#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304619.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_4304619
loop_
_publ_author_name
'Remle Çelenligil-Çetin'
'Patrina Paraskevopoulou'
'Rupam Dinda'
'Richard J. Staples'
'Ekkehard Sinn'
'Nigam P. Rath'
'Pericles Stavropoulos'
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Iron Trisamidoamine
Complexes That Undergo Both Metal- and Ligand-Centered Oxidative
Transformations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1165
_journal_page_last               1172
_journal_paper_doi               10.1021/ic702154z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H80 Fe N5 O1.5 P'
_chemical_formula_weight         1174.27
_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                 98.580(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.579(2)
_cell_length_b                   24.040(5)
_cell_length_c                   28.361(6)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.34
_cell_volume                     7132(3)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_sigmaI/netI    0.2260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                4574
_reflns_number_total             12570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702154z-file002.cif
_cod_data_source_block           ps108t
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C76 H80 Fe N5 O1.50 P'
_cod_database_code               4304619
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07217(8) 0.64995(4) 0.82814(3) 0.0410(3) Uani 1 1 d . . .
O1 O 0.0499(4) 0.65803(18) 0.89376(15) 0.0555(13) Uani 1 1 d . . .
H1A H 0.1150 0.6713 0.9089 0.083 Uiso 1 1 calc R . .
N1 N 0.0781(4) 0.6367(2) 0.74829(17) 0.0346(13) Uani 1 1 d . . .
N2 N 0.2572(5) 0.6368(2) 0.82724(19) 0.0443(14) Uani 1 1 d . . .
N3 N 0.0288(4) 0.7256(2) 0.80091(19) 0.0377(13) Uani 1 1 d . . .
N4 N -0.0488(4) 0.5873(2) 0.80958(19) 0.0376(13) Uani 1 1 d . . .
C1 C -0.1006(6) 0.5799(2) 0.7629(2) 0.0343(16) Uani 1 1 d . . .
C2 C -0.0404(6) 0.6073(2) 0.7292(2) 0.0355(16) Uani 1 1 d . . .
C3 C -0.0899(6) 0.6062(3) 0.6813(2) 0.0432(17) Uani 1 1 d . . .
H3A H -0.0491 0.6258 0.6596 0.052 Uiso 1 1 calc R . .
C4 C -0.2001(6) 0.5760(3) 0.6650(3) 0.0482(19) Uani 1 1 d . . .
H4A H -0.2348 0.5754 0.6328 0.058 Uiso 1 1 calc R . .
C5 C -0.2561(6) 0.5468(3) 0.6990(3) 0.0466(18) Uani 1 1 d . . .
H5A H -0.3286 0.5256 0.6888 0.056 Uiso 1 1 calc R . .
C6 C -0.2100(6) 0.5479(3) 0.7459(3) 0.0401(17) Uani 1 1 d . . .
H6A H -0.2504 0.5276 0.7672 0.048 Uiso 1 1 calc R . .
C7 C 0.0919(5) 0.6929(3) 0.7287(2) 0.0379(16) Uani 1 1 d . . .
C8 C 0.1322(6) 0.7012(3) 0.6845(2) 0.0424(17) Uani 1 1 d . . .
H8A H 0.1544 0.6708 0.6672 0.051 Uiso 1 1 calc R . .
C9 C 0.1393(6) 0.7541(3) 0.6663(3) 0.0493(19) Uani 1 1 d . . .
H9A H 0.1678 0.7600 0.6372 0.059 Uiso 1 1 calc R . .
C10 C 0.1023(6) 0.7984(3) 0.6929(3) 0.053(2) Uani 1 1 d . . .
H10A H 0.1024 0.8344 0.6807 0.063 Uiso 1 1 calc R . .
C11 C 0.0658(6) 0.7898(3) 0.7368(3) 0.0474(18) Uani 1 1 d . . .
H11A H 0.0423 0.8203 0.7537 0.057 Uiso 1 1 calc R . .
C12 C 0.0627(6) 0.7371(3) 0.7569(2) 0.0381(16) Uani 1 1 d . . .
C13 C 0.0182(6) 0.7709(3) 0.8327(2) 0.0433(17) Uani 1 1 d . . .
C14 C -0.0926(6) 0.7781(3) 0.8537(2) 0.0491(19) Uani 1 1 d . . .
H14A H -0.1601 0.7532 0.8466 0.059 Uiso 1 1 calc R . .
C15 C -0.1023(7) 0.8210(3) 0.8842(2) 0.057(2) Uani 1 1 d . . .
H15A H -0.1764 0.8243 0.8980 0.068 Uiso 1 1 calc R . .
C16 C -0.0042(8) 0.8606(3) 0.8958(2) 0.058(2) Uani 1 1 d . . .
C17 C 0.1069(7) 0.8523(3) 0.8769(3) 0.062(2) Uani 1 1 d . . .
H17A H 0.1754 0.8765 0.8851 0.075 Uiso 1 1 calc R . .
C18 C 0.1181(7) 0.8085(3) 0.8459(3) 0.056(2) Uani 1 1 d . . .
H18A H 0.1941 0.8040 0.8335 0.068 Uiso 1 1 calc R . .
C19 C -0.0182(9) 0.9093(4) 0.9295(3) 0.081(3) Uani 1 1 d . . .
C20 C -0.002(2) 0.8922(5) 0.9796(4) 0.281(12) Uani 1 1 d . . .
H20A H -0.0136 0.9238 0.9992 0.421 Uiso 1 1 calc R . .
H20B H 0.0818 0.8771 0.9887 0.421 Uiso 1 1 calc R . .
H20C H -0.0649 0.8644 0.9837 0.421 Uiso 1 1 calc R . .
C21 C 0.088(2) 0.9488(7) 0.9315(9) 0.366(19) Uani 1 1 d . . .
H21A H 0.0755 0.9789 0.9525 0.548 Uiso 1 1 calc R . .
H21B H 0.0920 0.9631 0.9002 0.548 Uiso 1 1 calc R . .
H21C H 0.1670 0.9302 0.9432 0.548 Uiso 1 1 calc R . .
C22 C -0.1297(19) 0.9401(7) 0.9167(7) 0.339(16) Uani 1 1 d . . .
H22A H -0.1319 0.9702 0.9389 0.508 Uiso 1 1 calc R . .
H22B H -0.2026 0.9165 0.9174 0.508 Uiso 1 1 calc R . .
H22C H -0.1312 0.9548 0.8852 0.508 Uiso 1 1 calc R . .
C23 C 0.1944(6) 0.6023(3) 0.7477(2) 0.0393(17) Uani 1 1 d . . .
C24 C 0.2129(6) 0.5693(3) 0.7101(3) 0.0482(18) Uani 1 1 d . . .
H24A H 0.1476 0.5642 0.6847 0.058 Uiso 1 1 calc R . .
C25 C 0.3333(8) 0.5427(3) 0.7105(3) 0.060(2) Uani 1 1 d . . .
H25A H 0.3481 0.5208 0.6848 0.073 Uiso 1 1 calc R . .
C26 C 0.4275(7) 0.5496(3) 0.7490(3) 0.059(2) Uani 1 1 d . . .
H26A H 0.5066 0.5327 0.7490 0.071 Uiso 1 1 calc R . .
C27 C 0.4066(6) 0.5806(3) 0.7867(3) 0.0490(19) Uani 1 1 d . . .
H27A H 0.4723 0.5843 0.8123 0.059 Uiso 1 1 calc R . .
C28 C 0.2878(6) 0.6079(3) 0.7891(3) 0.0406(17) Uani 1 1 d . . .
C29 C 0.3581(6) 0.6521(3) 0.8639(2) 0.0472(18) Uani 1 1 d . . .
C30 C 0.4614(7) 0.6845(3) 0.8554(3) 0.053(2) Uani 1 1 d . . .
H30A H 0.4679 0.6950 0.8243 0.064 Uiso 1 1 calc R . .
C31 C 0.5546(7) 0.7015(3) 0.8919(3) 0.056(2) Uani 1 1 d . . .
H31A H 0.6232 0.7223 0.8845 0.068 Uiso 1 1 calc R . .
C32 C 0.5493(7) 0.6890(3) 0.9378(3) 0.058(2) Uani 1 1 d . . .
C33 C 0.4460(7) 0.6567(4) 0.9464(3) 0.079(3) Uani 1 1 d . . .
H33A H 0.4402 0.6465 0.9776 0.095 Uiso 1 1 calc R . .
C34 C 0.3512(7) 0.6391(4) 0.9102(3) 0.071(2) Uani 1 1 d . . .
H34A H 0.2826 0.6184 0.9177 0.086 Uiso 1 1 calc R . .
C35 C 0.6524(8) 0.7105(4) 0.9774(3) 0.075(3) Uani 1 1 d . . .
C36 C 0.7819(8) 0.6890(5) 0.9707(4) 0.140(5) Uani 1 1 d . . .
H36A H 0.7996 0.6992 0.9396 0.209 Uiso 1 1 calc R . .
H36B H 0.7833 0.6492 0.9737 0.209 Uiso 1 1 calc R . .
H36C H 0.8457 0.7048 0.9946 0.209 Uiso 1 1 calc R . .
C37 C 0.6603(10) 0.7730(4) 0.9749(3) 0.121(4) Uani 1 1 d . . .
H37A H 0.6810 0.7838 0.9444 0.182 Uiso 1 1 calc R . .
H37B H 0.7254 0.7861 0.9997 0.182 Uiso 1 1 calc R . .
H37C H 0.5794 0.7888 0.9792 0.182 Uiso 1 1 calc R . .
C38 C 0.6238(8) 0.6964(4) 1.0273(3) 0.103(3) Uani 1 1 d . . .
H38A H 0.6899 0.7113 1.0507 0.154 Uiso 1 1 calc R . .
H38B H 0.6204 0.6567 1.0308 0.154 Uiso 1 1 calc R . .
H38C H 0.5430 0.7122 1.0316 0.154 Uiso 1 1 calc R . .
C39 C -0.1069(6) 0.5600(3) 0.8450(2) 0.0392(16) Uani 1 1 d . . .
C40 C -0.0424(6) 0.5171(3) 0.8718(2) 0.0477(19) Uani 1 1 d . . .
H40A H 0.0371 0.5057 0.8652 0.057 Uiso 1 1 calc R . .
C41 C -0.0939(8) 0.4914(3) 0.9078(3) 0.062(2) Uani 1 1 d . . .
H41A H -0.0486 0.4625 0.9243 0.074 Uiso 1 1 calc R . .
C42 C -0.2112(8) 0.5067(3) 0.9206(3) 0.058(2) Uani 1 1 d . . .
C43 C -0.2749(7) 0.5495(4) 0.8947(3) 0.067(2) Uani 1 1 d . . .
H43A H -0.3530 0.5613 0.9024 0.081 Uiso 1 1 calc R . .
C44 C -0.2251(6) 0.5757(3) 0.8570(3) 0.057(2) Uani 1 1 d . . .
H44A H -0.2716 0.6039 0.8399 0.068 Uiso 1 1 calc R . .
C45 C -0.2622(9) 0.4784(5) 0.9629(3) 0.091(3) Uani 1 1 d . . .
C46 C -0.3984(10) 0.4637(6) 0.9489(4) 0.171(6) Uani 1 1 d . . .
H46A H -0.4303 0.4467 0.9754 0.256 Uiso 1 1 calc R . .
H46B H -0.4066 0.4381 0.9226 0.256 Uiso 1 1 calc R . .
H46C H -0.4467 0.4967 0.9396 0.256 Uiso 1 1 calc R . .
C47 C -0.1847(14) 0.4294(6) 0.9825(5) 0.211(8) Uani 1 1 d . . .
H47A H -0.2204 0.4141 1.0089 0.317 Uiso 1 1 calc R . .
H47B H -0.0982 0.4409 0.9931 0.317 Uiso 1 1 calc R . .
H47C H -0.1856 0.4016 0.9581 0.317 Uiso 1 1 calc R . .
C48 C -0.2569(14) 0.5180(6) 1.0020(4) 0.206(8) Uani 1 1 d . . .
H48A H -0.2884 0.5007 1.0284 0.309 Uiso 1 1 calc R . .
H48B H -0.3086 0.5498 0.9917 0.309 Uiso 1 1 calc R . .
H48C H -0.1700 0.5296 1.0116 0.309 Uiso 1 1 calc R . .
P1 P 0.05102(16) 0.63482(7) 0.24647(6) 0.0401(5) Uani 1 1 d . . .
C49 C 0.1999(6) 0.6045(2) 0.2368(3) 0.0414(17) Uani 1 1 d . . .
C50 C 0.2243(6) 0.5920(3) 0.1929(3) 0.0477(19) Uani 1 1 d . . .
H50A H 0.1592 0.5945 0.1670 0.057 Uiso 1 1 calc R . .
C51 C 0.3447(8) 0.5757(3) 0.1857(3) 0.058(2) Uani 1 1 d . . .
H51A H 0.3604 0.5672 0.1551 0.069 Uiso 1 1 calc R . .
C52 C 0.4405(7) 0.5719(3) 0.2231(3) 0.059(2) Uani 1 1 d . . .
H52A H 0.5220 0.5616 0.2178 0.070 Uiso 1 1 calc R . .
C53 C 0.4184(7) 0.5833(3) 0.2693(3) 0.058(2) Uani 1 1 d . . .
H53A H 0.4840 0.5802 0.2949 0.070 Uiso 1 1 calc R . .
C54 C 0.2958(6) 0.5994(3) 0.2764(3) 0.0454(18) Uani 1 1 d . . .
H54A H 0.2780 0.6067 0.3069 0.054 Uiso 1 1 calc R . .
C55 C 0.0657(6) 0.7083(3) 0.2398(2) 0.0418(17) Uani 1 1 d . . .
C56 C -0.0410(6) 0.7423(3) 0.2277(2) 0.0487(19) Uani 1 1 d . . .
H56A H -0.1219 0.7262 0.2224 0.058 Uiso 1 1 calc R . .
C57 C -0.0294(6) 0.7988(3) 0.2234(2) 0.0493(19) Uani 1 1 d . . .
H57A H -0.1016 0.8208 0.2152 0.059 Uiso 1 1 calc R . .
C58 C 0.0899(7) 0.8226(3) 0.2314(2) 0.053(2) Uani 1 1 d . . .
H58A H 0.0985 0.8608 0.2285 0.063 Uiso 1 1 calc R . .
C59 C 0.1980(7) 0.7897(3) 0.2439(3) 0.056(2) Uani 1 1 d . . .
H59A H 0.2786 0.8060 0.2498 0.068 Uiso 1 1 calc R . .
C60 C 0.1852(6) 0.7327(3) 0.2475(2) 0.0509(19) Uani 1 1 d . . .
H60A H 0.2575 0.7107 0.2551 0.061 Uiso 1 1 calc R . .
C61 C 0.0190(6) 0.6187(3) 0.3046(2) 0.0427(17) Uani 1 1 d . . .
C62 C -0.0198(6) 0.6589(3) 0.3331(3) 0.0520(19) Uani 1 1 d . . .
H62A H -0.0295 0.6953 0.3218 0.062 Uiso 1 1 calc R . .
C63 C -0.0451(7) 0.6469(4) 0.3785(3) 0.069(2) Uani 1 1 d . . .
H63A H -0.0694 0.6751 0.3978 0.083 Uiso 1 1 calc R . .
C64 C -0.0339(8) 0.5931(4) 0.3948(3) 0.077(3) Uani 1 1 d . . .
H64A H -0.0526 0.5844 0.4249 0.092 Uiso 1 1 calc R . .
C65 C 0.0057(7) 0.5514(4) 0.3658(3) 0.072(2) Uani 1 1 d . . .
H65A H 0.0143 0.5150 0.3770 0.086 Uiso 1 1 calc R . .
C66 C 0.0325(6) 0.5641(3) 0.3202(3) 0.055(2) Uani 1 1 d . . .
H66A H 0.0588 0.5365 0.3008 0.066 Uiso 1 1 calc R . .
C67 C -0.0739(6) 0.6090(3) 0.2028(2) 0.0388(17) Uani 1 1 d . . .
C68 C -0.1496(6) 0.5653(3) 0.2131(3) 0.0486(18) Uani 1 1 d . . .
H68A H -0.1395 0.5506 0.2438 0.058 Uiso 1 1 calc R . .
C69 C -0.2402(7) 0.5434(3) 0.1781(3) 0.062(2) Uani 1 1 d . . .
H69A H -0.2911 0.5138 0.1851 0.075 Uiso 1 1 calc R . .
C70 C -0.2552(7) 0.5652(4) 0.1331(4) 0.070(3) Uani 1 1 d . . .
H70A H -0.3164 0.5502 0.1096 0.083 Uiso 1 1 calc R . .
C71 C -0.1804(7) 0.6095(3) 0.1217(3) 0.066(2) Uani 1 1 d . . .
H71A H -0.1909 0.6243 0.0910 0.079 Uiso 1 1 calc R . .
C72 C -0.0894(6) 0.6310(3) 0.1577(3) 0.054(2) Uani 1 1 d . . .
H72A H -0.0385 0.6607 0.1511 0.065 Uiso 1 1 calc R . .
N1S N 0.6000(19) 0.7873(8) 0.5957(7) 0.133(7) Uiso 0.50 1 d P . .
C1S C 0.7946(14) 0.7447(7) 0.6218(5) 0.069(5) Uiso 0.50 1 d P . .
H1SA H 0.8631 0.7705 0.6309 0.104 Uiso 0.50 1 calc PR . .
H1SB H 0.8145 0.7218 0.5962 0.104 Uiso 0.50 1 calc PR . .
H1SC H 0.7838 0.7217 0.6486 0.104 Uiso 0.50 1 calc PR . .
C2S C 0.6915(19) 0.7715(8) 0.6081(6) 0.081(5) Uiso 0.50 1 d P . .
N2S N 0.3257(13) 0.8110(6) 0.9961(5) 0.088(4) Uiso 0.50 1 d P . .
C3S C 0.1521(11) 0.7434(5) 0.9725(4) 0.041(3) Uiso 0.50 1 d P . .
H3SB H 0.1289 0.7282 1.0013 0.049 Uiso 0.50 1 d PR . .
H3SC H 0.1848 0.7133 0.9557 0.049 Uiso 0.50 1 d PR . .
H3SA H 0.0748 0.7561 0.9534 0.049 Uiso 0.50 1 d PR . .
C4S C 0.2474(14) 0.7785(6) 0.9851(5) 0.056(4) Uiso 0.50 1 d P . .
O3S O 0.7606(18) 0.8920(7) 0.0755(6) 0.161(6) Uiso 0.50 1 d P . .
C5S C 0.958(3) 0.8174(12) 0.0961(10) 0.190(12) Uiso 0.50 1 d PD . .
H5SA H 1.0363 0.8276 0.1156 0.285 Uiso 0.50 1 calc PR . .
H5SB H 0.9740 0.8090 0.0644 0.285 Uiso 0.50 1 calc PR . .
H5SC H 0.9224 0.7853 0.1094 0.285 Uiso 0.50 1 calc PR . .
C6S C 0.880(2) 0.8568(10) 0.0944(8) 0.137(8) Uiso 0.50 1 d PD . .
H6SA H 0.9425 0.8865 0.0952 0.164 Uiso 0.50 1 calc PR . .
H6SB H 0.8652 0.8543 0.1273 0.164 Uiso 0.50 1 calc PR . .
C7S C 0.639(2) 0.9107(11) 0.0598(9) 0.146(9) Uiso 0.50 1 d PD . .
H7SA H 0.6059 0.8740 0.0506 0.175 Uiso 0.50 1 d PR . .
H7SB H 0.6168 0.9153 0.0916 0.175 Uiso 0.50 1 d PR . .
C8S C 0.545(2) 0.9352(11) 0.0397(9) 0.150(9) Uiso 0.50 1 d PD . .
H8SA H 0.4691 0.9172 0.0469 0.225 Uiso 0.50 1 calc PR . .
H8SB H 0.5454 0.9345 0.0059 0.225 Uiso 0.50 1 calc PR . .
H8SC H 0.5466 0.9731 0.0506 0.225 Uiso 0.50 1 calc PR . .
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'
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'
P P 0.1023 0.0942 '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
O1 Fe1 N2 107.0(2) . . ?
O1 Fe1 N4 99.5(2) . . ?
N2 Fe1 N4 118.1(2) . . ?
O1 Fe1 N3 103.2(2) . . ?
N2 Fe1 N3 108.0(2) . . ?
N4 Fe1 N3 118.9(2) . . ?
O1 Fe1 N1 174.20(18) . . ?
N2 Fe1 N1 78.1(2) . . ?
N4 Fe1 N1 75.31(19) . . ?
N3 Fe1 N1 77.51(19) . . ?
Fe1 O1 H1A 109.5 . . ?
C2 N1 C7 115.4(5) . . ?
C2 N1 C23 113.0(5) . . ?
C7 N1 C23 112.2(4) . . ?
C2 N1 Fe1 106.4(3) . . ?
C7 N1 Fe1 105.2(4) . . ?
C23 N1 Fe1 103.4(4) . . ?
C28 N2 C29 118.0(5) . . ?
C28 N2 Fe1 116.2(4) . . ?
C29 N2 Fe1 125.7(4) . . ?
C12 N3 C13 118.4(5) . . ?
C12 N3 Fe1 117.1(4) . . ?
C13 N3 Fe1 118.9(4) . . ?
C1 N4 C39 118.2(5) . . ?
C1 N4 Fe1 120.2(4) . . ?
C39 N4 Fe1 119.5(4) . . ?
N4 C1 C2 116.5(6) . . ?
N4 C1 C6 126.2(6) . . ?
C2 C1 C6 117.3(6) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 N1 123.3(6) . . ?
C1 C2 N1 115.3(6) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 117.0(6) . . ?
C3 C4 H4A 121.5 . . ?
C5 C4 H4A 121.5 . . ?
C6 C5 C4 123.0(6) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C12 C7 C8 122.0(6) . . ?
C12 C7 N1 116.1(6) . . ?
C8 C7 N1 121.9(6) . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 117.8(7) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 122.4(7) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
N3 C12 C11 125.4(6) . . ?
N3 C12 C7 118.6(6) . . ?
C11 C12 C7 116.0(6) . . ?
C18 C13 C14 117.0(6) . . ?
C18 C13 N3 122.2(6) . . ?
C14 C13 N3 120.7(6) . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C17 C16 C15 117.0(7) . . ?
C17 C16 C19 121.3(8) . . ?
C15 C16 C19 121.6(7) . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C13 121.8(7) . . ?
C17 C18 H18A 119.1 . . ?
C13 C18 H18A 119.1 . . ?
C22 C19 C20 111.8(13) . . ?
C22 C19 C21 106.4(13) . . ?
C20 C19 C21 99.7(13) . . ?
C22 C19 C16 113.6(9) . . ?
C20 C19 C16 112.5(8) . . ?
C21 C19 C16 111.9(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.3(6) . . ?
C24 C23 N1 123.2(6) . . ?
C28 C23 N1 114.5(6) . . ?
C23 C24 C25 119.1(7) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 122.7(7) . . ?
C26 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
N2 C28 C23 118.9(6) . . ?
N2 C28 C27 125.8(7) . . ?
C23 C28 C27 115.3(7) . . ?
C34 C29 C30 116.8(7) . . ?
C34 C29 N2 120.2(6) . . ?
C30 C29 N2 122.8(6) . . ?
C31 C30 C29 121.8(7) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C32 C31 C30 122.1(7) . . ?
C32 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
C31 C32 C33 116.2(7) . . ?
C31 C32 C35 120.4(7) . . ?
C33 C32 C35 123.4(7) . . ?
C34 C33 C32 122.7(7) . . ?
C34 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?
C29 C34 C33 120.4(7) . . ?
C29 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C37 106.2(9) . . ?
C36 C35 C38 110.5(8) . . ?
C37 C35 C38 106.5(8) . . ?
C36 C35 C32 110.7(8) . . ?
C37 C35 C32 109.9(7) . . ?
C38 C35 C32 112.7(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 116.7(6) . . ?
C44 C39 N4 123.2(6) . . ?
C40 C39 N4 120.0(5) . . ?
C41 C40 C39 121.4(7) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 122.9(7) . . ?
C40 C41 H41A 118.6 . . ?
C42 C41 H41A 118.6 . . ?
C43 C42 C41 116.1(7) . . ?
C43 C42 C45 122.9(8) . . ?
C41 C42 C45 120.9(8) . . ?
C42 C43 C44 122.0(7) . . ?
C42 C43 H43A 119.0 . . ?
C44 C43 H43A 119.0 . . ?
C39 C44 C43 120.8(7) . . ?
C39 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C48 C45 C46 106.6(10) . . ?
C48 C45 C47 106.0(11) . . ?
C46 C45 C47 111.7(10) . . ?
C48 C45 C42 108.9(8) . . ?
C46 C45 C42 109.6(8) . . ?
C47 C45 C42 113.6(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C61 P1 C67 110.1(3) . . ?
C61 P1 C55 110.2(3) . . ?
C67 P1 C55 109.8(3) . . ?
C61 P1 C49 110.3(3) . . ?
C67 P1 C49 109.2(3) . . ?
C55 P1 C49 107.1(3) . . ?
C50 C49 C54 120.5(6) . . ?
C50 C49 P1 121.9(6) . . ?
C54 C49 P1 117.3(5) . . ?
C49 C50 C51 120.7(7) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C52 C51 C50 120.3(8) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 120.8(7) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C52 C53 C54 118.7(7) . . ?
C52 C53 H53A 120.6 . . ?
C54 C53 H53A 120.6 . . ?
C53 C54 C49 119.0(7) . . ?
C53 C54 H54A 120.5 . . ?
C49 C54 H54A 120.5 . . ?
C60 C55 C56 118.6(6) . . ?
C60 C55 P1 119.8(5) . . ?
C56 C55 P1 121.7(5) . . ?
C57 C56 C55 121.5(6) . . ?
C57 C56 H56A 119.3 . . ?
C55 C56 H56A 119.3 . . ?
C56 C57 C58 119.3(7) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C57 C58 C59 120.4(6) . . ?
C57 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C60 C59 C58 119.7(6) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C59 C60 C55 120.5(6) . . ?
C59 C60 H60A 119.7 . . ?
C55 C60 H60A 119.7 . . ?
C62 C61 C66 120.6(7) . . ?
C62 C61 P1 120.8(5) . . ?
C66 C61 P1 118.6(5) . . ?
C61 C62 C63 121.4(7) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C64 C63 C62 119.4(8) . . ?
C64 C63 H63A 120.3 . . ?
C62 C63 H63A 120.3 . . ?
C63 C64 C65 119.8(8) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 C66 120.4(8) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C61 C66 C65 118.4(7) . . ?
C61 C66 H66A 120.8 . . ?
C65 C66 H66A 120.8 . . ?
C72 C67 C68 120.0(6) . . ?
C72 C67 P1 119.1(5) . . ?
C68 C67 P1 120.8(6) . . ?
C67 C68 C69 120.1(7) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
C70 C69 C68 119.8(7) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C69 C70 C71 121.3(8) . . ?
C69 C70 H70A 119.3 . . ?
C71 C70 H70A 119.3 . . ?
C70 C71 C72 117.8(8) . . ?
C70 C71 H71A 121.1 . . ?
C72 C71 H71A 121.1 . . ?
C67 C72 C71 120.9(7) . . ?
C67 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S C1S 171(2) . . ?
C4S C3S H3SB 107.2 . . ?
C4S C3S H3SC 107.4 . . ?
H3SB C3S H3SC 106.9 . . ?
C4S C3S H3SA 120.1 . . ?
H3SB C3S H3SA 107.3 . . ?
H3SC C3S H3SA 107.3 . . ?
N2S C4S C3S 176.5(16) . . ?
C7S O3S C6S 166(2) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5S C6S O3S 158(3) . . ?
C5S C6S H6SA 96.9 . . ?
O3S C6S H6SA 96.9 . . ?
C5S C6S H6SB 96.9 . . ?
O3S C6S H6SB 96.9 . . ?
H6SA C6S H6SB 103.5 . . ?
C8S C7S O3S 165(3) . . ?
C8S C7S H7SA 94.3 . . ?
O3S C7S H7SA 94.2 . . ?
C8S C7S H7SB 94.8 . . ?
O3S C7S H7SB 94.7 . . ?
H7SA C7S H7SB 103.1 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
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 O1 1.920(4) . ?
Fe1 N2 1.986(5) . ?
Fe1 N4 1.995(5) . ?
Fe1 N3 2.003(5) . ?
Fe1 N1 2.297(5) . ?
O1 H1A 0.8200 . ?
N1 C2 1.471(7) . ?
N1 C7 1.475(7) . ?
N1 C23 1.485(7) . ?
N2 C28 1.366(8) . ?
N2 C29 1.422(8) . ?
N3 C12 1.376(7) . ?
N3 C13 1.429(7) . ?
N4 C1 1.367(7) . ?
N4 C39 1.415(7) . ?
C1 C2 1.391(8) . ?
C1 C6 1.413(8) . ?
C2 C3 1.381(8) . ?
C3 C4 1.391(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.348(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.392(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.378(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.396(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(8) . ?
C11 H11A 0.9300 . ?
C13 C18 1.398(9) . ?
C13 C14 1.401(8) . ?
C14 C15 1.360(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.410(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(9) . ?
C16 C19 1.534(10) . ?
C17 C18 1.390(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C22 1.393(14) . ?
C19 C20 1.465(13) . ?
C19 C21 1.468(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.367(8) . ?
C23 C28 1.421(9) . ?
C24 C25 1.424(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.349(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.429(8) . ?
C27 H27A 0.9300 . ?
C29 C34 1.363(9) . ?
C29 C30 1.393(8) . ?
C30 C31 1.380(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.345(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.391(9) . ?
C32 C35 1.533(10) . ?
C33 C34 1.389(9) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.503(11) . ?
C35 C37 1.507(12) . ?
C35 C38 1.529(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.397(8) . ?
C39 C40 1.398(8) . ?
C40 C41 1.372(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.395(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.379(10) . ?
C42 C45 1.544(10) . ?
C43 C44 1.411(9) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C48 1.456(13) . ?
C45 C46 1.479(12) . ?
C45 C47 1.495(14) . ?
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 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
P1 C61 1.773(7) . ?
P1 C67 1.783(7) . ?
P1 C55 1.785(6) . ?
P1 C49 1.794(7) . ?
C49 C50 1.342(8) . ?
C49 C54 1.402(8) . ?
C50 C51 1.377(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.355(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.392(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.398(8) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C60 1.381(8) . ?
C55 C56 1.394(8) . ?
C56 C57 1.372(9) . ?
C56 H56A 0.9300 . ?
C57 C58 1.373(8) . ?
C57 H57A 0.9300 . ?
C58 C59 1.392(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.381(9) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.363(9) . ?
C61 C66 1.387(9) . ?
C62 C63 1.384(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.373(11) . ?
C63 H63A 0.9300 . ?
C64 C65 1.399(11) . ?
C64 H64A 0.9300 . ?
C65 C66 1.400(9) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C72 1.371(9) . ?
C67 C68 1.378(8) . ?
C68 C69 1.378(9) . ?
C68 H68A 0.9300 . ?
C69 C70 1.367(10) . ?
C69 H69A 0.9300 . ?
C70 C71 1.393(10) . ?
C70 H70A 0.9300 . ?
C71 C72 1.395(9) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
N1S C2S 1.05(2) . ?
C1S C2S 1.28(2) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
N2S C4S 1.147(17) . ?
C3S C4S 1.322(17) . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S H3SA 0.9600 . ?
O3S C7S 1.37(2) . ?
O3S C6S 1.55(2) . ?
C5S C6S 1.25(2) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C7S C8S 1.22(2) . ?
C7S H7SA 0.9701 . ?
C7S H7SB 0.9700 . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 N1 C2 -7(2) . . . . ?
N2 Fe1 N1 C2 144.5(4) . . . . ?
N4 Fe1 N1 C2 21.0(3) . . . . ?
N3 Fe1 N1 C2 -103.7(4) . . . . ?
O1 Fe1 N1 C7 116.4(18) . . . . ?
N2 Fe1 N1 C7 -92.6(4) . . . . ?
N4 Fe1 N1 C7 143.9(4) . . . . ?
N3 Fe1 N1 C7 19.2(3) . . . . ?
O1 Fe1 N1 C23 -125.7(18) . . . . ?
N2 Fe1 N1 C23 25.3(3) . . . . ?
N4 Fe1 N1 C23 -98.3(4) . . . . ?
N3 Fe1 N1 C23 137.0(4) . . . . ?
O1 Fe1 N2 C28 153.6(4) . . . . ?
N4 Fe1 N2 C28 42.6(5) . . . . ?
N3 Fe1 N2 C28 -95.9(5) . . . . ?
N1 Fe1 N2 C28 -23.4(4) . . . . ?
O1 Fe1 N2 C29 -22.7(6) . . . . ?
N4 Fe1 N2 C29 -133.7(5) . . . . ?
N3 Fe1 N2 C29 87.8(5) . . . . ?
N1 Fe1 N2 C29 160.3(5) . . . . ?
O1 Fe1 N3 C12 165.9(4) . . . . ?
N2 Fe1 N3 C12 52.8(5) . . . . ?
N4 Fe1 N3 C12 -85.3(5) . . . . ?
N1 Fe1 N3 C12 -20.0(4) . . . . ?
O1 Fe1 N3 C13 12.6(5) . . . . ?
N2 Fe1 N3 C13 -100.4(5) . . . . ?
N4 Fe1 N3 C13 121.5(4) . . . . ?
N1 Fe1 N3 C13 -173.3(5) . . . . ?
O1 Fe1 N4 C1 156.1(4) . . . . ?
N2 Fe1 N4 C1 -88.8(5) . . . . ?
N3 Fe1 N4 C1 45.2(5) . . . . ?
N1 Fe1 N4 C1 -21.2(4) . . . . ?
O1 Fe1 N4 C39 -7.2(5) . . . . ?
N2 Fe1 N4 C39 108.0(4) . . . . ?
N3 Fe1 N4 C39 -118.1(4) . . . . ?
N1 Fe1 N4 C39 175.5(5) . . . . ?
C39 N4 C1 C2 -179.8(5) . . . . ?
Fe1 N4 C1 C2 16.7(7) . . . . ?
C39 N4 C1 C6 1.3(9) . . . . ?
Fe1 N4 C1 C6 -162.2(5) . . . . ?
N4 C1 C2 C3 -175.1(5) . . . . ?
C6 C1 C2 C3 3.9(8) . . . . ?
N4 C1 C2 N1 5.2(7) . . . . ?
C6 C1 C2 N1 -175.8(5) . . . . ?
C7 N1 C2 C3 44.1(8) . . . . ?
C23 N1 C2 C3 -86.9(7) . . . . ?
Fe1 N1 C2 C3 160.4(5) . . . . ?
C7 N1 C2 C1 -136.2(5) . . . . ?
C23 N1 C2 C1 92.8(6) . . . . ?
Fe1 N1 C2 C1 -20.0(6) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
N1 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C1 0.4(10) . . . . ?
N4 C1 C6 C5 175.8(6) . . . . ?
C2 C1 C6 C5 -3.1(9) . . . . ?
C2 N1 C7 C12 99.9(6) . . . . ?
C23 N1 C7 C12 -128.7(6) . . . . ?
Fe1 N1 C7 C12 -17.0(6) . . . . ?
C2 N1 C7 C8 -80.2(7) . . . . ?
C23 N1 C7 C8 51.1(8) . . . . ?
Fe1 N1 C7 C8 162.9(5) . . . . ?
C12 C7 C8 C9 -2.7(10) . . . . ?
N1 C7 C8 C9 177.4(5) . . . . ?
C7 C8 C9 C10 -1.4(9) . . . . ?
C8 C9 C10 C11 3.0(10) . . . . ?
C9 C10 C11 C12 -0.4(11) . . . . ?
C13 N3 C12 C11 -12.2(9) . . . . ?
Fe1 N3 C12 C11 -165.6(5) . . . . ?
C13 N3 C12 C7 170.5(5) . . . . ?
Fe1 N3 C12 C7 17.1(7) . . . . ?
C10 C11 C12 N3 179.1(6) . . . . ?
C10 C11 C12 C7 -3.5(10) . . . . ?
C8 C7 C12 N3 -177.3(5) . . . . ?
N1 C7 C12 N3 2.5(8) . . . . ?
C8 C7 C12 C11 5.1(9) . . . . ?
N1 C7 C12 C11 -175.0(5) . . . . ?
C12 N3 C13 C18 -54.7(8) . . . . ?
Fe1 N3 C13 C18 98.2(7) . . . . ?
C12 N3 C13 C14 127.9(6) . . . . ?
Fe1 N3 C13 C14 -79.2(7) . . . . ?
C18 C13 C14 C15 2.0(10) . . . . ?
N3 C13 C14 C15 179.5(6) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 C17 -3.8(11) . . . . ?
C14 C15 C16 C19 178.7(7) . . . . ?
C15 C16 C17 C18 3.4(11) . . . . ?
C19 C16 C17 C18 -179.1(7) . . . . ?
C16 C17 C18 C13 -0.4(12) . . . . ?
C14 C13 C18 C17 -2.4(10) . . . . ?
N3 C13 C18 C17 -179.8(7) . . . . ?
C17 C16 C19 C22 130.3(14) . . . . ?
C15 C16 C19 C22 -52.3(16) . . . . ?
C17 C16 C19 C20 -101.5(13) . . . . ?
C15 C16 C19 C20 75.9(14) . . . . ?
C17 C16 C19 C21 9.8(17) . . . . ?
C15 C16 C19 C21 -172.8(14) . . . . ?
C2 N1 C23 C24 42.6(8) . . . . ?
C7 N1 C23 C24 -89.9(7) . . . . ?
Fe1 N1 C23 C24 157.2(5) . . . . ?
C2 N1 C23 C28 -139.4(5) . . . . ?
C7 N1 C23 C28 88.1(6) . . . . ?
Fe1 N1 C23 C28 -24.8(6) . . . . ?
C28 C23 C24 C25 -4.9(9) . . . . ?
N1 C23 C24 C25 172.9(5) . . . . ?
C23 C24 C25 C26 1.6(10) . . . . ?
C24 C25 C26 C27 1.0(11) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C29 N2 C28 C23 -166.9(6) . . . . ?
Fe1 N2 C28 C23 16.5(7) . . . . ?
C29 N2 C28 C27 14.9(9) . . . . ?
Fe1 N2 C28 C27 -161.7(5) . . . . ?
C24 C23 C28 N2 -173.0(6) . . . . ?
N1 C23 C28 N2 9.0(8) . . . . ?
C24 C23 C28 C27 5.4(9) . . . . ?
N1 C23 C28 C27 -172.6(5) . . . . ?
C26 C27 C28 N2 175.5(6) . . . . ?
C26 C27 C28 C23 -2.8(9) . . . . ?
C28 N2 C29 C34 -127.6(7) . . . . ?
Fe1 N2 C29 C34 48.7(9) . . . . ?
C28 N2 C29 C30 58.2(9) . . . . ?
Fe1 N2 C29 C30 -125.6(6) . . . . ?
C34 C29 C30 C31 1.8(11) . . . . ?
N2 C29 C30 C31 176.3(7) . . . . ?
C29 C30 C31 C32 -1.8(12) . . . . ?
C30 C31 C32 C33 1.5(12) . . . . ?
C30 C31 C32 C35 -177.8(7) . . . . ?
C31 C32 C33 C34 -1.5(13) . . . . ?
C35 C32 C33 C34 177.8(8) . . . . ?
C30 C29 C34 C33 -1.7(12) . . . . ?
N2 C29 C34 C33 -176.4(7) . . . . ?
C32 C33 C34 C29 1.7(13) . . . . ?
C31 C32 C35 C36 -60.8(11) . . . . ?
C33 C32 C35 C36 120.0(10) . . . . ?
C31 C32 C35 C37 56.3(11) . . . . ?
C33 C32 C35 C37 -123.0(9) . . . . ?
C31 C32 C35 C38 174.9(8) . . . . ?
C33 C32 C35 C38 -4.3(12) . . . . ?
C1 N4 C39 C44 -71.8(8) . . . . ?
Fe1 N4 C39 C44 91.8(7) . . . . ?
C1 N4 C39 C40 112.2(7) . . . . ?
Fe1 N4 C39 C40 -84.2(7) . . . . ?
C44 C39 C40 C41 0.9(10) . . . . ?
N4 C39 C40 C41 177.2(6) . . . . ?
C39 C40 C41 C42 -1.4(12) . . . . ?
C40 C41 C42 C43 0.6(12) . . . . ?
C40 C41 C42 C45 -177.1(7) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C45 C42 C43 C44 178.4(7) . . . . ?
C40 C39 C44 C43 0.4(10) . . . . ?
N4 C39 C44 C43 -175.7(6) . . . . ?
C42 C43 C44 C39 -1.3(12) . . . . ?
C43 C42 C45 C48 -68.0(12) . . . . ?
C41 C42 C45 C48 109.4(11) . . . . ?
C43 C42 C45 C46 48.3(12) . . . . ?
C41 C42 C45 C46 -134.2(10) . . . . ?
C43 C42 C45 C47 174.1(10) . . . . ?
C41 C42 C45 C47 -8.4(13) . . . . ?
C61 P1 C49 C50 154.5(5) . . . . ?
C67 P1 C49 C50 33.3(6) . . . . ?
C55 P1 C49 C50 -85.5(6) . . . . ?
C61 P1 C49 C54 -31.9(6) . . . . ?
C67 P1 C49 C54 -153.0(5) . . . . ?
C55 P1 C49 C54 88.1(5) . . . . ?
C54 C49 C50 C51 -2.0(10) . . . . ?
P1 C49 C50 C51 171.4(5) . . . . ?
C49 C50 C51 C52 0.0(11) . . . . ?
C50 C51 C52 C53 1.4(11) . . . . ?
C51 C52 C53 C54 -0.8(10) . . . . ?
C52 C53 C54 C49 -1.1(9) . . . . ?
C50 C49 C54 C53 2.5(9) . . . . ?
P1 C49 C54 C53 -171.2(5) . . . . ?
C61 P1 C55 C60 95.1(6) . . . . ?
C67 P1 C55 C60 -143.3(6) . . . . ?
C49 P1 C55 C60 -24.9(7) . . . . ?
C61 P1 C55 C56 -84.0(6) . . . . ?
C67 P1 C55 C56 37.5(6) . . . . ?
C49 P1 C55 C56 156.0(6) . . . . ?
C60 C55 C56 C57 -0.2(10) . . . . ?
P1 C55 C56 C57 178.9(5) . . . . ?
C55 C56 C57 C58 -0.2(11) . . . . ?
C56 C57 C58 C59 -0.2(10) . . . . ?
C57 C58 C59 C60 1.0(11) . . . . ?
C58 C59 C60 C55 -1.4(11) . . . . ?
C56 C55 C60 C59 1.1(10) . . . . ?
P1 C55 C60 C59 -178.1(6) . . . . ?
C67 P1 C61 C62 -106.2(6) . . . . ?
C55 P1 C61 C62 15.1(7) . . . . ?
C49 P1 C61 C62 133.2(6) . . . . ?
C67 P1 C61 C66 72.9(6) . . . . ?
C55 P1 C61 C66 -165.8(5) . . . . ?
C49 P1 C61 C66 -47.7(6) . . . . ?
C66 C61 C62 C63 0.9(11) . . . . ?
P1 C61 C62 C63 -180.0(5) . . . . ?
C61 C62 C63 C64 -1.6(11) . . . . ?
C62 C63 C64 C65 1.5(12) . . . . ?
C63 C64 C65 C66 -0.8(12) . . . . ?
C62 C61 C66 C65 -0.2(10) . . . . ?
P1 C61 C66 C65 -179.3(5) . . . . ?
C64 C65 C66 C61 0.1(11) . . . . ?
C61 P1 C67 C72 159.9(5) . . . . ?
C55 P1 C67 C72 38.3(6) . . . . ?
C49 P1 C67 C72 -78.8(6) . . . . ?
C61 P1 C67 C68 -23.8(6) . . . . ?
C55 P1 C67 C68 -145.4(5) . . . . ?
C49 P1 C67 C68 97.5(6) . . . . ?
C72 C67 C68 C69 0.5(10) . . . . ?
P1 C67 C68 C69 -175.7(5) . . . . ?
C67 C68 C69 C70 -0.2(10) . . . . ?
C68 C69 C70 C71 -0.1(11) . . . . ?
C69 C70 C71 C72 0.1(11) . . . . ?
C68 C67 C72 C71 -0.6(10) . . . . ?
P1 C67 C72 C71 175.8(5) . . . . ?
C70 C71 C72 C67 0.3(10) . . . . ?
C7S O3S C6S C5S 54(12) . . . . ?
C6S O3S C7S C8S -148(9) . . . . ?
