#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014704.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_7014704
loop_
_publ_author_name
'Ni, Zhaoping'
'Fiedler, Stephanie R.'
'Shores, Matthew P.'
_publ_section_title
;
 Investigation of anion-dependence in the spin-state switching
 properties of [(H2bip)2Fe(6-Mebpy)]X2.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              944
_journal_page_last               950
_journal_paper_doi               10.1039/c0dt01079k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H38 Fe N10, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H78 B2 Fe N10'
_chemical_formula_weight         1196.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3141(6)
_cell_length_b                   14.5564(3)
_cell_length_c                   36.7535(9)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.65
_cell_volume                     12343.6(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            76031
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         18930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0600
_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)+(0.0386P)²+29.2643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                14577
_reflns_number_total             18930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01079K.TXT
_cod_data_source_block           2-LT
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.091613(11) 0.384067(19) 0.121701(7) 0.01525(6) Uani 1 1 d . . .
N1 N 0.01968(6) 0.42578(11) 0.08979(4) 0.0160(3) Uani 1 1 d . . .
N2 N -0.05406(7) 0.53869(12) 0.08645(5) 0.0212(3) Uani 1 1 d . . .
H2A H -0.0637 0.5933 0.0939 0.025 Uiso 1 1 calc R . .
N3 N 0.02689(8) 0.64426(12) 0.13353(5) 0.0242(4) Uani 1 1 d . . .
H3A H -0.0044 0.6709 0.1220 0.029 Uiso 1 1 calc R . .
N4 N 0.07958(7) 0.50507(12) 0.14472(4) 0.0181(3) Uani 1 1 d . . .
N5 N 0.14625(7) 0.45462(12) 0.09552(4) 0.0188(3) Uani 1 1 d . . .
N6 N 0.24041(7) 0.51868(13) 0.10573(5) 0.0261(4) Uani 1 1 d . . .
H6A H 0.2755 0.5147 0.1182 0.031 Uiso 1 1 calc R . .
N7 N 0.26694(7) 0.37894(14) 0.15910(5) 0.0266(4) Uani 1 1 d . . .
H7A H 0.2953 0.4094 0.1511 0.032 Uiso 1 1 calc R . .
N8 N 0.16579(7) 0.35382(12) 0.15258(4) 0.0177(3) Uani 1 1 d . . .
N9 N 0.09191(6) 0.26244(11) 0.09638(4) 0.0177(3) Uani 1 1 d . A .
N10 N 0.04339(6) 0.31675(12) 0.15161(4) 0.0186(3) Uani 1 1 d . . .
B1 B 0.21729(9) 0.34855(17) 0.33317(6) 0.0208(4) Uani 1 1 d . . .
B2 B 0.40525(9) 0.34846(16) 0.08214(7) 0.0209(4) Uani 1 1 d . . .
C1 C -0.01635(8) 0.37041(14) 0.06197(6) 0.0223(4) Uani 1 1 d . . .
H1A H -0.0368 0.3228 0.0744 0.027 Uiso 1 1 calc R . .
H1B H 0.0089 0.3388 0.0465 0.027 Uiso 1 1 calc R . .
C2 C -0.06080(9) 0.42805(16) 0.03751(6) 0.0252(4) Uani 1 1 d . . .
H2B H -0.0408 0.4676 0.0214 0.030 Uiso 1 1 calc R . .
H2C H -0.0876 0.3871 0.0217 0.030 Uiso 1 1 calc R . .
C3 C -0.09495(8) 0.48729(16) 0.06048(6) 0.0250(4) Uani 1 1 d . . .
H3B H -0.1202 0.5301 0.0445 0.030 Uiso 1 1 calc R . .
H3C H -0.1198 0.4483 0.0739 0.030 Uiso 1 1 calc R . .
C4 C -0.00167(8) 0.50341(13) 0.09923(5) 0.0163(3) Uani 1 1 d . . .
C5 C 0.03775(8) 0.55471(13) 0.12760(5) 0.0168(3) Uani 1 1 d . . .
C6 C 0.06833(11) 0.69599(17) 0.15947(7) 0.0370(6) Uani 1 1 d . . .
H6B H 0.0484 0.7477 0.1698 0.044 Uiso 1 1 calc R . .
H6C H 0.0993 0.7215 0.1466 0.044 Uiso 1 1 calc R . .
C7 C 0.09377(13) 0.63461(18) 0.18914(7) 0.0428(7) Uani 1 1 d . . .
H7B H 0.0635 0.6162 0.2041 0.051 Uiso 1 1 calc R . .
H7C H 0.1245 0.6677 0.2054 0.051 Uiso 1 1 calc R . .
C8 C 0.11945(10) 0.54894(16) 0.17381(6) 0.0278(5) Uani 1 1 d . . .
H8A H 0.1554 0.5660 0.1640 0.033 Uiso 1 1 calc R . .
H8B H 0.1300 0.5044 0.1940 0.033 Uiso 1 1 calc R . .
C9 C 0.12942(9) 0.51778(16) 0.06484(6) 0.0259(4) Uani 1 1 d . . .
H9A H 0.1090 0.5711 0.0737 0.031 Uiso 1 1 calc R . .
H9B H 0.1022 0.4862 0.0457 0.031 Uiso 1 1 calc R . .
C10 C 0.18147(9) 0.55198(16) 0.04782(6) 0.0256(4) Uani 1 1 d . . .
H10A H 0.1977 0.5009 0.0347 0.031 Uiso 1 1 calc R . .
H10B H 0.1690 0.6010 0.0297 0.031 Uiso 1 1 calc R . .
C11 C 0.22747(9) 0.58891(16) 0.07744(6) 0.0271(4) Uani 1 1 d . . .
H11A H 0.2629 0.6043 0.0668 0.033 Uiso 1 1 calc R . .
H11B H 0.2134 0.6454 0.0883 0.033 Uiso 1 1 calc R . .
C12 C 0.19884(8) 0.45983(14) 0.11289(5) 0.0205(4) Uani 1 1 d . . .
C13 C 0.21177(8) 0.39289(14) 0.14336(5) 0.0197(4) Uani 1 1 d . . .
C14 C 0.27999(9) 0.31343(19) 0.18936(7) 0.0345(6) Uani 1 1 d . . .
H14A H 0.2814 0.3457 0.2132 0.041 Uiso 1 1 calc R . .
H14B H 0.3183 0.2848 0.1885 0.041 Uiso 1 1 calc R . .
C15 C 0.23368(10) 0.24079(19) 0.18587(8) 0.0370(6) Uani 1 1 d . . .
H15A H 0.2391 0.2011 0.2080 0.044 Uiso 1 1 calc R . .
H15B H 0.2369 0.2018 0.1642 0.044 Uiso 1 1 calc R . .
C16 C 0.17415(8) 0.28445(15) 0.18170(6) 0.0240(4) Uani 1 1 d . . .
H16A H 0.1444 0.2359 0.1762 0.029 Uiso 1 1 calc R . .
H16B H 0.1685 0.3134 0.2053 0.029 Uiso 1 1 calc R . .
C17 C 0.12076(9) 0.23544(15) 0.06852(6) 0.0235(4) Uani 1 1 d . . .
H17A H 0.1491 0.2752 0.0609 0.028 Uiso 0.265(7) 1 calc PR A 2
C18 C 0.11000(10) 0.15157(18) 0.05097(7) 0.0329(5) Uani 1 1 d . A .
H18A H 0.1316 0.1339 0.0321 0.039 Uiso 1 1 calc R . .
C19 C 0.06794(11) 0.09358(17) 0.06095(7) 0.0345(5) Uani 1 1 d . . .
H19A H 0.0587 0.0376 0.0482 0.041 Uiso 1 1 calc R A .
C20 C 0.03963(9) 0.11915(16) 0.09006(6) 0.0278(4) Uani 1 1 d . A .
H20A H 0.0110 0.0803 0.0979 0.033 Uiso 1 1 calc R . .
C21 C 0.05354(8) 0.20180(14) 0.10753(5) 0.0187(4) Uani 1 1 d . . .
C22 C 0.02863(8) 0.23055(14) 0.14026(5) 0.0183(4) Uani 1 1 d . A .
C23 C -0.00508(9) 0.17358(15) 0.15877(6) 0.0237(4) Uani 1 1 d . . .
H23A H -0.0139 0.1129 0.1503 0.028 Uiso 1 1 calc R A .
C24 C -0.02569(9) 0.20662(18) 0.18988(6) 0.0301(5) Uani 1 1 d . A .
H24A H -0.0481 0.1686 0.2035 0.036 Uiso 1 1 calc R . .
C25 C -0.01285(10) 0.29598(18) 0.20052(6) 0.0315(5) Uani 1 1 d . . .
H25A H -0.0286 0.3215 0.2207 0.038 Uiso 1 1 calc R A .
C26 C 0.02286(9) 0.34845(17) 0.18189(6) 0.0284(5) Uani 1 1 d . A .
H26A H 0.0333 0.4085 0.1906 0.034 Uiso 0.735(7) 1 calc PR A 1
C27A C 0.16810(14) 0.2898(2) 0.05653(9) 0.0345(9) Uiso 0.735(7) 1 d P A 1
H27A H 0.1971 0.3038 0.0778 0.052 Uiso 0.735(7) 1 calc PR A 1
H27B H 0.1524 0.3472 0.0453 0.052 Uiso 0.735(7) 1 calc PR A 1
H27C H 0.1862 0.2545 0.0385 0.052 Uiso 0.735(7) 1 calc PR A 1
C27B C 0.0474(7) 0.4193(11) 0.2088(4) 0.077(5) Uiso 0.265(7) 1 d P A 2
H27D H 0.0413 0.4804 0.1978 0.115 Uiso 0.265(7) 1 calc PR A 2
H27E H 0.0890 0.4084 0.2158 0.115 Uiso 0.265(7) 1 calc PR A 2
H27F H 0.0281 0.4157 0.2308 0.115 Uiso 0.265(7) 1 calc PR A 2
C28 C 0.28296(9) 0.38824(15) 0.33092(6) 0.0246(4) Uani 1 1 d . . .
C29 C 0.30290(10) 0.46834(16) 0.35029(7) 0.0333(5) Uani 1 1 d . . .
H29A H 0.2798 0.4946 0.3669 0.040 Uiso 1 1 calc R . .
C30 C 0.35503(11) 0.51041(19) 0.34610(9) 0.0450(7) Uani 1 1 d . . .
H30A H 0.3667 0.5644 0.3597 0.054 Uiso 1 1 calc R . .
C31 C 0.38985(11) 0.4746(2) 0.32247(9) 0.0481(8) Uani 1 1 d . . .
H31A H 0.4257 0.5029 0.3199 0.058 Uiso 1 1 calc R . .
C32 C 0.37181(10) 0.39664(19) 0.30252(8) 0.0411(7) Uani 1 1 d . . .
H32A H 0.3952 0.3715 0.2859 0.049 Uiso 1 1 calc R . .
C33 C 0.31928(9) 0.35483(17) 0.30676(7) 0.0305(5) Uani 1 1 d . . .
H33A H 0.3077 0.3015 0.2927 0.037 Uiso 1 1 calc R . .
C34 C 0.20645(8) 0.31754(14) 0.37480(6) 0.0208(4) Uani 1 1 d . . .
C35 C 0.24070(9) 0.34217(15) 0.40800(6) 0.0241(4) Uani 1 1 d . . .
H35A H 0.2744 0.3782 0.4071 0.029 Uiso 1 1 calc R . .
C36 C 0.22710(10) 0.31584(15) 0.44220(6) 0.0266(4) Uani 1 1 d . . .
H36A H 0.2516 0.3342 0.4639 0.032 Uiso 1 1 calc R . .
C37 C 0.17838(10) 0.26333(15) 0.44504(6) 0.0260(4) Uani 1 1 d . . .
H37A H 0.1689 0.2464 0.4684 0.031 Uiso 1 1 calc R . .
C38 C 0.14364(9) 0.23596(15) 0.41283(6) 0.0244(4) Uani 1 1 d . . .
H38A H 0.1103 0.1991 0.4140 0.029 Uiso 1 1 calc R . .
C39 C 0.15787(9) 0.26276(15) 0.37895(6) 0.0235(4) Uani 1 1 d . . .
H39A H 0.1335 0.2431 0.3574 0.028 Uiso 1 1 calc R . .
C40 C 0.20378(8) 0.25863(14) 0.30654(5) 0.0208(4) Uani 1 1 d . . .
C41 C 0.23821(9) 0.17883(15) 0.31310(6) 0.0247(4) Uani 1 1 d . . .
H41A H 0.2685 0.1784 0.3334 0.030 Uiso 1 1 calc R . .
C42 C 0.22957(10) 0.10074(15) 0.29103(6) 0.0269(4) Uani 1 1 d . . .
H42A H 0.2546 0.0493 0.2959 0.032 Uiso 1 1 calc R . .
C43 C 0.18431(10) 0.09795(15) 0.26191(6) 0.0262(4) Uani 1 1 d . . .
H43A H 0.1783 0.0450 0.2467 0.031 Uiso 1 1 calc R . .
C44 C 0.14826(9) 0.17350(16) 0.25544(6) 0.0256(4) Uani 1 1 d . . .
H44A H 0.1164 0.1718 0.2362 0.031 Uiso 1 1 calc R . .
C45 C 0.15860(9) 0.25247(15) 0.27710(5) 0.0223(4) Uani 1 1 d . . .
H45A H 0.1339 0.3041 0.2716 0.027 Uiso 1 1 calc R . .
C46 C 0.17342(8) 0.43444(14) 0.31845(6) 0.0215(4) Uani 1 1 d . . .
C47 C 0.12241(10) 0.45680(16) 0.33238(6) 0.0279(4) Uani 1 1 d . . .
H47A H 0.1109 0.4197 0.3513 0.033 Uiso 1 1 calc R . .
C48 C 0.08772(11) 0.53155(18) 0.31950(7) 0.0341(5) Uani 1 1 d . . .
H48A H 0.0533 0.5441 0.3296 0.041 Uiso 1 1 calc R . .
C49 C 0.10332(10) 0.58738(17) 0.29207(7) 0.0317(5) Uani 1 1 d . . .
H49A H 0.0802 0.6388 0.2834 0.038 Uiso 1 1 calc R . .
C50 C 0.15340(10) 0.56691(18) 0.27743(7) 0.0343(5) Uani 1 1 d . . .
H50A H 0.1648 0.6045 0.2586 0.041 Uiso 1 1 calc R . .
C51 C 0.18675(10) 0.49189(18) 0.29023(6) 0.0310(5) Uani 1 1 d . . .
H51A H 0.2204 0.4786 0.2793 0.037 Uiso 1 1 calc R . .
C52 C 0.40848(8) 0.39428(14) 0.12312(6) 0.0210(4) Uani 1 1 d . . .
C53 C 0.38583(8) 0.48122(14) 0.12953(6) 0.0207(4) Uani 1 1 d . . .
H53A H 0.3692 0.5168 0.1090 0.025 Uiso 1 1 calc R . .
C54 C 0.38674(8) 0.51755(15) 0.16475(6) 0.0240(4) Uani 1 1 d . . .
H54A H 0.3700 0.5760 0.1678 0.029 Uiso 1 1 calc R . .
C55 C 0.41204(9) 0.46851(16) 0.19525(6) 0.0274(4) Uani 1 1 d . . .
H55A H 0.4125 0.4927 0.2193 0.033 Uiso 1 1 calc R . .
C56 C 0.43661(9) 0.38352(17) 0.19006(6) 0.0288(4) Uani 1 1 d . . .
H56A H 0.4552 0.3499 0.2106 0.035 Uiso 1 1 calc R . .
C57 C 0.43411(9) 0.34760(16) 0.15490(6) 0.0264(4) Uani 1 1 d . . .
H57A H 0.4505 0.2887 0.1521 0.032 Uiso 1 1 calc R . .
C58 C 0.47020(8) 0.31147(14) 0.07600(6) 0.0204(4) Uani 1 1 d . . .
C59 C 0.52132(9) 0.35201(15) 0.09371(6) 0.0255(4) Uani 1 1 d . . .
H59A H 0.5184 0.3976 0.1119 0.031 Uiso 1 1 calc R . .
C60 C 0.57623(9) 0.32838(15) 0.08584(7) 0.0298(5) Uani 1 1 d . . .
H60A H 0.6097 0.3581 0.0983 0.036 Uiso 1 1 calc R . .
C61 C 0.58179(9) 0.26137(16) 0.05980(7) 0.0301(5) Uani 1 1 d . . .
H61A H 0.6190 0.2443 0.0544 0.036 Uiso 1 1 calc R . .
C62 C 0.53237(10) 0.21967(16) 0.04185(6) 0.0286(5) Uani 1 1 d . . .
H62A H 0.5357 0.1737 0.0239 0.034 Uiso 1 1 calc R . .
C63 C 0.47763(9) 0.24448(15) 0.04976(6) 0.0235(4) Uani 1 1 d . . .
H63A H 0.4444 0.2150 0.0369 0.028 Uiso 1 1 calc R . .
C64 C 0.35861(8) 0.26209(14) 0.07759(6) 0.0221(4) Uani 1 1 d . . .
C65 C 0.34528(9) 0.20891(15) 0.10715(7) 0.0273(4) Uani 1 1 d . . .
H65A H 0.3634 0.2238 0.1312 0.033 Uiso 1 1 calc R . .
C66 C 0.30666(10) 0.13531(16) 0.10278(7) 0.0320(5) Uani 1 1 d . . .
H66A H 0.2996 0.1008 0.1236 0.038 Uiso 1 1 calc R . .
C67 C 0.27872(10) 0.11226(16) 0.06844(7) 0.0333(5) Uani 1 1 d . . .
H67A H 0.2517 0.0630 0.0655 0.040 Uiso 1 1 calc R . .
C68 C 0.29066(10) 0.16224(16) 0.03818(7) 0.0323(5) Uani 1 1 d . . .
H68A H 0.2719 0.1471 0.0142 0.039 Uiso 1 1 calc R . .
C69 C 0.33019(9) 0.23450(15) 0.04304(7) 0.0273(4) Uani 1 1 d . . .
H69A H 0.3383 0.2668 0.0219 0.033 Uiso 1 1 calc R . .
C70 C 0.38692(8) 0.42764(14) 0.05066(5) 0.0198(4) Uani 1 1 d . . .
C71 C 0.32934(9) 0.44913(14) 0.03668(6) 0.0234(4) Uani 1 1 d . . .
H71A H 0.2991 0.4165 0.0458 0.028 Uiso 1 1 calc R . .
C72 C 0.31467(9) 0.51645(15) 0.00998(6) 0.0262(4) Uani 1 1 d . . .
H72A H 0.2751 0.5272 0.0006 0.031 Uiso 1 1 calc R . .
C73 C 0.35771(9) 0.56791(15) -0.00293(6) 0.0260(4) Uani 1 1 d . . .
H73A H 0.3479 0.6138 -0.0212 0.031 Uiso 1 1 calc R . .
C74 C 0.41505(9) 0.55141(14) 0.01114(6) 0.0245(4) Uani 1 1 d . . .
H74A H 0.4449 0.5875 0.0033 0.029 Uiso 1 1 calc R . .
C75 C 0.42888(9) 0.48176(14) 0.03690(6) 0.0223(4) Uani 1 1 d . . .
H75A H 0.4686 0.4703 0.0456 0.027 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'
B B 0.0013 0.0007 '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'
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
N10 Fe1 N8 95.30(7) . . ?
N10 Fe1 N5 174.50(7) . . ?
N8 Fe1 N5 79.89(6) . . ?
N10 Fe1 N4 94.43(7) . . ?
N8 Fe1 N4 96.78(7) . . ?
N5 Fe1 N4 83.57(7) . . ?
N10 Fe1 N1 88.87(6) . . ?
N8 Fe1 N1 174.83(7) . . ?
N5 Fe1 N1 95.79(6) . . ?
N4 Fe1 N1 79.80(6) . . ?
N10 Fe1 N9 81.84(7) . . ?
N8 Fe1 N9 90.50(7) . . ?
N5 Fe1 N9 100.75(7) . . ?
N4 Fe1 N9 172.11(6) . . ?
N1 Fe1 N9 93.13(6) . . ?
C4 N1 C1 117.38(15) . . ?
C4 N1 Fe1 115.35(13) . . ?
C1 N1 Fe1 126.17(13) . . ?
C4 N2 C3 120.59(17) . . ?
C4 N2 H2A 119.7 . . ?
C3 N2 H2A 119.7 . . ?
C5 N3 C6 118.66(17) . . ?
C5 N3 H3A 120.7 . . ?
C6 N3 H3A 120.7 . . ?
C5 N4 C8 117.74(17) . . ?
C5 N4 Fe1 115.30(13) . . ?
C8 N4 Fe1 125.78(13) . . ?
C12 N5 C9 118.09(16) . . ?
C12 N5 Fe1 114.63(13) . . ?
C9 N5 Fe1 125.27(12) . . ?
C12 N6 C11 120.27(17) . . ?
C12 N6 H6A 119.9 . . ?
C11 N6 H6A 119.9 . . ?
C13 N7 C14 120.38(17) . . ?
C13 N7 H7A 119.8 . . ?
C14 N7 H7A 119.8 . . ?
C13 N8 C16 117.63(16) . . ?
C13 N8 Fe1 116.03(13) . . ?
C16 N8 Fe1 125.94(12) . . ?
C21 N9 C17 117.16(17) . . ?
C21 N9 Fe1 112.79(13) . . ?
C17 N9 Fe1 129.83(14) . . ?
C22 N10 C26 117.75(18) . . ?
C22 N10 Fe1 115.82(13) . . ?
C26 N10 Fe1 126.42(15) . . ?
C40 B1 C34 107.08(17) . . ?
C40 B1 C28 110.50(17) . . ?
C34 B1 C28 114.17(16) . . ?
C40 B1 C46 110.58(16) . . ?
C34 B1 C46 109.87(16) . . ?
C28 B1 C46 104.67(16) . . ?
C52 B2 C70 109.51(17) . . ?
C52 B2 C58 109.63(16) . . ?
C70 B2 C58 106.42(16) . . ?
C52 B2 C64 110.18(16) . . ?
C70 B2 C64 111.14(17) . . ?
C58 B2 C64 109.89(16) . . ?
N1 C1 C2 112.43(17) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 110.68(17) . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2B C2 H2C 108.1 . . ?
N2 C3 C2 108.16(16) . . ?
N2 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
N2 C3 H3C 110.1 . . ?
C2 C3 H3C 110.1 . . ?
H3B C3 H3C 108.4 . . ?
N1 C4 N2 126.92(18) . . ?
N1 C4 C5 113.65(16) . . ?
N2 C4 C5 119.42(17) . . ?
N4 C5 N3 127.05(18) . . ?
N4 C5 C4 113.87(17) . . ?
N3 C5 C4 119.07(17) . . ?
N3 C6 C7 109.2(2) . . ?
N3 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N3 C6 H6C 109.8 . . ?
C7 C6 H6C 109.8 . . ?
H6B C6 H6C 108.3 . . ?
C6 C7 C8 111.2(2) . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7C 109.4 . . ?
C8 C7 H7C 109.4 . . ?
H7B C7 H7C 108.0 . . ?
N4 C8 C7 112.70(18) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N5 C9 C10 112.30(16) . . ?
N5 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N5 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.13(18) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N6 C11 C10 108.45(18) . . ?
N6 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N6 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 N6 126.50(18) . . ?
N5 C12 C13 114.06(17) . . ?
N6 C12 C13 119.44(17) . . ?
N8 C13 N7 126.43(18) . . ?
N8 C13 C12 113.47(16) . . ?
N7 C13 C12 120.08(17) . . ?
N7 C14 C15 108.96(18) . . ?
N7 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N7 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 110.5(2) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N8 C16 C15 112.80(17) . . ?
N8 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N8 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N9 C17 C18 121.88(19) . . ?
N9 C17 C27A 122.8(2) . . ?
C18 C17 C27A 115.2(2) . . ?
N9 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
N9 C21 C20 123.08(18) . . ?
N9 C21 C22 114.58(17) . . ?
C20 C21 C22 122.32(18) . . ?
N10 C22 C23 122.78(19) . . ?
N10 C22 C21 113.81(16) . . ?
C23 C22 C21 123.36(19) . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
N10 C26 C25 121.9(2) . . ?
N10 C26 C27B 129.5(7) . . ?
C25 C26 C27B 104.8(7) . . ?
N10 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C17 C27A H27A 109.5 . . ?
C17 C27A H27B 109.5 . . ?
C17 C27A H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C33 C28 C29 115.0(2) . . ?
C33 C28 B1 124.1(2) . . ?
C29 C28 B1 120.4(2) . . ?
C30 C29 C28 122.6(3) . . ?
C30 C29 H29A 118.7 . . ?
C28 C29 H29A 118.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 118.9(2) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 122.7(3) . . ?
C32 C33 H33A 118.7 . . ?
C28 C33 H33A 118.7 . . ?
C35 C34 C39 114.53(19) . . ?
C35 C34 B1 126.30(18) . . ?
C39 C34 B1 119.15(17) . . ?
C36 C35 C34 122.6(2) . . ?
C36 C35 H35A 118.7 . . ?
C34 C35 H35A 118.7 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C36 C37 C38 118.5(2) . . ?
C36 C37 H37A 120.8 . . ?
C38 C37 H37A 120.8 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C34 123.64(19) . . ?
C38 C39 H39A 118.2 . . ?
C34 C39 H39A 118.2 . . ?
C45 C40 C41 115.15(19) . . ?
C45 C40 B1 124.87(19) . . ?
C41 C40 B1 119.97(17) . . ?
C42 C41 C40 122.7(2) . . ?
C42 C41 H41A 118.7 . . ?
C40 C41 H41A 118.7 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C40 122.8(2) . . ?
C44 C45 H45A 118.6 . . ?
C40 C45 H45A 118.6 . . ?
C47 C46 C51 115.0(2) . . ?
C47 C46 B1 125.01(19) . . ?
C51 C46 B1 119.99(18) . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 H47A 118.7 . . ?
C46 C47 H47A 118.7 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C50 118.7(2) . . ?
C48 C49 H49A 120.6 . . ?
C50 C49 H49A 120.6 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 123.3(2) . . ?
C50 C51 H51A 118.3 . . ?
C46 C51 H51A 118.3 . . ?
C53 C52 C57 114.88(19) . . ?
C53 C52 B2 123.53(18) . . ?
C57 C52 B2 121.59(18) . . ?
C54 C53 C52 122.77(19) . . ?
C54 C53 H53A 118.6 . . ?
C52 C53 H53A 118.6 . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 C56 118.9(2) . . ?
C54 C55 H55A 120.5 . . ?
C56 C55 H55A 120.5 . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C52 123.1(2) . . ?
C56 C57 H57A 118.4 . . ?
C52 C57 H57A 118.4 . . ?
C63 C58 C59 115.56(18) . . ?
C63 C58 B2 121.84(18) . . ?
C59 C58 B2 122.24(18) . . ?
C60 C59 C58 122.9(2) . . ?
C60 C59 H59A 118.5 . . ?
C58 C59 H59A 118.5 . . ?
C61 C60 C59 119.8(2) . . ?
C61 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
C62 C61 C60 118.97(19) . . ?
C62 C61 H61A 120.5 . . ?
C60 C61 H61A 120.5 . . ?
C61 C62 C63 120.7(2) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C62 C63 C58 122.1(2) . . ?
C62 C63 H63A 119.0 . . ?
C58 C63 H63A 119.0 . . ?
C69 C64 C65 114.5(2) . . ?
C69 C64 B2 121.78(18) . . ?
C65 C64 B2 123.7(2) . . ?
C66 C65 C64 123.0(2) . . ?
C66 C65 H65A 118.5 . . ?
C64 C65 H65A 118.5 . . ?
C67 C66 C65 120.4(2) . . ?
C67 C66 H66A 119.8 . . ?
C65 C66 H66A 119.8 . . ?
C66 C67 C68 118.9(2) . . ?
C66 C67 H67A 120.6 . . ?
C68 C67 H67A 120.6 . . ?
C67 C68 C69 119.8(2) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C68 C69 C64 123.3(2) . . ?
C68 C69 H69A 118.3 . . ?
C64 C69 H69A 118.3 . . ?
C71 C70 C75 114.97(18) . . ?
C71 C70 B2 123.52(17) . . ?
C75 C70 B2 121.46(17) . . ?
C72 C71 C70 122.68(19) . . ?
C72 C71 H71A 118.7 . . ?
C70 C71 H71A 118.7 . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C74 C73 C72 119.0(2) . . ?
C74 C73 H73A 120.5 . . ?
C72 C73 H73A 120.5 . . ?
C73 C74 C75 119.82(19) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C74 C75 C70 123.20(19) . . ?
C74 C75 H75A 118.4 . . ?
C70 C75 H75A 118.4 . . ?
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
Fe1 N10 1.9461(16) . ?
Fe1 N8 1.9769(15) . ?
Fe1 N5 1.9889(16) . ?
Fe1 N4 1.9912(17) . ?
Fe1 N1 1.9979(15) . ?
Fe1 N9 2.0007(17) . ?
N1 C4 1.302(2) . ?
N1 C1 1.467(2) . ?
N2 C4 1.346(2) . ?
N2 C3 1.455(3) . ?
N2 H2A 0.8800 . ?
N3 C5 1.351(3) . ?
N3 C6 1.465(3) . ?
N3 H3A 0.8800 . ?
N4 C5 1.301(2) . ?
N4 C8 1.459(3) . ?
N5 C12 1.301(2) . ?
N5 C9 1.464(3) . ?
N6 C12 1.348(2) . ?
N6 C11 1.458(3) . ?
N6 H6A 0.8800 . ?
N7 C13 1.348(2) . ?
N7 C14 1.464(3) . ?
N7 H7A 0.8800 . ?
N8 C13 1.301(2) . ?
N8 C16 1.464(2) . ?
N9 C21 1.361(2) . ?
N9 C17 1.361(3) . ?
N10 C22 1.351(3) . ?
N10 C26 1.354(3) . ?
B1 C40 1.638(3) . ?
B1 C34 1.649(3) . ?
B1 C28 1.650(3) . ?
B1 C46 1.656(3) . ?
B2 C52 1.639(3) . ?
B2 C70 1.645(3) . ?
B2 C58 1.653(3) . ?
B2 C64 1.655(3) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.511(3) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C4 C5 1.488(3) . ?
C6 C7 1.467(4) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C7 C8 1.526(3) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.482(3) . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.387(3) . ?
C17 C27A 1.476(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.470(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.389(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25A 0.9500 . ?
C26 C27B 1.486(16) . ?
C26 H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C33 1.399(3) . ?
C28 C29 1.410(3) . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.374(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.396(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.405(3) . ?
C34 C39 1.411(3) . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.393(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.400(3) . ?
C40 C41 1.413(3) . ?
C41 C42 1.394(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.391(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.399(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.399(3) . ?
C46 C51 1.402(3) . ?
C47 C48 1.397(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.383(3) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.404(3) . ?
C52 C57 1.408(3) . ?
C53 C54 1.395(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(3) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.400(3) . ?
C58 C59 1.403(3) . ?
C59 C60 1.395(3) . ?
C59 H59A 0.9500 . ?
C60 C61 1.386(3) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(3) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.404(3) . ?
C64 C65 1.405(3) . ?
C65 C66 1.394(3) . ?
C65 H65A 0.9500 . ?
C66 C67 1.376(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.390(3) . ?
C67 H67A 0.9500 . ?
C68 C69 1.393(3) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 C71 1.402(3) . ?
C70 C75 1.405(3) . ?
C71 C72 1.394(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.389(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.383(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(3) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
