#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/18/7111821.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_7111821
loop_
_publ_author_name
'Michael C. Young'
'Amber M. Johnson'
'Richard J. Hooley'
_publ_section_title
;
 Self-promoted post-synthetic modification of metal-ligand M2L3 mesocates
;
_journal_name_full               Chem.Commun.
_journal_page_first              1378
_journal_paper_doi               10.1039/c3cc48444k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C162 H132 Cl7 Fe4 N24 O34'
_chemical_formula_weight         3430.47
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_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                   20.7761(16)
_cell_length_b                   40.516(3)
_cell_length_c                   41.967(3)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.19
_cell_volume                     35326(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            228675
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate frag'
_exptl_crystal_F_000             14136
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_platon_squeeze_details
; 
TITL rhL33Abm2 in Abm2 
CELL   20.7761   40.5160   41.9670     90.00     90.00     90.00 
SPGR Abm2 
C101 1.000 0.498 0.141 !       7.37 eA-3 
C102 0.957 0.752 0.312 !       5.89 eA-3 
C103 0.331 0.252 0.414 !       5.80 eA-3 
C104 0.629 0.081 0.471 !       5.53 eA-3 
C105 0.912 0.750 0.070 !       5.42 eA-3 
C106 0.394 0.565 0.467 !       5.34 eA-3 
C107 0.374 0.748 0.484 !       5.10 eA-3 
C108 0.990 0.747 0.336 !       5.07 eA-3 
C109 0.037 0.751 0.359 !       5.00 eA-3 
C110 0.433 0.532 0.468 !       4.96 eA-3 
C111 1.000 0.502 0.438 !       4.52 eA-3 
C112 0.564 0.251 0.164 !       4.47 eA-3 
C113 0.196 0.805 0.189 !       4.42 eA-3 
C114 0.948 0.751 0.055 !       4.37 eA-3 
C115 1.001 0.249 0.031 !       3.75 eA-3 
C116 0.652 0.747 0.180 !       3.38 eA-3 
C117 1.005 0.251 0.008 !       3.20 eA-3 
C118 0.645 0.394 0.139 !       3.08 eA-3 
C119 0.352 0.884 0.152 !       3.08 eA-3 
Q120 0.419 0.773 0.485 !       3.06 eA-3 
C121 0.439 0.958 0.164 !       2.95 eA-3 
C122 0.923 0.999 0.446 !       2.90 eA-3 
Q123 0.374 0.229 0.416 !       2.90 eA-3 
C124 0.500 0.501 0.305 !       2.84 eA-3 
C125 0.655 0.360 0.196 !       2.82 eA-3 
C126 0.500 1.000 0.281 !       2.75 eA-3 
C127 0.876 0.501 0.445 !       2.65 eA-3 
C128 0.441 0.464 0.163 !       2.55 eA-3 
C129 0.502 0.961 0.163 !       2.54 eA-3 
C130 0.841 0.776 0.139 !       2.48 eA-3 
C131 0.216 0.291 0.219 !       2.47 eA-3 
C132 0.187 0.268 0.235 !       2.44 eA-3 
C133 0.176 0.637 0.204 !       2.42 eA-3 
C134 0.955 0.442 0.210 !       2.37 eA-3 
C135 0.883 0.750 0.164 !       2.30 eA-3 
C136 0.330 0.710 0.248 !       2.23 eA-3 
C137 1.000 0.999 0.109 !       2.17 eA-3 
C138 0.701 0.726 0.179 !       2.07 eA-3 
C139 0.263 0.203 0.182 !       1.99 eA-3 
C140 0.709 0.210 0.131 !       1.94 eA-3 
C141 0.361 0.750 0.133 !       1.93 eA-3 
Q142 1.000 0.998 0.078 !       1.91 eA-3 
C143 0.500 0.495 0.250 !       1.90 eA-3 
C144 0.084 0.251 0.180 !       1.85 eA-3 
C145 1.001 0.541 0.227 !       1.83 eA-3 
C146 0.954 0.010 0.253 !       1.70 eA-3 
C147 0.565 0.252 0.258 !       1.67 eA-3 
C148 0.436 0.034 0.216 !       1.62 eA-3 
C149 0.145 0.793 0.182 !       1.59 eA-3 
C150 0.701 0.206 0.232 !       1.58 eA-3 
C151 0.373 0.720 0.251 !       1.53 eA-3 
C152 0.238 0.804 0.157 !       1.48 eA-3 
C153 0.578 0.490 0.171 !       1.45 eA-3 
C154 0.082 0.247 0.227 !       1.45 eA-3 
C155 0.547 0.423 0.140 !       1.35 eA-3 
C156 0.045 0.032 0.226 !       1.34 eA-3 
C157 0.013 0.006 0.237 !       1.30 eA-3 
C158 0.800 0.791 0.156 !       1.23 eA-3 
C159 0.594 0.094 0.136 !       1.20 eA-3 
C160 1.000 0.493 0.258 !       1.17 eA-3 
C161 0.195 0.810 0.229 !       1.16 eA-3 
C162 0.998 0.030 0.133 !       1.14 eA-3 
C163 0.974 0.555 0.208 !       1.09 eA-3 
C164 1.000 0.502 0.281 !       0.98 eA-3 
C165 0.598 0.256 0.227 !       0.97 eA-3 
Q166 0.544 0.064 0.450 !       0.88 eA-3 
C167 0.436 0.607 0.148 !       0.81 eA-3 
C168 0.368 0.247 0.227 !       0.80 eA-3 
Q169 0.409 0.295 0.422 !       0.78 eA-3 
C170 0.996 0.051 0.161 !       0.77 eA-3 
C171 0.334 0.839 0.173 !       0.76 eA-3 
Q172 0.501 0.657 0.452 !       0.75 eA-3 
Q173 0.309 0.752 0.477 !       0.75 eA-3 
Q174 0.945 0.249 0.039 !       0.74 eA-3 
C175 0.682 0.399 0.463 !       0.73 eA-3 
C176 1.000 1.002 0.180 !       0.72 eA-3 
C177 0.951 0.413 0.182 !       0.72 eA-3 
Q178 0.184 0.250 0.125 !       0.71 eA-3 
C179 0.753 0.171 0.229 !       0.70 eA-3 
C180 0.188 0.753 0.180 !       0.70 eA-3 
Q181 0.452 0.794 0.488 !       0.70 eA-3 
C182 0.437 1.003 0.229 !       0.70 eA-3 
Q183 0.624 0.401 0.448 !       0.70 eA-3 
Q184 0.662 0.396 0.485 !       0.69 eA-3 
Q185 0.553 0.502 0.133 !       0.69 eA-3 
Q186 0.027 0.249 0.273 !       0.69 eA-3 
Q187 0.517 0.662 0.430 !       0.69 eA-3 
Q188 0.391 0.934 0.438 !       0.68 eA-3 
Q189 0.494 0.345 0.440 !       0.68 eA-3 
C190 0.451 0.486 0.353 !       0.68 eA-3 
Q191 0.652 0.748 0.016 !       0.67 eA-3 
Q192 0.482 0.475 0.415 !       0.67 eA-3 
C193 1.000 0.498 0.203 !       0.67 eA-3 
Q194 0.612 0.368 0.242 !       0.66 eA-3 
Q195 0.316 0.750 0.094 !       0.66 eA-3 
C196 0.440 0.016 0.338 !       0.66 eA-3 
Q197 0.320 0.218 0.434 !       0.65 eA-3 
C198 0.441 0.492 0.151 !       0.63 eA-3 
Q199 0.066 0.512 0.466 !       0.63 eA-3 
C200 0.370 0.751 0.102 !       0.63 eA-3 
Q201 0.345 0.934 0.438 !       0.63 eA-3 
Q202 0.942 0.726 0.353 !       0.62 eA-3 
Q203 0.100 0.254 0.016 !       0.62 eA-3 
Q204 0.937 0.736 0.020 !       0.61 eA-3 
C205 0.329 0.752 0.234 !       0.61 eA-3 
C206 0.366 0.220 0.394 !       0.61 eA-3 
C207 0.768 0.138 0.194 !       0.61 eA-3 
Q208 0.318 0.240 0.446 !       0.60 eA-3 
Q209 0.594 0.533 0.351 !       0.60 eA-3 
Q210 0.029 0.282 0.046 !       0.58 eA-3 
Q211 0.967 0.412 0.236 !       0.58 eA-3 
Q212 0.580 0.452 0.420 !       0.58 eA-3 
Q213 0.919 0.466 0.127 !       0.57 eA-3 
Q214 0.388 0.524 0.406 !       0.57 eA-3 
C215 0.950 0.053 0.154 !       0.57 eA-3 
Q216 0.685 0.048 0.437 !       0.55 eA-3 
Q217 0.657 0.251 0.453 !       0.55 eA-3 
C218 0.419 0.251 0.227 !       0.54 eA-3 
Q219 0.925 0.966 0.435 !       0.54 eA-3 
Q220 0.455 0.023 0.264 !       0.54 eA-3 
Q221 0.959 0.543 0.448 !       0.53 eA-3 
C222 0.262 0.216 0.241 !       0.53 eA-3 
C223 0.547 0.502 0.198 !       0.53 eA-3 
Q224 0.500 0.998 0.016 !       0.52 eA-3 
Q225 0.457 0.315 0.415 !       0.52 eA-3 
C226 0.238 0.252 0.148 !       0.52 eA-3 
Q227 0.768 0.601 0.318 !       0.52 eA-3 
Q228 0.549 0.248 0.469 !       0.52 eA-3 
Q229 0.921 0.561 0.234 !       0.52 eA-3 
C230 0.570 0.749 0.180 !       0.52 eA-3 
Q231 0.526 0.944 0.214 !       0.51 eA-3 
Q232 0.277 0.408 0.076 !       0.51 eA-3 
Q233 0.238 0.251 0.070 !       0.51 eA-3 
Q234 0.330 0.230 0.140 !       0.50 eA-3 
;
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.230(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         25938
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                19864
_reflns_number_total             25938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48444k.txt
_cod_data_source_block           rhl33abm2-squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Abm2
_cod_database_code               7111821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z'
'-x, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1, z+1/2'
'-x, y+1, 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
Cl1 Cl 0.36996(7) 0.44750(4) 0.42894(3) 0.0593(4) Uani 1 1 d DU . .
O1 O 0.43271(16) 0.44335(11) 0.44273(10) 0.0724(13) Uani 1 1 d DU . .
O2 O 0.3389(2) 0.41698(9) 0.42356(11) 0.0766(14) Uani 1 1 d DU . .
O3 O 0.3784(2) 0.46506(14) 0.39958(10) 0.1068(19) Uani 1 1 d DU . .
O4 O 0.3309(2) 0.46710(11) 0.45033(12) 0.0920(16) Uani 1 1 d DU . .
Cl2 Cl 0.44334(9) 0.58965(5) 0.25714(4) 0.0805(6) Uani 1 1 d DU . .
O5 O 0.3821(2) 0.59433(12) 0.27168(12) 0.1018(17) Uani 1 1 d DU . .
O6 O 0.4806(3) 0.61796(16) 0.25717(16) 0.219(3) Uani 1 1 d DU . .
O7 O 0.4769(4) 0.5660(2) 0.27843(17) 0.266(5) Uani 1 1 d DU . .
O8 O 0.4369(3) 0.57524(13) 0.22709(10) 0.1092(19) Uani 1 1 d DU . .
Cl3 Cl 0.02294(7) 0.56399(4) 0.36061(4) 0.0646(4) Uani 1 1 d DU . .
O9 O 0.07580(18) 0.55072(11) 0.37723(10) 0.0711(13) Uani 1 1 d DU . .
O10 O 0.0340(2) 0.59714(9) 0.35189(12) 0.0856(15) Uani 1 1 d DU . .
O11 O 0.0182(2) 0.54416(12) 0.33036(10) 0.0904(16) Uani 1 1 d DU . .
O12 O -0.03657(18) 0.55899(12) 0.37632(11) 0.0833(14) Uani 1 1 d DU . .
Cl4 Cl 0.26321(9) 0.2500 0.32442(4) 0.0455(5) Uani 1 2 d SDU . .
O13 O 0.1965(2) 0.2500 0.31615(15) 0.0716(18) Uani 1 2 d SDU . .
O14 O 0.27665(18) 0.27921(9) 0.34257(9) 0.0614(11) Uani 1 1 d DU . .
O15 O 0.3029(3) 0.2500 0.29654(12) 0.0717(18) Uani 1 2 d SDU . .
Cl5 Cl 0.30360(11) 0.2500 0.07300(5) 0.0564(6) Uani 1 2 d SDU . .
O17 O 0.2395(3) 0.2500 0.0852(2) 0.157(4) Uani 1 2 d SDU . .
O18 O 0.3494(3) 0.2500 0.09831(14) 0.107(3) Uani 1 2 d SDU . .
O19 O 0.3138(3) 0.27883(10) 0.05436(9) 0.0854(16) Uani 1 1 d DU . .
Cl6 Cl 0.5000 0.5000 0.07030(4) 0.0408(4) Uani 1 2 d SDU . .
O21 O 0.47848(18) 0.52656(9) 0.09030(8) 0.0550(11) Uani 1 1 d DU . .
O22 O 0.44820(19) 0.48879(9) 0.05075(9) 0.0613(11) Uani 1 1 d DU . .
Cl7 Cl 0.0302(2) 0.68565(10) 0.44142(9) 0.0451(12) Uani 0.516(4) 1 d PDU A 1
O25 O -0.0371(3) 0.6924(2) 0.4404(3) 0.108(4) Uani 0.516(4) 1 d PDU A 1
O26 O 0.0614(4) 0.70418(18) 0.46654(15) 0.077(3) Uani 0.516(4) 1 d PDU A 1
O27 O 0.0585(4) 0.6958(2) 0.41144(14) 0.084(3) Uani 0.516(4) 1 d PDU A 1
O28 O 0.0405(4) 0.65116(12) 0.4459(2) 0.074(3) Uani 0.516(4) 1 d PDU A 1
Cl7D Cl 0.0187(3) 0.69047(12) 0.44491(12) 0.0583(16) Uani 0.484(4) 1 d PDU A 2
O25D O 0.0085(6) 0.7206(2) 0.4278(2) 0.180(6) Uani 0.484(4) 1 d PDU A 2
O26D O -0.0110(4) 0.6937(2) 0.47540(14) 0.078(3) Uani 0.484(4) 1 d PDU A 2
O27D O 0.0873(3) 0.6860(3) 0.4484(2) 0.106(4) Uani 0.484(4) 1 d PDU A 2
O28D O -0.0068(5) 0.6633(2) 0.4277(3) 0.160(5) Uani 0.484(4) 1 d PDU A 2
Cl8 Cl 0.99950(8) 0.43743(4) 0.01703(4) 0.0675(5) Uani 1 1 d DU . .
O29 O 0.98460(19) 0.40501(8) 0.02872(9) 0.0633(11) Uani 1 1 d DU . .
O30 O 0.94219(19) 0.45516(10) 0.00891(11) 0.0752(13) Uani 1 1 d DU . .
O31 O 1.0378(3) 0.43453(18) -0.01069(13) 0.194(3) Uani 1 1 d DU . .
O32 O 1.0330(4) 0.45511(15) 0.04101(16) 0.245(4) Uani 1 1 d DU . .
Cl9 Cl 0.51656(13) 0.68436(7) 0.45148(6) 0.0494(7) Uani 0.50 1 d PDU . .
O33 O 0.5163(3) 0.65080(10) 0.44802(15) 0.0387(17) Uani 0.50 1 d PDU . .
O34 O 0.5793(3) 0.69921(19) 0.4479(3) 0.164(6) Uani 0.50 1 d PDU . .
O35 O 0.4714(4) 0.70096(19) 0.4317(2) 0.125(4) Uani 0.50 1 d PDU . .
O36 O 0.4949(6) 0.6921(2) 0.48484(15) 0.205(7) Uani 0.50 1 d PDU . .
Fe1 Fe 0.23246(4) 0.403265(17) 0.311850(16) 0.03595(18) Uani 1 1 d . . .
N1A N 0.3095(2) 0.38938(10) 0.33553(10) 0.0402(11) Uani 1 1 d . . .
N2A N 0.2968(2) 0.43179(10) 0.29096(10) 0.0399(11) Uani 1 1 d . . .
N3A N 0.3097(2) 0.43671(11) 0.10285(10) 0.0432(12) Uani 1 1 d . . .
N4A N 0.3333(2) 0.39478(11) 0.05905(11) 0.0469(12) Uani 1 1 d . . .
N1B N 0.2143(2) 0.44255(10) 0.33737(10) 0.0410(11) Uani 1 1 d . . .
N2B N 0.1524(2) 0.41810(10) 0.29038(9) 0.0363(11) Uani 1 1 d . . .
N3B N 0.1687(2) 0.42268(11) 0.09781(9) 0.0398(11) Uani 1 1 d . . .
N4B N 0.2360(2) 0.44739(11) 0.05214(9) 0.0424(12) Uani 1 1 d . . .
N1C N 0.1713(2) 0.37416(10) 0.33481(9) 0.0367(11) Uani 1 1 d . . .
N2C N 0.2458(2) 0.36176(10) 0.28780(10) 0.0373(11) Uani 1 1 d . . .
N3C N 0.2649(2) 0.36630(10) 0.10248(10) 0.0389(11) Uani 1 1 d . . .
N4C N 0.1958(2) 0.37887(10) 0.05280(9) 0.0393(11) Uani 1 1 d . . .
C1A C 0.3653(3) 0.40105(13) 0.32322(13) 0.0452(15) Uani 1 1 d . . .
C2A C 0.4240(3) 0.38968(15) 0.33451(16) 0.0563(17) Uani 1 1 d . . .
H2A H 0.4626 0.3978 0.3253 0.068 Uiso 1 1 calc R . .
C3A C 0.4274(3) 0.36730(14) 0.35834(14) 0.0554(17) Uani 1 1 d . . .
H3A H 0.4677 0.3601 0.3664 0.067 Uiso 1 1 calc R . .
C4A C 0.3711(3) 0.35550(14) 0.37030(14) 0.0494(15) Uani 1 1 d . . .
H4A H 0.3720 0.3393 0.3866 0.059 Uiso 1 1 calc R . .
C5A C 0.3129(3) 0.36660(13) 0.35917(12) 0.0407(14) Uani 1 1 d . . .
H5A H 0.2742 0.3582 0.3682 0.049 Uiso 1 1 calc R . .
C6A C 0.3553(3) 0.42586(12) 0.29947(12) 0.0393(13) Uani 1 1 d . . .
H6A H 0.3904 0.4375 0.2903 0.047 Uiso 1 1 calc R . .
C7A C 0.2852(3) 0.46074(13) 0.27155(12) 0.0412(14) Uani 1 1 d . . .
C8A C 0.2456(2) 0.45908(12) 0.24501(11) 0.0334(12) Uani 1 1 d . . .
H8A H 0.2236 0.4391 0.2402 0.040 Uiso 1 1 calc R . .
C9A C 0.2377(3) 0.48642(13) 0.22536(12) 0.0392(13) Uani 1 1 d . . .
C10A C 0.2706(3) 0.51605(14) 0.23217(13) 0.0490(16) Uani 1 1 d . . .
C11A C 0.3089(3) 0.51669(14) 0.26060(14) 0.0591(17) Uani 1 1 d . . .
H11A H 0.3299 0.5366 0.2665 0.071 Uiso 1 1 calc R . .
C12A C 0.3157(3) 0.48981(14) 0.27906(13) 0.0557(17) Uani 1 1 d . . .
H12A H 0.3420 0.4909 0.2976 0.067 Uiso 1 1 calc R . .
C13A C 0.1957(3) 0.48396(12) 0.19601(12) 0.0403(13) Uani 1 1 d . . .
H13A H 0.1631 0.5021 0.1967 0.048 Uiso 1 1 calc R . .
C14A C 0.2720(4) 0.54723(14) 0.21240(13) 0.0628(19) Uani 1 1 d . . .
H14A H 0.2529 0.5650 0.2255 0.075 Uiso 1 1 calc R . .
H14B H 0.3179 0.5531 0.2092 0.075 Uiso 1 1 calc R . .
C15A C 0.2402(4) 0.54867(15) 0.18048(15) 0.068(2) Uani 1 1 d . . .
H15A H 0.2529 0.5695 0.1699 0.082 Uiso 1 1 calc R . .
H15B H 0.1930 0.5493 0.1837 0.082 Uiso 1 1 calc R . .
C16A C 0.2564(3) 0.51956(13) 0.15802(13) 0.0509(16) Uani 1 1 d . . .
C17A C 0.2355(3) 0.48781(13) 0.16581(12) 0.0440(14) Uani 1 1 d . . .
C18A C 0.2507(3) 0.46185(14) 0.14818(12) 0.0403(14) Uani 1 1 d . . .
H18A H 0.2339 0.4408 0.1536 0.048 Uiso 1 1 calc R . .
C19A C 0.2907(3) 0.46491(12) 0.12193(11) 0.0413(14) Uani 1 1 d . . .
C20A C 0.3117(3) 0.49675(14) 0.11299(15) 0.0604(17) Uani 1 1 d . . .
H20A H 0.3375 0.4998 0.0945 0.072 Uiso 1 1 calc R . .
C21A C 0.2943(4) 0.52332(15) 0.13145(13) 0.0650(19) Uani 1 1 d . . .
H21A H 0.3087 0.5447 0.1257 0.078 Uiso 1 1 calc R . .
C22A C 0.3700(3) 0.43343(13) 0.09586(13) 0.0474(15) Uani 1 1 d . . .
H22A H 0.4022 0.4468 0.1054 0.057 Uiso 1 1 calc R . .
C23A C 0.3856(3) 0.40859(15) 0.07290(15) 0.0578(17) Uani 1 1 d . . .
C24A C 0.4484(3) 0.39771(18) 0.06563(17) 0.070(2) Uani 1 1 d . . .
H24A H 0.4849 0.4074 0.0755 0.084 Uiso 1 1 calc R . .
C25A C 0.4550(4) 0.37284(16) 0.04403(18) 0.073(2) Uani 1 1 d . . .
H25A H 0.4967 0.3647 0.0391 0.088 Uiso 1 1 calc R . .
C26A C 0.4030(3) 0.35950(16) 0.02944(17) 0.0655(19) Uani 1 1 d . . .
H26A H 0.4080 0.3424 0.0142 0.079 Uiso 1 1 calc R . .
C27A C 0.3420(3) 0.37138(14) 0.03729(15) 0.0608(18) Uani 1 1 d . . .
H27A H 0.3055 0.3624 0.0267 0.073 Uiso 1 1 calc R . .
C1B C 0.1622(3) 0.46016(12) 0.32839(12) 0.0397(13) Uani 1 1 d . . .
C2B C 0.1431(3) 0.48875(14) 0.34301(12) 0.0476(15) Uani 1 1 d . . .
H2B H 0.1061 0.5005 0.3360 0.057 Uiso 1 1 calc R . .
C3B C 0.1800(3) 0.50016(14) 0.36878(14) 0.0498(15) Uani 1 1 d . . .
H3B H 0.1673 0.5194 0.3800 0.060 Uiso 1 1 calc R . .
C4B C 0.2343(3) 0.48361(14) 0.37768(14) 0.0489(16) Uani 1 1 d . . .
H4B H 0.2606 0.4918 0.3944 0.059 Uiso 1 1 calc R . .
C5B C 0.2513(3) 0.45330(13) 0.36136(14) 0.0439(14) Uani 1 1 d . . .
H5B H 0.2884 0.4412 0.3676 0.053 Uiso 1 1 calc R . .
C6B C 0.1278(3) 0.44453(13) 0.30291(11) 0.0402(13) Uani 1 1 d . . .
H6B H 0.0881 0.4532 0.2954 0.048 Uiso 1 1 calc R . .
C7B C 0.1137(3) 0.39881(12) 0.26915(11) 0.0356(13) Uani 1 1 d . . .
C8B C 0.1414(3) 0.38507(12) 0.24186(12) 0.0380(13) Uani 1 1 d . . .
H8B H 0.1855 0.3889 0.2373 0.046 Uiso 1 1 calc R . .
C9B C 0.1044(3) 0.36574(12) 0.22130(12) 0.0377(13) Uani 1 1 d . . .
C10B C 0.0384(3) 0.35927(14) 0.22878(13) 0.0485(15) Uani 1 1 d . . .
C11B C 0.0127(3) 0.37340(14) 0.25594(13) 0.0477(15) Uani 1 1 d . . .
H11B H -0.0313 0.3695 0.2608 0.057 Uiso 1 1 calc R . .
C12B C 0.0489(3) 0.39303(12) 0.27636(12) 0.0379(13) Uani 1 1 d . . .
H12B H 0.0299 0.4024 0.2949 0.045 Uiso 1 1 calc R . .
C13B C 0.1331(3) 0.35073(12) 0.19205(12) 0.0379(13) Uani 1 1 d . . .
H13B H 0.1209 0.3269 0.1909 0.046 Uiso 1 1 calc R . .
C14B C -0.0005(3) 0.33755(18) 0.20683(14) 0.068(2) Uani 1 1 d . . .
H14C H 0.0221 0.3162 0.2046 0.082 Uiso 1 1 calc R . .
H14D H -0.0425 0.3331 0.2171 0.082 Uiso 1 1 calc R . .
C15B C -0.0126(3) 0.35106(19) 0.17436(14) 0.072(2) Uani 1 1 d . . .
H15C H -0.0480 0.3672 0.1764 0.087 Uiso 1 1 calc R . .
H15D H -0.0293 0.3326 0.1613 0.087 Uiso 1 1 calc R . .
C16B C 0.0399(3) 0.36757(13) 0.15514(12) 0.0435(14) Uani 1 1 d . . .
C17B C 0.1062(3) 0.36897(11) 0.16229(11) 0.0339(13) Uani 1 1 d . . .
C18B C 0.1469(3) 0.38725(12) 0.14324(12) 0.0360(13) Uani 1 1 d . . .
H18B H 0.1912 0.3888 0.1487 0.043 Uiso 1 1 calc R . .
C19B C 0.1246(3) 0.40324(12) 0.11660(11) 0.0369(13) Uani 1 1 d . . .
C20B C 0.0614(3) 0.40096(13) 0.10827(13) 0.0426(14) Uani 1 1 d . . .
H20B H 0.0458 0.4118 0.0897 0.051 Uiso 1 1 calc R . .
C21B C 0.0201(3) 0.38267(15) 0.12719(13) 0.0491(15) Uani 1 1 d . . .
H21B H -0.0235 0.3804 0.1207 0.059 Uiso 1 1 calc R . .
C22B C 0.1452(3) 0.44885(12) 0.08489(13) 0.0443(14) Uani 1 1 d . . .
H22B H 0.1050 0.4575 0.0916 0.053 Uiso 1 1 calc R . .
C23B C 0.1817(3) 0.46460(12) 0.06006(11) 0.0445(15) Uani 1 1 d . . .
C24B C 0.1618(3) 0.49239(14) 0.04355(13) 0.0557(17) Uani 1 1 d . . .
H24B H 0.1218 0.5025 0.0486 0.067 Uiso 1 1 calc R . .
C25B C 0.1987(4) 0.50496(15) 0.02067(16) 0.072(2) Uani 1 1 d . . .
H25B H 0.1866 0.5246 0.0098 0.087 Uiso 1 1 calc R . .
C26B C 0.2569(4) 0.48813(16) 0.01284(14) 0.070(2) Uani 1 1 d . . .
H26B H 0.2844 0.4963 -0.0034 0.084 Uiso 1 1 calc R . .
C27B C 0.2726(3) 0.45975(14) 0.02926(14) 0.0552(16) Uani 1 1 d . . .
H27B H 0.3113 0.4486 0.0239 0.066 Uiso 1 1 calc R . .
C1C C 0.1623(2) 0.34434(11) 0.32087(12) 0.0339(12) Uani 1 1 d . . .
C2C C 0.1147(2) 0.32307(12) 0.33077(12) 0.0379(13) Uani 1 1 d . . .
H2C H 0.1093 0.3023 0.3206 0.045 Uiso 1 1 calc R . .
C3C C 0.0760(3) 0.33203(13) 0.35496(12) 0.0429(14) Uani 1 1 d . . .
H3C H 0.0424 0.3177 0.3615 0.051 Uiso 1 1 calc R . .
C4C C 0.0844(3) 0.36168(13) 0.37044(13) 0.0409(14) Uani 1 1 d . . .
H4C H 0.0580 0.3679 0.3879 0.049 Uiso 1 1 calc R . .
C5C C 0.1336(3) 0.38234(14) 0.35935(13) 0.0445(14) Uani 1 1 d . . .
H5C H 0.1404 0.4029 0.3697 0.053 Uiso 1 1 calc R . .
C6C C 0.2097(2) 0.33782(12) 0.29623(12) 0.0352(12) Uani 1 1 d . . .
H6C H 0.2138 0.3166 0.2868 0.042 Uiso 1 1 calc R . .
C7C C 0.3007(2) 0.35305(12) 0.26842(11) 0.0326(12) Uani 1 1 d . . .
C8C C 0.3202(2) 0.37439(13) 0.24463(11) 0.0362(13) Uani 1 1 d . . .
H8C H 0.2975 0.3943 0.2408 0.043 Uiso 1 1 calc R . .
C9C C 0.3751(3) 0.36594(13) 0.22598(12) 0.0382(13) Uani 1 1 d . . .
C10C C 0.4082(2) 0.33635(14) 0.23149(12) 0.0408(14) Uani 1 1 d . . .
C11C C 0.3857(3) 0.31627(13) 0.25549(12) 0.0431(14) Uani 1 1 d . . .
H11C H 0.4073 0.2959 0.2591 0.052 Uiso 1 1 calc R . .
C12C C 0.3337(3) 0.32396(13) 0.27465(12) 0.0410(13) Uani 1 1 d . . .
H12C H 0.3209 0.3098 0.2915 0.049 Uiso 1 1 calc R . .
C13C C 0.3940(3) 0.38953(12) 0.19905(13) 0.0424(14) Uani 1 1 d . . .
H13C H 0.4405 0.3956 0.2012 0.051 Uiso 1 1 calc R . .
C14C C 0.4670(3) 0.32432(16) 0.21291(14) 0.0545(16) Uani 1 1 d . . .
H14E H 0.5048 0.3264 0.2272 0.065 Uiso 1 1 calc R . .
H14F H 0.4610 0.3005 0.2088 0.065 Uiso 1 1 calc R . .
C15C C 0.4847(2) 0.34019(15) 0.18161(12) 0.0462(15) Uani 1 1 d . . .
H15E H 0.5160 0.3260 0.1703 0.055 Uiso 1 1 calc R . .
H15F H 0.5057 0.3617 0.1858 0.055 Uiso 1 1 calc R . .
C16C C 0.4263(3) 0.34566(14) 0.16035(13) 0.0483(15) Uani 1 1 d . . .
C17C C 0.3841(3) 0.37185(13) 0.16842(12) 0.0395(14) Uani 1 1 d . . .
C18C C 0.3307(3) 0.37812(13) 0.14983(13) 0.0425(14) Uani 1 1 d . . .
H18C H 0.3019 0.3953 0.1556 0.051 Uiso 1 1 calc R . .
C19C C 0.3189(2) 0.35942(12) 0.12266(12) 0.0371(13) Uani 1 1 d . . .
C20C C 0.3583(3) 0.33331(15) 0.11486(13) 0.0486(15) Uani 1 1 d . . .
H20C H 0.3496 0.3200 0.0967 0.058 Uiso 1 1 calc R . .
C21C C 0.4111(3) 0.32691(14) 0.13412(13) 0.0503(16) Uani 1 1 d . . .
H21C H 0.4380 0.3087 0.1289 0.060 Uiso 1 1 calc R . .
C22C C 0.2304(2) 0.34218(13) 0.09294(12) 0.0370(13) Uani 1 1 d . . .
H22C H 0.2328 0.3211 0.1028 0.044 Uiso 1 1 calc R . .
C23C C 0.1867(2) 0.34840(13) 0.06605(11) 0.0383(13) Uani 1 1 d . . .
C24C C 0.1418(3) 0.32597(13) 0.05602(12) 0.0420(14) Uani 1 1 d . . .
H24C H 0.1363 0.3054 0.0666 0.050 Uiso 1 1 calc R . .
C25C C 0.1046(3) 0.33433(14) 0.02985(13) 0.0503(15) Uani 1 1 d . . .
H25C H 0.0730 0.3195 0.0219 0.060 Uiso 1 1 calc R . .
C26C C 0.1144(3) 0.36450(15) 0.01556(14) 0.0535(16) Uani 1 1 d . . .
H26C H 0.0910 0.3703 -0.0031 0.064 Uiso 1 1 calc R . .
C27C C 0.1583(3) 0.38619(14) 0.02842(13) 0.0507(15) Uani 1 1 d . . .
H27C H 0.1617 0.4076 0.0193 0.061 Uiso 1 1 calc R . .
O13A O 0.1623(2) 0.45302(9) 0.19689(9) 0.0584(11) Uani 1 1 d . . .
H13D H 0.1386 0.4513 0.1807 0.088 Uiso 1 1 calc R . .
O13B O 0.20094(18) 0.35345(9) 0.19262(9) 0.0501(10) Uani 1 1 d . . .
H13E H 0.2154 0.3437 0.2087 0.075 Uiso 1 1 calc R . .
O13C O 0.35538(18) 0.41900(9) 0.20053(9) 0.0512(10) Uani 1 1 d . . .
H13F H 0.3619 0.4286 0.2180 0.077 Uiso 1 1 calc R . .
Fe2 Fe 0.25133(4) 0.408075(18) 0.078321(18) 0.03977(19) Uani 1 1 d . . .
Fe3 Fe 0.27469(4) 0.62846(2) 0.365607(18) 0.0471(2) Uani 1 1 d . . .
N1D N 0.3530(2) 0.60136(11) 0.36789(11) 0.0483(12) Uani 1 1 d . . .
N2D N 0.3157(2) 0.64865(11) 0.40286(10) 0.0450(12) Uani 1 1 d . . .
N1E N 0.2361(2) 0.60739(12) 0.32798(12) 0.0498(13) Uani 1 1 d . . .
N2E N 0.3200(2) 0.65417(11) 0.33224(10) 0.0406(11) Uani 1 1 d . . .
N1F N 0.2293(2) 0.60147(14) 0.39726(12) 0.0591(14) Uani 1 1 d . . .
N2F N 0.1912(2) 0.65316(13) 0.36656(11) 0.0549(14) Uani 1 1 d . . .
C1D C 0.3945(3) 0.60999(15) 0.39189(13) 0.0446(14) Uani 1 1 d . . .
C2D C 0.4492(3) 0.59273(15) 0.39798(14) 0.0543(16) Uani 1 1 d . . .
H2D H 0.4762 0.5988 0.4152 0.065 Uiso 1 1 calc R . .
C3D C 0.4651(3) 0.56612(16) 0.37880(17) 0.0659(19) Uani 1 1 d . . .
H3D H 0.5027 0.5536 0.3830 0.079 Uiso 1 1 calc R . .
C4D C 0.4261(3) 0.55822(16) 0.35394(15) 0.0625(18) Uani 1 1 d . . .
H4D H 0.4377 0.5407 0.3401 0.075 Uiso 1 1 calc R . .
C5D C 0.3692(3) 0.57565(15) 0.34865(14) 0.0577(17) Uani 1 1 d . . .
H5D H 0.3418 0.5696 0.3315 0.069 Uiso 1 1 calc R . .
C6D C 0.3704(3) 0.63621(14) 0.41153(12) 0.0410(14) Uani 1 1 d . . .
H6D H 0.3930 0.6439 0.4297 0.049 Uiso 1 1 calc R . .
C7D C 0.2853(2) 0.67120(14) 0.42682(13) 0.0413(14) Uani 1 1 d . . .
C8D C 0.2528(3) 0.69847(15) 0.41615(12) 0.0446(15) Uani 1 1 d . . .
H8D H 0.2510 0.7030 0.3940 0.053 Uiso 1 1 calc R . .
C9D C 0.2223(2) 0.71968(13) 0.43768(11) 0.0403(13) Uani 1 1 d . . .
C10D C 0.2231(3) 0.71191(13) 0.46976(12) 0.0425(14) Uani 1 1 d . . .
C11D C 0.2550(3) 0.68382(14) 0.47965(12) 0.0523(17) Uani 1 1 d . . .
H11D H 0.2552 0.6783 0.5016 0.063 Uiso 1 1 calc R . .
C12D C 0.2871(3) 0.66325(14) 0.45790(13) 0.0469(15) Uani 1 1 d . . .
H12D H 0.3096 0.6442 0.4650 0.056 Uiso 1 1 calc R . .
C13D C 0.1854(4) 0.7500 0.42609(16) 0.044(2) Uani 1 2 d S . .
H13J H 0.1414 0.7500 0.4358 0.053 Uiso 1 2 calc SR . .
C14D C 0.1882(4) 0.73203(10) 0.49481(15) 0.082(2) Uani 1 1 d D . .
H14G H 0.1426 0.7250 0.4942 0.098 Uiso 1 1 calc R . .
H14H H 0.2055 0.7250 0.5157 0.098 Uiso 1 1 calc R . .
C1E C 0.2501(3) 0.62242(16) 0.30031(14) 0.0569(17) Uani 1 1 d . . .
C2E C 0.2192(3) 0.61561(18) 0.27163(15) 0.0681(19) Uani 1 1 d . . .
H2E H 0.2307 0.6271 0.2527 0.082 Uiso 1 1 calc R . .
C3E C 0.1721(3) 0.59208(18) 0.27112(17) 0.074(2) Uani 1 1 d . . .
H3E H 0.1494 0.5874 0.2520 0.089 Uiso 1 1 calc R . .
C4E C 0.1577(3) 0.57479(17) 0.29969(16) 0.069(2) Uani 1 1 d . . .
H4E H 0.1274 0.5572 0.2998 0.083 Uiso 1 1 calc R . .
C5E C 0.1888(3) 0.58421(16) 0.32728(16) 0.0617(18) Uani 1 1 d . . .
H5E H 0.1765 0.5740 0.3467 0.074 Uiso 1 1 calc R . .
C6E C 0.3012(3) 0.64693(14) 0.30359(14) 0.0508(15) Uani 1 1 d . . .
H6E H 0.3199 0.6572 0.2855 0.061 Uiso 1 1 calc R . .
C7E C 0.3778(3) 0.67377(14) 0.33479(13) 0.0464(15) Uani 1 1 d . . .
C8E C 0.3816(3) 0.70079(13) 0.35611(12) 0.0409(14) Uani 1 1 d . . .
H8E H 0.3465 0.7056 0.3699 0.049 Uiso 1 1 calc R . .
C9E C 0.4345(2) 0.71963(12) 0.35697(12) 0.0366(13) Uani 1 1 d . . .
C10E C 0.4875(3) 0.71203(16) 0.33806(14) 0.0553(17) Uani 1 1 d . . .
C11E C 0.4840(3) 0.68521(14) 0.31786(17) 0.0629(19) Uani 1 1 d . . .
H11E H 0.5203 0.6796 0.3052 0.076 Uiso 1 1 calc R . .
C12E C 0.4296(3) 0.66662(14) 0.31574(14) 0.0509(16) Uani 1 1 d . . .
H12E H 0.4276 0.6487 0.3011 0.061 Uiso 1 1 calc R . .
C13E C 0.4366(4) 0.7500 0.37865(18) 0.044(2) Uani 1 2 d S . .
H13K H 0.4780 0.7500 0.3909 0.053 Uiso 1 2 calc SR . .
C14E C 0.5499(3) 0.73217(10) 0.3395(2) 0.079(2) Uani 1 1 d D . .
H14I H 0.5730 0.7251 0.3590 0.095 Uiso 1 1 calc R . .
H14J H 0.5766 0.7251 0.3212 0.095 Uiso 1 1 calc R . .
C1F C 0.1716(3) 0.6137(2) 0.40720(15) 0.066(2) Uani 1 1 d . . .
C2F C 0.1358(3) 0.5991(2) 0.43129(16) 0.087(3) Uani 1 1 d . . .
H2F H 0.0957 0.6082 0.4376 0.105 Uiso 1 1 calc R . .
C3F C 0.1592(5) 0.5712(3) 0.44597(17) 0.120(4) Uani 1 1 d . . .
H3F H 0.1345 0.5605 0.4620 0.144 Uiso 1 1 calc R . .
C4F C 0.2188(4) 0.5586(2) 0.43743(15) 0.083(2) Uani 1 1 d . . .
H4F H 0.2365 0.5396 0.4475 0.100 Uiso 1 1 calc R . .
C5F C 0.2513(4) 0.5752(2) 0.41335(17) 0.080(2) Uani 1 1 d . . .
H5F H 0.2929 0.5673 0.4078 0.096 Uiso 1 1 calc R . .
C6F C 0.1518(3) 0.6402(2) 0.38811(14) 0.070(2) Uani 1 1 d . . .
H6F H 0.1097 0.6489 0.3906 0.084 Uiso 1 1 calc R . .
C7F C 0.1658(3) 0.67361(17) 0.34230(13) 0.0559(18) Uani 1 1 d . . .
C8F C 0.2020(3) 0.70088(16) 0.33119(13) 0.0547(17) Uani 1 1 d . . .
H8F H 0.2419 0.7066 0.3408 0.066 Uiso 1 1 calc R . .
C9F C 0.1774(3) 0.71928(17) 0.30567(14) 0.0602(18) Uani 1 1 d . . .
C10F C 0.1185(3) 0.7123(2) 0.29262(16) 0.079(2) Uani 1 1 d . . .
C11F C 0.0838(3) 0.68539(19) 0.3050(2) 0.084(3) Uani 1 1 d . . .
H11F H 0.0427 0.6805 0.2963 0.101 Uiso 1 1 calc R . .
C12F C 0.1065(3) 0.66621(17) 0.32874(16) 0.067(2) Uani 1 1 d . . .
H12F H 0.0822 0.6479 0.3361 0.081 Uiso 1 1 calc R . .
C13F C 0.2159(4) 0.7500 0.2941(2) 0.083(4) Uani 1 2 d S . .
H13L H 0.2196 0.7500 0.2703 0.100 Uiso 1 2 calc SR . .
C14F C 0.0918(4) 0.73214(11) 0.26370(17) 0.110(3) Uani 1 1 d D . .
H14K H 0.1164 0.7250 0.2447 0.132 Uiso 1 1 calc R . .
H14L H 0.0468 0.7250 0.2604 0.132 Uiso 1 1 calc R . .
O13D O 0.1796(3) 0.7500 0.39174(11) 0.0553(16) Uani 1 2 d S . .
H13G H 0.1590 0.7332 0.3859 0.083 Uiso 0.50 1 calc PR . .
O13E O 0.3847(2) 0.7500 0.40017(12) 0.0477(14) Uani 1 2 d S . .
H13H H 0.3868 0.7332 0.4118 0.072 Uiso 0.50 1 calc PR . .
O13F O 0.2775(3) 0.7500 0.30818(16) 0.086(2) Uani 1 2 d S . .
H13I H 0.2980 0.7668 0.3022 0.130 Uiso 0.50 1 calc PR . .
Fe4 Fe 0.23043(3) 0.630367(18) 0.027067(17) 0.03575(18) Uani 1 1 d . . .
N1G N 0.1868(2) 0.60578(10) -0.00766(9) 0.0372(11) Uani 1 1 d . . .
N2G N 0.14698(19) 0.65393(10) 0.02660(10) 0.0371(10) Uani 1 1 d . . .
N1H N 0.1913(2) 0.60648(11) 0.06327(10) 0.0416(11) Uani 1 1 d . . .
N2H N 0.2737(2) 0.65431(11) 0.06228(10) 0.0398(11) Uani 1 1 d . . .
N1I N 0.30810(19) 0.60382(10) 0.02604(10) 0.0393(11) Uani 1 1 d . . .
N2I N 0.2742(2) 0.65284(10) -0.00876(9) 0.0369(11) Uani 1 1 d . . .
C1G C 0.1307(2) 0.61919(13) -0.01712(12) 0.0354(13) Uani 1 1 d . . .
C2G C 0.0954(3) 0.60754(15) -0.04215(11) 0.0466(15) Uani 1 1 d . . .
H2G H 0.0546 0.6167 -0.0473 0.056 Uiso 1 1 calc R . .
C3G C 0.1219(3) 0.58120(15) -0.06014(13) 0.0558(17) Uani 1 1 d . . .
H3G H 0.0990 0.5722 -0.0777 0.067 Uiso 1 1 calc R . .
C4G C 0.1821(3) 0.56859(14) -0.05173(14) 0.0526(16) Uani 1 1 d . . .
H4G H 0.2017 0.5519 -0.0644 0.063 Uiso 1 1 calc R . .
C5G C 0.2131(3) 0.58045(14) -0.02489(12) 0.0433(14) Uani 1 1 d . . .
H5G H 0.2528 0.5710 -0.0184 0.052 Uiso 1 1 calc R . .
C6G C 0.1084(2) 0.64452(13) 0.00345(12) 0.0372(13) Uani 1 1 d . . .
H6G H 0.0672 0.6543 0.0006 0.045 Uiso 1 1 calc R . .
C7G C 0.1211(2) 0.67459(13) 0.05120(12) 0.0365(13) Uani 1 1 d . . .
C8G C 0.1553(2) 0.70105(12) 0.06388(11) 0.0359(13) Uani 1 1 d . . .
H8G H 0.1968 0.7061 0.0557 0.043 Uiso 1 1 calc R . .
C9G C 0.1305(3) 0.71996(13) 0.08788(12) 0.0439(14) Uani 1 1 d . . .
C10G C 0.0697(3) 0.71253(14) 0.10115(13) 0.0478(15) Uani 1 1 d . . .
C11G C 0.0356(3) 0.68626(15) 0.08764(14) 0.0563(17) Uani 1 1 d . . .
H11G H -0.0066 0.6817 0.0951 0.068 Uiso 1 1 calc R . .
C12G C 0.0604(3) 0.66708(13) 0.06434(12) 0.0419(14) Uani 1 1 d . . .
H12G H 0.0369 0.6485 0.0568 0.050 Uiso 1 1 calc R . .
C13G C 0.1673(4) 0.7500 0.09852(17) 0.046(2) Uani 1 2 d S . .
H13P H 0.1673 0.7500 0.1224 0.055 Uiso 1 2 calc SR . .
C14G C 0.0416(4) 0.73221(9) 0.12800(15) 0.071(2) Uani 1 1 d D . .
H14M H -0.0038 0.7251 0.1303 0.086 Uiso 1 1 calc R . .
H14N H 0.0641 0.7251 0.1477 0.086 Uiso 1 1 calc R . .
C1H C 0.2063(3) 0.61908(13) 0.09235(12) 0.0417(14) Uani 1 1 d . . .
C2H C 0.1807(3) 0.60726(14) 0.11998(13) 0.0456(15) Uani 1 1 d . . .
H2H H 0.1924 0.6168 0.1398 0.055 Uiso 1 1 calc R . .
C3H C 0.1374(3) 0.58129(15) 0.11885(14) 0.0527(16) Uani 1 1 d . . .
H3H H 0.1196 0.5723 0.1378 0.063 Uiso 1 1 calc R . .
C4H C 0.1204(3) 0.56859(15) 0.08850(13) 0.0523(16) Uani 1 1 d . . .
H4H H 0.0904 0.5510 0.0867 0.063 Uiso 1 1 calc R . .
C5H C 0.1476(2) 0.58189(13) 0.06226(13) 0.0398(14) Uani 1 1 d . . .
H5H H 0.1353 0.5735 0.0420 0.048 Uiso 1 1 calc R . .
C6H C 0.2537(3) 0.64505(14) 0.09069(13) 0.0433(14) Uani 1 1 d . . .
H6H H 0.2701 0.6551 0.1095 0.052 Uiso 1 1 calc R . .
C7H C 0.3309(2) 0.67423(13) 0.06131(12) 0.0384(13) Uani 1 1 d . . .
C8H C 0.3345(2) 0.70068(12) 0.04076(11) 0.0327(12) Uani 1 1 d . . .
H8H H 0.2992 0.7058 0.0272 0.039 Uiso 1 1 calc R . .
C9H C 0.3890(3) 0.71964(14) 0.03982(12) 0.0427(14) Uani 1 1 d . . .
C10H C 0.4430(3) 0.71222(15) 0.05948(15) 0.0532(16) Uani 1 1 d . . .
C11H C 0.4373(3) 0.68505(17) 0.07916(17) 0.0666(19) Uani 1 1 d . . .
H11H H 0.4725 0.6795 0.0926 0.080 Uiso 1 1 calc R . .
C12H C 0.3817(3) 0.66506(14) 0.08023(14) 0.0510(15) Uani 1 1 d . . .
H12H H 0.3795 0.6461 0.0935 0.061 Uiso 1 1 calc R . .
C13H C 0.3942(4) 0.7500 0.01936(17) 0.0409(19) Uani 1 2 d S . .
H13Q H 0.4364 0.7500 0.0079 0.049 Uiso 1 2 calc SR . .
C14H C 0.5029(3) 0.73227(10) 0.0610(2) 0.098(3) Uani 1 1 d D . .
H14O H 0.5259 0.7253 0.0806 0.118 Uiso 1 1 calc R . .
H14P H 0.5299 0.7253 0.0428 0.118 Uiso 1 1 calc R . .
C1I C 0.3533(2) 0.61410(13) 0.00478(12) 0.0371(13) Uani 1 1 d . . .
C2I C 0.4127(3) 0.59867(13) 0.00177(13) 0.0423(14) Uani 1 1 d . . .
H2I H 0.4439 0.6066 -0.0129 0.051 Uiso 1 1 calc R . .
C3I C 0.4253(3) 0.57203(14) 0.02022(15) 0.0536(16) Uani 1 1 d . . .
H3I H 0.4656 0.5611 0.0183 0.064 Uiso 1 1 calc R . .
C4I C 0.3800(3) 0.56052(15) 0.04192(15) 0.0572(17) Uani 1 1 d . . .
H4I H 0.3881 0.5415 0.0545 0.069 Uiso 1 1 calc R . .
C5I C 0.3226(3) 0.57778(14) 0.04462(14) 0.0462(15) Uani 1 1 d . . .
H5I H 0.2923 0.5709 0.0602 0.055 Uiso 1 1 calc R . .
C6I C 0.3322(3) 0.64089(13) -0.01464(13) 0.0395(14) Uani 1 1 d . . .
H6I H 0.3586 0.6497 -0.0310 0.047 Uiso 1 1 calc R . .
C7I C 0.2444(2) 0.67352(11) -0.03206(11) 0.0297(12) Uani 1 1 d . . .
C8I C 0.2086(2) 0.70076(12) -0.02234(12) 0.0335(12) Uani 1 1 d . . .
H8I H 0.2062 0.7062 -0.0004 0.040 Uiso 1 1 calc R . .
C9I C 0.1770(2) 0.71969(12) -0.04420(11) 0.0303(12) Uani 1 1 d . . .
C10I C 0.1813(2) 0.71235(12) -0.07697(11) 0.0359(13) Uani 1 1 d . . .
C11I C 0.2166(3) 0.68495(12) -0.08585(13) 0.0391(13) Uani 1 1 d . . .
H11I H 0.2190 0.6794 -0.1078 0.047 Uiso 1 1 calc R . .
C12I C 0.2485(3) 0.66533(13) -0.06416(13) 0.0426(14) Uani 1 1 d . . .
H12I H 0.2727 0.6467 -0.0710 0.051 Uiso 1 1 calc R . .
C13I C 0.1400(3) 0.7500 -0.03361(16) 0.0345(18) Uani 1 2 d S . .
H13R H 0.0968 0.7500 -0.0441 0.041 Uiso 1 2 calc SR . .
C14I C 0.1443(3) 0.73231(10) -0.10176(13) 0.0534(16) Uani 1 1 d D . .
H14Q H 0.1602 0.7252 -0.1229 0.064 Uiso 1 1 calc R . .
H14R H 0.0988 0.7252 -0.1004 0.064 Uiso 1 1 calc R . .
O13G O 0.2301(3) 0.7500 0.08886(14) 0.0570(16) Uani 1 2 d S . .
H13M H 0.2486 0.7330 0.0958 0.086 Uiso 0.50 1 calc PR . .
O13H O 0.3425(3) 0.7500 -0.00333(12) 0.0521(15) Uani 1 2 d S . .
H13N H 0.3447 0.7329 -0.0146 0.078 Uiso 0.50 1 calc PR . .
O13I O 0.1317(2) 0.7500 -0.00057(12) 0.0463(14) Uani 1 2 d S . .
H13O H 0.1117 0.7329 0.0049 0.069 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Cl1 O3 110.7(3) . .
O2 Cl1 O1 112.1(3) . .
O3 Cl1 O1 107.0(3) . .
O2 Cl1 O4 108.9(3) . .
O3 Cl1 O4 109.2(3) . .
O1 Cl1 O4 108.9(3) . .
O6 Cl2 O8 113.7(4) . .
O6 Cl2 O5 112.9(3) . .
O8 Cl2 O5 110.9(3) . .
O6 Cl2 O7 105.8(5) . .
O8 Cl2 O7 108.6(4) . .
O5 Cl2 O7 104.3(4) . .
O9 Cl3 O10 111.4(3) . .
O9 Cl3 O12 113.3(3) . .
O10 Cl3 O12 113.5(3) . .
O9 Cl3 O11 105.3(3) . .
O10 Cl3 O11 107.4(3) . .
O12 Cl3 O11 105.0(3) . .
O13 Cl4 O15 111.1(4) . .
O13 Cl4 O14 108.5(2) . .
O15 Cl4 O14 108.8(2) . .
O13 Cl4 O14 108.5(2) . 3
O15 Cl4 O14 108.8(2) . 3
O14 Cl4 O14 111.2(4) . 3
O19 Cl5 O19 110.5(4) 3 .
O19 Cl5 O18 108.1(3) 3 .
O19 Cl5 O18 108.1(3) . .
O19 Cl5 O17 109.7(3) 3 .
O19 Cl5 O17 109.7(3) . .
O18 Cl5 O17 110.7(5) . .
O22 Cl6 O22 109.8(4) 2_665 .
O22 Cl6 O21 109.4(2) 2_665 .
O22 Cl6 O21 109.8(2) . .
O22 Cl6 O21 109.8(2) 2_665 2_665
O22 Cl6 O21 109.4(2) . 2_665
O21 Cl6 O21 108.5(3) . 2_665
O25 Cl7 O28 109.9(5) . .
O25 Cl7 O26 111.1(5) . .
O28 Cl7 O26 110.1(5) . .
O25 Cl7 O27 108.6(5) . .
O28 Cl7 O27 109.4(5) . .
O26 Cl7 O27 107.6(5) . .
O28D Cl7D O26D 111.6(6) . .
O28D Cl7D O25D 110.4(6) . .
O26D Cl7D O25D 107.9(6) . .
O28D Cl7D O27D 108.9(6) . .
O26D Cl7D O27D 110.2(5) . .
O25D Cl7D O27D 107.7(6) . .
O31 Cl8 O32 110.4(4) . .
O31 Cl8 O30 108.3(3) . .
O32 Cl8 O30 108.9(4) . .
O31 Cl8 O29 109.0(3) . .
O32 Cl8 O29 109.0(3) . .
O30 Cl8 O29 111.2(3) . .
O33 Cl9 O35 113.9(4) . .
O33 Cl9 O34 114.1(4) . .
O35 Cl9 O34 109.8(4) . .
O33 Cl9 O36 107.8(4) . .
O35 Cl9 O36 104.3(5) . .
O34 Cl9 O36 106.2(5) . .
N1B Fe1 N1A 96.52(18) . .
N1B Fe1 N2A 84.12(17) . .
N1A Fe1 N2A 80.85(18) . .
N1B Fe1 N2C 175.72(18) . .
N1A Fe1 N2C 84.31(17) . .
N2A Fe1 N2C 100.16(17) . .
N1B Fe1 N1C 95.38(17) . .
N1A Fe1 N1C 96.09(17) . .
N2A Fe1 N1C 176.81(18) . .
N2C Fe1 N1C 80.36(17) . .
N1B Fe1 N2B 80.80(18) . .
N1A Fe1 N2B 176.62(18) . .
N2A Fe1 N2B 100.85(17) . .
N2C Fe1 N2B 98.21(17) . .
N1C Fe1 N2B 82.16(16) . .
C1A N1A C5A 118.2(5) . .
C1A N1A Fe1 113.8(4) . .
C5A N1A Fe1 127.3(4) . .
C6A N2A C7A 117.6(4) . .
C6A N2A Fe1 114.0(3) . .
C7A N2A Fe1 127.8(4) . .
C22A N3A C19A 118.0(5) . .
C22A N3A Fe2 114.7(4) . .
C19A N3A Fe2 125.9(4) . .
C27A N4A C23A 118.8(5) . .
C27A N4A Fe2 126.7(4) . .
C23A N4A Fe2 114.0(4) . .
C5B N1B C1B 119.9(5) . .
C5B N1B Fe1 124.4(4) . .
C1B N1B Fe1 115.6(3) . .
C6B N2B C7B 118.7(4) . .
C6B N2B Fe1 113.4(3) . .
C7B N2B Fe1 126.0(3) . .
C22B N3B C19B 116.1(4) . .
C22B N3B Fe2 113.4(4) . .
C19B N3B Fe2 127.5(3) . .
C27B N4B C23B 117.2(5) . .
C27B N4B Fe2 128.4(4) . .
C23B N4B Fe2 114.3(3) . .
C5C N1C C1C 118.2(5) . .
C5C N1C Fe1 127.1(4) . .
C1C N1C Fe1 114.1(3) . .
C6C N2C C7C 115.7(4) . .
C6C N2C Fe1 115.0(4) . .
C7C N2C Fe1 127.2(3) . .
C22C N3C C19C 118.4(4) . .
C22C N3C Fe2 114.3(4) . .
C19C N3C Fe2 125.2(3) . .
C27C N4C C23C 115.9(5) . .
C27C N4C Fe2 129.2(4) . .
C23C N4C Fe2 113.7(3) . .
N1A C1A C2A 120.4(5) . .
N1A C1A C6A 112.8(5) . .
C2A C1A C6A 126.8(5) . .
C3A C2A C1A 121.5(6) . .
C3A C2A H2A 119.2 . .
C1A C2A H2A 119.2 . .
C2A C3A C4A 117.6(6) . .
C2A C3A H3A 121.2 . .
C4A C3A H3A 121.2 . .
C3A C4A C5A 121.2(6) . .
C3A C4A H4A 119.4 . .
C5A C4A H4A 119.4 . .
N1A C5A C4A 121.1(5) . .
N1A C5A H5A 119.4 . .
C4A C5A H5A 119.4 . .
N2A C6A C1A 117.4(5) . .
N2A C6A H6A 121.3 . .
C1A C6A H6A 121.3 . .
C12A C7A C8A 120.0(5) . .
C12A C7A N2A 119.2(5) . .
C8A C7A N2A 120.7(5) . .
C7A C8A C9A 120.5(5) . .
C7A C8A H8A 119.8 . .
C9A C8A H8A 119.8 . .
C8A C9A C10A 120.1(5) . .
C8A C9A C13A 119.8(5) . .
C10A C9A C13A 120.0(5) . .
C9A C10A C11A 116.9(5) . .
C9A C10A C14A 127.6(5) . .
C11A C10A C14A 115.5(5) . .
C12A C11A C10A 121.6(5) . .
C12A C11A H11A 119.2 . .
C10A C11A H11A 119.2 . .
C11A C12A C7A 120.9(5) . .
C11A C12A H12A 119.6 . .
C7A C12A H12A 119.6 . .
O13A C13A C9A 108.4(4) . .
O13A C13A C17A 112.0(4) . .
C9A C13A C17A 110.9(4) . .
O13A C13A H13A 108.5 . .
C9A C13A H13A 108.5 . .
C17A C13A H13A 108.5 . .
C15A C14A C10A 121.0(6) . .
C15A C14A H14A 107.1 . .
C10A C14A H14A 107.1 . .
C15A C14A H14B 107.1 . .
C10A C14A H14B 107.1 . .
H14A C14A H14B 106.8 . .
C14A C15A C16A 114.9(6) . .
C14A C15A H15A 108.6 . .
C16A C15A H15A 108.6 . .
C14A C15A H15B 108.6 . .
C16A C15A H15B 108.6 . .
H15A C15A H15B 107.5 . .
C21A C16A C17A 118.1(5) . .
C21A C16A C15A 122.3(5) . .
C17A C16A C15A 119.5(5) . .
C18A C17A C16A 121.8(5) . .
C18A C17A C13A 120.9(5) . .
C16A C17A C13A 117.3(5) . .
C17A C18A C19A 121.1(5) . .
C17A C18A H18A 119.5 . .
C19A C18A H18A 119.5 . .
C18A C19A C20A 118.6(5) . .
C18A C19A N3A 122.1(5) . .
C20A C19A N3A 119.3(5) . .
C21A C20A C19A 118.9(5) . .
C21A C20A H20A 120.5 . .
C19A C20A H20A 120.5 . .
C16A C21A C20A 121.4(5) . .
C16A C21A H21A 119.3 . .
C20A C21A H21A 119.3 . .
N3A C22A C23A 116.4(5) . .
N3A C22A H22A 121.8 . .
C23A C22A H22A 121.8 . .
N4A C23A C24A 121.3(6) . .
N4A C23A C22A 113.5(5) . .
C24A C23A C22A 125.1(6) . .
C25A C24A C23A 117.9(7) . .
C25A C24A H24A 121.0 . .
C23A C24A H24A 121.0 . .
C26A C25A C24A 121.0(7) . .
C26A C25A H25A 119.5 . .
C24A C25A H25A 119.5 . .
C25A C26A C27A 118.7(6) . .
C25A C26A H26A 120.7 . .
C27A C26A H26A 120.7 . .
N4A C27A C26A 122.1(7) . .
N4A C27A H27A 118.9 . .
C26A C27A H27A 118.9 . .
N1B C1B C2B 123.7(5) . .
N1B C1B C6B 112.0(5) . .
C2B C1B C6B 124.2(5) . .
C1B C2B C3B 117.7(5) . .
C1B C2B H2B 121.2 . .
C3B C2B H2B 121.2 . .
C4B C3B C2B 120.1(5) . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 119.3(5) . .
C3B C4B H4B 120.4 . .
C5B C4B H4B 120.4 . .
N1B C5B C4B 119.3(5) . .
N1B C5B H5B 120.3 . .
C4B C5B H5B 120.3 . .
N2B C6B C1B 118.0(5) . .
N2B C6B H6B 121.0 . .
C1B C6B H6B 121.0 . .
C8B C7B C12B 120.4(5) . .
C8B C7B N2B 119.7(5) . .
C12B C7B N2B 119.8(4) . .
C9B C8B C7B 120.2(5) . .
C9B C8B H8B 119.9 . .
C7B C8B H8B 119.9 . .
C8B C9B C10B 119.7(5) . .
C8B C9B C13B 121.1(5) . .
C10B C9B C13B 119.2(5) . .
C11B C10B C9B 118.4(5) . .
C11B C10B C14B 122.5(5) . .
C9B C10B C14B 119.1(5) . .
C10B C11B C12B 122.5(5) . .
C10B C11B H11B 118.8 . .
C12B C11B H11B 118.8 . .
C11B C12B C7B 118.8(5) . .
C11B C12B H12B 120.6 . .
C7B C12B H12B 120.6 . .
O13B C13B C9B 110.7(4) . .
O13B C13B C17B 109.6(4) . .
C9B C13B C17B 108.8(4) . .
O13B C13B H13B 109.3 . .
C9B C13B H13B 109.3 . .
C17B C13B H13B 109.3 . .
C15B C14B C10B 115.8(5) . .
C15B C14B H14C 108.3 . .
C10B C14B H14C 108.3 . .
C15B C14B H14D 108.3 . .
C10B C14B H14D 108.3 . .
H14C C14B H14D 107.4 . .
C14B C15B C16B 121.9(5) . .
C14B C15B H15C 106.8 . .
C16B C15B H15C 106.8 . .
C14B C15B H15D 106.8 . .
C16B C15B H15D 106.8 . .
H15C C15B H15D 106.7 . .
C21B C16B C17B 116.8(5) . .
C21B C16B C15B 115.7(5) . .
C17B C16B C15B 127.4(5) . .
C18B C17B C16B 119.8(5) . .
C18B C17B C13B 120.0(5) . .
C16B C17B C13B 120.2(4) . .
C19B C18B C17B 121.3(5) . .
C19B C18B H18B 119.4 . .
C17B C18B H18B 119.4 . .
C20B C19B C18B 120.1(5) . .
C20B C19B N3B 120.6(4) . .
C18B C19B N3B 119.3(5) . .
C19B C20B C21B 119.1(5) . .
C19B C20B H20B 120.5 . .
C21B C20B H20B 120.5 . .
C20B C21B C16B 122.6(5) . .
C20B C21B H21B 118.7 . .
C16B C21B H21B 118.7 . .
N3B C22B C23B 118.2(5) . .
N3B C22B H22B 120.9 . .
C23B C22B H22B 120.9 . .
N4B C23B C24B 122.6(5) . .
N4B C23B C22B 112.6(5) . .
C24B C23B C22B 124.5(6) . .
C25B C24B C23B 120.0(6) . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C24B C25B C26B 118.1(6) . .
C24B C25B H25B 120.9 . .
C26B C25B H25B 120.9 . .
C27B C26B C25B 118.9(6) . .
C27B C26B H26B 120.6 . .
C25B C26B H26B 120.6 . .
N4B C27B C26B 122.9(6) . .
N4B C27B H27B 118.5 . .
C26B C27B H27B 118.5 . .
N1C C1C C2C 121.8(5) . .
N1C C1C C6C 112.1(4) . .
C2C C1C C6C 126.1(5) . .
C3C C2C C1C 119.2(5) . .
C3C C2C H2C 120.4 . .
C1C C2C H2C 120.4 . .
C2C C3C C4C 121.1(5) . .
C2C C3C H3C 119.5 . .
C4C C3C H3C 119.5 . .
C3C C4C C5C 117.2(5) . .
C3C C4C H4C 121.4 . .
C5C C4C H4C 121.4 . .
N1C C5C C4C 122.4(5) . .
N1C C5C H5C 118.8 . .
C4C C5C H5C 118.8 . .
N2C C6C C1C 117.3(4) . .
N2C C6C H6C 121.4 . .
C1C C6C H6C 121.4 . .
C8C C7C C12C 121.5(5) . .
C8C C7C N2C 119.1(4) . .
C12C C7C N2C 119.4(4) . .
C7C C8C C9C 118.8(5) . .
C7C C8C H8C 120.6 . .
C9C C8C H8C 120.6 . .
C10C C9C C8C 120.5(5) . .
C10C C9C C13C 122.1(5) . .
C8C C9C C13C 117.4(5) . .
C11C C10C C9C 117.5(5) . .
C11C C10C C14C 117.1(5) . .
C9C C10C C14C 125.4(5) . .
C10C C11C C12C 123.9(5) . .
C10C C11C H11C 118.1 . .
C12C C11C H11C 118.1 . .
C11C C12C C7C 117.9(5) . .
C11C C12C H12C 121.1 . .
C7C C12C H12C 121.1 . .
O13C C13C C17C 111.1(4) . .
O13C C13C C9C 110.1(4) . .
C17C C13C C9C 107.6(4) . .
O13C C13C H13C 109.3 . .
C17C C13C H13C 109.3 . .
C9C C13C H13C 109.3 . .
C15C C14C C10C 120.2(5) . .
C15C C14C H14E 107.3 . .
C10C C14C H14E 107.3 . .
C15C C14C H14F 107.3 . .
C10C C14C H14F 107.3 . .
H14E C14C H14F 106.9 . .
C14C C15C C16C 112.3(4) . .
C14C C15C H15E 109.2 . .
C16C C15C H15E 109.2 . .
C14C C15C H15F 109.2 . .
C16C C15C H15F 109.2 . .
H15E C15C H15F 107.9 . .
C21C C16C C17C 117.6(5) . .
C21C C16C C15C 124.9(5) . .
C17C C16C C15C 117.5(5) . .
C18C C17C C16C 120.0(5) . .
C18C C17C C13C 120.8(5) . .
C16C C17C C13C 118.8(5) . .
C17C C18C C19C 120.4(5) . .
C17C C18C H18C 119.8 . .
C19C C18C H18C 119.8 . .
C20C C19C C18C 120.5(5) . .
C20C C19C N3C 118.3(5) . .
C18C C19C N3C 121.2(5) . .
C19C C20C C21C 118.4(5) . .
C19C C20C H20C 120.8 . .
C21C C20C H20C 120.8 . .
C16C C21C C20C 123.1(5) . .
C16C C21C H21C 118.5 . .
C20C C21C H21C 118.5 . .
N3C C22C C23C 117.1(5) . .
N3C C22C H22C 121.4 . .
C23C C22C H22C 121.4 . .
N4C C23C C24C 124.7(5) . .
N4C C23C C22C 112.4(4) . .
C24C C23C C22C 122.9(5) . .
C23C C24C C25C 117.5(5) . .
C23C C24C H24C 121.3 . .
C25C C24C H24C 121.3 . .
C26C C25C C24C 118.7(6) . .
C26C C25C H25C 120.6 . .
C24C C25C H25C 120.6 . .
C27C C26C C25C 119.6(5) . .
C27C C26C H26C 120.2 . .
C25C C26C H26C 120.2 . .
N4C C27C C26C 123.5(5) . .
N4C C27C H27C 118.3 . .
C26C C27C H27C 118.3 . .
C13A O13A H13D 109.5 . .
C13B O13B H13E 109.5 . .
C13C O13C H13F 109.5 . .
N4B Fe2 N4A 97.63(19) . .
N4B Fe2 N3A 85.06(18) . .
N4A Fe2 N3A 80.94(19) . .
N4B Fe2 N4C 95.07(17) . .
N4A Fe2 N4C 96.87(19) . .
N3A Fe2 N4C 177.81(19) . .
N4B Fe2 N3B 81.32(18) . .
N4A Fe2 N3B 178.66(19) . .
N3A Fe2 N3B 98.12(18) . .
N4C Fe2 N3B 84.06(18) . .
N4B Fe2 N3C 176.17(17) . .
N4A Fe2 N3C 81.60(18) . .
N3A Fe2 N3C 98.49(18) . .
N4C Fe2 N3C 81.32(17) . .
N3B Fe2 N3C 99.50(18) . .
N2D Fe3 N1F 84.36(19) . .
N2D Fe3 N1D 80.5(2) . .
N1F Fe3 N1D 93.1(2) . .
N2D Fe3 N1E 178.2(2) . .
N1F Fe3 N1E 96.1(2) . .
N1D Fe3 N1E 97.74(19) . .
N2D Fe3 N2E 97.92(18) . .
N1F Fe3 N2E 177.5(2) . .
N1D Fe3 N2E 86.29(18) . .
N1E Fe3 N2E 81.64(19) . .
N2D Fe3 N2F 98.75(19) . .
N1F Fe3 N2F 81.3(2) . .
N1D Fe3 N2F 174.4(2) . .
N1E Fe3 N2F 83.07(18) . .
N2E Fe3 N2F 99.4(2) . .
C5D N1D C1D 118.4(5) . .
C5D N1D Fe3 127.2(4) . .
C1D N1D Fe3 114.5(4) . .
C6D N2D C7D 114.8(4) . .
C6D N2D Fe3 116.3(4) . .
C7D N2D Fe3 127.4(3) . .
C1E N1E C5E 116.9(5) . .
C1E N1E Fe3 114.1(4) . .
C5E N1E Fe3 127.8(4) . .
C6E N2E C7E 116.3(5) . .
C6E N2E Fe3 113.1(4) . .
C7E N2E Fe3 129.1(3) . .
C5F N1F C1F 115.8(6) . .
C5F N1F Fe3 128.2(5) . .
C1F N1F Fe3 115.3(5) . .
C6F N2F C7F 119.6(5) . .
C6F N2F Fe3 110.4(5) . .
C7F N2F Fe3 126.9(4) . .
C2D C1D N1D 122.2(6) . .
C2D C1D C6D 124.4(5) . .
N1D C1D C6D 113.0(5) . .
C1D C2D C3D 119.4(6) . .
C1D C2D H2D 120.3 . .
C3D C2D H2D 120.3 . .
C4D C3D C2D 119.2(6) . .
C4D C3D H3D 120.4 . .
C2D C3D H3D 120.4 . .
C3D C4D C5D 120.5(6) . .
C3D C4D H4D 119.8 . .
C5D C4D H4D 119.8 . .
N1D C5D C4D 120.3(6) . .
N1D C5D H5D 119.9 . .
C4D C5D H5D 119.9 . .
N2D C6D C1D 115.7(5) . .
N2D C6D H6D 122.2 . .
C1D C6D H6D 122.2 . .
C12D C7D C8D 121.6(5) . .
C12D C7D N2D 119.5(5) . .
C8D C7D N2D 118.7(5) . .
C7D C8D C9D 120.5(5) . .
C7D C8D H8D 119.8 . .
C9D C8D H8D 119.8 . .
C10D C9D C8D 118.9(5) . .
C10D C9D C13D 120.0(5) . .
C8D C9D C13D 121.0(5) . .
C11D C10D C9D 119.1(5) . .
C11D C10D C14D 117.7(5) . .
C9D C10D C14D 123.2(5) . .
C10D C11D C12D 121.5(5) . .
C10D C11D H11D 119.3 . .
C12D C11D H11D 119.3 . .
C7D C12D C11D 118.3(5) . .
C7D C12D H12D 120.8 . .
C11D C12D H12D 120.8 . .
O13D C13D C9D 111.1(4) . .
O13D C13D C9D 111.1(4) . 3_565
C9D C13D C9D 107.1(6) . 3_565
O13D C13D H13J 109.2 . .
C9D C13D H13J 109.2 . .
C9D C13D H13J 109.2 3_565 .
C14D C14D C10D 122.5(3) 3_565 .
C14D C14D H14G 106.7 3_565 .
C10D C14D H14G 106.7 . .
C14D C14D H14H 106.7 3_565 .
C10D C14D H14H 106.7 . .
H14G C14D H14H 106.6 . .
N1E C1E C2E 123.9(6) . .
N1E C1E C6E 112.7(5) . .
C2E C1E C6E 123.5(6) . .
C3E C2E C1E 118.8(6) . .
C3E C2E H2E 120.6 . .
C1E C2E H2E 120.6 . .
C2E C3E C4E 118.8(6) . .
C2E C3E H3E 120.6 . .
C4E C3E H3E 120.6 . .
C5E C4E C3E 118.2(6) . .
C5E C4E H4E 120.9 . .
C3E C4E H4E 120.9 . .
N1E C5E C4E 123.2(6) . .
N1E C5E H5E 118.4 . .
C4E C5E H5E 118.4 . .
N2E C6E C1E 117.4(5) . .
N2E C6E H6E 121.3 . .
C1E C6E H6E 121.3 . .
C12E C7E C8E 119.2(5) . .
C12E C7E N2E 119.6(5) . .
C8E C7E N2E 121.2(5) . .
C9E C8E C7E 120.2(5) . .
C9E C8E H8E 119.9 . .
C7E C8E H8E 119.9 . .
C8E C9E C10E 120.6(5) . .
C8E C9E C13E 119.8(5) . .
C10E C9E C13E 119.6(5) . .
C11E C10E C9E 118.9(5) . .
C11E C10E C14E 119.2(5) . .
C9E C10E C14E 121.9(6) . .
C12E C11E C10E 121.3(5) . .
C12E C11E H11E 119.3 . .
C10E C11E H11E 119.3 . .
C11E C12E C7E 119.8(5) . .
C11E C12E H12E 120.1 . .
C7E C12E H12E 120.1 . .
O13E C13E C9E 111.1(4) . .
O13E C13E C9E 111.1(4) . 3_565
C9E C13E C9E 107.0(6) . 3_565
O13E C13E H13K 109.2 . .
C9E C13E H13K 109.2 . .
C9E C13E H13K 109.2 3_565 .
C14E C14E C10E 122.1(3) 3_565 .
C14E C14E H14I 106.8 3_565 .
C10E C14E H14I 106.8 . .
C14E C14E H14J 106.8 3_565 .
C10E C14E H14J 106.8 . .
H14I C14E H14J 106.6 . .
N1F C1F C2F 122.6(8) . .
N1F C1F C6F 111.2(6) . .
C2F C1F C6F 125.9(7) . .
C3F C2F C1F 119.2(8) . .
C3F C2F H2F 120.4 . .
C1F C2F H2F 120.4 . .
C2F C3F C4F 120.2(7) . .
C2F C3F H3F 119.9 . .
C4F C3F H3F 119.9 . .
C3F C4F C5F 116.3(9) . .
C3F C4F H4F 121.8 . .
C5F C4F H4F 121.8 . .
N1F C5F C4F 125.8(8) . .
N1F C5F H5F 117.1 . .
C4F C5F H5F 117.1 . .
N2F C6F C1F 120.8(6) . .
N2F C6F H6F 119.6 . .
C1F C6F H6F 119.6 . .
C12F C7F N2F 119.9(6) . .
C12F C7F C8F 120.3(6) . .
N2F C7F C8F 119.8(5) . .
C9F C8F C7F 118.3(6) . .
C9F C8F H8F 120.8 . .
C7F C8F H8F 120.8 . .
C10F C9F C8F 121.4(7) . .
C10F C9F C13F 119.9(7) . .
C8F C9F C13F 118.5(6) . .
C9F C10F C11F 118.0(7) . .
C9F C10F C14F 121.5(7) . .
C11F C10F C14F 120.4(6) . .
C12F C11F C10F 122.7(6) . .
C12F C11F H11F 118.6 . .
C10F C11F H11F 118.6 . .
C11F C12F C7F 119.2(7) . .
C11F C12F H12F 120.4 . .
C7F C12F H12F 120.4 . .
O13F C13F C9F 109.6(5) . 3_565
O13F C13F C9F 109.6(5) . .
C9F C13F C9F 106.1(6) 3_565 .
O13F C13F H13L 110.5 . .
C9F C13F H13L 110.5 3_565 .
C9F C13F H13L 110.5 . .
C14F C14F C10F 121.0(3) 3_565 .
C14F C14F H14K 107.1 3_565 .
C10F C14F H14K 107.1 . .
C14F C14F H14L 107.1 3_565 .
C10F C14F H14L 107.1 . .
H14K C14F H14L 106.8 . .
C13D O13D H13G 109.5 . .
C13E O13E H13H 109.5 . .
C13F O13F H13I 109.5 . .
N1I Fe4 N1H 95.02(18) . .
N1I Fe4 N2I 81.71(18) . .
N1H Fe4 N2I 176.69(18) . .
N1I Fe4 N2G 174.82(18) . .
N1H Fe4 N2G 83.32(16) . .
N2I Fe4 N2G 99.98(17) . .
N1I Fe4 N2H 84.89(17) . .
N1H Fe4 N2H 81.54(18) . .
N2I Fe4 N2H 97.63(17) . .
N2G Fe4 N2H 99.68(18) . .
N1I Fe4 N1G 94.90(18) . .
N1H Fe4 N1G 97.52(17) . .
N2I Fe4 N1G 83.29(16) . .
N2G Fe4 N1G 80.49(18) . .
N2H Fe4 N1G 179.01(18) . .
C1G N1G C5G 119.5(4) . .
C1G N1G Fe4 114.2(3) . .
C5G N1G Fe4 125.6(4) . .
C6G N2G C7G 118.2(4) . .
C6G N2G Fe4 113.6(4) . .
C7G N2G Fe4 127.1(3) . .
C5H N1H C1H 117.4(5) . .
C5H N1H Fe4 127.9(4) . .
C1H N1H Fe4 114.4(4) . .
C6H N2H C7H 116.5(4) . .
C6H N2H Fe4 113.1(4) . .
C7H N2H Fe4 128.9(3) . .
C5I N1I C1I 117.7(4) . .
C5I N1I Fe4 127.4(4) . .
C1I N1I Fe4 114.8(3) . .
C6I N2I C7I 118.8(4) . .
C6I N2I Fe4 113.1(4) . .
C7I N2I Fe4 126.2(3) . .
N1G C1G C2G 123.6(5) . .
N1G C1G C6G 113.3(4) . .
C2G C1G C6G 122.8(5) . .
C1G C2G C3G 117.4(5) . .
C1G C2G H2G 121.3 . .
C3G C2G H2G 121.3 . .
C4G C3G C2G 119.3(5) . .
C4G C3G H3G 120.4 . .
C2G C3G H3G 120.4 . .
C5G C4G C3G 119.7(6) . .
C5G C4G H4G 120.1 . .
C3G C4G H4G 120.1 . .
N1G C5G C4G 120.3(5) . .
N1G C5G H5G 119.9 . .
C4G C5G H5G 119.9 . .
N2G C6G C1G 117.4(5) . .
N2G C6G H6G 121.3 . .
C1G C6G H6G 121.3 . .
C8G C7G C12G 118.3(5) . .
C8G C7G N2G 122.2(4) . .
C12G C7G N2G 119.4(5) . .
C9G C8G C7G 121.4(5) . .
C9G C8G H8G 119.3 . .
C7G C8G H8G 119.3 . .
C8G C9G C10G 120.5(5) . .
C8G C9G C13G 118.8(6) . .
C10G C9G C13G 120.6(5) . .
C11G C10G C9G 117.1(5) . .
C11G C10G C14G 120.8(5) . .
C9G C10G C14G 122.1(5) . .
C12G C11G C10G 122.5(6) . .
C12G C11G H11G 118.7 . .
C10G C11G H11G 118.7 . .
C11G C12G C7G 120.0(5) . .
C11G C12G H12G 120.0 . .
C7G C12G H12G 120.0 . .
O13G C13G C9G 113.4(4) . .
O13G C13G C9G 113.4(4) . 3_565
C9G C13G C9G 108.0(6) . 3_565
O13G C13G H13P 107.3 . .
C9G C13G H13P 107.3 . .
C9G C13G H13P 107.3 3_565 .
C14G C14G C10G 122.1(3) 3_565 .
C14G C14G H14M 106.8 3_565 .
C10G C14G H14M 106.8 . .
C14G C14G H14N 106.8 3_565 .
C10G C14G H14N 106.8 . .
H14M C14G H14N 106.6 . .
N1H C1H C2H 122.9(5) . .
N1H C1H C6H 112.7(5) . .
C2H C1H C6H 124.3(5) . .
C1H C2H C3H 119.4(5) . .
C1H C2H H2H 120.3 . .
C3H C2H H2H 120.3 . .
C2H C3H C4H 117.9(5) . .
C2H C3H H3H 121.1 . .
C4H C3H H3H 121.1 . .
C5H C4H C3H 118.9(6) . .
C5H C4H H4H 120.5 . .
C3H C4H H4H 120.5 . .
N1H C5H C4H 123.4(5) . .
N1H C5H H5H 118.3 . .
C4H C5H H5H 118.3 . .
N2H C6H C1H 117.8(5) . .
N2H C6H H6H 121.1 . .
C1H C6H H6H 121.1 . .
C12H C7H C8H 122.1(5) . .
C12H C7H N2H 117.9(5) . .
C8H C7H N2H 120.0(4) . .
C9H C8H C7H 120.0(5) . .
C9H C8H H8H 120.0 . .
C7H C8H H8H 120.0 . .
C8H C9H C10H 121.1(5) . .
C8H C9H C13H 122.3(5) . .
C10H C9H C13H 116.5(5) . .
C11H C10H C9H 116.6(5) . .
C11H C10H C14H 118.7(5) . .
C9H C10H C14H 124.7(6) . .
C10H C11H C12H 123.1(5) . .
C10H C11H H11H 118.5 . .
C12H C11H H11H 118.5 . .
C7H C12H C11H 117.1(5) . .
C7H C12H H12H 121.5 . .
C11H C12H H12H 121.5 . .
O13H C13H C9H 109.0(4) . .
O13H C13H C9H 109.0(4) . 3_565
C9H C13H C9H 109.8(6) . 3_565
O13H C13H H13Q 109.7 . .
C9H C13H H13Q 109.7 . .
C9H C13H H13Q 109.7 3_565 .
C14H C14H C10H 123.1(3) 3_565 .
C14H C14H H14O 106.6 3_565 .
C10H C14H H14O 106.6 . .
C14H C14H H14P 106.6 3_565 .
C10H C14H H14P 106.6 . .
H14O C14H H14P 106.5 . .
N1I C1I C2I 122.3(5) . .
N1I C1I C6I 113.3(4) . .
C2I C1I C6I 124.3(5) . .
C3I C2I C1I 118.6(5) . .
C3I C2I H2I 120.7 . .
C1I C2I H2I 120.7 . .
C2I C3I C4I 120.7(5) . .
C2I C3I H3I 119.6 . .
C4I C3I H3I 119.6 . .
C5I C4I C3I 117.8(5) . .
C5I C4I H4I 121.1 . .
C3I C4I H4I 121.1 . .
N1I C5I C4I 122.7(5) . .
N1I C5I H5I 118.7 . .
C4I C5I H5I 118.7 . .
N2I C6I C1I 116.9(5) . .
N2I C6I H6I 121.6 . .
C1I C6I H6I 121.6 . .
C12I C7I C8I 120.4(5) . .
C12I C7I N2I 119.8(4) . .
C8I C7I N2I 119.7(4) . .
C9I C8I C7I 120.4(5) . .
C9I C8I H8I 119.8 . .
C7I C8I H8I 119.8 . .
C8I C9I C10I 120.4(5) . .
C8I C9I C13I 120.2(5) . .
C10I C9I C13I 119.3(5) . .
C11I C10I C9I 117.8(5) . .
C11I C10I C14I 120.6(4) . .
C9I C10I C14I 121.4(5) . .
C12I C11I C10I 122.7(5) . .
C12I C11I H11I 118.6 . .
C10I C11I H11I 118.6 . .
C11I C12I C7I 118.2(5) . .
C11I C12I H12I 120.9 . .
C7I C12I H12I 120.9 . .
O13I C13I C9I 110.7(4) . .
O13I C13I C9I 110.7(4) . 3_565
C9I C13I C9I 108.3(6) . 3_565
O13I C13I H13R 109.0 . .
C9I C13I H13R 109.0 . .
C9I C13I H13R 109.0 3_565 .
C14I C14I C10I 122.0(2) 3_565 .
C14I C14I H14Q 106.8 3_565 .
C10I C14I H14Q 106.8 . .
C14I C14I H14R 106.8 3_565 .
C10I C14I H14R 106.8 . .
H14Q C14I H14R 106.7 . .
C13G O13G H13M 109.5 . .
C13H O13H H13N 109.5 . .
C13I O13I H13O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O2 1.413(4) .
Cl1 O3 1.434(4) .
Cl1 O1 1.436(4) .
Cl1 O4 1.448(4) .
Cl2 O6 1.384(5) .
Cl2 O8 1.396(4) .
Cl2 O5 1.423(4) .
Cl2 O7 1.485(6) .
Cl3 O9 1.408(4) .
Cl3 O10 1.411(4) .
Cl3 O12 1.416(4) .
Cl3 O11 1.506(4) .
Cl4 O13 1.429(5) .
Cl4 O15 1.431(5) .
Cl4 O14 1.435(3) .
Cl4 O14 1.435(3) 3
Cl5 O19 1.422(4) 3
Cl5 O19 1.422(4) .
Cl5 O18 1.425(5) .
Cl5 O17 1.427(5) .
Cl6 O22 1.427(4) 2_665
Cl6 O22 1.427(4) .
Cl6 O21 1.436(3) .
Cl6 O21 1.436(3) 2_665
Cl7 O25 1.424(6) .
Cl7 O28 1.426(6) .
Cl7 O26 1.447(6) .
Cl7 O27 1.449(6) .
Cl7D O28D 1.419(7) .
Cl7D O26D 1.427(7) .
Cl7D O25D 1.434(7) .
Cl7D O27D 1.443(7) .
Cl8 O31 1.415(4) .
Cl8 O32 1.418(5) .
Cl8 O30 1.432(4) .
Cl8 O29 1.436(4) .
Cl9 O33 1.368(5) .
Cl9 O35 1.421(6) .
Cl9 O34 1.443(6) .
Cl9 O36 1.503(6) .
Fe1 N1B 1.955(4) .
Fe1 N1A 1.966(4) .
Fe1 N2A 1.972(4) .
Fe1 N2C 1.981(4) .
Fe1 N1C 1.984(4) .
Fe1 N2B 1.984(4) .
N1A C1A 1.355(7) .
N1A C5A 1.357(7) .
N2A C6A 1.291(7) .
N2A C7A 1.448(7) .
N3A C22A 1.294(7) .
N3A C19A 1.450(6) .
N3A Fe2 1.969(4) .
N4A C27A 1.329(7) .
N4A C23A 1.353(8) .
N4A Fe2 1.961(5) .
N1B C5B 1.340(7) .
N1B C1B 1.349(7) .
N2B C6B 1.299(6) .
N2B C7B 1.433(6) .
N3B C22B 1.286(6) .
N3B C19B 1.442(7) .
N3B Fe2 1.992(4) .
N4B C27B 1.322(7) .
N4B C23B 1.369(7) .
N4B Fe2 1.961(4) .
N1C C5C 1.335(6) .
N1C C1C 1.356(6) .
N2C C6C 1.275(6) .
N2C C7C 1.445(6) .
N3C C22C 1.276(6) .
N3C C19C 1.433(7) .
N3C Fe2 1.993(4) .
N4C C27C 1.320(7) .
N4C C23C 1.367(6) .
N4C Fe2 1.969(4) .
C1A C2A 1.386(8) .
C1A C6A 1.430(7) .
C2A C3A 1.352(8) .
C2A H2A 0.9500 .
C3A C4A 1.361(8) .
C3A H3A 0.9500 .
C4A C5A 1.372(8) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A C12A 1.374(7) .
C7A C8A 1.387(7) .
C8A C9A 1.391(7) .
C8A H8A 0.9500 .
C9A C10A 1.410(8) .
C9A C13A 1.514(7) .
C10A C11A 1.434(8) .
C10A C14A 1.512(8) .
C11A C12A 1.344(8) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A O13A 1.433(6) .
C13A C17A 1.522(8) .
C13A H13A 1.0000 .
C14A C15A 1.495(8) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.547(8) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A C21A 1.373(8) .
C16A C17A 1.396(8) .
C17A C18A 1.324(8) .
C18A C19A 1.386(7) .
C18A H18A 0.9500 .
C19A C20A 1.413(8) .
C20A C21A 1.375(8) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C23A 1.430(8) .
C22A H22A 0.9500 .
C23A C24A 1.410(9) .
C24A C25A 1.363(9) .
C24A H24A 0.9500 .
C25A C26A 1.354(10) .
C25A H25A 0.9500 .
C26A C27A 1.395(9) .
C26A H26A 0.9500 .
C27A H27A 0.9500 .
C1B C2B 1.370(7) .
C1B C6B 1.435(7) .
C2B C3B 1.404(8) .
C2B H2B 0.9500 .
C3B C4B 1.363(8) .
C3B H3B 0.9500 .
C4B C5B 1.450(8) .
C4B H4B 0.9500 .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C8B 1.397(7) .
C7B C12B 1.400(7) .
C8B C9B 1.396(7) .
C8B H8B 0.9500 .
C9B C10B 1.430(8) .
C9B C13B 1.494(7) .
C10B C11B 1.383(8) .
C10B C14B 1.509(8) .
C11B C12B 1.390(7) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B O13B 1.414(6) .
C13B C17B 1.556(7) .
C13B H13B 1.0000 .
C14B C15B 1.490(8) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.512(8) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C21B 1.385(8) .
C16B C17B 1.411(7) .
C17B C18B 1.379(7) .
C18B C19B 1.373(7) .
C18B H18B 0.9500 .
C19B C20B 1.363(7) .
C20B C21B 1.383(8) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C23B 1.437(7) .
C22B H22B 0.9500 .
C23B C24B 1.385(8) .
C24B C25B 1.330(8) .
C24B H24B 0.9500 .
C25B C26B 1.428(10) .
C25B H25B 0.9500 .
C26B C27B 1.379(9) .
C26B H26B 0.9500 .
C27B H27B 0.9500 .
C1C C2C 1.375(7) .
C1C C6C 1.453(7) .
C2C C3C 1.345(7) .
C2C H2C 0.9500 .
C3C C4C 1.377(8) .
C3C H3C 0.9500 .
C4C C5C 1.400(7) .
C4C H4C 0.9500 .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C C8C 1.382(7) .
C7C C12C 1.388(7) .
C8C C9C 1.425(7) .
C8C H8C 0.9500 .
C9C C10C 1.401(8) .
C9C C13C 1.531(7) .
C10C C11C 1.376(7) .
C10C C14C 1.530(7) .
C11C C12C 1.383(7) .
C11C H11C 0.9500 .
C12C H12C 0.9500 .
C13C O13C 1.440(6) .
C13C C17C 1.486(7) .
C13C H13C 1.0000 .
C14C C15C 1.508(8) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C15C C16C 1.522(8) .
C15C H15E 0.9900 .
C15C H15F 0.9900 .
C16C C21C 1.374(8) .
C16C C17C 1.417(8) .
C17C C18C 1.379(8) .
C18C C19C 1.391(7) .
C18C H18C 0.9500 .
C19C C20C 1.378(7) .
C20C C21C 1.387(8) .
C20C H20C 0.9500 .
C21C H21C 0.9500 .
C22C C23C 1.470(7) .
C22C H22C 0.9500 .
C23C C24C 1.369(7) .
C24C C25C 1.384(7) .
C24C H24C 0.9500 .
C25C C26C 1.376(8) .
C25C H25C 0.9500 .
C26C C27C 1.376(8) .
C26C H26C 0.9500 .
C27C H27C 0.9500 .
O13A H13D 0.8400 .
O13B H13E 0.8400 .
O13C H13F 0.8400 .
Fe3 N2D 1.959(4) .
Fe3 N1F 1.962(5) .
Fe3 N1D 1.965(5) .
Fe3 N1E 1.966(5) .
Fe3 N2E 1.982(4) .
Fe3 N2F 2.003(5) .
N1D C5D 1.361(7) .
N1D C1D 1.371(7) .
N2D C6D 1.295(7) .
N2D C7D 1.498(7) .
N1E C1E 1.343(8) .
N1E C5E 1.360(7) .
N2E C6E 1.298(7) .
N2E C7E 1.444(7) .
N1F C5F 1.341(9) .
N1F C1F 1.363(8) .
N2F C6F 1.328(8) .
N2F C7F 1.414(8) .
C1D C2D 1.358(8) .
C1D C6D 1.435(8) .
C2D C3D 1.385(9) .
C2D H2D 0.9500 .
C3D C4D 1.359(9) .
C3D H3D 0.9500 .
C4D C5D 1.394(9) .
C4D H4D 0.9500 .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C12D 1.344(7) .
C7D C8D 1.370(8) .
C8D C9D 1.399(7) .
C8D H8D 0.9500 .
C9D C10D 1.382(7) .
C9D C13D 1.527(7) .
C10D C11D 1.380(8) .
C10D C14D 1.515(7) .
C11D C12D 1.405(8) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
C13D O13D 1.446(8) .
C13D C9D 1.528(7) 3_565
C13D H13J 1.0000 .
C14D C14D 1.456(8) 3_565
C14D H14G 0.9900 .
C14D H14H 0.9900 .
C1E C2E 1.392(9) .
C1E C6E 1.459(9) .
C2E C3E 1.367(9) .
C2E H2E 0.9500 .
C3E C4E 1.420(10) .
C3E H3E 0.9500 .
C4E C5E 1.380(9) .
C4E H4E 0.9500 .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C7E C12E 1.373(7) .
C7E C8E 1.416(8) .
C8E C9E 1.340(7) .
C8E H8E 0.9500 .
C9E C10E 1.391(7) .
C9E C13E 1.531(7) .
C10E C11E 1.380(8) .
C10E C14E 1.533(8) .
C11E C12E 1.361(8) .
C11E H11E 0.9500 .
C12E H12E 0.9500 .
C13E O13E 1.407(9) .
C13E C9E 1.531(7) 3_565
C13E H13K 1.0000 .
C14E C14E 1.445(8) 3_565
C14E H14I 0.9900 .
C14E H14J 0.9900 .
C1F C2F 1.388(9) .
C1F C6F 1.399(10) .
C2F C3F 1.377(13) .
C2F H2F 0.9500 .
C3F C4F 1.386(13) .
C3F H3F 0.9500 .
C4F C5F 1.390(10) .
C4F H4F 0.9500 .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C7F C12F 1.391(8) .
C7F C8F 1.415(9) .
C8F C9F 1.401(9) .
C8F H8F 0.9500 .
C9F C10F 1.371(9) .
C9F C13F 1.557(8) .
C10F C11F 1.407(11) .
C10F C14F 1.557(9) .
C11F C12F 1.348(11) .
C11F H11F 0.9500 .
C12F H12F 0.9500 .
C13F O13F 1.411(10) .
C13F C9F 1.557(8) 3_565
C13F H13L 1.0000 .
C14F C14F 1.447(9) 3_565
C14F H14K 0.9900 .
C14F H14L 0.9900 .
O13D H13G 0.8400 .
O13E H13H 0.8400 .
O13F H13I 0.8400 .
Fe4 N1I 1.940(4) .
Fe4 N1H 1.976(4) .
Fe4 N2I 1.979(4) .
Fe4 N2G 1.979(4) .
Fe4 N2H 1.983(4) .
Fe4 N1G 1.984(4) .
N1G C1G 1.346(6) .
N1G C5G 1.369(7) .
N2G C6G 1.316(6) .
N2G C7G 1.434(7) .
N1H C5H 1.349(7) .
N1H C1H 1.359(7) .
N2H C6H 1.317(7) .
N2H C7H 1.438(7) .
N1I C5I 1.346(7) .
N1I C1I 1.361(6) .
N2I C6I 1.321(7) .
N2I C7I 1.429(6) .
C1G C2G 1.366(7) .
C1G C6G 1.419(7) .
C2G C3G 1.419(8) .
C2G H2G 0.9500 .
C3G C4G 1.396(8) .
C3G H3G 0.9500 .
C4G C5G 1.384(8) .
C4G H4G 0.9500 .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C7G C8G 1.392(7) .
C7G C12G 1.409(7) .
C8G C9G 1.366(7) .
C8G H8G 0.9500 .
C9G C10G 1.414(8) .
C9G C13G 1.505(7) .
C10G C11G 1.399(8) .
C10G C14G 1.499(8) .
C11G C12G 1.351(8) .
C11G H11G 0.9500 .
C12G H12G 0.9500 .
C13G O13G 1.366(9) .
C13G C9G 1.505(7) 3_565
C13G H13P 1.0000 .
C14G C14G 1.442(8) 3_565
C14G H14M 0.9900 .
C14G H14N 0.9900 .
C1H C2H 1.363(7) .
C1H C6H 1.444(8) .
C2H C3H 1.385(8) .
C2H H2H 0.9500 .
C3H C4H 1.418(8) .
C3H H3H 0.9500 .
C4H C5H 1.350(7) .
C4H H4H 0.9500 .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C7H C12H 1.372(7) .
C7H C8H 1.378(7) .
C8H C9H 1.368(7) .
C8H H8H 0.9500 .
C9H C10H 1.424(8) .
C9H C13H 1.504(7) .
C10H C11H 1.381(8) .
C10H C14H 1.488(8) .
C11H C12H 1.412(8) .
C11H H11H 0.9500 .
C12H H12H 0.9500 .
C13H O13H 1.436(9) .
C13H C9H 1.504(7) 3_565
C13H H13Q 1.0000 .
C14H C14H 1.437(8) 3_565
C14H H14O 0.9900 .
C14H H14P 0.9900 .
C1I C2I 1.390(7) .
C1I C6I 1.426(7) .
C2I C3I 1.354(8) .
C2I H2I 0.9500 .
C3I C4I 1.390(8) .
C3I H3I 0.9500 .
C4I C5I 1.387(8) .
C4I H4I 0.9500 .
C5I H5I 0.9500 .
C6I H6I 0.9500 .
C7I C12I 1.390(7) .
C7I C8I 1.392(7) .
C8I C9I 1.365(7) .
C8I H8I 0.9500 .
C9I C10I 1.410(7) .
C9I C13I 1.515(6) .
C10I C11I 1.382(7) .
C10I C14I 1.525(7) .
C11I C12I 1.379(7) .
C11I H11I 0.9500 .
C12I H12I 0.9500 .
C13I O13I 1.397(8) .
C13I C9I 1.515(6) 3_565
C13I H13R 1.0000 .
C14I C14I 1.433(8) 3_565
C14I H14Q 0.9900 .
C14I H14R 0.9900 .
O13G H13M 0.8400 .
O13H H13N 0.8400 .
O13I H13O 0.8400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1B Fe1 N1A C1A -92.8(4) .
N2A Fe1 N1A C1A -9.9(3) .
N2C Fe1 N1A C1A 91.4(4) .
N1C Fe1 N1A C1A 171.0(3) .
N2B Fe1 N1A C1A -130(3) .
N1B Fe1 N1A C5A 96.9(4) .
N2A Fe1 N1A C5A 179.8(4) .
N2C Fe1 N1A C5A -78.9(4) .
N1C Fe1 N1A C5A 0.7(4) .
N2B Fe1 N1A C5A 59(3) .
N1B Fe1 N2A C6A 104.3(4) .
N1A Fe1 N2A C6A 6.7(4) .
N2C Fe1 N2A C6A -75.8(4) .
N1C Fe1 N2A C6A 23(3) .
N2B Fe1 N2A C6A -176.3(4) .
N1B Fe1 N2A C7A -65.9(4) .
N1A Fe1 N2A C7A -163.5(4) .
N2C Fe1 N2A C7A 114.0(4) .
N1C Fe1 N2A C7A -147(3) .
N2B Fe1 N2A C7A 13.5(4) .
N1A Fe1 N1B C5B 3.3(4) .
N2A Fe1 N1B C5B -76.8(4) .
N2C Fe1 N1B C5B 104(2) .
N1C Fe1 N1B C5B 100.1(4) .
N2B Fe1 N1B C5B -178.8(4) .
N1A Fe1 N1B C1B 179.9(4) .
N2A Fe1 N1B C1B 99.8(4) .
N2C Fe1 N1B C1B -79(2) .
N1C Fe1 N1B C1B -83.4(4) .
N2B Fe1 N1B C1B -2.2(3) .
N1B Fe1 N2B C6B -0.8(3) .
N1A Fe1 N2B C6B 37(3) .
N2A Fe1 N2B C6B -83.0(4) .
N2C Fe1 N2B C6B 175.0(3) .
N1C Fe1 N2B C6B 96.0(4) .
N1B Fe1 N2B C7B -164.6(4) .
N1A Fe1 N2B C7B -127(3) .
N2A Fe1 N2B C7B 113.2(4) .
N2C Fe1 N2B C7B 11.2(4) .
N1C Fe1 N2B C7B -67.8(4) .
N1B Fe1 N1C C5C -0.3(4) .
N1A Fe1 N1C C5C 96.8(4) .
N2A Fe1 N1C C5C 80(3) .
N2C Fe1 N1C C5C 180.0(4) .
N2B Fe1 N1C C5C -80.2(4) .
N1B Fe1 N1C C1C 170.8(3) .
N1A Fe1 N1C C1C -92.0(3) .
N2A Fe1 N1C C1C -108(3) .
N2C Fe1 N1C C1C -8.9(3) .
N2B Fe1 N1C C1C 90.9(3) .
N1B Fe1 N2C C6C -1(3) .
N1A Fe1 N2C C6C 100.3(4) .
N2A Fe1 N2C C6C 180.0(4) .
N1C Fe1 N2C C6C 3.2(4) .
N2B Fe1 N2C C6C -77.4(4) .
N1B Fe1 N2C C7C -164(2) .
N1A Fe1 N2C C7C -62.3(4) .
N2A Fe1 N2C C7C 17.3(4) .
N1C Fe1 N2C C7C -159.5(4) .
N2B Fe1 N2C C7C 120.0(4) .
C5A N1A C1A C2A 0.4(7) .
Fe1 N1A C1A C2A -170.9(4) .
C5A N1A C1A C6A -177.6(4) .
Fe1 N1A C1A C6A 11.2(5) .
N1A C1A C2A C3A -1.3(9) .
C6A C1A C2A C3A 176.4(5) .
C1A C2A C3A C4A 1.9(9) .
C2A C3A C4A C5A -1.8(9) .
C1A N1A C5A C4A -0.3(7) .
Fe1 N1A C5A C4A 169.7(4) .
C3A C4A C5A N1A 1.0(8) .
C7A N2A C6A C1A 168.8(4) .
Fe1 N2A C6A C1A -2.5(6) .
N1A C1A C6A N2A -5.8(7) .
C2A C1A C6A N2A 176.4(5) .
C6A N2A C7A C12A -43.1(7) .
Fe1 N2A C7A C12A 126.8(5) .
C6A N2A C7A C8A 134.7(5) .
Fe1 N2A C7A C8A -55.3(6) .
C12A C7A C8A C9A 1.7(8) .
N2A C7A C8A C9A -176.1(5) .
C7A C8A C9A C10A 0.5(8) .
C7A C8A C9A C13A 178.4(5) .
C8A C9A C10A C11A -2.9(8) .
C13A C9A C10A C11A 179.2(5) .
C8A C9A C10A C14A 175.0(6) .
C13A C9A C10A C14A -2.9(9) .
C9A C10A C11A C12A 3.2(9) .
C14A C10A C11A C12A -174.9(6) .
C10A C11A C12A C7A -1.1(10) .
C8A C7A C12A C11A -1.5(9) .
N2A C7A C12A C11A 176.4(5) .
C8A C9A C13A O13A 9.0(7) .
C10A C9A C13A O13A -173.1(5) .
C8A C9A C13A C17A -114.4(5) .
C10A C9A C13A C17A 63.6(6) .
C9A C10A C14A C15A -4.6(10) .
C11A C10A C14A C15A 173.3(6) .
C10A C14A C15A C16A -48.5(9) .
C14A C15A C16A C21A -109.4(7) .
C14A C15A C16A C17A 66.5(8) .
C21A C16A C17A C18A -0.7(9) .
C15A C16A C17A C18A -176.7(6) .
C21A C16A C17A C13A 177.8(5) .
C15A C16A C17A C13A 1.8(8) .
O13A C13A C17A C18A -17.8(7) .
C9A C13A C17A C18A 103.4(6) .
O13A C13A C17A C16A 163.6(5) .
C9A C13A C17A C16A -75.1(6) .
C16A C17A C18A C19A 3.1(8) .
C13A C17A C18A C19A -175.4(5) .
C17A C18A C19A C20A -4.2(8) .
C17A C18A C19A N3A 178.0(5) .
C22A N3A C19A C18A -132.2(6) .
Fe2 N3A C19A C18A 62.4(6) .
C22A N3A C19A C20A 50.0(7) .
Fe2 N3A C19A C20A -115.4(5) .
C18A C19A C20A C21A 3.0(9) .
N3A C19A C20A C21A -179.1(6) .
C17A C16A C21A C20A -0.4(10) .
C15A C16A C21A C20A 175.5(6) .
C19A C20A C21A C16A -0.8(10) .
C19A N3A C22A C23A -170.2(5) .
Fe2 N3A C22A C23A -3.2(6) .
C27A N4A C23A C24A -2.6(8) .
Fe2 N4A C23A C24A 169.4(5) .
C27A N4A C23A C22A 180.0(5) .
Fe2 N4A C23A C22A -8.0(6) .
N3A C22A C23A N4A 7.5(7) .
N3A C22A C23A C24A -169.9(6) .
N4A C23A C24A C25A 0.3(9) .
C22A C23A C24A C25A 177.4(6) .
C23A C24A C25A C26A 1.5(10) .
C24A C25A C26A C27A -0.9(10) .
C23A N4A C27A C26A 3.2(8) .
Fe2 N4A C27A C26A -167.7(5) .
C25A C26A C27A N4A -1.5(9) .
C5B N1B C1B C2B -1.7(8) .
Fe1 N1B C1B C2B -178.4(4) .
C5B N1B C1B C6B -178.7(5) .
Fe1 N1B C1B C6B 4.5(5) .
N1B C1B C2B C3B 0.0(8) .
C6B C1B C2B C3B 176.7(5) .
C1B C2B C3B C4B 2.5(8) .
C2B C3B C4B C5B -3.2(8) .
C1B N1B C5B C4B 0.9(8) .
Fe1 N1B C5B C4B 177.4(4) .
C3B C4B C5B N1B 1.5(8) .
C7B N2B C6B C1B 168.7(4) .
Fe1 N2B C6B C1B 3.6(6) .
N1B C1B C6B N2B -5.4(6) .
C2B C1B C6B N2B 177.6(5) .
C6B N2B C7B C8B 140.2(5) .
Fe1 N2B C7B C8B -56.8(6) .
C6B N2B C7B C12B -41.7(6) .
Fe1 N2B C7B C12B 121.3(4) .
C12B C7B C8B C9B 0.8(7) .
N2B C7B C8B C9B 178.8(4) .
C7B C8B C9B C10B -1.8(7) .
C7B C8B C9B C13B -179.8(4) .
C8B C9B C10B C11B 2.0(8) .
C13B C9B C10B C11B -180.0(5) .
C8B C9B C10B C14B -178.3(5) .
C13B C9B C10B C14B -0.3(8) .
C9B C10B C11B C12B -1.2(8) .
C14B C10B C11B C12B 179.1(5) .
C10B C11B C12B C7B 0.2(8) .
C8B C7B C12B C11B 0.1(7) .
N2B C7B C12B C11B -178.0(5) .
C8B C9B C13B O13B 11.6(6) .
C10B C9B C13B O13B -166.4(4) .
C8B C9B C13B C17B -108.8(5) .
C10B C9B C13B C17B 73.2(6) .
C11B C10B C14B C15B 113.5(7) .
C9B C10B C14B C15B -66.2(8) .
C10B C14B C15B C16B 44.2(10) .
C14B C15B C16B C21B -172.1(6) .
C14B C15B C16B C17B 8.7(11) .
C21B C16B C17B C18B 5.6(7) .
C15B C16B C17B C18B -175.2(6) .
C21B C16B C17B C13B -176.0(5) .
C15B C16B C17B C13B 3.2(8) .
O13B C13B C17B C18B -6.5(6) .
C9B C13B C17B C18B 114.6(5) .
O13B C13B C17B C16B 175.1(4) .
C9B C13B C17B C16B -63.8(6) .
C16B C17B C18B C19B -2.5(7) .
C13B C17B C18B C19B 179.1(4) .
C17B C18B C19B C20B -0.8(7) .
C17B C18B C19B N3B 178.6(4) .
C22B N3B C19B C20B 34.0(7) .
Fe2 N3B C19B C20B -125.4(4) .
C22B N3B C19B C18B -145.4(5) .
Fe2 N3B C19B C18B 55.2(6) .
C18B C19B C20B C21B 0.7(8) .
N3B C19B C20B C21B -178.7(5) .
C19B C20B C21B C16B 2.7(8) .
C17B C16B C21B C20B -5.8(8) .
C15B C16B C21B C20B 174.9(6) .
C19B N3B C22B C23B -165.2(4) .
Fe2 N3B C22B C23B -2.9(6) .
C27B N4B C23B C24B 5.1(8) .
Fe2 N4B C23B C24B -177.7(4) .
C27B N4B C23B C22B 179.4(5) .
Fe2 N4B C23B C22B -3.5(5) .
N3B C22B C23B N4B 4.2(7) .
N3B C22B C23B C24B 178.4(5) .
N4B C23B C24B C25B -5.7(9) .
C22B C23B C24B C25B -179.2(5) .
C23B C24B C25B C26B 3.0(9) .
C24B C25B C26B C27B -0.2(10) .
C23B N4B C27B C26B -2.1(8) .
Fe2 N4B C27B C26B -178.8(5) .
C25B C26B C27B N4B -0.3(10) .
C5C N1C C1C C2C 1.8(7) .
Fe1 N1C C1C C2C -170.2(4) .
C5C N1C C1C C6C -175.6(4) .
Fe1 N1C C1C C6C 12.5(5) .
N1C C1C C2C C3C 0.0(7) .
C6C C1C C2C C3C 177.0(5) .
C1C C2C C3C C4C -1.8(7) .
C2C C3C C4C C5C 1.7(7) .
C1C N1C C5C C4C -1.8(7) .
Fe1 N1C C5C C4C 169.0(4) .
C3C C4C C5C N1C 0.1(8) .
C7C N2C C6C C1C 167.5(4) .
Fe1 N2C C6C C1C 2.8(6) .
N1C C1C C6C N2C -10.2(6) .
C2C C1C C6C N2C 172.6(5) .
C6C N2C C7C C8C 144.1(5) .
Fe1 N2C C7C C8C -53.4(6) .
C6C N2C C7C C12C -37.6(7) .
Fe1 N2C C7C C12C 124.9(4) .
C12C C7C C8C C9C 0.6(7) .
N2C C7C C8C C9C 178.9(4) .
C7C C8C C9C C10C 0.7(7) .
C7C C8C C9C C13C 177.9(4) .
C8C C9C C10C C11C -0.4(7) .
C13C C9C C10C C11C -177.4(4) .
C8C C9C C10C C14C 179.2(5) .
C13C C9C C10C C14C 2.2(8) .
C9C C10C C11C C12C -1.3(8) .
C14C C10C C11C C12C 179.1(5) .
C10C C11C C12C C7C 2.6(8) .
C8C C7C C12C C11C -2.2(8) .
N2C C7C C12C C11C 179.5(4) .
C10C C9C C13C O13C -175.5(4) .
C8C C9C C13C O13C 7.4(6) .
C10C C9C C13C C17C 63.3(6) .
C8C C9C C13C C17C -113.8(5) .
C11C C10C C14C C15C 165.0(5) .
C9C C10C C14C C15C -14.7(8) .
C10C C14C C15C C16C -44.1(7) .
C14C C15C C16C C21C -104.4(6) .
C14C C15C C16C C17C 74.9(7) .
C21C C16C C17C C18C -1.2(8) .
C15C C16C C17C C18C 179.4(5) .
C21C C16C C17C C13C 171.5(5) .
C15C C16C C17C C13C -7.9(7) .
O13C C13C C17C C18C -18.4(7) .
C9C C13C C17C C18C 102.1(6) .
O13C C13C C17C C16C 168.9(4) .
C9C C13C C17C C16C -70.5(6) .
C16C C17C C18C C19C -1.7(8) .
C13C C17C C18C C19C -174.3(5) .
C17C C18C C19C C20C 3.4(8) .
C17C C18C C19C N3C -177.9(5) .
C22C N3C C19C C20C 44.3(7) .
Fe2 N3C C19C C20C -118.3(5) .
C22C N3C C19C C18C -134.5(5) .
Fe2 N3C C19C C18C 62.9(6) .
C18C C19C C20C C21C -2.1(8) .
N3C C19C C20C C21C 179.1(5) .
C17C C16C C21C C20C 2.5(8) .
C15C C16C C21C C20C -178.2(5) .
C19C C20C C21C C16C -0.9(9) .
C19C N3C C22C C23C -164.3(4) .
Fe2 N3C C22C C23C 0.2(6) .
C27C N4C C23C C24C -0.8(7) .
Fe2 N4C C23C C24C 168.0(4) .
C27C N4C C23C C22C 179.9(4) .
Fe2 N4C C23C C22C -11.3(5) .
N3C C22C C23C N4C 7.4(6) .
N3C C22C C23C C24C -171.9(5) .
N4C C23C C24C C25C 2.5(8) .
C22C C23C C24C C25C -178.2(5) .
C23C C24C C25C C26C -0.4(8) .
C24C C25C C26C C27C -3.2(8) .
C23C N4C C27C C26C -3.1(8) .
Fe2 N4C C27C C26C -169.9(4) .
C25C C26C C27C N4C 5.2(9) .
C27B N4B Fe2 N4A -0.7(5) .
C23B N4B Fe2 N4A -177.5(4) .
C27B N4B Fe2 N3A 79.4(5) .
C23B N4B Fe2 N3A -97.4(4) .
C27B N4B Fe2 N4C -98.4(5) .
C23B N4B Fe2 N4C 84.8(4) .
C27B N4B Fe2 N3B 178.4(5) .
C23B N4B Fe2 N3B 1.7(4) .
C27B N4B Fe2 N3C -79(3) .
C23B N4B Fe2 N3C 104(3) .
C27A N4A Fe2 N4B -99.9(5) .
C23A N4A Fe2 N4B 88.8(4) .
C27A N4A Fe2 N3A 176.3(5) .
C23A N4A Fe2 N3A 5.1(4) .
C27A N4A Fe2 N4C -3.9(5) .
C23A N4A Fe2 N4C -175.1(4) .
C27A N4A Fe2 N3B -138(8) .
C23A N4A Fe2 N3B 51(8) .
C27A N4A Fe2 N3C 76.3(5) .
C23A N4A Fe2 N3C -95.0(4) .
C22A N3A Fe2 N4B -99.5(4) .
C19A N3A Fe2 N4B 66.3(4) .
C22A N3A Fe2 N4A -0.9(4) .
C19A N3A Fe2 N4A 164.9(4) .
C22A N3A Fe2 N4C -6(5) .
C19A N3A Fe2 N4C 160(5) .
C22A N3A Fe2 N3B -180.0(4) .
C19A N3A Fe2 N3B -14.2(4) .
C22A N3A Fe2 N3C 79.1(4) .
C19A N3A Fe2 N3C -115.1(4) .
C27C N4C Fe2 N4B -5.2(5) .
C23C N4C Fe2 N4B -172.2(4) .
C27C N4C Fe2 N4A -103.5(5) .
C23C N4C Fe2 N4A 89.5(4) .
C27C N4C Fe2 N3A -98(5) .
C23C N4C Fe2 N3A 95(5) .
C27C N4C Fe2 N3B 75.5(5) .
C23C N4C Fe2 N3B -91.5(4) .
C27C N4C Fe2 N3C 176.1(5) .
C23C N4C Fe2 N3C 9.1(4) .
C22B N3B Fe2 N4B 0.7(4) .
C19B N3B Fe2 N4B 160.6(4) .
C22B N3B Fe2 N4A 39(8) .
C19B N3B Fe2 N4A -161(26) .
C22B N3B Fe2 N3A 84.4(4) .
C19B N3B Fe2 N3A -115.7(4) .
C22B N3B Fe2 N4C -95.4(4) .
C19B N3B Fe2 N4C 64.5(4) .
C22B N3B Fe2 N3C -175.5(4) .
C19B N3B Fe2 N3C -15.6(4) .
C22C N3C Fe2 N4B -25(3) .
C19C N3C Fe2 N4B 138(3) .
C22C N3C Fe2 N4A -103.4(4) .
C19C N3C Fe2 N4A 59.9(4) .
C22C N3C Fe2 N3A 177.2(4) .
C19C N3C Fe2 N3A -19.6(4) .
C22C N3C Fe2 N4C -5.0(4) .
C19C N3C Fe2 N4C 158.2(4) .
C22C N3C Fe2 N3B 77.4(4) .
C19C N3C Fe2 N3B -119.3(4) .
N2D Fe3 N1D C5D 178.2(5) .
N1F Fe3 N1D C5D 94.5(5) .
N1E Fe3 N1D C5D -2.1(5) .
N2E Fe3 N1D C5D -83.1(5) .
N2F Fe3 N1D C5D 96(2) .
N2D Fe3 N1D C1D -1.5(4) .
N1F Fe3 N1D C1D -85.3(4) .
N1E Fe3 N1D C1D 178.2(4) .
N2E Fe3 N1D C1D 97.2(4) .
N2F Fe3 N1D C1D -84(2) .
N1F Fe3 N2D C6D 93.7(4) .
N1D Fe3 N2D C6D -0.4(4) .
N1E Fe3 N2D C6D -9(7) .
N2E Fe3 N2D C6D -85.2(4) .
N2F Fe3 N2D C6D 174.0(4) .
N1F Fe3 N2D C7D -71.0(4) .
N1D Fe3 N2D C7D -165.1(4) .
N1E Fe3 N2D C7D -174(100) .
N2E Fe3 N2D C7D 110.1(4) .
N2F Fe3 N2D C7D 9.2(5) .
N2D Fe3 N1E C1E -85(7) .
N1F Fe3 N1E C1E 172.2(4) .
N1D Fe3 N1E C1E -93.8(4) .
N2E Fe3 N1E C1E -8.8(4) .
N2F Fe3 N1E C1E 91.8(4) .
N2D Fe3 N1E C5E 109(7) .
N1F Fe3 N1E C5E 5.7(5) .
N1D Fe3 N1E C5E 99.6(5) .
N2E Fe3 N1E C5E -175.3(5) .
N2F Fe3 N1E C5E -74.7(5) .
N2D Fe3 N2E C6E -178.0(4) .
N1F Fe3 N2E C6E 27(5) .
N1D Fe3 N2E C6E 102.2(4) .
N1E Fe3 N2E C6E 3.8(4) .
N2F Fe3 N2E C6E -77.7(4) .
N2D Fe3 N2E C7E 16.2(5) .
N1F Fe3 N2E C7E -139(5) .
N1D Fe3 N2E C7E -63.6(4) .
N1E Fe3 N2E C7E -162.0(5) .
N2F Fe3 N2E C7E 116.5(4) .
N2D Fe3 N1F C5F -78.3(6) .
N1D Fe3 N1F C5F 1.8(6) .
N1E Fe3 N1F C5F 99.9(6) .
N2E Fe3 N1F C5F 77(5) .
N2F Fe3 N1F C5F -178.1(6) .
N2D Fe3 N1F C1F 91.8(4) .
N1D Fe3 N1F C1F 171.9(4) .
N1E Fe3 N1F C1F -90.0(4) .
N2E Fe3 N1F C1F -113(5) .
N2F Fe3 N1F C1F -8.0(4) .
N2D Fe3 N2F C6F -79.8(4) .
N1F Fe3 N2F C6F 3.0(4) .
N1D Fe3 N2F C6F 2(2) .
N1E Fe3 N2F C6F 100.3(4) .
N2E Fe3 N2F C6F -179.4(4) .
N2D Fe3 N2F C7F 120.4(5) .
N1F Fe3 N2F C7F -156.7(5) .
N1D Fe3 N2F C7F -158.0(18) .
N1E Fe3 N2F C7F -59.5(5) .
N2E Fe3 N2F C7F 20.8(5) .
C5D N1D C1D C2D -3.5(8) .
Fe3 N1D C1D C2D 176.3(4) .
C5D N1D C1D C6D -176.8(5) .
Fe3 N1D C1D C6D 3.0(6) .
N1D C1D C2D C3D 2.1(9) .
C6D C1D C2D C3D 174.7(5) .
C1D C2D C3D C4D 1.1(9) .
C2D C3D C4D C5D -3.0(10) .
C1D N1D C5D C4D 1.5(8) .
Fe3 N1D C5D C4D -178.2(4) .
C3D C4D C5D N1D 1.7(9) .
C7D N2D C6D C1D 168.8(4) .
Fe3 N2D C6D C1D 2.1(6) .
C2D C1D C6D N2D -176.5(5) .
N1D C1D C6D N2D -3.3(7) .
C6D N2D C7D C12D -40.9(7) .
Fe3 N2D C7D C12D 124.1(5) .
C6D N2D C7D C8D 143.1(5) .
Fe3 N2D C7D C8D -52.0(6) .
C12D C7D C8D C9D 2.4(8) .
N2D C7D C8D C9D 178.3(4) .
C7D C8D C9D C10D -2.8(8) .
C7D C8D C9D C13D -179.5(5) .
C8D C9D C10D C11D 1.2(8) .
C13D C9D C10D C11D 177.9(5) .
C8D C9D C10D C14D -176.2(5) .
C13D C9D C10D C14D 0.6(8) .
C9D C10D C11D C12D 0.8(8) .
C14D C10D C11D C12D 178.3(6) .
C8D C7D C12D C11D -0.4(8) .
N2D C7D C12D C11D -176.3(5) .
C10D C11D C12D C7D -1.2(9) .
C10D C9D C13D O13D -168.4(5) .
C8D C9D C13D O13D 8.3(7) .
C10D C9D C13D C9D 70.2(7) 3_565
C8D C9D C13D C9D -113.1(5) 3_565
C11D C10D C14D C14D 140.3(4) 3_565
C9D C10D C14D C14D -42.3(7) 3_565
C5E N1E C1E C2E 0.2(9) .
Fe3 N1E C1E C2E -167.9(5) .
C5E N1E C1E C6E 179.7(5) .
Fe3 N1E C1E C6E 11.6(6) .
N1E C1E C2E C3E -0.7(10) .
C6E C1E C2E C3E 179.8(6) .
C1E C2E C3E C4E -1.7(10) .
C2E C3E C4E C5E 4.6(10) .
C1E N1E C5E C4E 2.9(9) .
Fe3 N1E C5E C4E 169.2(5) .
C3E C4E C5E N1E -5.3(10) .
C7E N2E C6E C1E 169.2(5) .
Fe3 N2E C6E C1E 1.5(7) .
N1E C1E C6E N2E -8.7(8) .
C2E C1E C6E N2E 170.8(6) .
C6E N2E C7E C12E -43.0(7) .
Fe3 N2E C7E C12E 122.4(5) .
C6E N2E C7E C8E 135.5(6) .
Fe3 N2E C7E C8E -59.1(7) .
C12E C7E C8E C9E 1.9(8) .
N2E C7E C8E C9E -176.7(5) .
C7E C8E C9E C10E -3.0(8) .
C7E C8E C9E C13E 176.4(5) .
C8E C9E C10E C11E 1.5(9) .
C13E C9E C10E C11E -177.8(5) .
C8E C9E C10E C14E -177.3(6) .
C13E C9E C10E C14E 3.4(9) .
C9E C10E C11E C12E 1.2(10) .
C14E C10E C11E C12E -180.0(6) .
C10E C11E C12E C7E -2.3(10) .
C8E C7E C12E C11E 0.8(9) .
N2E C7E C12E C11E 179.4(5) .
C8E C9E C13E O13E 12.1(7) .
C10E C9E C13E O13E -168.5(5) .
C8E C9E C13E C9E -109.3(6) 3_565
C10E C9E C13E C9E 70.1(7) 3_565
C11E C10E C14E C14E 135.6(5) 3_565
C9E C10E C14E C14E -45.7(7) 3_565
C5F N1F C1F C2F -3.4(8) .
Fe3 N1F C1F C2F -174.8(5) .
C5F N1F C1F C6F -177.6(5) .
Fe3 N1F C1F C6F 11.0(6) .
N1F C1F C2F C3F 0.3(10) .
C6F C1F C2F C3F 173.7(6) .
C1F C2F C3F C4F 2.1(11) .
C2F C3F C4F C5F -1.3(10) .
C1F N1F C5F C4F 4.4(9) .
Fe3 N1F C5F C4F 174.4(5) .
C3F C4F C5F N1F -2.1(10) .
C7F N2F C6F C1F 163.8(5) .
Fe3 N2F C6F C1F 2.3(7) .
N1F C1F C6F N2F -8.8(8) .
C2F C1F C6F N2F 177.2(6) .
C6F N2F C7F C12F -37.5(7) .
Fe3 N2F C7F C12F 120.6(5) .
C6F N2F C7F C8F 144.6(5) .
Fe3 N2F C7F C8F -57.3(7) .
C12F C7F C8F C9F -2.2(8) .
N2F C7F C8F C9F 175.7(5) .
C7F C8F C9F C10F 3.2(8) .
C7F C8F C9F C13F 178.0(5) .
C8F C9F C10F C11F -1.8(9) .
C13F C9F C10F C11F -176.6(6) .
C8F C9F C10F C14F -178.4(5) .
C13F C9F C10F C14F 6.8(9) .
C9F C10F C11F C12F -0.7(10) .
C14F C10F C11F C12F 175.9(6) .
C10F C11F C12F C7F 1.7(10) .
N2F C7F C12F C11F -178.1(5) .
C8F C7F C12F C11F -0.2(8) .
C10F C9F C13F O13F -173.5(6) .
C8F C9F C13F O13F 11.6(8) .
C10F C9F C13F C9F 68.3(8) 3_565
C8F C9F C13F C9F -106.6(6) 3_565
C9F C10F C14F C14F -49.4(7) 3_565
C11F C10F C14F C14F 134.1(5) 3_565
N1I Fe4 N1G C1G -173.3(3) .
N1H Fe4 N1G C1G 91.0(3) .
N2I Fe4 N1G C1G -92.3(3) .
N2G Fe4 N1G C1G 9.1(3) .
N2H Fe4 N1G C1G 109(11) .
N1I Fe4 N1G C5G -3.3(4) .
N1H Fe4 N1G C5G -99.1(4) .
N2I Fe4 N1G C5G 77.7(4) .
N2G Fe4 N1G C5G 179.0(4) .
N2H Fe4 N1G C5G -81(11) .
N1I Fe4 N2G C6G -33(2) .
N1H Fe4 N2G C6G -104.1(4) .
N2I Fe4 N2G C6G 76.1(4) .
N2H Fe4 N2G C6G 175.7(3) .
N1G Fe4 N2G C6G -5.3(3) .
N1I Fe4 N2G C7G 135(2) .
N1H Fe4 N2G C7G 63.6(4) .
N2I Fe4 N2G C7G -116.2(4) .
N2H Fe4 N2G C7G -16.6(4) .
N1G Fe4 N2G C7G 162.4(4) .
N1I Fe4 N1H C5H -97.0(4) .
N2I Fe4 N1H C5H -105(3) .
N2G Fe4 N1H C5H 78.0(4) .
N2H Fe4 N1H C5H 178.9(4) .
N1G Fe4 N1H C5H -1.4(4) .
N1I Fe4 N1H C1H 90.1(4) .
N2I Fe4 N1H C1H 82(3) .
N2G Fe4 N1H C1H -94.8(4) .
N2H Fe4 N1H C1H 6.1(4) .
N1G Fe4 N1H C1H -174.2(4) .
N1I Fe4 N2H C6H -100.0(4) .
N1H Fe4 N2H C6H -4.1(4) .
N2I Fe4 N2H C6H 179.1(4) .
N2G Fe4 N2H C6H 77.6(4) .
N1G Fe4 N2H C6H -22(12) .
N1I Fe4 N2H C7H 65.5(4) .
N1H Fe4 N2H C7H 161.3(4) .
N2I Fe4 N2H C7H -15.4(4) .
N2G Fe4 N2H C7H -117.0(4) .
N1G Fe4 N2H C7H 143(11) .
N1H Fe4 N1I C5I 2.1(5) .
N2I Fe4 N1I C5I -178.4(5) .
N2G Fe4 N1I C5I -69(2) .
N2H Fe4 N1I C5I 83.1(5) .
N1G Fe4 N1I C5I -96.0(4) .
N1H Fe4 N1I C1I -175.1(4) .
N2I Fe4 N1I C1I 4.5(4) .
N2G Fe4 N1I C1I 114(2) .
N2H Fe4 N1I C1I -94.0(4) .
N1G Fe4 N1I C1I 86.9(4) .
N1I Fe4 N2I C6I -2.9(3) .
N1H Fe4 N2I C6I 5(3) .
N2G Fe4 N2I C6I -178.0(3) .
N2H Fe4 N2I C6I 80.7(4) .
N1G Fe4 N2I C6I -98.9(4) .
N1I Fe4 N2I C7I 161.1(4) .
N1H Fe4 N2I C7I 169(3) .
N2G Fe4 N2I C7I -13.9(4) .
N2H Fe4 N2I C7I -115.2(4) .
N1G Fe4 N2I C7I 65.1(4) .
C5G N1G C1G C2G 4.5(7) .
Fe4 N1G C1G C2G 175.2(4) .
C5G N1G C1G C6G 178.4(4) .
Fe4 N1G C1G C6G -11.0(5) .
N1G C1G C2G C3G -4.1(8) .
C6G C1G C2G C3G -177.4(5) .
C1G C2G C3G C4G -0.2(8) .
C2G C3G C4G C5G 4.1(8) .
C1G N1G C5G C4G -0.4(7) .
Fe4 N1G C5G C4G -169.9(4) .
C3G C4G C5G N1G -3.8(8) .
C7G N2G C6G C1G -168.0(4) .
Fe4 N2G C6G C1G 0.9(6) .
N1G C1G C6G N2G 6.7(6) .
C2G C1G C6G N2G -179.4(5) .
C6G N2G C7G C8G -139.2(5) .
Fe4 N2G C7G C8G 53.5(6) .
C6G N2G C7G C12G 44.2(6) .
Fe4 N2G C7G C12G -123.1(4) .
C12G C7G C8G C9G -1.7(7) .
N2G C7G C8G C9G -178.3(4) .
C7G C8G C9G C10G 1.8(7) .
C7G C8G C9G C13G -174.6(5) .
C8G C9G C10G C11G -2.9(8) .
C13G C9G C10G C11G 173.4(5) .
C8G C9G C10G C14G 178.5(5) .
C13G C9G C10G C14G -5.2(8) .
C9G C10G C11G C12G 4.3(8) .
C14G C10G C11G C12G -177.1(5) .
C10G C11G C12G C7G -4.4(8) .
C8G C7G C12G C11G 3.0(8) .
N2G C7G C12G C11G 179.7(5) .
C8G C9G C13G O13G -17.0(7) .
C10G C9G C13G O13G 166.7(5) .
C8G C9G C13G C9G 109.4(6) 3_565
C10G C9G C13G C9G -66.9(8) 3_565
C11G C10G C14G C14G -132.2(4) 3_565
C9G C10G C14G C14G 46.3(7) 3_565
C5H N1H C1H C2H 2.1(8) .
Fe4 N1H C1H C2H 175.7(4) .
C5H N1H C1H C6H 179.6(4) .
Fe4 N1H C1H C6H -6.8(6) .
N1H C1H C2H C3H -0.1(8) .
C6H C1H C2H C3H -177.3(5) .
C1H C2H C3H C4H -1.5(8) .
C2H C3H C4H C5H 1.0(8) .
C1H N1H C5H C4H -2.7(8) .
Fe4 N1H C5H C4H -175.3(4) .
C3H C4H C5H N1H 1.2(9) .
C7H N2H C6H C1H -165.8(5) .
Fe4 N2H C6H C1H 1.6(6) .
N1H C1H C6H N2H 3.4(7) .
C2H C1H C6H N2H -179.1(5) .
C6H N2H C7H C12H 44.1(7) .
Fe4 N2H C7H C12H -120.9(5) .
C6H N2H C7H C8H -138.7(5) .
Fe4 N2H C7H C8H 56.2(6) .
C12H C7H C8H C9H -3.0(8) .
N2H C7H C8H C9H -180.0(5) .
C7H C8H C9H C10H 1.0(8) .
C7H C8H C9H C13H -176.2(5) .
C8H C9H C10H C11H 0.3(8) .
C13H C9H C10H C11H 177.7(6) .
C8H C9H C10H C14H -177.2(6) .
C13H C9H C10H C14H 0.1(9) .
C9H C10H C11H C12H 0.2(10) .
C14H C10H C11H C12H 177.9(7) .
C8H C7H C12H C11H 3.4(9) .
N2H C7H C12H C11H -179.5(5) .
C10H C11H C12H C7H -2.0(10) .
C8H C9H C13H O13H -14.5(7) .
C10H C9H C13H O13H 168.2(5) .
C8H C9H C13H C9H 104.8(6) 3_565
C10H C9H C13H C9H -72.5(7) 3_565
C11H C10H C14H C14H -136.7(5) 3_565
C9H C10H C14H C14H 40.8(8) 3_565
C5I N1I C1I C2I 0.1(7) .
Fe4 N1I C1I C2I 177.6(4) .
C5I N1I C1I C6I 177.5(5) .
Fe4 N1I C1I C6I -5.1(6) .
N1I C1I C2I C3I 1.5(8) .
C6I C1I C2I C3I -175.5(5) .
C1I C2I C3I C4I -0.6(9) .
C2I C3I C4I C5I -1.8(9) .
C1I N1I C5I C4I -2.7(8) .
Fe4 N1I C5I C4I -179.8(4) .
C3I C4I C5I N1I 3.6(9) .
C7I N2I C6I C1I -164.3(4) .
Fe4 N2I C6I C1I 1.0(6) .
N1I C1I C6I N2I 2.7(7) .
C2I C1I C6I N2I 180.0(5) .
C6I N2I C7I C12I 42.1(7) .
Fe4 N2I C7I C12I -121.1(4) .
C6I N2I C7I C8I -141.2(5) .
Fe4 N2I C7I C8I 55.6(6) .
C12I C7I C8I C9I 0.2(7) .
N2I C7I C8I C9I -176.4(4) .
C7I C8I C9I C10I -1.4(7) .
C7I C8I C9I C13I -177.9(5) .
C8I C9I C10I C11I 2.1(7) .
C13I C9I C10I C11I 178.5(5) .
C8I C9I C10I C14I 177.6(5) .
C13I C9I C10I C14I -5.9(7) .
C9I C10I C11I C12I -1.5(8) .
C14I C10I C11I C12I -177.1(5) .
C10I C11I C12I C7I 0.4(8) .
C8I C7I C12I C11I 0.3(7) .
N2I C7I C12I C11I 176.9(4) .
C8I C9I C13I O13I -13.7(7) .
C10I C9I C13I O13I 169.8(5) .
C8I C9I C13I C9I 107.8(5) 3_565
C10I C9I C13I C9I -68.7(7) 3_565
C11I C10I C14I C14I -136.9(4) 3_565
C9I C10I C14I C14I 47.6(6) 3_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.197 284 100 ' '
2 0.500 -0.034 0.193 2497 638 ' '
3 0.000 0.000 0.440 86 30 ' '
4 0.500 0.000 0.465 175 64 ' '
5 0.000 0.000 0.697 284 100 ' '
6 0.500 -0.028 0.693 2497 638 ' '
7 0.000 0.000 0.940 86 30 ' '
8 0.500 0.000 0.965 175 64 ' '
9 0.332 0.250 0.411 32 17 ' '
10 0.621 0.250 0.484 39 17 ' '
11 0.668 0.250 0.911 32 17 ' '
12 0.379 0.250 0.984 39 17 ' '
13 0.500 0.500 0.465 175 64 ' '
14 0.500 0.500 0.965 175 64 ' '
15 1.000 0.500 0.197 281 99 ' '
16 0.000 0.500 0.697 281 99 ' '
17 0.000 0.500 0.440 86 30 ' '
18 1.000 0.500 0.940 86 30 ' '
19 0.668 0.750 0.411 32 17 ' '
20 0.379 0.750 0.484 39 17 ' '
21 0.332 0.750 0.911 32 17 ' '
22 0.621 0.750 0.984 39 17 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139184216
