#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509477
loop_
_publ_author_name
'Zhang, Daopeng'
'Wang, Hailong'
'Tian, Laijin'
'Kou, Hui-Zhong'
'Jiang, Jianzhuang'
'Ni, Zhong-Hai'
_publ_section_title
;
 Synthesis, Crystal Structures, and Magnetic Properties of Cyanide-Bridged
 Fe(III)−Mn(III) Complexes Based on Manganese(III)-Porphyrin and
 Pyridinecarboxamide Dicyanideiron(III) Building Blocks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3989
_journal_paper_doi               10.1021/cg9001253
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C74 H73 Fe Mn N14 O6.5'
_chemical_formula_weight         1373.25
_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                 97.2810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.47970(10)
_cell_length_b                   24.5286(3)
_cell_length_c                   29.9221(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6901.50(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            215202
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         13548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+19.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                8727
_reflns_number_total             13548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9001253sup1.cif
_cod_data_source_block           6
_cod_original_cell_volume        6901.50(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C74 H73 Fe Mn N14 O6.50'
_cod_database_code               4509477
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
Fe1 Fe 0.05685(9) 0.48558(3) 0.76455(3) 0.0531(2) Uani 1 1 d .
Mn1 Mn 0.0000 0.5000 1.0000 0.0319(2) Uani 1 2 d S
Mn2 Mn 0.5000 0.5000 0.5000 0.0386(3) Uani 1 2 d S
O1 O 0.3395(6) 0.6057(2) 0.7889(2) 0.1124(19) Uani 1 1 d .
O2 O -0.3364(6) 0.5110(3) 0.7028(2) 0.114(2) Uani 1 1 d .
O3 O 0.1500(4) 0.51434(14) 1.06252(11) 0.0481(9) Uani 1 1 d .
H3A H 0.1171 0.5182 1.0860 0.058 Uiso 1 1 d R
O4 O 0.3680(4) 0.51184(17) 0.55600(13) 0.0634(11) Uani 1 1 d .
H4A H 0.4054 0.5078 0.5817 0.076 Uiso 1 1 d R
O5 O 0.4702(7) 0.7066(2) 0.7786(2) 0.127(2) Uani 1 1 d .
H5B H 0.5591 0.7012 0.8021 0.152 Uiso 1 1 d R
H5A H 0.4234 0.6731 0.7836 0.152 Uiso 1 1 d R
O6 O 0.4451(5) 0.4743(3) 0.63845(17) 0.125(2) Uani 1 1 d .
H6B H 0.5102 0.4861 0.6574 0.150 Uiso 1 1 d R
H6A H 0.3657 0.4821 0.6460 0.150 Uiso 1 1 d R
O7 O 0.2062(13) 0.2687(4) 0.7942(4) 0.113(4) Uani 0.50 1 d P
H7B H 0.1332 0.2673 0.8061 0.135 Uiso 0.50 1 d PR
H7A H 0.1988 0.2658 0.7674 0.135 Uiso 0.50 1 d PR
N1 N 0.1777(6) 0.4739(2) 0.67331(17) 0.0688(14) Uani 1 1 d .
N2 N -0.0416(7) 0.4760(3) 0.85928(18) 0.095(2) Uani 1 1 d .
N3 N 0.1307(5) 0.5568(2) 0.77185(15) 0.0569(12) Uani 1 1 d .
N4 N -0.1112(5) 0.5221(2) 0.74082(15) 0.0585(12) Uani 1 1 d .
N5 N 0.2564(5) 0.4659(2) 0.78960(15) 0.0618(13) Uani 1 1 d .
N6 N -0.0650(6) 0.4203(2) 0.74875(17) 0.0661(14) Uani 1 1 d .
N7 N 0.0500(4) 0.42023(14) 1.00174(12) 0.0332(9) Uani 1 1 d .
N8 N 0.1554(4) 0.51414(14) 0.96119(12) 0.0335(8) Uani 1 1 d .
N9 N 0.2828(6) 0.81423(19) 0.8733(2) 0.0756(16) Uani 1 1 d .
N10 N 0.7090(6) 0.2989(2) 0.8987(2) 0.093(2) Uani 1 1 d .
N11 N 0.3325(4) 0.51937(16) 0.45426(14) 0.0415(10) Uani 1 1 d .
N12 N 0.4408(4) 0.42120(16) 0.49529(14) 0.0416(10) Uani 1 1 d .
N13 N 0.1678(5) 0.81819(19) 0.36638(18) 0.0631(13) Uani 1 1 d .
N14 N -0.2962(6) 0.3266(3) 0.3659(2) 0.104(2) Uani 1 1 d .
C1 C 0.1279(6) 0.4778(2) 0.70602(19) 0.0500(13) Uani 1 1 d .
C2 C -0.0007(6) 0.4803(3) 0.8253(2) 0.0637(16) Uani 1 1 d .
C3 C 0.0323(7) 0.5985(3) 0.7593(2) 0.0636(16) Uani 1 1 d .
C4 C -0.1036(7) 0.5793(3) 0.74257(19) 0.0625(16) Uani 1 1 d .
C5 C -0.2138(8) 0.6160(3) 0.7289(2) 0.083(2) Uani 1 1 d .
H5 H -0.3044 0.6036 0.7182 0.100 Uiso 1 1 calc R
C6 C -0.1843(12) 0.6713(4) 0.7319(3) 0.102(3) Uani 1 1 d .
H6 H -0.2566 0.6962 0.7233 0.122 Uiso 1 1 calc R
C7 C -0.0500(13) 0.6901(4) 0.7474(3) 0.106(3) Uani 1 1 d .
H7 H -0.0325 0.7274 0.7485 0.127 Uiso 1 1 calc R
C8 C 0.0590(10) 0.6542(3) 0.7615(2) 0.087(2) Uani 1 1 d .
H8 H 0.1491 0.6672 0.7722 0.105 Uiso 1 1 calc R
C9 C 0.2708(8) 0.5627(3) 0.7845(2) 0.0744(19) Uani 1 1 d .
C10 C 0.3424(7) 0.5097(3) 0.7934(2) 0.0645(16) Uani 1 1 d .
C11 C 0.4884(8) 0.5058(4) 0.8044(2) 0.087(2) Uani 1 1 d .
H11 H 0.5445 0.5370 0.8063 0.105 Uiso 1 1 calc R
C12 C 0.5497(9) 0.4552(5) 0.8126(3) 0.103(3) Uani 1 1 d .
H12 H 0.6477 0.4514 0.8195 0.123 Uiso 1 1 calc R
C13 C 0.4621(10) 0.4107(4) 0.8104(3) 0.106(3) Uani 1 1 d .
H13 H 0.4999 0.3762 0.8167 0.128 Uiso 1 1 calc R
C14 C 0.3175(8) 0.4172(3) 0.7987(2) 0.090(2) Uani 1 1 d .
H14 H 0.2599 0.3864 0.7971 0.107 Uiso 1 1 calc R
C15 C -0.2229(7) 0.4932(3) 0.7221(2) 0.0746(19) Uani 1 1 d .
C16 C -0.1952(7) 0.4341(3) 0.7274(2) 0.0724(19) Uani 1 1 d .
C17 C -0.2960(9) 0.3956(4) 0.7129(3) 0.104(3) Uani 1 1 d .
H17 H -0.3841 0.4059 0.6981 0.125 Uiso 1 1 calc R
C18 C -0.2640(13) 0.3415(5) 0.7206(4) 0.124(4) Uani 1 1 d .
H18 H -0.3312 0.3148 0.7112 0.149 Uiso 1 1 calc R
C19 C -0.1333(13) 0.3266(4) 0.7421(4) 0.121(3) Uani 1 1 d .
H19 H -0.1106 0.2901 0.7473 0.145 Uiso 1 1 calc R
C20 C -0.0353(9) 0.3673(3) 0.7560(3) 0.092(2) Uani 1 1 d .
H20 H 0.0534 0.3575 0.7706 0.110 Uiso 1 1 calc R
C21 C -0.0089(5) 0.37995(18) 1.02612(16) 0.0365(11) Uani 1 1 d .
C22 C 0.0688(5) 0.33071(19) 1.02349(17) 0.0431(12) Uani 1 1 d .
H22 H 0.0503 0.2977 1.0370 0.052 Uiso 1 1 calc R
C23 C 0.1733(5) 0.3401(2) 0.99826(18) 0.0465(13) Uani 1 1 d .
H23 H 0.2408 0.3150 0.9913 0.056 Uiso 1 1 calc R
C24 C 0.1624(5) 0.39565(18) 0.98386(16) 0.0384(11) Uani 1 1 d .
C25 C 0.2539(5) 0.42126(18) 0.95771(16) 0.0380(11) Uani 1 1 d .
C26 C 0.3714(5) 0.38814(19) 0.94245(17) 0.0415(12) Uani 1 1 d .
C27 C 0.5121(6) 0.4013(2) 0.95625(19) 0.0503(13) Uani 1 1 d .
H27 H 0.5330 0.4304 0.9759 0.060 Uiso 1 1 calc R
C28 C 0.6220(6) 0.3724(2) 0.9416(2) 0.0584(15) Uani 1 1 d .
H28 H 0.7153 0.3826 0.9512 0.070 Uiso 1 1 calc R
C29 C 0.5961(6) 0.3282(2) 0.9127(2) 0.0584(15) Uani 1 1 d .
C30 C 0.4558(6) 0.3140(2) 0.8999(2) 0.0609(16) Uani 1 1 d .
H30 H 0.4349 0.2837 0.8816 0.073 Uiso 1 1 calc R
C31 C 0.3462(6) 0.3440(2) 0.9137(2) 0.0557(14) Uani 1 1 d .
H31 H 0.2529 0.3343 0.9035 0.067 Uiso 1 1 calc R
C32 C 0.8488(8) 0.3229(4) 0.9020(3) 0.122(3) Uani 1 1 d .
H32A H 0.8426 0.3584 0.8884 0.183 Uiso 1 1 calc R
H32B H 0.9099 0.3002 0.8868 0.183 Uiso 1 1 calc R
H32C H 0.8872 0.3262 0.9332 0.183 Uiso 1 1 calc R
C33 C 0.6787(9) 0.2561(3) 0.8664(3) 0.111(3) Uani 1 1 d .
H33A H 0.6118 0.2313 0.8768 0.166 Uiso 1 1 calc R
H33B H 0.7649 0.2370 0.8628 0.166 Uiso 1 1 calc R
H33C H 0.6391 0.2714 0.8380 0.166 Uiso 1 1 calc R
C34 C 0.2461(5) 0.47628(18) 0.94664(16) 0.0364(11) Uani 1 1 d .
C35 C 0.3330(5) 0.5024(2) 0.91712(17) 0.0465(12) Uani 1 1 d .
H35 H 0.4013 0.4857 0.9021 0.056 Uiso 1 1 calc R
C36 C 0.2979(5) 0.5550(2) 0.91524(18) 0.0477(13) Uani 1 1 d .
H36 H 0.3389 0.5817 0.8989 0.057 Uiso 1 1 calc R
C37 C 0.1870(5) 0.56350(19) 0.94245(16) 0.0385(11) Uani 1 1 d .
C38 C 0.1228(5) 0.61317(18) 0.94911(16) 0.0385(11) Uani 1 1 d .
C39 C 0.1757(5) 0.66355(19) 0.92823(18) 0.0433(12) Uani 1 1 d .
C40 C 0.2326(6) 0.7061(2) 0.95517(19) 0.0491(13) Uani 1 1 d .
H40 H 0.2456 0.7015 0.9863 0.059 Uiso 1 1 calc R
C41 C 0.2708(6) 0.7551(2) 0.9374(2) 0.0552(14) Uani 1 1 d .
H41 H 0.3097 0.7825 0.9567 0.066 Uiso 1 1 calc R
C42 C 0.2522(6) 0.7641(2) 0.8916(2) 0.0544(15) Uani 1 1 d .
C43 C 0.2022(6) 0.7205(2) 0.8641(2) 0.0576(15) Uani 1 1 d .
H43 H 0.1949 0.7244 0.8330 0.069 Uiso 1 1 calc R
C44 C 0.1633(6) 0.6715(2) 0.88200(19) 0.0506(13) Uani 1 1 d .
H44 H 0.1283 0.6435 0.8627 0.061 Uiso 1 1 calc R
C45 C 0.2672(14) 0.8219(3) 0.8256(3) 0.158(5) Uani 1 1 d .
H45A H 0.3178 0.7937 0.8120 0.237 Uiso 1 1 calc R
H45B H 0.3049 0.8568 0.8188 0.237 Uiso 1 1 calc R
H45C H 0.1682 0.8203 0.8138 0.237 Uiso 1 1 calc R
C46 C 0.3086(8) 0.8608(2) 0.9025(3) 0.083(2) Uani 1 1 d .
H46A H 0.2302 0.8655 0.9195 0.124 Uiso 1 1 calc R
H46B H 0.3187 0.8928 0.8847 0.124 Uiso 1 1 calc R
H46C H 0.3943 0.8551 0.9227 0.124 Uiso 1 1 calc R
C47 C 0.2735(7) 0.4838(3) 1.0754(2) 0.078(2) Uani 1 1 d .
H47A H 0.2479 0.4488 1.0864 0.117 Uiso 1 1 calc R
H47B H 0.3330 0.5027 1.0987 0.117 Uiso 1 1 calc R
H47C H 0.3240 0.4788 1.0498 0.117 Uiso 1 1 calc R
C48 C 0.2979(5) 0.5708(2) 0.43820(17) 0.0439(12) Uani 1 1 d .
C49 C 0.3687(5) 0.6190(2) 0.45114(18) 0.0438(12) Uani 1 1 d .
C50 C 0.3148(5) 0.6708(2) 0.42905(18) 0.0464(12) Uani 1 1 d .
C51 C 0.1919(6) 0.6961(2) 0.4392(2) 0.0574(15) Uani 1 1 d .
H51 H 0.1406 0.6800 0.4602 0.069 Uiso 1 1 calc R
C52 C 0.1435(6) 0.7442(2) 0.4192(2) 0.0567(15) Uani 1 1 d .
H52 H 0.0610 0.7600 0.4272 0.068 Uiso 1 1 calc R
C53 C 0.2160(5) 0.7695(2) 0.38728(19) 0.0481(13) Uani 1 1 d .
C54 C 0.3392(6) 0.7444(2) 0.37709(19) 0.0533(14) Uani 1 1 d .
H54 H 0.3905 0.7604 0.3561 0.064 Uiso 1 1 calc R
C55 C 0.3871(6) 0.6962(2) 0.39751(19) 0.0523(14) Uani 1 1 d .
H55 H 0.4699 0.6804 0.3899 0.063 Uiso 1 1 calc R
C56 C 0.0590(7) 0.8482(2) 0.3866(2) 0.0740(19) Uani 1 1 d .
H56A H -0.0218 0.8250 0.3882 0.111 Uiso 1 1 calc R
H56B H 0.0304 0.8795 0.3684 0.111 Uiso 1 1 calc R
H56C H 0.0968 0.8597 0.4163 0.111 Uiso 1 1 calc R
C57 C 0.2710(8) 0.8533(3) 0.3487(3) 0.088(2) Uani 1 1 d .
H57A H 0.3429 0.8638 0.3727 0.132 Uiso 1 1 calc R
H57B H 0.2241 0.8852 0.3356 0.132 Uiso 1 1 calc R
H57C H 0.3143 0.8340 0.3260 0.132 Uiso 1 1 calc R
C58 C 0.1714(6) 0.5675(2) 0.40649(19) 0.0529(14) Uani 1 1 d .
H58 H 0.1278 0.5963 0.3899 0.064 Uiso 1 1 calc R
C59 C 0.1271(6) 0.5157(2) 0.40511(19) 0.0516(14) Uani 1 1 d .
H59 H 0.0456 0.5022 0.3882 0.062 Uiso 1 1 calc R
C60 C 0.2280(5) 0.4847(2) 0.43441(17) 0.0429(12) Uani 1 1 d .
C61 C 0.2205(5) 0.4285(2) 0.44151(18) 0.0444(12) Uani 1 1 d .
C62 C 0.0919(5) 0.3986(2) 0.42110(18) 0.0474(13) Uani 1 1 d .
C63 C 0.0505(6) 0.3969(2) 0.3756(2) 0.0592(15) Uani 1 1 d .
H63 H 0.1092 0.4121 0.3563 0.071 Uiso 1 1 calc R
C64 C -0.0766(7) 0.3732(3) 0.3577(2) 0.0706(18) Uani 1 1 d .
H64 H -0.1019 0.3733 0.3266 0.085 Uiso 1 1 calc R
C65 C -0.1669(7) 0.3494(3) 0.3849(2) 0.0674(17) Uani 1 1 d .
C66 C -0.1212(7) 0.3482(3) 0.4305(2) 0.0743(19) Uani 1 1 d .
H66 H -0.1761 0.3306 0.4497 0.089 Uiso 1 1 calc R
C67 C 0.0049(6) 0.3728(3) 0.4480(2) 0.0657(17) Uani 1 1 d .
H67 H 0.0319 0.3719 0.4790 0.079 Uiso 1 1 calc R
C68 C -0.3907(10) 0.3080(6) 0.3967(4) 0.178(6) Uani 1 1 d .
H68A H -0.3418 0.2823 0.4174 0.267 Uiso 1 1 calc R
H68B H -0.4720 0.2908 0.3802 0.267 Uiso 1 1 calc R
H68C H -0.4211 0.3385 0.4132 0.267 Uiso 1 1 calc R
C69 C -0.3729(11) 0.3582(5) 0.3281(4) 0.177(6) Uani 1 1 d .
H69A H -0.3940 0.3940 0.3385 0.266 Uiso 1 1 calc R
H69B H -0.4599 0.3399 0.3171 0.266 Uiso 1 1 calc R
H69C H -0.3145 0.3612 0.3042 0.266 Uiso 1 1 calc R
C70 C 0.3257(5) 0.3994(2) 0.46840(18) 0.0453(12) Uani 1 1 d .
C71 C 0.3296(6) 0.3413(2) 0.4725(2) 0.0568(15) Uani 1 1 d .
H71 H 0.2647 0.3169 0.4576 0.068 Uiso 1 1 calc R
C72 C 0.4433(6) 0.3286(2) 0.5016(2) 0.0550(14) Uani 1 1 d .
H72 H 0.4724 0.2935 0.5103 0.066 Uiso 1 1 calc R
C73 C 0.5125(5) 0.3778(2) 0.51696(19) 0.0465(13) Uani 1 1 d .
C74 C 0.2209(7) 0.5089(4) 0.5533(3) 0.099(3) Uani 1 1 d .
H74A H 0.1788 0.5340 0.5308 0.149 Uiso 1 1 calc R
H74B H 0.1920 0.5182 0.5819 0.149 Uiso 1 1 calc R
H74C H 0.1901 0.4726 0.5451 0.149 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'
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
N3 Fe1 N4 83.5(2) . .
N3 Fe1 C1 91.6(2) . .
N4 Fe1 C1 94.5(2) . .
N3 Fe1 C2 95.5(2) . .
N4 Fe1 C2 93.4(2) . .
C1 Fe1 C2 169.9(3) . .
N3 Fe1 N6 165.2(2) . .
N4 Fe1 N6 81.7(2) . .
C1 Fe1 N6 88.0(2) . .
C2 Fe1 N6 86.9(2) . .
N3 Fe1 N5 82.0(2) . .
N4 Fe1 N5 165.4(2) . .
C1 Fe1 N5 84.0(2) . .
C2 Fe1 N5 89.9(2) . .
N6 Fe1 N5 112.7(2) . .
N7 Mn1 N7 180.000(2) 3_567 .
N7 Mn1 N8 90.28(14) 3_567 .
N7 Mn1 N8 89.72(14) . .
N7 Mn1 N8 89.72(14) 3_567 3_567
N7 Mn1 N8 90.28(14) . 3_567
N8 Mn1 N8 180.000(1) . 3_567
N7 Mn1 O3 90.49(14) 3_567 3_567
N7 Mn1 O3 89.51(14) . 3_567
N8 Mn1 O3 88.78(14) . 3_567
N8 Mn1 O3 91.22(14) 3_567 3_567
N7 Mn1 O3 89.51(14) 3_567 .
N7 Mn1 O3 90.49(14) . .
N8 Mn1 O3 91.22(14) . .
N8 Mn1 O3 88.78(14) 3_567 .
O3 Mn1 O3 180.000(1) 3_567 .
N12 Mn2 N12 180.000(1) 3_666 .
N12 Mn2 N11 90.58(16) 3_666 .
N12 Mn2 N11 89.42(16) . .
N12 Mn2 N11 89.42(16) 3_666 3_666
N12 Mn2 N11 90.58(16) . 3_666
N11 Mn2 N11 180.000(1) . 3_666
N12 Mn2 O4 89.98(16) 3_666 3_666
N12 Mn2 O4 90.02(15) . 3_666
N11 Mn2 O4 89.39(15) . 3_666
N11 Mn2 O4 90.61(15) 3_666 3_666
N12 Mn2 O4 90.02(15) 3_666 .
N12 Mn2 O4 89.98(16) . .
N11 Mn2 O4 90.61(15) . .
N11 Mn2 O4 89.39(15) 3_666 .
O4 Mn2 O4 180.000(1) 3_666 .
C47 O3 Mn1 124.5(4) . .
C47 O3 H3A 103.0 . .
Mn1 O3 H3A 118.1 . .
C74 O4 Mn2 127.1(4) . .
C74 O4 H4A 111.4 . .
Mn2 O4 H4A 118.4 . .
H5B O5 H5A 97.8 . .
H6B O6 H6A 110.7 . .
H7B O7 H7A 117.4 . .
C9 N3 C3 126.7(6) . .
C9 N3 Fe1 118.2(5) . .
C3 N3 Fe1 114.8(4) . .
C15 N4 C4 125.4(6) . .
C15 N4 Fe1 119.5(5) . .
C4 N4 Fe1 115.1(4) . .
C14 N5 C10 116.9(6) . .
C14 N5 Fe1 130.8(5) . .
C10 N5 Fe1 111.9(4) . .
C20 N6 C16 118.5(6) . .
C20 N6 Fe1 129.5(5) . .
C16 N6 Fe1 112.0(5) . .
C21 N7 C24 105.9(4) . .
C21 N7 Mn1 126.6(3) . .
C24 N7 Mn1 127.0(3) . .
C34 N8 C37 106.7(4) . .
C34 N8 Mn1 126.8(3) . .
C37 N8 Mn1 126.5(3) . .
C42 N9 C45 120.6(6) . .
C42 N9 C46 119.3(5) . .
C45 N9 C46 119.3(5) . .
C29 N10 C33 119.0(6) . .
C29 N10 C32 120.1(6) . .
C33 N10 C32 116.8(6) . .
C48 N11 C60 106.8(4) . .
C48 N11 Mn2 125.8(3) . .
C60 N11 Mn2 127.3(3) . .
C70 N12 C73 106.3(4) . .
C70 N12 Mn2 127.3(3) . .
C73 N12 Mn2 126.3(3) . .
C53 N13 C57 118.1(5) . .
C53 N13 C56 117.0(5) . .
C57 N13 C56 113.4(5) . .
C65 N14 C68 116.8(7) . .
C65 N14 C69 114.8(7) . .
C68 N14 C69 111.7(8) . .
N1 C1 Fe1 175.7(5) . .
N2 C2 Fe1 175.8(6) . .
C8 C3 C4 119.9(7) . .
C8 C3 N3 126.4(7) . .
C4 C3 N3 113.7(6) . .
C5 C4 C3 120.4(7) . .
C5 C4 N4 126.8(7) . .
C3 C4 N4 112.8(6) . .
C6 C5 C4 118.3(8) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C7 C6 C5 121.3(8) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 120.8(8) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C3 119.2(9) . .
C7 C8 H8 120.4 . .
C3 C8 H8 120.4 . .
O1 C9 N3 127.7(8) . .
O1 C9 C10 120.5(7) . .
N3 C9 C10 111.8(6) . .
N5 C10 C11 122.9(7) . .
N5 C10 C9 115.4(6) . .
C11 C10 C9 121.8(7) . .
C12 C11 C10 119.4(8) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 118.0(8) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 119.9(9) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
N5 C14 C13 122.9(8) . .
N5 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
O2 C15 N4 127.3(8) . .
O2 C15 C16 121.9(7) . .
N4 C15 C16 110.8(6) . .
N6 C16 C17 122.1(8) . .
N6 C16 C15 115.7(6) . .
C17 C16 C15 122.2(8) . .
C18 C17 C16 118.8(9) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C19 C18 C17 120.1(9) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 118.7(10) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
N6 C20 C19 121.9(9) . .
N6 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
N7 C21 C38 125.7(4) . 3_567
N7 C21 C22 109.2(4) . .
C38 C21 C22 125.0(4) 3_567 .
C23 C22 C21 108.1(4) . .
C23 C22 H22 126.0 . .
C21 C22 H22 126.0 . .
C22 C23 C24 107.7(4) . .
C22 C23 H23 126.2 . .
C24 C23 H23 126.2 . .
N7 C24 C25 125.8(4) . .
N7 C24 C23 109.1(4) . .
C25 C24 C23 125.1(4) . .
C34 C25 C24 123.7(4) . .
C34 C25 C26 118.3(4) . .
C24 C25 C26 117.9(4) . .
C31 C26 C27 116.9(5) . .
C31 C26 C25 122.6(5) . .
C27 C26 C25 120.6(4) . .
C28 C27 C26 121.6(5) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 121.3(5) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C30 C29 C28 117.3(5) . .
C30 C29 N10 122.2(6) . .
C28 C29 N10 120.4(6) . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C26 121.9(5) . .
C30 C31 H31 119.1 . .
C26 C31 H31 119.1 . .
N10 C32 H32A 109.5 . .
N10 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N10 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N10 C33 H33A 109.5 . .
N10 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N10 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8 C34 C25 126.7(4) . .
N8 C34 C35 109.0(4) . .
C25 C34 C35 124.3(4) . .
C36 C35 C34 107.4(4) . .
C36 C35 H35 126.3 . .
C34 C35 H35 126.3 . .
C35 C36 C37 108.4(4) . .
C35 C36 H36 125.8 . .
C37 C36 H36 125.8 . .
N8 C37 C38 126.1(4) . .
N8 C37 C36 108.5(4) . .
C38 C37 C36 125.4(4) . .
C37 C38 C21 124.4(4) . 3_567
C37 C38 C39 119.2(4) . .
C21 C38 C39 116.3(4) 3_567 .
C40 C39 C44 116.8(5) . .
C40 C39 C38 120.3(5) . .
C44 C39 C38 122.8(5) . .
C41 C40 C39 122.3(5) . .
C41 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
C42 C41 C40 121.0(5) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C41 C42 N9 121.8(6) . .
C41 C42 C43 117.0(5) . .
N9 C42 C43 121.2(6) . .
C44 C43 C42 121.7(5) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C43 C44 C39 121.0(5) . .
C43 C44 H44 119.5 . .
C39 C44 H44 119.5 . .
N9 C45 H45A 109.5 . .
N9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N9 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N9 C46 H46A 109.5 . .
N9 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N9 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O3 C47 H47A 109.5 . .
O3 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O3 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N11 C48 C49 126.7(5) . .
N11 C48 C58 108.8(4) . .
C49 C48 C58 124.4(5) . .
C73 C49 C48 124.3(5) 3_666 .
C73 C49 C50 117.4(4) 3_666 .
C48 C49 C50 118.3(4) . .
C55 C50 C51 116.8(5) . .
C55 C50 C49 120.9(5) . .
C51 C50 C49 122.3(5) . .
C52 C51 C50 122.1(5) . .
C52 C51 H51 118.9 . .
C50 C51 H51 118.9 . .
C51 C52 C53 121.0(5) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 117.0(5) . .
C54 C53 N13 121.2(5) . .
C52 C53 N13 121.8(5) . .
C55 C54 C53 121.4(5) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C50 121.6(5) . .
C54 C55 H55 119.2 . .
C50 C55 H55 119.2 . .
N13 C56 H56A 109.5 . .
N13 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N13 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N13 C57 H57A 109.5 . .
N13 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N13 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C48 107.8(5) . .
C59 C58 H58 126.1 . .
C48 C58 H58 126.1 . .
C58 C59 C60 107.6(5) . .
C58 C59 H59 126.2 . .
C60 C59 H59 126.2 . .
N11 C60 C61 126.1(4) . .
N11 C60 C59 108.9(4) . .
C61 C60 C59 125.0(5) . .
C70 C61 C60 123.0(5) . .
C70 C61 C62 118.2(4) . .
C60 C61 C62 118.7(4) . .
C63 C62 C67 116.8(5) . .
C63 C62 C61 122.7(5) . .
C67 C62 C61 120.5(5) . .
C62 C63 C64 121.6(6) . .
C62 C63 H63 119.2 . .
C64 C63 H63 119.2 . .
C65 C64 C63 121.5(6) . .
C65 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
C66 C65 C64 116.8(6) . .
C66 C65 N14 122.8(6) . .
C64 C65 N14 120.4(6) . .
C65 C66 C67 121.0(6) . .
C65 C66 H66 119.5 . .
C67 C66 H66 119.5 . .
C62 C67 C66 122.1(6) . .
C62 C67 H67 118.9 . .
C66 C67 H67 118.9 . .
N14 C68 H68A 109.5 . .
N14 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N14 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N14 C69 H69A 109.5 . .
N14 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N14 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N12 C70 C61 126.4(5) . .
N12 C70 C71 109.1(4) . .
C61 C70 C71 124.6(5) . .
C72 C71 C70 107.4(5) . .
C72 C71 H71 126.3 . .
C70 C71 H71 126.3 . .
C71 C72 C73 108.3(5) . .
C71 C72 H72 125.8 . .
C73 C72 H72 125.8 . .
N12 C73 C49 126.1(5) . 3_666
N12 C73 C72 108.9(5) . .
C49 C73 C72 125.0(5) 3_666 .
O4 C74 H74A 109.5 . .
O4 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O4 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.884(5) .
Fe1 N4 1.886(5) .
Fe1 C1 1.964(6) .
Fe1 C2 1.968(6) .
Fe1 N6 1.996(5) .
Fe1 N5 2.003(5) .
Mn1 N7 2.012(3) 3_567
Mn1 N7 2.012(3) .
Mn1 N8 2.018(3) .
Mn1 N8 2.018(3) 3_567
Mn1 O3 2.230(3) 3_567
Mn1 O3 2.230(3) .
Mn2 N12 2.013(4) 3_666
Mn2 N12 2.013(4) .
Mn2 N11 2.017(4) .
Mn2 N11 2.017(4) 3_666
Mn2 O4 2.234(4) 3_666
Mn2 O4 2.234(4) .
O1 C9 1.237(8) .
O2 C15 1.234(8) .
O3 C47 1.402(7) .
O3 H3A 0.8112 .
O4 C74 1.389(7) .
O4 H4A 0.8097 .
O5 H5B 1.0354 .
O5 H5A 0.9560 .
O6 H6B 0.8342 .
O6 H6A 0.8340 .
O7 H7B 0.8181 .
O7 H7A 0.7982 .
N1 C1 1.143(7) .
N2 C2 1.137(7) .
N3 C9 1.342(8) .
N3 C3 1.403(8) .
N4 C15 1.337(8) .
N4 C4 1.405(8) .
N5 C14 1.341(8) .
N5 C10 1.344(8) .
N6 C20 1.341(9) .
N6 C16 1.359(8) .
N7 C21 1.387(5) .
N7 C24 1.389(6) .
N8 C34 1.374(5) .
N8 C37 1.383(5) .
N9 C42 1.391(7) .
N9 C45 1.429(10) .
N9 C46 1.441(8) .
N10 C29 1.398(7) .
N10 C33 1.430(9) .
N10 C32 1.442(9) .
N11 C48 1.375(6) .
N11 C60 1.381(6) .
N12 C70 1.378(6) .
N12 C73 1.381(6) .
N13 C53 1.398(6) .
N13 C57 1.453(8) .
N13 C56 1.458(7) .
N14 C65 1.401(8) .
N14 C68 1.440(10) .
N14 C69 1.483(12) .
C3 C8 1.392(9) .
C3 C4 1.402(9) .
C4 C5 1.400(9) .
C5 C6 1.385(11) .
C5 H5 0.9300 .
C6 C7 1.379(12) .
C6 H6 0.9300 .
C7 C8 1.380(11) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.476(10) .
C10 C11 1.384(9) .
C11 C12 1.379(11) .
C11 H11 0.9300 .
C12 C13 1.367(12) .
C12 H12 0.9300 .
C13 C14 1.380(11) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.478(10) .
C16 C17 1.375(9) .
C17 C18 1.374(13) .
C17 H17 0.9300 .
C18 C19 1.371(13) .
C18 H18 0.9300 .
C19 C20 1.390(11) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C38 1.395(6) 3_567
C21 C22 1.422(6) .
C22 C23 1.339(7) .
C22 H22 0.9300 .
C23 C24 1.429(6) .
C23 H23 0.9300 .
C24 C25 1.390(6) .
C25 C34 1.389(6) .
C25 C26 1.496(6) .
C26 C31 1.384(7) .
C26 C27 1.384(7) .
C27 C28 1.377(7) .
C27 H27 0.9300 .
C28 C29 1.387(8) .
C28 H28 0.9300 .
C29 C30 1.382(8) .
C30 C31 1.379(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.433(6) .
C35 C36 1.331(7) .
C35 H35 0.9300 .
C36 C37 1.425(6) .
C36 H36 0.9300 .
C37 C38 1.387(6) .
C38 C21 1.395(6) 3_567
C38 C39 1.499(6) .
C39 C40 1.386(7) .
C39 C44 1.387(7) .
C40 C41 1.381(7) .
C40 H40 0.9300 .
C41 C42 1.379(8) .
C41 H41 0.9300 .
C42 C43 1.395(8) .
C43 C44 1.384(7) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.390(7) .
C48 C58 1.434(7) .
C49 C73 1.383(7) 3_666
C49 C50 1.493(7) .
C50 C55 1.382(7) .
C50 C51 1.386(7) .
C51 C52 1.374(7) .
C51 H51 0.9300 .
C52 C53 1.393(7) .
C52 H52 0.9300 .
C53 C54 1.388(7) .
C54 C55 1.381(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C59 1.339(7) .
C58 H58 0.9300 .
C59 C60 1.431(7) .
C59 H59 0.9300 .
C60 C61 1.398(7) .
C61 C70 1.396(7) .
C61 C62 1.486(7) .
C62 C63 1.368(7) .
C62 C67 1.377(7) .
C63 C64 1.384(8) .
C63 H63 0.9300 .
C64 C65 1.382(8) .
C64 H64 0.9300 .
C65 C66 1.378(8) .
C66 C67 1.381(8) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 C71 1.431(7) .
C71 C72 1.334(7) .
C71 H71 0.9300 .
C72 C73 1.422(7) .
C72 H72 0.9300 .
C73 C49 1.383(7) 3_666
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
