#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501977.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_4501977
loop_
_publ_author_name
'Wang, Hailong'
'Zhang, Li-Fang'
'Ni, Zhong-Hai'
'Zhong, Wei-Feng'
'Tian, Lai-Jin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, Crystal Structures, and Magnetic Properties of One-Dimensional
 Mixed Cyanide- and Phenolate-Bridged Heterotrimetallic Complexes
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4231
_journal_paper_doi               10.1021/cg100789s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C44 H41 Cl Cu Fe Mn N11 O9'
_chemical_formula_weight         1077.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.831(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.518(3)
_cell_length_b                   20.275(4)
_cell_length_c                   16.838(4)
_cell_measurement_reflns_used    4440
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      2.42
_cell_volume                     4609.3(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                4060
_reflns_number_total             8051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100789s_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4609.3(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.7403(7) -0.0255(5) 0.3792(5) 0.056(2) Uani 1 1 d . . .
H1 H 0.7342 -0.0455 0.3295 0.068 Uiso 1 1 calc R . .
C2 C 0.6791(6) -0.0495(4) 0.4394(5) 0.045(2) Uani 1 1 d . . .
C3 C 0.6151(7) -0.1021(4) 0.4181(6) 0.055(2) Uani 1 1 d . . .
H3 H 0.6205 -0.1213 0.3683 0.066 Uiso 1 1 calc R . .
C4 C 0.5458(7) -0.1263(4) 0.4660(5) 0.049(2) Uani 1 1 d . . .
C5 C 0.4803(8) -0.1825(5) 0.4409(7) 0.084(3) Uani 1 1 d . . .
H5A H 0.4355 -0.1919 0.4819 0.126 Uiso 1 1 calc R . .
H5B H 0.5200 -0.2207 0.4317 0.126 Uiso 1 1 calc R . .
H5C H 0.4431 -0.1710 0.3928 0.126 Uiso 1 1 calc R . .
C6 C 0.5331(6) -0.0917(4) 0.5369(5) 0.047(2) Uani 1 1 d . . .
H6 H 0.4809 -0.1036 0.5678 0.056 Uiso 1 1 calc R . .
C7 C 0.5946(5) -0.0404(4) 0.5632(5) 0.0357(18) Uani 1 1 d . . .
C8 C 0.6743(5) -0.0195(4) 0.5176(5) 0.0369(19) Uani 1 1 d . . .
C9 C 0.5643(6) -0.0064(4) 0.6332(5) 0.044(2) Uani 1 1 d . . .
H9 H 0.5047 -0.0198 0.6533 0.053 Uiso 1 1 calc R . .
C10 C 0.5642(7) 0.0656(5) 0.7408(6) 0.063(3) Uani 1 1 d . . .
H10A H 0.4976 0.0480 0.7424 0.076 Uiso 1 1 calc R . .
H10B H 0.5599 0.1133 0.7383 0.076 Uiso 1 1 calc R . .
C11 C 0.6220(7) 0.0459(4) 0.8120(5) 0.058(3) Uani 1 1 d . . .
H11A H 0.5946 0.0660 0.8583 0.069 Uiso 1 1 calc R . .
H11B H 0.6189 -0.0016 0.8181 0.069 Uiso 1 1 calc R . .
C12 C 0.7940(8) 0.0299(5) 0.8590(6) 0.068(3) Uani 1 1 d . . .
H12A H 0.7781 0.0369 0.9139 0.082 Uiso 1 1 calc R . .
H12B H 0.7887 -0.0169 0.8478 0.082 Uiso 1 1 calc R . .
C13 C 0.8949(8) 0.0521(5) 0.8473(6) 0.076(3) Uani 1 1 d . . .
H13A H 0.9409 0.0180 0.8655 0.091 Uiso 1 1 calc R . .
H13B H 0.9082 0.0911 0.8795 0.091 Uiso 1 1 calc R . .
C14 C 0.9848(7) 0.1070(4) 0.7544(5) 0.059(3) Uani 1 1 d . . .
H14 H 1.0156 0.1222 0.8015 0.071 Uiso 1 1 calc R . .
C15 C 1.0264(6) 0.1313(4) 0.6823(5) 0.048(2) Uani 1 1 d . . .
C16 C 1.1107(7) 0.1708(4) 0.6954(6) 0.057(2) Uani 1 1 d . . .
H16 H 1.1311 0.1808 0.7476 0.069 Uiso 1 1 calc R . .
C17 C 1.1647(7) 0.1954(4) 0.6349(6) 0.058(2) Uani 1 1 d . . .
C18 C 1.2541(7) 0.2400(5) 0.6523(7) 0.078(3) Uani 1 1 d . . .
H18A H 1.2609 0.2486 0.7083 0.116 Uiso 1 1 calc R . .
H18B H 1.2449 0.2808 0.6240 0.116 Uiso 1 1 calc R . .
H18C H 1.3128 0.2185 0.6354 0.116 Uiso 1 1 calc R . .
C19 C 1.1357(7) 0.1744(4) 0.5599(6) 0.056(2) Uani 1 1 d . . .
H19 H 1.1734 0.1872 0.5178 0.067 Uiso 1 1 calc R . .
C20 C 1.0530(6) 0.1348(4) 0.5434(5) 0.047(2) Uani 1 1 d . . .
C21 C 0.9914(6) 0.1145(4) 0.6037(5) 0.041(2) Uani 1 1 d . . .
C22 C 1.0384(7) 0.1145(4) 0.4607(5) 0.051(2) Uani 1 1 d . . .
H22 H 1.0863 0.1270 0.4259 0.061 Uiso 1 1 calc R . .
C23 C 0.9622(7) 0.0576(4) 0.3497(5) 0.049(2) Uani 1 1 d . . .
H23A H 0.9933 0.0898 0.3163 0.059 Uiso 1 1 calc R . .
H23B H 0.9983 0.0165 0.3464 0.059 Uiso 1 1 calc R . .
C24 C 0.8590(8) 0.0478(5) 0.3218(5) 0.068(3) Uani 1 1 d . . .
H24A H 0.8555 0.0168 0.2779 0.081 Uiso 1 1 calc R . .
H24B H 0.8305 0.0893 0.3035 0.081 Uiso 1 1 calc R . .
C25 C 0.7805(5) -0.1072(4) 0.7154(4) 0.0327(17) Uani 1 1 d . . .
C26 C 0.7509(6) -0.2820(4) 0.8159(5) 0.042(2) Uani 1 1 d . . .
C27 C 0.5942(8) -0.1332(5) 0.8417(7) 0.076(3) Uani 1 1 d . . .
H27 H 0.6372 -0.1188 0.8828 0.091 Uiso 1 1 calc R . .
C28 C 0.4953(10) -0.1138(6) 0.8414(10) 0.104(5) Uani 1 1 d . . .
H28 H 0.4743 -0.0856 0.8807 0.125 Uiso 1 1 calc R . .
C29 C 0.4297(11) -0.1359(9) 0.7843(13) 0.121(7) Uani 1 1 d . . .
H29 H 0.3634 -0.1237 0.7852 0.145 Uiso 1 1 calc R . .
C30 C 0.4612(9) -0.1772(8) 0.7238(10) 0.115(6) Uani 1 1 d . . .
H30 H 0.4183 -0.1932 0.6835 0.137 Uiso 1 1 calc R . .
C31 C 0.5621(8) -0.1925(5) 0.7286(8) 0.071(3) Uani 1 1 d . . .
C32 C 0.6046(9) -0.2344(5) 0.6648(7) 0.074(3) Uani 1 1 d . . .
C33 C 0.7698(10) -0.2683(4) 0.6204(6) 0.062(3) Uani 1 1 d . . .
C34 C 0.7443(12) -0.3051(5) 0.5532(6) 0.103(5) Uani 1 1 d U . .
H34 H 0.6782 -0.3082 0.5356 0.123 Uiso 1 1 calc R . .
C35 C 0.8143(16) -0.3367(7) 0.5130(9) 0.128(6) Uani 1 1 d U . .
H35 H 0.7965 -0.3620 0.4685 0.154 Uiso 1 1 calc R . .
C36 C 0.9102(14) -0.3310(6) 0.5380(8) 0.116(6) Uani 1 1 d U . .
H36 H 0.9581 -0.3522 0.5095 0.139 Uiso 1 1 calc R . .
C37 C 0.9404(10) -0.2941(5) 0.6056(6) 0.088(4) Uani 1 1 d . . .
H37 H 1.0069 -0.2914 0.6222 0.106 Uiso 1 1 calc R . .
C38 C 0.8693(9) -0.2623(4) 0.6466(5) 0.060(3) Uani 1 1 d . . .
C39 C 0.9753(7) -0.2057(4) 0.7482(5) 0.051(2) Uani 1 1 d . . .
C40 C 0.9612(7) -0.1691(4) 0.8242(5) 0.046(2) Uani 1 1 d . . .
C41 C 1.0397(7) -0.1424(4) 0.8672(6) 0.062(3) Uani 1 1 d . . .
H41 H 1.1034 -0.1450 0.8489 0.074 Uiso 1 1 calc R . .
C42 C 1.0228(8) -0.1117(5) 0.9378(6) 0.069(3) Uani 1 1 d . . .
H42 H 1.0745 -0.0917 0.9673 0.083 Uiso 1 1 calc R . .
C43 C 0.9277(9) -0.1109(5) 0.9647(6) 0.072(3) Uani 1 1 d . . .
H43 H 0.9150 -0.0921 1.0135 0.086 Uiso 1 1 calc R . .
C44 C 0.8526(7) -0.1383(4) 0.9179(5) 0.053(2) Uani 1 1 d . . .
H44 H 0.7891 -0.1379 0.9368 0.063 Uiso 1 1 calc R . .
N1 N 0.9655(5) 0.0809(3) 0.4323(4) 0.0437(17) Uani 1 1 d . . .
N2 N 0.8038(6) 0.0220(4) 0.3883(4) 0.0559(19) Uani 1 1 d . . .
N3 N 0.6110(5) 0.0409(3) 0.6713(4) 0.0393(16) Uani 1 1 d . . .
N4 N 0.7238(6) 0.0662(3) 0.8064(4) 0.0507(19) Uani 1 1 d D . .
H4A H 0.7205 0.1049 0.8256 0.076 Uiso 1 1 d RD . .
N5 N 0.9123(5) 0.0679(3) 0.7627(4) 0.0480(18) Uani 1 1 d . . .
N6 N 0.7900(5) -0.0540(3) 0.6925(4) 0.0427(17) Uani 1 1 d . . .
N7 N 0.7432(5) -0.3342(3) 0.8371(4) 0.0419(17) Uani 1 1 d . . .
N8 N 0.8648(5) -0.1655(3) 0.8472(4) 0.0425(17) Uani 1 1 d . . .
N9 N 0.8860(5) -0.2247(3) 0.7162(4) 0.0460(18) Uani 1 1 d . . .
N10 N 0.7065(7) -0.2335(3) 0.6691(5) 0.061(2) Uani 1 1 d . . .
N11 N 0.6313(5) -0.1731(4) 0.7831(5) 0.055(2) Uani 1 1 d . . .
O1 O 0.7387(4) 0.0259(2) 0.5443(3) 0.0407(13) Uani 1 1 d . . .
O2 O 0.9110(4) 0.0781(2) 0.5922(3) 0.0396(13) Uani 1 1 d . . .
O3 O 1.0554(5) -0.2156(4) 0.7235(4) 0.077(2) Uani 1 1 d . . .
O4 O 0.5511(7) -0.2631(4) 0.6139(5) 0.116(3) Uani 1 1 d . . .
O5 O 0.6904(12) -0.0622(8) 1.0371(7) 0.143(8) Uani 0.632(16) 1 d PDU A 1
O7 O 0.6654(13) -0.0553(10) 1.1748(8) 0.166(8) Uani 0.632(16) 1 d PDU A 1
O6 O 0.8252(8) -0.0531(10) 1.1310(11) 0.164(8) Uani 0.632(16) 1 d PDU A 1
O8 O 0.7269(17) 0.0369(4) 1.1093(12) 0.182(9) Uani 0.632(16) 1 d PDU A 1
Cl1 Cl 0.7231(3) -0.03520(18) 1.1109(2) 0.1007(11) Uani 0.632(16) 1 d PD A 1
O5A O 0.671(3) -0.054(2) 1.0382(13) 0.51(8) Uani 0.368(16) 1 d PDU A 2
O7A O 0.757(3) -0.0919(10) 1.1553(16) 0.174(15) Uani 0.368(16) 1 d PDU A 2
O6A O 0.8057(18) 0.0065(14) 1.0950(17) 0.151(13) Uani 0.368(16) 1 d PDU A 2
O8A O 0.6557(16) 0.0001(13) 1.1586(14) 0.123(10) Uani 0.368(16) 1 d PDU A 2
Cl1A Cl 0.7231(3) -0.03520(18) 1.1109(2) 0.1007(11) Uani 0.368(16) 1 d P A 2
Cu1 Cu 0.85047(7) 0.05661(5) 0.48928(6) 0.0423(3) Uani 1 1 d . . .
Mn1 Mn 0.77805(9) 0.05558(5) 0.67318(7) 0.0360(3) Uani 1 1 d . . .
Fe1 Fe 0.76758(9) -0.19646(5) 0.76140(7) 0.0403(3) Uani 1 1 d . . .
O9 O 0.7704(10) 0.1660(7) 0.4677(9) 0.110(6) Uani 0.632(16) 1 d PU A 3
O9A O 0.7752(15) 0.2187(13) 0.4368(13) 0.097(8) Uani 0.368(16) 1 d PU A 4
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'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 '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
N2 C1 C2 125.1(8) . .
N2 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C3 C2 C1 116.6(8) . .
C3 C2 C8 119.6(8) . .
C1 C2 C8 123.6(8) . .
C4 C3 C2 123.7(8) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C3 C4 C6 116.2(8) . .
C3 C4 C5 121.7(9) . .
C6 C4 C5 121.9(9) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C4 123.3(8) . .
C7 C6 H6 118.3 . .
C4 C6 H6 118.3 . .
C6 C7 C8 120.6(7) . .
C6 C7 C9 115.4(7) . .
C8 C7 C9 123.6(7) . .
O1 C8 C7 121.7(7) . .
O1 C8 C2 122.5(7) . .
C7 C8 C2 115.7(7) . .
N3 C9 C7 127.3(7) . .
N3 C9 H9 116.3 . .
C7 C9 H9 116.3 . .
N3 C10 C11 109.4(8) . .
N3 C10 H10A 109.8 . .
C11 C10 H10A 109.8 . .
N3 C10 H10B 109.8 . .
C11 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
N4 C11 C10 110.1(7) . .
N4 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
N4 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
C13 C12 N4 110.2(8) . .
C13 C12 H12A 109.6 . .
N4 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
N4 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C12 C13 N5 112.8(8) . .
C12 C13 H13A 109.0 . .
N5 C13 H13A 109.0 . .
C12 C13 H13B 109.0 . .
N5 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N5 C14 C15 129.5(8) . .
N5 C14 H14 115.3 . .
C15 C14 H14 115.3 . .
C16 C15 C21 120.9(8) . .
C16 C15 C14 114.0(8) . .
C21 C15 C14 125.0(8) . .
C17 C16 C15 123.2(9) . .
C17 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C19 C17 C16 115.6(9) . .
C19 C17 C18 123.2(9) . .
C16 C17 C18 121.1(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 C20 123.6(9) . .
C17 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 121.4(9) . .
C19 C20 C22 115.1(8) . .
C21 C20 C22 123.4(8) . .
O2 C21 C20 124.7(7) . .
O2 C21 C15 120.2(7) . .
C20 C21 C15 114.9(8) . .
N1 C22 C20 125.2(8) . .
N1 C22 H22 117.4 . .
C20 C22 H22 117.4 . .
C24 C23 N1 109.3(7) . .
C24 C23 H23A 109.8 . .
N1 C23 H23A 109.8 . .
C24 C23 H23B 109.8 . .
N1 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C23 C24 N2 108.5(8) . .
C23 C24 H24A 110.0 . .
N2 C24 H24A 110.0 . .
C23 C24 H24B 110.0 . .
N2 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
N6 C25 Fe1 176.3(7) . .
N7 C26 Fe1 170.7(7) . .
N11 C27 C28 122.9(12) . .
N11 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C29 C28 C27 120.3(15) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.2(14) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 114.9(15) . .
C31 C30 H30 122.5 . .
C29 C30 H30 122.6 . .
N11 C31 C30 128.6(14) . .
N11 C31 C32 112.1(9) . .
C30 C31 C32 119.3(13) . .
O4 C32 N10 126.2(13) . .
O4 C32 C31 121.9(12) . .
N10 C32 C31 111.8(9) . .
C34 C33 C38 120.0(12) . .
C34 C33 N10 127.8(12) . .
C38 C33 N10 112.2(8) . .
C35 C34 C33 120.9(15) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 119.3(14) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C35 C36 C37 122.3(15) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C37 C36 118.4(13) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C37 C38 C33 119.1(10) . .
C37 C38 N9 125.9(11) . .
C33 C38 N9 114.9(9) . .
O3 C39 N9 128.3(9) . .
O3 C39 C40 122.4(9) . .
N9 C39 C40 109.3(7) . .
C41 C40 N8 123.4(8) . .
C41 C40 C39 121.3(9) . .
N8 C40 C39 115.3(8) . .
C40 C41 C42 118.7(10) . .
C40 C41 H41 120.7 . .
C42 C41 H41 120.7 . .
C41 C42 C43 119.2(10) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C44 C43 C42 118.7(9) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
N8 C44 C43 124.1(9) . .
N8 C44 H44 118.0 . .
C43 C44 H44 118.0 . .
C22 N1 C23 121.0(7) . .
C22 N1 Cu1 125.3(6) . .
C23 N1 Cu1 113.7(5) . .
C1 N2 C24 122.2(8) . .
C1 N2 Cu1 124.4(6) . .
C24 N2 Cu1 112.8(6) . .
C9 N3 C10 115.7(7) . .
C9 N3 Mn1 124.1(5) . .
C10 N3 Mn1 114.6(5) . .
C11 N4 C12 114.1(7) . .
C11 N4 Mn1 111.7(5) . .
C12 N4 Mn1 107.5(5) . .
C11 N4 H4A 99.8 . .
C12 N4 H4A 106.2 . .
Mn1 N4 H4A 117.4 . .
C14 N5 C13 113.4(8) . .
C14 N5 Mn1 125.4(6) . .
C13 N5 Mn1 116.3(6) . .
C25 N6 Mn1 164.2(6) . .
C26 N7 Mn1 157.2(6) . 2_646
C44 N8 C40 115.7(8) . .
C44 N8 Fe1 131.9(6) . .
C40 N8 Fe1 112.1(5) . .
C39 N9 C38 126.0(8) . .
C39 N9 Fe1 120.6(6) . .
C38 N9 Fe1 113.2(7) . .
C32 N10 C33 126.9(9) . .
C32 N10 Fe1 116.5(8) . .
C33 N10 Fe1 115.3(7) . .
C31 N11 C27 113.1(9) . .
C31 N11 Fe1 115.8(8) . .
C27 N11 Fe1 130.6(7) . .
C8 O1 Cu1 125.5(5) . .
C8 O1 Mn1 128.3(5) . .
Cu1 O1 Mn1 102.8(2) . .
C21 O2 Cu1 124.6(5) . .
C21 O2 Mn1 132.1(5) . .
Cu1 O2 Mn1 100.0(2) . .
O5 Cl1 O7 113.4(9) . .
O5 Cl1 O6 111.3(9) . .
O7 Cl1 O6 107.6(10) . .
O5 Cl1 O8 112.5(9) . .
O7 Cl1 O8 108.8(9) . .
O6 Cl1 O8 102.7(9) . .
O1 Cu1 N2 94.4(3) . .
O1 Cu1 O2 87.1(2) . .
N2 Cu1 O2 170.3(3) . .
O1 Cu1 N1 175.8(3) . .
N2 Cu1 N1 83.7(3) . .
O2 Cu1 N1 94.1(3) . .
N6 Mn1 N7 174.8(2) . 2_656
N6 Mn1 N3 86.4(2) . .
N7 Mn1 N3 90.4(2) 2_656 .
N6 Mn1 O1 83.6(2) . .
N7 Mn1 O1 99.5(2) 2_656 .
N3 Mn1 O1 76.6(2) . .
N6 Mn1 N5 88.0(2) . .
N7 Mn1 N5 92.0(2) 2_656 .
N3 Mn1 N5 140.2(2) . .
O1 Mn1 N5 141.6(2) . .
N6 Mn1 O2 103.0(2) . .
N7 Mn1 O2 82.0(2) 2_656 .
N3 Mn1 O2 143.4(2) . .
O1 Mn1 O2 69.53(18) . .
N5 Mn1 O2 76.1(2) . .
N6 Mn1 N4 88.6(2) . .
N7 Mn1 N4 86.5(2) 2_656 .
N3 Mn1 N4 71.2(2) . .
O1 Mn1 N4 147.2(2) . .
N5 Mn1 N4 69.4(3) . .
O2 Mn1 N4 143.1(2) . .
N10 Fe1 N9 83.8(4) . .
N10 Fe1 N11 82.7(4) . .
N9 Fe1 N11 166.3(4) . .
N10 Fe1 C25 94.9(3) . .
N9 Fe1 C25 91.5(3) . .
N11 Fe1 C25 87.4(3) . .
N10 Fe1 C26 88.7(3) . .
N9 Fe1 C26 92.3(3) . .
N11 Fe1 C26 89.7(3) . .
C25 Fe1 C26 175.1(3) . .
N10 Fe1 N8 165.0(4) . .
N9 Fe1 N8 81.2(3) . .
N11 Fe1 N8 112.3(3) . .
C25 Fe1 N8 85.9(3) . .
C26 Fe1 N8 91.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.293(11) .
C1 C2 1.427(11) .
C1 H1 0.9300 .
C2 C3 1.408(11) .
C2 C8 1.454(10) .
C3 C4 1.358(12) .
C3 H3 0.9300 .
C4 C6 1.402(11) .
C4 C5 1.492(11) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.389(10) .
C6 H6 0.9300 .
C7 C8 1.418(10) .
C7 C9 1.442(11) .
C8 O1 1.330(8) .
C9 N3 1.300(10) .
C9 H9 0.9300 .
C10 N3 1.447(10) .
C10 C11 1.454(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N4 1.444(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.459(13) .
C12 N4 1.463(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N5 1.490(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N5 1.274(10) .
C14 C15 1.450(12) .
C14 H14 0.9300 .
C15 C16 1.401(11) .
C15 C21 1.423(11) .
C16 C17 1.376(12) .
C16 H16 0.9300 .
C17 C19 1.371(13) .
C17 C18 1.526(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.393(11) .
C19 H19 0.9300 .
C20 C21 1.407(11) .
C20 C22 1.456(12) .
C21 O2 1.321(9) .
C22 N1 1.271(10) .
C22 H22 0.9300 .
C23 C24 1.464(12) .
C23 N1 1.468(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N2 1.471(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N6 1.154(8) .
C25 Fe1 1.979(8) .
C26 N7 1.124(9) .
C26 Fe1 1.980(8) .
C27 N11 1.388(12) .
C27 C28 1.393(15) .
C27 H27 0.9300 .
C28 C29 1.35(2) .
C28 H28 0.9300 .
C29 C30 1.40(2) .
C29 H29 0.9300 .
C30 C31 1.397(15) .
C30 H30 0.9300 .
C31 N11 1.337(13) .
C31 C32 1.507(16) .
C32 O4 1.237(11) .
C32 N10 1.377(13) .
C33 C34 1.386(13) .
C33 C38 1.400(14) .
C33 N10 1.402(12) .
C34 C35 1.35(2) .
C34 H34 0.9300 .
C35 C36 1.35(2) .
C35 H35 0.9300 .
C36 C37 1.405(17) .
C36 H36 0.9300 .
C37 C38 1.372(13) .
C37 H37 0.9300 .
C38 N9 1.407(11) .
C39 O3 1.195(9) .
C39 N9 1.353(11) .
C39 C40 1.500(12) .
C40 C41 1.367(12) .
C40 N8 1.378(10) .
C41 C42 1.371(13) .
C41 H41 0.9300 .
C42 C43 1.383(13) .
C42 H42 0.9300 .
C43 C44 1.373(13) .
C43 H43 0.9300 .
C44 N8 1.330(10) .
C44 H44 0.9300 .
N1 Cu1 1.931(6) .
N2 Cu1 1.918(8) .
N3 Mn1 2.276(7) .
N4 Mn1 2.404(7) .
N4 H4A 0.8500 .
N5 Mn1 2.315(7) .
N6 Mn1 2.251(7) .
N7 Mn1 2.258(7) 2_646
N8 Fe1 2.005(7) .
N9 Fe1 1.894(7) .
N10 Fe1 1.881(8) .
N11 Fe1 1.954(8) .
O1 Cu1 1.915(5) .
O1 Mn1 2.289(5) .
O2 Cu1 1.929(5) .
O2 Mn1 2.354(5) .
O5 Cl1 1.409(8) .
O7 Cl1 1.419(8) .
O6 Cl1 1.451(8) .
O8 Cl1 1.463(8) .
Mn1 N7 2.258(7) 2_656
