# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440

_publ_contact_author_name        
'Xiaoping Shen' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
;
School of Chemistry and Chemical Engineering, Jiangsu University,
Zhenjiang,212013, China
;

_publ_contact_author_email       xiaopingshen@163.com
_publ_contact_author_fax         ' (+86)511-88791800'
_publ_contact_author_phone       ' (+86)511-88791800'

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Syntheses, Crystal Structures and Magnetic Properties of Two Low-dimensional
Cyano-bridged CrIII-MnII/III Assemblies
;
_publ_section_title_footnote     # remove if not required
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Xiaoping Shen'
;
School of Chemistry and Chemical Engineering, JiangsuUniversity,
Zhenjiang,212013, China
;
.
'Qian Zhang'
;
School of Chemistry and Chemical Engineering, JiangsuUniversity,
Zhenjiang,212013, China
;
.
'HongBo Zhou'
;
School of Chemistry and Chemical Engineering, JiangsuUniversity,
Zhenjiang,212013, China
;
.
'Hu Zhou'
;
Schoolof Material Science and Engineering, JiangsuUniversity of Science and
Technology, Zhenjiang 212003, China
;
.
'AiHua Yuan'
;
Schoolof Material Science and Engineering, JiangsuUniversity of Science and
Technology, Zhenjiang 212003, China
;
.

#==============================================================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 853097'
#TrackingRef '- crystal-data.cif'

_audit_update_record             
;
2011-11-08 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C23 H16 Cr Mn N8 O2, 2(C19 H24 Mn N2 O4), H4 O2'
_chemical_formula_sum            'C61 H68 Cr Mn3 N12 O12'
_chemical_formula_weight         1378.09

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'
Cr Cr 0.3209 0.6236 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.4784(14)
_cell_length_b                   17.878(2)
_cell_length_c                   18.9670(18)
_cell_angle_alpha                71.1980(10)
_cell_angle_beta                 87.749(3)
_cell_angle_gamma                76.002(2)
_cell_volume                     3260.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4184
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.05

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1426
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25060
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11889
_reflns_number_gt                8303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/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         11889
_refine_ls_number_parameters     824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
C1 C 0.4574(3) 0.36208(19) 0.30037(17) 0.0396(7) Uani 1 1 d . . .
C2 C 0.5920(3) 0.3414(2) 0.31661(18) 0.0481(8) Uani 1 1 d . . .
H2 H 0.6388 0.3816 0.3031 0.058 Uiso 1 1 calc R . .
C3 C 0.6567(4) 0.2613(2) 0.3528(2) 0.0560(10) Uani 1 1 d . . .
H3 H 0.7467 0.2477 0.3638 0.067 Uiso 1 1 calc R . .
C4 C 0.5859(3) 0.2011(2) 0.37276(19) 0.0539(9) Uani 1 1 d . . .
H4 H 0.6287 0.1472 0.3971 0.065 Uiso 1 1 calc R . .
C5 C 0.4506(3) 0.2224(2) 0.3560(2) 0.0506(9) Uani 1 1 d . . .
H5 H 0.4034 0.1824 0.3690 0.061 Uiso 1 1 calc R . .
C6 C 0.3860(3) 0.30297(19) 0.31987(16) 0.0385(7) Uani 1 1 d . . .
C7 C 0.2457(3) 0.3156(2) 0.30850(18) 0.0453(8) Uani 1 1 d . . .
H7 H 0.2092 0.2707 0.3222 0.054 Uiso 1 1 calc R . .
C8 C 0.0315(3) 0.39852(19) 0.26136(19) 0.0436(8) Uani 1 1 d . . .
H8 H 0.0262 0.4043 0.2083 0.052 Uiso 1 1 calc R . .
C9 C -0.0473(3) 0.4771(2) 0.26868(18) 0.0433(8) Uani 1 1 d . . .
H9A H -0.1306 0.4939 0.2407 0.052 Uiso 1 1 calc R . .
H9B H -0.0652 0.4707 0.3206 0.052 Uiso 1 1 calc R . .
C10 C -0.0302(3) 0.61737(18) 0.21184(15) 0.0343(6) Uani 1 1 d . . .
H10 H -0.1217 0.6315 0.2085 0.041 Uiso 1 1 calc R . .
C11 C 0.0373(3) 0.68142(19) 0.18717(17) 0.0387(7) Uani 1 1 d . . .
C12 C -0.0464(3) 0.76128(19) 0.15737(17) 0.0403(7) Uani 1 1 d . . .
H12 H -0.1373 0.7690 0.1546 0.048 Uiso 1 1 calc R . .
C13 C 0.0108(3) 0.8269(2) 0.13261(17) 0.0397(7) Uani 1 1 d . . .
H13 H -0.0429 0.8793 0.1139 0.048 Uiso 1 1 calc R . .
C14 C 0.1456(3) 0.8164(2) 0.13516(18) 0.0420(7) Uani 1 1 d . . .
H14 H 0.1815 0.8614 0.1175 0.050 Uiso 1 1 calc R . .
C15 C 0.2291(3) 0.73798(19) 0.16427(18) 0.0433(8) Uani 1 1 d . . .
H15 H 0.3199 0.7311 0.1665 0.052 Uiso 1 1 calc R . .
C16 C 0.1738(3) 0.6695(2) 0.19024(16) 0.0388(7) Uani 1 1 d . . .
C17 C -0.0348(3) 0.33121(19) 0.30154(19) 0.0432(7) Uani 1 1 d . . .
H17A H 0.0031 0.2838 0.2876 0.065 Uiso 1 1 calc R . .
H17B H -0.1272 0.3488 0.2882 0.065 Uiso 1 1 calc R . .
H17C H -0.0224 0.3183 0.3544 0.065 Uiso 1 1 calc R . .
C18 C 0.1403(3) 0.48976(18) 0.42164(16) 0.0350(7) Uani 1 1 d . . .
C19 C -0.1332(3) 0.5714(2) 0.41445(17) 0.0405(7) Uani 1 1 d . . .
C20 C -0.0472(3) 0.39568(19) 0.49123(15) 0.0344(7) Uani 1 1 d . . .
C21 C 0.1359(3) 0.49573(17) 0.07913(16) 0.0317(6) Uani 1 1 d . . .
C22 C -0.0546(3) 0.4024(2) 0.07496(17) 0.0389(7) Uani 1 1 d . . .
C23 C -0.1429(3) 0.5753(2) 0.04130(19) 0.0463(8) Uani 1 1 d . . .
C24 C 0.5192(3) 0.8671(2) 0.43646(19) 0.0457(8) Uani 1 1 d . . .
C25 C 0.5610(3) 0.9328(2) 0.44439(18) 0.0418(7) Uani 1 1 d . . .
H25 H 0.5034 0.9841 0.4315 0.050 Uiso 1 1 calc R . .
C26 C 0.6850(3) 0.9221(2) 0.47065(18) 0.0449(8) Uani 1 1 d . . .
H26 H 0.7110 0.9674 0.4734 0.054 Uiso 1 1 calc R . .
C27 C 0.7733(3) 0.8483(2) 0.49323(19) 0.0443(8) Uani 1 1 d . . .
H27 H 0.8572 0.8434 0.5113 0.053 Uiso 1 1 calc R . .
C28 C 0.7354(3) 0.7799(2) 0.48873(17) 0.0429(7) Uani 1 1 d . . .
H28 H 0.7935 0.7287 0.5044 0.051 Uiso 1 1 calc R . .
C29 C 0.6069(3) 0.7898(2) 0.45982(19) 0.0456(8) Uani 1 1 d . . .
C30 C 0.5717(3) 0.71499(19) 0.46148(17) 0.0389(7) Uani 1 1 d . . .
H30 H 0.6315 0.6656 0.4839 0.047 Uiso 1 1 calc R . .
C31 C 0.4457(3) 0.6311(2) 0.44006(19) 0.0451(8) Uani 1 1 d . . .
H31 H 0.5310 0.5967 0.4341 0.054 Uiso 1 1 calc R . .
C32 C 0.3515(3) 0.6427(2) 0.37590(19) 0.0452(8) Uani 1 1 d . . .
H32A H 0.3998 0.6433 0.3311 0.054 Uiso 1 1 calc R . .
H32B H 0.3078 0.5984 0.3882 0.054 Uiso 1 1 calc R . .
C33 C 0.1295(3) 0.7303(2) 0.34635(17) 0.0418(7) Uani 1 1 d . . .
H33 H 0.1035 0.6840 0.3468 0.050 Uiso 1 1 calc R . .
C34 C 0.0302(3) 0.8065(2) 0.32668(18) 0.0451(8) Uani 1 1 d . . .
C35 C -0.0977(3) 0.8002(2) 0.31756(18) 0.0446(8) Uani 1 1 d . . .
H35 H -0.1166 0.7497 0.3272 0.054 Uiso 1 1 calc R . .
C36 C -0.1958(3) 0.8715(2) 0.29371(19) 0.0457(8) Uani 1 1 d . . .
H36 H -0.2819 0.8684 0.2879 0.055 Uiso 1 1 calc R . .
C37 C -0.1692(3) 0.9475(2) 0.27818(18) 0.0456(8) Uani 1 1 d . . .
H37 H -0.2368 0.9944 0.2613 0.055 Uiso 1 1 calc R . .
C38 C -0.0397(3) 0.9537(2) 0.28803(18) 0.0432(8) Uani 1 1 d . . .
H38 H -0.0202 1.0043 0.2761 0.052 Uiso 1 1 calc R . .
C39 C 0.0593(3) 0.8811(2) 0.31642(18) 0.0446(8) Uani 1 1 d . . .
C40 C 0.4020(3) 0.59673(19) 0.51453(18) 0.0409(7) Uani 1 1 d . . .
H40A H 0.4732 0.5832 0.5503 0.061 Uiso 1 1 calc R . .
H40B H 0.3741 0.5484 0.5177 0.061 Uiso 1 1 calc R . .
H40C H 0.3297 0.6358 0.5249 0.061 Uiso 1 1 calc R . .
C41 C 0.4209(3) 0.8796(2) 0.21318(18) 0.0437(7) Uani 1 1 d . . .
H41A H 0.3299 0.9079 0.2101 0.066 Uiso 1 1 calc R . .
H41B H 0.4389 0.8581 0.1726 0.066 Uiso 1 1 calc R . .
H41C H 0.4751 0.9167 0.2105 0.066 Uiso 1 1 calc R . .
C42 C 0.1264(3) 0.87811(19) 0.49870(18) 0.0457(8) Uani 1 1 d . . .
H42A H 0.1913 0.9093 0.4918 0.068 Uiso 1 1 calc R . .
H42B H 0.0981 0.8667 0.5490 0.068 Uiso 1 1 calc R . .
H42C H 0.0523 0.9086 0.4648 0.068 Uiso 1 1 calc R . .
C43 C 0.4640(3) 0.1354(2) 0.19748(18) 0.0446(8) Uani 1 1 d . . .
C44 C 0.4291(3) 0.0665(2) 0.25163(18) 0.0435(7) Uani 1 1 d . . .
H44 H 0.4923 0.0185 0.2736 0.052 Uiso 1 1 calc R . .
C45 C 0.2970(3) 0.0743(2) 0.27005(18) 0.0431(7) Uani 1 1 d . . .
H45 H 0.2721 0.0302 0.3041 0.052 Uiso 1 1 calc R . .
C46 C 0.2010(3) 0.14701(19) 0.23850(19) 0.0438(8) Uani 1 1 d . . .
H46 H 0.1145 0.1502 0.2529 0.053 Uiso 1 1 calc R . .
C47 C 0.2314(3) 0.2128(2) 0.18743(19) 0.0465(8) Uani 1 1 d . . .
H47 H 0.1663 0.2600 0.1659 0.056 Uiso 1 1 calc R . .
C48 C 0.3651(3) 0.20816(19) 0.16742(19) 0.0420(7) Uani 1 1 d . . .
C49 C 0.3947(3) 0.2816(2) 0.11617(17) 0.0439(7) Uani 1 1 d . . .
H49 H 0.3271 0.3288 0.1025 0.053 Uiso 1 1 calc R . .
C50 C 0.5258(3) 0.3649(2) 0.03889(18) 0.0443(8) Uani 1 1 d . . .
H50 H 0.4413 0.3965 0.0127 0.053 Uiso 1 1 calc R . .
C51 C 0.6249(3) 0.3486(2) -0.01821(19) 0.0487(8) Uani 1 1 d . . .
H51A H 0.6630 0.3950 -0.0397 0.058 Uiso 1 1 calc R . .
H51B H 0.5822 0.3394 -0.0580 0.058 Uiso 1 1 calc R . .
C52 C 0.8546(3) 0.2688(2) 0.00682(18) 0.0439(8) Uani 1 1 d . . .
H52 H 0.8770 0.3141 -0.0268 0.053 Uiso 1 1 calc R . .
C53 C 0.9573(3) 0.1972(2) 0.03950(19) 0.0448(8) Uani 1 1 d . . .
C54 C 1.0867(3) 0.2055(2) 0.02149(17) 0.0406(7) Uani 1 1 d . . .
H54 H 1.1009 0.2558 -0.0065 0.049 Uiso 1 1 calc R . .
C55 C 1.1895(3) 0.13968(19) 0.04528(17) 0.0409(7) Uani 1 1 d . . .
H55 H 1.2746 0.1454 0.0342 0.049 Uiso 1 1 calc R . .
C56 C 1.1694(3) 0.0623(2) 0.08671(18) 0.0428(7) Uani 1 1 d . . .
H56 H 1.2411 0.0175 0.1013 0.051 Uiso 1 1 calc R . .
C57 C 1.0439(3) 0.0525(2) 0.10584(18) 0.0417(7) Uani 1 1 d . . .
H57 H 1.0313 0.0016 0.1335 0.050 Uiso 1 1 calc R . .
C58 C 0.9346(3) 0.1214(2) 0.08250(19) 0.0464(8) Uani 1 1 d . . .
C59 C 0.5657(3) 0.4110(2) 0.08546(19) 0.0457(8) Uani 1 1 d . . .
H59A H 0.5293 0.3956 0.1338 0.069 Uiso 1 1 calc R . .
H59B H 0.5332 0.4685 0.0612 0.069 Uiso 1 1 calc R . .
H59C H 0.6600 0.3981 0.0909 0.069 Uiso 1 1 calc R . .
C60 C 0.6041(3) 0.05944(19) 0.03301(19) 0.0470(8) Uani 1 1 d . . .
H60A H 0.6962 0.0378 0.0464 0.070 Uiso 1 1 calc R . .
H60B H 0.5844 0.0481 -0.0110 0.070 Uiso 1 1 calc R . .
H60C H 0.5536 0.0346 0.0732 0.070 Uiso 1 1 calc R . .
C61 C 0.8662(4) 0.1716(2) 0.2292(2) 0.0503(8) Uani 1 1 d . . .
H61A H 0.9036 0.1945 0.2603 0.075 Uiso 1 1 calc R . .
H61B H 0.9338 0.1499 0.2005 0.075 Uiso 1 1 calc R . .
H61C H 0.8284 0.1288 0.2598 0.075 Uiso 1 1 calc R . .
Cr1 Cr 0.0000 0.5000 0.5000 0.03208(15) Uani 1 2 d S . .
Cr2 Cr 0.0000 0.5000 0.0000 0.03115(15) Uani 1 2 d S . .
Mn1 Mn 0.66407(5) 0.19216(3) 0.10117(3) 0.04561(13) Uani 1 1 d . . .
Mn2 Mn 0.32111(5) 0.80841(3) 0.38044(3) 0.04615(13) Uani 1 1 d . . .
Mn3 Mn 0.22274(4) 0.49356(3) 0.24863(3) 0.03940(12) Uani 1 1 d . . .
N1 N 0.1684(3) 0.38853(16) 0.27948(15) 0.0423(6) Uani 1 1 d . . .
N2 N 0.0303(2) 0.53901(16) 0.23914(15) 0.0398(6) Uani 1 1 d . . .
N3 N 0.2090(3) 0.48477(17) 0.37291(15) 0.0447(6) Uani 1 1 d . . .
N4 N -0.2066(3) 0.61417(16) 0.36532(15) 0.0411(6) Uani 1 1 d . . .
N5 N -0.0679(3) 0.33622(15) 0.48746(15) 0.0410(6) Uani 1 1 d . . .
N6 N 0.7316(2) 0.27326(16) 0.02196(14) 0.0404(6) Uani 1 1 d . . .
N7 N -0.0873(2) 0.34837(15) 0.11889(14) 0.0370(6) Uani 1 1 d . . .
N8 N -0.2208(3) 0.61572(17) 0.06350(15) 0.0447(6) Uani 1 1 d . . .
N9 N 0.4629(3) 0.71374(16) 0.43367(15) 0.0448(6) Uani 1 1 d . . .
N10 N 0.2528(3) 0.72160(16) 0.36350(15) 0.0429(6) Uani 1 1 d . . .
N13 N 0.5091(3) 0.28584(16) 0.08806(14) 0.0408(6) Uani 1 1 d . . .
N14 N 0.2034(2) 0.49387(17) 0.12505(15) 0.0429(6) Uani 1 1 d . . .
O1 O 0.40251(19) 0.44118(13) 0.26118(12) 0.0421(5) Uani 1 1 d . . .
O2 O 0.2578(2) 0.59676(13) 0.21833(12) 0.0420(5) Uani 1 1 d . . .
O3 O 0.3974(2) 0.88000(13) 0.40868(12) 0.0431(5) Uani 1 1 d . . .
O4 O 0.1819(2) 0.89090(13) 0.32460(12) 0.0458(5) Uani 1 1 d . . .
O5 O 0.4486(2) 0.81559(13) 0.28094(12) 0.0443(5) Uani 1 1 d . . .
H5B H 0.4541 0.7720 0.2709 0.053 Uiso 1 1 d R . .
O6 O 0.1907(2) 0.79158(13) 0.48239(12) 0.0461(5) Uani 1 1 d . . .
H6A H 0.1287 0.7715 0.4751 0.055 Uiso 1 1 d R . .
O7 O 0.5891(2) 0.12509(13) 0.18045(12) 0.0448(5) Uani 1 1 d . . .
O8 O 0.8165(2) 0.11029(14) 0.10210(13) 0.0491(6) Uani 1 1 d . . .
O9 O 0.5673(2) 0.15633(13) 0.01693(12) 0.0449(5) Uani 1 1 d . . .
H9C H 0.4726 0.1757 0.0176 0.054 Uiso 1 1 d R . .
O10 O 0.7733(2) 0.22907(14) 0.18362(12) 0.0476(6) Uani 1 1 d . . .
H10A H 0.8075 0.2674 0.1583 0.057 Uiso 1 1 d R . .
O11 O 0.0826(5) 0.0668(3) 0.3971(3) 0.0535(12) Uani 0.50 1 d P . .
H11C H 0.0730 0.0519 0.3597 0.064 Uiso 0.50 1 d PR . .
H11D H 0.1272 0.1026 0.3853 0.064 Uiso 0.50 1 d PR . .
O12 O 0.6148(4) 0.7502(3) 0.0963(2) 0.0448(10) Uani 0.50 1 d P . .
H12D H 0.5960 0.7052 0.1199 0.054 Uiso 0.50 1 d PR . .
H12B H 0.6473 0.7674 0.1266 0.067 Uiso 0.50 1 d PR . .
O13 O 0.5848(4) 0.5436(3) 0.2222(3) 0.0490(11) Uani 0.50 1 d P . .
H13B H 0.5728 0.5724 0.1764 0.074 Uiso 0.50 1 d PR . .
H13C H 0.5729 0.5746 0.2489 0.074 Uiso 0.50 1 d PR . .
O14 O 0.6132(4) 0.6856(2) 0.2490(2) 0.0398(10) Uiso 0.50 1 d P . .
H14D H 0.6049 0.6428 0.2411 0.048 Uiso 0.50 1 d PR . .
H14A H 0.6816 0.6988 0.2285 0.060 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0462(18) 0.0392(17) 0.0337(16) -0.0135(14) -0.0051(13) -0.0074(14)
C2 0.0453(19) 0.046(2) 0.0431(19) -0.0023(16) -0.0021(15) -0.0090(16)
C3 0.046(2) 0.050(2) 0.045(2) 0.0159(17) -0.0030(15) -0.0046(16)
C4 0.047(2) 0.044(2) 0.0413(19) 0.0139(16) 0.0054(15) 0.0042(16)
C5 0.053(2) 0.0353(18) 0.054(2) -0.0074(16) 0.0186(16) -0.0040(16)
C6 0.0477(18) 0.0421(18) 0.0259(15) -0.0128(13) -0.0028(13) -0.0080(14)
C7 0.0408(18) 0.048(2) 0.0436(19) -0.0134(16) -0.0032(14) -0.0047(15)
C8 0.0443(18) 0.0400(18) 0.0461(19) -0.0121(15) -0.0025(15) -0.0115(15)
C9 0.0372(17) 0.050(2) 0.0439(19) -0.0142(16) 0.0141(14) -0.0162(15)
C10 0.0372(16) 0.0383(17) 0.0287(15) -0.0121(13) 0.0076(12) -0.0109(13)
C11 0.0370(16) 0.0436(18) 0.0387(17) -0.0153(14) -0.0024(13) -0.0123(14)
C12 0.0430(17) 0.0436(18) 0.0347(17) -0.0088(14) -0.0105(13) -0.0146(15)
C13 0.0415(17) 0.0439(18) 0.0377(17) -0.0166(15) -0.0016(13) -0.0127(14)
C14 0.0405(17) 0.0477(19) 0.0411(18) -0.0136(15) 0.0023(14) -0.0181(15)
C15 0.0393(17) 0.0427(18) 0.0475(19) -0.0133(16) 0.0122(15) -0.0122(14)
C16 0.0365(16) 0.0440(18) 0.0327(16) -0.0077(14) 0.0077(13) -0.0112(14)
C17 0.0442(18) 0.0395(18) 0.0466(19) -0.0114(15) 0.0028(14) -0.0147(14)
C18 0.0278(15) 0.0451(18) 0.0347(16) -0.0103(14) 0.0007(13) -0.0171(13)
C19 0.0357(16) 0.0487(19) 0.0359(18) -0.0145(15) 0.0039(14) -0.0070(15)
C20 0.0373(16) 0.0454(18) 0.0257(15) -0.0130(13) 0.0048(12) -0.0182(14)
C21 0.0302(14) 0.0376(16) 0.0309(15) -0.0133(13) 0.0046(12) -0.0124(12)
C22 0.0435(17) 0.0445(18) 0.0336(16) -0.0127(15) 0.0047(13) -0.0200(15)
C23 0.0438(19) 0.050(2) 0.0411(19) -0.0156(16) -0.0001(15) -0.0035(16)
C24 0.0385(18) 0.0452(19) 0.053(2) -0.0149(16) 0.0091(15) -0.0112(15)
C25 0.0377(17) 0.0416(18) 0.0457(19) -0.0151(15) 0.0054(14) -0.0081(14)
C26 0.0477(19) 0.0416(18) 0.0453(19) -0.0141(15) 0.0003(15) -0.0103(15)
C27 0.0396(17) 0.0448(19) 0.051(2) -0.0187(16) -0.0029(15) -0.0087(15)
C28 0.0494(19) 0.0432(19) 0.0375(17) -0.0145(15) 0.0059(14) -0.0127(15)
C29 0.0432(18) 0.048(2) 0.048(2) -0.0149(16) 0.0097(15) -0.0170(16)
C30 0.0326(16) 0.0388(17) 0.0425(18) -0.0095(14) 0.0195(13) -0.0116(13)
C31 0.0411(18) 0.0434(19) 0.051(2) -0.0175(16) 0.0054(15) -0.0084(15)
C32 0.0477(19) 0.047(2) 0.0448(19) -0.0158(16) 0.0103(15) -0.0181(16)
C33 0.0451(18) 0.0470(19) 0.0344(17) -0.0141(14) 0.0124(13) -0.0135(15)
C34 0.0453(18) 0.048(2) 0.0404(18) -0.0115(16) 0.0049(14) -0.0120(16)
C35 0.0470(19) 0.0397(18) 0.0447(19) -0.0081(15) 0.0099(15) -0.0148(16)
C36 0.0437(18) 0.0397(18) 0.051(2) -0.0104(16) 0.0203(15) -0.0148(15)
C37 0.0504(19) 0.0434(19) 0.0398(18) -0.0074(15) -0.0006(15) -0.0131(16)
C38 0.0443(18) 0.0461(19) 0.0402(18) -0.0106(15) 0.0079(14) -0.0179(16)
C39 0.0439(18) 0.048(2) 0.0378(18) -0.0075(15) 0.0065(14) -0.0126(16)
C40 0.0423(17) 0.0377(17) 0.0480(19) -0.0181(15) 0.0064(14) -0.0140(14)
C41 0.0374(17) 0.0468(19) 0.0466(19) -0.0128(15) -0.0003(14) -0.0124(14)
C42 0.0418(18) 0.0401(18) 0.0413(18) -0.0124(15) -0.0187(14) 0.0177(14)
C43 0.049(2) 0.0398(18) 0.0420(19) -0.0105(15) 0.0077(15) -0.0101(15)
C44 0.0452(18) 0.0362(17) 0.0492(19) -0.0156(15) 0.0129(15) -0.0096(14)
C45 0.0453(18) 0.0395(18) 0.0449(19) -0.0178(15) 0.0115(15) -0.0072(15)
C46 0.0465(18) 0.0379(18) 0.050(2) -0.0185(15) 0.0157(15) -0.0109(15)
C47 0.052(2) 0.0419(19) 0.0450(19) -0.0151(16) 0.0164(15) -0.0107(16)
C48 0.0475(18) 0.0351(17) 0.0500(19) -0.0200(15) 0.0097(15) -0.0148(14)
C49 0.0471(19) 0.0470(19) 0.0349(17) -0.0111(15) 0.0060(14) -0.0098(15)
C50 0.0448(18) 0.0422(18) 0.0447(19) -0.0098(15) -0.0002(15) -0.0139(15)
C51 0.0449(19) 0.055(2) 0.0397(19) -0.0056(16) 0.0009(15) -0.0127(16)
C52 0.0422(18) 0.0443(19) 0.0427(19) -0.0086(15) 0.0003(14) -0.0130(15)
C53 0.0414(18) 0.0412(18) 0.051(2) -0.0128(16) 0.0009(15) -0.0123(15)
C54 0.0428(18) 0.0446(18) 0.0351(17) -0.0170(14) 0.0077(13) -0.0074(15)
C55 0.0436(17) 0.0385(17) 0.0425(18) -0.0140(15) 0.0128(14) -0.0141(15)
C56 0.0472(18) 0.0398(18) 0.0421(18) -0.0156(15) 0.0149(14) -0.0105(15)
C57 0.0463(18) 0.0421(18) 0.0388(17) -0.0148(14) 0.0136(14) -0.0139(15)
C58 0.0476(19) 0.047(2) 0.0449(19) -0.0149(16) 0.0048(15) -0.0116(16)
C59 0.0405(18) 0.0432(18) 0.053(2) -0.0109(15) -0.0075(15) -0.0139(15)
C60 0.052(2) 0.0391(18) 0.046(2) -0.0069(15) -0.0116(16) -0.0109(15)
C61 0.055(2) 0.0373(19) 0.055(2) -0.0125(16) -0.0003(17) -0.0088(16)
Cr1 0.0347(3) 0.0409(4) 0.0266(3) -0.0147(3) -0.0010(3) -0.0146(3)
Cr2 0.0359(4) 0.0349(4) 0.0287(3) -0.0132(3) -0.0009(3) -0.0153(3)
Mn1 0.0475(3) 0.0381(3) 0.0509(3) -0.0127(2) 0.0045(2) -0.0126(2)
Mn2 0.0497(3) 0.0427(3) 0.0449(3) -0.0126(2) 0.0011(2) -0.0112(2)
Mn3 0.0319(2) 0.0504(3) 0.0342(3) -0.0104(2) 0.00260(19) -0.0113(2)
N1 0.0393(14) 0.0455(16) 0.0439(16) -0.0159(13) 0.0041(12) -0.0118(13)
N2 0.0355(14) 0.0412(15) 0.0461(16) -0.0179(13) 0.0045(11) -0.0107(12)
N3 0.0487(16) 0.0504(17) 0.0391(15) -0.0176(13) 0.0095(13) -0.0165(13)
N4 0.0401(15) 0.0385(15) 0.0443(16) -0.0088(12) -0.0074(12) -0.0134(12)
N5 0.0438(15) 0.0342(14) 0.0487(16) -0.0160(12) 0.0071(12) -0.0133(12)
N6 0.0394(14) 0.0430(15) 0.0377(14) -0.0074(12) -0.0054(11) -0.0147(12)
N7 0.0440(15) 0.0360(14) 0.0341(14) -0.0111(12) 0.0073(11) -0.0167(12)
N8 0.0425(15) 0.0439(16) 0.0387(15) -0.0144(13) -0.0083(12) 0.0090(13)
N9 0.0444(15) 0.0449(16) 0.0448(16) -0.0132(13) 0.0058(12) -0.0126(13)
N10 0.0455(16) 0.0437(16) 0.0404(15) -0.0144(12) 0.0053(12) -0.0115(13)
N13 0.0430(15) 0.0405(15) 0.0411(15) -0.0122(12) -0.0010(12) -0.0147(12)
N14 0.0326(13) 0.0610(18) 0.0408(15) -0.0185(13) 0.0048(12) -0.0193(13)
O1 0.0307(11) 0.0450(13) 0.0466(13) -0.0095(10) 0.0025(9) -0.0096(10)
O2 0.0356(11) 0.0478(13) 0.0418(12) -0.0111(10) 0.0012(9) -0.0132(10)
O3 0.0505(13) 0.0376(12) 0.0408(12) -0.0106(10) 0.0011(10) -0.0125(10)
O4 0.0494(13) 0.0434(13) 0.0436(13) -0.0128(11) -0.0020(10) -0.0105(10)
O5 0.0459(12) 0.0444(13) 0.0441(13) -0.0149(11) 0.0050(10) -0.0134(10)
O6 0.0497(13) 0.0427(13) 0.0449(13) -0.0126(10) 0.0011(10) -0.0112(10)
O7 0.0457(13) 0.0386(12) 0.0466(13) -0.0098(10) 0.0058(10) -0.0098(10)
O8 0.0462(13) 0.0459(13) 0.0499(14) -0.0091(11) 0.0090(10) -0.0113(11)
O9 0.0513(13) 0.0391(12) 0.0472(13) -0.0146(10) 0.0041(10) -0.0153(10)
O10 0.0516(13) 0.0491(14) 0.0368(13) -0.0028(11) -0.0029(10) -0.0166(11)
O11 0.057(3) 0.052(3) 0.049(3) -0.008(2) -0.002(2) -0.017(2)
O12 0.048(3) 0.042(3) 0.047(3) -0.016(2) 0.009(2) -0.014(2)
O13 0.052(3) 0.051(3) 0.046(3) -0.017(2) 0.007(2) -0.015(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.359(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(4) . ?
C7 N1 1.311(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.443(4) . ?
C8 C9 1.493(5) . ?
C8 C17 1.511(4) . ?
C8 H8 0.9800 . ?
C9 N2 1.484(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.327(4) . ?
C10 C11 1.432(4) . ?
C10 H10 0.9300 . ?
C11 C16 1.394(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(4) . ?
C15 H15 0.9300 . ?
C16 O2 1.337(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N3 1.162(4) . ?
C18 Cr1 2.068(3) . ?
C19 N4 1.165(4) . ?
C19 Cr1 2.047(3) . ?
C20 N5 1.159(4) . ?
C20 Cr1 2.098(3) . ?
C21 N14 1.131(3) . ?
C21 Cr2 2.080(3) . ?
C22 N7 1.168(4) . ?
C22 Cr2 2.052(3) . ?
C23 N8 1.118(4) . ?
C23 Cr2 2.068(4) . ?
C24 O3 1.338(4) . ?
C24 C25 1.401(4) . ?
C24 C29 1.404(5) . ?
C25 C26 1.357(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.423(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.461(4) . ?
C30 N9 1.283(4) . ?
C30 H30 0.9300 . ?
C31 C40 1.452(4) . ?
C31 N9 1.498(4) . ?
C31 C32 1.526(4) . ?
C31 H31 0.9800 . ?
C32 N10 1.488(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N10 1.305(4) . ?
C33 C34 1.448(5) . ?
C33 H33 0.9300 . ?
C34 C39 1.391(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.412(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(5) . ?
C38 H38 0.9300 . ?
C39 O4 1.358(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O5 1.402(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O6 1.653(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O7 1.321(4) . ?
C43 C48 1.417(5) . ?
C43 C44 1.441(4) . ?
C44 C45 1.399(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.358(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.427(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.454(4) . ?
C49 N13 1.302(4) . ?
C49 H49 0.9300 . ?
C50 N13 1.469(4) . ?
C50 C59 1.516(4) . ?
C50 C51 1.518(5) . ?
C50 H50 0.9800 . ?
C51 N6 1.524(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N6 1.298(4) . ?
C52 C53 1.434(5) . ?
C52 H52 0.9300 . ?
C53 C58 1.410(5) . ?
C53 C54 1.416(4) . ?
C54 C55 1.353(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.415(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.387(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.425(5) . ?
C57 H57 0.9300 . ?
C58 O8 1.321(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O9 1.609(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O10 1.327(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Cr1 C19 2.047(3) 2_566 ?
Cr1 C18 2.068(3) 2_566 ?
Cr1 C20 2.098(3) 2_566 ?
Cr2 C22 2.052(3) 2_565 ?
Cr2 C23 2.068(4) 2_565 ?
Cr2 C21 2.080(3) 2_565 ?
Mn1 O7 1.875(2) . ?
Mn1 O8 1.884(2) . ?
Mn1 N6 1.967(3) . ?
Mn1 N13 1.988(3) . ?
Mn1 O9 2.256(2) . ?
Mn1 O10 2.316(2) . ?
Mn2 O4 1.870(2) . ?
Mn2 O3 1.880(2) . ?
Mn2 N9 1.972(3) . ?
Mn2 N10 1.975(3) . ?
Mn2 O5 2.256(2) . ?
Mn2 O6 2.305(2) . ?
Mn3 O2 1.870(2) . ?
Mn3 O1 1.876(2) . ?
Mn3 N2 1.975(3) . ?
Mn3 N1 1.994(3) . ?
Mn3 N3 2.312(3) . ?
Mn3 N14 2.359(3) . ?
O5 H5B 0.8499 . ?
O6 H6A 0.8500 . ?
O9 H9C 0.9700 . ?
O10 H10A 0.8500 . ?
O11 H11C 0.8501 . ?
O11 H11D 0.8500 . ?
O12 H12D 0.8500 . ?
O12 H12B 0.8500 . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8500 . ?
O14 H14D 0.8501 . ?
O14 H14A 0.8499 . ?

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 C1 C6 122.5(3) . . ?
O1 C1 C2 116.7(3) . . ?
C6 C1 C2 120.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 C7 126.8(3) . . ?
C5 C6 C7 113.9(3) . . ?
N1 C7 C6 122.0(3) . . ?
N1 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N1 C8 C9 109.5(3) . . ?
N1 C8 C17 118.8(3) . . ?
C9 C8 C17 109.2(3) . . ?
N1 C8 H8 106.2 . . ?
C9 C8 H8 106.2 . . ?
C17 C8 H8 106.2 . . ?
N2 C9 C8 107.9(2) . . ?
N2 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C11 123.8(3) . . ?
N2 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C16 C11 C12 120.8(3) . . ?
C16 C11 C10 124.4(3) . . ?
C12 C11 C10 114.8(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
O2 C16 C11 124.0(3) . . ?
O2 C16 C15 116.8(3) . . ?
C11 C16 C15 119.2(3) . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 Cr1 173.3(2) . . ?
N4 C19 Cr1 177.6(3) . . ?
N5 C20 Cr1 177.1(3) . . ?
N14 C21 Cr2 175.7(3) . . ?
N7 C22 Cr2 177.9(3) . . ?
N8 C23 Cr2 179.5(3) . . ?
O3 C24 C25 119.0(3) . . ?
O3 C24 C29 122.9(3) . . ?
C25 C24 C29 118.0(3) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 123.1(3) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 C30 123.7(3) . . ?
C28 C29 C30 115.8(3) . . ?
N9 C30 C29 123.6(3) . . ?
N9 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C40 C31 N9 107.2(3) . . ?
C40 C31 C32 115.9(3) . . ?
N9 C31 C32 106.7(3) . . ?
C40 C31 H31 108.9 . . ?
N9 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
N10 C32 C31 108.0(3) . . ?
N10 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
N10 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
N10 C33 C34 125.0(3) . . ?
N10 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C39 C34 C35 121.9(3) . . ?
C39 C34 C33 122.9(3) . . ?
C35 C34 C33 115.1(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 118.3(3) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
O4 C39 C34 124.5(3) . . ?
O4 C39 C38 115.6(3) . . ?
C34 C39 C38 119.6(3) . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C48 125.0(3) . . ?
O7 C43 C44 116.0(3) . . ?
C48 C43 C44 119.0(3) . . ?
C45 C44 C43 117.8(3) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C44 C45 C46 121.7(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 121.6(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C43 C48 C47 121.0(3) . . ?
C43 C48 C49 122.0(3) . . ?
C47 C48 C49 117.0(3) . . ?
N13 C49 C48 124.6(3) . . ?
N13 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
N13 C50 C59 109.4(3) . . ?
N13 C50 C51 107.5(3) . . ?
C59 C50 C51 114.0(3) . . ?
N13 C50 H50 108.6 . . ?
C59 C50 H50 108.6 . . ?
C51 C50 H50 108.6 . . ?
C50 C51 N6 107.4(3) . . ?
C50 C51 H51A 110.2 . . ?
N6 C51 H51A 110.2 . . ?
C50 C51 H51B 110.2 . . ?
N6 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
N6 C52 C53 123.0(3) . . ?
N6 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C58 C53 C54 120.7(3) . . ?
C58 C53 C52 123.9(3) . . ?
C54 C53 C52 115.3(3) . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 119.1(3) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
O8 C58 C53 123.4(3) . . ?
O8 C58 C57 117.7(3) . . ?
C53 C58 C57 118.9(3) . . ?
C50 C59 H59A 109.5 . . ?
C50 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C50 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 H60A 109.5 . . ?
O9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C61 H61A 109.5 . . ?
O10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C19 Cr1 C19 180.000(1) 2_566 . ?
C19 Cr1 C18 88.45(12) 2_566 2_566 ?
C19 Cr1 C18 91.55(12) . 2_566 ?
C19 Cr1 C18 91.55(12) 2_566 . ?
C19 Cr1 C18 88.45(12) . . ?
C18 Cr1 C18 180.000(1) 2_566 . ?
C19 Cr1 C20 89.96(12) 2_566 2_566 ?
C19 Cr1 C20 90.04(12) . 2_566 ?
C18 Cr1 C20 88.12(11) 2_566 2_566 ?
C18 Cr1 C20 91.88(11) . 2_566 ?
C19 Cr1 C20 90.04(12) 2_566 . ?
C19 Cr1 C20 89.96(12) . . ?
C18 Cr1 C20 91.88(11) 2_566 . ?
C18 Cr1 C20 88.12(11) . . ?
C20 Cr1 C20 180.000(1) 2_566 . ?
C22 Cr2 C22 180.0(3) 2_565 . ?
C22 Cr2 C23 91.93(13) 2_565 . ?
C22 Cr2 C23 88.07(13) . . ?
C22 Cr2 C23 88.07(13) 2_565 2_565 ?
C22 Cr2 C23 91.93(13) . 2_565 ?
C23 Cr2 C23 180.00(16) . 2_565 ?
C22 Cr2 C21 90.39(11) 2_565 . ?
C22 Cr2 C21 89.61(11) . . ?
C23 Cr2 C21 89.75(12) . . ?
C23 Cr2 C21 90.25(12) 2_565 . ?
C22 Cr2 C21 89.61(11) 2_565 2_565 ?
C22 Cr2 C21 90.39(11) . 2_565 ?
C23 Cr2 C21 90.25(12) . 2_565 ?
C23 Cr2 C21 89.75(12) 2_565 2_565 ?
C21 Cr2 C21 180.00(16) . 2_565 ?
O7 Mn1 O8 94.57(10) . . ?
O7 Mn1 N6 173.23(11) . . ?
O8 Mn1 N6 91.31(11) . . ?
O7 Mn1 N13 92.06(10) . . ?
O8 Mn1 N13 173.10(11) . . ?
N6 Mn1 N13 82.19(11) . . ?
O7 Mn1 O9 91.71(9) . . ?
O8 Mn1 O9 89.32(9) . . ?
N6 Mn1 O9 91.71(9) . . ?
N13 Mn1 O9 88.57(9) . . ?
O7 Mn1 O10 90.81(9) . . ?
O8 Mn1 O10 88.61(9) . . ?
N6 Mn1 O10 85.97(9) . . ?
N13 Mn1 O10 93.21(9) . . ?
O9 Mn1 O10 176.86(8) . . ?
O4 Mn2 O3 94.22(10) . . ?
O4 Mn2 N9 173.73(11) . . ?
O3 Mn2 N9 91.82(10) . . ?
O4 Mn2 N10 92.91(11) . . ?
O3 Mn2 N10 172.08(11) . . ?
N9 Mn2 N10 81.17(11) . . ?
O4 Mn2 O5 92.96(9) . . ?
O3 Mn2 O5 91.73(9) . . ?
N9 Mn2 O5 85.16(10) . . ?
N10 Mn2 O5 91.36(10) . . ?
O4 Mn2 O6 88.83(9) . . ?
O3 Mn2 O6 91.91(9) . . ?
N9 Mn2 O6 92.66(10) . . ?
N10 Mn2 O6 84.77(9) . . ?
O5 Mn2 O6 175.82(8) . . ?
O2 Mn3 O1 92.25(9) . . ?
O2 Mn3 N2 92.81(10) . . ?
O1 Mn3 N2 174.91(10) . . ?
O2 Mn3 N1 174.92(10) . . ?
O1 Mn3 N1 92.83(10) . . ?
N2 Mn3 N1 82.11(11) . . ?
O2 Mn3 N3 94.08(9) . . ?
O1 Mn3 N3 92.01(10) . . ?
N2 Mn3 N3 87.15(10) . . ?
N1 Mn3 N3 85.88(10) . . ?
O2 Mn3 N14 93.00(9) . . ?
O1 Mn3 N14 94.71(9) . . ?
N2 Mn3 N14 85.51(10) . . ?
N1 Mn3 N14 86.44(10) . . ?
N3 Mn3 N14 170.04(9) . . ?
C7 N1 C8 120.6(3) . . ?
C7 N1 Mn3 126.3(2) . . ?
C8 N1 Mn3 113.0(2) . . ?
C10 N2 C9 120.2(3) . . ?
C10 N2 Mn3 125.8(2) . . ?
C9 N2 Mn3 114.0(2) . . ?
C18 N3 Mn3 146.5(2) . . ?
C52 N6 C51 121.0(3) . . ?
C52 N6 Mn1 125.6(2) . . ?
C51 N6 Mn1 113.20(19) . . ?
C30 N9 C31 115.7(3) . . ?
C30 N9 Mn2 127.1(2) . . ?
C31 N9 Mn2 117.2(2) . . ?
C33 N10 C32 121.6(3) . . ?
C33 N10 Mn2 123.4(2) . . ?
C32 N10 Mn2 114.9(2) . . ?
C49 N13 C50 118.6(3) . . ?
C49 N13 Mn1 125.5(2) . . ?
C50 N13 Mn1 115.8(2) . . ?
C21 N14 Mn3 146.6(2) . . ?
C1 O1 Mn3 127.11(19) . . ?
C16 O2 Mn3 128.56(18) . . ?
C24 O3 Mn2 128.8(2) . . ?
C39 O4 Mn2 124.3(2) . . ?
C41 O5 Mn2 123.60(19) . . ?
C41 O5 H5B 106.6 . . ?
Mn2 O5 H5B 106.3 . . ?
C42 O6 Mn2 112.51(17) . . ?
C42 O6 H6A 108.8 . . ?
Mn2 O6 H6A 109.1 . . ?
C43 O7 Mn1 127.8(2) . . ?
C58 O8 Mn1 126.3(2) . . ?
C60 O9 Mn1 112.51(16) . . ?
C60 O9 H9C 109.3 . . ?
Mn1 O9 H9C 109.1 . . ?
C61 O10 Mn1 117.6(2) . . ?
C61 O10 H10A 108.4 . . ?
Mn1 O10 H10A 107.8 . . ?
H11C O11 H11D 109.8 . . ?
H12D O12 H12B 109.5 . . ?
H13B O13 H13C 109.5 . . ?
H14D O14 H14A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.5(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
O1 C1 C6 C5 176.0(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
O1 C1 C6 C7 -5.7(5) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C1 C6 C7 N1 -2.6(5) . . . . ?
C5 C6 C7 N1 175.7(3) . . . . ?
N1 C8 C9 N2 39.6(4) . . . . ?
C17 C8 C9 N2 171.3(2) . . . . ?
N2 C10 C11 C16 -1.4(5) . . . . ?
N2 C10 C11 C12 178.0(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C12 C11 C16 O2 179.0(3) . . . . ?
C10 C11 C16 O2 -1.6(5) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
C10 C11 C16 C15 -179.8(3) . . . . ?
C14 C15 C16 O2 -179.0(3) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
O3 C24 C25 C26 -178.4(3) . . . . ?
C29 C24 C25 C26 3.0(5) . . . . ?
C24 C25 C26 C27 -2.6(5) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
O3 C24 C29 C28 179.8(3) . . . . ?
C25 C24 C29 C28 -1.6(5) . . . . ?
O3 C24 C29 C30 -4.7(5) . . . . ?
C25 C24 C29 C30 173.9(3) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
C27 C28 C29 C30 -176.1(3) . . . . ?
C24 C29 C30 N9 8.5(5) . . . . ?
C28 C29 C30 N9 -175.8(3) . . . . ?
C40 C31 C32 N10 83.8(3) . . . . ?
N9 C31 C32 N10 -35.5(3) . . . . ?
N10 C33 C34 C39 6.9(5) . . . . ?
N10 C33 C34 C35 -174.0(3) . . . . ?
C39 C34 C35 C36 3.5(5) . . . . ?
C33 C34 C35 C36 -175.6(3) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C36 C37 C38 C39 -2.3(5) . . . . ?
C35 C34 C39 O4 179.9(3) . . . . ?
C33 C34 C39 O4 -1.0(5) . . . . ?
C35 C34 C39 C38 -7.2(5) . . . . ?
C33 C34 C39 C38 171.9(3) . . . . ?
C37 C38 C39 O4 179.9(3) . . . . ?
C37 C38 C39 C34 6.4(5) . . . . ?
O7 C43 C44 C45 -178.6(3) . . . . ?
C48 C43 C44 C45 2.1(5) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C45 C46 C47 C48 -1.9(5) . . . . ?
O7 C43 C48 C47 178.0(3) . . . . ?
C44 C43 C48 C47 -2.8(5) . . . . ?
O7 C43 C48 C49 -3.1(5) . . . . ?
C44 C43 C48 C49 176.1(3) . . . . ?
C46 C47 C48 C43 2.7(5) . . . . ?
C46 C47 C48 C49 -176.2(3) . . . . ?
C43 C48 C49 N13 6.5(5) . . . . ?
C47 C48 C49 N13 -174.5(3) . . . . ?
N13 C50 C51 N6 -39.1(3) . . . . ?
C59 C50 C51 N6 82.3(3) . . . . ?
N6 C52 C53 C58 9.4(5) . . . . ?
N6 C52 C53 C54 -174.9(3) . . . . ?
C58 C53 C54 C55 0.6(5) . . . . ?
C52 C53 C54 C55 -175.3(3) . . . . ?
C53 C54 C55 C56 1.2(5) . . . . ?
C54 C55 C56 C57 -1.9(5) . . . . ?
C55 C56 C57 C58 0.7(5) . . . . ?
C54 C53 C58 O8 178.8(3) . . . . ?
C52 C53 C58 O8 -5.7(5) . . . . ?
C54 C53 C58 C57 -1.8(5) . . . . ?
C52 C53 C58 C57 173.7(3) . . . . ?
C56 C57 C58 O8 -179.4(3) . . . . ?
C56 C57 C58 C53 1.1(5) . . . . ?
C6 C7 N1 C8 173.2(3) . . . . ?
C6 C7 N1 Mn3 -1.8(5) . . . . ?
C9 C8 N1 C7 150.1(3) . . . . ?
C17 C8 N1 C7 23.6(5) . . . . ?
C9 C8 N1 Mn3 -34.3(3) . . . . ?
C17 C8 N1 Mn3 -160.7(2) . . . . ?
O1 Mn3 N1 C7 9.5(3) . . . . ?
N2 Mn3 N1 C7 -170.0(3) . . . . ?
N3 Mn3 N1 C7 -82.3(3) . . . . ?
N14 Mn3 N1 C7 104.0(3) . . . . ?
O1 Mn3 N1 C8 -165.8(2) . . . . ?
N2 Mn3 N1 C8 14.7(2) . . . . ?
N3 Mn3 N1 C8 102.3(2) . . . . ?
N14 Mn3 N1 C8 -71.3(2) . . . . ?
C11 C10 N2 C9 175.4(3) . . . . ?
C11 C10 N2 Mn3 -2.1(4) . . . . ?
C8 C9 N2 C10 153.6(3) . . . . ?
C8 C9 N2 Mn3 -28.6(3) . . . . ?
O2 Mn3 N2 C10 6.0(3) . . . . ?
N1 Mn3 N2 C10 -173.8(3) . . . . ?
N3 Mn3 N2 C10 99.9(2) . . . . ?
N14 Mn3 N2 C10 -86.8(2) . . . . ?
O2 Mn3 N2 C9 -171.7(2) . . . . ?
N1 Mn3 N2 C9 8.5(2) . . . . ?
N3 Mn3 N2 C9 -77.8(2) . . . . ?
N14 Mn3 N2 C9 95.5(2) . . . . ?
O2 Mn3 N3 C18 102.2(4) . . . . ?
O1 Mn3 N3 C18 -165.4(4) . . . . ?
N2 Mn3 N3 C18 9.6(4) . . . . ?
N1 Mn3 N3 C18 -72.7(4) . . . . ?
C53 C52 N6 C51 -175.7(3) . . . . ?
C53 C52 N6 Mn1 9.5(5) . . . . ?
C50 C51 N6 C52 -140.6(3) . . . . ?
C50 C51 N6 Mn1 34.8(3) . . . . ?
O8 Mn1 N6 C52 -22.7(3) . . . . ?
N13 Mn1 N6 C52 159.6(3) . . . . ?
O9 Mn1 N6 C52 -112.1(3) . . . . ?
O10 Mn1 N6 C52 65.8(3) . . . . ?
O8 Mn1 N6 C51 162.1(2) . . . . ?
N13 Mn1 N6 C51 -15.5(2) . . . . ?
O9 Mn1 N6 C51 72.8(2) . . . . ?
O10 Mn1 N6 C51 -109.3(2) . . . . ?
C29 C30 N9 C31 179.3(3) . . . . ?
C29 C30 N9 Mn2 2.0(5) . . . . ?
C40 C31 N9 C30 81.6(3) . . . . ?
C32 C31 N9 C30 -153.6(3) . . . . ?
C40 C31 N9 Mn2 -100.9(3) . . . . ?
O3 Mn2 N9 C30 -11.0(3) . . . . ?
N10 Mn2 N9 C30 172.7(3) . . . . ?
O5 Mn2 N9 C30 80.6(3) . . . . ?
O3 Mn2 N9 C31 171.7(2) . . . . ?
N10 Mn2 N9 C31 -4.6(2) . . . . ?
O5 Mn2 N9 C31 -96.7(2) . . . . ?
O6 Mn2 N9 C31 79.7(2) . . . . ?
C34 C33 N10 C32 -174.0(3) . . . . ?
C34 C33 N10 Mn2 9.5(4) . . . . ?
C31 C32 N10 C33 -141.9(3) . . . . ?
C31 C32 N10 Mn2 34.9(3) . . . . ?
O4 Mn2 N10 C33 -22.8(3) . . . . ?
N9 Mn2 N10 C33 159.2(3) . . . . ?
O5 Mn2 N10 C33 -115.9(3) . . . . ?
O6 Mn2 N10 C33 65.7(3) . . . . ?
O4 Mn2 N10 C32 160.4(2) . . . . ?
N9 Mn2 N10 C32 -17.5(2) . . . . ?
O5 Mn2 N10 C32 67.4(2) . . . . ?
O6 Mn2 N10 C32 -111.0(2) . . . . ?
C48 C49 N13 C50 -177.9(3) . . . . ?
C48 C49 N13 Mn1 5.7(4) . . . . ?
C59 C50 N13 C49 87.9(3) . . . . ?
C51 C50 N13 C49 -147.8(3) . . . . ?
C59 C50 N13 Mn1 -95.4(3) . . . . ?
C51 C50 N13 Mn1 28.9(3) . . . . ?
O7 Mn1 N13 C49 -15.1(3) . . . . ?
N6 Mn1 N13 C49 168.4(3) . . . . ?
O9 Mn1 N13 C49 76.5(3) . . . . ?
O10 Mn1 N13 C49 -106.1(3) . . . . ?
O7 Mn1 N13 C50 168.4(2) . . . . ?
N6 Mn1 N13 C50 -8.0(2) . . . . ?
O9 Mn1 N13 C50 -99.9(2) . . . . ?
O10 Mn1 N13 C50 77.5(2) . . . . ?
O2 Mn3 N14 C21 -112.2(5) . . . . ?
O1 Mn3 N14 C21 155.3(5) . . . . ?
N2 Mn3 N14 C21 -19.6(5) . . . . ?
N1 Mn3 N14 C21 62.7(5) . . . . ?
C6 C1 O1 Mn3 18.4(4) . . . . ?
C2 C1 O1 Mn3 -165.3(2) . . . . ?
O2 Mn3 O1 C1 162.6(2) . . . . ?
N1 Mn3 O1 C1 -17.6(2) . . . . ?
N3 Mn3 O1 C1 68.4(2) . . . . ?
N14 Mn3 O1 C1 -104.3(2) . . . . ?
C11 C16 O2 Mn3 8.5(4) . . . . ?
C15 C16 O2 Mn3 -173.3(2) . . . . ?
O1 Mn3 O2 C16 171.4(2) . . . . ?
N2 Mn3 O2 C16 -9.1(3) . . . . ?
N3 Mn3 O2 C16 -96.5(2) . . . . ?
N14 Mn3 O2 C16 76.5(2) . . . . ?
C25 C24 O3 Mn2 171.5(2) . . . . ?
C29 C24 O3 Mn2 -9.9(5) . . . . ?
O4 Mn2 O3 C24 -163.3(3) . . . . ?
N9 Mn2 O3 C24 15.1(3) . . . . ?
O5 Mn2 O3 C24 -70.2(3) . . . . ?
O6 Mn2 O3 C24 107.8(3) . . . . ?
C34 C39 O4 Mn2 -21.6(4) . . . . ?
C38 C39 O4 Mn2 165.2(2) . . . . ?
O3 Mn2 O4 C39 -148.0(2) . . . . ?
N10 Mn2 O4 C39 28.5(3) . . . . ?
O5 Mn2 O4 C39 120.0(2) . . . . ?
O6 Mn2 O4 C39 -56.2(2) . . . . ?
O4 Mn2 O5 C41 13.3(2) . . . . ?
O3 Mn2 O5 C41 -81.0(2) . . . . ?
N9 Mn2 O5 C41 -172.7(2) . . . . ?
N10 Mn2 O5 C41 106.2(2) . . . . ?
O4 Mn2 O6 C42 -52.03(17) . . . . ?
O3 Mn2 O6 C42 42.15(17) . . . . ?
N9 Mn2 O6 C42 134.06(17) . . . . ?
N10 Mn2 O6 C42 -145.06(17) . . . . ?
C48 C43 O7 Mn1 -13.2(5) . . . . ?
C44 C43 O7 Mn1 167.6(2) . . . . ?
O8 Mn1 O7 C43 -159.2(3) . . . . ?
N13 Mn1 O7 C43 18.9(3) . . . . ?
O9 Mn1 O7 C43 -69.8(3) . . . . ?
O10 Mn1 O7 C43 112.1(3) . . . . ?
C53 C58 O8 Mn1 -17.5(5) . . . . ?
C57 C58 O8 Mn1 163.1(2) . . . . ?
O7 Mn1 O8 C58 -150.1(3) . . . . ?
N6 Mn1 O8 C58 26.6(3) . . . . ?
O9 Mn1 O8 C58 118.3(3) . . . . ?
O10 Mn1 O8 C58 -59.4(3) . . . . ?
O7 Mn1 O9 C60 -56.43(19) . . . . ?
O8 Mn1 O9 C60 38.12(19) . . . . ?
N6 Mn1 O9 C60 129.4(2) . . . . ?
N13 Mn1 O9 C60 -148.45(19) . . . . ?
O7 Mn1 O10 C61 66.0(2) . . . . ?
O8 Mn1 O10 C61 -28.5(2) . . . . ?
N6 Mn1 O10 C61 -120.0(2) . . . . ?
N13 Mn1 O10 C61 158.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055

############################

data_2
_database_code_depnum_ccdc_archive 'CCDC 853098'
#TrackingRef '- crystal-data.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H34 Cl Cr Mn2 N14 O, 2(H0.80 O0.40), 1.2(H2 O)'
_chemical_formula_sum            'C46 H38 Cl Cr Mn2 N14 O3'
_chemical_formula_weight         1032.23

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnn2 '
_symmetry_space_group_name_Hall  'P 2 -2n '

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

_cell_length_a                   10.1986(12)
_cell_length_b                   18.9137(13)
_cell_length_c                   13.8337(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2668.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3715
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      24.35

_exptl_crystal_description       Greenish
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1054
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19263
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5254
_reflns_number_gt                4188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.04P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         5254
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.4001(4) 0.6296(2) 0.4192(4) 0.0369(10) Uani 1 1 d . . .
H1 H 0.3761 0.6203 0.3556 0.044 Uiso 1 1 calc R . .
C2 C 0.5072(5) 0.5956(2) 0.4558(3) 0.0380(12) Uani 1 1 d . . .
H2 H 0.5548 0.5652 0.4163 0.046 Uiso 1 1 calc R . .
C3 C 0.5455(5) 0.6053(2) 0.5495(4) 0.0333(11) Uani 1 1 d . . .
H3 H 0.6184 0.5822 0.5746 0.040 Uiso 1 1 calc R . .
C4 C 0.4714(4) 0.6511(3) 0.6057(4) 0.0337(10) Uani 1 1 d . . .
H4 H 0.4932 0.6577 0.6704 0.040 Uiso 1 1 calc R . .
C5 C 0.3661(5) 0.6868(2) 0.5671(4) 0.0335(11) Uani 1 1 d . . .
C6 C 0.2868(5) 0.7343(2) 0.6238(4) 0.0291(10) Uani 1 1 d . . .
C7 C 0.2982(6) 0.7407(3) 0.7296(4) 0.0396(14) Uani 1 1 d . . .
H7 H 0.3574 0.7138 0.7650 0.048 Uiso 1 1 calc R . .
C8 C 0.2122(6) 0.7912(3) 0.7749(4) 0.0434(13) Uani 1 1 d . . .
H8 H 0.2175 0.7972 0.8415 0.052 Uiso 1 1 calc R . .
C9 C 0.1245(5) 0.8301(2) 0.7252(4) 0.0376(12) Uani 1 1 d . . .
H9 H 0.0683 0.8606 0.7579 0.045 Uiso 1 1 calc R . .
C10 C 0.1178(5) 0.8243(2) 0.6203(4) 0.0345(11) Uani 1 1 d . . .
H10 H 0.0605 0.8523 0.5846 0.041 Uiso 1 1 calc R . .
C11 C 0.1229(5) 0.6658(3) 0.2161(4) 0.0403(12) Uani 1 1 d . . .
H11 H 0.0649 0.6388 0.2524 0.048 Uiso 1 1 calc R . .
C12 C 0.1341(4) 0.6519(2) 0.1200(3) 0.0327(11) Uani 1 1 d . . .
H12 H 0.0836 0.6170 0.0907 0.039 Uiso 1 1 calc R . .
C13 C 0.2244(5) 0.6919(2) 0.0668(4) 0.0388(12) Uani 1 1 d . . .
H13 H 0.2352 0.6833 0.0011 0.047 Uiso 1 1 calc R . .
C14 C 0.2964(7) 0.7433(3) 0.1106(4) 0.0406(14) Uani 1 1 d . . .
H14 H 0.3587 0.7686 0.0757 0.049 Uiso 1 1 calc R . .
C15 C 0.2764(6) 0.7574(2) 0.2063(4) 0.0358(12) Uani 1 1 d . . .
C16 C 0.3552(5) 0.8095(2) 0.2604(3) 0.0304(10) Uani 1 1 d . . .
C17 C 0.4475(5) 0.8497(3) 0.2176(4) 0.0443(13) Uani 1 1 d . . .
H17 H 0.4616 0.8467 0.1513 0.053 Uiso 1 1 calc R . .
C18 C 0.5217(5) 0.8958(3) 0.2744(3) 0.0361(12) Uani 1 1 d . . .
H18 H 0.5887 0.9218 0.2458 0.043 Uiso 1 1 calc R . .
C19 C 0.4986(5) 0.9034(2) 0.3679(4) 0.0365(10) Uani 1 1 d . . .
H19 H 0.5468 0.9355 0.4044 0.044 Uiso 1 1 calc R . .
C20 C 0.3999(4) 0.8619(2) 0.4116(4) 0.0355(10) Uani 1 1 d . . .
H20 H 0.3844 0.8653 0.4777 0.043 Uiso 1 1 calc R . .
C21 C 0.0191(4) 0.8900(2) 0.3829(3) 0.0340(10) Uani 1 1 d . . .
C22 C -0.1386(5) 0.9992(2) 0.2692(4) 0.0366(11) Uani 1 1 d . . .
C23 C -0.1382(5) 0.9993(3) 0.4796(3) 0.0390(12) Uani 1 1 d . . .
Cl1 Cl -0.0027(6) 0.6539(2) 0.4466(4) 0.0396(9) Uani 0.50 1 d P A 1
Cr1 Cr 0.0000 1.0000 0.37566(8) 0.0334(2) Uani 1 2 d S . .
Mn1 Mn 0.16789(6) 0.74449(3) 0.41823(6) 0.02869(14) Uani 1 1 d . . .
N1 N 0.3240(4) 0.6779(2) 0.4721(3) 0.0424(11) Uani 1 1 d . A .
N2 N 0.2018(4) 0.7745(2) 0.5740(3) 0.0402(10) Uani 1 1 d . A .
N3 N 0.1920(4) 0.71705(19) 0.2615(3) 0.0316(9) Uani 1 1 d . A .
N4 N 0.3268(4) 0.81645(18) 0.3557(2) 0.0305(9) Uani 1 1 d . A .
N5 N 0.0341(3) 0.82795(17) 0.3905(2) 0.0235(8) Uani 1 1 d . A .
N6 N -0.2131(4) 0.9918(2) 0.2070(3) 0.0351(9) Uani 1 1 d . . .
N7 N -0.2216(4) 0.9982(2) 0.5397(3) 0.0436(11) Uani 1 1 d . . .
O1 O 0.0013(15) 0.6800(5) 0.4390(10) 0.038(3) Uani 0.50 1 d P A 2
H1A H 0.0000 0.6654 0.4971 0.045 Uiso 0.50 1 d PR A 2
H1B H -0.0676 0.7039 0.4277 0.045 Uiso 0.50 1 d PR A 2
O2 O 0.1182(10) 0.5000(5) 0.2666(7) 0.037(2) Uani 0.30 1 d P . .
H2B H 0.1246 0.5080 0.2063 0.044 Uiso 0.30 1 d PR . .
H2C H 0.1337 0.4566 0.2776 0.044 Uiso 0.30 1 d PR . .
O3 O -0.2219(10) 0.5396(6) 0.4087(8) 0.052(3) Uani 0.30 1 d P . .
H3B H -0.1765 0.5742 0.3882 0.062 Uiso 0.30 1 d PR . .
H3C H -0.1983 0.5405 0.4677 0.062 Uiso 0.30 1 d PR . .
O4 O 0.5000 0.5000 0.2360(4) 0.0424(14) Uani 0.80 2 d SP . .
H4A H 0.5803 0.4895 0.2444 0.051 Uiso 0.40 1 d PR . .
H4C H 0.4897 0.5174 0.1799 0.051 Uiso 0.40 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.043(3) 0.040(2) 0.027(2) -0.013(2) -0.007(2) 0.004(2)
C2 0.045(3) 0.036(2) 0.034(2) 0.0199(19) 0.022(2) 0.025(2)
C3 0.031(2) 0.035(2) 0.034(2) 0.011(2) 0.006(2) 0.008(2)
C4 0.016(2) 0.045(3) 0.040(2) -0.009(2) -0.0010(18) -0.005(2)
C5 0.032(3) 0.032(2) 0.036(3) 0.017(2) 0.007(2) -0.0035(19)
C6 0.032(3) 0.029(2) 0.027(2) 0.0083(19) 0.002(2) -0.007(2)
C7 0.040(3) 0.047(3) 0.032(3) 0.009(2) -0.005(2) -0.011(3)
C8 0.057(4) 0.058(3) 0.016(2) 0.005(2) 0.007(2) -0.011(3)
C9 0.038(3) 0.039(3) 0.036(3) -0.021(2) 0.016(2) -0.008(2)
C10 0.032(3) 0.037(2) 0.034(3) 0.008(2) 0.008(2) 0.012(2)
C11 0.045(3) 0.051(3) 0.025(3) 0.012(2) -0.001(2) -0.014(2)
C12 0.035(3) 0.036(2) 0.027(2) 0.0091(19) -0.0126(19) -0.013(2)
C13 0.037(3) 0.034(2) 0.046(3) -0.017(2) 0.023(2) -0.001(2)
C14 0.046(4) 0.038(3) 0.038(3) -0.001(2) -0.010(3) -0.007(2)
C15 0.044(3) 0.037(3) 0.026(3) -0.006(2) 0.011(2) -0.005(2)
C16 0.034(3) 0.036(2) 0.021(2) 0.0023(18) -0.007(2) -0.007(2)
C17 0.049(3) 0.051(3) 0.033(3) -0.012(2) 0.016(2) -0.017(3)
C18 0.023(3) 0.046(3) 0.039(3) 0.015(2) -0.018(2) -0.018(2)
C19 0.036(2) 0.036(2) 0.037(3) -0.020(2) -0.004(2) 0.003(2)
C20 0.045(3) 0.030(2) 0.032(2) -0.002(2) 0.000(2) 0.0008(19)
C21 0.037(3) 0.039(2) 0.026(2) -0.0023(19) -0.0109(19) -0.012(2)
C22 0.035(3) 0.030(2) 0.045(3) 0.010(2) -0.006(2) -0.004(2)
C23 0.039(3) 0.044(3) 0.035(3) -0.014(2) 0.007(2) -0.018(2)
Cl1 0.0366(16) 0.039(2) 0.0434(17) 0.010(2) 0.0125(12) -0.005(2)
Cr1 0.0349(5) 0.0339(5) 0.0314(5) 0.000 0.000 0.0042(5)
Mn1 0.0329(3) 0.0248(3) 0.0284(3) 0.0021(3) 0.0018(4) 0.0005(3)
N1 0.039(3) 0.045(2) 0.043(3) -0.0055(19) 0.009(2) 0.022(2)
N2 0.049(3) 0.038(2) 0.033(2) 0.0032(18) 0.009(2) 0.007(2)
N3 0.022(2) 0.032(2) 0.041(2) -0.0050(17) 0.0098(17) -0.0027(16)
N4 0.041(2) 0.0308(18) 0.020(2) 0.0069(14) 0.0037(16) -0.0063(18)
N5 0.0158(17) 0.0332(18) 0.0214(19) -0.0082(14) -0.0110(13) 0.0041(13)
N6 0.028(2) 0.037(2) 0.040(2) 0.0155(17) -0.0061(18) -0.0138(17)
N7 0.053(3) 0.035(2) 0.043(3) -0.0079(18) 0.016(2) 0.007(2)
O1 0.048(5) 0.038(7) 0.026(5) 0.005(6) 0.005(4) -0.020(6)
O2 0.035(6) 0.040(6) 0.036(6) -0.008(5) -0.004(5) -0.014(5)
O3 0.041(6) 0.077(8) 0.037(6) -0.022(6) 0.007(5) 0.019(6)
O4 0.046(4) 0.051(4) 0.030(3) 0.000 0.000 -0.014(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(6) . ?
C1 N1 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.393(7) . ?
C5 C6 1.441(7) . ?
C6 N2 1.343(6) . ?
C6 C7 1.473(7) . ?
C7 C8 1.440(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.346(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.458(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.425(6) . ?
C10 H10 0.9300 . ?
C11 N3 1.352(6) . ?
C11 C12 1.360(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9300 . ?
C15 N3 1.381(6) . ?
C15 C16 1.475(7) . ?
C16 C17 1.346(7) . ?
C16 N4 1.356(6) . ?
C17 C18 1.396(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.323(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.376(6) . ?
C20 H20 0.9300 . ?
C21 N5 1.188(5) . ?
C21 Cr1 2.093(4) . ?
C22 N6 1.157(6) . ?
C22 Cr1 2.042(5) . ?
C23 N7 1.190(6) . ?
C23 Cr1 2.013(5) . ?
Cl1 Mn1 2.473(5) . ?
Cl1 H1A 0.7321 . ?
Cl1 H1B 1.1824 . ?
Cr1 C23 2.013(5) 2_575 ?
Cr1 C22 2.042(5) 2_575 ?
Cr1 C21 2.093(4) 2_575 ?
Mn1 O1 2.111(12) . ?
Mn1 N5 2.122(3) . ?
Mn1 N1 2.163(4) . ?
Mn1 N3 2.244(4) . ?
Mn1 N2 2.255(5) . ?
Mn1 N4 2.286(4) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O2 H2B 0.8500 . ?
O2 H2C 0.8499 . ?
O3 H3B 0.8499 . ?
O3 H3C 0.8499 . ?
O4 H4A 0.8500 . ?
O4 H4C 0.8500 . ?

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
C2 C1 N1 123.7(5) . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 117.4(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 N1 123.1(5) . . ?
C4 C5 C6 122.2(5) . . ?
N1 C5 C6 114.6(4) . . ?
N2 C6 C5 115.9(5) . . ?
N2 C6 C7 120.9(5) . . ?
C5 C6 C7 123.2(4) . . ?
C8 C7 C6 116.0(5) . . ?
C8 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
C9 C8 C7 123.0(5) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 117.9(4) . . ?
N2 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N3 C11 C12 123.3(4) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 N3 121.4(5) . . ?
C14 C15 C16 122.7(5) . . ?
N3 C15 C16 115.4(4) . . ?
C17 C16 N4 121.5(4) . . ?
C17 C16 C15 122.3(4) . . ?
N4 C16 C15 116.2(4) . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 119.6(4) . . ?
N4 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N5 C21 Cr1 176.9(4) . . ?
N6 C22 Cr1 172.9(4) . . ?
N7 C23 Cr1 178.6(4) . . ?
Mn1 Cl1 H1A 85.4 . . ?
Mn1 Cl1 H1B 78.8 . . ?
H1A Cl1 H1B 89.7 . . ?
C23 Cr1 C23 88.9(3) 2_575 . ?
C23 Cr1 C22 179.4(2) 2_575 . ?
C23 Cr1 C22 91.73(17) . . ?
C23 Cr1 C22 91.73(17) 2_575 2_575 ?
C23 Cr1 C22 179.4(2) . 2_575 ?
C22 Cr1 C22 87.7(3) . 2_575 ?
C23 Cr1 C21 84.67(18) 2_575 . ?
C23 Cr1 C21 91.4(2) . . ?
C22 Cr1 C21 95.27(17) . . ?
C22 Cr1 C21 88.69(19) 2_575 . ?
C23 Cr1 C21 91.4(2) 2_575 2_575 ?
C23 Cr1 C21 84.67(18) . 2_575 ?
C22 Cr1 C21 88.69(19) . 2_575 ?
C22 Cr1 C21 95.27(17) 2_575 2_575 ?
C21 Cr1 C21 174.5(3) . 2_575 ?
O1 Mn1 N5 86.4(4) . . ?
O1 Mn1 N1 102.0(4) . . ?
N5 Mn1 N1 165.73(14) . . ?
O1 Mn1 N3 94.9(4) . . ?
N5 Mn1 N3 93.90(13) . . ?
N1 Mn1 N3 96.78(15) . . ?
O1 Mn1 N2 98.0(4) . . ?
N5 Mn1 N2 94.80(13) . . ?
N1 Mn1 N2 72.80(15) . . ?
N3 Mn1 N2 164.85(13) . . ?
O1 Mn1 N4 165.0(4) . . ?
N5 Mn1 N4 86.83(13) . . ?
N1 Mn1 N4 87.46(13) . . ?
N3 Mn1 N4 72.19(13) . . ?
N2 Mn1 N4 95.93(14) . . ?
O1 Mn1 Cl1 8.9(4) . . ?
N5 Mn1 Cl1 95.24(15) . . ?
N1 Mn1 Cl1 93.43(17) . . ?
N3 Mn1 Cl1 94.02(17) . . ?
N2 Mn1 Cl1 97.50(18) . . ?
N4 Mn1 Cl1 166.18(17) . . ?
C5 N1 C1 113.6(4) . . ?
C5 N1 Mn1 118.8(3) . . ?
C1 N1 Mn1 127.3(3) . . ?
C6 N2 C10 122.1(4) . . ?
C6 N2 Mn1 116.5(3) . . ?
C10 N2 Mn1 120.2(3) . . ?
C11 N3 C15 117.7(4) . . ?
C11 N3 Mn1 123.9(3) . . ?
C15 N3 Mn1 118.3(3) . . ?
C16 N4 C20 119.4(4) . . ?
C16 N4 Mn1 117.5(3) . . ?
C20 N4 Mn1 122.9(3) . . ?
C21 N5 Mn1 146.5(3) . . ?
Mn1 O1 H1A 109.2 . . ?
Mn1 O1 H1B 109.4 . . ?
H1A O1 H1B 109.5 . . ?
H2B O2 H2C 109.5 . . ?
H3B O3 H3C 98.7 . . ?
H4A O4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.8(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
C3 C4 C5 N1 2.5(7) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 N2 169.1(4) . . . . ?
N1 C5 C6 N2 -13.5(6) . . . . ?
C4 C5 C6 C7 -9.5(7) . . . . ?
N1 C5 C6 C7 167.9(4) . . . . ?
N2 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C10 -2.8(8) . . . . ?
C8 C9 C10 N2 2.8(7) . . . . ?
N3 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C15 -2.5(8) . . . . ?
C13 C14 C15 N3 5.1(8) . . . . ?
C13 C14 C15 C16 176.5(5) . . . . ?
C14 C15 C16 C17 4.0(9) . . . . ?
N3 C15 C16 C17 175.8(5) . . . . ?
C14 C15 C16 N4 -178.1(5) . . . . ?
N3 C15 C16 N4 -6.2(7) . . . . ?
N4 C16 C17 C18 4.6(8) . . . . ?
C15 C16 C17 C18 -177.5(5) . . . . ?
C16 C17 C18 C19 -3.5(8) . . . . ?
C17 C18 C19 C20 2.3(8) . . . . ?
C18 C19 C20 N4 -2.3(7) . . . . ?
C4 C5 N1 C1 -0.7(7) . . . . ?
C6 C5 N1 C1 -178.0(4) . . . . ?
C4 C5 N1 Mn1 -174.6(3) . . . . ?
C6 C5 N1 Mn1 8.0(5) . . . . ?
C2 C1 N1 C5 -1.5(7) . . . . ?
C2 C1 N1 Mn1 171.9(4) . . . . ?
O1 Mn1 N1 C5 -96.0(5) . . . . ?
N5 Mn1 N1 C5 29.3(8) . . . . ?
N3 Mn1 N1 C5 167.5(3) . . . . ?
N2 Mn1 N1 C5 -1.2(3) . . . . ?
N4 Mn1 N1 C5 95.8(4) . . . . ?
Cl1 Mn1 N1 C5 -98.0(4) . . . . ?
O1 Mn1 N1 C1 91.0(6) . . . . ?
N5 Mn1 N1 C1 -143.8(5) . . . . ?
N3 Mn1 N1 C1 -5.6(4) . . . . ?
N2 Mn1 N1 C1 -174.3(4) . . . . ?
N4 Mn1 N1 C1 -77.3(4) . . . . ?
Cl1 Mn1 N1 C1 88.9(4) . . . . ?
C5 C6 N2 C10 -179.5(4) . . . . ?
C7 C6 N2 C10 -0.8(7) . . . . ?
C5 C6 N2 Mn1 12.6(6) . . . . ?
C7 C6 N2 Mn1 -168.7(4) . . . . ?
C9 C10 N2 C6 -1.1(7) . . . . ?
C9 C10 N2 Mn1 166.4(3) . . . . ?
O1 Mn1 N2 C6 93.9(5) . . . . ?
N5 Mn1 N2 C6 -179.1(4) . . . . ?
N1 Mn1 N2 C6 -6.3(4) . . . . ?
N3 Mn1 N2 C6 -54.2(8) . . . . ?
N4 Mn1 N2 C6 -91.8(4) . . . . ?
Cl1 Mn1 N2 C6 85.0(4) . . . . ?
O1 Mn1 N2 C10 -74.2(5) . . . . ?
N5 Mn1 N2 C10 12.8(4) . . . . ?
N1 Mn1 N2 C10 -174.5(4) . . . . ?
N3 Mn1 N2 C10 137.6(5) . . . . ?
N4 Mn1 N2 C10 100.1(4) . . . . ?
Cl1 Mn1 N2 C10 -83.2(4) . . . . ?
C12 C11 N3 C15 0.9(7) . . . . ?
C12 C11 N3 Mn1 176.9(4) . . . . ?
C14 C15 N3 C11 -4.3(8) . . . . ?
C16 C15 N3 C11 -176.3(4) . . . . ?
C14 C15 N3 Mn1 179.5(4) . . . . ?
C16 C15 N3 Mn1 7.5(6) . . . . ?
O1 Mn1 N3 C11 -8.6(5) . . . . ?
N5 Mn1 N3 C11 -95.3(4) . . . . ?
N1 Mn1 N3 C11 94.2(4) . . . . ?
N2 Mn1 N3 C11 139.7(6) . . . . ?
N4 Mn1 N3 C11 179.3(4) . . . . ?
Cl1 Mn1 N3 C11 0.2(4) . . . . ?
O1 Mn1 N3 C15 167.3(5) . . . . ?
N5 Mn1 N3 C15 80.7(4) . . . . ?
N1 Mn1 N3 C15 -89.9(4) . . . . ?
N2 Mn1 N3 C15 -44.3(8) . . . . ?
N4 Mn1 N3 C15 -4.8(4) . . . . ?
Cl1 Mn1 N3 C15 176.2(4) . . . . ?
C17 C16 N4 C20 -4.7(7) . . . . ?
C15 C16 N4 C20 177.4(4) . . . . ?
C17 C16 N4 Mn1 -179.9(4) . . . . ?
C15 C16 N4 Mn1 2.1(6) . . . . ?
C19 C20 N4 C16 3.4(6) . . . . ?
C19 C20 N4 Mn1 178.4(3) . . . . ?
O1 Mn1 N4 C16 -30.6(15) . . . . ?
N5 Mn1 N4 C16 -93.9(4) . . . . ?
N1 Mn1 N4 C16 99.2(4) . . . . ?
N3 Mn1 N4 C16 1.2(3) . . . . ?
N2 Mn1 N4 C16 171.6(4) . . . . ?
Cl1 Mn1 N4 C16 5.2(8) . . . . ?
O1 Mn1 N4 C20 154.3(14) . . . . ?
N5 Mn1 N4 C20 91.0(3) . . . . ?
N1 Mn1 N4 C20 -75.9(3) . . . . ?
N3 Mn1 N4 C20 -173.8(4) . . . . ?
N2 Mn1 N4 C20 -3.5(3) . . . . ?
Cl1 Mn1 N4 C20 -169.9(6) . . . . ?
O1 Mn1 N5 C21 164.9(7) . . . . ?
N1 Mn1 N5 C21 38.0(10) . . . . ?
N3 Mn1 N5 C21 -100.4(6) . . . . ?
N2 Mn1 N5 C21 67.2(6) . . . . ?
N4 Mn1 N5 C21 -28.5(6) . . . . ?
Cl1 Mn1 N5 C21 165.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.064