#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/04/4310449.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_4310449
loop_
_publ_author_name
'Liliya A. Yatsunyk'
'F. Ann Walker'
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       liliya@u.arizona.edu
_publ_contact_author_fax         520-621-9300
_publ_contact_author_name        'Liliya Yatsunyk'
_publ_contact_author_phone       520-621-9697
_publ_section_title
;
 Structural, NMR, and EPR Studies of S=1/2 and S=3/2 Fe(III)
 Bis(4-Cyanopyridine) Complexes of Dodecasubstituted Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              757
_journal_page_last               777
_journal_paper_doi               10.1021/ic035010q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     'Fe N8 C74 H70 Cl7 O4'
_chemical_formula_iupac          '[Fe N8 C72 H68](Cl O4) * 2(C H Cl3)'
_chemical_formula_structural
;
[Fe (N4 C60 H60) (N4 C12 H8)]+ (Cl O4)- 2(C H Cl3)
;
_chemical_formula_sum            'C74 H70 Cl7 Fe N8 O4'
_chemical_formula_weight         1439.38
_chemical_name_common            '[FeOETPP(4-CNPy)2]Cl'
_chemical_name_systematic
; 
  bis{4-cyanopyridine}octaethyltetraphenylporphinato 
Iron(III) perchlorate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.2500(10)
_cell_angle_beta                 99.0500(10)
_cell_angle_gamma                97.3910(10)
_cell_formula_units_Z            4
_cell_length_a                   14.3386(4)
_cell_length_b                   21.7212(5)
_cell_length_c                   24.1113(6)
_cell_measurement_temperature    170(2)
_cell_volume                     7174.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.5035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103862
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular block'
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1750
_refine_ls_number_reflns         103862
_refine_ls_number_restraints     2270
_refine_ls_restrained_S_all      0.649
_refine_ls_R_factor_all          0.2480
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                26940
_reflns_number_total             103862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035010qsi20030827_074716.cif
_cod_data_source_block           a_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     P-1
_cod_database_code               4310449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25715(6) 0.72936(4) 0.37238(3) 0.0194(2) Uani 1 1 d DU . .
N11 N 0.3019(3) 0.7429(2) 0.30129(16) 0.0156(11) Uani 1 1 d DU . .
N12 N 0.2129(3) 0.8126(2) 0.38198(18) 0.0162(11) Uani 1 1 d DU . .
N13 N 0.2068(3) 0.7137(2) 0.44120(17) 0.0193(12) Uani 1 1 d DU . .
N14 N 0.3122(3) 0.6508(2) 0.36734(17) 0.0187(12) Uani 1 1 d DU . .
N15 N 0.4005(3) 0.7821(2) 0.4248(2) 0.0383(14) Uani 1 1 d DU . .
N16 N 0.7595(4) 0.8743(3) 0.5366(3) 0.063(2) Uani 1 1 d DU . .
N17 N 0.1181(3) 0.6829(2) 0.31811(19) 0.0259(13) Uani 1 1 d DU . .
N18 N -0.2026(4) 0.5993(3) 0.1580(2) 0.0450(17) Uani 1 1 d DU . .
C101 C 0.2591(4) 0.7804(3) 0.2674(2) 0.0203(15) Uani 1 1 d DU . .
C102 C 0.2405(4) 0.8405(3) 0.2920(2) 0.0184(14) Uani 1 1 d DU . .
C103 C 0.2360(4) 0.8582(3) 0.3509(2) 0.0207(14) Uani 1 1 d DU . .
C104 C 0.2507(4) 0.9200(3) 0.3880(2) 0.0233(15) Uani 1 1 d DU . .
C105 C 0.2314(4) 0.9130(3) 0.4398(2) 0.0246(15) Uani 1 1 d DU . .
C106 C 0.2021(4) 0.8474(3) 0.4354(2) 0.0172(14) Uani 1 1 d DU . .
C107 C 0.1559(4) 0.8148(3) 0.4715(2) 0.0181(14) Uani 1 1 d DU . .
C108 C 0.1440(4) 0.7493(3) 0.4657(2) 0.0163(14) Uani 1 1 d DU . .
C109 C 0.0715(4) 0.7066(3) 0.4824(2) 0.0187(14) Uani 1 1 d DU . .
C110 C 0.0951(4) 0.6473(3) 0.4707(2) 0.0191(14) Uani 1 1 d DU . .
C111 C 0.1842(4) 0.6526(3) 0.4489(2) 0.0169(14) Uani 1 1 d DU . .
C112 C 0.2475(4) 0.6087(3) 0.4431(2) 0.0163(14) Uani 1 1 d DU . .
C113 C 0.3205(4) 0.6165(3) 0.4111(2) 0.0183(14) Uani 1 1 d DU . .
C114 C 0.4110(4) 0.5928(3) 0.4147(2) 0.0192(15) Uani 1 1 d DU . .
C115 C 0.4526(4) 0.6086(3) 0.3713(2) 0.0204(15) Uani 1 1 d DU . .
C116 C 0.3884(4) 0.6403(2) 0.3406(2) 0.0164(14) Uani 1 1 d DU . .
C117 C 0.3911(4) 0.6548(3) 0.2855(2) 0.0192(15) Uani 1 1 d DU . .
C118 C 0.3341(4) 0.6958(3) 0.2642(2) 0.0185(14) Uani 1 1 d DU . .
C119 C 0.3026(4) 0.7010(3) 0.2057(2) 0.0259(16) Uani 1 1 d DU . .
C120 C 0.2560(4) 0.7514(3) 0.2074(2) 0.0189(14) Uani 1 1 d DU . .
C121 C 0.2318(4) 0.8890(3) 0.2563(2) 0.0252(16) Uani 1 1 d DU . .
C122 C 0.3049(4) 0.9102(3) 0.2302(3) 0.0386(18) Uani 1 1 d DU . .
H12A H 0.3621 0.8923 0.2340 0.046 Uiso 1 1 calc R . .
C123 C 0.2972(5) 0.9563(3) 0.1992(3) 0.053(2) Uani 1 1 d DU . .
H12P H 0.3494 0.9708 0.1826 0.064 Uiso 1 1 calc R . .
C124 C 0.2134(5) 0.9819(3) 0.1919(3) 0.058(2) Uani 1 1 d DU . .
H12E H 0.2070 1.0129 0.1692 0.070 Uiso 1 1 calc R . .
C125 C 0.1398(5) 0.9619(3) 0.2178(3) 0.047(2) Uani 1 1 d DU . .
H12F H 0.0826 0.9796 0.2133 0.056 Uiso 1 1 calc R . .
C126 C 0.1475(4) 0.9167(3) 0.2502(3) 0.0351(18) Uani 1 1 d DU . .
H12B H 0.0965 0.9041 0.2684 0.042 Uiso 1 1 calc R . .
C127 C 0.2931(4) 0.9828(3) 0.3767(3) 0.0439(19) Uani 1 1 d DU . .
H12I H 0.2635 1.0174 0.3966 0.053 Uiso 1 1 calc R . .
H12J H 0.2791 0.9814 0.3349 0.053 Uiso 1 1 calc R . .
C128 C 0.4027(5) 0.9966(4) 0.3986(3) 0.097(3) Uani 1 1 d DU . .
H12K H 0.4271 1.0410 0.3991 0.146 Uiso 1 1 calc R . .
H12L H 0.4334 0.9684 0.3729 0.146 Uiso 1 1 calc R . .
H12M H 0.4169 0.9891 0.4376 0.146 Uiso 1 1 calc R . .
C129 C 0.2515(4) 0.9646(3) 0.4941(3) 0.0441(19) Uani 1 1 d DU . .
H12C H 0.1949 0.9627 0.5129 0.053 Uiso 1 1 calc R . .
H12O H 0.2620 1.0066 0.4839 0.053 Uiso 1 1 calc R . .
C130 C 0.3401(4) 0.9584(3) 0.5371(2) 0.064(2) Uani 1 1 d DU . .
H13A H 0.3457 0.9896 0.5733 0.095 Uiso 1 1 calc R . .
H13B H 0.3978 0.9664 0.5208 0.095 Uiso 1 1 calc R . .
H13Q H 0.3330 0.9154 0.5444 0.095 Uiso 1 1 calc R . .
C131 C 0.1171(4) 0.8536(3) 0.5186(2) 0.0209(15) Uani 1 1 d DU . .
C132 C 0.0479(4) 0.8906(3) 0.5081(3) 0.0422(19) Uani 1 1 d DU . .
H13D H 0.0193 0.8895 0.4695 0.051 Uiso 1 1 calc R . .
C133 C 0.0196(4) 0.9292(3) 0.5529(3) 0.0396(19) Uani 1 1 d DU . .
H13E H -0.0291 0.9537 0.5448 0.047 Uiso 1 1 calc R . .
C134 C 0.0611(5) 0.9327(3) 0.6090(3) 0.0379(18) Uani 1 1 d DU . .
H13F H 0.0412 0.9591 0.6397 0.045 Uiso 1 1 calc R . .
C135 C 0.1318(4) 0.8974(3) 0.6198(3) 0.0395(18) Uani 1 1 d DU . .
H13G H 0.1633 0.9013 0.6583 0.047 Uiso 1 1 calc R . .
C136 C 0.1577(4) 0.8569(3) 0.5765(2) 0.0325(17) Uani 1 1 d DU . .
H13H H 0.2035 0.8307 0.5854 0.039 Uiso 1 1 calc R . .
C137 C -0.0187(4) 0.7227(3) 0.4997(2) 0.0264(16) Uani 1 1 d DU . .
H13J H -0.0040 0.7624 0.5299 0.032 Uiso 1 1 calc R . .
H13K H -0.0475 0.6883 0.5164 0.032 Uiso 1 1 calc R . .
C138 C -0.0914(4) 0.7312(3) 0.4490(2) 0.0404(19) Uani 1 1 d DU . .
H13L H -0.1461 0.7472 0.4633 0.061 Uiso 1 1 calc R . .
H13M H -0.1137 0.6902 0.4217 0.061 Uiso 1 1 calc R . .
H13C H -0.0610 0.7618 0.4296 0.061 Uiso 1 1 calc R . .
C139 C 0.0325(4) 0.5855(3) 0.4707(2) 0.0250(15) Uani 1 1 d DU . .
H13O H -0.0231 0.5950 0.4886 0.030 Uiso 1 1 calc R . .
H13P H 0.0694 0.5608 0.4939 0.030 Uiso 1 1 calc R . .
C140 C -0.0029(4) 0.5460(3) 0.4092(2) 0.0450(19) Uani 1 1 d DU . .
H14A H -0.0439 0.5066 0.4100 0.067 Uiso 1 1 calc R . .
H14B H 0.0522 0.5356 0.3919 0.067 Uiso 1 1 calc R . .
H14C H -0.0395 0.5705 0.3862 0.067 Uiso 1 1 calc R . .
C141 C 0.2408(4) 0.5542(3) 0.4708(2) 0.0225(15) Uani 1 1 d DU . .
C142 C 0.2526(4) 0.5659(3) 0.5314(2) 0.0288(16) Uani 1 1 d DU . .
H14D H 0.2625 0.6083 0.5534 0.035 Uiso 1 1 calc R . .
C143 C 0.2496(4) 0.5151(3) 0.5588(3) 0.0350(18) Uani 1 1 d DU . .
H14F H 0.2578 0.5231 0.5995 0.042 Uiso 1 1 calc R . .
C144 C 0.2350(4) 0.4539(3) 0.5274(3) 0.046(2) Uani 1 1 d DU . .
H14G H 0.2355 0.4197 0.5467 0.056 Uiso 1 1 calc R . .
C145 C 0.2194(4) 0.4411(3) 0.4675(3) 0.0392(18) Uani 1 1 d DU . .
H14H H 0.2057 0.3984 0.4458 0.047 Uiso 1 1 calc R . .
C146 C 0.2240(4) 0.4911(3) 0.4401(3) 0.0382(18) Uani 1 1 d DU . .
H14I H 0.2156 0.4824 0.3992 0.046 Uiso 1 1 calc R . .
C147 C 0.4559(4) 0.5628(3) 0.4627(2) 0.0288(16) Uani 1 1 d DU . .
H14J H 0.5051 0.5386 0.4492 0.035 Uiso 1 1 calc R . .
H14K H 0.4059 0.5326 0.4720 0.035 Uiso 1 1 calc R . .
C148 C 0.5024(4) 0.6144(3) 0.5175(2) 0.0446(19) Uani 1 1 d DU . .
H14L H 0.5365 0.5946 0.5460 0.067 Uiso 1 1 calc R . .
H14M H 0.4525 0.6348 0.5336 0.067 Uiso 1 1 calc R . .
H14N H 0.5476 0.6465 0.5075 0.067 Uiso 1 1 calc R . .
C149 C 0.5550(4) 0.6038(3) 0.3649(2) 0.0302(16) Uani 1 1 d DU . .
H14O H 0.5570 0.5886 0.3237 0.036 Uiso 1 1 calc R . .
H14P H 0.5782 0.5723 0.3860 0.036 Uiso 1 1 calc R . .
C150 C 0.6211(4) 0.6680(3) 0.3880(2) 0.0400(19) Uani 1 1 d DU . .
H15A H 0.6859 0.6636 0.3814 0.060 Uiso 1 1 calc R . .
H15B H 0.6226 0.6818 0.4293 0.060 Uiso 1 1 calc R . .
H15P H 0.5972 0.6996 0.3680 0.060 Uiso 1 1 calc R . .
C151 C 0.4536(4) 0.6239(3) 0.2498(2) 0.0197(15) Uani 1 1 d DU . .
C152 C 0.4346(4) 0.5598(3) 0.2258(2) 0.0307(16) Uani 1 1 d DU . .
H15D H 0.3808 0.5343 0.2331 0.037 Uiso 1 1 calc R . .
C153 C 0.4927(5) 0.5319(3) 0.1913(3) 0.051(2) Uani 1 1 d DU . .
H15E H 0.4761 0.4884 0.1722 0.062 Uiso 1 1 calc R . .
C154 C 0.5762(5) 0.5684(4) 0.1849(3) 0.061(2) Uani 1 1 d DU . .
H15F H 0.6190 0.5489 0.1635 0.073 Uiso 1 1 calc R . .
C155 C 0.5967(5) 0.6326(3) 0.2096(3) 0.053(2) Uani 1 1 d DU . .
H15G H 0.6530 0.6575 0.2046 0.064 Uiso 1 1 calc R . .
C156 C 0.5357(4) 0.6606(3) 0.2415(2) 0.0216(15) Uani 1 1 d DU . .
H15H H 0.5494 0.7049 0.2580 0.026 Uiso 1 1 calc R . .
C157 C 0.3029(4) 0.6511(3) 0.1521(2) 0.0313(17) Uani 1 1 d DU . .
H15I H 0.2968 0.6710 0.1183 0.038 Uiso 1 1 calc R . .
H15J H 0.3651 0.6356 0.1559 0.038 Uiso 1 1 calc R . .
C158 C 0.2230(5) 0.5949(3) 0.1413(3) 0.054(2) Uani 1 1 d DU . .
H15K H 0.2261 0.5646 0.1060 0.081 Uiso 1 1 calc R . .
H15L H 0.1611 0.6098 0.1371 0.081 Uiso 1 1 calc R . .
H15M H 0.2301 0.5739 0.1739 0.081 Uiso 1 1 calc R . .
C159 C 0.1962(4) 0.7677(3) 0.1560(2) 0.0333(17) Uani 1 1 d DU . .
H15C H 0.1591 0.8007 0.1706 0.040 Uiso 1 1 calc R . .
H15O H 0.1496 0.7293 0.1353 0.040 Uiso 1 1 calc R . .
C160 C 0.2520(4) 0.7920(3) 0.1115(2) 0.052(2) Uani 1 1 d DU . .
H16A H 0.2087 0.8091 0.0849 0.078 Uiso 1 1 calc R . .
H16B H 0.2766 0.7567 0.0898 0.078 Uiso 1 1 calc R . .
H16C H 0.3055 0.8256 0.1319 0.078 Uiso 1 1 calc R . .
C161 C 0.4294(5) 0.7768(3) 0.4800(3) 0.0427(19) Uani 1 1 d DU . .
H16D H 0.3850 0.7552 0.4980 0.051 Uiso 1 1 calc R . .
C162 C 0.5193(5) 0.8012(3) 0.5106(3) 0.052(2) Uani 1 1 d DU . .
H16E H 0.5367 0.7970 0.5492 0.063 Uiso 1 1 calc R . .
C163 C 0.5845(4) 0.8320(3) 0.4845(3) 0.0359(18) Uani 1 1 d DU . .
C164 C 0.5555(5) 0.8372(3) 0.4296(3) 0.0426(19) Uani 1 1 d DU . .
H16F H 0.5993 0.8576 0.4104 0.051 Uiso 1 1 calc R . .
C165 C 0.4644(4) 0.8135(3) 0.4018(3) 0.0395(19) Uani 1 1 d DU . .
H16H H 0.4454 0.8198 0.3641 0.047 Uiso 1 1 calc R . .
C166 C 0.6806(5) 0.8545(3) 0.5146(3) 0.042(2) Uani 1 1 d DU . .
C171 C 0.1102(4) 0.6297(3) 0.2772(2) 0.0319(17) Uani 1 1 d DU . .
H17A H 0.1629 0.6073 0.2769 0.038 Uiso 1 1 calc R . .
C172 C 0.0286(4) 0.6063(3) 0.2356(2) 0.0322(17) Uani 1 1 d DU . .
H17B H 0.0257 0.5691 0.2067 0.039 Uiso 1 1 calc R . .
C173 C -0.0484(4) 0.6382(3) 0.2371(2) 0.0211(15) Uani 1 1 d DU . .
C174 C -0.0420(4) 0.6913(3) 0.2801(2) 0.0314(17) Uani 1 1 d DU . .
H17C H -0.0941 0.7140 0.2826 0.038 Uiso 1 1 calc R . .
C175 C 0.0416(4) 0.7104(3) 0.3190(2) 0.0271(17) Uani 1 1 d DU . .
H17D H 0.0450 0.7466 0.3491 0.032 Uiso 1 1 calc R . .
C176 C -0.1349(4) 0.6158(3) 0.1927(2) 0.0255(16) Uani 1 1 d DU . .
Fe2 Fe -0.78867(6) 0.74482(4) -0.13870(3) 0.0204(2) Uani 1 1 d DU . .
N21 N -0.9290(3) 0.7320(2) -0.15007(18) 0.0221(12) Uani 1 1 d DU . .
N22 N -0.7833(3) 0.7067(2) -0.07005(16) 0.0141(11) Uani 1 1 d DU . .
N23 N -0.6464(3) 0.7633(2) -0.12514(18) 0.0188(11) Uani 1 1 d DU . .
N24 N -0.7942(3) 0.7760(2) -0.21014(18) 0.0237(12) Uani 1 1 d DU . .
N25 N -0.7904(3) 0.6460(2) -0.19161(18) 0.0210(12) Uani 1 1 d DU . .
N26 N -0.7868(4) 0.4141(3) -0.3205(2) 0.0443(16) Uani 1 1 d DU . .
N27 N -0.7879(3) 0.8426(2) -0.08477(19) 0.0241(12) Uani 1 1 d DU . .
N28 N -0.8095(5) 1.0690(3) 0.0455(3) 0.096(3) Uani 1 1 d DU . .
C201 C -0.9810(4) 0.7239(3) -0.1078(2) 0.0197(14) Uani 1 1 d DU . .
C202 C -0.9549(4) 0.6855(3) -0.0691(2) 0.0222(15) Uani 1 1 d DU . .
C203 C -0.8617(4) 0.6698(3) -0.0588(2) 0.0195(14) Uani 1 1 d DU . .
C204 C -0.8316(4) 0.6190(2) -0.0350(2) 0.0140(13) Uani 1 1 d DU . .
C205 C -0.7345(4) 0.6262(3) -0.0269(2) 0.0181(14) Uani 1 1 d DU . .
C206 C -0.7031(4) 0.6831(3) -0.0463(2) 0.0144(13) Uani 1 1 d DU . .
C207 C -0.6108(4) 0.7157(3) -0.0421(2) 0.0230(15) Uani 1 1 d DU . .
C208 C -0.5890(4) 0.7622(3) -0.0739(2) 0.0249(15) Uani 1 1 d DU . .
C209 C -0.5042(4) 0.8105(3) -0.0631(2) 0.0280(16) Uani 1 1 d DU . .
C210 C -0.5100(4) 0.8394(3) -0.1094(2) 0.0259(15) Uani 1 1 d DU . .
C211 C -0.5961(4) 0.8066(3) -0.1498(2) 0.0207(14) Uani 1 1 d DU . .
C212 C -0.6216(4) 0.8082(3) -0.2074(2) 0.0266(16) Uani 1 1 d DU . .
C213 C -0.7154(4) 0.7824(3) -0.2387(2) 0.0233(15) Uani 1 1 d DU . .
C214 C -0.7483(4) 0.7608(3) -0.3007(2) 0.0264(16) Uani 1 1 d DU . .
C215 C -0.8435(4) 0.7463(3) -0.3093(2) 0.0269(15) Uani 1 1 d DU . .
C216 C -0.8745(4) 0.7587(3) -0.2547(2) 0.0255(15) Uani 1 1 d DU . .
C217 C -0.9662(4) 0.7623(3) -0.2411(2) 0.0296(16) Uani 1 1 d DU . .
C218 C -0.9855(4) 0.7590(3) -0.1875(2) 0.0223(15) Uani 1 1 d DU . .
C219 C -1.0684(4) 0.7763(3) -0.1631(2) 0.0310(17) Uani 1 1 d DU . .
C220 C -1.0646(4) 0.7550(3) -0.1142(2) 0.0222(15) Uani 1 1 d DU . .
C221 C -1.0246(4) 0.6604(3) -0.0373(2) 0.0199(15) Uani 1 1 d DU . .
C222 C -1.1056(4) 0.6166(3) -0.0675(2) 0.0253(15) Uani 1 1 d DU . .
H22A H -1.1170 0.6060 -0.1084 0.030 Uiso 1 1 calc R . .
C223 C -1.1694(4) 0.5884(3) -0.0384(2) 0.0279(16) Uani 1 1 d DU . .
H22B H -1.2238 0.5584 -0.0593 0.033 Uiso 1 1 calc R . .
C224 C -1.1529(4) 0.6046(3) 0.0221(3) 0.0276(16) Uani 1 1 d DU . .
H22C H -1.1960 0.5854 0.0424 0.033 Uiso 1 1 calc R . .
C225 C -1.0757(4) 0.6475(3) 0.0514(2) 0.0281(16) Uani 1 1 d DU . .
H22D H -1.0651 0.6593 0.0922 0.034 Uiso 1 1 calc R . .
C226 C -1.0121(4) 0.6744(3) 0.0218(2) 0.0307(17) Uani 1 1 d DU . .
H22E H -0.9574 0.7037 0.0432 0.037 Uiso 1 1 calc R . .
C227 C -0.8944(4) 0.5599(2) -0.0281(2) 0.0237(15) Uani 1 1 d DU . .
H22F H -0.9455 0.5728 -0.0074 0.028 Uiso 1 1 calc R . .
H22G H -0.8552 0.5363 -0.0048 0.028 Uiso 1 1 calc R . .
C228 C -0.9402(4) 0.5159(3) -0.0871(2) 0.0387(18) Uani 1 1 d DU . .
H22H H -0.9801 0.4783 -0.0813 0.058 Uiso 1 1 calc R . .
H22I H -0.8897 0.5025 -0.1074 0.058 Uiso 1 1 calc R . .
H22J H -0.9799 0.5389 -0.1100 0.058 Uiso 1 1 calc R . .
C229 C -0.6740(4) 0.5793(3) -0.0085(2) 0.0270(16) Uani 1 1 d DU . .
H22K H -0.7100 0.5518 0.0119 0.032 Uiso 1 1 calc R . .
H22L H -0.6152 0.6026 0.0184 0.032 Uiso 1 1 calc R . .
C230 C -0.6466(4) 0.5374(3) -0.0616(3) 0.044(2) Uani 1 1 d DU . .
H23A H -0.6133 0.5042 -0.0493 0.066 Uiso 1 1 calc R . .
H23B H -0.6044 0.5640 -0.0790 0.066 Uiso 1 1 calc R . .
H23C H -0.7047 0.5175 -0.0899 0.066 Uiso 1 1 calc R . .
C231 C -0.5296(4) 0.6986(3) -0.0051(2) 0.0276(16) Uani 1 1 d DU . .
C232 C -0.5211(4) 0.7111(3) 0.0543(2) 0.0374(18) Uani 1 1 d DU . .
H23D H -0.5669 0.7323 0.0715 0.045 Uiso 1 1 calc R . .
C233 C -0.4475(5) 0.6936(3) 0.0891(3) 0.054(2) Uani 1 1 d DU . .
H23F H -0.4426 0.7024 0.1298 0.065 Uiso 1 1 calc R . .
C234 C -0.3810(5) 0.6627(4) 0.0636(3) 0.061(2) Uani 1 1 d DU . .
H23G H -0.3306 0.6496 0.0868 0.073 Uiso 1 1 calc R . .
C235 C -0.3878(4) 0.6511(3) 0.0052(3) 0.053(2) Uani 1 1 d DU . .
H23H H -0.3419 0.6303 -0.0121 0.064 Uiso 1 1 calc R . .
C236 C -0.4600(4) 0.6693(3) -0.0281(2) 0.0339(18) Uani 1 1 d DU . .
H23I H -0.4627 0.6616 -0.0685 0.041 Uiso 1 1 calc R . .
C237 C -0.4276(4) 0.8316(3) -0.0093(2) 0.0377(18) Uani 1 1 d DU . .
H23J H -0.4090 0.7936 0.0034 0.045 Uiso 1 1 calc R . .
H23K H -0.3703 0.8552 -0.0186 0.045 Uiso 1 1 calc R . .
C238 C -0.4596(5) 0.8732(3) 0.0389(3) 0.066(2) Uani 1 1 d DU . .
H23L H -0.4090 0.8833 0.0733 0.099 Uiso 1 1 calc R . .
H23M H -0.5178 0.8508 0.0473 0.099 Uiso 1 1 calc R . .
H23N H -0.4729 0.9126 0.0277 0.099 Uiso 1 1 calc R . .
C239 C -0.4457(4) 0.8990(3) -0.1125(3) 0.0422(19) Uani 1 1 d DU . .
H23O H -0.3834 0.9030 -0.0865 0.051 Uiso 1 1 calc R . .
H23P H -0.4337 0.8955 -0.1522 0.051 Uiso 1 1 calc R . .
C240 C -0.4889(6) 0.9563(3) -0.0959(3) 0.097(3) Uani 1 1 d DU . .
H24A H -0.4489 0.9934 -0.1024 0.146 Uiso 1 1 calc R . .
H24B H -0.4933 0.9629 -0.0550 0.146 Uiso 1 1 calc R . .
H24P H -0.5531 0.9507 -0.1192 0.146 Uiso 1 1 calc R . .
C241 C -0.5529(4) 0.8369(3) -0.2393(2) 0.0246(16) Uani 1 1 d DU . .
C242 C -0.4662(4) 0.8132(3) -0.2425(2) 0.0357(18) Uani 1 1 d DU . .
H24D H -0.4515 0.7797 -0.2242 0.043 Uiso 1 1 calc R . .
C243 C -0.4038(4) 0.8392(3) -0.2724(3) 0.046(2) Uani 1 1 d DU . .
H24E H -0.3461 0.8228 -0.2756 0.055 Uiso 1 1 calc R . .
C244 C -0.4228(5) 0.8876(3) -0.2975(3) 0.057(2) Uani 1 1 d DU . .
H24F H -0.3780 0.9055 -0.3175 0.069 Uiso 1 1 calc R . .
C245 C -0.5068(5) 0.9115(3) -0.2943(3) 0.065(2) Uani 1 1 d DU . .
H24G H -0.5197 0.9458 -0.3119 0.078 Uiso 1 1 calc R . .
C246 C -0.5718(4) 0.8858(3) -0.2656(2) 0.0350(18) Uani 1 1 d DU . .
H24H H -0.6301 0.9019 -0.2638 0.042 Uiso 1 1 calc R . .
C247 C -0.6857(4) 0.7435(3) -0.3441(2) 0.0373(18) Uani 1 1 d DU . .
H24I H -0.6367 0.7810 -0.3418 0.045 Uiso 1 1 calc R . .
H24J H -0.7255 0.7329 -0.3833 0.045 Uiso 1 1 calc R . .
C248 C -0.6361(4) 0.6880(3) -0.3352(2) 0.0414(19) Uani 1 1 d DU . .
H24K H -0.5962 0.6791 -0.3644 0.062 Uiso 1 1 calc R . .
H24L H -0.6841 0.6503 -0.3386 0.062 Uiso 1 1 calc R . .
H24M H -0.5957 0.6984 -0.2968 0.062 Uiso 1 1 calc R . .
C249 C -0.9096(4) 0.7114(3) -0.3666(2) 0.0420(19) Uani 1 1 d DU . .
H24C H -0.9676 0.7315 -0.3719 0.050 Uiso 1 1 calc R . .
H24O H -0.8760 0.7157 -0.3989 0.050 Uiso 1 1 calc R . .
C250 C -0.9389(4) 0.6415(3) -0.3682(2) 0.049(2) Uani 1 1 d DU . .
H25A H -0.9725 0.6196 -0.4071 0.074 Uiso 1 1 calc R . .
H25B H -0.9815 0.6369 -0.3407 0.074 Uiso 1 1 calc R . .
H25P H -0.8818 0.6227 -0.3579 0.074 Uiso 1 1 calc R . .
C251 C -1.0455(4) 0.7673(3) -0.2878(3) 0.0358(18) Uani 1 1 d DU . .
C252 C -1.0407(5) 0.8201(3) -0.3127(3) 0.057(2) Uani 1 1 d DU . .
H25D H -0.9875 0.8535 -0.2991 0.068 Uiso 1 1 calc R . .
C253 C -1.1122(5) 0.8247(4) -0.3570(3) 0.072(2) Uani 1 1 d DU . .
H25E H -1.1110 0.8614 -0.3729 0.086 Uiso 1 1 calc R . .
C254 C -1.1859(5) 0.7727(4) -0.3770(3) 0.071(2) Uani 1 1 d DU . .
H25F H -1.2352 0.7749 -0.4076 0.085 Uiso 1 1 calc R . .
C255 C -1.1919(5) 0.7188(4) -0.3556(3) 0.071(3) Uani 1 1 d DU . .
H25G H -1.2417 0.6836 -0.3719 0.086 Uiso 1 1 calc R . .
C256 C -1.1218(5) 0.7176(4) -0.3089(3) 0.057(2) Uani 1 1 d DU . .
H25H H -1.1262 0.6822 -0.2911 0.068 Uiso 1 1 calc R . .
C257 C -1.1280(5) 0.8221(3) -0.1832(3) 0.056(2) Uani 1 1 d DU . .
H25I H -1.1537 0.8067 -0.2249 0.067 Uiso 1 1 calc R . .
H25J H -1.1830 0.8232 -0.1630 0.067 Uiso 1 1 calc R . .
C258 C -1.0741(5) 0.8880(3) -0.1729(3) 0.087(3) Uani 1 1 d DU . .
H25K H -1.1178 0.9163 -0.1846 0.131 Uiso 1 1 calc R . .
H25L H -1.0229 0.8880 -0.1955 0.131 Uiso 1 1 calc R . .
H25M H -1.0461 0.9030 -0.1319 0.131 Uiso 1 1 calc R . .
C259 C -1.1318(4) 0.7671(3) -0.0721(2) 0.0307(17) Uani 1 1 d DU . .
H25C H -1.1331 0.8134 -0.0617 0.037 Uiso 1 1 calc R . .
H25O H -1.1073 0.7534 -0.0366 0.037 Uiso 1 1 calc R . .
C260 C -1.2351(4) 0.7313(3) -0.0973(3) 0.0436(19) Uani 1 1 d DU . .
H26A H -1.2737 0.7356 -0.0671 0.065 Uiso 1 1 calc R . .
H26B H -1.2334 0.6862 -0.1119 0.065 Uiso 1 1 calc R . .
H26C H -1.2635 0.7495 -0.1288 0.065 Uiso 1 1 calc R . .
C261 C -0.8718(4) 0.6059(3) -0.2171(2) 0.0354(18) Uani 1 1 d DU . .
H26D H -0.9306 0.6201 -0.2124 0.042 Uiso 1 1 calc R . .
C262 C -0.8761(4) 0.5456(3) -0.2497(2) 0.0290(16) Uani 1 1 d DU . .
H26E H -0.9358 0.5189 -0.2662 0.035 Uiso 1 1 calc R . .
C263 C -0.7896(4) 0.5251(3) -0.2577(2) 0.0233(15) Uani 1 1 d DU . .
C264 C -0.7089(4) 0.5648(3) -0.2312(2) 0.0311(17) Uani 1 1 d DU . .
H26F H -0.6491 0.5513 -0.2344 0.037 Uiso 1 1 calc R . .
C265 C -0.7099(4) 0.6244(3) -0.1997(3) 0.0344(18) Uani 1 1 d DU . .
H26H H -0.6506 0.6514 -0.1829 0.041 Uiso 1 1 calc R . .
C266 C -0.7901(4) 0.4621(3) -0.2921(3) 0.0272(17) Uani 1 1 d DU . .
C271 C -0.7871(5) 0.8520(3) -0.0286(3) 0.051(2) Uani 1 1 d DU . .
H27A H -0.7834 0.8165 -0.0112 0.061 Uiso 1 1 calc R . .
C272 C -0.7913(6) 0.9087(3) 0.0055(3) 0.079(3) Uani 1 1 d DU . .
H27B H -0.7881 0.9128 0.0457 0.095 Uiso 1 1 calc R . .
C273 C -0.8003(5) 0.9597(3) -0.0186(3) 0.054(2) Uani 1 1 d DU . .
C274 C -0.7993(5) 0.9525(3) -0.0766(3) 0.062(2) Uani 1 1 d DU . .
H27C H -0.8028 0.9872 -0.0950 0.074 Uiso 1 1 calc R . .
C275 C -0.7933(5) 0.8938(3) -0.1063(3) 0.050(2) Uani 1 1 d DU . .
H27D H -0.7929 0.8890 -0.1462 0.060 Uiso 1 1 calc R . .
C276 C -0.8059(6) 1.0209(4) 0.0173(3) 0.064(3) Uani 1 1 d DU . .
Cl1 Cl -0.16988(16) 0.99351(10) 0.22542(8) 0.0564(6) Uani 0.780(8) 1 d PDU A 1
O1 O -0.1662(6) 1.0596(3) 0.2281(3) 0.093(3) Uani 0.780(8) 1 d PDU A 1
O2 O -0.2242(4) 0.9788(3) 0.2693(2) 0.061(2) Uani 0.780(8) 1 d PDU A 1
O3 O -0.2219(5) 0.9561(3) 0.1711(2) 0.070(3) Uani 0.780(8) 1 d PDU A 1
O4 O -0.0801(5) 0.9769(4) 0.2401(3) 0.122(4) Uani 0.780(8) 1 d PDU A 1
Cl1' Cl -0.16988(16) 0.99351(10) 0.22542(8) 0.0564(6) Uani 0.220(8) 1 d PDU A 2
O1' O -0.208(2) 1.0494(11) 0.2291(17) 0.113 Uiso 0.220(8) 1 d PDU A 2
O2' O -0.205(2) 0.9408(10) 0.2455(13) 0.113 Uiso 0.220(8) 1 d PDU A 2
O3' O -0.130(2) 0.9788(13) 0.1732(8) 0.113 Uiso 0.220(8) 1 d PDU A 2
O4' O -0.0749(13) 1.0100(14) 0.2635(12) 0.113 Uiso 0.220(8) 1 d PDU A 2
Cl2 Cl 0.16004(13) 0.45345(9) 0.25054(8) 0.0399(5) Uani 0.854(7) 1 d PDU B 1
O5 O 0.1044(4) 0.4407(4) 0.2919(2) 0.084(2) Uani 0.854(7) 1 d PDU B 1
O6 O 0.2414(4) 0.4983(3) 0.2788(3) 0.080(2) Uani 0.854(7) 1 d PDU B 1
O7 O 0.1008(5) 0.4780(3) 0.2090(2) 0.067(2) Uani 0.854(7) 1 d PDU B 1
O8 O 0.1865(5) 0.3978(3) 0.2223(2) 0.093(3) Uani 0.854(7) 1 d PDU B 1
Cl2' Cl 0.16004(13) 0.45345(9) 0.25054(8) 0.0399(5) Uani 0.146(7) 1 d PDU B 2
O5' O 0.104(2) 0.4864(16) 0.2880(12) 0.080 Uiso 0.146(7) 1 d PDU B 2
O6' O 0.2426(17) 0.4443(18) 0.2874(11) 0.080 Uiso 0.146(7) 1 d PDU B 2
O7' O 0.179(3) 0.4951(13) 0.2138(12) 0.080 Uiso 0.146(7) 1 d PDU B 2
O8' O 0.106(2) 0.3942(10) 0.2219(13) 0.080 Uiso 0.146(7) 1 d PDU B 2
C300 C -0.1571(4) 0.8772(3) 0.3422(2) 0.0473(19) Uani 1 1 d DU . .
H30A H -0.1711 0.9120 0.3220 0.057 Uiso 1 1 calc R . .
Cl3 Cl -0.22911(16) 0.80786(12) 0.30216(11) 0.1242(11) Uani 1 1 d DU . .
Cl4 Cl -0.18253(13) 0.89795(10) 0.40975(8) 0.0716(7) Uani 1 1 d DU . .
Cl5 Cl -0.03552(13) 0.87205(10) 0.34458(8) 0.0648(6) Uani 1 1 d DU . .
C400 C -0.1024(6) 0.8390(5) 0.1272(4) 0.102(3) Uani 0.802(4) 1 d PDU C 1
H40A H -0.1116 0.8809 0.1498 0.123 Uiso 0.802(4) 1 calc PR C 1
Cl6 Cl -0.0603(2) 0.79377(15) 0.17538(13) 0.0779(11) Uani 0.802(4) 1 d PDU C 1
Cl7 Cl -0.2077(2) 0.80358(18) 0.08267(17) 0.150(2) Uani 0.802(4) 1 d PDU C 1
Cl8 Cl -0.0133(3) 0.85260(16) 0.08773(13) 0.1263(16) Uani 0.802(4) 1 d PDU C 1
C401 C -0.141(3) 0.832(2) 0.1481(18) 0.29(6) Uiso 0.198(4) 1 d PDU C 2
H40B H -0.1267 0.8759 0.1724 0.342 Uiso 0.198(4) 1 calc PR C 2
Cl6' Cl -0.047(3) 0.795(3) 0.170(2) 0.570 Uiso 0.198(4) 1 d PDU C 2
Cl7' Cl -0.149(4) 0.840(3) 0.0783(19) 0.570 Uiso 0.198(4) 1 d PDU C 2
Cl8' Cl -0.247(3) 0.798(2) 0.161(2) 0.570 Uiso 0.198(4) 1 d PDU C 2
C500 C -0.4134(5) 0.8904(3) 0.2348(2) 0.0460(19) Uani 1 1 d DU . .
H50A H -0.3463 0.8865 0.2299 0.055 Uiso 1 1 calc R . .
Cl9 Cl -0.45731(13) 0.94110(10) 0.19271(8) 0.0649(6) Uani 1 1 d DU . .
Cl10 Cl -0.48278(17) 0.81595(11) 0.21437(12) 0.1157(10) Uani 1 1 d DU . .
Cl11 Cl -0.41386(17) 0.92170(11) 0.30735(9) 0.0972(9) Uani 1 1 d DU . .
C600 C 0.4068(4) 0.3866(3) 0.2602(3) 0.056(2) Uani 1 1 d DU . .
H60A H 0.3544 0.4101 0.2479 0.067 Uiso 1 1 calc R . .
Cl12 Cl 0.49495(16) 0.43991(10) 0.31251(8) 0.0768(7) Uani 1 1 d DU . .
Cl13 Cl 0.45481(13) 0.35662(9) 0.19968(8) 0.0628(6) Uani 1 1 d DU . .
Cl14 Cl 0.35944(16) 0.32566(11) 0.28859(11) 0.1064(9) Uani 1 1 d DU . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Fe1 N12 174.75(19) . . ?
N14 Fe1 N13 89.88(18) . . ?
N12 Fe1 N13 90.14(17) . . ?
N14 Fe1 N11 90.20(17) . . ?
N12 Fe1 N11 90.02(17) . . ?
N13 Fe1 N11 177.37(19) . . ?
N14 Fe1 N17 94.82(18) . . ?
N12 Fe1 N17 90.43(18) . . ?
N13 Fe1 N17 89.45(17) . . ?
N11 Fe1 N17 87.93(17) . . ?
N14 Fe1 N15 87.68(18) . . ?
N12 Fe1 N15 87.07(18) . . ?
N13 Fe1 N15 93.30(18) . . ?
N11 Fe1 N15 89.33(18) . . ?
N17 Fe1 N15 176.30(19) . . ?
C101 N11 C118 106.7(4) . . ?
C101 N11 Fe1 121.4(3) . . ?
C118 N11 Fe1 123.3(3) . . ?
C103 N12 C106 105.0(4) . . ?
C103 N12 Fe1 124.2(3) . . ?
C106 N12 Fe1 122.9(3) . . ?
C111 N13 C108 107.1(4) . . ?
C111 N13 Fe1 120.9(4) . . ?
C108 N13 Fe1 122.8(3) . . ?
C116 N14 C113 104.6(4) . . ?
C116 N14 Fe1 123.2(4) . . ?
C113 N14 Fe1 124.1(3) . . ?
C165 N15 C161 116.4(5) . . ?
C165 N15 Fe1 122.2(4) . . ?
C161 N15 Fe1 121.0(4) . . ?
C175 N17 C171 116.6(5) . . ?
C175 N17 Fe1 121.3(4) . . ?
C171 N17 Fe1 121.5(4) . . ?
N11 C101 C102 121.1(5) . . ?
N11 C101 C120 108.3(5) . . ?
C102 C101 C120 129.7(5) . . ?
C101 C102 C103 121.9(5) . . ?
C101 C102 C121 119.5(5) . . ?
C103 C102 C121 118.5(5) . . ?
N12 C103 C102 121.1(5) . . ?
N12 C103 C104 109.0(5) . . ?
C102 C103 C104 129.9(5) . . ?
C105 C104 C103 108.1(5) . . ?
C105 C104 C127 123.4(5) . . ?
C103 C104 C127 128.0(5) . . ?
C104 C105 C106 107.2(5) . . ?
C104 C105 C129 125.8(6) . . ?
C106 C105 C129 126.4(5) . . ?
N12 C106 C105 110.0(5) . . ?
N12 C106 C107 118.4(5) . . ?
C105 C106 C107 131.1(5) . . ?
C108 C107 C106 123.9(5) . . ?
C108 C107 C131 118.3(5) . . ?
C106 C107 C131 117.8(5) . . ?
N13 C108 C107 121.1(5) . . ?
N13 C108 C109 108.8(5) . . ?
C107 C108 C109 130.1(5) . . ?
C110 C109 C108 107.0(5) . . ?
C110 C109 C137 126.1(5) . . ?
C108 C109 C137 126.3(5) . . ?
C109 C110 C111 107.5(5) . . ?
C109 C110 C139 126.2(5) . . ?
C111 C110 C139 125.5(5) . . ?
N13 C111 C112 122.0(5) . . ?
N13 C111 C110 108.8(5) . . ?
C112 C111 C110 128.7(5) . . ?
C111 C112 C113 120.5(5) . . ?
C111 C112 C141 121.3(5) . . ?
C113 C112 C141 118.1(5) . . ?
N14 C113 C112 121.2(5) . . ?
N14 C113 C114 109.1(4) . . ?
C112 C113 C114 129.7(5) . . ?
C115 C114 C113 107.1(5) . . ?
C115 C114 C147 126.6(5) . . ?
C113 C114 C147 126.0(5) . . ?
C114 C115 C116 106.8(5) . . ?
C114 C115 C149 125.3(5) . . ?
C116 C115 C149 127.0(5) . . ?
N14 C116 C115 111.7(4) . . ?
N14 C116 C117 120.5(5) . . ?
C115 C116 C117 127.5(5) . . ?
C118 C117 C116 121.8(5) . . ?
C118 C117 C151 119.6(5) . . ?
C116 C117 C151 118.6(5) . . ?
N11 C118 C117 121.2(4) . . ?
N11 C118 C119 108.8(5) . . ?
C117 C118 C119 130.0(5) . . ?
C120 C119 C118 107.8(5) . . ?
C120 C119 C157 125.5(5) . . ?
C118 C119 C157 125.6(5) . . ?
C119 C120 C101 108.0(5) . . ?
C119 C120 C159 125.6(5) . . ?
C101 C120 C159 125.6(5) . . ?
C122 C121 C126 117.9(5) . . ?
C122 C121 C102 122.2(5) . . ?
C126 C121 C102 119.8(5) . . ?
C123 C122 C121 121.6(6) . . ?
C123 C122 H12A 119.2 . . ?
C121 C122 H12A 119.2 . . ?
C122 C123 C124 120.2(6) . . ?
C122 C123 H12P 119.9 . . ?
C124 C123 H12P 119.9 . . ?
C125 C124 C123 119.1(6) . . ?
C125 C124 H12E 120.4 . . ?
C123 C124 H12E 120.4 . . ?
C126 C125 C124 121.1(6) . . ?
C126 C125 H12F 119.4 . . ?
C124 C125 H12F 119.4 . . ?
C125 C126 C121 119.9(5) . . ?
C125 C126 H12B 120.0 . . ?
C121 C126 H12B 120.0 . . ?
C104 C127 C128 110.4(5) . . ?
C104 C127 H12I 109.6 . . ?
C128 C127 H12I 109.6 . . ?
C104 C127 H12J 109.6 . . ?
C128 C127 H12J 109.6 . . ?
H12I C127 H12J 108.1 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C127 C128 H12M 109.5 . . ?
H12K C128 H12M 109.5 . . ?
H12L C128 H12M 109.5 . . ?
C105 C129 C130 112.5(5) . . ?
C105 C129 H12C 109.1 . . ?
C130 C129 H12C 109.1 . . ?
C105 C129 H12O 109.1 . . ?
C130 C129 H12O 109.1 . . ?
H12C C129 H12O 107.8 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13Q 109.5 . . ?
H13A C130 H13Q 109.5 . . ?
H13B C130 H13Q 109.5 . . ?
C132 C131 C136 117.5(5) . . ?
C132 C131 C107 122.9(5) . . ?
C136 C131 C107 119.4(5) . . ?
C131 C132 C133 120.8(6) . . ?
C131 C132 H13D 119.6 . . ?
C133 C132 H13D 119.6 . . ?
C134 C133 C132 120.8(6) . . ?
C134 C133 H13E 119.6 . . ?
C132 C133 H13E 119.6 . . ?
C133 C134 C135 118.8(6) . . ?
C133 C134 H13F 120.6 . . ?
C135 C134 H13F 120.6 . . ?
C136 C135 C134 121.4(6) . . ?
C136 C135 H13G 119.3 . . ?
C134 C135 H13G 119.3 . . ?
C135 C136 C131 120.5(6) . . ?
C135 C136 H13H 119.7 . . ?
C131 C136 H13H 119.7 . . ?
C109 C137 C138 112.4(4) . . ?
C109 C137 H13J 109.1 . . ?
C138 C137 H13J 109.1 . . ?
C109 C137 H13K 109.1 . . ?
C138 C137 H13K 109.1 . . ?
H13J C137 H13K 107.9 . . ?
C137 C138 H13L 109.5 . . ?
C137 C138 H13M 109.5 . . ?
H13L C138 H13M 109.5 . . ?
C137 C138 H13C 109.5 . . ?
H13L C138 H13C 109.5 . . ?
H13M C138 H13C 109.5 . . ?
C110 C139 C140 110.7(5) . . ?
C110 C139 H13O 109.5 . . ?
C140 C139 H13O 109.5 . . ?
C110 C139 H13P 109.5 . . ?
C140 C139 H13P 109.5 . . ?
H13O C139 H13P 108.1 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C146 C141 C142 118.2(5) . . ?
C146 C141 C112 123.2(5) . . ?
C142 C141 C112 118.6(5) . . ?
C143 C142 C141 119.8(6) . . ?
C143 C142 H14D 120.1 . . ?
C141 C142 H14D 120.1 . . ?
C144 C143 C142 120.5(6) . . ?
C144 C143 H14F 119.7 . . ?
C142 C143 H14F 119.7 . . ?
C143 C144 C145 120.6(6) . . ?
C143 C144 H14G 119.7 . . ?
C145 C144 H14G 119.7 . . ?
C146 C145 C144 119.2(6) . . ?
C146 C145 H14H 120.4 . . ?
C144 C145 H14H 120.4 . . ?
C145 C146 C141 121.6(6) . . ?
C145 C146 H14I 119.2 . . ?
C141 C146 H14I 119.2 . . ?
C114 C147 C148 111.0(5) . . ?
C114 C147 H14J 109.4 . . ?
C148 C147 H14J 109.4 . . ?
C114 C147 H14K 109.4 . . ?
C148 C147 H14K 109.4 . . ?
H14J C147 H14K 108.0 . . ?
C147 C148 H14L 109.5 . . ?
C147 C148 H14M 109.5 . . ?
H14L C148 H14M 109.5 . . ?
C147 C148 H14N 109.5 . . ?
H14L C148 H14N 109.5 . . ?
H14M C148 H14N 109.5 . . ?
C115 C149 C150 111.7(5) . . ?
C115 C149 H14O 109.3 . . ?
C150 C149 H14O 109.3 . . ?
C115 C149 H14P 109.3 . . ?
C150 C149 H14P 109.3 . . ?
H14O C149 H14P 107.9 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15P 109.5 . . ?
H15A C150 H15P 109.5 . . ?
H15B C150 H15P 109.5 . . ?
C152 C151 C156 119.3(5) . . ?
C152 C151 C117 121.6(5) . . ?
C156 C151 C117 119.1(5) . . ?
C151 C152 C153 120.8(6) . . ?
C151 C152 H15D 119.6 . . ?
C153 C152 H15D 119.6 . . ?
C152 C153 C154 119.3(7) . . ?
C152 C153 H15E 120.4 . . ?
C154 C153 H15E 120.4 . . ?
C155 C154 C153 120.1(6) . . ?
C155 C154 H15F 119.9 . . ?
C153 C154 H15F 119.9 . . ?
C156 C155 C154 120.0(6) . . ?
C156 C155 H15G 120.0 . . ?
C154 C155 H15G 120.0 . . ?
C155 C156 C151 120.3(6) . . ?
C155 C156 H15H 119.9 . . ?
C151 C156 H15H 119.9 . . ?
C158 C157 C119 113.0(5) . . ?
C158 C157 H15I 109.0 . . ?
C119 C157 H15I 109.0 . . ?
C158 C157 H15J 109.0 . . ?
C119 C157 H15J 109.0 . . ?
H15I C157 H15J 107.8 . . ?
C157 C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C158 H15M 109.5 . . ?
H15K C158 H15M 109.5 . . ?
H15L C158 H15M 109.5 . . ?
C120 C159 C160 116.7(5) . . ?
C120 C159 H15C 108.1 . . ?
C160 C159 H15C 108.1 . . ?
C120 C159 H15O 108.1 . . ?
C160 C159 H15O 108.1 . . ?
H15C C159 H15O 107.3 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N15 C161 C162 122.9(6) . . ?
N15 C161 H16D 118.5 . . ?
C162 C161 H16D 118.5 . . ?
C161 C162 C163 118.8(6) . . ?
C161 C162 H16E 120.6 . . ?
C163 C162 H16E 120.6 . . ?
C164 C163 C162 118.2(6) . . ?
C164 C163 C166 122.1(6) . . ?
C162 C163 C166 119.6(6) . . ?
C165 C164 C163 120.3(6) . . ?
C165 C164 H16F 119.8 . . ?
C163 C164 H16F 119.8 . . ?
N15 C165 C164 123.3(6) . . ?
N15 C165 H16H 118.3 . . ?
C164 C165 H16H 118.3 . . ?
N16 C166 C163 176.2(7) . . ?
N17 C171 C172 122.7(5) . . ?
N17 C171 H17A 118.7 . . ?
C172 C171 H17A 118.7 . . ?
C173 C172 C171 118.4(5) . . ?
C173 C172 H17B 120.8 . . ?
C171 C172 H17B 120.8 . . ?
C174 C173 C172 119.1(5) . . ?
C174 C173 C176 121.1(5) . . ?
C172 C173 C176 119.8(5) . . ?
C175 C174 C173 117.9(5) . . ?
C175 C174 H17C 121.1 . . ?
C173 C174 H17C 121.1 . . ?
N17 C175 C174 125.2(5) . . ?
N17 C175 H17D 117.4 . . ?
C174 C175 H17D 117.4 . . ?
N18 C176 C173 178.9(7) . . ?
N24 Fe2 N21 89.86(18) . . ?
N24 Fe2 N22 175.61(19) . . ?
N21 Fe2 N22 90.24(18) . . ?
N24 Fe2 N23 89.68(18) . . ?
N21 Fe2 N23 176.5(2) . . ?
N22 Fe2 N23 90.48(17) . . ?
N24 Fe2 N27 92.84(17) . . ?
N21 Fe2 N27 87.73(18) . . ?
N22 Fe2 N27 91.55(16) . . ?
N23 Fe2 N27 88.87(17) . . ?
N24 Fe2 N25 88.04(17) . . ?
N21 Fe2 N25 91.90(18) . . ?
N22 Fe2 N25 87.57(16) . . ?
N23 Fe2 N25 91.50(17) . . ?
N27 Fe2 N25 179.04(17) . . ?
C201 N21 C218 105.3(4) . . ?
C201 N21 Fe2 124.5(4) . . ?
C218 N21 Fe2 123.5(4) . . ?
C203 N22 C206 105.2(4) . . ?
C203 N22 Fe2 123.1(3) . . ?
C206 N22 Fe2 123.5(3) . . ?
C208 N23 C211 106.8(4) . . ?
C208 N23 Fe2 123.2(3) . . ?
C211 N23 Fe2 123.1(4) . . ?
C216 N24 C213 104.4(4) . . ?
C216 N24 Fe2 122.4(4) . . ?
C213 N24 Fe2 123.3(3) . . ?
C265 N25 C261 115.7(5) . . ?
C265 N25 Fe2 121.6(4) . . ?
C261 N25 Fe2 122.8(4) . . ?
C275 N27 C271 114.7(5) . . ?
C275 N27 Fe2 123.6(4) . . ?
C271 N27 Fe2 121.6(4) . . ?
N21 C201 C202 120.8(5) . . ?
N21 C201 C220 110.2(4) . . ?
C202 C201 C220 128.8(5) . . ?
C201 C202 C203 122.4(5) . . ?
C201 C202 C221 120.3(5) . . ?
C203 C202 C221 117.3(5) . . ?
N22 C203 C202 121.5(5) . . ?
N22 C203 C204 109.9(5) . . ?
C202 C203 C204 128.6(5) . . ?
C205 C204 C203 108.5(5) . . ?
C205 C204 C227 123.4(5) . . ?
C203 C204 C227 127.4(5) . . ?
C204 C205 C206 106.4(5) . . ?
C204 C205 C229 125.9(5) . . ?
C206 C205 C229 127.3(5) . . ?
C207 C206 N22 120.3(5) . . ?
C207 C206 C205 130.1(5) . . ?
N22 C206 C205 109.5(4) . . ?
C206 C207 C208 123.6(5) . . ?
C206 C207 C231 118.9(5) . . ?
C208 C207 C231 117.5(5) . . ?
N23 C208 C207 121.8(5) . . ?
N23 C208 C209 109.5(5) . . ?
C207 C208 C209 128.5(5) . . ?
C210 C209 C208 107.2(5) . . ?
C210 C209 C237 124.6(5) . . ?
C208 C209 C237 128.0(5) . . ?
C209 C210 C211 106.6(5) . . ?
C209 C210 C239 125.5(5) . . ?
C211 C210 C239 127.4(5) . . ?
C212 C211 N23 121.8(5) . . ?
C212 C211 C210 128.1(5) . . ?
N23 C211 C210 109.4(5) . . ?
C211 C212 C213 121.0(5) . . ?
C211 C212 C241 122.1(5) . . ?
C213 C212 C241 116.8(5) . . ?
N24 C213 C212 121.1(5) . . ?
N24 C213 C214 109.8(5) . . ?
C212 C213 C214 129.1(5) . . ?
C215 C214 C213 106.4(5) . . ?
C215 C214 C247 126.5(5) . . ?
C213 C214 C247 125.6(5) . . ?
C214 C215 C216 109.5(5) . . ?
C214 C215 C249 125.8(5) . . ?
C216 C215 C249 124.1(5) . . ?
N24 C216 C217 119.0(5) . . ?
N24 C216 C215 109.3(5) . . ?
C217 C216 C215 131.4(5) . . ?
C218 C217 C216 122.3(5) . . ?
C218 C217 C251 119.4(5) . . ?
C216 C217 C251 118.2(5) . . ?
C217 C218 N21 121.9(5) . . ?
C217 C218 C219 128.1(5) . . ?
N21 C218 C219 109.8(4) . . ?
C220 C219 C218 106.6(5) . . ?
C220 C219 C257 128.3(5) . . ?
C218 C219 C257 123.5(5) . . ?
C219 C220 C201 107.3(5) . . ?
C219 C220 C259 124.8(5) . . ?
C201 C220 C259 127.7(5) . . ?
C226 C221 C222 117.0(5) . . ?
C226 C221 C202 123.4(5) . . ?
C222 C221 C202 119.4(5) . . ?
C223 C222 C221 120.9(5) . . ?
C223 C222 H22A 119.5 . . ?
C221 C222 H22A 119.5 . . ?
C222 C223 C224 119.4(6) . . ?
C222 C223 H22B 120.3 . . ?
C224 C223 H22B 120.3 . . ?
C225 C224 C223 119.9(6) . . ?
C225 C224 H22C 120.0 . . ?
C223 C224 H22C 120.0 . . ?
C224 C225 C226 119.8(6) . . ?
C224 C225 H22D 120.1 . . ?
C226 C225 H22D 120.1 . . ?
C221 C226 C225 122.9(6) . . ?
C221 C226 H22E 118.6 . . ?
C225 C226 H22E 118.6 . . ?
C204 C227 C228 111.4(4) . . ?
C204 C227 H22F 109.4 . . ?
C228 C227 H22F 109.4 . . ?
C204 C227 H22G 109.4 . . ?
C228 C227 H22G 109.4 . . ?
H22F C227 H22G 108.0 . . ?
C227 C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C227 C228 H22J 109.5 . . ?
H22H C228 H22J 109.5 . . ?
H22I C228 H22J 109.5 . . ?
C205 C229 C230 110.6(4) . . ?
C205 C229 H22K 109.5 . . ?
C230 C229 H22K 109.5 . . ?
C205 C229 H22L 109.5 . . ?
C230 C229 H22L 109.5 . . ?
H22K C229 H22L 108.1 . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C236 C231 C232 117.3(5) . . ?
C236 C231 C207 121.7(5) . . ?
C232 C231 C207 121.1(5) . . ?
C233 C232 C231 121.6(6) . . ?
C233 C232 H23D 119.2 . . ?
C231 C232 H23D 119.2 . . ?
C232 C233 C234 118.7(6) . . ?
C232 C233 H23F 120.6 . . ?
C234 C233 H23F 120.6 . . ?
C235 C234 C233 120.2(6) . . ?
C235 C234 H23G 119.9 . . ?
C233 C234 H23G 119.9 . . ?
C236 C235 C234 120.2(6) . . ?
C236 C235 H23H 119.9 . . ?
C234 C235 H23H 119.9 . . ?
C235 C236 C231 122.0(6) . . ?
C235 C236 H23I 119.0 . . ?
C231 C236 H23I 119.0 . . ?
C238 C237 C209 112.8(5) . . ?
C238 C237 H23J 109.0 . . ?
C209 C237 H23J 109.0 . . ?
C238 C237 H23K 109.0 . . ?
C209 C237 H23K 109.0 . . ?
H23J C237 H23K 107.8 . . ?
C237 C238 H23L 109.5 . . ?
C237 C238 H23M 109.5 . . ?
H23L C238 H23M 109.5 . . ?
C237 C238 H23N 109.5 . . ?
H23L C238 H23N 109.5 . . ?
H23M C238 H23N 109.5 . . ?
C240 C239 C210 111.6(6) . . ?
C240 C239 H23O 109.3 . . ?
C210 C239 H23O 109.3 . . ?
C240 C239 H23P 109.3 . . ?
C210 C239 H23P 109.3 . . ?
H23O C239 H23P 108.0 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24P 109.5 . . ?
H24A C240 H24P 109.5 . . ?
H24B C240 H24P 109.5 . . ?
C246 C241 C242 119.3(5) . . ?
C246 C241 C212 121.6(5) . . ?
C242 C241 C212 119.2(5) . . ?
C243 C242 C241 118.9(6) . . ?
C243 C242 H24D 120.5 . . ?
C241 C242 H24D 120.5 . . ?
C244 C243 C242 121.1(6) . . ?
C244 C243 H24E 119.4 . . ?
C242 C243 H24E 119.4 . . ?
C243 C244 C245 120.5(6) . . ?
C243 C244 H24F 119.8 . . ?
C245 C244 H24F 119.8 . . ?
C246 C245 C244 119.9(7) . . ?
C246 C245 H24G 120.0 . . ?
C244 C245 H24G 120.0 . . ?
C245 C246 C241 120.2(6) . . ?
C245 C246 H24H 119.9 . . ?
C241 C246 H24H 119.9 . . ?
C214 C247 C248 113.1(5) . . ?
C214 C247 H24I 109.0 . . ?
C248 C247 H24I 109.0 . . ?
C214 C247 H24J 109.0 . . ?
C248 C247 H24J 109.0 . . ?
H24I C247 H24J 107.8 . . ?
C247 C248 H24K 109.5 . . ?
C247 C248 H24L 109.5 . . ?
H24K C248 H24L 109.5 . . ?
C247 C248 H24M 109.5 . . ?
H24K C248 H24M 109.5 . . ?
H24L C248 H24M 109.5 . . ?
C250 C249 C215 111.8(5) . . ?
C250 C249 H24C 109.3 . . ?
C215 C249 H24C 109.3 . . ?
C250 C249 H24O 109.3 . . ?
C215 C249 H24O 109.3 . . ?
H24C C249 H24O 107.9 . . ?
C249 C250 H25A 109.5 . . ?
C249 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
C249 C250 H25P 109.5 . . ?
H25A C250 H25P 109.5 . . ?
H25B C250 H25P 109.5 . . ?
C256 C251 C252 119.4(6) . . ?
C256 C251 C217 120.1(6) . . ?
C252 C251 C217 120.4(6) . . ?
C253 C252 C251 121.2(7) . . ?
C253 C252 H25D 119.4 . . ?
C251 C252 H25D 119.4 . . ?
C252 C253 C254 116.8(7) . . ?
C252 C253 H25E 121.6 . . ?
C254 C253 H25E 121.6 . . ?
C255 C254 C253 124.3(7) . . ?
C255 C254 H25F 117.9 . . ?
C253 C254 H25F 117.9 . . ?
C254 C255 C256 117.1(7) . . ?
C254 C255 H25G 121.4 . . ?
C256 C255 H25G 121.4 . . ?
C251 C256 C255 121.1(6) . . ?
C251 C256 H25H 119.4 . . ?
C255 C256 H25H 119.4 . . ?
C258 C257 C219 113.3(6) . . ?
C258 C257 H25I 108.9 . . ?
C219 C257 H25I 108.9 . . ?
C258 C257 H25J 108.9 . . ?
C219 C257 H25J 108.9 . . ?
H25I C257 H25J 107.7 . . ?
C257 C258 H25K 109.5 . . ?
C257 C258 H25L 109.5 . . ?
H25K C258 H25L 109.5 . . ?
C257 C258 H25M 109.5 . . ?
H25K C258 H25M 109.5 . . ?
H25L C258 H25M 109.5 . . ?
C220 C259 C260 112.3(5) . . ?
C220 C259 H25C 109.1 . . ?
C260 C259 H25C 109.1 . . ?
C220 C259 H25O 109.1 . . ?
C260 C259 H25O 109.1 . . ?
H25C C259 H25O 107.9 . . ?
C259 C260 H26A 109.5 . . ?
C259 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
C259 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
N25 C261 C262 124.7(5) . . ?
N25 C261 H26D 117.7 . . ?
C262 C261 H26D 117.7 . . ?
C261 C262 C263 117.7(5) . . ?
C261 C262 H26E 121.1 . . ?
C263 C262 H26E 121.1 . . ?
C264 C263 C262 117.2(6) . . ?
C264 C263 C266 122.8(6) . . ?
C262 C263 C266 120.0(5) . . ?
C263 C264 C265 121.9(6) . . ?
C263 C264 H26F 119.0 . . ?
C265 C264 H26F 119.0 . . ?
N25 C265 C264 122.8(6) . . ?
N25 C265 H26H 118.6 . . ?
C264 C265 H26H 118.6 . . ?
N26 C266 C263 176.2(7) . . ?
N27 C271 C272 124.4(6) . . ?
N27 C271 H27A 117.8 . . ?
C272 C271 H27A 117.8 . . ?
C271 C272 C273 119.1(6) . . ?
C271 C272 H27B 120.4 . . ?
C273 C272 H27B 120.4 . . ?
C272 C273 C274 118.3(7) . . ?
C272 C273 C276 119.9(7) . . ?
C274 C273 C276 121.7(7) . . ?
C275 C274 C273 117.3(6) . . ?
C275 C274 H27C 121.3 . . ?
C273 C274 H27C 121.3 . . ?
N27 C275 C274 126.0(6) . . ?
N27 C275 H27D 117.0 . . ?
C274 C275 H27D 117.0 . . ?
N28 C276 C273 179.4(10) . . ?
O4 Cl1 O1 113.1(5) . . ?
O4 Cl1 O3 112.4(4) . . ?
O1 Cl1 O3 111.7(4) . . ?
O4 Cl1 O2 106.2(4) . . ?
O1 Cl1 O2 106.1(4) . . ?
O3 Cl1 O2 106.8(4) . . ?
O8 Cl2 O6 110.6(4) . . ?
O8 Cl2 O5 110.9(4) . . ?
O6 Cl2 O5 108.4(4) . . ?
O8 Cl2 O7 108.6(3) . . ?
O6 Cl2 O7 111.3(4) . . ?
O5 Cl2 O7 107.0(3) . . ?
Cl4 C300 Cl3 112.1(4) . . ?
Cl4 C300 Cl5 111.7(3) . . ?
Cl3 C300 Cl5 111.2(3) . . ?
Cl4 C300 H30A 107.2 . . ?
Cl3 C300 H30A 107.2 . . ?
Cl5 C300 H30A 107.2 . . ?
Cl7 C400 Cl8 110.7(6) . . ?
Cl7 C400 Cl6 113.5(6) . . ?
Cl8 C400 Cl6 106.8(5) . . ?
Cl7 C400 H40A 108.6 . . ?
Cl8 C400 H40A 108.6 . . ?
Cl6 C400 H40A 108.6 . . ?
Cl8' C401 Cl7' 112(2) . . ?
Cl8' C401 Cl6' 113(2) . . ?
Cl7' C401 Cl6' 113(2) . . ?
Cl8' C401 H40B 105.8 . . ?
Cl7' C401 H40B 105.8 . . ?
Cl6' C401 H40B 105.7 . . ?
Cl10 C500 Cl9 110.8(3) . . ?
Cl10 C500 Cl11 108.9(4) . . ?
Cl9 C500 Cl11 109.8(3) . . ?
Cl10 C500 H50A 109.1 . . ?
Cl9 C500 H50A 109.1 . . ?
Cl11 C500 H50A 109.1 . . ?
Cl14 C600 Cl12 110.2(4) . . ?
Cl14 C600 Cl13 110.6(3) . . ?
Cl12 C600 Cl13 110.5(3) . . ?
Cl14 C600 H60A 108.5 . . ?
Cl12 C600 H60A 108.5 . . ?
Cl13 C600 H60A 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N14 1.960(4) . ?
Fe1 N12 1.976(4) . ?
Fe1 N13 1.981(4) . ?
Fe1 N11 1.982(4) . ?
Fe1 N17 2.203(4) . ?
Fe1 N15 2.269(5) . ?
N11 C101 1.393(6) . ?
N11 C118 1.398(6) . ?
N12 C103 1.390(6) . ?
N12 C106 1.404(6) . ?
N13 C111 1.381(6) . ?
N13 C108 1.388(6) . ?
N14 C116 1.375(6) . ?
N14 C113 1.404(6) . ?
N15 C165 1.327(6) . ?
N15 C161 1.362(6) . ?
N16 C166 1.159(7) . ?
N17 C175 1.316(6) . ?
N17 C171 1.345(6) . ?
N18 C176 1.144(6) . ?
C101 C102 1.402(7) . ?
C101 C120 1.451(6) . ?
C102 C103 1.411(6) . ?
C102 C121 1.491(7) . ?
C103 C104 1.430(7) . ?
C104 C105 1.354(6) . ?
C104 C127 1.512(7) . ?
C105 C106 1.410(7) . ?
C105 C129 1.511(7) . ?
C106 C107 1.412(6) . ?
C107 C108 1.387(6) . ?
C107 C131 1.502(6) . ?
C108 C109 1.460(7) . ?
C109 C110 1.363(6) . ?
C109 C137 1.482(6) . ?
C110 C111 1.454(7) . ?
C110 C139 1.516(6) . ?
C111 C112 1.401(6) . ?
C112 C113 1.407(6) . ?
C112 C141 1.469(7) . ?
C113 C114 1.453(6) . ?
C114 C115 1.362(6) . ?
C114 C147 1.530(6) . ?
C115 C116 1.421(6) . ?
C115 C149 1.515(7) . ?
C116 C117 1.429(6) . ?
C117 C118 1.400(6) . ?
C117 C151 1.470(6) . ?
C118 C119 1.442(6) . ?
C119 C120 1.350(6) . ?
C119 C157 1.518(7) . ?
C120 C159 1.522(6) . ?
C121 C122 1.379(7) . ?
C121 C126 1.417(7) . ?
C122 C123 1.367(7) . ?
C122 H12A 0.9500 . ?
C123 C124 1.389(7) . ?
C123 H12P 0.9500 . ?
C124 C125 1.376(7) . ?
C124 H12E 0.9500 . ?
C125 C126 1.370(7) . ?
C125 H12F 0.9500 . ?
C126 H12B 0.9500 . ?
C127 C128 1.547(7) . ?
C127 H12I 0.9900 . ?
C127 H12J 0.9900 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C129 C130 1.545(7) . ?
C129 H12C 0.9900 . ?
C129 H12O 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13Q 0.9800 . ?
C131 C132 1.378(7) . ?
C131 C136 1.411(7) . ?
C132 C133 1.382(7) . ?
C132 H13D 0.9500 . ?
C133 C134 1.371(7) . ?
C133 H13E 0.9500 . ?
C134 C135 1.370(7) . ?
C134 H13F 0.9500 . ?
C135 C136 1.358(7) . ?
C135 H13G 0.9500 . ?
C136 H13H 0.9500 . ?
C137 C138 1.535(6) . ?
C137 H13J 0.9900 . ?
C137 H13K 0.9900 . ?
C138 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13C 0.9800 . ?
C139 C140 1.534(6) . ?
C139 H13O 0.9900 . ?
C139 H13P 0.9900 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C146 1.395(7) . ?
C141 C142 1.413(7) . ?
C142 C143 1.390(7) . ?
C142 H14D 0.9500 . ?
C143 C144 1.368(7) . ?
C143 H14F 0.9500 . ?
C144 C145 1.393(7) . ?
C144 H14G 0.9500 . ?
C145 C146 1.377(7) . ?
C145 H14H 0.9500 . ?
C146 H14I 0.9500 . ?
C147 C148 1.549(7) . ?
C147 H14J 0.9900 . ?
C147 H14K 0.9900 . ?
C148 H14L 0.9800 . ?
C148 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C149 C150 1.531(7) . ?
C149 H14O 0.9900 . ?
C149 H14P 0.9900 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15P 0.9800 . ?
C151 C152 1.375(7) . ?
C151 C156 1.398(7) . ?
C152 C153 1.380(7) . ?
C152 H15D 0.9500 . ?
C153 C154 1.394(8) . ?
C153 H15E 0.9500 . ?
C154 C155 1.379(8) . ?
C154 H15F 0.9500 . ?
C155 C156 1.376(7) . ?
C155 H15G 0.9500 . ?
C156 H15H 0.9500 . ?
C157 C158 1.514(7) . ?
C157 H15I 0.9900 . ?
C157 H15J 0.9900 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C158 H15M 0.9800 . ?
C159 C160 1.566(7) . ?
C159 H15C 0.9900 . ?
C159 H15O 0.9900 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.363(7) . ?
C161 H16D 0.9500 . ?
C162 C163 1.382(7) . ?
C162 H16E 0.9500 . ?
C163 C164 1.356(7) . ?
C163 C166 1.428(8) . ?
C164 C165 1.355(7) . ?
C164 H16F 0.9500 . ?
C165 H16H 0.9500 . ?
C171 C172 1.383(7) . ?
C171 H17A 0.9500 . ?
C172 C173 1.379(7) . ?
C172 H17B 0.9500 . ?
C173 C174 1.374(7) . ?
C173 C176 1.465(7) . ?
C174 C175 1.362(7) . ?
C174 H17C 0.9500 . ?
C175 H17D 0.9500 . ?
Fe2 N24 1.964(4) . ?
Fe2 N21 1.964(4) . ?
Fe2 N22 1.986(4) . ?
Fe2 N23 1.990(4) . ?
Fe2 N27 2.262(4) . ?
Fe2 N25 2.267(5) . ?
N21 C201 1.378(6) . ?
N21 C218 1.384(6) . ?
N22 C203 1.389(6) . ?
N22 C206 1.405(6) . ?
N23 C208 1.379(6) . ?
N23 C211 1.392(6) . ?
N24 C216 1.402(6) . ?
N24 C213 1.418(6) . ?
N25 C265 1.329(6) . ?
N25 C261 1.343(6) . ?
N26 C266 1.141(6) . ?
N27 C275 1.321(6) . ?
N27 C271 1.328(6) . ?
N28 C276 1.143(7) . ?
C201 C202 1.408(7) . ?
C201 C220 1.451(7) . ?
C202 C203 1.418(6) . ?
C202 C221 1.465(6) . ?
C203 C204 1.422(6) . ?
C204 C205 1.360(6) . ?
C204 C227 1.523(6) . ?
C205 C206 1.447(6) . ?
C205 C229 1.505(6) . ?
C206 C207 1.398(6) . ?
C207 C208 1.414(7) . ?
C207 C231 1.486(7) . ?
C208 C209 1.453(7) . ?
C209 C210 1.379(7) . ?
C209 C237 1.512(7) . ?
C210 C211 1.451(7) . ?
C210 C239 1.511(7) . ?
C211 C212 1.388(7) . ?
C212 C213 1.419(7) . ?
C212 C241 1.488(7) . ?
C213 C214 1.459(7) . ?
C214 C215 1.335(7) . ?
C214 C247 1.506(7) . ?
C215 C216 1.442(7) . ?
C215 C249 1.542(7) . ?
C216 C217 1.411(7) . ?
C217 C218 1.378(6) . ?
C217 C251 1.500(7) . ?
C218 C219 1.466(7) . ?
C219 C220 1.346(6) . ?
C219 C257 1.493(7) . ?
C220 C259 1.514(6) . ?
C221 C226 1.376(6) . ?
C221 C222 1.401(6) . ?
C222 C223 1.389(7) . ?
C222 H22A 0.9500 . ?
C223 C224 1.407(7) . ?
C223 H22B 0.9500 . ?
C224 C225 1.352(7) . ?
C224 H22C 0.9500 . ?
C225 C226 1.382(7) . ?
C225 H22D 0.9500 . ?
C226 H22E 0.9500 . ?
C227 C228 1.543(6) . ?
C227 H22F 0.9900 . ?
C227 H22G 0.9900 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C228 H22J 0.9800 . ?
C229 C230 1.556(7) . ?
C229 H22K 0.9900 . ?
C229 H22L 0.9900 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 C236 1.383(7) . ?
C231 C232 1.386(7) . ?
C232 C233 1.383(7) . ?
C232 H23D 0.9500 . ?
C233 C234 1.388(8) . ?
C233 H23F 0.9500 . ?
C234 C235 1.366(8) . ?
C234 H23G 0.9500 . ?
C235 C236 1.356(7) . ?
C235 H23H 0.9500 . ?
C236 H23I 0.9500 . ?
C237 C238 1.497(7) . ?
C237 H23J 0.9900 . ?
C237 H23K 0.9900 . ?
C238 H23L 0.9800 . ?
C238 H23M 0.9800 . ?
C238 H23N 0.9800 . ?
C239 C240 1.475(7) . ?
C239 H23O 0.9900 . ?
C239 H23P 0.9900 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24P 0.9800 . ?
C241 C246 1.374(7) . ?
C241 C242 1.413(7) . ?
C242 C243 1.368(7) . ?
C242 H24D 0.9500 . ?
C243 C244 1.348(8) . ?
C243 H24E 0.9500 . ?
C244 C245 1.379(8) . ?
C244 H24F 0.9500 . ?
C245 C246 1.370(7) . ?
C245 H24G 0.9500 . ?
C246 H24H 0.9500 . ?
C247 C248 1.512(7) . ?
C247 H24I 0.9900 . ?
C247 H24J 0.9900 . ?
C248 H24K 0.9800 . ?
C248 H24L 0.9800 . ?
C248 H24M 0.9800 . ?
C249 C250 1.513(7) . ?
C249 H24C 0.9900 . ?
C249 H24O 0.9900 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25P 0.9800 . ?
C251 C256 1.388(7) . ?
C251 C252 1.392(7) . ?
C252 C253 1.387(8) . ?
C252 H25D 0.9500 . ?
C253 C254 1.394(8) . ?
C253 H25E 0.9500 . ?
C254 C255 1.368(8) . ?
C254 H25F 0.9500 . ?
C255 C256 1.394(7) . ?
C255 H25G 0.9500 . ?
C256 H25H 0.9500 . ?
C257 C258 1.491(8) . ?
C257 H25I 0.9900 . ?
C257 H25J 0.9900 . ?
C258 H25K 0.9800 . ?
C258 H25L 0.9800 . ?
C258 H25M 0.9800 . ?
C259 C260 1.550(7) . ?
C259 H25C 0.9900 . ?
C259 H25O 0.9900 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 C262 1.378(7) . ?
C261 H26D 0.9500 . ?
C262 C263 1.400(7) . ?
C262 H26E 0.9500 . ?
C263 C264 1.336(7) . ?
C263 C266 1.453(7) . ?
C264 C265 1.372(7) . ?
C264 H26F 0.9500 . ?
C265 H26H 0.9500 . ?
C271 C272 1.356(7) . ?
C271 H27A 0.9500 . ?
C272 C273 1.359(8) . ?
C272 H27B 0.9500 . ?
C273 C274 1.379(8) . ?
C273 C276 1.456(8) . ?
C274 C275 1.355(7) . ?
C274 H27C 0.9500 . ?
C275 H27D 0.9500 . ?
Cl1 O4 1.393(6) . ?
Cl1 O1 1.419(6) . ?
Cl1 O3 1.433(5) . ?
Cl1 O2 1.469(5) . ?
Cl2 O8 1.396(5) . ?
Cl2 O6 1.404(5) . ?
Cl2 O5 1.418(5) . ?
Cl2 O7 1.437(4) . ?
C300 Cl4 1.712(6) . ?
C300 Cl3 1.728(6) . ?
C300 Cl5 1.754(6) . ?
C300 H30A 1.0000 . ?
C400 Cl7 1.701(8) . ?
C400 Cl8 1.737(10) . ?
C400 Cl6 1.749(9) . ?
C400 H40A 1.0000 . ?
C401 Cl8' 1.707(15) . ?
C401 Cl7' 1.715(15) . ?
C401 Cl6' 1.716(15) . ?
C401 H40B 1.0000 . ?
C500 Cl10 1.723(6) . ?
C500 Cl9 1.747(5) . ?
C500 Cl11 1.751(6) . ?
C500 H50A 1.0000 . ?
C600 Cl14 1.718(6) . ?
C600 Cl12 1.755(6) . ?
C600 Cl13 1.758(6) . ?
C600 H60A 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 Fe1 N11 C101 157.4(4) . . . . ?
N12 Fe1 N11 C101 -27.9(4) . . . . ?
N13 Fe1 N11 C101 66(4) . . . . ?
N17 Fe1 N11 C101 62.5(4) . . . . ?
N15 Fe1 N11 C101 -115.0(4) . . . . ?
N14 Fe1 N11 C118 13.7(4) . . . . ?
N12 Fe1 N11 C118 -171.6(4) . . . . ?
N13 Fe1 N11 C118 -78(4) . . . . ?
N17 Fe1 N11 C118 -81.2(4) . . . . ?
N15 Fe1 N11 C118 101.3(4) . . . . ?
N14 Fe1 N12 C103 81(2) . . . . ?
N13 Fe1 N12 C103 170.8(4) . . . . ?
N11 Fe1 N12 C103 -11.8(4) . . . . ?
N17 Fe1 N12 C103 -99.8(4) . . . . ?
N15 Fe1 N12 C103 77.5(4) . . . . ?
N14 Fe1 N12 C106 -64(2) . . . . ?
N13 Fe1 N12 C106 26.4(4) . . . . ?
N11 Fe1 N12 C106 -156.2(4) . . . . ?
N17 Fe1 N12 C106 115.9(4) . . . . ?
N15 Fe1 N12 C106 -66.9(4) . . . . ?
N14 Fe1 N13 C111 -28.2(4) . . . . ?
N12 Fe1 N13 C111 157.1(4) . . . . ?
N11 Fe1 N13 C111 64(4) . . . . ?
N17 Fe1 N13 C111 66.6(4) . . . . ?
N15 Fe1 N13 C111 -115.8(4) . . . . ?
N14 Fe1 N13 C108 -170.8(4) . . . . ?
N12 Fe1 N13 C108 14.5(4) . . . . ?
N11 Fe1 N13 C108 -79(4) . . . . ?
N17 Fe1 N13 C108 -76.0(4) . . . . ?
N15 Fe1 N13 C108 101.5(4) . . . . ?
N12 Fe1 N14 C116 -66(2) . . . . ?
N13 Fe1 N14 C116 -156.2(4) . . . . ?
N11 Fe1 N14 C116 26.4(4) . . . . ?
N17 Fe1 N14 C116 114.4(4) . . . . ?
N15 Fe1 N14 C116 -62.9(4) . . . . ?
N12 Fe1 N14 C113 78(2) . . . . ?
N13 Fe1 N14 C113 -12.3(4) . . . . ?
N11 Fe1 N14 C113 170.3(4) . . . . ?
N17 Fe1 N14 C113 -101.8(4) . . . . ?
N15 Fe1 N14 C113 81.0(4) . . . . ?
N14 Fe1 N15 C165 100.0(5) . . . . ?
N12 Fe1 N15 C165 -80.3(5) . . . . ?
N13 Fe1 N15 C165 -170.3(5) . . . . ?
N11 Fe1 N15 C165 9.8(5) . . . . ?
N17 Fe1 N15 C165 -33(3) . . . . ?
N14 Fe1 N15 C161 -72.4(5) . . . . ?
N12 Fe1 N15 C161 107.3(5) . . . . ?
N13 Fe1 N15 C161 17.3(5) . . . . ?
N11 Fe1 N15 C161 -162.7(5) . . . . ?
N17 Fe1 N15 C161 155(3) . . . . ?
N14 Fe1 N17 C175 161.2(4) . . . . ?
N12 Fe1 N17 C175 -18.8(4) . . . . ?
N13 Fe1 N17 C175 71.4(4) . . . . ?
N11 Fe1 N17 C175 -108.8(4) . . . . ?
N15 Fe1 N17 C175 -66(3) . . . . ?
N14 Fe1 N17 C171 -28.1(5) . . . . ?
N12 Fe1 N17 C171 151.9(4) . . . . ?
N13 Fe1 N17 C171 -117.9(5) . . . . ?
N11 Fe1 N17 C171 61.9(4) . . . . ?
N15 Fe1 N17 C171 104(3) . . . . ?
C118 N11 C101 C102 -164.0(5) . . . . ?
Fe1 N11 C101 C102 47.1(7) . . . . ?
C118 N11 C101 C120 6.2(6) . . . . ?
Fe1 N11 C101 C120 -142.7(4) . . . . ?
N11 C101 C102 C103 -19.7(9) . . . . ?
C120 C101 C102 C103 172.4(5) . . . . ?
N11 C101 C102 C121 156.1(5) . . . . ?
C120 C101 C102 C121 -11.9(9) . . . . ?
C106 N12 C103 C102 -171.9(5) . . . . ?
Fe1 N12 C103 C102 38.5(7) . . . . ?
C106 N12 C103 C104 7.2(6) . . . . ?
Fe1 N12 C103 C104 -142.4(4) . . . . ?
C101 C102 C103 N12 -25.0(8) . . . . ?
C121 C102 C103 N12 159.1(5) . . . . ?
C101 C102 C103 C104 156.0(6) . . . . ?
C121 C102 C103 C104 -19.8(9) . . . . ?
N12 C103 C104 C105 -3.7(7) . . . . ?
C102 C103 C104 C105 175.4(6) . . . . ?
N12 C103 C104 C127 168.5(5) . . . . ?
C102 C103 C104 C127 -12.4(10) . . . . ?
C103 C104 C105 C106 -1.5(7) . . . . ?
C127 C104 C105 C106 -174.2(5) . . . . ?
C103 C104 C105 C129 170.4(5) . . . . ?
C127 C104 C105 C129 -2.3(10) . . . . ?
C103 N12 C106 C105 -8.3(6) . . . . ?
Fe1 N12 C106 C105 141.8(4) . . . . ?
C103 N12 C106 C107 164.6(5) . . . . ?
Fe1 N12 C106 C107 -45.4(6) . . . . ?
C104 C105 C106 N12 6.2(6) . . . . ?
C129 C105 C106 N12 -165.6(5) . . . . ?
C104 C105 C106 C107 -165.5(6) . . . . ?
C129 C105 C106 C107 22.7(10) . . . . ?
N12 C106 C107 C108 18.6(8) . . . . ?
C105 C106 C107 C108 -170.3(6) . . . . ?
N12 C106 C107 C131 -161.1(5) . . . . ?
C105 C106 C107 C131 9.9(9) . . . . ?
C111 N13 C108 C107 171.8(5) . . . . ?
Fe1 N13 C108 C107 -41.3(7) . . . . ?
C111 N13 C108 C109 -7.8(6) . . . . ?
Fe1 N13 C108 C109 139.1(4) . . . . ?
C106 C107 C108 N13 26.5(8) . . . . ?
C131 C107 C108 N13 -153.8(5) . . . . ?
C106 C107 C108 C109 -154.0(5) . . . . ?
C131 C107 C108 C109 25.8(8) . . . . ?
N13 C108 C109 C110 3.4(6) . . . . ?
C107 C108 C109 C110 -176.2(6) . . . . ?
N13 C108 C109 C137 -167.7(5) . . . . ?
C107 C108 C109 C137 12.7(9) . . . . ?
C108 C109 C110 C111 2.3(6) . . . . ?
C137 C109 C110 C111 173.4(5) . . . . ?
C108 C109 C110 C139 -168.5(5) . . . . ?
C137 C109 C110 C139 2.6(9) . . . . ?
C108 N13 C111 C112 -163.2(5) . . . . ?
Fe1 N13 C111 C112 49.1(6) . . . . ?
C108 N13 C111 C110 9.3(6) . . . . ?
Fe1 N13 C111 C110 -138.5(4) . . . . ?
C109 C110 C111 N13 -7.3(6) . . . . ?
C139 C110 C111 N13 163.6(5) . . . . ?
C109 C110 C111 C112 164.5(5) . . . . ?
C139 C110 C111 C112 -24.7(9) . . . . ?
N13 C111 C112 C113 -21.6(8) . . . . ?
C110 C111 C112 C113 167.6(5) . . . . ?
N13 C111 C112 C141 157.4(5) . . . . ?
C110 C111 C112 C141 -13.4(9) . . . . ?
C116 N14 C113 C112 -171.3(5) . . . . ?
Fe1 N14 C113 C112 39.4(7) . . . . ?
C116 N14 C113 C114 8.0(6) . . . . ?
Fe1 N14 C113 C114 -141.3(4) . . . . ?
C111 C112 C113 N14 -24.7(8) . . . . ?
C141 C112 C113 N14 156.3(5) . . . . ?
C111 C112 C113 C114 156.2(6) . . . . ?
C141 C112 C113 C114 -22.9(9) . . . . ?
N14 C113 C114 C115 -4.3(6) . . . . ?
C112 C113 C114 C115 174.9(6) . . . . ?
N14 C113 C114 C147 169.1(5) . . . . ?
C112 C113 C114 C147 -11.6(9) . . . . ?
C113 C114 C115 C116 -1.2(6) . . . . ?
C147 C114 C115 C116 -174.6(5) . . . . ?
C113 C114 C115 C149 168.6(5) . . . . ?
C147 C114 C115 C149 -4.8(10) . . . . ?
C113 N14 C116 C115 -9.0(6) . . . . ?
Fe1 N14 C116 C115 140.7(4) . . . . ?
C113 N14 C116 C117 164.8(5) . . . . ?
Fe1 N14 C116 C117 -45.5(7) . . . . ?
C114 C115 C116 N14 6.6(7) . . . . ?
C149 C115 C116 N14 -163.0(5) . . . . ?
C114 C115 C116 C117 -166.8(6) . . . . ?
C149 C115 C116 C117 23.7(10) . . . . ?
N14 C116 C117 C118 18.6(8) . . . . ?
C115 C116 C117 C118 -168.6(6) . . . . ?
N14 C116 C117 C151 -159.5(5) . . . . ?
C115 C116 C117 C151 13.4(9) . . . . ?
C101 N11 C118 C117 172.0(5) . . . . ?
Fe1 N11 C118 C117 -39.8(7) . . . . ?
C101 N11 C118 C119 -5.4(6) . . . . ?
Fe1 N11 C118 C119 142.8(4) . . . . ?
C116 C117 C118 N11 25.6(8) . . . . ?
C151 C117 C118 N11 -156.3(5) . . . . ?
C116 C117 C118 C119 -157.6(6) . . . . ?
C151 C117 C118 C119 20.5(9) . . . . ?
N11 C118 C119 C120 2.4(7) . . . . ?
C117 C118 C119 C120 -174.7(6) . . . . ?
N11 C118 C119 C157 -165.7(5) . . . . ?
C117 C118 C119 C157 17.2(10) . . . . ?
C118 C119 C120 C101 1.5(7) . . . . ?
C157 C119 C120 C101 169.6(5) . . . . ?
C118 C119 C120 C159 -168.8(5) . . . . ?
C157 C119 C120 C159 -0.7(9) . . . . ?
N11 C101 C120 C119 -4.9(6) . . . . ?
C102 C101 C120 C119 164.2(6) . . . . ?
N11 C101 C120 C159 165.4(5) . . . . ?
C102 C101 C120 C159 -25.5(9) . . . . ?
C101 C102 C121 C122 -58.9(8) . . . . ?
C103 C102 C121 C122 117.0(7) . . . . ?
C101 C102 C121 C126 123.7(6) . . . . ?
C103 C102 C121 C126 -60.4(8) . . . . ?
C126 C121 C122 C123 -0.3(10) . . . . ?
C102 C121 C122 C123 -177.8(6) . . . . ?
C121 C122 C123 C124 -1.7(11) . . . . ?
C122 C123 C124 C125 2.2(11) . . . . ?
C123 C124 C125 C126 -0.7(11) . . . . ?
C124 C125 C126 C121 -1.3(11) . . . . ?
C122 C121 C126 C125 1.8(9) . . . . ?
C102 C121 C126 C125 179.3(6) . . . . ?
C105 C104 C127 C128 80.3(8) . . . . ?
C103 C104 C127 C128 -90.8(8) . . . . ?
C104 C105 C129 C130 -103.8(7) . . . . ?
C106 C105 C129 C130 66.6(8) . . . . ?
C108 C107 C131 C132 -119.1(6) . . . . ?
C106 C107 C131 C132 60.7(8) . . . . ?
C108 C107 C131 C136 66.2(7) . . . . ?
C106 C107 C131 C136 -114.1(6) . . . . ?
C136 C131 C132 C133 -0.2(9) . . . . ?
C107 C131 C132 C133 -175.0(6) . . . . ?
C131 C132 C133 C134 1.3(10) . . . . ?
C132 C133 C134 C135 0.5(10) . . . . ?
C133 C134 C135 C136 -3.5(10) . . . . ?
C134 C135 C136 C131 4.7(10) . . . . ?
C132 C131 C136 C135 -2.8(9) . . . . ?
C107 C131 C136 C135 172.2(5) . . . . ?
C110 C109 C137 C138 -98.8(7) . . . . ?
C108 C109 C137 C138 70.6(7) . . . . ?
C109 C110 C139 C140 108.8(6) . . . . ?
C111 C110 C139 C140 -60.4(7) . . . . ?
C111 C112 C141 C146 119.6(6) . . . . ?
C113 C112 C141 C146 -61.3(8) . . . . ?
C111 C112 C141 C142 -60.8(7) . . . . ?
C113 C112 C141 C142 118.2(6) . . . . ?
C146 C141 C142 C143 1.6(8) . . . . ?
C112 C141 C142 C143 -178.0(5) . . . . ?
C141 C142 C143 C144 -0.2(9) . . . . ?
C142 C143 C144 C145 -2.3(10) . . . . ?
C143 C144 C145 C146 3.5(10) . . . . ?
C144 C145 C146 C141 -2.2(9) . . . . ?
C142 C141 C146 C145 -0.3(9) . . . . ?
C112 C141 C146 C145 179.2(5) . . . . ?
C115 C114 C147 C148 95.0(7) . . . . ?
C113 C114 C147 C148 -77.2(7) . . . . ?
C114 C115 C149 C150 -97.9(7) . . . . ?
C116 C115 C149 C150 69.8(7) . . . . ?
C118 C117 C151 C152 -109.5(6) . . . . ?
C116 C117 C151 C152 68.6(7) . . . . ?
C118 C117 C151 C156 72.3(7) . . . . ?
C116 C117 C151 C156 -109.5(6) . . . . ?
C156 C151 C152 C153 -3.5(9) . . . . ?
C117 C151 C152 C153 178.4(5) . . . . ?
C151 C152 C153 C154 5.6(10) . . . . ?
C152 C153 C154 C155 -4.5(11) . . . . ?
C153 C154 C155 C156 1.2(11) . . . . ?
C154 C155 C156 C151 1.0(9) . . . . ?
C152 C151 C156 C155 0.1(8) . . . . ?
C117 C151 C156 C155 178.3(5) . . . . ?
C120 C119 C157 C158 -90.5(7) . . . . ?
C118 C119 C157 C158 75.5(7) . . . . ?
C119 C120 C159 C160 -70.4(8) . . . . ?
C101 C120 C159 C160 120.9(6) . . . . ?
C165 N15 C161 C162 -1.1(10) . . . . ?
Fe1 N15 C161 C162 171.7(5) . . . . ?
N15 C161 C162 C163 -0.7(11) . . . . ?
C161 C162 C163 C164 0.7(10) . . . . ?
C161 C162 C163 C166 -176.3(6) . . . . ?
C162 C163 C164 C165 1.1(10) . . . . ?
C166 C163 C164 C165 178.0(6) . . . . ?
C161 N15 C165 C164 3.0(10) . . . . ?
Fe1 N15 C165 C164 -169.7(5) . . . . ?
C163 C164 C165 N15 -3.1(11) . . . . ?
C164 C163 C166 N16 9(13) . . . . ?
C162 C163 C166 N16 -174(100) . . . . ?
C175 N17 C171 C172 3.7(9) . . . . ?
Fe1 N17 C171 C172 -167.5(4) . . . . ?
N17 C171 C172 C173 -1.5(9) . . . . ?
C171 C172 C173 C174 -0.9(9) . . . . ?
C171 C172 C173 C176 178.2(5) . . . . ?
C172 C173 C174 C175 0.9(9) . . . . ?
C176 C173 C174 C175 -178.2(5) . . . . ?
C171 N17 C175 C174 -3.8(9) . . . . ?
Fe1 N17 C175 C174 167.4(5) . . . . ?
C173 C174 C175 N17 1.5(10) . . . . ?
C174 C173 C176 N18 41(34) . . . . ?
C172 C173 C176 N18 -138(33) . . . . ?
N24 Fe2 N21 C201 -163.5(4) . . . . ?
N22 Fe2 N21 C201 20.9(4) . . . . ?
N23 Fe2 N21 C201 -81(3) . . . . ?
N27 Fe2 N21 C201 -70.6(4) . . . . ?
N25 Fe2 N21 C201 108.5(4) . . . . ?
N24 Fe2 N21 C218 -16.4(4) . . . . ?
N22 Fe2 N21 C218 168.0(4) . . . . ?
N23 Fe2 N21 C218 66(3) . . . . ?
N27 Fe2 N21 C218 76.5(4) . . . . ?
N25 Fe2 N21 C218 -104.4(4) . . . . ?
N24 Fe2 N22 C203 -74(3) . . . . ?
N21 Fe2 N22 C203 17.5(4) . . . . ?
N23 Fe2 N22 C203 -165.9(4) . . . . ?
N27 Fe2 N22 C203 105.2(4) . . . . ?
N25 Fe2 N22 C203 -74.4(4) . . . . ?
N24 Fe2 N22 C206 70(3) . . . . ?
N21 Fe2 N22 C206 161.4(4) . . . . ?
N23 Fe2 N22 C206 -21.9(4) . . . . ?
N27 Fe2 N22 C206 -110.8(4) . . . . ?
N25 Fe2 N22 C206 69.5(4) . . . . ?
N24 Fe2 N23 C208 168.8(4) . . . . ?
N21 Fe2 N23 C208 86(3) . . . . ?
N22 Fe2 N23 C208 -15.6(4) . . . . ?
N27 Fe2 N23 C208 76.0(4) . . . . ?
N25 Fe2 N23 C208 -103.1(4) . . . . ?
N24 Fe2 N23 C211 21.9(4) . . . . ?
N21 Fe2 N23 C211 -60(3) . . . . ?
N22 Fe2 N23 C211 -162.5(4) . . . . ?
N27 Fe2 N23 C211 -71.0(4) . . . . ?
N25 Fe2 N23 C211 109.9(4) . . . . ?
N21 Fe2 N24 C216 -25.0(4) . . . . ?
N22 Fe2 N24 C216 66(3) . . . . ?
N23 Fe2 N24 C216 158.5(4) . . . . ?
N27 Fe2 N24 C216 -112.7(4) . . . . ?
N25 Fe2 N24 C216 67.0(4) . . . . ?
N21 Fe2 N24 C213 -165.2(4) . . . . ?
N22 Fe2 N24 C213 -74(3) . . . . ?
N23 Fe2 N24 C213 18.2(4) . . . . ?
N27 Fe2 N24 C213 107.1(4) . . . . ?
N25 Fe2 N24 C213 -73.3(4) . . . . ?
N24 Fe2 N25 C265 91.2(4) . . . . ?
N21 Fe2 N25 C265 -179.0(4) . . . . ?
N22 Fe2 N25 C265 -88.8(4) . . . . ?
N23 Fe2 N25 C265 1.6(4) . . . . ?
N27 Fe2 N25 C265 -111(11) . . . . ?
N24 Fe2 N25 C261 -88.2(4) . . . . ?
N21 Fe2 N25 C261 1.6(4) . . . . ?
N22 Fe2 N25 C261 91.8(4) . . . . ?
N23 Fe2 N25 C261 -177.8(4) . . . . ?
N27 Fe2 N25 C261 69(11) . . . . ?
N24 Fe2 N27 C275 1.9(5) . . . . ?
N21 Fe2 N27 C275 -87.9(5) . . . . ?
N22 Fe2 N27 C275 -178.0(5) . . . . ?
N23 Fe2 N27 C275 91.5(5) . . . . ?
N25 Fe2 N27 C275 -156(10) . . . . ?
N24 Fe2 N27 C271 178.1(5) . . . . ?
N21 Fe2 N27 C271 88.4(5) . . . . ?
N22 Fe2 N27 C271 -1.8(5) . . . . ?
N23 Fe2 N27 C271 -92.3(5) . . . . ?
N25 Fe2 N27 C271 21(11) . . . . ?
C218 N21 C201 C202 166.4(5) . . . . ?
Fe2 N21 C201 C202 -41.6(7) . . . . ?
C218 N21 C201 C220 -8.6(6) . . . . ?
Fe2 N21 C201 C220 143.4(4) . . . . ?
N21 C201 C202 C203 20.3(8) . . . . ?
C220 C201 C202 C203 -165.7(5) . . . . ?
N21 C201 C202 C221 -160.2(5) . . . . ?
C220 C201 C202 C221 13.7(9) . . . . ?
C206 N22 C203 C202 170.8(5) . . . . ?
Fe2 N22 C203 C202 -39.7(7) . . . . ?
C206 N22 C203 C204 -7.2(6) . . . . ?
Fe2 N22 C203 C204 142.3(4) . . . . ?
C201 C202 C203 N22 21.9(8) . . . . ?
C221 C202 C203 N22 -157.6(5) . . . . ?
C201 C202 C203 C204 -160.5(5) . . . . ?
C221 C202 C203 C204 20.1(9) . . . . ?
N22 C203 C204 C205 4.6(6) . . . . ?
C202 C203 C204 C205 -173.3(5) . . . . ?
N22 C203 C204 C227 -165.9(5) . . . . ?
C202 C203 C204 C227 16.3(9) . . . . ?
C203 C204 C205 C206 0.1(6) . . . . ?
C227 C204 C205 C206 171.0(4) . . . . ?
C203 C204 C205 C229 -173.1(5) . . . . ?
C227 C204 C205 C229 -2.2(8) . . . . ?
C203 N22 C206 C207 -170.2(5) . . . . ?
Fe2 N22 C206 C207 40.5(6) . . . . ?
C203 N22 C206 C205 7.2(5) . . . . ?
Fe2 N22 C206 C205 -142.1(4) . . . . ?
C204 C205 C206 C207 172.5(5) . . . . ?
C229 C205 C206 C207 -14.4(9) . . . . ?
C204 C205 C206 N22 -4.6(6) . . . . ?
C229 C205 C206 N22 168.5(5) . . . . ?
N22 C206 C207 C208 -17.7(8) . . . . ?
C205 C206 C207 C208 165.4(5) . . . . ?
N22 C206 C207 C231 165.8(5) . . . . ?
C205 C206 C207 C231 -11.0(9) . . . . ?
C211 N23 C208 C207 -169.2(5) . . . . ?
Fe2 N23 C208 C207 39.3(7) . . . . ?
C211 N23 C208 C209 5.6(6) . . . . ?
Fe2 N23 C208 C209 -145.8(4) . . . . ?
C206 C207 C208 N23 -24.1(9) . . . . ?
C231 C207 C208 N23 152.4(5) . . . . ?
C206 C207 C208 C209 162.1(6) . . . . ?
C231 C207 C208 C209 -21.4(9) . . . . ?
N23 C208 C209 C210 -1.7(7) . . . . ?
C207 C208 C209 C210 172.7(6) . . . . ?
N23 C208 C209 C237 172.3(5) . . . . ?
C207 C208 C209 C237 -13.3(10) . . . . ?
C208 C209 C210 C211 -2.8(7) . . . . ?
C237 C209 C210 C211 -177.0(5) . . . . ?
C208 C209 C210 C239 169.8(6) . . . . ?
C237 C209 C210 C239 -4.5(10) . . . . ?
C208 N23 C211 C212 164.0(5) . . . . ?
Fe2 N23 C211 C212 -44.5(7) . . . . ?
C208 N23 C211 C210 -7.4(6) . . . . ?
Fe2 N23 C211 C210 144.1(4) . . . . ?
C209 C210 C211 C212 -164.3(6) . . . . ?
C239 C210 C211 C212 23.3(10) . . . . ?
C209 C210 C211 N23 6.4(7) . . . . ?
C239 C210 C211 N23 -166.0(5) . . . . ?
N23 C211 C212 C213 21.4(9) . . . . ?
C210 C211 C212 C213 -169.0(6) . . . . ?
N23 C211 C212 C241 -158.6(5) . . . . ?
C210 C211 C212 C241 11.0(10) . . . . ?
C216 N24 C213 C212 171.1(5) . . . . ?
Fe2 N24 C213 C212 -42.8(7) . . . . ?
C216 N24 C213 C214 -7.4(6) . . . . ?
Fe2 N24 C213 C214 138.7(4) . . . . ?
C211 C212 C213 N24 23.7(9) . . . . ?
C241 C212 C213 N24 -156.3(5) . . . . ?
C211 C212 C213 C214 -158.0(6) . . . . ?
C241 C212 C213 C214 22.0(9) . . . . ?
N24 C213 C214 C215 4.1(7) . . . . ?
C212 C213 C214 C215 -174.2(6) . . . . ?
N24 C213 C214 C247 -162.6(5) . . . . ?
C212 C213 C214 C247 19.0(10) . . . . ?
C213 C214 C215 C216 0.9(7) . . . . ?
C247 C214 C215 C216 167.5(5) . . . . ?
C213 C214 C215 C249 -169.7(5) . . . . ?
C247 C214 C215 C249 -3.1(10) . . . . ?
C213 N24 C216 C217 -165.8(5) . . . . ?
Fe2 N24 C216 C217 47.7(7) . . . . ?
C213 N24 C216 C215 7.9(6) . . . . ?
Fe2 N24 C216 C215 -138.6(4) . . . . ?
C214 C215 C216 N24 -5.7(7) . . . . ?
C249 C215 C216 N24 165.0(5) . . . . ?
C214 C215 C216 C217 167.0(6) . . . . ?
C249 C215 C216 C217 -22.3(10) . . . . ?
N24 C216 C217 C218 -24.4(9) . . . . ?
C215 C216 C217 C218 163.5(6) . . . . ?
N24 C216 C217 C251 158.0(5) . . . . ?
C215 C216 C217 C251 -14.0(10) . . . . ?
C216 C217 C218 N21 -21.4(9) . . . . ?
C251 C217 C218 N21 156.1(5) . . . . ?
C216 C217 C218 C219 164.7(6) . . . . ?
C251 C217 C218 C219 -17.8(10) . . . . ?
C201 N21 C218 C217 -166.7(5) . . . . ?
Fe2 N21 C218 C217 41.0(8) . . . . ?
C201 N21 C218 C219 8.2(6) . . . . ?
Fe2 N21 C218 C219 -144.2(4) . . . . ?
C217 C218 C219 C220 169.7(6) . . . . ?
N21 C218 C219 C220 -4.7(7) . . . . ?
C217 C218 C219 C257 -23.6(10) . . . . ?
N21 C218 C219 C257 162.0(6) . . . . ?
C218 C219 C220 C201 -0.6(7) . . . . ?
C257 C219 C220 C201 -166.5(6) . . . . ?
C218 C219 C220 C259 174.7(5) . . . . ?
C257 C219 C220 C259 8.8(11) . . . . ?
N21 C201 C220 C219 5.9(7) . . . . ?
C202 C201 C220 C219 -168.6(6) . . . . ?
N21 C201 C220 C259 -169.3(5) . . . . ?
C202 C201 C220 C259 16.2(10) . . . . ?
C201 C202 C221 C226 -119.0(6) . . . . ?
C203 C202 C221 C226 60.5(8) . . . . ?
C201 C202 C221 C222 65.5(8) . . . . ?
C203 C202 C221 C222 -115.1(6) . . . . ?
C226 C221 C222 C223 -0.5(8) . . . . ?
C202 C221 C222 C223 175.3(5) . . . . ?
C221 C222 C223 C224 0.6(8) . . . . ?
C222 C223 C224 C225 0.3(9) . . . . ?
C223 C224 C225 C226 -1.4(9) . . . . ?
C222 C221 C226 C225 -0.5(9) . . . . ?
C202 C221 C226 C225 -176.1(5) . . . . ?
C224 C225 C226 C221 1.5(9) . . . . ?
C205 C204 C227 C228 -101.4(6) . . . . ?
C203 C204 C227 C228 67.7(7) . . . . ?
C204 C205 C229 C230 97.9(6) . . . . ?
C206 C205 C229 C230 -73.9(7) . . . . ?
C206 C207 C231 C236 111.6(7) . . . . ?
C208 C207 C231 C236 -65.0(8) . . . . ?
C206 C207 C231 C232 -68.0(8) . . . . ?
C208 C207 C231 C232 115.4(6) . . . . ?
C236 C231 C232 C233 -1.7(10) . . . . ?
C207 C231 C232 C233 177.9(6) . . . . ?
C231 C232 C233 C234 0.0(11) . . . . ?
C232 C233 C234 C235 1.1(11) . . . . ?
C233 C234 C235 C236 -0.5(12) . . . . ?
C234 C235 C236 C231 -1.3(11) . . . . ?
C232 C231 C236 C235 2.4(10) . . . . ?
C207 C231 C236 C235 -177.3(6) . . . . ?
C210 C209 C237 C238 97.5(7) . . . . ?
C208 C209 C237 C238 -75.5(8) . . . . ?
C209 C210 C239 C240 -95.0(8) . . . . ?
C211 C210 C239 C240 76.1(8) . . . . ?
C211 C212 C241 C246 -122.2(6) . . . . ?
C213 C212 C241 C246 57.8(8) . . . . ?
C211 C212 C241 C242 57.6(8) . . . . ?
C213 C212 C241 C242 -122.4(6) . . . . ?
C246 C241 C242 C243 -0.9(9) . . . . ?
C212 C241 C242 C243 179.3(6) . . . . ?
C241 C242 C243 C244 1.6(10) . . . . ?
C242 C243 C244 C245 -1.1(12) . . . . ?
C243 C244 C245 C246 -0.2(12) . . . . ?
C244 C245 C246 C241 0.9(11) . . . . ?
C242 C241 C246 C245 -0.3(9) . . . . ?
C212 C241 C246 C245 179.5(6) . . . . ?
C215 C214 C247 C248 -102.1(7) . . . . ?
C213 C214 C247 C248 62.0(8) . . . . ?
C214 C215 C249 C250 99.6(7) . . . . ?
C216 C215 C249 C250 -69.6(8) . . . . ?
C218 C217 C251 C256 -64.8(9) . . . . ?
C216 C217 C251 C256 112.7(7) . . . . ?
C218 C217 C251 C252 118.8(7) . . . . ?
C216 C217 C251 C252 -63.6(8) . . . . ?
C256 C251 C252 C253 1.9(11) . . . . ?
C217 C251 C252 C253 178.3(6) . . . . ?
C251 C252 C253 C254 -3.1(11) . . . . ?
C252 C253 C254 C255 0.5(13) . . . . ?
C253 C254 C255 C256 3.3(12) . . . . ?
C252 C251 C256 C255 2.1(11) . . . . ?
C217 C251 C256 C255 -174.3(6) . . . . ?
C254 C255 C256 C251 -4.5(11) . . . . ?
C220 C219 C257 C258 100.0(8) . . . . ?
C218 C219 C257 C258 -63.7(9) . . . . ?
C219 C220 C259 C260 69.0(8) . . . . ?
C201 C220 C259 C260 -116.6(6) . . . . ?
C265 N25 C261 C262 0.5(9) . . . . ?
Fe2 N25 C261 C262 179.9(4) . . . . ?
N25 C261 C262 C263 -1.2(9) . . . . ?
C261 C262 C263 C264 2.4(8) . . . . ?
C261 C262 C263 C266 -179.4(5) . . . . ?
C262 C263 C264 C265 -3.0(9) . . . . ?
C266 C263 C264 C265 178.9(6) . . . . ?
C261 N25 C265 C264 -0.9(9) . . . . ?
Fe2 N25 C265 C264 179.6(5) . . . . ?
C263 C264 C265 N25 2.3(10) . . . . ?
C264 C263 C266 N26 -46(11) . . . . ?
C262 C263 C266 N26 136(11) . . . . ?
C275 N27 C271 C272 -0.1(11) . . . . ?
Fe2 N27 C271 C272 -176.6(6) . . . . ?
N27 C271 C272 C273 2.4(13) . . . . ?
C271 C272 C273 C274 -3.6(13) . . . . ?
C271 C272 C273 C276 179.4(8) . . . . ?
C272 C273 C274 C275 2.5(12) . . . . ?
C276 C273 C274 C275 179.5(7) . . . . ?
C271 N27 C275 C274 -1.0(11) . . . . ?
Fe2 N27 C275 C274 175.4(6) . . . . ?
C273 C274 C275 N27 -0.2(12) . . . . ?
C272 C273 C276 N28 95(85) . . . . ?
C274 C273 C276 N28 -82(85) . . . . ?
