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#$Date: 2024-09-06 03:44:57 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716540.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_7716540
loop_
_publ_author_name
'Harland, Jill B.'
'LaLonde, Ashley B.'
'Thomas, Diamond J.'
'Castella, Daniel G.'
'Kampf, Jeff W.'
'Zeller, Matthias'
'Alp, E. Ercan'
'Hu, Michael Y.'
'Zhao, Jiyong'
'Lehnert, Nicolai'
_publ_section_title
;
 Vibrational properties of heme-nitrosoalkane complexes in comparison with
 those of their HNO analogs, and reactivity studies towards nitric oxide
 and Lewis acids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13906
_journal_page_last               13924
_journal_paper_doi               10.1039/d4dt01632g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C114.44 H106.44 Fe N5.56 O10, 0.952(C6 H14), 0.096(C H2 Cl2)'
_chemical_formula_sum            'C120.25 H119.96 Cl0.19 Fe N5.56 O10'
_chemical_formula_weight         1865.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.275(17)
_cell_angle_beta                 111.806(15)
_cell_angle_gamma                91.44(2)
_cell_formula_units_Z            1
_cell_length_a                   12.688(7)
_cell_length_b                   14.426(7)
_cell_length_c                   16.484(10)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6382
_cell_measurement_theta_min      2.5826
_cell_volume                     2521(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27632
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             989.6
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6633
_reflns_number_total             12279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           FeBiPrNO_0m
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_database_code               7716540
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.01872(14) Uani 1 2 d S . P . .
O5 O 0.4214(2) 0.6401(2) 0.4255(2) 0.0369(8) Uani 0.778(4) 1 d . U P A 1
N3 N 0.4522(5) 0.5586(9) 0.4076(6) 0.0257(13) Uani 0.778(4) 1 d . U P A 1
C55 C 0.4510(4) 0.5048(3) 0.3089(3) 0.0338(9) Uani 0.778(4) 1 d . U P A 1
H55 H 0.476324 0.438058 0.302426 0.041 Uiso 0.778(4) 1 calc R U P A 1
C56 C 0.3292(5) 0.4809(4) 0.2346(4) 0.0535(15) Uani 0.778(4) 1 d . U P A 1
H56A H 0.326792 0.443945 0.169436 0.080 Uiso 0.778(4) 1 calc R U P A 1
H56B H 0.301810 0.545262 0.240752 0.080 Uiso 0.778(4) 1 calc R U P A 1
H56C H 0.279109 0.437904 0.244857 0.080 Uiso 0.778(4) 1 calc R U P A 1
C57 C 0.5403(5) 0.5714(4) 0.3035(4) 0.0504(13) Uani 0.778(4) 1 d . U P A 1
H57A H 0.548002 0.534766 0.242359 0.076 Uiso 0.778(4) 1 calc R U P A 1
H57B H 0.615222 0.586544 0.358169 0.076 Uiso 0.778(4) 1 calc R U P A 1
H57C H 0.515377 0.636022 0.306644 0.076 Uiso 0.778(4) 1 calc R U P A 1
O6 O 0.4547(16) 0.553(3) 0.396(2) 0.033(3) Uani 0.222(4) 1 d D U P A 2
C58 C 0.3388(13) 0.5253(12) 0.3188(10) 0.045(3) Uani 0.222(4) 1 d D U P A 2
H58A H 0.295409 0.580835 0.335505 0.054 Uiso 0.222(4) 1 calc R U P A 2
H58B H 0.295595 0.460968 0.309106 0.054 Uiso 0.222(4) 1 calc R U P A 2
C59 C 0.3535(16) 0.511(2) 0.2280(12) 0.062(4) Uani 0.222(4) 1 d D U P A 2
H59A H 0.328599 0.566094 0.208797 0.074 Uiso 0.222(4) 1 calc R U P A 2
H59B H 0.307855 0.443299 0.173613 0.074 Uiso 0.222(4) 1 calc R U P A 2
C60 C 0.4819(15) 0.5148(16) 0.2554(12) 0.069(4) Uani 0.222(4) 1 d D U P A 2
H60A H 0.509308 0.539842 0.217309 0.083 Uiso 0.222(4) 1 calc R U P A 2
H60B H 0.502789 0.447252 0.248412 0.083 Uiso 0.222(4) 1 calc R U P A 2
C61 C 0.5271(14) 0.5931(11) 0.3614(10) 0.042(3) Uani 0.222(4) 1 d D U P A 2
H61A H 0.610025 0.595345 0.397416 0.051 Uiso 0.222(4) 1 calc R U P A 2
H61B H 0.516514 0.662925 0.367441 0.051 Uiso 0.222(4) 1 calc R U P A 2
O1 O 0.14173(16) 0.28073(15) 0.50210(14) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.05814(18) 0.33783(17) 0.22250(15) 0.0354(5) Uani 1 1 d . . . . .
O3 O 0.37185(19) 0.87454(15) 0.61011(15) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.4317(2) 0.72192(15) 0.82367(15) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.41209(18) 0.35989(15) 0.39776(15) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.35836(18) 0.53160(15) 0.52417(15) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.4544(2) 0.28381(19) 0.34391(19) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.3633(2) 0.1937(2) 0.2770(2) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.369999 0.130983 0.231584 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2671(2) 0.2154(2) 0.2912(2) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.192976 0.171061 0.257337 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2979(2) 0.31856(19) 0.36730(18) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.2217(2) 0.36752(19) 0.40443(18) 0.0194(5) Uani 1 1 d . . . . .
C6 C 0.2514(2) 0.46702(19) 0.47844(18) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.1729(2) 0.5172(2) 0.5172(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.094708 0.488217 0.498393 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2309(2) 0.6131(2) 0.5853(2) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.201421 0.664608 0.623164 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3462(2) 0.62208(19) 0.58942(19) 0.0193(5) Uani 1 1 d . . . . .
C10 C 0.4335(2) 0.70969(19) 0.65129(19) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.1010(2) 0.30737(19) 0.36127(19) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.0642(2) 0.2599(2) 0.4090(2) 0.0234(6) Uani 1 1 d . . . . .
C13 C -0.0424(2) 0.1935(2) 0.3641(2) 0.0303(7) Uani 1 1 d . . . . .
H13 H -0.064495 0.160503 0.396701 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1159(2) 0.1761(2) 0.2707(2) 0.0326(7) Uani 1 1 d . . . . .
H14 H -0.188628 0.130104 0.238898 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0850(2) 0.2247(2) 0.2232(2) 0.0322(7) Uani 1 1 d . . . . .
H15 H -0.136624 0.213329 0.159624 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0222(2) 0.2901(2) 0.2692(2) 0.0253(6) Uani 1 1 d . . . . .
C17 C 0.0940(2) 0.2602(2) 0.5594(2) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.0140(3) 0.3149(2) 0.5847(2) 0.0316(7) Uani 1 1 d . . . . .
H18 H -0.006566 0.368196 0.565302 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0362(3) 0.2921(2) 0.6384(2) 0.0354(7) Uani 1 1 d . . . . .
C20 C -0.0033(3) 0.2134(3) 0.6656(2) 0.0389(8) Uani 1 1 d . . . . .
H20 H -0.036842 0.197040 0.702290 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0769(3) 0.1582(2) 0.6408(2) 0.0364(7) Uani 1 1 d . . . . .
C22 C 0.1264(3) 0.1830(2) 0.5872(2) 0.0332(7) Uani 1 1 d . . . . .
H22 H 0.182151 0.146850 0.569945 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1268(3) 0.3469(3) 0.6619(3) 0.0503(9) Uani 1 1 d . . . . .
H23A H -0.116023 0.415113 0.663225 0.075 Uiso 1 1 calc R U . . .
H23B H -0.119973 0.354674 0.725527 0.075 Uiso 1 1 calc R U . . .
H23C H -0.203745 0.306965 0.612301 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1055(4) 0.0677(3) 0.6640(3) 0.0583(11) Uani 1 1 d . . . . .
H24A H 0.170960 0.045213 0.648830 0.088 Uiso 0.50(4) 1 calc R U P . .
H24B H 0.037963 0.010792 0.625089 0.088 Uiso 0.50(4) 1 calc R U P . .
H24C H 0.126246 0.088570 0.733137 0.088 Uiso 0.50(4) 1 calc R U P . .
H24D H 0.052486 0.051171 0.689207 0.088 Uiso 0.50(4) 1 calc R U P . .
H24E H 0.185483 0.085591 0.712948 0.088 Uiso 0.50(4) 1 calc R U P . .
H24F H 0.097200 0.007813 0.604900 0.088 Uiso 0.50(4) 1 calc R U P . .
C25 C -0.0241(3) 0.3742(2) 0.1658(2) 0.0349(7) Uani 1 1 d . . . . .
C26 C -0.1003(3) 0.4290(2) 0.1977(3) 0.0424(8) Uani 1 1 d . . . . .
H26 H -0.101000 0.438967 0.258013 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1758(3) 0.4693(3) 0.1402(3) 0.0502(10) Uani 1 1 d . . . . .
C28 C -0.1738(3) 0.4513(3) 0.0509(3) 0.0594(11) Uani 1 1 d . . . . .
H28 H -0.225307 0.478402 0.011410 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0989(3) 0.3952(3) 0.0185(3) 0.0553(10) Uani 1 1 d . . . . .
C30 C -0.0228(3) 0.3571(3) 0.0773(2) 0.0414(8) Uani 1 1 d . . . . .
H30 H 0.030210 0.319348 0.056939 0.050 Uiso 1 1 calc R U . . .
C31 C -0.2573(4) 0.5306(3) 0.1748(4) 0.0752(14) Uani 1 1 d . . . . .
H31A H -0.325145 0.526458 0.118714 0.113 Uiso 1 1 calc R U . . .
H31B H -0.217631 0.602753 0.216578 0.113 Uiso 1 1 calc R U . . .
H31C H -0.282320 0.502636 0.211522 0.113 Uiso 1 1 calc R U . . .
C32 C -0.1010(4) 0.3744(4) -0.0796(3) 0.0833(16) Uani 1 1 d . . . . .
H32A H -0.109250 0.300263 -0.117050 0.125 Uiso 1 1 calc R U . . .
H32B H -0.028520 0.411136 -0.070629 0.125 Uiso 1 1 calc R U . . .
H32C H -0.166535 0.398335 -0.114727 0.125 Uiso 1 1 calc R U . . .
C33 C 0.4105(2) 0.80260(19) 0.72070(19) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.3896(2) 0.8885(2) 0.7018(2) 0.0240(6) Uani 1 1 d . . . . .
C35 C 0.3843(2) 0.9802(2) 0.7716(2) 0.0261(6) Uani 1 1 d . . . . .
H35 H 0.371090 1.038119 0.758182 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3986(2) 0.9858(2) 0.8614(2) 0.0272(6) Uani 1 1 d . . . . .
H36 H 0.396909 1.048621 0.909900 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4153(2) 0.9009(2) 0.8812(2) 0.0288(6) Uani 1 1 d . . . . .
H37 H 0.423518 0.904773 0.942192 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4199(2) 0.8102(2) 0.8101(2) 0.0248(6) Uani 1 1 d . . . . .
C39 C 0.3932(3) 0.9599(2) 0.5938(2) 0.0326(7) Uani 1 1 d . . . . .
C40 C 0.3089(3) 0.9670(2) 0.5158(2) 0.0350(7) Uani 1 1 d . . . . .
H40 H 0.237119 0.919027 0.479579 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3290(3) 1.0446(3) 0.4898(3) 0.0438(8) Uani 1 1 d . . . . .
C42 C 0.4330(3) 1.1149(3) 0.5455(3) 0.0461(9) Uani 1 1 d . . . . .
H42 H 0.446990 1.168356 0.528701 0.055 Uiso 1 1 calc R U . . .
C43 C 0.5177(3) 1.1095(3) 0.6254(3) 0.0440(9) Uani 1 1 d . . . . .
C44 C 0.4974(3) 1.0298(2) 0.6491(2) 0.0382(8) Uani 1 1 d . . . . .
H44 H 0.554711 1.023860 0.702694 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2411(4) 1.0499(3) 0.4015(3) 0.0606(11) Uani 1 1 d . . . . .
H45A H 0.268332 1.026895 0.349698 0.091 Uiso 1 1 calc R U . . .
H45B H 0.230365 1.120985 0.417636 0.091 Uiso 1 1 calc R U . . .
H45C H 0.167121 1.005113 0.379540 0.091 Uiso 1 1 calc R U . . .
C46 C 0.6318(4) 1.1857(3) 0.6844(3) 0.0613(12) Uani 1 1 d . . . . .
H46A H 0.645878 1.216753 0.645178 0.092 Uiso 1 1 calc R U . . .
H46B H 0.694447 1.150034 0.703763 0.092 Uiso 1 1 calc R U . . .
H46C H 0.629139 1.239709 0.742420 0.092 Uiso 1 1 calc R U . . .
C47 C 0.5067(3) 0.7338(2) 0.9158(2) 0.0333(7) Uani 1 1 d . . . . .
C48 C 0.4611(3) 0.7185(3) 0.9745(2) 0.0430(8) Uani 1 1 d . . . . .
H48 H 0.379509 0.704550 0.954196 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5357(4) 0.7235(3) 1.0641(3) 0.0517(10) Uani 1 1 d . . . . .
C50 C 0.6532(4) 0.7436(3) 1.0902(3) 0.0569(11) Uani 1 1 d . . . . .
H50 H 0.704509 0.746036 1.150491 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6998(4) 0.7604(4) 1.0320(3) 0.0612(11) Uani 1 1 d . . . . .
C52 C 0.6241(3) 0.7553(3) 0.9437(3) 0.0492(9) Uani 1 1 d . . . . .
H52 H 0.653481 0.766590 0.902435 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4881(5) 0.7069(4) 1.1303(3) 0.0954(19) Uani 1 1 d . . . . .
H53A H 0.459021 0.633139 1.105591 0.143 Uiso 1 1 calc R U . . .
H53B H 0.424792 0.743999 1.132003 0.143 Uiso 1 1 calc R U . . .
H53C H 0.549876 0.732742 1.195910 0.143 Uiso 1 1 calc R U . . .
C54 C 0.8300(5) 0.7844(7) 1.0637(4) 0.132(3) Uani 1 1 d . . . . .
H54A H 0.867043 0.743849 1.097922 0.197 Uiso 1 1 calc R U . . .
H54B H 0.860168 0.857958 1.107067 0.197 Uiso 1 1 calc R U . . .
H54C H 0.846615 0.766887 1.006451 0.197 Uiso 1 1 calc R U . . .
C62 C 0.0386(5) -0.0340(4) 0.0189(4) 0.0952(19) Uani 0.952(3) 1 d . U P B 1
H62A H 0.039397 -0.023568 0.082238 0.114 Uiso 0.952(3) 1 calc R U P B 1
H62B H 0.004221 -0.107251 -0.027009 0.114 Uiso 0.952(3) 1 calc R U P B 1
C63 C 0.1623(5) -0.0109(4) 0.0313(4) 0.0861(17) Uani 0.952(3) 1 d . U P B 1
H63A H 0.196020 0.062985 0.075136 0.103 Uiso 0.952(3) 1 calc R U P B 1
H63B H 0.162173 -0.024459 -0.032504 0.103 Uiso 0.952(3) 1 calc R U P B 1
C64 C 0.2417(6) -0.0790(5) 0.0749(5) 0.110(2) Uani 0.952(3) 1 d . U P B 1
H64A H 0.214592 -0.151652 0.027880 0.165 Uiso 0.952(3) 1 calc R U P B 1
H64B H 0.236707 -0.070462 0.135295 0.165 Uiso 0.952(3) 1 calc R U P B 1
H64C H 0.322311 -0.056394 0.088259 0.165 Uiso 0.952(3) 1 calc R U P B 1
C65 C 0.129(4) -0.052(11) 0.028(6) 0.098(6) Uani 0.048(3) 1 d D U P B 2
H65A H 0.095546 0.010373 0.035568 0.118 Uiso 0.048(3) 1 calc R U P B 2
H65B H 0.075538 -0.109908 -0.033663 0.118 Uiso 0.048(3) 1 calc R U P B 2
Cl1 Cl 0.143(3) -0.082(2) 0.126(2) 0.116(10) Uani 0.048(3) 1 d D U P B 2
Cl2 Cl 0.267(3) -0.032(3) 0.028(2) 0.116(9) Uani 0.048(3) 1 d D U P B 2
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 180.0 . 2_666 ?
N3 Fe1 N1 92.0(3) . . ?
N3 Fe1 N1 88.0(3) 2_666 . ?
N3 Fe1 N1 88.0(3) . 2_666 ?
N3 Fe1 N1 92.0(3) 2_666 2_666 ?
N1 Fe1 N1 180.0 . 2_666 ?
N3 Fe1 N2 91.9(2) . 2_666 ?
N3 Fe1 N2 88.1(2) 2_666 2_666 ?
N1 Fe1 N2 89.93(9) . 2_666 ?
N1 Fe1 N2 90.07(9) 2_666 2_666 ?
N3 Fe1 N2 88.1(2) . . ?
N3 Fe1 N2 91.9(2) 2_666 . ?
N1 Fe1 N2 90.07(9) . . ?
N1 Fe1 N2 89.93(9) 2_666 . ?
N2 Fe1 N2 180.0 2_666 . ?
N1 Fe1 O6 89.3(10) . . ?
N1 Fe1 O6 90.7(10) 2_666 . ?
N2 Fe1 O6 88.1(8) 2_666 . ?
N2 Fe1 O6 91.9(8) . . ?
N3 Fe1 O6 175.3(14) . 2_666 ?
N3 Fe1 O6 4.7(14) 2_666 2_666 ?
N1 Fe1 O6 90.7(10) . 2_666 ?
N1 Fe1 O6 89.3(10) 2_666 2_666 ?
N2 Fe1 O6 91.9(8) 2_666 2_666 ?
N2 Fe1 O6 88.1(8) . 2_666 ?
O5 N3 C55 115.7(8) . . ?
O5 N3 Fe1 122.6(6) . . ?
C55 N3 Fe1 121.6(8) . . ?
N3 C55 C56 108.6(5) . . ?
N3 C55 C57 107.4(5) . . ?
C56 C55 C57 116.4(4) . . ?
N3 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O6 C61 104.0(19) . . ?
C58 O6 Fe1 123.6(16) . . ?
C61 O6 Fe1 129.8(16) . . ?
O6 C58 C59 106.6(15) . . ?
O6 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
O6 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C58 C59 C60 104.6(11) . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C59 C60 C61 98.6(11) . . ?
C59 C60 H60A 112.0 . . ?
C61 C60 H60A 112.0 . . ?
C59 C60 H60B 112.0 . . ?
C61 C60 H60B 112.0 . . ?
H60A C60 H60B 109.7 . . ?
O6 C61 C60 102.1(17) . . ?
O6 C61 H61A 111.4 . . ?
C60 C61 H61A 111.4 . . ?
O6 C61 H61B 111.4 . . ?
C60 C61 H61B 111.4 . . ?
H61A C61 H61B 109.2 . . ?
C12 O1 C17 115.7(2) . . ?
C25 O2 C16 117.4(2) . . ?
C34 O3 C39 119.6(2) . . ?
C38 O4 C47 117.1(2) . . ?
C4 N1 C1 105.8(2) . . ?
C4 N1 Fe1 127.47(17) . . ?
C1 N1 Fe1 126.74(17) . . ?
C6 N2 C9 105.0(2) . . ?
C6 N2 Fe1 127.07(16) . . ?
C9 N2 Fe1 127.92(16) . . ?
N1 C1 C10 126.8(2) . 2_666 ?
N1 C1 C2 109.8(2) . . ?
C10 C1 C2 123.3(2) 2_666 . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.7(2) . . ?
N1 C4 C3 110.3(2) . . ?
C5 C4 C3 124.0(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 C11 119.1(2) . . ?
C4 C5 C11 116.8(2) . . ?
N2 C6 C5 125.5(2) . . ?
N2 C6 C7 110.4(2) . . ?
C5 C6 C7 124.1(2) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 124.8(2) . . ?
N2 C9 C8 110.7(2) . . ?
C10 C9 C8 124.5(2) . . ?
C9 C10 C1 123.8(2) . 2_666 ?
C9 C10 C33 119.8(2) . . ?
C1 C10 C33 116.3(2) 2_666 . ?
C16 C11 C12 116.7(2) . . ?
C16 C11 C5 121.3(2) . . ?
C12 C11 C5 121.9(2) . . ?
O1 C12 C13 121.8(3) . . ?
O1 C12 C11 116.3(2) . . ?
C13 C12 C11 121.9(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 O2 121.0(3) . . ?
C11 C16 O2 116.7(2) . . ?
C22 C17 C18 121.3(3) . . ?
C22 C17 O1 118.5(3) . . ?
C18 C17 O1 120.2(3) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C23 120.7(3) . . ?
C20 C19 C23 121.2(3) . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C24 121.9(3) . . ?
C22 C21 C24 119.3(3) . . ?
C17 C22 C21 119.6(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C21 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C30 C25 C26 121.6(3) . . ?
C30 C25 O2 116.5(3) . . ?
C26 C25 O2 121.8(3) . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C31 119.7(4) . . ?
C28 C27 C31 121.5(4) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 118.7(4) . . ?
C28 C29 C32 120.8(4) . . ?
C30 C29 C32 120.5(4) . . ?
C25 C30 C29 119.9(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.7(2) . . ?
C38 C33 C10 121.0(2) . . ?
C34 C33 C10 121.1(2) . . ?
O3 C34 C35 123.2(3) . . ?
O3 C34 C33 115.5(2) . . ?
C35 C34 C33 121.3(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
O4 C38 C37 121.6(3) . . ?
O4 C38 C33 116.3(2) . . ?
C37 C38 C33 122.1(3) . . ?
C40 C39 C44 121.3(3) . . ?
C40 C39 O3 117.0(3) . . ?
C44 C39 O3 121.5(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C45 120.6(3) . . ?
C40 C41 C45 120.8(4) . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C46 121.2(3) . . ?
C44 C43 C46 119.9(4) . . ?
C39 C44 C43 119.3(3) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 121.5(3) . . ?
C52 C47 O4 119.2(3) . . ?
C48 C47 O4 119.2(3) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C53 121.1(4) . . ?
C48 C49 C53 120.8(4) . . ?
C49 C50 C51 122.6(4) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C52 C51 C50 118.1(4) . . ?
C52 C51 C54 120.5(4) . . ?
C50 C51 C54 121.4(4) . . ?
C47 C52 C51 120.1(4) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C62 C62 113.4(7) . 2 ?
C63 C62 H62A 108.9 . . ?
C62 C62 H62A 108.9 2 . ?
C63 C62 H62B 108.9 . . ?
C62 C62 H62B 108.9 2 . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 112.3(6) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl1 C65 Cl2 109.1(17) . . ?
Cl1 C65 H65A 109.9 . . ?
Cl2 C65 H65A 109.9 . . ?
Cl1 C65 H65B 109.9 . . ?
Cl2 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
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 N3 1.940(10) . ?
Fe1 N3 1.940(10) 2_666 ?
Fe1 N1 1.992(2) . ?
Fe1 N1 1.992(2) 2_666 ?
Fe1 N2 2.007(2) 2_666 ?
Fe1 N2 2.007(2) . ?
Fe1 O6 2.05(3) . ?
Fe1 O6 2.05(3) 2_666 ?
O5 N3 1.207(13) . ?
N3 C55 1.494(10) . ?
C55 C56 1.498(7) . ?
C55 C57 1.517(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O6 C58 1.454(16) . ?
O6 C61 1.455(16) . ?
C58 C59 1.509(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.512(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.524(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O1 C12 1.383(3) . ?
O1 C17 1.409(3) . ?
O2 C25 1.389(4) . ?
O2 C16 1.392(3) . ?
O3 C34 1.371(3) . ?
O3 C39 1.400(4) . ?
O4 C38 1.380(4) . ?
O4 C47 1.398(4) . ?
N1 C4 1.373(3) . ?
N1 C1 1.377(3) . ?
N2 C6 1.378(3) . ?
N2 C9 1.381(3) . ?
C1 C10 1.393(4) 2_666 ?
C1 C2 1.444(4) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.392(3) . ?
C5 C11 1.496(3) . ?
C6 C7 1.439(4) . ?
C7 C8 1.351(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.439(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C33 1.499(3) . ?
C11 C16 1.388(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.380(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(5) . ?
C19 C23 1.493(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 C24 1.516(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C30 1.387(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C27 C31 1.504(5) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 C32 1.514(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.392(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C39 C40 1.377(5) . ?
C39 C44 1.382(5) . ?
C40 C41 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(5) . ?
C41 C45 1.502(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(5) . ?
C43 C46 1.509(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.372(5) . ?
C47 C48 1.377(5) . ?
C48 C49 1.399(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(6) . ?
C49 C53 1.516(6) . ?
C50 C51 1.389(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(5) . ?
C51 C54 1.519(7) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C62 C63 1.516(8) . ?
C62 C62 1.545(11) 2 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.601(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Cl1 1.76(2) . ?
C65 Cl2 1.77(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
