#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014555.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_7014555
loop_
_publ_author_name
'Kang, Ling-Chen'
'Yao, Min-Xia'
'Chen, Xin'
'Li, Yi-Zhi'
'Song, You'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Hexanuclear Fe(III)(2)Co(III)(2)M(II)(2) (M = Cu, Ni, Mn) clusters
 based on Kläui's tripodal ligand and tricyanometalates: syntheses,
 structures and magnetic properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/c0dt00954g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C58 H90 B2 Co2 Cu2 Fe2 N18 O18 P6, 6(H2 O)'
_chemical_formula_sum            'C58 H102 B2 Co2 Cu2 Fe2 N18 O24 P6'
_chemical_formula_weight         1999.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.191(3)
_cell_angle_beta                 103.093(3)
_cell_angle_gamma                108.014(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4121(19)
_cell_length_b                   13.054(2)
_cell_length_c                   17.391(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2271.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1125P)²+1.1030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                6272
_reflns_number_total             7841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00954G.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7014555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.0953(5) 0.2197(5) -0.0199(4) 0.0578(14) Uani 1 1 d . . .
H1 H -0.1903 0.1901 -0.0340 0.069 Uiso 1 1 d R . .
C1 C 0.3242(4) 0.4661(4) 0.0804(2) 0.0376(9) Uani 1 1 d . . .
C2 C 0.3029(4) 0.3123(3) -0.0526(2) 0.0383(9) Uani 1 1 d . . .
C3 C 0.3175(4) 0.2623(4) 0.0883(3) 0.0472(10) Uani 1 1 d . . .
C4 C 0.0970(5) 0.0603(4) -0.0766(3) 0.0537(11) Uani 1 1 d . . .
H4 H 0.1763 0.0553 -0.0773 0.064 Uiso 1 1 calc R . .
C5 C -0.0221(6) -0.0288(4) -0.1123(3) 0.0639(14) Uani 1 1 d . . .
H5 H -0.0386 -0.1038 -0.1414 0.077 Uiso 1 1 calc R . .
C6 C -0.1101(6) 0.0157(4) -0.0963(3) 0.0635(14) Uani 1 1 d . . .
H6 H -0.1994 -0.0243 -0.1124 0.076 Uiso 1 1 calc R . .
C7 C 0.1405(5) 0.3495(4) 0.1840(3) 0.0507(11) Uani 1 1 d . . .
H7 H 0.2263 0.3833 0.2192 0.061 Uiso 1 1 calc R . .
C8 C 0.0301(6) 0.3285(5) 0.2101(4) 0.0671(14) Uani 1 1 d . . .
H8 H 0.0276 0.3457 0.2644 0.080 Uiso 1 1 calc R . .
C9 C -0.0715(6) 0.2779(5) 0.1388(4) 0.0676(14) Uani 1 1 d . . .
H9 H -0.1587 0.2529 0.1356 0.081 Uiso 1 1 calc R . .
C10 C 0.0969(5) 0.4400(4) -0.0837(3) 0.0540(12) Uani 1 1 d . . .
H10 H 0.1761 0.4864 -0.0853 0.065 Uiso 1 1 calc R . .
C11 C -0.0237(6) 0.4410(5) -0.1218(3) 0.0658(14) Uani 1 1 d . . .
H11 H -0.0407 0.4868 -0.1532 0.079 Uiso 1 1 calc R . .
C12 C -0.1106(5) 0.3616(5) -0.1035(3) 0.0612(13) Uani 1 1 d . . .
H12 H -0.2000 0.3431 -0.1201 0.073 Uiso 1 1 calc R . .
C13 C 0.6309(9) 0.8936(8) 0.5216(4) 0.107(3) Uani 1 1 d D . .
H13 H 0.5422 0.8735 0.5245 0.128 Uiso 1 1 calc R . .
C14 C 0.7052(8) 0.8301(8) 0.5312(4) 0.105(3) Uani 1 1 d D . .
H14 H 0.6815 0.7587 0.5442 0.126 Uiso 1 1 calc R . .
C15 C 0.8239(7) 0.8909(7) 0.5253(4) 0.092(2) Uani 1 1 d D . .
H15 H 0.9001 0.8700 0.5326 0.110 Uiso 1 1 calc R . .
C16 C 0.8179(7) 0.9870(7) 0.5131(4) 0.093(2) Uani 1 1 d D . .
H16 H 0.8889 1.0469 0.5073 0.111 Uiso 1 1 calc R . .
C17 C 0.6989(8) 0.9882(8) 0.5084(4) 0.102(2) Uani 1 1 d D . .
H17 H 0.6695 1.0493 0.5006 0.122 Uiso 1 1 calc R . .
C18 C 0.2802(8) 0.6701(7) 0.3505(5) 0.106(2) Uani 1 1 d U . .
H18A H 0.3075 0.6135 0.3216 0.127 Uiso 1 1 calc R . .
H18B H 0.2043 0.6699 0.3115 0.127 Uiso 1 1 calc R . .
C19 C 0.2458(11) 0.6405(10) 0.4204(7) 0.155(4) Uani 1 1 d U . .
H19A H 0.3178 0.6323 0.4558 0.233 Uiso 1 1 calc R . .
H19B H 0.1715 0.5701 0.3998 0.233 Uiso 1 1 calc R . .
H19C H 0.2253 0.6995 0.4516 0.233 Uiso 1 1 calc R . .
C20 C 0.3941(8) 0.9521(6) 0.2725(5) 0.101(2) Uani 1 1 d DU . .
H20A H 0.3923 0.9112 0.2179 0.121 Uiso 1 1 calc R . .
H20B H 0.3084 0.9194 0.2773 0.121 Uiso 1 1 calc R . .
C21 C 0.4225(9) 1.0691(7) 0.2791(5) 0.113(3) Uani 1 1 d DU . .
H21A H 0.3743 1.0982 0.3109 0.170 Uiso 1 1 calc R . .
H21B H 0.3983 1.0755 0.2244 0.170 Uiso 1 1 calc R . .
H21C H 0.5139 1.1122 0.3066 0.170 Uiso 1 1 calc R . .
C22 C 0.5039(9) 0.4732(7) 0.3355(5) 0.115(3) Uani 1 1 d DU . .
H22A H 0.5735 0.4486 0.3273 0.138 Uiso 1 1 calc R . .
H22B H 0.4471 0.4620 0.2810 0.138 Uiso 1 1 calc R . .
C23 C 0.4313(10) 0.4029(8) 0.3742(6) 0.145(4) Uani 1 1 d DU . .
H23A H 0.4859 0.4146 0.4289 0.218 Uiso 1 1 calc R . .
H23B H 0.4012 0.3244 0.3411 0.218 Uiso 1 1 calc R . .
H23C H 0.3580 0.4224 0.3787 0.218 Uiso 1 1 calc R . .
C24 C 0.8747(10) 0.6207(9) 0.3763(7) 0.142(4) Uani 1 1 d DU . .
H24A H 0.9567 0.6825 0.3880 0.170 Uiso 1 1 calc R . .
H24B H 0.8364 0.5856 0.3163 0.170 Uiso 1 1 calc R . .
C25 C 0.8971(12) 0.5389(10) 0.4132(8) 0.185(6) Uani 1 1 d DU . .
H25A H 0.8744 0.5481 0.4635 0.278 Uiso 1 1 d R . .
H25B H 0.9873 0.5497 0.4259 0.278 Uiso 1 1 d R . .
H25C H 0.8446 0.4638 0.3749 0.278 Uiso 1 1 d R . .
C26 C 0.9504(7) 0.8911(7) 0.2709(4) 0.100(2) Uani 1 1 d DU . .
H26A H 0.8827 0.8616 0.2172 0.120 Uiso 1 1 calc R . .
H26B H 0.9986 0.9708 0.2801 0.120 Uiso 1 1 calc R . .
C27 C 1.0347(8) 0.8335(8) 0.2667(5) 0.116(3) Uani 1 1 d DU . .
H27A H 1.0985 0.8575 0.3206 0.174 Uiso 1 1 calc R . .
H27B H 1.0775 0.8504 0.2269 0.174 Uiso 1 1 calc R . .
H27C H 0.9861 0.7531 0.2497 0.174 Uiso 1 1 calc R . .
C28 C 0.8033(10) 1.1049(7) 0.3012(5) 0.118(3) Uani 1 1 d U . .
H28A H 0.7164 1.0731 0.2612 0.141 Uiso 1 1 calc R . .
H28B H 0.8642 1.1031 0.2705 0.141 Uiso 1 1 calc R . .
C29 C 0.8328(11) 1.2231(8) 0.3490(7) 0.147(4) Uani 1 1 d U . .
H29A H 0.7981 1.2245 0.3944 0.220 Uiso 1 1 calc R . .
H29B H 0.7943 1.2583 0.3132 0.220 Uiso 1 1 calc R . .
H29C H 0.9254 1.2640 0.3705 0.220 Uiso 1 1 calc R . .
Co1 Co 0.67894(6) 0.84711(6) 0.41572(4) 0.0524(2) Uani 1 1 d . . .
Cu1 Cu 0.54641(4) 0.70090(4) 0.18000(3) 0.03882(17) Uani 1 1 d . . .
Fe1 Fe 0.20223(5) 0.31252(5) 0.02136(3) 0.03480(18) Uani 1 1 d . . .
N1 N 0.4004(3) 0.5550(3) 0.1146(2) 0.0444(8) Uani 1 1 d . . .
N2 N 0.6366(4) 0.6873(3) 0.0969(2) 0.0467(9) Uani 1 1 d . . .
N3 N 0.3848(5) 0.2329(4) 0.1281(3) 0.0754(13) Uani 1 1 d . . .
N4 N 0.0815(3) 0.1546(3) -0.0408(2) 0.0437(8) Uani 1 1 d . . .
N5 N -0.0476(4) 0.1263(3) -0.0537(2) 0.0503(9) Uani 1 1 d . . .
N6 N 0.1039(3) 0.3139(3) 0.1021(2) 0.0417(8) Uani 1 1 d . . .
N7 N -0.0284(4) 0.2691(3) 0.0739(2) 0.0515(9) Uani 1 1 d . . .
N8 N 0.0815(3) 0.3630(3) -0.0450(2) 0.0416(8) Uani 1 1 d . . .
N9 N -0.0482(3) 0.3141(3) -0.0581(2) 0.0495(9) Uani 1 1 d . . .
O1 O 0.4390(3) 0.7349(3) 0.24701(18) 0.0517(8) Uani 1 1 d . . .
O2 O 0.3790(4) 0.7758(5) 0.3768(3) 0.1011(16) Uani 1 1 d U . .
O3 O 0.4875(4) 0.9370(4) 0.3353(2) 0.0848(13) Uani 1 1 d U . .
O4 O 0.6483(3) 0.6369(3) 0.2675(2) 0.0587(9) Uani 1 1 d . . .
O5 O 0.5577(6) 0.5888(4) 0.3807(3) 0.1008(15) Uani 1 1 d U . .
O6 O 0.7927(6) 0.6623(6) 0.4075(3) 0.123(2) Uani 1 1 d U . .
O7 O 0.6744(3) 0.8591(3) 0.23541(18) 0.0485(7) Uani 1 1 d . . .
O8 O 0.8910(4) 0.8835(4) 0.3329(2) 0.0837(13) Uani 1 1 d U . .
O9 O 0.8111(5) 1.0395(4) 0.3530(3) 0.1006(16) Uani 1 1 d U . .
O10 O 0.6721(9) 0.4405(7) 0.1646(7) 0.217(5) Uani 1 1 d . . .
H10A H 0.6010 0.3854 0.1543 0.261 Uiso 1 1 d R . .
H10B H 0.6696 0.5001 0.1954 0.261 Uiso 1 1 d R . .
O11 O 0.5716(11) 0.9355(9) 0.0924(6) 0.233(5) Uani 1 1 d . . .
H11A H 0.6047 0.9256 0.1377 0.280 Uiso 1 1 d R . .
H11B H 0.5839 1.0055 0.1021 0.280 Uiso 1 1 d R . .
O12 O 0.5940(9) 0.1519(9) 0.0987(9) 0.172(5) Uani 0.70 1 d P . .
H12A H 0.5605 0.1235 0.0460 0.207 Uiso 0.70 1 d PR . .
H12B H 0.5437 0.1793 0.1174 0.207 Uiso 0.70 1 d PR . .
O13 O 0.391(3) 0.728(3) -0.0055(19) 0.191(12) Uani 0.30 1 d P . .
H13A H 0.4403 0.6954 0.0128 0.229 Uiso 0.30 1 d PR . .
H13B H 0.4310 0.7991 0.0188 0.229 Uiso 0.30 1 d PR . .
P1 P 0.48788(12) 0.81547(11) 0.33514(7) 0.0524(3) Uani 1 1 d . . .
P2 P 0.66795(14) 0.67696(13) 0.35850(8) 0.0618(4) Uani 1 1 d . . .
P3 P 0.76002(12) 0.90481(11) 0.32588(7) 0.0543(3) 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'
B B 0.0013 0.0007 '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'
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'
Cu Cu 0.3201 1.2651 '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
N7 B1 N5 107.6(4) . . ?
N7 B1 N9 107.9(4) . . ?
N5 B1 N9 106.9(4) . . ?
N7 B1 H1 111.6 . . ?
N5 B1 H1 111.5 . . ?
N9 B1 H1 111.1 . . ?
N1 C1 Fe1 176.9(4) . . ?
N2 C2 Fe1 179.7(4) 2_665 . ?
N3 C3 Fe1 179.5(5) . . ?
N4 C4 C5 109.8(5) . . ?
N4 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C6 C5 C4 105.5(5) . . ?
C6 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N5 C6 C5 108.8(5) . . ?
N5 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N6 C7 C8 109.4(4) . . ?
N6 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C9 C8 C7 104.7(4) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N7 C9 C8 109.7(5) . . ?
N7 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
N8 C10 C11 109.5(5) . . ?
N8 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C12 C11 C10 105.4(5) . . ?
C12 C11 H11 127.3 . . ?
C10 C11 H11 127.3 . . ?
N9 C12 C11 109.1(5) . . ?
N9 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C17 C13 C14 109.3(8) . . ?
C17 C13 Co1 71.5(4) . . ?
C14 C13 Co1 69.8(4) . . ?
C17 C13 H13 125.4 . . ?
C14 C13 H13 125.4 . . ?
Co1 C13 H13 125.4 . . ?
C13 C14 C15 106.3(7) . . ?
C13 C14 Co1 71.2(4) . . ?
C15 C14 Co1 70.6(4) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
Co1 C14 H14 126.7 . . ?
C16 C15 C14 107.2(7) . . ?
C16 C15 Co1 72.1(4) . . ?
C14 C15 Co1 69.8(4) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Co1 C15 H15 126.3 . . ?
C15 C16 C17 109.9(7) . . ?
C15 C16 Co1 69.9(4) . . ?
C17 C16 Co1 70.7(4) . . ?
C15 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
Co1 C16 H16 125.0 . . ?
C13 C17 C16 107.2(8) . . ?
C13 C17 Co1 70.5(4) . . ?
C16 C17 Co1 71.3(4) . . ?
C13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
Co1 C17 H17 126.4 . . ?
O2 C18 C19 111.3(7) . . ?
O2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
O2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 O3 112.8(6) . . ?
C21 C20 H20A 109.0 . . ?
O3 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
O3 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 114.2(8) . . ?
O5 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
O5 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 C25 110.0(10) . . ?
O6 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
O6 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 O8 115.6(7) . . ?
C27 C26 H26A 108.4 . . ?
O8 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
O8 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 C29 111.3(7) . . ?
O9 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
O9 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 Co1 C15 39.59(19) . . ?
C14 Co1 C13 39.0(2) . . ?
C15 Co1 C13 64.9(3) . . ?
C14 Co1 C17 65.1(3) . . ?
C15 Co1 C17 64.7(3) . . ?
C13 Co1 C17 38.0(2) . . ?
C14 Co1 C16 64.4(3) . . ?
C15 Co1 C16 37.93(19) . . ?
C13 Co1 C16 63.2(3) . . ?
C17 Co1 C16 37.99(19) . . ?
C14 Co1 P3 149.5(2) . . ?
C15 Co1 P3 110.0(2) . . ?
C13 Co1 P3 145.8(3) . . ?
C17 Co1 P3 108.1(3) . . ?
C16 Co1 P3 91.7(2) . . ?
C14 Co1 P1 121.2(3) . . ?
C15 Co1 P1 157.4(2) . . ?
C13 Co1 P1 92.5(3) . . ?
C17 Co1 P1 98.2(2) . . ?
C16 Co1 P1 133.1(2) . . ?
P3 Co1 P1 88.74(6) . . ?
C14 Co1 P2 93.3(3) . . ?
C15 Co1 P2 99.0(2) . . ?
C13 Co1 P2 123.6(3) . . ?
C17 Co1 P2 158.4(3) . . ?
C16 Co1 P2 133.6(2) . . ?
P3 Co1 P2 90.32(6) . . ?
P1 Co1 P2 93.22(6) . . ?
O1 Cu1 N2 165.95(16) . . ?
O1 Cu1 N1 88.15(13) . . ?
N2 Cu1 N1 92.56(14) . . ?
O1 Cu1 O7 89.00(13) . . ?
N2 Cu1 O7 87.94(13) . . ?
N1 Cu1 O7 170.14(15) . . ?
O1 Cu1 O4 94.25(14) . . ?
N2 Cu1 O4 99.60(15) . . ?
N1 Cu1 O4 96.76(15) . . ?
O7 Cu1 O4 92.86(14) . . ?
C2 Fe1 C1 85.49(16) . . ?
C2 Fe1 C3 87.84(19) . . ?
C1 Fe1 C3 88.03(18) . . ?
C2 Fe1 N8 93.74(16) . . ?
C1 Fe1 N8 92.34(16) . . ?
C3 Fe1 N8 178.40(17) . . ?
C2 Fe1 N4 92.78(16) . . ?
C1 Fe1 N4 178.18(16) . . ?
C3 Fe1 N4 91.33(17) . . ?
N8 Fe1 N4 88.34(15) . . ?
C2 Fe1 N6 177.66(15) . . ?
C1 Fe1 N6 93.35(15) . . ?
C3 Fe1 N6 90.08(17) . . ?
N8 Fe1 N6 88.34(14) . . ?
N4 Fe1 N6 88.35(14) . . ?
C1 N1 Cu1 173.1(4) . . ?
C2 N2 Cu1 174.3(4) 2_665 . ?
C4 N4 N5 106.8(4) . . ?
C4 N4 Fe1 133.7(3) . . ?
N5 N4 Fe1 119.5(3) . . ?
C6 N5 N4 109.1(4) . . ?
C6 N5 B1 132.3(4) . . ?
N4 N5 B1 118.6(3) . . ?
C7 N6 N7 107.4(4) . . ?
C7 N6 Fe1 132.8(3) . . ?
N7 N6 Fe1 119.8(3) . . ?
C9 N7 N6 108.8(4) . . ?
C9 N7 B1 133.5(4) . . ?
N6 N7 B1 117.7(4) . . ?
C10 N8 N9 106.7(4) . . ?
C10 N8 Fe1 133.7(3) . . ?
N9 N8 Fe1 119.7(3) . . ?
C12 N9 N8 109.4(4) . . ?
C12 N9 B1 132.5(4) . . ?
N8 N9 B1 118.2(4) . . ?
P1 O1 Cu1 126.10(18) . . ?
C18 O2 P1 126.5(4) . . ?
C20 O3 P1 122.7(4) . . ?
P2 O4 Cu1 122.22(19) . . ?
C22 O5 P2 121.1(5) . . ?
C24 O6 P2 128.5(6) . . ?
P3 O7 Cu1 124.0(2) . . ?
C26 O8 P3 120.8(4) . . ?
C28 O9 P3 126.9(4) . . ?
H10A O10 H10B 108.3 . . ?
H11A O11 H11B 108.7 . . ?
H12A O12 H12B 108.0 . . ?
H13A O13 H13B 107.8 . . ?
O1 P1 O3 110.6(2) . . ?
O1 P1 O2 107.4(2) . . ?
O3 P1 O2 100.6(3) . . ?
O1 P1 Co1 119.38(13) . . ?
O3 P1 Co1 105.66(17) . . ?
O2 P1 Co1 111.6(2) . . ?
O4 P2 O6 109.0(3) . . ?
O4 P2 O5 109.8(3) . . ?
O6 P2 O5 100.3(3) . . ?
O4 P2 Co1 119.15(15) . . ?
O6 P2 Co1 108.8(2) . . ?
O5 P2 Co1 108.1(2) . . ?
O7 P3 O9 107.3(2) . . ?
O7 P3 O8 109.9(2) . . ?
O9 P3 O8 101.9(3) . . ?
O7 P3 Co1 118.25(13) . . ?
O9 P3 Co1 109.55(18) . . ?
O8 P3 Co1 108.74(18) . . ?
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
B1 N7 1.519(7) . ?
B1 N5 1.536(7) . ?
B1 N9 1.541(7) . ?
B1 H1 0.9800 . ?
C1 N1 1.132(6) . ?
C1 Fe1 1.924(4) . ?
C2 N2 1.145(6) 2_665 ?
C2 Fe1 1.910(4) . ?
C3 N3 1.131(6) . ?
C3 Fe1 1.925(5) . ?
C4 N4 1.330(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(8) . ?
C5 H5 0.9300 . ?
C6 N5 1.333(6) . ?
C6 H6 0.9300 . ?
C7 N6 1.313(6) . ?
C7 C8 1.404(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.349(8) . ?
C8 H8 0.9300 . ?
C9 N7 1.326(6) . ?
C9 H9 0.9300 . ?
C10 N8 1.323(6) . ?
C10 C11 1.390(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.348(8) . ?
C11 H11 0.9300 . ?
C12 N9 1.326(6) . ?
C12 H12 0.9300 . ?
C13 C17 1.341(7) . ?
C13 C14 1.367(7) . ?
C13 Co1 2.053(7) . ?
C13 H13 0.9800 . ?
C14 C15 1.382(7) . ?
C14 Co1 2.036(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.339(7) . ?
C15 Co1 2.046(6) . ?
C15 H15 0.9800 . ?
C16 C17 1.347(7) . ?
C16 Co1 2.073(7) . ?
C16 H16 0.9800 . ?
C17 Co1 2.065(7) . ?
C17 H17 0.9800 . ?
C18 O2 1.378(8) . ?
C18 C19 1.456(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.431(7) . ?
C20 O3 1.438(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O5 1.393(9) . ?
C22 C23 1.430(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O6 1.370(11) . ?
C24 C25 1.421(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.397(7) . ?
C26 O8 1.405(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O9 1.382(9) . ?
C28 C29 1.467(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Co1 P3 2.1507(14) . ?
Co1 P1 2.1641(14) . ?
Co1 P2 2.1684(17) . ?
Cu1 O1 1.950(3) . ?
Cu1 N2 1.962(4) . ?
Cu1 N1 1.972(4) . ?
Cu1 O7 1.978(3) . ?
Cu1 O4 2.178(3) . ?
Fe1 N8 1.962(3) . ?
Fe1 N4 1.966(3) . ?
Fe1 N6 1.987(3) . ?
N2 C2 1.145(6) 2_665 ?
N4 N5 1.354(5) . ?
N6 N7 1.360(5) . ?
N8 N9 1.359(5) . ?
O1 P1 1.510(3) . ?
O2 P1 1.587(4) . ?
O3 P1 1.587(5) . ?
O4 P2 1.488(3) . ?
O5 P2 1.607(5) . ?
O6 P2 1.576(5) . ?
O7 P3 1.517(3) . ?
O8 P3 1.586(4) . ?
O9 P3 1.586(5) . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8499 . ?
O11 H11A 0.8499 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8501 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8499 . ?
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 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N5 0.5(6) . . . . ?
N6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 N7 -0.6(7) . . . . ?
N8 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 N9 -0.6(6) . . . . ?
C17 C13 C14 C15 1.4(8) . . . . ?
Co1 C13 C14 C15 62.2(5) . . . . ?
C17 C13 C14 Co1 -60.8(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
Co1 C14 C15 C16 62.9(5) . . . . ?
C13 C14 C15 Co1 -62.6(5) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
Co1 C15 C16 C17 59.5(5) . . . . ?
C14 C15 C16 Co1 -61.4(5) . . . . ?
C14 C13 C17 C16 -2.5(8) . . . . ?
Co1 C13 C17 C16 -62.3(5) . . . . ?
C14 C13 C17 Co1 59.8(5) . . . . ?
C15 C16 C17 C13 2.7(8) . . . . ?
Co1 C16 C17 C13 61.8(5) . . . . ?
C15 C16 C17 Co1 -59.1(5) . . . . ?
C13 C14 Co1 C15 115.8(7) . . . . ?
C15 C14 Co1 C13 -115.8(7) . . . . ?
C13 C14 Co1 C17 36.1(4) . . . . ?
C15 C14 Co1 C17 -79.7(5) . . . . ?
C13 C14 Co1 C16 78.3(5) . . . . ?
C15 C14 Co1 C16 -37.5(4) . . . . ?
C13 C14 Co1 P3 119.7(6) . . . . ?
C15 C14 Co1 P3 3.9(9) . . . . ?
C13 C14 Co1 P1 -48.3(6) . . . . ?
C15 C14 Co1 P1 -164.1(4) . . . . ?
C13 C14 Co1 P2 -144.1(5) . . . . ?
C15 C14 Co1 P2 100.1(5) . . . . ?
C16 C15 Co1 C14 -116.7(7) . . . . ?
C16 C15 Co1 C13 -78.0(5) . . . . ?
C14 C15 Co1 C13 38.8(4) . . . . ?
C16 C15 Co1 C17 -35.8(4) . . . . ?
C14 C15 Co1 C17 80.9(5) . . . . ?
C14 C15 Co1 C16 116.7(7) . . . . ?
C16 C15 Co1 P3 65.4(5) . . . . ?
C14 C15 Co1 P3 -177.9(5) . . . . ?
C16 C15 Co1 P1 -79.1(8) . . . . ?
C14 C15 Co1 P1 37.6(9) . . . . ?
C16 C15 Co1 P2 159.0(4) . . . . ?
C14 C15 Co1 P2 -84.3(5) . . . . ?
C17 C13 Co1 C14 119.6(7) . . . . ?
C17 C13 Co1 C15 80.3(5) . . . . ?
C14 C13 Co1 C15 -39.3(4) . . . . ?
C14 C13 Co1 C17 -119.6(7) . . . . ?
C17 C13 Co1 C16 38.0(4) . . . . ?
C14 C13 Co1 C16 -81.6(5) . . . . ?
C17 C13 Co1 P3 -8.7(8) . . . . ?
C14 C13 Co1 P3 -128.3(5) . . . . ?
C17 C13 Co1 P1 -100.1(5) . . . . ?
C14 C13 Co1 P1 140.3(5) . . . . ?
C17 C13 Co1 P2 164.3(4) . . . . ?
C14 C13 Co1 P2 44.7(6) . . . . ?
C13 C17 Co1 C14 -37.1(4) . . . . ?
C16 C17 Co1 C14 79.6(5) . . . . ?
C13 C17 Co1 C15 -81.0(5) . . . . ?
C16 C17 Co1 C15 35.7(4) . . . . ?
C16 C17 Co1 C13 116.8(7) . . . . ?
C13 C17 Co1 C16 -116.8(7) . . . . ?
C13 C17 Co1 P3 174.9(5) . . . . ?
C16 C17 Co1 P3 -68.4(5) . . . . ?
C13 C17 Co1 P1 83.5(5) . . . . ?
C16 C17 Co1 P1 -159.7(5) . . . . ?
C13 C17 Co1 P2 -37.7(9) . . . . ?
C16 C17 Co1 P2 79.0(9) . . . . ?
C15 C16 Co1 C14 39.1(4) . . . . ?
C17 C16 Co1 C14 -81.7(5) . . . . ?
C17 C16 Co1 C15 -120.8(7) . . . . ?
C15 C16 Co1 C13 82.8(5) . . . . ?
C17 C16 Co1 C13 -38.0(4) . . . . ?
C15 C16 Co1 C17 120.8(7) . . . . ?
C15 C16 Co1 P3 -121.3(4) . . . . ?
C17 C16 Co1 P3 117.9(5) . . . . ?
C15 C16 Co1 P1 148.9(4) . . . . ?
C17 C16 Co1 P1 28.1(6) . . . . ?
C15 C16 Co1 P2 -29.3(6) . . . . ?
C17 C16 Co1 P2 -150.1(5) . . . . ?
N2 C2 Fe1 C1 -26(80) 2_665 . . . ?
N2 C2 Fe1 C3 -114(80) 2_665 . . . ?
N2 C2 Fe1 N8 66(80) 2_665 . . . ?
N2 C2 Fe1 N4 154(100) 2_665 . . . ?
N2 C2 Fe1 N6 -87(82) 2_665 . . . ?
N1 C1 Fe1 C2 -40(7) . . . . ?
N1 C1 Fe1 C3 48(7) . . . . ?
N1 C1 Fe1 N8 -133(7) . . . . ?
N1 C1 Fe1 N4 -21(11) . . . . ?
N1 C1 Fe1 N6 138(7) . . . . ?
N3 C3 Fe1 C2 173(100) . . . . ?
N3 C3 Fe1 C1 87(52) . . . . ?
N3 C3 Fe1 N8 -17(56) . . . . ?
N3 C3 Fe1 N4 -95(52) . . . . ?
N3 C3 Fe1 N6 -6(52) . . . . ?
Fe1 C1 N1 Cu1 -41(9) . . . . ?
O1 Cu1 N1 C1 -112(3) . . . . ?
N2 Cu1 N1 C1 82(3) . . . . ?
O7 Cu1 N1 C1 175(3) . . . . ?
O4 Cu1 N1 C1 -18(3) . . . . ?
O1 Cu1 N2 C2 88(4) . . . 2_665 ?
N1 Cu1 N2 C2 -179(100) . . . 2_665 ?
O7 Cu1 N2 C2 10(4) . . . 2_665 ?
O4 Cu1 N2 C2 -82(4) . . . 2_665 ?
C5 C4 N4 N5 -0.2(5) . . . . ?
C5 C4 N4 Fe1 180.0(3) . . . . ?
C2 Fe1 N4 C4 41.1(4) . . . . ?
C1 Fe1 N4 C4 23(5) . . . . ?
C3 Fe1 N4 C4 -46.8(4) . . . . ?
N8 Fe1 N4 C4 134.7(4) . . . . ?
N6 Fe1 N4 C4 -136.9(4) . . . . ?
C2 Fe1 N4 N5 -138.8(3) . . . . ?
C1 Fe1 N4 N5 -157(5) . . . . ?
C3 Fe1 N4 N5 133.3(3) . . . . ?
N8 Fe1 N4 N5 -45.1(3) . . . . ?
N6 Fe1 N4 N5 43.3(3) . . . . ?
C5 C6 N5 N4 -0.6(6) . . . . ?
C5 C6 N5 B1 179.0(5) . . . . ?
C4 N4 N5 C6 0.5(5) . . . . ?
Fe1 N4 N5 C6 -179.6(3) . . . . ?
C4 N4 N5 B1 -179.2(4) . . . . ?
Fe1 N4 N5 B1 0.7(5) . . . . ?
N7 B1 N5 C6 121.7(5) . . . . ?
N9 B1 N5 C6 -122.6(5) . . . . ?
N7 B1 N5 N4 -58.7(5) . . . . ?
N9 B1 N5 N4 57.1(5) . . . . ?
C8 C7 N6 N7 -0.5(5) . . . . ?
C8 C7 N6 Fe1 -179.1(3) . . . . ?
C2 Fe1 N6 C7 15(4) . . . . ?
C1 Fe1 N6 C7 -44.9(4) . . . . ?
C3 Fe1 N6 C7 43.1(4) . . . . ?
N8 Fe1 N6 C7 -137.2(4) . . . . ?
N4 Fe1 N6 C7 134.4(4) . . . . ?
C2 Fe1 N6 N7 -163(4) . . . . ?
C1 Fe1 N6 N7 136.6(3) . . . . ?
C3 Fe1 N6 N7 -135.3(3) . . . . ?
N8 Fe1 N6 N7 44.4(3) . . . . ?
N4 Fe1 N6 N7 -44.0(3) . . . . ?
C8 C9 N7 N6 0.3(6) . . . . ?
C8 C9 N7 B1 179.3(6) . . . . ?
C7 N6 N7 C9 0.1(5) . . . . ?
Fe1 N6 N7 C9 178.9(3) . . . . ?
C7 N6 N7 B1 -179.0(4) . . . . ?
Fe1 N6 N7 B1 -0.2(5) . . . . ?
N5 B1 N7 C9 -121.1(6) . . . . ?
N9 B1 N7 C9 123.8(6) . . . . ?
N5 B1 N7 N6 57.7(5) . . . . ?
N9 B1 N7 N6 -57.4(5) . . . . ?
C11 C10 N8 N9 0.2(5) . . . . ?
C11 C10 N8 Fe1 -179.9(3) . . . . ?
C2 Fe1 N8 C10 -42.5(4) . . . . ?
C1 Fe1 N8 C10 43.1(4) . . . . ?
C3 Fe1 N8 C10 147(6) . . . . ?
N4 Fe1 N8 C10 -135.2(4) . . . . ?
N6 Fe1 N8 C10 136.4(4) . . . . ?
C2 Fe1 N8 N9 137.4(3) . . . . ?
C1 Fe1 N8 N9 -137.0(3) . . . . ?
C3 Fe1 N8 N9 -33(6) . . . . ?
N4 Fe1 N8 N9 44.7(3) . . . . ?
N6 Fe1 N8 N9 -43.7(3) . . . . ?
C11 C12 N9 N8 0.8(6) . . . . ?
C11 C12 N9 B1 -179.7(5) . . . . ?
C10 N8 N9 C12 -0.6(5) . . . . ?
Fe1 N8 N9 C12 179.5(3) . . . . ?
C10 N8 N9 B1 179.8(4) . . . . ?
Fe1 N8 N9 B1 -0.1(5) . . . . ?
N7 B1 N9 C12 -121.3(5) . . . . ?
N5 B1 N9 C12 123.2(5) . . . . ?
N7 B1 N9 N8 58.2(5) . . . . ?
N5 B1 N9 N8 -57.3(5) . . . . ?
N2 Cu1 O1 P1 -110.7(5) . . . . ?
N1 Cu1 O1 P1 156.2(3) . . . . ?
O7 Cu1 O1 P1 -33.3(3) . . . . ?
O4 Cu1 O1 P1 59.5(3) . . . . ?
C19 C18 O2 P1 148.4(7) . . . . ?
C21 C20 O3 P1 -172.5(6) . . . . ?
O1 Cu1 O4 P2 -28.0(3) . . . . ?
N2 Cu1 O4 P2 149.6(3) . . . . ?
N1 Cu1 O4 P2 -116.6(3) . . . . ?
O7 Cu1 O4 P2 61.2(3) . . . . ?
C23 C22 O5 P2 165.9(7) . . . . ?
C25 C24 O6 P2 -132.0(9) . . . . ?
O1 Cu1 O7 P3 70.3(2) . . . . ?
N2 Cu1 O7 P3 -123.4(2) . . . . ?
N1 Cu1 O7 P3 143.5(7) . . . . ?
O4 Cu1 O7 P3 -23.9(2) . . . . ?
C27 C26 O8 P3 -158.2(6) . . . . ?
C29 C28 O9 P3 166.9(7) . . . . ?
Cu1 O1 P1 O3 96.2(3) . . . . ?
Cu1 O1 P1 O2 -154.9(3) . . . . ?
Cu1 O1 P1 Co1 -26.7(3) . . . . ?
C20 O3 P1 O1 31.5(6) . . . . ?
C20 O3 P1 O2 -81.8(6) . . . . ?
C20 O3 P1 Co1 162.0(5) . . . . ?
C18 O2 P1 O1 19.5(8) . . . . ?
C18 O2 P1 O3 135.2(7) . . . . ?
C18 O2 P1 Co1 -113.1(7) . . . . ?
C14 Co1 P1 O1 -128.0(4) . . . . ?
C15 Co1 P1 O1 -155.0(6) . . . . ?
C13 Co1 P1 O1 -156.0(3) . . . . ?
C17 Co1 P1 O1 166.2(3) . . . . ?
C16 Co1 P1 O1 149.2(3) . . . . ?
P3 Co1 P1 O1 58.11(18) . . . . ?
P2 Co1 P1 O1 -32.15(18) . . . . ?
C14 Co1 P1 O3 106.8(4) . . . . ?
C15 Co1 P1 O3 79.7(6) . . . . ?
C13 Co1 P1 O3 78.7(3) . . . . ?
C17 Co1 P1 O3 40.9(3) . . . . ?
C16 Co1 P1 O3 23.9(3) . . . . ?
P3 Co1 P1 O3 -67.15(18) . . . . ?
P2 Co1 P1 O3 -157.41(18) . . . . ?
C14 Co1 P1 O2 -1.7(4) . . . . ?
C15 Co1 P1 O2 -28.7(7) . . . . ?
C13 Co1 P1 O2 -29.8(4) . . . . ?
C17 Co1 P1 O2 -67.6(4) . . . . ?
C16 Co1 P1 O2 -84.6(4) . . . . ?
P3 Co1 P1 O2 -175.6(2) . . . . ?
P2 Co1 P1 O2 94.1(2) . . . . ?
Cu1 O4 P2 O6 -153.9(3) . . . . ?
Cu1 O4 P2 O5 97.1(3) . . . . ?
Cu1 O4 P2 Co1 -28.2(3) . . . . ?
C24 O6 P2 O4 0.1(9) . . . . ?
C24 O6 P2 O5 115.4(9) . . . . ?
C24 O6 P2 Co1 -131.3(8) . . . . ?
C22 O5 P2 O4 31.1(7) . . . . ?
C22 O5 P2 O6 -83.6(7) . . . . ?
C22 O5 P2 Co1 162.6(6) . . . . ?
C14 Co1 P2 O4 -179.8(3) . . . . ?
C15 Co1 P2 O4 -140.4(3) . . . . ?
C13 Co1 P2 O4 153.8(3) . . . . ?
C17 Co1 P2 O4 -179.3(6) . . . . ?
C16 Co1 P2 O4 -122.7(3) . . . . ?
P3 Co1 P2 O4 -30.08(19) . . . . ?
P1 Co1 P2 O4 58.68(19) . . . . ?
C14 Co1 P2 O6 -54.0(4) . . . . ?
C15 Co1 P2 O6 -14.6(3) . . . . ?
C13 Co1 P2 O6 -80.4(4) . . . . ?
C17 Co1 P2 O6 -53.5(7) . . . . ?
C16 Co1 P2 O6 3.1(4) . . . . ?
P3 Co1 P2 O6 95.7(3) . . . . ?
P1 Co1 P2 O6 -175.5(3) . . . . ?
C14 Co1 P2 O5 54.0(3) . . . . ?
C15 Co1 P2 O5 93.4(3) . . . . ?
C13 Co1 P2 O5 27.6(4) . . . . ?
C17 Co1 P2 O5 54.5(7) . . . . ?
C16 Co1 P2 O5 111.1(4) . . . . ?
P3 Co1 P2 O5 -156.3(2) . . . . ?
P1 Co1 P2 O5 -67.5(2) . . . . ?
Cu1 O7 P3 O9 -161.5(3) . . . . ?
Cu1 O7 P3 O8 88.6(3) . . . . ?
Cu1 O7 P3 Co1 -37.1(3) . . . . ?
C28 O9 P3 O7 -12.4(8) . . . . ?
C28 O9 P3 O8 103.1(7) . . . . ?
C28 O9 P3 Co1 -141.9(7) . . . . ?
C26 O8 P3 O7 35.9(6) . . . . ?
C26 O8 P3 O9 -77.6(5) . . . . ?
C26 O8 P3 Co1 166.8(5) . . . . ?
C14 Co1 P3 O7 164.1(6) . . . . ?
C15 Co1 P3 O7 166.7(3) . . . . ?
C13 Co1 P3 O7 -118.8(5) . . . . ?
C17 Co1 P3 O7 -124.4(3) . . . . ?
C16 Co1 P3 O7 -159.3(3) . . . . ?
P1 Co1 P3 O7 -26.19(17) . . . . ?
P2 Co1 P3 O7 67.02(17) . . . . ?
C14 Co1 P3 O9 -72.6(6) . . . . ?
C15 Co1 P3 O9 -70.0(3) . . . . ?
C13 Co1 P3 O9 4.5(5) . . . . ?
C17 Co1 P3 O9 -1.1(3) . . . . ?
C16 Co1 P3 O9 -36.0(3) . . . . ?
P1 Co1 P3 O9 97.1(2) . . . . ?
P2 Co1 P3 O9 -169.7(2) . . . . ?
C14 Co1 P3 O8 37.9(6) . . . . ?
C15 Co1 P3 O8 40.5(3) . . . . ?
C13 Co1 P3 O8 115.0(5) . . . . ?
C17 Co1 P3 O8 109.4(3) . . . . ?
C16 Co1 P3 O8 74.5(3) . . . . ?
P1 Co1 P3 O8 -152.37(19) . . . . ?
P2 Co1 P3 O8 -59.16(19) . . . . ?
