#------------------------------------------------------------------------------
#$Date: 2023-12-24 02:55:46 +0200 (Sun, 24 Dec 2023) $
#$Revision: 288539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/90/4309088.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_4309088
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Lei Zheng'
'Yi-Hua Zhao'
'Li-Fang Zhang'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;
Assembly of Azido- or Cyano-Bridged Binuclear Complexes Containing the
Bulky [Mn(phen)2]2+ Building Block: Syntheses, Crystal Structures, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4728
_journal_page_last               4736
_journal_paper_doi               10.1021/ic050181b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C45 H34 Cl Fe Mn N10 O4'
_chemical_formula_weight         925.06
_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                114.33(3)
_cell_angle_beta                 101.89(3)
_cell_angle_gamma                100.11(3)
_cell_formula_units_Z            2
_cell_length_a                   11.854(2)
_cell_length_b                   14.723(3)
_cell_length_c                   15.382(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2289.3(12)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\\times15 microns'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0436
_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)+(0.0100P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                6684
_reflns_number_total             7934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050181bsi20050203_030331_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2289.2(8)
_cod_database_code               4309088
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
Mn Mn 0.58289(4) 0.22322(3) 0.28424(3) 0.04424(12) Uani 1 1 d . . .
Fe Fe 0.73095(4) -0.07650(3) 0.33464(3) 0.04526(12) Uani 1 1 d . . .
Cl Cl 0.36790(7) 0.14564(6) 0.24595(6) 0.0608(2) Uani 1 1 d . . .
N5 N 0.6848(2) -0.17068(18) 0.19563(17) 0.0519(6) Uani 1 1 d . . .
N1 N 0.6335(2) 0.09761(18) 0.31054(17) 0.0511(6) Uani 1 1 d . . .
N10 N 0.5743(2) 0.16792(17) 0.12195(17) 0.0469(5) Uani 1 1 d . . .
N7 N 0.6479(2) 0.34056(18) 0.44781(17) 0.0493(6) Uani 1 1 d . . .
C1 C 0.6692(2) 0.0329(2) 0.31795(19) 0.0446(6) Uani 1 1 d . . .
C32 C 0.6463(2) 0.4400(2) 0.4690(2) 0.0474(7) Uani 1 1 d . . .
N9 N 0.7794(2) 0.26100(18) 0.27952(18) 0.0522(6) Uani 1 1 d . . .
N3 N 0.7415(2) 0.00045(19) 0.47946(17) 0.0538(6) Uani 1 1 d . . .
C43 C 0.6803(3) 0.1748(2) 0.1024(2) 0.0507(7) Uani 1 1 d . . .
N4 N 0.8775(2) -0.0212(2) 0.30569(19) 0.0550(6) Uani 1 1 d . . .
N8 N 0.5695(2) 0.38073(18) 0.29300(18) 0.0539(6) Uani 1 1 d . . .
C31 C 0.6059(2) 0.4613(2) 0.3874(2) 0.0483(7) Uani 1 1 d . . .
C16 C 0.6488(3) -0.0447(2) 0.5002(2) 0.0588(8) Uani 1 1 d . . .
C24 C 0.6822(3) 0.5204(2) 0.5680(2) 0.0567(8) Uani 1 1 d . . .
C9 C 0.5719(3) -0.2445(2) 0.1587(2) 0.0579(8) Uani 1 1 d . . .
C42 C 0.4741(3) 0.1237(2) 0.0446(2) 0.0537(7) Uani 1 1 d . . .
H42A H 0.4006 0.1187 0.0575 0.064 Uiso 1 1 calc R . .
C44 C 0.7894(3) 0.2226(2) 0.1858(2) 0.0533(7) Uani 1 1 d . . .
C21 C 0.6858(3) 0.3215(2) 0.5240(2) 0.0589(8) Uani 1 1 d . . .
H21A H 0.6870 0.2540 0.5102 0.071 Uiso 1 1 calc R . .
C41 C 0.4732(3) 0.0845(2) -0.0544(2) 0.0599(8) Uani 1 1 d . . .
H41A H 0.4007 0.0551 -0.1063 0.072 Uiso 1 1 calc R . .
C27 C 0.6032(3) 0.5626(2) 0.4067(3) 0.0606(8) Uani 1 1 d . . .
C11 C 0.5134(3) -0.2321(2) 0.2308(2) 0.0575(8) Uani 1 1 d . . .
C15 C 0.5553(3) -0.1356(3) 0.4122(3) 0.0616(8) Uani 1 1 d . . .
C7 C 0.8683(3) -0.0728(3) 0.2074(3) 0.0627(8) Uani 1 1 d . . .
C2 C 0.8161(3) -0.1648(2) 0.3707(2) 0.0565(7) Uani 1 1 d . . .
C8 C 0.7572(3) -0.1607(3) 0.1427(2) 0.0640(8) Uani 1 1 d . . .
C26 C 0.6380(3) 0.6422(2) 0.5080(3) 0.0715(10) Uani 1 1 d . . .
H26A H 0.6348 0.7091 0.5211 0.086 Uiso 1 1 calc R . .
C33 C 0.8790(3) 0.3031(3) 0.3551(3) 0.0652(8) Uani 1 1 d . . .
H33A H 0.8729 0.3287 0.4196 0.078 Uiso 1 1 calc R . .
C40 C 0.5791(4) 0.0896(3) -0.0744(2) 0.0679(9) Uani 1 1 d . . .
H40A H 0.5800 0.0628 -0.1405 0.081 Uiso 1 1 calc R . .
C39 C 0.6873(3) 0.1349(3) 0.0041(2) 0.0640(8) Uani 1 1 d . . .
O2 O 0.4691(3) -0.1851(2) 0.4221(2) 0.0916(8) Uani 1 1 d . . .
O1 O 0.7399(3) -0.2137(2) 0.05213(18) 0.0960(9) Uani 1 1 d . . .
C23 C 0.7208(3) 0.4960(3) 0.6453(2) 0.0711(10) Uani 1 1 d . . .
H23A H 0.7443 0.5472 0.7118 0.085 Uiso 1 1 calc R . .
C36 C 0.9005(3) 0.2269(3) 0.1682(3) 0.0711(9) Uani 1 1 d . . .
C25 C 0.6748(3) 0.6220(3) 0.5838(3) 0.0701(10) Uani 1 1 d . . .
H25A H 0.6964 0.6753 0.6491 0.084 Uiso 1 1 calc R . .
C3 C 0.9774(3) 0.0556(3) 0.3661(3) 0.0714(9) Uani 1 1 d . . .
H3A H 0.9851 0.0915 0.4339 0.086 Uiso 1 1 calc R . .
C30 C 0.5309(3) 0.4005(3) 0.2179(3) 0.0714(10) Uani 1 1 d . . .
H30A H 0.5055 0.3458 0.1530 0.086 Uiso 1 1 calc R . .
C18 C 0.7264(5) 0.0782(4) 0.6718(3) 0.0968(15) Uani 1 1 d . . .
H18A H 0.7223 0.1037 0.7370 0.116 Uiso 1 1 calc R . .
C28 C 0.5625(4) 0.5790(3) 0.3243(3) 0.0790(11) Uani 1 1 d . . .
H28A H 0.5604 0.6453 0.3339 0.095 Uiso 1 1 calc R . .
C34 C 0.9932(3) 0.3117(3) 0.3444(3) 0.0768(10) Uani 1 1 d . . .
H34A H 1.0613 0.3433 0.4005 0.092 Uiso 1 1 calc R . .
C22 C 0.7240(3) 0.3976(3) 0.6237(2) 0.0720(10) Uani 1 1 d . . .
H22A H 0.7515 0.3813 0.6750 0.086 Uiso 1 1 calc R . .
C35 C 1.0038(3) 0.2740(3) 0.2523(3) 0.0820(11) Uani 1 1 d . . .
H35A H 1.0797 0.2789 0.2440 0.098 Uiso 1 1 calc R . .
C17 C 0.6402(4) -0.0084(3) 0.5953(3) 0.0805(11) Uani 1 1 d . . .
H17A H 0.5762 -0.0423 0.6077 0.097 Uiso 1 1 calc R . .
C10 C 0.5175(4) -0.3243(3) 0.0609(3) 0.0807(11) Uani 1 1 d . . .
H10A H 0.5576 -0.3346 0.0131 0.097 Uiso 1 1 calc R . .
C37 C 0.9038(4) 0.1836(4) 0.0674(3) 0.1001(14) Uani 1 1 d . . .
H37A H 0.9778 0.1858 0.0555 0.120 Uiso 1 1 calc R . .
C20 C 0.8244(4) 0.0858(3) 0.5549(2) 0.0728(10) Uani 1 1 d . . .
H20A H 0.8883 0.1189 0.5419 0.087 Uiso 1 1 calc R . .
N2 N 0.8645(3) -0.2166(2) 0.3915(2) 0.0868(10) Uani 1 1 d . . .
C29 C 0.5262(4) 0.4986(3) 0.2301(3) 0.0846(11) Uani 1 1 d . . .
H29A H 0.4985 0.5088 0.1747 0.101 Uiso 1 1 calc R . .
C38 C 0.8023(4) 0.1397(4) -0.0107(3) 0.0987(14) Uani 1 1 d . . .
H38A H 0.8072 0.1120 -0.0756 0.118 Uiso 1 1 calc R . .
C6 C 0.9573(4) -0.0457(4) 0.1704(4) 0.0888(12) Uani 1 1 d . . .
H6A H 0.9484 -0.0816 0.1024 0.107 Uiso 1 1 calc R . .
C5 C 1.0587(4) 0.0343(4) 0.2340(5) 0.1001(15) Uani 1 1 d . . .
H5A H 1.1194 0.0542 0.2099 0.120 Uiso 1 1 calc R . .
C19 C 0.8179(5) 0.1263(4) 0.6515(3) 0.0921(13) Uani 1 1 d . . .
H19A H 0.8762 0.1863 0.7024 0.111 Uiso 1 1 calc R . .
C4 C 1.0697(4) 0.0846(3) 0.3333(4) 0.0899(12) Uani 1 1 d . . .
H4A H 1.1391 0.1381 0.3784 0.108 Uiso 1 1 calc R . .
C12 C 0.3973(3) -0.2959(3) 0.2031(3) 0.0821(11) Uani 1 1 d . . .
H12A H 0.3562 -0.2870 0.2500 0.098 Uiso 1 1 calc R . .
O2W O 0.7836(3) -0.2461(4) -0.1288(3) 0.1404(15) Uani 1 1 d . . .
C14 C 0.4034(5) -0.3874(3) 0.0360(4) 0.1037(15) Uani 1 1 d . . .
H14A H 0.3665 -0.4410 -0.0292 0.124 Uiso 1 1 calc R . .
C13 C 0.3441(4) -0.3728(4) 0.1048(4) 0.1068(15) Uani 1 1 d . . .
H13A H 0.2661 -0.4152 0.0856 0.128 Uiso 1 1 calc R . .
N6 N 0.5808(2) -0.15249(18) 0.32660(18) 0.0516(6) Uani 1 1 d . . .
C51 C 0.8737(14) -0.4822(9) 0.2570(10) 0.148(5) Uani 0.50 1 d PD . .
H51A H 0.8294 -0.5540 0.2307 0.222 Uiso 0.50 1 calc PR . .
H51B H 0.9315 -0.4774 0.2223 0.222 Uiso 0.50 1 calc PR . .
H51C H 0.8191 -0.4436 0.2476 0.222 Uiso 0.50 1 calc PR . .
O3 O 0.9989(7) -0.3510(6) 0.3983(6) 0.152(4) Uani 0.50 1 d PD . .
H3 H 0.9582 -0.3103 0.4098 0.228 Uiso 0.50 1 calc PR . .
C52 C 0.9306(10) -0.4432(8) 0.3539(11) 0.143(5) Uani 0.50 1 d PD . .
H52A H 0.8705 -0.4468 0.3876 0.172 Uiso 0.50 1 calc PR . .
H52B H 0.9783 -0.4880 0.3622 0.172 Uiso 0.50 1 calc PR . .
O1W O 0.9465(17) -0.3628(11) 0.0245(19) 0.413(14) Uani 0.50 1 d P . .
H100 H 0.9329 -0.3588 0.0903 0.619 Uiso 0.50 1 d PR . .
H101 H 0.9083 -0.4149 -0.0160 0.619 Uiso 0.50 1 d PR . .
H200 H 0.8095 -0.1808 -0.0888 0.619 Uiso 1 1 d R . .
H201 H 0.8092 -0.2857 -0.0989 0.619 Uiso 1 1 d R . .
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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Mn N7 94.55(9) . . ?
N1 Mn N10 101.15(9) . . ?
N7 Mn N10 153.75(9) . . ?
N1 Mn N8 165.65(9) . . ?
N7 Mn N8 72.95(9) . . ?
N10 Mn N8 88.21(9) . . ?
N1 Mn N9 82.09(9) . . ?
N7 Mn N9 89.23(9) . . ?
N10 Mn N9 72.46(9) . . ?
N8 Mn N9 90.55(9) . . ?
N1 Mn Cl 93.57(7) . . ?
N7 Mn Cl 105.57(8) . . ?
N10 Mn Cl 94.39(8) . . ?
N8 Mn Cl 96.55(7) . . ?
N9 Mn Cl 164.90(6) . . ?
N6 Fe N5 83.65(12) . . ?
N6 Fe C2 93.11(12) . . ?
N5 Fe C2 92.13(12) . . ?
N6 Fe C1 93.96(11) . . ?
N5 Fe C1 95.93(11) . . ?
C2 Fe C1 169.82(12) . . ?
N6 Fe N4 165.29(11) . . ?
N5 Fe N4 81.65(12) . . ?
C2 Fe N4 87.53(12) . . ?
C1 Fe N4 87.48(11) . . ?
N6 Fe N3 82.10(12) . . ?
N5 Fe N3 165.69(11) . . ?
C2 Fe N3 87.45(11) . . ?
C1 Fe N3 86.28(10) . . ?
N4 Fe N3 112.61(12) . . ?
C8 N5 C9 126.3(3) . . ?
C8 N5 Fe 119.5(2) . . ?
C9 N5 Fe 114.2(2) . . ?
C1 N1 Mn 171.9(2) . . ?
C42 N10 C43 117.8(2) . . ?
C42 N10 Mn 125.4(2) . . ?
C43 N10 Mn 116.70(19) . . ?
C21 N7 C32 118.0(3) . . ?
C21 N7 Mn 126.0(2) . . ?
C32 N7 Mn 116.08(19) . . ?
N1 C1 Fe 178.4(2) . . ?
N7 C32 C24 122.0(3) . . ?
N7 C32 C31 118.3(2) . . ?
C24 C32 C31 119.7(3) . . ?
C33 N9 C44 117.6(3) . . ?
C33 N9 Mn 127.6(2) . . ?
C44 N9 Mn 114.3(2) . . ?
C20 N3 C16 117.7(3) . . ?
C20 N3 Fe 130.3(2) . . ?
C16 N3 Fe 112.0(2) . . ?
N10 C43 C39 122.4(3) . . ?
N10 C43 C44 118.1(3) . . ?
C39 C43 C44 119.5(3) . . ?
C3 N4 C7 117.5(3) . . ?
C3 N4 Fe 130.5(2) . . ?
C7 N4 Fe 111.9(2) . . ?
C30 N8 C31 117.5(3) . . ?
C30 N8 Mn 127.6(2) . . ?
C31 N8 Mn 114.88(19) . . ?
N8 C31 C27 122.5(3) . . ?
N8 C31 C32 117.8(2) . . ?
C27 C31 C32 119.7(3) . . ?
N3 C16 C17 122.3(4) . . ?
N3 C16 C15 115.4(3) . . ?
C17 C16 C15 122.4(3) . . ?
C23 C24 C32 117.7(3) . . ?
C23 C24 C25 123.8(3) . . ?
C32 C24 C25 118.4(3) . . ?
C11 C9 C10 120.3(3) . . ?
C11 C9 N5 113.4(3) . . ?
C10 C9 N5 126.4(3) . . ?
N10 C42 C41 123.4(3) . . ?
N10 C42 H42A 118.3 . . ?
C41 C42 H42A 118.3 . . ?
N9 C44 C36 122.4(3) . . ?
N9 C44 C43 117.9(3) . . ?
C36 C44 C43 119.6(3) . . ?
N7 C21 C22 123.1(3) . . ?
N7 C21 H21A 118.5 . . ?
C22 C21 H21A 118.5 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C28 C27 C31 117.4(3) . . ?
C28 C27 C26 123.3(3) . . ?
C31 C27 C26 119.3(3) . . ?
C12 C11 C9 119.6(3) . . ?
C12 C11 N6 126.3(3) . . ?
C9 C11 N6 114.1(3) . . ?
O2 C15 N6 127.6(3) . . ?
O2 C15 C16 121.3(3) . . ?
N6 C15 C16 111.1(3) . . ?
N4 C7 C6 121.7(4) . . ?
N4 C7 C8 116.0(3) . . ?
C6 C7 C8 122.3(3) . . ?
N2 C2 Fe 179.4(3) . . ?
O1 C8 N5 127.6(4) . . ?
O1 C8 C7 121.5(3) . . ?
N5 C8 C7 110.9(3) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
N9 C33 C34 123.8(3) . . ?
N9 C33 H33A 118.1 . . ?
C34 C33 H33A 118.1 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C39 C43 117.4(3) . . ?
C40 C39 C38 123.5(3) . . ?
C43 C39 C38 119.1(3) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C44 C36 C35 117.2(3) . . ?
C44 C36 C37 119.2(4) . . ?
C35 C36 C37 123.6(3) . . ?
C26 C25 C24 122.0(3) . . ?
C26 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
N4 C3 C4 123.0(4) . . ?
N4 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
N8 C30 C29 123.7(3) . . ?
N8 C30 H30A 118.1 . . ?
C29 C30 H30A 118.1 . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C14 C10 C9 118.9(4) . . ?
C14 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
N3 C20 C19 121.9(4) . . ?
N3 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C28 C29 C30 118.8(4) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
H200 O2W H201 112.6 . . ?
C13 C14 C10 121.1(4) . . ?
C13 C14 H14A 119.5 . . ?
C10 C14 H14A 119.5 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 N6 C11 126.1(3) . . ?
C15 N6 Fe 118.6(2) . . ?
C11 N6 Fe 114.6(2) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O3 H3 109.5 . . ?
O3 C52 C51 117.2(12) . . ?
O3 C52 H52A 108.0 . . ?
C51 C52 H52A 108.0 . . ?
O3 C52 H52B 108.0 . . ?
C51 C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
H100 O1W H101 106.0 . . ?
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
Mn N1 2.202(2) . ?
Mn N7 2.249(3) . ?
Mn N10 2.258(2) . ?
Mn N8 2.303(2) . ?
Mn N9 2.322(3) . ?
Mn Cl 2.4396(12) . ?
Fe N6 1.879(3) . ?
Fe N5 1.898(2) . ?
Fe C2 1.959(3) . ?
Fe C1 1.968(3) . ?
Fe N4 2.000(3) . ?
Fe N3 2.004(2) . ?
N5 C8 1.328(4) . ?
N5 C9 1.401(4) . ?
N1 C1 1.145(3) . ?
N10 C42 1.326(4) . ?
N10 C43 1.348(4) . ?
N7 C21 1.324(4) . ?
N7 C32 1.368(3) . ?
C32 C24 1.403(4) . ?
C32 C31 1.425(4) . ?
N9 C33 1.309(4) . ?
N9 C44 1.354(4) . ?
N3 C20 1.337(4) . ?
N3 C16 1.347(4) . ?
C43 C39 1.405(4) . ?
C43 C44 1.438(4) . ?
N4 C3 1.324(4) . ?
N4 C7 1.354(4) . ?
N8 C30 1.317(4) . ?
N8 C31 1.358(4) . ?
C31 C27 1.405(4) . ?
C16 C17 1.369(5) . ?
C16 C15 1.490(5) . ?
C24 C23 1.392(5) . ?
C24 C25 1.436(5) . ?
C9 C11 1.392(5) . ?
C9 C10 1.392(5) . ?
C42 C41 1.386(4) . ?
C42 H42A 0.9300 . ?
C44 C36 1.395(4) . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9300 . ?
C41 C40 1.350(5) . ?
C41 H41A 0.9300 . ?
C27 C28 1.392(5) . ?
C27 C26 1.426(5) . ?
C11 C12 1.390(5) . ?
C11 N6 1.395(4) . ?
C15 O2 1.222(4) . ?
C15 N6 1.344(4) . ?
C7 C6 1.372(5) . ?
C7 C8 1.483(5) . ?
C2 N2 1.137(4) . ?
C8 O1 1.234(4) . ?
C26 C25 1.326(5) . ?
C26 H26A 0.9300 . ?
C33 C34 1.387(5) . ?
C33 H33A 0.9300 . ?
C40 C39 1.394(5) . ?
C40 H40A 0.9300 . ?
C39 C38 1.422(5) . ?
C23 C22 1.355(5) . ?
C23 H23A 0.9300 . ?
C36 C35 1.401(5) . ?
C36 C37 1.425(5) . ?
C25 H25A 0.9300 . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
C30 C29 1.390(5) . ?
C30 H30A 0.9300 . ?
C18 C19 1.352(6) . ?
C18 C17 1.366(6) . ?
C18 H18A 0.9300 . ?
C28 C29 1.355(5) . ?
C28 H28A 0.9300 . ?
C34 C35 1.334(5) . ?
C34 H34A 0.9300 . ?
C22 H22A 0.9300 . ?
C35 H35A 0.9300 . ?
C17 H17A 0.9300 . ?
C10 C14 1.375(6) . ?
C10 H10A 0.9300 . ?
C37 C38 1.342(6) . ?
C37 H37A 0.9300 . ?
C20 C19 1.379(5) . ?
C20 H20A 0.9300 . ?
C29 H29A 0.9300 . ?
C38 H38A 0.9300 . ?
C6 C5 1.364(6) . ?
C6 H6A 0.9300 . ?
C5 C4 1.360(6) . ?
C5 H5A 0.9300 . ?
C19 H19A 0.9300 . ?
C4 H4A 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9300 . ?
O2W H200 0.8532 . ?
O2W H201 0.9320 . ?
C14 C13 1.355(7) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C51 C52 1.323(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O3 C52 1.260(8) . ?
O3 H3 0.8200 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O1W H100 1.0365 . ?
O1W H101 0.7408 . ?
