#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:46:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707432.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_7707432
loop_
_publ_author_name
'Lee, Justin L.'
'Oswald, Victoria F.'
'Biswas, Saborni'
'Hill, Ethan A.'
'Ziller, Joseph W.'
'Hendrich, Michael P.'
'Borovik, A. S.'
_publ_section_title
;
 Stepwise assembly of heterobimetallic complexes: synthesis, structure,
 and physical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8111
_journal_page_last               8119
_journal_paper_doi               10.1039/d1dt01021b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C84 H86 Fe2 K2 N8 O8 P6'
_chemical_formula_weight         1711.32
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1598(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8093(12)
_cell_length_b                   14.4288(11)
_cell_length_c                   19.8831(15)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.49
_cell_volume                     4229.7(6)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.072
_diffrn_reflns_theta_min         1.788
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1780
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.293
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+1.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9510
_reflns_number_total             10756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01021b2.cif
_cod_data_source_block           asb520
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707432--7707435.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707432
_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   0.808
_shelx_estimated_absorpt_t_max   0.841
_exptl_absorpt_special_details
; 
Reflections not merged 
52140 Corrected reflections written to file asb520s.hkl 
Estimated minimum and maximum transmission:  0.7131  0.7458 
The ratio (0.9562) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.69188(2) 0.59343(2) 0.95127(2) 0.01392(5) Uani 1 1 d . . . . .
K1 K 0.47905(2) 0.62282(2) 1.03854(2) 0.01783(6) Uani 1 1 d . . . . .
P1 P 0.68413(2) 0.75824(2) 1.05775(2) 0.01637(7) Uani 1 1 d . . . . .
P2 P 0.78675(2) 0.39234(2) 0.98539(2) 0.01505(7) Uani 1 1 d . . . . .
P3 P 0.51556(2) 0.53849(2) 0.81452(2) 0.01493(7) Uani 1 1 d . . . . .
O1 O 0.61644(6) 0.54983(7) 1.00007(5) 0.01780(18) Uani 1 1 d D . . . .
H1 H 0.6462(10) 0.5095(8) 1.0305(7) 0.021 Uiso 1 1 d D U . . .
O2 O 0.58521(6) 0.76805(7) 1.04326(5) 0.0229(2) Uani 1 1 d . . . . .
O3 O 0.69553(6) 0.36013(7) 0.98093(5) 0.01878(19) Uani 1 1 d . . . . .
O4 O 0.49961(6) 0.44029(7) 0.83093(5) 0.02006(19) Uani 1 1 d . . . . .
N1 N 0.79225(7) 0.65421(8) 0.89783(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.71869(7) 0.72229(8) 0.99416(6) 0.0172(2) Uani 1 1 d . . . . .
N3 N 0.79625(7) 0.50476(8) 0.98670(6) 0.0167(2) Uani 1 1 d . . . . .
N4 N 0.61876(7) 0.57983(8) 0.84593(6) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.81748(9) 0.74834(9) 0.92739(7) 0.0200(3) Uani 1 1 d . . . . .
H1A H 0.8300 0.7881 0.8915 0.024 Uiso 1 1 calc R U . . .
H1B H 0.8729 0.7457 0.9713 0.024 Uiso 1 1 calc R U . . .
C2 C 0.73924(9) 0.78848(9) 0.94554(7) 0.0195(3) Uani 1 1 d . . . . .
H2A H 0.7565 0.8494 0.9695 0.023 Uiso 1 1 calc R U . . .
H2B H 0.6854 0.7971 0.9010 0.023 Uiso 1 1 calc R U . . .
C3 C 0.87045(9) 0.59049(10) 0.91685(7) 0.0198(3) Uani 1 1 d . . . . .
H3A H 0.9259 0.6252 0.9204 0.024 Uiso 1 1 calc R U . . .
H3B H 0.8596 0.5425 0.8791 0.024 Uiso 1 1 calc R U . . .
C4 C 0.88257(9) 0.54516(10) 0.98906(7) 0.0196(3) Uani 1 1 d . . . . .
H4A H 0.9293 0.4961 0.9996 0.024 Uiso 1 1 calc R U . . .
H4B H 0.9033 0.5920 1.0280 0.024 Uiso 1 1 calc R U . . .
C5 C 0.73988(9) 0.65477(10) 0.81934(7) 0.0195(3) Uani 1 1 d . . . . .
H5A H 0.7817 0.6501 0.7925 0.023 Uiso 1 1 calc R U . . .
H5B H 0.7055 0.7135 0.8055 0.023 Uiso 1 1 calc R U . . .
C6 C 0.67502(9) 0.57330(10) 0.80075(7) 0.0192(3) Uani 1 1 d . . . . .
H6A H 0.6361 0.5752 0.7490 0.023 Uiso 1 1 calc R U . . .
H6B H 0.7093 0.5143 0.8104 0.023 Uiso 1 1 calc R U . . .
C7 C 0.73898(9) 0.86806(9) 1.09332(7) 0.0186(3) Uani 1 1 d . . . . .
C8 C 0.68774(10) 0.93432(10) 1.11342(7) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.6254 0.9230 1.1046 0.026 Uiso 1 1 calc R U . . .
C9 C 0.72758(11) 1.01653(10) 1.14622(8) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.6927 1.0606 1.1605 0.032 Uiso 1 1 calc R U . . .
C10 C 0.81801(11) 1.03439(11) 1.15820(8) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.8449 1.0908 1.1803 0.036 Uiso 1 1 calc R U . . .
C11 C 0.86926(11) 0.96946(11) 1.13784(8) 0.0280(3) Uani 1 1 d . . . . .
H11 H 0.9310 0.9820 1.1455 0.034 Uiso 1 1 calc R U . . .
C12 C 0.83040(10) 0.88636(10) 1.10633(8) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.8661 0.8417 1.0935 0.028 Uiso 1 1 calc R U . . .
C13 C 0.73574(10) 0.68167(9) 1.13442(7) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.69170(11) 0.66929(11) 1.18332(8) 0.0289(3) Uani 1 1 d . . . . .
H14 H 0.6337 0.6962 1.1740 0.035 Uiso 1 1 calc R U . . .
C15 C 0.73286(14) 0.61728(12) 1.24603(8) 0.0393(4) Uani 1 1 d . . . . .
H15 H 0.7021 0.6080 1.2787 0.047 Uiso 1 1 calc R U . . .
C16 C 0.81744(15) 0.57943(12) 1.26078(8) 0.0429(5) Uani 1 1 d . . . . .
H16 H 0.8454 0.5451 1.3039 0.052 Uiso 1 1 calc R U . . .
C17 C 0.86186(14) 0.59136(12) 1.21274(8) 0.0389(4) Uani 1 1 d . . . . .
H17 H 0.9202 0.5650 1.2228 0.047 Uiso 1 1 calc R U . . .
C18 C 0.82090(11) 0.64218(11) 1.14956(8) 0.0279(3) Uani 1 1 d . . . . .
H18 H 0.8514 0.6499 1.1166 0.033 Uiso 1 1 calc R U . . .
C19 C 0.87671(8) 0.34810(10) 1.06533(7) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.91842(9) 0.40634(10) 1.12378(7) 0.0222(3) Uani 1 1 d . . . . .
H20 H 0.9012 0.4697 1.1210 0.027 Uiso 1 1 calc R U . . .
C21 C 0.98508(10) 0.37280(12) 1.18626(8) 0.0276(3) Uani 1 1 d . . . . .
H21 H 1.0129 0.4131 1.2259 0.033 Uiso 1 1 calc R U . . .
C22 C 1.01065(10) 0.28068(12) 1.19046(8) 0.0285(3) Uani 1 1 d . . . . .
H22 H 1.0568 0.2580 1.2327 0.034 Uiso 1 1 calc R U . . .
C23 C 0.96914(10) 0.22166(11) 1.13337(9) 0.0291(3) Uani 1 1 d . . . . .
H23 H 0.9865 0.1583 1.1365 0.035 Uiso 1 1 calc R U . . .
C24 C 0.90170(10) 0.25492(10) 1.07102(8) 0.0244(3) Uani 1 1 d . . . . .
H24 H 0.8726 0.2138 1.0322 0.029 Uiso 1 1 calc R U . . .
C25 C 0.81208(9) 0.34371(9) 0.91039(7) 0.0180(2) Uani 1 1 d . . . . .
C26 C 0.89959(10) 0.32975(12) 0.91076(8) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.9505 0.3453 0.9524 0.033 Uiso 1 1 calc R U . . .
C27 C 0.91284(11) 0.29315(13) 0.85038(9) 0.0352(4) Uani 1 1 d . . . . .
H27 H 0.9726 0.2847 0.8507 0.042 Uiso 1 1 calc R U . . .
C28 C 0.83893(11) 0.26914(12) 0.78999(8) 0.0319(3) Uani 1 1 d . . . . .
H28 H 0.8479 0.2436 0.7490 0.038 Uiso 1 1 calc R U . . .
C29 C 0.75174(11) 0.28236(12) 0.78931(8) 0.0290(3) Uani 1 1 d . . . . .
H29 H 0.7011 0.2655 0.7479 0.035 Uiso 1 1 calc R U . . .
C30 C 0.73809(9) 0.32025(10) 0.84897(7) 0.0223(3) Uani 1 1 d . . . . .
H30 H 0.6782 0.3302 0.8478 0.027 Uiso 1 1 calc R U . . .
C31 C 0.47136(8) 0.55388(9) 0.71698(7) 0.0172(2) Uani 1 1 d . . . . .
C32 C 0.46135(9) 0.47564(10) 0.67305(7) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.4770 0.4161 0.6944 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42850(10) 0.48458(11) 0.59797(7) 0.0264(3) Uani 1 1 d . . . . .
H33 H 0.4227 0.4314 0.5684 0.032 Uiso 1 1 calc R U . . .
C34 C 0.40438(10) 0.57117(12) 0.56669(8) 0.0287(3) Uani 1 1 d . . . . .
H34 H 0.3817 0.5772 0.5157 0.034 Uiso 1 1 calc R U . . .
C35 C 0.41319(11) 0.64922(11) 0.60965(8) 0.0281(3) Uani 1 1 d . . . . .
H35 H 0.3960 0.7083 0.5880 0.034 Uiso 1 1 calc R U . . .
C36 C 0.44731(10) 0.64064(10) 0.68442(7) 0.0229(3) Uani 1 1 d . . . . .
H36 H 0.4543 0.6943 0.7136 0.027 Uiso 1 1 calc R U . . .
C37 C 0.44978(8) 0.61748(9) 0.84723(6) 0.0160(2) Uani 1 1 d . . . . .
C38 C 0.47757(9) 0.70710(10) 0.87148(7) 0.0190(3) Uani 1 1 d . . . . .
H38 H 0.5344 0.7294 0.8721 0.023 Uiso 1 1 calc R U . . .
C39 C 0.42245(9) 0.76437(10) 0.89493(7) 0.0211(3) Uani 1 1 d . . . . .
H39 H 0.4425 0.8248 0.9124 0.025 Uiso 1 1 calc R U . . .
C40 C 0.33853(9) 0.73313(10) 0.89270(7) 0.0216(3) Uani 1 1 d . . . . .
H40 H 0.3009 0.7722 0.9083 0.026 Uiso 1 1 calc R U . . .
C41 C 0.30968(9) 0.64438(10) 0.86755(7) 0.0216(3) Uani 1 1 d . . . . .
H41 H 0.2519 0.6232 0.8655 0.026 Uiso 1 1 calc R U . . .
C42 C 0.36478(9) 0.58672(10) 0.84540(7) 0.0193(3) Uani 1 1 d . . . . .
H42 H 0.3448 0.5259 0.8289 0.023 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 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N4 105.69(4) . . ?
O1 Fe1 N3 101.44(4) . . ?
N4 Fe1 N3 113.33(4) . . ?
O1 Fe1 N2 99.42(4) . . ?
N4 Fe1 N2 118.96(5) . . ?
N3 Fe1 N2 114.67(5) . . ?
O1 Fe1 N1 175.84(4) . . ?
N4 Fe1 N1 78.16(4) . . ?
N3 Fe1 N1 78.15(4) . . ?
N2 Fe1 N1 77.13(4) . . ?
O4 K1 O3 86.15(3) 3_667 3_667 ?
O4 K1 O2 112.28(3) 3_667 . ?
O3 K1 O2 122.70(3) 3_667 . ?
O4 K1 O1 107.77(3) 3_667 . ?
O3 K1 O1 151.11(3) 3_667 . ?
O2 K1 O1 76.18(3) . . ?
O4 K1 O1 80.37(3) 3_667 3_667 ?
O3 K1 O1 67.85(3) 3_667 3_667 ?
O2 K1 O1 162.87(3) . 3_667 ?
O1 K1 O1 89.15(3) . 3_667 ?
O4 K1 C40 145.05(3) 3_667 . ?
O3 K1 C40 60.03(3) 3_667 . ?
O2 K1 C40 82.50(3) . . ?
O1 K1 C40 106.49(3) . . ?
O1 K1 C40 93.46(3) 3_667 . ?
O4 K1 C39 160.15(3) 3_667 . ?
O3 K1 C39 82.87(3) 3_667 . ?
O2 K1 C39 61.51(3) . . ?
O1 K1 C39 89.50(3) . . ?
O1 K1 C39 110.33(3) 3_667 . ?
C40 K1 C39 23.86(3) . . ?
O4 K1 C41 139.71(3) 3_667 . ?
O3 K1 C41 57.32(3) 3_667 . ?
O2 K1 C41 102.45(3) . . ?
O1 K1 C41 99.64(3) . . ?
O1 K1 C41 70.93(3) 3_667 . ?
C40 K1 C41 23.29(4) . . ?
C39 K1 C41 40.94(3) . . ?
O4 K1 C38 173.55(3) 3_667 . ?
O3 K1 C38 100.22(3) 3_667 . ?
O2 K1 C38 63.41(3) . . ?
O1 K1 C38 66.99(3) . . ?
O1 K1 C38 102.90(3) 3_667 . ?
C40 K1 C38 40.96(3) . . ?
C39 K1 C38 23.24(3) . . ?
C41 K1 C38 46.56(3) . . ?
O4 K1 P1 106.50(2) 3_667 . ?
O3 K1 P1 142.65(2) 3_667 . ?
O2 K1 P1 19.98(2) . . ?
O1 K1 P1 58.66(2) . . ?
O1 K1 P1 147.78(2) 3_667 . ?
C40 K1 P1 96.98(3) . . ?
C39 K1 P1 73.75(3) . . ?
C41 K1 P1 112.92(2) . . ?
C38 K1 P1 67.76(2) . . ?
O4 K1 P3 19.39(2) 3_667 3_667 ?
O3 K1 P3 84.27(2) 3_667 3_667 ?
O2 K1 P3 129.05(2) . 3_667 ?
O1 K1 P3 100.49(2) . 3_667 ?
O1 K1 P3 61.75(2) 3_667 3_667 ?
C40 K1 P3 143.00(3) . 3_667 ?
C39 K1 P3 166.84(3) . 3_667 ?
C41 K1 P3 127.76(2) . 3_667 ?
C38 K1 P3 161.30(2) . 3_667 ?
P1 K1 P3 118.781(10) . 3_667 ?
O4 K1 K1 95.18(2) 3_667 3_667 ?
O3 K1 K1 109.42(2) 3_667 3_667 ?
O2 K1 K1 121.30(2) . 3_667 ?
O1 K1 K1 45.69(2) . 3_667 ?
O1 K1 K1 43.461(19) 3_667 3_667 ?
C40 K1 K1 103.80(3) . 3_667 ?
C39 K1 K1 104.04(3) . 3_667 ?
C41 K1 K1 83.19(3) . 3_667 ?
C38 K1 K1 83.73(2) . 3_667 ?
P1 K1 K1 104.343(12) . 3_667 ?
P3 K1 K1 77.678(11) 3_667 3_667 ?
O2 P1 N2 120.10(6) . . ?
O2 P1 C13 109.96(6) . . ?
N2 P1 C13 106.36(6) . . ?
O2 P1 C7 108.14(6) . . ?
N2 P1 C7 109.36(6) . . ?
C13 P1 C7 101.31(6) . . ?
O2 P1 K1 37.65(4) . . ?
N2 P1 K1 106.21(4) . . ?
C13 P1 K1 82.91(5) . . ?
C7 P1 K1 141.16(5) . . ?
O3 P2 N3 113.21(6) . . ?
O3 P2 C25 109.05(6) . . ?
N3 P2 C25 110.56(6) . . ?
O3 P2 C19 112.15(6) . . ?
N3 P2 C19 107.24(6) . . ?
C25 P2 C19 104.27(6) . . ?
O4 P3 N4 119.07(6) . . ?
O4 P3 C37 110.69(6) . . ?
N4 P3 C37 104.83(6) . . ?
O4 P3 C31 108.51(6) . . ?
N4 P3 C31 107.97(6) . . ?
C37 P3 C31 104.82(6) . . ?
O4 P3 K1 36.12(4) . 3_667 ?
N4 P3 K1 101.06(4) . 3_667 ?
C37 P3 K1 87.99(4) . 3_667 ?
C31 P3 K1 143.62(4) . 3_667 ?
Fe1 O1 K1 135.95(5) . . ?
Fe1 O1 K1 121.22(4) . 3_667 ?
K1 O1 K1 90.85(3) . 3_667 ?
Fe1 O1 O3 82.74(4) . . ?
K1 O1 O3 140.05(4) . . ?
K1 O1 O3 52.79(2) 3_667 . ?
Fe1 O1 O2 89.85(4) . . ?
K1 O1 O2 50.65(2) . . ?
K1 O1 O2 140.64(4) 3_667 . ?
O3 O1 O2 165.67(4) . . ?
Fe1 O1 O4 82.63(3) . . ?
K1 O1 O4 103.82(3) . . ?
K1 O1 O4 47.17(2) 3_667 . ?
O3 O1 O4 65.56(3) . . ?
O2 O1 O4 125.76(4) . . ?
P1 O2 K1 122.37(6) . . ?
P1 O2 O1 73.66(4) . . ?
K1 O2 O1 53.17(2) . . ?
P2 O3 K1 156.06(6) . 3_667 ?
P2 O3 O1 98.20(5) . . ?
K1 O3 O1 59.37(3) 3_667 . ?
P3 O4 K1 124.49(5) . 3_667 ?
P3 O4 O1 73.46(4) . . ?
K1 O4 O1 52.46(2) 3_667 . ?
C3 N1 C1 112.95(10) . . ?
C3 N1 C5 111.82(10) . . ?
C1 N1 C5 112.51(11) . . ?
C3 N1 Fe1 106.78(8) . . ?
C1 N1 Fe1 106.86(8) . . ?
C5 N1 Fe1 105.33(7) . . ?
C2 N2 P1 121.07(9) . . ?
C2 N2 Fe1 112.34(8) . . ?
P1 N2 Fe1 122.69(6) . . ?
C4 N3 P2 118.36(9) . . ?
C4 N3 Fe1 113.29(8) . . ?
P2 N3 Fe1 124.80(6) . . ?
C6 N4 P3 118.76(8) . . ?
C6 N4 Fe1 113.27(8) . . ?
P3 N4 Fe1 123.70(6) . . ?
N1 C1 C2 108.56(10) . . ?
N2 C2 C1 107.39(11) . . ?
N1 C3 C4 108.49(10) . . ?
N3 C4 C3 109.90(10) . . ?
N1 C5 C6 108.95(10) . . ?
N4 C6 C5 107.76(11) . . ?
C12 C7 C8 118.92(13) . . ?
C12 C7 P1 123.45(11) . . ?
C8 C7 P1 117.45(10) . . ?
C9 C8 C7 120.36(14) . . ?
C10 C9 C8 120.24(14) . . ?
C9 C10 C11 119.86(14) . . ?
C12 C11 C10 120.22(14) . . ?
C11 C12 C7 120.37(14) . . ?
C18 C13 C14 118.92(14) . . ?
C18 C13 P1 122.42(11) . . ?
C14 C13 P1 118.38(12) . . ?
C13 C14 C15 120.06(17) . . ?
C16 C15 C14 120.48(16) . . ?
C15 C16 C17 119.99(16) . . ?
C16 C17 C18 119.99(18) . . ?
C13 C18 C17 120.55(16) . . ?
C20 C19 C24 118.64(12) . . ?
C20 C19 P2 120.11(11) . . ?
C24 C19 P2 121.15(11) . . ?
C19 C20 C21 120.82(14) . . ?
C22 C21 C20 119.86(14) . . ?
C23 C22 C21 120.08(14) . . ?
C22 C23 C24 120.13(15) . . ?
C19 C24 C23 120.43(14) . . ?
C30 C25 C26 119.10(12) . . ?
C30 C25 P2 116.65(10) . . ?
C26 C25 P2 124.24(10) . . ?
C27 C26 C25 120.45(14) . . ?
C28 C27 C26 119.97(14) . . ?
C27 C28 C29 119.94(14) . . ?
C28 C29 C30 120.34(14) . . ?
C29 C30 C25 120.19(13) . . ?
C36 C31 C32 118.84(12) . . ?
C36 C31 P3 122.54(10) . . ?
C32 C31 P3 118.62(10) . . ?
C33 C32 C31 120.41(13) . . ?
C34 C33 C32 119.87(14) . . ?
C33 C34 C35 120.29(13) . . ?
C34 C35 C36 119.91(14) . . ?
C35 C36 C31 120.68(13) . . ?
C38 C37 C42 118.79(12) . . ?
C38 C37 P3 123.82(10) . . ?
C42 C37 P3 117.35(10) . . ?
C37 C38 C39 120.46(12) . . ?
C37 C38 K1 84.27(8) . . ?
C39 C38 K1 71.51(8) . . ?
C40 C39 C38 120.12(13) . . ?
C40 C39 K1 77.75(8) . . ?
C38 C39 K1 85.25(8) . . ?
C39 C40 C41 119.78(13) . . ?
C39 C40 K1 78.39(8) . . ?
C41 C40 K1 84.42(8) . . ?
C42 C41 C40 120.32(13) . . ?
C42 C41 K1 84.67(8) . . ?
C40 C41 K1 72.30(8) . . ?
C41 C42 C37 120.50(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8961(9) . ?
Fe1 N4 2.0034(11) . ?
Fe1 N3 2.0042(11) . ?
Fe1 N2 2.0256(11) . ?
Fe1 N1 2.3734(11) . ?
K1 O4 2.6547(10) 3_667 ?
K1 O3 2.6564(10) 3_667 ?
K1 O2 2.6651(10) . ?
K1 O1 2.7588(10) . ?
K1 O1 2.8701(10) 3_667 ?
K1 C40 3.3506(14) . ?
K1 C39 3.3586(14) . ?
K1 C41 3.5005(14) . ?
K1 C38 3.5293(13) . ?
K1 P1 3.6852(5) . ?
K1 P3 3.7123(5) 3_667 ?
K1 K1 4.0103(6) 3_667 ?
P1 O2 1.4910(10) . ?
P1 N2 1.6323(11) . ?
P1 C13 1.8199(14) . ?
P1 C7 1.8222(14) . ?
P2 O3 1.4870(9) . ?
P2 N3 1.6284(12) . ?
P2 C25 1.8187(13) . ?
P2 C19 1.8234(13) . ?
P3 O4 1.4956(10) . ?
P3 N4 1.6347(11) . ?
P3 C37 1.8144(13) . ?
P3 C31 1.8221(13) . ?
P3 K1 3.7123(5) 3_667 ?
O1 K1 2.8701(10) 3_667 ?
O1 O3 3.0893(14) . ?
O1 O2 3.3468(14) . ?
O1 O4 3.5687(13) . ?
O3 K1 2.6565(9) 3_667 ?
O4 K1 2.6547(10) 3_667 ?
N1 C3 1.4763(17) . ?
N1 C1 1.4765(17) . ?
N1 C5 1.4792(16) . ?
N2 C2 1.4762(16) . ?
N3 C4 1.4691(16) . ?
N4 C6 1.4776(16) . ?
C1 C2 1.5225(19) . ?
C3 C4 1.5255(18) . ?
C5 C6 1.5155(19) . ?
C7 C12 1.3985(19) . ?
C7 C8 1.4013(19) . ?
C8 C9 1.390(2) . ?
C9 C10 1.386(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.389(2) . ?
C13 C18 1.391(2) . ?
C13 C14 1.397(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.374(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.396(2) . ?
C19 C20 1.3922(19) . ?
C19 C24 1.394(2) . ?
C20 C21 1.3938(19) . ?
C21 C22 1.383(2) . ?
C22 C23 1.381(2) . ?
C23 C24 1.396(2) . ?
C25 C30 1.3938(18) . ?
C25 C26 1.3955(19) . ?
C26 C27 1.395(2) . ?
C27 C28 1.384(2) . ?
C28 C29 1.387(2) . ?
C29 C30 1.3918(19) . ?
C31 C36 1.3976(19) . ?
C31 C32 1.4009(19) . ?
C32 C33 1.3983(19) . ?
C33 C34 1.386(2) . ?
C34 C35 1.390(2) . ?
C35 C36 1.3919(19) . ?
C37 C38 1.3945(19) . ?
C37 C42 1.4031(18) . ?
C38 C39 1.3975(19) . ?
C39 C40 1.387(2) . ?
C40 C41 1.390(2) . ?
C41 C42 1.3864(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 O1 K1 -82.96(7) . . . . ?
N3 Fe1 O1 K1 158.57(6) . . . . ?
N2 Fe1 O1 K1 40.85(7) . . . . ?
N4 Fe1 O1 K1 47.70(6) . . . 3_667 ?
N3 Fe1 O1 K1 -70.77(5) . . . 3_667 ?
N2 Fe1 O1 K1 171.51(5) . . . 3_667 ?
N4 Fe1 O1 O3 85.50(4) . . . . ?
N3 Fe1 O1 O3 -32.97(4) . . . . ?
N2 Fe1 O1 O3 -150.69(4) . . . . ?
N4 Fe1 O1 O2 -106.80(4) . . . . ?
N3 Fe1 O1 O2 134.74(4) . . . . ?
N2 Fe1 O1 O2 17.01(4) . . . . ?
N4 Fe1 O1 O4 19.33(4) . . . . ?
N3 Fe1 O1 O4 -99.14(4) . . . . ?
N2 Fe1 O1 O4 143.14(4) . . . . ?
N2 P1 O2 K1 77.11(8) . . . . ?
C13 P1 O2 K1 -46.72(8) . . . . ?
C7 P1 O2 K1 -156.51(6) . . . . ?
N2 P1 O2 O1 54.83(6) . . . . ?
C13 P1 O2 O1 -69.00(5) . . . . ?
C7 P1 O2 O1 -178.79(5) . . . . ?
K1 P1 O2 O1 -22.28(5) . . . . ?
N3 P2 O3 K1 11.69(15) . . . 3_667 ?
C25 P2 O3 K1 -111.83(13) . . . 3_667 ?
C19 P2 O3 K1 133.20(13) . . . 3_667 ?
N3 P2 O3 O1 -7.57(6) . . . . ?
C25 P2 O3 O1 -131.09(5) . . . . ?
C19 P2 O3 O1 113.94(6) . . . . ?
N4 P3 O4 K1 67.08(8) . . . 3_667 ?
C37 P3 O4 K1 -54.46(8) . . . 3_667 ?
C31 P3 O4 K1 -168.97(6) . . . 3_667 ?
N4 P3 O4 O1 54.30(5) . . . . ?
C37 P3 O4 O1 -67.25(5) . . . . ?
C31 P3 O4 O1 178.25(5) . . . . ?
K1 P3 O4 O1 -12.78(5) 3_667 . . . ?
O2 P1 N2 C2 91.29(11) . . . . ?
C13 P1 N2 C2 -143.17(10) . . . . ?
C7 P1 N2 C2 -34.52(12) . . . . ?
K1 P1 N2 C2 129.62(9) . . . . ?
O2 P1 N2 Fe1 -64.76(9) . . . . ?
C13 P1 N2 Fe1 60.78(8) . . . . ?
C7 P1 N2 Fe1 169.43(7) . . . . ?
K1 P1 N2 Fe1 -26.44(8) . . . . ?
O3 P2 N3 C4 -178.37(9) . . . . ?
C25 P2 N3 C4 -55.68(11) . . . . ?
C19 P2 N3 C4 57.39(11) . . . . ?
O3 P2 N3 Fe1 -21.09(9) . . . . ?
C25 P2 N3 Fe1 101.60(8) . . . . ?
C19 P2 N3 Fe1 -145.32(7) . . . . ?
O4 P3 N4 C6 91.81(11) . . . . ?
C37 P3 N4 C6 -143.75(10) . . . . ?
C31 P3 N4 C6 -32.40(12) . . . . ?
K1 P3 N4 C6 125.39(9) 3_667 . . . ?
O4 P3 N4 Fe1 -63.39(9) . . . . ?
C37 P3 N4 Fe1 61.05(8) . . . . ?
C31 P3 N4 Fe1 172.40(7) . . . . ?
K1 P3 N4 Fe1 -29.81(7) 3_667 . . . ?
C3 N1 C1 C2 -146.63(11) . . . . ?
C5 N1 C1 C2 85.61(12) . . . . ?
Fe1 N1 C1 C2 -29.51(11) . . . . ?
P1 N2 C2 C1 146.04(9) . . . . ?
Fe1 N2 C2 C1 -55.64(12) . . . . ?
N1 C1 C2 N2 54.81(13) . . . . ?
C1 N1 C3 C4 88.16(13) . . . . ?
C5 N1 C3 C4 -143.72(11) . . . . ?
Fe1 N1 C3 C4 -29.01(11) . . . . ?
P2 N3 C4 C3 109.09(11) . . . . ?
Fe1 N3 C4 C3 -50.71(13) . . . . ?
N1 C3 C4 N3 51.80(14) . . . . ?
C3 N1 C5 C6 82.74(13) . . . . ?
C1 N1 C5 C6 -148.90(11) . . . . ?
Fe1 N1 C5 C6 -32.86(12) . . . . ?
P3 N4 C6 C5 150.09(9) . . . . ?
Fe1 N4 C6 C5 -52.24(12) . . . . ?
N1 C5 C6 N4 55.54(14) . . . . ?
O2 P1 C7 C12 -173.64(11) . . . . ?
N2 P1 C7 C12 -41.23(13) . . . . ?
C13 P1 C7 C12 70.78(13) . . . . ?
K1 P1 C7 C12 163.52(9) . . . . ?
O2 P1 C7 C8 11.25(12) . . . . ?
N2 P1 C7 C8 143.66(10) . . . . ?
C13 P1 C7 C8 -104.33(11) . . . . ?
K1 P1 C7 C8 -11.59(15) . . . . ?
C12 C7 C8 C9 -0.5(2) . . . . ?
P1 C7 C8 C9 174.88(11) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C10 C11 C12 C7 1.4(2) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
P1 C7 C12 C11 -175.85(11) . . . . ?
O2 P1 C13 C18 164.15(11) . . . . ?
N2 P1 C13 C18 32.66(13) . . . . ?
C7 P1 C13 C18 -81.61(12) . . . . ?
K1 P1 C13 C18 137.53(12) . . . . ?
O2 P1 C13 C14 -21.92(12) . . . . ?
N2 P1 C13 C14 -153.42(11) . . . . ?
C7 P1 C13 C14 92.31(11) . . . . ?
K1 P1 C13 C14 -48.55(10) . . . . ?
C18 C13 C14 C15 -0.5(2) . . . . ?
P1 C13 C14 C15 -174.65(11) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
P1 C13 C18 C17 173.61(12) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
O3 P2 C19 C20 -104.92(11) . . . . ?
N3 P2 C19 C20 19.96(12) . . . . ?
C25 P2 C19 C20 137.24(11) . . . . ?
O3 P2 C19 C24 71.52(12) . . . . ?
N3 P2 C19 C24 -163.60(11) . . . . ?
C25 P2 C19 C24 -46.33(12) . . . . ?
C24 C19 C20 C21 1.2(2) . . . . ?
P2 C19 C20 C21 177.75(11) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
P2 C19 C24 C23 -178.36(11) . . . . ?
C22 C23 C24 C19 1.0(2) . . . . ?
O3 P2 C25 C30 25.33(13) . . . . ?
N3 P2 C25 C30 -99.76(12) . . . . ?
C19 P2 C25 C30 145.28(11) . . . . ?
O3 P2 C25 C26 -155.28(13) . . . . ?
N3 P2 C25 C26 79.63(14) . . . . ?
C19 P2 C25 C26 -35.32(14) . . . . ?
C30 C25 C26 C27 0.3(2) . . . . ?
P2 C25 C26 C27 -179.13(13) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C25 -1.1(2) . . . . ?
C26 C25 C30 C29 0.8(2) . . . . ?
P2 C25 C30 C29 -179.79(12) . . . . ?
O4 P3 C31 C36 157.73(11) . . . . ?
N4 P3 C31 C36 -71.93(12) . . . . ?
C37 P3 C31 C36 39.43(13) . . . . ?
K1 P3 C31 C36 146.77(9) 3_667 . . . ?
O4 P3 C31 C32 -22.42(12) . . . . ?
N4 P3 C31 C32 107.92(11) . . . . ?
C37 P3 C31 C32 -140.72(11) . . . . ?
K1 P3 C31 C32 -33.37(15) 3_667 . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
P3 C31 C32 C33 -179.38(11) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C33 C34 C35 C36 0.7(2) . . . . ?
C34 C35 C36 C31 -1.2(2) . . . . ?
C32 C31 C36 C35 0.6(2) . . . . ?
P3 C31 C36 C35 -179.55(11) . . . . ?
O4 P3 C37 C38 148.58(11) . . . . ?
N4 P3 C37 C38 18.98(12) . . . . ?
C31 P3 C37 C38 -94.61(11) . . . . ?
K1 P3 C37 C38 119.90(11) 3_667 . . . ?
O4 P3 C37 C42 -33.65(11) . . . . ?
N4 P3 C37 C42 -163.25(10) . . . . ?
C31 P3 C37 C42 83.16(11) . . . . ?
K1 P3 C37 C42 -62.33(10) 3_667 . . . ?
C42 C37 C38 C39 1.33(19) . . . . ?
P3 C37 C38 C39 179.07(10) . . . . ?
C42 C37 C38 K1 65.94(11) . . . . ?
P3 C37 C38 K1 -116.33(9) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
K1 C38 C39 C40 -72.88(12) . . . . ?
C37 C38 C39 K1 71.40(12) . . . . ?
C38 C39 C40 C41 0.5(2) . . . . ?
K1 C39 C40 C41 -76.59(12) . . . . ?
C38 C39 C40 K1 77.06(12) . . . . ?
C39 C40 C41 C42 0.7(2) . . . . ?
K1 C40 C41 C42 -72.56(12) . . . . ?
C39 C40 C41 K1 73.21(11) . . . . ?
C40 C41 C42 C37 -0.8(2) . . . . ?
K1 C41 C42 C37 -66.68(12) . . . . ?
C38 C37 C42 C41 -0.21(19) . . . . ?
P3 C37 C42 C41 -178.09(10) . . . . ?
