#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340430.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_4340430
loop_
_publ_author_name
'Hu, Chuanjiang'
'Noll, Bruce C.'
'Schulz, Charles E.'
'Scheidt, W. Robert'
_publ_section_title
;
 Ligand orientation control in low-spin six-coordinate
 (porphinato)iron(II) species.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4346
_journal_page_last               4358
_journal_paper_doi               10.1021/ic050320p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C259.80 H259.85 Cl1.40 Fe4 N29.88 O0.76'
_chemical_formula_sum            'C259.8 H259.85 Cl1.4 Fe4 N29.88 O0.76'
_chemical_formula_weight         4085.99
_chemical_melting_point          ?
_chemical_name_common            '[Fe(TMP)(2-MeHIm)2][Fe(TMP)(2-MeHIm)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.8634(3)
_cell_length_b                   39.8634(3)
_cell_length_c                   28.1013(6)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.17
_cell_volume                     44655.5(11)
_computing_cell_refinement       'BRUKER APEX2/SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SHELXL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            194984
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             17294
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.463(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2649
_refine_ls_number_reflns         44982
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1341P)²+6.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                34716
_reflns_number_total             44982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050320psi20050302_111512.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum        'C259.80 H259.85 Cl1.40 Fe4 N29.88 O0.76'
_cod_database_code               4340430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.127932(13) 0.371506(13) 0.43599(2) 0.01844(12) Uani 1 1 d . . .
N11 N 0.10401(7) 0.35566(8) 0.49259(12) 0.0188(7) Uani 1 1 d . . .
N12 N 0.13027(8) 0.32544(8) 0.41136(12) 0.0215(7) Uani 1 1 d . . .
N13 N 0.15140(8) 0.38771(8) 0.37911(12) 0.0212(7) Uani 1 1 d . . .
N14 N 0.12538(8) 0.41770(8) 0.46077(13) 0.0235(7) Uani 1 1 d . . .
N15 N 0.08446(8) 0.37748(7) 0.39935(11) 0.0189(7) Uani 1 1 d . . .
C11 C 0.05585(10) 0.39228(10) 0.41045(15) 0.0240(9) Uani 1 1 d . . .
N16 N 0.03401(8) 0.38969(8) 0.37349(13) 0.0260(8) Uani 1 1 d . . .
H16N H 0.0135 0.3977 0.3728 0.031 Uiso 1 1 calc R . .
C12 C 0.04935(10) 0.37251(10) 0.33758(16) 0.0276(9) Uani 1 1 d . . .
H12 H 0.0401 0.3668 0.3075 0.033 Uiso 1 1 calc R . .
C13 C 0.08030(10) 0.36533(10) 0.35348(15) 0.0263(9) Uani 1 1 d . . .
H13 H 0.0969 0.3536 0.3359 0.032 Uiso 1 1 calc R . .
C14 C 0.04649(11) 0.41080(12) 0.45465(17) 0.0353(11) Uani 1 1 d . . .
H14A H 0.0530 0.3976 0.4825 0.053 Uiso 1 1 calc R . .
H14B H 0.0222 0.4145 0.4551 0.053 Uiso 1 1 calc R . .
H14C H 0.0581 0.4325 0.4553 0.053 Uiso 1 1 calc R . .
N17 N 0.17207(8) 0.36303(9) 0.47123(12) 0.0249(8) Uani 1 1 d . . .
C15 C 0.19922(10) 0.38136(11) 0.47788(16) 0.0301(10) Uani 1 1 d . . .
N18 N 0.22145(9) 0.36347(9) 0.50436(14) 0.0316(8) Uani 1 1 d . . .
H18N H 0.2413 0.3706 0.5137 0.038 Uiso 1 1 calc R . .
C16 C 0.20841(12) 0.33295(13) 0.51413(19) 0.0405(12) Uani 1 1 d . . .
H16 H 0.2187 0.3153 0.5316 0.049 Uiso 1 1 calc R . .
C17 C 0.17782(11) 0.33262(12) 0.49401(18) 0.0350(11) Uani 1 1 d . . .
H17 H 0.1625 0.3144 0.4952 0.042 Uiso 1 1 calc R . .
C18 C 0.20565(11) 0.41564(11) 0.4603(2) 0.0409(12) Uani 1 1 d . . .
H18A H 0.2013 0.4166 0.4260 0.061 Uiso 1 1 calc R . .
H18B H 0.2291 0.4217 0.4664 0.061 Uiso 1 1 calc R . .
H18C H 0.1909 0.4315 0.4767 0.061 Uiso 1 1 calc R . .
C1A1 C 0.09898(9) 0.37263(10) 0.53484(15) 0.0239(9) Uani 1 1 d . . .
C1A2 C 0.08937(9) 0.32453(9) 0.49887(14) 0.0182(8) Uani 1 1 d . . .
C1A3 C 0.11242(10) 0.29787(9) 0.42705(15) 0.0222(8) Uani 1 1 d . . .
C1A4 C 0.14956(9) 0.31390(9) 0.37422(14) 0.0212(8) Uani 1 1 d . . .
C1A5 C 0.16814(9) 0.36877(9) 0.34602(15) 0.0214(8) Uani 1 1 d . . .
C1A6 C 0.15231(10) 0.42039(9) 0.36285(14) 0.0215(8) Uani 1 1 d . . .
C1A7 C 0.12955(10) 0.44674(9) 0.43501(16) 0.0245(9) Uani 1 1 d . . .
C1A8 C 0.11895(10) 0.42748(10) 0.50672(14) 0.0232(9) Uani 1 1 d . . .
C1B1 C 0.08107(10) 0.35182(10) 0.56720(15) 0.0246(9) Uani 1 1 d . . .
H1B1 H 0.0751 0.3574 0.5990 0.030 Uiso 1 1 calc R . .
C1B2 C 0.07409(10) 0.32310(10) 0.54503(15) 0.0241(9) Uani 1 1 d . . .
H1B2 H 0.0613 0.3050 0.5575 0.029 Uiso 1 1 calc R . .
C1B3 C 0.12007(10) 0.26909(10) 0.39854(16) 0.0267(9) Uani 1 1 d . . .
H1B3 H 0.1105 0.2474 0.4015 0.032 Uiso 1 1 calc R . .
C1B4 C 0.14361(10) 0.27878(9) 0.36638(15) 0.0249(9) Uani 1 1 d . . .
H1B4 H 0.1541 0.2650 0.3432 0.030 Uiso 1 1 calc R . .
C1B5 C 0.18069(11) 0.39065(10) 0.30838(17) 0.0308(10) Uani 1 1 d . . .
H1B5 H 0.1940 0.3840 0.2819 0.037 Uiso 1 1 calc R . .
C1B6 C 0.17009(11) 0.42161(10) 0.31804(15) 0.0285(10) Uani 1 1 d . . .
H1B6 H 0.1736 0.4410 0.2989 0.034 Uiso 1 1 calc R . .
C1B7 C 0.12530(11) 0.47545(11) 0.46542(17) 0.0314(10) Uani 1 1 d . . .
H1B7 H 0.1264 0.4984 0.4562 0.038 Uiso 1 1 calc R . .
C1B8 C 0.11938(11) 0.46345(11) 0.50990(16) 0.0324(10) Uani 1 1 d . . .
H1B8 H 0.1161 0.4764 0.5379 0.039 Uiso 1 1 calc R . .
C1M1 C 0.09181(9) 0.29776(9) 0.46721(14) 0.0212(8) Uani 1 1 d . . .
C1M2 C 0.16940(9) 0.33400(10) 0.34428(15) 0.0231(9) Uani 1 1 d . . .
C1M3 C 0.14018(9) 0.44808(9) 0.38776(15) 0.0229(8) Uani 1 1 d . . .
C1M4 C 0.10774(10) 0.40591(10) 0.54245(16) 0.0281(9) Uani 1 1 d . . .
C111 C 0.07319(10) 0.26638(10) 0.47974(15) 0.0224(8) Uani 1 1 d . . .
C112 C 0.04044(10) 0.26127(10) 0.46198(14) 0.0222(8) Uani 1 1 d . . .
C113 C 0.02234(10) 0.23344(10) 0.47608(15) 0.0253(9) Uani 1 1 d . . .
H113 H 0.0003 0.2302 0.4642 0.030 Uiso 1 1 calc R . .
C114 C 0.03600(11) 0.20979(10) 0.50762(15) 0.0265(9) Uani 1 1 d . . .
C115 C 0.06802(10) 0.21485(9) 0.52416(15) 0.0237(9) Uani 1 1 d . . .
H115 H 0.0774 0.1989 0.5455 0.028 Uiso 1 1 calc R . .
C116 C 0.08722(10) 0.24262(10) 0.51066(15) 0.0238(9) Uani 1 1 d . . .
C117 C 0.02538(11) 0.28606(11) 0.42781(16) 0.0312(10) Uani 1 1 d . . .
H1D7 H 0.0390 0.2870 0.3988 0.047 Uiso 1 1 calc R . .
H1E7 H 0.0248 0.3083 0.4426 0.047 Uiso 1 1 calc R . .
H1F7 H 0.0025 0.2791 0.4197 0.047 Uiso 1 1 calc R . .
C118 C 0.01614(12) 0.17964(11) 0.52272(17) 0.0355(11) Uani 1 1 d . . .
H1D8 H 0.0236 0.1600 0.5047 0.053 Uiso 1 1 calc R . .
H1E8 H -0.0077 0.1836 0.5166 0.053 Uiso 1 1 calc R . .
H1F8 H 0.0195 0.1756 0.5568 0.053 Uiso 1 1 calc R . .
C119 C 0.12244(10) 0.24720(11) 0.52969(17) 0.0309(10) Uani 1 1 d . . .
H1D9 H 0.1276 0.2291 0.5521 0.046 Uiso 1 1 calc R . .
H1E9 H 0.1241 0.2689 0.5460 0.046 Uiso 1 1 calc R . .
H1F9 H 0.1385 0.2466 0.5032 0.046 Uiso 1 1 calc R . .
C121 C 0.19023(9) 0.31777(9) 0.30766(15) 0.0206(8) Uani 1 1 d . . .
C122 C 0.17724(11) 0.31018(11) 0.26182(16) 0.0303(10) Uani 1 1 d . . .
C123 C 0.19812(12) 0.29607(12) 0.22793(17) 0.0368(11) Uani 1 1 d . . .
H123 H 0.1893 0.2915 0.1972 0.044 Uiso 1 1 calc R . .
C124 C 0.23078(11) 0.28842(11) 0.23684(19) 0.0381(11) Uani 1 1 d . . .
C125 C 0.24359(11) 0.29492(11) 0.28237(18) 0.0366(11) Uani 1 1 d . . .
H125 H 0.2662 0.2892 0.2893 0.044 Uiso 1 1 calc R . .
C126 C 0.22401(10) 0.30956(10) 0.31773(16) 0.0279(9) Uani 1 1 d . . .
C127 C 0.14205(12) 0.31963(14) 0.25000(18) 0.0454(13) Uani 1 1 d . . .
H1G7 H 0.1378 0.3153 0.2162 0.068 Uiso 1 1 calc R . .
H1H7 H 0.1386 0.3435 0.2567 0.068 Uiso 1 1 calc R . .
H1I7 H 0.1265 0.3063 0.2693 0.068 Uiso 1 1 calc R . .
C128 C 0.25380(15) 0.27441(16) 0.1974(2) 0.0640(17) Uani 1 1 d . . .
H1G8 H 0.2476 0.2511 0.1906 0.096 Uiso 1 1 calc R . .
H1H8 H 0.2772 0.2753 0.2081 0.096 Uiso 1 1 calc R . .
H1I8 H 0.2512 0.2879 0.1685 0.096 Uiso 1 1 calc R . .
C129 C 0.23912(12) 0.31720(14) 0.36478(19) 0.0474(13) Uani 1 1 d . . .
H1G9 H 0.2597 0.3041 0.3688 0.071 Uiso 1 1 calc R . .
H1H9 H 0.2232 0.3114 0.3900 0.071 Uiso 1 1 calc R . .
H1I9 H 0.2444 0.3412 0.3666 0.071 Uiso 1 1 calc R . .
C131 C 0.13957(10) 0.48122(10) 0.36231(15) 0.0242(9) Uani 1 1 d . . .
C132 C 0.10900(10) 0.49242(10) 0.34292(15) 0.0270(9) Uani 1 1 d . . .
C133 C 0.10793(11) 0.52215(10) 0.31756(15) 0.0263(9) Uani 1 1 d . . .
H133 H 0.0873 0.5294 0.3041 0.032 Uiso 1 1 calc R . .
C134 C 0.13709(11) 0.54186(10) 0.31132(15) 0.0285(9) Uani 1 1 d . . .
C135 C 0.16683(10) 0.53042(10) 0.33073(15) 0.0263(9) Uani 1 1 d . . .
H135 H 0.1866 0.5432 0.3259 0.032 Uiso 1 1 calc R . .
C136 C 0.16899(10) 0.50101(10) 0.35702(15) 0.0262(9) Uani 1 1 d . . .
C137 C 0.07717(11) 0.47197(10) 0.34930(17) 0.0327(10) Uani 1 1 d . . .
H1J7 H 0.0587 0.4827 0.3319 0.049 Uiso 1 1 calc R . .
H1K7 H 0.0715 0.4708 0.3832 0.049 Uiso 1 1 calc R . .
H1L7 H 0.0807 0.4493 0.3369 0.049 Uiso 1 1 calc R . .
C138 C 0.13564(13) 0.57464(11) 0.28524(17) 0.0384(11) Uani 1 1 d . . .
H1J8 H 0.1344 0.5931 0.3082 0.058 Uiso 1 1 calc R . .
H1K8 H 0.1158 0.5751 0.2647 0.058 Uiso 1 1 calc R . .
H1L8 H 0.1558 0.5772 0.2657 0.058 Uiso 1 1 calc R . .
C139 C 0.20164(10) 0.49018(11) 0.37878(17) 0.0329(10) Uani 1 1 d . . .
H1J9 H 0.2086 0.4687 0.3649 0.049 Uiso 1 1 calc R . .
H1K9 H 0.1988 0.4876 0.4132 0.049 Uiso 1 1 calc R . .
H1L9 H 0.2188 0.5072 0.3724 0.049 Uiso 1 1 calc R . .
C141 C 0.10356(11) 0.41873(11) 0.59263(16) 0.0319(10) Uani 1 1 d . . .
C142 C 0.07366(14) 0.43438(13) 0.60723(19) 0.0475(13) Uani 1 1 d . . .
C143 C 0.07079(17) 0.44452(16) 0.6548(2) 0.0647(18) Uani 1 1 d . . .
H143 H 0.0509 0.4556 0.6647 0.078 Uiso 1 1 calc R . .
C144 C 0.09554(17) 0.43910(16) 0.6875(2) 0.0603(17) Uani 1 1 d . . .
C145 C 0.12456(15) 0.42294(16) 0.6727(2) 0.0552(15) Uani 1 1 d . . .
H145 H 0.1418 0.4188 0.6952 0.066 Uiso 1 1 calc R . .
C146 C 0.12911(12) 0.41266(13) 0.62617(17) 0.0398(12) Uani 1 1 d . . .
C147 C 0.04506(16) 0.44010(18) 0.5724(2) 0.072(2) Uani 1 1 d . . .
H1M7 H 0.0275 0.4535 0.5877 0.109 Uiso 1 1 calc R . .
H1N7 H 0.0357 0.4184 0.5625 0.109 Uiso 1 1 calc R . .
H1P7 H 0.0535 0.4521 0.5444 0.109 Uiso 1 1 calc R . .
C148 C 0.0918(2) 0.4510(2) 0.7390(2) 0.094(3) Uani 1 1 d . . .
H1M8 H 0.1108 0.4428 0.7579 0.141 Uiso 1 1 calc R . .
H1N8 H 0.0708 0.4423 0.7523 0.141 Uiso 1 1 calc R . .
H1P8 H 0.0915 0.4756 0.7398 0.141 Uiso 1 1 calc R . .
C149 C 0.16052(13) 0.39515(16) 0.6113(2) 0.0566(16) Uani 1 1 d . . .
H1M9 H 0.1731 0.3883 0.6396 0.085 Uiso 1 1 calc R . .
H1N9 H 0.1743 0.4104 0.5921 0.085 Uiso 1 1 calc R . .
H1P9 H 0.1548 0.3753 0.5925 0.085 Uiso 1 1 calc R . .
Fe2 Fe 0.123924(13) 0.866534(13) 0.69748(2) 0.01804(12) Uani 1 1 d . . .
N21 N 0.12258(8) 0.82079(8) 0.67112(12) 0.0199(7) Uani 1 1 d . . .
N22 N 0.10029(8) 0.85157(8) 0.75477(12) 0.0198(7) Uani 1 1 d . . .
N23 N 0.12494(8) 0.91230(8) 0.72346(12) 0.0229(7) Uani 1 1 d . . .
N24 N 0.14730(8) 0.88164(8) 0.64031(12) 0.0217(7) Uani 1 1 d . . .
N25 N 0.16829(9) 0.85387(9) 0.72822(13) 0.0291(8) Uani 1 1 d . . .
C21 C 0.19817(12) 0.86735(14) 0.72821(18) 0.0439(13) Uani 1 1 d . . .
N26 N 0.22067(9) 0.84454(10) 0.74738(15) 0.0367(9) Uani 1 1 d . . .
H26N H 0.2425 0.8475 0.7498 0.044 Uiso 1 1 calc R . .
C22 C 0.20333(13) 0.81621(14) 0.7622(2) 0.0488(13) Uani 1 1 d . . .
H22 H 0.2123 0.7970 0.7776 0.059 Uiso 1 1 calc R . .
C23 C 0.17167(13) 0.82144(14) 0.75029(18) 0.0421(12) Uani 1 1 d . . .
H23 H 0.1538 0.8061 0.7555 0.051 Uiso 1 1 calc R . .
C24 C 0.20759(14) 0.89958(14) 0.7093(2) 0.0553(15) Uani 1 1 d . . .
H24A H 0.2064 0.8990 0.6745 0.083 Uiso 1 1 calc R . .
H24B H 0.2306 0.9049 0.7192 0.083 Uiso 1 1 calc R . .
H24C H 0.1922 0.9168 0.7214 0.083 Uiso 1 1 calc R . .
N27 N 0.08042(8) 0.87561(8) 0.66240(13) 0.0225(7) Uani 1 1 d . . .
C25 C 0.05309(10) 0.89361(10) 0.67293(16) 0.0286(9) Uani 1 1 d . . .
N28 N 0.03109(8) 0.89206(9) 0.63613(13) 0.0287(8) Uani 1 1 d . . .
H28N H 0.0113 0.9019 0.6355 0.034 Uiso 1 1 calc R . .
C26 C 0.04415(11) 0.87282(11) 0.60004(17) 0.0321(10) Uani 1 1 d . . .
H26 H 0.0341 0.8676 0.5703 0.039 Uiso 1 1 calc R . .
C27 C 0.07457(11) 0.86288(11) 0.61651(16) 0.0302(10) Uani 1 1 d . . .
H27 H 0.0898 0.8492 0.5993 0.036 Uiso 1 1 calc R . .
C28 C 0.04619(11) 0.91325(12) 0.71579(18) 0.0367(11) Uani 1 1 d . . .
H28A H 0.0494 0.8991 0.7440 0.055 Uiso 1 1 calc R . .
H28B H 0.0230 0.9214 0.7149 0.055 Uiso 1 1 calc R . .
H28C H 0.0616 0.9324 0.7172 0.055 Uiso 1 1 calc R . .
C2A1 C 0.14083(9) 0.80831(9) 0.63285(14) 0.0203(8) Uani 1 1 d . . .
C2A2 C 0.10348(9) 0.79433(10) 0.68737(15) 0.0221(8) Uani 1 1 d . . .
C2A3 C 0.08341(9) 0.82141(10) 0.76070(15) 0.0219(8) Uani 1 1 d . . .
C2A4 C 0.09614(9) 0.86835(10) 0.79730(15) 0.0217(8) Uani 1 1 d . . .
C2A5 C 0.11867(10) 0.92243(10) 0.76986(15) 0.0248(9) Uani 1 1 d . . .
C2A6 C 0.13018(10) 0.94134(9) 0.69783(15) 0.0239(9) Uani 1 1 d . . .
C2A7 C 0.15054(10) 0.91434(10) 0.62518(15) 0.0231(9) Uani 1 1 d . . .
C2A8 C 0.16297(9) 0.86245(10) 0.60628(14) 0.0214(8) Uani 1 1 d . . .
C2B1 C 0.13259(10) 0.77349(10) 0.62526(15) 0.0246(9) Uani 1 1 d . . .
H2B1 H 0.1418 0.7591 0.6018 0.030 Uiso 1 1 calc R . .
C2B2 C 0.10883(10) 0.76526(10) 0.65854(15) 0.0258(9) Uani 1 1 d . . .
H2B2 H 0.0979 0.7442 0.6618 0.031 Uiso 1 1 calc R . .
C2B3 C 0.06850(9) 0.81973(9) 0.80707(15) 0.0200(8) Uani 1 1 d . . .
H2B3 H 0.0552 0.8020 0.8194 0.024 Uiso 1 1 calc R . .
C2B4 C 0.07706(9) 0.84857(9) 0.83007(15) 0.0217(8) Uani 1 1 d . . .
H2B4 H 0.0714 0.8544 0.8618 0.026 Uiso 1 1 calc R . .
C2B5 C 0.12121(12) 0.95847(11) 0.77368(17) 0.0327(10) Uani 1 1 d . . .
H2B5 H 0.1192 0.9714 0.8019 0.039 Uiso 1 1 calc R . .
C2B6 C 0.12700(11) 0.97010(10) 0.72944(16) 0.0282(9) Uani 1 1 d . . .
H2B6 H 0.1287 0.9930 0.7204 0.034 Uiso 1 1 calc R . .
C2B7 C 0.16870(10) 0.91541(10) 0.58137(15) 0.0268(9) Uani 1 1 d . . .
H2B7 H 0.1735 0.9349 0.5631 0.032 Uiso 1 1 calc R . .
C2B8 C 0.17778(10) 0.88372(10) 0.57076(16) 0.0254(9) Uani 1 1 d . . .
H2B8 H 0.1914 0.8768 0.5448 0.031 Uiso 1 1 calc R . .
C2M1 C 0.08376(10) 0.79506(9) 0.72850(14) 0.0216(8) Uani 1 1 d . . .
C2M2 C 0.10691(10) 0.90154(9) 0.80596(15) 0.0225(8) Uani 1 1 d . . .
C2M3 C 0.14032(10) 0.94240(10) 0.65071(15) 0.0250(9) Uani 1 1 d . . .
C2M4 C 0.16150(9) 0.82721(9) 0.60355(14) 0.0212(8) Uani 1 1 d . . .
C211 C 0.06267(10) 0.76480(10) 0.74058(15) 0.0233(9) Uani 1 1 d . . .
C212 C 0.02928(10) 0.76394(10) 0.72447(14) 0.0234(8) Uani 1 1 d . . .
C213 C 0.00931(10) 0.73703(10) 0.73739(15) 0.0260(9) Uani 1 1 d . . .
H213 H -0.0132 0.7362 0.7264 0.031 Uiso 1 1 calc R . .
C214 C 0.02127(11) 0.71119(10) 0.76590(15) 0.0280(9) Uani 1 1 d . . .
C215 C 0.05431(10) 0.71312(10) 0.78230(15) 0.0253(9) Uani 1 1 d . . .
H215 H 0.0626 0.6961 0.8028 0.030 Uiso 1 1 calc R . .
C216 C 0.07537(10) 0.73967(9) 0.76913(15) 0.0248(9) Uani 1 1 d . . .
C217 C 0.01595(10) 0.79182(10) 0.69398(16) 0.0276(9) Uani 1 1 d . . .
H2D7 H 0.0276 0.7918 0.6633 0.041 Uiso 1 1 calc R . .
H2E7 H 0.0197 0.8134 0.7099 0.041 Uiso 1 1 calc R . .
H2F7 H -0.0081 0.7886 0.6888 0.041 Uiso 1 1 calc R . .
C218 C -0.00103(13) 0.68242(11) 0.78037(18) 0.0397(12) Uani 1 1 d . . .
H2D8 H -0.0209 0.6912 0.7967 0.060 Uiso 1 1 calc R . .
H2E8 H 0.0113 0.6675 0.8019 0.060 Uiso 1 1 calc R . .
H2F8 H -0.0079 0.6699 0.7520 0.060 Uiso 1 1 calc R . .
C219 C 0.11085(10) 0.74040(10) 0.78616(16) 0.0287(9) Uani 1 1 d . . .
H2D9 H 0.1260 0.7406 0.7587 0.043 Uiso 1 1 calc R . .
H2E9 H 0.1153 0.7205 0.8056 0.043 Uiso 1 1 calc R . .
H2F9 H 0.1145 0.7606 0.8053 0.043 Uiso 1 1 calc R . .
C221 C 0.10260(11) 0.91429(11) 0.85582(16) 0.0304(10) Uani 1 1 d . . .
C222 C 0.12848(12) 0.90925(13) 0.88842(19) 0.0428(12) Uani 1 1 d . . .
C223 C 0.12299(14) 0.91815(16) 0.93635(19) 0.0541(15) Uani 1 1 d . . .
H223 H 0.1404 0.9142 0.9587 0.065 Uiso 1 1 calc R . .
C224 C 0.09373(14) 0.93224(14) 0.95206(19) 0.0483(13) Uani 1 1 d . . .
C225 C 0.06806(13) 0.93707(11) 0.91922(17) 0.0386(11) Uani 1 1 d . . .
H225 H 0.0474 0.9464 0.9295 0.046 Uiso 1 1 calc R . .
C226 C 0.07214(12) 0.92831(11) 0.87081(17) 0.0343(10) Uani 1 1 d . . .
C227 C 0.16106(13) 0.89248(19) 0.8736(2) 0.0684(19) Uani 1 1 d . . .
H2G7 H 0.1561 0.8730 0.8534 0.103 Uiso 1 1 calc R . .
H2H7 H 0.1733 0.8851 0.9020 0.103 Uiso 1 1 calc R . .
H2I7 H 0.1749 0.9085 0.8558 0.103 Uiso 1 1 calc R . .
C228 C 0.08759(17) 0.94113(18) 1.0030(2) 0.0683(19) Uani 1 1 d . . .
H2G8 H 0.1037 0.9292 1.0233 0.103 Uiso 1 1 calc R . .
H2H8 H 0.0647 0.9346 1.0119 0.103 Uiso 1 1 calc R . .
H2I8 H 0.0903 0.9654 1.0073 0.103 Uiso 1 1 calc R . .
C229 C 0.04401(14) 0.93354(16) 0.8374(2) 0.0564(16) Uani 1 1 d . . .
H2G9 H 0.0512 0.9486 0.8117 0.085 Uiso 1 1 calc R . .
H2H9 H 0.0250 0.9436 0.8544 0.085 Uiso 1 1 calc R . .
H2I9 H 0.0372 0.9119 0.8239 0.085 Uiso 1 1 calc R . .
C231 C 0.14061(10) 0.97575(10) 0.62499(15) 0.0266(9) Uani 1 1 d . . .
C232 C 0.16966(11) 0.99533(10) 0.62167(16) 0.0295(10) Uani 1 1 d . . .
C233 C 0.16861(12) 1.02487(10) 0.59491(17) 0.0344(11) Uani 1 1 d . . .
H233 H 0.1884 1.0381 0.5925 0.041 Uiso 1 1 calc R . .
C234 C 0.14024(12) 1.03555(10) 0.57194(17) 0.0344(11) Uani 1 1 d . . .
C235 C 0.11150(12) 1.01564(10) 0.57540(16) 0.0339(10) Uani 1 1 d . . .
H235 H 0.0916 1.0225 0.5595 0.041 Uiso 1 1 calc R . .
C236 C 0.11137(11) 0.98593(10) 0.60162(16) 0.0293(9) Uani 1 1 d . . .
C237 C 0.20154(11) 0.98467(12) 0.64782(19) 0.0377(11) Uani 1 1 d . . .
H2J7 H 0.1961 0.9794 0.6810 0.057 Uiso 1 1 calc R . .
H2K7 H 0.2179 1.0030 0.6469 0.057 Uiso 1 1 calc R . .
H2L7 H 0.2111 0.9648 0.6324 0.057 Uiso 1 1 calc R . .
C238 C 0.13978(15) 1.06725(12) 0.5438(2) 0.0489(13) Uani 1 1 d . . .
H2J8 H 0.1412 1.0865 0.5654 0.073 Uiso 1 1 calc R . .
H2K8 H 0.1189 1.0686 0.5255 0.073 Uiso 1 1 calc R . .
H2L8 H 0.1589 1.0675 0.5219 0.073 Uiso 1 1 calc R . .
C239 C 0.07976(11) 0.96499(11) 0.60368(18) 0.0358(11) Uani 1 1 d . . .
H2J9 H 0.0631 0.9741 0.5815 0.054 Uiso 1 1 calc R . .
H2K9 H 0.0707 0.9655 0.6361 0.054 Uiso 1 1 calc R . .
H2L9 H 0.0850 0.9418 0.5948 0.054 Uiso 1 1 calc R . .
C241 C 0.18068(10) 0.81073(9) 0.56507(15) 0.0238(9) Uani 1 1 d . . .
C242 C 0.17009(11) 0.81249(12) 0.51797(17) 0.0324(10) Uani 1 1 d . . .
C243 C 0.19021(12) 0.80033(12) 0.48139(17) 0.0367(11) Uani 1 1 d . . .
H243 H 0.1828 0.8022 0.4494 0.044 Uiso 1 1 calc R . .
C244 C 0.22085(11) 0.78551(12) 0.49079(18) 0.0355(11) Uani 1 1 d . . .
C245 C 0.23070(10) 0.78207(11) 0.53763(18) 0.0333(11) Uani 1 1 d . . .
H245 H 0.2514 0.7712 0.5445 0.040 Uiso 1 1 calc R . .
C246 C 0.21097(10) 0.79418(10) 0.57574(16) 0.0262(9) Uani 1 1 d . . .
C247 C 0.13640(11) 0.82764(14) 0.50528(18) 0.0408(12) Uani 1 1 d . . .
H2M7 H 0.1189 0.8176 0.5252 0.061 Uiso 1 1 calc R . .
H2N7 H 0.1315 0.8232 0.4717 0.061 Uiso 1 1 calc R . .
H2P7 H 0.1370 0.8519 0.5107 0.061 Uiso 1 1 calc R . .
C248 C 0.24316(14) 0.77428(16) 0.4500(2) 0.0583(16) Uani 1 1 d . . .
H2M8 H 0.2606 0.7912 0.4444 0.088 Uiso 1 1 calc R . .
H2N8 H 0.2296 0.7716 0.4212 0.088 Uiso 1 1 calc R . .
H2P8 H 0.2537 0.7528 0.4581 0.088 Uiso 1 1 calc R . .
C249 C 0.22217(11) 0.78893(11) 0.62602(17) 0.0328(10) Uani 1 1 d . . .
H2M9 H 0.2163 0.8086 0.6451 0.049 Uiso 1 1 calc R . .
H2N9 H 0.2465 0.7856 0.6267 0.049 Uiso 1 1 calc R . .
H2P9 H 0.2110 0.7691 0.6392 0.049 Uiso 1 1 calc R . .
Fe3 Fe -0.108585(15) 0.116708(15) 0.16998(2) 0.02888(15) Uani 1 1 d . . .
N35A N -0.06338(12) 0.10477(12) 0.1338(2) 0.0345(19) Uiso 0.548(8) 1 d PG A 1
C31A C -0.05194(11) 0.07442(10) 0.12318(18) 0.050(3) Uiso 0.548(8) 1 d PG A 1
N36A N -0.02112(12) 0.07756(12) 0.1021(2) 0.040(2) Uiso 0.548(8) 1 d PG A 1
C32A C -0.01279(13) 0.11052(14) 0.0994(3) 0.060(3) Uiso 0.548(8) 1 d PG A 1
C33A C -0.03898(15) 0.12733(10) 0.1188(3) 0.054(3) Uiso 0.548(8) 1 d PG A 1
C34A C -0.06712(19) 0.04121(13) 0.1324(3) 0.061(3) Uiso 0.548(8) 1 d PG A 1
N35B N -0.06487(13) 0.08842(17) 0.1436(3) 0.032(2) Uiso 0.452(8) 1 d PGU A 2
C31B C -0.03673(14) 0.10049(13) 0.1250(2) 0.047(3) Uiso 0.452(8) 1 d PGU A 2
N36B N -0.01374(15) 0.07501(17) 0.1220(4) 0.052(3) Uiso 0.452(8) 1 d PGU A 2
C32B C -0.0275(2) 0.04631(14) 0.1391(4) 0.097(6) Uiso 0.452(8) 1 d PGU A 2
C33B C -0.05918(19) 0.05461(16) 0.1523(3) 0.061(4) Uiso 0.452(8) 1 d PGU A 2
C34B C -0.0284(3) 0.13510(16) 0.1104(4) 0.073(5) Uiso 0.452(8) 1 d PGU A 2
N31 N -0.08908(9) 0.13321(8) 0.23394(12) 0.0266(8) Uani 1 1 d . A .
N32 N -0.10583(9) 0.16603(8) 0.14568(13) 0.0315(9) Uani 1 1 d . A .
N33 N -0.14378(8) 0.10734(8) 0.11768(12) 0.0239(7) Uani 1 1 d . A .
N34 N -0.12565(8) 0.07399(8) 0.20507(12) 0.0246(7) Uani 1 1 d . A .
C3A1 C -0.08360(10) 0.11334(10) 0.27343(15) 0.0251(9) Uani 1 1 d . . .
C3A2 C -0.07465(10) 0.16381(10) 0.24283(16) 0.0280(10) Uani 1 1 d . . .
C3A3 C -0.08910(11) 0.19227(10) 0.16640(16) 0.0308(10) Uani 1 1 d . . .
C3A4 C -0.11706(11) 0.17749(11) 0.10248(15) 0.0286(9) Uani 1 1 d . . .
C3A5 C -0.14987(10) 0.12704(10) 0.07857(14) 0.0232(9) Uani 1 1 d . . .
C3A6 C -0.16198(9) 0.07872(9) 0.11199(15) 0.0231(9) Uani 1 1 d . . .
C3A7 C -0.14634(10) 0.04971(10) 0.18693(15) 0.0260(9) Uani 1 1 d . . .
C3A8 C -0.11556(10) 0.06263(10) 0.24902(16) 0.0264(9) Uani 1 1 d . . .
C3B1 C -0.06430(9) 0.13265(9) 0.30817(16) 0.0244(9) Uani 1 1 d . A .
H3B1 H -0.0568 0.1250 0.3384 0.029 Uiso 1 1 calc R . .
C3B2 C -0.05914(10) 0.16352(10) 0.28922(15) 0.0247(9) Uani 1 1 d . A .
H3B2 H -0.0475 0.1816 0.3038 0.030 Uiso 1 1 calc R . .
C3B3 C -0.08958(12) 0.22087(11) 0.13521(17) 0.0355(11) Uani 1 1 d . A .
H3B3 H -0.0798 0.2422 0.1412 0.043 Uiso 1 1 calc R . .
C3B4 C -0.10654(11) 0.21171(11) 0.09614(17) 0.0332(10) Uani 1 1 d . A .
H3B4 H -0.1108 0.2254 0.0691 0.040 Uiso 1 1 calc R . .
C3B5 C -0.17280(10) 0.10995(10) 0.04725(15) 0.0261(9) Uani 1 1 d . A .
H3B5 H -0.1811 0.1181 0.0177 0.031 Uiso 1 1 calc R . .
C3B6 C -0.18031(10) 0.08050(10) 0.06743(15) 0.0252(9) Uani 1 1 d . A .
H3B6 H -0.1949 0.0639 0.0549 0.030 Uiso 1 1 calc R . .
C3B7 C -0.14850(11) 0.02214(10) 0.21971(16) 0.0291(9) Uani 1 1 d . A .
H3B7 H -0.1608 0.0020 0.2152 0.035 Uiso 1 1 calc R . .
C3B8 C -0.12988(11) 0.03022(10) 0.25802(16) 0.0283(10) Uani 1 1 d . A .
H3B8 H -0.1268 0.0170 0.2858 0.034 Uiso 1 1 calc R . .
C3M1 C -0.07384(11) 0.19104(10) 0.21174(16) 0.0297(10) Uani 1 1 d . A .
C3M2 C -0.13696(10) 0.15951(10) 0.07055(14) 0.0247(9) Uani 1 1 d . A .
C3M3 C -0.16329(9) 0.05121(10) 0.14352(15) 0.0230(8) Uani 1 1 d . A .
C3M4 C -0.09519(10) 0.08072(10) 0.28139(15) 0.0243(9) Uani 1 1 d . A .
C311 C -0.05720(11) 0.22257(10) 0.22996(15) 0.0277(9) Uani 1 1 d . . .
C312 C -0.07626(11) 0.24608(11) 0.25551(18) 0.0350(11) Uani 1 1 d . A .
C313 C -0.06032(12) 0.27379(11) 0.27474(19) 0.0368(11) Uani 1 1 d . . .
H313 H -0.0732 0.2896 0.2923 0.044 Uiso 1 1 calc R A .
C314 C -0.02574(11) 0.27927(10) 0.26905(17) 0.0324(10) Uani 1 1 d . A .
C315 C -0.00760(11) 0.25589(10) 0.24291(16) 0.0320(10) Uani 1 1 d . . .
H315 H 0.0158 0.2591 0.2386 0.038 Uiso 1 1 calc R A .
C316 C -0.02300(12) 0.22792(11) 0.22295(17) 0.0340(10) Uani 1 1 d . A .
C317 C -0.11377(13) 0.24147(13) 0.2602(3) 0.0607(18) Uani 1 1 d . . .
H3D7 H -0.1230 0.2593 0.2804 0.091 Uiso 1 1 calc R A .
H3E7 H -0.1185 0.2196 0.2747 0.091 Uiso 1 1 calc R . .
H3F7 H -0.1242 0.2425 0.2287 0.091 Uiso 1 1 calc R . .
C318 C -0.00855(13) 0.30975(12) 0.28969(19) 0.0435(12) Uani 1 1 d . . .
H3D8 H 0.0131 0.3032 0.3032 0.065 Uiso 1 1 calc R A .
H3E8 H -0.0226 0.3194 0.3148 0.065 Uiso 1 1 calc R . .
H3F8 H -0.0050 0.3264 0.2645 0.065 Uiso 1 1 calc R . .
C319 C -0.00249(14) 0.20329(13) 0.1943(2) 0.0526(14) Uani 1 1 d . . .
H3D9 H 0.0201 0.2123 0.1896 0.079 Uiso 1 1 calc R A .
H3E9 H -0.0132 0.1997 0.1633 0.079 Uiso 1 1 calc R . .
H3F9 H -0.0011 0.1819 0.2115 0.079 Uiso 1 1 calc R . .
C321 C -0.14432(11) 0.17461(9) 0.02228(15) 0.0256(9) Uani 1 1 d . . .
C322 C -0.12032(12) 0.17170(13) -0.01346(18) 0.0391(11) Uani 1 1 d . A .
C323 C -0.12644(14) 0.18488(14) -0.05813(19) 0.0494(14) Uani 1 1 d . . .
H323 H -0.1098 0.1831 -0.0822 0.059 Uiso 1 1 calc R A .
C324 C -0.15615(15) 0.20051(13) -0.06815(19) 0.0506(15) Uani 1 1 d . A .
C325 C -0.17970(13) 0.20284(11) -0.03275(19) 0.0404(12) Uani 1 1 d . . .
H325 H -0.2004 0.2136 -0.0397 0.048 Uiso 1 1 calc R A .
C326 C -0.17475(12) 0.19007(11) 0.01302(17) 0.0347(11) Uani 1 1 d . A .
C327 C -0.08690(13) 0.15353(17) -0.0042(2) 0.0600(16) Uani 1 1 d . . .
H3G7 H -0.0771 0.1464 -0.0346 0.090 Uiso 1 1 calc R A .
H3H7 H -0.0909 0.1338 0.0158 0.090 Uiso 1 1 calc R . .
H3I7 H -0.0714 0.1688 0.0120 0.090 Uiso 1 1 calc R . .
C328 C -0.1615(2) 0.21433(19) -0.1185(2) 0.083(2) Uani 1 1 d . . .
H3G8 H -0.1492 0.2355 -0.1220 0.125 Uiso 1 1 calc R A .
H3H8 H -0.1855 0.2183 -0.1237 0.125 Uiso 1 1 calc R . .
H3I8 H -0.1533 0.1981 -0.1418 0.125 Uiso 1 1 calc R . .
C329 C -0.20140(13) 0.19324(13) 0.0493(2) 0.0480(14) Uani 1 1 d . . .
H3G9 H -0.2124 0.1715 0.0537 0.072 Uiso 1 1 calc R A .
H3H9 H -0.2180 0.2098 0.0387 0.072 Uiso 1 1 calc R . .
H3I9 H -0.1915 0.2006 0.0794 0.072 Uiso 1 1 calc R . .
C331 C -0.18618(10) 0.02296(10) 0.13025(14) 0.0239(9) Uani 1 1 d . . .
C332 C -0.17558(10) -0.00221(10) 0.09824(15) 0.0256(9) Uani 1 1 d . A .
C333 C -0.19802(10) -0.02752(10) 0.08571(16) 0.0286(9) Uani 1 1 d . . .
H333 H -0.1911 -0.0443 0.0639 0.034 Uiso 1 1 calc R A .
C334 C -0.23029(11) -0.02879(10) 0.10436(15) 0.0286(10) Uani 1 1 d . A .
C335 C -0.24044(10) -0.00383(10) 0.13548(15) 0.0249(9) Uani 1 1 d . . .
H335 H -0.2626 -0.0044 0.1480 0.030 Uiso 1 1 calc R A .
C336 C -0.21895(10) 0.02228(10) 0.14896(15) 0.0243(9) Uani 1 1 d . A .
C337 C -0.14062(11) -0.00220(11) 0.07737(18) 0.0357(11) Uani 1 1 d . . .
H3J7 H -0.1379 -0.0217 0.0564 0.054 Uiso 1 1 calc R A .
H3K7 H -0.1241 -0.0033 0.1031 0.054 Uiso 1 1 calc R . .
H3L7 H -0.1372 0.0184 0.0590 0.054 Uiso 1 1 calc R . .
C338 C -0.25332(12) -0.05775(11) 0.09304(18) 0.0367(11) Uani 1 1 d . . .
H3J8 H -0.2558 -0.0598 0.0585 0.055 Uiso 1 1 calc R A .
H3K8 H -0.2753 -0.0538 0.1075 0.055 Uiso 1 1 calc R . .
H3L8 H -0.2438 -0.0785 0.1058 0.055 Uiso 1 1 calc R . .
C339 C -0.23042(11) 0.04861(11) 0.18353(16) 0.0309(10) Uani 1 1 d . . .
H3J9 H -0.2547 0.0468 0.1881 0.046 Uiso 1 1 calc R A .
H3K9 H -0.2250 0.0709 0.1710 0.046 Uiso 1 1 calc R . .
H3L9 H -0.2190 0.0454 0.2141 0.046 Uiso 1 1 calc R . .
C341 C -0.08512(10) 0.06359(10) 0.32635(16) 0.0264(9) Uani 1 1 d . . .
C342 C -0.10558(12) 0.06494(11) 0.36649(17) 0.0355(11) Uani 1 1 d . A .
C343 C -0.09512(14) 0.04960(12) 0.40857(18) 0.0429(12) Uani 1 1 d . . .
H343 H -0.1091 0.0510 0.4359 0.052 Uiso 1 1 calc R A .
C344 C -0.06550(14) 0.03273(11) 0.41162(18) 0.0414(13) Uani 1 1 d . A .
C345 C -0.04522(13) 0.03078(11) 0.3713(2) 0.0428(13) Uani 1 1 d . . .
H345 H -0.0248 0.0186 0.3728 0.051 Uiso 1 1 calc R A .
C346 C -0.05457(11) 0.04657(10) 0.32847(18) 0.0343(11) Uani 1 1 d . A .
C347 C -0.13831(14) 0.08385(15) 0.3655(2) 0.0559(15) Uani 1 1 d . . .
H3M7 H -0.1554 0.0702 0.3497 0.084 Uiso 1 1 calc R A .
H3N7 H -0.1353 0.1049 0.3481 0.084 Uiso 1 1 calc R . .
H3P7 H -0.1454 0.0887 0.3982 0.084 Uiso 1 1 calc R . .
C348 C -0.05383(19) 0.01603(15) 0.4571(2) 0.072(2) Uani 1 1 d . . .
H3M8 H -0.0685 0.0228 0.4834 0.109 Uiso 1 1 calc R A .
H3N8 H -0.0307 0.0229 0.4640 0.109 Uiso 1 1 calc R . .
H3P8 H -0.0547 -0.0084 0.4533 0.109 Uiso 1 1 calc R . .
C349 C -0.03156(13) 0.04442(13) 0.2862(2) 0.0473(13) Uani 1 1 d . . .
H3M9 H -0.0446 0.0388 0.2578 0.071 Uiso 1 1 calc R A .
H3N9 H -0.0146 0.0270 0.2918 0.071 Uiso 1 1 calc R . .
H3L9 H -0.0204 0.0661 0.2815 0.071 Uiso 1 1 calc R . .
Fe4A Fe -0.12170(2) 0.36708(3) 0.55615(3) 0.0247(2) Uani 0.68 1 d P B 1
N45A N -0.13832(9) 0.31952(9) 0.52756(17) 0.0379(14) Uiso 0.68 1 d PG B 1
C41A C -0.16638(8) 0.30209(8) 0.53342(12) 0.0359(16) Uiso 0.68 1 d PG B 1
N46A N -0.16161(10) 0.27038(8) 0.51579(19) 0.0529(17) Uiso 0.68 1 d PG B 1
C42A C -0.13000(11) 0.26772(10) 0.4983(2) 0.061(2) Uiso 0.68 1 d PG B 1
C43A C -0.11560(8) 0.29809(12) 0.50570(19) 0.052(2) Uiso 0.68 1 d PG B 1
C44A C -0.19894(9) 0.31269(13) 0.5536(2) 0.0420(17) Uiso 0.68 1 d PG B 1
Fe4B Fe -0.11264(5) 0.38494(6) 0.56732(7) 0.0229(4) Uani 0.32 1 d P B 2
N45B N -0.0875(3) 0.4281(2) 0.5930(5) 0.058(4) Uiso 0.32 1 d PG B 2
C41B C -0.0999(2) 0.4554(2) 0.6136(3) 0.064(5) Uiso 0.32 1 d PG B 2
N46B N -0.0740(3) 0.4769(2) 0.6235(5) 0.062(4) Uiso 0.32 1 d PG B 2
C42B C -0.0446(2) 0.4629(3) 0.6092(6) 0.096(8) Uiso 0.32 1 d PG B 2
C43B C -0.0531(2) 0.4328(3) 0.5901(5) 0.054(5) Uiso 0.32 1 d PG B 2
C44B C -0.1349(2) 0.4635(4) 0.6267(6) 0.059(5) Uiso 0.32 1 d PG B 2
Cl4 Cl -0.1153(3) 0.4716(3) 0.6338(4) 0.089(3) Uiso 0.20 1 d PD C 3
Cl5 Cl -0.0535(3) 0.4395(4) 0.6109(6) 0.124(5) Uiso 0.20 1 d PD C 3
C10S C -0.0969(5) 0.4390(8) 0.6041(15) 0.091(12) Uiso 0.20 1 d PD C 3
N41 N -0.16310(9) 0.38547(9) 0.59234(13) 0.0296(8) Uani 1 1 d . . .
N42 N -0.10312(8) 0.35051(8) 0.62057(12) 0.0235(7) Uani 1 1 d . . .
N43 N -0.07234(8) 0.36460(9) 0.52983(13) 0.0268(8) Uani 1 1 d . . .
N44 N -0.13184(8) 0.40094(8) 0.50255(12) 0.0255(8) Uani 1 1 d . . .
C4A1 C -0.18894(10) 0.40384(11) 0.57297(16) 0.0305(10) Uani 1 1 d . B .
C4A2 C -0.17248(10) 0.37781(10) 0.63838(15) 0.0277(9) Uani 1 1 d . B .
C4A3 C -0.12105(10) 0.34698(10) 0.66172(15) 0.0249(9) Uani 1 1 d . B .
C4A4 C -0.07288(9) 0.33390(9) 0.62765(14) 0.0197(8) Uani 1 1 d . B .
C4A5 C -0.04631(10) 0.34625(10) 0.54950(14) 0.0236(9) Uani 1 1 d . B .
C4A6 C -0.06151(10) 0.37553(10) 0.48669(15) 0.0256(9) Uani 1 1 d . B .
C4A7 C -0.11246(10) 0.40788(10) 0.46311(14) 0.0229(9) Uani 1 1 d . B .
C4A8 C -0.16194(10) 0.41684(10) 0.49562(15) 0.0257(9) Uani 1 1 d . B .
C4B1 C -0.21573(11) 0.40688(12) 0.60691(17) 0.0384(12) Uani 1 1 d . . .
H4B1 H -0.2366 0.4179 0.6021 0.046 Uiso 1 1 calc R B .
C4B2 C -0.20545(12) 0.39100(12) 0.64712(17) 0.0398(12) Uani 1 1 d . B .
H4B2 H -0.2178 0.3890 0.6759 0.048 Uiso 1 1 calc R . .
C4B3 C -0.10151(10) 0.32780(9) 0.69579(15) 0.0227(8) Uani 1 1 d . . .
H4B3 H -0.1081 0.3218 0.7272 0.027 Uiso 1 1 calc R B .
C4B4 C -0.07205(10) 0.31998(10) 0.67433(15) 0.0238(9) Uani 1 1 d . B .
H4B4 H -0.0541 0.3075 0.6879 0.029 Uiso 1 1 calc R . .
C4B5 C -0.01886(10) 0.34498(11) 0.51640(16) 0.0296(10) Uani 1 1 d . . .
H4B5 H 0.0019 0.3338 0.5210 0.036 Uiso 1 1 calc R B .
C4B6 C -0.02817(10) 0.36275(11) 0.47743(16) 0.0295(10) Uani 1 1 d . B .
H4B6 H -0.0153 0.3662 0.4494 0.035 Uiso 1 1 calc R . .
C4B7 C -0.13068(9) 0.42886(10) 0.43118(15) 0.0230(8) Uani 1 1 d . . .
H4B7 H -0.1227 0.4375 0.4018 0.028 Uiso 1 1 calc R B .
C4B8 C -0.16118(10) 0.43426(10) 0.45013(15) 0.0244(9) Uani 1 1 d . B .
H4B8 H -0.1789 0.4470 0.4364 0.029 Uiso 1 1 calc R . .
C4M1 C -0.15345(10) 0.35940(10) 0.67057(15) 0.0265(9) Uani 1 1 d . . .
C4M2 C -0.04651(9) 0.33156(10) 0.59493(15) 0.0230(9) Uani 1 1 d . . .
C4M3 C -0.07969(10) 0.39628(10) 0.45541(15) 0.0256(9) Uani 1 1 d . . .
C4M4 C -0.18882(10) 0.41787(10) 0.52755(15) 0.0276(9) Uani 1 1 d . . .
C411 C -0.16709(11) 0.35241(11) 0.71960(16) 0.0302(10) Uani 1 1 d . B .
C412 C -0.16065(12) 0.37561(12) 0.75646(17) 0.0373(11) Uani 1 1 d . . .
C413 C -0.17185(14) 0.36753(13) 0.80192(19) 0.0476(13) Uani 1 1 d . B .
H413 H -0.1677 0.3830 0.8269 0.057 Uiso 1 1 calc R . .
C414 C -0.18845(15) 0.33858(16) 0.8125(2) 0.0575(17) Uani 1 1 d . . .
C415 C -0.19461(13) 0.31642(15) 0.7759(2) 0.0495(14) Uani 1 1 d . B .
H415 H -0.2063 0.2962 0.7826 0.059 Uiso 1 1 calc R . .
C416 C -0.18419(12) 0.32273(13) 0.72916(18) 0.0398(12) Uani 1 1 d . . .
C417 C -0.14271(17) 0.40780(12) 0.7462(2) 0.0579(16) Uani 1 1 d . B .
H4D7 H -0.1574 0.4226 0.7278 0.087 Uiso 1 1 calc R . .
H4E7 H -0.1223 0.4031 0.7279 0.087 Uiso 1 1 calc R . .
H4F7 H -0.1367 0.4187 0.7763 0.087 Uiso 1 1 calc R . .
C418 C -0.20030(18) 0.32963(19) 0.8618(2) 0.074(2) Uani 1 1 d . B .
H4D8 H -0.2249 0.3290 0.8623 0.111 Uiso 1 1 calc R . .
H4E8 H -0.1923 0.3465 0.8845 0.111 Uiso 1 1 calc R . .
H4F8 H -0.1914 0.3076 0.8706 0.111 Uiso 1 1 calc R . .
C419 C -0.19048(15) 0.29751(15) 0.6904(2) 0.0561(15) Uani 1 1 d . B .
H4D9 H -0.2022 0.3084 0.6639 0.084 Uiso 1 1 calc R . .
H4E9 H -0.2043 0.2792 0.7029 0.084 Uiso 1 1 calc R . .
H4F9 H -0.1690 0.2885 0.6791 0.084 Uiso 1 1 calc R . .
C421 C -0.01587(9) 0.31236(10) 0.60996(14) 0.0214(8) Uani 1 1 d . B .
C422 C -0.01228(10) 0.27885(10) 0.59544(15) 0.0252(9) Uani 1 1 d . . .
C423 C 0.01645(10) 0.26161(11) 0.61010(15) 0.0274(9) Uani 1 1 d . B .
H423 H 0.0193 0.2390 0.6004 0.033 Uiso 1 1 calc R . .
C424 C 0.04073(10) 0.27613(11) 0.63795(15) 0.0273(9) Uani 1 1 d . . .
C425 C 0.03647(10) 0.30882(12) 0.65188(15) 0.0298(10) Uani 1 1 d . B .
H425 H 0.0529 0.3189 0.6717 0.036 Uiso 1 1 calc R . .
C426 C 0.00871(10) 0.32782(10) 0.63780(14) 0.0239(9) Uani 1 1 d . . .
C427 C -0.03878(11) 0.26176(11) 0.56615(17) 0.0315(10) Uani 1 1 d . B .
H4G7 H -0.0376 0.2699 0.5333 0.047 Uiso 1 1 calc R . .
H4H7 H -0.0610 0.2668 0.5794 0.047 Uiso 1 1 calc R . .
H4I7 H -0.0351 0.2375 0.5667 0.047 Uiso 1 1 calc R . .
C428 C 0.07151(11) 0.25595(13) 0.65293(18) 0.0418(12) Uani 1 1 d . B .
H4G8 H 0.0896 0.2596 0.6299 0.063 Uiso 1 1 calc R . .
H4H8 H 0.0658 0.2320 0.6539 0.063 Uiso 1 1 calc R . .
H4I8 H 0.0789 0.2633 0.6846 0.063 Uiso 1 1 calc R . .
C429 C 0.00593(11) 0.36425(11) 0.65277(18) 0.0344(10) Uani 1 1 d . B .
H4G9 H 0.0046 0.3785 0.6244 0.052 Uiso 1 1 calc R . .
H4H9 H 0.0257 0.3705 0.6715 0.052 Uiso 1 1 calc R . .
H4I9 H -0.0143 0.3673 0.6721 0.052 Uiso 1 1 calc R . .
C431 C -0.06217(10) 0.40840(10) 0.41130(15) 0.0249(9) Uani 1 1 d . B .
C432 C -0.06425(11) 0.38992(11) 0.36879(16) 0.0302(10) Uani 1 1 d . . .
C433 C -0.04759(10) 0.40188(11) 0.32853(16) 0.0300(10) Uani 1 1 d . B .
H433 H -0.0490 0.3895 0.2997 0.036 Uiso 1 1 calc R . .
C434 C -0.02903(10) 0.43123(12) 0.32917(17) 0.0331(10) Uani 1 1 d . . .
C435 C -0.02754(11) 0.44918(11) 0.37166(17) 0.0337(10) Uani 1 1 d . B .
H435 H -0.0150 0.4694 0.3727 0.040 Uiso 1 1 calc R . .
C436 C -0.04396(10) 0.43827(10) 0.41276(16) 0.0276(9) Uani 1 1 d . . .
C437 C -0.08412(14) 0.35799(12) 0.36660(19) 0.0456(13) Uani 1 1 d . B .
H4J7 H -0.0875 0.3516 0.3333 0.068 Uiso 1 1 calc R . .
H4K7 H -0.1060 0.3614 0.3819 0.068 Uiso 1 1 calc R . .
H4L7 H -0.0719 0.3402 0.3832 0.068 Uiso 1 1 calc R . .
C438 C -0.01032(12) 0.44327(14) 0.28634(18) 0.0461(13) Uani 1 1 d . B .
H4J8 H 0.0137 0.4391 0.2906 0.069 Uiso 1 1 calc R . .
H4K8 H -0.0141 0.4674 0.2822 0.069 Uiso 1 1 calc R . .
H4L8 H -0.0183 0.4313 0.2581 0.069 Uiso 1 1 calc R . .
C439 C -0.04213(12) 0.45874(12) 0.45753(18) 0.0395(11) Uani 1 1 d . B .
H4J9 H -0.0647 0.4660 0.4666 0.059 Uiso 1 1 calc R . .
H4K9 H -0.0280 0.4785 0.4521 0.059 Uiso 1 1 calc R . .
H4L9 H -0.0325 0.4451 0.4831 0.059 Uiso 1 1 calc R . .
C441 C -0.21964(10) 0.43673(11) 0.51113(15) 0.0272(9) Uani 1 1 d . B .
C442 C -0.22106(12) 0.47141(12) 0.51568(18) 0.0363(11) Uani 1 1 d . . .
C443 C -0.24803(14) 0.48859(14) 0.4956(2) 0.0482(14) Uani 1 1 d . B .
H443 H -0.2487 0.5124 0.4979 0.058 Uiso 1 1 calc R . .
C444 C -0.27354(13) 0.47223(15) 0.47257(18) 0.0470(14) Uani 1 1 d . . .
C445 C -0.27211(11) 0.43756(15) 0.46947(18) 0.0446(13) Uani 1 1 d . B .
H445 H -0.2896 0.4260 0.4535 0.054 Uiso 1 1 calc R . .
C446 C -0.24578(11) 0.41909(12) 0.48910(17) 0.0345(11) Uani 1 1 d . . .
C447 C -0.19401(12) 0.49023(13) 0.5408(2) 0.0498(14) Uani 1 1 d . B .
H4M7 H -0.1967 0.5143 0.5348 0.075 Uiso 1 1 calc R . .
H4N7 H -0.1721 0.4828 0.5291 0.075 Uiso 1 1 calc R . .
H4P7 H -0.1955 0.4859 0.5751 0.075 Uiso 1 1 calc R . .
C448 C -0.30335(16) 0.4911(2) 0.4515(2) 0.078(2) Uani 1 1 d . B .
H4M8 H -0.3147 0.4768 0.4282 0.117 Uiso 1 1 calc R . .
H4N8 H -0.2954 0.5116 0.4359 0.117 Uiso 1 1 calc R . .
H4P8 H -0.3191 0.4970 0.4770 0.117 Uiso 1 1 calc R . .
C449 C -0.24616(13) 0.38199(13) 0.4880(2) 0.0508(14) Uani 1 1 d . B .
H4M9 H -0.2244 0.3737 0.4767 0.076 Uiso 1 1 calc R . .
H4N9 H -0.2639 0.3743 0.4665 0.076 Uiso 1 1 calc R . .
H4P9 H -0.2504 0.3734 0.5202 0.076 Uiso 1 1 calc R . .
C1S C 0.1269(2) 0.26748(18) 1.1354(2) 0.074(2) Uani 1 1 d . . .
C2S C 0.1284(3) 0.3013(2) 1.1194(3) 0.092(3) Uani 1 1 d . . .
C3S C 0.1574(3) 0.3144(2) 1.0962(3) 0.101(3) Uani 1 1 d . . .
C4S C 0.1876(2) 0.29390(18) 1.0869(3) 0.089(3) Uani 1 1 d . . .
C5S C 0.1848(2) 0.2604(2) 1.1055(3) 0.080(2) Uani 1 1 d . . .
C6S C 0.15433(18) 0.24731(17) 1.1293(2) 0.0689(19) Uani 1 1 d . . .
C7S C 0.0948(2) 0.2541(2) 1.1601(3) 0.094(3) Uani 1 1 d . . .
Cl1 Cl -0.06716(9) 0.26072(11) 0.40973(18) 0.0929(12) Uani 0.50 1 d PD . .
Cl2 Cl -0.1209(3) 0.2177(3) 0.3833(4) 0.128(4) Uiso 0.25 1 d PD D 1
C8S C -0.1070(4) 0.2595(4) 0.3898(8) 0.051(5) Uiso 0.25 1 d PD D 1
C9S C -0.0982(5) 0.2428(6) 0.3806(10) 0.060(6) Uiso 0.25 1 d PD D 2
Cl3 Cl -0.1348(3) 0.2658(4) 0.3778(6) 0.159(5) Uiso 0.25 1 d PD D 2
O1S O 0.0000 1.0000 0.9412(3) 0.057(2) Uiso 0.837(16) 2 d SP . .
N35S N -0.1725(2) 0.1615(3) 0.2459(4) 0.261(7) Uiso 0.94 1 d PGU . .
C31S C -0.20170(17) 0.15387(14) 0.2259(3) 0.279(10) Uiso 0.94 1 d PGU . .
N36S N -0.2234(2) 0.1434(3) 0.2607(3) 0.323(10) Uiso 0.94 1 d PGU . .
C32S C -0.2077(3) 0.1443(3) 0.3035(3) 0.196(6) Uiso 0.94 1 d PGU . .
C33S C -0.1762(3) 0.1556(3) 0.2943(4) 0.278(10) Uiso 0.94 1 d PGU . .
C34S C -0.2116(2) 0.1545(2) 0.1752(3) 0.100(3) Uiso 0.94 1 d PGU . .
C2OS C 0.0000 0.5000 0.6610(8) 0.150(10) Uiso 0.685(15) 2 d SPD . .
O2S O -0.0127(4) 0.4868(4) 0.7076(6) 0.106(6) Uiso 0.342(8) 1 d PD . .
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'
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_publ_flag
N11 Fe1 N13 179.29(14) ?
N11 Fe1 N12 90.45(13) ?
N13 Fe1 N12 89.89(13) ?
N11 Fe1 N14 89.38(13) ?
N13 Fe1 N14 90.28(14) ?
N12 Fe1 N14 179.76(15) ?
N11 Fe1 N15 91.95(13) ?
N13 Fe1 N15 87.44(13) ?
N12 Fe1 N15 88.36(13) ?
N14 Fe1 N15 91.47(13) ?
N11 Fe1 N17 88.42(13) ?
N13 Fe1 N17 92.21(14) ?
N12 Fe1 N17 88.58(13) ?
N14 Fe1 N17 91.59(14) ?
N15 Fe1 N17 176.93(13) ?
C1A1 N11 C1A2 105.6(3) ?
C1A1 N11 Fe1 127.6(3) ?
C1A2 N11 Fe1 126.7(3) ?
C1A4 N12 C1A3 105.3(3) ?
C1A4 N12 Fe1 127.3(3) ?
C1A3 N12 Fe1 127.4(3) ?
C1A5 N13 C1A6 106.4(3) ?
C1A5 N13 Fe1 127.1(3) ?
C1A6 N13 Fe1 126.4(3) ?
C1A8 N14 C1A7 106.2(3) ?
C1A8 N14 Fe1 127.4(3) ?
C1A7 N14 Fe1 126.4(3) ?
C11 N15 C13 105.8(3) ?
C11 N15 Fe1 132.0(3) ?
C13 N15 Fe1 122.2(3) ?
N15 C11 N16 109.8(4) ?
N15 C11 C14 129.3(4) ?
N16 C11 C14 120.9(4) ?
C11 N16 C12 108.4(3) ?
C11 N16 H16N 125.8 ?
C12 N16 H16N 125.8 ?
C13 C12 N16 105.8(4) ?
C13 C12 H12 127.1 ?
N16 C12 H12 127.1 ?
C12 C13 N15 110.2(4) ?
C12 C13 H13 124.9 ?
N15 C13 H13 124.9 ?
C11 C14 H14A 109.5 ?
C11 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C11 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C15 N17 C17 106.4(4) ?
C15 N17 Fe1 133.0(3) ?
C17 N17 Fe1 120.6(3) ?
N17 C15 N18 108.8(4) ?
N17 C15 C18 127.4(4) ?
N18 C15 C18 123.8(4) ?
C16 N18 C15 109.4(4) ?
C16 N18 H18N 125.3 ?
C15 N18 H18N 125.3 ?
C17 C16 N18 105.8(4) ?
C17 C16 H16 127.1 ?
N18 C16 H16 127.1 ?
C16 C17 N17 109.6(4) ?
C16 C17 H17 125.2 ?
N17 C17 H17 125.2 ?
C15 C18 H18A 109.5 ?
C15 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C15 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
N11 C1A1 C1M4 124.3(4) ?
N11 C1A1 C1B1 109.7(3) ?
C1M4 C1A1 C1B1 125.8(4) ?
N11 C1A2 C1M1 125.2(4) ?
N11 C1A2 C1B2 109.3(3) ?
C1M1 C1A2 C1B2 125.2(4) ?
N12 C1A3 C1M1 124.3(4) ?
N12 C1A3 C1B3 110.4(3) ?
C1M1 C1A3 C1B3 125.1(4) ?
N12 C1A4 C1M2 125.3(3) ?
N12 C1A4 C1B4 110.5(3) ?
C1M2 C1A4 C1B4 123.8(4) ?
N13 C1A5 C1M2 126.3(4) ?
N13 C1A5 C1B5 109.2(3) ?
C1M2 C1A5 C1B5 124.0(4) ?
N13 C1A6 C1M3 124.9(4) ?
N13 C1A6 C1B6 109.4(3) ?
C1M3 C1A6 C1B6 125.5(4) ?
N14 C1A7 C1M3 124.7(4) ?
N14 C1A7 C1B7 110.1(4) ?
C1M3 C1A7 C1B7 124.8(4) ?
N14 C1A8 C1M4 124.2(4) ?
N14 C1A8 C1B8 109.8(4) ?
C1M4 C1A8 C1B8 125.0(4) ?
C1B2 C1B1 C1A1 107.9(4) ?
C1B2 C1B1 H1B1 126.1 ?
C1A1 C1B1 H1B1 126.1 ?
C1B1 C1B2 C1A2 107.5(4) ?
C1B1 C1B2 H1B2 126.3 ?
C1A2 C1B2 H1B2 126.3 ?
C1B4 C1B3 C1A3 107.0(4) ?
C1B4 C1B3 H1B3 126.5 ?
C1A3 C1B3 H1B3 126.5 ?
C1B3 C1B4 C1A4 106.8(4) ?
C1B3 C1B4 H1B4 126.6 ?
C1A4 C1B4 H1B4 126.6 ?
C1B6 C1B5 C1A5 107.3(4) ?
C1B6 C1B5 H1B5 126.4 ?
C1A5 C1B5 H1B5 126.4 ?
C1B5 C1B6 C1A6 107.6(4) ?
C1B5 C1B6 H1B6 126.2 ?
C1A6 C1B6 H1B6 126.2 ?
C1B8 C1B7 C1A7 106.7(4) ?
C1B8 C1B7 H1B7 126.7 ?
C1A7 C1B7 H1B7 126.7 ?
C1B7 C1B8 C1A8 107.2(4) ?
C1B7 C1B8 H1B8 126.4 ?
C1A8 C1B8 H1B8 126.4 ?
C1A2 C1M1 C1A3 123.7(4) ?
C1A2 C1M1 C111 117.1(3) ?
C1A3 C1M1 C111 119.0(3) ?
C1A5 C1M2 C1A4 121.9(4) ?
C1A5 C1M2 C121 118.9(3) ?
C1A4 C1M2 C121 119.0(3) ?
C1A6 C1M3 C1A7 123.6(4) ?
C1A6 C1M3 C131 117.6(4) ?
C1A7 C1M3 C131 118.8(3) ?
C1A1 C1M4 C1A8 123.9(4) ?
C1A1 C1M4 C141 116.1(4) ?
C1A8 C1M4 C141 119.9(4) ?
C116 C111 C112 119.4(4) ?
C116 C111 C1M1 120.8(3) ?
C112 C111 C1M1 119.7(4) ?
C113 C112 C111 119.8(4) ?
C113 C112 C117 120.2(4) ?
C111 C112 C117 120.0(4) ?
C112 C113 C114 121.2(4) ?
C112 C113 H113 119.4 ?
C114 C113 H113 119.4 ?
C115 C114 C113 118.4(4) ?
C115 C114 C118 120.8(4) ?
C113 C114 C118 120.8(4) ?
C114 C115 C116 122.2(4) ?
C114 C115 H115 118.9 ?
C116 C115 H115 118.9 ?
C115 C116 C111 119.0(4) ?
C115 C116 C119 120.5(4) ?
C111 C116 C119 120.5(4) ?
C112 C117 H1D7 109.5 ?
C112 C117 H1E7 109.5 ?
H1D7 C117 H1E7 109.5 ?
C112 C117 H1F7 109.5 ?
H1D7 C117 H1F7 109.5 ?
H1E7 C117 H1F7 109.5 ?
C114 C118 H1D8 109.5 ?
C114 C118 H1E8 109.5 ?
H1D8 C118 H1E8 109.5 ?
C114 C118 H1F8 109.5 ?
H1D8 C118 H1F8 109.5 ?
H1E8 C118 H1F8 109.5 ?
C116 C119 H1D9 109.5 ?
C116 C119 H1E9 109.5 ?
H1D9 C119 H1E9 109.5 ?
C116 C119 H1F9 109.5 ?
H1D9 C119 H1F9 109.5 ?
H1E9 C119 H1F9 109.5 ?
C126 C121 C122 118.6(4) ?
C126 C121 C1M2 119.9(4) ?
C122 C121 C1M2 121.4(3) ?
C123 C122 C121 119.4(4) ?
C123 C122 C127 121.0(4) ?
C121 C122 C127 119.4(4) ?
C124 C123 C122 122.7(5) ?
C124 C123 H123 118.7 ?
C122 C123 H123 118.7 ?
C123 C124 C125 118.4(4) ?
C123 C124 C128 121.2(5) ?
C125 C124 C128 120.4(4) ?
C126 C125 C124 121.6(4) ?
C126 C125 H125 119.2 ?
C124 C125 H125 119.2 ?
C125 C126 C121 119.2(4) ?
C125 C126 C129 119.6(4) ?
C121 C126 C129 121.1(4) ?
C122 C127 H1G7 109.5 ?
C122 C127 H1H7 109.5 ?
H1G7 C127 H1H7 109.5 ?
C122 C127 H1I7 109.5 ?
H1G7 C127 H1I7 109.5 ?
H1H7 C127 H1I7 109.5 ?
C124 C128 H1G8 109.5 ?
C124 C128 H1H8 109.5 ?
H1G8 C128 H1H8 109.5 ?
C124 C128 H1I8 109.5 ?
H1G8 C128 H1I8 109.5 ?
H1H8 C128 H1I8 109.5 ?
C126 C129 H1G9 109.5 ?
C126 C129 H1H9 109.5 ?
H1G9 C129 H1H9 109.5 ?
C126 C129 H1I9 109.5 ?
H1G9 C129 H1I9 109.5 ?
H1H9 C129 H1I9 109.5 ?
C132 C131 C136 119.9(4) ?
C132 C131 C1M3 118.5(3) ?
C136 C131 C1M3 121.6(4) ?
C133 C132 C131 119.8(4) ?
C133 C132 C137 119.7(4) ?
C131 C132 C137 120.5(4) ?
C132 C133 C134 121.0(4) ?
C132 C133 H133 119.5 ?
C134 C133 H133 119.5 ?
C135 C134 C133 118.2(4) ?
C135 C134 C138 120.9(4) ?
C133 C134 C138 120.9(4) ?
C134 C135 C136 122.8(4) ?
C134 C135 H135 118.6 ?
C136 C135 H135 118.6 ?
C135 C136 C131 118.3(4) ?
C135 C136 C139 120.9(4) ?
C131 C136 C139 120.9(4) ?
C132 C137 H1J7 109.5 ?
C132 C137 H1K7 109.5 ?
H1J7 C137 H1K7 109.5 ?
C132 C137 H1L7 109.5 ?
H1J7 C137 H1L7 109.5 ?
H1K7 C137 H1L7 109.5 ?
C134 C138 H1J8 109.5 ?
C134 C138 H1K8 109.5 ?
H1J8 C138 H1K8 109.5 ?
C134 C138 H1L8 109.5 ?
H1J8 C138 H1L8 109.5 ?
H1K8 C138 H1L8 109.5 ?
C136 C139 H1J9 109.5 ?
C136 C139 H1K9 109.5 ?
H1J9 C139 H1K9 109.5 ?
C136 C139 H1L9 109.5 ?
H1J9 C139 H1L9 109.5 ?
H1K9 C139 H1L9 109.5 ?
C142 C141 C146 119.6(4) ?
C142 C141 C1M4 121.1(4) ?
C146 C141 C1M4 119.2(4) ?
C143 C142 C141 118.4(5) ?
C143 C142 C147 120.7(5) ?
C141 C142 C147 120.9(5) ?
C144 C143 C142 122.5(6) ?
C144 C143 H143 118.7 ?
C142 C143 H143 118.7 ?
C143 C144 C145 118.2(5) ?
C143 C144 C148 121.1(6) ?
C145 C144 C148 120.6(6) ?
C146 C145 C144 122.1(6) ?
C146 C145 H145 119.0 ?
C144 C145 H145 119.0 ?
C145 C146 C141 119.2(5) ?
C145 C146 C149 120.9(5) ?
C141 C146 C149 120.0(4) ?
C142 C147 H1M7 109.5 ?
C142 C147 H1N7 109.5 ?
H1M7 C147 H1N7 109.5 ?
C142 C147 H1P7 109.5 ?
H1M7 C147 H1P7 109.5 ?
H1N7 C147 H1P7 109.5 ?
C144 C148 H1M8 109.5 ?
C144 C148 H1N8 109.5 ?
H1M8 C148 H1N8 109.5 ?
C144 C148 H1P8 109.5 ?
H1M8 C148 H1P8 109.5 ?
H1N8 C148 H1P8 109.5 ?
C146 C149 H1M9 109.5 ?
C146 C149 H1N9 109.5 ?
H1M9 C149 H1N9 109.5 ?
C146 C149 H1P9 109.5 ?
H1M9 C149 H1P9 109.5 ?
H1N9 C149 H1P9 109.5 ?
N24 Fe2 N22 179.68(15) ?
N24 Fe2 N23 90.54(13) ?
N22 Fe2 N23 89.27(13) ?
N24 Fe2 N21 89.37(13) ?
N22 Fe2 N21 90.82(13) ?
N23 Fe2 N21 179.52(15) ?
N24 Fe2 N27 87.31(14) ?
N22 Fe2 N27 92.44(14) ?
N23 Fe2 N27 91.87(14) ?
N21 Fe2 N27 87.65(13) ?
N24 Fe2 N25 90.63(14) ?
N22 Fe2 N25 89.64(14) ?
N23 Fe2 N25 93.15(14) ?
N21 Fe2 N25 87.33(14) ?
N27 Fe2 N25 174.60(14) ?
C2A2 N21 C2A1 105.7(3) ?
C2A2 N21 Fe2 126.8(3) ?
C2A1 N21 Fe2 127.5(3) ?
C2A4 N22 C2A3 104.9(3) ?
C2A4 N22 Fe2 128.5(2) ?
C2A3 N22 Fe2 126.6(3) ?
C2A6 N23 C2A5 105.9(3) ?
C2A6 N23 Fe2 126.0(3) ?
C2A5 N23 Fe2 128.0(3) ?
C2A8 N24 C2A7 105.6(3) ?
C2A8 N24 Fe2 128.1(3) ?
C2A7 N24 Fe2 126.2(3) ?
C21 N25 C23 106.5(4) ?
C21 N25 Fe2 133.7(3) ?
C23 N25 Fe2 119.2(3) ?
N25 C21 N26 108.7(4) ?
N25 C21 C24 127.2(5) ?
N26 C21 C24 124.0(4) ?
C21 N26 C22 109.1(4) ?
C21 N26 H26N 125.4 ?
C22 N26 H26N 125.4 ?
C23 C22 N26 105.7(5) ?
C23 C22 H22 127.1 ?
N26 C22 H22 127.1 ?
C22 C23 N25 109.9(5) ?
C22 C23 H23 125.1 ?
N25 C23 H23 125.1 ?
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 ?
C25 N27 C27 105.2(3) ?
C25 N27 Fe2 133.2(3) ?
C27 N27 Fe2 121.6(3) ?
N27 C25 N28 109.5(4) ?
N27 C25 C28 128.5(4) ?
N28 C25 C28 122.0(4) ?
C25 N28 C26 110.0(3) ?
C25 N28 H28N 125.0 ?
C26 N28 H28N 125.0 ?
C27 C26 N28 104.5(4) ?
C27 C26 H26 127.8 ?
N28 C26 H26 127.8 ?
C26 C27 N27 110.8(4) ?
C26 C27 H27 124.6 ?
N27 C27 H27 124.6 ?
C25 C28 H28A 109.5 ?
C25 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C25 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C2M4 C2A1 N21 125.1(3) ?
C2M4 C2A1 C2B1 124.8(4) ?
N21 C2A1 C2B1 109.8(3) ?
N21 C2A2 C2M1 124.6(4) ?
N21 C2A2 C2B2 110.5(3) ?
C2M1 C2A2 C2B2 124.7(4) ?
C2M1 C2A3 N22 125.0(4) ?
C2M1 C2A3 C2B3 124.2(4) ?
N22 C2A3 C2B3 110.5(3) ?
N22 C2A4 C2M2 124.5(4) ?
N22 C2A4 C2B4 110.7(3) ?
C2M2 C2A4 C2B4 124.5(4) ?
N23 C2A5 C2M2 124.8(4) ?
N23 C2A5 C2B5 110.3(4) ?
C2M2 C2A5 C2B5 124.3(4) ?
N23 C2A6 C2M3 124.7(4) ?
N23 C2A6 C2B6 109.2(4) ?
C2M3 C2A6 C2B6 125.8(4) ?
N24 C2A7 C2M3 125.1(4) ?
N24 C2A7 C2B7 110.0(3) ?
C2M3 C2A7 C2B7 124.7(4) ?
N24 C2A8 C2M4 125.0(4) ?
N24 C2A8 C2B8 110.0(3) ?
C2M4 C2A8 C2B8 124.6(4) ?
C2B2 C2B1 C2A1 106.7(4) ?
C2B2 C2B1 H2B1 126.7 ?
C2A1 C2B1 H2B1 126.7 ?
C2B1 C2B2 C2A2 107.2(3) ?
C2B1 C2B2 H2B2 126.4 ?
C2A2 C2B2 H2B2 126.4 ?
C2B4 C2B3 C2A3 106.7(3) ?
C2B4 C2B3 H2B3 126.6 ?
C2A3 C2B3 H2B3 126.6 ?
C2B3 C2B4 C2A4 107.0(4) ?
C2B3 C2B4 H2B4 126.5 ?
C2A4 C2B4 H2B4 126.5 ?
C2B6 C2B5 C2A5 106.6(4) ?
C2B6 C2B5 H2B5 126.7 ?
C2A5 C2B5 H2B5 126.7 ?
C2B5 C2B6 C2A6 107.9(4) ?
C2B5 C2B6 H2B6 126.1 ?
C2A6 C2B6 H2B6 126.1 ?
C2B8 C2B7 C2A7 107.4(4) ?
C2B8 C2B7 H2B7 126.3 ?
C2A7 C2B7 H2B7 126.3 ?
C2B7 C2B8 C2A8 106.8(4) ?
C2B7 C2B8 H2B8 126.6 ?
C2A8 C2B8 H2B8 126.6 ?
C2A3 C2M1 C2A2 124.1(4) ?
C2A3 C2M1 C211 117.0(4) ?
C2A2 C2M1 C211 118.8(3) ?
C2A5 C2M2 C2A4 122.5(4) ?
C2A5 C2M2 C221 121.0(4) ?
C2A4 C2M2 C221 116.3(4) ?
C2A6 C2M3 C2A7 123.7(4) ?
C2A6 C2M3 C231 119.0(3) ?
C2A7 C2M3 C231 117.3(4) ?
C2A1 C2M4 C2A8 122.3(4) ?
C2A1 C2M4 C241 120.0(3) ?
C2A8 C2M4 C241 117.5(3) ?
C216 C211 C212 121.1(4) ?
C216 C211 C2M1 120.5(4) ?
C212 C211 C2M1 118.3(3) ?
C213 C212 C211 118.6(4) ?
C213 C212 C217 121.3(4) ?
C211 C212 C217 120.1(4) ?
C212 C213 C214 121.9(4) ?
C212 C213 H213 119.0 ?
C214 C213 H213 119.0 ?
C213 C214 C215 118.2(4) ?
C213 C214 C218 121.2(4) ?
C215 C214 C218 120.6(4) ?
C214 C215 C216 121.3(4) ?
C214 C215 H215 119.3 ?
C216 C215 H215 119.3 ?
C211 C216 C215 118.8(4) ?
C211 C216 C219 121.3(4) ?
C215 C216 C219 119.9(4) ?
C212 C217 H2D7 109.5 ?
C212 C217 H2E7 109.5 ?
H2D7 C217 H2E7 109.5 ?
C212 C217 H2F7 109.5 ?
H2D7 C217 H2F7 109.5 ?
H2E7 C217 H2F7 109.5 ?
C214 C218 H2D8 109.5 ?
C214 C218 H2E8 109.5 ?
H2D8 C218 H2E8 109.5 ?
C214 C218 H2F8 109.5 ?
H2D8 C218 H2F8 109.5 ?
H2E8 C218 H2F8 109.5 ?
C216 C219 H2D9 109.5 ?
C216 C219 H2E9 109.5 ?
H2D9 C219 H2E9 109.5 ?
C216 C219 H2F9 109.5 ?
H2D9 C219 H2F9 109.5 ?
H2E9 C219 H2F9 109.5 ?
C222 C221 C226 120.1(4) ?
C222 C221 C2M2 118.7(4) ?
C226 C221 C2M2 121.0(4) ?
C221 C222 C223 118.5(5) ?
C221 C222 C227 121.1(5) ?
C223 C222 C227 120.3(5) ?
C224 C223 C222 123.0(5) ?
C224 C223 H223 118.5 ?
C222 C223 H223 118.5 ?
C223 C224 C225 118.0(5) ?
C223 C224 C228 123.1(6) ?
C225 C224 C228 118.8(5) ?
C224 C225 C226 121.3(5) ?
C224 C225 H225 119.4 ?
C226 C225 H225 119.4 ?
C221 C226 C225 119.2(5) ?
C221 C226 C229 121.5(4) ?
C225 C226 C229 119.3(4) ?
C222 C227 H2G7 109.5 ?
C222 C227 H2H7 109.5 ?
H2G7 C227 H2H7 109.5 ?
C222 C227 H2I7 109.5 ?
H2G7 C227 H2I7 109.5 ?
H2H7 C227 H2I7 109.5 ?
C224 C228 H2G8 109.5 ?
C224 C228 H2H8 109.5 ?
H2G8 C228 H2H8 109.5 ?
C224 C228 H2I8 109.5 ?
H2G8 C228 H2I8 109.5 ?
H2H8 C228 H2I8 109.5 ?
C226 C229 H2G9 109.5 ?
C226 C229 H2H9 109.5 ?
H2G9 C229 H2H9 109.5 ?
C226 C229 H2I9 109.5 ?
H2G9 C229 H2I9 109.5 ?
H2H9 C229 H2I9 109.5 ?
C236 C231 C232 119.8(4) ?
C236 C231 C2M3 118.2(4) ?
C232 C231 C2M3 121.9(4) ?
C233 C232 C231 118.7(4) ?
C233 C232 C237 121.2(4) ?
C231 C232 C237 120.1(4) ?
C234 C233 C232 122.7(4) ?
C234 C233 H233 118.7 ?
C232 C233 H233 118.7 ?
C233 C234 C235 117.9(4) ?
C233 C234 C238 121.6(4) ?
C235 C234 C238 120.5(5) ?
C236 C235 C234 121.5(4) ?
C236 C235 H235 119.3 ?
C234 C235 H235 119.3 ?
C235 C236 C231 119.4(4) ?
C235 C236 C239 119.5(4) ?
C231 C236 C239 121.1(4) ?
C232 C237 H2J7 109.5 ?
C232 C237 H2K7 109.5 ?
H2J7 C237 H2K7 109.5 ?
C232 C237 H2L7 109.5 ?
H2J7 C237 H2L7 109.5 ?
H2K7 C237 H2L7 109.5 ?
C234 C238 H2J8 109.5 ?
C234 C238 H2K8 109.5 ?
H2J8 C238 H2K8 109.5 ?
C234 C238 H2L8 109.5 ?
H2J8 C238 H2L8 109.5 ?
H2K8 C238 H2L8 109.5 ?
C236 C239 H2J9 109.5 ?
C236 C239 H2K9 109.5 ?
H2J9 C239 H2K9 109.5 ?
C236 C239 H2L9 109.5 ?
H2J9 C239 H2L9 109.5 ?
H2K9 C239 H2L9 109.5 ?
C242 C241 C246 119.1(4) ?
C242 C241 C2M4 121.1(4) ?
C246 C241 C2M4 119.7(4) ?
C241 C242 C243 120.7(4) ?
C241 C242 C247 120.9(4) ?
C243 C242 C247 118.4(4) ?
C244 C243 C242 121.2(4) ?
C244 C243 H243 119.4 ?
C242 C243 H243 119.4 ?
C245 C244 C243 118.4(4) ?
C245 C244 C248 121.6(4) ?
C243 C244 C248 120.0(5) ?
C244 C245 C246 122.0(4) ?
C244 C245 H245 119.0 ?
C246 C245 H245 119.0 ?
C241 C246 C245 118.4(4) ?
C241 C246 C249 121.5(4) ?
C245 C246 C249 120.1(4) ?
C242 C247 H2M7 109.5 ?
C242 C247 H2N7 109.5 ?
H2M7 C247 H2N7 109.5 ?
C242 C247 H2P7 109.5 ?
H2M7 C247 H2P7 109.5 ?
H2N7 C247 H2P7 109.5 ?
C244 C248 H2M8 109.5 ?
C244 C248 H2N8 109.5 ?
H2M8 C248 H2N8 109.5 ?
C244 C248 H2P8 109.5 ?
H2M8 C248 H2P8 109.5 ?
H2N8 C248 H2P8 109.5 ?
C246 C249 H2M9 109.5 ?
C246 C249 H2N9 109.5 ?
H2M9 C249 H2N9 109.5 ?
C246 C249 H2P9 109.5 ?
H2M9 C249 H2P9 109.5 ?
H2N9 C249 H2P9 109.5 ?
N31 Fe3 N33 158.76(14) ?
N31 Fe3 N34 88.35(13) ?
N33 Fe3 N34 88.12(13) ?
N31 Fe3 N32 87.98(13) ?
N33 Fe3 N32 88.47(13) ?
N34 Fe3 N32 160.72(15) ?
N31 Fe3 N35A 99.72(19) ?
N33 Fe3 N35A 101.25(19) ?
N34 Fe3 N35A 108.72(18) ?
N32 Fe3 N35A 90.56(18) ?
N31 Fe3 N35B 99.1(2) ?
N33 Fe3 N35B 101.8(2) ?
N34 Fe3 N35B 90.0(2) ?
N32 Fe3 N35B 109.3(2) ?
N35A Fe3 N35B 18.77(19) ?
C31A N35A C33A 106.4 ?
C31A N35A Fe3 127.1(3) ?
C33A N35A Fe3 126.4(3) ?
N35A C31A N36A 108.8 ?
N35A C31A C34A 129.6 ?
N36A C31A C34A 121.6 ?
C32A N36A C31A 109.4 ?
C33A C32A N36A 105.5 ?
C32A C33A N35A 109.9 ?
C31B N35B C33B 106.4 ?
C31B N35B Fe3 127.9(4) ?
C33B N35B Fe3 124.5(4) ?
N35B C31B N36B 108.7 ?
N35B C31B C34B 129.6 ?
N36B C31B C34B 121.6 ?
C32B N36B C31B 109.4 ?
C33B C32B N36B 105.5 ?
C32B C33B N35B 109.9 ?
C3A2 N31 C3A1 107.3(3) ?
C3A2 N31 Fe3 126.9(3) ?
C3A1 N31 Fe3 125.2(3) ?
C3A3 N32 C3A4 106.3(3) ?
C3A3 N32 Fe3 127.3(3) ?
C3A4 N32 Fe3 125.9(3) ?
C3A6 N33 C3A5 106.9(3) ?
C3A6 N33 Fe3 126.7(3) ?
C3A5 N33 Fe3 125.9(3) ?
C3A7 N34 C3A8 106.1(3) ?
C3A7 N34 Fe3 126.7(3) ?
C3A8 N34 Fe3 126.8(3) ?
N31 C3A1 C3M4 127.6(4) ?
N31 C3A1 C3B1 108.5(3) ?
C3M4 C3A1 C3B1 123.9(4) ?
N31 C3A2 C3M1 126.0(4) ?
N31 C3A2 C3B2 109.7(3) ?
C3M1 C3A2 C3B2 124.2(4) ?
N32 C3A3 C3M1 124.5(4) ?
N32 C3A3 C3B3 109.9(4) ?
C3M1 C3A3 C3B3 125.7(4) ?
N32 C3A4 C3M2 125.7(4) ?
N32 C3A4 C3B4 109.3(4) ?
C3M2 C3A4 C3B4 125.0(4) ?
N33 C3A5 C3M2 126.0(4) ?
N33 C3A5 C3B5 109.3(3) ?
C3M2 C3A5 C3B5 124.6(4) ?
N33 C3A6 C3M3 126.7(4) ?
N33 C3A6 C3B6 109.2(3) ?
C3M3 C3A6 C3B6 124.1(3) ?
N34 C3A7 C3M3 125.9(4) ?
N34 C3A7 C3B7 109.8(4) ?
C3M3 C3A7 C3B7 124.3(4) ?
N34 C3A8 C3M4 125.2(4) ?
N34 C3A8 C3B8 109.8(4) ?
C3M4 C3A8 C3B8 125.0(4) ?
C3B2 C3B1 C3A1 107.2(4) ?
C3B2 C3B1 H3B1 126.4 ?
C3A1 C3B1 H3B1 126.4 ?
C3B1 C3B2 C3A2 107.3(4) ?
C3B1 C3B2 H3B2 126.4 ?
C3A2 C3B2 H3B2 126.4 ?
C3B4 C3B3 C3A3 106.9(4) ?
C3B4 C3B3 H3B3 126.6 ?
C3A3 C3B3 H3B3 126.6 ?
C3B3 C3B4 C3A4 107.7(4) ?
C3B3 C3B4 H3B4 126.1 ?
C3A4 C3B4 H3B4 126.1 ?
C3B6 C3B5 C3A5 107.3(4) ?
C3B6 C3B5 H3B5 126.3 ?
C3A5 C3B5 H3B5 126.3 ?
C3B5 C3B6 C3A6 107.2(4) ?
C3B5 C3B6 H3B6 126.4 ?
C3A6 C3B6 H3B6 126.4 ?
C3B8 C3B7 C3A7 107.3(3) ?
C3B8 C3B7 H3B7 126.4 ?
C3A7 C3B7 H3B7 126.4 ?
C3B7 C3B8 C3A8 107.1(4) ?
C3B7 C3B8 H3B8 126.5 ?
C3A8 C3B8 H3B8 126.5 ?
C3A2 C3M1 C3A3 125.6(4) ?
C3A2 C3M1 C311 116.5(4) ?
C3A3 C3M1 C311 117.7(4) ?
C3A4 C3M2 C3A5 125.2(4) ?
C3A4 C3M2 C321 118.8(3) ?
C3A5 C3M2 C321 115.9(3) ?
C3A7 C3M3 C3A6 124.3(4) ?
C3A7 C3M3 C331 118.7(3) ?
C3A6 C3M3 C331 116.8(3) ?
C3A1 C3M4 C3A8 124.1(4) ?
C3A1 C3M4 C341 118.2(4) ?
C3A8 C3M4 C341 117.7(3) ?
C316 C311 C312 120.0(4) ?
C316 C311 C3M1 120.6(4) ?
C312 C311 C3M1 119.4(4) ?
C313 C312 C311 118.9(4) ?
C313 C312 C317 121.1(5) ?
C311 C312 C317 119.9(4) ?
C312 C313 C314 122.0(4) ?
C312 C313 H313 119.0 ?
C314 C313 H313 119.0 ?
C315 C314 C313 117.8(4) ?
C315 C314 C318 120.4(4) ?
C313 C314 C318 121.8(4) ?
C314 C315 C316 121.4(4) ?
C314 C315 H315 119.3 ?
C316 C315 H315 119.3 ?
C315 C316 C311 119.8(4) ?
C315 C316 C319 119.8(4) ?
C311 C316 C319 120.4(4) ?
C312 C317 H3D7 109.5 ?
C312 C317 H3E7 109.5 ?
H3D7 C317 H3E7 109.5 ?
C312 C317 H3F7 109.5 ?
H3D7 C317 H3F7 109.5 ?
H3E7 C317 H3F7 109.5 ?
C314 C318 H3D8 109.5 ?
C314 C318 H3E8 109.5 ?
H3D8 C318 H3E8 109.5 ?
C314 C318 H3F8 109.5 ?
H3D8 C318 H3F8 109.5 ?
H3E8 C318 H3F8 109.5 ?
C316 C319 H3D9 109.5 ?
C316 C319 H3E9 109.5 ?
H3D9 C319 H3E9 109.5 ?
C316 C319 H3F9 109.5 ?
H3D9 C319 H3F9 109.5 ?
H3E9 C319 H3F9 109.5 ?
C326 C321 C322 120.2(4) ?
C326 C321 C3M2 121.0(4) ?
C322 C321 C3M2 118.7(4) ?
C323 C322 C321 120.2(5) ?
C323 C322 C327 119.0(5) ?
C321 C322 C327 120.8(4) ?
C324 C323 C322 120.8(5) ?
C324 C323 H323 119.6 ?
C322 C323 H323 119.6 ?
C323 C324 C325 118.3(5) ?
C323 C324 C328 118.4(6) ?
C325 C324 C328 123.3(6) ?
C324 C325 C326 123.1(5) ?
C324 C325 H325 118.4 ?
C326 C325 H325 118.4 ?
C321 C326 C325 117.3(5) ?
C321 C326 C329 122.6(4) ?
C325 C326 C329 120.1(4) ?
C322 C327 H3G7 109.5 ?
C322 C327 H3H7 109.5 ?
H3G7 C327 H3H7 109.5 ?
C322 C327 H3I7 109.5 ?
H3G7 C327 H3I7 109.5 ?
H3H7 C327 H3I7 109.5 ?
C324 C328 H3G8 109.5 ?
C324 C328 H3H8 109.5 ?
H3G8 C328 H3H8 109.5 ?
C324 C328 H3I8 109.5 ?
H3G8 C328 H3I8 109.5 ?
H3H8 C328 H3I8 109.5 ?
C326 C329 H3G9 109.5 ?
C326 C329 H3H9 109.5 ?
H3G9 C329 H3H9 109.5 ?
C326 C329 H3I9 109.5 ?
H3G9 C329 H3I9 109.5 ?
H3H9 C329 H3I9 109.5 ?
C336 C331 C332 120.1(4) ?
C336 C331 C3M3 119.1(4) ?
C332 C331 C3M3 120.7(4) ?
C333 C332 C331 118.9(4) ?
C333 C332 C337 119.6(4) ?
C331 C332 C337 121.5(4) ?
C334 C333 C332 121.7(4) ?
C334 C333 H333 119.2 ?
C332 C333 H333 119.2 ?
C335 C334 C333 118.8(4) ?
C335 C334 C338 120.3(4) ?
C333 C334 C338 120.8(4) ?
C334 C335 C336 121.7(4) ?
C334 C335 H335 119.1 ?
C336 C335 H335 119.1 ?
C335 C336 C331 118.7(4) ?
C335 C336 C339 120.6(4) ?
C331 C336 C339 120.7(4) ?
C332 C337 H3J7 109.5 ?
C332 C337 H3K7 109.5 ?
H3J7 C337 H3K7 109.5 ?
C332 C337 H3L7 109.5 ?
H3J7 C337 H3L7 109.5 ?
H3K7 C337 H3L7 109.5 ?
C334 C338 H3J8 109.5 ?
C334 C338 H3K8 109.5 ?
H3J8 C338 H3K8 109.5 ?
C334 C338 H3L8 109.5 ?
H3J8 C338 H3L8 109.5 ?
H3K8 C338 H3L8 109.5 ?
C336 C339 H3J9 109.5 ?
C336 C339 H3K9 109.5 ?
H3J9 C339 H3K9 109.5 ?
C336 C339 H3L9 109.5 ?
H3J9 C339 H3L9 109.5 ?
H3K9 C339 H3L9 109.5 ?
C342 C341 C346 119.7(4) ?
C342 C341 C3M4 120.7(4) ?
C346 C341 C3M4 119.6(4) ?
C341 C342 C343 119.6(5) ?
C341 C342 C347 120.8(4) ?
C343 C342 C347 119.6(5) ?
C344 C343 C342 122.0(5) ?
C344 C343 H343 119.0 ?
C342 C343 H343 119.0 ?
C343 C344 C345 118.7(4) ?
C343 C344 C348 122.5(6) ?
C345 C344 C348 118.9(5) ?
C344 C345 C346 121.1(5) ?
C344 C345 H345 119.5 ?
C346 C345 H345 119.5 ?
C341 C346 C345 119.0(5) ?
C341 C346 C349 121.8(4) ?
C345 C346 C349 119.2(4) ?
C342 C347 H3M7 109.5 ?
C342 C347 H3N7 109.5 ?
H3M7 C347 H3N7 109.5 ?
C342 C347 H3P7 109.5 ?
H3M7 C347 H3P7 109.5 ?
H3N7 C347 H3P7 109.5 ?
C344 C348 H3M8 109.5 ?
C344 C348 H3N8 109.5 ?
H3M8 C348 H3N8 109.5 ?
C344 C348 H3P8 109.5 ?
H3M8 C348 H3P8 109.5 ?
H3N8 C348 H3P8 109.5 ?
C346 C349 H3M9 109.5 ?
C346 C349 H3N9 109.5 ?
H3M9 C349 H3N9 109.5 ?
C346 C349 H3L9 109.5 ?
H3M9 C349 H3L9 109.5 ?
H3N9 C349 H3L9 109.5 ?
N44 Fe4A N42 156.96(15) ?
N44 Fe4A N41 88.32(14) ?
N42 Fe4A N41 88.20(14) ?
N44 Fe4A N43 87.56(13) ?
N42 Fe4A N43 87.58(13) ?
N41 Fe4A N43 159.02(16) ?
N44 Fe4A N45A 104.01(17) ?
N42 Fe4A N45A 98.92(17) ?
N41 Fe4A N45A 104.38(15) ?
N43 Fe4A N45A 96.58(14) ?
C41A N45A C43A 106.4 ?
C41A N45A Fe4A 132.1(2) ?
C43A N45A Fe4A 120.3(2) ?
N45A C41A N46A 108.7 ?
N45A C41A C44A 129.6 ?
N46A C41A C44A 121.6 ?
C42A N46A C41A 109.4 ?
C43A C42A N46A 105.5 ?
C42A C43A N45A 110.0 ?
N42 Fe4B N44 155.14(19) ?
N42 Fe4B N43 88.06(15) ?
N44 Fe4B N43 87.75(15) ?
N42 Fe4B N45B 101.9(4) ?
N44 Fe4B N45B 102.9(4) ?
N43 Fe4B N45B 97.1(3) ?
N42 Fe4B N41 86.61(15) ?
N44 Fe4B N41 86.45(15) ?
N43 Fe4B N41 153.87(19) ?
N45B Fe4B N41 109.0(3) ?
C41B N45B C43B 106.4 ?
C41B N45B Fe4B 129.8(5) ?
C43B N45B Fe4B 123.8(5) ?
N45B C41B N46B 108.8 ?
N45B C41B C44B 129.6 ?
N46B C41B C44B 121.6 ?
C42B N46B C41B 109.4 ?
C43B C42B N46B 105.5 ?
C42B C43B N45B 109.9 ?
Cl4 C10S Cl5 111.4(15) ?
C4A1 N41 C4A2 106.6(3) ?
C4A1 N41 Fe4A 126.2(3) ?
C4A2 N41 Fe4A 126.7(3) ?
C4A1 N41 Fe4B 125.5(3) ?
C4A2 N41 Fe4B 124.2(3) ?
Fe4A N41 Fe4B 23.49(7) ?
C4A3 N42 C4A4 106.5(3) ?
C4A3 N42 Fe4A 126.0(3) ?
C4A4 N42 Fe4A 126.1(3) ?
C4A3 N42 Fe4B 125.8(3) ?
C4A4 N42 Fe4B 125.4(3) ?
Fe4A N42 Fe4B 23.97(7) ?
C4A6 N43 C4A5 106.7(3) ?
C4A6 N43 Fe4B 124.8(3) ?
C4A5 N43 Fe4B 125.5(3) ?
C4A6 N43 Fe4A 126.5(3) ?
C4A5 N43 Fe4A 125.8(3) ?
Fe4B N43 Fe4A 23.62(7) ?
C4A8 N44 C4A7 106.5(3) ?
C4A8 N44 Fe4A 125.3(3) ?
C4A7 N44 Fe4A 127.5(3) ?
C4A8 N44 Fe4B 126.1(3) ?
C4A7 N44 Fe4B 124.0(3) ?
Fe4A N44 Fe4B 23.93(7) ?
N41 C4A1 C4M4 125.0(4) ?
N41 C4A1 C4B1 109.8(4) ?
C4M4 C4A1 C4B1 125.2(4) ?
N41 C4A2 C4M1 125.4(4) ?
N41 C4A2 C4B2 109.1(4) ?
C4M1 C4A2 C4B2 125.5(4) ?
N42 C4A3 C4M1 126.5(4) ?
N42 C4A3 C4B3 109.4(3) ?
C4M1 C4A3 C4B3 124.2(4) ?
N42 C4A4 C4M2 126.1(4) ?
N42 C4A4 C4B4 109.7(3) ?
C4M2 C4A4 C4B4 124.2(4) ?
N43 C4A5 C4M2 125.4(3) ?
N43 C4A5 C4B5 109.3(3) ?
C4M2 C4A5 C4B5 125.3(4) ?
N43 C4A6 C4M3 125.6(4) ?
N43 C4A6 C4B6 109.8(4) ?
C4M3 C4A6 C4B6 124.6(4) ?
N44 C4A7 C4M3 125.4(4) ?
N44 C4A7 C4B7 109.8(3) ?
C4M3 C4A7 C4B7 124.8(4) ?
N44 C4A8 C4M4 126.4(4) ?
N44 C4A8 C4B8 109.1(3) ?
C4M4 C4A8 C4B8 124.5(4) ?
C4B2 C4B1 C4A1 106.8(4) ?
C4B2 C4B1 H4B1 126.6 ?
C4A1 C4B1 H4B1 126.6 ?
C4B1 C4B2 C4A2 107.7(4) ?
C4B1 C4B2 H4B2 126.1 ?
C4A2 C4B2 H4B2 126.1 ?
C4B4 C4B3 C4A3 107.0(4) ?
C4B4 C4B3 H4B3 126.5 ?
C4A3 C4B3 H4B3 126.5 ?
C4B3 C4B4 C4A4 107.4(4) ?
C4B3 C4B4 H4B4 126.3 ?
C4A4 C4B4 H4B4 126.3 ?
C4B6 C4B5 C4A5 107.2(4) ?
C4B6 C4B5 H4B5 126.4 ?
C4A5 C4B5 H4B5 126.4 ?
C4B5 C4B6 C4A6 106.9(4) ?
C4B5 C4B6 H4B6 126.6 ?
C4A6 C4B6 H4B6 126.6 ?
C4B8 C4B7 C4A7 107.8(4) ?
C4B8 C4B7 H4B7 126.1 ?
C4A7 C4B7 H4B7 126.1 ?
C4B7 C4B8 C4A8 106.9(4) ?
C4B7 C4B8 H4B8 126.6 ?
C4A8 C4B8 H4B8 126.6 ?
C4A2 C4M1 C4A3 124.9(4) ?
C4A2 C4M1 C411 119.7(4) ?
C4A3 C4M1 C411 115.4(4) ?
C4A4 C4M2 C4A5 125.0(3) ?
C4A4 C4M2 C421 117.4(3) ?
C4A5 C4M2 C421 117.6(3) ?
C4A7 C4M3 C4A6 125.2(4) ?
C4A7 C4M3 C431 117.0(3) ?
C4A6 C4M3 C431 117.7(3) ?
C4A1 C4M4 C4A8 125.4(4) ?
C4A1 C4M4 C441 118.4(4) ?
C4A8 C4M4 C441 116.2(4) ?
C416 C411 C412 120.3(4) ?
C416 C411 C4M1 120.7(4) ?
C412 C411 C4M1 119.0(4) ?
C413 C412 C411 117.6(5) ?
C413 C412 C417 121.9(5) ?
C411 C412 C417 120.5(4) ?
C414 C413 C412 123.5(5) ?
C414 C413 H413 118.2 ?
C412 C413 H413 118.2 ?
C413 C414 C415 117.8(5) ?
C413 C414 C418 123.6(6) ?
C415 C414 C418 118.6(6) ?
C414 C415 C416 122.1(5) ?
C414 C415 H415 118.9 ?
C416 C415 H415 118.9 ?
C411 C416 C415 118.6(5) ?
C411 C416 C419 120.7(4) ?
C415 C416 C419 120.6(5) ?
C412 C417 H4D7 109.5 ?
C412 C417 H4E7 109.5 ?
H4D7 C417 H4E7 109.5 ?
C412 C417 H4F7 109.5 ?
H4D7 C417 H4F7 109.5 ?
H4E7 C417 H4F7 109.5 ?
C414 C418 H4D8 109.5 ?
C414 C418 H4E8 109.5 ?
H4D8 C418 H4E8 109.5 ?
C414 C418 H4F8 109.5 ?
H4D8 C418 H4F8 109.5 ?
H4E8 C418 H4F8 109.5 ?
C416 C419 H4D9 109.5 ?
C416 C419 H4E9 109.5 ?
H4D9 C419 H4E9 109.5 ?
C416 C419 H4F9 109.5 ?
H4D9 C419 H4F9 109.5 ?
H4E9 C419 H4F9 109.5 ?
C426 C421 C422 120.7(4) ?
C426 C421 C4M2 120.2(4) ?
C422 C421 C4M2 119.1(4) ?
C423 C422 C421 117.8(4) ?
C423 C422 C427 121.0(4) ?
C421 C422 C427 121.3(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.959(3) .
Fe1 N13 1.961(3) .
Fe1 N12 1.965(3) .
Fe1 N14 1.971(3) .
Fe1 N15 2.030(3) .
Fe1 N17 2.047(3) .
N11 C1A1 1.381(5) .
N11 C1A2 1.383(5) .
N12 C1A4 1.375(5) .
N12 C1A3 1.382(5) .
N13 C1A5 1.371(5) .
N13 C1A6 1.381(5) .
N14 C1A8 1.373(5) .
N14 C1A7 1.375(5) .
N15 C11 1.321(5) .
N15 C13 1.387(5) .
C11 N16 1.359(5) .
C11 C14 1.492(6) .
N16 C12 1.365(5) .
N16 H16N 0.8800 .
C12 C13 1.343(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N17 C15 1.319(5) .
N17 C17 1.390(6) .
C15 N18 1.359(6) .
C15 C18 1.476(6) .
N18 C16 1.352(6) .
N18 H18N 0.8800 .
C16 C17 1.344(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C1A1 C1M4 1.389(6) .
C1A1 C1B1 1.423(6) .
C1A2 C1M1 1.393(5) .
C1A2 C1B2 1.434(6) .
C1A3 C1M1 1.396(6) .
C1A3 C1B3 1.432(6) .
C1A4 C1M2 1.405(5) .
C1A4 C1B4 1.437(5) .
C1A5 C1M2 1.388(5) .
C1A5 C1B5 1.459(6) .
C1A6 C1M3 1.394(5) .
C1A6 C1B6 1.446(6) .
C1A7 C1M3 1.395(6) .
C1A7 C1B7 1.438(6) .
C1A8 C1M4 1.395(6) .
C1A8 C1B8 1.437(6) .
C1B1 C1B2 1.333(6) .
C1B1 H1B1 0.9500 .
C1B2 H1B2 0.9500 .
C1B3 C1B4 1.359(6) .
C1B3 H1B3 0.9500 .
C1B4 H1B4 0.9500 .
C1B5 C1B6 1.332(6) .
C1B5 H1B5 0.9500 .
C1B6 H1B6 0.9500 .
C1B7 C1B8 1.359(6) .
C1B7 H1B7 0.9500 .
C1B8 H1B8 0.9500 .
C1M1 C111 1.496(5) .
C1M2 C121 1.472(5) .
C1M3 C131 1.503(5) .
C1M4 C141 1.509(6) .
C111 C116 1.402(6) .
C111 C112 1.413(5) .
C112 C113 1.381(6) .
C112 C117 1.503(6) .
C113 C114 1.404(6) .
C113 H113 0.9500 .
C114 C115 1.373(6) .
C114 C118 1.501(6) .
C115 C116 1.399(5) .
C115 H115 0.9500 .
C116 C119 1.513(6) .
C117 H1D7 0.9800 .
C117 H1E7 0.9800 .
C117 H1F7 0.9800 .
C118 H1D8 0.9800 .
C118 H1E8 0.9800 .
C118 H1F8 0.9800 .
C119 H1D9 0.9800 .
C119 H1E9 0.9800 .
C119 H1F9 0.9800 .
C121 C126 1.414(5) .
C121 C122 1.421(6) .
C122 C123 1.384(6) .
C122 C127 1.490(6) .
C123 C124 1.360(7) .
C123 H123 0.9500 .
C124 C125 1.402(7) .
C124 C128 1.543(7) .
C125 C126 1.392(6) .
C125 H125 0.9500 .
C126 C129 1.484(7) .
C127 H1G7 0.9800 .
C127 H1H7 0.9800 .
C127 H1I7 0.9800 .
C128 H1G8 0.9800 .
C128 H1H8 0.9800 .
C128 H1I8 0.9800 .
C129 H1G9 0.9800 .
C129 H1H9 0.9800 .
C129 H1I9 0.9800 .
C131 C132 1.408(6) .
C131 C136 1.421(6) .
C132 C133 1.383(6) .
C132 C137 1.519(6) .
C133 C134 1.414(6) .
C133 H133 0.9500 .
C134 C135 1.382(6) .
C134 C138 1.499(6) .
C135 C136 1.388(6) .
C135 H135 0.9500 .
C136 C139 1.501(6) .
C137 H1J7 0.9800 .
C137 H1K7 0.9800 .
C137 H1L7 0.9800 .
C138 H1J8 0.9800 .
C138 H1K8 0.9800 .
C138 H1L8 0.9800 .
C139 H1J9 0.9800 .
C139 H1K9 0.9800 .
C139 H1L9 0.9800 .
C141 C142 1.406(7) .
C141 C146 1.409(7) .
C142 C143 1.401(8) .
C142 C147 1.520(9) .
C143 C144 1.366(9) .
C143 H143 0.9500 .
C144 C145 1.388(9) .
C144 C148 1.531(8) .
C145 C146 1.381(7) .
C145 H145 0.9500 .
C146 C149 1.493(8) .
C147 H1M7 0.9800 .
C147 H1N7 0.9800 .
C147 H1P7 0.9800 .
C148 H1M8 0.9800 .
C148 H1N8 0.9800 .
C148 H1P8 0.9800 .
C149 H1M9 0.9800 .
C149 H1N9 0.9800 .
C149 H1P9 0.9800 .
Fe2 N24 1.953(3) .
Fe2 N22 1.958(3) .
Fe2 N23 1.965(3) .
Fe2 N21 1.969(3) .
Fe2 N27 2.028(3) .
Fe2 N25 2.032(3) .
N21 C2A2 1.379(5) .
N21 C2A1 1.391(5) .
N22 C2A4 1.380(5) .
N22 C2A3 1.388(5) .
N23 C2A6 1.379(5) .
N23 C2A5 1.388(5) .
N24 C2A8 1.375(5) .
N24 C2A7 1.377(5) .
N25 C21 1.307(6) .
N25 C23 1.440(6) .
C21 N26 1.386(7) .
C21 C24 1.440(8) .
N26 C22 1.388(6) .
N26 H26N 0.8800 .
C22 C23 1.322(7) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N27 C25 1.338(5) .
N27 C27 1.405(6) .
C25 N28 1.357(6) .
C25 C28 1.463(6) .
N28 C26 1.374(6) .
N28 H28N 0.8800 .
C26 C27 1.357(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C2A1 C2M4 1.387(6) .
C2A1 C2B1 1.442(5) .
C2A2 C2M1 1.398(6) .
C2A2 C2B2 1.430(6) .
C2A3 C2M1 1.387(6) .
C2A3 C2B3 1.434(6) .
C2A4 C2M2 1.412(5) .
C2A4 C2B4 1.431(6) .
C2A5 C2M2 1.394(6) .
C2A5 C2B5 1.444(6) .
C2A6 C2M3 1.385(6) .
C2A6 C2B6 1.456(6) .
C2A7 C2M3 1.390(6) .
C2A7 C2B7 1.429(6) .
C2A8 C2M4 1.408(5) .
C2A8 C2B8 1.436(6) .
C2B1 C2B2 1.371(6) .
C2B1 H2B1 0.9500 .
C2B2 H2B2 0.9500 .
C2B3 C2B4 1.362(5) .
C2B3 H2B3 0.9500 .
C2B4 H2B4 0.9500 .
C2B5 C2B6 1.347(6) .
C2B5 H2B5 0.9500 .
C2B6 H2B6 0.9500 .
C2B7 C2B8 1.348(6) .
C2B7 H2B7 0.9500 .
C2B8 H2B8 0.9500 .
C2M1 C211 1.509(5) .
C2M2 C221 1.500(6) .
C2M3 C231 1.513(6) .
C2M4 C241 1.478(6) .
C211 C216 1.380(6) .
C211 C212 1.406(6) .
C212 C213 1.384(6) .
C212 C217 1.501(6) .
C213 C214 1.389(6) .
C213 H213 0.9500 .
C214 C215 1.397(6) .
C214 C218 1.507(6) .
C215 C216 1.401(5) .
C215 H215 0.9500 .
C216 C219 1.493(6) .
C217 H2D7 0.9800 .
C217 H2E7 0.9800 .
C217 H2F7 0.9800 .
C218 H2D8 0.9800 .
C218 H2E8 0.9800 .
C218 H2F8 0.9800 .
C219 H2D9 0.9800 .
C219 H2E9 0.9800 .
C219 H2F9 0.9800 .
C221 C222 1.394(7) .
C221 C226 1.402(6) .
C222 C223 1.410(7) .
C222 C227 1.519(8) .
C223 C224 1.368(8) .
C223 H223 0.9500 .
C224 C225 1.391(8) .
C224 C228 1.496(7) .
C225 C226 1.414(7) .
C225 H225 0.9500 .
C226 C229 1.477(7) .
C227 H2G7 0.9800 .
C227 H2H7 0.9800 .
C227 H2I7 0.9800 .
C228 H2G8 0.9800 .
C228 H2H8 0.9800 .
C228 H2I8 0.9800 .
C229 H2G9 0.9800 .
C229 H2H9 0.9800 .
C229 H2I9 0.9800 .
C231 C236 1.398(6) .
C231 C232 1.399(6) .
C232 C233 1.398(6) .
C232 C237 1.528(7) .
C233 C234 1.370(7) .
C233 H233 0.9500 .
C234 C235 1.397(7) .
C234 C238 1.491(6) .
C235 C236 1.395(6) .
C235 H235 0.9500 .
C236 C239 1.513(6) .
C237 H2J7 0.9800 .
C237 H2K7 0.9800 .
C237 H2L7 0.9800 .
C238 H2J8 0.9800 .
C238 H2K8 0.9800 .
C238 H2L8 0.9800 .
C239 H2J9 0.9800 .
C239 H2K9 0.9800 .
C239 H2L9 0.9800 .
C241 C242 1.391(6) .
C241 C246 1.408(5) .
C242 C243 1.391(6) .
C242 C247 1.515(6) .
C243 C244 1.382(6) .
C243 H243 0.9500 .
C244 C245 1.380(7) .
C244 C248 1.518(7) .
C245 C246 1.414(6) .
C245 H245 0.9500 .
C246 C249 1.497(6) .
C247 H2M7 0.9800 .
C247 H2N7 0.9800 .
C247 H2P7 0.9800 .
C248 H2M8 0.9800 .
C248 H2N8 0.9800 .
C248 H2P8 0.9800 .
C249 H2M9 0.9800 .
C249 H2N9 0.9800 .
C249 H2P9 0.9800 .
Fe3 N31 2.066(3) .
Fe3 N33 2.066(3) .
Fe3 N34 2.082(3) .
Fe3 N32 2.084(3) .
Fe3 N35A 2.123(4) .
Fe3 N35B 2.204(5) .
N35A C31A 1.3268 .
N35A C33A 1.3896 .
C31A N36A 1.3696 .
C31A C34A 1.4782 .
N36A C32A 1.3574 .
C32A C33A 1.3559 .
N35B C31B 1.3271 .
N35B C33B 1.3884 .
C31B N36B 1.3707 .
C31B C34B 1.4778 .
N36B C32B 1.3568 .
C32B C33B 1.3565 .
N31 C3A2 1.372(5) .
N31 C3A1 1.381(5) .
N32 C3A3 1.371(5) .
N32 C3A4 1.372(5) .
N33 C3A6 1.361(5) .
N33 C3A5 1.372(5) .
N34 C3A7 1.370(5) .
N34 C3A8 1.375(5) .
C3A1 C3M4 1.398(6) .
C3A1 C3B1 1.462(6) .
C3A2 C3M1 1.394(6) .
C3A2 C3B2 1.443(6) .
C3A3 C3M1 1.413(6) .
C3A3 C3B3 1.438(6) .
C3A4 C3M2 1.396(6) .
C3A4 C3B4 1.438(6) .
C3A5 C3M2 1.411(5) .
C3A5 C3B5 1.440(6) .
C3A6 C3M3 1.411(6) .
C3A6 C3B6 1.452(6) .
C3A7 C3M3 1.396(6) .
C3A7 C3B7 1.436(6) .
C3A8 C3M4 1.417(6) .
C3A8 C3B8 1.435(5) .
C3B1 C3B2 1.356(6) .
C3B1 H3B1 0.9500 .
C3B2 H3B2 0.9500 .
C3B3 C3B4 1.340(6) .
C3B3 H3B3 0.9500 .
C3B4 H3B4 0.9500 .
C3B5 C3B6 1.338(6) .
C3B5 H3B5 0.9500 .
C3B6 H3B6 0.9500 .
C3B7 C3B8 1.347(6) .
C3B7 H3B7 0.9500 .
C3B8 H3B8 0.9500 .
C3M1 C311 1.511(5) .
C3M2 C321 1.513(6) .
C3M3 C331 1.497(5) .
C3M4 C341 1.491(6) .
C311 C316 1.394(6) .
C311 C312 1.404(7) .
C312 C313 1.384(6) .
C312 C317 1.512(7) .
C313 C314 1.405(7) .
C313 H313 0.9500 .
C314 C315 1.390(7) .
C314 C318 1.511(6) .
C315 C316 1.391(6) .
C315 H315 0.9500 .
C316 C319 1.510(7) .
C317 H3D7 0.9800 .
C317 H3E7 0.9800 .
C317 H3F7 0.9800 .
C318 H3D8 0.9800 .
C318 H3E8 0.9800 .
C318 H3F8 0.9800 .
C319 H3D9 0.9800 .
C319 H3E9 0.9800 .
C319 H3F9 0.9800 .
C321 C326 1.385(6) .
C321 C322 1.392(6) .
C322 C323 1.383(7) .
C322 C327 1.539(7) .
C323 C324 1.367(8) .
C323 H323 0.9500 .
C324 C325 1.371(8) .
C324 C328 1.533(7) .
C325 C326 1.397(7) .
C325 H325 0.9500 .
C326 C329 1.477(7) .
C327 H3G7 0.9800 .
C327 H3H7 0.9800 .
C327 H3I7 0.9800 .
C328 H3G8 0.9800 .
C328 H3H8 0.9800 .
C328 H3I8 0.9800 .
C329 H3G9 0.9800 .
C329 H3H9 0.9800 .
C329 H3I9 0.9800 .
C331 C336 1.408(6) .
C331 C332 1.412(6) .
C332 C333 1.394(6) .
C332 C337 1.512(6) .
C333 C334 1.390(6) .
C333 H333 0.9500 .
C334 C335 1.385(6) .
C334 C338 1.509(6) .
C335 C336 1.400(6) .
C335 H335 0.9500 .
C336 C339 1.501(6) .
C337 H3J7 0.9800 .
C337 H3K7 0.9800 .
C337 H3L7 0.9800 .
C338 H3J8 0.9800 .
C338 H3K8 0.9800 .
C338 H3L8 0.9800 .
C339 H3J9 0.9800 .
C339 H3K9 0.9800 .
C339 H3L9 0.9800 .
C341 C342 1.393(6) .
C341 C346 1.395(6) .
C342 C343 1.395(7) .
C342 C347 1.507(7) .
C343 C344 1.362(8) .
C343 H343 0.9500 .
C344 C345 1.394(8) .
C344 C348 1.514(7) .
C345 C346 1.409(7) .
C345 H345 0.9500 .
C346 C349 1.503(7) .
C347 H3M7 0.9800 .
C347 H3N7 0.9800 .
C347 H3P7 0.9800 .
C348 H3M8 0.9800 .
C348 H3N8 0.9800 .
C348 H3P8 0.9800 .
C349 H3M9 0.9800 .
C349 H3N9 0.9800 .
C349 H3L9 0.9800 .
Fe4A N44 2.062(3) .
Fe4A N42 2.065(4) .
Fe4A N41 2.073(3) .
Fe4A N43 2.104(3) .
Fe4A N45A 2.163(3) .
N45A C41A 1.3271 .
N45A C43A 1.3883 .
C41A N46A 1.3709 .
C41A C44A 1.4781 .
N46A C42A 1.3569 .
C42A C43A 1.3560 .
Fe4B N42 2.066(4) .
Fe4B N44 2.075(4) .
Fe4B N43 2.085(4) .
Fe4B N45B 2.117(9) .
Fe4B N41 2.131(4) .
N45B C41B 1.3262 .
N45B C43B 1.3898 .
C41B N46B 1.3703 .
C41B C44B 1.4782 .
N46B C42B 1.3572 .
C42B C43B 1.3562 .
Cl4 C10S 1.710(19) .
Cl5 C10S 1.743(19) .
N41 C4A1 1.376(5) .
N41 C4A2 1.381(5) .
N42 C4A3 1.366(5) .
N42 C4A4 1.390(5) .
N43 C4A6 1.359(5) .
N43 C4A5 1.385(5) .
N44 C4A8 1.371(5) .
N44 C4A7 1.379(5) .
C4A1 C4M4 1.394(6) .
C4A1 C4B1 1.437(6) .
C4A2 C4M1 1.390(6) .
C4A2 C4B2 1.437(6) .
C4A3 C4M1 1.405(6) .
C4A3 C4B3 1.452(6) .
C4A4 C4M2 1.400(5) .
C4A4 C4B4 1.425(6) .
C4A5 C4M2 1.405(6) .
C4A5 C4B5 1.437(6) .
C4A6 C4M3 1.407(6) .
C4A6 C4B6 1.447(6) .
C4A7 C4M3 1.402(5) .
C4A7 C4B7 1.426(6) .
C4A8 C4M4 1.398(6) .
C4A8 C4B8 1.455(6) .
C4B1 C4B2 1.358(6) .
C4B1 H4B1 0.9500 .
C4B2 H4B2 0.9500 .
C4B3 C4B4 1.356(6) .
C4B3 H4B3 0.9500 .
C4B4 H4B4 0.9500 .
C4B5 C4B6 1.356(6) .
C4B5 H4B5 0.9500 .
C4B6 H4B6 0.9500 .
C4B7 C4B8 1.345(5) .
C4B7 H4B7 0.9500 .
C4B8 H4B8 0.9500 .
C4M1 C411 1.507(6) .
C4M2 C421 1.502(5) .
C4M3 C431 1.503(6) .
C4M4 C441 1.512(6) .
C411 C416 1.392(7) .
C411 C412 1.412(7) .
C412 C413 1.391(7) .
C412 C417 1.497(7) .
C413 C414 1.363(8) .
C413 H413 0.9500 .
C414 C415 1.378(9) .
C414 C418 1.505(7) .
C415 C416 1.402(7) .
C415 H415 0.9500 .
C416 C419 1.503(8) .
C417 H4D7 0.9800 .
C417 H4E7 0.9800 .
C417 H4F7 0.9800 .
C418 H4D8 0.9800 .
C418 H4E8 0.9800 .
C418 H4F8 0.9800 .
C419 H4D9 0.9800 .
C419 H4E9 0.9800 .
C419 H4F9 0.9800 .
C421 C426 1.397(6) .
C421 C422 1.404(6) .
C422 C423 1.398(6) .
C422 C427 1.503(6) .
C423 C424 1.373(6) .
C423 H423 0.9500 .
C424 C425 1.371(6) .
C424 C428 1.527(6) .
C425 C426 1.398(6) .
C425 H425 0.9500 .
C426 C429 1.516(6) .
C427 H4G7 0.9800 .
C427 H4H7 0.9800 .
C427 H4I7 0.9800 .
C428 H4G8 0.9800 .
C428 H4H8 0.9800 .
C428 H4I8 0.9800 .
C429 H4G9 0.9800 .
C429 H4H9 0.9800 .
C429 H4I9 0.9800 .
C431 C436 1.395(6) .
C431 C432 1.406(6) .
C432 C433 1.396(6) .
C432 C437 1.501(7) .
C433 C434 1.384(6) .
C433 H433 0.9500 .
C434 C435 1.393(7) .
C434 C438 1.495(6) .
C435 C436 1.397(6) .
C435 H435 0.9500 .
C436 C439 1.501(6) .
C437 H4J7 0.9800 .
C437 H4K7 0.9800 .
C437 H4L7 0.9800 .
C438 H4J8 0.9800 .
C438 H4K8 0.9800 .
C438 H4L8 0.9800 .
C439 H4J9 0.9800 .
C439 H4K9 0.9800 .
C439 H4L9 0.9800 .
C441 C442 1.390(6) .
C441 C446 1.401(6) .
C442 C443 1.394(7) .
C442 C447 1.492(7) .
C443 C444 1.370(8) .
C443 H443 0.9500 .
C444 C445 1.386(8) .
C444 C448 1.526(7) .
C445 C446 1.396(7) .
C445 H445 0.9500 .
C446 C449 1.479(7) .
C447 H4M7 0.9800 .
C447 H4N7 0.9800 .
C447 H4P7 0.9800 .
C448 H4M8 0.9800 .
C448 H4N8 0.9800 .
C448 H4P8 0.9800 .
C449 H4M9 0.9800 .
C449 H4N9 0.9800 .
C449 H4P9 0.9800 .
C1S C6S 1.368(9) .
C1S C2S 1.422(11) .
C1S C7S 1.552(12) .
C2S C3S 1.425(13) .
C3S C4S 1.479(13) .
C4S C5S 1.437(11) .
C5S C6S 1.481(10) .
Cl1 C9S 1.65(2) .
Cl1 C8S 1.685(16) .
Cl2 C8S 1.767(16) .
C9S Cl3 1.725(17) .
N35S C31S 1.3272 .
N35S C33S 1.3887 .
C31S N36S 1.3703 .
C31S C34S 1.4782 .
N36S C32S 1.3574 .
C32S C33S 1.3557 .
C2OS O2S 1.498(17) 2_565
C2OS O2S 1.498(17) .
O2S O2S 1.46(3) 2_565
