#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:35:37 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127454.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_7127454
loop_
_publ_author_name
'Choudhury, Anup'
'Pichon, Céline'
'Sutter, Jean-Pascal'
'Pamu, Dobbidi'
'Sarma, Bipul'
'Mudoi, Prashurya Pritam'
'Gogoi, Nayanmoni'
_publ_section_title
;
 Accessing water processable cyanido bridged chiral heterobimetallic
 Co(ii)-Fe(iii) one dimensional network.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              207
_journal_page_last               210
_journal_paper_doi               10.1039/d0cc05356b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H48 Co2 Fe2 K2 N22 O11'
_chemical_formula_sum            'C42 H48 Co2 Fe2 K2 N22 O11'
_chemical_formula_weight         1344.76
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.379(5)
_cell_angle_beta                 91.977(5)
_cell_angle_gamma                91.531(5)
_cell_formula_units_Z            1
_cell_length_a                   10.251(5)
_cell_length_b                   11.759(5)
_cell_length_c                   11.983(5)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.28
_cell_measurement_theta_min      2.38
_cell_volume                     1441.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker 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  0.1025
_diffrn_reflns_av_unetI/netI     0.1559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 2137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_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     739
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          1.380
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                6900
_reflns_number_total             12465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05356b2.cif
_cod_data_source_block           bsac190
_cod_depositor_comments
'Adding full bibliography for 7127453--7127454.cif.'
_cod_database_code               7127454
_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   0.822
_shelx_estimated_absorpt_t_max   0.862
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C21 C 0.1065(19) 0.4390(16) 0.7277(16) 0.029(5) Uani 1 1 d . . . . .
C22 C 0.106(2) 0.5237(17) 0.8139(18) 0.039(5) Uani 1 1 d . . . . .
H22 H 0.0474 0.5826 0.8123 0.046 Uiso 1 1 calc R U . . .
C23 C 0.197(2) 0.5158(18) 0.9013(18) 0.043(5) Uani 1 1 d . . . . .
H23 H 0.2018 0.5718 0.9586 0.052 Uiso 1 1 calc R U . . .
C24 C 0.280(2) 0.4256(18) 0.9040(16) 0.040(5) Uani 1 1 d . . . . .
H24 H 0.3383 0.4199 0.9645 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2774(19) 0.3435(17) 0.8180(14) 0.029(5) Uani 1 1 d . . . . .
C19 C 0.011(2) 0.434(2) 0.6281(18) 0.039(5) Uani 1 1 d . . . . .
C20 C -0.085(2) 0.5257(18) 0.6203(18) 0.049(6) Uani 1 1 d . . . . .
H20A H -0.0403 0.5983 0.6330 0.073 Uiso 1 1 calc R U . . .
H20B H -0.1491 0.5163 0.6757 0.073 Uiso 1 1 calc R U . . .
H20C H -0.1264 0.5219 0.5473 0.073 Uiso 1 1 calc R U . . .
C26 C 0.353(2) 0.2426(18) 0.8082(16) 0.034(5) Uani 1 1 d . . . . .
C27 C 0.450(2) 0.215(2) 0.9122(17) 0.055(7) Uani 1 1 d . . . . .
H27A H 0.4205 0.2518 0.9793 0.082 Uiso 1 1 calc R U . . .
H27B H 0.5370 0.2424 0.8983 0.082 Uiso 1 1 calc R U . . .
H27C H 0.4510 0.1342 0.9209 0.082 Uiso 1 1 calc R U . . .
C18 C -0.039(2) 0.219(2) 0.4199(17) 0.035(5) Uani 1 1 d . . . . .
C17 C -0.131(2) 0.178(2) 0.3263(19) 0.052(6) Uani 1 1 d . . . . .
H17 H -0.1579 0.2398 0.2787 0.062 Uiso 1 1 calc R U . . .
C16 C -0.247(2) 0.1209(18) 0.3801(16) 0.075(6) Uani 1 1 d . . . . .
H16A H -0.3012 0.0816 0.3234 0.113 Uiso 1 1 calc R U . . .
H16B H -0.2963 0.1776 0.4184 0.113 Uiso 1 1 calc R U . . .
H16C H -0.2154 0.0676 0.4326 0.113 Uiso 1 1 calc R U . . .
C28 C 0.350(2) 0.0214(19) 0.601(2) 0.045(6) Uani 1 1 d . . . . .
C29 C 0.412(2) -0.0891(19) 0.576(2) 0.064(7) Uani 1 1 d . . . . .
H29 H 0.4229 -0.1323 0.6440 0.076 Uiso 1 1 calc R U . . .
C30 C 0.537(2) -0.069(2) 0.526(3) 0.134(15) Uani 1 1 d . . . . .
H30A H 0.5871 -0.1367 0.5294 0.200 Uiso 1 1 calc R U . . .
H30B H 0.5828 -0.0072 0.5657 0.200 Uiso 1 1 calc R U . . .
H30C H 0.5221 -0.0507 0.4493 0.200 Uiso 1 1 calc R U . . .
C32 C 0.354(2) 0.3523(18) 0.415(2) 0.047(6) Uani 1 1 d . . . . .
C33 C 0.606(2) 0.4199(19) 0.362(2) 0.044(6) Uani 1 1 d . . . . .
C34 C 0.401(2) 0.562(2) 0.3448(19) 0.045(6) Uani 1 1 d . . . . .
C35 C 0.271(2) 0.4047(19) 0.2080(17) 0.037(5) Uani 1 1 d . . . . .
C36 C 0.468(3) 0.257(3) 0.2303(18) 0.062(8) Uani 1 1 d . . . . .
C31 C 0.522(2) 0.4745(17) 0.1560(15) 0.032(5) Uani 1 1 d . . . . .
C10 C 0.600(2) 0.4577(17) -0.2400(18) 0.037(5) Uani 1 1 d . . . . .
C9 C 0.585(2) 0.373(2) -0.331(2) 0.054(6) Uani 1 1 d . . . . .
H9 H 0.5223 0.3786 -0.3881 0.064 Uiso 1 1 calc R U . . .
C8 C 0.669(3) 0.285(2) -0.326(2) 0.057(7) Uani 1 1 d . . . . .
H8 H 0.6665 0.2283 -0.3827 0.069 Uiso 1 1 calc R U . . .
C7 C 0.757(2) 0.2810(18) -0.237(2) 0.044(6) Uani 1 1 d . . . . .
H7 H 0.8132 0.2201 -0.2326 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7640(18) 0.3663(18) -0.1543(18) 0.036(6) Uani 1 1 d . . . . .
C11 C 0.5090(18) 0.5580(18) -0.2408(19) 0.038(5) Uani 1 1 d . . . . .
C12 C 0.421(2) 0.586(2) -0.3333(18) 0.051(6) Uani 1 1 d . . . . .
H12A H 0.3599 0.6408 -0.3075 0.076 Uiso 1 1 calc R U . . .
H12B H 0.3748 0.5184 -0.3618 0.076 Uiso 1 1 calc R U . . .
H12C H 0.4709 0.6177 -0.3916 0.076 Uiso 1 1 calc R U . . .
C4 C 0.857(2) 0.3719(16) -0.0610(19) 0.035(5) Uani 1 1 d . . . . .
C5 C 0.949(2) 0.2760(16) -0.035(2) 0.051(6) Uani 1 1 d . . . . .
H5A H 0.9038 0.2187 0.0050 0.076 Uiso 1 1 calc R U . . .
H5B H 1.0222 0.3061 0.0109 0.076 Uiso 1 1 calc R U . . .
H5C H 0.9803 0.2429 -0.1029 0.076 Uiso 1 1 calc R U . . .
C13 C 0.503(3) 0.7743(19) -0.032(2) 0.054(6) Uani 1 1 d . . . . .
C14 C 0.419(3) 0.872(2) 0.016(2) 0.102(12) Uani 1 1 d . . . . .
H14 H 0.4738 0.9231 0.0656 0.123 Uiso 1 1 calc R U . . .
C15 C 0.308(4) 0.822(3) 0.083(3) 0.18(2) Uani 1 1 d . . . . .
H15A H 0.2451 0.7835 0.0325 0.264 Uiso 1 1 calc R U . . .
H15B H 0.2672 0.8821 0.1239 0.264 Uiso 1 1 calc R U . . .
H15C H 0.3429 0.7687 0.1341 0.264 Uiso 1 1 calc R U . . .
C3 C 0.915(2) 0.598(2) 0.135(2) 0.052(7) Uani 1 1 d . . . . .
C2 C 1.024(2) 0.6428(19) 0.2245(19) 0.056(7) Uani 1 1 d . . . . .
H2 H 1.1112 0.6305 0.1972 0.067 Uiso 1 1 calc R U . . .
C1 C 1.0015(19) 0.577(2) 0.3347(17) 0.084(7) Uani 1 1 d . . . . .
H1A H 1.0693 0.5994 0.3893 0.125 Uiso 1 1 calc R U . . .
H1B H 1.0036 0.4969 0.3185 0.125 Uiso 1 1 calc R U . . .
H1C H 0.9182 0.5963 0.3636 0.125 Uiso 1 1 calc R U . . .
C37 C 0.861(2) 0.766(2) -0.1635(16) 0.045(6) Uani 1 1 d . . . . .
C41 C 0.993(3) 0.956(2) -0.076(3) 0.063(8) Uani 1 1 d . . . . .
C38 C 0.769(3) 0.9716(16) -0.208(2) 0.056(7) Uani 1 1 d . . . . .
C40 C 1.1041(19) 0.830(2) -0.2333(19) 0.049(6) Uani 1 1 d . . . . .
C42 C 0.887(3) 0.851(2) -0.373(2) 0.056(7) Uani 1 1 d . . . . .
C39 C 1.008(2) 1.0407(17) -0.2768(19) 0.043(6) Uani 1 1 d . . . . .
N6 N 0.1877(16) 0.3541(14) 0.7289(15) 0.033(4) Uani 1 1 d . . . . .
N7 N 0.3367(17) 0.1824(15) 0.7216(16) 0.041(5) Uani 1 1 d . . . . .
N8 N 0.3953(18) 0.0778(13) 0.6996(16) 0.044(5) Uani 1 1 d . . . . .
H8A H 0.4541 0.0508 0.7433 0.053 Uiso 1 1 calc R U . . .
N9 N 0.0199(17) 0.3428(15) 0.5676(14) 0.033(4) Uani 1 1 d . . . . .
N10 N -0.0616(17) 0.3171(16) 0.4740(15) 0.048(5) Uani 1 1 d . . . . .
H10 H -0.1220 0.3615 0.4527 0.057 Uiso 1 1 calc R U . . .
N16 N 0.3008(18) 0.3121(15) 0.4885(13) 0.036(4) Uani 1 1 d . . . . .
N13 N 0.703(2) 0.4187(17) 0.4067(15) 0.056(6) Uani 1 1 d . . . . .
N15 N 0.379(2) 0.649(2) 0.376(2) 0.077(7) Uani 1 1 d . . . . .
N14 N 0.165(2) 0.393(2) 0.1596(19) 0.071(7) Uani 1 1 d . . . . .
N12 N 0.478(3) 0.1673(19) 0.184(2) 0.107(10) Uani 1 1 d . . . . .
N11 N 0.5750(16) 0.5090(16) 0.0807(16) 0.042(5) Uani 1 1 d . . . . .
N1 N 0.6791(16) 0.4550(14) -0.1573(13) 0.031(4) Uani 1 1 d . . . . .
N2 N 0.5358(17) 0.6231(14) -0.1456(14) 0.035(4) Uani 1 1 d . . . . .
N3 N 0.4649(17) 0.7138(15) -0.1222(15) 0.045(5) Uani 1 1 d . . . . .
H3 H 0.3986 0.7314 -0.1633 0.054 Uiso 1 1 calc R U . . .
N4 N 0.8442(16) 0.4637(13) 0.0011(14) 0.030(4) Uani 1 1 d . . . . .
N5 N 0.9318(17) 0.4906(14) 0.0846(14) 0.040(5) Uani 1 1 d . . . . .
H5 H 0.9923 0.4459 0.1053 0.048 Uiso 1 1 calc R U . . .
N17 N 0.8134(19) 0.6896(14) -0.1293(16) 0.047(5) Uani 1 1 d . . . . .
N19 N 0.864(3) 0.826(2) -0.465(3) 0.110(10) Uani 1 1 d . . . . .
N20 N 1.030(3) 0.981(3) 0.014(2) 0.112(10) Uani 1 1 d . . . . .
N18 N 1.2049(19) 0.7872(18) -0.2307(19) 0.064(6) Uani 1 1 d . . . . .
N21 N 0.664(2) 1.007(2) -0.190(2) 0.073(7) Uani 1 1 d . . . . .
N22 N 0.0572(17) 0.1224(17) 0.6833(16) 0.048(5) Uani 1 1 d . . . . .
O5 O 0.2666(13) 0.0635(13) 0.5442(13) 0.046(4) Uani 1 1 d . . . . .
O6 O 0.0601(14) 0.1662(15) 0.4451(13) 0.062(5) Uani 1 1 d . . . . .
O8 O 0.3255(13) -0.1474(11) 0.4965(15) 0.096(6) Uani 1 1 d . . . . .
O12 O -0.0717(17) 0.0883(19) 0.2651(13) 0.113(7) Uani 1 1 d . . . . .
O1 O 0.6011(18) 0.7480(13) 0.0262(14) 0.062(5) Uani 1 1 d . . . . .
O2 O 0.8221(15) 0.6537(12) 0.1114(12) 0.048(4) Uani 1 1 d . . . . .
O3 O 0.3690(16) 0.9359(13) -0.0839(15) 0.102(5) Uani 1 1 d . . . . .
O10 O 0.6876(16) 1.0787(16) 0.0610(13) 0.119(6) Uani 1 1 d . . . . .
H10A H 0.6161 1.0722 0.0110 0.143 Uiso 1 1 calc R U . . .
H10B H 0.7173 1.1502 0.0886 0.143 Uiso 1 1 calc R U . . .
O11 O 0.1797(14) 0.0824(14) 0.2214(15) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.2675 0.0958 0.2081 0.111 Uiso 1 1 calc R U . . .
H11B H 0.1159 0.1171 0.1787 0.111 Uiso 1 1 calc R U . . .
O9 O 0.709(3) 0.785(2) 0.3167(17) 0.211(16) Uani 1 1 d . . . . .
H9A H 0.6381 0.8151 0.3534 0.253 Uiso 1 1 calc R U . . .
H9B H 0.7475 0.7199 0.3421 0.253 Uiso 1 1 calc R U . . .
Fe1 Fe 0.4344(4) 0.4102(3) 0.2853(3) 0.0318(4) Uani 1 1 d . . . . .
Fe2 Fe 0.9370(4) 0.9017(3) -0.2207(4) 0.0407(5) Uani 1 1 d . . . . .
Co1 Co 0.17778(19) 0.22344(16) 0.59589(17) 0.0317(7) Uani 1 1 d . . . . .
Co2 Co 0.69326(19) 0.58797(17) -0.02937(16) 0.0320(7) Uani 1 1 d . . . . .
K2 K 0.1044(8) -0.0688(6) 0.3976(6) 0.109(3) Uani 1 1 d . . . . .
K1 K 0.8070(7) 0.8934(6) 0.1249(6) 0.099(2) Uani 1 1 d . . . . .
O4 O 1.0053(18) 0.7555(14) 0.2497(16) 0.107(6) Uani 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N6 C21 C22 122(2) . . ?
N6 C21 C19 114.0(18) . . ?
C22 C21 C19 123.6(18) . . ?
C23 C22 C21 117.2(19) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.4 . . ?
C24 C23 C22 120.4(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 N6 118.1(18) . . ?
C24 C25 C26 128.5(18) . . ?
N6 C25 C26 113.4(17) . . ?
N9 C19 C20 130(2) . . ?
N9 C19 C21 112.5(19) . . ?
C20 C19 C21 118(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C26 C25 117.1(18) . . ?
N7 C26 C27 125.2(19) . . ?
C25 C26 C27 117.7(17) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C18 N10 119(2) . . ?
O6 C18 C17 122(2) . . ?
N10 C18 C17 118(2) . . ?
O12 C17 C18 108.1(18) . . ?
O12 C17 C16 105(2) . . ?
C18 C17 C16 106.4(18) . . ?
O12 C17 H17 112.4 . . ?
C18 C17 H17 112.5 . . ?
C16 C17 H17 112.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C28 N8 120(2) . . ?
O5 C28 C29 126(2) . . ?
N8 C28 C29 114(2) . . ?
O8 C29 C30 109(2) . . ?
O8 C29 C28 105(2) . . ?
C30 C29 C28 110(2) . . ?
O8 C29 H29 111.0 . . ?
C30 C29 H29 111.0 . . ?
C28 C29 H29 111.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N16 C32 Fe1 176(2) . . ?
N13 C33 Fe1 176(2) . . ?
N15 C34 Fe1 178(2) . . ?
N14 C35 Fe1 176(2) . . ?
N12 C36 Fe1 171(2) . . ?
N11 C31 Fe1 177.9(16) . . ?
N1 C10 C9 126(2) . . ?
N1 C10 C11 116.2(19) . . ?
C9 C10 C11 118(2) . . ?
C8 C9 C10 116(2) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 H9 122.2 . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.6 . . ?
N1 C6 C7 120(2) . . ?
N1 C6 C4 115.0(18) . . ?
C7 C6 C4 125(2) . . ?
N2 C11 C12 126.4(19) . . ?
N2 C11 C10 107.6(18) . . ?
C12 C11 C10 126(2) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C4 C6 111.5(17) . . ?
N4 C4 C5 125(2) . . ?
C6 C4 C5 123.4(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C13 N3 121(2) . . ?
O1 C13 C14 117(2) . . ?
N3 C13 C14 121(2) . . ?
C15 C14 O3 113(2) . . ?
C15 C14 C13 110(2) . . ?
O3 C14 C13 106(2) . . ?
C15 C14 H14 109.0 . . ?
O3 C14 H14 109.5 . . ?
C13 C14 H14 109.6 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 H15C 111.2 . . ?
H15A C15 H15C 108.2 . . ?
H15B C15 H15C 108.4 . . ?
O2 C3 N5 121(2) . . ?
O2 C3 C2 122(2) . . ?
N5 C3 C2 117(2) . . ?
O4 C2 C1 106.9(19) . . ?
O4 C2 C3 108.9(19) . . ?
C1 C2 C3 107.7(19) . . ?
O4 C2 H2 111.0 . . ?
C1 C2 H2 111.1 . . ?
C3 C2 H2 111.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N17 C37 Fe2 177(2) . . ?
N20 C41 Fe2 175(3) . . ?
N20 C41 K1 63(2) . . ?
Fe2 C41 K1 116.6(10) . . ?
N21 C38 Fe2 172(2) . . ?
N18 C40 Fe2 174(2) . . ?
N19 C42 Fe2 175(3) . . ?
N22 C39 Fe2 175.2(17) 1_664 . ?
C21 N6 C25 121.0(17) . . ?
C21 N6 Co1 120.2(15) . . ?
C25 N6 Co1 118.7(13) . . ?
C26 N7 N8 125(2) . . ?
C26 N7 Co1 119.7(14) . . ?
N8 N7 Co1 114.1(14) . . ?
C28 N8 N7 114.0(18) . . ?
C28 N8 H8A 122.9 . . ?
N7 N8 H8A 123.0 . . ?
C19 N9 N10 122.8(19) . . ?
C19 N9 Co1 121.5(15) . . ?
N10 N9 Co1 115.5(13) . . ?
C18 N10 N9 115.0(19) . . ?
C18 N10 H10 122.5 . . ?
N9 N10 H10 122.5 . . ?
C32 N16 Co1 168.0(17) . . ?
C31 N11 Co2 168.5(17) . . ?
C10 N1 C6 118.0(18) . . ?
C10 N1 Co2 122.2(15) . . ?
C6 N1 Co2 119.7(14) . . ?
N3 N2 C11 120.1(18) . . ?
N3 N2 Co2 117.2(14) . . ?
C11 N2 Co2 122.7(13) . . ?
C13 N3 N2 115.2(18) . . ?
C13 N3 H3 122.5 . . ?
N2 N3 H3 122.3 . . ?
C4 N4 N5 120.1(18) . . ?
C4 N4 Co2 123.4(15) . . ?
N5 N4 Co2 116.4(12) . . ?
N4 N5 C3 113.4(17) . . ?
N4 N5 H5 123.4 . . ?
C3 N5 H5 123.3 . . ?
C37 N17 Co2 160.3(19) . . ?
C42 N19 K2 106(3) . 1_664 ?
C41 N20 K1 96(2) . . ?
C39 N22 Co1 162.2(16) 1_446 . ?
C28 O5 Co1 121.6(16) . . ?
C28 O5 K2 121.2(16) . . ?
Co1 O5 K2 112.2(6) . . ?
C18 O6 Co1 118.9(14) . . ?
C18 O6 K2 126.8(15) . . ?
Co1 O6 K2 108.9(7) . . ?
C29 O8 K2 128.0(11) . . ?
C17 O12 K1 130.1(13) . 1_445 ?
C17 O12 K2 117.2(13) . . ?
K1 O12 K2 92.7(6) 1_445 . ?
C13 O1 Co2 114.9(14) . . ?
C13 O1 K1 128.8(15) . . ?
Co2 O1 K1 106.4(7) . . ?
C3 O2 Co2 116.9(15) . . ?
C3 O2 K1 127.1(16) . . ?
Co2 O2 K1 108.2(5) . . ?
K1 O10 H10A 120.0 . . ?
K1 O10 H10B 120.0 . . ?
H10A O10 H10B 120.0 . . ?
K2 O11 H11A 120.0 . . ?
K2 O11 H11B 120.0 . . ?
H11A O11 H11B 120.0 . . ?
K1 O9 H9A 120.0 . . ?
K1 O9 H9B 120.0 . . ?
H9A O9 H9B 120.0 . . ?
C35 Fe1 C32 90.0(9) . . ?
C35 Fe1 C34 90.2(10) . . ?
C32 Fe1 C34 87.6(9) . . ?
C35 Fe1 C36 90.3(10) . . ?
C32 Fe1 C36 90.7(9) . . ?
C34 Fe1 C36 178.2(12) . . ?
C35 Fe1 C33 178.1(12) . . ?
C32 Fe1 C33 91.7(10) . . ?
C34 Fe1 C33 89.0(10) . . ?
C36 Fe1 C33 90.5(11) . . ?
C35 Fe1 C31 91.7(8) . . ?
C32 Fe1 C31 177.6(11) . . ?
C34 Fe1 C31 90.7(8) . . ?
C36 Fe1 C31 90.9(9) . . ?
C33 Fe1 C31 86.6(8) . . ?
C41 Fe2 C37 91.6(10) . . ?
C41 Fe2 C39 88.2(10) . . ?
C37 Fe2 C39 178.0(11) . . ?
C41 Fe2 C40 88.0(11) . . ?
C37 Fe2 C40 90.9(10) . . ?
C39 Fe2 C40 91.1(9) . . ?
C41 Fe2 C38 92.2(11) . . ?
C37 Fe2 C38 88.3(9) . . ?
C39 Fe2 C38 89.7(9) . . ?
C40 Fe2 C38 179.2(12) . . ?
C41 Fe2 C42 177.0(14) . . ?
C37 Fe2 C42 91.1(10) . . ?
C39 Fe2 C42 89.1(10) . . ?
C40 Fe2 C42 90.7(10) . . ?
C38 Fe2 C42 89.2(11) . . ?
N22 Co1 N16 172.7(7) . . ?
N22 Co1 N6 92.0(7) . . ?
N16 Co1 N6 95.3(7) . . ?
N22 Co1 O5 84.6(6) . . ?
N16 Co1 O5 89.8(6) . . ?
N6 Co1 O5 141.4(6) . . ?
N22 Co1 N9 90.8(7) . . ?
N16 Co1 N9 91.4(7) . . ?
N6 Co1 N9 71.2(6) . . ?
O5 Co1 N9 147.1(6) . . ?
N22 Co1 O6 86.9(7) . . ?
N16 Co1 O6 87.2(6) . . ?
N6 Co1 O6 141.7(7) . . ?
O5 Co1 O6 76.6(6) . . ?
N9 Co1 O6 70.5(6) . . ?
N22 Co1 N7 86.6(7) . . ?
N16 Co1 N7 96.0(6) . . ?
N6 Co1 N7 70.8(7) . . ?
O5 Co1 N7 70.5(6) . . ?
N9 Co1 N7 141.8(6) . . ?
O6 Co1 N7 147.0(7) . . ?
N11 Co2 N17 172.3(7) . . ?
N11 Co2 N1 96.3(7) . . ?
N17 Co2 N1 91.2(6) . . ?
N11 Co2 N2 94.6(7) . . ?
N17 Co2 N2 86.3(7) . . ?
N1 Co2 N2 71.0(7) . . ?
N11 Co2 N4 90.1(6) . . ?
N17 Co2 N4 94.0(6) . . ?
N1 Co2 N4 70.4(6) . . ?
N2 Co2 N4 141.4(6) . . ?
N11 Co2 O2 90.1(7) . . ?
N17 Co2 O2 85.1(7) . . ?
N1 Co2 O2 141.3(6) . . ?
N2 Co2 O2 146.6(6) . . ?
N4 Co2 O2 71.5(6) . . ?
N11 Co2 O1 86.1(7) . . ?
N17 Co2 O1 87.0(7) . . ?
N1 Co2 O1 142.0(7) . . ?
N2 Co2 O1 71.0(6) . . ?
N4 Co2 O1 147.6(7) . . ?
O2 Co2 O1 76.4(6) . . ?
O8 K2 O5 56.7(4) . . ?
O8 K2 O4 106.6(5) . 1_445 ?
O5 K2 O4 162.8(6) . 1_445 ?
O8 K2 O6 114.6(5) . . ?
O5 K2 O6 57.9(5) . . ?
O4 K2 O6 138.1(6) 1_445 . ?
O8 K2 O11 108.4(5) . . ?
O5 K2 O11 87.8(5) . . ?
O4 K2 O11 94.9(6) 1_445 . ?
O6 K2 O11 65.4(5) . . ?
O8 K2 O12 158.8(6) . . ?
O5 K2 O12 108.9(5) . . ?
O4 K2 O12 85.9(5) 1_445 . ?
O6 K2 O12 52.5(5) . . ?
O11 K2 O12 52.4(5) . . ?
O8 K2 N19 105.5(7) . 1_446 ?
O5 K2 N19 108.9(7) . 1_446 ?
O4 K2 N19 77.8(7) 1_445 1_446 ?
O6 K2 N19 98.0(6) . 1_446 ?
O11 K2 N19 146.0(7) . 1_446 ?
O12 K2 N19 93.7(7) . 1_446 ?
O8 K2 K1 148.0(3) . 1_445 ?
O5 K2 K1 151.8(4) . 1_445 ?
O4 K2 K1 43.1(4) 1_445 1_445 ?
O6 K2 K1 95.0(4) . 1_445 ?
O11 K2 K1 72.0(4) . 1_445 ?
O12 K2 K1 43.0(4) . 1_445 ?
N19 K2 K1 80.7(6) 1_446 1_445 ?
O10 K1 O2 148.4(6) . . ?
O10 K1 O1 91.7(6) . . ?
O2 K1 O1 57.4(5) . . ?
O10 K1 O9 117.0(6) . . ?
O2 K1 O9 66.5(5) . . ?
O1 K1 O9 78.1(8) . . ?
O10 K1 N20 86.0(7) . . ?
O2 K1 N20 106.5(7) . . ?
O1 K1 N20 126.4(7) . . ?
O9 K1 N20 147.5(9) . . ?
O10 K1 O12 73.9(6) . 1_665 ?
O2 K1 O12 137.4(6) . 1_665 ?
O1 K1 O12 157.1(5) . 1_665 ?
O9 K1 O12 92.5(7) . 1_665 ?
N20 K1 O12 71.2(7) . 1_665 ?
O10 K1 O4 157.2(6) . . ?
O2 K1 O4 54.5(4) . . ?
O1 K1 O4 110.7(5) . . ?
O9 K1 O4 65.5(7) . . ?
N20 K1 O4 84.4(7) . . ?
O12 K1 O4 83.4(5) 1_665 . ?
O10 K1 C41 81.8(6) . . ?
O2 K1 C41 99.5(6) . . ?
O1 K1 C41 106.0(6) . . ?
O9 K1 C41 160.9(7) . . ?
N20 K1 C41 20.9(6) . . ?
O12 K1 C41 89.8(6) 1_665 . ?
O4 K1 C41 95.9(7) . . ?
O10 K1 K2 118.1(4) . 1_665 ?
O2 K1 K2 93.2(4) . 1_665 ?
O1 K1 K2 144.6(4) . 1_665 ?
O9 K1 K2 71.6(7) . 1_665 ?
N20 K1 K2 77.5(6) . 1_665 ?
O12 K1 K2 44.3(4) 1_665 1_665 ?
O4 K1 K2 39.4(3) . 1_665 ?
C41 K1 K2 97.4(6) . 1_665 ?
C2 O4 K2 139.8(15) . 1_665 ?
C2 O4 K1 122.6(14) . . ?
K2 O4 K1 97.5(5) 1_665 . ?
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
C21 N6 1.32(2) . ?
C21 C22 1.41(3) . ?
C21 C19 1.51(3) . ?
C22 C23 1.38(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 N6 1.40(2) . ?
C25 C26 1.44(3) . ?
C19 N9 1.28(3) . ?
C19 C20 1.48(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 N7 1.24(2) . ?
C26 C27 1.62(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 O6 1.24(3) . ?
C18 N10 1.33(3) . ?
C18 C17 1.50(3) . ?
C17 O12 1.42(3) . ?
C17 C16 1.52(3) . ?
C17 H17 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 O5 1.20(3) . ?
C28 N8 1.39(3) . ?
C28 C29 1.49(3) . ?
C29 O8 1.43(3) . ?
C29 C30 1.44(3) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 N16 1.16(2) . ?
C32 Fe1 1.93(2) . ?
C33 N13 1.11(3) . ?
C33 Fe1 1.95(3) . ?
C34 N15 1.11(3) . ?
C34 Fe1 1.94(2) . ?
C35 N14 1.22(3) . ?
C35 Fe1 1.88(2) . ?
C36 N12 1.17(3) . ?
C36 Fe1 1.94(3) . ?
C31 N11 1.15(2) . ?
C31 Fe1 1.98(2) . ?
C10 N1 1.26(3) . ?
C10 C9 1.44(3) . ?
C10 C11 1.52(3) . ?
C9 C8 1.37(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.38(3) . ?
C8 H8 0.9300 . ?
C7 C6 1.38(3) . ?
C7 H7 0.9300 . ?
C6 N1 1.38(3) . ?
C6 C4 1.44(3) . ?
C11 N2 1.36(3) . ?
C11 C12 1.46(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 N4 1.30(2) . ?
C4 C5 1.53(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C13 O1 1.25(3) . ?
C13 N3 1.31(3) . ?
C13 C14 1.56(3) . ?
C14 C15 1.52(4) . ?
C14 O3 1.53(3) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9713 . ?
C15 H15B 0.9714 . ?
C15 H15C 0.9723 . ?
C3 O2 1.20(3) . ?
C3 N5 1.40(3) . ?
C3 C2 1.58(3) . ?
C2 O4 1.37(3) . ?
C2 C1 1.57(3) . ?
C2 H2 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C37 N17 1.11(2) . ?
C37 Fe2 1.92(2) . ?
C41 N20 1.15(3) . ?
C41 Fe2 1.89(3) . ?
C41 K1 3.21(3) . ?
C38 N21 1.18(3) . ?
C38 Fe2 1.93(3) . ?
C40 N18 1.16(3) . ?
C40 Fe2 1.94(2) . ?
C42 N19 1.14(3) . ?
C42 Fe2 1.95(3) . ?
C39 N22 1.20(2) 1_664 ?
C39 Fe2 1.93(2) . ?
N6 Co1 2.166(16) . ?
N7 N8 1.40(2) . ?
N7 Co1 2.256(19) . ?
N8 H8A 0.8600 . ?
N9 N10 1.39(2) . ?
N9 Co1 2.196(18) . ?
N10 H10 0.8600 . ?
N16 Co1 2.118(18) . ?
N11 Co2 2.055(18) . ?
N1 Co2 2.143(17) . ?
N2 N3 1.33(2) . ?
N2 Co2 2.155(18) . ?
N3 H3 0.8600 . ?
N4 N5 1.34(2) . ?
N4 Co2 2.189(16) . ?
N5 H5 0.8600 . ?
N17 Co2 2.126(17) . ?
N19 K2 3.25(3) 1_664 ?
N20 K1 2.87(3) . ?
N22 C39 1.20(2) 1_446 ?
N22 Co1 2.037(19) . ?
O5 Co1 2.187(15) . ?
O5 K2 2.776(16) . ?
O6 Co1 2.208(16) . ?
O6 K2 2.850(19) . ?
O8 K2 2.722(16) . ?
O12 K1 3.001(19) 1_445 ?
O12 K2 3.07(2) . ?
O1 Co2 2.217(15) . ?
O1 K1 2.871(18) . ?
O2 Co2 2.207(15) . ?
O2 K1 2.825(16) . ?
O10 K1 2.656(17) . ?
O10 H10A 0.9300 . ?
O10 H10B 0.9300 . ?
O11 K2 2.927(18) . ?
O11 H11A 0.9300 . ?
O11 H11B 0.9300 . ?
O9 K1 2.87(2) . ?
O9 H9A 0.9300 . ?
O9 H9B 0.9300 . ?
K2 O4 2.811(17) 1_445 ?
K2 N19 3.25(3) 1_446 ?
K2 K1 4.392(7) 1_445 ?
K1 O12 3.001(19) 1_665 ?
K1 O4 3.027(19) . ?
K1 K2 4.392(7) 1_665 ?
O4 K2 2.810(17) 1_665 ?
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
N6 C21 C22 C23 1(3) . . . . ?
C19 C21 C22 C23 178.3(18) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 N6 -1(3) . . . . ?
C23 C24 C25 C26 -178(2) . . . . ?
N6 C21 C19 N9 5(3) . . . . ?
C22 C21 C19 N9 -172.4(18) . . . . ?
N6 C21 C19 C20 179.6(18) . . . . ?
C22 C21 C19 C20 2(3) . . . . ?
C24 C25 C26 N7 -178(2) . . . . ?
N6 C25 C26 N7 4(3) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
N6 C25 C26 C27 -174.1(18) . . . . ?
O6 C18 C17 O12 -11(3) . . . . ?
N10 C18 C17 O12 166.2(19) . . . . ?
O6 C18 C17 C16 101(2) . . . . ?
N10 C18 C17 C16 -82(2) . . . . ?
O5 C28 C29 O8 -19(3) . . . . ?
N8 C28 C29 O8 161.6(17) . . . . ?
O5 C28 C29 C30 98(3) . . . . ?
N8 C28 C29 C30 -81(3) . . . . ?
N1 C10 C9 C8 -2(3) . . . . ?
C11 C10 C9 C8 179.8(19) . . . . ?
C10 C9 C8 C7 2(3) . . . . ?
C9 C8 C7 C6 -2(4) . . . . ?
C8 C7 C6 N1 2(3) . . . . ?
C8 C7 C6 C4 -177(2) . . . . ?
N1 C10 C11 N2 -1(2) . . . . ?
C9 C10 C11 N2 177.1(18) . . . . ?
N1 C10 C11 C12 172(2) . . . . ?
C9 C10 C11 C12 -10(3) . . . . ?
N1 C6 C4 N4 -2(3) . . . . ?
C7 C6 C4 N4 177.3(18) . . . . ?
N1 C6 C4 C5 173.0(18) . . . . ?
C7 C6 C4 C5 -8(3) . . . . ?
O1 C13 C14 C15 -92(3) . . . . ?
N3 C13 C14 C15 79(3) . . . . ?
O1 C13 C14 O3 146(2) . . . . ?
N3 C13 C14 O3 -43(3) . . . . ?
O2 C3 C2 O4 -12(3) . . . . ?
N5 C3 C2 O4 169(2) . . . . ?
O2 C3 C2 C1 104(2) . . . . ?
N5 C3 C2 C1 -75(3) . . . . ?
C22 C21 N6 C25 1(3) . . . . ?
C19 C21 N6 C25 -176.9(17) . . . . ?
C22 C21 N6 Co1 177.8(15) . . . . ?
C19 C21 N6 Co1 0(2) . . . . ?
C24 C25 N6 C21 -1(3) . . . . ?
C26 C25 N6 C21 176.8(18) . . . . ?
C24 C25 N6 Co1 -178.0(14) . . . . ?
C26 C25 N6 Co1 0(2) . . . . ?
C25 C26 N7 N8 -175.8(17) . . . . ?
C27 C26 N7 N8 2(3) . . . . ?
C25 C26 N7 Co1 -6(3) . . . . ?
C27 C26 N7 Co1 171.9(15) . . . . ?
O5 C28 N8 N7 -1(3) . . . . ?
C29 C28 N8 N7 179.3(16) . . . . ?
C26 N7 N8 C28 173.6(19) . . . . ?
Co1 N7 N8 C28 3(2) . . . . ?
C20 C19 N9 N10 4(3) . . . . ?
C21 C19 N9 N10 177.3(15) . . . . ?
C20 C19 N9 Co1 178.0(16) . . . . ?
C21 C19 N9 Co1 -9(2) . . . . ?
O6 C18 N10 N9 -10(3) . . . . ?
C17 C18 N10 N9 173.2(17) . . . . ?
C19 N9 N10 C18 179.8(19) . . . . ?
Co1 N9 N10 C18 5(2) . . . . ?
C9 C10 N1 C6 3(3) . . . . ?
C11 C10 N1 C6 -179.2(16) . . . . ?
C9 C10 N1 Co2 179.0(15) . . . . ?
C11 C10 N1 Co2 -3(2) . . . . ?
C7 C6 N1 C10 -3(3) . . . . ?
C4 C6 N1 C10 176.7(17) . . . . ?
C7 C6 N1 Co2 -179.0(14) . . . . ?
C4 C6 N1 Co2 0(2) . . . . ?
C12 C11 N2 N3 11(3) . . . . ?
C10 C11 N2 N3 -176.3(16) . . . . ?
C12 C11 N2 Co2 -168.3(15) . . . . ?
C10 C11 N2 Co2 5(2) . . . . ?
O1 C13 N3 N2 1(4) . . . . ?
C14 C13 N3 N2 -171(2) . . . . ?
C11 N2 N3 C13 -176(2) . . . . ?
Co2 N2 N3 C13 3(2) . . . . ?
C6 C4 N4 N5 -172.3(16) . . . . ?
C5 C4 N4 N5 13(3) . . . . ?
C6 C4 N4 Co2 3(2) . . . . ?
C5 C4 N4 Co2 -172.0(15) . . . . ?
C4 N4 N5 C3 172.4(18) . . . . ?
Co2 N4 N5 C3 -3(2) . . . . ?
O2 C3 N5 N4 7(3) . . . . ?
C2 C3 N5 N4 -173.2(17) . . . . ?
N8 C28 O5 Co1 -3(3) . . . . ?
C29 C28 O5 Co1 177.2(15) . . . . ?
N8 C28 O5 K2 -156.1(14) . . . . ?
C29 C28 O5 K2 24(3) . . . . ?
N10 C18 O6 Co1 10(3) . . . . ?
C17 C18 O6 Co1 -173.4(15) . . . . ?
N10 C18 O6 K2 160.8(14) . . . . ?
C17 C18 O6 K2 -22(3) . . . . ?
C30 C29 O8 K2 -113(2) . . . . ?
C28 C29 O8 K2 5(2) . . . . ?
C18 C17 O12 K1 154.1(14) . . . 1_445 ?
C16 C17 O12 K1 41(3) . . . 1_445 ?
C18 C17 O12 K2 34(2) . . . . ?
C16 C17 O12 K2 -79.1(17) . . . . ?
N3 C13 O1 Co2 -4(3) . . . . ?
C14 C13 O1 Co2 168.1(18) . . . . ?
N3 C13 O1 K1 136.9(18) . . . . ?
C14 C13 O1 K1 -51(3) . . . . ?
N5 C3 O2 Co2 -8(3) . . . . ?
C2 C3 O2 Co2 172.9(16) . . . . ?
N5 C3 O2 K1 -153.2(16) . . . . ?
C2 C3 O2 K1 27(3) . . . . ?
K1 C41 Fe2 C37 -34.0(11) . . . . ?
K1 C41 Fe2 C39 144.0(11) . . . . ?
K1 C41 Fe2 C40 -124.8(12) . . . . ?
K1 C41 Fe2 C38 54.4(11) . . . . ?
C1 C2 O4 K2 58(3) . . . 1_665 ?
C3 C2 O4 K2 173.9(17) . . . 1_665 ?
C1 C2 O4 K1 -123.2(16) . . . . ?
C3 C2 O4 K1 -7(3) . . . . ?
