#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:50:28 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704212.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_7704212
loop_
_publ_author_name
'Dey, Subhayan'
'Buzsáki, Daniel'
'Bruhn, Clemens'
'Kelemen, Zsolt'
'Pietschnig, Rudolf'
_publ_section_title
;
 Bulky 1,1'-bisphosphanoferrocenes and their coordination behaviour
 towards Cu(i).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6668
_journal_page_last               6681
_journal_paper_doi               10.1039/d0dt00941e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H46 Cu Fe N2 P2, B F4'
_chemical_formula_sum            'C44 H46 B Cu F4 Fe N2 P2'
_chemical_formula_weight         870.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.048(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8168(4)
_cell_length_b                   19.2843(5)
_cell_length_c                   16.9754(5)
_cell_measurement_reflns_used    29358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.21
_cell_volume                     4164.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 140 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+8.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6832
_reflns_number_total             7743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00941e2.cif
_cod_data_source_block           i2964
_cod_depositor_comments
'Adding full bibliography for 7704207--7704214.cif.'
_cod_database_code               7704212
_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   0.914
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H42A,H42B,H42C} of C42, {H38A,H38B,H38C} of C38, {H31A,
  H31B,H31C} of C31, {H30A,H30B,H30C} of C30, {H40A,H40B,H40C} of C40, {H39A,
  H39B,H39C} of C39, {H29A,H29B,H29C} of C29
 At 1.5 times of:
  {H46A,H46B,H46C} of C46, {H44A,H44B,H44C} of C44
2. Rigid body (RIGU) restrains
 C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) C45(0.5) C43(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C27(H27), C34(H34), C36(H36)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,
 H46B,H46C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6018(2) 0.42292(15) 0.38451(16) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.5610(2) 0.35648(15) 0.35798(16) 0.0232(6) Uani 1 1 d . . . . .
H2 H 0.6012 0.3183 0.3430 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4497(2) 0.35761(15) 0.35792(16) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.4029 0.3203 0.3431 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4211(2) 0.42407(15) 0.38381(16) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.3517 0.4390 0.3891 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5135(2) 0.46429(15) 0.40039(16) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.5166 0.5108 0.4189 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5275(2) 0.51387(15) 0.21130(16) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.5750(2) 0.45031(15) 0.19008(16) 0.0226(6) Uani 1 1 d . . . . .
H7 H 0.6481 0.4426 0.1897 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4938(2) 0.40073(16) 0.16974(16) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.5033 0.3547 0.1521 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3966(3) 0.43185(16) 0.18030(17) 0.0269(6) Uani 1 1 d . . . . .
H9 H 0.3296 0.4102 0.1715 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4164(2) 0.50121(15) 0.20628(16) 0.0228(6) Uani 1 1 d . . . . .
H10 H 0.3649 0.5337 0.2183 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7715(2) 0.46486(15) 0.49701(17) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.7204(2) 0.43089(15) 0.55332(17) 0.0238(6) Uani 1 1 d . . . . .
H12 H 0.6616 0.4022 0.5366 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7540(3) 0.43830(17) 0.63363(18) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.7194 0.4138 0.6714 0.036 Uiso 1 1 calc R . . . .
C14 C 0.8375(3) 0.48121(18) 0.65874(19) 0.0342(7) Uani 1 1 d . . . . .
H14 H 0.8597 0.4868 0.7138 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8887(3) 0.51605(19) 0.6039(2) 0.0360(8) Uani 1 1 d . . . . .
H15 H 0.9462 0.5457 0.6211 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8559(3) 0.50763(18) 0.52293(19) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.8917 0.5314 0.4852 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8085(2) 0.37269(16) 0.37406(17) 0.0236(6) Uani 1 1 d . . . . .
C18 C 0.8039(2) 0.31432(16) 0.42271(18) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.7588 0.3146 0.4631 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8642(3) 0.25631(17) 0.41254(19) 0.0307(7) Uani 1 1 d . . . . .
H19 H 0.8608 0.2171 0.4459 0.037 Uiso 1 1 calc R . . . .
C20 C 0.9300(3) 0.25571(18) 0.3532(2) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.9719 0.2161 0.3461 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9345(3) 0.31281(18) 0.30464(19) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.9792 0.3122 0.2640 0.039 Uiso 1 1 calc R . . . .
C22 C 0.8739(2) 0.37110(17) 0.31493(18) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.8774 0.4101 0.2812 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5045(2) 0.64608(14) 0.28723(16) 0.0211(6) Uani 1 1 d . . . . .
C24 C 0.4207(2) 0.67644(15) 0.23697(17) 0.0232(6) Uani 1 1 d . . . . .
C25 C 0.3509(2) 0.71962(15) 0.26854(18) 0.0254(6) Uani 1 1 d . . . . .
H25 H 0.2940 0.7387 0.2342 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3609(2) 0.73643(15) 0.34904(18) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.4445(2) 0.70749(15) 0.39740(18) 0.0254(6) Uani 1 1 d . . . . .
H27 H 0.4531 0.7185 0.4524 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5165(2) 0.66280(15) 0.36841(17) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.4050(2) 0.66639(16) 0.14772(17) 0.0267(6) Uani 1 1 d . . . . .
H29A H 0.4177 0.6177 0.1352 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.4543 0.6960 0.1234 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.3328 0.6790 0.1269 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.2855(3) 0.78566(18) 0.3820(2) 0.0353(8) Uani 1 1 d . . . . .
H30A H 0.2398 0.7596 0.4136 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.2425 0.8090 0.3381 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.3253 0.8203 0.4156 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.6056(2) 0.63860(16) 0.42853(17) 0.0261(6) Uani 1 1 d . . . . .
H31A H 0.6492 0.6784 0.4475 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.6486 0.6049 0.4038 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.5769 0.6168 0.4734 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.6477(2) 0.64116(15) 0.16568(16) 0.0212(6) Uani 1 1 d . . . . .
C33 C 0.7047(2) 0.70178(15) 0.19149(17) 0.0212(6) Uani 1 1 d . . . . .
C34 C 0.7614(2) 0.73675(15) 0.13926(17) 0.0230(6) Uani 1 1 d . . . . .
H34 H 0.8006 0.7766 0.1577 0.028 Uiso 1 1 calc R . . . .
C35 C 0.7631(2) 0.71584(16) 0.06136(18) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.7029(2) 0.65856(16) 0.03582(17) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.7006 0.6446 -0.0180 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6454(2) 0.62051(16) 0.08570(17) 0.0244(6) Uani 1 1 d . . . . .
C38 C 0.7051(2) 0.73167(15) 0.27356(17) 0.0243(6) Uani 1 1 d . . . . .
H38A H 0.7161 0.6944 0.3129 0.029 Uiso 1 1 calc GR . . . .
H38B H 0.6376 0.7544 0.2777 0.029 Uiso 1 1 calc GR . . . .
H38C H 0.7620 0.7657 0.2835 0.029 Uiso 1 1 calc GR . . . .
C39 C 0.8298(2) 0.75248(18) 0.00771(19) 0.0321(7) Uani 1 1 d . . . . .
H39A H 0.9007 0.7326 0.0146 0.038 Uiso 1 1 calc GR . . . .
H39B H 0.8337 0.8019 0.0211 0.038 Uiso 1 1 calc GR . . . .
H39C H 0.7987 0.7468 -0.0476 0.038 Uiso 1 1 calc GR . . . .
C40 C 0.5867(3) 0.55842(17) 0.04917(18) 0.0319(7) Uani 1 1 d . . . . .
H40A H 0.5167 0.5565 0.0667 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.6256 0.5161 0.0658 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.5797 0.5622 -0.0088 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.9451(3) 0.64355(17) 0.3657(2) 0.0311(7) Uani 1 1 d . . . . .
C42 C 1.0392(3) 0.6852(2) 0.3813(3) 0.0472(10) Uani 1 1 d . . . . .
H42A H 1.0200 0.7330 0.3931 0.057 Uiso 1 1 calc GR . . . .
H42B H 1.0771 0.6850 0.3345 0.057 Uiso 1 1 calc GR . . . .
H42C H 1.0845 0.6660 0.4268 0.057 Uiso 1 1 calc GR . . . .
B1 B 1.0582(4) 0.3830(3) 0.1261(3) 0.0464(11) Uani 1 1 d . . . . .
Cu1 Cu 0.75824(3) 0.54272(2) 0.31091(2) 0.02268(11) Uani 1 1 d . . . . .
F1 F 1.0229(2) 0.42492(14) 0.18343(16) 0.0648(7) Uani 1 1 d . . . . .
F2 F 1.0888(2) 0.31984(14) 0.15981(14) 0.0602(7) Uani 1 1 d . . . . .
F3 F 1.1424(2) 0.4156(2) 0.09937(18) 0.0844(10) Uani 1 1 d . . . . .
F4 F 0.9829(2) 0.37134(18) 0.06326(18) 0.0795(9) Uani 1 1 d . . . . .
Fe1 Fe 0.49661(3) 0.43375(2) 0.28470(2) 0.01889(11) Uani 1 1 d . . . . .
P1 P 0.73605(6) 0.45225(4) 0.39028(4) 0.02013(16) Uani 1 1 d . . . . .
P2 P 0.60283(6) 0.58979(4) 0.24730(4) 0.01969(16) Uani 1 1 d . . . . .
N1 N 0.8714(2) 0.61046(14) 0.35325(16) 0.0306(6) Uani 1 1 d . . . . .
N2 N 0.8277(2) 0.52600(16) 0.20937(17) 0.0366(7) Uani 1 1 d . . . . .
C46 C 0.8976(9) 0.5305(6) 0.0720(6) 0.047(3) Uani 0.5 1 d . . P A 2
H46A H 0.8460 0.5133 0.0290 0.071 Uiso 0.5 1 calc GR . P A 2
H46B H 0.9623 0.5032 0.0738 0.071 Uiso 0.5 1 calc GR . P A 2
H46C H 0.9130 0.5793 0.0625 0.071 Uiso 0.5 1 calc GR . P A 2
C44 C 0.9424(11) 0.5563(7) 0.0974(8) 0.067(4) Uani 0.5 1 d . . P B 1
H44A H 0.9218 0.5252 0.0525 0.101 Uiso 0.5 1 calc GR . P B 1
H44B H 1.0168 0.5492 0.1167 0.101 Uiso 0.5 1 calc GR . P B 1
H44C H 0.9311 0.6045 0.0802 0.101 Uiso 0.5 1 calc GR . P B 1
C45 C 0.8550(17) 0.5239(10) 0.1472(13) 0.034(4) Uani 0.5 1 d . U P A 2
C43 C 0.8782(16) 0.5412(9) 0.1617(13) 0.032(3) Uani 0.5 1 d . . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
C2 C1 C5 106.9(3) . . ?
C2 C1 Fe1 69.71(16) . . ?
C2 C1 P1 127.3(2) . . ?
C5 C1 Fe1 69.15(16) . . ?
C5 C1 P1 125.7(2) . . ?
P1 C1 Fe1 122.78(15) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 69.22(16) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 70.13(16) . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 Fe1 69.25(16) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Fe1 69.41(16) . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Fe1 70.24(16) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.25(16) . . ?
Fe1 C4 H4 126.3 . . ?
C1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.59(16) . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 Fe1 70.25(16) . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 106.7(3) . . ?
C7 C6 Fe1 68.20(16) . . ?
C7 C6 P2 123.3(2) . . ?
C10 C6 Fe1 69.19(16) . . ?
C10 C6 P2 129.7(2) . . ?
P2 C6 Fe1 122.41(14) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 Fe1 70.60(16) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 H7 125.8 . . ?
C8 C7 Fe1 70.55(16) . . ?
Fe1 C7 H7 124.6 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 Fe1 68.50(16) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 70.13(16) . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 69.56(17) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Fe1 69.33(16) . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 H10 125.8 . . ?
C6 C10 Fe1 69.78(16) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 Fe1 70.13(17) . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P1 122.6(2) . . ?
C16 C11 P1 118.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.7(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 121.7(2) . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P1 119.4(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P2 121.5(2) . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 P2 119.7(2) . . ?
C23 C24 C29 123.2(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C29 116.9(3) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C30 121.5(3) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C30 121.2(3) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(3) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C31 125.1(3) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C31 115.5(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 113.9(2) . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 P2 126.6(2) . . ?
C32 C33 C38 123.0(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 C38 117.5(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 117.2(3) . . ?
C34 C35 C39 121.3(3) . . ?
C36 C35 C39 121.5(3) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 122.9(3) . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C40 124.8(3) . . ?
C36 C37 C32 119.0(3) . . ?
C36 C37 C40 116.2(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 179.6(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F2 B1 F1 109.0(3) . . ?
F3 B1 F1 107.8(4) . . ?
F3 B1 F2 110.2(4) . . ?
F4 B1 F1 112.6(4) . . ?
F4 B1 F2 108.3(4) . . ?
F4 B1 F3 109.0(4) . . ?
P1 Cu1 P2 114.65(3) . . ?
N1 Cu1 P1 115.34(8) . . ?
N1 Cu1 P2 116.69(8) . . ?
N1 Cu1 N2 91.96(12) . . ?
N2 Cu1 P1 118.71(9) . . ?
N2 Cu1 P2 96.06(9) . . ?
C1 Fe1 C2 41.07(11) . . ?
C1 Fe1 C3 68.79(11) . . ?
C1 Fe1 C4 68.87(11) . . ?
C1 Fe1 C6 115.06(11) . . ?
C1 Fe1 C8 133.72(12) . . ?
C1 Fe1 C9 172.51(12) . . ?
C1 Fe1 C10 146.38(12) . . ?
C2 Fe1 C3 40.63(12) . . ?
C2 Fe1 C4 68.34(12) . . ?
C2 Fe1 C6 145.31(12) . . ?
C2 Fe1 C8 108.12(12) . . ?
C2 Fe1 C9 132.26(12) . . ?
C4 Fe1 C3 40.35(12) . . ?
C4 Fe1 C6 135.41(12) . . ?
C4 Fe1 C9 113.50(12) . . ?
C5 Fe1 C1 41.25(11) . . ?
C5 Fe1 C2 68.75(11) . . ?
C5 Fe1 C3 68.20(11) . . ?
C5 Fe1 C4 40.50(12) . . ?
C5 Fe1 C6 111.22(11) . . ?
C5 Fe1 C8 174.81(12) . . ?
C5 Fe1 C9 144.84(13) . . ?
C5 Fe1 C10 115.41(12) . . ?
C6 Fe1 C3 173.91(12) . . ?
C6 Fe1 C9 68.70(12) . . ?
C7 Fe1 C1 109.49(12) . . ?
C7 Fe1 C2 113.25(12) . . ?
C7 Fe1 C3 143.32(12) . . ?
C7 Fe1 C4 175.70(12) . . ?
C7 Fe1 C5 135.75(12) . . ?
C7 Fe1 C6 41.20(12) . . ?
C7 Fe1 C8 40.95(12) . . ?
C7 Fe1 C9 68.66(12) . . ?
C7 Fe1 C10 69.00(12) . . ?
C8 Fe1 C3 112.38(12) . . ?
C8 Fe1 C4 143.00(12) . . ?
C8 Fe1 C6 68.78(12) . . ?
C8 Fe1 C9 40.31(13) . . ?
C9 Fe1 C3 108.06(12) . . ?
C10 Fe1 C2 172.07(12) . . ?
C10 Fe1 C3 133.25(12) . . ?
C10 Fe1 C4 110.00(12) . . ?
C10 Fe1 C6 41.04(11) . . ?
C10 Fe1 C8 68.23(12) . . ?
C10 Fe1 C9 40.55(12) . . ?
C1 P1 C11 102.40(13) . . ?
C1 P1 C17 103.13(13) . . ?
C1 P1 Cu1 113.69(9) . . ?
C11 P1 C17 101.04(13) . . ?
C11 P1 Cu1 117.19(10) . . ?
C17 P1 Cu1 117.21(10) . . ?
C6 P2 C23 103.76(13) . . ?
C6 P2 C32 112.36(13) . . ?
C6 P2 Cu1 103.34(10) . . ?
C23 P2 Cu1 129.75(9) . . ?
C32 P2 C23 104.35(13) . . ?
C32 P2 Cu1 103.23(9) . . ?
C41 N1 Cu1 166.7(3) . . ?
C45 N2 Cu1 169.3(12) . . ?
C43 N2 Cu1 154.0(8) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
N2 C45 C46 171.8(14) . . ?
N2 C43 C44 176.1(15) . . ?
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
C1 C2 1.435(4) . ?
C1 C5 1.437(4) . ?
C1 Fe1 2.042(3) . ?
C1 P1 1.803(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(4) . ?
C2 Fe1 2.049(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Fe1 2.060(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(4) . ?
C4 Fe1 2.049(3) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.036(3) . ?
C6 C7 1.434(4) . ?
C6 C10 1.437(4) . ?
C6 Fe1 2.054(3) . ?
C6 P2 1.818(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(4) . ?
C7 Fe1 2.022(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(5) . ?
C8 Fe1 2.049(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(4) . ?
C9 Fe1 2.056(3) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.046(3) . ?
C11 C12 1.388(4) . ?
C11 C16 1.388(4) . ?
C11 P1 1.829(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(4) . ?
C17 C22 1.385(4) . ?
C17 P1 1.831(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(4) . ?
C23 C28 1.405(4) . ?
C23 P2 1.853(3) . ?
C24 C25 1.377(4) . ?
C24 C29 1.516(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 C27 1.384(4) . ?
C26 C30 1.510(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C31 1.509(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.419(4) . ?
C32 C37 1.412(4) . ?
C32 P2 1.851(3) . ?
C33 C34 1.388(4) . ?
C33 C38 1.507(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 C36 1.386(4) . ?
C35 C39 1.501(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C40 1.506(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.448(5) . ?
C41 N1 1.138(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
B1 F1 1.383(5) . ?
B1 F2 1.382(5) . ?
B1 F3 1.373(5) . ?
B1 F4 1.367(6) . ?
Cu1 P1 2.2437(8) . ?
Cu1 P2 2.3302(8) . ?
Cu1 N1 2.017(3) . ?
Cu1 N2 2.060(3) . ?
N2 C45 1.15(2) . ?
N2 C43 1.14(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.45(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.47(3) . ?
