#------------------------------------------------------------------------------
#$Date: 2019-11-25 15:04:18 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/07/4130786.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_4130786
loop_
_publ_author_name
'Ronson, Tanya K.'
'Pilgrim, Ben S.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Pathway-Dependent Post-assembly Modification of an Anthracene-Edged
 M(II)4L6 Tetrahedron.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10417
_journal_page_last               10420
_journal_paper_doi               10.1021/jacs.6b06710
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C264 H156 Fe4 N48, C60, 8(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C330 H165 Cl8 Fe4 N51 O32'
_chemical_formula_weight         5863.12
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.1142(13)
_cell_length_b                   26.1142(13)
_cell_length_c                   110.422(6)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      80.054
_cell_measurement_theta_min      5.051
_cell_volume                     65214(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            46512
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        39.968
_diffrn_reflns_theta_max         39.968
_diffrn_reflns_theta_min         2.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_description       block
_exptl_crystal_F_000             17988
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         8542
_refine_ls_number_restraints     2463
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.3749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5419
_reflns_number_total             8542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b06710_si_004.cif
_cod_data_source_block           jnb117_sqd
_cod_original_cell_volume        65214(7)
_cod_database_code               4130786
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.722
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35779(9) 0.27390(8) 0.38000(2) 0.0794(9) Uani 1 1 d . . . . .
Fe2 Fe 0.3333 0.6667 0.51583(4) 0.1312(18) Uani 1 3 d S T P . .
N1 N 0.4134(4) 0.2519(4) 0.38707(9) 0.089(3) Uani 1 1 d D U . . .
N2 N 0.4268(4) 0.3539(4) 0.38229(9) 0.073(3) Uani 1 1 d D U . . .
N3 N 0.7009(4) 1.0086(4) 0.37116(9) 0.068(3) Uani 1 1 d D U . . .
N4 N 0.7300(4) 1.1104(4) 0.36346(9) 0.089(3) Uani 1 1 d D U . . .
N5 N 0.5805(5) 0.5659(5) 0.35430(11) 0.102(4) Uani 1 1 d D U . . .
N6 N 0.7086(5) 0.6537(5) 0.38188(12) 0.118(4) Uani 1 1 d D U . . .
N7 N 0.6148(5) 0.7092(5) 0.34174(10) 0.095(4) Uani 1 1 d D U . . .
N8 N 0.7452(4) 0.7948(4) 0.36980(11) 0.100(4) Uani 1 1 d D U . . .
C1 C 0.4050(5) 0.1981(4) 0.38976(12) 0.113(5) Uani 1 1 d D U . . .
H1 H 0.3676 0.1646 0.3879 0.135 Uiso 1 1 calc R U . . .
C2 C 0.4473(6) 0.1885(5) 0.39503(13) 0.139(6) Uani 1 1 d D U . . .
H2 H 0.4383 0.1494 0.3970 0.167 Uiso 1 1 calc R U . . .
C3 C 0.5034(6) 0.2362(5) 0.39743(14) 0.159(7) Uani 1 1 d D U . . .
H3 H 0.5339 0.2308 0.4007 0.191 Uiso 1 1 calc R U . . .
C4 C 0.5126(5) 0.2919(5) 0.39477(13) 0.140(6) Uani 1 1 d D U . . .
H4 H 0.5498 0.3259 0.3964 0.168 Uiso 1 1 calc R U . . .
C5 C 0.4672(4) 0.2980(4) 0.38972(10) 0.095(4) Uani 1 1 d D U . . .
C6 C 0.4728(5) 0.3553(4) 0.38681(11) 0.090(4) Uani 1 1 d D U . . .
H6 H 0.5085 0.3914 0.3882 0.108 Uiso 1 1 calc R U . . .
C7 C 0.4325(4) 0.4094(4) 0.37912(10) 0.068(3) Uani 1 1 d D U . . .
C8 C 0.4332(4) 0.4245(4) 0.36701(10) 0.070(3) Uani 1 1 d D U . . .
H8 H 0.4275 0.3970 0.3608 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4423(4) 0.4801(4) 0.36415(9) 0.068(3) Uani 1 1 d D U . . .
H9 H 0.4431 0.4905 0.3559 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4503(4) 0.5209(3) 0.37301(9) 0.069(3) Uani 1 1 d D U . . .
C11 C 0.4478(4) 0.5041(4) 0.38505(9) 0.066(3) Uani 1 1 d D U . . .
H11 H 0.4521 0.5310 0.3913 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4391(4) 0.4488(4) 0.38818(9) 0.071(3) Uani 1 1 d D U . . .
H12 H 0.4377 0.4381 0.3965 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4633(4) 0.5816(3) 0.36953(8) 0.062(3) Uani 1 1 d D U . . .
C14 C 0.4226(4) 0.5896(4) 0.36274(9) 0.067(3) Uani 1 1 d D U . . .
H14 H 0.3853 0.5564 0.3608 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4358(4) 0.6449(4) 0.35883(10) 0.076(4) Uani 1 1 d D U . . .
H15 H 0.4074 0.6496 0.3543 0.091 Uiso 1 1 calc R U . . .
C16 C 0.4904(4) 0.6938(4) 0.36143(9) 0.068(4) Uani 1 1 d D U . . .
H16 H 0.4999 0.7317 0.3585 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5312(4) 0.6871(4) 0.36831(8) 0.064(3) Uani 1 1 d D U . . .
C18 C 0.5937(4) 0.7349(5) 0.37110(9) 0.067(3) Uani 1 1 d D U . . .
H18 H 0.6023 0.7749 0.3683 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6030(4) 0.7323(4) 0.38452(8) 0.068(3) Uani 1 1 d D U . . .
C20 C 0.6272(4) 0.7819(4) 0.39212(10) 0.072(3) Uani 1 1 d D U . . .
C21 C 0.6338(5) 0.7743(5) 0.40441(10) 0.088(4) Uani 1 1 d D U . . .
H21 H 0.6491 0.8074 0.4097 0.106 Uiso 1 1 calc R U . . .
C22 C 0.6185(5) 0.7193(5) 0.40898(10) 0.094(4) Uani 1 1 d D U . . .
H22 H 0.6237 0.7149 0.4174 0.112 Uiso 1 1 calc R U . . .
C23 C 0.5955(4) 0.6703(5) 0.40133(10) 0.077(3) Uani 1 1 d D U . . .
H23 H 0.5852 0.6325 0.4045 0.092 Uiso 1 1 calc R U . . .
C24 C 0.5877(4) 0.6767(4) 0.38912(9) 0.068(3) Uani 1 1 d D U . . .
C25 C 0.5655(4) 0.6279(5) 0.37968(9) 0.068(3) Uani 1 1 d D U . . .
H25 H 0.5525 0.5878 0.3831 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5179(4) 0.6314(4) 0.37249(8) 0.066(3) Uani 1 1 d D U . . .
C27 C 0.6194(4) 0.6503(4) 0.37045(10) 0.072(3) Uani 1 1 d D U . . .
C28 C 0.6358(4) 0.7145(4) 0.36501(10) 0.071(3) Uani 1 1 d D U . . .
C29 C 0.5999(5) 0.6041(5) 0.36098(11) 0.076(4) Uani 1 1 d D U . . .
C30 C 0.6707(5) 0.6524(5) 0.37659(11) 0.084(4) Uani 1 1 d D U . . .
C31 C 0.6277(5) 0.7109(5) 0.35170(11) 0.077(4) Uani 1 1 d D U . . .
C32 C 0.6980(4) 0.7594(5) 0.36738(11) 0.073(4) Uani 1 1 d D U . . .
C33 C 0.6458(4) 0.8418(3) 0.38703(9) 0.073(3) Uani 1 1 d D U . . .
C34 C 0.6054(4) 0.8561(4) 0.38242(10) 0.071(4) Uani 1 1 d D U . . .
H34 H 0.5645 0.8276 0.3829 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6219(4) 0.9103(4) 0.37714(10) 0.075(4) Uani 1 1 d D U . . .
H35 H 0.5930 0.9189 0.3741 0.090 Uiso 1 1 calc R U . . .
C36 C 0.6820(4) 0.9519(4) 0.37645(9) 0.071(3) Uani 1 1 d D U . . .
C37 C 0.7226(4) 0.9386(4) 0.38122(10) 0.085(4) Uani 1 1 d D U . . .
H37 H 0.7634 0.9676 0.3809 0.102 Uiso 1 1 calc R U . . .
C38 C 0.7060(4) 0.8844(4) 0.38643(10) 0.076(4) Uani 1 1 d D U . . .
H38 H 0.7350 0.8762 0.3896 0.091 Uiso 1 1 calc R U . . .
C39 C 0.6999(5) 1.0108(4) 0.35943(11) 0.075(4) Uani 1 1 d D U . . .
H39 H 0.6889 0.9774 0.3544 0.090 Uiso 1 1 calc R U . . .
C40 C 0.7173(5) 1.0701(4) 0.35463(9) 0.087(4) Uani 1 1 d D U . . .
C41 C 0.7175(7) 1.0814(5) 0.34245(10) 0.141(6) Uani 1 1 d D U . . .
H41 H 0.7074 1.0511 0.3366 0.169 Uiso 1 1 calc R U . . .
C42 C 0.7329(8) 1.1384(6) 0.33893(12) 0.173(6) Uani 1 1 d D U . . .
H42 H 0.7339 1.1480 0.3306 0.207 Uiso 1 1 calc R U . . .
C43 C 0.7468(8) 1.1807(6) 0.34778(14) 0.170(7) Uani 1 1 d D U . . .
H43 H 0.7575 1.2200 0.3456 0.204 Uiso 1 1 calc R U . . .
C44 C 0.7448(7) 1.1650(5) 0.35979(13) 0.149(6) Uani 1 1 d D U . . .
H44 H 0.7546 1.1946 0.3658 0.179 Uiso 1 1 calc R U . . .
N9 N 0.2927(4) 0.1923(4) 0.37943(9) 0.088(3) Uani 1 1 d D U . . .
N10 N 0.3249(5) 0.2722(4) 0.39599(9) 0.088(3) Uani 1 1 d D U . . .
N11 N 0.3574(5) 0.6181(5) 0.50646(9) 0.113(4) Uani 1 1 d D U . . .
N12 N 0.4042(6) 0.6840(6) 0.52537(12) 0.170(5) Uani 1 1 d D U . . .
N13 N 0.2141(9) 0.2691(9) 0.4628(2) 0.278(11) Uani 1 1 d D U . . .
N14 N 0.3869(9) 0.3214(8) 0.44876(15) 0.190(7) Uani 1 1 d D U . . .
N15 N 0.2786(11) 0.3767(9) 0.48666(17) 0.250(10) Uani 1 1 d D U . . .
N16 N 0.4526(8) 0.4270(10) 0.47266(18) 0.212(8) Uani 1 1 d D U . . .
C45 C 0.2801(6) 0.1509(5) 0.37113(10) 0.104(4) Uani 1 1 d D U . . .
H45 H 0.3043 0.1615 0.3641 0.125 Uiso 1 1 calc R U . . .
C46 C 0.2341(6) 0.0933(5) 0.37202(13) 0.126(5) Uani 1 1 d D U . . .
H46 H 0.2256 0.0658 0.3656 0.151 Uiso 1 1 calc R U . . .
C47 C 0.2007(6) 0.0768(5) 0.38257(14) 0.156(7) Uani 1 1 d D U . . .
H47 H 0.1694 0.0373 0.3836 0.187 Uiso 1 1 calc R U . . .
C48 C 0.2134(6) 0.1186(5) 0.39153(12) 0.142(6) Uani 1 1 d D U . . .
H48 H 0.1909 0.1085 0.3988 0.171 Uiso 1 1 calc R U . . .
C49 C 0.2599(5) 0.1755(4) 0.38967(10) 0.103(4) Uani 1 1 d D U . . .
C50 C 0.2782(6) 0.2219(5) 0.39892(11) 0.102(4) Uani 1 1 d D U . . .
H50 H 0.2579 0.2160 0.4064 0.123 Uiso 1 1 calc R U . . .
C51 C 0.3432(5) 0.3176(4) 0.40485(9) 0.076(4) Uani 1 1 d D U . . .
C52 C 0.3119(5) 0.3471(5) 0.40705(10) 0.087(4) Uani 1 1 d D U . . .
H52 H 0.2770 0.3368 0.4026 0.105 Uiso 1 1 calc R U . . .
C53 C 0.3312(5) 0.3910(4) 0.41570(10) 0.090(4) Uani 1 1 d D U . . .
H53 H 0.3090 0.4101 0.4172 0.108 Uiso 1 1 calc R U . . .
C54 C 0.3828(5) 0.4078(4) 0.42227(9) 0.091(4) Uani 1 1 d D U . . .
C55 C 0.4145(5) 0.3790(4) 0.41988(10) 0.088(4) Uani 1 1 d D U . . .
H55 H 0.4503 0.3904 0.4241 0.105 Uiso 1 1 calc R U . . .
C56 C 0.3947(5) 0.3341(5) 0.41142(10) 0.088(4) Uani 1 1 d D U . . .
H56 H 0.4164 0.3143 0.4101 0.105 Uiso 1 1 calc R U . . .
C57 C 0.4033(5) 0.4524(4) 0.43225(9) 0.099(4) Uani 1 1 d D U . . .
C58 C 0.4594(5) 0.5028(5) 0.43143(11) 0.103(4) Uani 1 1 d D U . . .
H58 H 0.4824 0.5088 0.4243 0.123 Uiso 1 1 calc R U . . .
C59 C 0.4823(5) 0.5443(5) 0.44074(12) 0.107(4) Uani 1 1 d D U . . .
H59 H 0.5199 0.5790 0.4399 0.129 Uiso 1 1 calc R U . . .
C60 C 0.4495(5) 0.5343(5) 0.45117(11) 0.117(5) Uani 1 1 d D U . . .
H60 H 0.4652 0.5618 0.4576 0.140 Uiso 1 1 calc R U . . .
C61 C 0.3938(5) 0.4844(5) 0.45233(10) 0.117(4) Uani 1 1 d D U . . .
C62 C 0.3548(5) 0.4670(6) 0.46327(12) 0.132(4) Uani 1 1 d D U . . .
H62 H 0.3713 0.4975 0.4698 0.158 Uiso 1 1 calc R U . . .
C63 C 0.2937(5) 0.4534(5) 0.45913(11) 0.129(4) Uani 1 1 d D U . . .
C64 C 0.2604(5) 0.4764(5) 0.46452(9) 0.131(4) Uani 1 1 d D U . . .
C65 C 0.2043(6) 0.4596(6) 0.45996(12) 0.138(5) Uani 1 1 d D U . . .
H65 H 0.1813 0.4742 0.4637 0.166 Uiso 1 1 calc R U . . .
C66 C 0.1820(6) 0.4223(6) 0.45020(12) 0.130(5) Uani 1 1 d D U . . .
H66 H 0.1445 0.4126 0.4470 0.157 Uiso 1 1 calc R U . . .
C67 C 0.2140(6) 0.3988(5) 0.44500(11) 0.126(5) Uani 1 1 d D U . . .
H67 H 0.1979 0.3725 0.4383 0.151 Uiso 1 1 calc R U . . .
C68 C 0.2696(5) 0.4136(5) 0.44946(11) 0.124(4) Uani 1 1 d D U . . .
C69 C 0.3086(5) 0.3911(5) 0.44495(13) 0.132(4) Uani 1 1 d D U . . .
H69 H 0.2920 0.3646 0.4377 0.158 Uiso 1 1 calc R U . . .
C70 C 0.3699(5) 0.4437(5) 0.44274(10) 0.115(4) Uani 1 1 d D U . . .
C71 C 0.3166(7) 0.3585(6) 0.45652(14) 0.150(4) Uani 1 1 d D U . . .
C72 C 0.3460(7) 0.4057(7) 0.46743(13) 0.150(4) Uani 1 1 d D U . . .
C73 C 0.2588(7) 0.3065(8) 0.45957(18) 0.175(6) Uani 1 1 d D U . . .
C74 C 0.3551(8) 0.3352(8) 0.45262(17) 0.157(6) Uani 1 1 d D U . . .
C75 C 0.3085(8) 0.3860(8) 0.47843(17) 0.176(6) Uani 1 1 d D U . . .
C76 C 0.4043(7) 0.4146(8) 0.47121(18) 0.165(6) Uani 1 1 d D U . . .
C77 C 0.2830(5) 0.5159(5) 0.47530(9) 0.117(5) Uani 1 1 d D U . . .
C78 C 0.3351(5) 0.5702(5) 0.47453(10) 0.106(4) Uani 1 1 d D U . . .
H78 H 0.3540 0.5837 0.4669 0.127 Uiso 1 1 calc R U . . .
C79 C 0.3598(5) 0.6046(5) 0.48474(11) 0.108(5) Uani 1 1 d D U . . .
H79 H 0.3954 0.6416 0.4842 0.129 Uiso 1 1 calc R U . . .
C80 C 0.3317(5) 0.5845(5) 0.49583(10) 0.101(4) Uani 1 1 d D U . . .
C81 C 0.2797(5) 0.5310(6) 0.49673(10) 0.122(5) Uani 1 1 d D U . . .
H81 H 0.2607 0.5178 0.5044 0.146 Uiso 1 1 calc R U . . .
C82 C 0.2554(5) 0.4970(5) 0.48651(11) 0.127(5) Uani 1 1 d D U . . .
H82 H 0.2195 0.4604 0.4871 0.152 Uiso 1 1 calc R U . . .
C83 C 0.4043(6) 0.6188(6) 0.51062(12) 0.149(6) Uani 1 1 d D U . . .
H83 H 0.4202 0.5971 0.5068 0.178 Uiso 1 1 calc R U . . .
C84 C 0.4316(6) 0.6549(6) 0.52144(11) 0.163(6) Uani 1 1 d D U . . .
C85 C 0.4819(7) 0.6597(8) 0.52682(15) 0.200(7) Uani 1 1 d D U . . .
H85 H 0.4994 0.6378 0.5239 0.240 Uiso 1 1 calc R U . . .
C86 C 0.5057(7) 0.6976(8) 0.53657(16) 0.226(8) Uani 1 1 d D U . . .
H86 H 0.5409 0.7030 0.5403 0.271 Uiso 1 1 calc R U . . .
C87 C 0.4784(9) 0.7273(9) 0.54085(16) 0.244(9) Uani 1 1 d D U . . .
H87 H 0.4938 0.7527 0.5477 0.293 Uiso 1 1 calc R U . . .
C88 C 0.4281(8) 0.7195(8) 0.53501(15) 0.214(8) Uani 1 1 d D U . . .
H88 H 0.4095 0.7403 0.5380 0.257 Uiso 1 1 calc R U . . .
C101 C 0.4444(5) 0.6307(6) 0.40732(8) 0.14(2) Uiso 0.3333 1 d G U P A -1
C102 C 0.3978(5) 0.5930(5) 0.39942(7) 0.056(10) Uiso 0.3333 1 d G U P A -1
C103 C 0.3439(6) 0.5437(4) 0.40409(8) 0.11(2) Uiso 0.3333 1 d G U P A -1
C104 C 0.3388(6) 0.5341(4) 0.41665(9) 0.036(9) Uiso 0.3333 1 d G U P A -1
C105 C 0.3867(5) 0.5739(5) 0.42475(8) 0.079(16) Uiso 0.3333 1 d G U P A -1
C106 C 0.4369(5) 0.6204(6) 0.42017(8) 0.035(8) Uiso 0.3333 1 d G U P A -1
C107 C 0.3268(5) 0.7982(4) 0.41176(9) 0.025(8) Uiso 0.3333 1 d G U P A -1
C108 C 0.2820(5) 0.7610(5) 0.40368(8) 0.051(15) Uiso 0.3333 1 d G U P A -1
C109 C 0.2303(4) 0.7140(5) 0.40832(8) 0.037(8) Uiso 0.3333 1 d G U P A -1
C110 C 0.2242(4) 0.7039(5) 0.42132(8) 0.110(18) Uiso 0.3333 1 d G U P A -1
C111 C 0.2685(5) 0.7405(5) 0.42921(7) 0.028(8) Uiso 0.3333 1 d G U P A -1
C112 C 0.3219(5) 0.7898(4) 0.42415(8) 0.086(18) Uiso 0.3333 1 d G U P A -1
C113 C 0.2352(5) 0.5125(3) 0.41577(11) 0.091(19) Uiso 0.3333 1 d G U P A -1
C114 C 0.2840(5) 0.7159(5) 0.43928(6) 0.117(15) Uiso 0.3333 1 d G U P A -1
C115 C 0.4393(4) 0.6849(6) 0.43644(7) 0.130(17) Uiso 0.3333 1 d G U P A -1
C116 C 0.3194(5) 0.5837(5) 0.38793(7) 0.110(15) Uiso 0.3333 1 d G U P A -1
C117 C 0.3814(5) 0.6173(6) 0.38938(6) 0.135(17) Uiso 0.3333 1 d G U P A -1
C118 C 0.2284(4) 0.6476(5) 0.39194(7) 0.101(15) Uiso 0.3333 1 d G U P A -1
C119 C 0.4564(4) 0.7711(5) 0.39708(9) 0.089(13) Uiso 0.3333 1 d G U P A -1
C120 C 0.3186(5) 0.6750(6) 0.38271(5) 0.080(12) Uiso 0.3333 1 d G U P A -1
C121 C 0.4866(3) 0.7221(6) 0.41702(9) 0.084(18) Uiso 0.3333 1 d G U P A -1
C122 C 0.2108(4) 0.5631(5) 0.43132(9) 0.087(13) Uiso 0.3333 1 d G U P A -1
C123 C 0.3489(5) 0.7500(5) 0.44074(6) 0.112(15) Uiso 0.3333 1 d G U P A -1
C124 C 0.3486(5) 0.6593(5) 0.44604(5) 0.081(12) Uiso 0.3333 1 d G U P A -1
C125 C 0.4120(5) 0.6779(6) 0.38741(6) 0.121(15) Uiso 0.3333 1 d G U P A -1
C126 C 0.2316(4) 0.5967(5) 0.39057(8) 0.081(13) Uiso 0.3333 1 d G U P A -1
C127 C 0.3792(5) 0.7077(5) 0.38399(6) 0.097(12) Uiso 0.3333 1 d G U P A -1
C128 C 0.1791(3) 0.6111(5) 0.41162(9) 0.075(17) Uiso 0.3333 1 d G U P A -1
C129 C 0.2419(5) 0.5224(4) 0.40285(10) 0.10(2) Uiso 0.3333 1 d G U P A -1
C130 C 0.4571(4) 0.7816(4) 0.42932(10) 0.076(11) Uiso 0.3333 1 d G U P A -1
C131 C 0.3711(5) 0.7958(4) 0.43149(9) 0.095(14) Uiso 0.3333 1 d G U P A -1
C132 C 0.4743(4) 0.6931(6) 0.40531(9) 0.109(14) Uiso 0.3333 1 d G U P A -1
C133 C 0.1917(3) 0.6399(5) 0.42338(8) 0.043(9) Uiso 0.3333 1 d G U P A -1
C134 C 0.4247(5) 0.8109(4) 0.42596(10) 0.12(2) Uiso 0.3333 1 d G U P A -1
C135 C 0.4065(5) 0.7649(5) 0.38993(8) 0.15(2) Uiso 0.3333 1 d G U P A -1
C136 C 0.2091(4) 0.5514(4) 0.39924(10) 0.092(12) Uiso 0.3333 1 d G U P A -1
C137 C 0.2870(5) 0.6263(5) 0.44470(6) 0.095(12) Uiso 0.3333 1 d G U P A -1
C138 C 0.4359(4) 0.7392(5) 0.43816(8) 0.064(12) Uiso 0.3333 1 d G U P A -1
C139 C 0.2545(5) 0.6551(5) 0.44120(6) 0.089(12) Uiso 0.3333 1 d G U P A -1
C140 C 0.2949(6) 0.5377(4) 0.39730(9) 0.103(14) Uiso 0.3333 1 d G U P A -1
C141 C 0.2609(5) 0.5694(5) 0.43862(8) 0.153(19) Uiso 0.3333 1 d G U P A -1
C142 C 0.3582(5) 0.5806(5) 0.43570(7) 0.068(11) Uiso 0.3333 1 d G U P A -1
C143 C 0.3849(5) 0.6358(5) 0.44132(6) 0.113(15) Uiso 0.3333 1 d G U P A -1
C144 C 0.3077(5) 0.7522(5) 0.39277(7) 0.074(11) Uiso 0.3333 1 d G U P A -1
C145 C 0.2824(5) 0.6986(5) 0.38712(6) 0.089(13) Uiso 0.3333 1 d G U P A -1
C146 C 0.4601(4) 0.7175(6) 0.39555(8) 0.104(13) Uiso 0.3333 1 d G U P A -1
C147 C 0.3792(5) 0.7224(5) 0.44389(6) 0.129(15) Uiso 0.3333 1 d G U P A -1
C148 C 0.2870(5) 0.6116(5) 0.38457(6) 0.135(15) Uiso 0.3333 1 d G U P A -1
C149 C 0.4637(4) 0.6782(6) 0.42631(8) 0.057(14) Uiso 0.3333 1 d G U P A -1
C150 C 0.2077(4) 0.6172(5) 0.43298(8) 0.098(13) Uiso 0.3333 1 d G U P A -1
C151 C 0.2827(5) 0.5187(3) 0.42237(10) 0.088(14) Uiso 0.3333 1 d G U P A -1
C152 C 0.2025(4) 0.6562(5) 0.40230(8) 0.057(14) Uiso 0.3333 1 d G U P A -1
C153 C 0.3839(5) 0.8155(3) 0.40591(10) 0.088(14) Uiso 0.3333 1 d G U P A -1
C154 C 0.4307(5) 0.8212(3) 0.41303(11) 0.10(2) Uiso 0.3333 1 d G U P A -1
C155 C 0.1824(3) 0.5592(4) 0.41011(10) 0.103(16) Uiso 0.3333 1 d G U P A -1
C156 C 0.3715(5) 0.7864(4) 0.39413(8) 0.057(10) Uiso 0.3333 1 d G U P A -1
C157 C 0.4680(4) 0.7985(4) 0.40846(11) 0.077(12) Uiso 0.3333 1 d G U P A -1
C158 C 0.4843(3) 0.7738(5) 0.41822(10) 0.096(15) Uiso 0.3333 1 d G U P A -1
C159 C 0.1985(4) 0.5351(4) 0.42043(11) 0.084(13) Uiso 0.3333 1 d G U P A -1
C160 C 0.2961(5) 0.5473(4) 0.43415(8) 0.081(12) Uiso 0.3333 1 d G U P A -1
Cl1 Cl 0.7589(3) 0.6932(5) 0.34191(8) 0.177(4) Uani 0.7 1 d D . P . .
O1 O 0.7161(6) 0.6749(6) 0.34963(12) 0.109(5) Uiso 0.7 1 d D . P . .
O2 O 0.7938(9) 0.6697(9) 0.34347(19) 0.206(9) Uiso 0.7 1 d D . P . .
O3 O 0.7416(10) 0.6810(10) 0.33036(18) 0.233(11) Uiso 0.7 1 d D . P . .
O4 O 0.7927(14) 0.7550(9) 0.3432(3) 0.35(2) Uiso 0.7 1 d D . P . .
Cl2 Cl 0.5027(3) 0.0861(3) 0.40536(6) 0.134(3) Uani 0.7 1 d D . P . .
O5 O 0.5609(7) 0.1054(13) 0.4080(2) 0.168(8) Uiso 0.4 1 d D U P B 1
O6 O 0.4715(11) 0.0268(6) 0.4078(2) 0.173(8) Uiso 0.4 1 d D U P B 1
O7 O 0.4996(12) 0.0953(12) 0.39335(13) 0.176(9) Uiso 0.4 1 d D U P B 1
O8 O 0.4845(11) 0.1160(11) 0.4126(2) 0.178(8) Uiso 0.4 1 d D U P B 1
O5' O 0.5499(11) 0.1401(9) 0.4026(3) 0.165(8) Uiso 0.3 1 d D U P B 2
O6' O 0.5209(17) 0.0512(15) 0.4107(3) 0.184(9) Uiso 0.3 1 d D U P B 2
O7' O 0.4631(13) 0.0908(15) 0.4126(3) 0.180(9) Uiso 0.3 1 d D U P B 2
O8' O 0.4747(14) 0.0610(15) 0.3946(2) 0.175(9) Uiso 0.3 1 d D U P B 2
Cl3 Cl 0.1840(6) 0.2351(5) 0.42739(11) 0.181(5) Uani 0.5 1 d D . P . .
O9 O 0.1717(14) 0.2076(13) 0.4167(2) 0.231(15) Uiso 0.5 1 d D . P . .
O10 O 0.2388(11) 0.2488(13) 0.4319(3) 0.204(13) Uiso 0.5 1 d D . P . .
O11 O 0.1427(11) 0.1976(12) 0.4351(2) 0.217(13) Uiso 0.5 1 d D . P . .
O12 O 0.1839(12) 0.2878(11) 0.4262(2) 0.198(12) Uiso 0.5 1 d D . P . .
N1S N 0.5105(10) 0.6511(11) 0.3124(2) 0.203(10) Uani 1 1 d . U . . .
C1S C 0.4975(12) 0.6273(13) 0.3217(3) 0.177(11) Uani 1 1 d . U . . .
C2S C 0.4774(10) 0.5924(10) 0.3328(2) 0.190(9) Uani 1 1 d . U . . .
H2S1 H 0.4341 0.5688 0.3328 0.285 Uiso 1 1 calc R U . . .
H2S2 H 0.4906 0.6189 0.3398 0.285 Uiso 1 1 calc R U . . .
H2S3 H 0.4940 0.5661 0.3332 0.285 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N4 Fe1 N9 91.9(4) 3_565 .
N4 Fe1 N10 172.9(4) 3_565 .
N9 Fe1 N10 82.6(5) . .
N4 Fe1 N1 94.0(4) 3_565 .
N9 Fe1 N1 93.5(4) . .
N10 Fe1 N1 90.9(4) . .
N4 Fe1 N2 92.0(4) 3_565 .
N9 Fe1 N2 173.4(4) . .
N10 Fe1 N2 93.8(4) . .
N1 Fe1 N2 80.9(4) . .
N4 Fe1 N3 79.8(4) 3_565 3_565
N9 Fe1 N3 89.3(4) . 3_565
N10 Fe1 N3 95.5(4) . 3_565
N1 Fe1 N3 173.3(4) . 3_565
N2 Fe1 N3 96.6(4) . 3_565
N11 Fe2 N11 94.9(5) 3_565 2_665
N11 Fe2 N11 94.9(5) 3_565 .
N11 Fe2 N11 94.9(5) 2_665 .
N11 Fe2 N12 88.9(5) 3_565 2_665
N11 Fe2 N12 82.1(6) 2_665 2_665
N11 Fe2 N12 175.4(6) . 2_665
N11 Fe2 N12 82.1(6) 3_565 3_565
N11 Fe2 N12 175.4(5) 2_665 3_565
N11 Fe2 N12 88.9(5) . 3_565
N12 Fe2 N12 94.2(6) 2_665 3_565
N11 Fe2 N12 175.4(6) 3_565 .
N11 Fe2 N12 88.9(5) 2_665 .
N11 Fe2 N12 82.1(6) . .
N12 Fe2 N12 94.2(6) 2_665 .
N12 Fe2 N12 94.2(6) 3_565 .
C1 N1 C5 116.0(8) . .
C1 N1 Fe1 129.3(7) . .
C5 N1 Fe1 114.7(6) . .
C6 N2 C7 116.5(8) . .
C6 N2 Fe1 115.1(6) . .
C7 N2 Fe1 128.3(7) . .
C39 N3 C36 116.7(9) . .
C39 N3 Fe1 116.8(7) . 2_665
C36 N3 Fe1 126.5(7) . 2_665
C44 N4 C40 116.1(8) . .
C44 N4 Fe1 126.9(8) . 2_665
C40 N4 Fe1 117.0(7) . 2_665
N1 C1 C2 123.8(9) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.7(9) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 117.0(9) . .
C4 C3 H3 121.5 . .
C2 C3 H3 121.5 . .
C3 C4 C5 119.7(9) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 123.6(8) . .
N1 C5 C6 113.1(8) . .
C4 C5 C6 123.3(8) . .
N2 C6 C5 116.2(9) . .
N2 C6 H6 121.9 . .
C5 C6 H6 121.9 . .
C12 C7 C8 120.3(8) . .
C12 C7 N2 119.3(9) . .
C8 C7 N2 120.3(9) . .
C9 C8 C7 119.2(8) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C10 C9 C8 121.8(8) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 117.9(7) . .
C9 C10 C13 120.1(8) . .
C11 C10 C13 122.0(8) . .
C12 C11 C10 121.6(8) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C7 C12 C11 119.2(8) . .
C7 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C26 118.7(7) . .
C14 C13 C10 120.7(7) . .
C26 C13 C10 120.6(7) . .
C15 C14 C13 121.0(8) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C16 120.2(8) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 119.9(8) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C26 120.4(7) . .
C16 C17 C18 126.0(8) . .
C26 C17 C18 113.4(7) . .
C19 C18 C17 107.2(7) . .
C19 C18 C28 104.2(8) . .
C17 C18 C28 106.3(8) . .
C19 C18 H18 112.9 . .
C17 C18 H18 112.9 . .
C28 C18 H18 112.9 . .
C24 C19 C20 120.4(8) . .
C24 C19 C18 115.8(8) . .
C20 C19 C18 123.7(9) . .
C21 C20 C19 118.8(7) . .
C21 C20 C33 121.0(8) . .
C19 C20 C33 120.2(8) . .
C22 C21 C20 120.8(9) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 120.1(9) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.0(9) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 119.8(8) . .
C23 C24 C25 125.7(9) . .
C19 C24 C25 114.4(8) . .
C26 C25 C24 106.8(7) . .
C26 C25 C27 104.1(8) . .
C24 C25 C27 103.5(8) . .
C26 C25 H25 113.8 . .
C24 C25 H25 113.8 . .
C27 C25 H25 113.8 . .
C17 C26 C13 119.8(7) . .
C17 C26 C25 116.9(8) . .
C13 C26 C25 123.2(8) . .
C30 C27 C29 106.9(8) . .
C30 C27 C25 109.8(9) . .
C29 C27 C25 105.7(9) . .
C30 C27 C28 111.3(8) . .
C29 C27 C28 112.7(9) . .
C25 C27 C28 110.2(8) . .
C32 C28 C31 107.0(9) . .
C32 C28 C18 109.2(8) . .
C31 C28 C18 109.7(8) . .
C32 C28 C27 112.0(8) . .
C31 C28 C27 110.4(9) . .
C18 C28 C27 108.6(8) . .
N5 C29 C27 174.0(15) . .
N6 C30 C27 176.3(15) . .
N7 C31 C28 170.6(14) . .
N8 C32 C28 176.4(14) . .
C34 C33 C38 118.2(7) . .
C34 C33 C20 121.9(7) . .
C38 C33 C20 119.9(7) . .
C33 C34 C35 122.8(8) . .
C33 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C34 C35 C36 118.2(8) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C37 C36 C35 119.5(7) . .
C37 C36 N3 120.5(8) . .
C35 C36 N3 120.0(8) . .
C36 C37 C38 122.1(8) . .
C36 C37 H37 119.0 . .
C38 C37 H37 119.0 . .
C37 C38 C33 119.2(8) . .
C37 C38 H38 120.4 . .
C33 C38 H38 120.4 . .
N3 C39 C40 113.7(9) . .
N3 C39 H39 123.1 . .
C40 C39 H39 123.1 . .
N4 C40 C41 124.4(8) . .
N4 C40 C39 112.7(8) . .
C41 C40 C39 122.8(9) . .
C40 C41 C42 118.2(9) . .
C40 C41 H41 120.9 . .
C42 C41 H41 120.9 . .
C43 C42 C41 118.6(10) . .
C43 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C44 C43 C42 119.1(11) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
N4 C44 C43 123.6(10) . .
N4 C44 H44 118.2 . .
C43 C44 H44 118.2 . .
C45 N9 C49 117.0(9) . .
C45 N9 Fe1 129.6(8) . .
C49 N9 Fe1 113.1(7) . .
C50 N10 C51 114.9(10) . .
C50 N10 Fe1 115.1(7) . .
C51 N10 Fe1 129.9(8) . .
C83 N11 C80 116.8(11) . .
C83 N11 Fe2 114.1(9) . .
C80 N11 Fe2 129.1(9) . .
C88 N12 C84 116.7(10) . .
C88 N12 Fe2 129.7(11) . .
C84 N12 Fe2 113.5(9) . .
N9 C45 C46 124.4(10) . .
N9 C45 H45 117.8 . .
C46 C45 H45 117.8 . .
C45 C46 C47 117.8(10) . .
C45 C46 H46 121.1 . .
C47 C46 H46 121.1 . .
C48 C47 C46 119.3(11) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C47 C48 C49 118.4(9) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
N9 C49 C48 123.0(8) . .
N9 C49 C50 114.9(9) . .
C48 C49 C50 122.0(10) . .
N10 C50 C49 114.3(10) . .
N10 C50 H50 122.9 . .
C49 C50 H50 122.9 . .
C56 C51 C52 118.7(8) . .
C56 C51 N10 119.0(9) . .
C52 C51 N10 122.3(9) . .
C53 C52 C51 120.4(8) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 121.1(8) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C53 C54 C55 118.2(7) . .
C53 C54 C57 122.9(8) . .
C55 C54 C57 118.8(8) . .
C56 C55 C54 121.0(8) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C55 C56 C51 120.5(8) . .
C55 C56 H56 119.8 . .
C51 C56 H56 119.8 . .
C58 C57 C70 118.7(8) . .
C58 C57 C54 119.0(9) . .
C70 C57 C54 122.2(9) . .
C59 C58 C57 121.7(9) . .
C59 C58 H58 119.1 . .
C57 C58 H58 119.1 . .
C60 C59 C58 118.8(10) . .
C60 C59 H59 120.6 . .
C58 C59 H59 120.6 . .
C59 C60 C61 121.0(10) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C60 C61 C70 120.0(9) . .
C60 C61 C62 126.4(11) . .
C70 C61 C62 113.6(10) . .
C61 C62 C63 107.7(9) . .
C61 C62 C72 106.1(11) . .
C63 C62 C72 104.4(11) . .
C61 C62 H62 112.7 . .
C63 C62 H62 112.7 . .
C72 C62 H62 112.7 . .
C68 C63 C64 119.6(9) . .
C68 C63 C62 115.6(10) . .
C64 C63 C62 124.8(11) . .
C65 C64 C63 119.1(8) . .
C65 C64 C77 119.7(10) . .
C63 C64 C77 121.1(10) . .
C66 C65 C64 120.9(10) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C65 C66 C67 120.3(10) . .
C65 C66 H66 119.8 . .
C67 C66 H66 119.8 . .
C66 C67 C68 120.4(10) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C67 C68 C63 119.7(9) . .
C67 C68 C69 126.5(12) . .
C63 C68 C69 113.8(11) . .
C68 C69 C70 108.4(9) . .
C68 C69 C71 103.8(11) . .
C70 C69 C71 104.4(11) . .
C68 C69 H69 113.2 . .
C70 C69 H69 113.2 . .
C71 C69 H69 113.2 . .
C57 C70 C61 119.8(8) . .
C57 C70 C69 124.7(10) . .
C61 C70 C69 115.5(10) . .
C74 C71 C73 106.2(11) . .
C74 C71 C69 106.4(13) . .
C73 C71 C69 108.9(14) . .
C74 C71 C72 111.8(13) . .
C73 C71 C72 114.1(13) . .
C69 C71 C72 109.1(11) . .
C75 C72 C76 105.8(11) . .
C75 C72 C62 109.3(13) . .
C76 C72 C62 108.0(13) . .
C75 C72 C71 111.5(13) . .
C76 C72 C71 112.8(13) . .
C62 C72 C71 109.3(11) . .
N13 C73 C71 174(3) . .
N14 C74 C71 173(2) . .
N15 C75 C72 171(2) . .
N16 C76 C72 170(2) . .
C78 C77 C82 119.0(8) . .
C78 C77 C64 120.2(9) . .
C82 C77 C64 120.6(9) . .
C79 C78 C77 120.8(9) . .
C79 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C78 C79 C80 119.1(9) . .
C78 C79 H79 120.5 . .
C80 C79 H79 120.5 . .
C81 C80 C79 120.8(9) . .
C81 C80 N11 119.2(11) . .
C79 C80 N11 119.9(11) . .
C82 C81 C80 119.7(9) . .
C82 C81 H81 120.1 . .
C80 C81 H81 120.1 . .
C81 C82 C77 120.6(9) . .
C81 C82 H82 119.7 . .
C77 C82 H82 119.7 . .
N11 C83 C84 116.6(12) . .
N11 C83 H83 121.7 . .
C84 C83 H83 121.7 . .
N12 C84 C85 123.8(9) . .
N12 C84 C83 113.6(10) . .
C85 C84 C83 122.6(11) . .
C86 C85 C84 117.6(10) . .
C86 C85 H85 121.2 . .
C84 C85 H85 121.2 . .
C87 C86 C85 119.8(11) . .
C87 C86 H86 120.1 . .
C85 C86 H86 120.1 . .
C86 C87 C88 118.6(12) . .
C86 C87 H87 120.7 . .
C88 C87 H87 120.7 . .
N12 C88 C87 123.4(11) . .
N12 C88 H88 118.3 . .
C87 C88 H88 118.3 . .
C102 C101 C132 119.2 . .
C102 C101 C106 119.1 . .
C132 C101 C106 108.2 . .
C101 C102 C117 120.4 . .
C101 C102 C103 121.0 . .
C117 C102 C103 107.1 . .
C104 C103 C140 120.1 . .
C104 C103 C102 118.3 . .
C140 C103 C102 109.4 . .
C103 C104 C151 118.1 . .
C103 C104 C105 120.3 . .
C151 C104 C105 108.5 . .
C106 C105 C104 120.4 . .
C106 C105 C142 121.0 . .
C104 C105 C142 106.3 . .
C105 C106 C101 120.8 . .
C105 C106 C149 119.6 . .
C101 C106 C149 108.1 . .
C112 C107 C108 122.7 . .
C112 C107 C153 118.8 . .
C108 C107 C153 107.4 . .
C109 C108 C107 118.8 . .
C109 C108 C144 119.1 . .
C107 C108 C144 110.2 . .
C108 C109 C110 119.5 . .
C108 C109 C152 120.3 . .
C110 C109 C152 108.0 . .
C111 C110 C109 121.4 . .
C111 C110 C133 119.9 . .
C109 C110 C133 107.9 . .
C110 C111 C114 120.3 . .
C110 C111 C112 118.1 . .
C114 C111 C112 109.3 . .
C107 C112 C111 119.5 . .
C107 C112 C131 121.8 . .
C111 C112 C131 106.6 . .
C151 C113 C129 118.8 . .
C151 C113 C159 120.3 . .
C129 C113 C159 108.8 . .
C139 C114 C111 120.5 . .
C139 C114 C123 119.1 . .
C111 C114 C123 108.0 . .
C149 C115 C143 120.8 . .
C149 C115 C138 119.5 . .
C143 C115 C138 107.2 . .
C117 C116 C148 120.3 . .
C117 C116 C140 108.9 . .
C148 C116 C140 118.5 . .
C125 C117 C116 121.2 . .
C125 C117 C102 119.6 . .
C116 C117 C102 108.3 . .
C126 C118 C152 120.6 . .
C126 C118 C145 109.8 . .
C152 C118 C145 118.1 . .
C157 C119 C146 119.5 . .
C157 C119 C135 119.5 . .
C146 C119 C135 108.4 . .
C127 C120 C145 119.7 . .
C127 C120 C148 120.9 . .
C145 C120 C148 108.6 . .
C158 C121 C149 120.6 . .
C158 C121 C132 119.2 . .
C149 C121 C132 109.0 . .
C159 C122 C150 121.1 . .
C159 C122 C141 120.3 . .
C150 C122 C141 107.2 . .
C147 C123 C131 121.2 . .
C147 C123 C114 120.4 . .
C131 C123 C114 106.5 . .
C137 C124 C147 119.6 . .
C137 C124 C143 119.4 . .
C147 C124 C143 108.3 . .
C117 C125 C127 119.4 . .
C117 C125 C146 120.6 . .
C127 C125 C146 107.7 . .
C118 C126 C136 122.4 . .
C118 C126 C148 108.8 . .
C136 C126 C148 118.5 . .
C120 C127 C135 120.2 . .
C120 C127 C125 119.5 . .
C135 C127 C125 108.4 . .
C155 C128 C152 119.5 . .
C155 C128 C133 119.7 . .
C152 C128 C133 108.7 . .
C140 C129 C113 120.3 . .
C140 C129 C136 119.7 . .
C113 C129 C136 108.4 . .
C138 C130 C134 120.3 . .
C138 C130 C158 120.5 . .
C134 C130 C158 107.9 . .
C134 C131 C123 118.3 . .
C134 C131 C112 119.5 . .
C123 C131 C112 109.5 . .
C146 C132 C101 121.4 . .
C146 C132 C121 119.4 . .
C101 C132 C121 108.0 . .
C150 C133 C128 120.4 . .
C150 C133 C110 118.9 . .
C128 C133 C110 107.7 . .
C131 C134 C130 120.6 . .
C131 C134 C154 119.1 . .
C130 C134 C154 108.4 . .
C156 C135 C127 119.4 . .
C156 C135 C119 120.8 . .
C127 C135 C119 107.9 . .
C126 C136 C129 121.3 . .
C126 C136 C155 118.2 . .
C129 C136 C155 107.2 . .
C124 C137 C139 120.2 . .
C124 C137 C141 119.0 . .
C139 C137 C141 108.2 . .
C130 C138 C147 119.5 . .
C130 C138 C115 119.4 . .
C147 C138 C115 107.8 . .
C114 C139 C137 120.0 . .
C114 C139 C150 118.9 . .
C137 C139 C150 109.1 . .
C129 C140 C103 121.0 . .
C129 C140 C116 120.9 . .
C103 C140 C116 106.3 . .
C160 C141 C137 121.2 . .
C160 C141 C122 119.3 . .
C137 C141 C122 107.7 . .
C143 C142 C160 121.0 . .
C143 C142 C105 117.8 . .
C160 C142 C105 108.6 . .
C142 C143 C115 120.4 . .
C142 C143 C124 120.0 . .
C115 C143 C124 108.4 . .
C145 C144 C156 119.8 . .
C145 C144 C108 121.2 . .
C156 C144 C108 107.1 . .
C144 C145 C120 120.4 . .
C144 C145 C118 121.0 . .
C120 C145 C118 105.7 . .
C132 C146 C119 120.6 . .
C132 C146 C125 118.8 . .
C119 C146 C125 107.6 . .
C123 C147 C124 120.7 . .
C123 C147 C138 120.1 . .
C124 C147 C138 108.3 . .
C116 C148 C120 118.7 . .
C116 C148 C126 120.9 . .
C120 C148 C126 107.0 . .
C115 C149 C121 122.0 . .
C115 C149 C106 120.3 . .
C121 C149 C106 106.6 . .
C133 C150 C139 121.5 . .
C133 C150 C122 119.5 . .
C139 C150 C122 107.8 . .
C113 C151 C160 120.4 . .
C113 C151 C104 121.7 . .
C160 C151 C104 107.2 . .
C118 C152 C128 119.4 . .
C118 C152 C109 120.2 . .
C128 C152 C109 107.7 . .
C154 C153 C156 120.9 . .
C154 C153 C107 118.8 . .
C156 C153 C107 107.7 . .
C153 C154 C134 121.9 . .
C153 C154 C157 119.1 . .
C134 C154 C157 107.3 . .
C128 C155 C136 119.8 . .
C128 C155 C159 119.3 . .
C136 C155 C159 108.9 . .
C135 C156 C144 120.6 . .
C135 C156 C153 119.7 . .
C144 C156 C153 107.5 . .
C119 C157 C158 118.9 . .
C119 C157 C154 120.0 . .
C158 C157 C154 109.5 . .
C121 C158 C157 122.4 . .
C121 C158 C130 117.9 . .
C157 C158 C130 107.0 . .
C122 C159 C113 120.3 . .
C122 C159 C155 120.1 . .
C113 C159 C155 106.8 . .
C141 C160 C142 119.4 . .
C141 C160 C151 119.3 . .
C142 C160 C151 109.4 . .
O1 Cl1 O3 114.5(13) . .
O1 Cl1 O2 114.0(13) . .
O3 Cl1 O2 103.9(14) . .
O1 Cl1 O4 106.8(16) . .
O3 Cl1 O4 108.1(18) . .
O2 Cl1 O4 109.3(17) . .
O6' Cl2 O7' 110.2(14) . .
O7 Cl2 O8 113.8(12) . .
O6' Cl2 O5' 110.8(14) . .
O7' Cl2 O5' 111.7(14) . .
O7 Cl2 O6 109.6(12) . .
O8 Cl2 O6 110.7(12) . .
O7 Cl2 O5 107.4(12) . .
O8 Cl2 O5 107.6(12) . .
O6 Cl2 O5 107.4(12) . .
O6' Cl2 O8' 109.6(14) . .
O7' Cl2 O8' 107.5(14) . .
O5' Cl2 O8' 106.9(14) . .
O9 Cl3 O11 106.4(19) . .
O9 Cl3 O10 113.2(19) . .
O11 Cl3 O10 108.2(18) . .
O9 Cl3 O12 109.2(19) . .
O11 Cl3 O12 112.9(19) . .
O10 Cl3 O12 107.0(17) . .
N1S C1S C2S 175(3) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 1.939(10) 3_565
Fe1 N9 1.952(10) .
Fe1 N10 1.954(11) .
Fe1 N1 1.970(9) .
Fe1 N2 1.978(9) .
Fe1 N3 1.990(9) 3_565
Fe2 N11 1.966(12) 3_565
Fe2 N11 1.966(12) 2_665
Fe2 N11 1.966(12) .
Fe2 N12 1.976(12) 2_665
Fe2 N12 1.976(13) 3_565
Fe2 N12 1.976(12) .
N1 C1 1.344(8) .
N1 C5 1.348(7) .
N2 C6 1.286(10) .
N2 C7 1.423(8) .
N3 C39 1.298(10) .
N3 C36 1.429(8) .
N3 Fe1 1.990(9) 2_665
N4 C44 1.340(9) .
N4 C40 1.349(7) .
N4 Fe1 1.939(10) 2_665
N5 C29 1.135(7) .
N6 C30 1.137(7) .
N7 C31 1.143(7) .
N8 C32 1.142(7) .
C1 C2 1.380(11) .
C1 H1 0.9500 .
C2 C3 1.394(11) .
C2 H2 0.9500 .
C3 C4 1.382(9) .
C3 H3 0.9500 .
C4 C5 1.389(9) .
C4 H4 0.9500 .
C5 C6 1.464(8) .
C6 H6 0.9500 .
C7 C12 1.383(9) .
C7 C8 1.391(9) .
C8 C9 1.385(8) .
C8 H8 0.9500 .
C9 C10 1.383(8) .
C9 H9 0.9500 .
C10 C11 1.392(8) .
C10 C13 1.496(7) .
C11 C12 1.388(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.400(8) .
C13 C26 1.407(8) .
C14 C15 1.375(8) .
C14 H14 0.9500 .
C15 C16 1.388(8) .
C15 H15 0.9500 .
C16 C17 1.388(7) .
C16 H16 0.9500 .
C17 C26 1.393(9) .
C17 C18 1.509(10) .
C18 C19 1.509(7) .
C18 C28 1.593(13) .
C18 H18 1.0000 .
C19 C24 1.395(9) .
C19 C20 1.402(8) .
C20 C21 1.395(8) .
C20 C33 1.495(7) .
C21 C22 1.380(8) .
C21 H21 0.9500 .
C22 C23 1.395(8) .
C22 H22 0.9500 .
C23 C24 1.386(8) .
C23 H23 0.9500 .
C24 C25 1.519(10) .
C25 C26 1.516(7) .
C25 C27 1.593(13) .
C25 H25 1.0000 .
C27 C30 1.477(7) .
C27 C29 1.481(7) .
C27 C28 1.622(13) .
C28 C32 1.475(7) .
C28 C31 1.481(7) .
C33 C34 1.382(8) .
C33 C38 1.402(8) .
C34 C35 1.385(8) .
C34 H34 0.9500 .
C35 C36 1.395(9) .
C35 H35 0.9500 .
C36 C37 1.375(9) .
C37 C38 1.381(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.478(8) .
C39 H39 0.9500 .
C40 C41 1.376(9) .
C41 C42 1.388(9) .
C41 H41 0.9500 .
C42 C43 1.382(12) .
C42 H42 0.9500 .
C43 C44 1.380(11) .
C43 H43 0.9500 .
C44 H44 0.9500 .
N9 C45 1.328(8) .
N9 C49 1.352(7) .
N10 C50 1.309(12) .
N10 C51 1.423(8) .
N11 C83 1.301(13) .
N11 C80 1.418(8) .
N12 C88 1.342(9) .
N12 C84 1.347(8) .
N13 C73 1.143(7) .
N14 C74 1.139(7) .
N15 C75 1.143(7) .
N16 C76 1.144(7) .
C45 C46 1.381(11) .
C45 H45 0.9500 .
C46 C47 1.388(12) .
C46 H46 0.9500 .
C47 C48 1.385(9) .
C47 H47 0.9500 .
C48 C49 1.386(9) .
C48 H48 0.9500 .
C49 C50 1.470(8) .
C50 H50 0.9500 .
C51 C56 1.393(9) .
C51 C52 1.396(9) .
C52 C53 1.379(8) .
C52 H52 0.9500 .
C53 C54 1.393(8) .
C53 H53 0.9500 .
C54 C55 1.393(8) .
C54 C57 1.495(7) .
C55 C56 1.382(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.398(9) .
C57 C70 1.399(9) .
C58 C59 1.394(9) .
C58 H58 0.9500 .
C59 C60 1.380(9) .
C59 H59 0.9500 .
C60 C61 1.391(8) .
C60 H60 0.9500 .
C61 C70 1.405(10) .
C61 C62 1.497(11) .
C62 C63 1.522(8) .
C62 C72 1.566(17) .
C62 H62 1.0000 .
C63 C68 1.400(10) .
C63 C64 1.412(9) .
C64 C65 1.396(9) .
C64 C77 1.490(7) .
C65 C66 1.372(9) .
C65 H65 0.9500 .
C66 C67 1.383(9) .
C66 H66 0.9500 .
C67 C68 1.393(8) .
C67 H67 0.9500 .
C68 C69 1.494(11) .
C69 C70 1.521(8) .
C69 C71 1.605(17) .
C69 H69 1.0000 .
C71 C74 1.476(8) .
C71 C73 1.478(8) .
C71 C72 1.617(16) .
C72 C75 1.481(8) .
C72 C76 1.482(8) .
C77 C78 1.392(9) .
C77 C82 1.393(8) .
C78 C79 1.384(8) .
C78 H78 0.9500 .
C79 C80 1.389(9) .
C79 H79 0.9500 .
C80 C81 1.381(9) .
C81 C82 1.378(9) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.467(8) .
C83 H83 0.9500 .
C84 C85 1.390(9) .
C85 C86 1.382(9) .
C85 H85 0.9500 .
C86 C87 1.372(13) .
C86 H86 0.9500 .
C87 C88 1.385(12) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C101 C102 1.4189 .
C101 C132 1.4289 .
C101 C106 1.4388 .
C102 C117 1.4445 .
C102 C103 1.4462 .
C103 C104 1.4046 .
C103 C140 1.4217 .
C104 C151 1.4550 .
C104 C105 1.4653 .
C105 C106 1.3629 .
C105 C142 1.4757 .
C106 C149 1.4737 .
C107 C112 1.3815 .
C107 C108 1.4041 .
C107 C153 1.4732 .
C108 C109 1.3921 .
C108 C144 1.4527 .
C109 C110 1.4538 .
C109 C152 1.4660 .
C110 C111 1.3802 .
C110 C133 1.4671 .
C111 C114 1.4401 .
C111 C112 1.4550 .
C112 C131 1.4602 .
C113 C151 1.3759 .
C113 C129 1.4453 .
C113 C159 1.4500 .
C114 C139 1.3914 .
C114 C123 1.4774 .
C115 C149 1.3409 .
C115 C143 1.4584 .
C115 C138 1.4768 .
C116 C117 1.4122 .
C116 C148 1.4152 .
C116 C140 1.4681 .
C117 C125 1.3871 .
C118 C126 1.3822 .
C118 C152 1.4031 .
C118 C145 1.4726 .
C119 C157 1.4027 .
C119 C146 1.4609 .
C119 C135 1.4620 .
C120 C127 1.3797 .
C120 C145 1.4466 .
C120 C148 1.4488 .
C121 C158 1.3868 .
C121 C149 1.4286 .
C121 C132 1.4508 .
C122 C159 1.3589 .
C122 C150 1.4674 .
C122 C141 1.4730 .
C123 C147 1.3561 .
C123 C131 1.4535 .
C124 C137 1.4021 .
C124 C147 1.4462 .
C124 C143 1.4585 .
C125 C127 1.4643 .
C125 C146 1.4688 .
C126 C136 1.4021 .
C126 C148 1.4556 .
C127 C135 1.4525 .
C128 C155 1.4122 .
C128 C152 1.4488 .
C128 C133 1.4524 .
C129 C140 1.3772 .
C129 C136 1.4519 .
C130 C138 1.3678 .
C130 C134 1.4459 .
C130 C158 1.4805 .
C131 C134 1.3900 .
C132 C146 1.3931 .
C133 C150 1.3775 .
C134 C154 1.4470 .
C135 C156 1.3695 .
C136 C155 1.4536 .
C137 C139 1.4409 .
C137 C141 1.4534 .
C138 C147 1.4597 .
C139 C150 1.4435 .
C141 C160 1.3977 .
C142 C143 1.3954 .
C142 C160 1.4175 .
C144 C145 1.3625 .
C144 C156 1.4516 .
C151 C160 1.4523 .
C153 C154 1.3959 .
C153 C156 1.4581 .
C154 C157 1.4597 .
C155 C159 1.4609 .
C157 C158 1.4270 .
Cl1 O1 1.292(12) .
Cl1 O3 1.337(16) .
Cl1 O2 1.341(16) .
Cl1 O4 1.407(19) .
Cl2 O6' 1.352(13) .
Cl2 O7 1.358(11) .
Cl2 O7' 1.361(12) .
Cl2 O8 1.361(11) .
Cl2 O5' 1.365(13) .
Cl2 O6 1.366(11) .
Cl2 O5 1.371(11) .
Cl2 O8' 1.375(12) .
Cl3 O9 1.337(17) .
Cl3 O11 1.339(18) .
Cl3 O10 1.380(17) .
Cl3 O12 1.383(18) .
N1S C1S 1.16(3) .
C1S C2S 1.46(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
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 -0.006 -0.082 -0.002 29679 6341 ' '
2 0.000 0.000 0.253 19 2 ' '
3 0.000 0.000 0.747 19 2 ' '
4 0.667 0.333 0.081 22 2 ' '
5 0.667 0.333 0.586 23 2 ' '
6 0.333 0.667 0.414 23 2 ' '
7 0.333 0.667 0.919 22 2 ' '
