#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022675.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_7022675
loop_
_publ_author_name
'Maxim, Catalin'
'Pardo, Emilio'
'Hosseini, Mir Wais'
'Ferlay, Sylvie'
'Train, Cyrille'
_publ_section_title
;
 The odd association of a C(3h) trisamidinium cation and tosylate anion
 with a series of linear oxalate-bridged trinuclear heterometallic
 complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4704
_journal_page_last               4713
_journal_paper_doi               10.1039/c3dt32770a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C58 H80 Cr2 Mn N12 O40 S2'
_chemical_formula_weight         1808.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.4810(10)
_cell_angle_beta                 92.5320(10)
_cell_angle_gamma                94.8230(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7134(2)
_cell_length_b                   15.3318(3)
_cell_length_c                   15.4825(4)
_cell_measurement_reflns_used    32517
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.41
_cell_volume                     1897.84(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0203
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             937
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+3.2517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                5788
_reflns_number_total             6367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32770a.txt
_cod_data_source_block           e2343
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      P-1
_cod_database_code               7022675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1M C 0.5045(17) 0.0027(12) 0.8720(13) 0.127(7) Uani 0.52 1 d PDU A 1
H1MA H 0.5644 -0.0344 0.8234 0.190 Uiso 0.52 1 calc PR A 1
H1MB H 0.4518 -0.0375 0.8986 0.190 Uiso 0.52 1 calc PR A 1
H1MC H 0.5716 0.0519 0.9200 0.190 Uiso 0.52 1 calc PR A 1
O1M O 0.3850(9) 0.0478(7) 0.8305(6) 0.049(2) Uani 0.52 1 d PDU A 1
H1M H 0.4057 0.0420 0.7775 0.074 Uiso 0.52 1 calc PR A 1
C12M C 0.555(3) 0.0322(13) 0.8858(15) 0.144(7) Uani 0.48 1 d PDU B 2
H12A H 0.5195 -0.0306 0.8809 0.216 Uiso 0.48 1 calc PR B 2
H12B H 0.5540 0.0762 0.9496 0.216 Uiso 0.48 1 calc PR B 2
H12C H 0.6587 0.0332 0.8671 0.216 Uiso 0.48 1 calc PR B 2
O12M O 0.4484(19) 0.0609(10) 0.8214(10) 0.108(5) Uani 0.48 1 d PDU B 2
H12M H 0.4043 0.0130 0.7796 0.162 Uiso 0.48 1 calc PR B 2
O4W O 0.2277(5) 0.1917(3) 0.9053(3) 0.0949(13) Uani 1 1 d G . .
H4WA H 0.2914 0.1525 0.8739 0.142 Uiso 1 1 d G . .
H4WB H 0.2792 0.2456 0.9405 0.142 Uiso 1 1 d G . .
C1 C 0.1769(4) 0.1810(2) 0.1085(2) 0.0261(6) Uani 1 1 d . . .
C2 C 0.0315(4) 0.2044(2) 0.06480(19) 0.0246(6) Uani 1 1 d . . .
C3 C 0.2776(3) 0.4339(2) 0.0328(2) 0.0257(6) Uani 1 1 d . . .
C4 C 0.1709(3) 0.50601(19) 0.09238(19) 0.0245(6) Uani 1 1 d . . .
C5 C 0.1536(3) 0.4180(2) 0.3598(2) 0.0244(6) Uani 1 1 d . . .
C6 C 0.3146(3) 0.46699(19) 0.3560(2) 0.0239(6) Uani 1 1 d . . .
Cr1 Cr 0.19401(5) 0.37532(3) 0.17256(3) 0.02021(13) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.0000 0.0000 0.0433(2) Uani 1 2 d S . .
O1 O 0.1957(3) 0.09670(15) 0.08905(16) 0.0379(6) Uani 1 1 d . . .
O2 O -0.0656(3) 0.13818(15) 0.01568(14) 0.0327(5) Uani 1 1 d . . .
O1W O -0.1098(4) 0.0170(2) 0.1264(2) 0.0609(8) Uani 1 1 d D . .
O3 O 0.2659(2) 0.25221(13) 0.16313(13) 0.0252(4) Uani 1 1 d . . .
O4 O 0.0220(2) 0.29142(14) 0.08462(13) 0.0256(4) Uani 1 1 d . . .
O5 O 0.0761(2) 0.37807(14) 0.27926(13) 0.0262(4) Uani 1 1 d . . .
O6 O 0.3548(2) 0.45042(14) 0.27326(14) 0.0254(4) Uani 1 1 d . . .
O7 O 0.1102(3) 0.41922(16) 0.43393(14) 0.0348(5) Uani 1 1 d . . .
O8 O 0.3903(3) 0.51677(16) 0.42960(15) 0.0343(5) Uani 1 1 d . . .
O9 O 0.3111(2) 0.37333(14) 0.06761(14) 0.0265(4) Uani 1 1 d . . .
O10 O 0.1242(2) 0.48932(14) 0.16240(14) 0.0260(4) Uani 1 1 d . . .
O11 O 0.3211(3) 0.43620(16) -0.03989(15) 0.0383(6) Uani 1 1 d . . .
O12 O 0.1419(3) 0.57256(15) 0.07167(15) 0.0334(5) Uani 1 1 d . . .
H1W H -0.187(4) -0.016(3) 0.129(4) 0.09(2) Uiso 1 1 d D . .
H2W H -0.097(7) 0.0738(11) 0.160(4) 0.13(3) Uiso 1 1 d D . .
C22 C 0.5894(4) 0.2564(3) 0.6938(2) 0.0378(8) Uani 1 1 d . . .
C23 C 0.5244(5) 0.3158(3) 0.7841(3) 0.0533(11) Uani 1 1 d . . .
H23A H 0.4620 0.2751 0.8060 0.080 Uiso 1 1 calc R . .
H23B H 0.4623 0.3599 0.7731 0.080 Uiso 1 1 calc R . .
H23C H 0.6078 0.3501 0.8306 0.080 Uiso 1 1 calc R . .
C24 C 0.5591(4) 0.1585(3) 0.6562(2) 0.0441(9) Uani 1 1 d . . .
H24 H 0.4942 0.1291 0.6854 0.053 Uiso 1 1 calc R . .
C25 C 0.6834(4) 0.2987(2) 0.6478(2) 0.0399(8) Uani 1 1 d . . .
H25 H 0.7052 0.3644 0.6724 0.048 Uiso 1 1 calc R . .
C26 C 0.7457(4) 0.2451(2) 0.5660(2) 0.0353(7) Uani 1 1 d . . .
H26 H 0.8075 0.2746 0.5353 0.042 Uiso 1 1 calc R . .
C27 C 0.6240(4) 0.1034(2) 0.5756(2) 0.0373(8) Uani 1 1 d . . .
H27 H 0.6059 0.0376 0.5525 0.045 Uiso 1 1 calc R . .
C28 C 0.7154(4) 0.1471(2) 0.5302(2) 0.0274(6) Uani 1 1 d . . .
O13 O 0.9273(3) 0.1278(2) 0.41501(19) 0.0589(8) Uani 1 1 d . . .
O14 O 0.6671(4) 0.0674(2) 0.35174(18) 0.0639(9) Uani 1 1 d . . .
O15 O 0.8055(4) -0.01343(18) 0.4279(2) 0.0583(8) Uani 1 1 d . . .
S1 S 0.78744(9) 0.07685(5) 0.42344(5) 0.02951(19) Uani 1 1 d . . .
C7 C 0.3040(3) 0.27383(19) 0.48966(19) 0.0222(6) Uani 1 1 d . . .
C8 C 0.0142(3) 0.2240(2) 0.73678(19) 0.0231(6) Uani 1 1 d . . .
C9 C 0.2702(3) 0.5445(2) 0.79335(19) 0.0224(6) Uani 1 1 d . . .
C10 C 0.1403(3) 0.3837(2) 0.76127(19) 0.0229(6) Uani 1 1 d . . .
H10 H 0.1052 0.4072 0.8209 0.027 Uiso 1 1 calc R . .
C11 C 0.1063(3) 0.2882(2) 0.70380(19) 0.0224(6) Uani 1 1 d . . .
C12 C 0.1592(3) 0.2530(2) 0.61499(19) 0.0238(6) Uani 1 1 d . . .
H12 H 0.1376 0.1889 0.5769 0.029 Uiso 1 1 calc R . .
C13 C 0.2447(3) 0.3137(2) 0.58304(19) 0.0232(6) Uani 1 1 d . . .
C14 C 0.2785(3) 0.4095(2) 0.64008(19) 0.0231(6) Uani 1 1 d . . .
H14 H 0.3352 0.4502 0.6185 0.028 Uiso 1 1 calc R . .
C15 C 0.2270(3) 0.44414(19) 0.72959(19) 0.0224(6) Uani 1 1 d . . .
C16 C 0.3336(4) 0.6741(2) 0.9298(2) 0.0277(6) Uani 1 1 d . . .
H16A H 0.4329 0.6894 0.9660 0.033 Uiso 1 1 calc R . .
H16B H 0.2556 0.7041 0.9706 0.033 Uiso 1 1 calc R . .
C17 C 0.3398(4) 0.7046(2) 0.8460(2) 0.0285(7) Uani 1 1 d . . .
H17A H 0.2691 0.7516 0.8506 0.034 Uiso 1 1 calc R . .
H17B H 0.4434 0.7303 0.8417 0.034 Uiso 1 1 calc R . .
C18 C 0.3298(4) 0.1698(2) 0.3400(2) 0.0303(7) Uani 1 1 d . . .
H18A H 0.2649 0.1647 0.2853 0.036 Uiso 1 1 calc R . .
H18B H 0.3743 0.1106 0.3269 0.036 Uiso 1 1 calc R . .
C19 C 0.4560(4) 0.2538(2) 0.36764(19) 0.0277(6) Uani 1 1 d . . .
H19A H 0.5583 0.2328 0.3651 0.033 Uiso 1 1 calc R . .
H19B H 0.4463 0.2887 0.3274 0.033 Uiso 1 1 calc R . .
C20 C -0.0960(4) 0.0865(2) 0.7449(2) 0.0379(8) Uani 1 1 d . . .
H20A H -0.0405 0.0481 0.7701 0.046 Uiso 1 1 calc R . .
H20B H -0.1831 0.0473 0.7029 0.046 Uiso 1 1 calc R . .
C21 C -0.1490(4) 0.1723(2) 0.8236(2) 0.0319(7) Uani 1 1 d . . .
H21A H -0.2604 0.1719 0.8181 0.038 Uiso 1 1 calc R . .
H21B H -0.1164 0.1737 0.8849 0.038 Uiso 1 1 calc R . .
N1 N 0.2916(3) 0.61504(16) 0.76552(17) 0.0252(5) Uani 1 1 d . . .
H1 H 0.2793 0.6097 0.7082 0.030 Uiso 1 1 calc R . .
N2 N 0.2932(3) 0.57162(17) 0.88423(16) 0.0274(5) Uani 1 1 d . . .
H2 H 0.2855 0.5339 0.9134 0.033 Uiso 1 1 calc R . .
N3 N 0.0057(3) 0.13097(17) 0.69709(18) 0.0306(6) Uani 1 1 d . . .
H3 H 0.0537 0.1002 0.6492 0.037 Uiso 1 1 calc R . .
N4 N -0.0710(3) 0.25256(17) 0.80767(17) 0.0264(5) Uani 1 1 d . . .
H4 H -0.0800 0.3111 0.8408 0.032 Uiso 1 1 calc R . .
N5 N 0.4250(3) 0.31140(17) 0.46462(16) 0.0257(5) Uani 1 1 d . . .
H5 H 0.4797 0.3632 0.5002 0.031 Uiso 1 1 calc R . .
N6 N 0.2423(3) 0.19376(17) 0.42306(16) 0.0279(6) Uani 1 1 d . . .
H6 H 0.1615 0.1600 0.4277 0.033 Uiso 1 1 calc R . .
O2W O -0.2171(3) 0.38809(17) 0.41302(15) 0.0347(5) Uani 1 1 d D . .
O3W O -0.0717(4) 0.1937(2) 0.26231(19) 0.0537(7) Uani 1 1 d D . .
H3W H -0.094(5) 0.184(3) 0.3092(18) 0.063(14) Uiso 1 1 d D . .
H4W H -0.045(6) 0.2481(12) 0.267(3) 0.070(15) Uiso 1 1 d D . .
H5W H -0.1226(5) 0.398(3) 0.416(3) 0.051(13) Uiso 1 1 d D . .
H6W H -0.259(4) 0.425(2) 0.457(2) 0.062(14) Uiso 1 1 d D . .
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'
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'
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'
S S 0.1246 0.1234 '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
O12M C12M H12A 109.5 . .
O12M C12M H12B 109.5 . .
H12A C12M H12B 109.5 . .
O12M C12M H12C 109.5 . .
H12A C12M H12C 109.5 . .
H12B C12M H12C 109.5 . .
C12M O12M H12M 109.5 . .
H4WA O4W H4WB 109.5 . .
O1 C1 O3 126.1(3) . .
O1 C1 C2 118.6(3) . .
O3 C1 C2 115.3(2) . .
O2 C2 O4 125.9(3) . .
O2 C2 C1 118.6(3) . .
O4 C2 C1 115.5(2) . .
O11 C3 O9 125.3(3) . .
O11 C3 C4 121.4(3) . .
O9 C3 C4 113.3(2) . .
O12 C4 O10 126.2(3) . .
O12 C4 C3 119.8(3) . .
O10 C4 C3 114.0(2) . .
O7 C5 O5 125.7(3) . .
O7 C5 C6 120.8(3) . .
O5 C5 C6 113.6(2) . .
O8 C6 O6 126.3(3) . .
O8 C6 C5 119.0(3) . .
O6 C6 C5 114.7(2) . .
O9 Cr1 O10 82.80(8) . .
O9 Cr1 O6 97.04(9) . .
O10 Cr1 O6 92.27(9) . .
O9 Cr1 O5 179.66(9) . .
O10 Cr1 O5 97.03(9) . .
O6 Cr1 O5 82.67(8) . .
O9 Cr1 O4 90.48(9) . .
O10 Cr1 O4 92.70(9) . .
O6 Cr1 O4 171.45(8) . .
O5 Cr1 O4 89.82(8) . .
O9 Cr1 O3 90.37(8) . .
O10 Cr1 O3 171.83(8) . .
O6 Cr1 O3 93.01(8) . .
O5 Cr1 O3 89.82(9) . .
O4 Cr1 O3 82.85(8) . .
O1W Mn1 O1W 180.0(2) 2 .
O1W Mn1 O2 92.57(11) 2 .
O1W Mn1 O2 87.43(11) . .
O1W Mn1 O2 87.43(11) 2 2
O1W Mn1 O2 92.57(11) . 2
O2 Mn1 O2 180.00(15) . 2
O1W Mn1 O1 92.42(11) 2 .
O1W Mn1 O1 87.58(11) . .
O2 Mn1 O1 77.49(8) . .
O2 Mn1 O1 102.51(8) 2 .
O1W Mn1 O1 87.58(11) 2 2
O1W Mn1 O1 92.42(11) . 2
O2 Mn1 O1 102.51(8) . 2
O2 Mn1 O1 77.49(8) 2 2
O1 Mn1 O1 180.0(2) . 2
C1 O1 Mn1 112.2(2) . .
C2 O2 Mn1 113.0(2) . .
Mn1 O1W H1W 125(4) . .
Mn1 O1W H2W 107(4) . .
H1W O1W H2W 120(5) . .
C1 O3 Cr1 112.85(19) . .
C2 O4 Cr1 113.42(19) . .
C5 O5 Cr1 114.26(18) . .
C6 O6 Cr1 114.20(18) . .
C3 O9 Cr1 114.63(18) . .
C4 O10 Cr1 114.43(18) . .
C24 C22 C25 118.3(3) . .
C24 C22 C23 121.0(4) . .
C25 C22 C23 120.7(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 C27 121.2(3) . .
C22 C24 H24 119.4 . .
C27 C24 H24 119.4 . .
C26 C25 C22 121.3(3) . .
C26 C25 H25 119.4 . .
C22 C25 H25 119.4 . .
C25 C26 C28 119.4(3) . .
C25 C26 H26 120.3 . .
C28 C26 H26 120.3 . .
C28 C27 C24 119.5(3) . .
C28 C27 H27 120.3 . .
C24 C27 H27 120.3 . .
C27 C28 C26 120.3(3) . .
C27 C28 S1 119.2(2) . .
C26 C28 S1 120.5(2) . .
O13 S1 O15 114.80(19) . .
O13 S1 O14 112.2(2) . .
O15 S1 O14 110.7(2) . .
O13 S1 C28 107.02(15) . .
O15 S1 C28 106.65(15) . .
O14 S1 C28 104.67(15) . .
N5 C7 N6 112.5(2) . .
N5 C7 C13 124.4(3) . .
N6 C7 C13 123.1(3) . .
N4 C8 N3 112.1(3) . .
N4 C8 C11 124.1(3) . .
N3 C8 C11 123.8(3) . .
N2 C9 N1 112.9(3) . .
N2 C9 C15 122.8(3) . .
N1 C9 C15 124.3(3) . .
C11 C10 C15 120.0(3) . .
C11 C10 H10 120.0 . .
C15 C10 H10 120.0 . .
C10 C11 C12 120.1(3) . .
C10 C11 C8 120.2(2) . .
C12 C11 C8 119.7(3) . .
C11 C12 C13 119.9(3) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 120.3(3) . .
C12 C13 C7 118.8(3) . .
C14 C13 C7 120.9(3) . .
C13 C14 C15 119.5(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C10 C15 C14 120.2(3) . .
C10 C15 C9 119.5(2) . .
C14 C15 C9 120.2(3) . .
N2 C16 C17 102.6(2) . .
N2 C16 H16A 111.2 . .
C17 C16 H16A 111.2 . .
N2 C16 H16B 111.2 . .
C17 C16 H16B 111.2 . .
H16A C16 H16B 109.2 . .
N1 C17 C16 102.6(2) . .
N1 C17 H17A 111.2 . .
C16 C17 H17A 111.2 . .
N1 C17 H17B 111.2 . .
C16 C17 H17B 111.2 . .
H17A C17 H17B 109.2 . .
N6 C18 C19 103.1(2) . .
N6 C18 H18A 111.1 . .
C19 C18 H18A 111.1 . .
N6 C18 H18B 111.1 . .
C19 C18 H18B 111.1 . .
H18A C18 H18B 109.1 . .
N5 C19 C18 102.3(2) . .
N5 C19 H19A 111.3 . .
C18 C19 H19A 111.3 . .
N5 C19 H19B 111.3 . .
C18 C19 H19B 111.3 . .
H19A C19 H19B 109.2 . .
N3 C20 C21 102.7(2) . .
N3 C20 H20A 111.2 . .
C21 C20 H20A 111.2 . .
N3 C20 H20B 111.2 . .
C21 C20 H20B 111.2 . .
H20A C20 H20B 109.1 . .
N4 C21 C20 102.5(2) . .
N4 C21 H21A 111.3 . .
C20 C21 H21A 111.3 . .
N4 C21 H21B 111.3 . .
C20 C21 H21B 111.3 . .
H21A C21 H21B 109.2 . .
C9 N1 C17 110.5(2) . .
C9 N1 H1 124.7 . .
C17 N1 H1 124.7 . .
C9 N2 C16 111.3(2) . .
C9 N2 H2 124.4 . .
C16 N2 H2 124.4 . .
C8 N3 C20 111.2(2) . .
C8 N3 H3 124.4 . .
C20 N3 H3 124.4 . .
C8 N4 C21 111.5(2) . .
C8 N4 H4 124.3 . .
C21 N4 H4 124.3 . .
C7 N5 C19 111.3(2) . .
C7 N5 H5 124.3 . .
C19 N5 H5 124.3 . .
C7 N6 C18 110.8(2) . .
C7 N6 H6 124.6 . .
C18 N6 H6 124.6 . .
H5W O2W H6W 115(4) . .
H3W O3W H4W 119(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1M O1M 1.5424(16) .
C1M H1MA 0.9600 .
C1M H1MB 0.9600 .
C1M H1MC 0.9600 .
O1M H1M 0.8200 .
C12M O12M 1.5417(11) .
C12M H12A 0.9600 .
C12M H12B 0.9600 .
C12M H12C 0.9600 .
O12M H12M 0.8200 .
O4W H4WA 0.8731 .
O4W H4WB 0.8679 .
C1 O1 1.237(4) .
C1 O3 1.266(3) .
C1 C2 1.543(4) .
C2 O2 1.238(4) .
C2 O4 1.260(4) .
C3 O11 1.215(4) .
C3 O9 1.285(4) .
C3 C4 1.551(4) .
C4 O12 1.223(4) .
C4 O10 1.281(3) .
C5 O7 1.218(4) .
C5 O5 1.288(3) .
C5 C6 1.549(4) .
C6 O8 1.225(4) .
C6 O6 1.278(3) .
Cr1 O9 1.948(2) .
Cr1 O10 1.957(2) .
Cr1 O6 1.970(2) .
Cr1 O5 1.972(2) .
Cr1 O4 1.977(2) .
Cr1 O3 1.993(2) .
Mn1 O1W 2.152(3) 2
Mn1 O1W 2.152(3) .
Mn1 O2 2.167(2) .
Mn1 O2 2.167(2) 2
Mn1 O1 2.193(2) .
Mn1 O1 2.193(2) 2
O1W H1W 0.8202(7) .
O1W H2W 0.8201(12) .
C22 C24 1.383(5) .
C22 C25 1.383(5) .
C22 C23 1.513(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C27 1.388(5) .
C24 H24 0.9300 .
C25 C26 1.384(5) .
C25 H25 0.9300 .
C26 C28 1.384(4) .
C26 H26 0.9300 .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C28 S1 1.769(3) .
O13 S1 1.430(3) .
O14 S1 1.450(3) .
O15 S1 1.434(3) .
C7 N5 1.303(4) .
C7 N6 1.316(4) .
C7 C13 1.474(4) .
C8 N4 1.306(4) .
C8 N3 1.313(4) .
C8 C11 1.470(4) .
C9 N2 1.306(4) .
C9 N1 1.311(4) .
C9 C15 1.481(4) .
C10 C11 1.390(4) .
C10 C15 1.390(4) .
C10 H10 0.9300 .
C11 C12 1.388(4) .
C12 C13 1.391(4) .
C12 H12 0.9300 .
C13 C14 1.392(4) .
C14 C15 1.392(4) .
C14 H14 0.9300 .
C16 N2 1.459(4) .
C16 C17 1.540(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.471(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.464(4) .
C18 C19 1.532(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N5 1.473(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.463(4) .
C20 C21 1.534(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N4 1.464(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 H3 0.8600 .
N4 H4 0.8600 .
N5 H5 0.8600 .
N6 H6 0.8600 .
O2W H5W 0.8201(12) .
O2W H6W 0.8202(8) .
O3W H3W 0.8202(8) .
O3W H4W 0.8201(12) .
