#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/64/7116400.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_7116400
loop_
_publ_author_name
'Dong-Hong Ren'
'Dan Qiu'
'Chun-Yan Pang'
'Zaijun Li'
'Zhi-Guo Gu'
_publ_section_title
;
 Chiral tetrahedral iron(II) cages: diastereoselective subcomponent
 self-assembly, structure interconversion and spin-crossover properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              788
_journal_paper_doi               10.1039/C4cc08041F
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C168 H192 Fe4 N36, 8(Cl O4)'
_chemical_formula_sum            'C168 H192 Cl8 Fe4 N36 O32'
_chemical_formula_weight         3734.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   30.825(8)
_cell_length_b                   30.825(8)
_cell_length_c                   22.939(11)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.18
_cell_volume                     18876(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.776
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1395
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3552
_refine_ls_wR_factor_ref         0.3745
_reflns_number_gt                4998
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08041f2.cif
_cod_data_source_block           1S
_cod_original_cell_volume        18877(12)
_cod_original_sg_symbol_Hall     R3
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7116400
loop_
_symmetry_equiv_pos_as_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'
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
C1 C 0.6171(6) 0.5109(7) -0.0659(11) 0.061(4) Uani 1 1 d DU . .
H1A H 0.6303 0.5379 -0.0364 0.073 Uiso 1 1 calc R . .
H1B H 0.5929 0.5148 -0.0905 0.073 Uiso 1 1 calc R . .
C2 C 0.6600(6) 0.5169(6) -0.1038(9) 0.055(4) Uani 1 1 d DU . .
H2A H 0.6833 0.5116 -0.0793 0.066 Uiso 1 1 calc R . .
H2B H 0.6784 0.5518 -0.1182 0.066 Uiso 1 1 calc R . .
C3 C 0.6446(6) 0.4807(7) -0.1576(10) 0.064(4) Uani 1 1 d DU . .
H3A H 0.6249 0.4456 -0.1439 0.077 Uiso 1 1 calc R . .
H3B H 0.6229 0.4872 -0.1838 0.077 Uiso 1 1 calc R . .
C4 C 0.6902(5) 0.4875(6) -0.1916(10) 0.053(4) Uani 1 1 d DU . .
H4A H 0.6788 0.4665 -0.2272 0.063 Uiso 1 1 calc R . .
H4B H 0.7106 0.5229 -0.2038 0.063 Uiso 1 1 calc R . .
N1 N 0.5899(4) 0.4612(4) -0.0352(7) 0.046(3) Uani 1 1 d DU . .
C5 C 0.5496(4) 0.4184(4) -0.0580(7) 0.030(3) Uani 1 1 d DU . .
N2 N 0.5364(4) 0.3789(4) -0.0252(6) 0.035(3) Uani 1 1 d DU . .
C6 C 0.5740(5) 0.3936(5) 0.0169(8) 0.051(4) Uani 1 1 d DU . .
H6 H 0.5765 0.3731 0.0461 0.061 Uiso 1 1 calc R . .
C7 C 0.6065(6) 0.4433(5) 0.0074(9) 0.055(4) Uani 1 1 d DU . .
H7 H 0.6369 0.4627 0.0283 0.066 Uiso 1 1 calc R . .
C8 C 0.5201(5) 0.4127(5) -0.1089(9) 0.035(4) Uani 1 1 d . . .
H8 H 0.5257 0.4397 -0.1337 0.042 Uiso 1 1 calc R . .
C9 C 0.4504(6) 0.3486(6) -0.1679(8) 0.042(3) Uani 1 1 d DU . .
H9 H 0.4170 0.3208 -0.1550 0.050 Uiso 1 1 calc R . .
C10 C 0.4720(4) 0.3282(6) -0.2124(8) 0.047(3) Uani 1 1 d DU . .
C11 C 0.5239(5) 0.3509(5) -0.2202(8) 0.044(3) Uani 1 1 d DU . .
H11 H 0.5467 0.3776 -0.1959 0.053 Uiso 1 1 calc R . .
C12 C 0.5413(6) 0.3316(7) -0.2673(9) 0.064(4) Uani 1 1 d DU . .
H12 H 0.5755 0.3486 -0.2788 0.077 Uiso 1 1 calc R . .
C13 C 0.5064(5) 0.2875(7) -0.2951(10) 0.061(4) Uani 1 1 d DU . .
H13 H 0.5180 0.2697 -0.3181 0.074 Uiso 1 1 calc R . .
C14 C 0.4551(6) 0.2689(8) -0.2902(10) 0.076(5) Uani 1 1 d DU . .
H14 H 0.4324 0.2429 -0.3153 0.091 Uiso 1 1 calc R . .
C15 C 0.4369(6) 0.2896(6) -0.2465(9) 0.057(4) Uani 1 1 d DU . .
H15 H 0.4021 0.2771 -0.2413 0.069 Uiso 1 1 calc R . .
C16 C 0.4436(7) 0.3908(6) -0.1944(10) 0.052(4) Uani 1 1 d DU . .
H16A H 0.4293 0.4031 -0.1650 0.077 Uiso 1 1 calc R . .
H16B H 0.4210 0.3778 -0.2280 0.077 Uiso 1 1 calc R . .
H16C H 0.4762 0.4183 -0.2070 0.077 Uiso 1 1 calc R . .
N5 N 0.7779(4) 0.4783(4) -0.0934(7) 0.038(3) Uani 1 1 d DU . .
C17 C 0.7659(5) 0.5049(5) -0.1283(8) 0.041(3) Uani 1 1 d DU . .
N4 N 0.7209(4) 0.4737(4) -0.1570(7) 0.051(3) Uani 1 1 d DU . .
C19 C 0.7080(5) 0.4264(5) -0.1406(9) 0.050(4) Uani 1 1 d DU . .
H19 H 0.6777 0.3969 -0.1506 0.060 Uiso 1 1 calc R . .
C18 C 0.7456(5) 0.4279(4) -0.1073(8) 0.038(3) Uani 1 1 d DU . .
H18 H 0.7492 0.4002 -0.0959 0.046 Uiso 1 1 calc R . .
C20 C 0.7919(6) 0.5570(7) -0.1248(11) 0.052(5) Uani 1 1 d . . .
H20 H 0.7826 0.5780 -0.1450 0.062 Uiso 1 1 calc R . .
C21 C 0.8642(7) 0.6303(6) -0.0807(7) 0.066(5) Uani 1 1 d DU . .
H21 H 0.8997 0.6378 -0.0803 0.079 Uiso 1 1 calc R . .
C22 C 0.8524(5) 0.6433(6) -0.0231(8) 0.065(4) Uani 1 1 d DU . .
C23 C 0.8921(6) 0.6808(7) 0.0098(9) 0.073(4) Uani 1 1 d DU . .
H23 H 0.9257 0.6970 -0.0038 0.087 Uiso 1 1 calc R . .
C24 C 0.8790(7) 0.6933(7) 0.0657(9) 0.078(5) Uani 1 1 d DU . .
H24 H 0.9045 0.7183 0.0894 0.094 Uiso 1 1 calc R . .
C25 C 0.8295(7) 0.6690(7) 0.0848(10) 0.080(5) Uani 1 1 d DU . .
H25 H 0.8226 0.6717 0.1246 0.097 Uiso 1 1 calc R . .
C26 C 0.7899(7) 0.6407(8) 0.0469(10) 0.087(5) Uani 1 1 d DU . .
H26 H 0.7568 0.6340 0.0544 0.104 Uiso 1 1 calc R . .
C27 C 0.8028(6) 0.6218(7) -0.0059(9) 0.077(5) Uani 1 1 d DU . .
H27 H 0.7772 0.5952 -0.0278 0.093 Uiso 1 1 calc R . .
C28 C 0.8578(7) 0.6588(7) -0.1298(11) 0.066(6) Uani 1 1 d DU . .
H28A H 0.8664 0.6489 -0.1668 0.098 Uiso 1 1 calc R . .
H28B H 0.8800 0.6948 -0.1236 0.098 Uiso 1 1 calc R . .
H28C H 0.8230 0.6512 -0.1312 0.098 Uiso 1 1 calc R . .
C29 C 0.4418(7) 0.2554(7) 0.1606(13) 0.059(6) Uani 1 1 d . . .
H29A H 0.4329 0.2218 0.1757 0.071 Uiso 1 1 calc R . .
H29B H 0.4102 0.2561 0.1560 0.071 Uiso 1 1 calc R . .
C30 C 0.4740(6) 0.2948(6) 0.2076(10) 0.048(5) Uani 1 1 d . . .
H30A H 0.4539 0.2878 0.2436 0.058 Uiso 1 1 calc R . .
H30B H 0.5033 0.2910 0.2169 0.058 Uiso 1 1 calc R . .
C31 C 0.4925(6) 0.3490(6) 0.1886(11) 0.050(5) Uani 1 1 d . . .
H31A H 0.5079 0.3546 0.1495 0.059 Uiso 1 1 calc R . .
H31B H 0.4638 0.3547 0.1861 0.059 Uiso 1 1 calc R . .
C32 C 0.5298(8) 0.3850(7) 0.2306(14) 0.069(7) Uani 1 1 d . . .
H32A H 0.5179 0.3750 0.2711 0.083 Uiso 1 1 calc R . .
H32B H 0.5354 0.4191 0.2237 0.083 Uiso 1 1 calc R . .
C33 C 0.4539(5) 0.2826(5) 0.0604(7) 0.036(3) Uani 1 1 d DU . .
C34 C 0.5086(6) 0.2595(6) 0.0318(7) 0.046(3) Uani 1 1 d DU . .
H34 H 0.5327 0.2559 0.0097 0.055 Uiso 1 1 calc R . .
C35 C 0.4914(6) 0.2429(6) 0.0869(8) 0.051(4) Uani 1 1 d DU . .
H35 H 0.4993 0.2214 0.1085 0.061 Uiso 1 1 calc R . .
C36 C 0.4270(5) 0.3089(5) 0.0491(8) 0.034(4) Uani 1 1 d . . .
H36 H 0.4055 0.3105 0.0776 0.041 Uiso 1 1 calc R . .
C37 C 0.4127(5) 0.3637(5) -0.0115(9) 0.036(4) Uani 1 1 d . . .
H37 H 0.4042 0.3602 -0.0539 0.044 Uiso 1 1 calc R . .
C38 C 0.4517(5) 0.4184(5) 0.0000(9) 0.035(4) Uani 1 1 d . . .
C39 C 0.4831(5) 0.4329(5) 0.0465(9) 0.037(4) Uani 1 1 d . . .
H39 H 0.4794 0.4087 0.0748 0.044 Uiso 1 1 calc R . .
C40 C 0.5225(7) 0.4849(6) 0.0537(10) 0.049(5) Uani 1 1 d . . .
H40 H 0.5452 0.4953 0.0856 0.058 Uiso 1 1 calc R . .
C41 C 0.5250(6) 0.5179(6) 0.0125(11) 0.049(5) Uani 1 1 d . . .
H41 H 0.5502 0.5520 0.0168 0.059 Uiso 1 1 calc R . .
C42 C 0.4954(7) 0.5061(6) -0.0325(10) 0.049(5) Uani 1 1 d . . .
H42 H 0.4993 0.5304 -0.0606 0.058 Uiso 1 1 calc R . .
C43 C 0.4557(6) 0.4532(5) -0.0379(10) 0.041(5) Uani 1 1 d . . .
H43 H 0.4324 0.4437 -0.0691 0.049 Uiso 1 1 calc R . .
C44 C 0.3617(6) 0.3486(5) 0.0251(9) 0.040(4) Uani 1 1 d . . .
H44A H 0.3368 0.3135 0.0174 0.061 Uiso 1 1 calc R . .
H44B H 0.3483 0.3701 0.0129 0.061 Uiso 1 1 calc R . .
H44C H 0.3693 0.3532 0.0668 0.061 Uiso 1 1 calc R . .
C45 C 0.5964(5) 0.3601(5) 0.2559(7) 0.033(3) Uani 1 1 d DU . .
C46 C 0.6503(5) 0.3942(5) 0.1860(7) 0.039(3) Uani 1 1 d DU . .
H46 H 0.6782 0.4033 0.1611 0.047 Uiso 1 1 calc R . .
C47 C 0.6135(5) 0.4055(6) 0.1763(8) 0.052(4) Uani 1 1 d DU . .
H47 H 0.6118 0.4246 0.1448 0.063 Uiso 1 1 calc R . .
C48 C 0.5786(6) 0.3361(5) 0.3070(11) 0.047(5) Uani 1 1 d . . .
H48 H 0.5497 0.3336 0.3250 0.057 Uiso 1 1 calc R . .
C49 C 0.5865(7) 0.2806(6) 0.3794(9) 0.066(5) Uani 1 1 d DU . .
H49 H 0.6173 0.2859 0.4003 0.080 Uiso 1 1 calc R . .
C50 C 0.5584(8) 0.2252(6) 0.3669(8) 0.073(4) Uani 1 1 d DU . .
C51 C 0.5683(8) 0.1943(6) 0.4036(10) 0.076(5) Uani 1 1 d DU . .
H51 H 0.5876 0.2070 0.4381 0.091 Uiso 1 1 calc R . .
C52 C 0.5475(9) 0.1417(6) 0.3859(11) 0.086(5) Uani 1 1 d DU . .
H52 H 0.5561 0.1204 0.4065 0.103 Uiso 1 1 calc R . .
C53 C 0.5151(9) 0.1238(7) 0.3389(10) 0.080(5) Uani 1 1 d DU . .
H53 H 0.4959 0.0886 0.3330 0.096 Uiso 1 1 calc R . .
C54 C 0.5094(8) 0.1551(6) 0.2997(10) 0.078(5) Uani 1 1 d DU . .
H54 H 0.4899 0.1420 0.2653 0.093 Uiso 1 1 calc R . .
C55 C 0.5344(7) 0.2092(5) 0.3132(9) 0.063(4) Uani 1 1 d DU . .
H55 H 0.5342 0.2324 0.2861 0.076 Uiso 1 1 calc R . .
C56 C 0.5544(10) 0.2842(9) 0.4276(14) 0.088(7) Uani 1 1 d DU . .
H56A H 0.5688 0.3192 0.4398 0.132 Uiso 1 1 calc R . .
H56B H 0.5534 0.2639 0.4609 0.132 Uiso 1 1 calc R . .
H56C H 0.5203 0.2718 0.4130 0.132 Uiso 1 1 calc R . .
Fe1 Fe 0.47902(7) 0.31892(7) -0.05117(15) 0.0349(6) Uani 1 1 d . . .
Fe2 Fe 0.6667 0.3333 0.2830(2) 0.0440(12) Uani 1 3 d S . .
N3 N 0.4843(4) 0.3660(5) -0.1179(9) 0.047(4) Uani 1 1 d . . .
N6 N 0.8293(4) 0.5728(4) -0.0914(7) 0.035(3) Uani 1 1 d . . .
N7 N 0.4622(5) 0.2604(4) 0.1071(6) 0.040(3) Uani 1 1 d DU . .
N8 N 0.4813(4) 0.2831(4) 0.0162(6) 0.040(3) Uani 1 1 d DU . .
N9 N 0.4328(4) 0.3290(4) 0.0022(6) 0.028(3) Uani 1 1 d . . .
N10 N 0.5793(4) 0.3840(4) 0.2207(7) 0.043(3) Uani 1 1 d DU . .
N11 N 0.6412(4) 0.3676(4) 0.2370(6) 0.033(3) Uani 1 1 d DU . .
N12 N 0.6056(5) 0.3147(5) 0.3319(8) 0.044(4) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.0000 0.7005(4) 0.0390(16) Uani 1 3 d SDU . .
O1 O 0.0000 0.0000 0.6349(8) 0.061(5) Uiso 1 3 d SDU . .
O2 O 0.0124(8) 0.0499(4) 0.7196(9) 0.131(6) Uiso 1 1 d DU . .
Cl2 Cl 0.6667 0.3333 0.7094(4) 0.0506(19) Uani 1 3 d SDU . .
O3 O 0.6667 0.3333 0.6445(9) 0.077(10) Uiso 0.140(10) 1 d PDU A 1
O4 O 0.6163(5) 0.2969(9) 0.7297(11) 0.076(8) Uiso 0.42(3) 1 d PDU A 1
O3' O 0.6667 0.3333 0.7746(8) 0.072(9) Uiso 0.193(10) 1 d PDU A 2
O4' O 0.6198(4) 0.2906(5) 0.6898(9) 0.058(6) Uiso 0.58(3) 1 d PDU A 2
Cl3 Cl 0.3394(2) 0.30564(18) 0.2023(3) 0.0739(17) Uani 1 1 d DU . .
O5 O 0.3586(6) 0.2846(6) 0.2464(8) 0.113(6) Uiso 1 1 d DU . .
O6 O 0.3366(6) 0.2813(6) 0.1454(7) 0.101(5) Uiso 1 1 d DU . .
O7 O 0.2879(5) 0.2917(6) 0.2198(9) 0.102(5) Uiso 1 1 d DU . .
O8 O 0.3719(6) 0.3586(5) 0.1963(11) 0.137(7) Uiso 1 1 d DU . .
Cl4 Cl 0.4453(2) 0.1007(2) 0.1435(5) 0.101(2) Uani 1 1 d DU . .
O9 O 0.4747(6) 0.0825(7) 0.1730(10) 0.119(6) Uiso 1 1 d DU . .
O10 O 0.4750(8) 0.1317(8) 0.0922(9) 0.154(7) Uiso 1 1 d DU . .
O11 O 0.3961(6) 0.0647(7) 0.1294(13) 0.184(9) Uiso 1 1 d DU . .
O12 O 0.4453(9) 0.1407(8) 0.1843(11) 0.174(8) Uiso 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 113.7(15) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C1 C2 C3 115.4(14) . .
C1 C2 H2A 108.4 . .
C3 C2 H2A 108.4 . .
C1 C2 H2B 108.4 . .
C3 C2 H2B 108.4 . .
H2A C2 H2B 107.5 . .
C4 C3 C2 111.9(14) . .
C4 C3 H3A 109.2 . .
C2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N4 C4 C3 111.8(18) . .
N4 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
N4 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C7 N1 C5 103.1(10) . .
C7 N1 C1 128.8(14) . .
C5 N1 C1 124.8(15) . .
N2 C5 N1 112.5(11) . .
N2 C5 C8 117.9(10) . .
N1 C5 C8 129.5(11) . .
C5 N2 C6 105.8(10) . .
C5 N2 Fe1 115.4(9) . .
C6 N2 Fe1 138.3(9) . .
C7 C6 N2 106.2(12) . .
C7 C6 H6 126.9 . .
N2 C6 H6 126.9 . .
N1 C7 C6 111.1(13) . .
N1 C7 H7 124.4 . .
C6 C7 H7 124.4 . .
N3 C8 C5 113.2(15) . .
N3 C8 H8 123.4 . .
C5 C8 H8 123.4 . .
N3 C9 C10 107.4(12) . .
N3 C9 C16 111.8(14) . .
C10 C9 C16 111.0(16) . .
N3 C9 H9 108.9 . .
C10 C9 H9 108.9 . .
C16 C9 H9 108.9 . .
C15 C10 C11 124.3(13) . .
C15 C10 C9 114.8(12) . .
C11 C10 C9 120.6(13) . .
C10 C11 C12 116.9(12) . .
C10 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
C13 C12 C11 118.2(13) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C14 C13 C12 122.0(14) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C13 C14 C15 119.0(14) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C10 C15 C14 117.6(13) . .
C10 C15 H15 121.2 . .
C14 C15 H15 121.2 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 N5 C18 106.7(11) . .
C17 N5 Fe1 111.4(8) . 3_665
C18 N5 Fe1 140.7(9) . 3_665
N5 C17 C20 120.2(14) . .
N5 C17 N4 110.4(11) . .
C20 C17 N4 128.3(14) . .
C19 N4 C17 105.3(12) . .
C19 N4 C4 125.6(12) . .
C17 N4 C4 128.7(12) . .
N4 C19 C18 109.3(12) . .
N4 C19 H19 125.3 . .
C18 C19 H19 125.3 . .
C19 C18 N5 106.4(11) . .
C19 C18 H18 126.8 . .
N5 C18 H18 126.8 . .
N6 C20 C17 111.5(17) . .
N6 C20 H20 124.3 . .
C17 C20 H20 124.3 . .
C22 C21 C28 113.0(15) . .
C22 C21 N6 108.9(13) . .
C28 C21 N6 109.1(14) . .
C22 C21 H21 108.6 . .
C28 C21 H21 108.6 . .
N6 C21 H21 108.6 . .
C27 C22 C23 122.6(15) . .
C27 C22 C21 119.2(12) . .
C23 C22 C21 118.0(12) . .
C22 C23 C24 116.5(14) . .
C22 C23 H23 121.8 . .
C24 C23 H23 121.8 . .
C25 C24 C23 120.7(15) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 121.4(18) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C27 115.7(14) . .
C25 C26 H26 122.2 . .
C27 C26 H26 122.2 . .
C22 C27 C26 119.5(14) . .
C22 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C21 C28 H28A 109.5 . .
C21 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C21 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N7 C29 C30 117.5(17) . .
N7 C29 H29A 107.9 . .
C30 C29 H29A 107.9 . .
N7 C29 H29B 107.9 . .
C30 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
C31 C30 C29 113.5(19) . .
C31 C30 H30A 108.9 . .
C29 C30 H30A 108.9 . .
C31 C30 H30B 108.9 . .
C29 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
C32 C31 C30 111.0(19) . .
C32 C31 H31A 109.4 . .
C30 C31 H31A 109.4 . .
C32 C31 H31B 109.4 . .
C30 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 N10 107.0(17) . .
C31 C32 H32A 110.3 . .
N10 C32 H32A 110.3 . .
C31 C32 H32B 110.3 . .
N10 C32 H32B 110.3 . .
H32A C32 H32B 108.6 . .
N8 C33 N7 109.3(11) . .
N8 C33 C36 113.6(13) . .
N7 C33 C36 136.9(14) . .
C35 C34 N8 102.1(11) . .
C35 C34 H34 128.9 . .
N8 C34 H34 128.9 . .
N7 C35 C34 112.3(13) . .
N7 C35 H35 123.8 . .
C34 C35 H35 123.8 . .
N9 C36 C33 118.0(14) . .
N9 C36 H36 121.0 . .
C33 C36 H36 121.0 . .
N9 C37 C38 111.8(12) . .
N9 C37 C44 111.6(12) . .
C38 C37 C44 109.8(13) . .
N9 C37 H37 107.8 . .
C38 C37 H37 107.8 . .
C44 C37 H37 107.8 . .
C43 C38 C39 118.9(14) . .
C43 C38 C37 118.7(17) . .
C39 C38 C37 122.5(15) . .
C38 C39 C40 121.0(16) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C41 C40 C39 116.6(18) . .
C41 C40 H40 121.7 . .
C39 C40 H40 121.7 . .
C42 C41 C40 124.8(16) . .
C42 C41 H41 117.6 . .
C40 C41 H41 117.6 . .
C41 C42 C43 117.0(17) . .
C41 C42 H42 121.5 . .
C43 C42 H42 121.5 . .
C38 C43 C42 121.6(18) . .
C38 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C37 C44 H44A 109.5 . .
C37 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C37 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 N11 118.4(12) . .
C48 C45 N10 130.4(12) . .
N11 C45 N10 110.8(12) . .
C47 C46 N11 110.1(11) . .
C47 C46 H46 125.0 . .
N11 C46 H46 125.0 . .
C46 C47 N10 107.0(13) . .
C46 C47 H47 126.5 . .
N10 C47 H47 126.5 . .
C45 C48 N12 115.7(14) . .
C45 C48 H48 122.2 . .
N12 C48 H48 122.2 . .
N12 C49 C50 118.9(15) . .
N12 C49 C56 123.1(16) . .
C50 C49 C56 101.1(17) . .
N12 C49 H49 103.8 . .
C50 C49 H49 103.8 . .
C56 C49 H49 103.8 . .
C55 C50 C51 122.8(14) . .
C55 C50 C49 118.2(12) . .
C51 C50 C49 117.1(12) . .
C50 C51 C52 117.1(14) . .
C50 C51 H51 121.4 . .
C52 C51 H51 121.4 . .
C53 C52 C51 119.0(15) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C54 122.9(16) . .
C52 C53 H53 118.6 . .
C54 C53 H53 118.6 . .
C53 C54 C55 118.0(14) . .
C53 C54 H54 121.0 . .
C55 C54 H54 121.0 . .
C50 C55 C54 118.1(13) . .
C50 C55 H55 121.0 . .
C54 C55 H55 121.0 . .
C49 C56 H56A 109.5 . .
C49 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C49 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N2 Fe1 N8 91.3(5) . .
N2 Fe1 N5 90.7(5) . 2_655
N8 Fe1 N5 90.0(6) . 2_655
N2 Fe1 N6 168.9(6) . 2_655
N8 Fe1 N6 93.4(6) . 2_655
N5 Fe1 N6 79.3(5) 2_655 2_655
N2 Fe1 N9 92.6(5) . .
N8 Fe1 N9 80.3(5) . .
N5 Fe1 N9 169.9(6) 2_655 .
N6 Fe1 N9 98.1(5) 2_655 .
N2 Fe1 N3 80.8(5) . .
N8 Fe1 N3 172.1(6) . .
N5 Fe1 N3 91.1(6) 2_655 .
N6 Fe1 N3 94.6(6) 2_655 .
N9 Fe1 N3 98.9(5) . .
N11 Fe2 N11 92.5(5) 3_665 2_655
N11 Fe2 N11 92.5(5) 3_665 .
N11 Fe2 N11 92.5(5) 2_655 .
N11 Fe2 N12 173.5(5) 3_665 .
N11 Fe2 N12 92.6(6) 2_655 .
N11 Fe2 N12 83.2(5) . .
N11 Fe2 N12 92.6(6) 3_665 2_655
N11 Fe2 N12 83.2(5) 2_655 2_655
N11 Fe2 N12 173.5(5) . 2_655
N12 Fe2 N12 92.0(7) . 2_655
N11 Fe2 N12 83.2(5) 3_665 3_665
N11 Fe2 N12 173.5(5) 2_655 3_665
N11 Fe2 N12 92.6(6) . 3_665
N12 Fe2 N12 92.0(7) . 3_665
N12 Fe2 N12 92.0(7) 2_655 3_665
C8 N3 C9 125.2(18) . .
C8 N3 Fe1 112.4(14) . .
C9 N3 Fe1 122.3(10) . .
C20 N6 C21 120.7(14) . .
C20 N6 Fe1 117.0(12) . 3_665
C21 N6 Fe1 122.3(10) . 3_665
C35 N7 C29 129.4(15) . .
C35 N7 C33 105.3(12) . .
C29 N7 C33 125.1(14) . .
C33 N8 C34 110.1(12) . .
C33 N8 Fe1 114.8(9) . .
C34 N8 Fe1 134.9(9) . .
C36 N9 C37 122.6(15) . .
C36 N9 Fe1 113.3(10) . .
C37 N9 Fe1 123.6(11) . .
C45 N10 C47 106.6(11) . .
C45 N10 C32 124.9(15) . .
C47 N10 C32 128.4(15) . .
C45 N11 C46 105.2(10) . .
C45 N11 Fe2 113.1(9) . .
C46 N11 Fe2 141.2(9) . .
C48 N12 C49 122.2(14) . .
C48 N12 Fe2 109.0(13) . .
C49 N12 Fe2 128.3(11) . .
O2 Cl1 O2 111.4(8) . 2
O2 Cl1 O2 111.4(8) . 3
O2 Cl1 O2 111.4(8) 2 3
O2 Cl1 O1 107.5(8) . .
O2 Cl1 O1 107.5(8) 2 .
O2 Cl1 O1 107.5(8) 3 .
O4' Cl2 O4' 110.9(8) 3_665 2_655
O4' Cl2 O4' 110.9(8) 3_665 .
O4' Cl2 O4' 110.9(8) 2_655 .
O4' Cl2 O4 133.6(17) 3_665 2_655
O4' Cl2 O4 38.1(12) 2_655 2_655
O4' Cl2 O4 113.1(17) . 2_655
O4' Cl2 O4 113.1(17) 3_665 .
O4' Cl2 O4 133.6(17) 2_655 .
O4' Cl2 O4 38.1(12) . .
O4 Cl2 O4 110.4(9) 2_655 .
O4' Cl2 O4 38.1(12) 3_665 3_665
O4' Cl2 O4 113.1(17) 2_655 3_665
O4' Cl2 O4 133.6(17) . 3_665
O4 Cl2 O4 110.4(9) 2_655 3_665
O4 Cl2 O4 110.4(9) . 3_665
O4' Cl2 O3 72.0(8) 3_665 .
O4' Cl2 O3 72.0(8) 2_655 .
O4' Cl2 O3 72.0(8) . .
O4 Cl2 O3 108.5(9) 2_655 .
O4 Cl2 O3 108.5(9) . .
O4 Cl2 O3 108.5(9) 3_665 .
O4' Cl2 O3' 108.0(8) 3_665 .
O4' Cl2 O3' 108.0(8) 2_655 .
O4' Cl2 O3' 108.0(8) . .
O4 Cl2 O3' 71.5(9) 2_655 .
O4 Cl2 O3' 71.5(9) . .
O4 Cl2 O3' 71.5(9) 3_665 .
O8 Cl3 O5 111.2(10) . .
O8 Cl3 O7 113.2(9) . .
O5 Cl3 O7 107.2(10) . .
O8 Cl3 O6 108.7(10) . .
O5 Cl3 O6 108.5(8) . .
O7 Cl3 O6 108.0(9) . .
O11 Cl4 O9 116.1(10) . .
O11 Cl4 O10 113.5(13) . .
O9 Cl4 O10 108.2(9) . .
O11 Cl4 O12 109.9(10) . .
O9 Cl4 O12 105.9(11) . .
O10 Cl4 O12 102.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.50(2) .
C1 C2 1.515(17) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.569(18) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.528(17) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N4 1.45(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N1 C7 1.345(17) .
N1 C5 1.385(14) .
C5 N2 1.313(14) .
C5 C8 1.44(2) .
N2 C6 1.399(15) .
N2 Fe1 1.905(11) .
C6 C7 1.364(16) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N3 1.319(18) .
C8 H8 0.9500 .
C9 N3 1.46(2) .
C9 C10 1.516(16) .
C9 C16 1.541(16) .
C9 H9 1.0000 .
C10 C15 1.383(14) .
C10 C11 1.400(13) .
C11 C12 1.460(18) .
C11 H11 0.9500 .
C12 C13 1.396(15) .
C12 H12 0.9500 .
C13 C14 1.390(14) .
C13 H13 0.9500 .
C14 C15 1.445(19) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N5 C17 1.323(15) .
N5 C18 1.401(14) .
N5 Fe1 1.951(11) 3_665
C17 C20 1.39(2) .
C17 N4 1.397(15) .
N4 C19 1.360(16) .
C19 C18 1.369(17) .
C19 H19 0.9500 .
C18 H18 0.9500 .
C20 N6 1.26(3) .
C20 H20 0.9500 .
C21 C22 1.479(16) .
C21 C28 1.501(17) .
C21 N6 1.56(2) .
C21 H21 1.0000 .
C22 C27 1.385(14) .
C22 C23 1.410(14) .
C23 C24 1.453(19) .
C23 H23 0.9500 .
C24 C25 1.393(15) .
C24 H24 0.9500 .
C25 C26 1.393(16) .
C25 H25 0.9500 .
C26 C27 1.480(19) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N7 1.35(3) .
C29 C30 1.55(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.53(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.48(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N10 1.55(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N8 1.316(15) .
C33 N7 1.363(15) .
C33 C36 1.44(2) .
C34 C35 1.366(18) .
C34 N8 1.407(15) .
C34 H34 0.9500 .
C35 N7 1.342(16) .
C35 H35 0.9500 .
C36 N9 1.21(2) .
C36 H36 0.9500 .
C37 N9 1.511(19) .
C37 C38 1.527(18) .
C37 C44 1.63(2) .
C37 H37 1.0000 .
C38 C43 1.34(2) .
C38 C39 1.36(3) .
C39 C40 1.46(2) .
C39 H39 0.9500 .
C40 C41 1.36(3) .
C40 H40 0.9500 .
C41 C42 1.30(3) .
C41 H41 0.9500 .
C42 C43 1.47(2) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C48 1.35(3) .
C45 N11 1.351(14) .
C45 N10 1.366(15) .
C46 C47 1.361(16) .
C46 N11 1.374(15) .
C46 H46 0.9500 .
C47 N10 1.376(16) .
C47 H47 0.9500 .
C48 N12 1.42(2) .
C48 H48 0.9500 .
C49 N12 1.42(3) .
C49 C50 1.507(15) .
C49 C56 1.524(18) .
C49 H49 1.0000 .
C50 C55 1.393(15) .
C50 C51 1.413(15) .
C51 C52 1.471(18) .
C51 H51 0.9500 .
C52 C53 1.383(15) .
C52 H52 0.9500 .
C53 C54 1.392(15) .
C53 H53 0.9500 .
C54 C55 1.479(18) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
Fe1 N8 1.921(13) .
Fe1 N5 1.951(11) 2_655
Fe1 N6 2.009(14) 2_655
Fe1 N9 2.017(13) .
Fe1 N3 2.06(2) .
Fe2 N11 1.917(12) 3_665
Fe2 N11 1.917(12) 2_655
Fe2 N11 1.917(12) .
Fe2 N12 2.013(15) .
Fe2 N12 2.013(15) 2_655
Fe2 N12 2.013(15) 3_665
N6 Fe1 2.009(14) 3_665
Cl1 O2 1.453(10) .
Cl1 O2 1.453(10) 2
Cl1 O2 1.453(10) 3
Cl1 O1 1.505(16) .
Cl2 O4' 1.457(10) 3_665
Cl2 O4' 1.457(10) 2_655
Cl2 O4' 1.457(10) .
Cl2 O4 1.463(10) 2_655
Cl2 O4 1.463(10) .
Cl2 O4 1.463(10) 3_665
Cl2 O3 1.490(19) .
Cl2 O3' 1.495(18) .
Cl3 O8 1.434(12) .
Cl3 O5 1.476(13) .
Cl3 O7 1.477(12) .
Cl3 O6 1.487(14) .
Cl4 O11 1.398(13) .
Cl4 O9 1.451(13) .
Cl4 O10 1.504(15) .
Cl4 O12 1.547(15) .
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 -0.007 -0.005 0.216 7934 1313 ' '
