#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:14:04 +0100 (dom 24 de nov de 2019) $
#$Revision: 237763 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/75/7237546.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_7237546
loop_
_publ_author_name
'Weihermüller, Johannes'
'Schlamp, Stephan'
'Milius, Wolfgang'
'Puchtler, Florian'
'Breu, Josef'
'Ramming, Philipp'
'Hüttner, Sven'
'Agarwal, Seema'
'Göbel, Christoph'
'Hund, Markus'
'Papastavrou, Georg'
'Weber, Birgit'
_publ_section_title
;
 Amphiphilic iron(ii) spin crossover coordination polymers: crystal
 structures and phase transition properties
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1151
_journal_paper_doi               10.1039/C8TC05580G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C74 H118 Fe N4 O8'
_chemical_formula_sum            'C74 H118 Fe N4 O8'
_chemical_formula_weight         1247.57
_chemical_name_common            '[Fe12i(C22)(bpea)]n'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_date             31-Aug-2012
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.300(3)
_cell_angle_beta                 90.396(3)
_cell_angle_gamma                104.379(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8292(5)
_cell_length_b                   13.3483(8)
_cell_length_c                   38.144(2)
_cell_measurement_reflns_used    56537
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      3.22
_cell_volume                     4278.2(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    0.8_mm
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56143
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.17
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072
_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     790
_refine_ls_number_reflns         11638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0757
_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)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                6242
_reflns_number_total             11638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc05580g5.cif
_cod_data_source_block           qq004
_cod_original_cell_volume        4278.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7237546
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
C1 C 0.2458(7) 0.6697(3) 0.03487(11) 0.0310(12) Uani 1 1 d .
C2 C 0.0944(6) 0.6481(3) 0.04776(11) 0.0298(12) Uani 1 1 d .
C3 C 0.0670(5) 0.6398(3) 0.08376(12) 0.0307(12) Uani 1 1 d .
H3 H -0.0388 0.6183 0.0899 0.037 Uiso 1 1 calc R
C4 C 0.1341(6) 0.6465(3) 0.14522(11) 0.0283(11) Uani 1 1 d .
C5 C -0.0128(6) 0.6053(3) 0.15573(11) 0.0349(12) Uani 1 1 d .
H5 H -0.1001 0.5871 0.1390 0.042 Uiso 1 1 calc R
C6 C -0.0354(6) 0.5899(3) 0.19075(12) 0.0351(12) Uani 1 1 d .
C7 C 0.0949(6) 0.6173(3) 0.21505(11) 0.0353(12) Uani 1 1 d .
C8 C 0.2381(6) 0.6612(3) 0.20497(12) 0.0367(13) Uani 1 1 d .
H8 H 0.3250 0.6801 0.2218 0.044 Uiso 1 1 calc R
C9 C 0.2615(6) 0.6794(3) 0.17030(12) 0.0285(11) Uani 1 1 d .
C10 C 0.5277(6) 0.7765(3) 0.17701(12) 0.0392(13) Uani 1 1 d .
H10 H 0.5140 0.7873 0.2020 0.047 Uiso 1 1 calc R
C11 C 0.6800(6) 0.8189(3) 0.16607(13) 0.0390(13) Uani 1 1 d .
C12 C 0.7188(6) 0.8011(3) 0.12897(15) 0.0419(14) Uani 1 1 d .
C13 C 0.8045(8) 0.8792(4) 0.19295(16) 0.0583(16) Uani 1 1 d .
C14 C 0.8642(8) 0.9375(5) 0.25504(16) 0.131(3) Uani 1 1 d .
H14A H 0.9513 0.9041 0.2551 0.197 Uiso 1 1 calc R
H14B H 0.8140 0.9373 0.2779 0.197 Uiso 1 1 calc R
H14C H 0.9040 1.0102 0.2516 0.197 Uiso 1 1 calc R
C15 C 0.8841(6) 0.8339(4) 0.11766(13) 0.0569(15) Uani 1 1 d .
H15A H 0.8880 0.8054 0.0922 0.085 Uiso 1 1 calc R
H15B H 0.9531 0.8067 0.1316 0.085 Uiso 1 1 calc R
H15C H 0.9189 0.9109 0.1217 0.085 Uiso 1 1 calc R
C16 C 0.2734(5) 0.6756(4) -0.00411(11) 0.0491(14) Uani 1 1 d .
H16A H 0.3857 0.6884 -0.0079 0.074 Uiso 1 1 calc R
H16B H 0.2347 0.7332 -0.0104 0.074 Uiso 1 1 calc R
H16C H 0.2175 0.6090 -0.0192 0.074 Uiso 1 1 calc R
C17 C -0.0453(6) 0.6292(3) 0.02453(14) 0.0388(13) Uani 1 1 d .
C18 C -0.3237(6) 0.5944(4) 0.02277(12) 0.0631(16) Uani 1 1 d .
H18A H -0.3172 0.6542 0.0107 0.095 Uiso 1 1 calc R
H18B H -0.4078 0.5912 0.0395 0.095 Uiso 1 1 calc R
H18C H -0.3458 0.5290 0.0050 0.095 Uiso 1 1 calc R
C19 C 0.3288(5) 0.4776(3) 0.07776(11) 0.0322(12) Uani 1 1 d .
H19 H 0.2499 0.4903 0.0634 0.039 Uiso 1 1 calc R
C20 C 0.3479(6) 0.3768(3) 0.07373(12) 0.0380(13) Uani 1 1 d .
H20 H 0.2830 0.3226 0.0565 0.046 Uiso 1 1 calc R
C21 C 0.4589(6) 0.3527(3) 0.09407(12) 0.0359(12) Uani 1 1 d .
C22 C 0.5498(6) 0.4368(4) 0.11805(13) 0.0465(14) Uani 1 1 d .
H22 H 0.6296 0.4260 0.1327 0.056 Uiso 1 1 calc R
C23 C 0.5259(5) 0.5355(3) 0.12089(12) 0.0387(13) Uani 1 1 d .
H23 H 0.5903 0.5910 0.1378 0.046 Uiso 1 1 calc R
C24 C 0.4660(6) 0.9116(4) 0.08549(13) 0.0462(14) Uani 1 1 d .
H24 H 0.5329 0.8804 0.0702 0.055 Uiso 1 1 calc R
C25 C 0.4606(6) 1.0120(4) 0.08351(14) 0.0590(16) Uani 1 1 d .
H25 H 0.5225 1.0484 0.0672 0.071 Uiso 1 1 calc R
C26 C 0.3637(6) 1.0607(4) 0.10552(14) 0.0485(14) Uani 1 1 d .
C27 C 0.2802(6) 1.0021(4) 0.12870(13) 0.0472(14) Uani 1 1 d .
H27 H 0.2122 1.0311 0.1443 0.057 Uiso 1 1 calc R
C28 C 0.2944(5) 0.9028(4) 0.12937(12) 0.0388(13) Uani 1 1 d .
H28 H 0.2383 0.8656 0.1462 0.047 Uiso 1 1 calc R
C29 C 0.4819(6) 0.2436(3) 0.09078(13) 0.0475(14) Uani 1 1 d .
H29A H 0.4947 0.2155 0.0655 0.057 Uiso 1 1 calc R
H29B H 0.5788 0.2467 0.1046 0.057 Uiso 1 1 calc R
C30 C 0.3469(7) 1.1713(4) 0.10405(16) 0.0788(19) Uani 1 1 d .
H30A H 0.2529 1.1643 0.0886 0.095 Uiso 1 1 calc R
H30B H 0.3277 1.2048 0.1284 0.095 Uiso 1 1 calc R
C31 C -0.2596(6) 0.6182(4) 0.22116(13) 0.0526(15) Uani 1 1 d .
H31A H -0.2853 0.6657 0.2061 0.063 Uiso 1 1 calc R
H31B H -0.1881 0.6616 0.2414 0.063 Uiso 1 1 calc R
C32 C -0.4053(6) 0.5579(4) 0.23479(13) 0.0507(14) Uani 1 1 d .
H32A H -0.4731 0.5117 0.2144 0.061 Uiso 1 1 calc R
H32B H -0.4633 0.6076 0.2470 0.061 Uiso 1 1 calc R
C33 C -0.3702(6) 0.4916(4) 0.26041(12) 0.0497(14) Uani 1 1 d .
H33A H -0.2974 0.5384 0.2798 0.060 Uiso 1 1 calc R
H33B H -0.3149 0.4412 0.2476 0.060 Uiso 1 1 calc R
C34 C -0.5110(6) 0.4297(4) 0.27728(12) 0.0488(14) Uani 1 1 d .
H34A H -0.5625 0.4794 0.2919 0.059 Uiso 1 1 calc R
H34B H -0.5878 0.3851 0.2582 0.059 Uiso 1 1 calc R
C35 C -0.4633(6) 0.3614(4) 0.30022(12) 0.0491(14) Uani 1 1 d .
H35A H -0.3881 0.4075 0.3193 0.059 Uiso 1 1 calc R
H35B H -0.4065 0.3153 0.2854 0.059 Uiso 1 1 calc R
C36 C -0.5919(5) 0.2923(4) 0.31760(12) 0.0423(13) Uani 1 1 d .
H36A H -0.6646 0.2426 0.2988 0.051 Uiso 1 1 calc R
H36B H -0.6519 0.3370 0.3320 0.051 Uiso 1 1 calc R
C37 C -0.5298(5) 0.2305(4) 0.34145(12) 0.0440(13) Uani 1 1 d .
H37A H -0.4687 0.1869 0.3269 0.053 Uiso 1 1 calc R
H37B H -0.4568 0.2809 0.3601 0.053 Uiso 1 1 calc R
C38 C -0.6525(5) 0.1593(3) 0.35959(11) 0.0395(13) Uani 1 1 d .
H38A H -0.7217 0.1054 0.3412 0.047 Uiso 1 1 calc R
H38B H -0.7177 0.2016 0.3732 0.047 Uiso 1 1 calc R
C39 C -0.5819(5) 0.1048(3) 0.38470(12) 0.0386(13) Uani 1 1 d .
H39A H -0.5159 0.0634 0.3710 0.046 Uiso 1 1 calc R
H39B H -0.5128 0.1591 0.4030 0.046 Uiso 1 1 calc R
C40 C -0.7003(5) 0.0325(3) 0.40325(11) 0.0348(12) Uani 1 1 d .
H40A H -0.7671 0.0737 0.4168 0.042 Uiso 1 1 calc R
H40B H -0.7687 -0.0224 0.3850 0.042 Uiso 1 1 calc R
C41 C -0.6291(5) -0.0203(3) 0.42839(11) 0.0353(12) Uani 1 1 d .
H41A H -0.5624 0.0348 0.4469 0.042 Uiso 1 1 calc R
H41B H -0.5603 -0.0599 0.4149 0.042 Uiso 1 1 calc R
C42 C -0.7459(5) -0.0951(3) 0.44672(11) 0.0372(12) Uani 1 1 d .
H42A H -0.8139 -0.1495 0.4282 0.045 Uiso 1 1 calc R
H42B H -0.8134 -0.0553 0.4606 0.045 Uiso 1 1 calc R
C43 C -0.6727(5) -0.1496(3) 0.47154(11) 0.0348(12) Uani 1 1 d .
H43A H -0.6047 -0.1891 0.4577 0.042 Uiso 1 1 calc R
H43B H -0.6055 -0.0953 0.4902 0.042 Uiso 1 1 calc R
C44 C -0.7909(5) -0.2248(3) 0.48947(11) 0.0346(12) Uani 1 1 d .
H44A H -0.8585 -0.2789 0.4708 0.042 Uiso 1 1 calc R
H44B H -0.8586 -0.1853 0.5034 0.042 Uiso 1 1 calc R
C45 C -0.7178(5) -0.2797(3) 0.51410(11) 0.0359(12) Uani 1 1 d .
H45A H -0.6505 -0.3196 0.5002 0.043 Uiso 1 1 calc R
H45B H -0.6500 -0.2257 0.5327 0.043 Uiso 1 1 calc R
C46 C -0.8366(5) -0.3541(3) 0.53195(11) 0.0357(12) Uani 1 1 d .
H46A H -0.9047 -0.4078 0.5133 0.043 Uiso 1 1 calc R
H46B H -0.9036 -0.3140 0.5459 0.043 Uiso 1 1 calc R
C47 C -0.7646(5) -0.4103(3) 0.55676(11) 0.0371(12) Uani 1 1 d .
H47A H -0.6968 -0.4497 0.5428 0.045 Uiso 1 1 calc R
H47B H -0.6970 -0.3565 0.5755 0.045 Uiso 1 1 calc R
C48 C -0.8819(5) -0.4858(3) 0.57467(11) 0.0395(13) Uani 1 1 d .
H48A H -0.9506 -0.5393 0.5560 0.047 Uiso 1 1 calc R
H48B H -0.9487 -0.4464 0.5890 0.047 Uiso 1 1 calc R
C49 C -0.8080(5) -0.5420(3) 0.59878(11) 0.0394(13) Uani 1 1 d .
H49A H -0.7428 -0.5825 0.5843 0.047 Uiso 1 1 calc R
H49B H -0.7375 -0.4884 0.6171 0.047 Uiso 1 1 calc R
C50 C -0.9233(5) -0.6164(3) 0.61755(11) 0.0387(13) Uani 1 1 d .
H50A H -0.9883 -0.5763 0.6322 0.046 Uiso 1 1 calc R
H50B H -0.9938 -0.6704 0.5994 0.046 Uiso 1 1 calc R
C51 C -0.8463(6) -0.6704(4) 0.64105(12) 0.0491(14) Uani 1 1 d .
H51A H -0.7726 -0.6161 0.6585 0.059 Uiso 1 1 calc R
H51B H -0.7842 -0.7123 0.6261 0.059 Uiso 1 1 calc R
C52 C -0.9584(6) -0.7425(4) 0.66126(13) 0.0647(16) Uani 1 1 d .
H52A H -0.8988 -0.7744 0.6759 0.097 Uiso 1 1 calc R
H52B H -1.0301 -0.7981 0.6443 0.097 Uiso 1 1 calc R
H52C H -1.0186 -0.7017 0.6767 0.097 Uiso 1 1 calc R
C53 C 0.0574(6) 0.4854(4) 0.24969(11) 0.0445(13) Uani 1 1 d .
H53A H 0.1536 0.4652 0.2415 0.053 Uiso 1 1 calc R
H53B H -0.0316 0.4419 0.2334 0.053 Uiso 1 1 calc R
C54 C 0.0294(6) 0.4663(3) 0.28693(11) 0.0421(13) Uani 1 1 d .
H54A H -0.0604 0.4937 0.2958 0.051 Uiso 1 1 calc R
H54B H 0.1228 0.5054 0.3027 0.051 Uiso 1 1 calc R
C55 C -0.0046(6) 0.3492(3) 0.28877(11) 0.0428(13) Uani 1 1 d .
H55A H 0.0853 0.3221 0.2798 0.051 Uiso 1 1 calc R
H55B H -0.0977 0.3104 0.2729 0.051 Uiso 1 1 calc R
C56 C -0.0339(5) 0.3272(3) 0.32664(11) 0.0399(13) Uani 1 1 d .
H56A H 0.0595 0.3661 0.3424 0.048 Uiso 1 1 calc R
H56B H -0.1231 0.3551 0.3356 0.048 Uiso 1 1 calc R
C57 C -0.0688(5) 0.2119(3) 0.32941(11) 0.0395(13) Uani 1 1 d .
H57A H -0.1638 0.1728 0.3142 0.047 Uiso 1 1 calc R
H57B H 0.0194 0.1833 0.3202 0.047 Uiso 1 1 calc R
C58 C -0.0941(5) 0.1944(3) 0.36722(11) 0.0363(12) Uani 1 1 d .
H58A H -0.1839 0.2219 0.3760 0.044 Uiso 1 1 calc R
H58B H -0.0003 0.2359 0.3824 0.044 Uiso 1 1 calc R
C59 C -0.1251(5) 0.0797(3) 0.37171(11) 0.0383(13) Uani 1 1 d .
H59A H -0.2202 0.0381 0.3570 0.046 Uiso 1 1 calc R
H59B H -0.0362 0.0516 0.3627 0.046 Uiso 1 1 calc R
C60 C -0.1472(5) 0.0653(3) 0.41008(11) 0.0368(12) Uani 1 1 d .
H60A H -0.0542 0.1096 0.4250 0.044 Uiso 1 1 calc R
H60B H -0.2392 0.0904 0.4187 0.044 Uiso 1 1 calc R
C61 C -0.1705(5) -0.0475(3) 0.41501(11) 0.0354(12) Uani 1 1 d .
H61A H -0.0782 -0.0724 0.4065 0.043 Uiso 1 1 calc R
H61B H -0.2630 -0.0918 0.3999 0.043 Uiso 1 1 calc R
C62 C -0.1940(5) -0.0631(3) 0.45369(11) 0.0368(12) Uani 1 1 d .
H62A H -0.1014 -0.0189 0.4688 0.044 Uiso 1 1 calc R
H62B H -0.2863 -0.0382 0.4622 0.044 Uiso 1 1 calc R
C63 C -0.2174(5) -0.1764(3) 0.45844(11) 0.0347(12) Uani 1 1 d .
H63A H -0.3104 -0.2206 0.4435 0.042 Uiso 1 1 calc R
H63B H -0.1254 -0.2014 0.4498 0.042 Uiso 1 1 calc R
C64 C -0.2395(5) -0.1912(3) 0.49677(11) 0.0351(12) Uani 1 1 d .
H64A H -0.1461 -0.1475 0.5117 0.042 Uiso 1 1 calc R
H64B H -0.3310 -0.1656 0.5055 0.042 Uiso 1 1 calc R
C65 C -0.2641(5) -0.3040(3) 0.50130(11) 0.0386(13) Uani 1 1 d .
H65A H -0.1730 -0.3296 0.4923 0.046 Uiso 1 1 calc R
H65B H -0.3578 -0.3474 0.4864 0.046 Uiso 1 1 calc R
C66 C -0.2854(5) -0.3199(3) 0.53957(11) 0.0357(12) Uani 1 1 d .
H66A H -0.3769 -0.2947 0.5485 0.043 Uiso 1 1 calc R
H66B H -0.1919 -0.2761 0.5545 0.043 Uiso 1 1 calc R
C67 C -0.3095(5) -0.4345(3) 0.54423(11) 0.0362(12) Uani 1 1 d .
H67A H -0.4027 -0.4783 0.5293 0.043 Uiso 1 1 calc R
H67B H -0.2178 -0.4596 0.5354 0.043 Uiso 1 1 calc R
C68 C -0.3311(5) -0.4502(3) 0.58247(11) 0.0342(12) Uani 1 1 d .
H68A H -0.4227 -0.4251 0.5914 0.041 Uiso 1 1 calc R
H68B H -0.2377 -0.4068 0.5974 0.041 Uiso 1 1 calc R
C69 C -0.3554(5) -0.5644(3) 0.58659(11) 0.0386(13) Uani 1 1 d .
H69A H -0.4488 -0.6078 0.5716 0.046 Uiso 1 1 calc R
H69B H -0.2638 -0.5895 0.5776 0.046 Uiso 1 1 calc R
C70 C -0.3771(5) -0.5808(3) 0.62480(11) 0.0399(13) Uani 1 1 d .
H70A H -0.2840 -0.5372 0.6399 0.048 Uiso 1 1 calc R
H70B H -0.4691 -0.5562 0.6337 0.048 Uiso 1 1 calc R
C71 C -0.4001(6) -0.6939(3) 0.62871(12) 0.0454(14) Uani 1 1 d .
H71A H -0.3085 -0.7184 0.6194 0.054 Uiso 1 1 calc R
H71B H -0.4934 -0.7371 0.6136 0.054 Uiso 1 1 calc R
C72 C -0.4211(6) -0.7138(4) 0.66685(12) 0.0545(15) Uani 1 1 d .
H72A H -0.5113 -0.6884 0.6765 0.065 Uiso 1 1 calc R
H72B H -0.3266 -0.6728 0.6819 0.065 Uiso 1 1 calc R
C73 C -0.4483(7) -0.8304(4) 0.66923(13) 0.0697(18) Uani 1 1 d .
H73A H -0.5485 -0.8703 0.6562 0.084 Uiso 1 1 calc R
H73B H -0.3636 -0.8577 0.6573 0.084 Uiso 1 1 calc R
C74 C -0.4529(8) -0.8498(5) 0.70644(15) 0.111(3) Uani 1 1 d .
H74A H -0.3532 -0.8118 0.7195 0.166 Uiso 1 1 calc R
H74B H -0.4700 -0.9254 0.7061 0.166 Uiso 1 1 calc R
H74C H -0.5384 -0.8250 0.7183 0.166 Uiso 1 1 calc R
N1 N 0.1767(4) 0.6596(2) 0.10955(9) 0.0279(9) Uani 1 1 d .
N2 N 0.4047(5) 0.7242(3) 0.15633(9) 0.0301(10) Uani 1 1 d .
N4 N 0.4169(4) 0.5582(2) 0.10118(9) 0.0263(9) Uani 1 1 d .
N5 N 0.3840(4) 0.8552(3) 0.10732(10) 0.0327(10) Uani 1 1 d .
O1 O 0.3702(4) 0.6877(2) 0.05368(7) 0.0309(8) Uani 1 1 d .
O2 O 0.6173(4) 0.7547(2) 0.10326(8) 0.0375(8) Uani 1 1 d .
O3 O 0.7512(4) 0.8798(3) 0.22634(11) 0.0801(13) Uani 1 1 d .
O4 O 0.9336(5) 0.9256(3) 0.18861(10) 0.0926(15) Uani 1 1 d .
O5 O -0.0519(4) 0.6322(3) -0.00693(9) 0.0630(11) Uani 1 1 d .
O6 O -0.1775(4) 0.6076(3) 0.04198(8) 0.0537(10) Uani 1 1 d .
O7 O -0.1844(4) 0.5434(2) 0.20016(7) 0.0411(8) Uani 1 1 d .
O8 O 0.0738(4) 0.5951(2) 0.24913(7) 0.0450(9) Uani 1 1 d .
Fe1 Fe 0.39456(7) 0.70627(5) 0.105539(15) 0.0301(2) Uani 1 1 d .
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'
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
O1 C1 C2 124.8(4) .
O1 C1 C16 113.2(4) .
C2 C1 C16 122.0(4) .
C1 C2 C3 122.5(4) .
C1 C2 C17 122.0(4) .
C3 C2 C17 115.4(4) .
N1 C3 C2 125.2(4) .
N1 C3 H3 117.4 .
C2 C3 H3 117.4 .
C5 C4 C9 119.8(4) .
C5 C4 N1 126.7(4) .
C9 C4 N1 113.5(4) .
C4 C5 C6 120.6(4) .
C4 C5 H5 119.7 .
C6 C5 H5 119.7 .
O7 C6 C5 119.2(4) .
O7 C6 C7 121.8(4) .
C5 C6 C7 118.9(5) .
C8 C7 O8 120.8(4) .
C8 C7 C6 120.3(4) .
O8 C7 C6 118.8(5) .
C7 C8 C9 121.2(4) .
C7 C8 H8 119.4 .
C9 C8 H8 119.4 .
C8 C9 C4 118.9(4) .
C8 C9 N2 126.9(4) .
C4 C9 N2 114.1(4) .
N2 C10 C11 126.7(4) .
N2 C10 H10 116.6 .
C11 C10 H10 116.6 .
C10 C11 C12 121.9(4) .
C10 C11 C13 119.7(5) .
C12 C11 C13 118.4(5) .
O2 C12 C11 123.3(5) .
O2 C12 C15 114.4(5) .
C11 C12 C15 122.2(5) .
O4 C13 O3 120.8(5) .
O4 C13 C11 128.8(6) .
O3 C13 C11 110.3(5) .
O3 C14 H14A 109.5 .
O3 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
O3 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C1 C16 H16A 109.5 .
C1 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C1 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
O5 C17 O6 120.0(5) .
O5 C17 C2 127.7(5) .
O6 C17 C2 112.4(4) .
O6 C18 H18A 109.5 .
O6 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
O6 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N4 C19 C20 122.6(4) .
N4 C19 H19 118.7 .
C20 C19 H19 118.7 .
C19 C20 C21 121.6(4) .
C19 C20 H20 119.2 .
C21 C20 H20 119.2 .
C20 C21 C22 115.2(4) .
C20 C21 C29 123.2(4) .
C22 C21 C29 121.6(4) .
C23 C22 C21 120.7(4) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
N4 C23 C22 123.8(4) .
N4 C23 H23 118.1 .
C22 C23 H23 118.1 .
N5 C24 C25 124.2(5) .
N5 C24 H24 117.9 .
C25 C24 H24 117.9 .
C24 C25 C26 119.8(5) .
C24 C25 H25 120.1 .
C26 C25 H25 120.1 .
C27 C26 C25 115.9(4) .
C27 C26 C30 121.1(5) .
C25 C26 C30 122.9(5) .
C28 C27 C26 120.6(5) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
N5 C28 C27 123.2(4) .
N5 C28 H28 118.4 .
C27 C28 H28 118.4 .
C30 C29 C21 111.6(4) 1_545
C30 C29 H29A 109.3 1_545
C21 C29 H29A 109.3 .
C30 C29 H29B 109.3 1_545
C21 C29 H29B 109.3 .
H29A C29 H29B 108.0 .
C29 C30 C26 116.5(4) 1_565
C29 C30 H30A 108.2 1_565
C26 C30 H30A 108.2 .
C29 C30 H30B 108.2 1_565
C26 C30 H30B 108.2 .
H30A C30 H30B 107.3 .
O7 C31 C32 108.3(4) .
O7 C31 H31A 110.0 .
C32 C31 H31A 110.0 .
O7 C31 H31B 110.0 .
C32 C31 H31B 110.0 .
H31A C31 H31B 108.4 .
C31 C32 C33 111.7(4) .
C31 C32 H32A 109.3 .
C33 C32 H32A 109.3 .
C31 C32 H32B 109.3 .
C33 C32 H32B 109.3 .
H32A C32 H32B 107.9 .
C32 C33 C34 116.2(4) .
C32 C33 H33A 108.2 .
C34 C33 H33A 108.2 .
C32 C33 H33B 108.2 .
C34 C33 H33B 108.2 .
H33A C33 H33B 107.4 .
C35 C34 C33 111.5(4) .
C35 C34 H34A 109.3 .
C33 C34 H34A 109.3 .
C35 C34 H34B 109.3 .
C33 C34 H34B 109.3 .
H34A C34 H34B 108.0 .
C34 C35 C36 117.2(4) .
C34 C35 H35A 108.0 .
C36 C35 H35A 108.0 .
C34 C35 H35B 108.0 .
C36 C35 H35B 108.0 .
H35A C35 H35B 107.2 .
C35 C36 C37 112.7(4) .
C35 C36 H36A 109.0 .
C37 C36 H36A 109.0 .
C35 C36 H36B 109.0 .
C37 C36 H36B 109.0 .
H36A C36 H36B 107.8 .
C38 C37 C36 115.5(4) .
C38 C37 H37A 108.4 .
C36 C37 H37A 108.4 .
C38 C37 H37B 108.4 .
C36 C37 H37B 108.4 .
H37A C37 H37B 107.5 .
C37 C38 C39 112.7(4) .
C37 C38 H38A 109.1 .
C39 C38 H38A 109.1 .
C37 C38 H38B 109.1 .
C39 C38 H38B 109.1 .
H38A C38 H38B 107.8 .
C40 C39 C38 114.5(4) .
C40 C39 H39A 108.6 .
C38 C39 H39A 108.6 .
C40 C39 H39B 108.6 .
C38 C39 H39B 108.6 .
H39A C39 H39B 107.6 .
C41 C40 C39 114.1(4) .
C41 C40 H40A 108.7 .
C39 C40 H40A 108.7 .
C41 C40 H40B 108.7 .
C39 C40 H40B 108.7 .
H40A C40 H40B 107.6 .
C40 C41 C42 115.0(4) .
C40 C41 H41A 108.5 .
C42 C41 H41A 108.5 .
C40 C41 H41B 108.5 .
C42 C41 H41B 108.5 .
H41A C41 H41B 107.5 .
C41 C42 C43 114.6(4) .
C41 C42 H42A 108.6 .
C43 C42 H42A 108.6 .
C41 C42 H42B 108.6 .
C43 C42 H42B 108.6 .
H42A C42 H42B 107.6 .
C44 C43 C42 114.0(4) .
C44 C43 H43A 108.7 .
C42 C43 H43A 108.7 .
C44 C43 H43B 108.7 .
C42 C43 H43B 108.7 .
H43A C43 H43B 107.6 .
C43 C44 C45 114.0(4) .
C43 C44 H44A 108.8 .
C45 C44 H44A 108.8 .
C43 C44 H44B 108.8 .
C45 C44 H44B 108.8 .
H44A C44 H44B 107.6 .
C46 C45 C44 113.6(4) .
C46 C45 H45A 108.8 .
C44 C45 H45A 108.8 .
C46 C45 H45B 108.8 .
C44 C45 H45B 108.8 .
H45A C45 H45B 107.7 .
C45 C46 C47 114.2(4) .
C45 C46 H46A 108.7 .
C47 C46 H46A 108.7 .
C45 C46 H46B 108.7 .
C47 C46 H46B 108.7 .
H46A C46 H46B 107.6 .
C48 C47 C46 114.9(4) .
C48 C47 H47A 108.5 .
C46 C47 H47A 108.5 .
C48 C47 H47B 108.5 .
C46 C47 H47B 108.5 .
H47A C47 H47B 107.5 .
C47 C48 C49 114.1(4) .
C47 C48 H48A 108.7 .
C49 C48 H48A 108.7 .
C47 C48 H48B 108.7 .
C49 C48 H48B 108.7 .
H48A C48 H48B 107.6 .
C50 C49 C48 114.9(4) .
C50 C49 H49A 108.5 .
C48 C49 H49A 108.5 .
C50 C49 H49B 108.5 .
C48 C49 H49B 108.5 .
H49A C49 H49B 107.5 .
C51 C50 C49 113.5(4) .
C51 C50 H50A 108.9 .
C49 C50 H50A 108.9 .
C51 C50 H50B 108.9 .
C49 C50 H50B 108.9 .
H50A C50 H50B 107.7 .
C50 C51 C52 114.8(4) .
C50 C51 H51A 108.6 .
C52 C51 H51A 108.6 .
C50 C51 H51B 108.6 .
C52 C51 H51B 108.6 .
H51A C51 H51B 107.5 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O8 C53 C54 109.3(4) .
O8 C53 H53A 109.8 .
C54 C53 H53A 109.8 .
O8 C53 H53B 109.8 .
C54 C53 H53B 109.8 .
H53A C53 H53B 108.3 .
C53 C54 C55 112.0(4) .
C53 C54 H54A 109.2 .
C55 C54 H54A 109.2 .
C53 C54 H54B 109.2 .
C55 C54 H54B 109.2 .
H54A C54 H54B 107.9 .
C54 C55 C56 113.2(4) .
C54 C55 H55A 108.9 .
C56 C55 H55A 108.9 .
C54 C55 H55B 108.9 .
C56 C55 H55B 108.9 .
H55A C55 H55B 107.8 .
C57 C56 C55 114.6(4) .
C57 C56 H56A 108.6 .
C55 C56 H56A 108.6 .
C57 C56 H56B 108.6 .
C55 C56 H56B 108.6 .
H56A C56 H56B 107.6 .
C58 C57 C56 112.7(4) .
C58 C57 H57A 109.1 .
C56 C57 H57A 109.1 .
C58 C57 H57B 109.1 .
C56 C57 H57B 109.1 .
H57A C57 H57B 107.8 .
C57 C58 C59 114.8(4) .
C57 C58 H58A 108.6 .
C59 C58 H58A 108.6 .
C57 C58 H58B 108.6 .
C59 C58 H58B 108.6 .
H58A C58 H58B 107.5 .
C60 C59 C58 113.4(4) .
C60 C59 H59A 108.9 .
C58 C59 H59A 108.9 .
C60 C59 H59B 108.9 .
C58 C59 H59B 108.9 .
H59A C59 H59B 107.7 .
C61 C60 C59 113.8(4) .
C61 C60 H60A 108.8 .
C59 C60 H60A 108.8 .
C61 C60 H60B 108.8 .
C59 C60 H60B 108.8 .
H60A C60 H60B 107.7 .
C60 C61 C62 114.2(4) .
C60 C61 H61A 108.7 .
C62 C61 H61A 108.7 .
C60 C61 H61B 108.7 .
C62 C61 H61B 108.7 .
H61A C61 H61B 107.6 .
C63 C62 C61 113.9(4) .
C63 C62 H62A 108.8 .
C61 C62 H62A 108.8 .
C63 C62 H62B 108.8 .
C61 C62 H62B 108.8 .
H62A C62 H62B 107.7 .
C64 C63 C62 113.7(4) .
C64 C63 H63A 108.8 .
C62 C63 H63A 108.8 .
C64 C63 H63B 108.8 .
C62 C63 H63B 108.8 .
H63A C63 H63B 107.7 .
C65 C64 C63 113.5(3) .
C65 C64 H64A 108.9 .
C63 C64 H64A 108.9 .
C65 C64 H64B 108.9 .
C63 C64 H64B 108.9 .
H64A C64 H64B 107.7 .
C64 C65 C66 114.1(4) .
C64 C65 H65A 108.7 .
C66 C65 H65A 108.7 .
C64 C65 H65B 108.7 .
C66 C65 H65B 108.7 .
H65A C65 H65B 107.6 .
C65 C66 C67 114.1(3) .
C65 C66 H66A 108.7 .
C67 C66 H66A 108.7 .
C65 C66 H66B 108.7 .
C67 C66 H66B 108.7 .
H66A C66 H66B 107.6 .
C68 C67 C66 114.0(4) .
C68 C67 H67A 108.7 .
C66 C67 H67A 108.7 .
C68 C67 H67B 108.7 .
C66 C67 H67B 108.7 .
H67A C67 H67B 107.6 .
C67 C68 C69 113.3(4) .
C67 C68 H68A 108.9 .
C69 C68 H68A 108.9 .
C67 C68 H68B 108.9 .
C69 C68 H68B 108.9 .
H68A C68 H68B 107.7 .
C70 C69 C68 113.6(4) .
C70 C69 H69A 108.9 .
C68 C69 H69A 108.9 .
C70 C69 H69B 108.9 .
C68 C69 H69B 108.9 .
H69A C69 H69B 107.7 .
C71 C70 C69 113.3(4) .
C71 C70 H70A 108.9 .
C69 C70 H70A 108.9 .
C71 C70 H70B 108.9 .
C69 C70 H70B 108.9 .
H70A C70 H70B 107.7 .
C70 C71 C72 115.0(4) .
C70 C71 H71A 108.5 .
C72 C71 H71A 108.5 .
C70 C71 H71B 108.5 .
C72 C71 H71B 108.5 .
H71A C71 H71B 107.5 .
C71 C72 C73 112.9(4) .
C71 C72 H72A 109.0 .
C73 C72 H72A 109.0 .
C71 C72 H72B 109.0 .
C73 C72 H72B 109.0 .
H72A C72 H72B 107.8 .
C74 C73 C72 113.6(4) .
C74 C73 H73A 108.8 .
C72 C73 H73A 108.8 .
C74 C73 H73B 108.8 .
C72 C73 H73B 108.8 .
H73A C73 H73B 107.7 .
C73 C74 H74A 109.5 .
C73 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C73 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C3 N1 C4 120.1(4) .
C3 N1 Fe1 126.7(3) .
C4 N1 Fe1 113.3(3) .
C10 N2 C9 121.8(4) .
C10 N2 Fe1 124.8(3) .
C9 N2 Fe1 113.3(3) .
C19 N4 C23 116.0(4) .
C19 N4 Fe1 122.5(3) .
C23 N4 Fe1 121.5(3) .
C24 N5 C28 116.4(4) .
C24 N5 Fe1 119.9(3) .
C28 N5 Fe1 123.7(3) .
C1 O1 Fe1 127.8(3) .
C12 O2 Fe1 128.0(3) .
C13 O3 C14 115.1(5) .
C17 O6 C18 118.1(4) .
C6 O7 C31 113.2(3) .
C7 O8 C53 112.2(3) .
N1 Fe1 N2 84.60(16) .
N1 Fe1 O2 177.98(14) .
N2 Fe1 O2 93.38(16) .
N1 Fe1 O1 91.97(14) .
N2 Fe1 O1 176.40(16) .
O2 Fe1 O1 90.05(12) .
N1 Fe1 N5 92.44(15) .
N2 Fe1 N5 91.96(14) .
O2 Fe1 N5 87.60(14) .
O1 Fe1 N5 87.10(13) .
N1 Fe1 N4 90.81(14) .
N2 Fe1 N4 90.83(13) .
O2 Fe1 N4 89.25(13) .
O1 Fe1 N4 90.29(12) .
N5 Fe1 N4 175.91(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(5) .
C1 C2 1.407(6) .
C1 C16 1.521(5) .
C2 C3 1.415(5) .
C2 C17 1.457(6) .
C3 N1 1.320(5) .
C3 H3 0.9500 .
C4 C5 1.370(5) .
C4 C9 1.401(6) .
C4 N1 1.443(5) .
C5 C6 1.395(5) .
C5 H5 0.9500 .
C6 O7 1.388(5) .
C6 C7 1.404(6) .
C7 C8 1.345(6) .
C7 O8 1.388(5) .
C8 C9 1.394(5) .
C8 H8 0.9500 .
C9 N2 1.410(5) .
C10 N2 1.306(5) .
C10 C11 1.420(6) .
C10 H10 0.9500 .
C11 C12 1.451(6) .
C11 C13 1.469(7) .
C12 O2 1.282(5) .
C12 C15 1.505(6) .
C13 O4 1.183(6) .
C13 O3 1.361(6) .
C14 O3 1.446(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O5 1.209(5) .
C17 O6 1.342(5) .
C18 O6 1.436(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N4 1.339(5) .
C19 C20 1.379(5) .
C19 H19 0.9500 .
C20 C21 1.379(6) .
C20 H20 0.9500 .
C21 C22 1.384(6) .
C21 C29 1.503(6) .
C22 C23 1.371(5) .
C22 H22 0.9500 .
C23 N4 1.341(5) .
C23 H23 0.9500 .
C24 N5 1.321(5) .
C24 C25 1.368(6) .
C24 H24 0.9500 .
C25 C26 1.397(6) .
C25 H25 0.9500 .
C26 C27 1.381(6) .
C26 C30 1.532(6) .
C27 C28 1.367(6) .
C27 H27 0.9500 .
C28 N5 1.343(5) .
C28 H28 0.9500 .
C29 C30 1.489(6) 1_545
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C29 1.489(6) 1_565
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O7 1.460(5) .
C31 C32 1.490(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.508(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.528(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.499(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.513(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.515(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.513(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.518(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.509(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.506(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.516(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.521(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.517(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.519(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.512(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.530(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.515(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.522(5) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.515(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.500(6) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.518(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O8 1.439(5) .
C53 C54 1.499(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.532(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.536(5) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.516(5) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.511(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.528(5) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.518(5) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.514(5) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.535(5) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.519(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.517(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.509(5) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.518(5) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.533(5) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.517(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.522(5) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.519(5) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.508(5) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.529(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.534(6) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.487(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
N1 Fe1 1.885(3) .
N2 Fe1 1.908(3) .
N4 Fe1 2.012(3) .
N5 Fe1 2.003(3) .
O1 Fe1 1.953(3) .
O2 Fe1 1.920(3) .
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_4
O1 C1 C2 C3 -3.0(7) .
C16 C1 C2 C3 178.4(4) .
O1 C1 C2 C17 179.2(4) .
C16 C1 C2 C17 0.6(6) .
C1 C2 C3 N1 6.0(7) .
C17 C2 C3 N1 -176.0(4) .
C9 C4 C5 C6 -3.9(6) .
N1 C4 C5 C6 175.1(4) .
C4 C5 C6 O7 -176.9(4) .
C4 C5 C6 C7 0.0(6) .
O7 C6 C7 C8 179.2(4) .
C5 C6 C7 C8 2.4(6) .
O7 C6 C7 O8 1.4(6) .
C5 C6 C7 O8 -175.5(4) .
O8 C7 C8 C9 177.0(4) .
C6 C7 C8 C9 -0.8(7) .
C7 C8 C9 C4 -3.1(6) .
C7 C8 C9 N2 -179.7(4) .
C5 C4 C9 C8 5.5(6) .
N1 C4 C9 C8 -173.7(3) .
C5 C4 C9 N2 -177.5(3) .
N1 C4 C9 N2 3.3(5) .
N2 C10 C11 C12 -4.6(7) .
N2 C10 C11 C13 177.9(4) .
C10 C11 C12 O2 6.4(7) .
C13 C11 C12 O2 -176.0(4) .
C10 C11 C12 C15 -172.1(4) .
C13 C11 C12 C15 5.5(6) .
C10 C11 C13 O4 -174.4(6) .
C12 C11 C13 O4 7.9(9) .
C10 C11 C13 O3 3.3(6) .
C12 C11 C13 O3 -174.3(4) .
C1 C2 C17 O5 -2.4(7) .
C3 C2 C17 O5 179.7(4) .
C1 C2 C17 O6 178.4(4) .
C3 C2 C17 O6 0.5(5) .
N4 C19 C20 C21 0.8(7) .
C19 C20 C21 C22 -1.0(7) .
C19 C20 C21 C29 179.2(4) .
C20 C21 C22 C23 0.9(7) .
C29 C21 C22 C23 -179.3(4) .
C21 C22 C23 N4 -0.5(7) .
N5 C24 C25 C26 0.0(8) .
C24 C25 C26 C27 1.0(7) .
C24 C25 C26 C30 -177.9(5) .
C25 C26 C27 C28 0.1(7) .
C30 C26 C27 C28 179.0(4) .
C26 C27 C28 N5 -2.3(7) .
C20 C21 C29 C30 -68.9(6) 1_545
C22 C21 C29 C30 111.3(5) 1_545
C27 C26 C30 C29 155.3(5) 1_565
C25 C26 C30 C29 -25.9(8) 1_565
O7 C31 C32 C33 64.7(5) .
C31 C32 C33 C34 177.6(4) .
C32 C33 C34 C35 176.1(4) .
C33 C34 C35 C36 -177.8(4) .
C34 C35 C36 C37 -177.4(4) .
C35 C36 C37 C38 -179.7(4) .
C36 C37 C38 C39 -176.6(4) .
C37 C38 C39 C40 -179.7(4) .
C38 C39 C40 C41 -179.4(4) .
C39 C40 C41 C42 -178.7(3) .
C40 C41 C42 C43 178.9(4) .
C41 C42 C43 C44 -179.5(3) .
C42 C43 C44 C45 179.7(4) .
C43 C44 C45 C46 179.8(3) .
C44 C45 C46 C47 179.8(4) .
C45 C46 C47 C48 -179.6(3) .
C46 C47 C48 C49 179.1(4) .
C47 C48 C49 C50 178.8(3) .
C48 C49 C50 C51 180.0(4) .
C49 C50 C51 C52 177.9(4) .
O8 C53 C54 C55 174.6(3) .
C53 C54 C55 C56 -179.9(4) .
C54 C55 C56 C57 179.7(4) .
C55 C56 C57 C58 179.0(4) .
C56 C57 C58 C59 -178.3(4) .
C57 C58 C59 C60 179.0(4) .
C58 C59 C60 C61 -177.3(4) .
C59 C60 C61 C62 -179.6(4) .
C60 C61 C62 C63 180.0(4) .
C61 C62 C63 C64 179.6(4) .
C62 C63 C64 C65 179.5(4) .
C63 C64 C65 C66 179.6(4) .
C64 C65 C66 C67 -179.7(4) .
C65 C66 C67 C68 -179.8(4) .
C66 C67 C68 C69 179.8(4) .
C67 C68 C69 C70 180.0(4) .
C68 C69 C70 C71 -179.7(4) .
C69 C70 C71 C72 179.5(4) .
C70 C71 C72 C73 178.5(4) .
C71 C72 C73 C74 174.2(5) .
C2 C3 N1 C4 -178.9(4) .
C2 C3 N1 Fe1 1.5(6) .
C5 C4 N1 C3 6.4(6) .
C9 C4 N1 C3 -174.5(4) .
C5 C4 N1 Fe1 -174.0(3) .
C9 C4 N1 Fe1 5.1(4) .
C11 C10 N2 C9 175.6(4) .
C11 C10 N2 Fe1 -7.8(6) .
C8 C9 N2 C10 -16.4(6) .
C4 C9 N2 C10 166.8(4) .
C8 C9 N2 Fe1 166.6(3) .
C4 C9 N2 Fe1 -10.1(4) .
C20 C19 N4 C23 -0.3(6) .
C20 C19 N4 Fe1 177.4(3) .
C22 C23 N4 C19 0.1(6) .
C22 C23 N4 Fe1 -177.6(3) .
C25 C24 N5 C28 -2.1(7) .
C25 C24 N5 Fe1 176.7(4) .
C27 C28 N5 C24 3.2(6) .
C27 C28 N5 Fe1 -175.5(3) .
C2 C1 O1 Fe1 -7.1(6) .
C16 C1 O1 Fe1 171.6(2) .
C11 C12 O2 Fe1 4.5(6) .
C15 C12 O2 Fe1 -176.9(3) .
O4 C13 O3 C14 -1.8(8) .
C11 C13 O3 C14 -179.7(5) .
O5 C17 O6 C18 -3.5(6) .
C2 C17 O6 C18 175.8(4) .
C5 C6 O7 C31 -104.9(4) .
C7 C6 O7 C31 78.3(5) .
C32 C31 O7 C6 -170.6(4) .
C8 C7 O8 C53 -101.2(5) .
C6 C7 O8 C53 76.7(5) .
C54 C53 O8 C7 -178.0(4) .
C3 N1 Fe1 N2 171.1(3) .
C4 N1 Fe1 N2 -8.5(3) .
C3 N1 Fe1 O1 -7.8(3) .
C4 N1 Fe1 O1 172.6(3) .
C3 N1 Fe1 N5 79.3(3) .
C4 N1 Fe1 N5 -100.2(3) .
C3 N1 Fe1 N4 -98.2(3) .
C4 N1 Fe1 N4 82.3(3) .
C10 N2 Fe1 N1 -166.5(3) .
C9 N2 Fe1 N1 10.4(3) .
C10 N2 Fe1 O2 13.5(3) .
C9 N2 Fe1 O2 -169.7(3) .
C10 N2 Fe1 N5 -74.2(3) .
C9 N2 Fe1 N5 102.6(3) .
C10 N2 Fe1 N4 102.8(3) .
C9 N2 Fe1 N4 -80.4(3) .
C12 O2 Fe1 N2 -12.2(3) .
C12 O2 Fe1 O1 166.7(3) .
C12 O2 Fe1 N5 79.6(3) .
C12 O2 Fe1 N4 -103.0(3) .
C1 O1 Fe1 N1 10.8(3) .
C1 O1 Fe1 O2 -169.1(3) .
C1 O1 Fe1 N5 -81.5(3) .
C1 O1 Fe1 N4 101.7(3) .
C24 N5 Fe1 N1 -137.5(3) .
C28 N5 Fe1 N1 41.2(4) .
C24 N5 Fe1 N2 137.9(4) .
C28 N5 Fe1 N2 -43.4(4) .
C24 N5 Fe1 O2 44.6(3) .
C28 N5 Fe1 O2 -136.8(3) .
C24 N5 Fe1 O1 -45.6(3) .
C28 N5 Fe1 O1 133.1(3) .
C19 N4 Fe1 N1 51.2(3) .
C23 N4 Fe1 N1 -131.3(3) .
C19 N4 Fe1 N2 135.8(3) .
C23 N4 Fe1 N2 -46.7(3) .
C19 N4 Fe1 O2 -130.8(3) .
C23 N4 Fe1 O2 46.7(3) .
C19 N4 Fe1 O1 -40.8(3) .
C23 N4 Fe1 O1 136.8(3) .
