#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324952
loop_
_publ_author_name
'Chun Yang'
'Qing-Lun Wang'
'Jing Qi'
'Yue Ma'
'Shi-Ping Yan'
'Guang-Ming Yang'
'Peng Cheng'
'Dai-Zheng Liao'
_publ_section_title
;
 Two Novel Cyanide-Bridged Bimetallic Magnetic Chains Derived from
 Manganese(III) Schiff Bases and Hexacyanochromate(III) Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4006
_journal_page_last               4015
_journal_paper_doi               10.1021/ic102495t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C29.5 H28.25 Cl3 Cr0.5 Mn1.5 N6 O7.75'
_chemical_formula_weight         805.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.771(8)
_cell_length_b                   11.199(2)
_cell_length_c                   19.971(4)
_cell_measurement_reflns_used    8736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.39
_cell_volume                     7620(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26724
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00122(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1116P)²+33.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                5237
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102495t_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C29.50 H28.25 Cl3 Cr0.50 Mn1.50 N6 O7.75'
_cod_database_code               4324952
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'
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
O7 O -0.0017(11) 0.469(2) 0.2178(14) 0.172(11) Uani 0.35 1 d PDU . .
C1 C 0.00642(17) 0.8927(5) 0.0901(3) 0.0420(13) Uani 1 1 d . . .
C2 C 0.03343(19) 1.1305(6) 0.0750(4) 0.0484(15) Uani 1 1 d . . .
C3 C 0.05015(18) 0.9304(5) -0.0041(3) 0.0445(14) Uani 1 1 d . . .
C4 C 0.07720(16) 0.7302(5) 0.3416(3) 0.0408(13) Uani 1 1 d . . .
C5 C 0.10088(19) 0.6300(6) 0.3694(4) 0.0577(17) Uani 1 1 d . . .
H5A H 0.0901 0.5546 0.3540 0.069 Uiso 1 1 calc R . .
C6 C 0.13944(19) 0.6395(7) 0.4187(4) 0.0613(18) Uani 1 1 d . . .
H6 H 0.1547 0.5709 0.4352 0.074 Uiso 1 1 calc R . .
C7 C 0.15606(17) 0.7500(7) 0.4442(4) 0.0551(17) Uani 1 1 d . . .
C8 C 0.13377(16) 0.8511(6) 0.4189(3) 0.0451(14) Uani 1 1 d . . .
H8 H 0.1450 0.9253 0.4364 0.054 Uiso 1 1 calc R . .
C9 C 0.09439(16) 0.8444(5) 0.3670(3) 0.0388(12) Uani 1 1 d . . .
C10 C 0.07401(16) 0.9551(5) 0.3406(3) 0.0402(12) Uani 1 1 d . . .
H10 H 0.0878 1.0252 0.3600 0.048 Uiso 1 1 calc R . .
C11 C 0.0199(2) 1.0838(6) 0.2640(5) 0.079(2) Uani 1 1 d U . .
H11 H 0.0223 1.0846 0.2171 0.095 Uiso 1 1 calc R . .
C12 C 0.0435(4) 1.1893(11) 0.2980(8) 0.050(3) Uani 0.50 1 d PU . .
H12A H 0.0275 1.2595 0.2804 0.075 Uiso 0.50 1 calc PR . .
H12B H 0.0651 1.1936 0.2850 0.075 Uiso 0.50 1 calc PR . .
H12C H 0.0533 1.1843 0.3510 0.075 Uiso 0.50 1 calc PR . .
C13 C 0.1647(2) 0.6952(7) 0.2518(4) 0.0623(18) Uani 1 1 d . . .
C14 C 0.1932(2) 0.7603(7) 0.3088(4) 0.0653(19) Uani 1 1 d . . .
H14 H 0.2164 0.7229 0.3405 0.078 Uiso 1 1 calc R . .
C15 C 0.1876(2) 0.8809(7) 0.3194(4) 0.0640(18) Uani 1 1 d . . .
H15 H 0.2071 0.9233 0.3578 0.077 Uiso 1 1 calc R . .
C16 C 0.1529(2) 0.9376(6) 0.2723(4) 0.0593(18) Uani 1 1 d . . .
C17 C 0.1242(2) 0.8748(6) 0.2148(4) 0.0560(17) Uani 1 1 d . . .
H17 H 0.1010 0.9128 0.1834 0.067 Uiso 1 1 calc R . .
C18 C 0.1299(2) 0.7538(6) 0.2037(4) 0.0574(17) Uani 1 1 d . . .
C19 C 0.0988(2) 0.6919(6) 0.1423(4) 0.0589(18) Uani 1 1 d . . .
H19 H 0.0758 0.7344 0.1162 0.071 Uiso 1 1 calc R . .
C20 C 0.0648(2) 0.5278(7) 0.0602(5) 0.074(2) Uani 1 1 d . . .
H20 H 0.0516 0.4822 0.0848 0.089 Uiso 1 1 calc R . .
C21 C 0.0350(2) 0.6087(8) 0.0071(6) 0.093(3) Uani 1 1 d . . .
H21A H 0.0228 0.6538 0.0324 0.139 Uiso 1 1 calc R . .
H21B H 0.0154 0.5625 -0.0318 0.139 Uiso 1 1 calc R . .
H21C H 0.0473 0.6622 -0.0139 0.139 Uiso 1 1 calc R . .
C22 C 0.0794(2) 0.4398(7) 0.0228(5) 0.069(2) Uani 1 1 d . . .
H22A H 0.0865 0.4802 -0.0126 0.082 Uiso 1 1 calc R . .
H22B H 0.0590 0.3823 -0.0040 0.082 Uiso 1 1 calc R . .
C23 C 0.12032(17) 0.2654(6) 0.0724(4) 0.0511(15) Uani 1 1 d . . .
H23 H 0.1008 0.2241 0.0336 0.061 Uiso 1 1 calc R . .
C24 C 0.15478(17) 0.1992(5) 0.1200(3) 0.0442(13) Uani 1 1 d . . .
C25 C 0.15695(19) 0.0779(6) 0.1044(4) 0.0521(15) Uani 1 1 d . . .
H25 H 0.1356 0.0414 0.0664 0.063 Uiso 1 1 calc R . .
C26 C 0.18963(19) 0.0133(5) 0.1436(4) 0.0499(15) Uani 1 1 d . . .
C27 C 0.2225(2) 0.0671(6) 0.1989(4) 0.0563(16) Uani 1 1 d . . .
H27 H 0.2453 0.0227 0.2239 0.068 Uiso 1 1 calc R . .
C28 C 0.22168(19) 0.1850(5) 0.2168(4) 0.0513(15) Uani 1 1 d . . .
H28 H 0.2437 0.2195 0.2544 0.062 Uiso 1 1 calc R . .
C29 C 0.18732(17) 0.2550(5) 0.1779(3) 0.0433(13) Uani 1 1 d . . .
C30 C 0.20733(19) 0.5538(6) 0.0947(4) 0.0584(17) Uani 1 1 d . . .
H30A H 0.2250 0.6168 0.1217 0.088 Uiso 1 1 calc R . .
H30B H 0.2044 0.5529 0.0445 0.088 Uiso 1 1 calc R . .
H30C H 0.2177 0.4786 0.1180 0.088 Uiso 1 1 calc R . .
Cl1 Cl 0.20575(4) 0.76087(19) 0.50586(10) 0.0677(5) Uani 1 1 d . . .
Cl2 Cl 0.14546(7) 1.08639(16) 0.28613(13) 0.0759(6) Uani 1 1 d . . .
Cl3 Cl 0.19106(6) -0.13772(15) 0.12418(12) 0.0737(6) Uani 1 1 d . . .
Cr1 Cr 0.0000 1.0000 0.0000 0.0368(3) Uani 1 2 d S . .
Mn1 Mn 0.0000 0.83127(10) 0.2500 0.0330(3) Uani 1 2 d S . .
Mn2 Mn 0.14649(3) 0.47817(8) 0.16462(6) 0.0499(3) Uani 1 1 d . . .
N1 N 0.00857(15) 0.8422(4) 0.1426(3) 0.0467(12) Uani 1 1 d . . .
N2 N 0.05152(19) 1.2026(5) 0.1181(3) 0.0638(15) Uani 1 1 d . . .
N3 N 0.07729(16) 0.8915(5) -0.0096(3) 0.0549(13) Uani 1 1 d . . .
N4 N 0.03763(14) 0.9650(4) 0.2915(3) 0.0423(11) Uani 1 1 d U . .
N5 N 0.09988(15) 0.5858(5) 0.1205(3) 0.0575(14) Uani 1 1 d . . .
N6 N 0.11433(14) 0.3770(4) 0.0792(3) 0.0515(13) Uani 1 1 d . . .
O1 O 0.04005(11) 0.7158(3) 0.2925(2) 0.0452(10) Uani 1 1 d . . .
O2 O 0.17145(16) 0.5773(4) 0.2461(3) 0.0713(14) Uani 1 1 d . . .
O3 O 0.18809(13) 0.3680(4) 0.1981(3) 0.0546(11) Uani 1 1 d . . .
O4 O 0.1095(2) 0.3742(5) 0.2160(4) 0.0938(19) Uani 1 1 d . . .
H4A H 0.0858 0.3552 0.1892 0.113 Uiso 1 1 d R . .
H4B H 0.1202 0.3562 0.2618 0.113 Uiso 1 1 d R . .
O5 O 0.17039(12) 0.5732(4) 0.0946(3) 0.0610(13) Uani 1 1 d . . .
H5 H 0.1544 0.6312 0.0622 0.073 Uiso 1 1 calc R . .
O6 O 0.12247(16) 0.6952(5) 0.9761(3) 0.0756(15) Uani 1 1 d D . .
O9 O 0.1953(5) 0.440(2) 0.3820(11) 0.094(5) Uani 0.33 1 d PU A 1
O8 O 0.0405(3) 0.5195(10) 0.1996(7) 0.064(3) Uani 0.40 1 d PDU . .
O9A O 0.1523(5) 0.3440(13) 0.3662(9) 0.076(4) Uani 0.37 1 d PU B 2
O9B O 0.2109(5) 0.3610(18) 0.3792(8) 0.113(8) Uani 0.30 1 d PU C 3
H7A H 0.0000 0.5118 0.2500 0.169 Uiso 0.70 2 d SPRD . .
H6A H 0.1315 0.7233 0.9502 0.169 Uiso 1 1 d RD . .
H8A H 0.0189 0.4912 0.1830 0.169 Uiso 0.40 1 d PRD . .
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'
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'
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
O7 O7 H7A 37.8 2 .
O7 O7 H8A 139.0 2 .
H7A O7 H8A 118.5 . .
N1 C1 Cr1 173.4(5) . .
N2 C2 Cr1 178.1(6) . .
N3 C3 Cr1 177.1(5) . .
O1 C4 C5 119.2(5) . .
O1 C4 C9 123.1(5) . .
C5 C4 C9 117.8(5) . .
C6 C5 C4 121.8(6) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C7 120.6(6) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 119.6(6) . .
C8 C7 Cl1 120.3(5) . .
C6 C7 Cl1 120.0(5) . .
C7 C8 C9 121.1(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 119.2(5) . .
C8 C9 C10 117.1(5) . .
C4 C9 C10 123.7(5) . .
N4 C10 C9 125.1(5) . .
N4 C10 H10 117.5 . .
C9 C10 H10 117.5 . .
C11 C11 C12 122.4(7) 2 .
C11 C11 N4 113.2(4) 2 .
C12 C11 N4 117.9(7) . .
C11 C11 H11 98.5 2 .
C12 C11 H11 98.5 . .
N4 C11 H11 98.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C13 C14 118.1(6) . .
O2 C13 C18 123.3(7) . .
C14 C13 C18 118.6(7) . .
C13 C14 C15 121.2(7) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C16 C15 C14 119.8(7) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 120.1(6) . .
C17 C16 Cl2 119.9(5) . .
C15 C16 Cl2 120.0(6) . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 120.2(7) . .
C17 C18 C19 118.0(6) . .
C13 C18 C19 121.8(6) . .
N5 C19 C18 126.9(6) . .
N5 C19 H19 116.6 . .
C18 C19 H19 116.6 . .
C21 C20 C22 112.4(8) . .
C21 C20 N5 116.5(7) . .
C22 C20 N5 107.4(6) . .
C21 C20 H20 106.6 . .
C22 C20 H20 106.6 . .
N5 C20 H20 106.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 N6 109.6(7) . .
C20 C22 H22A 109.7 . .
N6 C22 H22A 109.7 . .
C20 C22 H22B 109.7 . .
N6 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
N6 C23 C24 125.5(6) . .
N6 C23 H23 117.3 . .
C24 C23 H23 117.3 . .
C25 C24 C29 119.6(5) . .
C25 C24 C23 118.3(6) . .
C29 C24 C23 121.9(6) . .
C26 C25 C24 121.0(6) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 120.5(6) . .
C25 C26 Cl3 119.9(5) . .
C27 C26 Cl3 119.6(5) . .
C28 C27 C26 120.6(6) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
O3 C29 C24 124.5(5) . .
O3 C29 C28 117.7(5) . .
C24 C29 C28 117.8(5) . .
O5 C30 H30A 109.5 . .
O5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C3 Cr1 C3 180.00(14) . 5_575
C3 Cr1 C2 89.3(2) . 5_575
C3 Cr1 C2 90.7(2) 5_575 5_575
C3 Cr1 C2 90.7(2) . .
C3 Cr1 C2 89.3(2) 5_575 .
C2 Cr1 C2 179.997(1) 5_575 .
C3 Cr1 C1 92.8(2) . .
C3 Cr1 C1 87.2(2) 5_575 .
C2 Cr1 C1 91.4(2) 5_575 .
C2 Cr1 C1 88.6(2) . .
C3 Cr1 C1 87.2(2) . 5_575
C3 Cr1 C1 92.8(2) 5_575 5_575
C2 Cr1 C1 88.6(2) 5_575 5_575
C2 Cr1 C1 91.4(2) . 5_575
C1 Cr1 C1 179.998(1) . 5_575
O1 Mn1 O1 93.6(2) . 2
O1 Mn1 N4 174.06(18) . 2
O1 Mn1 N4 92.25(18) 2 2
O1 Mn1 N4 92.24(18) . .
O1 Mn1 N4 174.06(18) 2 .
N4 Mn1 N4 81.9(3) 2 .
O1 Mn1 N1 91.45(19) . 2
O1 Mn1 N1 92.70(18) 2 2
N4 Mn1 N1 89.2(2) 2 2
N4 Mn1 N1 86.27(19) . 2
O1 Mn1 N1 92.70(18) . .
O1 Mn1 N1 91.44(19) 2 .
N4 Mn1 N1 86.27(19) 2 .
N4 Mn1 N1 89.2(2) . .
N1 Mn1 N1 173.9(3) 2 .
O2 Mn2 O3 92.9(2) . .
O2 Mn2 N6 173.3(2) . .
O3 Mn2 N6 92.2(2) . .
O2 Mn2 N5 92.5(2) . .
O3 Mn2 N5 174.6(2) . .
N6 Mn2 N5 82.5(2) . .
O2 Mn2 O5 94.3(2) . .
O3 Mn2 O5 91.93(19) . .
N6 Mn2 O5 89.8(2) . .
N5 Mn2 O5 87.3(2) . .
O2 Mn2 O4 94.9(2) . .
O3 Mn2 O4 94.7(2) . .
N6 Mn2 O4 80.4(2) . .
N5 Mn2 O4 85.1(2) . .
O5 Mn2 O4 168.4(2) . .
C1 N1 Mn1 151.7(4) . .
C10 N4 C11 121.0(5) . .
C10 N4 Mn1 125.6(4) . .
C11 N4 Mn1 113.3(4) . .
C19 N5 C20 122.1(6) . .
C19 N5 Mn2 124.4(5) . .
C20 N5 Mn2 113.4(4) . .
C23 N6 C22 121.2(6) . .
C23 N6 Mn2 125.3(4) . .
C22 N6 Mn2 113.3(4) . .
C4 O1 Mn1 129.2(4) . .
C13 O2 Mn2 127.7(5) . .
C29 O3 Mn2 127.9(4) . .
Mn2 O4 H4A 120.7 . .
Mn2 O4 H4B 119.3 . .
H4A O4 H4B 120.0 . .
C30 O5 Mn2 126.3(4) . .
C30 O5 H5 116.9 . .
Mn2 O5 H5 116.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 O7 1.24(5) 2
O7 H7A 0.7816 .
O7 H8A 1.2711 .
C1 N1 1.163(7) .
C1 Cr1 2.089(6) .
C2 N2 1.163(8) .
C2 Cr1 2.083(7) .
C3 N3 1.162(7) .
C3 Cr1 2.082(6) .
C4 O1 1.330(7) .
C4 C5 1.393(8) .
C4 C9 1.424(8) .
C5 C6 1.365(9) .
C5 H5A 0.9300 .
C6 C7 1.383(10) .
C6 H6 0.9300 .
C7 C8 1.370(9) .
C7 Cl1 1.748(6) .
C8 C9 1.400(8) .
C8 H8 0.9300 .
C9 C10 1.435(8) .
C10 N4 1.303(7) .
C10 H10 0.9300 .
C11 C11 1.359(14) 2
C11 C12 1.459(14) .
C11 N4 1.483(8) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O2 1.359(8) .
C13 C14 1.389(11) .
C13 C18 1.410(10) .
C14 C15 1.397(10) .
C14 H14 0.9300 .
C15 C16 1.394(10) .
C15 H15 0.9300 .
C16 C17 1.383(10) .
C16 Cl2 1.732(7) .
C17 C18 1.405(9) .
C17 H17 0.9300 .
C18 C19 1.455(10) .
C19 N5 1.272(9) .
C19 H19 0.9300 .
C20 C21 1.477(11) .
C20 C22 1.480(12) .
C20 N5 1.500(9) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N6 1.489(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N6 1.287(8) .
C23 C24 1.442(8) .
C23 H23 0.9300 .
C24 C25 1.404(9) .
C24 C29 1.418(8) .
C25 C26 1.351(9) .
C25 H25 0.9300 .
C26 C27 1.393(9) .
C26 Cl3 1.741(6) .
C27 C28 1.372(9) .
C27 H27 0.9300 .
C28 C29 1.425(8) .
C28 H28 0.9300 .
C29 O3 1.325(7) .
C30 O5 1.411(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Cr1 C3 2.082(6) 5_575
Cr1 C2 2.083(7) 5_575
Cr1 C1 2.089(6) 5_575
Mn1 O1 1.890(4) .
Mn1 O1 1.890(4) 2
Mn1 N4 1.983(5) 2
Mn1 N4 1.983(5) .
Mn1 N1 2.306(5) 2
Mn1 N1 2.306(5) .
Mn2 O2 1.856(5) .
Mn2 O3 1.879(4) .
Mn2 N6 1.970(6) .
Mn2 N5 1.997(5) .
Mn2 O5 2.235(4) .
Mn2 O4 2.365(6) .
O4 H4A 0.8500 .
O4 H4B 0.8498 .
O5 H5 0.9300 .
O6 H6A 0.7974 .
O8 H8A 0.8017 .
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_4
O1 C4 C5 C6 178.6(6) . .
C9 C4 C5 C6 -0.8(10) . .
C4 C5 C6 C7 1.7(12) . .
C5 C6 C7 C8 -1.1(11) . .
C5 C6 C7 Cl1 -178.7(6) . .
C6 C7 C8 C9 -0.4(9) . .
Cl1 C7 C8 C9 177.1(5) . .
C7 C8 C9 C4 1.3(9) . .
C7 C8 C9 C10 -176.6(5) . .
O1 C4 C9 C8 180.0(5) . .
C5 C4 C9 C8 -0.7(8) . .
O1 C4 C9 C10 -2.3(9) . .
C5 C4 C9 C10 177.1(6) . .
C8 C9 C10 N4 178.7(5) . .
C4 C9 C10 N4 0.9(9) . .
O2 C13 C14 C15 -177.9(7) . .
C18 C13 C14 C15 0.8(11) . .
C13 C14 C15 C16 0.2(11) . .
C14 C15 C16 C17 -0.8(10) . .
C14 C15 C16 Cl2 178.9(6) . .
C15 C16 C17 C18 0.2(10) . .
Cl2 C16 C17 C18 -179.5(5) . .
C16 C17 C18 C13 0.9(10) . .
C16 C17 C18 C19 -179.9(6) . .
O2 C13 C18 C17 177.3(6) . .
C14 C13 C18 C17 -1.3(10) . .
O2 C13 C18 C19 -1.9(11) . .
C14 C13 C18 C19 179.4(7) . .
C17 C18 C19 N5 174.5(7) . .
C13 C18 C19 N5 -6.2(11) . .
C21 C20 C22 N6 169.4(6) . .
N5 C20 C22 N6 39.9(8) . .
N6 C23 C24 C25 -179.1(6) . .
N6 C23 C24 C29 -4.0(10) . .
C29 C24 C25 C26 0.0(9) . .
C23 C24 C25 C26 175.2(6) . .
C24 C25 C26 C27 -2.3(10) . .
C24 C25 C26 Cl3 178.6(5) . .
C25 C26 C27 C28 3.0(10) . .
Cl3 C26 C27 C28 -178.0(5) . .
C26 C27 C28 C29 -1.3(10) . .
C25 C24 C29 O3 -178.7(6) . .
C23 C24 C29 O3 6.3(9) . .
C25 C24 C29 C28 1.7(9) . .
C23 C24 C29 C28 -173.3(6) . .
C27 C28 C29 O3 179.3(6) . .
C27 C28 C29 C24 -1.1(9) . .
N3 C3 Cr1 C3 -176(11) . 5_575
N3 C3 Cr1 C2 47(11) . 5_575
N3 C3 Cr1 C2 -133(11) . .
N3 C3 Cr1 C1 138(11) . .
N3 C3 Cr1 C1 -42(11) . 5_575
N2 C2 Cr1 C3 -134(20) . .
N2 C2 Cr1 C3 46(20) . 5_575
N2 C2 Cr1 C2 -154(19) . 5_575
N2 C2 Cr1 C1 -41(20) . .
N2 C2 Cr1 C1 139(20) . 5_575
N1 C1 Cr1 C3 145(5) . .
N1 C1 Cr1 C3 -35(5) . 5_575
N1 C1 Cr1 C2 -126(5) . 5_575
N1 C1 Cr1 C2 54(5) . .
N1 C1 Cr1 C1 -61(10) . 5_575
Cr1 C1 N1 Mn1 1(6) . .
O1 Mn1 N1 C1 -154.6(10) . .
O1 Mn1 N1 C1 111.7(10) 2 .
N4 Mn1 N1 C1 19.6(10) 2 .
N4 Mn1 N1 C1 -62.4(10) . .
N1 Mn1 N1 C1 -21.4(10) 2 .
C9 C10 N4 C11 -176.0(7) . .
C9 C10 N4 Mn1 7.3(8) . .
C11 C11 N4 C10 -157.2(10) 2 .
C12 C11 N4 C10 -4.8(13) . .
C11 C11 N4 Mn1 19.8(13) 2 .
C12 C11 N4 Mn1 172.3(8) . .
O1 Mn1 N4 C10 -10.6(5) . .
O1 Mn1 N4 C10 160.9(16) 2 .
N4 Mn1 N4 C10 170.3(6) 2 .
N1 Mn1 N4 C10 80.7(5) 2 .
N1 Mn1 N4 C10 -103.3(5) . .
O1 Mn1 N4 C11 172.5(5) . .
O1 Mn1 N4 C11 -16(2) 2 .
N4 Mn1 N4 C11 -6.6(5) 2 .
N1 Mn1 N4 C11 -96.2(6) 2 .
N1 Mn1 N4 C11 79.8(6) . .
C18 C19 N5 C20 174.9(7) . .
C18 C19 N5 Mn2 -2.3(10) . .
C21 C20 N5 C19 24.3(12) . .
C22 C20 N5 C19 151.3(7) . .
C21 C20 N5 Mn2 -158.2(7) . .
C22 C20 N5 Mn2 -31.2(8) . .
O2 Mn2 N5 C19 12.8(6) . .
O3 Mn2 N5 C19 -164(2) . .
N6 Mn2 N5 C19 -171.5(6) . .
O5 Mn2 N5 C19 -81.4(6) . .
O4 Mn2 N5 C19 107.5(6) . .
O2 Mn2 N5 C20 -164.6(5) . .
O3 Mn2 N5 C20 19(3) . .
N6 Mn2 N5 C20 11.1(5) . .
O5 Mn2 N5 C20 101.2(5) . .
O4 Mn2 N5 C20 -69.9(5) . .
C24 C23 N6 C22 174.2(6) . .
C24 C23 N6 Mn2 -10.3(9) . .
C20 C22 N6 C23 143.3(7) . .
C20 C22 N6 Mn2 -32.7(7) . .
O2 Mn2 N6 C23 -123.5(18) . .
O3 Mn2 N6 C23 16.8(6) . .
N5 Mn2 N6 C23 -163.9(6) . .
O5 Mn2 N6 C23 108.7(5) . .
O4 Mn2 N6 C23 -77.6(5) . .
O2 Mn2 N6 C22 52(2) . .
O3 Mn2 N6 C22 -167.3(5) . .
N5 Mn2 N6 C22 11.9(5) . .
O5 Mn2 N6 C22 -75.4(5) . .
O4 Mn2 N6 C22 98.3(5) . .
C5 C4 O1 Mn1 175.3(5) . .
C9 C4 O1 Mn1 -5.4(8) . .
O1 Mn1 O1 C4 -169.3(6) 2 .
N4 Mn1 O1 C4 19(2) 2 .
N4 Mn1 O1 C4 9.8(5) . .
N1 Mn1 O1 C4 -76.5(5) 2 .
N1 Mn1 O1 C4 99.1(5) . .
C14 C13 O2 Mn2 -162.4(6) . .
C18 C13 O2 Mn2 18.9(10) . .
O3 Mn2 O2 C13 158.7(6) . .
N6 Mn2 O2 C13 -61(2) . .
N5 Mn2 O2 C13 -21.0(6) . .
O5 Mn2 O2 C13 66.5(6) . .
O4 Mn2 O2 C13 -106.4(6) . .
C24 C29 O3 Mn2 6.9(9) . .
C28 C29 O3 Mn2 -173.5(4) . .
O2 Mn2 O3 C29 160.5(5) . .
N6 Mn2 O3 C29 -15.2(5) . .
N5 Mn2 O3 C29 -23(3) . .
O5 Mn2 O3 C29 -105.1(5) . .
O4 Mn2 O3 C29 65.3(5) . .
O2 Mn2 O5 C30 84.2(5) . .
O3 Mn2 O5 C30 -8.8(5) . .
N6 Mn2 O5 C30 -101.0(5) . .
N5 Mn2 O5 C30 176.5(5) . .
O4 Mn2 O5 C30 -133.7(9) . .
