#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111820.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_7111820
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            'C90.21 H73.84 Cl4 Fe2 N15.97 O19.33'
_chemical_formula_weight         1944.30
_chemical_name_systematic
; 
 ? 
;
_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                110.010(1)
_cell_angle_beta                 96.481(1)
_cell_angle_gamma                104.184(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9347(3)
_cell_length_b                   19.6886(5)
_cell_length_c                   22.3960(6)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      2.18
_cell_volume                     4288.8(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            117348
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2003
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         23999
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+2.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                20198
_reflns_number_total             23999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48444k.txt
_cod_data_source_block           rhl28_0m
_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      P-1
_cod_database_code               7111820
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
C1T C 0.9358(5) 0.0117(4) 0.4503(2) 0.0472(12) Uani 0.427(5) 1 d PDU . 1
H1T H 0.8904 0.0192 0.4156 0.057 Uiso 0.427(5) 1 calc PR . 1
C2T C 0.9776(5) 0.0690(3) 0.5110(2) 0.0526(13) Uani 0.427(5) 1 d PDU . 1
H2T H 0.9629 0.1166 0.5186 0.063 Uiso 0.427(5) 1 calc PR . 1
C3T C 1.0409(10) 0.0560(6) 0.5603(4) 0.0602(13) Uani 0.427(5) 1 d PDU . 1
H3T H 1.0691 0.0948 0.6027 0.072 Uiso 0.427(5) 1 calc PR . 1
N1U N 0.9481(16) -0.0635(9) 0.4276(6) 0.0602(13) Uani 0.243(4) 1 d PDU A -2
C2U C 0.9884(10) -0.0271(7) 0.4803(5) 0.052(3) Uani 0.243(4) 1 d PDU A -2
C3U C 1.0488(11) 0.0236(7) 0.5447(5) 0.045(3) Uani 0.243(4) 1 d PDU A -2
H3D H 1.0986 -0.0003 0.5657 0.067 Uiso 0.243(4) 1 calc PR A -2
H3E H 0.9829 0.0364 0.5689 0.067 Uiso 0.243(4) 1 calc PR A -2
H3F H 1.1068 0.0699 0.5441 0.067 Uiso 0.243(4) 1 calc PR A -2
N1S N 1.0963(3) 0.38421(16) 1.00844(14) 0.0733(8) Uani 0.903(4) 1 d PU . .
C2S C 0.9958(2) 0.38602(12) 0.99419(10) 0.0394(5) Uani 0.903(4) 1 d PU . .
C3S C 0.8643(3) 0.38253(17) 0.97204(13) 0.0595(7) Uani 0.903(4) 1 d PU . .
H3G H 0.8563 0.3899 0.9308 0.089 Uiso 0.903(4) 1 calc PR . .
H3H H 0.8414 0.4225 1.0047 0.089 Uiso 0.903(4) 1 calc PR . .
H3I H 0.8060 0.3329 0.9656 0.089 Uiso 0.903(4) 1 calc PR . .
N4S N 0.3584(2) 0.29433(11) 1.00027(8) 0.0439(5) Uani 0.890(3) 1 d PU . .
C5S C 0.2597(2) 0.26627(11) 0.96458(9) 0.0365(5) Uani 0.890(3) 1 d PU . .
C6S C 0.1363(2) 0.22994(14) 0.91844(11) 0.0492(7) Uani 0.890(3) 1 d PU . .
H6D H 0.1186 0.2643 0.8980 0.074 Uiso 0.890(3) 1 calc PR . .
H6E H 0.0678 0.2179 0.9413 0.074 Uiso 0.890(3) 1 calc PR . .
H6F H 0.1390 0.1831 0.8849 0.074 Uiso 0.890(3) 1 calc PR . .
N7S N 0.8469(3) 0.16183(13) 0.61166(17) 0.0969(11) Uani 0.955(4) 1 d PU . .
C8S C 0.8778(2) 0.22453(12) 0.63684(11) 0.0446(6) Uani 0.955(4) 1 d PU . .
C9S C 0.9134(2) 0.30502(12) 0.67055(11) 0.0484(6) Uani 0.955(4) 1 d PU . .
H9A H 0.8846 0.3278 0.6411 0.073 Uiso 0.955(4) 1 calc PR . .
H9B H 1.0074 0.3255 0.6857 0.073 Uiso 0.955(4) 1 calc PR . .
H9C H 0.8724 0.3169 0.7080 0.073 Uiso 0.955(4) 1 calc PR . .
N10S N 0.2823(2) 0.13167(13) 1.05020(11) 0.0590(6) Uani 0.974(4) 1 d PDU . .
C11S C 0.3412(2) 0.12975(13) 1.01202(11) 0.0463(5) Uani 0.974(4) 1 d PDU . .
C12S C 0.4181(2) 0.12733(16) 0.96299(13) 0.0603(7) Uani 0.974(4) 1 d PDU . .
H12A H 0.4759 0.1783 0.9731 0.090 Uiso 0.974(4) 1 calc PR . .
H12B H 0.3608 0.1091 0.9201 0.090 Uiso 0.974(4) 1 calc PR . .
H12C H 0.4695 0.0929 0.9627 0.090 Uiso 0.974(4) 1 calc PR . .
O4T O 0.1606(5) 0.2062(3) 0.6911(3) 0.0341(16) Uani 0.224(4) 1 d PD . .
H3W H 0.205(3) 0.1859(17) 0.7092(16) 0.041 Uiso 0.224(4) 1 d PD . .
H4W H 0.127(5) 0.172(2) 0.6530(12) 0.041 Uiso 0.224(4) 1 d PD . .
O4U O 0.5966(13) 0.2553(7) 0.9172(8) 0.060(5) Uani 0.107(5) 1 d PD . .
H1W H 0.654(2) 0.249(3) 0.942(3) 0.071 Uiso 0.107(5) 1 d PD . .
H2W H 0.539(5) 0.2121(19) 0.900(5) 0.071 Uiso 0.107(5) 1 d PD . .
Fe1 Fe 0.466137(18) 0.486577(10) 0.214646(8) 0.01381(4) Uani 1 1 d . . .
Fe2 Fe 0.716290(17) 0.946257(10) 0.740693(8) 0.01307(4) Uani 1 1 d . B .
N1A N 0.29701(11) 0.40509(6) 0.17390(5) 0.0156(2) Uani 1 1 d . . .
C2A C 0.19240(13) 0.42876(7) 0.18784(6) 0.0167(2) Uani 1 1 d . . .
C3A C 0.06650(13) 0.38164(8) 0.16555(7) 0.0202(3) Uani 1 1 d . . .
H3A H -0.0035 0.4007 0.1760 0.024 Uiso 1 1 calc R . .
C4A C 0.04483(14) 0.30536(8) 0.12728(7) 0.0219(3) Uani 1 1 d . . .
H4A H -0.0404 0.2711 0.1114 0.026 Uiso 1 1 calc R . .
C5A C 0.14977(14) 0.28060(7) 0.11296(7) 0.0210(3) Uani 1 1 d . . .
H5A H 0.1372 0.2289 0.0868 0.025 Uiso 1 1 calc R . .
C6A C 0.27393(13) 0.33156(7) 0.13690(6) 0.0182(3) Uani 1 1 d . . .
H6A H 0.3450 0.3136 0.1266 0.022 Uiso 1 1 calc R . .
C7A C 0.22625(13) 0.50914(7) 0.22738(6) 0.0181(3) Uani 1 1 d . . .
H7A H 0.1620 0.5332 0.2385 0.022 Uiso 1 1 calc R . .
N8A N 0.34756(11) 0.54629(6) 0.24668(5) 0.0161(2) Uani 1 1 d . . .
C9A C 0.37855(13) 0.62766(7) 0.27800(6) 0.0173(3) Uani 1 1 d . . .
C10A C 0.39680(13) 0.66365(7) 0.34481(6) 0.0166(2) Uani 1 1 d . . .
H10A H 0.3908 0.6348 0.3714 0.020 Uiso 1 1 calc R . .
C11A C 0.42433(13) 0.74306(7) 0.37339(6) 0.0167(2) Uani 1 1 d . . .
C12A C 0.42212(13) 0.77461(7) 0.44459(6) 0.0185(3) Uani 1 1 d . . .
O12A O 0.35232(12) 0.73242(6) 0.46450(5) 0.0289(2) Uani 1 1 d . . .
C13A C 0.50156(13) 0.85287(7) 0.49277(6) 0.0166(2) Uani 1 1 d . . .
C14A C 0.49605(12) 0.86412(7) 0.55782(6) 0.0164(2) Uani 1 1 d . . .
H14A H 0.4386 0.8261 0.5671 0.020 Uiso 1 1 calc R . .
C15A C 0.57333(12) 0.92988(7) 0.60867(6) 0.0159(2) Uani 1 1 d . . .
C16A C 0.65708(13) 0.98636(7) 0.59562(6) 0.0181(3) Uani 1 1 d . . .
H16A H 0.7120 1.0309 0.6302 0.022 Uiso 1 1 calc R . .
C17A C 0.65915(14) 0.97667(7) 0.53184(7) 0.0197(3) Uani 1 1 d . . .
H17A H 0.7137 1.0163 0.5232 0.024 Uiso 1 1 calc R . .
C18A C 0.58369(13) 0.91048(7) 0.47925(6) 0.0182(3) Uani 1 1 d . . .
C19A C 0.59766(15) 0.90757(8) 0.41244(7) 0.0241(3) Uani 1 1 d . . .
H19A H 0.6594 0.8793 0.3979 0.029 Uiso 1 1 calc R . .
H19B H 0.6348 0.9600 0.4151 0.029 Uiso 1 1 calc R . .
C20A C 0.47109(15) 0.87029(7) 0.36163(7) 0.0233(3) Uani 1 1 d . . .
H20A H 0.4006 0.8851 0.3818 0.028 Uiso 1 1 calc R . .
H20B H 0.4783 0.8889 0.3259 0.028 Uiso 1 1 calc R . .
C21A C 0.43777(13) 0.78545(7) 0.33406(6) 0.0189(3) Uani 1 1 d . . .
C22A C 0.41765(15) 0.74745(8) 0.26683(7) 0.0230(3) Uani 1 1 d . . .
H22A H 0.4266 0.7759 0.2400 0.028 Uiso 1 1 calc R . .
C23A C 0.38497(15) 0.66914(8) 0.23847(7) 0.0221(3) Uani 1 1 d . . .
H23A H 0.3671 0.6440 0.1925 0.027 Uiso 1 1 calc R . .
N24A N 0.57211(11) 0.93865(6) 0.67500(5) 0.0155(2) Uani 1 1 d . . .
C25A C 0.46827(13) 0.94466(7) 0.69581(7) 0.0182(3) Uani 1 1 d . . .
H25A H 0.3972 0.9487 0.6701 0.022 Uiso 1 1 calc R . .
C26A C 0.46578(13) 0.94497(7) 0.76033(6) 0.0174(3) Uani 1 1 d . . .
N27A N 0.57944(10) 0.94194(6) 0.79056(5) 0.0155(2) Uani 1 1 d . . .
C28A C 0.58242(13) 0.93189(7) 0.84690(6) 0.0193(3) Uani 1 1 d . . .
H28A H 0.6606 0.9301 0.8687 0.023 Uiso 1 1 calc R . .
C29A C 0.47478(14) 0.92402(8) 0.87453(7) 0.0244(3) Uani 1 1 d . . .
H29A H 0.4793 0.9155 0.9139 0.029 Uiso 1 1 calc R . .
C30A C 0.36064(14) 0.92862(9) 0.84441(8) 0.0259(3) Uani 1 1 d . . .
H30A H 0.2867 0.9240 0.8630 0.031 Uiso 1 1 calc R . .
C31A C 0.35685(13) 0.94010(8) 0.78666(7) 0.0223(3) Uani 1 1 d . . .
H31A H 0.2807 0.9446 0.7654 0.027 Uiso 1 1 calc R . .
N1B N 0.56333(11) 0.41523(6) 0.17988(5) 0.0165(2) Uani 1 1 d . . .
C2B C 0.57677(13) 0.37160(7) 0.21489(6) 0.0173(3) Uani 1 1 d . . .
C3B C 0.63137(14) 0.31339(8) 0.19546(7) 0.0221(3) Uani 1 1 d . . .
H3B H 0.6388 0.2841 0.2210 0.027 Uiso 1 1 calc R . .
C4B C 0.67519(14) 0.29858(9) 0.13788(7) 0.0259(3) Uani 1 1 d . . .
H4B H 0.7115 0.2583 0.1228 0.031 Uiso 1 1 calc R . .
C5B C 0.66509(15) 0.34329(9) 0.10315(7) 0.0266(3) Uani 1 1 d . . .
H5B H 0.6959 0.3347 0.0640 0.032 Uiso 1 1 calc R . .
C6B C 0.60936(14) 0.40144(8) 0.12555(7) 0.0222(3) Uani 1 1 d . . .
H6B H 0.6040 0.4323 0.1013 0.027 Uiso 1 1 calc R . .
C7B C 0.52778(13) 0.39348(7) 0.27388(6) 0.0171(2) Uani 1 1 d . . .
H7B H 0.5308 0.3682 0.3031 0.021 Uiso 1 1 calc R . .
N8B N 0.47982(10) 0.44919(6) 0.28456(5) 0.0139(2) Uani 1 1 d . . .
C9B C 0.42597(12) 0.46971(7) 0.34146(6) 0.0143(2) Uani 1 1 d . . .
C10B C 0.49748(12) 0.52960(7) 0.39812(6) 0.0143(2) Uani 1 1 d . . .
H10B H 0.5828 0.5573 0.3994 0.017 Uiso 1 1 calc R . .
C11B C 0.44519(12) 0.54987(7) 0.45363(6) 0.0139(2) Uani 1 1 d . . .
C12B C 0.53778(12) 0.61400(7) 0.51184(6) 0.0149(2) Uani 1 1 d . . .
O12B O 0.65290(9) 0.62669(6) 0.51141(5) 0.0239(2) Uani 1 1 d . . .
C13B C 0.50069(12) 0.66549(7) 0.56946(6) 0.0135(2) Uani 1 1 d . . .
C14B C 0.60716(12) 0.72278(7) 0.61571(6) 0.0147(2) Uani 1 1 d . . .
H14B H 0.6922 0.7245 0.6095 0.018 Uiso 1 1 calc R . .
C15B C 0.58935(12) 0.77663(7) 0.67008(6) 0.0141(2) Uani 1 1 d . . .
C16B C 0.46495(12) 0.77264(7) 0.68089(6) 0.0158(2) Uani 1 1 d . . .
H16B H 0.4524 0.8081 0.7190 0.019 Uiso 1 1 calc R . .
C17B C 0.36063(12) 0.71677(7) 0.63570(6) 0.0159(2) Uani 1 1 d . . .
H17B H 0.2763 0.7146 0.6433 0.019 Uiso 1 1 calc R . .
C18B C 0.37497(12) 0.66306(7) 0.57891(6) 0.0141(2) Uani 1 1 d . . .
C19B C 0.25212(12) 0.60658(7) 0.53354(6) 0.0170(2) Uani 1 1 d . . .
H19C H 0.2339 0.6206 0.4958 0.020 Uiso 1 1 calc R . .
H19D H 0.1800 0.6096 0.5564 0.020 Uiso 1 1 calc R . .
C20B C 0.25625(13) 0.52494(7) 0.50874(6) 0.0181(3) Uani 1 1 d . . .
H20C H 0.3045 0.5163 0.5442 0.022 Uiso 1 1 calc R . .
H20D H 0.1671 0.4899 0.4958 0.022 Uiso 1 1 calc R . .
C21B C 0.31967(12) 0.50804(7) 0.45167(6) 0.0156(2) Uani 1 1 d . . .
C22B C 0.24977(13) 0.44771(8) 0.39350(7) 0.0199(3) Uani 1 1 d . . .
H22B H 0.1646 0.4193 0.3917 0.024 Uiso 1 1 calc R . .
C23B C 0.30114(13) 0.42837(7) 0.33858(6) 0.0185(3) Uani 1 1 d . . .
H23B H 0.2519 0.3875 0.2995 0.022 Uiso 1 1 calc R . .
N24B N 0.69496(10) 0.83767(6) 0.71676(5) 0.0138(2) Uani 1 1 d . . .
C25B C 0.78561(12) 0.82199(7) 0.74668(6) 0.0165(2) Uani 1 1 d . . .
H25B H 0.7914 0.7719 0.7343 0.020 Uiso 1 1 calc R . .
C26B C 0.87823(12) 0.88565(7) 0.80043(6) 0.0158(2) Uani 1 1 d . . .
N27B N 0.85147(10) 0.95241(6) 0.81063(5) 0.0149(2) Uani 1 1 d . . .
C28B C 0.91914(13) 1.01290(7) 0.86429(6) 0.0185(3) Uani 1 1 d . . .
H28B H 0.9013 1.0597 0.8720 0.022 Uiso 1 1 calc R . .
C29B C 1.01458(13) 1.00975(8) 0.90911(7) 0.0212(3) Uani 1 1 d . . .
H29B H 1.0589 1.0533 0.9473 0.025 Uiso 1 1 calc R . .
C30B C 1.04425(13) 0.94266(8) 0.89752(7) 0.0210(3) Uani 1 1 d . . .
H30B H 1.1105 0.9399 0.9271 0.025 Uiso 1 1 calc R . .
C31B C 0.97557(13) 0.87925(8) 0.84190(7) 0.0189(3) Uani 1 1 d . . .
H31B H 0.9948 0.8327 0.8325 0.023 Uiso 1 1 calc R . .
N1C N 0.46458(12) 0.52231(6) 0.14253(5) 0.0191(2) Uani 1 1 d . . .
C2C C 0.55748(15) 0.58876(8) 0.15555(7) 0.0239(3) Uani 1 1 d . . .
C3C C 0.56363(18) 0.62665(9) 0.11363(8) 0.0350(4) Uani 1 1 d . . .
H3C H 0.6293 0.6732 0.1242 0.042 Uiso 1 1 calc R . .
C4C C 0.47164(19) 0.59512(10) 0.05567(8) 0.0385(4) Uani 1 1 d . . .
H4C H 0.4726 0.6203 0.0262 0.046 Uiso 1 1 calc R . .
C5C C 0.37852(18) 0.52664(10) 0.04137(7) 0.0332(4) Uani 1 1 d . . .
H5C H 0.3160 0.5036 0.0015 0.040 Uiso 1 1 calc R . .
C6C C 0.37745(15) 0.49199(8) 0.08583(7) 0.0239(3) Uani 1 1 d . . .
H6C H 0.3129 0.4452 0.0759 0.029 Uiso 1 1 calc R . .
C7C C 0.64544(15) 0.61628(8) 0.21836(7) 0.0233(3) Uani 1 1 d . . .
H7C H 0.7152 0.6619 0.2334 0.028 Uiso 1 1 calc R . .
N8C N 0.62343(11) 0.57533(6) 0.25231(5) 0.0169(2) Uani 1 1 d . . .
C9C C 0.71070(12) 0.59903(7) 0.31372(6) 0.0159(2) Uani 1 1 d . . .
C10C C 0.72478(13) 0.66738(7) 0.36365(6) 0.0185(3) Uani 1 1 d . . .
H10C H 0.6795 0.7004 0.3565 0.022 Uiso 1 1 calc R . .
C11C C 0.80525(13) 0.68884(8) 0.42501(6) 0.0185(3) Uani 1 1 d . B .
C12C C 0.79738(18) 0.75985(10) 0.47637(8) 0.0391(4) Uani 1 1 d U . .
O12C O 0.7151(4) 0.7863(3) 0.4621(2) 0.0318(13) Uani 0.3715(2) 1 d PU B 1
O12E O 0.6811(5) 0.7687(3) 0.4704(3) 0.0398(16) Uani 0.3170(5) 1 d PU B 2
O12F O 0.7518(6) 0.8034(3) 0.4528(3) 0.0366(14) Uani 0.3115(6) 1 d PU B 3
C13C C 0.88030(13) 0.80195(8) 0.54444(6) 0.0197(3) Uani 1 1 d . B .
C14C C 0.83140(13) 0.85494(8) 0.58654(7) 0.0202(3) Uani 1 1 d . . .
H14C H 0.7486 0.8582 0.5722 0.024 Uiso 1 1 calc R B .
C15C C 0.90221(12) 0.90250(7) 0.64859(6) 0.0162(2) Uani 1 1 d . B .
C16C C 1.02220(13) 0.89697(8) 0.67050(7) 0.0209(3) Uani 1 1 d . . .
H16C H 1.0713 0.9294 0.7130 0.025 Uiso 1 1 calc R B .
C17C C 1.06919(13) 0.84359(8) 0.62955(7) 0.0208(3) Uani 1 1 d . B .
H17C H 1.1504 0.8393 0.6450 0.025 Uiso 1 1 calc R . .
C18C C 1.00098(13) 0.79586(7) 0.56625(6) 0.0172(2) Uani 1 1 d . . .
C19C C 1.05798(13) 0.73837(8) 0.52571(6) 0.0185(3) Uani 1 1 d . B .
H19E H 1.1367 0.7390 0.5528 0.022 Uiso 1 1 calc R . .
H19F H 1.0834 0.7523 0.4894 0.022 Uiso 1 1 calc R . .
C20C C 0.96208(13) 0.65843(7) 0.49820(6) 0.0176(3) Uani 1 1 d . . .
H20E H 1.0107 0.6211 0.4917 0.021 Uiso 1 1 calc R B .
H20F H 0.9093 0.6529 0.5303 0.021 Uiso 1 1 calc R . .
C21C C 0.87373(12) 0.64053(7) 0.43474(6) 0.0155(2) Uani 1 1 d . B .
C22C C 0.85959(12) 0.57238(7) 0.38293(6) 0.0170(2) Uani 1 1 d . . .
H22C H 0.9070 0.5399 0.3891 0.020 Uiso 1 1 calc R B .
C23C C 0.77889(12) 0.55073(7) 0.32307(6) 0.0168(2) Uani 1 1 d . B .
H23C H 0.7700 0.5038 0.2889 0.020 Uiso 1 1 calc R . .
N24C N 0.85480(10) 0.95935(6) 0.69102(5) 0.0156(2) Uani 1 1 d . . .
C25C C 0.92264(13) 1.02907(8) 0.70731(6) 0.0197(3) Uani 1 1 d . B .
H25C H 0.9992 1.0421 0.6921 0.024 Uiso 1 1 calc R . .
C26C C 0.87596(14) 1.08671(7) 0.75015(6) 0.0196(3) Uani 1 1 d . . .
N27C N 0.76795(11) 1.05742(6) 0.76912(5) 0.0164(2) Uani 1 1 d . B .
C28C C 0.71400(14) 1.10568(7) 0.80658(7) 0.0201(3) Uani 1 1 d . . .
H28C H 0.6384 1.0858 0.8199 0.024 Uiso 1 1 calc R B .
C29C C 0.76506(16) 1.18397(8) 0.82665(7) 0.0258(3) Uani 1 1 d . B .
H29C H 0.7248 1.2167 0.8534 0.031 Uiso 1 1 calc R . .
C30C C 0.87432(18) 1.21370(8) 0.80749(8) 0.0307(4) Uani 1 1 d . . .
H30C H 0.9099 1.2670 0.8206 0.037 Uiso 1 1 calc R B .
C31C C 0.93188(17) 1.16420(8) 0.76845(8) 0.0282(3) Uani 1 1 d . B .
H31C H 1.0076 1.1831 0.7547 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.93239(3) 0.302451(17) 0.288380(15) 0.01761(6) Uani 1 1 d U . .
O1 O 0.91116(12) 0.36586(6) 0.27541(6) 0.0340(3) Uani 1 1 d U . .
O2 O 0.95123(11) 0.32053(7) 0.35743(5) 0.0309(3) Uani 1 1 d U . .
O3 O 1.04552(10) 0.28769(6) 0.26642(6) 0.0286(2) Uani 1 1 d U . .
O4 O 0.82162(10) 0.23591(6) 0.25488(5) 0.0267(2) Uani 1 1 d U . .
Cl2 Cl 0.78051(4) 0.14891(2) 0.993626(17) 0.02180(9) Uani 0.9542(12) 1 d PDU C
4
O5 O 0.75998(15) 0.21821(7) 0.99299(7) 0.0420(3) Uani 0.9542(12) 1 d PDU C 4
O6 O 0.91246(13) 0.15139(10) 0.99096(8) 0.0436(4) Uani 0.9542(12) 1 d PDU C 4
O7 O 0.75641(14) 0.14237(8) 1.05345(6) 0.0389(3) Uani 0.9542(12) 1 d PDU C 4
O8 O 0.69712(14) 0.08553(8) 0.93868(7) 0.0438(4) Uani 0.9542(12) 1 d PDU C 4
Cl2D Cl 0.7627(9) 0.1145(6) 0.9928(5) 0.041(2) Uani 0.0458(12) 1 d PDU C 5
O5D O 0.726(3) 0.1646(14) 1.0471(10) 0.0389(3) Uani 0.0458(12) 1 d PDU C 5
O6D O 0.9016(16) 0.144(2) 1.0035(18) 0.0436(4) Uani 0.0458(12) 1 d PDU C 5
O7D O 0.726(3) 0.0410(10) 0.9932(16) 0.077(8) Uani 0.0458(12) 1 d PDU C 5
O8D O 0.713(3) 0.1174(15) 0.9324(9) 0.0438(4) Uani 0.0458(12) 1 d PDU C 5
Cl3 Cl 0.07647(10) 0.43430(6) 0.84041(6) 0.0216(2) Uani 0.559(3) 1 d PDU D 4
O9 O 0.0811(4) 0.4692(2) 0.79306(17) 0.0312(8) Uani 0.559(3) 1 d PDU D 4
O10 O 0.1793(4) 0.4800(3) 0.89554(18) 0.0638(13) Uani 0.559(3) 1 d PDU D 4
O11 O 0.1024(4) 0.3620(2) 0.8133(2) 0.0562(12) Uani 0.559(3) 1 d PDU D 4
O12 O -0.0522(3) 0.4159(2) 0.8490(2) 0.0441(9) Uani 0.559(3) 1 d PDU D 4
Cl3D Cl 0.0724(2) 0.43948(13) 0.84871(12) 0.0475(6) Uani 0.441(3) 1 d PDU D 5
O9D O 0.0975(7) 0.4697(3) 0.8006(3) 0.0492(16) Uani 0.441(3) 1 d PDU D 5
O10D O 0.1472(6) 0.4925(4) 0.9106(2) 0.0696(19) Uani 0.441(3) 1 d PDU D 5
O11D O 0.0963(7) 0.3692(3) 0.8336(4) 0.076(2) Uani 0.441(3) 1 d PDU D 5
O12D O -0.0552(5) 0.4331(4) 0.8590(3) 0.0634(16) Uani 0.441(3) 1 d PDU D 5
Cl4 Cl 0.28821(13) 0.11361(8) 0.76910(7) 0.0266(3) Uani 0.511(3) 1 d PDU E 4
O13 O 0.2032(4) 0.0803(3) 0.8033(2) 0.0336(10) Uani 0.511(3) 1 d PDU E 4
O14 O 0.2641(4) 0.0597(3) 0.7051(2) 0.0555(14) Uani 0.511(3) 1 d PDU E 4
O15 O 0.4177(4) 0.1359(3) 0.8036(3) 0.0759(14) Uani 0.511(3) 1 d PDU E 4
O16 O 0.2564(5) 0.1764(3) 0.7620(3) 0.0674(12) Uani 0.511(3) 1 d PDU E 4
Cl4D Cl 0.29700(17) 0.11249(9) 0.77998(10) 0.0387(4) Uani 0.489(3) 1 d PDU E 5
O13D O 0.2096(5) 0.0737(3) 0.8095(3) 0.0439(13) Uani 0.489(3) 1 d PDU E 5
O14D O 0.2873(7) 0.0641(3) 0.7146(3) 0.0672(17) Uani 0.489(3) 1 d PDU E 5
O15D O 0.4275(4) 0.1254(3) 0.8092(3) 0.0655(17) Uani 0.489(3) 1 d PDU E 5
O16D O 0.2759(5) 0.1831(2) 0.7876(3) 0.0666(16) Uani 0.489(3) 1 d PDU E 5
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
C3T C1T C2T 120.3(5) 2_756
C3T C1T H1T 119.8 2_756
C2T C1T H1T 119.8 .
C3T C2T C1T 118.4(6) .
C3T C2T H2T 120.8 .
C1T C2T H2T 120.8 .
C1T C3T C2T 121.3(7) 2_756
C1T C3T H3T 119.4 2_756
C2T C3T H3T 119.4 .
N1U C2U C3U 174.1(16) .
C2U C3U H3D 109.5 .
C2U C3U H3E 109.5 .
H3D C3U H3E 109.5 .
C2U C3U H3F 109.5 .
H3D C3U H3F 109.5 .
H3E C3U H3F 109.5 .
N1S C2S C3S 175.6(3) .
C2S C3S H3G 109.5 .
C2S C3S H3H 109.5 .
H3G C3S H3H 109.5 .
C2S C3S H3I 109.5 .
H3G C3S H3I 109.5 .
H3H C3S H3I 109.5 .
N4S C5S C6S 178.8(3) .
C5S C6S H6D 109.5 .
C5S C6S H6E 109.5 .
H6D C6S H6E 109.5 .
C5S C6S H6F 109.5 .
H6D C6S H6F 109.5 .
H6E C6S H6F 109.5 .
N7S C8S C9S 177.7(3) .
C8S C9S H9A 109.5 .
C8S C9S H9B 109.5 .
H9A C9S H9B 109.5 .
C8S C9S H9C 109.5 .
H9A C9S H9C 109.5 .
H9B C9S H9C 109.5 .
N10S C11S C12S 179.6(2) .
C11S C12S H12A 109.5 .
C11S C12S H12B 109.5 .
H12A C12S H12B 109.5 .
C11S C12S H12C 109.5 .
H12A C12S H12C 109.5 .
H12B C12S H12C 109.5 .
H3W O4T H4W 104.2(16) .
H1W O4U H2W 104.3(17) .
N8B Fe1 N1B 81.03(5) .
N8B Fe1 N1C 175.55(5) .
N1B Fe1 N1C 94.95(5) .
N8B Fe1 N8C 97.51(4) .
N1B Fe1 N8C 93.32(5) .
N1C Fe1 N8C 80.75(5) .
N8B Fe1 N8A 96.59(5) .
N1B Fe1 N8A 172.26(5) .
N1C Fe1 N8A 87.64(5) .
N8C Fe1 N8A 94.30(5) .
N8B Fe1 N1A 87.46(4) .
N1B Fe1 N1A 92.02(5) .
N1C Fe1 N1A 94.62(5) .
N8C Fe1 N1A 173.21(5) .
N8A Fe1 N1A 80.48(4) .
N24B Fe2 N27A 91.73(5) .
N24B Fe2 N27C 170.62(5) .
N27A Fe2 N27C 94.26(5) .
N24B Fe2 N24A 98.86(4) .
N27A Fe2 N24A 81.01(5) .
N27C Fe2 N24A 89.22(4) .
N24B Fe2 N27B 80.57(4) .
N27A Fe2 N27B 94.72(5) .
N27C Fe2 N27B 91.73(4) .
N24A Fe2 N27B 175.69(5) .
N24B Fe2 N24C 92.98(5) .
N27A Fe2 N24C 175.22(5) .
N27C Fe2 N24C 81.18(5) .
N24A Fe2 N24C 97.42(5) .
N27B Fe2 N24C 86.88(5) .
C6A N1A C2A 117.04(11) .
C6A N1A Fe1 128.96(10) .
C2A N1A Fe1 113.98(8) .
N1A C2A C3A 123.70(12) .
N1A C2A C7A 113.27(11) .
C3A C2A C7A 123.02(13) .
C2A C3A C4A 118.25(13) .
C2A C3A H3A 120.9 .
C4A C3A H3A 120.9 .
C5A C4A C3A 118.66(13) .
C5A C4A H4A 120.7 .
C3A C4A H4A 120.7 .
C4A C5A C6A 119.82(12) .
C4A C5A H5A 120.1 .
C6A C5A H5A 120.1 .
N1A C6A C5A 122.52(13) .
N1A C6A H6A 118.7 .
C5A C6A H6A 118.7 .
N8A C7A C2A 116.85(12) .
N8A C7A H7A 121.6 .
C2A C7A H7A 121.6 .
C7A N8A C9A 115.78(11) .
C7A N8A Fe1 115.34(9) .
C9A N8A Fe1 127.75(9) .
C10A C9A C23A 120.54(12) .
C10A C9A N8A 121.73(12) .
C23A C9A N8A 117.69(11) .
C9A C10A C11A 120.00(12) .
C9A C10A H10A 120.0 .
C11A C10A H10A 120.0 .
C21A C11A C10A 119.57(12) .
C21A C11A C12A 124.77(11) .
C10A C11A C12A 115.29(12) .
O12A C12A C11A 116.55(11) .
O12A C12A C13A 118.31(12) .
C11A C12A C13A 125.12(12) .
C14A C13A C18A 119.26(11) .
C14A C13A C12A 113.57(12) .
C18A C13A C12A 127.00(12) .
C15A C14A C13A 120.98(12) .
C15A C14A H14A 119.5 .
C13A C14A H14A 119.5 .
C14A C15A C16A 119.97(12) .
C14A C15A N24A 120.32(12) .
C16A C15A N24A 119.64(11) .
C17A C16A C15A 119.13(11) .
C17A C16A H16A 120.4 .
C15A C16A H16A 120.4 .
C16A C17A C18A 122.42(13) .
C16A C17A H17A 118.8 .
C18A C17A H17A 118.8 .
C17A C18A C13A 118.18(12) .
C17A C18A C19A 116.40(12) .
C13A C18A C19A 125.42(11) .
C18A C19A C20A 113.90(13) .
C18A C19A H19A 108.8 .
C20A C19A H19A 108.8 .
C18A C19A H19B 108.8 .
C20A C19A H19B 108.8 .
H19A C19A H19B 107.7 .
C21A C20A C19A 111.88(12) .
C21A C20A H20A 109.2 .
C19A C20A H20A 109.2 .
C21A C20A H20B 109.2 .
C19A C20A H20B 109.2 .
H20A C20A H20B 107.9 .
C22A C21A C11A 119.01(12) .
C22A C21A C20A 118.73(12) .
C11A C21A C20A 122.25(12) .
C23A C22A C21A 121.38(13) .
C23A C22A H22A 119.3 .
C21A C22A H22A 119.3 .
C22A C23A C9A 119.34(12) .
C22A C23A H23A 120.3 .
C9A C23A H23A 120.3 .
C25A N24A C15A 118.29(11) .
C25A N24A Fe2 114.82(9) .
C15A N24A Fe2 126.86(9) .
N24A C25A C26A 116.55(12) .
N24A C25A H25A 121.7 .
C26A C25A H25A 121.7 .
N27A C26A C31A 122.53(13) .
N27A C26A C25A 112.82(12) .
C31A C26A C25A 124.26(12) .
C28A N27A C26A 117.87(12) .
C28A N27A Fe2 128.06(9) .
C26A N27A Fe2 113.93(9) .
N27A C28A C29A 122.14(13) .
N27A C28A H28A 118.9 .
C29A C28A H28A 118.9 .
C30A C29A C28A 119.78(14) .
C30A C29A H29A 120.1 .
C28A C29A H29A 120.1 .
C31A C30A C29A 118.63(14) .
C31A C30A H30A 120.7 .
C29A C30A H30A 120.7 .
C26A C31A C30A 118.99(13) .
C26A C31A H31A 120.5 .
C30A C31A H31A 120.5 .
C6B N1B C2B 117.36(12) .
C6B N1B Fe1 128.55(10) .
C2B N1B Fe1 113.95(9) .
N1B C2B C3B 123.06(13) .
N1B C2B C7B 112.45(11) .
C3B C2B C7B 124.49(13) .
C2B C3B C4B 118.63(14) .
C2B C3B H3B 120.7 .
C4B C3B H3B 120.7 .
C5B C4B C3B 118.79(14) .
C5B C4B H4B 120.6 .
C3B C4B H4B 120.6 .
C4B C5B C6B 119.78(14) .
C4B C5B H5B 120.1 .
C6B C5B H5B 120.1 .
N1B C6B C5B 122.33(14) .
N1B C6B H6B 118.8 .
C5B C6B H6B 118.8 .
N8B C7B C2B 116.34(12) .
N8B C7B H7B 121.8 .
C2B C7B H7B 121.8 .
C7B N8B C9B 117.14(11) .
C7B N8B Fe1 115.52(9) .
C9B N8B Fe1 126.69(8) .
C10B C9B C23B 120.61(12) .
C10B C9B N8B 120.46(11) .
C23B C9B N8B 118.93(11) .
C9B C10B C11B 120.61(12) .
C9B C10B H10B 119.7 .
C11B C10B H10B 119.7 .
C10B C11B C21B 119.41(11) .
C10B C11B C12B 113.76(11) .
C21B C11B C12B 126.72(11) .
O12B C12B C11B 116.93(11) .
O12B C12B C13B 117.31(11) .
C11B C12B C13B 125.72(11) .
C18B C13B C14B 119.43(11) .
C18B C13B C12B 126.94(11) .
C14B C13B C12B 113.58(11) .
C15B C14B C13B 120.81(12) .
C15B C14B H14B 119.6 .
C13B C14B H14B 119.6 .
C14B C15B C16B 119.89(11) .
C14B C15B N24B 122.39(11) .
C16B C15B N24B 117.73(11) .
C17B C16B C15B 119.39(12) .
C17B C16B H16B 120.3 .
C15B C16B H16B 120.3 .
C16B C17B C18B 122.14(12) .
C16B C17B H17B 118.9 .
C18B C17B H17B 118.9 .
C17B C18B C13B 118.27(11) .
C17B C18B C19B 116.06(11) .
C13B C18B C19B 125.67(11) .
C18B C19B C20B 113.80(11) .
C18B C19B H19C 108.8 .
C20B C19B H19C 108.8 .
C18B C19B H19D 108.8 .
C20B C19B H19D 108.8 .
H19C C19B H19D 107.7 .
C21B C20B C19B 111.48(11) .
C21B C20B H20C 109.3 .
C19B C20B H20C 109.3 .
C21B C20B H20D 109.3 .
C19B C20B H20D 109.3 .
H20C C20B H20D 108.0 .
C22B C21B C11B 118.54(12) .
C22B C21B C20B 118.23(12) .
C11B C21B C20B 123.22(11) .
C23B C22B C21B 121.90(12) .
C23B C22B H22B 119.1 .
C21B C22B H22B 119.1 .
C22B C23B C9B 118.92(11) .
C22B C23B H23B 120.5 .
C9B C23B H23B 120.5 .
C25B N24B C15B 119.07(11) .
C25B N24B Fe2 115.27(8) .
C15B N24B Fe2 125.67(8) .
N24B C25B C26B 116.02(11) .
N24B C25B H25B 122.0 .
C26B C25B H25B 122.0 .
N27B C26B C31B 122.55(11) .
N27B C26B C25B 112.63(11) .
C31B C26B C25B 124.48(12) .
C28B N27B C26B 117.93(11) .
C28B N27B Fe2 128.41(9) .
C26B N27B Fe2 113.65(8) .
N27B C28B C29B 122.48(13) .
N27B C28B H28B 118.8 .
C29B C28B H28B 118.8 .
C30B C29B C28B 119.39(12) .
C30B C29B H29B 120.3 .
C28B C29B H29B 120.3 .
C29B C30B C31B 119.04(13) .
C29B C30B H30B 120.5 .
C31B C30B H30B 120.5 .
C26B C31B C30B 118.54(12) .
C26B C31B H31B 120.7 .
C30B C31B H31B 120.7 .
C6C N1C C2C 118.08(12) .
C6C N1C Fe1 127.41(10) .
C2C N1C Fe1 114.26(9) .
N1C C2C C3C 122.66(13) .
N1C C2C C7C 113.11(12) .
C3C C2C C7C 124.20(13) .
C2C C3C C4C 118.53(15) .
C2C C3C H3C 120.7 .
C4C C3C H3C 120.7 .
C5C C4C C3C 119.17(15) .
C5C C4C H4C 120.4 .
C3C C4C H4C 120.4 .
C4C C5C C6C 119.26(14) .
C4C C5C H5C 120.4 .
C6C C5C H5C 120.4 .
N1C C6C C5C 122.28(14) .
N1C C6C H6C 118.9 .
C5C C6C H6C 118.9 .
N8C C7C C2C 116.22(12) .
N8C C7C H7C 121.9 .
C2C C7C H7C 121.9 .
C7C N8C C9C 118.07(11) .
C7C N8C Fe1 115.27(9) .
C9C N8C Fe1 126.63(9) .
C10C C9C C23C 120.14(12) .
C10C C9C N8C 120.99(12) .
C23C C9C N8C 118.84(11) .
C9C C10C C11C 121.00(13) .
C9C C10C H10C 119.5 .
C11C C10C H10C 119.5 .
C21C C11C C10C 119.11(12) .
C21C C11C C12C 126.15(12) .
C10C C11C C12C 114.44(12) .
O12C C12C O12F 25.5(3) .
O12C C12C O12E 24.0(4) .
O12F C12C O12E 49.4(4) .
O12C C12C C11C 116.8(3) .
O12F C12C C11C 113.8(3) .
O12E C12C C11C 113.6(3) .
O12C C12C C13C 115.9(3) .
O12F C12C C13C 113.5(3) .
O12E C12C C13C 114.0(3) .
C11C C12C C13C 127.38(13) .
C18C C13C C14C 119.46(12) .
C18C C13C C12C 126.02(13) .
C14C C13C C12C 114.37(12) .
C15C C14C C13C 120.93(12) .
C15C C14C H14C 119.5 .
C13C C14C H14C 119.5 .
C14C C15C C16C 119.92(12) .
C14C C15C N24C 121.12(12) .
C16C C15C N24C 118.95(11) .
C17C C16C C15C 119.17(12) .
C17C C16C H16C 120.4 .
C15C C16C H16C 120.4 .
C16C C17C C18C 122.14(13) .
C16C C17C H17C 118.9 .
C18C C17C H17C 118.9 .
C17C C18C C13C 118.34(12) .
C17C C18C C19C 118.53(12) .
C13C C18C C19C 123.08(11) .
C18C C19C C20C 111.55(11) .
C18C C19C H19E 109.3 .
C20C C19C H19E 109.3 .
C18C C19C H19F 109.3 .
C20C C19C H19F 109.3 .
H19E C19C H19F 108.0 .
C21C C20C C19C 113.20(11) .
C21C C20C H20E 108.9 .
C19C C20C H20E 108.9 .
C21C C20C H20F 108.9 .
C19C C20C H20F 108.9 .
H20E C20C H20F 107.8 .
C22C C21C C11C 118.65(11) .
C22C C21C C20C 118.25(12) .
C11C C21C C20C 123.10(11) .
C23C C22C C21C 122.22(12) .
C23C C22C H22C 118.9 .
C21C C22C H22C 118.9 .
C22C C23C C9C 118.85(12) .
C22C C23C H23C 120.6 .
C9C C23C H23C 120.6 .
C25C N24C C15C 116.24(12) .
C25C N24C Fe2 113.73(9) .
C15C N24C Fe2 129.13(9) .
N24C C25C C26C 116.67(13) .
N24C C25C H25C 121.7 .
C26C C25C H25C 121.7 .
N27C C26C C31C 122.49(13) .
N27C C26C C25C 113.45(11) .
C31C C26C C25C 124.02(14) .
C28C N27C C26C 118.26(12) .
C28C N27C Fe2 127.87(10) .
C26C N27C Fe2 113.77(9) .
N27C C28C C29C 122.19(14) .
N27C C28C H28C 118.9 .
C29C C28C H28C 118.9 .
C30C C29C C28C 119.61(14) .
C30C C29C H29C 120.2 .
C28C C29C H29C 120.2 .
C29C C30C C31C 118.96(14) .
C29C C30C H30C 120.5 .
C31C C30C H30C 120.5 .
C26C C31C C30C 118.48(15) .
C26C C31C H31C 120.8 .
C30C C31C H31C 120.8 .
O1 Cl1 O3 109.54(7) .
O1 Cl1 O2 108.95(8) .
O3 Cl1 O2 109.53(7) .
O1 Cl1 O4 109.93(7) .
O3 Cl1 O4 109.51(7) .
O2 Cl1 O4 109.37(7) .
O8 Cl2 O7 111.08(10) .
O8 Cl2 O6 108.75(9) .
O7 Cl2 O6 108.69(9) .
O8 Cl2 O5 110.13(10) .
O7 Cl2 O5 108.24(8) .
O6 Cl2 O5 109.93(10) .
O7D Cl2D O8D 113.3(16) .
O7D Cl2D O6D 111(2) .
O8D Cl2D O6D 105.2(18) .
O7D Cl2D O5D 108.5(18) .
O8D Cl2D O5D 112.4(16) .
O6D Cl2D O5D 106.0(17) .
O12 Cl3 O10 119.5(3) .
O12 Cl3 O9 107.9(3) .
O10 Cl3 O9 109.0(3) .
O12 Cl3 O11 105.4(2) .
O10 Cl3 O11 105.5(3) .
O9 Cl3 O11 109.0(3) .
O11D Cl3D O9D 111.5(5) .
O11D Cl3D O10D 111.2(5) .
O9D Cl3D O10D 109.7(4) .
O11D Cl3D O12D 110.5(4) .
O9D Cl3D O12D 112.2(4) .
O10D Cl3D O12D 101.3(4) .
O14 Cl4 O16 105.0(3) .
O14 Cl4 O15 113.6(3) .
O16 Cl4 O15 110.8(3) .
O14 Cl4 O13 107.5(3) .
O16 Cl4 O13 110.9(3) .
O15 Cl4 O13 109.0(3) .
Cl4 O16 H3W 131.2(14) .
O16D Cl4D O14D 115.0(4) .
O16D Cl4D O15D 109.4(3) .
O14D Cl4D O15D 102.1(4) .
O16D Cl4D O13D 109.5(4) .
O14D Cl4D O13D 110.0(3) .
O15D Cl4D O13D 110.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1T C3T 1.364(13) 2_756
C1T C2T 1.374(6) .
C1T H1T 0.9500 .
C2T C3T 1.368(9) .
C2T H2T 0.9500 .
C3T C1T 1.364(13) 2_756
C3T H3T 0.9500 .
N1U C2U 1.118(12) .
C2U C3U 1.410(12) .
C3U H3D 0.9800 .
C3U H3E 0.9800 .
C3U H3F 0.9800 .
N1S C2S 1.123(3) .
C2S C3S 1.444(3) .
C3S H3G 0.9800 .
C3S H3H 0.9800 .
C3S H3I 0.9800 .
N4S C5S 1.149(3) .
C5S C6S 1.452(3) .
C6S H6D 0.9800 .
C6S H6E 0.9800 .
C6S H6F 0.9800 .
N7S C8S 1.110(3) .
C8S C9S 1.430(3) .
C9S H9A 0.9800 .
C9S H9B 0.9800 .
C9S H9C 0.9800 .
N10S C11S 1.123(3) .
C11S C12S 1.451(4) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
O4T H3W 0.852(10) .
O4T H4W 0.851(10) .
O4U H1W 0.851(10) .
O4U H2W 0.851(10) .
Fe1 N8B 1.9508(11) .
Fe1 N1B 1.9695(11) .
Fe1 N1C 1.9701(12) .
Fe1 N8C 1.9784(11) .
Fe1 N8A 1.9894(12) .
Fe1 N1A 1.9974(11) .
Fe2 N24B 1.9636(11) .
Fe2 N27A 1.9681(12) .
Fe2 N27C 1.9682(11) .
Fe2 N24A 1.9704(11) .
Fe2 N27B 1.9780(11) .
Fe2 N24C 1.9958(12) .
N1A C6A 1.3412(16) .
N1A C2A 1.3658(18) .
C2A C3A 1.3810(18) .
C2A C7A 1.4510(17) .
C3A C4A 1.3948(19) .
C3A H3A 0.9500 .
C4A C5A 1.381(2) .
C4A H4A 0.9500 .
C5A C6A 1.3919(19) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A N8A 1.2885(17) .
C7A H7A 0.9500 .
N8A C9A 1.4438(16) .
C9A C10A 1.3852(18) .
C9A C23A 1.3917(19) .
C10A C11A 1.4092(17) .
C10A H10A 0.9500 .
C11A C21A 1.4022(19) .
C11A C12A 1.5057(19) .
C12A O12A 1.2212(18) .
C12A C13A 1.5125(17) .
C13A C14A 1.4074(19) .
C13A C18A 1.4079(19) .
C14A C15A 1.3874(16) .
C14A H14A 0.9500 .
C15A C16A 1.3943(19) .
C15A N24A 1.4376(17) .
C16A C17A 1.379(2) .
C16A H16A 0.9500 .
C17A C18A 1.4034(17) .
C17A H17A 0.9500 .
C18A C19A 1.504(2) .
C19A C20A 1.525(2) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.4999(18) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.3959(19) .
C22A C23A 1.3845(18) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
N24A C25A 1.2916(18) .
C25A C26A 1.446(2) .
C25A H25A 0.9500 .
C26A N27A 1.3713(17) .
C26A C31A 1.385(2) .
N27A C28A 1.3407(18) .
C28A C29A 1.390(2) .
C28A H28A 0.9500 .
C29A C30A 1.389(2) .
C29A H29A 0.9500 .
C30A C31A 1.385(2) .
C30A H30A 0.9500 .
C31A H31A 0.9500 .
N1B C6B 1.3368(18) .
N1B C2B 1.3678(18) .
C2B C3B 1.3829(19) .
C2B C7B 1.4495(19) .
C3B C4B 1.389(2) .
C3B H3B 0.9500 .
C4B C5B 1.374(2) .
C4B H4B 0.9500 .
C5B C6B 1.397(2) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B N8B 1.2908(17) .
C7B H7B 0.9500 .
N8B C9B 1.4380(17) .
C9B C10B 1.3828(16) .
C9B C23B 1.3891(18) .
C10B C11B 1.4016(18) .
C10B H10B 0.9500 .
C11B C21B 1.4042(18) .
C11B C12B 1.5060(16) .
C12B O12B 1.2237(16) .
C12B C13B 1.5106(17) .
C13B C18B 1.4062(18) .
C13B C14B 1.4089(16) .
C14B C15B 1.3843(17) .
C14B H14B 0.9500 .
C15B C16B 1.3964(18) .
C15B N24B 1.4347(15) .
C16B C17B 1.3777(17) .
C16B H16B 0.9500 .
C17B C18B 1.4021(17) .
C17B H17B 0.9500 .
C18B C19B 1.5034(17) .
C19B C20B 1.5245(18) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.4992(19) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.4013(17) .
C22B C23B 1.383(2) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
N24B C25B 1.2917(17) .
C25B C26B 1.4547(17) .
C25B H25B 0.9500 .
C26B N27B 1.3652(16) .
C26B C31B 1.3907(18) .
N27B C28B 1.3409(16) .
C28B C29B 1.3923(19) .
C28B H28B 0.9500 .
C29B C30B 1.383(2) .
C29B H29B 0.9500 .
C30B C31B 1.3926(18) .
C30B H30B 0.9500 .
C31B H31B 0.9500 .
N1C C6C 1.3438(17) .
N1C C2C 1.3599(18) .
C2C C3C 1.383(2) .
C2C C7C 1.4543(19) .
C3C C4C 1.389(2) .
C3C H3C 0.9500 .
C4C C5C 1.384(2) .
C4C H4C 0.9500 .
C5C C6C 1.386(2) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C N8C 1.2851(18) .
C7C H7C 0.9500 .
N8C C9C 1.4375(16) .
C9C C10C 1.3838(18) .
C9C C23C 1.3973(19) .
C10C C11C 1.4104(18) .
C10C H10C 0.9500 .
C11C C21C 1.4023(19) .
C11C C12C 1.505(2) .
C12C O12C 1.209(6) .
C12C O12F 1.313(7) .
C12C O12E 1.323(6) .
C12C C13C 1.5127(19) .
C13C C18C 1.4022(18) .
C13C C14C 1.4062(19) .
C14C C15C 1.3852(17) .
C14C H14C 0.9500 .
C15C C16C 1.3912(19) .
C15C N24C 1.4465(16) .
C16C C17C 1.3859(19) .
C16C H16C 0.9500 .
C17C C18C 1.3984(17) .
C17C H17C 0.9500 .
C18C C19C 1.5048(18) .
C19C C20C 1.5291(18) .
C19C H19E 0.9900 .
C19C H19F 0.9900 .
C20C C21C 1.5026(17) .
C20C H20E 0.9900 .
C20C H20F 0.9900 .
C21C C22C 1.4011(17) .
C22C C23C 1.3838(18) .
C22C H22C 0.9500 .
C23C H23C 0.9500 .
N24C C25C 1.2903(17) .
C25C C26C 1.4555(19) .
C25C H25C 0.9500 .
C26C N27C 1.3621(19) .
C26C C31C 1.3884(19) .
N27C C28C 1.3400(17) .
C28C C29C 1.3918(19) .
C28C H28C 0.9500 .
C29C C30C 1.378(2) .
C29C H29C 0.9500 .
C30C C31C 1.397(2) .
C30C H30C 0.9500 .
C31C H31C 0.9500 .
Cl1 O1 1.4394(12) .
Cl1 O3 1.4396(11) .
Cl1 O2 1.4409(11) .
Cl1 O4 1.4460(10) .
Cl2 O8 1.4287(13) .
Cl2 O7 1.4361(13) .
Cl2 O6 1.4403(15) .
Cl2 O5 1.4404(14) .
Cl2D O7D 1.407(16) .
Cl2D O8D 1.425(16) .
Cl2D O6D 1.446(16) .
Cl2D O5D 1.450(15) .
Cl3 O12 1.417(4) .
Cl3 O10 1.424(4) .
Cl3 O9 1.446(4) .
Cl3 O11 1.457(4) .
Cl3D O11D 1.404(7) .
Cl3D O9D 1.420(6) .
Cl3D O10D 1.421(5) .
Cl3D O12D 1.422(6) .
Cl4 O14 1.410(4) .
Cl4 O16 1.417(5) .
Cl4 O15 1.418(4) .
Cl4 O13 1.445(5) .
O16 H3W 1.34(2) .
Cl4D O16D 1.421(4) .
Cl4D O14D 1.423(5) .
Cl4D O15D 1.424(5) .
Cl4D O13D 1.437(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4T H3W O16 0.852(10) 1.34(2) 2.129(7) 151(4) .
O4T H3W O16D 0.852(10) 1.86(2) 2.610(8) 146(4) .
O4T H3W Cl4 0.852(10) 2.512(14) 3.347(6) 167(3) .
O4T H3W Cl4D 0.852(10) 2.743(15) 3.576(6) 166(3) .
O4T H4W N1U 0.851(10) 2.17(2) 2.985(13) 162(4) 2_656
O4U H1W O5 0.851(10) 1.88(2) 2.721(15) 170(4) .
O4U H2W O15D 0.851(10) 2.14(6) 2.872(14) 144(9) .
O4U H2W O15 0.851(10) 2.20(6) 2.890(14) 139(8) .
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_4
C3T C1T C2T C3T -1.0(13) 2_756 .
C1T C2T C3T C1T 1.0(13) . 2_756
N8B Fe1 N1A C6A -81.78(12) . .
N1B Fe1 N1A C6A -0.86(12) . .
N1C Fe1 N1A C6A 94.27(12) . .
N8C Fe1 N1A C6A 141.0(4) . .
N8A Fe1 N1A C6A -178.90(12) . .
N8B Fe1 N1A C2A 96.39(9) . .
N1B Fe1 N1A C2A 177.32(9) . .
N1C Fe1 N1A C2A -87.55(10) . .
N8C Fe1 N1A C2A -40.8(4) . .
N8A Fe1 N1A C2A -0.72(9) . .
C6A N1A C2A C3A -0.6(2) . .
Fe1 N1A C2A C3A -179.06(11) . .
C6A N1A C2A C7A -179.29(12) . .
Fe1 N1A C2A C7A 2.30(14) . .
N1A C2A C3A C4A 0.8(2) . .
C7A C2A C3A C4A 179.33(13) . .
C2A C3A C4A C5A -0.6(2) . .
C3A C4A C5A C6A 0.2(2) . .
C2A N1A C6A C5A 0.27(19) . .
Fe1 N1A C6A C5A 178.40(10) . .
C4A C5A C6A N1A -0.1(2) . .
N1A C2A C7A N8A -3.41(18) . .
C3A C2A C7A N8A 177.93(13) . .
C2A C7A N8A C9A 171.63(11) . .
C2A C7A N8A Fe1 2.83(16) . .
N8B Fe1 N8A C7A -87.49(10) . .
N1B Fe1 N8A C7A -15.9(4) . .
N1C Fe1 N8A C7A 93.89(10) . .
N8C Fe1 N8A C7A 174.43(10) . .
N1A Fe1 N8A C7A -1.19(10) . .
N8B Fe1 N8A C9A 105.29(11) . .
N1B Fe1 N8A C9A 176.9(3) . .
N1C Fe1 N8A C9A -73.32(11) . .
N8C Fe1 N8A C9A 7.21(11) . .
N1A Fe1 N8A C9A -168.41(11) . .
C7A N8A C9A C10A 91.78(16) . .
Fe1 N8A C9A C10A -101.04(14) . .
C7A N8A C9A C23A -85.89(16) . .
Fe1 N8A C9A C23A 81.28(15) . .
C23A C9A C10A C11A -1.1(2) . .
N8A C9A C10A C11A -178.70(12) . .
C9A C10A C11A C21A -2.3(2) . .
C9A C10A C11A C12A 171.03(12) . .
C21A C11A C12A O12A 145.50(15) . .
C10A C11A C12A O12A -27.49(19) . .
C21A C11A C12A C13A -36.2(2) . .
C10A C11A C12A C13A 150.86(13) . .
O12A C12A C13A C14A 7.27(19) . .
C11A C12A C13A C14A -171.05(12) . .
O12A C12A C13A C18A -177.53(14) . .
C11A C12A C13A C18A 4.2(2) . .
C18A C13A C14A C15A -2.1(2) . .
C12A C13A C14A C15A 173.46(12) . .
C13A C14A C15A C16A 0.7(2) . .
C13A C14A C15A N24A -176.38(12) . .
C14A C15A C16A C17A 1.7(2) . .
N24A C15A C16A C17A 178.78(12) . .
C15A C16A C17A C18A -2.7(2) . .
C16A C17A C18A C13A 1.2(2) . .
C16A C17A C18A C19A -179.09(14) . .
C14A C13A C18A C17A 1.24(19) . .
C12A C13A C18A C17A -173.73(13) . .
C14A C13A C18A C19A -178.48(13) . .
C12A C13A C18A C19A 6.6(2) . .
C17A C18A C19A C20A -141.42(13) . .
C13A C18A C19A C20A 38.3(2) . .
C18A C19A C20A C21A -82.86(16) . .
C10A C11A C21A C22A 2.9(2) . .
C12A C11A C21A C22A -169.80(14) . .
C10A C11A C21A C20A -178.05(13) . .
C12A C11A C21A C20A 9.2(2) . .
C19A C20A C21A C22A -123.65(15) . .
C19A C20A C21A C11A 57.31(19) . .
C11A C21A C22A C23A -0.1(2) . .
C20A C21A C22A C23A -179.13(14) . .
C21A C22A C23A C9A -3.4(2) . .
C10A C9A C23A C22A 3.9(2) . .
N8A C9A C23A C22A -178.37(13) . .
C14A C15A N24A C25A -67.58(16) . .
C16A C15A N24A C25A 115.38(14) . .
C14A C15A N24A Fe2 114.72(12) . .
C16A C15A N24A Fe2 -62.33(15) . .
N24B Fe2 N24A C25A 99.00(10) . .
N27A Fe2 N24A C25A 8.65(9) . .
N27C Fe2 N24A C25A -85.79(10) . .
N27B Fe2 N24A C25A 17.0(6) . .
N24C Fe2 N24A C25A -166.79(9) . .
N24B Fe2 N24A C15A -83.22(10) . .
N27A Fe2 N24A C15A -173.58(10) . .
N27C Fe2 N24A C15A 91.99(10) . .
N27B Fe2 N24A C15A -165.2(5) . .
N24C Fe2 N24A C15A 10.99(10) . .
C15A N24A C25A C26A 173.40(11) . .
Fe2 N24A C25A C26A -8.62(15) . .
N24A C25A C26A N27A 2.65(16) . .
N24A C25A C26A C31A -170.40(13) . .
C31A C26A N27A C28A 1.76(18) . .
C25A C26A N27A C28A -171.42(11) . .
C31A C26A N27A Fe2 177.77(10) . .
C25A C26A N27A Fe2 4.59(13) . .
N24B Fe2 N27A C28A 69.79(11) . .
N27C Fe2 N27A C28A -102.98(11) . .
N24A Fe2 N27A C28A 168.49(11) . .
N27B Fe2 N27A C28A -10.88(11) . .
N24C Fe2 N27A C28A -120.2(5) . .
N24B Fe2 N27A C26A -105.73(9) . .
N27C Fe2 N27A C26A 81.51(9) . .
N24A Fe2 N27A C26A -7.03(9) . .
N27B Fe2 N27A C26A 173.60(9) . .
N24C Fe2 N27A C26A 64.2(5) . .
C26A N27A C28A C29A 0.52(19) . .
Fe2 N27A C28A C29A -174.84(10) . .
N27A C28A C29A C30A -1.8(2) . .
C28A C29A C30A C31A 0.8(2) . .
N27A C26A C31A C30A -2.7(2) . .
C25A C26A C31A C30A 169.68(13) . .
C29A C30A C31A C26A 1.4(2) . .
N8B Fe1 N1B C6B -177.22(12) . .
N1C Fe1 N1B C6B 0.85(12) . .
N8C Fe1 N1B C6B -80.14(12) . .
N8A Fe1 N1B C6B 110.2(3) . .
N1A Fe1 N1B C6B 95.67(12) . .
N8B Fe1 N1B C2B 7.25(9) . .
N1C Fe1 N1B C2B -174.67(9) . .
N8C Fe1 N1B C2B 104.34(9) . .
N8A Fe1 N1B C2B -65.4(4) . .
N1A Fe1 N1B C2B -79.85(9) . .
C6B N1B C2B C3B -2.09(19) . .
Fe1 N1B C2B C3B 173.97(10) . .
C6B N1B C2B C7B 177.85(11) . .
Fe1 N1B C2B C7B -6.09(13) . .
N1B C2B C3B C4B 0.3(2) . .
C7B C2B C3B C4B -179.66(13) . .
C2B C3B C4B C5B 1.3(2) . .
C3B C4B C5B C6B -1.1(2) . .
C2B N1B C6B C5B 2.31(19) . .
Fe1 N1B C6B C5B -173.08(10) . .
C4B C5B C6B N1B -0.8(2) . .
N1B C2B C7B N8B 0.09(16) . .
C3B C2B C7B N8B -179.97(12) . .
C2B C7B N8B C9B 177.54(10) . .
C2B C7B N8B Fe1 6.09(14) . .
N1B Fe1 N8B C7B -7.35(9) . .
N1C Fe1 N8B C7B -32.9(6) . .
N8C Fe1 N8B C7B -99.55(10) . .
N8A Fe1 N8B C7B 165.22(9) . .
N1A Fe1 N8B C7B 85.10(10) . .
N1B Fe1 N8B C9B -177.86(10) . .
N1C Fe1 N8B C9B 156.6(5) . .
N8C Fe1 N8B C9B 89.95(10) . .
N8A Fe1 N8B C9B -5.29(10) . .
N1A Fe1 N8B C9B -85.40(10) . .
C7B N8B C9B C10B 98.26(14) . .
Fe1 N8B C9B C10B -91.37(13) . .
C7B N8B C9B C23B -81.68(15) . .
Fe1 N8B C9B C23B 88.69(13) . .
C23B C9B C10B C11B -0.21(19) . .
N8B C9B C10B C11B 179.85(11) . .
C9B C10B C11B C21B 0.94(19) . .
C9B C10B C11B C12B 177.47(11) . .
C10B C11B C12B O12B -19.97(17) . .
C21B C11B C12B O12B 156.25(14) . .
C10B C11B C12B C13B 157.85(12) . .
C21B C11B C12B C13B -25.9(2) . .
O12B C12B C13B C18B 177.57(13) . .
C11B C12B C13B C18B -0.2(2) . .
O12B C12B C13B C14B 0.35(18) . .
C11B C12B C13B C14B -177.46(12) . .
C18B C13B C14B C15B -0.15(19) . .
C12B C13B C14B C15B 177.30(12) . .
C13B C14B C15B C16B 2.6(2) . .
C13B C14B C15B N24B -177.29(12) . .
C14B C15B C16B C17B -2.7(2) . .
N24B C15B C16B C17B 177.22(12) . .
C15B C16B C17B C18B 0.3(2) . .
C16B C17B C18B C13B 2.1(2) . .
C16B C17B C18B C19B -178.77(12) . .
C14B C13B C18B C17B -2.15(18) . .
C12B C13B C18B C17B -179.23(12) . .
C14B C13B C18B C19B 178.81(12) . .
C12B C13B C18B C19B 1.7(2) . .
C17B C18B C19B C20B -134.13(12) . .
C13B C18B C19B C20B 44.93(18) . .
C18B C19B C20B C21B -83.04(14) . .
C10B C11B C21B C22B -0.96(19) . .
C12B C11B C21B C22B -177.00(13) . .
C10B C11B C21B C20B 179.35(12) . .
C12B C11B C21B C20B 3.3(2) . .
C19B C20B C21B C22B -123.10(13) . .
C19B C20B C21B C11B 56.59(17) . .
C11B C21B C22B C23B 0.3(2) . .
C20B C21B C22B C23B 179.98(13) . .
C21B C22B C23B C9B 0.5(2) . .
C10B C9B C23B C22B -0.5(2) . .
N8B C9B C23B C22B 179.46(12) . .
C14B C15B N24B C25B -59.10(18) . .
C16B C15B N24B C25B 120.99(14) . .
C14B C15B N24B Fe2 121.02(12) . .
C16B C15B N24B Fe2 -58.89(15) . .
N27A Fe2 N24B C25B -106.24(10) . .
N27C Fe2 N24B C25B 23.4(3) . .
N24A Fe2 N24B C25B 172.58(10) . .
N27B Fe2 N24B C25B -11.74(10) . .
N24C Fe2 N24B C25B 74.59(10) . .
N27A Fe2 N24B C15B 73.64(11) . .
N27C Fe2 N24B C15B -156.7(3) . .
N24A Fe2 N24B C15B -7.53(11) . .
N27B Fe2 N24B C15B 168.15(11) . .
N24C Fe2 N24B C15B -105.52(10) . .
C15B N24B C25B C26B -170.53(11) . .
Fe2 N24B C25B C26B 9.37(16) . .
N24B C25B C26B N27B 0.80(18) . .
N24B C25B C26B C31B 174.21(13) . .
C31B C26B N27B C28B -2.7(2) . .
C25B C26B N27B C28B 170.88(12) . .
C31B C26B N27B Fe2 176.06(11) . .
C25B C26B N27B Fe2 -10.39(14) . .
N24B Fe2 N27B C28B -169.49(13) . .
N27A Fe2 N27B C28B -78.52(12) . .
N27C Fe2 N27B C28B 15.90(12) . .
N24A Fe2 N27B C28B -86.8(6) . .
N24C Fe2 N27B C28B 96.96(12) . .
N24B Fe2 N27B C26B 11.94(9) . .
N27A Fe2 N27B C26B 102.91(10) . .
N27C Fe2 N27B C26B -162.67(10) . .
N24A Fe2 N27B C26B 94.6(6) . .
N24C Fe2 N27B C26B -81.61(10) . .
C26B N27B C28B C29B 0.2(2) . .
Fe2 N27B C28B C29B -178.35(11) . .
N27B C28B C29B C30B 1.9(2) . .
C28B C29B C30B C31B -1.5(2) . .
N27B C26B C31B C30B 3.0(2) . .
C25B C26B C31B C30B -169.77(13) . .
C29B C30B C31B C26B -0.8(2) . .
N8B Fe1 N1C C6C 113.1(6) . .
N1B Fe1 N1C C6C 87.80(13) . .
N8C Fe1 N1C C6C -179.63(13) . .
N8A Fe1 N1C C6C -84.89(13) . .
N1A Fe1 N1C C6C -4.64(13) . .
N8B Fe1 N1C C2C -72.7(6) . .
N1B Fe1 N1C C2C -97.99(11) . .
N8C Fe1 N1C C2C -5.42(11) . .
N8A Fe1 N1C C2C 89.32(11) . .
N1A Fe1 N1C C2C 169.57(11) . .
C6C N1C C2C C3C 1.5(2) . .
Fe1 N1C C2C C3C -173.30(14) . .
C6C N1C C2C C7C 179.57(14) . .
Fe1 N1C C2C C7C 4.79(17) . .
N1C C2C C3C C4C -0.5(3) . .
C7C C2C C3C C4C -178.40(18) . .
C2C C3C C4C C5C -1.0(3) . .
C3C C4C C5C C6C 1.4(3) . .
C2C N1C C6C C5C -1.0(2) . .
Fe1 N1C C6C C5C 173.04(13) . .
C4C C5C C6C N1C -0.5(3) . .
N1C C2C C7C N8C -0.4(2) . .
C3C C2C C7C N8C 177.64(17) . .
C2C C7C N8C C9C 177.86(13) . .
C2C C7C N8C Fe1 -4.17(18) . .
N8B Fe1 N8C C7C -178.86(11) . .
N1B Fe1 N8C C7C 99.76(11) . .
N1C Fe1 N8C C7C 5.28(11) . .
N8A Fe1 N8C C7C -81.62(11) . .
N1A Fe1 N8C C7C -42.1(4) . .
N8B Fe1 N8C C9C -1.10(12) . .
N1B Fe1 N8C C9C -82.48(11) . .
N1C Fe1 N8C C9C -176.96(12) . .
N8A Fe1 N8C C9C 96.14(11) . .
N1A Fe1 N8C C9C 135.7(4) . .
C7C N8C C9C C10C 62.68(18) . .
Fe1 N8C C9C C10C -115.02(13) . .
C7C N8C C9C C23C -119.19(15) . .
Fe1 N8C C9C C23C 63.11(16) . .
C23C C9C C10C C11C -1.5(2) . .
N8C C9C C10C C11C 176.65(13) . .
C9C C10C C11C C21C 1.3(2) . .
C9C C10C C11C C12C -172.74(15) . .
C21C C11C C12C O12C -166.3(3) . .
C10C C11C C12C O12C 7.3(4) . .
C21C C11C C12C O12F 165.7(3) . .
C10C C11C C12C O12F -20.7(4) . .
C21C C11C C12C O12E -139.9(4) . .
C10C C11C C12C O12E 33.6(4) . .
C21C C11C C12C C13C 13.2(3) . .
C10C C11C C12C C13C -173.23(17) . .
O12C C12C C13C C18C -161.3(3) . .
O12F C12C C13C C18C -133.4(3) . .
O12E C12C C13C C18C 172.3(4) . .
C11C C12C C13C C18C 19.2(3) . .
O12C C12C C13C C14C 14.3(4) . .
O12F C12C C13C C14C 42.3(4) . .
O12E C12C C13C C14C -12.1(4) . .
C11C C12C C13C C14C -165.15(18) . .
C18C C13C C14C C15C 1.7(2) . .
C12C C13C C14C C15C -174.24(15) . .
C13C C14C C15C C16C -1.5(2) . .
C13C C14C C15C N24C 177.26(13) . .
C14C C15C C16C C17C 0.0(2) . .
N24C C15C C16C C17C -178.75(13) . .
C15C C16C C17C C18C 1.3(2) . .
C16C C17C C18C C13C -1.0(2) . .
C16C C17C C18C C19C -178.66(14) . .
C14C C13C C18C C17C -0.4(2) . .
C12C C13C C18C C17C 174.98(16) . .
C14C C13C C18C C19C 177.07(14) . .
C12C C13C C18C C19C -7.5(2) . .
C17C C18C C19C C20C 126.90(14) . .
C13C C18C C19C C20C -50.60(18) . .
C18C C19C C20C C21C 86.64(14) . .
C10C C11C C21C C22C -0.1(2) . .
C12C C11C C21C C22C 173.24(15) . .
C10C C11C C21C C20C 179.82(13) . .
C12C C11C C21C C20C -6.9(2) . .
C19C C20C C21C C22C 130.62(13) . .
C19C C20C C21C C11C -49.26(18) . .
C11C C21C C22C C23C -1.1(2) . .
C20C C21C C22C C23C 179.03(13) . .
C21C C22C C23C C9C 1.0(2) . .
C10C C9C C23C C22C 0.3(2) . .
N8C C9C C23C C22C -177.83(12) . .
C14C C15C N24C C25C -116.38(15) . .
C16C C15C N24C C25C 62.36(18) . .
C14C C15C N24C Fe2 75.27(16) . .
C16C C15C N24C Fe2 -105.99(13) . .
N24B Fe2 N24C C25C -162.58(10) . .
N27A Fe2 N24C C25C 27.5(6) . .
N27C Fe2 N24C C25C 10.03(10) . .
N24A Fe2 N24C C25C 98.08(10) . .
N27B Fe2 N24C C25C -82.21(10) . .
N24B Fe2 N24C C15C 6.01(11) . .
N27A Fe2 N24C C15C -163.9(5) . .
N27C Fe2 N24C C15C 178.62(11) . .
N24A Fe2 N24C C15C -93.34(11) . .
N27B Fe2 N24C C15C 86.38(11) . .
C15C N24C C25C C26C -179.83(11) . .
Fe2 N24C C25C C26C -9.68(16) . .
N24C C25C C26C N27C 2.60(18) . .
N24C C25C C26C C31C -175.10(14) . .
C31C C26C N27C C28C 0.4(2) . .
C25C C26C N27C C28C -177.38(12) . .
C31C C26C N27C Fe2 -176.35(12) . .
C25C C26C N27C Fe2 5.91(15) . .
N24B Fe2 N27C C28C -132.8(3) . .
N27A Fe2 N27C C28C -3.39(12) . .
N24A Fe2 N27C C28C 77.54(12) . .
N27B Fe2 N27C C28C -98.25(12) . .
N24C Fe2 N27C C28C 175.18(12) . .
N24B Fe2 N27C C26C 43.5(3) . .
N27A Fe2 N27C C26C 172.94(9) . .
N24A Fe2 N27C C26C -106.13(10) . .
N27B Fe2 N27C C26C 78.07(10) . .
N24C Fe2 N27C C26C -8.50(9) . .
C26C N27C C28C C29C -0.3(2) . .
Fe2 N27C C28C C29C 175.85(11) . .
N27C C28C C29C C30C 0.3(2) . .
C28C C29C C30C C31C -0.3(2) . .
N27C C26C C31C C30C -0.4(2) . .
C25C C26C C31C C30C 177.11(14) . .
C29C C30C C31C C26C 0.4(2) . .
