#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301706.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_4301706
loop_
_publ_author_name
'Pierre Braunstein'
'Denis Bubrin'
'Biprajit Sarkar'
_publ_contact_author_address
;
Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241322
_publ_contact_author_name
;
Pierre Braunstein
;
_publ_contact_author_phone       0390241308
_publ_section_title
;
Synthesis of Bis(phosphinoferrocenyl) Copper Complexes from Zwitterionic
Quinonoid Ligands and Their Structural and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2534
_journal_page_last               2540
_journal_paper_doi               10.1021/ic802042w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H57 Cu Fe N2 O2 P2'
_chemical_formula_sum            'C36 H57 Cu Fe N2 O2 P2'
_chemical_formula_weight         731.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.505(2)
_cell_angle_beta                 105.466(2)
_cell_angle_gamma                97.362(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5638(4)
_cell_length_b                   16.3723(7)
_cell_length_c                   20.7837(5)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.540
_cell_measurement_theta_min      0.998
_cell_volume                     3748.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20834
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14654
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                8449
_reflns_number_total             14654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802042w_si_004.cif
_cod_data_source_block           global
_cod_database_code               4301706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.49296(5) -0.27988(3) 0.80349(2) 0.03614(16) Uani 1 1 d . . .
Fe1A Fe 0.77666(6) -0.30423(4) 0.96600(3) 0.0429(2) Uani 1 1 d . A .
P1A P 0.68408(11) -0.22135(9) 0.81300(5) 0.0432(3) Uani 1 1 d . . .
P2A P 0.46563(11) -0.33673(8) 0.89694(5) 0.0374(3) Uani 1 1 d . A .
N1A N 0.3406(3) -0.2501(2) 0.73920(15) 0.0319(9) Uani 1 1 d . . .
N2A N 0.0068(3) -0.3830(2) 0.55703(15) 0.0364(9) Uani 1 1 d . . .
H1NA H -0.0136 -0.4227 0.5259 0.044 Uiso 1 1 calc R . .
O1A O 0.4574(3) -0.37598(18) 0.72659(13) 0.0402(8) Uani 1 1 d . . .
O2A O 0.1509(3) -0.48750(19) 0.53407(13) 0.0443(8) Uani 1 1 d . . .
C1A C 0.3570(4) -0.3756(3) 0.68270(19) 0.0318(11) Uani 1 1 d . . .
C2A C 0.3098(4) -0.4342(3) 0.62876(19) 0.0329(11) Uani 1 1 d . . .
H2A H 0.3562 -0.4747 0.6224 0.040 Uiso 1 1 calc R . .
C2A1 C 0.319(2) -0.354(2) 0.9876(11) 0.064(7) Uani 0.50 1 d P A 2
H2A1 H 0.3897 -0.3696 1.0177 0.096 Uiso 0.50 1 calc PR A 2
H2A2 H 0.2676 -0.4023 0.9635 0.096 Uiso 0.50 1 calc PR A 2
H2A3 H 0.2758 -0.3251 1.0127 0.096 Uiso 0.50 1 calc PR A 2
C2A2 C 0.2428(10) -0.2770(7) 0.8954(5) 0.068(3) Uani 0.50 1 d P A 2
H2A4 H 0.2597 -0.2397 0.8635 0.102 Uiso 0.50 1 calc PR A 2
H2A5 H 0.2001 -0.2514 0.9226 0.102 Uiso 0.50 1 calc PR A 2
H2A6 H 0.1937 -0.3267 0.8720 0.102 Uiso 0.50 1 calc PR A 2
C3A C 0.1958(4) -0.4356(3) 0.58345(19) 0.0335(11) Uani 1 1 d . . .
C4A C 0.1204(4) -0.3715(3) 0.59573(18) 0.0299(10) Uani 1 1 d . . .
C5A C 0.1678(4) -0.3083(3) 0.64526(18) 0.0327(11) Uani 1 1 d . . .
H5A H 0.1225 -0.2663 0.6496 0.039 Uiso 1 1 calc R . .
C6A C 0.2852(4) -0.3063(2) 0.68993(17) 0.0266(10) Uani 1 1 d . . .
C7A C 0.2779(4) -0.1791(3) 0.7471(2) 0.0416(12) Uani 1 1 d . . .
H7A1 H 0.3177 -0.1495 0.7904 0.050 Uiso 1 1 calc R . .
H7A2 H 0.1952 -0.1995 0.7467 0.050 Uiso 1 1 calc R . .
C8A C 0.2755(5) -0.1194(3) 0.6930(2) 0.0471(13) Uani 1 1 d . . .
H8A1 H 0.2678 -0.1505 0.6509 0.057 Uiso 1 1 calc R . .
H8A2 H 0.3520 -0.0826 0.7043 0.057 Uiso 1 1 calc R . .
C9A C 0.1710(7) -0.0668(4) 0.6835(2) 0.085(2) Uani 1 1 d . . .
H9A1 H 0.0956 -0.1033 0.6788 0.102 Uiso 1 1 calc R . .
H9A2 H 0.1853 -0.0297 0.7234 0.102 Uiso 1 1 calc R . .
C10A C 0.1575(6) -0.0184(4) 0.6255(3) 0.095(2) Uani 1 1 d . . .
H10A H 0.0899 0.0112 0.6217 0.143 Uiso 1 1 calc R . .
H10B H 0.1438 -0.0547 0.5858 0.143 Uiso 1 1 calc R . .
H10C H 0.2301 0.0200 0.6309 0.143 Uiso 1 1 calc R . .
C11A C -0.0847(4) -0.3332(3) 0.5638(2) 0.0366(11) Uani 1 1 d . . .
H11A H -0.0704 -0.3158 0.6108 0.044 Uiso 1 1 calc R . .
H11B H -0.1636 -0.3672 0.5491 0.044 Uiso 1 1 calc R . .
C12A C -0.0877(4) -0.2576(3) 0.5246(2) 0.0439(12) Uani 1 1 d . . .
H12A H -0.0059 -0.2285 0.5336 0.053 Uiso 1 1 calc R . .
H12B H -0.1157 -0.2752 0.4772 0.053 Uiso 1 1 calc R . .
C13A C -0.1682(5) -0.1987(3) 0.5407(2) 0.0521(14) Uani 1 1 d . . .
H13A H -0.1334 -0.1746 0.5863 0.063 Uiso 1 1 calc R . .
H13B H -0.2470 -0.2295 0.5381 0.063 Uiso 1 1 calc R . .
C14A C -0.1854(6) -0.1292(4) 0.4938(3) 0.089(2) Uani 1 1 d . . .
H14A H -0.2383 -0.0945 0.5060 0.133 Uiso 1 1 calc R . .
H14B H -0.2204 -0.1524 0.4485 0.133 Uiso 1 1 calc R . .
H14C H -0.1082 -0.0969 0.4974 0.133 Uiso 1 1 calc R . .
C15A C 0.7409(5) -0.2523(4) 0.7403(2) 0.077(2) Uani 1 1 d . . .
H15A H 0.7461 -0.3115 0.7429 0.092 Uiso 1 1 calc R . .
C16A C 0.6585(6) -0.2457(4) 0.6741(2) 0.097(3) Uani 1 1 d . . .
H16A H 0.6589 -0.1885 0.6656 0.146 Uiso 1 1 calc R . .
H16B H 0.5778 -0.2700 0.6730 0.146 Uiso 1 1 calc R . .
H16C H 0.6848 -0.2742 0.6404 0.146 Uiso 1 1 calc R . .
C17A C 0.8725(5) -0.2105(5) 0.7484(3) 0.110(3) Uani 1 1 d . . .
H17A H 0.9026 -0.2332 0.7138 0.164 Uiso 1 1 calc R . .
H17B H 0.9229 -0.2202 0.7914 0.164 Uiso 1 1 calc R . .
H17C H 0.8735 -0.1521 0.7451 0.164 Uiso 1 1 calc R . .
C18A C 0.7248(5) -0.1092(3) 0.8321(2) 0.0534(14) Uani 1 1 d . . .
H18A H 0.8128 -0.0948 0.8406 0.064 Uiso 1 1 calc R . .
C19A C 0.6617(6) -0.0638(4) 0.7730(3) 0.097(2) Uani 1 1 d . . .
H19A H 0.6727 -0.0057 0.7863 0.145 Uiso 1 1 calc R . .
H19B H 0.5766 -0.0847 0.7593 0.145 Uiso 1 1 calc R . .
H19C H 0.6960 -0.0722 0.7364 0.145 Uiso 1 1 calc R . .
C20A C 0.6887(5) -0.0822(3) 0.8947(2) 0.0613(15) Uani 1 1 d . . .
H20A H 0.7084 -0.0233 0.9035 0.092 Uiso 1 1 calc R . .
H20B H 0.7320 -0.1083 0.9323 0.092 Uiso 1 1 calc R . .
H20C H 0.6031 -0.0980 0.8875 0.092 Uiso 1 1 calc R . .
C21A C 0.4223(4) -0.4510(3) 0.8865(2) 0.0475(13) Uani 1 1 d . . .
H21A H 0.4266 -0.4710 0.9307 0.057 Uiso 1 1 calc R . .
C22A C 0.2923(5) -0.4745(3) 0.8422(3) 0.0692(17) Uani 1 1 d . . .
H22A H 0.2381 -0.4488 0.8617 0.104 Uiso 1 1 calc R . .
H22B H 0.2704 -0.5334 0.8387 0.104 Uiso 1 1 calc R . .
H22C H 0.2866 -0.4560 0.7984 0.104 Uiso 1 1 calc R . .
C23A C 0.5075(5) -0.4925(3) 0.8567(3) 0.0614(15) Uani 1 1 d . . .
H23A H 0.5888 -0.4785 0.8851 0.092 Uiso 1 1 calc R . .
H23B H 0.5037 -0.4741 0.8130 0.092 Uiso 1 1 calc R . .
H23C H 0.4843 -0.5513 0.8530 0.092 Uiso 1 1 calc R . .
C24A C 0.3575(6) -0.2971(4) 0.9382(3) 0.0747(19) Uani 1 1 d . . .
H24A H 0.2772 -0.3189 0.9086 0.090 Uiso 1 1 calc R A 1
C25A C 0.359(3) -0.335(3) 1.0092(12) 0.071(7) Uani 0.50 1 d P A 1
H25A H 0.3558 -0.3938 1.0042 0.106 Uiso 0.50 1 calc PR A 1
H25B H 0.2897 -0.3222 1.0228 0.106 Uiso 0.50 1 calc PR A 1
H25C H 0.4318 -0.3113 1.0425 0.106 Uiso 0.50 1 calc PR A 1
C26A C 0.3575(12) -0.2174(7) 0.9443(6) 0.073(4) Uani 0.50 1 d P A 1
H26A H 0.3548 -0.1952 0.9020 0.110 Uiso 0.50 1 calc PR A 1
H26B H 0.4299 -0.1921 0.9772 0.110 Uiso 0.50 1 calc PR A 1
H26C H 0.2878 -0.2063 0.9581 0.110 Uiso 0.50 1 calc PR A 1
C27A C 0.7954(4) -0.2636(3) 0.8764(2) 0.0395(12) Uani 1 1 d . . .
C28A C 0.8928(4) -0.2242(3) 0.9310(2) 0.0476(13) Uani 1 1 d . . .
H28A H 0.9126 -0.1675 0.9421 0.057 Uiso 1 1 calc R . .
C29A C 0.9545(4) -0.2857(4) 0.9655(3) 0.0639(17) Uani 1 1 d . . .
H29A H 1.0212 -0.2764 1.0031 0.077 Uiso 1 1 calc R . .
C30A C 0.8971(5) -0.3633(4) 0.9329(3) 0.0703(17) Uani 1 1 d . . .
H30A H 0.9198 -0.4142 0.9448 0.084 Uiso 1 1 calc R . .
C31A C 0.7987(5) -0.3501(3) 0.8789(2) 0.0533(14) Uani 1 1 d . . .
H31A H 0.7449 -0.3913 0.8497 0.064 Uiso 1 1 calc R . .
C32A C 0.5990(4) -0.3239(3) 0.9682(2) 0.0405(12) Uani 1 1 d . . .
C33A C 0.6634(5) -0.3835(3) 1.0040(2) 0.0587(15) Uani 1 1 d . A .
H33A H 0.6446 -0.4405 0.9949 0.070 Uiso 1 1 calc R . .
C34A C 0.7622(5) -0.3408(5) 1.0565(2) 0.0750(19) Uani 1 1 d . . .
H34A H 0.8196 -0.3651 1.0870 0.090 Uiso 1 1 calc R A .
C35A C 0.7573(5) -0.2562(4) 1.0540(2) 0.0639(16) Uani 1 1 d . A .
H35A H 0.8102 -0.2145 1.0830 0.077 Uiso 1 1 calc R . .
C36A C 0.6595(4) -0.2448(3) 1.00045(19) 0.0434(12) Uani 1 1 d . A .
H36A H 0.6372 -0.1941 0.9877 0.052 Uiso 1 1 calc R . .
Cu1B Cu 0.19604(5) -0.25503(3) 0.30387(2) 0.03099(15) Uani 1 1 d . . .
Fe1B Fe 0.43297(5) -0.40467(4) 0.38648(3) 0.02950(16) Uani 1 1 d . . .
P1B P 0.15580(10) -0.39291(7) 0.27843(5) 0.0327(3) Uani 1 1 d . . .
P2B P 0.35127(10) -0.21464(7) 0.39682(5) 0.0313(3) Uani 1 1 d . . .
N1B N 0.0668(3) -0.1830(2) 0.26875(15) 0.0317(9) Uani 1 1 d . . .
N2B N -0.0601(4) -0.0081(2) 0.08915(17) 0.0480(11) Uani 1 1 d . . .
H1NB H -0.0481 0.0044 0.0515 0.058 Uiso 1 1 calc R . .
O1B O 0.2507(3) -0.20791(18) 0.22081(13) 0.0357(7) Uani 1 1 d . . .
O2B O 0.0872(3) -0.07278(19) 0.02989(13) 0.0439(8) Uani 1 1 d . . .
C1B C 0.1741(4) -0.1671(3) 0.18679(19) 0.0315(10) Uani 1 1 d . . .
C1B1 C -0.4714(17) -0.0680(12) 0.0622(9) 0.128(6) Uiso 0.50 1 d P B 2
C2B C 0.1740(4) -0.1427(3) 0.12311(19) 0.0340(11) Uani 1 1 d . . .
H2B H 0.2314 -0.1598 0.1035 0.041 Uiso 1 1 calc R . .
C3B C 0.0922(4) -0.0940(3) 0.08749(19) 0.0344(11) Uani 1 1 d . . .
C4B C 0.0050(4) -0.0625(3) 0.12268(19) 0.0334(11) Uani 1 1 d . . .
C5B C -0.0036(4) -0.0901(3) 0.18254(19) 0.0373(11) Uani 1 1 d . . .
H5B H -0.0604 -0.0724 0.2022 0.045 Uiso 1 1 calc R . .
C6B C 0.0741(4) -0.1458(3) 0.21516(18) 0.0299(10) Uani 1 1 d . . .
C7B C -0.0370(4) -0.1749(3) 0.2953(2) 0.0436(12) Uani 1 1 d . . .
H7B1 H -0.0494 -0.1174 0.2971 0.052 Uiso 1 1 calc R . .
H7B2 H -0.0205 -0.1923 0.3404 0.052 Uiso 1 1 calc R . .
C8B C -0.1549(4) -0.2292(3) 0.2496(2) 0.0517(14) Uani 1 1 d . . .
H8B1 H -0.1552 -0.2253 0.2031 0.062 Uiso 1 1 calc R . .
H8B2 H -0.1519 -0.2865 0.2592 0.062 Uiso 1 1 calc R . .
C9B C -0.2704(5) -0.2055(4) 0.2583(3) 0.0661(16) Uani 1 1 d . . .
H9B1 H -0.2751 -0.2156 0.3033 0.079 Uiso 1 1 calc R . .
H9B2 H -0.2701 -0.1468 0.2535 0.079 Uiso 1 1 calc R . .
C10B C -0.3787(5) -0.2517(4) 0.2094(2) 0.083(2) Uani 1 1 d . . .
H10D H -0.4505 -0.2342 0.2170 0.125 Uiso 1 1 calc R . .
H10E H -0.3806 -0.3098 0.2147 0.125 Uiso 1 1 calc R . .
H10F H -0.3754 -0.2412 0.1648 0.125 Uiso 1 1 calc R . .
C11B C -0.1498(6) 0.0315(4) 0.1118(3) 0.082(2) Uani 1 1 d U D .
H11C H -0.1606 0.0828 0.0908 0.098 Uiso 1 1 calc R . .
H11D H -0.1224 0.0441 0.1599 0.098 Uiso 1 1 calc R . .
C12B C -0.2781(7) -0.0310(6) 0.0917(4) 0.140(4) Uani 1 1 d U . .
H12C H -0.3094 -0.0340 0.0433 0.168 Uiso 1 1 calc R C 1
H12D H -0.2596 -0.0855 0.1032 0.168 Uiso 1 1 calc R C 1
C13B C -0.3717(11) -0.0160(7) 0.1182(5) 0.178(4) Uani 1 1 d U D 1
H13C H -0.3952 0.0364 0.1035 0.213 Uiso 1 1 calc R D 1
H13D H -0.3389 -0.0084 0.1665 0.213 Uiso 1 1 calc R D 1
C14B C -0.4888(12) -0.0791(8) 0.1030(7) 0.080(4) Uiso 0.50 1 d P D 1
H14D H -0.5396 -0.0725 0.0594 0.121 Uiso 0.50 1 calc PR D 1
H14E H -0.5312 -0.0700 0.1360 0.121 Uiso 0.50 1 calc PR D 1
H14F H -0.4682 -0.1341 0.1043 0.121 Uiso 0.50 1 calc PR D 1
C15B C 0.1670(4) -0.4298(3) 0.19468(19) 0.0424(12) Uani 1 1 d . . .
H15B H 0.1609 -0.4902 0.1925 0.051 Uiso 1 1 calc R . .
C16B C 0.2859(4) -0.3952(3) 0.1819(2) 0.0490(13) Uani 1 1 d . . .
H16D H 0.3519 -0.4110 0.2157 0.074 Uiso 1 1 calc R . .
H16E H 0.2932 -0.3361 0.1834 0.074 Uiso 1 1 calc R . .
H16F H 0.2881 -0.4167 0.1386 0.074 Uiso 1 1 calc R . .
C17B C 0.0606(5) -0.4068(3) 0.1403(2) 0.0576(15) Uani 1 1 d . . .
H17D H -0.0144 -0.4303 0.1481 0.086 Uiso 1 1 calc R . .
H17E H 0.0642 -0.4281 0.0972 0.086 Uiso 1 1 calc R . .
H17F H 0.0653 -0.3478 0.1415 0.086 Uiso 1 1 calc R . .
C18B C 0.0047(4) -0.4471(3) 0.2802(2) 0.0497(13) Uani 1 1 d . . .
H18B H -0.0557 -0.4295 0.2426 0.060 Uiso 1 1 calc R . .
C19B C -0.0069(5) -0.5406(3) 0.2703(3) 0.0684(17) Uani 1 1 d . . .
H19D H 0.0132 -0.5557 0.2298 0.103 Uiso 1 1 calc R . .
H19E H -0.0888 -0.5646 0.2670 0.103 Uiso 1 1 calc R . .
H19F H 0.0474 -0.5607 0.3077 0.103 Uiso 1 1 calc R . .
C20B C -0.0263(5) -0.4198(4) 0.3443(3) 0.0664(16) Uani 1 1 d . . .
H20D H -0.0180 -0.3606 0.3493 0.100 Uiso 1 1 calc R . .
H20E H 0.0280 -0.4390 0.3823 0.100 Uiso 1 1 calc R . .
H20F H -0.1082 -0.4428 0.3417 0.100 Uiso 1 1 calc R . .
C21B C 0.3275(4) -0.2236(3) 0.48149(19) 0.0409(12) Uani 1 1 d . . .
H21B H 0.3331 -0.2812 0.4913 0.049 Uiso 1 1 calc R . .
C22B C 0.2000(4) -0.2098(3) 0.4811(2) 0.0578(15) Uani 1 1 d . . .
H22D H 0.1424 -0.2444 0.4452 0.087 Uiso 1 1 calc R . .
H22E H 0.1915 -0.1529 0.4748 0.087 Uiso 1 1 calc R . .
H22F H 0.1855 -0.2235 0.5230 0.087 Uiso 1 1 calc R . .
C23B C 0.4218(4) -0.1709(3) 0.5389(2) 0.0588(15) Uani 1 1 d . . .
H23D H 0.5015 -0.1810 0.5383 0.088 Uiso 1 1 calc R . .
H23E H 0.4076 -0.1850 0.5807 0.088 Uiso 1 1 calc R . .
H23F H 0.4155 -0.1135 0.5336 0.088 Uiso 1 1 calc R . .
C24B C 0.4297(4) -0.1076(3) 0.3987(2) 0.0452(13) Uani 1 1 d . . .
H24B H 0.4936 -0.0954 0.4410 0.054 Uiso 1 1 calc R . .
C25B C 0.3406(5) -0.0469(3) 0.3957(3) 0.0612(15) Uani 1 1 d . . .
H25D H 0.3061 -0.0524 0.4328 0.092 Uiso 1 1 calc R . .
H25E H 0.2773 -0.0581 0.3545 0.092 Uiso 1 1 calc R . .
H25F H 0.3819 0.0083 0.3980 0.092 Uiso 1 1 calc R . .
C26B C 0.4882(4) -0.0999(3) 0.3412(2) 0.0504(13) Uani 1 1 d . . .
H26D H 0.5441 -0.1391 0.3442 0.076 Uiso 1 1 calc R . .
H26E H 0.5308 -0.0450 0.3440 0.076 Uiso 1 1 calc R . .
H26F H 0.4265 -0.1107 0.2993 0.076 Uiso 1 1 calc R . .
C27B C 0.2572(4) -0.4488(3) 0.33601(19) 0.0319(10) Uani 1 1 d . . .
C28B C 0.3356(4) -0.5060(3) 0.3258(2) 0.0380(11) Uani 1 1 d . . .
H28B H 0.3449 -0.5238 0.2846 0.046 Uiso 1 1 calc R . .
C29B C 0.3973(4) -0.5312(3) 0.3892(2) 0.0402(12) Uani 1 1 d . . .
H29B H 0.4539 -0.5678 0.3965 0.048 Uiso 1 1 calc R . .
C30B C 0.3569(4) -0.4907(3) 0.4386(2) 0.0396(12) Uani 1 1 d . . .
H30B H 0.3818 -0.4965 0.4843 0.048 Uiso 1 1 calc R . .
C31B C 0.2720(4) -0.4397(3) 0.4066(2) 0.0351(11) Uani 1 1 d . . .
H31B H 0.2324 -0.4059 0.4281 0.042 Uiso 1 1 calc R . .
C32B C 0.4690(4) -0.2785(3) 0.39933(18) 0.0300(10) Uani 1 1 d . . .
C33B C 0.4926(4) -0.3082(3) 0.33858(19) 0.0312(10) Uani 1 1 d . . .
H33B H 0.4552 -0.2948 0.2957 0.037 Uiso 1 1 calc R . .
C34B C 0.5815(4) -0.3608(3) 0.3548(2) 0.0345(11) Uani 1 1 d . . .
H34B H 0.6124 -0.3884 0.3245 0.041 Uiso 1 1 calc R . .
C35B C 0.6157(4) -0.3645(3) 0.4250(2) 0.0358(11) Uani 1 1 d . . .
H35B H 0.6738 -0.3944 0.4488 0.043 Uiso 1 1 calc R . .
C36B C 0.5471(4) -0.3153(3) 0.45271(19) 0.0342(11) Uani 1 1 d . . .
H36B H 0.5515 -0.3078 0.4980 0.041 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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'
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'
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
N1A Cu1A O1A 79.20(12) . . ?
N1A Cu1A P1A 125.84(11) . . ?
O1A Cu1A P1A 104.54(9) . . ?
N1A Cu1A P2A 115.35(10) . . ?
O1A Cu1A P2A 107.94(9) . . ?
P1A Cu1A P2A 114.38(5) . . ?
C31A Fe1A C36A 140.15(19) . . ?
C31A Fe1A C30A 40.87(19) . . ?
C36A Fe1A C30A 178.9(2) . . ?
C31A Fe1A C35A 178.8(2) . . ?
C36A Fe1A C35A 40.27(19) . . ?
C30A Fe1A C35A 138.7(2) . . ?
C31A Fe1A C34A 140.7(3) . . ?
C36A Fe1A C34A 67.8(2) . . ?
C30A Fe1A C34A 111.6(3) . . ?
C35A Fe1A C34A 40.0(2) . . ?
C31A Fe1A C29A 68.4(2) . . ?
C36A Fe1A C29A 138.8(2) . . ?
C30A Fe1A C29A 40.4(2) . . ?
C35A Fe1A C29A 110.6(2) . . ?
C34A Fe1A C29A 110.2(2) . . ?
C31A Fe1A C28A 68.2(2) . . ?
C36A Fe1A C28A 111.7(2) . . ?
C30A Fe1A C28A 68.0(2) . . ?
C35A Fe1A C28A 110.7(2) . . ?
C34A Fe1A C28A 137.4(2) . . ?
C29A Fe1A C28A 40.5(2) . . ?
C31A Fe1A C32A 112.27(19) . . ?
C36A Fe1A C32A 41.24(17) . . ?
C30A Fe1A C32A 139.6(2) . . ?
C35A Fe1A C32A 68.7(2) . . ?
C34A Fe1A C32A 68.7(2) . . ?
C29A Fe1A C32A 178.9(2) . . ?
C28A Fe1A C32A 140.4(2) . . ?
C31A Fe1A C33A 113.2(2) . . ?
C36A Fe1A C33A 68.0(2) . . ?
C30A Fe1A C33A 112.2(2) . . ?
C35A Fe1A C33A 67.9(2) . . ?
C34A Fe1A C33A 40.9(2) . . ?
C29A Fe1A C33A 138.6(2) . . ?
C28A Fe1A C33A 178.28(18) . . ?
C32A Fe1A C33A 40.40(18) . . ?
C31A Fe1A C27A 40.86(18) . . ?
C36A Fe1A C27A 111.79(19) . . ?
C30A Fe1A C27A 68.8(2) . . ?
C35A Fe1A C27A 138.4(2) . . ?
C34A Fe1A C27A 177.9(2) . . ?
C29A Fe1A C27A 68.7(2) . . ?
C28A Fe1A C27A 40.66(16) . . ?
C32A Fe1A C27A 112.41(17) . . ?
C33A Fe1A C27A 141.06(18) . . ?
C27A P1A C18A 103.9(2) . . ?
C27A P1A C15A 96.5(2) . . ?
C18A P1A C15A 108.6(3) . . ?
C27A P1A Cu1A 112.97(16) . . ?
C18A P1A Cu1A 119.18(18) . . ?
C15A P1A Cu1A 113.10(17) . . ?
C32A P2A C24A 99.0(3) . . ?
C32A P2A C21A 101.9(2) . . ?
C24A P2A C21A 105.3(3) . . ?
C32A P2A Cu1A 115.26(16) . . ?
C24A P2A Cu1A 118.84(18) . . ?
C21A P2A Cu1A 114.21(16) . . ?
C6A N1A C7A 116.9(3) . . ?
C6A N1A Cu1A 115.2(3) . . ?
C7A N1A Cu1A 127.3(2) . . ?
C4A N2A C11A 124.4(3) . . ?
C4A N2A H1NA 117.8 . . ?
C11A N2A H1NA 117.8 . . ?
C1A O1A Cu1A 112.6(3) . . ?
O1A C1A C2A 124.2(4) . . ?
O1A C1A C6A 117.7(3) . . ?
C2A C1A C6A 118.2(4) . . ?
C1A C2A C3A 123.2(4) . . ?
C1A C2A H2A 118.4 . . ?
C3A C2A H2A 118.4 . . ?
C24A C2A1 H2A1 109.5 . . ?
C24A C2A1 H2A2 109.5 . . ?
H2A1 C2A1 H2A2 109.5 . . ?
C24A C2A1 H2A3 109.5 . . ?
H2A1 C2A1 H2A3 109.5 . . ?
H2A2 C2A1 H2A3 109.5 . . ?
C24A C2A2 H2A4 109.5 . . ?
C24A C2A2 H2A5 109.5 . . ?
H2A4 C2A2 H2A5 109.5 . . ?
C24A C2A2 H2A6 109.5 . . ?
H2A4 C2A2 H2A6 109.5 . . ?
H2A5 C2A2 H2A6 109.5 . . ?
O2A C3A C2A 124.7(4) . . ?
O2A C3A C4A 117.6(4) . . ?
C2A C3A C4A 117.7(4) . . ?
N2A C4A C5A 124.4(4) . . ?
N2A C4A C3A 114.9(3) . . ?
C5A C4A C3A 120.7(4) . . ?
C4A C5A C6A 120.7(4) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
N1A C6A C5A 126.9(4) . . ?
N1A C6A C1A 114.2(3) . . ?
C5A C6A C1A 118.9(3) . . ?
N1A C7A C8A 113.8(4) . . ?
N1A C7A H7A1 108.8 . . ?
C8A C7A H7A1 108.8 . . ?
N1A C7A H7A2 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C7A C8A C9A 113.6(4) . . ?
C7A C8A H8A1 108.9 . . ?
C9A C8A H8A1 108.9 . . ?
C7A C8A H8A2 108.9 . . ?
C9A C8A H8A2 108.9 . . ?
H8A1 C8A H8A2 107.7 . . ?
C10A C9A C8A 113.6(5) . . ?
C10A C9A H9A1 108.8 . . ?
C8A C9A H9A1 108.8 . . ?
C10A C9A H9A2 108.8 . . ?
C8A C9A H9A2 108.8 . . ?
H9A1 C9A H9A2 107.7 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C11A C12A 114.1(4) . . ?
N2A C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C13A C12A C11A 113.9(4) . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12B 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C12A C13A C14A 113.4(4) . . ?
C12A C13A H13A 108.9 . . ?
C14A C13A H13A 108.9 . . ?
C12A C13A H13B 108.9 . . ?
C14A C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A C17A 113.5(5) . . ?
C16A C15A P1A 114.9(5) . . ?
C17A C15A P1A 111.6(4) . . ?
C16A C15A H15A 105.3 . . ?
C17A C15A H15A 105.3 . . ?
P1A C15A H15A 105.3 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C20A 109.5(5) . . ?
C19A C18A P1A 110.4(3) . . ?
C20A C18A P1A 110.2(3) . . ?
C19A C18A H18A 108.9 . . ?
C20A C18A H18A 108.9 . . ?
P1A C18A H18A 108.9 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C23A C21A C22A 109.7(4) . . ?
C23A C21A P2A 111.3(3) . . ?
C22A C21A P2A 110.6(3) . . ?
C23A C21A H21A 108.4 . . ?
C22A C21A H21A 108.4 . . ?
P2A C21A H21A 108.4 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C26A C24A C2A2 70.8(7) . . ?
C26A C24A C2A1 121.6(15) . . ?
C2A2 C24A C2A1 104.5(11) . . ?
C26A C24A C25A 109.5(16) . . ?
C2A2 C24A C25A 119.1(12) . . ?
C2A1 C24A C25A 21.3(16) . . ?
C26A C24A P2A 118.4(7) . . ?
C2A2 C24A P2A 118.2(6) . . ?
C2A1 C24A P2A 114.4(14) . . ?
C25A C24A P2A 113.7(14) . . ?
C26A C24A H24A 104.6 . . ?
C2A2 C24A H24A 33.9 . . ?
C2A1 C24A H24A 84.1 . . ?
C25A C24A H24A 104.6 . . ?
P2A C24A H24A 104.6 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C31A C27A C28A 106.2(4) . . ?
C31A C27A P1A 122.5(3) . . ?
C28A C27A P1A 131.3(4) . . ?
C31A C27A Fe1A 68.1(3) . . ?
C28A C27A Fe1A 69.3(3) . . ?
P1A C27A Fe1A 127.3(2) . . ?
C29A C28A C27A 108.8(5) . . ?
C29A C28A Fe1A 69.4(3) . . ?
C27A C28A Fe1A 70.0(3) . . ?
C29A C28A H28A 125.6 . . ?
C27A C28A H28A 125.6 . . ?
Fe1A C28A H28A 126.5 . . ?
C30A C29A C28A 108.0(4) . . ?
C30A C29A Fe1A 69.5(3) . . ?
C28A C29A Fe1A 70.0(3) . . ?
C30A C29A H29A 126.0 . . ?
C28A C29A H29A 126.0 . . ?
Fe1A C29A H29A 126.0 . . ?
C29A C30A C31A 107.9(5) . . ?
C29A C30A Fe1A 70.1(3) . . ?
C31A C30A Fe1A 69.0(3) . . ?
C29A C30A H30A 126.0 . . ?
C31A C30A H30A 126.0 . . ?
Fe1A C30A H30A 126.5 . . ?
C30A C31A C27A 109.0(4) . . ?
C30A C31A Fe1A 70.2(3) . . ?
C27A C31A Fe1A 71.1(3) . . ?
C30A C31A H31A 125.5 . . ?
C27A C31A H31A 125.5 . . ?
Fe1A C31A H31A 124.9 . . ?
C33A C32A C36A 106.1(4) . . ?
C33A C32A P2A 130.6(4) . . ?
C36A C32A P2A 123.2(3) . . ?
C33A C32A Fe1A 70.0(3) . . ?
C36A C32A Fe1A 68.3(3) . . ?
P2A C32A Fe1A 127.0(2) . . ?
C32A C33A C34A 108.3(5) . . ?
C32A C33A Fe1A 69.6(3) . . ?
C34A C33A Fe1A 69.0(3) . . ?
C32A C33A H33A 125.8 . . ?
C34A C33A H33A 125.8 . . ?
Fe1A C33A H33A 127.1 . . ?
C35A C34A C33A 108.0(5) . . ?
C35A C34A Fe1A 69.8(3) . . ?
C33A C34A Fe1A 70.1(3) . . ?
C35A C34A H34A 126.0 . . ?
C33A C34A H34A 126.0 . . ?
Fe1A C34A H34A 125.6 . . ?
C34A C35A C36A 108.5(5) . . ?
C34A C35A Fe1A 70.1(3) . . ?
C36A C35A Fe1A 69.3(3) . . ?
C34A C35A H35A 125.8 . . ?
C36A C35A H35A 125.8 . . ?
Fe1A C35A H35A 126.4 . . ?
C35A C36A C32A 109.1(5) . . ?
C35A C36A Fe1A 70.4(3) . . ?
C32A C36A Fe1A 70.5(3) . . ?
C35A C36A H36A 125.4 . . ?
C32A C36A H36A 125.4 . . ?
Fe1A C36A H36A 125.2 . . ?
N1B Cu1B O1B 78.99(12) . . ?
N1B Cu1B P1B 120.05(10) . . ?
O1B Cu1B P1B 104.09(8) . . ?
N1B Cu1B P2B 121.82(10) . . ?
O1B Cu1B P2B 107.29(8) . . ?
P1B Cu1B P2B 114.19(5) . . ?
C31B Fe1B C36B 114.74(17) . . ?
C31B Fe1B C27B 41.09(15) . . ?
C36B Fe1B C27B 146.26(18) . . ?
C31B Fe1B C33B 132.37(17) . . ?
C36B Fe1B C33B 68.57(16) . . ?
C27B Fe1B C33B 108.55(16) . . ?
C31B Fe1B C32B 107.76(18) . . ?
C36B Fe1B C32B 41.34(16) . . ?
C27B Fe1B C32B 113.69(17) . . ?
C33B Fe1B C32B 41.17(15) . . ?
C31B Fe1B C28B 68.29(18) . . ?
C36B Fe1B C28B 171.63(18) . . ?
C27B Fe1B C28B 40.92(16) . . ?
C33B Fe1B C28B 115.74(17) . . ?
C32B Fe1B C28B 146.51(17) . . ?
C31B Fe1B C34B 171.63(17) . . ?
C36B Fe1B C34B 67.99(17) . . ?
C27B Fe1B C34B 132.47(16) . . ?
C33B Fe1B C34B 40.12(16) . . ?
C32B Fe1B C34B 68.65(17) . . ?
C28B Fe1B C34B 110.21(18) . . ?
C31B Fe1B C35B 146.66(16) . . ?
C36B Fe1B C35B 40.19(16) . . ?
C27B Fe1B C35B 171.93(17) . . ?
C33B Fe1B C35B 67.66(17) . . ?
C32B Fe1B C35B 68.57(17) . . ?
C28B Fe1B C35B 133.32(18) . . ?
C34B Fe1B C35B 40.16(15) . . ?
C31B Fe1B C30B 40.56(16) . . ?
C36B Fe1B C30B 109.08(17) . . ?
C27B Fe1B C30B 68.68(16) . . ?
C33B Fe1B C30B 171.70(18) . . ?
C32B Fe1B C30B 131.91(17) . . ?
C28B Fe1B C30B 67.70(17) . . ?
C34B Fe1B C30B 147.31(18) . . ?
C35B Fe1B C30B 116.10(17) . . ?
C31B Fe1B C29B 68.09(18) . . ?
C36B Fe1B C29B 132.13(17) . . ?
C27B Fe1B C29B 68.86(17) . . ?
C33B Fe1B C29B 147.35(18) . . ?
C32B Fe1B C29B 171.04(17) . . ?
C28B Fe1B C29B 40.58(16) . . ?
C34B Fe1B C29B 116.54(19) . . ?
C35B Fe1B C29B 110.18(17) . . ?
C30B Fe1B C29B 39.94(17) . . ?
C27B P1B C15B 103.9(2) . . ?
C27B P1B C18B 101.4(2) . . ?
C15B P1B C18B 102.5(2) . . ?
C27B P1B Cu1B 112.86(14) . . ?
C15B P1B Cu1B 116.04(16) . . ?
C18B P1B Cu1B 118.06(17) . . ?
C32B P2B C24B 103.9(2) . . ?
C32B P2B C21B 101.9(2) . . ?
C24B P2B C21B 105.3(2) . . ?
C32B P2B Cu1B 109.05(13) . . ?
C24B P2B Cu1B 114.50(15) . . ?
C21B P2B Cu1B 120.32(14) . . ?
C6B N1B C7B 118.6(3) . . ?
C6B N1B Cu1B 115.9(3) . . ?
C7B N1B Cu1B 125.3(3) . . ?
C4B N2B C11B 124.8(4) . . ?
C4B N2B H1NB 117.6 . . ?
C11B N2B H1NB 117.6 . . ?
C1B O1B Cu1B 111.7(3) . . ?
O1B C1B C2B 124.0(4) . . ?
O1B C1B C6B 118.1(4) . . ?
C2B C1B C6B 117.8(4) . . ?
C3B C2B C1B 123.3(4) . . ?
C3B C2B H2B 118.4 . . ?
C1B C2B H2B 118.4 . . ?
O2B C3B C2B 125.2(4) . . ?
O2B C3B C4B 117.7(4) . . ?
C2B C3B C4B 117.1(4) . . ?
N2B C4B C5B 125.4(4) . . ?
N2B C4B C3B 113.8(4) . . ?
C5B C4B C3B 120.8(4) . . ?
C4B C5B C6B 120.5(4) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
N1B C6B C5B 126.2(4) . . ?
N1B C6B C1B 114.4(4) . . ?
C5B C6B C1B 119.4(4) . . ?
N1B C7B C8B 110.4(3) . . ?
N1B C7B H7B1 109.6 . . ?
C8B C7B H7B1 109.6 . . ?
N1B C7B H7B2 109.6 . . ?
C8B C7B H7B2 109.6 . . ?
H7B1 C7B H7B2 108.1 . . ?
C9B C8B C7B 114.5(4) . . ?
C9B C8B H8B1 108.6 . . ?
C7B C8B H8B1 108.6 . . ?
C9B C8B H8B2 108.6 . . ?
C7B C8B H8B2 108.6 . . ?
H8B1 C8B H8B2 107.6 . . ?
C10B C9B C8B 112.6(5) . . ?
C10B C9B H9B1 109.1 . . ?
C8B C9B H9B1 109.1 . . ?
C10B C9B H9B2 109.1 . . ?
C8B C9B H9B2 109.1 . . ?
H9B1 C9B H9B2 107.8 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B C12B 108.9(5) . . ?
N2B C11B H11C 109.9 . . ?
C12B C11B H11C 109.9 . . ?
N2B C11B H11D 109.9 . . ?
C12B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C13B C12B C11B 120.8(8) . . ?
C13B C12B H12C 107.1 . . ?
C11B C12B H12C 107.1 . . ?
C13B C12B H12D 107.1 . . ?
C11B C12B H12D 107.1 . . ?
H12C C12B H12D 106.8 . . ?
C12B C13B C14B 120.2(10) . . ?
C12B C13B H13C 107.3 . . ?
C14B C13B H13C 107.3 . . ?
C12B C13B H13D 107.3 . . ?
C14B C13B H13D 107.3 . . ?
H13C C13B H13D 106.9 . . ?
C16B C15B C17B 110.1(4) . . ?
C16B C15B P1B 112.5(3) . . ?
C17B C15B P1B 109.4(3) . . ?
C16B C15B H15B 108.2 . . ?
C17B C15B H15B 108.2 . . ?
P1B C15B H15B 108.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19B C18B C20B 111.5(4) . . ?
C19B C18B P1B 113.4(4) . . ?
C20B C18B P1B 110.8(3) . . ?
C19B C18B H18B 106.9 . . ?
C20B C18B H18B 106.9 . . ?
P1B C18B H18B 106.9 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C23B 111.0(4) . . ?
C22B C21B P2B 111.0(3) . . ?
C23B C21B P2B 115.9(3) . . ?
C22B C21B H21B 106.1 . . ?
C23B C21B H21B 106.1 . . ?
P2B C21B H21B 106.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C26B 111.1(4) . . ?
C25B C24B P2B 109.7(3) . . ?
C26B C24B P2B 110.6(3) . . ?
C25B C24B H24B 108.4 . . ?
C26B C24B H24B 108.4 . . ?
P2B C24B H24B 108.4 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C31B C27B C28B 106.4(4) . . ?
C31B C27B P1B 121.6(3) . . ?
C28B C27B P1B 132.0(3) . . ?
C31B C27B Fe1B 69.1(2) . . ?
C28B C27B Fe1B 69.7(2) . . ?
P1B C27B Fe1B 125.3(2) . . ?
C29B C28B C27B 108.9(4) . . ?
C29B C28B Fe1B 70.5(2) . . ?
C27B C28B Fe1B 69.4(2) . . ?
C29B C28B H28B 125.6 . . ?
C27B C28B H28B 125.6 . . ?
Fe1B C28B H28B 126.2 . . ?
C30B C29B C28B 107.6(4) . . ?
C30B C29B Fe1B 69.9(3) . . ?
C28B C29B Fe1B 69.0(2) . . ?
C30B C29B H29B 126.2 . . ?
C28B C29B H29B 126.2 . . ?
Fe1B C29B H29B 126.5 . . ?
C29B C30B C31B 108.4(4) . . ?
C29B C30B Fe1B 70.2(2) . . ?
C31B C30B Fe1B 68.6(2) . . ?
C29B C30B H30B 125.8 . . ?
C31B C30B H30B 125.8 . . ?
Fe1B C30B H30B 127.0 . . ?
C30B C31B C27B 108.7(4) . . ?
C30B C31B Fe1B 70.8(2) . . ?
C27B C31B Fe1B 69.8(2) . . ?
C30B C31B H31B 125.7 . . ?
C27B C31B H31B 125.7 . . ?
Fe1B C31B H31B 125.3 . . ?
C33B C32B C36B 105.9(4) . . ?
C33B C32B P2B 120.8(3) . . ?
C36B C32B P2B 133.1(3) . . ?
C33B C32B Fe1B 69.4(2) . . ?
C36B C32B Fe1B 68.9(2) . . ?
P2B C32B Fe1B 122.3(2) . . ?
C34B C33B C32B 108.8(4) . . ?
C34B C33B Fe1B 70.4(2) . . ?
C32B C33B Fe1B 69.4(2) . . ?
C34B C33B H33B 125.6 . . ?
C32B C33B H33B 125.6 . . ?
Fe1B C33B H33B 126.2 . . ?
C33B C34B C35B 108.2(4) . . ?
C33B C34B Fe1B 69.5(2) . . ?
C35B C34B Fe1B 70.0(2) . . ?
C33B C34B H34B 125.9 . . ?
C35B C34B H34B 125.9 . . ?
Fe1B C34B H34B 126.2 . . ?
C36B C35B C34B 108.5(4) . . ?
C36B C35B Fe1B 69.0(2) . . ?
C34B C35B Fe1B 69.9(2) . . ?
C36B C35B H35B 125.8 . . ?
C34B C35B H35B 125.8 . . ?
Fe1B C35B H35B 126.9 . . ?
C35B C36B C32B 108.6(3) . . ?
C35B C36B Fe1B 70.8(2) . . ?
C32B C36B Fe1B 69.8(2) . . ?
C35B C36B H36B 125.7 . . ?
C32B C36B H36B 125.7 . . ?
Fe1B C36B H36B 125.3 . . ?
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
Cu1A N1A 2.037(3) . ?
Cu1A O1A 2.113(3) . ?
Cu1A P1A 2.2471(13) . ?
Cu1A P2A 2.2691(13) . ?
Fe1A C31A 2.020(5) . ?
Fe1A C36A 2.022(5) . ?
Fe1A C30A 2.036(5) . ?
Fe1A C35A 2.037(5) . ?
Fe1A C34A 2.041(5) . ?
Fe1A C29A 2.043(5) . ?
Fe1A C28A 2.051(5) . ?
Fe1A C32A 2.051(5) . ?
Fe1A C33A 2.056(5) . ?
Fe1A C27A 2.060(4) . ?
P1A C27A 1.810(5) . ?
P1A C18A 1.834(5) . ?
P1A C15A 1.877(5) . ?
P2A C32A 1.813(4) . ?
P2A C24A 1.857(5) . ?
P2A C21A 1.862(5) . ?
N1A C6A 1.313(5) . ?
N1A C7A 1.470(5) . ?
N2A C4A 1.330(5) . ?
N2A C11A 1.448(5) . ?
N2A H1NA 0.8600 . ?
O1A C1A 1.272(5) . ?
O2A C3A 1.254(4) . ?
C1A C2A 1.387(5) . ?
C1A C6A 1.514(6) . ?
C2A C3A 1.397(5) . ?
C2A H2A 0.9300 . ?
C2A1 C24A 1.53(3) . ?
C2A1 H2A1 0.9600 . ?
C2A1 H2A2 0.9600 . ?
C2A1 H2A3 0.9600 . ?
C2A2 C24A 1.473(11) . ?
C2A2 H2A4 0.9600 . ?
C2A2 H2A5 0.9600 . ?
C2A2 H2A6 0.9600 . ?
C3A C4A 1.502(6) . ?
C4A C5A 1.376(5) . ?
C5A C6A 1.421(5) . ?
C5A H5A 0.9300 . ?
C7A C8A 1.519(6) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.547(7) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.456(7) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A C12A 1.511(6) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.509(6) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.529(7) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A C16A 1.467(7) . ?
C15A C17A 1.548(7) . ?
C15A H15A 0.9800 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A C19A 1.528(7) . ?
C18A C20A 1.533(6) . ?
C18A H18A 0.9800 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A C23A 1.509(6) . ?
C21A C22A 1.529(6) . ?
C21A H21A 0.9800 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A C26A 1.305(12) . ?
C24A C25A 1.62(3) . ?
C24A H24A 0.9800 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A C31A 1.425(7) . ?
C27A C28A 1.428(6) . ?
C28A C29A 1.418(7) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.408(7) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.416(7) . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.418(6) . ?
C32A C36A 1.435(6) . ?
C33A C34A 1.431(7) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.396(8) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.397(7) . ?
C35A H35A 0.9300 . ?
C36A H36A 0.9300 . ?
Cu1B N1B 2.025(3) . ?
Cu1B O1B 2.133(3) . ?
Cu1B P1B 2.2555(13) . ?
Cu1B P2B 2.2641(11) . ?
Fe1B C31B 2.033(4) . ?
Fe1B C36B 2.034(4) . ?
Fe1B C27B 2.043(4) . ?
Fe1B C33B 2.046(4) . ?
Fe1B C32B 2.046(4) . ?
Fe1B C28B 2.047(4) . ?
Fe1B C34B 2.057(4) . ?
Fe1B C35B 2.058(4) . ?
Fe1B C30B 2.063(4) . ?
Fe1B C29B 2.067(4) . ?
P1B C27B 1.808(4) . ?
P1B C15B 1.860(4) . ?
P1B C18B 1.866(5) . ?
P2B C32B 1.811(4) . ?
P2B C24B 1.861(5) . ?
P2B C21B 1.861(4) . ?
N1B C6B 1.310(5) . ?
N1B C7B 1.466(5) . ?
N2B C4B 1.338(5) . ?
N2B C11B 1.458(6) . ?
N2B H1NB 0.8600 . ?
O1B C1B 1.261(5) . ?
O2B C3B 1.250(4) . ?
C1B C2B 1.399(5) . ?
C1B C6B 1.501(6) . ?
C2B C3B 1.396(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.521(6) . ?
C4B C5B 1.366(6) . ?
C5B C6B 1.428(6) . ?
C5B H5B 0.9300 . ?
C7B C8B 1.573(6) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.491(7) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.479(7) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B C12B 1.632(10) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.382(10) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.544(15) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B C16B 1.513(6) . ?
C15B C17B 1.532(6) . ?
C15B H15B 0.9800 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B C19B 1.520(7) . ?
C18B C20B 1.532(6) . ?
C18B H18B 0.9800 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B C22B 1.518(6) . ?
C21B C23B 1.527(6) . ?
C21B H21B 0.9800 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B C25B 1.512(6) . ?
C24B C26B 1.524(6) . ?
C24B H24B 0.9800 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B C31B 1.431(5) . ?
C27B C28B 1.430(6) . ?
C28B C29B 1.426(6) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.410(6) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.420(6) . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C32B C33B 1.439(5) . ?
C32B C36B 1.440(6) . ?
C33B C34B 1.407(6) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.413(5) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.406(6) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
