#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:50:28 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704214.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_7704214
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         'C92 H104 Br4 Cu4 Fe2 P4'
_chemical_formula_sum            'C92 H104 Br4 Cu4 Fe2 P4'
_chemical_formula_weight         2019.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 103.724(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8345(3)
_cell_length_b                   15.7867(4)
_cell_length_c                   25.8517(6)
_cell_measurement_reflns_used    31612
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.43
_cell_measurement_theta_min      3.31
_cell_volume                     5088.4(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
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
 1241 frames, detector distance = 60 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  0.0277
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18470
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         3.307
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_T_max  0.5485
_exptl_absorpt_correction_T_min  0.1952
_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    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+6.9554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8267
_reflns_number_total             9224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00941e2.cif
_cod_data_source_block           sv0788
_cod_depositor_comments
'Adding full bibliography for 7704207--7704214.cif.'
_cod_database_code               7704214
_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   0.540
_shelx_estimated_absorpt_t_min   0.282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C31(H31), C33(H33), C40(H40), C42(H42)
2.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), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.2763(3) 0.2032(2) 0.46687(14) 0.0460(8) Uani 1 1 d . . . . .
C2 C 0.2949(3) 0.2870(3) 0.48894(15) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.2663 0.3379 0.4717 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3629(4) 0.2808(3) 0.54054(17) 0.0579(10) Uani 1 1 d . . . . .
H3 H 0.3878 0.3268 0.5639 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3876(3) 0.1943(3) 0.55124(16) 0.0548(10) Uani 1 1 d . . . . .
H4 H 0.4307 0.1721 0.5834 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3371(3) 0.1463(3) 0.50592(14) 0.0466(8) Uani 1 1 d . . . . .
H5 H 0.3425 0.0867 0.5020 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6014(3) 0.2594(2) 0.50546(14) 0.0440(8) Uani 1 1 d . . . . .
C7 C 0.5803(3) 0.1786(2) 0.47941(15) 0.0455(8) Uani 1 1 d . . . . .
H7 H 0.6071 0.1257 0.4943 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5134(3) 0.1907(2) 0.42841(15) 0.0471(8) Uani 1 1 d . . . . .
H8 H 0.4883 0.1475 0.4029 0.057 Uiso 1 1 calc R . . . .
C9 C 0.4900(3) 0.2778(2) 0.42162(15) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.4466 0.3034 0.3907 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5425(3) 0.3211(2) 0.46918(15) 0.0480(9) Uani 1 1 d . . . . .
H10 H 0.5392 0.3802 0.4757 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1883(3) 0.2597(2) 0.36134(14) 0.0433(8) Uani 1 1 d . . . . .
C12 C 0.1312(3) 0.3342(2) 0.36731(14) 0.0465(8) Uani 1 1 d . . . . .
C13 C 0.1380(3) 0.4046(3) 0.33563(15) 0.0506(9) Uani 1 1 d . . . . .
H13 H 0.0992 0.4542 0.3401 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1982(3) 0.4054(2) 0.29810(15) 0.0503(9) Uani 1 1 d . . . . .
C15 C 0.2527(3) 0.3303(2) 0.29194(14) 0.0456(8) Uani 1 1 d . . . . .
H15 H 0.2951 0.3290 0.2664 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2471(3) 0.2578(2) 0.32165(14) 0.0423(8) Uani 1 1 d . . . . .
C17 C 0.0580(4) 0.3420(3) 0.40487(17) 0.0565(10) Uani 1 1 d . . . . .
H17A H -0.0120 0.3171 0.3884 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.0487 0.4019 0.4126 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.0895 0.3120 0.4381 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.2033(4) 0.4813(3) 0.26443(18) 0.0646(12) Uani 1 1 d . . . . .
H18A H 0.2703 0.5120 0.2787 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.1422 0.5184 0.2645 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.2008 0.4632 0.2279 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.3006(3) 0.1794(2) 0.30699(15) 0.0487(9) Uani 1 1 d . . . . .
H19A H 0.2457 0.1390 0.2892 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.3447 0.1535 0.3393 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.3461 0.1947 0.2829 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.0550(3) 0.1455(2) 0.41235(16) 0.0496(9) Uani 1 1 d . . . . .
C21 C 0.0237(4) 0.1359(3) 0.46084(17) 0.0557(10) Uani 1 1 d . . . . .
C22 C -0.0760(4) 0.1011(3) 0.4602(2) 0.0641(12) Uani 1 1 d . . . . .
H22 H -0.0953 0.0937 0.4932 0.077 Uiso 1 1 calc R . . . .
C23 C -0.1476(4) 0.0772(3) 0.4148(2) 0.0647(12) Uani 1 1 d . . . . .
C24 C -0.1189(3) 0.0897(3) 0.3670(2) 0.0578(10) Uani 1 1 d . . . . .
H24 H -0.1686 0.0750 0.3348 0.069 Uiso 1 1 calc R . . . .
C25 C -0.0202(3) 0.1230(3) 0.36443(18) 0.0524(9) Uani 1 1 d . . . . .
C26 C 0.0916(4) 0.1605(3) 0.51541(17) 0.0648(12) Uani 1 1 d . . . . .
H26A H 0.1501 0.1197 0.5265 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.0468 0.1605 0.5413 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.1215 0.2173 0.5136 0.078 Uiso 1 1 calc GR . . . .
C27 C -0.2555(4) 0.0392(3) 0.4153(3) 0.0826(17) Uani 1 1 d . . . . .
H27A H -0.3125 0.0788 0.3988 0.099 Uiso 1 1 calc GR . . . .
H27B H -0.2592 0.0282 0.4522 0.099 Uiso 1 1 calc GR . . . .
H27C H -0.2649 -0.0141 0.3953 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.0030(3) 0.1336(3) 0.31014(16) 0.0552(10) Uani 1 1 d . . . . .
H28A H 0.0003 0.1938 0.3008 0.066 Uiso 1 1 calc GR . . . .
H28B H -0.0507 0.1026 0.2836 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.0745 0.1112 0.3108 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.6315(3) 0.3523(2) 0.60384(14) 0.0428(8) Uani 1 1 d . . . . .
C30 C 0.6281(3) 0.4378(2) 0.58702(14) 0.0452(8) Uani 1 1 d . . . . .
C31 C 0.5752(3) 0.4966(2) 0.61171(15) 0.0518(9) Uani 1 1 d . . . . .
H31 H 0.5720 0.5538 0.6000 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5272(4) 0.4758(3) 0.65243(16) 0.0542(10) Uani 1 1 d . . . . .
C33 C 0.5341(3) 0.3923(3) 0.66952(15) 0.0506(9) Uani 1 1 d . . . . .
H33 H 0.5021 0.3771 0.6978 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5864(3) 0.3295(2) 0.64689(14) 0.0472(8) Uani 1 1 d . . . . .
C35 C 0.6819(3) 0.4723(2) 0.54616(15) 0.0487(9) Uani 1 1 d . . . . .
H35A H 0.7539 0.4924 0.5637 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.6397 0.5196 0.5274 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.6874 0.4277 0.5206 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.4719(5) 0.5413(3) 0.6785(2) 0.0736(13) Uani 1 1 d . . . . .
H36A H 0.4034 0.5188 0.6829 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.4589 0.5922 0.6562 0.088 Uiso 1 1 calc GR . . . .
H36C H 0.5174 0.5558 0.7135 0.088 Uiso 1 1 calc GR . . . .
C37 C 0.5965(4) 0.2437(3) 0.67252(15) 0.0528(9) Uani 1 1 d . . . . .
H37A H 0.5612 0.2014 0.6464 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.5623 0.2443 0.7026 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.6725 0.2292 0.6853 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.8214(3) 0.3126(2) 0.56569(15) 0.0468(8) Uani 1 1 d . . . . .
C39 C 0.8559(3) 0.3267(3) 0.51824(16) 0.0506(9) Uani 1 1 d . . . . .
C40 C 0.9538(4) 0.3663(3) 0.52119(18) 0.0561(10) Uani 1 1 d . . . . .
H40 H 0.9750 0.3769 0.4890 0.067 Uiso 1 1 calc R . . . .
C41 C 1.0222(4) 0.3913(3) 0.56871(18) 0.0568(10) Uani 1 1 d . . . . .
C42 C 0.9896(3) 0.3732(3) 0.61505(17) 0.0544(10) Uani 1 1 d . . . . .
H42 H 1.0360 0.3877 0.6483 0.065 Uiso 1 1 calc R . . . .
C43 C 0.8926(3) 0.3352(2) 0.61497(16) 0.0510(9) Uani 1 1 d . . . . .
C44 C 0.7932(4) 0.3017(3) 0.46335(16) 0.0565(10) Uani 1 1 d . . . . .
H44A H 0.7666 0.2437 0.4643 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.8398 0.3048 0.4384 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.7324 0.3404 0.4517 0.068 Uiso 1 1 calc GR . . . .
C45 C 1.1280(4) 0.4341(3) 0.5701(2) 0.0720(13) Uani 1 1 d . . . . .
H45A H 1.1377 0.4819 0.5950 0.086 Uiso 1 1 calc GR . . . .
H45B H 1.1283 0.4549 0.5344 0.086 Uiso 1 1 calc GR . . . .
H45C H 1.1865 0.3935 0.5817 0.086 Uiso 1 1 calc GR . . . .
C46 C 0.8691(4) 0.3163(3) 0.66825(15) 0.0549(10) Uani 1 1 d . . . . .
H46A H 0.8094 0.3518 0.6730 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.9328 0.3285 0.6966 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.8498 0.2565 0.6697 0.066 Uiso 1 1 calc GR . . . .
Br1 Br 0.41922(3) -0.02568(2) 0.40645(2) 0.05385(13) Uani 1 1 d . . . . .
Br2 Br 0.86939(4) 0.07204(3) 0.65764(2) 0.06562(16) Uani 1 1 d . . . . .
Cu1 Cu 0.24747(5) 0.04218(3) 0.38363(2) 0.04674(15) Uani 1 1 d . . . . .
Cu2 Cu 0.71230(5) 0.14050(3) 0.60642(2) 0.04729(15) Uani 1 1 d . . . . .
Fe1 Fe 0.43842(5) 0.23338(4) 0.48577(2) 0.04421(16) Uani 1 1 d . . . . .
P1 P 0.19226(8) 0.16710(6) 0.40487(4) 0.0430(2) Uani 1 1 d . . . . .
P2 P 0.69132(8) 0.26811(6) 0.57078(4) 0.0431(2) 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
C2 C1 Fe1 68.4(2) . . ?
C2 C1 P1 130.8(3) . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 Fe1 68.3(2) . . ?
C5 C1 P1 122.6(3) . . ?
P1 C1 Fe1 129.6(2) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 Fe1 70.8(2) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Fe1 69.5(2) . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 Fe1 70.0(2) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Fe1 70.1(2) . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.4(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Fe1 69.6(2) . . ?
Fe1 C4 H4 126.9 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Fe1 70.9(2) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe1 69.9(2) . . ?
Fe1 C5 H5 124.9 . . ?
C7 C6 C10 106.5(3) . . ?
C7 C6 Fe1 69.0(2) . . ?
C7 C6 P2 120.8(3) . . ?
C10 C6 Fe1 68.3(2) . . ?
C10 C6 P2 132.6(3) . . ?
P2 C6 Fe1 128.8(2) . . ?
C6 C7 H7 125.5 . . ?
C6 C7 Fe1 70.3(2) . . ?
C8 C7 C6 109.0(3) . . ?
C8 C7 H7 125.5 . . ?
C8 C7 Fe1 70.3(2) . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 69.4(2) . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe1 70.5(2) . . ?
C10 C9 H9 125.8 . . ?
C10 C9 Fe1 69.2(2) . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 H10 126.1 . . ?
C6 C10 Fe1 70.8(2) . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 Fe1 69.9(2) . . ?
Fe1 C10 H10 124.8 . . ?
C12 C11 P1 122.3(3) . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 P1 119.1(3) . . ?
C11 C12 C17 123.8(3) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 C17 116.6(3) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 116.7(4) . . ?
C13 C14 C18 121.9(4) . . ?
C15 C14 C18 121.3(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(4) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C19 123.7(3) . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 C19 116.8(3) . . ?
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 C25 117.9(4) . . ?
C21 C20 P1 126.3(3) . . ?
C25 C20 P1 114.9(3) . . ?
C20 C21 C26 125.0(4) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 C26 115.8(4) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.4(4) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 117.5(4) . . ?
C22 C23 C27 122.3(5) . . ?
C24 C23 C27 120.2(5) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.4(5) . . ?
C25 C24 H24 118.8 . . ?
C20 C25 C28 122.6(4) . . ?
C24 C25 C20 119.4(4) . . ?
C24 C25 C28 118.0(4) . . ?
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 C34 119.7(3) . . ?
C30 C29 P2 122.1(3) . . ?
C34 C29 P2 118.2(3) . . ?
C29 C30 C35 125.4(4) . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 C35 116.0(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 123.1(4) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 C36 121.5(4) . . ?
C33 C32 C36 120.9(4) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.7(4) . . ?
C34 C33 H33 118.6 . . ?
C29 C34 C37 124.6(4) . . ?
C33 C34 C29 118.2(4) . . ?
C33 C34 C37 117.0(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.0(4) . . ?
C39 C38 P2 126.6(3) . . ?
C43 C38 P2 115.5(3) . . ?
C38 C39 C44 124.5(4) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 C44 116.3(4) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(4) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C42 116.6(4) . . ?
C40 C41 C45 121.6(4) . . ?
C42 C41 C45 121.7(4) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(4) . . ?
C43 C42 H42 118.5 . . ?
C38 C43 C46 122.9(4) . . ?
C42 C43 C38 119.7(4) . . ?
C42 C43 C46 117.4(4) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cu1 Br1 Cu2 74.50(2) . 3_656 ?
Cu2 Br2 Cu1 74.94(2) . 3_656 ?
Br1 Cu1 Br2 102.29(2) . 3_656 ?
Br1 Cu1 Cu2 53.530(18) . 3_656 ?
Br2 Cu1 Cu2 52.012(18) 3_656 3_656 ?
P1 Cu1 Br1 131.98(4) . . ?
P1 Cu1 Br2 124.89(4) . 3_656 ?
P1 Cu1 Cu2 156.53(4) . 3_656 ?
Br1 Cu2 Cu1 51.975(18) 3_656 3_656 ?
Br2 Cu2 Br1 101.80(2) . 3_656 ?
Br2 Cu2 Cu1 53.045(18) . 3_656 ?
P2 Cu2 Br1 127.48(4) . 3_656 ?
P2 Cu2 Br2 130.36(4) . . ?
P2 Cu2 Cu1 159.61(4) . 3_656 ?
C2 Fe1 C1 40.79(15) . . ?
C2 Fe1 C4 67.99(16) . . ?
C2 Fe1 C6 140.69(16) . . ?
C2 Fe1 C7 177.72(15) . . ?
C2 Fe1 C8 137.88(15) . . ?
C2 Fe1 C9 110.94(16) . . ?
C3 Fe1 C1 68.46(16) . . ?
C3 Fe1 C2 40.50(16) . . ?
C3 Fe1 C4 40.51(18) . . ?
C3 Fe1 C5 68.54(18) . . ?
C3 Fe1 C6 112.01(16) . . ?
C3 Fe1 C7 141.77(16) . . ?
C3 Fe1 C8 177.31(17) . . ?
C3 Fe1 C9 137.23(18) . . ?
C3 Fe1 C10 109.84(18) . . ?
C4 Fe1 C1 68.12(16) . . ?
C4 Fe1 C6 110.95(16) . . ?
C4 Fe1 C7 113.65(16) . . ?
C4 Fe1 C8 142.16(17) . . ?
C4 Fe1 C9 177.46(17) . . ?
C5 Fe1 C1 40.80(14) . . ?
C5 Fe1 C2 68.58(16) . . ?
C5 Fe1 C4 40.51(16) . . ?
C5 Fe1 C6 137.46(14) . . ?
C5 Fe1 C7 111.50(15) . . ?
C5 Fe1 C8 113.38(16) . . ?
C5 Fe1 C9 141.62(15) . . ?
C6 Fe1 C1 178.11(15) . . ?
C7 Fe1 C1 137.85(15) . . ?
C7 Fe1 C6 40.73(14) . . ?
C7 Fe1 C8 39.87(15) . . ?
C8 Fe1 C1 111.61(15) . . ?
C8 Fe1 C6 68.01(15) . . ?
C9 Fe1 C1 112.70(15) . . ?
C9 Fe1 C6 68.29(15) . . ?
C9 Fe1 C7 67.50(15) . . ?
C9 Fe1 C8 40.11(15) . . ?
C10 Fe1 C1 140.89(15) . . ?
C10 Fe1 C2 111.61(17) . . ?
C10 Fe1 C4 137.01(17) . . ?
C10 Fe1 C5 177.45(15) . . ?
C10 Fe1 C6 40.89(14) . . ?
C10 Fe1 C7 68.42(15) . . ?
C10 Fe1 C8 68.30(15) . . ?
C10 Fe1 C9 40.89(15) . . ?
C1 P1 C11 102.53(17) . . ?
C1 P1 C20 110.46(19) . . ?
C1 P1 Cu1 110.17(13) . . ?
C11 P1 C20 108.79(17) . . ?
C11 P1 Cu1 121.46(13) . . ?
C20 P1 Cu1 103.36(13) . . ?
C6 P2 C29 104.11(16) . . ?
C6 P2 C38 110.48(18) . . ?
C6 P2 Cu2 107.93(12) . . ?
C29 P2 C38 103.99(17) . . ?
C29 P2 Cu2 119.23(12) . . ?
C38 P2 Cu2 110.79(12) . . ?
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 1.437(5) . ?
C1 C5 1.436(5) . ?
C1 Fe1 2.077(4) . ?
C1 P1 1.799(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(6) . ?
C2 Fe1 2.046(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(6) . ?
C3 Fe1 2.038(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(6) . ?
C4 Fe1 2.048(4) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.043(4) . ?
C6 C7 1.437(5) . ?
C6 C10 1.437(5) . ?
C6 Fe1 2.073(4) . ?
C6 P2 1.811(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(5) . ?
C7 Fe1 2.057(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(5) . ?
C8 Fe1 2.063(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(5) . ?
C9 Fe1 2.050(4) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.040(4) . ?
C11 C12 1.414(5) . ?
C11 C16 1.411(5) . ?
C11 P1 1.838(4) . ?
C12 C13 1.394(5) . ?
C12 C17 1.508(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C14 C15 1.405(6) . ?
C14 C18 1.491(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 C19 1.507(5) . ?
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 1.413(6) . ?
C20 C25 1.423(6) . ?
C20 P1 1.849(4) . ?
C21 C22 1.389(7) . ?
C21 C26 1.522(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(7) . ?
C23 C24 1.385(7) . ?
C23 C27 1.513(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 C28 1.512(6) . ?
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 1.415(5) . ?
C29 C34 1.418(5) . ?
C29 P2 1.843(4) . ?
C30 C31 1.391(6) . ?
C30 C35 1.496(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C32 C33 1.386(6) . ?
C32 C36 1.503(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(6) . ?
C34 C37 1.500(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.417(6) . ?
C38 C43 1.425(5) . ?
C38 P2 1.845(4) . ?
C39 C40 1.389(6) . ?
C39 C44 1.509(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.389(6) . ?
C41 C45 1.509(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 C46 1.508(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Br1 Cu1 2.3954(7) . ?
Br1 Cu2 2.4454(7) 3_656 ?
Br2 Cu1 2.4248(7) 3_656 ?
Br2 Cu2 2.3915(7) . ?
Cu1 Br2 2.4248(7) 3_656 ?
Cu1 Cu2 2.9302(8) 3_656 ?
Cu1 P1 2.2084(11) . ?
Cu2 Br1 2.4453(7) 3_656 ?
Cu2 Cu1 2.9302(8) 3_656 ?
Cu2 P2 2.2050(10) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.474 0.750 617.6 146.2 ?
2 -0.250 -0.135 0.250 617.6 146.2 ?
