#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:24:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063470
loop_
_publ_author_name
'Uvarova, Marina A.'
'Shmelev, Maxim A.'
'Bekker, Olga B.'
'Lutsenko, Irina A.'
'Nefedov, Sergey E.'
'Eremenko, Igor L.'
_publ_section_title
;
 Targeted design of heterotrimetallic 1-D coordination polymers based on
 functionalized metallocenes featuring antibacterial activity
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17391
_journal_page_last               17395
_journal_paper_doi               10.1039/D4NJ03598D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C38 H64 Cu2 Fe O14 P2'
_chemical_formula_sum            'C38 H64 Cu2 Fe O14 P2'
_chemical_formula_weight         989.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                117.157(2)
_cell_angle_beta                 97.065(3)
_cell_angle_gamma                102.710(4)
_cell_formula_units_Z            1
_cell_length_a                   10.130(4)
_cell_length_b                   11.153(2)
_cell_length_c                   12.193(2)
_cell_measurement_reflns_used    605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.897
_cell_measurement_theta_min      0.812
_cell_volume                     1155.4(5)
_computing_data_collection       'APEX 3 Bruker AXS Inc.'
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.878
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.422
_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
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0295
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5616
_reflns_number_total             6675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03598d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063470--7063473.cif.'
_cod_original_cell_volume        1155.4(6)
_cod_database_code               7063470
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.823
_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)
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
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'
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_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_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) . . . . ?
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 ?
