A 2
O15' O -0.1504(10) 0.8028(8) 0.1304(6) 0.0464(11) Uani 0.25 1 d PDU A 2
O16' O 0.0676(7) 0.8278(8) 0.1167(7) 0.0528(17) Uani 0.25 1 d PDU A 2
O14" O -0.1826(9) 0.8767(7) 0.0928(7) 0.0553(15) Uani 0.25 1 d PDU A 3
O15" O -0.0681(11) 0.7569(7) 0.1231(6) 0.0509(12) Uani 0.25 1 d PDU A 3
O16" O 0.0474(8) 0.8842(7) 0.1052(7) 0.0588(15) Uani 0.25 1 d PDU A 3
Mn2 Mn 0.28525(3) 0.56278(2) 0.22702(2) 0.01636(8) Uani 1 1 d . . .
Mn1 Mn 0.12510(3) 0.72594(2) 0.35787(2) 0.01607(8) Uani 1 1 d . . .
O1 O 0.19863(16) 0.67335(12) 0.25568(11) 0.0190(3) Uani 1 1 d . . .
O2 O 0.03341(17) 0.59936(13) 0.34745(12) 0.0215(3) Uani 1 1 d . . .
O3 O 0.12197(17) 0.47622(12) 0.23874(12) 0.0205(3) Uani 1 1 d . . .
O4 O 0.29813(17) 0.71501(14) 0.45523(12) 0.0230(3) Uani 1 1 d . . .
O5 O 0.38706(17) 0.58556(13) 0.35412(11) 0.0209(3) Uani 1 1 d . . .
O6 O -0.0583(2) 0.75817(18) 0.28078(18) 0.0392(5) Uani 1 1 d D . .
H6A H -0.153(3) 0.738(3) 0.279(3) 0.059 Uiso 1 1 d D . .
H6B H -0.052(4) 0.770(4) 0.224(3) 0.059 Uiso 1 1 d D . .
O7 O 0.48172(19) 0.64618(16) 0.20873(13) 0.0309(4) Uani 1 1 d D B .
Cl1 Cl 0.58818(7) 0.71332(6) 0.28445(5) 0.03768(17) Uani 1 1 d DU . .
O8 O 0.6254(5) 0.7849(4) 0.2429(3) 0.0404(4) Uani 0.50 1 d PDU B 1
O9 O 0.6978(4) 0.6780(4) 0.3123(3) 0.0404(4) Uani 0.50 1 d PDU B 1
O10' O 0.5175(5) 0.7729(5) 0.3586(4) 0.0404(4) Uani 0.50 1 d PDU B 1
O8' O 0.6709(5) 0.7731(4) 0.2614(3) 0.0404(4) Uani 0.50 1 d PD B 2
O9' O 0.6818(4) 0.6401(3) 0.3024(3) 0.0404(4) Uani 0.50 1 d PDU B 2
O10 O 0.5465(5) 0.7645(5) 0.3710(3) 0.0404(4) Uani 0.50 1 d PDU B 2
O11 O -0.1685(2) 0.15847(16) 0.18314(16) 0.0380(4) Uani 1 1 d . . .
N1 N 0.2137(2) 0.86799(16) 0.38944(15) 0.0238(4) Uani 1 1 d . . .
N2 N 0.0597(2) 0.81383(16) 0.48112(16) 0.0256(4) Uani 1 1 d . . .
N3 N 0.23309(19) 0.53271(14) 0.08536(13) 0.0184(3) Uani 1 1 d . . .
N4 N 0.3858(2) 0.43892(15) 0.16776(14) 0.0214(3) Uani 1 1 d . . .
C1 C 0.0437(2) 0.50710(16) 0.29545(15) 0.0182(4) Uani 1 1 d . . .
C2 C -0.0453(2) 0.42947(17) 0.30542(16) 0.0193(4) Uani 1 1 d . . .
C3 C -0.0632(2) 0.32987(18) 0.23567(17) 0.0224(4) Uani 1 1 d . . .
H3 H -0.0247 0.3130 0.1824 0.027 Uiso 1 1 calc R . .
C4 C -0.1396(3) 0.2566(2) 0.2475(2) 0.0303(5) Uani 1 1 d . . .
C5 C -0.1918(3) 0.2822(2) 0.3298(2) 0.0363(6) Uani 1 1 d . . .
H5 H -0.2384 0.2323 0.3391 0.044 Uiso 1 1 calc R . .
C6 C -0.1749(3) 0.3806(2) 0.3971(2) 0.0349(6) Uani 1 1 d . . .
H6 H -0.2118 0.3971 0.4510 0.042 Uiso 1 1 calc R . .
C7 C -0.1031(3) 0.4558(2) 0.38510(18) 0.0262(4) Uani 1 1 d . . .
H7 H -0.0938 0.5226 0.4297 0.031 Uiso 1 1 calc R . .
C8 C 0.3877(2) 0.65678(17) 0.43594(15) 0.0186(4) Uani 1 1 d . . .
C9 C 0.5053(2) 0.66906(18) 0.51548(16) 0.0200(4) Uani 1 1 d . . .
C10 C 0.5132(2) 0.7494(2) 0.60332(17) 0.0248(4) Uani 1 1 d . C .
H10 H 0.4467 0.7936 0.6114 0.030 Uiso 1 1 calc R . .
C11 C 0.6202(3) 0.7646(2) 0.67974(19) 0.0328(6) Uani 1 1 d . . .
C12 C 0.7173(3) 0.6967(3) 0.6679(2) 0.0338(6) Uani 1 1 d . C .
H12 H 0.7873 0.7047 0.7190 0.041 Uiso 1 1 calc R . .
C13 C 0.7090(3) 0.6170(2) 0.5796(2) 0.0316(5) Uani 1 1 d . . .
H13 H 0.7748 0.5723 0.5717 0.038 Uiso 1 1 calc R C .
C14 C 0.6048(3) 0.6027(2) 0.50270(18) 0.0264(5) Uani 1 1 d . C .
H14 H 0.6012 0.5496 0.4435 0.032 Uiso 1 1 calc R . .
C15 C 0.2831(4) 0.8894(2) 0.3338(2) 0.0431(6) Uani 1 1 d U . .
H15 H 0.2856 0.8393 0.2740 0.052 Uiso 1 1 calc R . .
C16 C 0.3511(5) 0.9837(3) 0.3626(2) 0.0502(6) Uani 1 1 d U . .
H16 H 0.3981 0.9978 0.3227 0.060 Uiso 1 1 calc R . .
C17 C 0.3481(5) 1.0566(3) 0.4516(3) 0.0542(6) Uani 1 1 d U . .
H17 H 0.3936 1.1208 0.4727 0.065 Uiso 1 1 calc R . .
C18 C 0.2772(5) 1.0343(3) 0.5097(2) 0.0510(5) Uani 1 1 d U . .
H18 H 0.2763 1.0826 0.5706 0.061 Uiso 1 1 calc R . .
C19 C 0.2083(4) 0.9398(2) 0.4761(2) 0.0416(5) Uani 1 1 d U . .
C20 C 0.1227(4) 0.9096(2) 0.5283(2) 0.0397(5) Uani 1 1 d U . .
C21 C 0.1024(5) 0.9741(2) 0.6181(2) 0.0467(5) Uani 1 1 d U . .
H21 H 0.1478 1.0391 0.6498 0.056 Uiso 1 1 calc R . .
C22 C 0.0139(5) 0.9399(3) 0.6590(3) 0.0506(5) Uani 1 1 d U . .
H22 H 0.0009 0.9806 0.7197 0.061 Uiso 1 1 calc R . .
C23 C -0.0556(5) 0.8437(3) 0.6082(3) 0.0497(5) Uani 1 1 d U . .
H23 H -0.1196 0.8205 0.6329 0.060 Uiso 1 1 calc R . .
C24 C -0.0287(4) 0.7821(2) 0.5196(3) 0.0449(6) Uani 1 1 d U . .
H24 H -0.0738 0.7171 0.4866 0.054 Uiso 1 1 calc R . .
C25 C 0.1538(3) 0.5874(2) 0.05068(17) 0.0256(4) Uani 1 1 d U . .
H25 H 0.1130 0.6388 0.0918 0.031 Uiso 1 1 calc R . .
C26 C 0.1311(3) 0.5693(2) -0.04491(18) 0.0302(4) Uani 1 1 d U . .
H26 H 0.0745 0.6070 -0.0681 0.036 Uiso 1 1 calc R . .
C27 C 0.1943(3) 0.4940(2) -0.10506(19) 0.0333(4) Uani 1 1 d U . .
H27 H 0.1819 0.4814 -0.1692 0.040 Uiso 1 1 calc R . .
C28 C 0.2762(3) 0.4376(2) -0.06925(18) 0.0316(4) Uani 1 1 d U . .
H28 H 0.3188 0.3864 -0.1091 0.038 Uiso 1 1 calc R . .
C29 C 0.2937(3) 0.4582(2) 0.02644(17) 0.0260(4) Uani 1 1 d U . .
C30 C 0.3790(3) 0.4047(2) 0.07308(18) 0.0279(4) Uani 1 1 d U . .
C31 C 0.4501(3) 0.3259(2) 0.0255(2) 0.0369(4) Uani 1 1 d U . .
H31 H 0.4460 0.3036 -0.0396 0.044 Uiso 1 1 calc R . .
C32 C 0.5273(4) 0.2812(3) 0.0774(2) 0.0432(5) Uani 1 1 d U . .
H32 H 0.5753 0.2280 0.0472 0.052 Uiso 1 1 calc R . .
C33 C 0.5325(4) 0.3162(3) 0.1741(2) 0.0426(5) Uani 1 1 d U . .
H33 H 0.5833 0.2864 0.2096 0.051 Uiso 1 1 calc R . .
C34 C 0.4614(3) 0.3956(2) 0.2172(2) 0.0376(5) Uani 1 1 d U . .
H34 H 0.4661 0.4198 0.2825 0.045 Uiso 1 1 calc R . .
C35 C -0.1294(4) 0.1310(3) 0.0939(2) 0.0429(6) Uani 1 1 d . . .
H35A H -0.1573 0.0605 0.0547 0.064 Uiso 1 1 calc R . .
H35B H -0.0322 0.1441 0.1045 0.064 Uiso 1 1 calc R . .
H35C H -0.1725 0.1700 0.0624 0.064 Uiso 1 1 calc R . .
O12 O 0.6286(6) 0.8586(4) 0.7603(4) 0.0380(4) Uani 0.50 1 d P C 1
C36 C 0.7449(9) 0.8859(6) 0.8366(6) 0.0429(6) Uani 0.50 1 d P C 1
H36A H 0.7304 0.9439 0.8905 0.064 Uiso 0.50 1 calc PR C 1
H36B H 0.8239 0.9014 0.8164 0.064 Uiso 0.50 1 calc PR C 1
H36C H 0.7587 0.8305 0.8542 0.064 Uiso 0.50 1 calc PR C 1
O12' O 0.6089(6) 0.8354(4) 0.7637(4) 0.0380(4) Uani 0.50 1 d P C 2
C36' C 0.7246(9) 0.8578(6) 0.8427(6) 0.0429(6) Uani 0.50 1 d P C 2
H36D H 0.7133 0.9175 0.8963 0.064 Uiso 0.50 1 calc PR C 2
H36E H 0.8070 0.8687 0.8237 0.064 Uiso 0.50 1 calc PR C 2
H36F H 0.7298 0.8020 0.8603 0.064 Uiso 0.50 1 calc PR C 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cl2 O16" 1.366(6) . ?
Cl2 O14" 1.375(6) . ?
Cl2 O14' 1.378(6) . ?
Cl2 O15' 1.389(6) . ?
Cl2 O16 1.408(5) . ?
Cl2 O14 1.426(6) . ?
Cl2 O16' 1.434(6) . ?
Cl2 O13 1.437(3) . ?
Cl2 O15" 1.456(6) . ?
Cl2 O15 1.491(6) . ?
Mn2 O1 1.7856(16) . ?
Mn2 O5 1.9587(17) . ?
Mn2 N3 2.0452(19) . ?
Mn2 N4 2.055(2) . ?
Mn2 O3 2.1234(17) . ?
Mn2 O7 2.4128(18) . ?
Mn2 Mn1 3.1457(6) . ?
Mn1 O1 1.7796(16) . ?
Mn1 O2 1.9741(17) . ?
Mn1 N1 2.059(2) . ?
Mn1 N2 2.075(2) . ?
Mn1 O4 2.1513(17) . ?
Mn1 O6 2.186(2) . ?
O2 C1 1.277(3) . ?
O3 C1 1.249(3) . ?
O4 C8 1.246(3) . ?
O5 C8 1.280(3) . ?
O6 H6A 0.98(2) . ?
O6 H6B 0.99(2) . ?
O7 Cl1 1.4308(19) . ?
Cl1 O9 1.307(5) . ?
Cl1 O8' 1.383(4) . ?
Cl1 O10 1.406(5) . ?
Cl1 O10' 1.457(4) . ?
Cl1 O8 1.511(4) . ?
Cl1 O9' 1.520(5) . ?
O11 C4 1.359(3) . ?
O11 C35 1.425(4) . ?
N1 C15 1.335(4) . ?
N1 C19 1.349(4) . ?
N2 C24 1.330(4) . ?
N2 C20 1.356(4) . ?
N3 C25 1.341(3) . ?
N3 C29 1.352(3) . ?
N4 C34 1.338(3) . ?
N4 C30 1.349(3) . ?
C1 C2 1.500(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.502(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.393(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9300 . ?
C11 O12' 1.329(6) . ?
C11 C12 1.391(4) . ?
C11 O12 1.425(6) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.462(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.468(3) . ?
C30 C31 1.389(4) . ?
C31 C32 1.386(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O12 C36 1.425(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O12' C36' 1.457(10) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16" Cl2 O14" 112.3(6) . . ?
O16 Cl2 O14 110.9(4) . . ?
O15' Cl2 O16' 107.2(5) . . ?
O16 Cl2 O13 111.4(3) . . ?
O14 Cl2 O13 108.7(3) . . ?
O16" Cl2 O15" 109.4(6) . . ?
O14" Cl2 O15" 107.1(6) . . ?
O16 Cl2 O15 107.7(3) . . ?
O14 Cl2 O15 109.5(4) . . ?
O16' Cl2 O15 131.5(5) . . ?
O13 Cl2 O15 108.7(3) . . ?
O1 Mn2 O5 100.44(7) . . ?
O1 Mn2 N3 90.09(7) . . ?
O5 Mn2 N3 163.52(7) . . ?
O1 Mn2 N4 167.79(8) . . ?
O5 Mn2 N4 89.73(8) . . ?
N3 Mn2 N4 78.55(8) . . ?
O1 Mn2 O3 93.25(7) . . ?
O5 Mn2 O3 91.56(7) . . ?
N3 Mn2 O3 100.55(7) . . ?
N4 Mn2 O3 93.20(8) . . ?
O1 Mn2 O7 92.38(8) . . ?
O5 Mn2 O7 87.82(7) . . ?
N3 Mn2 O7 79.04(7) . . ?
N4 Mn2 O7 81.19(8) . . ?
O3 Mn2 O7 174.36(7) . . ?
O1 Mn2 Mn1 28.03(5) . . ?
O5 Mn2 Mn1 78.93(5) . . ?
N3 Mn2 Mn1 114.68(5) . . ?
N4 Mn2 Mn1 164.05(6) . . ?
O3 Mn2 Mn1 76.10(5) . . ?
O7 Mn2 Mn1 109.25(5) . . ?
O1 Mn1 O2 98.02(7) . . ?
O1 Mn1 N1 90.73(8) . . ?
O2 Mn1 N1 171.09(8) . . ?
O1 Mn1 N2 168.70(8) . . ?
O2 Mn1 N2 93.26(8) . . ?
N1 Mn1 N2 77.98(9) . . ?
O1 Mn1 O4 94.99(7) . . ?
O2 Mn1 O4 90.30(7) . . ?
N1 Mn1 O4 87.24(8) . . ?
N2 Mn1 O4 84.24(8) . . ?
O1 Mn1 O6 94.01(9) . . ?
O2 Mn1 O6 92.59(8) . . ?
N1 Mn1 O6 88.47(9) . . ?
N2 Mn1 O6 86.11(10) . . ?
O4 Mn1 O6 170.07(8) . . ?
O1 Mn1 Mn2 28.13(5) . . ?
O2 Mn1 Mn2 78.19(5) . . ?
N1 Mn1 Mn2 109.40(6) . . ?
N2 Mn1 Mn2 157.76(6) . . ?
O4 Mn1 Mn2 75.42(5) . . ?
O6 Mn1 Mn2 114.48(7) . . ?
Mn1 O1 Mn2 123.85(9) . . ?
C1 O2 Mn1 131.16(15) . . ?
C1 O3 Mn2 126.95(15) . . ?
C8 O4 Mn1 127.56(15) . . ?
C8 O5 Mn2 130.44(15) . . ?
Mn1 O6 H6A 127(2) . . ?
Mn1 O6 H6B 119(2) . . ?
H6A O6 H6B 110(3) . . ?
Cl1 O7 Mn2 125.95(11) . . ?
O9 Cl1 O10 101.5(3) . . ?
O8' Cl1 O10 114.4(3) . . ?
O9 Cl1 O7 119.8(2) . . ?
O8' Cl1 O7 116.3(2) . . ?
O10 Cl1 O7 113.8(2) . . ?
O9 Cl1 O10' 116.3(3) . . ?
O8' Cl1 O10' 112.3(3) . . ?
O7 Cl1 O10' 104.2(2) . . ?
O9 Cl1 O8 109.6(3) . . ?
O10 Cl1 O8 111.6(3) . . ?
O7 Cl1 O8 100.9(2) . . ?
O10' Cl1 O8 104.0(3) . . ?
O8' Cl1 O9' 103.5(3) . . ?
O7 Cl1 O9' 101.83(19) . . ?
O10' Cl1 O9' 118.8(3) . . ?
O8 Cl1 O9' 123.8(3) . . ?
C4 O11 C35 117.7(2) . . ?
C15 N1 C19 120.0(2) . . ?
C15 N1 Mn1 124.17(19) . . ?
C19 N1 Mn1 115.59(18) . . ?
C24 N2 C20 119.0(3) . . ?
C24 N2 Mn1 125.9(2) . . ?
C20 N2 Mn1 114.96(19) . . ?
C25 N3 C29 119.7(2) . . ?
C25 N3 Mn2 123.97(16) . . ?
C29 N3 Mn2 116.06(15) . . ?
C34 N4 C30 119.6(2) . . ?
C34 N4 Mn2 124.59(18) . . ?
C30 N4 Mn2 115.73(16) . . ?
O3 C1 O2 126.0(2) . . ?
O3 C1 C2 117.6(2) . . ?
O2 C1 C2 116.32(19) . . ?
C7 C2 C3 121.1(2) . . ?
C7 C2 C1 120.1(2) . . ?
C3 C2 C1 118.7(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O11 C4 C3 124.3(3) . . ?
O11 C4 C5 115.7(2) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.0(2) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O4 C8 O5 125.6(2) . . ?
O4 C8 C9 117.7(2) . . ?
O5 C8 C9 116.73(19) . . ?
C10 C9 C14 120.1(2) . . ?
C10 C9 C8 118.0(2) . . ?
C14 C9 C8 121.9(2) . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
O12' C11 C12 124.1(4) . . ?
O12' C11 C10 115.6(4) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 O12 125.6(3) . . ?
C10 C11 O12 114.4(3) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
N1 C15 C16 121.6(3) . . ?
N1 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N1 C19 C18 120.9(3) . . ?
N1 C19 C20 115.2(3) . . ?
C18 C19 C20 123.9(3) . . ?
N2 C20 C21 121.8(3) . . ?
N2 C20 C19 114.6(2) . . ?
C21 C20 C19 123.5(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N2 C24 C23 121.8(3) . . ?
N2 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N3 C25 C26 121.7(2) . . ?
N3 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
N3 C29 C28 121.2(2) . . ?
N3 C29 C30 114.5(2) . . ?
C28 C29 C30 124.3(2) . . ?
N4 C30 C31 121.5(2) . . ?
N4 C30 C29 114.8(2) . . ?
C31 C30 C29 123.7(2) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N4 C34 C33 121.9(3) . . ?
N4 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 O12 C36 118.0(6) . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 O12' C36' 116.3(6) . . ?
O12' C36' H36D 109.5 . . ?
O12' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
O12' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.833
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1469365'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_compound_6          
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O1W     ..       2.02 Ang.
RESPONSE: The water molecule of O1W is disordered around a crystallographic 3-fold axis. Close contacts to O1W symmetry equivalent oxygen atoms are not existing since the water molecule is only in one of the possible positions. Its hydrogen atoms must be disordered and could not be reliably positioned.
;
_vrf_PLAT430_compound_6_2        
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O1W     ..       2.02 Ang.
RESPONSE: The water molecule of O1W is disordered around a crystallographic 3-fold axis. Close contacts to O1W symmetry equivalent oxygen atoms are not existing since the water molecule is only in one of the possible positions. Its hydrogen atoms must be disordered and could not be reliably positioned.
;
_vrf_PLAT306_compound_6          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
RESPONSE: Hydrogens on the lattice water oxygen O2W could not be found in difference maps and can not be placed. Therefore, they are not included in the structural model.
;
# Added during the CSD deposition process: Friday 18 March 2016 09:39 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C38 H36 Cl Mn2 N4 O12), 3(Cl O4), (C2 H3 N), H2 O'
_chemical_formula_sum            'C116 H113 Cl6 Mn6 N13 O49'
_chemical_formula_weight         3015.53

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.409(7)
_cell_length_b                   25.409(7)
_cell_length_c                   35.1430(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19649(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9264
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'MAR345 with image plate detector'
_diffrn_measurement_method       phi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53592
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         32.38
_reflns_number_total             14081
_reflns_number_gt                6627
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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 > 2σ(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)+(0.0538P)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         14081
_refine_ls_number_parameters     591
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.892
_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
Mn2 Mn 0.701221(15) 0.749602(16) 0.104341(10) 0.05164(10) Uani 1 1 d U . .
Mn1 Mn 0.625988(16) 0.664364(16) 0.037048(11) 0.05595(11) Uani 1 1 d U B .
N1 N 0.55295(8) 0.58550(9) 0.05750(6) 0.0559(5) Uani 1 1 d . . .
N2 N 0.56687(9) 0.63888(9) -0.00813(6) 0.0643(5) Uani 1 1 d U . .
N4 N 0.75562(9) 0.83004(9) 0.13402(5) 0.0571(4) Uani 1 1 d U . .
N3 N 0.77452(8) 0.74147(8) 0.11615(5) 0.0521(4) Uani 1 1 d U C .
O3 O 0.73546(7) 0.80135(7) 0.05376(5) 0.0621(4) Uani 1 1 d U C .
O2 O 0.68934(7) 0.73116(7) 0.00733(5) 0.0630(4) Uani 1 1 d U . .
O11 O 0.88654(10) 0.95064(10) -0.08862(7) 0.0952(4) Uani 1 1 d U . .
O4 O 0.58376(8) 0.71611(8) 0.05280(6) 0.0734(5) Uani 1 1 d U . .
O5 O 0.63443(8) 0.76497(8) 0.10561(5) 0.0668(4) Uani 1 1 d U A .
O1 O 0.66517(7) 0.67771(7) 0.08067(5) 0.0568(4) Uani 1 1 d . B .
O6 O 0.66307(8) 0.60498(8) 0.01320(5) 0.0678(5) Uani 1 1 d D . .
H60 H 0.6702(10) 0.5814(11) 0.0301(4) 0.081 Uiso 1 1 d D . .
C15 C 0.55002(13) 0.56023(13) 0.09166(8) 0.0725(7) Uani 1 1 d . . .
H15 H 0.5832 0.5792 0.1080 0.087 Uiso 1 1 calc R . .
C16 C 0.50052(15) 0.50815(15) 0.10312(10) 0.0874(9) Uani 1 1 d . . .
H16 H 0.5014 0.4901 0.1259 0.105 Uiso 1 1 calc R C .
C17 C 0.44902(15) 0.48198(14) 0.08107(9) 0.0842(9) Uani 1 1 d . . .
H17 H 0.4137 0.4480 0.0896 0.101 Uiso 1 1 calc R . .
C18 C 0.45071(13) 0.50653(12) 0.04705(9) 0.0756(8) Uani 1 1 d . . .
H18 H 0.4168 0.4879 0.0313 0.091 Uiso 1 1 calc R C .
C19 C 0.50368(11) 0.56085(11) 0.03448(7) 0.0587(6) Uani 1 1 d . C .
C20 C 0.51128(11) 0.59180(11) -0.00197(8) 0.0622(6) Uani 1 1 d U C .
C21 C 0.46264(14) 0.57558(15) -0.02764(9) 0.0842(8) Uani 1 1 d U . .
H21 H 0.4238 0.5440 -0.0221 0.101 Uiso 1 1 calc R C .
C22 C 0.47392(15) 0.60621(15) -0.05945(10) 0.0873(9) Uani 1 1 d U . .
H22 H 0.4424 0.5948 -0.0768 0.105 Uiso 1 1 calc R . .
C23 C 0.53076(15) 0.65497(15) -0.06861(10) 0.0880(9) Uani 1 1 d . . .
H23 H 0.5380 0.6763 -0.0913 0.106 Uiso 1 1 calc R C .
C24 C 0.57692(14) 0.67009(14) -0.04118(8) 0.0800(8) Uani 1 1 d U . .
H24 H 0.6156 0.7026 -0.0460 0.096 Uiso 1 1 calc R . .
C34 C 0.74551(14) 0.87482(13) 0.14021(8) 0.0724(7) Uani 1 1 d U . .
H34 H 0.7094 0.8706 0.1308 0.087 Uiso 1 1 calc R C .
C33 C 0.78318(15) 0.92738(14) 0.15929(9) 0.0807(8) Uani 1 1 d U . .
H33 H 0.7756 0.9596 0.1610 0.097 Uiso 1 1 calc R . .
C32 C 0.83079(17) 0.92890(15) 0.17501(10) 0.0931(9) Uani 1 1 d U . .
H32 H 0.8561 0.9621 0.1901 0.112 Uiso 1 1 calc R C .
C31 C 0.84472(13) 0.88423(13) 0.17023(8) 0.0741(7) Uani 1 1 d U . .
H31 H 0.8797 0.8879 0.1812 0.089 Uiso 1 1 calc R . .
C30 C 0.80692(11) 0.83345(11) 0.14904(7) 0.0599(6) Uani 1 1 d . . .
C29 C 0.81740(10) 0.78436(11) 0.13978(7) 0.0548(6) Uani 1 1 d . C .
C28 C 0.86674(11) 0.77952(12) 0.15214(8) 0.0651(7) Uani 1 1 d . . .
H28 H 0.8952 0.8081 0.1687 0.078 Uiso 1 1 calc R C .
C27 C 0.87252(13) 0.73191(13) 0.13941(8) 0.0751(8) Uani 1 1 d . . .
H27 H 0.9056 0.7285 0.1474 0.090 Uiso 1 1 calc R . .
C26 C 0.83102(12) 0.68928(13) 0.11531(8) 0.0699(7) Uani 1 1 d . . .
H26 H 0.8359 0.6576 0.1063 0.084 Uiso 1 1 calc R C .
C25 C 0.78244(11) 0.69449(11) 0.10489(7) 0.0603(6) Uani 1 1 d U C .
H25 H 0.7531 0.6646 0.0893 0.072 Uiso 1 1 calc R . .
C1 C 0.72865(10) 0.78551(10) 0.01954(7) 0.0510(5) Uani 1 1 d U C .
C2 C 0.76709(10) 0.82890(10) -0.00966(7) 0.0521(5) Uani 1 1 d U . .
C3 C 0.79852(10) 0.88954(10) -0.00114(7) 0.0542(5) Uani 1 1 d U . .
H3 H 0.7938 0.9024 0.0228 0.065 Uiso 1 1 calc R . .
C4 C 0.83707(11) 0.93213(11) -0.02717(7) 0.0619(6) Uani 1 1 d . . .
H4 H 0.8556 0.9734 -0.0216 0.074 Uiso 1 1 calc R C .
C5 C 0.84784(11) 0.91302(11) -0.06148(8) 0.0605(6) Uani 1 1 d U . .
C6 C 0.81708(12) 0.85081(11) -0.07057(8) 0.0646(6) Uani 1 1 d U . .
H6 H 0.8241 0.8374 -0.0936 0.077 Uiso 1 1 calc R C .
C7 C 0.77645(10) 0.81018(10) -0.04470(7) 0.0515(5) Uani 1 1 d U . .
H7 H 0.7548 0.7691 -0.0509 0.062 Uiso 1 1 calc R . .
C35 C 0.92053(17) 1.01388(15) -0.07977(10) 0.1045(8) Uani 1 1 d U . .
H35A H 0.9473 1.0354 -0.1005 0.157 Uiso 1 1 calc R . .
H35B H 0.9440 1.0197 -0.0571 0.157 Uiso 1 1 calc R . .
H35C H 0.8932 1.0291 -0.0757 0.157 Uiso 1 1 calc R . .
C8 C 0.59086(11) 0.74868(11) 0.07982(8) 0.0629(5) Uani 1 1 d U A .
C9 C 0.54897(16) 0.77121(17) 0.08642(11) 0.1027(5) Uani 1 1 d U A 1
C10 C 0.50693(7) 0.75618(7) 0.05628(5) 0.1027(5) Uani 1 1 d . A 1
H10 H 0.5089 0.7354 0.0350 0.123 Uiso 1 1 calc R A 1
C11 C 0.46268(7) 0.77291(7) 0.05892(5) 0.1027(5) Uani 1 1 d RD A 1
H11 H 0.4342 0.7627 0.0396 0.123 Uiso 1 1 d R A 1
C12 C 0.46093(7) 0.80494(7) 0.09050(5) 0.1027(5) Uani 1 1 d RDU A 1
C13 C 0.50344(7) 0.82024(7) 0.11943(5) 0.1027(5) Uani 1 1 d R A 1
H13 H 0.5023 0.8417 0.1406 0.123 Uiso 1 1 d R A 1
C14 C 0.54770(7) 0.80352(7) 0.11679(5) 0.1027(5) Uani 1 1 d R A 1
H14 H 0.5766 0.8145 0.1359 0.123 Uiso 1 1 d R A 1
O12 O 0.41417(9) 0.81630(10) 0.08810(7) 0.0952(4) Uani 1 1 d DU A 1
C36 C 0.39123(17) 0.82394(16) 0.11811(10) 0.1045(8) Uani 1 1 d D A 1
H36A H 0.4109 0.8665 0.1241 0.157 Uiso 1 1 calc R A 1
H36B H 0.3967 0.8024 0.1388 0.157 Uiso 1 1 calc R A 1
H36C H 0.3486 0.8087 0.1142 0.157 Uiso 1 1 calc R A 1
C37 C 0.70152(13) 0.61897(14) -0.02003(9) 0.0806(8) Uani 1 1 d D B 1
H37A H 0.6908 0.6405 -0.0384 0.097 Uiso 1 1 calc R B 1
H37B H 0.6945 0.5814 -0.0317 0.097 Uiso 1 1 calc R B 1
C38 C 0.76627(13) 0.65633(14) -0.01028(9) 0.0854(9) Uani 1 1 d . B 1
H38A H 0.7904 0.6642 -0.0328 0.128 Uiso 1 1 calc R B 1
H38B H 0.7771 0.6351 0.0079 0.128 Uiso 1 1 calc R B 1
H38C H 0.7736 0.6941 0.0005 0.128 Uiso 1 1 calc R B 1
Cl1 Cl 0.66660(4) 0.66463(3) 0.19032(2) 0.0761(2) Uani 1 1 d . C 1
O7 O 0.66748(10) 0.71322(10) 0.17028(6) 0.0883(6) Uani 1 1 d . C 1
O9 O 0.6347(3) 0.6110(2) 0.17112(16) 0.1051(17) Uani 0.50 1 d P C 1
O10 O 0.7287(3) 0.6786(3) 0.19538(17) 0.0990(17) Uani 0.50 1 d P C 1
O8 O 0.6435(3) 0.6605(3) 0.22712(16) 0.0822(15) Uani 0.50 1 d P C 1
O9' O 0.6774(2) 0.6283(2) 0.16554(15) 0.0827(13) Uani 0.50 1 d P D 2
O10' O 0.7191(3) 0.6930(3) 0.21488(19) 0.115(2) Uani 0.50 1 d P E 2
O8' O 0.6165(3) 0.6353(3) 0.2119(2) 0.113(2) Uani 0.50 1 d P F 2
Cl2 Cl 0.71222(3) 0.51588(3) 0.07128(2) 0.07363(19) Uani 1 1 d U . .
O13 O 0.7706(3) 0.5667(3) 0.07638(17) 0.1022(18) Uani 0.50 1 d P G 1
O14 O 0.7163(3) 0.4917(3) 0.03626(19) 0.119(2) Uani 0.50 1 d PU G 1
O15 O 0.7107(12) 0.4774(9) 0.1011(6) 0.122(5) Uani 0.50 1 d P G 1
O16 O 0.6696(7) 0.5401(7) 0.0700(4) 0.125(3) Uani 0.50 1 d PD G 1
O14' O 0.6790(3) 0.4678(3) 0.0462(2) 0.116(2) Uani 0.50 1 d PU G 2
O15' O 0.7223(13) 0.4930(11) 0.1016(6) 0.156(7) Uani 0.50 1 d P G 2
O13' O 0.7649(3) 0.5623(3) 0.05304(18) 0.112(2) Uani 0.50 1 d PU G 2
O16' O 0.6758(8) 0.5329(8) 0.0819(4) 0.142(5) Uani 0.50 1 d PU G 2
C1W C 0.6667 0.3333 0.1483(3) 0.117(2) Uani 1 3 d SD . .
C2W C 0.6667 0.3333 0.1082(3) 0.122(3) Uani 1 3 d SD . .
N1W N 0.6667 0.3333 0.0749(2) 0.166(3) Uani 1 3 d SD . .
O2W O 0.3333 0.6667 0.1667 0.229(5) Uani 1 6 d SD . .
O1W O 0.3814(7) 0.6712(7) 0.0108(3) 0.209(10) Uani 0.17 1 d PD . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn2 O1 1.7873(16) . ?
Mn2 O5 1.9227(18) . ?
Mn2 N3 2.0171(19) . ?
Mn2 N4 2.086(2) . ?
Mn2 O3 2.1218(17) . ?
Mn2 O7 2.483(2) . ?
Mn2 Mn1 3.1301(6) . ?
Mn1 O1 1.7659(16) . ?
Mn1 O2 1.9571(17) . ?
Mn1 N2 2.055(2) . ?
Mn1 N1 2.063(2) . ?
Mn1 O4 2.1441(19) . ?
Mn1 O6 2.2995(19) . ?
N1 C15 1.346(3) . ?
N1 C19 1.353(3) . ?
N2 C20 1.335(3) . ?
N2 C24 1.357(3) . ?
N4 C34 1.304(3) . ?
N4 C30 1.368(3) . ?
N3 C25 1.365(3) . ?
N3 C29 1.370(3) . ?
O3 C1 1.252(3) . ?
O2 C1 1.307(3) . ?
O11 C5 1.360(3) . ?
O11 C35 1.427(4) . ?
O4 C8 1.212(3) . ?
O5 C8 1.327(3) . ?
O6 C37 1.448(3) . ?
O6 H60 0.923(9) . ?
C15 C16 1.353(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.339(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.433(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.464(3) . ?
C20 C21 1.415(4) . ?
C21 C22 1.309(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C34 C33 1.368(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.313(4) . ?
C33 H33 0.9300 . ?
C32 C31 1.358(4) . ?
C32 H32 0.9300 . ?
C31 C30 1.379(3) . ?
C31 H31 0.9300 . ?
C30 C29 1.437(3) . ?
C29 C28 1.389(3) . ?
C28 C27 1.365(4) . ?
C28 H28 0.9300 . ?
C27 C26 1.364(4) . ?
C27 H27 0.9300 . ?
C26 C25 1.356(3) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C1 C2 1.465(3) . ?
C2 C3 1.368(3) . ?
C2 C7 1.383(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(3) . ?
C6 C7 1.376(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C8 C9 1.457(4) . ?
C9 C14 1.357(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.3899 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 O12 1.358(2) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O12 C36 1.266(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.471(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Cl1 O9 1.365(5) . ?
Cl1 O8 1.403(6) . ?
Cl1 O7 1.412(2) . ?
Cl1 O10 1.445(6) . ?
Cl2 O16' 1.260(16) . ?
Cl2 O15' 1.30(2) . ?
Cl2 O14' 1.397(7) . ?
Cl2 O14 1.402(7) . ?
Cl2 O13 1.408(7) . ?
Cl2 O13' 1.420(7) . ?
Cl2 O15 1.421(19) . ?
Cl2 O16 1.491(14) . ?
C1W C2W 1.407(7) . ?
C2W N1W 1.173(7) . ?

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 Mn2 O5 99.49(8) . . ?
O1 Mn2 N3 91.07(7) . . ?
O5 Mn2 N3 165.92(8) . . ?
O1 Mn2 N4 169.77(8) . . ?
O5 Mn2 N4 90.52(8) . . ?
N3 Mn2 N4 78.70(8) . . ?
O1 Mn2 O3 94.89(7) . . ?
O5 Mn2 O3 91.36(7) . . ?
N3 Mn2 O3 97.03(7) . . ?
N4 Mn2 O3 86.92(7) . . ?
O1 Mn2 O7 98.55(7) . . ?
O5 Mn2 O7 83.02(7) . . ?
N3 Mn2 O7 86.24(7) . . ?
N4 Mn2 O7 80.47(8) . . ?
O3 Mn2 O7 166.11(7) . . ?
O1 Mn2 Mn1 28.06(5) . . ?
O5 Mn2 Mn1 82.09(6) . . ?
N3 Mn2 Mn1 111.12(6) . . ?
N4 Mn2 Mn1 158.76(6) . . ?
O3 Mn2 Mn1 73.45(5) . . ?
O7 Mn2 Mn1 118.01(6) . . ?
O1 Mn1 O2 99.00(7) . . ?
O1 Mn1 N2 169.79(8) . . ?
O2 Mn1 N2 90.90(8) . . ?
O1 Mn1 N1 91.78(8) . . ?
O2 Mn1 N1 168.09(8) . . ?
N2 Mn1 N1 78.60(8) . . ?
O1 Mn1 O4 93.72(8) . . ?
O2 Mn1 O4 93.03(7) . . ?
N2 Mn1 O4 83.20(8) . . ?
N1 Mn1 O4 91.30(7) . . ?
O1 Mn1 O6 93.78(7) . . ?
O2 Mn1 O6 86.87(7) . . ?
N2 Mn1 O6 89.22(8) . . ?
N1 Mn1 O6 87.38(7) . . ?
O4 Mn1 O6 172.42(7) . . ?
O1 Mn1 Mn2 28.43(5) . . ?
O2 Mn1 Mn2 81.38(5) . . ?
N2 Mn1 Mn2 154.03(6) . . ?
N1 Mn1 Mn2 110.51(6) . . ?
O4 Mn1 Mn2 72.56(5) . . ?
O6 Mn1 Mn2 114.87(5) . . ?
C15 N1 C19 119.7(2) . . ?
C15 N1 Mn1 125.61(17) . . ?
C19 N1 Mn1 114.60(16) . . ?
C20 N2 C24 117.9(2) . . ?
C20 N2 Mn1 115.86(18) . . ?
C24 N2 Mn1 125.65(18) . . ?
C34 N4 C30 118.5(2) . . ?
C34 N4 Mn2 127.97(19) . . ?
C30 N4 Mn2 113.49(16) . . ?
C25 N3 C29 117.72(19) . . ?
C25 N3 Mn2 125.28(16) . . ?
C29 N3 Mn2 116.81(15) . . ?
C1 O3 Mn2 131.10(15) . . ?
C1 O2 Mn1 127.13(16) . . ?
C5 O11 C35 117.1(3) . . ?
C8 O4 Mn1 132.19(18) . . ?
C8 O5 Mn2 127.18(18) . . ?
Mn1 O1 Mn2 123.50(9) . . ?
C37 O6 Mn1 125.48(17) . . ?
C37 O6 H60 110.5(10) . . ?
Mn1 O6 H60 118.0(12) . . ?
N1 C15 C16 122.3(3) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N1 C19 C18 117.9(2) . . ?
N1 C19 C20 115.6(2) . . ?
C18 C19 C20 126.5(2) . . ?
N2 C20 C21 122.4(3) . . ?
N2 C20 C19 114.8(2) . . ?
C21 C20 C19 122.7(2) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 123.2(3) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 115.8(3) . . ?
C22 C23 H23 122.1 . . ?
C24 C23 H23 122.1 . . ?
N2 C24 C23 122.4(3) . . ?
N2 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N4 C34 C33 125.9(3) . . ?
N4 C34 H34 117.0 . . ?
C33 C34 H34 117.0 . . ?
C32 C33 C34 114.8(3) . . ?
C32 C33 H33 122.6 . . ?
C34 C33 H33 122.6 . . ?
C33 C32 C31 123.0(3) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N4 C30 C31 117.6(2) . . ?
N4 C30 C29 116.2(2) . . ?
C31 C30 C29 126.1(3) . . ?
N3 C29 C28 120.9(2) . . ?
N3 C29 C30 114.1(2) . . ?
C28 C29 C30 125.0(2) . . ?
C27 C28 C29 118.5(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C25 N3 123.1(2) . . ?
C26 C25 H25 118.4 . . ?
N3 C25 H25 118.4 . . ?
O3 C1 O2 124.4(2) . . ?
O3 C1 C2 119.9(2) . . ?
O2 C1 C2 115.8(2) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 119.2(2) . . ?
C7 C2 C1 122.0(2) . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
O11 C5 C4 124.6(2) . . ?
O11 C5 C6 115.5(2) . . ?
C4 C5 C6 119.9(3) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C8 O5 124.3(3) . . ?
O4 C8 C9 120.3(3) . . ?
O5 C8 C9 115.4(3) . . ?
C14 C9 C10 120.6(3) . . ?
C14 C9 C8 127.3(3) . . ?
C10 C9 C8 112.1(3) . . ?
C11 C10 C9 118.98(15) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
O12 C12 C11 111.25(13) . . ?
O12 C12 C13 128.75(13) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C14 C13 120.34(16) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C36 O12 C12 120.0(3) . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C38 111.7(2) . . ?
O6 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O6 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 Cl1 O8 111.4(3) . . ?
O9 Cl1 O7 111.6(3) . . ?
O8 Cl1 O7 110.3(3) . . ?
O9 Cl1 O10 109.6(4) . . ?
O8 Cl1 O10 105.7(3) . . ?
O7 Cl1 O10 108.0(3) . . ?
Cl1 O7 Mn2 129.99(12) . . ?
O16' Cl2 O15' 104.7(11) . . ?
O16' Cl2 O14' 105.2(10) . . ?
O15' Cl2 O14' 107.1(11) . . ?
O14 Cl2 O13 103.9(4) . . ?
O16' Cl2 O13' 113.4(8) . . ?
O15' Cl2 O13' 115.3(14) . . ?
O14' Cl2 O13' 110.4(4) . . ?
O14 Cl2 O15 109.1(7) . . ?
O13 Cl2 O15 101.0(11) . . ?
O14 Cl2 O16 112.5(7) . . ?
O13 Cl2 O16 105.9(7) . . ?
O13' Cl2 O16 102.8(6) . . ?
O15 Cl2 O16 122.1(10) . . ?
N1W C2W C1W 180.000(1) . . ?

_diffrn_measured_fraction_theta_max 0.898
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1469366'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_compound_7          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were poorly diffracting at high angles and the data were cut at 1 angstrom as above this value the average I/sigma(I) was much below 2. This poor diffraction is likely related to the crystal size. Other attempts of crystallization were done, but no single crystals of better quality were obtained.
;
_vrf_PLAT090_compound_7          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax &gt; 18) ........       5.53 Note
RESPONSE: Crystals were poorly diffracting at high angles and the data were cut at 1 angstrom as above this value the average I/sigma(I) was much below 2. This poor diffraction is likely related to the crystal size. Other attempts of crystallization were done, but no single crystals of better quality were obtained.
;
# Added during the CSD deposition process: Friday 18 March 2016 09:39 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H47 Cl Mn2 N4 O10, Cl O4'
_chemical_formula_sum            'C44 H47 Cl2 Mn2 N4 O14'
_chemical_formula_weight         1036.64

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'
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   Pca2(1)

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

_cell_length_a                   24.6687(18)
_cell_length_b                   13.5393(9)
_cell_length_c                   28.996(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9684.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.87

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4280
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61828
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         22.98
_reflns_number_total             12723
_reflns_number_gt                10902
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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 > 2σ(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)+(0.0502P)²+0.4158P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.462(13)
_refine_ls_number_reflns         12723
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.020
_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
Mn2 Mn 0.36281(2) 0.52729(4) 0.42654(2) 0.01939(16) Uani 1 1 d U A .
Mn1 Mn 0.36561(2) 0.69818(4) 0.49760(2) 0.01886(16) Uani 1 1 d U A .
N4 N 0.39538(12) 0.4262(2) 0.38194(13) 0.0193(8) Uani 1 1 d U . .
N3 N 0.34582(13) 0.5921(3) 0.36467(14) 0.0238(8) Uani 1 1 d U . .
N2 N 0.39958(12) 0.7800(2) 0.54993(14) 0.0190(8) Uani 1 1 d U . .
N1 N 0.30662(13) 0.6865(2) 0.54774(14) 0.0217(8) Uani 1 1 d U . .
O1 O 0.32917(10) 0.6240(2) 0.45753(11) 0.0221(7) Uani 1 1 d U . .
O3 O 0.44355(10) 0.59604(19) 0.42062(11) 0.0230(7) Uani 1 1 d U . .
O2 O 0.42467(11) 0.73799(19) 0.45753(11) 0.0218(7) Uani 1 1 d U . .
O5 O 0.38304(11) 0.4494(2) 0.47955(11) 0.0227(7) Uani 1 1 d U . .
O4 O 0.40681(10) 0.57341(19) 0.52655(11) 0.0203(7) Uani 1 1 d U . .
C1 C 0.45278(15) 0.6846(3) 0.42929(17) 0.0181(9) Uani 1 1 d U . .
C2 C 0.49855(15) 0.7374(3) 0.40688(16) 0.0196(10) Uani 1 1 d U . .
C3 C 0.53231(16) 0.6886(3) 0.37574(17) 0.0238(10) Uani 1 1 d U . .
H3 H 0.5262 0.6208 0.3691 0.029 Uiso 1 1 calc R . .
C4 C 0.57458(16) 0.7379(3) 0.35440(17) 0.0246(11) Uani 1 1 d U . .
H4 H 0.5972 0.7032 0.3334 0.030 Uiso 1 1 calc R . .
C5 C 0.58448(16) 0.8364(3) 0.36305(17) 0.0233(10) Uani 1 1 d U . .
C6 C 0.55018(17) 0.8837(3) 0.39370(18) 0.0293(12) Uani 1 1 d U . .
H6 H 0.5557 0.9519 0.3997 0.035 Uiso 1 1 calc R . .
C7 C 0.50823(16) 0.8358(3) 0.41594(17) 0.0253(11) Uani 1 1 d U . .
H7 H 0.4862 0.8704 0.4374 0.030 Uiso 1 1 calc R . .
C8 C 0.39964(14) 0.4832(3) 0.51848(16) 0.0184(10) Uani 1 1 d U . .
C9 C 0.41076(15) 0.4113(3) 0.55523(17) 0.0199(10) Uani 1 1 d U . .
C10 C 0.42848(16) 0.4419(3) 0.59794(17) 0.0237(10) Uani 1 1 d U . .
H10 H 0.4347 0.5101 0.6034 0.028 Uiso 1 1 calc R . .
C11 C 0.43740(16) 0.3747(3) 0.63308(18) 0.0248(10) Uani 1 1 d U . .
H11 H 0.4498 0.3975 0.6622 0.030 Uiso 1 1 calc R . .
C12 C 0.42847(15) 0.2745(3) 0.62645(18) 0.0225(10) Uani 1 1 d U . .
C13 C 0.41198(17) 0.2441(3) 0.58328(18) 0.0281(11) Uani 1 1 d U . .
H13 H 0.4067 0.1756 0.5777 0.034 Uiso 1 1 calc R . .
C14 C 0.40293(16) 0.3102(3) 0.54794(18) 0.0252(11) Uani 1 1 d U . .
H14 H 0.3914 0.2871 0.5186 0.030 Uiso 1 1 calc R . .
C34 C 0.41891(16) 0.3407(3) 0.39421(18) 0.0246(10) Uani 1 1 d U . .
H34 H 0.4187 0.3220 0.4258 0.029 Uiso 1 1 calc R . .
C33 C 0.44311(16) 0.2797(3) 0.36294(18) 0.0294(11) Uani 1 1 d U . .
H33 H 0.4594 0.2194 0.3725 0.035 Uiso 1 1 calc R . .
C32 C 0.44344(19) 0.3071(4) 0.3179(2) 0.0415(13) Uani 1 1 d U . .
H32 H 0.4610 0.2662 0.2959 0.050 Uiso 1 1 calc R . .
C31 C 0.41867(19) 0.3933(4) 0.3035(2) 0.0386(13) Uani 1 1 d U . .
H31 H 0.4187 0.4119 0.2720 0.046 Uiso 1 1 calc R . .
C30 C 0.39390(16) 0.4514(3) 0.33628(18) 0.0255(10) Uani 1 1 d U . .
C29 C 0.36383(17) 0.5431(3) 0.32684(18) 0.0266(11) Uani 1 1 d U . .
C28 C 0.35250(18) 0.5766(4) 0.28317(19) 0.0351(12) Uani 1 1 d U . .
H28 H 0.3646 0.5406 0.2570 0.042 Uiso 1 1 calc R . .
C27 C 0.32365(18) 0.6626(4) 0.2775(2) 0.0395(13) Uani 1 1 d U . .
H27 H 0.3153 0.6860 0.2475 0.047 Uiso 1 1 calc R . .
C26 C 0.30705(18) 0.7145(4) 0.3157(2) 0.0364(13) Uani 1 1 d U . .
H26 H 0.2881 0.7752 0.3125 0.044 Uiso 1 1 calc R . .
C25 C 0.31874(16) 0.6758(3) 0.35951(19) 0.0291(11) Uani 1 1 d U . .
H25 H 0.3069 0.7105 0.3861 0.035 Uiso 1 1 calc R . .
C24 C 0.44873(16) 0.8215(3) 0.54856(18) 0.0256(11) Uani 1 1 d U . .
H24 H 0.4697 0.8156 0.5212 0.031 Uiso 1 1 calc R . .
C23 C 0.47024(18) 0.8732(3) 0.58580(18) 0.0290(11) Uani 1 1 d U . .
H23 H 0.5055 0.9014 0.5842 0.035 Uiso 1 1 calc R . .
C22 C 0.43957(18) 0.8823(3) 0.6246(2) 0.0320(12) Uani 1 1 d U . .
H22 H 0.4531 0.9184 0.6503 0.038 Uiso 1 1 calc R . .
C21 C 0.38876(17) 0.8392(3) 0.62677(19) 0.0286(11) Uani 1 1 d U . .
H21 H 0.3674 0.8445 0.6539 0.034 Uiso 1 1 calc R . .
C20 C 0.36961(16) 0.7883(3) 0.58866(18) 0.0233(10) Uani 1 1 d U . .
C19 C 0.31643(16) 0.7380(3) 0.58684(18) 0.0242(10) Uani 1 1 d U . .
C18 C 0.27823(17) 0.7420(3) 0.6216(2) 0.0328(12) Uani 1 1 d U . .
H18 H 0.2850 0.7793 0.6487 0.039 Uiso 1 1 calc R . .
C17 C 0.23062(18) 0.6917(4) 0.6166(2) 0.0401(13) Uani 1 1 d U . .
H17 H 0.2041 0.6936 0.6403 0.048 Uiso 1 1 calc R . .
C16 C 0.22137(17) 0.6382(3) 0.5770(2) 0.0335(12) Uani 1 1 d U . .
H16 H 0.1885 0.6025 0.5733 0.040 Uiso 1 1 calc R . .
C15 C 0.26043(15) 0.6366(3) 0.54230(18) 0.0261(11) Uani 1 1 d U . .
H15 H 0.2542 0.6001 0.5148 0.031 Uiso 1 1 calc R . .
C35 C 0.63057(17) 0.8948(3) 0.34011(19) 0.0311(12) Uani 1 1 d U . .
C36 C 0.6061(2) 0.9837(4) 0.3138(2) 0.0497(16) Uani 1 1 d U . .
H36A H 0.6352 1.0207 0.2986 0.075 Uiso 1 1 calc R . .
H36B H 0.5871 1.0269 0.3355 0.075 Uiso 1 1 calc R . .
H36C H 0.5805 0.9596 0.2905 0.075 Uiso 1 1 calc R . .
C37 C 0.6699(2) 0.9310(4) 0.3772(2) 0.0521(15) Uani 1 1 d U . .
H37A H 0.6994 0.9681 0.3626 0.078 Uiso 1 1 calc R . .
H37B H 0.6849 0.8742 0.3938 0.078 Uiso 1 1 calc R . .
H37C H 0.6506 0.9739 0.3989 0.078 Uiso 1 1 calc R . .
C38 C 0.66260(18) 0.8330(4) 0.3056(2) 0.0360(13) Uani 1 1 d U . .
H38A H 0.6911 0.8737 0.2917 0.054 Uiso 1 1 calc R . .
H38B H 0.6382 0.8090 0.2814 0.054 Uiso 1 1 calc R . .
H38C H 0.6791 0.7767 0.3215 0.054 Uiso 1 1 calc R . .
C39 C 0.43684(17) 0.1985(3) 0.66490(18) 0.0284(11) Uani 1 1 d U . .
C40 C 0.48669(18) 0.1353(3) 0.6522(2) 0.0353(13) Uani 1 1 d U . .
H40A H 0.4929 0.0859 0.6763 0.053 Uiso 1 1 calc R . .
H40B H 0.5186 0.1780 0.6496 0.053 Uiso 1 1 calc R . .
H40C H 0.4802 0.1020 0.6227 0.053 Uiso 1 1 calc R . .
C41 C 0.4472(2) 0.2478(4) 0.71141(19) 0.0384(12) Uani 1 1 d U . .
H41A H 0.4524 0.1970 0.7351 0.058 Uiso 1 1 calc R . .
H41B H 0.4160 0.2890 0.7196 0.058 Uiso 1 1 calc R . .
H41C H 0.4797 0.2890 0.7094 0.058 Uiso 1 1 calc R . .
C42 C 0.38625(18) 0.1320(4) 0.6692(2) 0.0389(13) Uani 1 1 d U . .
H42A H 0.3920 0.0833 0.6937 0.058 Uiso 1 1 calc R . .
H42B H 0.3800 0.0976 0.6399 0.058 Uiso 1 1 calc R . .
H42C H 0.3546 0.1727 0.6766 0.058 Uiso 1 1 calc R . .
O6 O 0.32302(11) 0.8361(2) 0.47607(12) 0.0292(8) Uani 1 1 d DU . .
H600 H 0.3404(15) 0.8907(19) 0.4667(15) 0.035 Uiso 1 1 d D . .
C43 C 0.2676(3) 0.8438(7) 0.4586(5) 0.064(2) Uani 0.65 1 d PU A 1
H43A H 0.2527 0.7768 0.4536 0.076 Uiso 0.65 1 calc PR A 1
H43B H 0.2678 0.8787 0.4286 0.076 Uiso 0.65 1 calc PR A 1
C44 C 0.2333(3) 0.8978(6) 0.4915(4) 0.064(2) Uani 0.65 1 d PU A 1
H44A H 0.1963 0.9025 0.4793 0.095 Uiso 0.65 1 calc PR A 1
H44B H 0.2479 0.9643 0.4961 0.095 Uiso 0.65 1 calc PR A 1
H44C H 0.2327 0.8626 0.5210 0.095 Uiso 0.65 1 calc PR A 1
C43' C 0.2717(7) 0.8761(14) 0.4846(9) 0.064(2) Uani 0.35 1 d PU A 2
H43C H 0.2757 0.9203 0.5116 0.076 Uiso 0.35 1 calc PR A 2
H43D H 0.2483 0.8207 0.4946 0.076 Uiso 0.35 1 calc PR A 2
C44' C 0.2422(6) 0.9294(12) 0.4512(8) 0.064(2) Uani 0.35 1 d PU A 2
H44D H 0.2089 0.9555 0.4651 0.095 Uiso 0.35 1 calc PR A 2
H44E H 0.2328 0.8854 0.4256 0.095 Uiso 0.35 1 calc PR A 2
H44F H 0.2643 0.9842 0.4397 0.095 Uiso 0.35 1 calc PR A 2
O7 O 0.28978(11) 0.4236(2) 0.41654(12) 0.0306(8) Uani 1 1 d U . .
Cl1 Cl 0.2336(3) 0.4499(5) 0.41426(19) 0.0225(13) Uani 0.50 1 d PU B 1
O8 O 0.2176(2) 0.4708(4) 0.4604(3) 0.0329(10) Uani 0.50 1 d PU B 1
O9 O 0.2035(5) 0.3653(8) 0.3960(6) 0.0329(10) Uani 0.50 1 d PU B 1
O10 O 0.2259(2) 0.5365(4) 0.3878(3) 0.0329(10) Uani 0.50 1 d PU B 1
Cl1' Cl 0.2366(4) 0.4397(6) 0.3969(2) 0.0311(15) Uani 0.50 1 d PU B 2
O8' O 0.2058(3) 0.5082(6) 0.4219(3) 0.0468(12) Uani 0.50 1 d PU B 2
O9' O 0.2454(3) 0.4734(5) 0.3506(3) 0.0468(12) Uani 0.50 1 d PU B 2
O10' O 0.2086(6) 0.3470(9) 0.3968(6) 0.0468(12) Uani 0.50 1 d PU B 2
Cl2 Cl 0.41172(4) 1.05842(7) 0.46041(4) 0.0279(3) Uani 1 1 d DU . .
O11 O 0.3834(4) 0.9858(8) 0.4341(3) 0.034(2) Uani 0.60 1 d PDU C 1
O12 O 0.4000(3) 1.0366(6) 0.5082(2) 0.047(2) Uani 0.60 1 d PDU C 1
O13 O 0.3903(5) 1.1530(5) 0.4502(4) 0.033(3) Uani 0.60 1 d PDU C 1
O14 O 0.4669(2) 1.0552(8) 0.4525(4) 0.084(4) Uani 0.60 1 d PDU C 1
O11' O 0.3679(5) 1.0022(12) 0.4421(5) 0.049(5) Uani 0.40 1 d PDU C 2
O12' O 0.4289(4) 1.0207(9) 0.5017(3) 0.058(4) Uani 0.40 1 d PDU C 2
O13' O 0.3957(8) 1.1582(7) 0.4631(6) 0.038(5) Uani 0.40 1 d PDU C 2
O14' O 0.4548(4) 1.0534(11) 0.4268(4) 0.052(4) Uani 0.40 1 d PDU C 2
Mn4 Mn 0.15373(2) 0.07233(5) 0.69945(3) 0.02152(16) Uani 1 1 d U . .
Mn3 Mn 0.14502(2) 0.23793(4) 0.62534(3) 0.02056(16) Uani 1 1 d U . .
N8 N 0.12444(12) -0.0317(2) 0.74436(14) 0.0211(8) Uani 1 1 d U . .
N7 N 0.16832(13) 0.1383(3) 0.76232(14) 0.0243(9) Uani 1 1 d U . .
N6 N 0.11164(12) 0.3090(2) 0.56955(14) 0.0189(8) Uani 1 1 d U . .
N5 N 0.20209(13) 0.2101(2) 0.57494(14) 0.0225(8) Uani 1 1 d U . .
Cl3 Cl 0.25869(4) -0.07875(7) 0.72951(4) 0.0218(2) Uani 1 1 d U . .
Cl4 Cl 0.09444(4) 0.58681(8) 0.66413(5) 0.0281(3) Uani 1 1 d U . .
O15 O 0.18271(10) 0.17344(19) 0.66840(11) 0.0244(7) Uani 1 1 d U . .
O17 O 0.07133(10) 0.1315(2) 0.70160(12) 0.0240(7) Uani 1 1 d U . .
O16 O 0.08303(11) 0.2735(2) 0.66269(11) 0.0227(7) Uani 1 1 d U . .
O19 O 0.13727(11) -0.0103(2) 0.64644(11) 0.0227(7) Uani 1 1 d U . .
O18 O 0.10518(10) 0.1080(2) 0.59949(11) 0.0230(7) Uani 1 1 d U . .
O21 O 0.23899(10) 0.0069(2) 0.70387(12) 0.0264(7) Uani 1 1 d U . .
O20 O 0.18997(11) 0.3774(2) 0.63848(12) 0.0290(8) Uani 1 1 d DU . .
H200 H 0.1735(16) 0.432(2) 0.6495(16) 0.035 Uiso 1 1 d D . .
O22 O 0.25075(11) -0.0619(2) 0.77791(11) 0.0292(7) Uani 1 1 d U . .
O23 O 0.31470(11) -0.0922(2) 0.71938(12) 0.0310(8) Uani 1 1 d U . .
O24 O 0.22838(12) -0.1643(2) 0.71529(12) 0.0365(9) Uani 1 1 d U . .
O25 O 0.07909(16) 0.5575(3) 0.61847(15) 0.0595(12) Uani 1 1 d U . .
O26 O 0.10166(13) 0.6908(2) 0.66613(14) 0.0405(9) Uani 1 1 d U . .
O27 O 0.05544(13) 0.5584(3) 0.69773(15) 0.0497(10) Uani 1 1 d U . .
O28 O 0.14617(13) 0.5417(2) 0.67539(14) 0.0432(9) Uani 1 1 d DU . .
C45 C 0.05645(15) 0.2163(3) 0.68972(16) 0.0192(10) Uani 1 1 d U . .
C46 C 0.00420(15) 0.2544(3) 0.70838(16) 0.0196(10) Uani 1 1 d U . .
C47 C -0.02920(15) 0.1966(3) 0.73433(16) 0.0195(10) Uani 1 1 d U . .
H47 H -0.0208 0.1286 0.7382 0.023 Uiso 1 1 calc R . .
C48 C -0.07551(17) 0.2353(3) 0.75532(18) 0.0253(11) Uani 1 1 d U . .
H48 H -0.0982 0.1934 0.7731 0.030 Uiso 1 1 calc R . .
C49 C -0.08865(17) 0.3349(3) 0.75031(18) 0.0271(11) Uani 1 1 d U . .
C50 C -0.05576(17) 0.3906(3) 0.72194(18) 0.0299(12) Uani 1 1 d U . .
H50 H -0.0652 0.4576 0.7166 0.036 Uiso 1 1 calc R . .
C51 C -0.01001(16) 0.3538(3) 0.70094(18) 0.0262(11) Uani 1 1 d U . .
H51 H 0.0116 0.3948 0.6817 0.031 Uiso 1 1 calc R . .
C52 C 0.11715(16) 0.0204(3) 0.60828(17) 0.0243(11) Uani 1 1 d U . .
C53 C 0.10757(16) -0.0545(3) 0.57221(17) 0.0226(10) Uani 1 1 d U . .
C54 C 0.09295(19) -0.0255(3) 0.52820(18) 0.0326(12) Uani 1 1 d U . .
H54 H 0.0890 0.0427 0.5214 0.039 Uiso 1 1 calc R . .
C55 C 0.08404(19) -0.0947(3) 0.4942(2) 0.0374(12) Uani 1 1 d U . .
H55 H 0.0742 -0.0728 0.4642 0.045 Uiso 1 1 calc R . .
C56 C 0.08903(16) -0.1959(3) 0.50229(19) 0.0287(11) Uani 1 1 d U . .
C57 C 0.10275(18) -0.2238(3) 0.54713(19) 0.0307(11) Uani 1 1 d U . .
H57 H 0.1052 -0.2921 0.5544 0.037 Uiso 1 1 calc R . .
C58 C 0.11284(17) -0.1556(3) 0.58117(18) 0.0284(11) Uani 1 1 d U . .
H58 H 0.1235 -0.1772 0.6110 0.034 Uiso 1 1 calc R . .
C78 C 0.10153(15) -0.1158(3) 0.73175(18) 0.0247(10) Uani 1 1 d U . .
H78 H 0.1027 -0.1347 0.7002 0.030 Uiso 1 1 calc R . .
C77 C 0.07579(16) -0.1775(3) 0.76323(19) 0.0297(12) Uani 1 1 d U . .
H77 H 0.0605 -0.2384 0.7535 0.036 Uiso 1 1 calc R . .
C76 C 0.07283(18) -0.1492(4) 0.8083(2) 0.0331(12) Uani 1 1 d U . .
H76 H 0.0536 -0.1885 0.8300 0.040 Uiso 1 1 calc R . .
C75 C 0.09796(17) -0.0632(3) 0.82224(19) 0.0312(12) Uani 1 1 d U . .
H75 H 0.0975 -0.0438 0.8537 0.037 Uiso 1 1 calc R . .
C74 C 0.12387(16) -0.0056(3) 0.78949(17) 0.0241(10) Uani 1 1 d U . .
C73 C 0.15217(16) 0.0885(3) 0.79987(18) 0.0233(10) Uani 1 1 d U . .
C72 C 0.16312(17) 0.1224(3) 0.84342(19) 0.0301(11) Uani 1 1 d U . .
H72 H 0.1524 0.0851 0.8696 0.036 Uiso 1 1 calc R . .
C71 C 0.18978(17) 0.2113(3) 0.8490(2) 0.0332(12) Uani 1 1 d U . .
H71 H 0.1977 0.2360 0.8789 0.040 Uiso 1 1 calc R . .
C70 C 0.20469(17) 0.2632(3) 0.8102(2) 0.0325(12) Uani 1 1 d U . .
H70 H 0.2223 0.3253 0.8132 0.039 Uiso 1 1 calc R . .
C69 C 0.19397(16) 0.2249(3) 0.76730(19) 0.0284(11) Uani 1 1 d U . .
H69 H 0.2049 0.2605 0.7407 0.034 Uiso 1 1 calc R . .
C68 C 0.06360(16) 0.3559(3) 0.56976(18) 0.0235(10) Uani 1 1 d U . .
H68 H 0.0434 0.3590 0.5976 0.028 Uiso 1 1 calc R . .
C67 C 0.04296(17) 0.3997(3) 0.53049(19) 0.0283(11) Uani 1 1 d U . .
H67 H 0.0094 0.4340 0.5315 0.034 Uiso 1 1 calc R . .
C66 C 0.07117(18) 0.3934(3) 0.49044(19) 0.0312(11) Uani 1 1 d U . .
H66 H 0.0572 0.4225 0.4631 0.037 Uiso 1 1 calc R . .
C65 C 0.12065(18) 0.3440(3) 0.48950(18) 0.0298(11) Uani 1 1 d U . .
H65 H 0.1408 0.3391 0.4617 0.036 Uiso 1 1 calc R . .
C64 C 0.13987(16) 0.3024(3) 0.52963(17) 0.0222(10) Uani 1 1 d U . .
C63 C 0.19148(17) 0.2475(3) 0.53301(19) 0.0291(11) Uani 1 1 d U . .
C62 C 0.22708(18) 0.2343(3) 0.4965(2) 0.0390(13) Uani 1 1 d U . .
H62 H 0.2195 0.2613 0.4669 0.047 Uiso 1 1 calc R . .
C61 C 0.27395(17) 0.1807(4) 0.5042(2) 0.0437(14) Uani 1 1 d U . .
H61 H 0.2994 0.1717 0.4800 0.052 Uiso 1 1 calc R . .
C60 C 0.28360(18) 0.1407(3) 0.5468(2) 0.0360(13) Uani 1 1 d U . .
H60 H 0.3153 0.1026 0.5522 0.043 Uiso 1 1 calc R . .
C59 C 0.24737(16) 0.1561(3) 0.58113(19) 0.0300(12) Uani 1 1 d U . .
H59 H 0.2541 0.1279 0.6106 0.036 Uiso 1 1 calc R . .
C79 C -0.13639(17) 0.3830(4) 0.7758(2) 0.0363(12) Uani 1 1 d U . .
C80 C -0.16490(18) 0.3104(4) 0.8080(2) 0.0403(13) Uani 1 1 d U . .
H80A H -0.1949 0.3440 0.8237 0.060 Uiso 1 1 calc R . .
H80B H -0.1390 0.2858 0.8310 0.060 Uiso 1 1 calc R . .
H80C H -0.1791 0.2549 0.7900 0.060 Uiso 1 1 calc R . .
C81 C -0.1144(3) 0.4693(4) 0.8044(3) 0.072(2) Uani 1 1 d U . .
H81A H -0.1442 0.5005 0.8213 0.108 Uiso 1 1 calc R . .
H81B H -0.0975 0.5178 0.7839 0.108 Uiso 1 1 calc R . .
H81C H -0.0874 0.4447 0.8264 0.108 Uiso 1 1 calc R . .
C82 C -0.1776(2) 0.4191(5) 0.7396(3) 0.073(2) Uani 1 1 d U . .
H82A H -0.2085 0.4498 0.7552 0.110 Uiso 1 1 calc R . .
H82B H -0.1902 0.3629 0.7212 0.110 Uiso 1 1 calc R . .
H82C H -0.1602 0.4676 0.7193 0.110 Uiso 1 1 calc R . .
C83 C 0.07794(19) -0.2734(4) 0.4656(2) 0.0370(12) Uani 1 1 d U . .
C84 C 0.0262(2) -0.3292(4) 0.4785(2) 0.0435(14) Uani 1 1 d U . .
H84A H 0.0305 -0.3589 0.5091 0.065 Uiso 1 1 calc R . .
H84B H 0.0193 -0.3811 0.4557 0.065 Uiso 1 1 calc R . .
H84C H -0.0045 -0.2831 0.4790 0.065 Uiso 1 1 calc R . .
C85 C 0.1258(2) -0.3484(4) 0.4637(2) 0.0515(16) Uani 1 1 d U . .
H85A H 0.1307 -0.3785 0.4941 0.077 Uiso 1 1 calc R . .
H85B H 0.1590 -0.3139 0.4547 0.077 Uiso 1 1 calc R . .
H85C H 0.1176 -0.4000 0.4410 0.077 Uiso 1 1 calc R . .
C86 C 0.0709(2) -0.2281(4) 0.4179(2) 0.0466(14) Uani 1 1 d U . .
H86A H 0.1040 -0.1924 0.4094 0.070 Uiso 1 1 calc R . .
H86B H 0.0402 -0.1822 0.4182 0.070 Uiso 1 1 calc R . .
H86C H 0.0641 -0.2806 0.3954 0.070 Uiso 1 1 calc R . .
C87 C 0.24380(19) 0.3798(4) 0.6581(2) 0.0452(15) Uani 1 1 d U . .
H87A H 0.2534 0.3129 0.6693 0.054 Uiso 1 1 calc R . .
H87B H 0.2440 0.4250 0.6849 0.054 Uiso 1 1 calc R . .
C88 C 0.2849(2) 0.4126(4) 0.6247(3) 0.0642(19) Uani 1 1 d U . .
H88A H 0.3207 0.4127 0.6394 0.096 Uiso 1 1 calc R . .
H88B H 0.2762 0.4795 0.6141 0.096 Uiso 1 1 calc R . .
H88C H 0.2853 0.3675 0.5982 0.096 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn2 O1 1.792(3) . ?
Mn2 O5 1.930(3) . ?
Mn2 N3 2.040(4) . ?
Mn2 N4 2.048(4) . ?
Mn2 O3 2.205(3) . ?
Mn2 O7 2.302(3) . ?
Mn2 Mn1 3.0990(9) . ?
Mn1 O1 1.779(3) . ?
Mn1 O2 1.940(3) . ?
Mn1 N2 2.057(4) . ?
Mn1 N1 2.063(4) . ?
Mn1 O4 2.143(3) . ?
Mn1 O6 2.232(3) . ?
N4 C34 1.343(5) . ?
N4 C30 1.368(6) . ?
N3 C25 1.324(5) . ?
N3 C29 1.356(6) . ?
N2 C24 1.337(5) . ?
N2 C20 1.349(6) . ?
N1 C15 1.333(5) . ?
N1 C19 1.353(6) . ?
O3 C1 1.246(5) . ?
O2 C1 1.294(5) . ?
O5 C8 1.285(5) . ?
O4 C8 1.256(5) . ?
C1 C2 1.486(6) . ?
C2 C7 1.378(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 C35 1.537(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.469(6) . ?
C9 C10 1.377(7) . ?
C9 C14 1.398(6) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(7) . ?
C12 C39 1.531(7) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C34 C33 1.364(6) . ?
C34 H34 0.9500 . ?
C33 C32 1.358(8) . ?
C33 H33 0.9500 . ?
C32 C31 1.382(7) . ?
C32 H32 0.9500 . ?
C31 C30 1.376(7) . ?
C31 H31 0.9500 . ?
C30 C29 1.473(6) . ?
C29 C28 1.374(7) . ?
C28 C27 1.374(7) . ?
C28 H28 0.9500 . ?
C27 C26 1.374(8) . ?
C27 H27 0.9500 . ?
C26 C25 1.404(7) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C24 C23 1.392(7) . ?
C24 H24 0.9500 . ?
C23 C22 1.362(7) . ?
C23 H23 0.9500 . ?
C22 C21 1.384(6) . ?
C22 H22 0.9500 . ?
C21 C20 1.385(7) . ?
C21 H21 0.9500 . ?
C20 C19 1.479(6) . ?
C19 C18 1.380(7) . ?
C18 C17 1.365(6) . ?
C18 H18 0.9500 . ?
C17 C16 1.377(8) . ?
C17 H17 0.9500 . ?
C16 C15 1.393(7) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C35 C38 1.525(7) . ?
C35 C37 1.529(8) . ?
C35 C36 1.547(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.526(7) . ?
C39 C40 1.542(6) . ?
C39 C42 1.544(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O6 C43' 1.398(18) . ?
O6 C43 1.461(10) . ?
O6 H600 0.896(9) . ?
C43 C44 1.472(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43' C44' 1.41(3) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
O7 Cl1 1.432(8) . ?
O7 Cl1' 1.448(9) . ?
Cl1 O10 1.415(10) . ?
Cl1 O8 1.424(9) . ?
Cl1 O9 1.465(15) . ?
Cl1' O8' 1.402(10) . ?
Cl1' O10' 1.432(17) . ?
Cl1' O9' 1.432(11) . ?
Cl2 O12' 1.367(7) . ?
Cl2 O14 1.381(6) . ?
Cl2 O13' 1.410(7) . ?
Cl2 O13 1.416(5) . ?
Cl2 O11' 1.425(7) . ?
Cl2 O11 1.426(6) . ?
Cl2 O14' 1.444(7) . ?
Cl2 O12 1.446(6) . ?
Mn4 O15 1.788(3) . ?
Mn4 O19 1.944(3) . ?
Mn4 N8 2.050(4) . ?
Mn4 N7 2.062(4) . ?
Mn4 O17 2.186(3) . ?
Mn4 O21 2.286(3) . ?
Mn4 Mn3 3.1130(9) . ?
Mn3 O15 1.785(3) . ?
Mn3 O16 1.935(3) . ?
Mn3 N6 2.055(4) . ?
Mn3 N5 2.064(4) . ?
Mn3 O18 2.150(3) . ?
Mn3 O20 2.223(3) . ?
N8 C78 1.323(5) . ?
N8 C74 1.355(6) . ?
N7 C73 1.341(6) . ?
N7 C69 1.341(6) . ?
N6 C68 1.345(5) . ?
N6 C64 1.354(6) . ?
N5 C63 1.343(6) . ?
N5 C59 1.347(5) . ?
Cl3 O23 1.424(3) . ?
Cl3 O22 1.435(3) . ?
Cl3 O24 1.439(3) . ?
Cl3 O21 1.461(3) . ?
Cl4 O26 1.421(3) . ?
Cl4 O27 1.422(4) . ?
Cl4 O25 1.433(4) . ?
Cl4 O28 1.452(3) . ?
O17 C45 1.254(5) . ?
O16 C45 1.282(5) . ?
O19 C52 1.282(6) . ?
O18 C52 1.248(5) . ?
O20 C87 1.445(6) . ?
O20 H200 0.902(8) . ?
C45 C46 1.490(6) . ?
C46 C47 1.363(6) . ?
C46 C51 1.407(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(7) . ?
C49 C79 1.536(6) . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.476(7) . ?
C53 C54 1.383(7) . ?
C53 C58 1.399(6) . ?
C54 C55 1.378(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(7) . ?
C56 C83 1.518(7) . ?
C57 C58 1.374(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C78 C77 1.391(7) . ?
C78 H78 0.9500 . ?
C77 C76 1.364(7) . ?
C77 H77 0.9500 . ?
C76 C75 1.379(7) . ?
C76 H76 0.9500 . ?
C75 C74 1.385(7) . ?
C75 H75 0.9500 . ?
C74 C73 1.484(6) . ?
C73 C72 1.371(7) . ?
C72 C71 1.380(7) . ?
C72 H72 0.9500 . ?
C71 C70 1.375(7) . ?
C71 H71 0.9500 . ?
C70 C69 1.375(7) . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
C68 C67 1.381(7) . ?
C68 H68 0.9500 . ?
C67 C66 1.357(7) . ?
C67 H67 0.9500 . ?
C66 C65 1.392(6) . ?
C66 H66 0.9500 . ?
C65 C64 1.377(7) . ?
C65 H65 0.9500 . ?
C64 C63 1.477(6) . ?
C63 C62 1.388(7) . ?
C62 C61 1.383(6) . ?
C62 H62 0.9500 . ?
C61 C60 1.370(8) . ?
C61 H61 0.9500 . ?
C60 C59 1.354(7) . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
C79 C80 1.527(7) . ?
C79 C81 1.532(8) . ?
C79 C82 1.542(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C86 1.524(8) . ?
C83 C84 1.530(7) . ?
C83 C85 1.558(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.472(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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 Mn2 O5 96.89(14) . . ?
O1 Mn2 N3 91.81(15) . . ?
O5 Mn2 N3 171.24(14) . . ?
O1 Mn2 N4 170.79(15) . . ?
O5 Mn2 N4 92.06(14) . . ?
N3 Mn2 N4 79.21(15) . . ?
O1 Mn2 O3 98.55(11) . . ?
O5 Mn2 O3 93.39(11) . . ?
N3 Mn2 O3 86.31(12) . . ?
N4 Mn2 O3 83.03(11) . . ?
O1 Mn2 O7 98.42(11) . . ?
O5 Mn2 O7 88.24(12) . . ?
N3 Mn2 O7 89.46(12) . . ?
N4 Mn2 O7 79.62(12) . . ?
O3 Mn2 O7 162.62(12) . . ?
O1 Mn2 Mn1 29.69(9) . . ?
O5 Mn2 Mn1 82.70(9) . . ?
N3 Mn2 Mn1 105.56(11) . . ?
N4 Mn2 Mn1 155.56(9) . . ?
O3 Mn2 Mn1 73.53(8) . . ?
O7 Mn2 Mn1 123.81(9) . . ?
O1 Mn1 O2 98.34(13) . . ?
O1 Mn1 N2 172.44(14) . . ?
O2 Mn1 N2 89.21(13) . . ?
O1 Mn1 N1 93.46(14) . . ?
O2 Mn1 N1 166.70(13) . . ?
N2 Mn1 N1 78.99(14) . . ?
O1 Mn1 O4 92.90(12) . . ?
O2 Mn1 O4 95.59(11) . . ?
N2 Mn1 O4 86.69(12) . . ?
N1 Mn1 O4 89.87(12) . . ?
O1 Mn1 O6 92.96(12) . . ?
O2 Mn1 O6 87.34(11) . . ?
N2 Mn1 O6 86.99(12) . . ?
N1 Mn1 O6 85.95(12) . . ?
O4 Mn1 O6 173.00(13) . . ?
O1 Mn1 Mn2 29.92(8) . . ?
O2 Mn1 Mn2 79.98(9) . . ?
N2 Mn1 Mn2 154.36(9) . . ?
N1 Mn1 Mn2 113.29(10) . . ?
O4 Mn1 Mn2 71.49(8) . . ?
O6 Mn1 Mn2 115.36(9) . . ?
C34 N4 C30 118.9(4) . . ?
C34 N4 Mn2 125.4(3) . . ?
C30 N4 Mn2 115.7(3) . . ?
C25 N3 C29 119.5(4) . . ?
C25 N3 Mn2 124.8(4) . . ?
C29 N3 Mn2 115.7(3) . . ?
C24 N2 C20 119.1(4) . . ?
C24 N2 Mn1 125.0(3) . . ?
C20 N2 Mn1 115.8(3) . . ?
C15 N1 C19 120.9(4) . . ?
C15 N1 Mn1 123.9(3) . . ?
C19 N1 Mn1 115.1(3) . . ?
Mn1 O1 Mn2 120.39(14) . . ?
C1 O3 Mn2 123.8(2) . . ?
C1 O2 Mn1 128.8(2) . . ?
C8 O5 Mn2 125.9(3) . . ?
C8 O4 Mn1 128.8(3) . . ?
O3 C1 O2 124.6(4) . . ?
O3 C1 C2 120.9(4) . . ?
O2 C1 C2 114.5(3) . . ?
C7 C2 C3 118.5(4) . . ?
C7 C2 C1 120.9(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C35 123.4(4) . . ?
C6 C5 C35 119.5(4) . . ?
C7 C6 C5 122.7(4) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O4 C8 O5 123.7(4) . . ?
O4 C8 C9 118.9(4) . . ?
O5 C8 C9 117.4(4) . . ?
C10 C9 C14 118.3(4) . . ?
C10 C9 C8 120.8(4) . . ?
C14 C9 C8 120.9(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C39 120.0(4) . . ?
C11 C12 C39 122.3(4) . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N4 C34 C33 122.3(5) . . ?
N4 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 118.1(5) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N4 C30 C31 120.9(4) . . ?
N4 C30 C29 113.8(4) . . ?
C31 C30 C29 125.3(5) . . ?
N3 C29 C28 121.2(4) . . ?
N3 C29 C30 115.2(4) . . ?
C28 C29 C30 123.5(5) . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N3 C25 C26 121.7(5) . . ?
N3 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
N2 C24 C23 122.3(5) . . ?
N2 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C21 C20 118.8(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N2 C20 C21 121.2(4) . . ?
N2 C20 C19 114.7(4) . . ?
C21 C20 C19 124.1(4) . . ?
N1 C19 C18 120.6(4) . . ?
N1 C19 C20 115.2(4) . . ?
C18 C19 C20 124.2(5) . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N1 C15 C16 119.9(5) . . ?
N1 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C38 C35 C37 107.9(4) . . ?
C38 C35 C5 112.6(4) . . ?
C37 C35 C5 109.3(4) . . ?
C38 C35 C36 107.7(4) . . ?
C37 C35 C36 110.2(4) . . ?
C5 C35 C36 109.0(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C12 111.8(4) . . ?
C41 C39 C40 108.7(4) . . ?
C12 C39 C40 107.9(4) . . ?
C41 C39 C42 108.6(4) . . ?
C12 C39 C42 110.0(4) . . ?
C40 C39 C42 109.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43' O6 Mn1 134.5(9) . . ?
C43 O6 Mn1 126.6(4) . . ?
C43' O6 H600 100(3) . . ?
C43 O6 H600 106(3) . . ?
Mn1 O6 H600 123(3) . . ?
O6 C43 C44 110.4(9) . . ?
O6 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O6 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C43' C44' 122.9(19) . . ?
O6 C43' H43C 106.6 . . ?
C44' C43' H43C 106.6 . . ?
O6 C43' H43D 106.6 . . ?
C44' C43' H43D 106.6 . . ?
H43C C43' H43D 106.6 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
Cl1 O7 Mn2 127.7(3) . . ?
Cl1' O7 Mn2 131.9(4) . . ?
O10 Cl1 O8 107.9(6) . . ?
O10 Cl1 O7 111.2(5) . . ?
O8 Cl1 O7 106.0(5) . . ?
O10 Cl1 O9 112.6(7) . . ?
O8 Cl1 O9 110.6(8) . . ?
O7 Cl1 O9 108.3(6) . . ?
O8' Cl1' O10' 108.6(8) . . ?
O8' Cl1' O9' 110.9(7) . . ?
O10' Cl1' O9' 110.5(9) . . ?
O8' Cl1' O7 112.7(6) . . ?
O10' Cl1' O7 107.8(8) . . ?
O9' Cl1' O7 106.2(6) . . ?
O12' Cl2 O13' 113.3(7) . . ?
O14 Cl2 O13 111.2(5) . . ?
O12' Cl2 O11' 111.2(7) . . ?
O14 Cl2 O11' 132.0(8) . . ?
O13' Cl2 O11' 108.7(7) . . ?
O13 Cl2 O11' 97.0(12) . . ?
O12' Cl2 O11 111.2(8) . . ?
O14 Cl2 O11 111.8(5) . . ?
O13 Cl2 O11 109.2(5) . . ?
O12' Cl2 O14' 110.2(6) . . ?
O13' Cl2 O14' 106.8(7) . . ?
O13 Cl2 O14' 100.1(9) . . ?
O11' Cl2 O14' 106.3(6) . . ?
O11 Cl2 O14' 88.1(7) . . ?
O14 Cl2 O12 110.5(5) . . ?
O13 Cl2 O12 108.0(5) . . ?
O11 Cl2 O12 105.9(4) . . ?
O15 Mn4 O19 97.23(14) . . ?
O15 Mn4 N8 170.78(15) . . ?
O19 Mn4 N8 91.93(14) . . ?
O15 Mn4 N7 92.52(15) . . ?
O19 Mn4 N7 170.04(14) . . ?
N8 Mn4 N7 78.30(15) . . ?
O15 Mn4 O17 96.06(11) . . ?
O19 Mn4 O17 92.24(12) . . ?
N8 Mn4 O17 84.59(12) . . ?
N7 Mn4 O17 88.76(13) . . ?
O15 Mn4 O21 87.55(11) . . ?
O19 Mn4 O21 90.78(12) . . ?
N8 Mn4 O21 91.29(11) . . ?
N7 Mn4 O21 87.57(12) . . ?
O17 Mn4 O21 174.97(13) . . ?
O15 Mn4 Mn3 29.35(9) . . ?
O19 Mn4 Mn3 81.61(9) . . ?
N8 Mn4 Mn3 155.38(9) . . ?
N7 Mn4 Mn3 108.09(10) . . ?
O17 Mn4 Mn3 72.03(8) . . ?
O21 Mn4 Mn3 112.42(8) . . ?
O15 Mn3 O16 98.16(14) . . ?
O15 Mn3 N6 171.38(14) . . ?
O16 Mn3 N6 90.43(13) . . ?
O15 Mn3 N5 92.90(14) . . ?
O16 Mn3 N5 168.80(15) . . ?
N6 Mn3 N5 78.54(14) . . ?
O15 Mn3 O18 94.69(12) . . ?
O16 Mn3 O18 92.15(12) . . ?
N6 Mn3 O18 85.72(12) . . ?
N5 Mn3 O18 85.15(13) . . ?
O15 Mn3 O20 92.06(12) . . ?
O16 Mn3 O20 94.99(11) . . ?
N6 Mn3 O20 86.39(13) . . ?
N5 Mn3 O20 86.35(13) . . ?
O18 Mn3 O20 169.39(13) . . ?
O15 Mn3 Mn4 29.41(9) . . ?
O16 Mn3 Mn4 81.22(9) . . ?
N6 Mn3 Mn4 155.30(9) . . ?
N5 Mn3 Mn4 108.06(10) . . ?
O18 Mn3 Mn4 71.51(9) . . ?
O20 Mn3 Mn4 117.34(9) . . ?
C78 N8 C74 119.1(4) . . ?
C78 N8 Mn4 124.5(3) . . ?
C74 N8 Mn4 116.0(3) . . ?
C73 N7 C69 119.5(4) . . ?
C73 N7 Mn4 116.7(3) . . ?
C69 N7 Mn4 123.8(3) . . ?
C68 N6 C64 119.3(4) . . ?
C68 N6 Mn3 124.8(3) . . ?
C64 N6 Mn3 115.8(3) . . ?
C63 N5 C59 119.1(4) . . ?
C63 N5 Mn3 116.1(3) . . ?
C59 N5 Mn3 124.8(3) . . ?
O23 Cl3 O22 110.76(19) . . ?
O23 Cl3 O24 110.03(19) . . ?
O22 Cl3 O24 109.7(2) . . ?
O23 Cl3 O21 108.60(18) . . ?
O22 Cl3 O21 109.01(19) . . ?
O24 Cl3 O21 108.66(19) . . ?
O26 Cl4 O27 109.0(2) . . ?
O26 Cl4 O25 110.2(3) . . ?
O27 Cl4 O25 112.3(3) . . ?
O26 Cl4 O28 107.3(2) . . ?
O27 Cl4 O28 109.1(2) . . ?
O25 Cl4 O28 108.9(2) . . ?
Mn3 O15 Mn4 121.24(15) . . ?
C45 O17 Mn4 126.9(2) . . ?
C45 O16 Mn3 126.6(3) . . ?
C52 O19 Mn4 125.2(3) . . ?
C52 O18 Mn3 126.7(3) . . ?
Cl3 O21 Mn4 129.97(17) . . ?
C87 O20 Mn3 123.0(3) . . ?
C87 O20 H200 105(3) . . ?
Mn3 O20 H200 122(3) . . ?
O17 C45 O16 124.8(4) . . ?
O17 C45 C46 118.1(4) . . ?
O16 C45 C46 117.1(4) . . ?
C47 C46 C51 118.9(4) . . ?
C47 C46 C45 121.6(4) . . ?
C51 C46 C45 119.4(4) . . ?
C46 C47 C48 121.3(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 117.0(4) . . ?
C50 C49 C79 120.5(4) . . ?
C48 C49 C79 122.5(4) . . ?
C51 C50 C49 123.3(4) . . ?
C51 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C50 C51 C46 118.9(4) . . ?
C50 C51 H51 120.6 . . ?
C46 C51 H51 120.6 . . ?
O18 C52 O19 125.2(4) . . ?
O18 C52 C53 118.0(4) . . ?
O19 C52 C53 116.8(4) . . ?
C54 C53 C58 118.2(5) . . ?
C54 C53 C52 120.1(4) . . ?
C58 C53 C52 121.7(5) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 122.1(5) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 116.4(5) . . ?
C57 C56 C83 120.6(4) . . ?
C55 C56 C83 123.0(5) . . ?
C58 C57 C56 122.1(4) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C57 C58 C53 120.5(5) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
N8 C78 C77 122.1(5) . . ?
N8 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C76 C77 C78 119.0(4) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C77 C76 C75 119.6(5) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C75 C74 118.8(5) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
N8 C74 C75 121.3(4) . . ?
N8 C74 C73 114.5(4) . . ?
C75 C74 C73 124.2(5) . . ?
N7 C73 C72 121.4(4) . . ?
N7 C73 C74 114.0(4) . . ?
C72 C73 C74 124.6(4) . . ?
C73 C72 C71 119.5(5) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C70 C71 C72 118.6(5) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
C69 C70 C71 119.7(5) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
N7 C69 C70 121.2(5) . . ?
N7 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
N6 C68 C67 121.6(4) . . ?
N6 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C66 C67 C68 119.3(4) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C66 C65 119.8(5) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C64 C65 C66 118.8(5) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
N6 C64 C65 121.2(4) . . ?
N6 C64 C63 114.8(4) . . ?
C65 C64 C63 124.0(4) . . ?
N5 C63 C62 121.3(4) . . ?
N5 C63 C64 114.7(4) . . ?
C62 C63 C64 124.0(5) . . ?
C61 C62 C63 118.3(5) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C60 C61 C62 119.9(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C59 C60 C61 119.2(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
N5 C59 C60 122.2(5) . . ?
N5 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C80 C79 C81 108.8(5) . . ?
C80 C79 C49 112.0(4) . . ?
C81 C79 C49 108.2(4) . . ?
C80 C79 C82 108.5(4) . . ?
C81 C79 C82 111.2(5) . . ?
C49 C79 C82 108.1(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C56 C83 C86 112.2(4) . . ?
C56 C83 C84 108.7(4) . . ?
C86 C83 C84 109.0(4) . . ?
C56 C83 C85 109.9(4) . . ?
C86 C83 C85 108.4(5) . . ?
C84 C83 C85 108.6(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O20 C87 C88 112.4(5) . . ?
O20 C87 H87A 109.1 . . ?
C88 C87 H87A 109.1 . . ?
O20 C87 H87B 109.1 . . ?
C88 C87 H87B 109.1 . . ?
H87A C87 H87B 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        22.98
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.056
