#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:11:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057481.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_7057481
loop_
_publ_author_name
'Bárta, Ondřej'
'Drusan, Michal'
'Císařová, Ivana'
'Šebesta, Radovan'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and structural characterisation of Group 11 metal complexes
 with a phosphinoferrocene oxazoline
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11450
_journal_paper_doi               10.1039/C8NJ02101E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C54 H52 Cu Fe2 N2 O2 P2, C2 Cl2, F6 P'
_chemical_formula_sum            'C56 H52 Cl2 Cu F6 Fe2 N2 O2 P3'
_chemical_formula_weight         1238.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2931(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3010(4)
_cell_length_b                   11.9534(3)
_cell_length_c                   19.8877(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     5382.61(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2015.3.1.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0335
_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)+(0.0344P)²+13.2922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5660
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02101e2.cif
_cod_data_source_block           md35
_cod_depositor_comments
'Adding full bibliography for 7057478--7057484.cif.'
_cod_original_cell_volume        5382.60(18)
_cod_database_code               7057481
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.000000 0.15176(3) 0.250000 0.01327(8) Uani 1 2 d S T P . .
Fe Fe 0.17577(2) 0.18956(3) 0.21123(2) 0.02295(8) Uani 1 1 d . . . . .
P P 0.02393(2) 0.24128(4) 0.16447(2) 0.01387(10) Uani 1 1 d . . . . .
C1 C 0.08707(8) 0.17161(16) 0.15592(10) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.11339(7) 0.06876(16) 0.19167(10) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.15830(8) 0.03567(18) 0.16433(10) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.182854 -0.028532 0.178593 0.027 Uiso 1 1 calc R U . . .
C4 C 0.15936(8) 0.1156(2) 0.11258(11) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.184638 0.113782 0.085689 0.032 Uiso 1 1 calc R U . . .
C5 C 0.11648(8) 0.19926(19) 0.10727(11) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.108578 0.262906 0.076607 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1938(3) 0.2902(8) 0.3007(4) 0.0369(13) Uani 0.487(14) 1 d D U P A 1
H6 H 0.167722 0.312081 0.324150 0.044 Uiso 0.487(14) 1 calc R U P A 1
C7 C 0.2295(3) 0.1929(8) 0.3177(4) 0.0379(13) Uani 0.487(14) 1 d D U P A 1
H7 H 0.229984 0.139694 0.353447 0.046 Uiso 0.487(14) 1 calc R U P A 1
C8 C 0.2643(3) 0.1860(7) 0.2741(5) 0.0376(14) Uani 0.487(14) 1 d D U P A 1
H8 H 0.291079 0.129445 0.272129 0.045 Uiso 0.487(14) 1 calc R U P A 1
C9 C 0.2480(4) 0.2868(7) 0.2344(5) 0.0372(14) Uani 0.487(14) 1 d D U P A 1
H9 H 0.266978 0.310626 0.202665 0.045 Uiso 0.487(14) 1 calc R U P A 1
C10 C 0.2022(3) 0.3507(7) 0.2439(5) 0.0392(14) Uani 0.487(14) 1 d D U P A 1
H10 H 0.182672 0.415686 0.219132 0.047 Uiso 0.487(14) 1 calc R U P A 1
C6B C 0.2024(3) 0.3346(6) 0.2684(5) 0.0359(17) Uani 0.513(14) 1 d D U P A 2
H6B H 0.180757 0.401745 0.265348 0.043 Uiso 0.513(14) 1 calc R U P A 2
C7B C 0.2026(4) 0.2472(9) 0.3151(4) 0.0411(18) Uani 0.513(14) 1 d D U P A 2
H7B H 0.179990 0.242742 0.345282 0.049 Uiso 0.513(14) 1 calc R U P A 2
C9B C 0.2432(4) 0.1664(7) 0.3086(4) 0.052(2) Uani 0.513(14) 1 d D U P A 2
H9B H 0.254086 0.097455 0.333645 0.062 Uiso 0.513(14) 1 calc R U P A 2
C8B C 0.2646(3) 0.2135(8) 0.2545(5) 0.0385(18) Uani 0.513(14) 1 d D U P A 2
H8B H 0.293954 0.178056 0.240957 0.046 Uiso 0.513(14) 1 calc R U P A 2
C10B C 0.2383(4) 0.3143(8) 0.2247(5) 0.047(2) Uani 0.513(14) 1 d D U P A 2
H10B H 0.242514 0.357393 0.186699 0.056 Uiso 0.513(14) 1 calc R U P A 2
O11 O 0.13597(7) -0.08530(13) 0.27019(8) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.10326(8) 0.00971(16) 0.25015(10) 0.0177(4) Uani 1 1 d . . . . .
N13 N 0.06966(6) 0.03542(13) 0.28500(8) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.08536(9) -0.04506(17) 0.34776(10) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.11490(11) -0.13993(19) 0.32167(12) 0.0310(5) Uani 1 1 d . . . . .
H15A H 0.148086 -0.172530 0.362219 0.037 Uiso 1 1 calc R U . . .
H15B H 0.086212 -0.199793 0.298144 0.037 Uiso 1 1 calc R U . . .
C16 C 0.03183(9) -0.08524(18) 0.36284(12) 0.0274(4) Uani 1 1 d . . . . .
H16A H 0.012930 -0.021481 0.376744 0.041 Uiso 1 1 calc R U . . .
H16B H 0.044200 -0.139991 0.402197 0.041 Uiso 1 1 calc R U . . .
H16C H 0.003737 -0.120226 0.319344 0.041 Uiso 1 1 calc R U . . .
C17 C 0.12972(9) 0.0129(2) 0.41332(11) 0.0290(5) Uani 1 1 d . . . . .
H17A H 0.165597 0.030369 0.403740 0.043 Uiso 1 1 calc R U . . .
H17B H 0.139652 -0.036607 0.455332 0.043 Uiso 1 1 calc R U . . .
H17C H 0.112456 0.082305 0.423058 0.043 Uiso 1 1 calc R U . . .
C21 C -0.03181(8) 0.23227(16) 0.07318(9) 0.0162(3) Uani 1 1 d . . . . .
C22 C -0.02665(8) 0.16078(16) 0.02035(10) 0.0192(4) Uani 1 1 d . . . . .
H22 H 0.008806 0.119875 0.029184 0.023 Uiso 1 1 calc R U . . .
C23 C -0.07346(9) 0.14932(18) -0.04535(10) 0.0232(4) Uani 1 1 d . . . . .
H23 H -0.069797 0.100301 -0.081094 0.028 Uiso 1 1 calc R U . . .
C24 C -0.12524(9) 0.20880(18) -0.05895(11) 0.0253(4) Uani 1 1 d . . . . .
H24 H -0.157272 0.199483 -0.103508 0.030 Uiso 1 1 calc R U . . .
C25 C -0.13027(9) 0.28203(18) -0.00740(11) 0.0266(4) Uani 1 1 d . . . . .
H25 H -0.165441 0.324206 -0.016994 0.032 Uiso 1 1 calc R U . . .
C26 C -0.08386(9) 0.29360(17) 0.05823(11) 0.0228(4) Uani 1 1 d . . . . .
H26 H -0.087506 0.343818 0.093401 0.027 Uiso 1 1 calc R U . . .
C27 C 0.04367(8) 0.38941(16) 0.17002(10) 0.0182(4) Uani 1 1 d . . . . .
C28 C 0.06284(9) 0.44271(17) 0.23678(10) 0.0222(4) Uani 1 1 d . . . . .
H28 H 0.064506 0.402161 0.278562 0.027 Uiso 1 1 calc R U . . .
C29 C 0.07958(10) 0.55456(18) 0.24307(12) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.092857 0.589916 0.288988 0.035 Uiso 1 1 calc R U . . .
C30 C 0.07689(10) 0.61440(19) 0.18235(13) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.087973 0.691042 0.186506 0.038 Uiso 1 1 calc R U . . .
C31 C 0.05803(11) 0.5624(2) 0.11551(12) 0.0334(5) Uani 1 1 d . . . . .
H31 H 0.056495 0.603353 0.073924 0.040 Uiso 1 1 calc R U . . .
C32 C 0.04137(10) 0.45072(18) 0.10919(11) 0.0266(4) Uani 1 1 d . . . . .
H32 H 0.028300 0.415652 0.063194 0.032 Uiso 1 1 calc R U . . .
P2 P 0.19161(7) 0.60950(12) 0.47860(9) 0.0398(3) Uani 0.5 1 d . . P . .
F1 F 0.2117(3) 0.6572(4) 0.4164(4) 0.109(2) Uani 0.5 1 d . . P . .
F2 F 0.2230(2) 0.4922(4) 0.4789(4) 0.0998(19) Uani 0.5 1 d . . P . .
F6 F 0.16224(18) 0.7249(3) 0.4792(2) 0.0605(9) Uani 0.5 1 d . . P . .
F4 F 0.1713(3) 0.5633(4) 0.5387(3) 0.114(2) Uani 0.5 1 d . . P . .
F3 F 0.2512(2) 0.6523(5) 0.5342(4) 0.141(2) Uani 0.5 1 d . U P . .
F5 F 0.1353(2) 0.5608(4) 0.4207(2) 0.0921(15) Uani 0.5 1 d . . P . .
C33 C 0.2164(3) 0.6051(6) 0.4656(4) 0.0470(15) Uiso 0.5 1 d . . P . .
C34 C 0.1781(4) 0.6154(8) 0.5073(5) 0.067(2) Uiso 0.5 1 d . . P . .
Cl1 Cl 0.10008(5) 0.60933(13) 0.44800(7) 0.0440(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.21725(8) 0.46930(15) 0.43309(11) 0.0549(4) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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
N13 Cu N13 97.27(9) 2 .
N13 Cu P 99.56(4) 2 2
N13 Cu P 117.42(4) . 2
N13 Cu P 117.42(4) 2 .
N13 Cu P 99.56(4) . .
P Cu P 123.40(3) 2 .
C9 Fe C2 169.8(2) . .
C2 Fe C8B 141.9(3) . .
C9 Fe C3 130.2(2) . .
C2 Fe C3 41.53(7) . .
C8B Fe C3 109.5(2) . .
C9 Fe C1 147.6(3) . .
C2 Fe C1 41.66(7) . .
C8B Fe C1 173.0(3) . .
C3 Fe C1 69.82(7) . .
C2 Fe C6B 140.8(2) . .
C8B Fe C6B 64.6(3) . .
C3 Fe C6B 172.6(2) . .
C1 Fe C6B 116.58(19) . .
C9 Fe C7 65.0(3) . .
C2 Fe C7 111.4(2) . .
C3 Fe C7 116.1(3) . .
C1 Fe C7 135.3(2) . .
C2 Fe C7B 112.0(2) . .
C8B Fe C7B 68.0(3) . .
C3 Fe C7B 134.7(3) . .
C1 Fe C7B 117.7(2) . .
C6B Fe C7B 39.9(2) . .
C9 Fe C5 115.7(3) . .
C2 Fe C5 69.13(8) . .
C8B Fe C5 132.0(3) . .
C3 Fe C5 68.64(9) . .
C1 Fe C5 41.03(7) . .
C6B Fe C5 118.5(3) . .
C7 Fe C5 173.7(3) . .
C7B Fe C5 148.1(4) . .
C2 Fe C9B 111.8(2) . .
C8B Fe C9B 42.1(3) . .
C3 Fe C9B 105.8(2) . .
C1 Fe C9B 144.9(3) . .
C6B Fe C9B 66.8(2) . .
C7B Fe C9B 40.5(2) . .
C5 Fe C9B 171.1(4) . .
C9 Fe C4 108.5(2) . .
C2 Fe C4 68.77(8) . .
C8B Fe C4 105.9(2) . .
C3 Fe C4 40.37(9) . .
C1 Fe C4 68.90(7) . .
C6B Fe C4 143.9(3) . .
C7 Fe C4 145.8(3) . .
C7B Fe C4 171.5(4) . .
C5 Fe C4 40.49(8) . .
C9B Fe C4 130.9(3) . .
C9 Fe C8 40.69(13) . .
C2 Fe C8 130.2(3) . .
C3 Fe C8 104.9(2) . .
C1 Fe C8 171.6(3) . .
C7 Fe C8 40.37(12) . .
C5 Fe C8 144.2(3) . .
C4 Fe C8 111.7(2) . .
C1 P C27 103.83(8) . .
C1 P C21 103.13(8) . .
C27 P C21 101.55(8) . .
C1 P Cu 108.20(6) . .
C27 P Cu 123.21(6) . .
C21 P Cu 114.76(6) . .
C5 C1 C2 106.70(16) . .
C5 C1 P 127.24(15) . .
C2 C1 P 125.72(13) . .
C5 C1 Fe 69.68(10) . .
C2 C1 Fe 68.50(10) . .
P C1 Fe 131.77(10) . .
C3 C2 C1 107.94(16) . .
C3 C2 C12 122.66(17) . .
C1 C2 C12 129.15(16) . .
C3 C2 Fe 69.60(11) . .
C1 C2 Fe 69.84(10) . .
C12 C2 Fe 121.59(12) . .
C4 C3 C2 107.83(18) . .
C4 C3 Fe 70.51(12) . .
C2 C3 Fe 68.87(11) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Fe C3 H3 126.1 . .
C3 C4 C5 108.89(17) . .
C3 C4 Fe 69.12(11) . .
C5 C4 Fe 69.57(11) . .
C3 C4 H4 125.6 . .
C5 C4 H4 125.6 . .
Fe C4 H4 127.3 . .
C4 C5 C1 108.63(18) . .
C4 C5 Fe 69.94(12) . .
C1 C5 Fe 69.30(11) . .
C4 C5 H5 125.7 . .
C1 C5 H5 125.7 . .
Fe C5 H5 126.7 . .
C10 C6 C7 110.9(6) . .
C10 C6 Fe 69.9(4) . .
C7 C6 Fe 69.3(4) . .
C10 C6 H6 124.6 . .
C7 C6 H6 124.6 . .
Fe C6 H6 127.9 . .
C8 C7 C6 110.5(6) . .
C8 C7 Fe 70.3(4) . .
C6 C7 Fe 70.3(4) . .
C8 C7 H7 124.7 . .
C6 C7 H7 124.7 . .
Fe C7 H7 126.2 . .
C7 C8 C9 100.7(7) . .
C7 C8 Fe 69.3(4) . .
C9 C8 Fe 68.0(5) . .
C7 C8 H8 129.7 . .
C9 C8 H8 129.7 . .
Fe C8 H8 124.8 . .
C8 C9 C10 117.2(8) . .
C8 C9 Fe 71.3(5) . .
C10 C9 Fe 71.3(5) . .
C8 C9 H9 121.4 . .
C10 C9 H9 121.4 . .
Fe C9 H9 127.9 . .
C6 C10 C9 100.4(7) . .
C6 C10 Fe 69.9(4) . .
C9 C10 Fe 68.0(5) . .
C6 C10 H10 129.8 . .
C9 C10 H10 129.8 . .
Fe C10 H10 124.2 . .
C7B C6B C10B 114.5(6) . .
C7B C6B Fe 70.1(3) . .
C10B C6B Fe 70.4(4) . .
C7B C6B H6B 122.7 . .
C10B C6B H6B 122.7 . .
Fe C6B H6B 128.6 . .
C6B C7B C9B 106.3(6) . .
C6B C7B Fe 69.9(3) . .
C9B C7B Fe 69.9(3) . .
C6B C7B H7B 126.8 . .
C9B C7B H7B 126.8 . .
Fe C7B H7B 125.0 . .
C7B C9B C8B 104.4(7) . .
C7B C9B Fe 69.6(3) . .
C8B C9B Fe 68.3(4) . .
C7B C9B H9B 127.8 . .
C8B C9B H9B 127.8 . .
Fe C9B H9B 125.9 . .
C10B C8B C9B 114.6(7) . .
C10B C8B Fe 71.9(4) . .
C9B C8B Fe 69.7(3) . .
C10B C8B H8B 122.7 . .
C9B C8B H8B 122.7 . .
Fe C8B H8B 127.5 . .
C8B C10B C6B 99.8(7) . .
C8B C10B Fe 68.5(4) . .
C6B C10B Fe 68.2(4) . .
C8B C10B H10B 130.1 . .
C6B C10B H10B 130.1 . .
Fe C10B H10B 124.9 . .
C12 O11 C15 105.28(14) . .
N13 C12 O11 117.36(17) . .
N13 C12 C2 129.76(17) . .
O11 C12 C2 112.87(15) . .
C12 N13 C14 105.89(15) . .
C12 N13 Cu 124.88(13) . .
C14 N13 Cu 128.71(11) . .
N13 C14 C16 112.83(15) . .
N13 C14 C17 107.77(17) . .
C16 C14 C17 111.48(17) . .
N13 C14 C15 101.57(15) . .
C16 C14 C15 112.00(18) . .
C17 C14 C15 110.73(17) . .
O11 C15 C14 103.54(16) . .
O11 C15 H15A 111.1 . .
C14 C15 H15A 111.1 . .
O11 C15 H15B 111.1 . .
C14 C15 H15B 111.1 . .
H15A C15 H15B 109.0 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C21 C26 118.89(17) . .
C22 C21 P 123.10(14) . .
C26 C21 P 117.80(14) . .
C23 C22 C21 120.05(18) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.51(18) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.85(18) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C26 119.90(19) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 120.77(18) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C28 C27 C32 118.68(18) . .
C28 C27 P 119.40(14) . .
C32 C27 P 121.91(15) . .
C29 C28 C27 120.79(19) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C30 C29 C28 119.9(2) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0(2) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 120.1(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C27 120.49(19) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C33 P2 C34 154.4(9) . .
C33 P2 F5 109.0(6) . .
C34 P2 F5 95.0(7) . .
C33 P2 F4 140.6(6) . .
C34 P2 F4 26.8(8) . .
F5 P2 F4 89.8(3) . .
C33 P2 F6 120.0(6) . .
C34 P2 F6 65.5(8) . .
F5 P2 F6 93.1(3) . .
F4 P2 F6 92.0(3) . .
C33 P2 F3 66.7(6) . .
C34 P2 F3 88.9(8) . .
F5 P2 F3 175.3(4) . .
F4 P2 F3 92.5(4) . .
F6 P2 F3 90.8(3) . .
C33 P2 F1 40.0(6) . .
C34 P2 F1 153.0(8) . .
F5 P2 F1 89.7(3) . .
F4 P2 F1 179.4(4) . .
F6 P2 F1 87.7(2) . .
F3 P2 F1 88.0(4) . .
C33 P2 F2 59.2(6) . .
C34 P2 F2 114.7(8) . .
F5 P2 F2 88.0(3) . .
F4 P2 F2 88.3(3) . .
F6 P2 F2 178.8(3) . .
F3 P2 F2 88.0(3) . .
F1 P2 F2 92.1(3) . .
C33 P2 Cl1 144.9(5) . .
C34 P2 Cl1 60.7(7) . .
F5 P2 Cl1 38.7(2) . .
F4 P2 Cl1 67.7(3) . .
F6 P2 Cl1 63.80(17) . .
F3 P2 Cl1 145.9(3) . .
F1 P2 Cl1 111.7(2) . .
F2 P2 Cl1 117.3(2) . .
C33 P2 Cl2 52.1(6) . .
C34 P2 Cl2 132.5(8) . .
F5 P2 Cl2 72.6(2) . .
F4 P2 Cl2 106.0(2) . .
F6 P2 Cl2 156.68(18) . .
F3 P2 Cl2 102.9(3) . .
F1 P2 Cl2 74.3(2) . .
F2 P2 Cl2 23.8(3) . .
Cl1 P2 Cl2 108.99(9) . .
C33 F1 P2 24.8(4) . .
Cl2 F2 C33 98.0(6) . .
Cl2 F2 P2 111.1(5) . .
C33 F2 P2 27.5(3) . .
C34 F6 P2 29.1(4) . .
C34 F6 Cl1 63.0(4) . .
P2 F6 Cl1 71.20(17) . .
C34 F4 P2 21.4(6) . .
C34 F4 Cl1 62.3(7) . .
P2 F4 Cl1 68.5(2) . .
C33 F3 P2 28.2(3) . .
C33 F3 C34 54.2(4) . .
P2 F3 C34 26.2(3) . .
Cl1 F5 P2 93.4(3) . .
Cl1 F5 C34 71.0(4) . .
P2 F5 C34 25.1(3) . .
P2 C33 F1 115.2(8) . .
P2 C33 F2 93.3(8) . .
F1 C33 F2 132.5(7) . .
P2 C33 F3 85.1(7) . .
F1 C33 F3 116.4(7) . .
F2 C33 F3 102.4(6) . .
P2 C33 C34 13.0(4) . .
F1 C33 C34 124.1(7) . .
F2 C33 C34 91.7(7) . .
F3 C33 C34 72.8(6) . .
P2 C33 Cl2 108.4(7) . .
F1 C33 Cl2 101.7(5) . .
F2 C33 Cl2 31.0(3) . .
F3 C33 Cl2 129.3(5) . .
C34 C33 Cl2 112.6(6) . .
P2 C34 F4 131.9(13) . .
P2 C34 F6 85.4(9) . .
F4 C34 F6 141.9(10) . .
P2 C34 C33 12.6(4) . .
F4 C34 C33 128.6(10) . .
F6 C34 C33 89.5(7) . .
P2 C34 F3 64.9(7) . .
F4 C34 F3 111.9(9) . .
F6 C34 F3 89.3(6) . .
C33 C34 F3 52.9(5) . .
P2 C34 F5 59.9(6) . .
F4 C34 F5 102.7(8) . .
F6 C34 F5 88.7(5) . .
C33 C34 F5 71.8(5) . .
F3 C34 F5 124.7(7) . .
P2 C34 Cl1 98.2(8) . .
F4 C34 Cl1 90.7(8) . .
F6 C34 Cl1 73.4(4) . .
C33 C34 Cl1 110.8(6) . .
F3 C34 Cl1 157.1(7) . .
F5 C34 Cl1 42.2(3) . .
F5 Cl1 C34 66.7(3) . .
F5 Cl1 F6 84.2(2) . .
C34 Cl1 F6 43.6(3) . .
F5 Cl1 F4 77.2(3) . .
C34 Cl1 F4 26.9(3) . .
F6 Cl1 F4 67.02(18) . .
F5 Cl1 P2 47.89(18) . .
C34 Cl1 P2 21.1(3) . .
F6 Cl1 P2 45.00(12) . .
F4 Cl1 P2 43.87(16) . .
F2 Cl2 C33 51.0(4) . .
F2 Cl2 P2 45.0(3) . .
C33 Cl2 P2 19.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N13 2.1042(15) 2
Cu N13 2.1043(15) .
Cu P 2.2571(5) 2
Cu P 2.2572(5) .
Fe C9 2.014(9) .
Fe C2 2.0264(18) .
Fe C8B 2.032(6) .
Fe C3 2.036(2) .
Fe C1 2.0445(17) .
Fe C6B 2.045(6) .
Fe C7 2.045(7) .
Fe C7B 2.047(6) .
Fe C5 2.050(2) .
Fe C9B 2.051(6) .
Fe C4 2.055(2) .
Fe C8 2.059(8) .
P C1 1.8074(18) .
P C27 1.827(2) .
P C21 1.8321(18) .
C1 C5 1.435(2) .
C1 C2 1.448(3) .
C2 C3 1.440(2) .
C2 C12 1.456(3) .
C3 C4 1.412(3) .
C3 H3 0.9500 .
C4 C5 1.420(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.416(4) .
C6 C7 1.417(4) .
C6 H6 0.9500 .
C7 C8 1.416(4) .
C7 H7 0.9500 .
C8 C9 1.417(4) .
C8 H8 0.9500 .
C9 C10 1.417(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C6B C7B 1.398(8) .
C6B C10B 1.458(10) .
C6B H6B 0.9500 .
C7B C9B 1.420(9) .
C7B H7B 0.9500 .
C9B C8B 1.465(9) .
C9B H9B 0.9500 .
C8B C10B 1.391(8) .
C8B H8B 0.9500 .
C10B H10B 0.9500 .
O11 C12 1.360(2) .
O11 C15 1.455(3) .
C12 N13 1.286(2) .
N13 C14 1.511(2) .
C14 C16 1.515(3) .
C14 C17 1.524(3) .
C14 C15 1.530(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C21 C22 1.395(3) .
C21 C26 1.397(3) .
C22 C23 1.393(3) .
C22 H22 0.9500 .
C23 C24 1.384(3) .
C23 H23 0.9500 .
C24 C25 1.387(3) .
C24 H24 0.9500 .
C25 C26 1.388(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.392(3) .
C27 C32 1.398(3) .
C28 C29 1.390(3) .
C28 H28 0.9500 .
C29 C30 1.384(3) .
C29 H29 0.9500 .
C30 C31 1.386(3) .
C30 H30 0.9500 .
C31 C32 1.388(3) .
C31 H31 0.9500 .
C32 H32 0.9500 .
P2 C33 0.738(7) .
P2 C34 0.759(9) .
P2 F5 1.547(4) .
P2 F4 1.551(5) .
P2 F6 1.555(4) .
P2 F3 1.556(5) .
P2 F1 1.591(4) .
P2 F2 1.596(5) .
P2 Cl1 2.082(2) .
P2 Cl2 2.104(2) .
F1 C33 1.130(8) .
F2 Cl2 0.912(7) .
F2 C33 1.373(8) .
F6 C34 1.420(10) .
F6 Cl1 1.973(4) .
F4 C34 0.938(10) .
F4 Cl1 2.071(7) .
F3 C33 1.435(8) .
F3 C34 1.718(11) .
F5 Cl1 1.304(6) .
F5 C34 1.781(10) .
C33 C34 1.459(11) .
C33 Cl2 1.751(7) .
C34 Cl1 1.834(9) .
