#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:32:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179115 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307764.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_4307764
loop_
_publ_author_name
'Zhi-Guo Gu'
'Wei Liu'
'Qiao-Fang Yang'
'Xin-Hui Zhou'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
Cyano-Bridged FeIII2CuII3 and FeIII4NiII4 Complexes: Syntheses, Structures,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3236
_journal_page_last               3244
_journal_paper_doi               10.1021/ic062267q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C44 H60 B Fe N12 O'
_chemical_formula_weight         839.70
_chemical_name_systematic
; 
 ? 
;
_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                95.431(5)
_cell_angle_beta                 109.997(4)
_cell_angle_gamma                106.291(4)
_cell_formula_units_Z            2
_cell_length_a                   12.003(3)
_cell_length_b                   13.907(3)
_cell_length_c                   16.065(4)
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.4
_cell_volume                     2364.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12658
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                6112
_reflns_number_total             9035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062267qsi20061128_102604.cif
_cod_data_source_block           p-1
_cod_database_code               4307764
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
B1 B 0.2295(3) -0.0221(2) 0.7516(2) 0.0386(7) Uani 1 1 d . . .
H1 H 0.2160 -0.0948 0.7318 0.046 Uiso 1 1 d R . .
C1 C 0.3096(3) 0.2738(2) 0.9342(2) 0.0457(7) Uani 1 1 d . . .
C2 C 0.1500(3) 0.2750(2) 0.7719(2) 0.0457(7) Uani 1 1 d . . .
C3 C 0.3935(3) 0.3204(2) 0.8048(2) 0.0531(8) Uani 1 1 d . . .
C4 C 0.2023(3) 0.1640(2) 0.61141(19) 0.0426(7) Uani 1 1 d . . .
H4 H 0.2053 0.2303 0.6048 0.051 Uiso 1 1 calc R . .
C5 C 0.1708(3) 0.0821(2) 0.5403(2) 0.0458(7) Uani 1 1 d . . .
C6 C 0.1345(3) 0.0667(3) 0.4461(2) 0.0524(8) Uani 1 1 d . . .
H6 H 0.1292 0.1206 0.4165 0.063 Uiso 1 1 calc R . .
C7 C 0.1074(3) -0.0287(3) 0.3994(2) 0.0507(8) Uani 1 1 d . . .
H7 H 0.0829 -0.0398 0.3368 0.061 Uiso 1 1 calc R . .
C8 C 0.1147(3) -0.1103(3) 0.4418(2) 0.0577(9) Uani 1 1 d . . .
H8 H 0.0951 -0.1746 0.4068 0.069 Uiso 1 1 calc R . .
C9 C 0.1499(3) -0.0988(3) 0.5331(2) 0.0550(8) Uani 1 1 d . . .
H9 H 0.1546 -0.1536 0.5616 0.066 Uiso 1 1 calc R . .
C10 C 0.1785(2) -0.0008(2) 0.58196(18) 0.0419(7) Uani 1 1 d . . .
C11 C 0.5121(3) 0.1671(3) 0.91712(19) 0.0467(7) Uani 1 1 d . . .
H11 H 0.5576 0.2343 0.9491 0.056 Uiso 1 1 calc R . .
C12 C 0.5561(3) 0.0851(3) 0.92565(19) 0.0467(7) Uani 1 1 d . . .
C13 C 0.6692(3) 0.0716(3) 0.9807(2) 0.0466(7) Uani 1 1 d . . .
H13 H 0.7365 0.1262 1.0222 0.056 Uiso 1 1 calc R . .
C14 C 0.6744(3) -0.0241(3) 0.9701(2) 0.0564(8) Uani 1 1 d . . .
H14 H 0.7474 -0.0351 1.0054 0.068 Uiso 1 1 calc R . .
C15 C 0.5762(4) -0.1062(3) 0.9091(3) 0.0691(10) Uani 1 1 d . . .
H15 H 0.5850 -0.1706 0.9048 0.083 Uiso 1 1 calc R . .
C16 C 0.4687(4) -0.0962(3) 0.8558(2) 0.0586(9) Uani 1 1 d . . .
H16 H 0.4031 -0.1519 0.8145 0.070 Uiso 1 1 calc R . .
C17 C 0.4594(3) 0.0018(2) 0.86502(19) 0.0429(7) Uani 1 1 d . . .
C18 C 0.0561(2) 0.0834(2) 0.85832(18) 0.0411(6) Uani 1 1 d . . .
H18 H 0.0412 0.1395 0.8830 0.049 Uiso 1 1 calc R . .
C19 C -0.0098(3) -0.0184(2) 0.8513(2) 0.0452(7) Uani 1 1 d . . .
C20 C -0.1088(3) -0.0700(3) 0.8760(2) 0.0601(9) Uani 1 1 d . . .
H20 H -0.1457 -0.0332 0.9031 0.072 Uiso 1 1 calc R . .
C21 C -0.1483(4) -0.1705(3) 0.8603(3) 0.0705(11) Uani 1 1 d . . .
H21 H -0.2134 -0.2048 0.8768 0.085 Uiso 1 1 calc R . .
C22 C -0.0939(4) -0.2272(3) 0.8187(2) 0.0657(10) Uani 1 1 d . . .
H22 H -0.1252 -0.2983 0.8077 0.079 Uiso 1 1 calc R . .
C23 C 0.0028(3) -0.1817(2) 0.7941(2) 0.0588(9) Uani 1 1 d . . .
H23 H 0.0395 -0.2196 0.7678 0.071 Uiso 1 1 calc R . .
C24 C 0.0438(3) -0.0743(2) 0.81064(19) 0.0395(6) Uani 1 1 d . . .
C25 C 0.0239(4) 0.4074(3) 0.3885(3) 0.0780(11) Uani 1 1 d . . .
H25A H 0.0088 0.3666 0.3316 0.117 Uiso 1 1 calc R . .
H25B H -0.0526 0.3914 0.3991 0.117 Uiso 1 1 calc R . .
H25C H 0.0870 0.3930 0.4363 0.117 Uiso 1 1 calc R . .
C26 C 0.0671(4) 0.5156(3) 0.3860(3) 0.0668(10) Uani 1 1 d . . .
H26A H 0.0990 0.5553 0.4473 0.080 Uiso 1 1 calc R . .
H26B H -0.0049 0.5330 0.3502 0.080 Uiso 1 1 calc R . .
C27 C 0.1685(4) 0.5486(3) 0.3478(3) 0.0710(10) Uani 1 1 d . . .
H27A H 0.2382 0.5257 0.3787 0.085 Uiso 1 1 calc R . .
H27B H 0.1346 0.5171 0.2839 0.085 Uiso 1 1 calc R . .
C28 C 0.2139(3) 0.6614(3) 0.3598(2) 0.0585(9) Uani 1 1 d . . .
H28A H 0.2440 0.6913 0.4238 0.070 Uiso 1 1 calc R . .
H28B H 0.1429 0.6826 0.3285 0.070 Uiso 1 1 calc R . .
C29 C 0.6554(4) 0.6732(3) 0.6017(3) 0.0707(10) Uani 1 1 d . . .
H29A H 0.6862 0.7458 0.6253 0.106 Uiso 1 1 calc R . .
H29B H 0.7243 0.6472 0.6189 0.106 Uiso 1 1 calc R . .
H29C H 0.5951 0.6402 0.6256 0.106 Uiso 1 1 calc R . .
C30 C 0.5950(4) 0.6525(3) 0.5018(3) 0.0693(10) Uani 1 1 d . . .
H30A H 0.5611 0.5789 0.4793 0.083 Uiso 1 1 calc R . .
H30B H 0.6593 0.6797 0.4784 0.083 Uiso 1 1 calc R . .
C31 C 0.4927(4) 0.6955(3) 0.4646(3) 0.0783(12) Uani 1 1 d . . .
H31A H 0.4308 0.6715 0.4908 0.094 Uiso 1 1 calc R . .
H31B H 0.5277 0.7695 0.4842 0.094 Uiso 1 1 calc R . .
C32 C 0.4287(4) 0.6703(3) 0.3669(2) 0.0618(9) Uani 1 1 d . . .
H32A H 0.4000 0.5963 0.3473 0.074 Uiso 1 1 calc R . .
H32B H 0.4900 0.6987 0.3413 0.074 Uiso 1 1 calc R . .
C33 C 0.0131(4) 0.6745(3) 0.0129(3) 0.0842(12) Uani 1 1 d . . .
H33A H -0.0550 0.6541 0.0331 0.126 Uiso 1 1 calc R . .
H33B H -0.0131 0.6379 -0.0480 0.126 Uiso 1 1 calc R . .
H33C H 0.0366 0.7468 0.0146 0.126 Uiso 1 1 calc R . .
C34 C 0.1190(4) 0.6516(3) 0.0713(3) 0.0768(11) Uani 1 1 d . . .
H34A H 0.1874 0.6732 0.0507 0.092 Uiso 1 1 calc R . .
H34B H 0.0958 0.5780 0.0660 0.092 Uiso 1 1 calc R . .
C35 C 0.1636(4) 0.7007(3) 0.1667(2) 0.0658(9) Uani 1 1 d . . .
H35A H 0.0950 0.6816 0.1874 0.079 Uiso 1 1 calc R . .
H35B H 0.1916 0.7746 0.1732 0.079 Uiso 1 1 calc R . .
C36 C 0.2706(4) 0.6694(3) 0.2244(2) 0.0635(10) Uani 1 1 d . . .
H36A H 0.3407 0.6944 0.2060 0.076 Uiso 1 1 calc R . .
H36B H 0.2442 0.5951 0.2109 0.076 Uiso 1 1 calc R . .
C37 C 0.3823(4) 1.0360(3) 0.3132(3) 0.0719(10) Uani 1 1 d . . .
H37A H 0.3462 1.0092 0.2490 0.108 Uiso 1 1 calc R . .
H37B H 0.4128 1.1095 0.3249 0.108 Uiso 1 1 calc R . .
H37C H 0.3194 1.0136 0.3379 0.108 Uiso 1 1 calc R . .
C38 C 0.4881(4) 0.9985(3) 0.3563(3) 0.0763(11) Uani 1 1 d . . .
H38A H 0.5136 1.0153 0.4215 0.092 Uiso 1 1 calc R . .
H38B H 0.5590 1.0345 0.3421 0.092 Uiso 1 1 calc R . .
C39 C 0.4577(3) 0.8848(3) 0.3268(3) 0.0601(9) Uani 1 1 d . . .
H39A H 0.4314 0.8676 0.2615 0.072 Uiso 1 1 calc R . .
H39B H 0.5332 0.8676 0.3539 0.072 Uiso 1 1 calc R . .
C40 C 0.3559(3) 0.8212(3) 0.3528(2) 0.0596(9) Uani 1 1 d . . .
H40A H 0.2816 0.8402 0.3261 0.072 Uiso 1 1 calc R . .
H40B H 0.3831 0.8400 0.4181 0.072 Uiso 1 1 calc R . .
C41 C 0.3241(4) 0.7017(3) 0.6145(3) 0.0872(14) Uani 1 1 d . . .
H41B H 0.2569 0.6672 0.5571 0.105 Uiso 1 1 calc R . .
H41C H 0.3993 0.7346 0.6052 0.105 Uiso 1 1 calc R . .
H41A H 0.3017 0.7522 0.6441 0.105 Uiso 1 1 calc R . .
C42 C 0.3448(4) 0.6304(3) 0.6686(3) 0.0744(11) Uani 1 1 d . . .
C43 C 0.6844(4) 0.4670(3) 0.0632(3) 0.0700(10) Uani 1 1 d . . .
H43A H 0.7369 0.5359 0.0943 0.105 Uiso 1 1 calc R . .
H43B H 0.6035 0.4539 0.0669 0.105 Uiso 1 1 calc R . .
H43C H 0.6743 0.4581 0.0008 0.105 Uiso 1 1 calc R . .
C44 C 0.7395(3) 0.3994(3) 0.1029(3) 0.0613(9) Uani 1 1 d . . .
Fe1 Fe 0.27110(4) 0.20612(3) 0.81371(3) 0.03532(11) Uani 1 1 d . . .
N1 N 0.2266(2) 0.13406(17) 0.68817(15) 0.0380(5) Uani 1 1 d . . .
N2 N 0.2123(2) 0.03245(17) 0.67255(14) 0.0368(5) Uani 1 1 d . . .
N3 N 0.3951(2) 0.13503(18) 0.85625(16) 0.0405(5) Uani 1 1 d . . .
N4 N 0.3621(2) 0.03258(17) 0.82212(16) 0.0400(5) Uani 1 1 d . . .
N5 N 0.1433(2) 0.08842(17) 0.82446(15) 0.0368(5) Uani 1 1 d . . .
N6 N 0.1352(2) -0.00889(16) 0.79425(15) 0.0370(5) Uani 1 1 d . . .
N7 N 0.3320(3) 0.3122(2) 1.00653(19) 0.0605(7) Uani 1 1 d . . .
N8 N 0.0788(3) 0.3148(2) 0.7462(2) 0.0655(8) Uani 1 1 d . . .
N9 N 0.4678(3) 0.3877(2) 0.7972(2) 0.0657(8) Uani 1 1 d . . .
N10 N 0.3179(3) 0.7059(2) 0.32636(18) 0.0532(7) Uani 1 1 d . . .
N11 N 0.3664(3) 0.5806(3) 0.7208(2) 0.0759(9) Uani 1 1 d . . .
N12 N 0.7834(3) 0.3439(3) 0.1359(2) 0.0722(9) Uani 1 1 d . . .
O1 O 0.6874(2) 0.56313(19) 0.83826(17) 0.0759(8) Uani 1 1 d . . .
H1B H 0.7322 0.5947 0.8928 0.091 Uiso 1 1 d R . .
H1A H 0.6463 0.5018 0.8366 0.091 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
N4 B1 N2 107.6(2) . . ?
N4 B1 N6 108.0(2) . . ?
N2 B1 N6 107.6(2) . . ?
N4 B1 H1 111.0 . . ?
N2 B1 H1 111.4 . . ?
N6 B1 H1 111.0 . . ?
N7 C1 Fe1 178.5(3) . . ?
N8 C2 Fe1 179.1(3) . . ?
N9 C3 Fe1 177.9(3) . . ?
N1 C4 C5 110.4(3) . . ?
N1 C4 H4 124.8 . . ?
C5 C4 H4 124.8 . . ?
C10 C5 C6 119.0(3) . . ?
C10 C5 C4 104.5(3) . . ?
C6 C5 C4 136.5(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 116.6(3) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
N2 C10 C9 129.5(3) . . ?
N2 C10 C5 108.0(2) . . ?
C9 C10 C5 122.4(3) . . ?
N3 C11 C12 109.3(3) . . ?
N3 C11 H11 125.3 . . ?
C12 C11 H11 125.3 . . ?
C17 C12 C11 105.7(3) . . ?
C17 C12 C13 119.3(3) . . ?
C11 C12 C13 135.0(3) . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
C13 C14 C15 122.8(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117.0(4) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
N4 C17 C12 108.6(3) . . ?
N4 C17 C16 129.3(3) . . ?
C12 C17 C16 122.1(3) . . ?
N5 C18 C19 109.5(3) . . ?
N5 C18 H18 125.2 . . ?
C19 C18 H18 125.2 . . ?
C24 C19 C18 105.2(2) . . ?
C24 C19 C20 119.6(3) . . ?
C18 C19 C20 135.3(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 116.0(3) . . ?
C22 C23 H23 122.0 . . ?
C24 C23 H23 122.0 . . ?
N6 C24 C19 108.4(2) . . ?
N6 C24 C23 129.9(3) . . ?
C19 C24 C23 121.7(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 116.2(3) . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 110.1(3) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 N10 116.0(3) . . ?
C27 C28 H28A 108.3 . . ?
N10 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N10 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 115.8(4) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 115.7(4) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 N10 117.6(3) . . ?
C31 C32 H32A 107.9 . . ?
N10 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
N10 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C35 114.0(4) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 111.0(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 N10 116.9(2) . . ?
C35 C36 H36A 108.1 . . ?
N10 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
N10 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 C39 114.2(3) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 113.2(3) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 N10 117.5(3) . . ?
C39 C40 H40A 107.9 . . ?
N10 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
N10 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
N11 C42 C41 172.6(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C44 C43 179.1(4) . . ?
C3 Fe1 C1 88.81(14) . . ?
C3 Fe1 C2 88.15(14) . . ?
C1 Fe1 C2 87.81(13) . . ?
C3 Fe1 N5 179.12(12) . . ?
C1 Fe1 N5 90.39(11) . . ?
C2 Fe1 N5 91.46(12) . . ?
C3 Fe1 N3 91.92(13) . . ?
C1 Fe1 N3 92.38(11) . . ?
C2 Fe1 N3 179.80(13) . . ?
N5 Fe1 N3 88.47(9) . . ?
C3 Fe1 N1 92.44(12) . . ?
C1 Fe1 N1 178.56(12) . . ?
C2 Fe1 N1 91.50(11) . . ?
N5 Fe1 N1 88.36(10) . . ?
N3 Fe1 N1 88.31(10) . . ?
C4 N1 N2 108.9(2) . . ?
C4 N1 Fe1 132.4(2) . . ?
N2 N1 Fe1 118.64(16) . . ?
N1 N2 C10 108.2(2) . . ?
N1 N2 B1 119.0(2) . . ?
C10 N2 B1 132.8(2) . . ?
C11 N3 N4 108.2(2) . . ?
C11 N3 Fe1 132.1(2) . . ?
N4 N3 Fe1 119.69(16) . . ?
C17 N4 N3 108.1(2) . . ?
C17 N4 B1 134.0(2) . . ?
N3 N4 B1 117.8(2) . . ?
C18 N5 N6 108.0(2) . . ?
C18 N5 Fe1 131.70(19) . . ?
N6 N5 Fe1 120.32(16) . . ?
C24 N6 N5 108.9(2) . . ?
C24 N6 B1 133.8(2) . . ?
N5 N6 B1 117.2(2) . . ?
C32 N10 C40 111.0(3) . . ?
C32 N10 C36 106.0(2) . . ?
C40 N10 C36 111.5(3) . . ?
C32 N10 C28 111.7(3) . . ?
C40 N10 C28 106.4(2) . . ?
C36 N10 C28 110.2(3) . . ?
H1B O1 H1A 110.2 . . ?
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
B1 N4 1.522(4) . ?
B1 N2 1.525(4) . ?
B1 N6 1.552(4) . ?
B1 H1 0.9800 . ?
C1 N7 1.138(4) . ?
C1 Fe1 1.910(3) . ?
C2 N8 1.129(4) . ?
C2 Fe1 1.928(3) . ?
C3 N9 1.146(4) . ?
C3 Fe1 1.893(3) . ?
C4 N1 1.303(3) . ?
C4 C5 1.401(4) . ?
C4 H4 0.9300 . ?
C5 C10 1.396(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.353(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.364(3) . ?
C11 N3 1.325(3) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.377(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.347(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.336(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.345(3) . ?
C18 N5 1.324(3) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C24 1.385(4) . ?
C19 C20 1.408(4) . ?
C20 C21 1.312(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(4) . ?
C23 H23 0.9300 . ?
C24 N6 1.336(3) . ?
C25 C26 1.456(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.479(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N10 1.523(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.477(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.484(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.449(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N10 1.509(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.437(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.462(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.508(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N10 1.520(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.484(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.508(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.503(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N10 1.513(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.398(6) . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41A 0.9600 . ?
C42 N11 1.146(5) . ?
C43 C44 1.379(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N12 1.127(4) . ?
Fe1 N5 1.972(2) . ?
Fe1 N3 1.979(2) . ?
Fe1 N1 1.984(2) . ?
N1 N2 1.362(3) . ?
N3 N4 1.369(3) . ?
N5 N6 1.358(3) . ?
O1 H1B 0.8500 . ?
O1 H1A 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B N7 0.85 2.43 3.014(4) 126.5 2_667
O1 H1A N9 0.85 2.12 2.869(4) 147.3 .
