#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:50:28 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704213.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_7704213
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         'C56 H60 Br4 Cu2 Fe2 P2'
_chemical_formula_sum            'C56 H60 Br4 Cu2 Fe2 P2'
_chemical_formula_weight         1353.40
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-31
_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                 92.551(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.3874(12)
_cell_length_b                   9.2825(2)
_cell_length_c                   34.0895(11)
_cell_measurement_reflns_used    55153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      3.63
_cell_volume                     10554.5(6)
_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                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
 1415 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17748
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.850
_diffrn_reflns_theta_min         3.626
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.624
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.0710
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.199
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1129P)²+70.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8621
_reflns_number_total             9419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00941e2.cif
_cod_data_source_block           sv0776
_cod_depositor_comments
'Adding full bibliography for 7704207--7704214.cif.'
_cod_database_code               7704213
_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_max   0.761
_shelx_estimated_absorpt_t_min   0.149
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Br1, Br4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C15(H15), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C43(H43), C50(H50), C52(H52)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.28582(3) 0.98551(9) 0.50159(2) 0.0624(2) Uani 1 1 d . U . . .
Br2 Br 0.50552(2) 0.53707(6) 0.66299(2) 0.03712(17) Uani 1 1 d . . . . .
Br3 Br 0.49109(2) 0.82828(6) 0.58704(2) 0.03570(16) Uani 1 1 d . . . . .
Br4 Br 0.73265(3) 0.46280(15) 0.65193(3) 0.0923(4) Uani 1 1 d . U . . .
C00G C 0.39234(18) 1.0043(7) 0.60519(17) 0.0389(12) Uani 1 1 d . . . . .
H00G H 0.419204 0.996728 0.597327 0.047 Uiso 1 1 calc R . . . .
C1 C 0.37534(17) 0.9282(6) 0.63704(16) 0.0366(12) Uani 1 1 d . . . . .
C2 C 0.33386(18) 0.9678(7) 0.63760(17) 0.0430(14) Uani 1 1 d . . . . .
H2 H 0.314855 0.932307 0.655141 0.052 Uiso 1 1 calc R . . . .
C3 C 0.32635(19) 1.0705(7) 0.60690(18) 0.0455(14) Uani 1 1 d . . . . .
H3 H 0.301341 1.115826 0.600725 0.055 Uiso 1 1 calc R . . . .
C4 C 0.36186(19) 1.0936(7) 0.58738(17) 0.0426(13) Uani 1 1 d . . . . .
H4 H 0.365079 1.157542 0.565993 0.051 Uiso 1 1 calc R . . . .
C6 C 0.31394(19) 0.8464(7) 0.53231(18) 0.0448(14) Uani 1 1 d . . . . .
C7 C 0.29807(19) 0.7607(8) 0.56228(19) 0.0471(15) Uani 1 1 d . . . . .
H7 H 0.271587 0.764327 0.571323 0.056 Uiso 1 1 calc R . . . .
C8 C 0.32956(19) 0.6680(7) 0.57620(19) 0.0449(14) Uani 1 1 d . . . . .
H8 H 0.327712 0.597222 0.596176 0.054 Uiso 1 1 calc R . . . .
C9 C 0.36425(19) 0.6995(7) 0.55505(17) 0.0410(13) Uani 1 1 d . . . . .
H9 H 0.389591 0.653703 0.558680 0.049 Uiso 1 1 calc R . . . .
C10 C 0.35479(19) 0.8101(7) 0.52777(18) 0.0428(13) Uani 1 1 d . . . . .
H10 H 0.372360 0.852184 0.509831 0.051 Uiso 1 1 calc R . . . .
C11 C 0.42320(16) 0.9025(6) 0.71439(16) 0.0347(11) Uani 1 1 d . . . . .
C12 C 0.42614(19) 1.0538(6) 0.71909(17) 0.0411(13) Uani 1 1 d . . . . .
C13 C 0.4441(2) 1.1095(7) 0.75293(17) 0.0425(13) Uani 1 1 d . . . . .
H13 H 0.446341 1.211184 0.755494 0.051 Uiso 1 1 calc R . . . .
C14 C 0.45941(18) 1.0224(6) 0.78382(16) 0.0366(12) Uani 1 1 d . . . . .
C15 C 0.45681(17) 0.8771(6) 0.77860(15) 0.0353(11) Uani 1 1 d . . . . .
H15 H 0.467645 0.816412 0.798846 0.042 Uiso 1 1 calc R . . . .
C16 C 0.43911(16) 0.8124(6) 0.74513(15) 0.0317(11) Uani 1 1 d . . . . .
C17 C 0.4109(3) 1.1625(7) 0.68890(19) 0.0549(18) Uani 1 1 d . . . . .
H17A H 0.426156 1.153193 0.665103 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.414341 1.260016 0.699575 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.382461 1.144849 0.682456 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.4785(2) 1.0880(7) 0.82044(17) 0.0441(14) Uani 1 1 d . . . . .
H18A H 0.495360 1.169430 0.813328 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.494989 1.015422 0.834409 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.457520 1.121727 0.837454 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.43764(17) 0.6506(6) 0.74320(16) 0.0359(12) Uani 1 1 d . . . . .
H19A H 0.410913 0.617240 0.749779 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.457722 0.610183 0.761950 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.443343 0.618834 0.716598 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.36462(16) 0.6852(7) 0.68626(16) 0.0382(13) Uani 1 1 d . . . . .
C21 C 0.33678(18) 0.7295(8) 0.71478(17) 0.0471(15) Uani 1 1 d . . . . .
C22 C 0.30915(19) 0.6286(10) 0.7269(2) 0.0549(18) Uani 1 1 d . . . . .
H22 H 0.290677 0.656445 0.745907 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3075(2) 0.4892(10) 0.7124(2) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.33415(18) 0.4488(8) 0.68426(19) 0.0495(16) Uani 1 1 d . . . . .
H24 H 0.332848 0.353930 0.673797 0.059 Uiso 1 1 calc R . . . .
C25 C 0.36312(16) 0.5455(6) 0.67090(17) 0.0377(13) Uani 1 1 d . . . . .
C26 C 0.3362(2) 0.8746(9) 0.7337(2) 0.0547(18) Uani 1 1 d . . . . .
H26A H 0.355769 0.877089 0.755923 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.309322 0.893606 0.743020 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.342947 0.948268 0.714488 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.2769(2) 0.3796(12) 0.7262(3) 0.078(3) Uani 1 1 d . . . . .
H27A H 0.288915 0.283213 0.726494 0.117 Uiso 1 1 calc GR . . . .
H27B H 0.253187 0.380610 0.708251 0.117 Uiso 1 1 calc GR . . . .
H27C H 0.269145 0.404766 0.752728 0.117 Uiso 1 1 calc GR . . . .
C28 C 0.39180(17) 0.4884(6) 0.64143(18) 0.0387(12) Uani 1 1 d . . . . .
H28A H 0.395896 0.561729 0.621321 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.380524 0.401320 0.629003 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.417536 0.465222 0.654897 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.60967(17) 0.4115(6) 0.58746(15) 0.0340(11) Uani 1 1 d . . . . .
C30 C 0.64676(19) 0.3404(7) 0.57896(17) 0.0404(13) Uani 1 1 d . . . . .
H30 H 0.669672 0.385106 0.568727 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6431(2) 0.1916(7) 0.58855(18) 0.0456(15) Uani 1 1 d . . . . .
H31 H 0.662798 0.119440 0.585174 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6048(2) 0.1704(6) 0.60405(19) 0.0473(15) Uani 1 1 d . . . . .
H32 H 0.594556 0.081343 0.613007 0.057 Uiso 1 1 calc R . . . .
C33 C 0.58401(19) 0.3054(6) 0.60397(17) 0.0395(12) Uani 1 1 d . . . . .
H33 H 0.557962 0.321795 0.613177 0.047 Uiso 1 1 calc R . . . .
C34 C 0.6848(2) 0.3850(9) 0.6700(2) 0.0536(17) Uani 1 1 d . . . . .
C35 C 0.6527(2) 0.4677(7) 0.67975(18) 0.0466(15) Uani 1 1 d . . . . .
H35 H 0.650723 0.569506 0.677583 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6223(2) 0.3716(8) 0.69399(17) 0.0465(14) Uani 1 1 d . . . . .
H36 H 0.596512 0.397923 0.702161 0.056 Uiso 1 1 calc R . . . .
C37 C 0.6387(2) 0.2311(8) 0.6934(2) 0.0509(15) Uani 1 1 d . . . . .
H37 H 0.625752 0.145976 0.701680 0.061 Uiso 1 1 calc R . . . .
C38 C 0.6776(2) 0.2379(8) 0.67822(18) 0.0534(17) Uani 1 1 d . . . . .
H38 H 0.695338 0.159518 0.674402 0.064 Uiso 1 1 calc R . . . .
C39 C 0.57641(15) 0.6258(6) 0.52721(15) 0.0303(10) Uani 1 1 d . . . . .
C40 C 0.57429(15) 0.7707(6) 0.51488(15) 0.0314(11) Uani 1 1 d . . . . .
C41 C 0.55874(16) 0.8038(6) 0.47745(15) 0.0318(11) Uani 1 1 d . . . . .
H41 H 0.557257 0.901835 0.469556 0.038 Uiso 1 1 calc R . . . .
C42 C 0.54525(17) 0.6975(6) 0.45112(16) 0.0353(12) Uani 1 1 d . . . . .
C43 C 0.54637(16) 0.5561(6) 0.46457(16) 0.0342(11) Uani 1 1 d . . . . .
H43 H 0.536585 0.482194 0.447425 0.041 Uiso 1 1 calc R . . . .
C44 C 0.56097(15) 0.5182(6) 0.50150(15) 0.0301(10) Uani 1 1 d . . . . .
C45 C 0.58648(17) 0.8982(6) 0.54037(15) 0.0336(11) Uani 1 1 d . . . . .
H45A H 0.577914 0.882112 0.567145 0.050 Uiso 1 1 calc GR . . . .
H45B H 0.573733 0.985705 0.529661 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.615684 0.909350 0.540806 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.5286(2) 0.7374(7) 0.41096(16) 0.0424(13) Uani 1 1 d . . . . .
H46A H 0.512367 0.824951 0.412684 0.064 Uiso 1 1 calc GR . . . .
H46B H 0.511868 0.658563 0.400380 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.550720 0.754813 0.393598 0.064 Uiso 1 1 calc GR . . . .
C47 C 0.55815(18) 0.3611(6) 0.51314(16) 0.0357(12) Uani 1 1 d . . . . .
H47A H 0.585170 0.322258 0.518231 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.544579 0.306746 0.491790 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.542870 0.352811 0.536923 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.64018(16) 0.6940(6) 0.58670(16) 0.0321(11) Uani 1 1 d . . . . .
C49 C 0.67157(17) 0.6861(6) 0.56093(17) 0.0368(12) Uani 1 1 d . . . . .
C50 C 0.70734(18) 0.7588(7) 0.57037(18) 0.0424(13) Uani 1 1 d . . . . .
H50 H 0.728750 0.752551 0.552997 0.051 Uiso 1 1 calc R . . . .
C51 C 0.71252(19) 0.8406(6) 0.60474(19) 0.0433(14) Uani 1 1 d . . . . .
C52 C 0.68121(19) 0.8484(6) 0.62930(17) 0.0388(13) Uani 1 1 d . . . . .
H52 H 0.684413 0.903965 0.652631 0.047 Uiso 1 1 calc R . . . .
C53 C 0.64508(17) 0.7785(6) 0.62152(15) 0.0350(11) Uani 1 1 d . . . . .
C54 C 0.66847(18) 0.6138(7) 0.52100(16) 0.0407(13) Uani 1 1 d . . . . .
H54A H 0.647824 0.538780 0.521026 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.694331 0.570320 0.515342 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.661261 0.685649 0.500836 0.061 Uiso 1 1 calc GR . . . .
C55 C 0.7515(2) 0.9192(9) 0.6131(2) 0.0598(19) Uani 1 1 d . . . . .
H55A H 0.770490 0.893879 0.593134 0.090 Uiso 1 1 calc GR . . . .
H55B H 0.762598 0.891423 0.639090 0.090 Uiso 1 1 calc GR . . . .
H55C H 0.746626 1.023298 0.612507 0.090 Uiso 1 1 calc GR . . . .
C56 C 0.61171(19) 0.8012(6) 0.64978(16) 0.0391(12) Uani 1 1 d . . . . .
H56A H 0.588633 0.845921 0.635807 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.621270 0.864192 0.671280 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.603717 0.708036 0.660472 0.059 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.45793(2) 0.72747(8) 0.64225(2) 0.03018(19) Uani 1 1 d . . . . .
Cu2 Cu 0.53962(2) 0.64660(8) 0.61098(2) 0.0313(2) Uani 1 1 d . . . . .
Fe1 Fe 0.34558(2) 0.88080(10) 0.58379(2) 0.0339(2) Uani 1 1 d . . . . .
Fe2 Fe 0.63611(3) 0.31821(9) 0.63746(3) 0.0347(2) Uani 1 1 d . . . . .
P1 P 0.40378(4) 0.80813(15) 0.66975(4) 0.0317(3) Uani 1 1 d . . . . .
P2 P 0.59331(4) 0.59475(14) 0.57875(4) 0.0282(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
Cu2 Br2 Cu1 78.64(3) . . ?
Cu1 Br3 Cu2 78.07(3) . . ?
C1 C00G H00G 126.0 . . ?
C1 C00G Fe1 70.8(3) . . ?
C4 C00G H00G 126.0 . . ?
C4 C00G C1 108.0(5) . . ?
C4 C00G Fe1 69.8(4) . . ?
Fe1 C00G H00G 124.9 . . ?
C00G C1 Fe1 68.5(3) . . ?
C00G C1 P1 123.7(4) . . ?
C2 C1 C00G 107.4(5) . . ?
C2 C1 Fe1 69.0(3) . . ?
C2 C1 P1 128.9(4) . . ?
P1 C1 Fe1 128.6(3) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 C1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
C3 C2 Fe1 69.1(3) . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 H3 125.5 . . ?
C2 C3 Fe1 70.1(4) . . ?
C4 C3 C2 109.0(5) . . ?
C4 C3 H3 125.5 . . ?
C4 C3 Fe1 70.2(4) . . ?
Fe1 C3 H3 125.7 . . ?
C00G C4 H4 125.9 . . ?
C00G C4 Fe1 69.4(4) . . ?
C3 C4 C00G 108.2(5) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 Fe1 69.7(4) . . ?
Fe1 C4 H4 126.5 . . ?
Br1 C6 Fe1 126.8(4) . . ?
C7 C6 Br1 126.3(5) . . ?
C7 C6 C10 109.7(5) . . ?
C7 C6 Fe1 70.3(4) . . ?
C10 C6 Br1 124.0(5) . . ?
C10 C6 Fe1 70.5(3) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(6) . . ?
C6 C7 Fe1 69.1(4) . . ?
C8 C7 H7 126.7 . . ?
C8 C7 Fe1 70.2(4) . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 Fe1 69.3(4) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 69.7(4) . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 H9 125.7 . . ?
C8 C9 Fe1 69.9(4) . . ?
C10 C9 C8 108.7(6) . . ?
C10 C9 H9 125.7 . . ?
C10 C9 Fe1 69.8(4) . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 H10 126.6 . . ?
C6 C10 Fe1 68.8(3) . . ?
C9 C10 C6 106.8(5) . . ?
C9 C10 H10 126.6 . . ?
C9 C10 Fe1 70.0(4) . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 P1 125.7(4) . . ?
C16 C11 P1 115.7(4) . . ?
C11 C12 C17 124.4(6) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 C17 116.1(6) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(6) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C18 121.0(5) . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C18 122.1(5) . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.6(5) . . ?
C16 C15 H15 118.2 . . ?
C11 C16 C19 122.9(5) . . ?
C15 C16 C11 118.6(5) . . ?
C15 C16 C19 118.5(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 121.3(5) . . ?
C25 C20 C21 120.4(6) . . ?
C25 C20 P1 118.3(4) . . ?
C20 C21 C26 124.9(6) . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 C26 117.2(6) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(7) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 C27 121.9(8) . . ?
C24 C23 C27 119.3(9) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 C28 124.0(5) . . ?
C24 C25 C28 117.1(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Fe2 68.7(3) . . ?
C30 C29 P2 130.8(5) . . ?
C33 C29 C30 107.3(5) . . ?
C33 C29 Fe2 68.3(3) . . ?
C33 C29 P2 121.9(4) . . ?
P2 C29 Fe2 130.0(3) . . ?
C29 C30 H30 125.9 . . ?
C29 C30 Fe2 70.3(3) . . ?
C31 C30 C29 108.2(6) . . ?
C31 C30 H30 125.9 . . ?
C31 C30 Fe2 70.1(3) . . ?
Fe2 C30 H30 125.3 . . ?
C30 C31 H31 126.0 . . ?
C30 C31 Fe2 69.4(3) . . ?
C32 C31 C30 107.9(5) . . ?
C32 C31 H31 126.0 . . ?
C32 C31 Fe2 69.0(4) . . ?
Fe2 C31 H31 127.2 . . ?
C31 C32 H32 125.6 . . ?
C31 C32 C33 108.8(5) . . ?
C31 C32 Fe2 70.5(4) . . ?
C33 C32 H32 125.6 . . ?
C33 C32 Fe2 69.5(3) . . ?
Fe2 C32 H32 126.0 . . ?
C29 C33 H33 126.2 . . ?
C29 C33 Fe2 70.8(3) . . ?
C32 C33 C29 107.7(6) . . ?
C32 C33 H33 126.2 . . ?
C32 C33 Fe2 69.5(4) . . ?
Fe2 C33 H33 125.2 . . ?
Br4 C34 Fe2 127.7(4) . . ?
C35 C34 Br4 123.3(6) . . ?
C35 C34 C38 110.5(6) . . ?
C35 C34 Fe2 71.7(4) . . ?
C38 C34 Br4 126.1(6) . . ?
C38 C34 Fe2 71.0(4) . . ?
C34 C35 H35 126.2 . . ?
C34 C35 C36 107.6(6) . . ?
C34 C35 Fe2 69.0(4) . . ?
C36 C35 H35 126.2 . . ?
C36 C35 Fe2 69.5(3) . . ?
Fe2 C35 H35 126.9 . . ?
C35 C36 H36 126.7 . . ?
C35 C36 Fe2 69.3(3) . . ?
C37 C36 C35 106.6(6) . . ?
C37 C36 H36 126.7 . . ?
C37 C36 Fe2 70.2(4) . . ?
Fe2 C36 H36 125.4 . . ?
C36 C37 H37 125.5 . . ?
C36 C37 C38 108.9(6) . . ?
C36 C37 Fe2 69.7(4) . . ?
C38 C37 H37 125.5 . . ?
C38 C37 Fe2 69.5(4) . . ?
Fe2 C37 H37 126.8 . . ?
C34 C38 C37 106.3(6) . . ?
C34 C38 H38 126.8 . . ?
C34 C38 Fe2 68.4(4) . . ?
C37 C38 H38 126.8 . . ?
C37 C38 Fe2 70.2(4) . . ?
Fe2 C38 H38 126.1 . . ?
C40 C39 C44 118.6(5) . . ?
C40 C39 P2 116.2(4) . . ?
C44 C39 P2 124.7(4) . . ?
C39 C40 C45 124.5(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 C45 115.7(5) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(5) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C46 120.6(5) . . ?
C43 C42 C41 116.9(5) . . ?
C43 C42 C46 122.5(5) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.2(5) . . ?
C44 C43 H43 118.4 . . ?
C39 C44 C47 122.9(5) . . ?
C43 C44 C39 119.4(5) . . ?
C43 C44 C47 117.6(5) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.4(5) . . ?
C49 C48 P2 122.8(4) . . ?
C53 C48 P2 117.8(4) . . ?
C48 C49 C54 124.3(5) . . ?
C50 C49 C48 119.1(5) . . ?
C50 C49 C54 116.4(5) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(6) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C55 119.6(6) . . ?
C52 C51 C50 118.1(5) . . ?
C52 C51 C55 122.3(6) . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.7(5) . . ?
C53 C52 H52 118.7 . . ?
C48 C53 C56 122.9(5) . . ?
C52 C53 C48 118.9(5) . . ?
C52 C53 C56 118.1(5) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Br3 Cu1 Br2 100.94(3) . . ?
P1 Cu1 Br2 130.81(5) . . ?
P1 Cu1 Br3 127.82(5) . . ?
Br2 Cu2 Br3 102.18(3) . . ?
P2 Cu2 Br2 135.04(5) . . ?
P2 Cu2 Br3 121.72(5) . . ?
C00G Fe1 C1 40.7(2) . . ?
C00G Fe1 C2 68.6(2) . . ?
C00G Fe1 C4 40.8(2) . . ?
C00G Fe1 C7 178.9(3) . . ?
C00G Fe1 C8 140.6(2) . . ?
C00G Fe1 C9 112.7(2) . . ?
C00G Fe1 C10 111.5(2) . . ?
C2 Fe1 C1 40.6(2) . . ?
C2 Fe1 C8 115.5(3) . . ?
C2 Fe1 C9 145.0(2) . . ?
C3 Fe1 C00G 68.1(3) . . ?
C3 Fe1 C1 68.1(2) . . ?
C3 Fe1 C2 40.8(2) . . ?
C3 Fe1 C4 40.0(3) . . ?
C3 Fe1 C7 110.8(3) . . ?
C3 Fe1 C8 142.2(3) . . ?
C3 Fe1 C9 174.2(2) . . ?
C3 Fe1 C10 134.1(2) . . ?
C4 Fe1 C1 68.2(2) . . ?
C4 Fe1 C2 68.2(3) . . ?
C4 Fe1 C8 176.2(2) . . ?
C4 Fe1 C9 137.0(3) . . ?
C4 Fe1 C10 108.2(2) . . ?
C6 Fe1 C00G 139.0(2) . . ?
C6 Fe1 C1 176.0(3) . . ?
C6 Fe1 C2 136.0(3) . . ?
C6 Fe1 C3 107.9(3) . . ?
C6 Fe1 C4 109.2(3) . . ?
C6 Fe1 C7 40.6(3) . . ?
C6 Fe1 C8 67.6(3) . . ?
C6 Fe1 C9 67.5(3) . . ?
C6 Fe1 C10 40.6(3) . . ?
C7 Fe1 C1 139.6(2) . . ?
C7 Fe1 C2 111.0(3) . . ?
C7 Fe1 C4 138.1(3) . . ?
C7 Fe1 C8 40.6(3) . . ?
C7 Fe1 C9 68.3(3) . . ?
C7 Fe1 C10 68.8(3) . . ?
C8 Fe1 C1 115.1(2) . . ?
C9 Fe1 C1 116.5(2) . . ?
C9 Fe1 C8 40.4(3) . . ?
C10 Fe1 C1 142.6(2) . . ?
C10 Fe1 C2 174.8(2) . . ?
C10 Fe1 C8 68.0(3) . . ?
C10 Fe1 C9 40.2(2) . . ?
C30 Fe2 C29 41.0(2) . . ?
C30 Fe2 C31 40.6(2) . . ?
C30 Fe2 C35 124.1(3) . . ?
C30 Fe2 C36 160.1(3) . . ?
C30 Fe2 C37 158.9(3) . . ?
C30 Fe2 C38 123.5(3) . . ?
C31 Fe2 C29 68.4(2) . . ?
C31 Fe2 C36 158.6(3) . . ?
C31 Fe2 C37 121.4(3) . . ?
C32 Fe2 C29 68.5(2) . . ?
C32 Fe2 C30 68.4(3) . . ?
C32 Fe2 C31 40.5(3) . . ?
C32 Fe2 C35 163.5(3) . . ?
C32 Fe2 C36 123.6(3) . . ?
C32 Fe2 C37 104.5(3) . . ?
C32 Fe2 C38 116.5(3) . . ?
C33 Fe2 C29 40.9(2) . . ?
C33 Fe2 C30 69.1(2) . . ?
C33 Fe2 C31 68.8(3) . . ?
C33 Fe2 C32 41.0(3) . . ?
C33 Fe2 C35 128.8(3) . . ?
C33 Fe2 C36 108.5(3) . . ?
C33 Fe2 C37 119.5(3) . . ?
C33 Fe2 C38 152.6(3) . . ?
C34 Fe2 C29 128.6(3) . . ?
C34 Fe2 C30 109.4(3) . . ?
C34 Fe2 C31 120.0(3) . . ?
C34 Fe2 C32 153.0(3) . . ?
C34 Fe2 C33 165.5(3) . . ?
C34 Fe2 C35 39.3(3) . . ?
C34 Fe2 C36 67.8(3) . . ?
C34 Fe2 C37 67.4(3) . . ?
C34 Fe2 C38 40.6(3) . . ?
C35 Fe2 C29 112.7(2) . . ?
C35 Fe2 C31 156.0(3) . . ?
C35 Fe2 C36 41.2(3) . . ?
C35 Fe2 C37 67.6(3) . . ?
C36 Fe2 C29 124.3(2) . . ?
C36 Fe2 C37 40.1(3) . . ?
C37 Fe2 C29 156.8(3) . . ?
C38 Fe2 C29 162.8(3) . . ?
C38 Fe2 C31 104.0(3) . . ?
C38 Fe2 C35 67.6(3) . . ?
C38 Fe2 C36 68.1(3) . . ?
C38 Fe2 C37 40.3(3) . . ?
C1 P1 C11 111.7(3) . . ?
C1 P1 C20 102.1(3) . . ?
C1 P1 Cu1 111.33(18) . . ?
C11 P1 Cu1 104.29(18) . . ?
C20 P1 C11 105.7(3) . . ?
C20 P1 Cu1 121.7(2) . . ?
C29 P2 C39 112.4(2) . . ?
C29 P2 C48 101.5(3) . . ?
C29 P2 Cu2 111.80(19) . . ?
C39 P2 Cu2 102.73(17) . . ?
C48 P2 C39 106.6(2) . . ?
C48 P2 Cu2 121.88(19) . . ?
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
Br1 C6 1.886(6) . ?
Br2 Cu1 2.4592(9) . ?
Br2 Cu2 2.3776(9) . ?
Br3 Cu1 2.4146(9) . ?
Br3 Cu2 2.4531(9) . ?
Br4 C34 1.881(7) . ?
C00G H00G 0.9500 . ?
C00G C1 1.434(8) . ?
C00G C4 1.427(8) . ?
C00G Fe1 2.045(6) . ?
C1 C2 1.434(8) . ?
C1 Fe1 2.077(6) . ?
C1 P1 1.815(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(8) . ?
C2 Fe1 2.058(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(9) . ?
C3 Fe1 2.044(7) . ?
C4 H4 0.9500 . ?
C4 Fe1 2.051(7) . ?
C6 C7 1.416(9) . ?
C6 C10 1.420(9) . ?
C6 Fe1 2.033(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(9) . ?
C7 Fe1 2.048(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(9) . ?
C8 Fe1 2.060(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(8) . ?
C9 Fe1 2.058(6) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.055(6) . ?
C11 C12 1.416(9) . ?
C11 C16 1.425(7) . ?
C11 P1 1.848(6) . ?
C12 C13 1.378(9) . ?
C12 C17 1.513(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(8) . ?
C14 C15 1.363(8) . ?
C14 C18 1.505(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(8) . ?
C16 C19 1.505(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.435(8) . ?
C20 C25 1.399(9) . ?
C20 P1 1.842(6) . ?
C21 C22 1.390(10) . ?
C21 C26 1.494(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C23 C24 1.390(11) . ?
C23 C27 1.529(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(8) . ?
C25 C28 1.514(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.444(8) . ?
C29 C33 1.437(8) . ?
C29 Fe2 2.074(5) . ?
C29 P2 1.807(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.426(9) . ?
C30 Fe2 2.052(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.420(11) . ?
C31 Fe2 2.061(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.431(9) . ?
C32 Fe2 2.042(6) . ?
C33 H33 0.9500 . ?
C33 Fe2 2.041(6) . ?
C34 C35 1.372(10) . ?
C34 C38 1.416(11) . ?
C34 Fe2 2.024(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.450(10) . ?
C35 Fe2 2.059(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(10) . ?
C36 Fe2 2.062(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.422(11) . ?
C37 Fe2 2.068(7) . ?
C38 H38 0.9500 . ?
C38 Fe2 2.059(6) . ?
C39 C40 1.410(8) . ?
C39 C44 1.411(7) . ?
C39 P2 1.844(5) . ?
C40 C41 1.391(7) . ?
C40 C45 1.513(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(7) . ?
C42 C43 1.390(8) . ?
C42 C46 1.501(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(8) . ?
C44 C47 1.515(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.399(8) . ?
C48 C53 1.426(7) . ?
C48 P2 1.826(5) . ?
C49 C50 1.397(8) . ?
C49 C54 1.517(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(9) . ?
C51 C52 1.370(9) . ?
C51 C55 1.507(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(8) . ?
C53 C56 1.519(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cu1 P1 2.2044(15) . ?
Cu2 P2 2.1971(15) . ?
