# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2330528'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Cu2 Fe O14 P2'
_chemical_formula_sum            'C38 H64 Cu2 Fe O14 P2'
_chemical_formula_weight         989.76
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.130(4)
_cell_length_b                   11.153(2)
_cell_length_c                   12.193(2)
_cell_angle_alpha                117.157(2)
_cell_angle_beta                 97.065(3)
_cell_angle_gamma                102.710(4)
_cell_volume                     1155.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.897
_cell_measurement_theta_min      0.812
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5616
_reflns_number_total             6675
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.2316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(2)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C16(H16), C19(H19), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13B(H13A,H13B), C13A(H13C,H13D)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8B(H8BA,H8BB,H8BC),
 C9B(H9BA,H9BB,H9BC), C10B(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14B(H14A,H14B,
 H14C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C8A(H8AA,H8AB,H8AC),
 C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.91565(2) 0.44339(2) 0.38722(2) 0.01934(6) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.0000 0.0000 0.02150(7) Uani 1 2 d S . P . .
P1 P 0.71771(4) 0.31208(4) 0.07448(4) 0.02285(9) Uani 1 1 d . . . . .
O1 O 0.98998(14) 0.28382(13) 0.34643(11) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.86688(14) 0.61997(13) 0.46129(11) 0.0353(3) Uani 1 1 d . . . . .
O3 O 1.07370(13) 0.53816(14) 0.34654(11) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.78416(12) 0.36482(14) 0.46027(11) 0.0363(3) Uani 1 1 d . . . . .
O5 O 0.76997(12) 0.34888(12) 0.20706(10) 0.0284(2) Uani 1 1 d . . . . .
O6 O 0.80477(12) 0.24281(13) -0.02078(11) 0.0324(3) Uani 1 1 d . . . . .
O7 O 0.71389(14) 0.44594(12) 0.06189(11) 0.0333(3) Uani 1 1 d . . . . .
C1 C 1.07842(16) 0.28157(16) 0.42635(14) 0.0231(3) Uani 1 1 d . . . . .
C2 C 1.12311(18) 0.14800(18) 0.38114(16) 0.0289(3) Uani 1 1 d . . . . .
C3 C 1.2224(3) 0.1524(3) 0.2984(2) 0.0563(6) Uani 1 1 d . . . . .
H3A H 1.1757 0.1560 0.2271 0.084 Uiso 1 1 calc R U . . .
H3B H 1.2513 0.0689 0.2680 0.084 Uiso 1 1 calc R U . . .
H3C H 1.3032 0.2351 0.3477 0.084 Uiso 1 1 calc R U . . .
C4 C 1.1961(3) 0.1417(2) 0.4944(2) 0.0480(5) Uani 1 1 d . . . . .
H4A H 1.1337 0.1417 0.5475 0.072 Uiso 1 1 calc R U . . .
H4B H 1.2784 0.2228 0.5428 0.072 Uiso 1 1 calc R U . . .
H4C H 1.2223 0.0566 0.4642 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9923(2) 0.0180(2) 0.3039(2) 0.0512(6) Uani 1 1 d . . . . .
H5A H 0.9283 0.0195 0.3560 0.077 Uiso 1 1 calc R U . . .
H5B H 1.0186 -0.0668 0.2765 0.077 Uiso 1 1 calc R U . . .
H5C H 0.9479 0.0198 0.2306 0.077 Uiso 1 1 calc R U . . .
C6 C 1.18852(17) 0.61380(17) 0.42829(15) 0.0259(3) Uani 1 1 d . . . . .
C7 C 1.3067(2) 0.6823(2) 0.38829(19) 0.0444(5) Uani 1 1 d . . . . .
C8B C 1.329(2) 0.599(2) 0.274(2) 0.075(6) Uiso 0.160(6) 1 d . . P A 2
H8BA H 1.2416 0.5497 0.2098 0.113 Uiso 0.160(6) 1 calc R U P A 2
H8BB H 1.3704 0.5321 0.2796 0.113 Uiso 0.160(6) 1 calc R U P A 2
H8BC H 1.3913 0.6577 0.2512 0.113 Uiso 0.160(6) 1 calc R U P A 2
C9B C 1.1913(19) 0.7639(18) 0.3206(16) 0.053(4) Uiso 0.160(6) 1 d . . P A 2
H9BA H 1.2498 0.8314 0.3046 0.079 Uiso 0.160(6) 1 calc R U P A 2
H9BB H 1.1421 0.8106 0.3813 0.079 Uiso 0.160(6) 1 calc R U P A 2
H9BC H 1.1250 0.6899 0.2423 0.079 Uiso 0.160(6) 1 calc R U P A 2
C10B C 1.402(5) 0.815(5) 0.484(5) 0.057(13) Uiso 0.160(6) 1 d . . P A 2
H10A H 1.4754 0.8438 0.4495 0.086 Uiso 0.160(6) 1 calc R U P A 2
H10B H 1.4422 0.8063 0.5545 0.086 Uiso 0.160(6) 1 calc R U P A 2
H10C H 1.3541 0.8843 0.5121 0.086 Uiso 0.160(6) 1 calc R U P A 2
C11 C 0.95532(19) 0.3133(2) 0.0117(2) 0.0416(4) Uani 1 1 d . . . . .
H11A H 0.9792 0.4102 0.0809 0.050 Uiso 1 1 calc R U . . .
H11B H 0.9809 0.3158 -0.0615 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0340(2) 0.2349(3) 0.0509(2) 0.0506(5) Uani 1 1 d . . . . .
H12A H 1.1327 0.2778 0.0671 0.076 Uiso 1 1 calc R U . . .
H12B H 1.0065 0.1378 -0.0162 0.076 Uiso 1 1 calc R U . . .
H12C H 1.0135 0.2385 0.1269 0.076 Uiso 1 1 calc R U . . .
C13B C 0.6706(9) 0.5528(6) 0.1555(6) 0.0375(14) Uani 0.542(14) 1 d . . P B 2
H13A H 0.7250 0.5815 0.2395 0.045 Uiso 0.542(14) 1 calc R U P B 2
H13B H 0.5730 0.5133 0.1499 0.045 Uiso 0.542(14) 1 calc R U P B 2
C14B C 0.6870(19) 0.6755(14) 0.1407(17) 0.058(4) Uani 0.542(14) 1 d . . P B 2
H14A H 0.6418 0.6465 0.0547 0.087 Uiso 0.542(14) 1 calc R U P B 2
H14B H 0.7849 0.7234 0.1590 0.087 Uiso 0.542(14) 1 calc R U P B 2
H14C H 0.6454 0.7385 0.1986 0.087 Uiso 0.542(14) 1 calc R U P B 2
C17 C 0.32491(18) 0.05872(19) -0.02303(18) 0.0336(4) Uani 1 1 d . . . . .
H17 H 0.2367 0.0259 -0.0048 0.040 Uiso 1 1 calc R U . . .
C15 C 0.54925(16) 0.18677(16) 0.00093(14) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.44128(17) 0.17864(17) 0.06568(16) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.4468 0.2440 0.1549 0.034 Uiso 1 1 calc R U . . .
C19 C 0.49634(17) 0.07110(17) -0.12795(14) 0.0268(3) Uani 1 1 d . . . . .
H19 H 0.5470 0.0492 -0.1946 0.032 Uiso 1 1 calc R U . . .
C18 C 0.35880(18) -0.00707(18) -0.14145(17) 0.0331(4) Uani 1 1 d . . . . .
H18 H 0.2983 -0.0932 -0.2189 0.040 Uiso 1 1 calc R U . . .
C9A C 1.2547(4) 0.7008(4) 0.2796(3) 0.0781(16) Uani 0.840(6) 1 d . . P A 1
H9AA H 1.3322 0.7503 0.2624 0.117 Uiso 0.840(6) 1 calc R U P A 1
H9AB H 1.1904 0.7545 0.3006 0.117 Uiso 0.840(6) 1 calc R U P A 1
H9AC H 1.2078 0.6094 0.2054 0.117 Uiso 0.840(6) 1 calc R U P A 1
C10A C 1.4003(7) 0.8234(8) 0.5036(9) 0.0436(13) Uani 0.840(6) 1 d . . P A 1
H10D H 1.4421 0.8062 0.5679 0.065 Uiso 0.840(6) 1 calc R U P A 1
H10E H 1.3448 0.8847 0.5376 0.065 Uiso 0.840(6) 1 calc R U P A 1
H10F H 1.4725 0.8678 0.4776 0.065 Uiso 0.840(6) 1 calc R U P A 1
C8A C 1.3967(3) 0.5776(3) 0.3505(4) 0.0720(13) Uani 0.840(6) 1 d . . P A 1
H8AA H 1.3387 0.4854 0.2831 0.108 Uiso 0.840(6) 1 calc R U P A 1
H8AB H 1.4335 0.5711 0.4233 0.108 Uiso 0.840(6) 1 calc R U P A 1
H8AC H 1.4726 0.6126 0.3220 0.108 Uiso 0.840(6) 1 calc R U P A 1
C13A C 0.7411(11) 0.5860(6) 0.1723(5) 0.0408(17) Uani 0.458(14) 1 d . . P B 1
H13C H 0.8412 0.6336 0.2073 0.049 Uiso 0.458(14) 1 calc R U P B 1
H13D H 0.7019 0.5775 0.2381 0.049 Uiso 0.458(14) 1 calc R U P B 1
C14A C 0.674(2) 0.6690(13) 0.1279(19) 0.050(4) Uani 0.458(14) 1 d . . P B 1
H14D H 0.7137 0.6771 0.0632 0.075 Uiso 0.458(14) 1 calc R U P B 1
H14E H 0.6896 0.7620 0.1987 0.075 Uiso 0.458(14) 1 calc R U P B 1
H14F H 0.5748 0.6209 0.0935 0.075 Uiso 0.458(14) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 Cu1 2.6083(6) 2_766 ?
Cu1 O1 1.9634(12) . ?
Cu1 O2 1.9628(12) . ?
Cu1 O3 1.9636(13) . ?
Cu1 O4 1.9560(12) . ?
Cu1 O5 2.1257(11) . ?
Fe1 C17 2.0518(17) 2_655 ?
Fe1 C17 2.0518(17) . ?
Fe1 C15 2.0267(15) 2_655 ?
Fe1 C15 2.0268(15) . ?
Fe1 C16 2.0363(16) . ?
Fe1 C16 2.0364(16) 2_655 ?
Fe1 C19 2.0476(16) . ?
Fe1 C19 2.0476(16) 2_655 ?
Fe1 C18 2.0607(16) 2_655 ?
Fe1 C18 2.0607(16) . ?
P1 O5 1.4663(11) . ?
P1 O6 1.5673(13) . ?
P1 O7 1.5771(12) . ?
P1 C15 1.7606(17) . ?
O1 C1 1.2532(19) . ?
O2 C1 1.2498(19) 2_766 ?
O3 C6 1.2544(19) . ?
O4 C6 1.250(2) 2_766 ?
O6 C11 1.463(2) . ?
O7 C13B 1.423(4) . ?
O7 C13A 1.459(5) . ?
C1 O2 1.2498(19) 2_766 ?
C1 C2 1.529(2) . ?
C2 C3 1.519(3) . ?
C2 C4 1.522(2) . ?
C2 C5 1.532(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O4 1.250(2) 2_766 ?
C6 C7 1.528(2) . ?
C7 C8B 1.36(2) . ?
C7 C9B 1.948(16) . ?
C7 C10B 1.41(5) . ?
C7 C9A 1.484(4) . ?
C7 C10A 1.533(8) . ?
C7 C8A 1.577(4) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.491(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.437(13) . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C16 1.421(2) . ?
C17 C18 1.417(3) . ?
C15 C16 1.436(2) . ?
C15 C19 1.435(2) . ?
C16 H16 0.9800 . ?
C19 H19 0.9800 . ?
C19 C18 1.417(2) . ?
C18 H18 0.9800 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.504(14) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?

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 Cu1 Cu1 84.38(4) . 2_766 ?
O1 Cu1 O3 89.94(6) . . ?
O1 Cu1 O5 96.28(5) . . ?
O2 Cu1 Cu1 84.30(4) . 2_766 ?
O2 Cu1 O1 168.68(5) . . ?
O2 Cu1 O3 89.02(6) . . ?
O2 Cu1 O5 95.04(5) . . ?
O3 Cu1 Cu1 85.68(4) . 2_766 ?
O3 Cu1 O5 97.01(5) . . ?
O4 Cu1 Cu1 83.06(4) . 2_766 ?
O4 Cu1 O1 88.54(6) . . ?
O4 Cu1 O2 90.28(6) . . ?
O4 Cu1 O3 168.73(5) . . ?
O4 Cu1 O5 94.26(5) . . ?
O5 Cu1 Cu1 177.23(3) . 2_766 ?
C17 Fe1 C17 180.0 . 2_655 ?
C17 Fe1 C18 139.70(8) . 2_655 ?
C17 Fe1 C18 40.30(8) 2_655 2_655 ?
C17 Fe1 C18 139.70(8) 2_655 . ?
C17 Fe1 C18 40.30(8) . . ?
C15 Fe1 C17 68.85(7) . . ?
C15 Fe1 C17 111.15(7) 2_655 . ?
C15 Fe1 C17 68.85(7) 2_655 2_655 ?
C15 Fe1 C17 111.15(7) . 2_655 ?
C15 Fe1 C15 180.0 2_655 . ?
C15 Fe1 C16 138.61(7) 2_655 . ?
C15 Fe1 C16 138.61(7) . 2_655 ?
C15 Fe1 C16 41.39(7) . . ?
C15 Fe1 C16 41.39(7) 2_655 2_655 ?
C15 Fe1 C19 41.24(6) 2_655 2_655 ?
C15 Fe1 C19 138.76(6) . 2_655 ?
C15 Fe1 C19 138.76(6) 2_655 . ?
C15 Fe1 C19 41.24(6) . . ?
C15 Fe1 C18 111.27(6) 2_655 . ?
C15 Fe1 C18 68.73(6) 2_655 2_655 ?
C15 Fe1 C18 111.27(6) . 2_655 ?
C15 Fe1 C18 68.73(6) . . ?
C16 Fe1 C17 40.69(7) . . ?
C16 Fe1 C17 139.31(7) 2_655 . ?
C16 Fe1 C17 139.31(7) . 2_655 ?
C16 Fe1 C17 40.69(7) 2_655 2_655 ?
C16 Fe1 C16 180.0 . 2_655 ?
C16 Fe1 C19 110.95(7) 2_655 . ?
C16 Fe1 C19 69.05(7) 2_655 2_655 ?
C16 Fe1 C19 110.95(7) . 2_655 ?
C16 Fe1 C19 69.05(7) . . ?
C16 Fe1 C18 68.45(7) . . ?
C16 Fe1 C18 111.54(7) . 2_655 ?
C16 Fe1 C18 111.55(7) 2_655 . ?
C16 Fe1 C18 68.46(7) 2_655 2_655 ?
C19 Fe1 C17 111.86(7) 2_655 . ?
C19 Fe1 C17 68.14(7) 2_655 2_655 ?
C19 Fe1 C17 111.86(7) . 2_655 ?
C19 Fe1 C17 68.14(7) . . ?
C19 Fe1 C19 180.0 . 2_655 ?
C19 Fe1 C18 139.66(7) 2_655 . ?
C19 Fe1 C18 40.34(7) . . ?
C19 Fe1 C18 40.34(7) 2_655 2_655 ?
C19 Fe1 C18 139.66(7) . 2_655 ?
C18 Fe1 C18 180.0 2_655 . ?
O5 P1 O6 116.62(7) . . ?
O5 P1 O7 112.41(7) . . ?
O5 P1 C15 113.10(7) . . ?
O6 P1 O7 103.02(7) . . ?
O6 P1 C15 102.69(7) . . ?
O7 P1 C15 107.99(7) . . ?
C1 O1 Cu1 123.00(10) . . ?
C1 O2 Cu1 123.20(11) 2_766 . ?
C6 O3 Cu1 121.22(11) . . ?
C6 O4 Cu1 124.79(11) 2_766 . ?
P1 O5 Cu1 157.66(8) . . ?
C11 O6 P1 119.12(12) . . ?
C13B O7 P1 118.70(19) . . ?
C13A O7 P1 122.6(2) . . ?
O1 C1 C2 116.83(14) . . ?
O2 C1 O1 125.09(15) 2_766 . ?
O2 C1 C2 118.07(14) 2_766 . ?
C1 C2 C5 108.60(14) . . ?
C3 C2 C1 107.91(15) . . ?
C3 C2 C4 109.90(17) . . ?
C3 C2 C5 110.45(18) . . ?
C4 C2 C1 110.69(14) . . ?
C4 C2 C5 109.27(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 117.88(15) . . ?
O4 C6 O3 125.25(15) 2_766 . ?
O4 C6 C7 116.84(15) 2_766 . ?
C6 C7 C9B 93.8(6) . . ?
C6 C7 C10A 109.6(3) . . ?
C6 C7 C8A 104.46(19) . . ?
C8B C7 C6 117.3(9) . . ?
C8B C7 C9B 94.0(11) . . ?
C8B C7 C10B 124(2) . . ?
C10B C7 C6 117(2) . . ?
C10B C7 C9B 95(2) . . ?
C9A C7 C6 112.8(2) . . ?
C9A C7 C10A 111.5(4) . . ?
C9A C7 C8A 110.8(3) . . ?
C10A C7 C8A 107.3(4) . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C10B H10A 109.5 . . ?
C7 C10B H10B 109.5 . . ?
C7 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
O6 C11 H11A 109.8 . . ?
O6 C11 H11B 109.8 . . ?
O6 C11 C12 109.58(17) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13B H13A 109.0 . . ?
O7 C13B H13B 109.0 . . ?
O7 C13B C14B 112.8(8) . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B H13A 109.0 . . ?
C14B C13B H13B 109.0 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
Fe1 C17 H17 125.7 . . ?
C16 C17 Fe1 69.07(9) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 Fe1 70.19(9) . . ?
C18 C17 H17 125.7 . . ?
C18 C17 C16 108.59(15) . . ?
P1 C15 Fe1 122.55(8) . . ?
C16 C15 Fe1 69.66(9) . . ?
C16 C15 P1 124.34(12) . . ?
C19 C15 Fe1 70.16(9) . . ?
C19 C15 P1 128.08(13) . . ?
C19 C15 C16 107.46(14) . . ?
Fe1 C16 H16 126.2 . . ?
C17 C16 Fe1 70.24(10) . . ?
C17 C16 C15 107.60(15) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 Fe1 68.95(9) . . ?
C15 C16 H16 126.2 . . ?
Fe1 C19 H19 126.0 . . ?
C15 C19 Fe1 68.60(9) . . ?
C15 C19 H19 126.0 . . ?
C18 C19 Fe1 70.33(10) . . ?
C18 C19 C15 108.04(15) . . ?
C18 C19 H19 126.0 . . ?
Fe1 C18 H18 125.8 . . ?
C17 C18 Fe1 69.51(9) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 Fe1 69.33(9) . . ?
C19 C18 C17 108.30(15) . . ?
C19 C18 H18 125.8 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O7 C13A H13C 110.2 . . ?
O7 C13A H13D 110.2 . . ?
O7 C13A C14A 107.4(8) . . ?
H13C C13A H13D 108.5 . . ?
C14A C13A H13C 110.2 . . ?
C14A C13A H13D 110.2 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

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
Cu1 O1 C1 O2 -2.4(2) . . . 2_766 ?
Cu1 O1 C1 C2 178.33(11) . . . . ?
Cu1 O3 C6 O4 1.2(2) . . . 2_766 ?
Cu1 O3 C6 C7 179.26(13) . . . . ?
Fe1 C17 C16 C15 59.04(10) . . . . ?
Fe1 C17 C18 C19 -58.64(11) . . . . ?
Fe1 C15 C16 C17 -59.85(11) . . . . ?
Fe1 C15 C19 C18 59.48(11) . . . . ?
Fe1 C19 C18 C17 58.75(11) . . . . ?
P1 O6 C11 C12 105.53(17) . . . . ?
P1 O7 C13B C14B 173.4(9) . . . . ?
P1 O7 C13A C14A -157.4(8) . . . . ?
P1 C15 C16 Fe1 -116.21(11) . . . . ?
P1 C15 C16 C17 -176.07(11) . . . . ?
P1 C15 C19 Fe1 116.36(12) . . . . ?
P1 C15 C19 C18 175.84(11) . . . . ?
O1 C1 C2 C3 75.9(2) . . . . ?
O1 C1 C2 C4 -163.83(16) . . . . ?
O1 C1 C2 C5 -43.9(2) . . . . ?
O2 C1 C2 C3 -103.47(19) 2_766 . . . ?
O2 C1 C2 C4 16.8(2) 2_766 . . . ?
O2 C1 C2 C5 136.78(18) 2_766 . . . ?
O3 C6 C7 C8B -45.0(11) . . . . ?
O3 C6 C7 C9B 51.5(5) . . . . ?
O3 C6 C7 C10B 149(3) . . . . ?
O3 C6 C7 C9A 24.4(3) . . . . ?
O3 C6 C7 C10A 149.3(4) . . . . ?
O3 C6 C7 C8A -96.0(2) . . . . ?
O4 C6 C7 C8B 133.3(11) 2_766 . . . ?
O4 C6 C7 C9B -130.3(5) 2_766 . . . ?
O4 C6 C7 C10B -33(3) 2_766 . . . ?
O4 C6 C7 C9A -157.4(3) 2_766 . . . ?
O4 C6 C7 C10A -32.5(4) 2_766 . . . ?
O4 C6 C7 C8A 82.2(2) 2_766 . . . ?
O5 P1 O6 C11 -52.28(15) . . . . ?
O5 P1 O7 C13B -39.6(4) . . . . ?
O5 P1 O7 C13A -7.9(5) . . . . ?
O5 P1 C15 Fe1 -52.06(11) . . . . ?
O5 P1 C15 C16 34.32(15) . . . . ?
O5 P1 C15 C19 -141.41(13) . . . . ?
O6 P1 O5 Cu1 53.8(2) . . . . ?
O6 P1 O7 C13B -165.9(4) . . . . ?
O6 P1 O7 C13A -134.3(5) . . . . ?
O6 P1 C15 Fe1 74.48(10) . . . . ?
O6 P1 C15 C16 160.86(13) . . . . ?
O6 P1 C15 C19 -14.86(15) . . . . ?
O7 P1 O5 Cu1 -64.8(2) . . . . ?
O7 P1 O6 C11 71.33(14) . . . . ?
O7 P1 C15 Fe1 -177.10(8) . . . . ?
O7 P1 C15 C16 -90.73(14) . . . . ?
O7 P1 C15 C19 93.55(14) . . . . ?
C15 P1 O5 Cu1 172.54(18) . . . . ?
C15 P1 O6 C11 -176.52(13) . . . . ?
C15 P1 O7 C13B 85.9(4) . . . . ?
C15 P1 O7 C13A 117.5(5) . . . . ?
C15 C19 C18 Fe1 -58.41(10) . . . . ?
C15 C19 C18 C17 0.34(18) . . . . ?
C16 C17 C18 Fe1 58.55(11) . . . . ?
C16 C17 C18 C19 -0.09(18) . . . . ?
C16 C15 C19 Fe1 -59.94(10) . . . . ?
C16 C15 C19 C18 -0.46(17) . . . . ?
C19 C15 C16 Fe1 60.26(10) . . . . ?
C19 C15 C16 C17 0.40(17) . . . . ?
C18 C17 C16 Fe1 -59.24(11) . . . . ?
C18 C17 C16 C15 -0.20(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.433 0.577 0.618 15.1 0.7 ?
2 0.567 0.423 0.382 15.1 1.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2330529'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02765 Ang.  
RESPONSE: This alert is due to an experiment being conducted at room temperature.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H34 Cu2 Fe Mn4 O20 P2'
_chemical_formula_sum            'C45 H34 Cu2 Fe Mn4 O20 P2'
_chemical_formula_weight         1359.35
_chemical_melting_point          ?
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'
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'
Mn Mn 0.3368 0.7283 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.799(3)
_cell_length_b                   12.068(3)
_cell_length_c                   12.269(3)
_cell_angle_alpha                69.334(3)
_cell_angle_beta                 78.013(4)
_cell_angle_gamma                65.678(4)
_cell_volume                     1485.5(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.785
_cell_measurement_theta_min      0.742
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.1839
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9510
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2048
_reflns_number_total             5010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'

_refine_diff_density_max         1.097
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1804P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.3344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C9
 1.45 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(C25) = Uanis(C26)
Uanis(O12) = Uanis(O11)
Uanis(C17) = Uanis(C18)
Uanis(O10) = Uanis(C18)
Uanis(C27) = Uanis(C26)
4. Others
 Fixed Sof: O8(0.5) O9(0.5) O10(0.5) O11(0.5) O12(0.5) O13(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C16(0.5) C17(0.5) C25(0.5) C26(0.5) C27(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.06388(15) 0.56034(15) 0.51619(14) 0.0440(6) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 1.0000 0.5000 0.0584(9) Uani 1 2 d S . P . .
Mn1 Mn 0.3737(3) 0.2798(3) 0.2283(3) 0.0836(9) Uani 1 1 d . . . . .
Mn2 Mn -0.1621(3) 0.8535(3) 0.0788(3) 0.0995(11) Uani 1 1 d . . . . .
P1 P 0.2338(4) 0.7170(4) 0.5697(4) 0.0558(11) Uani 1 1 d . . . . .
O1 O 0.2074(8) 0.4182(9) 0.4782(8) 0.055(3) Uani 1 1 d . . . . .
O2 O -0.1004(9) 0.6866(9) 0.5487(9) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.0502(9) 0.6489(9) 0.3482(8) 0.058(3) Uani 1 1 d . . . . .
O4 O 0.0530(9) 0.4583(9) 0.6786(8) 0.059(3) Uani 1 1 d . . . . .
O5 O 0.1748(9) 0.6460(9) 0.5408(9) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.3212(11) 0.7715(12) 0.4698(9) 0.082(4) Uani 1 1 d . . . . .
O7 O 0.3246(10) 0.6364(11) 0.6702(10) 0.077(3) Uani 1 1 d . . . . .
O8 O 0.362(3) 0.545(3) 0.149(3) 0.119(11) Uani 0.5 1 d . . P . .
O9 O 0.502(2) 0.228(3) 0.012(2) 0.098(9) Uani 0.5 1 d . . P . .
O10 O 0.130(2) 0.372(2) 0.1368(17) 0.079(5) Uani 0.5 1 d . . P . .
O11 O -0.346(2) 0.785(3) 0.251(3) 0.121(8) Uani 0.5 1 d . . P . .
O12 O -0.241(2) 1.082(3) 0.140(3) 0.121(8) Uani 0.5 1 d . . P . .
O13 O -0.335(2) 0.979(2) -0.103(2) 0.092(8) Uani 0.5 1 d . . P . .
C1 C 0.1263(15) 0.8482(13) 0.6075(12) 0.053(4) Uani 1 1 d . . . . .
C2 C -0.0022(17) 0.8584(14) 0.6530(12) 0.065(4) Uani 1 1 d . . . . .
H2 H -0.0370 0.7935 0.6657 0.078 Uiso 1 1 calc R U . . .
C3 C -0.0694(18) 0.9811(16) 0.6705(13) 0.074(5) Uani 1 1 d . . . . .
H3 H -0.1572 1.0147 0.6986 0.089 Uiso 1 1 calc R U . . .
C4 C 0.018(2) 1.0450(16) 0.6402(13) 0.080(6) Uani 1 1 d . . . . .
H4 H -0.0024 1.1314 0.6424 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1366(18) 0.9648(16) 0.6002(12) 0.065(5) Uani 1 1 d . . . . .
H5 H 0.2110 0.9866 0.5723 0.078 Uiso 1 1 calc R U . . .
C6 C 0.407(4) 0.698(4) 0.394(3) 0.095(7) Uani 0.5 1 d . . P . .
H6A H 0.4784 0.7239 0.3691 0.114 Uiso 0.5 1 calc R U P . .
H6B H 0.4366 0.6088 0.4386 0.114 Uiso 0.5 1 calc R U P . .
C7 C 0.361(4) 0.711(4) 0.307(3) 0.095(7) Uani 0.5 1 d . . P . .
H7A H 0.3881 0.6304 0.2941 0.143 Uiso 0.5 1 calc R U P . .
H7B H 0.3872 0.7694 0.2409 0.143 Uiso 0.5 1 calc R U P . .
H7C H 0.2717 0.7450 0.3195 0.143 Uiso 0.5 1 calc R U P . .
C8 C 0.273(3) 0.548(3) 0.770(2) 0.095(7) Uani 0.5 1 d D . P . .
H8A H 0.1852 0.5702 0.7652 0.114 Uiso 0.5 1 calc R U P . .
H8B H 0.3187 0.4598 0.7735 0.114 Uiso 0.5 1 calc R U P . .
C9 C 0.295(3) 0.576(3) 0.868(2) 0.095(7) Uani 0.5 1 d D . P . .
H9A H 0.2415 0.5517 0.9347 0.143 Uiso 0.5 1 calc R U P . .
H9B H 0.2768 0.6659 0.8481 0.143 Uiso 0.5 1 calc R U P . .
H9C H 0.3803 0.5295 0.8860 0.143 Uiso 0.5 1 calc R U P . .
C10 C 0.1987(15) 0.3294(14) 0.4523(12) 0.054(4) Uani 1 1 d . . . . .
C11 C 0.3168(14) 0.2432(15) 0.4125(14) 0.062(4) Uani 1 1 d . . . . .
C12 C 0.3263(16) 0.1409(15) 0.3726(15) 0.070(5) Uani 1 1 d . . . . .
H12 H 0.2599 0.1099 0.3781 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4537(18) 0.0875(19) 0.331(2) 0.101(7) Uani 1 1 d . . . . .
H13 H 0.4915 0.0125 0.3026 0.121 Uiso 1 1 calc R U . . .
C14 C 0.5146(16) 0.157(2) 0.3451(18) 0.097(7) Uani 1 1 d . . . . .
H14 H 0.6038 0.1406 0.3251 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4319(14) 0.2544(17) 0.3952(16) 0.075(5) Uani 1 1 d . . . . .
H15 H 0.4527 0.3147 0.4160 0.090 Uiso 1 1 calc R U . . .
C16 C 0.374(3) 0.446(3) 0.175(3) 0.062(8) Uani 0.5 1 d . . P . .
C17 C 0.454(2) 0.250(3) 0.095(3) 0.051(7) Uani 0.5 1 d . . P . .
C18 C 0.2248(17) 0.3364(19) 0.1710(13) 0.079(5) Uani 1 1 d . . . . .
C19 C -0.0032(15) 0.6230(14) 0.2892(12) 0.053(4) Uani 1 1 d . . . . .
C20 C -0.0050(16) 0.6968(16) 0.1627(15) 0.073(5) Uani 1 1 d . . . . .
C21 C 0.0281(19) 0.8021(19) 0.1089(16) 0.096(6) Uani 1 1 d . . . . .
H21 H 0.0592 0.8425 0.1465 0.116 Uiso 1 1 calc R U . . .
C22 C 0.013(2) 0.838(2) -0.013(2) 0.110(7) Uani 1 1 d . . . . .
H22 H 0.0314 0.9082 -0.0733 0.132 Uiso 1 1 calc R U . . .
C23 C -0.025(2) 0.753(2) -0.0353(17) 0.110(8) Uani 1 1 d . . . . .
H23 H -0.0388 0.7550 -0.1122 0.132 Uiso 1 1 calc R U . . .
C24 C -0.041(2) 0.663(2) 0.0733(17) 0.107(7) Uani 1 1 d . . . . .
H24 H -0.0659 0.5909 0.0856 0.128 Uiso 1 1 calc R U . . .
C25 C -0.273(3) 0.809(3) 0.182(3) 0.069(6) Uani 0.5 1 d . . P . .
C26 C -0.214(3) 0.990(3) 0.125(3) 0.069(6) Uani 0.5 1 d . . P . .
C27 C -0.267(3) 0.938(3) -0.033(3) 0.069(6) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 Cu1 2.649(3) 2_566 ?
Cu1 O1 1.968(9) . ?
Cu1 O2 1.978(10) . ?
Cu1 O3 1.964(10) . ?
Cu1 O4 1.948(9) . ?
Cu1 O5 2.092(9) . ?
Fe1 C1 2.045(14) . ?
Fe1 C1 2.045(14) 2_576 ?
Fe1 C2 2.048(14) . ?
Fe1 C2 2.048(14) 2_576 ?
Fe1 C3 2.050(15) . ?
Fe1 C3 2.050(16) 2_576 ?
Fe1 C4 2.048(15) 2_576 ?
Fe1 C4 2.048(15) . ?
Fe1 C5 2.044(16) 2_576 ?
Fe1 C5 2.044(16) . ?
Mn1 C11 2.160(16) . ?
Mn1 C12 2.127(18) . ?
Mn1 C13 2.12(2) . ?
Mn1 C14 2.12(2) . ?
Mn1 C15 2.174(17) . ?
Mn1 C16 1.88(4) . ?
Mn1 C17 1.79(3) . ?
Mn1 C18 1.798(18) . ?
Mn2 C20 2.146(17) . ?
Mn2 C21 2.14(2) . ?
Mn2 C22 2.10(2) . ?
Mn2 C23 2.17(2) . ?
Mn2 C24 2.17(2) . ?
Mn2 C25 1.74(3) . ?
Mn2 C26 1.76(4) . ?
Mn2 C27 1.77(4) . ?
P1 O5 1.467(9) . ?
P1 O6 1.570(11) . ?
P1 O7 1.568(11) . ?
P1 C1 1.717(16) . ?
O1 C10 1.266(16) . ?
O2 C10 1.255(16) 2_566 ?
O3 C19 1.236(17) . ?
O4 C19 1.253(17) 2_566 ?
O6 C6 1.46(4) . ?
O7 C8 1.52(3) . ?
O8 C16 1.08(3) . ?
O9 C17 1.12(3) . ?
O10 C18 1.14(2) . ?
O11 C25 1.13(4) . ?
O12 C26 1.09(4) . ?
O13 C27 1.13(4) . ?
C1 C2 1.47(2) . ?
C1 C5 1.432(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.43(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.44(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.44(2) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.22(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.4499(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O2 1.255(16) 2_566 ?
C10 C11 1.46(2) . ?
C11 C12 1.44(2) . ?
C11 C15 1.39(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.43(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.38(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9800 . ?
C19 O4 1.253(17) 2_566 ?
C19 C20 1.49(2) . ?
C20 C21 1.38(2) . ?
C20 C24 1.49(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.43(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.39(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.43(3) . ?
C24 H24 0.9800 . ?

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 Cu1 Cu1 82.6(3) . 2_566 ?
O1 Cu1 O2 168.5(4) . . ?
O1 Cu1 O5 93.8(4) . . ?
O2 Cu1 Cu1 85.8(3) . 2_566 ?
O2 Cu1 O5 97.7(4) . . ?
O3 Cu1 Cu1 84.4(3) . 2_566 ?
O3 Cu1 O1 88.9(4) . . ?
O3 Cu1 O2 89.6(4) . . ?
O3 Cu1 O5 96.0(4) . . ?
O4 Cu1 Cu1 83.7(3) . 2_566 ?
O4 Cu1 O1 91.4(4) . . ?
O4 Cu1 O2 87.7(4) . . ?
O4 Cu1 O3 167.9(4) . . ?
O4 Cu1 O5 96.0(4) . . ?
O5 Cu1 Cu1 176.5(3) . 2_566 ?
C1 Fe1 C1 180.0 . 2_576 ?
C1 Fe1 C2 137.8(6) . 2_576 ?
C1 Fe1 C2 137.8(6) 2_576 . ?
C1 Fe1 C2 42.2(6) 2_576 2_576 ?
C1 Fe1 C2 42.2(6) . . ?
C1 Fe1 C3 109.5(6) . 2_576 ?
C1 Fe1 C3 70.5(6) . . ?
C1 Fe1 C3 109.5(6) 2_576 . ?
C1 Fe1 C3 70.5(6) 2_576 2_576 ?
C1 Fe1 C4 69.2(6) . . ?
C1 Fe1 C4 69.2(6) 2_576 2_576 ?
C1 Fe1 C4 110.8(6) . 2_576 ?
C1 Fe1 C4 110.8(6) 2_576 . ?
C2 Fe1 C2 180.0(11) 2_576 . ?
C2 Fe1 C3 139.1(6) 2_576 . ?
C2 Fe1 C3 40.9(6) 2_576 2_576 ?
C2 Fe1 C3 40.9(6) . . ?
C2 Fe1 C3 139.1(6) . 2_576 ?
C3 Fe1 C3 180.0 2_576 . ?
C4 Fe1 C2 111.5(6) 2_576 . ?
C4 Fe1 C2 68.5(6) . . ?
C4 Fe1 C2 68.5(6) 2_576 2_576 ?
C4 Fe1 C2 111.5(6) . 2_576 ?
C4 Fe1 C3 138.8(7) . 2_576 ?
C4 Fe1 C3 41.2(7) . . ?
C4 Fe1 C3 138.8(7) 2_576 . ?
C4 Fe1 C3 41.2(7) 2_576 2_576 ?
C4 Fe1 C4 180.0 . 2_576 ?
C5 Fe1 C1 41.0(5) 2_576 2_576 ?
C5 Fe1 C1 41.0(5) . . ?
C5 Fe1 C1 139.0(5) 2_576 . ?
C5 Fe1 C1 139.0(5) . 2_576 ?
C5 Fe1 C2 69.6(6) . . ?
C5 Fe1 C2 69.6(6) 2_576 2_576 ?
C5 Fe1 C2 110.4(6) 2_576 . ?
C5 Fe1 C2 110.4(6) . 2_576 ?
C5 Fe1 C3 109.8(7) . 2_576 ?
C5 Fe1 C3 109.8(7) 2_576 . ?
C5 Fe1 C3 70.2(7) 2_576 2_576 ?
C5 Fe1 C3 70.2(7) . . ?
C5 Fe1 C4 41.3(7) 2_576 2_576 ?
C5 Fe1 C4 138.7(7) . 2_576 ?
C5 Fe1 C4 138.7(7) 2_576 . ?
C5 Fe1 C4 41.3(7) . . ?
C5 Fe1 C5 180.0 2_576 . ?
C11 Mn1 C15 37.3(6) . . ?
C12 Mn1 C11 39.2(6) . . ?
C12 Mn1 C15 64.9(6) . . ?
C13 Mn1 C11 65.2(7) . . ?
C13 Mn1 C12 39.5(6) . . ?
C13 Mn1 C15 65.3(8) . . ?
C14 Mn1 C11 63.2(6) . . ?
C14 Mn1 C12 64.3(7) . . ?
C14 Mn1 C13 38.1(7) . . ?
C14 Mn1 C15 38.7(6) . . ?
C16 Mn1 C11 106.1(10) . . ?
C16 Mn1 C12 144.8(10) . . ?
C16 Mn1 C13 148.6(12) . . ?
C16 Mn1 C14 110.5(11) . . ?
C16 Mn1 C15 89.3(10) . . ?
C17 Mn1 C11 159.2(10) . . ?
C17 Mn1 C12 123.9(10) . . ?
C17 Mn1 C13 94.1(11) . . ?
C17 Mn1 C14 100.3(10) . . ?
C17 Mn1 C15 134.5(10) . . ?
C17 Mn1 C16 91.2(13) . . ?
C17 Mn1 C18 91.4(10) . . ?
C18 Mn1 C11 99.6(6) . . ?
C18 Mn1 C12 91.1(8) . . ?
C18 Mn1 C13 119.9(9) . . ?
C18 Mn1 C14 155.3(8) . . ?
C18 Mn1 C15 134.0(7) . . ?
C18 Mn1 C16 90.8(12) . . ?
C20 Mn2 C23 64.9(7) . . ?
C20 Mn2 C24 40.3(7) . . ?
C21 Mn2 C20 37.6(6) . . ?
C21 Mn2 C23 65.2(9) . . ?
C21 Mn2 C24 65.8(8) . . ?
C22 Mn2 C20 64.3(8) . . ?
C22 Mn2 C21 39.5(7) . . ?
C22 Mn2 C23 38.1(8) . . ?
C22 Mn2 C24 64.7(9) . . ?
C24 Mn2 C23 38.4(7) . . ?
C25 Mn2 C20 94.9(11) . . ?
C25 Mn2 C21 125.2(12) . . ?
C25 Mn2 C22 158.5(12) . . ?
C25 Mn2 C23 130.0(14) . . ?
C25 Mn2 C24 96.3(12) . . ?
C25 Mn2 C26 86.3(15) . . ?
C25 Mn2 C27 93.6(15) . . ?
C26 Mn2 C20 115.5(12) . . ?
C26 Mn2 C21 93.0(13) . . ?
C26 Mn2 C22 106.8(13) . . ?
C26 Mn2 C23 143.5(13) . . ?
C26 Mn2 C24 155.8(13) . . ?
C26 Mn2 C27 90.0(15) . . ?
C27 Mn2 C20 153.5(12) . . ?
C27 Mn2 C21 141.2(11) . . ?
C27 Mn2 C22 103.1(11) . . ?
C27 Mn2 C23 90.6(11) . . ?
C27 Mn2 C24 113.8(13) . . ?
O5 P1 O6 116.0(6) . . ?
O5 P1 O7 114.6(6) . . ?
O5 P1 C1 112.3(7) . . ?
O6 P1 C1 104.2(7) . . ?
O7 P1 O6 101.0(6) . . ?
O7 P1 C1 107.6(6) . . ?
C10 O1 Cu1 124.3(10) . . ?
C10 O2 Cu1 120.3(9) 2_566 . ?
C19 O3 Cu1 121.0(9) . . ?
C19 O4 Cu1 122.3(9) 2_566 . ?
P1 O5 Cu1 170.2(7) . . ?
C6 O6 P1 122.0(18) . . ?
C8 O7 P1 112.3(14) . . ?
P1 C1 Fe1 125.1(7) . . ?
C2 C1 Fe1 69.0(8) . . ?
C2 C1 P1 122.6(10) . . ?
C5 C1 Fe1 69.5(9) . . ?
C5 C1 P1 130.4(13) . . ?
C5 C1 C2 107.0(14) . . ?
Fe1 C2 H2 125.5 . . ?
C1 C2 Fe1 68.8(8) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Fe1 69.6(8) . . ?
C3 C2 C1 108.8(15) . . ?
C3 C2 H2 125.5 . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.5(9) . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.7(16) . . ?
C4 C3 Fe1 69.3(9) . . ?
C4 C3 H3 126.7 . . ?
Fe1 C4 H4 125.2 . . ?
C3 C4 Fe1 69.5(9) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.6(14) . . ?
C5 C4 Fe1 69.2(9) . . ?
C5 C4 H4 125.2 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 69.5(8) . . ?
C1 C5 C4 107.9(14) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Fe1 69.5(10) . . ?
C4 C5 H5 126.1 . . ?
O6 C6 H6A 108.8 . . ?
O6 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 O6 114(4) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C8 H8A 111.8 . . ?
O7 C8 H8B 111.8 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 O7 100(2) . . ?
C9 C8 H8A 111.8 . . ?
C9 C8 H8B 111.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 114.8(14) . . ?
O2 C10 O1 126.8(14) 2_566 . ?
O2 C10 C11 118.3(14) 2_566 . ?
C10 C11 Mn1 119.9(10) . . ?
C12 C11 Mn1 69.2(9) . . ?
C12 C11 C10 123.6(14) . . ?
C15 C11 Mn1 71.9(10) . . ?
C15 C11 C10 126.5(16) . . ?
C15 C11 C12 109.6(14) . . ?
Mn1 C12 H12 126.6 . . ?
C11 C12 Mn1 71.7(9) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 Mn1 69.9(11) . . ?
C13 C12 C11 106.7(16) . . ?
C13 C12 H12 126.6 . . ?
Mn1 C13 H13 126.7 . . ?
C12 C13 Mn1 70.6(10) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 Mn1 70.8(12) . . ?
C14 C13 C12 106.5(17) . . ?
C14 C13 H13 126.7 . . ?
Mn1 C14 H14 124.4 . . ?
C13 C14 Mn1 71.0(12) . . ?
C13 C14 H14 124.4 . . ?
C13 C14 C15 111.3(15) . . ?
C15 C14 Mn1 72.9(11) . . ?
C15 C14 H14 124.4 . . ?
Mn1 C15 H15 127.0 . . ?
C11 C15 Mn1 70.8(9) . . ?
C11 C15 C14 105.9(15) . . ?
C11 C15 H15 127.0 . . ?
C14 C15 Mn1 68.4(11) . . ?
C14 C15 H15 127.0 . . ?
O8 C16 Mn1 173(4) . . ?
O9 C17 Mn1 177(3) . . ?
O10 C18 Mn1 178.8(18) . . ?
O3 C19 O4 128.6(13) . 2_566 ?
O3 C19 C20 115.0(15) . . ?
O4 C19 C20 116.4(15) 2_566 . ?
C19 C20 Mn2 125.7(12) . . ?
C21 C20 Mn2 71.1(11) . . ?
C21 C20 C19 127.4(17) . . ?
C21 C20 C24 109.3(17) . . ?
C24 C20 Mn2 70.6(10) . . ?
C24 C20 C19 123.3(16) . . ?
Mn2 C21 H21 126.7 . . ?
C20 C21 Mn2 71.3(11) . . ?
C20 C21 H21 126.7 . . ?
C20 C21 C22 106.6(19) . . ?
C22 C21 Mn2 68.7(12) . . ?
C22 C21 H21 126.7 . . ?
Mn2 C22 H22 124.8 . . ?
C21 C22 Mn2 71.8(12) . . ?
C21 C22 H22 124.8 . . ?
C23 C22 Mn2 73.5(14) . . ?
C23 C22 C21 110.3(19) . . ?
C23 C22 H22 124.8 . . ?
Mn2 C23 H23 125.8 . . ?
C22 C23 Mn2 68.5(14) . . ?
C22 C23 H23 125.8 . . ?
C22 C23 C24 108(2) . . ?
C24 C23 Mn2 70.8(13) . . ?
C24 C23 H23 125.8 . . ?
Mn2 C24 H24 127.3 . . ?
C20 C24 Mn2 69.1(11) . . ?
C20 C24 H24 127.3 . . ?
C23 C24 Mn2 70.8(13) . . ?
C23 C24 C20 105(2) . . ?
C23 C24 H24 127.3 . . ?
O11 C25 Mn2 177(3) . . ?
O12 C26 Mn2 172(3) . . ?
O13 C27 Mn2 172(3) . . ?

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
Cu1 O1 C10 O2 -3(2) . . . 2_566 ?
Cu1 O1 C10 C11 172.4(9) . . . . ?
Cu1 O3 C19 O4 -1(2) . . . 2_566 ?
Cu1 O3 C19 C20 -179.3(10) . . . . ?
Fe1 C1 C2 C3 -58.1(10) . . . . ?
Fe1 C1 C5 C4 59.1(10) . . . . ?
Fe1 C2 C3 C4 -59.6(10) . . . . ?
Fe1 C3 C4 C5 -57.7(10) . . . . ?
Fe1 C4 C5 C1 -59.1(10) . . . . ?
Mn1 C11 C12 C13 61.5(13) . . . . ?
Mn1 C11 C15 C14 -59.8(13) . . . . ?
Mn1 C12 C13 C14 62.2(15) . . . . ?
Mn1 C13 C14 C15 62.1(16) . . . . ?
Mn1 C14 C15 C11 61.3(12) . . . . ?
Mn2 C20 C21 C22 -59.9(15) . . . . ?
Mn2 C20 C24 C23 62.0(14) . . . . ?
Mn2 C21 C22 C23 -63.8(17) . . . . ?
Mn2 C22 C23 C24 -59.7(16) . . . . ?
Mn2 C23 C24 C20 -60.9(14) . . . . ?
P1 O6 C6 C7 88(4) . . . . ?
P1 O7 C8 C9 -132.2(19) . . . . ?
P1 C1 C2 Fe1 -119.0(10) . . . . ?
P1 C1 C2 C3 -177.2(10) . . . . ?
P1 C1 C5 Fe1 119.1(13) . . . . ?
P1 C1 C5 C4 178.3(11) . . . . ?
O1 C10 C11 Mn1 -92.6(14) . . . . ?
O1 C10 C11 C12 -176.3(14) . . . . ?
O1 C10 C11 C15 -4(2) . . . . ?
O2 C10 C11 Mn1 83.6(16) 2_566 . . . ?
O2 C10 C11 C12 0(2) 2_566 . . . ?
O2 C10 C11 C15 172.4(15) 2_566 . . . ?
O3 C19 C20 Mn2 -103.6(16) . . . . ?
O3 C19 C20 C21 -11(3) . . . . ?
O3 C19 C20 C24 167.4(16) . . . . ?
O4 C19 C20 Mn2 77.8(17) 2_566 . . . ?
O4 C19 C20 C21 170.6(18) 2_566 . . . ?
O4 C19 C20 C24 -11(2) 2_566 . . . ?
O5 P1 O6 C6 -41(2) . . . . ?
O5 P1 O7 C8 -41.8(15) . . . . ?
O5 P1 C1 Fe1 -62.2(11) . . . . ?
O5 P1 C1 C2 23.8(14) . . . . ?
O5 P1 C1 C5 -154.2(13) . . . . ?
O6 P1 O7 C8 -167.2(14) . . . . ?
O6 P1 C1 Fe1 64.2(10) . . . . ?
O6 P1 C1 C2 150.2(11) . . . . ?
O6 P1 C1 C5 -27.8(15) . . . . ?
O7 P1 O6 C6 83(2) . . . . ?
O7 P1 C1 Fe1 170.8(8) . . . . ?
O7 P1 C1 C2 -103.2(12) . . . . ?
O7 P1 C1 C5 78.8(14) . . . . ?
C1 P1 O6 C6 -165(2) . . . . ?
C1 P1 O7 C8 83.9(14) . . . . ?
C1 C2 C3 Fe1 57.7(10) . . . . ?
C1 C2 C3 C4 -2.0(16) . . . . ?
C2 C1 C5 Fe1 -59.1(9) . . . . ?
C2 C1 C5 C4 0.0(15) . . . . ?
C2 C3 C4 Fe1 59.7(10) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C3 C4 C5 Fe1 57.8(11) . . . . ?
C3 C4 C5 C1 -1.3(17) . . . . ?
C5 C1 C2 Fe1 59.4(9) . . . . ?
C5 C1 C2 C3 1.2(16) . . . . ?
C10 C11 C12 Mn1 112.8(15) . . . . ?
C10 C11 C12 C13 174.3(15) . . . . ?
C10 C11 C15 Mn1 -114.3(16) . . . . ?
C10 C11 C15 C14 -174.0(16) . . . . ?
C11 C12 C13 Mn1 -62.6(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C11 C15 Mn1 59.1(12) . . . . ?
C12 C11 C15 C14 -1(2) . . . . ?
C12 C13 C14 Mn1 -62.0(13) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 Mn1 -61.0(16) . . . . ?
C13 C14 C15 C11 0(2) . . . . ?
C15 C11 C12 Mn1 -60.8(13) . . . . ?
C15 C11 C12 C13 1(2) . . . . ?
C19 C20 C21 Mn2 -121.0(18) . . . . ?
C19 C20 C21 C22 179.1(18) . . . . ?
C19 C20 C24 Mn2 120.6(17) . . . . ?
C19 C20 C24 C23 -177.4(17) . . . . ?
C20 C21 C22 Mn2 61.5(15) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C20 C24 Mn2 -60.9(14) . . . . ?
C21 C20 C24 C23 1(2) . . . . ?
C21 C22 C23 Mn2 62.8(16) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C22 C23 C24 Mn2 58.3(17) . . . . ?
C22 C23 C24 C20 -3(2) . . . . ?
C24 C20 C21 Mn2 60.5(14) . . . . ?
C24 C20 C21 C22 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nimnfe
_database_code_depnum_ccdc_archive 'CCDC 2330530'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H43 Fe Mn4 Ni2 O26 P2'
_chemical_formula_sum            'C54 H43 Fe Mn4 Ni2 O26 P2'
_chemical_formula_weight         1562.85
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.261(4)
_cell_length_b                   12.185(5)
_cell_length_c                   12.516(5)
_cell_angle_alpha                68.836(6)
_cell_angle_beta                 78.965(7)
_cell_angle_gamma                70.326(6)
_cell_volume                     1503.2(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14252
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.943
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4245
_reflns_number_total             8268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21,H21A,H21B} of C21, All C(H,H) groups
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H20A,H20B,H20C} of C20
2. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C25)
3. Others
 Fixed Sof: Fe1(0.5) O7(0.5) O7A(0.5) H21(0.5) H21A(0.5) H21B(0.5) H25(0.5)
 C23(0.5) C24(0.5) H24(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) H25A(0.5)
 C23A(0.5) C24A(0.5) H24A(0.5) C26A(0.5) H26A(0.5) C27A(0.5) H27A(0.5)
4.a Riding coordinates:
 C25(H25), C24(H24), C26(H26), C27(H27,H25A), C24A(H24A), C26A(H26A), C27A(H27A)
4.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B)
4.d Aromatic/amide H refined with riding coordinates:
 C21(H21)
4.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.51282(7) 0.05382(6) 0.07139(5) 0.01908(17) Uani 1 1 d . . . . .
Mn1 Mn 0.09977(8) -0.13762(8) 0.30412(7) 0.0275(2) Uani 1 1 d . . . . .
Mn2 Mn 0.17179(8) 0.45858(7) -0.21050(7) 0.0277(2) Uani 1 1 d . . . . .
Fe1 Fe 0.47375(15) 0.04873(13) 0.50459(13) 0.0240(4) Uani 0.5 1 d . . P A .
P1 P 0.55339(18) 0.20517(17) 0.25242(17) 0.0463(5) Uani 1 1 d . . . . .
O1 O 0.3403(4) 0.0407(4) 0.1331(3) 0.0314(9) Uani 1 1 d . . . . .
O2 O 0.6828(4) 0.0482(3) -0.0122(3) 0.0288(9) Uani 1 1 d . . . . .
O3 O 0.4416(4) 0.2077(3) -0.0515(3) 0.0302(9) Uani 1 1 d . . . . .
O4 O 0.5872(4) -0.1177(3) 0.1701(3) 0.0299(9) Uani 1 1 d . . . . .
O5 O 0.5232(4) 0.1447(3) 0.1838(3) 0.0332(10) Uani 1 1 d . . . . .
O6 O 0.6606(6) 0.2679(4) 0.1957(4) 0.0708(19) Uani 1 1 d . . . . .
O7 O 0.4616(7) 0.3463(7) 0.2319(6) 0.0283(18) Uani 0.5 1 d . . P A 1
O7A O 0.4299(7) 0.2762(6) 0.3231(6) 0.0287(18) Uani 0.5 1 d . . P A 2
O8 O 0.3583(5) -0.3071(5) 0.3066(5) 0.0747(18) Uani 1 1 d . . . . .
O9 O -0.0204(5) -0.3373(4) 0.4067(4) 0.0547(13) Uani 1 1 d . . . . .
O10 O 0.1163(5) -0.1387(5) 0.5369(4) 0.0581(14) Uani 1 1 d . . . . .
O11 O -0.0473(5) 0.6811(4) -0.2829(5) 0.0635(15) Uani 1 1 d . . . . .
O12 O 0.1535(5) 0.4760(5) 0.0219(4) 0.0612(15) Uani 1 1 d . . . . .
O13 O 0.0153(5) 0.2891(5) -0.1205(4) 0.0611(15) Uani 1 1 d . . . . .
C1 C 0.2792(5) -0.0048(5) 0.0943(5) 0.0247(12) Uani 1 1 d . . . . .
C2 C 0.1481(5) -0.0050(5) 0.1475(5) 0.0258(12) Uani 1 1 d . . . . .
C3 C 0.0755(6) 0.0565(5) 0.2260(5) 0.0290(13) Uani 1 1 d . . . . .
H3 H 0.103603 0.108201 0.256636 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0446(6) 0.0353(5) 0.2517(5) 0.0342(14) Uani 1 1 d . . . . .
H4 H -0.116469 0.070292 0.302072 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0460(6) -0.0404(5) 0.1866(5) 0.0334(14) Uani 1 1 d . . . . .
H5 H -0.119300 -0.068347 0.184600 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0735(6) -0.0667(5) 0.1240(5) 0.0290(13) Uani 1 1 d . . . . .
H6 H 0.098936 -0.115457 0.069617 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2566(7) -0.2419(6) 0.3052(6) 0.0453(17) Uani 1 1 d . . . . .
C8 C 0.0285(6) -0.2605(6) 0.3661(5) 0.0360(15) Uani 1 1 d . . . . .
C9 C 0.1100(6) -0.1363(5) 0.4450(6) 0.0375(15) Uani 1 1 d . . . . .
C10 C 0.4060(5) 0.2104(4) -0.1430(4) 0.0236(12) Uani 1 1 d . . . . .
C11 C 0.3562(5) 0.3340(5) -0.2278(4) 0.0248(12) Uani 1 1 d . . . . .
C12 C 0.3677(5) 0.4471(5) -0.2304(5) 0.0272(13) Uani 1 1 d . . . . .
H12 H 0.413345 0.457421 -0.175224 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3080(6) 0.5420(5) -0.3247(5) 0.0336(14) Uani 1 1 d . . . . .
H13 H 0.304479 0.630618 -0.348038 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2572(6) 0.4892(5) -0.3833(5) 0.0360(15) Uani 1 1 d . . . . .
H14 H 0.211730 0.534030 -0.455029 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2887(6) 0.3598(5) -0.3247(5) 0.0318(14) Uani 1 1 d . . . . .
H15 H 0.268193 0.297953 -0.347475 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0395(7) 0.5929(6) -0.2530(6) 0.0439(17) Uani 1 1 d . . . . .
C17 C 0.1588(6) 0.4710(6) -0.0700(6) 0.0396(16) Uani 1 1 d . . . . .
C18 C 0.0752(6) 0.3562(5) -0.1566(5) 0.0361(15) Uani 1 1 d . . . . .
C19 C 0.7256(8) 0.2628(6) 0.0864(7) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.742181 0.179262 0.082228 0.069 Uiso 1 1 calc R U . . .
H19B H 0.808240 0.277753 0.079784 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6528(8) 0.3542(6) -0.0113(6) 0.0524(19) Uani 1 1 d . . . . .
H20A H 0.705756 0.355459 -0.083439 0.079 Uiso 1 1 calc R U . . .
H20B H 0.626983 0.435900 -0.002507 0.079 Uiso 1 1 calc R U . . .
H20C H 0.577508 0.331646 -0.012697 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3322(7) 0.3713(6) 0.2485(6) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.291206 0.343703 0.207904 0.066 Uiso 0.5 1 calc R U P A 1
H21A H 0.282280 0.334092 0.222230 0.066 Uiso 0.5 1 calc R U P A 2
H21B H 0.369988 0.425317 0.180811 0.066 Uiso 0.5 1 calc R U P A 2
C22 C 0.2535(8) 0.4398(6) 0.3273(7) 0.058(2) Uani 1 1 d . . . . .
H22A H 0.169132 0.428097 0.342779 0.087 Uiso 1 1 calc R U . . .
H22B H 0.245914 0.527594 0.291264 0.087 Uiso 1 1 calc R U . . .
H22C H 0.293515 0.408728 0.399604 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6640(7) -0.0301(7) 0.5625(6) 0.0423(15) Uani 1 1 d . . . . .
H25 H 0.702917 -0.108170 0.616491 0.051 Uiso 0.5 1 d R U P B 1
C23 C 0.5892(12) 0.1408(12) 0.3834(11) 0.026(3) Uani 0.5 1 d . . P A 1
C24 C 0.6546(14) 0.0115(17) 0.4329(13) 0.037(3) Uani 0.5 1 d . . P A 1
H24 H 0.687481 -0.043720 0.388527 0.044 Uiso 0.5 1 d R U P A 1
C26 C 0.5927(14) 0.0897(13) 0.5834(10) 0.043(4) Uani 0.5 1 d . . P A 1
H26 H 0.571863 0.100074 0.657887 0.052 Uiso 0.5 1 d R U P A 1
C27 C 0.5490(11) 0.1886(11) 0.4788(10) 0.030(3) Uani 0.5 1 d . . P A 1
H27 H 0.501771 0.272251 0.472794 0.036 Uiso 0.5 1 d R U P A 1
H25A H 0.668431 -0.054709 0.644404 0.036 Uiso 0.5 1 d R U P A 2
C23A C 0.6164(14) 0.0752(15) 0.3886(11) 0.023(3) Uani 0.5 1 d . . P A 2
C24A C 0.6032(13) 0.0797(14) 0.5034(12) 0.0423(15) Uani 0.5 1 d . . P A 2
H24A H 0.603743 0.151800 0.517718 0.051 Uiso 0.5 1 d R U P A 2
C26A C 0.7214(11) -0.1185(10) 0.5021(9) 0.028(3) Uani 0.5 1 d . . P A 2
H26A H 0.770702 -0.202865 0.531150 0.034 Uiso 0.5 1 d R U P A 2
C27A C 0.6874(12) -0.0478(11) 0.3894(11) 0.032(3) Uani 0.5 1 d . . P A 2
H27A H 0.707600 -0.075970 0.323866 0.038 Uiso 0.5 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 Ni1 2.6723(15) 2_655 ?
Ni1 O1 1.985(4) . ?
Ni1 O2 1.990(4) . ?
Ni1 O3 1.975(4) . ?
Ni1 O4 1.987(4) . ?
Ni1 O5 2.120(4) . ?
Mn1 C2 2.156(5) . ?
Mn1 C3 2.150(6) . ?
Mn1 C4 2.149(6) . ?
Mn1 C5 2.149(6) . ?
Mn1 C6 2.143(6) . ?
Mn1 C7 1.794(7) . ?
Mn1 C8 1.794(7) . ?
Mn1 C9 1.795(7) . ?
Mn2 C11 2.146(6) . ?
Mn2 C12 2.135(6) . ?
Mn2 C13 2.143(6) . ?
Mn2 C14 2.146(6) . ?
Mn2 C15 2.163(5) . ?
Mn2 C16 1.793(7) . ?
Mn2 C17 1.793(7) . ?
Mn2 C18 1.794(6) . ?
Fe1 Fe1 1.172(3) 2_656 ?
Fe1 C25 2.010(7) 2_656 ?
Fe1 C23 2.061(12) . ?
Fe1 C24 1.763(14) 2_656 ?
Fe1 C24 2.033(15) . ?
Fe1 C27 2.049(11) . ?
Fe1 C23A 2.038(13) 2_656 ?
Fe1 C23A 1.978(13) . ?
Fe1 C24A 2.066(13) 2_656 ?
Fe1 C24A 1.620(12) . ?
Fe1 C26A 2.078(12) 2_656 ?
Fe1 C27A 2.034(12) 2_656 ?
P1 O5 1.461(4) . ?
P1 O6 1.565(6) . ?
P1 O7 1.636(8) . ?
P1 O7A 1.655(7) . ?
P1 C23 1.605(13) . ?
P1 C23A 1.917(16) . ?
O1 C1 1.264(6) . ?
O2 C1 1.261(6) 2_655 ?
O3 C10 1.270(6) . ?
O4 C10 1.267(6) 2_655 ?
O6 C19 1.435(10) . ?
O7 C21 1.375(10) . ?
O7A C21 1.476(10) . ?
O8 C7 1.152(8) . ?
O9 C8 1.154(7) . ?
O10 C9 1.155(7) . ?
O11 C16 1.180(8) . ?
O12 C17 1.163(7) . ?
O13 C18 1.147(7) . ?
C1 C2 1.499(7) . ?
C2 C3 1.416(7) . ?
C2 C6 1.428(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.417(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.441(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.420(8) . ?
C6 H6 1.0000 . ?
C10 C11 1.488(7) . ?
C11 C12 1.415(7) . ?
C11 C15 1.436(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.406(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.425(8) . ?
C14 H14 1.0000 . ?
C14 C15 1.428(8) . ?
C15 H15 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.481(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.488(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25 0.9600 . ?
C25 C24 1.529(16) . ?
C25 C26 1.500(15) . ?
C25 H25A 0.9645 . ?
C25 C24A 1.292(16) . ?
C25 C26A 1.443(13) . ?
C23 C24 1.448(18) . ?
C23 C27 1.445(17) . ?
C24 H24 0.9599 . ?
C26 H26 0.9598 . ?
C26 C27 1.455(18) . ?
C27 H27 0.9601 . ?
C23A C24A 1.436(19) . ?
C23A C27A 1.438(19) . ?
C24A H24A 0.9598 . ?
C26A H26A 0.9598 . ?
C26A C27A 1.409(16) . ?
C27A H27A 0.9600 . ?

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 Ni1 Ni1 83.29(11) . 2_655 ?
O1 Ni1 O2 167.76(15) . . ?
O1 Ni1 O4 90.11(17) . . ?
O1 Ni1 O5 94.42(16) . . ?
O2 Ni1 Ni1 84.49(11) . 2_655 ?
O2 Ni1 O5 97.82(16) . . ?
O3 Ni1 Ni1 83.79(12) . 2_655 ?
O3 Ni1 O1 90.71(17) . . ?
O3 Ni1 O2 88.54(16) . . ?
O3 Ni1 O4 167.82(15) . . ?
O3 Ni1 O5 94.38(15) . . ?
O4 Ni1 Ni1 84.24(11) . 2_655 ?
O4 Ni1 O2 88.09(16) . . ?
O4 Ni1 O5 97.67(15) . . ?
O5 Ni1 Ni1 177.03(13) . 2_655 ?
C3 Mn1 C2 38.41(19) . . ?
C4 Mn1 C2 64.8(2) . . ?
C4 Mn1 C3 38.5(2) . . ?
C4 Mn1 C5 39.2(2) . . ?
C5 Mn1 C2 64.5(2) . . ?
C5 Mn1 C3 64.6(2) . . ?
C6 Mn1 C2 38.8(2) . . ?
C6 Mn1 C3 64.9(2) . . ?
C6 Mn1 C4 65.4(2) . . ?
C6 Mn1 C5 38.6(2) . . ?
C7 Mn1 C2 92.1(2) . . ?
C7 Mn1 C3 118.6(3) . . ?
C7 Mn1 C4 156.1(3) . . ?
C7 Mn1 C5 137.4(3) . . ?
C7 Mn1 C6 101.0(3) . . ?
C7 Mn1 C8 92.7(3) . . ?
C7 Mn1 C9 90.8(3) . . ?
C8 Mn1 C2 145.7(2) . . ?
C8 Mn1 C3 148.3(3) . . ?
C8 Mn1 C4 109.8(3) . . ?
C8 Mn1 C5 89.7(3) . . ?
C8 Mn1 C6 107.0(2) . . ?
C8 Mn1 C9 90.2(3) . . ?
C9 Mn1 C2 123.7(2) . . ?
C9 Mn1 C3 93.6(2) . . ?
C9 Mn1 C4 96.9(3) . . ?
C9 Mn1 C5 131.7(3) . . ?
C9 Mn1 C6 158.4(2) . . ?
C11 Mn2 C15 38.9(2) . . ?
C12 Mn2 C11 38.60(19) . . ?
C12 Mn2 C13 38.4(2) . . ?
C12 Mn2 C14 64.7(2) . . ?
C12 Mn2 C15 64.5(2) . . ?
C13 Mn2 C11 64.9(2) . . ?
C13 Mn2 C14 38.8(2) . . ?
C13 Mn2 C15 64.7(2) . . ?
C14 Mn2 C11 65.3(2) . . ?
C14 Mn2 C15 38.7(2) . . ?
C16 Mn2 C11 157.1(3) . . ?
C16 Mn2 C12 128.3(2) . . ?
C16 Mn2 C13 94.7(3) . . ?
C16 Mn2 C14 92.4(3) . . ?
C16 Mn2 C15 124.2(3) . . ?
C16 Mn2 C17 91.8(3) . . ?
C16 Mn2 C18 93.5(3) . . ?
C17 Mn2 C11 105.1(3) . . ?
C17 Mn2 C12 90.2(3) . . ?
C17 Mn2 C13 111.9(3) . . ?
C17 Mn2 C14 150.6(3) . . ?
C17 Mn2 C15 143.6(3) . . ?
C17 Mn2 C18 89.6(3) . . ?
C18 Mn2 C11 101.8(2) . . ?
C18 Mn2 C12 138.2(3) . . ?
C18 Mn2 C13 156.7(2) . . ?
C18 Mn2 C14 119.1(3) . . ?
C18 Mn2 C15 92.8(2) . . ?
Fe1 Fe1 C25 81.9(3) 2_656 2_656 ?
Fe1 Fe1 C23 96.7(4) 2_656 . ?
Fe1 Fe1 C24 85.2(6) 2_656 2_656 ?
Fe1 Fe1 C24 59.8(5) 2_656 . ?
Fe1 Fe1 C27 127.9(4) 2_656 . ?
Fe1 Fe1 C23A 70.2(5) 2_656 2_656 ?
Fe1 Fe1 C23A 75.9(5) 2_656 . ?
Fe1 Fe1 C24A 51.5(4) 2_656 2_656 ?
Fe1 Fe1 C24A 94.1(6) 2_656 . ?
Fe1 Fe1 C26A 119.9(4) 2_656 2_656 ?
Fe1 Fe1 C27A 111.3(4) 2_656 2_656 ?
C25 Fe1 C23 113.6(4) 2_656 . ?
C25 Fe1 C24 120.5(5) 2_656 . ?
C25 Fe1 C27 135.1(4) 2_656 . ?
C25 Fe1 C23A 64.3(4) 2_656 2_656 ?
C25 Fe1 C24A 36.9(4) 2_656 2_656 ?
C25 Fe1 C26A 41.3(4) 2_656 2_656 ?
C25 Fe1 C27A 66.3(4) 2_656 2_656 ?
C23 Fe1 C24A 129.3(5) . 2_656 ?
C23 Fe1 C26A 119.6(5) . 2_656 ?
C24 Fe1 C25 47.2(5) 2_656 2_656 ?
C24 Fe1 C23 41.4(5) . . ?
C24 Fe1 C23 160.4(6) 2_656 . ?
C24 Fe1 C24 145.0(3) 2_656 . ?
C24 Fe1 C27 145.7(7) 2_656 . ?
C24 Fe1 C27 68.7(6) . . ?
C24 Fe1 C23A 127.1(5) . 2_656 ?
C24 Fe1 C23A 23.1(5) 2_656 2_656 ?
C24 Fe1 C24A 40.2(6) 2_656 2_656 ?
C24 Fe1 C24A 107.6(6) . 2_656 ?
C24 Fe1 C26A 153.6(5) . 2_656 ?
C24 Fe1 C26A 45.4(6) 2_656 2_656 ?
C24 Fe1 C27A 29.2(6) 2_656 2_656 ?
C24 Fe1 C27A 165.2(6) . 2_656 ?
C27 Fe1 C23 41.2(5) . . ?
C27 Fe1 C24A 168.9(5) . 2_656 ?
C27 Fe1 C26A 109.7(5) . 2_656 ?
C23A Fe1 C27A 171.4(6) . 2_656 ?
C24A Fe1 C23A 45.7(6) . . ?
C24A Fe1 C27A 135.5(7) . 2_656 ?
O5 P1 O6 114.6(3) . . ?
O5 P1 O7 112.5(3) . . ?
O5 P1 O7A 114.7(3) . . ?
O5 P1 C23 124.9(5) . . ?
O5 P1 C23A 105.0(4) . . ?
O6 P1 O7 84.4(3) . . ?
O6 P1 O7A 118.5(4) . . ?
O6 P1 C23 101.8(5) . . ?
O6 P1 C23A 106.5(4) . . ?
O7A P1 C23A 93.8(5) . . ?
C23 P1 O7 110.8(5) . . ?
C1 O1 Ni1 124.0(3) . . ?
C1 O2 Ni1 122.3(4) 2_655 . ?
C10 O3 Ni1 123.5(3) . . ?
C10 O4 Ni1 122.4(4) 2_655 . ?
P1 O5 Ni1 169.8(3) . . ?
C19 O6 P1 122.1(4) . . ?
C21 O7 P1 121.0(6) . . ?
C21 O7A P1 113.8(5) . . ?
O1 C1 C2 117.9(5) . . ?
O2 C1 O1 125.9(5) 2_655 . ?
O2 C1 C2 116.2(5) 2_655 . ?
C1 C2 Mn1 126.1(4) . . ?
C3 C2 Mn1 70.6(3) . . ?
C3 C2 C1 127.3(5) . . ?
C3 C2 C6 108.1(5) . . ?
C6 C2 Mn1 70.1(3) . . ?
C6 C2 C1 124.6(5) . . ?
Mn1 C3 H3 125.5 . . ?
C2 C3 Mn1 71.0(3) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 108.9(5) . . ?
C4 C3 Mn1 70.7(3) . . ?
C4 C3 H3 125.5 . . ?
Mn1 C4 H4 126.5 . . ?
C3 C4 Mn1 70.8(3) . . ?
C3 C4 H4 126.5 . . ?
C3 C4 C5 107.0(5) . . ?
C5 C4 Mn1 70.4(3) . . ?
C5 C4 H4 126.5 . . ?
Mn1 C5 H5 125.8 . . ?
C4 C5 Mn1 70.4(4) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Mn1 70.5(3) . . ?
C6 C5 C4 108.4(5) . . ?
C6 C5 H5 125.8 . . ?
Mn1 C6 H6 126.2 . . ?
C2 C6 Mn1 71.1(3) . . ?
C2 C6 H6 126.2 . . ?
C5 C6 Mn1 70.9(3) . . ?
C5 C6 C2 107.6(5) . . ?
C5 C6 H6 126.2 . . ?
O8 C7 Mn1 178.4(7) . . ?
O9 C8 Mn1 178.1(6) . . ?
O10 C9 Mn1 178.1(5) . . ?
O3 C10 C11 116.7(4) . . ?
O4 C10 O3 126.0(5) 2_655 . ?
O4 C10 C11 117.2(5) 2_655 . ?
C10 C11 Mn2 124.7(4) . . ?
C12 C11 Mn2 70.3(3) . . ?
C12 C11 C10 127.2(5) . . ?
C12 C11 C15 107.1(5) . . ?
C15 C11 Mn2 71.2(3) . . ?
C15 C11 C10 125.7(5) . . ?
Mn2 C12 H12 125.3 . . ?
C11 C12 Mn2 71.1(3) . . ?
C11 C12 H12 125.3 . . ?
C13 C12 Mn2 71.1(3) . . ?
C13 C12 C11 109.3(5) . . ?
C13 C12 H12 125.3 . . ?
Mn2 C13 H13 126.0 . . ?
C12 C13 Mn2 70.5(3) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0(5) . . ?
C14 C13 Mn2 70.7(3) . . ?
C14 C13 H13 126.0 . . ?
Mn2 C14 H14 126.1 . . ?
C13 C14 Mn2 70.5(3) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.7(5) . . ?
C15 C14 Mn2 71.3(3) . . ?
C15 C14 H14 126.1 . . ?
Mn2 C15 H15 126.1 . . ?
C11 C15 Mn2 69.9(3) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 Mn2 70.0(3) . . ?
C14 C15 C11 107.9(5) . . ?
C14 C15 H15 126.1 . . ?
O11 C16 Mn2 178.8(7) . . ?
O12 C17 Mn2 178.0(6) . . ?
O13 C18 Mn2 178.6(7) . . ?
O6 C19 H19A 109.1 . . ?
O6 C19 H19B 109.1 . . ?
O6 C19 C20 112.6(7) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 H21 118.5 . . ?
O7 C21 C22 122.9(8) . . ?
O7A C21 H21A 111.4 . . ?
O7A C21 H21B 111.4 . . ?
O7A C21 C22 101.8(6) . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 H21 118.5 . . ?
C22 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Fe1 C25 Fe1 32.17(13) 2_656 . ?
Fe1 C25 H25 108.3 2_656 . ?
Fe1 C25 H25 130.9 . . ?
Fe1 C25 H25A 115.3 . . ?
Fe1 C25 H25A 121.8 2_656 . ?
C24 C25 Fe1 63.7(6) . . ?
C24 C25 Fe1 57.9(6) . 2_656 ?
C24 C25 H25 132.2 . . ?
C26 C25 Fe1 98.0(6) . 2_656 ?
C26 C25 Fe1 65.9(6) . . ?
C26 C25 H25 129.0 . . ?
C26 C25 C24 98.8(9) . . ?
C24A C25 Fe1 47.7(6) . . ?
C24A C25 H25A 122.4 . . ?
C24A C25 C26A 117.3(9) . . ?
C26A C25 Fe1 101.8(6) . . ?
C26A C25 H25A 120.2 . . ?
Fe1 C23 Fe1 27.90(18) . 2_656 ?
P1 C23 Fe1 119.9(8) . . ?
P1 C23 Fe1 117.1(7) . 2_656 ?
C24 C23 Fe1 68.3(7) . . ?
C24 C23 Fe1 44.1(7) . 2_656 ?
C24 C23 P1 124.3(11) . . ?
C27 C23 Fe1 92.0(7) . 2_656 ?
C27 C23 Fe1 69.0(6) . . ?
C27 C23 P1 129.4(10) . . ?
C27 C23 C24 105.6(11) . . ?
Fe1 C24 Fe1 35.0(3) 2_656 . ?
Fe1 C24 H24 123.2 . . ?
Fe1 C24 H24 92.5 2_656 . ?
C25 C24 Fe1 74.9(6) . 2_656 ?
C25 C24 Fe1 73.9(6) . . ?
C25 C24 H24 122.9 . . ?
C23 C24 Fe1 101.0(11) . 2_656 ?
C23 C24 Fe1 70.3(8) . . ?
C23 C24 C25 114.1(12) . . ?
C23 C24 H24 123.0 . . ?
Fe1 C26 H26 123.2 . . ?
C25 C26 Fe1 72.9(5) . . ?
C25 C26 H26 124.5 . . ?
C27 C26 Fe1 68.2(7) . . ?
C27 C26 C25 112.8(9) . . ?
C27 C26 H26 122.5 . . ?
Fe1 C27 H27 125.9 . . ?
C23 C27 Fe1 69.8(6) . . ?
C23 C27 C26 108.7(11) . . ?
C23 C27 H27 124.9 . . ?
C26 C27 Fe1 70.6(6) . . ?
C26 C27 H27 126.5 . . ?
Fe1 C23A Fe1 33.9(2) . 2_656 ?
P1 C23A Fe1 125.8(7) . 2_656 ?
P1 C23A Fe1 109.5(8) . . ?
C24A C23A Fe1 53.9(6) . . ?
C24A C23A P1 128.4(12) . . ?
C24A C23A C27A 108.5(14) . . ?
C27A C23A Fe1 102.8(9) . . ?
C27A C23A P1 123.1(9) . . ?
Fe1 C24A Fe1 34.4(3) . 2_656 ?
Fe1 C24A H24A 122.7 . . ?
Fe1 C24A H24A 156.6 2_656 . ?
C25 C24A Fe1 96.2(8) . . ?
C25 C24A Fe1 69.2(7) . 2_656 ?
C25 C24A C23A 104.2(13) . . ?
C25 C24A H24A 122.5 . . ?
C23A C24A Fe1 80.4(8) . . ?
C23A C24A H24A 121.3 . . ?
Fe1 C26A H26A 127.9 2_656 . ?
C25 C26A Fe1 66.8(5) . 2_656 ?
C25 C26A H26A 128.9 . . ?
C27A C26A C25 101.7(9) . . ?
C27A C26A H26A 129.4 . . ?
Fe1 C27A H27A 124.5 2_656 . ?
C23A C27A H27A 125.3 . . ?
C26A C27A C23A 108.3(12) . . ?
C26A C27A H27A 126.4 . . ?

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
Ni1 O1 C1 O2 0.1(8) . . . 2_655 ?
Ni1 O1 C1 C2 -178.2(3) . . . . ?
Ni1 O3 C10 O4 -1.5(8) . . . 2_655 ?
Ni1 O3 C10 C11 -179.2(3) . . . . ?
Mn1 C2 C3 C4 -60.9(4) . . . . ?
Mn1 C2 C6 C5 61.9(4) . . . . ?
Mn1 C3 C4 C5 -61.5(4) . . . . ?
Mn1 C4 C5 C6 -60.5(4) . . . . ?
Mn1 C5 C6 C2 -62.0(4) . . . . ?
Mn2 C11 C12 C13 -61.2(4) . . . . ?
Mn2 C11 C15 C14 59.9(4) . . . . ?
Mn2 C12 C13 C14 -61.1(4) . . . . ?
Mn2 C13 C14 C15 -62.0(4) . . . . ?
Mn2 C14 C15 C11 -59.9(4) . . . . ?
Fe1 Fe1 C24A C25 -37.7(8) 2_656 . . . ?
Fe1 Fe1 C24A C23A 65.7(9) 2_656 . . . ?
Fe1 C25 C24 Fe1 36.4(2) 2_656 . . . ?
Fe1 C25 C24 Fe1 -36.4(2) . . . 2_656 ?
Fe1 C25 C24 C23 95.5(12) 2_656 . . . ?
Fe1 C25 C24 C23 59.1(10) . . . . ?
Fe1 C25 C26 Fe1 -2.6(3) 2_656 . . . ?
Fe1 C25 C26 C27 -59.2(9) 2_656 . . . ?
Fe1 C25 C26 C27 -56.6(8) . . . . ?
Fe1 C25 C24A Fe1 -21.7(5) . . . 2_656 ?
Fe1 C25 C24A Fe1 21.7(5) 2_656 . . . ?
Fe1 C25 C24A C23A -81.6(10) . . . . ?
Fe1 C25 C24A C23A -59.9(8) 2_656 . . . ?
Fe1 C25 C26A Fe1 -12.0(3) . . . 2_656 ?
Fe1 C25 C26A C27A 48.0(8) . . . . ?
Fe1 C25 C26A C27A 60.0(7) 2_656 . . . ?
Fe1 C23 C24 Fe1 17.1(5) . . . 2_656 ?
Fe1 C23 C24 Fe1 -17.1(5) 2_656 . . . ?
Fe1 C23 C24 C25 -61.1(9) . . . . ?
Fe1 C23 C24 C25 -78.2(9) 2_656 . . . ?
Fe1 C23 C27 Fe1 -16.2(3) 2_656 . . . ?
Fe1 C23 C27 C26 44.0(9) 2_656 . . . ?
Fe1 C23 C27 C26 60.1(8) . . . . ?
Fe1 C26 C27 C23 -59.7(8) . . . . ?
Fe1 C23A C24A Fe1 -33.6(3) 2_656 . . . ?
Fe1 C23A C24A Fe1 33.6(3) . . . 2_656 ?
Fe1 C23A C24A C25 60.4(8) 2_656 . . . ?
Fe1 C23A C24A C25 94.0(9) . . . . ?
Fe1 C23A C27A Fe1 4.0(5) . . . 2_656 ?
Fe1 C23A C27A C26A -61.5(8) 2_656 . . . ?
Fe1 C23A C27A C26A -57.5(11) . . . . ?
Fe1 C26A C27A C23A 60.1(8) 2_656 . . . ?
P1 O6 C19 C20 80.6(7) . . . . ?
P1 O7 C21 C22 124.7(7) . . . . ?
P1 O7A C21 C22 -165.7(5) . . . . ?
P1 C23 C24 Fe1 -95.1(11) . . . 2_656 ?
P1 C23 C24 Fe1 -112.2(11) . . . . ?
P1 C23 C24 C25 -173.3(8) . . . . ?
P1 C23 C27 Fe1 112.1(12) . . . . ?
P1 C23 C27 C26 172.2(10) . . . . ?
P1 C23A C24A Fe1 87.2(11) . . . . ?
P1 C23A C24A Fe1 120.8(11) . . . 2_656 ?
P1 C23A C24A C25 -178.8(9) . . . . ?
P1 C23A C27A Fe1 -120.0(10) . . . 2_656 ?
P1 C23A C27A C26A 178.6(9) . . . . ?
O1 C1 C2 Mn1 -81.9(6) . . . . ?
O1 C1 C2 C3 10.2(8) . . . . ?
O1 C1 C2 C6 -171.5(5) . . . . ?
O2 C1 C2 Mn1 99.6(5) 2_655 . . . ?
O2 C1 C2 C3 -168.3(5) 2_655 . . . ?
O2 C1 C2 C6 10.0(8) 2_655 . . . ?
O3 C10 C11 Mn2 -76.2(6) . . . . ?
O3 C10 C11 C12 14.4(8) . . . . ?
O3 C10 C11 C15 -167.0(5) . . . . ?
O4 C10 C11 Mn2 105.9(5) 2_655 . . . ?
O4 C10 C11 C12 -163.5(5) 2_655 . . . ?
O4 C10 C11 C15 15.1(8) 2_655 . . . ?
O5 P1 O6 C19 -1.6(7) . . . . ?
O5 P1 O7 C21 55.9(7) . . . . ?
O5 P1 O7A C21 -57.7(7) . . . . ?
O5 P1 C23 Fe1 -19.7(9) . . . 2_656 ?
O5 P1 C23 Fe1 -51.4(10) . . . . ?
O5 P1 C23 C24 31.5(15) . . . . ?
O5 P1 C23 C27 -137.8(10) . . . . ?
O6 P1 O5 Ni1 26.2(16) . . . . ?
O6 P1 O7 C21 170.3(7) . . . . ?
O6 P1 O7A C21 82.8(7) . . . . ?
O6 P1 C23 Fe1 176.9(6) . . . . ?
O6 P1 C23 Fe1 -151.4(5) . . . 2_656 ?
O6 P1 C23 C24 -100.2(12) . . . . ?
O6 P1 C23 C27 90.5(12) . . . . ?
O7 P1 O5 Ni1 120.4(15) . . . . ?
O7 P1 O6 C19 -113.8(6) . . . . ?
O7 P1 C23 Fe1 120.2(6) . . . 2_656 ?
O7 P1 C23 Fe1 88.5(8) . . . . ?
O7 P1 C23 C24 171.4(11) . . . . ?
O7 P1 C23 C27 2.1(14) . . . . ?
O7A P1 O5 Ni1 168.3(14) . . . . ?
O7A P1 O6 C19 -142.2(6) . . . . ?
C1 C2 C3 Mn1 -121.1(6) . . . . ?
C1 C2 C3 C4 178.0(5) . . . . ?
C1 C2 C6 Mn1 120.8(5) . . . . ?
C1 C2 C6 C5 -177.3(5) . . . . ?
C2 C3 C4 Mn1 61.1(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C6 Mn1 -60.6(4) . . . . ?
C3 C2 C6 C5 1.2(6) . . . . ?
C3 C4 C5 Mn1 61.7(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 Mn1 60.5(4) . . . . ?
C4 C5 C6 C2 -1.5(7) . . . . ?
C6 C2 C3 Mn1 60.4(4) . . . . ?
C6 C2 C3 C4 -0.5(7) . . . . ?
C10 C11 C12 Mn2 -119.1(5) . . . . ?
C10 C11 C12 C13 179.7(5) . . . . ?
C10 C11 C15 Mn2 119.7(5) . . . . ?
C10 C11 C15 C14 179.6(5) . . . . ?
C11 C12 C13 Mn2 61.2(4) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C11 C15 Mn2 -61.5(4) . . . . ?
C12 C11 C15 C14 -1.5(6) . . . . ?
C12 C13 C14 Mn2 60.9(4) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 Mn2 61.5(4) . . . . ?
C13 C14 C15 C11 1.6(7) . . . . ?
C15 C11 C12 Mn2 62.1(4) . . . . ?
C15 C11 C12 C13 0.9(6) . . . . ?
C25 Fe1 C24A Fe1 -79.0(13) 2_656 . . 2_656 ?
C25 Fe1 C24A C25 -116.7(11) 2_656 . . . ?
C25 Fe1 C24A C23A -13(2) 2_656 . . . ?
C25 C26 C27 Fe1 59.3(7) . . . . ?
C25 C26 C27 C23 -0.4(13) . . . . ?
C25 C26A C27A Fe1 -59.0(6) . . . 2_656 ?
C25 C26A C27A C23A 1.1(12) . . . . ?
C23 P1 O5 Ni1 -100.3(16) . . . . ?
C23 P1 O6 C19 136.1(7) . . . . ?
C23 P1 O7 C21 -89.2(8) . . . . ?
C24 C25 C26 Fe1 55.9(6) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C24 C23 C27 Fe1 -58.7(9) . . . . ?
C24 C23 C27 C26 1.4(14) . . . . ?
C26 C25 C24 Fe1 -57.5(6) . . . . ?
C26 C25 C24 Fe1 -93.9(7) . . . 2_656 ?
C26 C25 C24 C23 1.6(13) . . . . ?
C27 C23 C24 Fe1 59.2(8) . . . . ?
C27 C23 C24 Fe1 76.3(11) . . . 2_656 ?
C27 C23 C24 C25 -1.9(15) . . . . ?
C23A Fe1 C24A Fe1 -65.7(9) . . . 2_656 ?
C23A Fe1 C24A Fe1 65.6(8) 2_656 . . 2_656 ?
C23A Fe1 C24A C25 27.9(14) 2_656 . . . ?
C23A Fe1 C24A C25 -103.4(13) . . . . ?
C23A Fe1 C24A C23A 131.3(6) 2_656 . . . ?
C23A P1 O5 Ni1 -90.2(15) . . . . ?
C23A P1 O6 C19 113.9(7) . . . . ?
C23A P1 O7A C21 -166.1(7) . . . . ?
C24A Fe1 C24A Fe1 0.001(0) 2_656 . . 2_656 ?
C24A Fe1 C24A C25 -37.7(8) 2_656 . . . ?
C24A Fe1 C24A C23A 65.7(9) 2_656 . . . ?
C24A C25 C26A Fe1 -60.2(8) . . . 2_656 ?
C24A C25 C26A C27A -0.2(12) . . . . ?
C24A C23A C27A Fe1 59.8(9) . . . 2_656 ?
C24A C23A C27A C26A -1.7(14) . . . . ?
C26A Fe1 C24A Fe1 -170.3(10) 2_656 . . 2_656 ?
C26A Fe1 C24A C25 152.0(7) 2_656 . . . ?
C26A Fe1 C24A C23A -104.6(12) 2_656 . . . ?
C26A C25 C24A Fe1 80.9(9) . . . . ?
C26A C25 C24A Fe1 59.2(7) . . . 2_656 ?
C26A C25 C24A C23A -0.8(13) . . . . ?
C27A Fe1 C24A Fe1 126.4(8) 2_656 . . 2_656 ?
C27A Fe1 C24A C25 88.7(12) 2_656 . . . ?
C27A Fe1 C24A C23A -168.0(8) 2_656 . . . ?
C27A C23A C24A Fe1 -58.9(9) . . . 2_656 ?
C27A C23A C24A Fe1 -92.6(10) . . . . ?
C27A C23A C24A C25 1.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comnfe
_database_code_depnum_ccdc_archive 'CCDC 2330531'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Co2 Fe Mn4 O26 P2'
_chemical_formula_sum            'C54 H40 Co2 Fe Mn4 O26 P2'
_chemical_formula_weight         1560.27
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2271(11)
_cell_length_b                   12.1730(12)
_cell_length_c                   12.4586(12)
_cell_angle_alpha                68.883(2)
_cell_angle_beta                 78.970(2)
_cell_angle_gamma                70.241(2)
_cell_volume                     1490.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5596
_reflns_number_total             8611
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.8543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe1(0.5) O7(0.5) O7A(0.5) H25(0.5) C23(0.5) C24(0.5) H24(0.5)
 C26(0.5) H26(0.5) C27(0.5) H27(0.5) H25A(0.5) C23A(0.5) C24A(0.5) H24A(0.5)
 C26A(0.5) H26A(0.5) C27A(0.5) H27A(0.5)
3.a Riding coordinates:
 C25(H25), C24(H24), C26(H26), C27(H27,H25A), C24A(H24A), C26A(H26A), C27A(H27A)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
3.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co 0.51275(4) 0.05457(4) 0.07373(3) 0.01744(11) Uani 1 1 d . . . . .
Mn1 Mn 0.09925(5) -0.13834(5) 0.30455(4) 0.02441(13) Uani 1 1 d . . . . .
Mn2 Mn 0.17124(5) 0.45977(5) -0.21133(5) 0.02527(13) Uani 1 1 d . . . . .
Fe1 Fe 0.47394(9) 0.04928(9) 0.50477(8) 0.0209(2) Uani 0.5 1 d . . P A .
P1 P 0.55337(11) 0.20511(12) 0.25223(10) 0.0445(3) Uani 1 1 d . . . . .
O1 O 0.3382(2) 0.0397(2) 0.1339(2) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.6838(2) 0.0495(2) -0.0124(2) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.4411(2) 0.2080(2) -0.0534(2) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.5893(2) -0.1192(2) 0.1718(2) 0.0292(6) Uani 1 1 d . . . . .
O5 O 0.5225(3) 0.1450(2) 0.1832(2) 0.0331(6) Uani 1 1 d . . . . .
O6 O 0.6613(4) 0.2670(3) 0.1956(3) 0.0692(12) Uani 1 1 d . . . . .
O7 O 0.4609(5) 0.3466(5) 0.2319(4) 0.0305(11) Uani 0.5 1 d . . P A 1
O7A O 0.4308(5) 0.2749(5) 0.3222(4) 0.0306(11) Uani 0.5 1 d . . P A 2
O8 O 0.3582(3) -0.3069(3) 0.3066(3) 0.0723(12) Uani 1 1 d . . . . .
O9 O -0.0195(3) -0.3382(3) 0.4085(3) 0.0515(8) Uani 1 1 d . . . . .
O10 O 0.1150(3) -0.1376(3) 0.5376(3) 0.0567(9) Uani 1 1 d . . . . .
O11 O -0.0458(3) 0.6806(3) -0.2831(3) 0.0638(10) Uani 1 1 d . . . . .
O12 O 0.1516(3) 0.4782(4) 0.0206(3) 0.0621(10) Uani 1 1 d . . . . .
O13 O 0.0149(3) 0.2907(3) -0.1204(3) 0.0606(10) Uani 1 1 d . . . . .
C1 C 0.2780(3) -0.0054(3) 0.0944(3) 0.0236(7) Uani 1 1 d . . . . .
C2 C 0.1477(3) -0.0066(3) 0.1472(3) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.0747(3) 0.0559(3) 0.2264(3) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.102009 0.108478 0.256754 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0459(3) 0.0334(4) 0.2512(3) 0.0301(8) Uani 1 1 d . . . . .
H4 H -0.118291 0.067759 0.302026 0.036 Uiso 1 1 calc R U . . .
C5 C -0.0473(3) -0.0412(4) 0.1873(3) 0.0287(8) Uani 1 1 d . . . . .
H5 H -0.120767 -0.069183 0.185594 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0717(3) -0.0668(3) 0.1237(3) 0.0268(7) Uani 1 1 d . . . . .
H6 H 0.096726 -0.115690 0.069203 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2564(4) -0.2423(4) 0.3055(4) 0.0417(10) Uani 1 1 d . . . . .
C8 C 0.0287(4) -0.2609(4) 0.3662(3) 0.0347(9) Uani 1 1 d . . . . .
C9 C 0.1089(4) -0.1373(4) 0.4459(3) 0.0331(8) Uani 1 1 d . . . . .
C10 C 0.4055(3) 0.2108(3) -0.1447(3) 0.0229(7) Uani 1 1 d . . . . .
C11 C 0.3542(3) 0.3355(3) -0.2298(3) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.3672(3) 0.4483(3) -0.2307(3) 0.0267(7) Uani 1 1 d . . . . .
H12 H 0.413466 0.457769 -0.175068 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3081(4) 0.5433(3) -0.3257(3) 0.0311(8) Uani 1 1 d . . . . .
H13 H 0.304541 0.632002 -0.349243 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2571(4) 0.4898(4) -0.3845(3) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.211261 0.534826 -0.456427 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2861(4) 0.3627(3) -0.3263(3) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.264635 0.301579 -0.349546 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0382(4) 0.5939(4) -0.2537(4) 0.0405(10) Uani 1 1 d . . . . .
C17 C 0.1587(4) 0.4713(4) -0.0706(4) 0.0400(10) Uani 1 1 d . . . . .
C18 C 0.0755(4) 0.3575(4) -0.1571(4) 0.0372(9) Uani 1 1 d . . . . .
C19 C 0.7265(5) 0.2630(4) 0.0857(5) 0.0543(13) Uani 1 1 d . . . . .
H19A H 0.743910 0.179572 0.080770 0.065 Uiso 1 1 calc R U . . .
H19B H 0.809159 0.278349 0.079456 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6540(5) 0.3541(4) -0.0117(4) 0.0498(12) Uani 1 1 d . . . . .
H20A H 0.704013 0.349693 -0.084458 0.075 Uiso 1 1 calc R U . . .
H20B H 0.635297 0.436873 -0.006703 0.075 Uiso 1 1 calc R U . . .
H20C H 0.574294 0.336390 -0.008723 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3305(4) 0.3690(4) 0.2480(4) 0.0547(13) Uani 1 1 d . . . . .
C22 C 0.2552(5) 0.4406(5) 0.3255(5) 0.0598(14) Uani 1 1 d . . . . .
H22A H 0.170142 0.429836 0.343987 0.090 Uiso 1 1 calc R U . . .
H22B H 0.248193 0.528078 0.286912 0.090 Uiso 1 1 calc R U . . .
H22C H 0.297453 0.411143 0.396860 0.090 Uiso 1 1 calc R U . . .
C25 C 0.6631(4) -0.0293(5) 0.5624(4) 0.0428(11) Uani 1 1 d . . . . .
H25 H 0.702034 -0.107374 0.616348 0.051 Uiso 0.5 1 d R U P B 1
C23 C 0.5886(7) 0.1396(9) 0.3835(6) 0.0205(15) Uani 0.5 1 d . . P A 1
C24 C 0.6528(8) 0.0127(10) 0.4293(8) 0.0312(17) Uani 0.5 1 d . . P A 1
H24 H 0.685638 -0.042532 0.384905 0.037 Uiso 0.5 1 d R U P A 1
C26 C 0.5931(8) 0.0913(8) 0.5801(6) 0.038(2) Uani 0.5 1 d . . P A 1
H26 H 0.572259 0.101656 0.654544 0.046 Uiso 0.5 1 d R U P A 1
C27 C 0.5500(7) 0.1877(7) 0.4801(6) 0.0258(15) Uani 0.5 1 d . . P A 1
H27 H 0.502799 0.271336 0.474066 0.031 Uiso 0.5 1 d R U P A 1
H25A H 0.669459 -0.055624 0.645676 0.031 Uiso 0.5 1 d R U P A 2
C23A C 0.6136(8) 0.0753(9) 0.3884(7) 0.0221(17) Uani 0.5 1 d . . P A 2
C24A C 0.6033(7) 0.0783(7) 0.5034(6) 0.0288(16) Uani 0.5 1 d . . P A 2
H24A H 0.603906 0.150448 0.517707 0.035 Uiso 0.5 1 d R U P A 2
C26A C 0.7200(7) -0.1177(7) 0.5021(7) 0.0319(17) Uani 0.5 1 d . . P A 2
H26A H 0.769390 -0.202099 0.531155 0.038 Uiso 0.5 1 d R U P A 2
C27A C 0.6863(7) -0.0479(7) 0.3874(6) 0.0262(15) Uani 0.5 1 d . . P A 2
H27A H 0.706475 -0.076066 0.321906 0.031 Uiso 0.5 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co1 Co1 2.7275(9) 2_655 ?
Co1 O1 2.004(2) . ?
Co1 O2 2.006(2) . ?
Co1 O3 1.996(2) . ?
Co1 O4 2.004(2) . ?
Co1 O5 2.075(2) . ?
Mn1 C2 2.151(3) . ?
Mn1 C3 2.148(4) . ?
Mn1 C4 2.139(4) . ?
Mn1 C5 2.144(3) . ?
Mn1 C6 2.145(3) . ?
Mn1 C7 1.790(4) . ?
Mn1 C8 1.785(4) . ?
Mn1 C9 1.790(4) . ?
Mn2 C11 2.129(3) . ?
Mn2 C12 2.128(4) . ?
Mn2 C13 2.145(4) . ?
Mn2 C14 2.143(4) . ?
Mn2 C15 2.143(4) . ?
Mn2 C16 1.791(4) . ?
Mn2 C17 1.784(4) . ?
Mn2 C18 1.785(4) . ?
Fe1 Fe1 1.1822(19) 2_656 ?
Fe1 C25 2.005(4) 2_656 ?
Fe1 C23 2.041(7) . ?
Fe1 C24 2.022(8) . ?
Fe1 C24 1.761(8) 2_656 ?
Fe1 C26 2.054(7) . ?
Fe1 C27 2.040(7) . ?
Fe1 C23A 2.022(8) 2_656 ?
Fe1 C23A 1.948(8) . ?
Fe1 C24A 2.058(7) 2_656 ?
Fe1 C24A 1.603(7) . ?
Fe1 C27A 2.030(7) 2_656 ?
P1 O5 1.461(3) . ?
P1 O6 1.562(4) . ?
P1 O7 1.638(5) . ?
P1 O7A 1.631(5) . ?
P1 C23 1.600(8) . ?
P1 C23A 1.902(9) . ?
O1 C1 1.254(4) . ?
O2 C1 1.260(4) 2_655 ?
O3 C10 1.261(4) . ?
O4 C10 1.258(4) 2_655 ?
O6 C19 1.434(6) . ?
O7 C21 1.384(7) . ?
O7A C21 1.482(6) . ?
O8 C7 1.147(5) . ?
O9 C8 1.155(5) . ?
O10 C9 1.155(4) . ?
O11 C16 1.148(5) . ?
O12 C17 1.155(5) . ?
O13 C18 1.148(5) . ?
C1 C2 1.488(5) . ?
C2 C3 1.425(5) . ?
C2 C6 1.422(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.426(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.411(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.415(5) . ?
C6 H6 1.0000 . ?
C10 C11 1.498(5) . ?
C11 C12 1.426(5) . ?
C11 C15 1.426(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.404(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.431(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.402(5) . ?
C15 H15 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.470(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.484(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25 0.9576 . ?
C25 C24 1.565(10) . ?
C25 C26 1.486(11) . ?
C25 H25A 0.9786 . ?
C25 C24A 1.268(9) . ?
C25 C26A 1.437(9) . ?
C23 C24 1.415(12) . ?
C23 C27 1.455(10) . ?
C24 H24 0.9568 . ?
C26 H26 0.9555 . ?
C26 C27 1.399(11) . ?
C27 H27 0.9582 . ?
C23A C24A 1.429(11) . ?
C23A C27A 1.447(12) . ?
C24A H24A 0.9586 . ?
C26A H26A 0.9579 . ?
C26A C27A 1.422(10) . ?
C27A H27A 0.9560 . ?

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 Co1 Co1 82.33(7) . 2_655 ?
O1 Co1 O2 166.19(10) . . ?
O1 Co1 O5 95.70(11) . . ?
O2 Co1 Co1 83.86(7) . 2_655 ?
O2 Co1 O5 98.11(10) . . ?
O3 Co1 Co1 82.29(7) . 2_655 ?
O3 Co1 O1 90.74(10) . . ?
O3 Co1 O2 87.62(10) . . ?
O3 Co1 O4 165.86(10) . . ?
O3 Co1 O5 95.22(10) . . ?
O4 Co1 Co1 83.88(7) . 2_655 ?
O4 Co1 O1 90.33(11) . . ?
O4 Co1 O2 87.99(10) . . ?
O4 Co1 O5 98.71(10) . . ?
O5 Co1 Co1 176.78(8) . 2_655 ?
C3 Mn1 C2 38.72(13) . . ?
C4 Mn1 C2 64.92(13) . . ?
C4 Mn1 C3 38.85(14) . . ?
C4 Mn1 C5 38.48(14) . . ?
C4 Mn1 C6 64.73(14) . . ?
C5 Mn1 C2 64.61(13) . . ?
C5 Mn1 C3 64.65(14) . . ?
C5 Mn1 C6 38.52(13) . . ?
C6 Mn1 C2 38.65(13) . . ?
C6 Mn1 C3 64.79(14) . . ?
C7 Mn1 C2 91.93(16) . . ?
C7 Mn1 C3 118.54(17) . . ?
C7 Mn1 C4 156.13(16) . . ?
C7 Mn1 C5 137.59(18) . . ?
C7 Mn1 C6 101.31(17) . . ?
C7 Mn1 C9 90.9(2) . . ?
C8 Mn1 C2 145.38(15) . . ?
C8 Mn1 C3 148.41(16) . . ?
C8 Mn1 C4 109.56(17) . . ?
C8 Mn1 C5 89.68(16) . . ?
C8 Mn1 C6 106.94(16) . . ?
C8 Mn1 C7 92.71(19) . . ?
C8 Mn1 C9 90.07(17) . . ?
C9 Mn1 C2 124.14(15) . . ?
C9 Mn1 C3 93.69(16) . . ?
C9 Mn1 C4 97.35(16) . . ?
C9 Mn1 C5 131.45(17) . . ?
C9 Mn1 C6 158.35(16) . . ?
C11 Mn2 C13 64.99(13) . . ?
C11 Mn2 C14 64.83(14) . . ?
C11 Mn2 C15 39.00(13) . . ?
C12 Mn2 C11 39.13(13) . . ?
C12 Mn2 C13 38.37(13) . . ?
C12 Mn2 C14 64.80(15) . . ?
C12 Mn2 C15 65.09(14) . . ?
C14 Mn2 C13 38.98(15) . . ?
C15 Mn2 C13 64.76(15) . . ?
C15 Mn2 C14 38.18(14) . . ?
C16 Mn2 C11 157.01(17) . . ?
C16 Mn2 C12 128.44(16) . . ?
C16 Mn2 C13 94.90(17) . . ?
C16 Mn2 C14 92.64(18) . . ?
C16 Mn2 C15 123.70(18) . . ?
C17 Mn2 C11 105.39(16) . . ?
C17 Mn2 C12 89.97(16) . . ?
C17 Mn2 C13 111.83(17) . . ?
C17 Mn2 C14 150.75(18) . . ?
C17 Mn2 C15 143.89(17) . . ?
C17 Mn2 C16 92.1(2) . . ?
C17 Mn2 C18 89.32(19) . . ?
C18 Mn2 C11 101.33(16) . . ?
C18 Mn2 C12 137.99(17) . . ?
C18 Mn2 C13 156.86(17) . . ?
C18 Mn2 C14 119.15(17) . . ?
C18 Mn2 C15 92.70(17) . . ?
C18 Mn2 C16 93.56(19) . . ?
Fe1 Fe1 C25 80.77(17) 2_656 2_656 ?
Fe1 Fe1 C23 96.8(3) 2_656 . ?
Fe1 Fe1 C24 84.4(4) 2_656 2_656 ?
Fe1 Fe1 C24 60.1(3) 2_656 . ?
Fe1 Fe1 C26 107.6(3) 2_656 . ?
Fe1 Fe1 C27 128.2(2) 2_656 . ?
Fe1 Fe1 C23A 69.3(3) 2_656 2_656 ?
Fe1 Fe1 C23A 76.1(3) 2_656 . ?
Fe1 Fe1 C24A 51.0(2) 2_656 2_656 ?
Fe1 Fe1 C24A 94.1(3) 2_656 . ?
Fe1 Fe1 C27A 110.8(2) 2_656 2_656 ?
C25 Fe1 C23 113.4(2) 2_656 . ?
C25 Fe1 C24 118.8(3) 2_656 . ?
C25 Fe1 C26 171.3(3) 2_656 . ?
C25 Fe1 C27 136.0(3) 2_656 . ?
C25 Fe1 C23A 64.6(3) 2_656 2_656 ?
C25 Fe1 C24A 36.3(3) 2_656 2_656 ?
C25 Fe1 C27A 67.1(3) 2_656 2_656 ?
C23 Fe1 C26 68.7(3) . . ?
C23 Fe1 C24A 128.9(3) . 2_656 ?
C24 Fe1 C25 48.6(3) 2_656 2_656 ?
C24 Fe1 C23 161.6(4) 2_656 . ?
C24 Fe1 C23 40.8(3) . . ?
C24 Fe1 C24 144.43(16) 2_656 . ?
C24 Fe1 C26 68.6(4) . . ?
C24 Fe1 C26 128.5(4) 2_656 . ?
C24 Fe1 C27 145.7(4) 2_656 . ?
C24 Fe1 C27 69.0(3) . . ?
C24 Fe1 C23A 22.5(3) 2_656 2_656 ?
C24 Fe1 C24A 40.6(4) 2_656 2_656 ?
C24 Fe1 C24A 107.0(3) . 2_656 ?
C24 Fe1 C27A 29.0(4) 2_656 2_656 ?
C24 Fe1 C27A 165.8(4) . 2_656 ?
C26 Fe1 C24A 149.1(3) . 2_656 ?
C27 Fe1 C23 41.8(3) . . ?
C27 Fe1 C26 40.0(3) . . ?
C27 Fe1 C24A 169.3(3) . 2_656 ?
C23A Fe1 C27A 171.5(3) . 2_656 ?
C23A Fe1 C27A 41.8(3) 2_656 2_656 ?
C24A Fe1 C23A 46.2(3) . . ?
C24A Fe1 C27A 135.4(3) . 2_656 ?
O5 P1 O6 114.70(18) . . ?
O5 P1 O7 112.3(2) . . ?
O5 P1 O7A 114.2(2) . . ?
O5 P1 C23 124.4(3) . . ?
O5 P1 C23A 104.6(3) . . ?
O6 P1 O7 84.8(2) . . ?
O6 P1 O7A 119.0(2) . . ?
O6 P1 C23 102.2(3) . . ?
O6 P1 C23A 107.2(3) . . ?
O7A P1 C23A 93.3(3) . . ?
C23 P1 O7 111.1(4) . . ?
C1 O1 Co1 124.7(2) . . ?
C1 O2 Co1 122.6(2) 2_655 . ?
C10 O3 Co1 124.8(2) . . ?
C10 O4 Co1 122.5(2) 2_655 . ?
P1 O5 Co1 169.61(19) . . ?
C19 O6 P1 122.7(3) . . ?
C21 O7 P1 119.6(4) . . ?
C21 O7A P1 114.2(3) . . ?
O1 C1 O2 126.5(3) . 2_655 ?
O1 C1 C2 117.9(3) . . ?
O2 C1 C2 115.5(3) 2_655 . ?
C1 C2 Mn1 126.3(2) . . ?
C3 C2 Mn1 70.5(2) . . ?
C3 C2 C1 126.4(3) . . ?
C6 C2 Mn1 70.43(19) . . ?
C6 C2 C1 125.7(3) . . ?
C6 C2 C3 107.8(3) . . ?
Mn1 C3 H3 126.1 . . ?
C2 C3 Mn1 70.7(2) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.7(3) . . ?
C4 C3 Mn1 70.2(2) . . ?
C4 C3 H3 126.1 . . ?
Mn1 C4 H4 126.0 . . ?
C3 C4 Mn1 70.9(2) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Mn1 70.9(2) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
Mn1 C5 H5 125.8 . . ?
C4 C5 Mn1 70.6(2) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.5(3) . . ?
C6 C5 Mn1 70.8(2) . . ?
C6 C5 H5 125.8 . . ?
Mn1 C6 H6 125.9 . . ?
C2 C6 Mn1 70.91(19) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Mn1 70.71(19) . . ?
C5 C6 C2 108.1(3) . . ?
C5 C6 H6 125.9 . . ?
O8 C7 Mn1 178.3(5) . . ?
O9 C8 Mn1 177.8(4) . . ?
O10 C9 Mn1 179.4(4) . . ?
O3 C10 C11 116.7(3) . . ?
O4 C10 O3 126.4(3) 2_655 . ?
O4 C10 C11 116.9(3) 2_655 . ?
C10 C11 Mn2 125.0(2) . . ?
C12 C11 Mn2 70.43(19) . . ?
C12 C11 C10 126.2(3) . . ?
C12 C11 C15 107.4(3) . . ?
C15 C11 Mn2 71.0(2) . . ?
C15 C11 C10 126.4(3) . . ?
Mn2 C12 H12 125.8 . . ?
C11 C12 Mn2 70.4(2) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 Mn2 71.4(2) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 H12 125.8 . . ?
Mn2 C13 H13 126.1 . . ?
C12 C13 Mn2 70.2(2) . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.7(3) . . ?
C14 C13 Mn2 70.5(2) . . ?
C14 C13 H13 126.1 . . ?
Mn2 C14 H14 125.8 . . ?
C13 C14 Mn2 70.6(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Mn2 70.9(2) . . ?
C15 C14 C13 108.3(3) . . ?
C15 C14 H14 125.8 . . ?
Mn2 C15 H15 125.9 . . ?
C11 C15 Mn2 70.0(2) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 Mn2 70.9(2) . . ?
C14 C15 C11 108.2(3) . . ?
C14 C15 H15 125.9 . . ?
O11 C16 Mn2 178.6(4) . . ?
O12 C17 Mn2 179.4(4) . . ?
O13 C18 Mn2 178.7(4) . . ?
O6 C19 H19A 109.0 . . ?
O6 C19 H19B 109.0 . . ?
O6 C19 C20 112.8(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 C22 119.6(5) . . ?
O7A C21 C22 101.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Fe1 C25 Fe1 32.73(8) 2_656 . ?
Fe1 C25 H25 130.8 . . ?
Fe1 C25 H25 107.7 2_656 . ?
Fe1 C25 H25A 116.4 . . ?
Fe1 C25 H25A 122.3 2_656 . ?
C24 C25 Fe1 57.5(3) . 2_656 ?
C24 C25 Fe1 63.5(3) . . ?
C24 C25 H25 131.9 . . ?
C26 C25 Fe1 98.3(4) . 2_656 ?
C26 C25 Fe1 65.6(3) . . ?
C26 C25 H25 130.5 . . ?
C26 C25 C24 97.6(6) . . ?
C24A C25 Fe1 47.5(3) . . ?
C24A C25 H25A 124.0 . . ?
C24A C25 C26A 116.9(6) . . ?
C26A C25 Fe1 101.7(4) . . ?
C26A C25 H25A 119.1 . . ?
Fe1 C23 Fe1 28.30(12) . 2_656 ?
P1 C23 Fe1 120.7(4) . . ?
P1 C23 Fe1 117.8(4) . 2_656 ?
C24 C23 Fe1 44.1(4) . 2_656 ?
C24 C23 Fe1 68.9(5) . . ?
C24 C23 P1 123.3(7) . . ?
C24 C23 C27 106.7(7) . . ?
C27 C23 Fe1 92.4(4) . 2_656 ?
C27 C23 Fe1 69.1(4) . . ?
C27 C23 P1 129.5(7) . . ?
Fe1 C24 Fe1 35.57(16) 2_656 . ?
Fe1 C24 H24 92.8 2_656 . ?
Fe1 C24 H24 124.1 . . ?
C25 C24 Fe1 73.9(4) . 2_656 ?
C25 C24 Fe1 72.7(4) . . ?
C25 C24 H24 123.0 . . ?
C23 C24 Fe1 70.3(5) . . ?
C23 C24 Fe1 101.9(6) . 2_656 ?
C23 C24 C25 112.5(7) . . ?
C23 C24 H24 124.5 . . ?
Fe1 C26 H26 122.2 . . ?
C25 C26 Fe1 73.1(3) . . ?
C25 C26 H26 123.1 . . ?
C27 C26 Fe1 69.5(4) . . ?
C27 C26 C25 115.0(6) . . ?
C27 C26 H26 121.7 . . ?
Fe1 C27 H27 125.6 . . ?
C23 C27 Fe1 69.1(4) . . ?
C23 C27 H27 124.6 . . ?
C26 C27 Fe1 70.6(4) . . ?
C26 C27 C23 108.1(7) . . ?
C26 C27 H27 127.3 . . ?
Fe1 C23A Fe1 34.58(14) . 2_656 ?
P1 C23A Fe1 127.4(4) . 2_656 ?
P1 C23A Fe1 110.9(4) . . ?
C24A C23A Fe1 54.0(4) . . ?
C24A C23A P1 129.2(7) . . ?
C24A C23A C27A 108.3(8) . . ?
C27A C23A Fe1 103.7(6) . . ?
C27A C23A P1 122.4(6) . . ?
Fe1 C24A Fe1 34.96(15) . 2_656 ?
Fe1 C24A H24A 122.1 . . ?
Fe1 C24A H24A 156.5 2_656 . ?
C25 C24A Fe1 96.8(5) . . ?
C25 C24A Fe1 69.5(4) . 2_656 ?
C25 C24A C23A 105.6(7) . . ?
C25 C24A H24A 122.1 . . ?
C23A C24A Fe1 79.8(4) . . ?
C23A C24A H24A 121.1 . . ?
Fe1 C26A H26A 127.5 2_656 . ?
C25 C26A Fe1 67.3(3) . 2_656 ?
C25 C26A H26A 129.0 . . ?
C27A C26A C25 102.5(6) . . ?
C27A C26A H26A 128.5 . . ?
Fe1 C27A H27A 125.0 2_656 . ?
C23A C27A H27A 126.0 . . ?
C26A C27A C23A 106.8(7) . . ?
C26A C27A H27A 127.2 . . ?

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
Co1 O1 C1 O2 0.7(5) . . . 2_655 ?
Co1 O1 C1 C2 -178.5(2) . . . . ?
Co1 O3 C10 O4 -1.2(5) . . . 2_655 ?
Co1 O3 C10 C11 179.9(2) . . . . ?
Mn1 C2 C3 C4 -60.8(2) . . . . ?
Mn1 C2 C6 C5 61.3(2) . . . . ?
Mn1 C3 C4 C5 -61.6(3) . . . . ?
Mn1 C4 C5 C6 -60.9(3) . . . . ?
Mn1 C5 C6 C2 -61.4(2) . . . . ?
Mn2 C11 C12 C13 -61.7(3) . . . . ?
Mn2 C11 C15 C14 60.9(3) . . . . ?
Mn2 C12 C13 C14 -60.8(3) . . . . ?
Mn2 C13 C14 C15 -61.1(3) . . . . ?
Mn2 C14 C15 C11 -60.3(3) . . . . ?
Fe1 Fe1 C24A C25 -38.3(4) 2_656 . . . ?
Fe1 Fe1 C24A C23A 66.3(5) 2_656 . . . ?
Fe1 C25 C24 Fe1 37.18(13) 2_656 . . . ?
Fe1 C25 C24 Fe1 -37.18(13) . . . 2_656 ?
Fe1 C25 C24 C23 96.5(6) 2_656 . . . ?
Fe1 C25 C24 C23 59.3(5) . . . . ?
Fe1 C25 C26 Fe1 -1.9(2) 2_656 . . . ?
Fe1 C25 C26 C27 -56.9(5) . . . . ?
Fe1 C25 C26 C27 -58.8(6) 2_656 . . . ?
Fe1 C25 C24A Fe1 22.3(2) 2_656 . . . ?
Fe1 C25 C24A Fe1 -22.3(2) . . . 2_656 ?
Fe1 C25 C24A C23A -58.9(5) 2_656 . . . ?
Fe1 C25 C24A C23A -81.2(5) . . . . ?
Fe1 C25 C26A Fe1 -12.21(19) . . . 2_656 ?
Fe1 C25 C26A C27A 60.1(4) 2_656 . . . ?
Fe1 C25 C26A C27A 47.9(5) . . . . ?
Fe1 C23 C24 Fe1 16.6(3) . . . 2_656 ?
Fe1 C23 C24 Fe1 -16.6(3) 2_656 . . . ?
Fe1 C23 C24 C25 -60.7(5) . . . . ?
Fe1 C23 C24 C25 -77.3(5) 2_656 . . . ?
Fe1 C23 C27 Fe1 -16.45(16) 2_656 . . . ?
Fe1 C23 C27 C26 43.6(6) 2_656 . . . ?
Fe1 C23 C27 C26 60.1(5) . . . . ?
Fe1 C26 C27 C23 -59.2(5) . . . . ?
Fe1 C23A C24A Fe1 34.43(19) . . . 2_656 ?
Fe1 C23A C24A Fe1 -34.43(19) 2_656 . . . ?
Fe1 C23A C24A C25 94.3(5) . . . . ?
Fe1 C23A C24A C25 59.8(4) 2_656 . . . ?
Fe1 C23A C27A Fe1 4.2(3) . . . 2_656 ?
Fe1 C23A C27A C26A -56.7(6) . . . . ?
Fe1 C23A C27A C26A -60.9(5) 2_656 . . . ?
Fe1 C26A C27A C23A 59.6(5) 2_656 . . . ?
P1 O6 C19 C20 79.9(5) . . . . ?
P1 O7 C21 C22 127.2(5) . . . . ?
P1 O7A C21 C22 -163.3(4) . . . . ?
P1 C23 C24 Fe1 -113.7(6) . . . . ?
P1 C23 C24 Fe1 -97.1(6) . . . 2_656 ?
P1 C23 C24 C25 -174.4(4) . . . . ?
P1 C23 C27 Fe1 113.2(6) . . . . ?
P1 C23 C27 C26 173.3(6) . . . . ?
P1 C23A C24A Fe1 123.2(7) . . . 2_656 ?
P1 C23A C24A Fe1 88.7(6) . . . . ?
P1 C23A C24A C25 -177.0(5) . . . . ?
P1 C23A C27A Fe1 -122.0(6) . . . 2_656 ?
P1 C23A C27A C26A 177.1(5) . . . . ?
O1 C1 C2 Mn1 -80.9(4) . . . . ?
O1 C1 C2 C3 10.8(5) . . . . ?
O1 C1 C2 C6 -171.9(3) . . . . ?
O2 C1 C2 Mn1 99.8(3) 2_655 . . . ?
O2 C1 C2 C3 -168.5(3) 2_655 . . . ?
O2 C1 C2 C6 8.8(5) 2_655 . . . ?
O3 C10 C11 Mn2 -75.4(4) . . . . ?
O3 C10 C11 C12 14.9(5) . . . . ?
O3 C10 C11 C15 -166.7(3) . . . . ?
O4 C10 C11 Mn2 105.6(3) 2_655 . . . ?
O4 C10 C11 C12 -164.1(3) 2_655 . . . ?
O4 C10 C11 C15 14.3(5) 2_655 . . . ?
O5 P1 O6 C19 -1.1(4) . . . . ?
O5 P1 O7 C21 54.9(5) . . . . ?
O5 P1 O7A C21 -56.6(5) . . . . ?
O5 P1 C23 Fe1 -51.5(7) . . . . ?
O5 P1 C23 Fe1 -19.2(6) . . . 2_656 ?
O5 P1 C23 C24 32.1(8) . . . . ?
O5 P1 C23 C27 -138.8(6) . . . . ?
O6 P1 O5 Co1 29.4(10) . . . . ?
O6 P1 O7 C21 169.5(4) . . . . ?
O6 P1 O7A C21 84.1(4) . . . . ?
O6 P1 C23 Fe1 176.7(4) . . . . ?
O6 P1 C23 Fe1 -151.0(3) . . . 2_656 ?
O6 P1 C23 C24 -99.6(7) . . . . ?
O6 P1 C23 C27 89.4(7) . . . . ?
O7 P1 O5 Co1 124.0(10) . . . . ?
O7 P1 O6 C19 -113.2(4) . . . . ?
O7 P1 C23 Fe1 87.6(6) . . . . ?
O7 P1 C23 Fe1 120.0(4) . . . 2_656 ?
O7 P1 C23 C24 171.3(6) . . . . ?
O7 P1 C23 C27 0.4(8) . . . . ?
O7A P1 O5 Co1 171.8(9) . . . . ?
O7A P1 O6 C19 -141.6(4) . . . . ?
C1 C2 C3 Mn1 -121.4(3) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C1 C2 C6 Mn1 121.3(3) . . . . ?
C1 C2 C6 C5 -177.4(3) . . . . ?
C2 C3 C4 Mn1 61.1(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C2 C6 Mn1 -61.0(2) . . . . ?
C3 C2 C6 C5 0.3(4) . . . . ?
C3 C4 C5 Mn1 61.6(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 Mn1 60.8(3) . . . . ?
C4 C5 C6 C2 -0.6(4) . . . . ?
C6 C2 C3 Mn1 60.9(2) . . . . ?
C6 C2 C3 C4 0.1(4) . . . . ?
C10 C11 C12 Mn2 -119.6(3) . . . . ?
C10 C11 C12 C13 178.8(3) . . . . ?
C10 C11 C15 Mn2 120.0(3) . . . . ?
C10 C11 C15 C14 -179.1(3) . . . . ?
C11 C12 C13 Mn2 61.0(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C11 C15 Mn2 -61.4(2) . . . . ?
C12 C11 C15 C14 -0.5(4) . . . . ?
C12 C13 C14 Mn2 60.6(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 Mn2 60.9(3) . . . . ?
C13 C14 C15 C11 0.6(4) . . . . ?
C15 C11 C12 Mn2 61.8(2) . . . . ?
C15 C11 C12 C13 0.1(4) . . . . ?
C25 Fe1 C24A Fe1 -76.2(8) 2_656 . . 2_656 ?
C25 Fe1 C24A C25 -114.6(7) 2_656 . . . ?
C25 Fe1 C24A C23A -9.9(11) 2_656 . . . ?
C25 C26 C27 Fe1 58.9(5) . . . . ?
C25 C26 C27 C23 -0.3(8) . . . . ?
C25 C26A C27A Fe1 -59.2(4) . . . 2_656 ?
C25 C26A C27A C23A 0.4(7) . . . . ?
C23 P1 O5 Co1 -97.3(10) . . . . ?
C23 P1 O6 C19 136.3(5) . . . . ?
C23 P1 O7 C21 -89.5(5) . . . . ?
C24 C25 C26 Fe1 56.3(3) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C24 C23 C27 Fe1 -58.9(5) . . . . ?
C24 C23 C27 C26 1.2(8) . . . . ?
C26 C25 C24 Fe1 -95.0(4) . . . 2_656 ?
C26 C25 C24 Fe1 -57.9(4) . . . . ?
C26 C25 C24 C23 1.4(7) . . . . ?
C27 C23 C24 Fe1 59.0(5) . . . . ?
C27 C23 C24 Fe1 75.6(6) . . . 2_656 ?
C27 C23 C24 C25 -1.7(8) . . . . ?
C23A Fe1 C24A Fe1 -66.3(5) . . . 2_656 ?
C23A Fe1 C24A Fe1 64.5(5) 2_656 . . 2_656 ?
C23A Fe1 C24A C25 26.1(8) 2_656 . . . ?
C23A Fe1 C24A C25 -104.7(7) . . . . ?
C23A Fe1 C24A C23A 130.8(3) 2_656 . . . ?
C23A P1 O5 Co1 -87.7(10) . . . . ?
C23A P1 O6 C19 114.5(5) . . . . ?
C23A P1 O7A C21 -164.2(5) . . . . ?
C24A Fe1 C24A Fe1 -0.002(0) 2_656 . . 2_656 ?
C24A Fe1 C24A C25 -38.3(4) 2_656 . . . ?
C24A Fe1 C24A C23A 66.3(5) 2_656 . . . ?
C24A C25 C26A Fe1 -60.3(5) . . . 2_656 ?
C24A C25 C26A C27A -0.2(7) . . . . ?
C24A C23A C27A Fe1 60.4(5) . . . 2_656 ?
C24A C23A C27A C26A -0.5(8) . . . . ?
C26A C25 C24A Fe1 81.1(6) . . . . ?
C26A C25 C24A Fe1 58.8(5) . . . 2_656 ?
C26A C25 C24A C23A -0.1(8) . . . . ?
C27A Fe1 C24A Fe1 125.4(4) 2_656 . . 2_656 ?
C27A Fe1 C24A C25 87.1(6) 2_656 . . . ?
C27A Fe1 C24A C23A -168.2(5) 2_656 . . . ?
C27A C23A C24A Fe1 -93.9(6) . . . . ?
C27A C23A C24A Fe1 -59.5(5) . . . 2_656 ?
C27A C23A C24A C25 0.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
