#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:41:46 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022676.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_7022676
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 Fe N12 O40 S2'
_chemical_formula_weight         1809.31
_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                112.5550(10)
_cell_angle_beta                 92.7400(10)
_cell_angle_gamma                94.8370(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7301(2)
_cell_length_b                   15.2924(4)
_cell_length_c                   15.4365(4)
_cell_measurement_reflns_used    30656
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.41
_cell_volume                     1889.22(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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24038
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_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          0.0897
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5455
_reflns_number_total             5972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32770a.txt
_cod_data_source_block           e2345
_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               7022676
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 0.5182(10) 0.0096(8) 0.8746(7) 0.057(3) Uani 0.52 1 d PDU A 1
H1MA H 0.6060 0.0107 0.8397 0.086 Uiso 0.52 1 calc PR A 1
H1MB H 0.4883 -0.0546 0.8684 0.086 Uiso 0.52 1 calc PR A 1
H1MC H 0.5444 0.0495 0.9398 0.086 Uiso 0.52 1 calc PR A 1
O1M O 0.3835(6) 0.0465(4) 0.8358(4) 0.0507(15) Uani 0.52 1 d PDU A 1
H1M H 0.3806 0.0257 0.7781 0.076 Uiso 0.52 1 calc PR A 1
C12M C 0.548(2) 0.0360(14) 0.8917(11) 0.130(6) Uani 0.48 1 d PDU B 2
H12A H 0.5261 -0.0313 0.8755 0.194 Uiso 0.48 1 calc PR B 2
H12B H 0.5139 0.0701 0.9526 0.194 Uiso 0.48 1 calc PR B 2
H12C H 0.6569 0.0519 0.8929 0.194 Uiso 0.48 1 calc PR B 2
O12M O 0.4623(9) 0.0635(5) 0.8180(5) 0.0664(19) Uani 0.48 1 d PDU B 2
H12M H 0.4297 0.0151 0.7721 0.100 Uiso 0.48 1 calc PR B 2
O4W O 0.2316(4) 0.1854(3) 0.9009(3) 0.0988(12) Uani 1 1 d G . .
H4WA H 0.2995 0.1547 0.8646 0.148 Uiso 1 1 d G . .
H4WB H 0.2778 0.2366 0.9448 0.148 Uiso 1 1 d G . .
C1 C 0.1757(3) 0.17802(18) 0.10764(18) 0.0248(6) Uani 1 1 d . . .
C2 C 0.0298(3) 0.20156(18) 0.06362(18) 0.0224(5) Uani 1 1 d . . .
C3 C 0.2775(3) 0.43185(18) 0.03163(19) 0.0247(6) Uani 1 1 d . . .
C4 C 0.1716(3) 0.50451(17) 0.09168(18) 0.0232(5) Uani 1 1 d . . .
C5 C 0.1532(3) 0.41665(17) 0.35959(19) 0.0240(6) Uani 1 1 d . . .
C6 C 0.3141(3) 0.46585(17) 0.35570(19) 0.0231(6) Uani 1 1 d . . .
Cr1 Cr 0.19334(4) 0.37295(3) 0.17170(3) 0.01929(12) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.0000 0.03382(16) Uani 1 2 d S . .
O1 O 0.1936(2) 0.09375(13) 0.08818(15) 0.0374(5) Uani 1 1 d . . .
O2 O -0.0676(2) 0.13527(13) 0.01449(13) 0.0293(4) Uani 1 1 d . . .
O1W O -0.1057(3) 0.01410(18) 0.12171(18) 0.0515(6) Uani 1 1 d D . .
O3 O 0.26497(19) 0.24977(12) 0.16236(12) 0.0242(4) Uani 1 1 d . . .
O4 O 0.02094(19) 0.28902(12) 0.08328(12) 0.0235(4) Uani 1 1 d . . .
O5 O 0.07582(19) 0.37582(13) 0.27869(12) 0.0251(4) Uani 1 1 d . . .
O6 O 0.35435(19) 0.44873(12) 0.27312(12) 0.0239(4) Uani 1 1 d . . .
O7 O 0.1097(2) 0.41833(14) 0.43419(13) 0.0339(5) Uani 1 1 d . . .
O8 O 0.3893(2) 0.51654(14) 0.42998(14) 0.0329(4) Uani 1 1 d . . .
O9 O 0.3099(2) 0.37045(12) 0.06626(13) 0.0261(4) Uani 1 1 d . . .
O10 O 0.1239(2) 0.48749(12) 0.16153(12) 0.0243(4) Uani 1 1 d . . .
O11 O 0.3221(2) 0.43475(15) -0.04063(14) 0.0372(5) Uani 1 1 d . . .
O12 O 0.1428(2) 0.57121(13) 0.07089(14) 0.0318(4) Uani 1 1 d . . .
H1W H -0.176(4) -0.025(3) 0.122(4) 0.104(19) Uiso 1 1 d D . .
H2W H -0.093(6) 0.0693(12) 0.160(3) 0.094(18) Uiso 1 1 d D . .
C22 C 0.5902(3) 0.2571(2) 0.6923(2) 0.0359(7) Uani 1 1 d . . .
C23 C 0.5254(4) 0.3170(3) 0.7825(2) 0.0521(9) Uani 1 1 d . . .
H23A H 0.4628 0.2764 0.8045 0.078 Uiso 1 1 calc R . .
H23B H 0.4635 0.3611 0.7710 0.078 Uiso 1 1 calc R . .
H23C H 0.6086 0.3516 0.8293 0.078 Uiso 1 1 calc R . .
C24 C 0.5596(3) 0.1589(2) 0.6549(2) 0.0412(7) Uani 1 1 d . . .
H24 H 0.4944 0.1297 0.6842 0.049 Uiso 1 1 calc R . .
C25 C 0.6843(4) 0.2987(2) 0.6462(2) 0.0382(7) Uani 1 1 d . . .
H25 H 0.7067 0.3647 0.6708 0.046 Uiso 1 1 calc R . .
C26 C 0.7463(3) 0.2449(2) 0.5642(2) 0.0331(6) Uani 1 1 d . . .
H26 H 0.8079 0.2743 0.5335 0.040 Uiso 1 1 calc R . .
C27 C 0.6240(3) 0.1033(2) 0.5747(2) 0.0350(7) Uani 1 1 d . . .
H27 H 0.6059 0.0373 0.5520 0.042 Uiso 1 1 calc R . .
C28 C 0.7156(3) 0.14661(18) 0.52856(19) 0.0254(6) Uani 1 1 d . . .
O13 O 0.9273(3) 0.12612(18) 0.41303(16) 0.0540(6) Uani 1 1 d . . .
O14 O 0.6673(3) 0.06561(19) 0.34922(16) 0.0603(7) Uani 1 1 d . . .
O15 O 0.8058(3) -0.01465(16) 0.42706(18) 0.0565(7) Uani 1 1 d . . .
S1 S 0.78687(7) 0.07535(5) 0.42166(5) 0.02731(16) Uani 1 1 d . . .
C7 C 0.3034(3) 0.27397(17) 0.49000(18) 0.0211(5) Uani 1 1 d . . .
C8 C 0.0125(3) 0.22450(17) 0.73729(18) 0.0215(5) Uani 1 1 d . . .
C9 C 0.2706(3) 0.54605(17) 0.79465(18) 0.0211(5) Uani 1 1 d . . .
C10 C 0.1394(3) 0.38500(17) 0.76187(18) 0.0218(5) Uani 1 1 d . . .
H10 H 0.1040 0.4088 0.8215 0.026 Uiso 1 1 calc R . .
C11 C 0.1050(3) 0.28892(17) 0.70421(18) 0.0206(5) Uani 1 1 d . . .
C12 C 0.1580(3) 0.25345(18) 0.61542(18) 0.0229(5) Uani 1 1 d . . .
H12 H 0.1363 0.1891 0.5773 0.028 Uiso 1 1 calc R . .
C13 C 0.2438(3) 0.31413(18) 0.58327(18) 0.0217(5) Uani 1 1 d . . .
C14 C 0.2784(3) 0.41055(18) 0.64099(18) 0.0219(5) Uani 1 1 d . . .
H14 H 0.3357 0.4512 0.6197 0.026 Uiso 1 1 calc R . .
C15 C 0.2268(3) 0.44537(17) 0.73022(18) 0.0213(5) Uani 1 1 d . . .
C16 C 0.3346(3) 0.67597(18) 0.93204(18) 0.0263(6) Uani 1 1 d . . .
H16A H 0.4335 0.6915 0.9689 0.032 Uiso 1 1 calc R . .
H16B H 0.2563 0.7059 0.9725 0.032 Uiso 1 1 calc R . .
C17 C 0.3416(3) 0.70660(18) 0.84825(19) 0.0275(6) Uani 1 1 d . . .
H17A H 0.2720 0.7541 0.8529 0.033 Uiso 1 1 calc R . .
H17B H 0.4455 0.7319 0.8442 0.033 Uiso 1 1 calc R . .
C18 C 0.3300(3) 0.16850(19) 0.34008(19) 0.0288(6) Uani 1 1 d . . .
H18A H 0.2657 0.1621 0.2845 0.035 Uiso 1 1 calc R . .
H18B H 0.3751 0.1096 0.3283 0.035 Uiso 1 1 calc R . .
C19 C 0.4549(3) 0.25324(18) 0.36778(18) 0.0260(6) Uani 1 1 d . . .
H19A H 0.5574 0.2328 0.3654 0.031 Uiso 1 1 calc R . .
H19B H 0.4443 0.2879 0.3271 0.031 Uiso 1 1 calc R . .
C20 C -0.0979(3) 0.0868(2) 0.7448(2) 0.0335(6) Uani 1 1 d . . .
H20A H -0.0421 0.0484 0.7701 0.040 Uiso 1 1 calc R . .
H20B H -0.1851 0.0473 0.7027 0.040 Uiso 1 1 calc R . .
C21 C -0.1503(3) 0.17310(19) 0.8240(2) 0.0290(6) Uani 1 1 d . . .
H21A H -0.2614 0.1731 0.8181 0.035 Uiso 1 1 calc R . .
H21B H -0.1185 0.1742 0.8855 0.035 Uiso 1 1 calc R . .
N1 N 0.2923(2) 0.61685(14) 0.76701(15) 0.0237(5) Uani 1 1 d . . .
H1 H 0.2795 0.6116 0.7096 0.028 Uiso 1 1 calc R . .
N2 N 0.2943(2) 0.57282(15) 0.88565(15) 0.0261(5) Uani 1 1 d . . .
H2 H 0.2872 0.5348 0.9147 0.031 Uiso 1 1 calc R . .
N3 N 0.0029(3) 0.13143(15) 0.69687(16) 0.0280(5) Uani 1 1 d . . .
H3 H 0.0498 0.1006 0.6485 0.034 Uiso 1 1 calc R . .
N4 N -0.0709(2) 0.25348(15) 0.80869(15) 0.0244(5) Uani 1 1 d . . .
H4 H -0.0783 0.3123 0.8425 0.029 Uiso 1 1 calc R . .
N5 N 0.4244(2) 0.31124(15) 0.46463(15) 0.0242(5) Uani 1 1 d . . .
H5 H 0.4793 0.3632 0.5002 0.029 Uiso 1 1 calc R . .
N6 N 0.2418(2) 0.19348(15) 0.42286(15) 0.0265(5) Uani 1 1 d . . .
H6 H 0.1604 0.1600 0.4271 0.032 Uiso 1 1 calc R . .
O2W O -0.2169(2) 0.38706(15) 0.41247(14) 0.0336(5) Uani 1 1 d D . .
O3W O -0.0759(3) 0.19056(18) 0.25930(17) 0.0529(6) Uani 1 1 d D . .
H3W H -0.092(5) 0.181(3) 0.3070(15) 0.064(13) Uiso 1 1 d D . .
H4W H -0.046(4) 0.2450(10) 0.265(3) 0.061(12) Uiso 1 1 d D . .
H5W H -0.1225(4) 0.397(3) 0.421(2) 0.055(11) Uiso 1 1 d D . .
H6W H -0.262(4) 0.424(2) 0.4546(19) 0.061(12) 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'
Fe Fe 0.3463 0.8444 '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 109.3 . .
O1 C1 O3 126.4(2) . .
O1 C1 C2 118.5(2) . .
O3 C1 C2 115.1(2) . .
O2 C2 O4 125.8(2) . .
O2 C2 C1 118.6(2) . .
O4 C2 C1 115.5(2) . .
O11 C3 O9 125.3(2) . .
O11 C3 C4 121.4(2) . .
O9 C3 C4 113.3(2) . .
O12 C4 O10 126.1(2) . .
O12 C4 C3 119.8(2) . .
O10 C4 C3 114.1(2) . .
O7 C5 O5 125.6(2) . .
O7 C5 C6 120.9(2) . .
O5 C5 C6 113.6(2) . .
O8 C6 O6 126.4(2) . .
O8 C6 C5 118.7(2) . .
O6 C6 C5 114.9(2) . .
O9 Cr1 O10 82.93(7) . .
O9 Cr1 O6 97.12(8) . .
O10 Cr1 O6 92.11(7) . .
O9 Cr1 O5 179.82(9) . .
O10 Cr1 O5 97.03(7) . .
O6 Cr1 O5 82.70(7) . .
O9 Cr1 O4 90.42(8) . .
O10 Cr1 O4 92.60(7) . .
O6 Cr1 O4 171.55(7) . .
O5 Cr1 O4 89.76(7) . .
O9 Cr1 O3 90.23(7) . .
O10 Cr1 O3 171.89(7) . .
O6 Cr1 O3 93.06(7) . .
O5 Cr1 O3 89.83(7) . .
O4 Cr1 O3 83.06(7) . .
O1W Fe2 O1W 180.00(18) 2 .
O1W Fe2 O2 91.76(9) 2 .
O1W Fe2 O2 88.24(9) . .
O1W Fe2 O2 88.24(9) 2 2
O1W Fe2 O2 91.76(9) . 2
O2 Fe2 O2 180.00(9) . 2
O1W Fe2 O1 91.93(9) 2 .
O1W Fe2 O1 88.07(9) . .
O2 Fe2 O1 79.11(7) . .
O2 Fe2 O1 100.89(7) 2 .
O1W Fe2 O1 88.07(9) 2 2
O1W Fe2 O1 91.93(9) . 2
O2 Fe2 O1 100.89(7) . 2
O2 Fe2 O1 79.11(7) 2 2
O1 Fe2 O1 180.00(19) . 2
C1 O1 Fe2 111.59(16) . .
C2 O2 Fe2 112.10(16) . .
Fe2 O1W H1W 122(4) . .
Fe2 O1W H2W 112(3) . .
H1W O1W H2W 123(4) . .
C1 O3 Cr1 112.97(15) . .
C2 O4 Cr1 113.28(15) . .
C5 O5 Cr1 114.18(15) . .
C6 O6 Cr1 114.09(15) . .
C3 O9 Cr1 114.60(15) . .
C4 O10 Cr1 114.37(15) . .
C25 C22 C24 118.2(3) . .
C25 C22 C23 120.9(3) . .
C24 C22 C23 120.9(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 . .
C22 C25 C26 121.6(3) . .
C22 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C28 C26 C25 119.2(3) . .
C28 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C28 C27 C24 119.6(3) . .
C28 C27 H27 120.2 . .
C24 C27 H27 120.2 . .
C27 C28 C26 120.1(3) . .
C27 C28 S1 119.3(2) . .
C26 C28 S1 120.6(2) . .
O13 S1 O15 114.26(16) . .
O13 S1 O14 112.01(17) . .
O15 S1 O14 111.25(17) . .
O13 S1 C28 107.07(13) . .
O15 S1 C28 106.65(13) . .
O14 S1 C28 104.91(13) . .
N5 C7 N6 112.0(2) . .
N5 C7 C13 124.8(2) . .
N6 C7 C13 123.1(2) . .
N4 C8 N3 112.4(2) . .
N4 C8 C11 124.0(2) . .
N3 C8 C11 123.6(2) . .
N2 C9 N1 113.0(2) . .
N2 C9 C15 122.7(2) . .
N1 C9 C15 124.3(2) . .
C15 C10 C11 120.0(2) . .
C15 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0(2) . .
C12 C11 C8 119.7(2) . .
C10 C11 C8 120.3(2) . .
C11 C12 C13 120.0(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0(2) . .
C12 C13 C7 118.9(2) . .
C14 C13 C7 121.0(2) . .
C15 C14 C13 119.7(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C10 120.3(2) . .
C14 C15 C9 120.4(2) . .
C10 C15 C9 119.3(2) . .
N2 C16 C17 102.5(2) . .
N2 C16 H16A 111.3 . .
C17 C16 H16A 111.3 . .
N2 C16 H16B 111.3 . .
C17 C16 H16B 111.3 . .
H16A C16 H16B 109.2 . .
N1 C17 C16 102.7(2) . .
N1 C17 H17A 111.2 . .
C16 C17 H17A 111.2 . .
N1 C17 H17B 111.2 . .
C16 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
N6 C18 C19 102.8(2) . .
N6 C18 H18A 111.2 . .
C19 C18 H18A 111.2 . .
N6 C18 H18B 111.2 . .
C19 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
N5 C19 C18 102.5(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 102.6(2) . .
N3 C20 H20A 111.2 . .
C21 C20 H20A 111.2 . .
N3 C20 H20B 111.2 . .
C21 C20 H20B 111.2 . .
H20A C20 H20B 109.2 . .
N4 C21 C20 102.4(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 110.4(2) . .
C9 N1 H1 124.8 . .
C17 N1 H1 124.8 . .
C9 N2 C16 111.3(2) . .
C9 N2 H2 124.4 . .
C16 N2 H2 124.4 . .
C8 N3 C20 111.1(2) . .
C8 N3 H3 124.4 . .
C20 N3 H3 124.4 . .
C8 N4 C21 111.4(2) . .
C8 N4 H4 124.3 . .
C21 N4 H4 124.3 . .
C7 N5 C19 111.5(2) . .
C7 N5 H5 124.3 . .
C19 N5 H5 124.3 . .
C7 N6 C18 111.1(2) . .
C7 N6 H6 124.5 . .
C18 N6 H6 124.5 . .
H5W O2W H6W 115(3) . .
H3W O3W H4W 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1M O1M 1.5380(16) .
C1M H1MA 0.9600 .
C1M H1MB 0.9600 .
C1M H1MC 0.9600 .
O1M H1M 0.8200 .
C12M O12M 1.5390(11) .
C12M H12A 0.9600 .
C12M H12B 0.9600 .
C12M H12C 0.9600 .
O12M H12M 0.8200 .
O4W H4WA 0.8734 .
O4W H4WB 0.8647 .
C1 O1 1.232(3) .
C1 O3 1.268(3) .
C1 C2 1.548(3) .
C2 O2 1.236(3) .
C2 O4 1.263(3) .
C3 O11 1.214(3) .
C3 O9 1.289(3) .
C3 C4 1.554(3) .
C4 O12 1.222(3) .
C4 O10 1.282(3) .
C5 O7 1.221(3) .
C5 O5 1.287(3) .
C5 C6 1.552(3) .
C6 O8 1.228(3) .
C6 O6 1.273(3) .
Cr1 O9 1.9504(18) .
Cr1 O10 1.9599(17) .
Cr1 O6 1.9731(17) .
Cr1 O5 1.9739(18) .
Cr1 O4 1.9772(17) .
Cr1 O3 1.9898(17) .
Fe2 O1W 2.077(3) 2
Fe2 O1W 2.077(3) .
Fe2 O2 2.1309(18) .
Fe2 O2 2.1309(18) 2
Fe2 O1 2.1538(19) .
Fe2 O1 2.1538(19) 2
O1W H1W 0.8203(9) .
O1W H2W 0.820(2) .
C22 C25 1.380(5) .
C22 C24 1.384(5) .
C22 C23 1.511(4) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C27 1.382(4) .
C24 H24 0.9300 .
C25 C26 1.383(4) .
C25 H25 0.9300 .
C26 C28 1.384(4) .
C26 H26 0.9300 .
C27 C28 1.383(4) .
C27 H27 0.9300 .
C28 S1 1.769(3) .
O13 S1 1.435(2) .
O14 S1 1.448(2) .
O15 S1 1.433(2) .
C7 N5 1.305(3) .
C7 N6 1.317(3) .
C7 C13 1.472(3) .
C8 N4 1.303(3) .
C8 N3 1.310(3) .
C8 C11 1.474(3) .
C9 N2 1.304(3) .
C9 N1 1.311(3) .
C9 C15 1.482(3) .
C10 C15 1.391(4) .
C10 C11 1.392(4) .
C10 H10 0.9300 .
C11 C12 1.386(4) .
C12 C13 1.393(4) .
C12 H12 0.9300 .
C13 C14 1.396(4) .
C14 C15 1.386(4) .
C14 H14 0.9300 .
C16 N2 1.463(3) .
C16 C17 1.537(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.473(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.463(3) .
C18 C19 1.531(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N5 1.468(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.462(3) .
C20 C21 1.537(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N4 1.464(3) .
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 0.820(2) .
O2W H6W 0.8210(16) .
O3W H3W 0.8208(16) .
O3W H4W 0.820(2) .
