#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339103.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_4339103
loop_
_publ_author_name
'Ni, Zhong-Hai'
'Zhang, Li-Fang'
'Tangoulis, Vassilis'
'Wernsdorfer, Wolfgang'
'Cui, Ai-Li'
'Sato, Osamu'
'Kou, Hui-Zhong'
_publ_section_title
;
 Substituent effect on formation of heterometallic molecular wheels:
 synthesis, crystal structure, and magnetic properties.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6029
_journal_page_last               6037
_journal_paper_doi               10.1021/ic700528a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C244 H234 Br12 Fe6 Mn6 N56 O48'
_chemical_formula_weight         6342.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   25.073(4)
_cell_length_b                   25.073(4)
_cell_length_c                   12.7482(18)
_cell_measurement_reflns_used    7597
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.24
_cell_volume                     6940.5(18)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+170.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                7597
_reflns_number_total             8042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700528a-file001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6940.4(17)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4339103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
N8 N 0.7348(4) 0.1565(4) 0.1485(5) 0.0365(17) Uani 1 1 d .
Br1 Br 0.84765(5) 0.23288(5) -0.52192(8) 0.0534(3) Uani 1 1 d .
Mn1 Mn 0.71061(5) 0.17333(5) 0.00765(9) 0.0222(3) Uani 1 1 d .
Fe1 Fe 0.93231(5) 0.34965(5) 0.00729(10) 0.0288(3) Uani 1 1 d .
Br4 Br 0.60311(6) 0.22817(6) 0.51367(8) 0.0558(3) Uani 1 1 d .
O4 O 0.6557(2) 0.1959(3) 0.0651(4) 0.0286(12) Uani 1 1 d .
N4 N 0.9418(3) 0.2989(3) 0.1054(7) 0.0368(17) Uani 1 1 d .
O3 O 0.6967(3) 0.1885(3) -0.1311(4) 0.0353(13) Uani 1 1 d .
N7 N 0.7690(3) 0.1465(3) -0.0401(6) 0.0311(15) Uani 1 1 d .
N3 N 0.9326(3) 0.3949(3) 0.1364(6) 0.0324(16) Uani 1 1 d .
N5 N 0.9388(3) 0.2973(3) -0.0928(7) 0.0379(18) Uani 1 1 d .
O1 O 0.9551(3) 0.2887(4) -0.2705(6) 0.057(2) Uani 1 1 d .
N6 N 0.9204(3) 0.3876(3) -0.1201(6) 0.0376(17) Uani 1 1 d .
C34 C 0.6209(4) 0.2183(4) 0.3725(7) 0.037(2) Uani 1 1 d .
C16 C 0.9339(4) 0.3654(4) 0.2248(7) 0.0341(19) Uani 1 1 d .
C35 C 0.5934(4) 0.2323(4) 0.2916(7) 0.037(2) Uani 1 1 d .
H35A H 0.5664 0.2465 0.3065 0.044 Uiso 1 1 calc R
C19 C 0.9384(4) 0.4753(4) 0.2440(8) 0.040(2) Uani 1 1 d .
H19A H 0.9419 0.5139 0.2486 0.048 Uiso 1 1 calc R
O2 O 0.9373(4) 0.2762(4) 0.2819(6) 0.065(2) Uani 1 1 d .
C33 C 0.6605(4) 0.1967(4) 0.3531(7) 0.0359(19) Uani 1 1 d .
H33A H 0.6782 0.1871 0.4088 0.043 Uiso 1 1 calc R
C31 C 0.7170(4) 0.1672(4) 0.2358(7) 0.0349(19) Uani 1 1 d .
H31A H 0.7333 0.1602 0.2963 0.042 Uiso 1 1 calc R
C22 C 0.7218(5) 0.2240(4) -0.3030(7) 0.040(2) Uani 1 1 d .
H22A H 0.6920 0.2357 -0.3003 0.048 Uiso 1 1 calc R
C21 C 0.7319(4) 0.1974(4) -0.2141(7) 0.0340(19) Uani 1 1 d .
C32 C 0.6745(4) 0.1890(4) 0.2502(6) 0.0284(17) Uani 1 1 d .
C27 C 0.7923(4) 0.1536(4) -0.1337(7) 0.0330(18) Uani 1 1 d .
H27A H 0.8202 0.1401 -0.1454 0.040 Uiso 1 1 calc R
C37 C 0.6468(4) 0.2032(4) 0.1650(7) 0.0302(18) Uani 1 1 d .
N1 N 0.7905(3) 0.2691(3) 0.0185(8) 0.047(2) Uani 1 1 d .
C23 C 0.7544(5) 0.2332(4) -0.3932(7) 0.045(2) Uani 1 1 d .
H23A H 0.7465 0.2504 -0.4516 0.054 Uiso 1 1 calc R
C36 C 0.6059(4) 0.2253(4) 0.1884(7) 0.0326(18) Uani 1 1 d .
H36A H 0.5875 0.2351 0.1342 0.039 Uiso 1 1 calc R
C20 C 0.9352(4) 0.4487(4) 0.1460(7) 0.0323(18) Uani 1 1 d .
H20A H 0.9350 0.4695 0.0858 0.039 Uiso 1 1 calc R
C26 C 0.7778(4) 0.1807(4) -0.2197(7) 0.0328(18) Uani 1 1 d .
C1 C 0.8435(4) 0.3013(4) 0.0151(9) 0.042(2) Uani 1 1 d .
C9 C 0.9484(4) 0.2516(4) -0.0514(9) 0.045(2) Uani 1 1 d .
C7 C 0.9282(4) 0.3626(4) -0.2119(7) 0.0356(19) Uani 1 1 d .
C25 C 0.8102(4) 0.1902(4) -0.3131(7) 0.041(2) Uani 1 1 d .
H25A H 0.8395 0.1780 -0.3176 0.049 Uiso 1 1 calc R
C5 C 0.9056(5) 0.4268(6) -0.3183(9) 0.058(3) Uani 1 1 d .
H5A H 0.9020 0.4412 -0.3837 0.069 Uiso 1 1 calc R
C2 C 1.0210(4) 0.4076(3) 0.0007(7) 0.0278(17) Uani 1 1 d .
C4 C 0.8946(5) 0.4494(5) -0.2280(8) 0.049(2) Uani 1 1 d .
H4A H 0.8824 0.4787 -0.2322 0.059 Uiso 1 1 calc R
C8 C 0.9430(4) 0.3120(4) -0.1948(8) 0.039(2) Uani 1 1 d .
C6 C 0.9221(5) 0.3818(5) -0.3093(8) 0.052(3) Uani 1 1 d .
H6A H 0.9291 0.3648 -0.3691 0.062 Uiso 1 1 calc R
C15 C 0.9386(4) 0.3086(4) 0.2078(8) 0.040(2) Uani 1 1 d .
C24 C 0.8001(5) 0.2165(4) -0.3968(7) 0.040(2) Uani 1 1 d .
C13 C 0.9597(6) 0.2092(5) 0.1121(12) 0.065(3) Uani 1 1 d .
H13A H 0.9612 0.2093 0.1850 0.078 Uiso 1 1 calc R
C17 C 0.9339(5) 0.3880(5) 0.3239(8) 0.046(2) Uani 1 1 d .
H17A H 0.9323 0.3658 0.3834 0.055 Uiso 1 1 calc R
C10 C 0.9562(5) 0.2073(5) -0.1058(10) 0.055(3) Uani 1 1 d .
H10 H 0.9550 0.2068 -0.1787 0.066 Uiso 1 1 calc R
C18 C 0.9364(5) 0.4438(5) 0.3331(8) 0.049(2) Uani 1 1 d .
H18A H 0.9367 0.4600 0.3989 0.058 Uiso 1 1 calc R
C14 C 0.9500(4) 0.2519(4) 0.0603(8) 0.039(2) Uani 1 1 d .
C11 C 0.9654(7) 0.1649(6) -0.0544(13) 0.076(4) Uani 1 1 d .
C3 C 0.9015(4) 0.4290(4) -0.1303(8) 0.042(2) Uani 1 1 d .
H3A H 0.8928 0.4444 -0.0703 0.051 Uiso 1 1 calc R
C12 C 0.9671(7) 0.1661(6) 0.0558(13) 0.073(4) Uani 1 1 d .
C50 C 0.6667 0.3333 0.8284(15) 0.063(5) Uani 1 3 d S
C51 C 0.6667 0.3333 0.9482(15) 0.073(6) Uani 1 3 d S
N9 N 0.6667 0.3333 0.7381(16) 0.092(7) Uani 1 3 d S
N10 N 0.6218(9) 0.0602(8) 0.4779(16) 0.147(8) Uani 1 1 d .
O1W O 0.9594(18) 0.1898(16) 0.398(2) 0.313(17) Uani 1 1 d .
O2W O 0.967(2) 0.201(2) 0.608(3) 0.39(3) Uani 1 1 d .
C38' C 0.9789(19) 0.1194(15) -0.112(3) 0.106(12) Uani 0.50 1 d P
H38A H 0.9853 0.0945 -0.0623 0.159 Uiso 0.50 1 calc PR
H38B H 1.0153 0.1417 -0.1544 0.159 Uiso 0.50 1 calc PR
H38C H 0.9447 0.0934 -0.1567 0.159 Uiso 0.50 1 calc PR
C38 C 0.974(2) 0.1170(17) 0.116(3) 0.108(13) Uani 0.50 1 d P
H38D H 0.9789 0.0907 0.0673 0.162 Uiso 0.50 1 calc PR
H38E H 0.9374 0.0928 0.1574 0.162 Uiso 0.50 1 calc PR
H38F H 1.0090 0.1365 0.1613 0.162 Uiso 0.50 1 calc PR
O3W O 0.064(2) 0.174(3) 0.625(5) 0.50(3) Uani 1 1 d .
O4W O 0.078(3) 0.204(3) 0.338(6) 0.60(5) Uani 1 1 d .
C40 C 0.6624(11) 0.0522(8) 0.4926(19) 0.122(8) Uani 1 1 d .
C39 C 0.7098(11) 0.0393(11) 0.5066(17) 0.141(8) Uani 1 1 d .
H39A H 0.7200 0.0423 0.5797 0.211 Uiso 1 1 calc R
H39B H 0.7452 0.0684 0.4675 0.211 Uiso 1 1 calc R
H39C H 0.6967 -0.0016 0.4821 0.211 Uiso 1 1 calc R
N2 N 1.0737(3) 0.4382(3) -0.0033(6) 0.0288(15) Uani 1 1 d .
C30 C 0.7930(5) 0.1107(5) 0.2363(7) 0.044(2) Uani 1 1 d .
H30A H 0.7961 0.1325 0.3000 0.065 Uiso 1 1 calc R
H30B H 0.8285 0.1059 0.2293 0.065 Uiso 1 1 calc R
H30C H 0.7565 0.0709 0.2383 0.065 Uiso 1 1 calc R
C28 C 0.7896(6) 0.1468(6) 0.1433(8) 0.055(3) Uani 1 1 d .
H28A H 0.8270 0.1874 0.1431 0.066 Uiso 1 1 calc R
C29 C 0.7863(6) 0.1165(5) 0.0418(9) 0.055(3) Uani 1 1 d .
H29A H 0.8259 0.1205 0.0255 0.065 Uiso 1 1 calc R
H29B H 0.7558 0.0731 0.0457 0.065 Uiso 1 1 calc 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'
Br Br -0.2901 2.4595 '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_3
C31 N8 C28 120.9(8) .
C31 N8 Mn1 124.1(6) .
C28 N8 Mn1 112.9(6) .
O3 Mn1 O4 93.9(2) .
O3 Mn1 N7 91.4(3) .
O4 Mn1 N7 174.7(3) .
O3 Mn1 N8 172.6(3) .
O4 Mn1 N8 93.4(3) .
N7 Mn1 N8 81.4(3) .
O3 Mn1 N1 89.9(3) .
O4 Mn1 N1 92.9(3) .
N7 Mn1 N1 88.1(3) .
N8 Mn1 N1 88.2(3) .
O3 Mn1 N2 93.7(3) 6_545
O4 Mn1 N2 90.6(2) 6_545
N7 Mn1 N2 88.1(3) 6_545
N8 Mn1 N2 87.8(3) 6_545
N1 Mn1 N2 174.8(3) 6_545
N4 Fe1 N5 84.0(3) .
N4 Fe1 C1 92.1(4) .
N5 Fe1 C1 94.1(3) .
N4 Fe1 C2 92.8(3) .
N5 Fe1 C2 91.5(3) .
C1 Fe1 C2 172.9(3) .
N4 Fe1 N6 166.1(3) .
N5 Fe1 N6 82.3(3) .
C1 Fe1 N6 86.6(4) .
C2 Fe1 N6 89.8(3) .
N4 Fe1 N3 82.6(3) .
N5 Fe1 N3 166.3(3) .
C1 Fe1 N3 89.4(3) .
C2 Fe1 N3 86.2(3) .
N6 Fe1 N3 111.2(3) .
C37 O4 Mn1 128.0(5) .
C15 N4 C14 126.5(8) .
C15 N4 Fe1 119.0(6) .
C14 N4 Fe1 114.4(7) .
C21 O3 Mn1 127.6(5) .
C27 N7 C29 119.7(7) .
C27 N7 Mn1 126.1(6) .
C29 N7 Mn1 114.2(6) .
C20 N3 C16 118.4(8) .
C20 N3 Fe1 129.8(6) .
C16 N3 Fe1 111.6(5) .
C8 N5 C9 125.0(8) .
C8 N5 Fe1 119.1(6) .
C9 N5 Fe1 115.2(7) .
C3 N6 C7 116.8(8) .
C3 N6 Fe1 130.2(7) .
C7 N6 Fe1 112.7(6) .
C33 C34 C35 121.2(8) .
C33 C34 Br4 119.1(7) .
C35 C34 Br4 119.6(7) .
N3 C16 C17 122.0(8) .
N3 C16 C15 115.6(8) .
C17 C16 C15 122.4(8) .
C34 C35 C36 120.3(8) .
C34 C35 H35A 119.9 .
C36 C35 H35A 119.9 .
C18 C19 C20 119.3(9) .
C18 C19 H19A 120.3 .
C20 C19 H19A 120.3 .
C34 C33 C32 120.4(8) .
C34 C33 H33A 119.8 .
C32 C33 H33A 119.8 .
N8 C31 C32 126.7(8) .
N8 C31 H31A 116.7 .
C32 C31 H31A 116.7 .
C23 C22 C21 121.9(9) .
C23 C22 H22A 119.0 .
C21 C22 H22A 119.0 .
O3 C21 C22 117.6(8) .
O3 C21 C26 124.5(8) .
C22 C21 C26 117.9(8) .
C33 C32 C37 119.6(8) .
C33 C32 C31 117.4(8) .
C37 C32 C31 123.0(8) .
N7 C27 C26 124.5(8) .
N7 C27 H27A 117.7 .
C26 C27 H27A 117.7 .
O4 C37 C36 117.3(7) .
O4 C37 C32 124.4(7) .
C36 C37 C32 118.3(8) .
C1 N1 Mn1 147.7(7) .
C22 C23 C24 119.1(9) .
C22 C23 H23A 120.4 .
C24 C23 H23A 120.4 .
C35 C36 C37 120.1(8) .
C35 C36 H36A 119.9 .
C37 C36 H36A 119.9 .
N3 C20 C19 122.1(9) .
N3 C20 H20A 119.0 .
C19 C20 H20A 119.0 .
C25 C26 C21 119.0(8) .
C25 C26 C27 118.2(8) .
C21 C26 C27 122.7(8) .
N1 C1 Fe1 175.8(7) .
N5 C9 C10 128.0(11) .
N5 C9 C14 113.1(8) .
C10 C9 C14 118.9(10) .
C6 C7 N6 122.9(9) .
C6 C7 C8 123.0(8) .
N6 C7 C8 114.2(8) .
C24 C25 C26 121.8(9) .
C24 C25 H25A 119.1 .
C26 C25 H25A 119.1 .
C4 C5 C6 118.1(10) .
C4 C5 H5A 121.0 .
C6 C5 H5A 121.0 .
N2 C2 Fe1 175.5(7) .
C5 C4 C3 120.9(10) .
C5 C4 H4A 119.5 .
C3 C4 H4A 119.5 .
O1 C8 N5 129.0(9) .
O1 C8 C7 120.4(9) .
N5 C8 C7 110.6(7) .
C7 C6 C5 119.4(10) .
C7 C6 H6A 120.3 .
C5 C6 H6A 120.3 .
O2 C15 N4 127.7(9) .
O2 C15 C16 121.5(9) .
N4 C15 C16 110.7(8) .
C25 C24 C23 120.1(9) .
C25 C24 Br1 121.3(8) .
C23 C24 Br1 118.6(7) .
C14 C13 C12 120.2(13) .
C14 C13 H13A 119.9 .
C12 C13 H13A 119.9 .
C18 C17 C16 119.0(9) .
C18 C17 H17A 120.5 .
C16 C17 H17A 120.5 .
C11 C10 C9 121.7(12) .
C11 C10 H10 119.2 .
C9 C10 H10 119.2 .
C17 C18 C19 119.0(9) .
C17 C18 H18A 120.5 .
C19 C18 H18A 120.5 .
C13 C14 N4 127.3(10) .
C13 C14 C9 119.4(9) .
N4 C14 C9 113.3(8) .
C10 C11 C12 118.6(11) .
C10 C11 C38' 122.4(18) .
C12 C11 C38' 118.9(17) .
N6 C3 C4 121.7(9) .
N6 C3 H3A 119.2 .
C4 C3 H3A 119.2 .
C13 C12 C11 121.4(12) .
C13 C12 C38 118.6(17) .
C11 C12 C38 119.9(16) .
N9 C50 C51 180.000(16) .
C11 C38' H38A 109.5 .
C11 C38' H38B 109.5 .
H38A C38' H38B 109.5 .
C11 C38' H38C 109.5 .
H38A C38' H38C 109.5 .
H38B C38' H38C 109.5 .
C12 C38 H38D 109.5 .
C12 C38 H38E 109.5 .
H38D C38 H38E 109.5 .
C12 C38 H38F 109.5 .
H38D C38 H38F 109.5 .
H38E C38 H38F 109.5 .
N10 C40 C39 176(3) .
C40 C39 H39A 109.5 .
C40 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C40 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C2 N2 Mn1 158.2(6) 5_665
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
N8 C28 C29 107.3(8) .
N8 C28 C30 112.8(9) .
C29 C28 C30 112.4(9) .
N8 C28 H28A 108.0 .
C29 C28 H28A 108.0 .
C30 C28 H28A 108.0 .
N7 C29 C28 108.3(8) .
N7 C29 H29A 110.0 .
C28 C29 H29A 110.0 .
N7 C29 H29B 110.0 .
C28 C29 H29B 110.0 .
H29A C29 H29B 108.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N8 C31 1.278(11) .
N8 C28 1.511(12) .
N8 Mn1 2.006(7) .
Br1 C24 1.908(9) .
Mn1 O3 1.878(6) .
Mn1 O4 1.880(5) .
Mn1 N7 1.989(7) .
Mn1 N1 2.234(7) .
Mn1 N2 2.256(6) 6_545
Fe1 N4 1.883(8) .
Fe1 N5 1.894(7) .
Fe1 C1 1.934(9) .
Fe1 C2 1.958(8) .
Fe1 N6 1.980(8) .
Fe1 N3 1.997(7) .
Br4 C34 1.901(9) .
O4 C37 1.322(10) .
N4 C15 1.338(12) .
N4 C14 1.414(11) .
O3 C21 1.323(10) .
N7 C27 1.301(11) .
N7 C29 1.471(12) .
N3 C20 1.323(11) .
N3 C16 1.358(11) .
N5 C8 1.341(13) .
N5 C9 1.388(12) .
O1 C8 1.241(11) .
N6 C3 1.346(12) .
N6 C7 1.386(11) .
C34 C33 1.370(13) .
C34 C35 1.380(13) .
C16 C17 1.385(13) .
C16 C15 1.503(13) .
C35 C36 1.383(12) .
C35 H35A 0.9300 .
C19 C18 1.369(14) .
C19 C20 1.399(13) .
C19 H19A 0.9300 .
O2 C15 1.236(11) .
C33 C32 1.395(12) .
C33 H33A 0.9300 .
C31 C32 1.431(11) .
C31 H31A 0.9300 .
C22 C23 1.362(13) .
C22 C21 1.401(12) .
C22 H22A 0.9300 .
C21 C26 1.410(12) .
C32 C37 1.426(12) .
C27 C26 1.429(12) .
C27 H27A 0.9300 .
C37 C36 1.421(11) .
N1 C1 1.160(11) .
C23 C24 1.405(14) .
C23 H23A 0.9300 .
C36 H36A 0.9300 .
C20 H20A 0.9300 .
C26 C25 1.392(13) .
C9 C10 1.405(13) .
C9 C14 1.424(15) .
C7 C6 1.367(14) .
C7 C8 1.506(13) .
C25 C24 1.343(13) .
C25 H25A 0.9300 .
C5 C4 1.370(15) .
C5 C6 1.389(16) .
C5 H5A 0.9300 .
C2 N2 1.149(10) .
C4 C3 1.390(14) .
C4 H4A 0.9300 .
C6 H6A 0.9300 .
C13 C14 1.379(14) .
C13 C12 1.386(17) .
C13 H13A 0.9300 .
C17 C18 1.376(15) .
C17 H17A 0.9300 .
C10 C11 1.364(18) .
C10 H10 0.9300 .
C18 H18A 0.9300 .
C11 C12 1.41(2) .
C11 C38' 1.53(3) .
C3 H3A 0.9300 .
C12 C38 1.53(3) .
C50 N9 1.15(3) .
C50 C51 1.53(3) .
N10 C40 1.15(3) .
C38' H38A 0.9600 .
C38' H38B 0.9600 .
C38' H38C 0.9600 .
C38 H38D 0.9600 .
C38 H38E 0.9600 .
C38 H38F 0.9600 .
C40 C39 1.39(3) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
N2 Mn1 2.256(6) 5_665
C30 C28 1.520(14) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28 C29 1.480(15) .
C28 H28A 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
