#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:06:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303725 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718903.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_7718903
loop_
_publ_author_name
'Anzai, Togo'
'Sugamata, Koh'
'Morisako, Shogo'
'Sasamori, Takahiro'
_publ_section_title
;
 Structural characterization of a dicoordinated bis(ferrocenyl)aluminum
 cation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10667
_journal_page_last               10672
_journal_paper_doi               10.1039/d5dt00966a
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C76 H98 Cl Fe2 Ga, 0.5 (C6 H14)'
_chemical_formula_sum            'C79 H105 Cl Fe2 Ga'
_chemical_formula_weight         1271.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2myr4h
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 142.351(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.557(4)
_cell_length_b                   11.1345(2)
_cell_length_c                   24.701(2)
_cell_measurement_reflns_used    31852
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.2190
_cell_measurement_theta_min      1.9980
_cell_volume                     6981(3)
_computing_cell_refinement
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       prism
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 6028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         17778
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0530
_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)+(0.0627P)²+14.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                15213
_reflns_number_total             17778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           sFc_migFc_GaCl
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_original_cell_volume        6981(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7718903
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_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
Ga1 Ga 0.68343(2) 0.35282(5) 0.66021(3) 0.01707(12) Uani 1 1 d . . . . .
Cl1 Cl 0.62804(6) 0.24525(12) 0.53950(9) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.75077(19) 0.2859(4) 0.7696(3) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.7657(2) 0.2779(4) 0.8457(3) 0.0145(9) Uani 1 1 d . . . . .
C3 C 0.8174(2) 0.2279(4) 0.9172(3) 0.0183(10) Uani 1 1 d . . . . .
H1 H 0.836670 0.211748 0.974966 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8352(2) 0.2065(4) 0.8873(3) 0.0181(10) Uani 1 1 d . . . . .
H2 H 0.868347 0.173576 0.921722 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7948(2) 0.2426(4) 0.7970(3) 0.0160(9) Uani 1 1 d . . . . .
C6 C 0.73322(19) 0.3247(4) 0.8467(3) 0.0156(9) Uani 1 1 d . . . . .
C7 C 0.7540(2) 0.4077(4) 0.9103(3) 0.0165(9) Uani 1 1 d . . . . .
H3 H 0.790497 0.426222 0.957102 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7229(2) 0.4646(4) 0.9075(3) 0.0194(10) Uani 1 1 d . . . . .
C9 C 0.6697(2) 0.4343(5) 0.8385(4) 0.0197(10) Uani 1 1 d . . . . .
H4 H 0.647986 0.472297 0.835761 0.024 Uiso 1 1 calc R U . . .
C10 C 0.64685(19) 0.3503(5) 0.7729(3) 0.0189(9) Uani 1 1 d . . . . .
C11 C 0.6797(2) 0.2960(4) 0.7789(3) 0.0179(10) Uani 1 1 d . . . . .
H5 H 0.665387 0.237864 0.735821 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7472(2) 0.5597(5) 0.9772(4) 0.0249(11) Uani 1 1 d . . . . .
C13 C 0.7639(3) 0.6676(6) 0.9652(5) 0.0404(16) Uani 1 1 d . . . . .
H6 H 0.788478 0.640965 0.969745 0.061 Uiso 1 1 calc R U . . .
H7 H 0.732766 0.703488 0.906722 0.061 Uiso 1 1 calc R U . . .
H8 H 0.781190 0.727244 1.011309 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7091(3) 0.6027(7) 0.9699(5) 0.0410(16) Uani 1 1 d . . . . .
H9 H 0.698049 0.534368 0.977505 0.062 Uiso 1 1 calc R U . . .
H10 H 0.726526 0.662592 1.016026 0.062 Uiso 1 1 calc R U . . .
H11 H 0.678101 0.638836 0.911439 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7958(3) 0.5073(7) 1.0700(4) 0.0416(16) Uani 1 1 d . . . . .
H12 H 0.820802 0.479109 1.075943 0.062 Uiso 1 1 calc R U . . .
H13 H 0.812444 0.569456 1.114459 0.062 Uiso 1 1 calc R U . . .
H14 H 0.785153 0.439903 1.078884 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5882(2) 0.3235(5) 0.6979(4) 0.0254(12) Uani 1 1 d . . . . .
C17 C 0.5572(3) 0.4386(7) 0.6449(5) 0.0425(16) Uani 1 1 d . . . . .
H15 H 0.519399 0.421768 0.596365 0.064 Uiso 1 1 calc R U . . .
H16 H 0.566399 0.499992 0.683900 0.064 Uiso 1 1 calc R U . . .
H17 H 0.566120 0.467849 0.620380 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5750(3) 0.2772(6) 0.7374(5) 0.0363(14) Uani 1 1 d . . . . .
H18 H 0.537272 0.259666 0.689372 0.054 Uiso 1 1 calc R U . . .
H19 H 0.595159 0.203772 0.771369 0.054 Uiso 1 1 calc R U . . .
H20 H 0.584293 0.338507 0.776493 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5705(3) 0.2280(7) 0.6335(5) 0.0441(17) Uani 1 1 d . . . . .
H21 H 0.532531 0.214453 0.586664 0.066 Uiso 1 1 calc R U . . .
H22 H 0.578232 0.255709 0.606971 0.066 Uiso 1 1 calc R U . . .
H23 H 0.589410 0.152874 0.665643 0.066 Uiso 1 1 calc R U . . .
C20 C 0.80098(19) 0.2476(4) 0.7456(3) 0.0159(9) Uani 1 1 d . . . . .
C21 C 0.7634(2) 0.2067(4) 0.6595(3) 0.0166(9) Uani 1 1 d . . . . .
H24 H 0.731956 0.171415 0.630964 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7709(2) 0.2161(5) 0.6135(3) 0.0182(10) Uani 1 1 d . . . . .
C23 C 0.8166(2) 0.2728(5) 0.6565(3) 0.0202(10) Uani 1 1 d . . . . .
H25 H 0.821866 0.281650 0.625578 0.024 Uiso 1 1 calc R U . . .
C24 C 0.85501(19) 0.3169(4) 0.7425(3) 0.0166(9) Uani 1 1 d . . . . .
C25 C 0.84663(19) 0.3024(4) 0.7865(3) 0.0162(9) Uani 1 1 d . . . . .
H26 H 0.872474 0.330471 0.845690 0.019 Uiso 1 1 calc R U . . .
C26 C 0.7299(2) 0.1647(5) 0.5199(3) 0.0220(11) Uani 1 1 d . . . . .
C27 C 0.7143(2) 0.0382(5) 0.5166(4) 0.0305(13) Uani 1 1 d . . . . .
H27 H 0.745392 -0.013863 0.557475 0.046 Uiso 1 1 calc R U . . .
H28 H 0.699763 0.040769 0.534004 0.046 Uiso 1 1 calc R U . . .
H29 H 0.687673 0.006578 0.456209 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7504(3) 0.1590(8) 0.4892(5) 0.0464(19) Uani 1 1 d . . . . .
H30 H 0.760665 0.239644 0.490907 0.070 Uiso 1 1 calc R U . . .
H31 H 0.781116 0.105635 0.528482 0.070 Uiso 1 1 calc R U . . .
H32 H 0.722722 0.127950 0.428441 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6811(3) 0.2446(5) 0.4560(4) 0.0319(13) Uani 1 1 d . . . . .
H33 H 0.690644 0.326187 0.457580 0.048 Uiso 1 1 calc R U . . .
H34 H 0.654530 0.212382 0.395743 0.048 Uiso 1 1 calc R U . . .
H35 H 0.666620 0.246573 0.473538 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9039(2) 0.3819(5) 0.7869(3) 0.0225(10) Uani 1 1 d . U . . .
C31 C 0.8959(6) 0.5110(15) 0.7797(11) 0.036(3) Uani 0.5 1 d . U P A 1
H36 H 0.863887 0.532965 0.717243 0.054 Uiso 0.5 1 calc R U P A 1
H37 H 0.892239 0.534483 0.812873 0.054 Uiso 0.5 1 calc R U P A 1
H38 H 0.926233 0.552470 0.804199 0.054 Uiso 0.5 1 calc R U P A 1
C32 C 0.9522(5) 0.3402(16) 0.8805(9) 0.041(3) Uani 0.5 1 d . U P A 1
H39 H 0.955506 0.252849 0.881273 0.061 Uiso 0.5 1 calc R U P A 1
H40 H 0.983310 0.379140 0.906467 0.061 Uiso 0.5 1 calc R U P A 1
H41 H 0.949316 0.361153 0.915142 0.061 Uiso 0.5 1 calc R U P A 1
C33 C 0.9147(5) 0.3480(14) 0.7392(9) 0.031(2) Uani 0.5 1 d . U P A 1
H42 H 0.920168 0.261202 0.743343 0.046 Uiso 0.5 1 calc R U P A 1
H43 H 0.884309 0.371778 0.676733 0.046 Uiso 0.5 1 calc R U P A 1
H44 H 0.946163 0.390419 0.768425 0.046 Uiso 0.5 1 calc R U P A 1
C34 C 0.8865(6) 0.5084(14) 0.7439(9) 0.028(3) Uani 0.5 1 d . U P A 2
H45 H 0.868433 0.550519 0.749410 0.042 Uiso 0.5 1 calc R U P A 2
H46 H 0.917531 0.554449 0.774210 0.042 Uiso 0.5 1 calc R U P A 2
H47 H 0.862455 0.499870 0.681126 0.042 Uiso 0.5 1 calc R U P A 2
C35 C 0.9442(5) 0.4110(15) 0.8879(8) 0.036(3) Uani 0.5 1 d . U P A 2
H48 H 0.926379 0.457872 0.892309 0.054 Uiso 0.5 1 calc R U P A 2
H49 H 0.957272 0.335713 0.920916 0.054 Uiso 0.5 1 calc R U P A 2
H50 H 0.973844 0.457257 0.912895 0.054 Uiso 0.5 1 calc R U P A 2
C36 C 0.9314(5) 0.3115(13) 0.7819(10) 0.034(3) Uani 0.5 1 d . U P A 2
H51 H 0.962555 0.355827 0.810967 0.051 Uiso 0.5 1 calc R U P A 2
H52 H 0.942407 0.234206 0.811755 0.051 Uiso 0.5 1 calc R U P A 2
H53 H 0.907729 0.297641 0.719627 0.051 Uiso 0.5 1 calc R U P A 2
Fe1 Fe 0.76752(3) 0.11180(6) 0.81169(4) 0.01576(14) Uani 1 1 d . . . . .
C37 C 0.7006(2) 0.0146(5) 0.7108(4) 0.0297(13) Uani 1 1 d . . . . .
H54 H 0.667391 0.046094 0.656038 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7190(2) -0.0011(5) 0.7892(4) 0.0282(12) Uani 1 1 d . . . . .
H55 H 0.700055 0.017736 0.796016 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7704(3) -0.0496(5) 0.8552(4) 0.0303(13) Uani 1 1 d . . . . .
H56 H 0.792230 -0.068341 0.914307 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7838(3) -0.0652(5) 0.8179(4) 0.0292(13) Uani 1 1 d . . . . .
H57 H 0.815975 -0.097032 0.847235 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7409(3) -0.0252(5) 0.7294(4) 0.0312(14) Uani 1 1 d . . . . .
H58 H 0.739256 -0.025038 0.688799 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6554(2) 0.5040(5) 0.6441(4) 0.0179(10) Uani 1 1 d . . . . .
C43 C 0.6099(2) 0.5596(5) 0.5597(4) 0.0230(11) Uani 1 1 d . . . . .
H59 H 0.580573 0.518976 0.505323 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6165(2) 0.6852(5) 0.5718(4) 0.0271(13) Uani 1 1 d . . . . .
H60 H 0.591985 0.743611 0.526783 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6648(3) 0.7094(5) 0.6605(5) 0.0310(14) Uani 1 1 d . . . . .
H61 H 0.678808 0.786987 0.686175 0.037 Uiso 1 1 calc R U . . .
C46 C 0.6895(2) 0.5986(5) 0.7061(3) 0.0209(10) Uani 1 1 d . . . . .
H62 H 0.722930 0.589201 0.767348 0.025 Uiso 1 1 calc R U . . .
Fe2 Fe 0.67561(2) 0.60954(6) 0.60553(4) 0.01397(14) Uani 1 1 d . . . . .
C47 C 0.65662(19) 0.6493(4) 0.5021(3) 0.0143(9) Uani 1 1 d . . . . .
C48 C 0.69935(19) 0.7213(4) 0.5763(3) 0.0135(9) Uani 1 1 d . . . . .
H63 H 0.699420 0.806594 0.577823 0.016 Uiso 1 1 calc R U . . .
C49 C 0.74222(19) 0.6457(4) 0.6481(3) 0.0146(9) Uani 1 1 d . . . . .
C50 C 0.72542(19) 0.5251(4) 0.6180(3) 0.0155(9) Uani 1 1 d . . . . .
H64 H 0.745799 0.455266 0.652245 0.019 Uiso 1 1 calc R U . . .
C51 C 0.6731(2) 0.5267(4) 0.5283(3) 0.0156(9) Uani 1 1 d . . . . .
H65 H 0.652618 0.458268 0.491825 0.019 Uiso 1 1 calc R U . . .
C52 C 0.60313(19) 0.6900(5) 0.4154(3) 0.0164(9) Uani 1 1 d . . . . .
C53 C 0.5872(2) 0.8073(5) 0.4034(3) 0.0186(10) Uani 1 1 d . . . . .
H66 H 0.611977 0.863843 0.449863 0.022 Uiso 1 1 calc R U . . .
C54 C 0.53582(19) 0.8442(5) 0.3249(3) 0.0190(9) Uani 1 1 d . . . . .
C55 C 0.5010(2) 0.7614(5) 0.2575(3) 0.0193(10) Uani 1 1 d . . . . .
H67 H 0.466021 0.786198 0.202993 0.023 Uiso 1 1 calc R U . . .
C56 C 0.5153(2) 0.6417(5) 0.2666(3) 0.0196(10) Uani 1 1 d . . . . .
C57 C 0.56702(19) 0.6087(5) 0.3464(3) 0.0176(9) Uani 1 1 d . . . . .
H68 H 0.577903 0.528502 0.354019 0.021 Uiso 1 1 calc R U . . .
C58 C 0.5200(2) 0.9737(5) 0.3177(4) 0.0233(11) Uani 1 1 d . . . . .
C59 C 0.4620(2) 0.9982(6) 0.2280(4) 0.0351(14) Uani 1 1 d . . . . .
H69 H 0.439913 0.941750 0.218860 0.053 Uiso 1 1 calc R U . . .
H70 H 0.453174 1.080593 0.226792 0.053 Uiso 1 1 calc R U . . .
H71 H 0.455686 0.987897 0.180692 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5290(3) 0.9938(6) 0.3905(4) 0.0336(14) Uani 1 1 d . . . . .
H72 H 0.566075 0.978505 0.448585 0.050 Uiso 1 1 calc R U . . .
H73 H 0.520149 1.076961 0.387980 0.050 Uiso 1 1 calc R U . . .
H74 H 0.506607 0.938895 0.381368 0.050 Uiso 1 1 calc R U . . .
C61 C 0.5532(3) 1.0633(5) 0.3296(4) 0.0330(14) Uani 1 1 d . . . . .
H75 H 0.590679 1.049206 0.386851 0.050 Uiso 1 1 calc R U . . .
H76 H 0.546430 1.052626 0.281783 0.050 Uiso 1 1 calc R U . . .
H77 H 0.543918 1.145323 0.327882 0.050 Uiso 1 1 calc R U . . .
C62 C 0.4748(2) 0.5528(5) 0.1900(4) 0.0248(11) Uani 1 1 d . . . . .
C63 C 0.4619(3) 0.5876(6) 0.1141(4) 0.0348(14) Uani 1 1 d . . . . .
H78 H 0.448833 0.670386 0.095694 0.052 Uiso 1 1 calc R U . . .
H79 H 0.493734 0.581156 0.134281 0.052 Uiso 1 1 calc R U . . .
H80 H 0.434788 0.533373 0.063765 0.052 Uiso 1 1 calc R U . . .
C64 C 0.4244(2) 0.5586(6) 0.1569(4) 0.0373(15) Uani 1 1 d . . . . .
H81 H 0.410855 0.640989 0.138882 0.056 Uiso 1 1 calc R U . . .
H82 H 0.397895 0.504647 0.106032 0.056 Uiso 1 1 calc R U . . .
H83 H 0.432222 0.533778 0.204490 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4950(2) 0.4240(6) 0.2175(4) 0.0350(14) Uani 1 1 d . . . . .
H84 H 0.467950 0.370459 0.166660 0.053 Uiso 1 1 calc R U . . .
H85 H 0.526966 0.418313 0.237928 0.053 Uiso 1 1 calc R U . . .
H86 H 0.503114 0.400257 0.265572 0.053 Uiso 1 1 calc R U . . .
C66 C 0.79500(18) 0.6861(4) 0.7357(3) 0.0138(9) Uani 1 1 d . . . . .
C67 C 0.82027(19) 0.7765(4) 0.7402(3) 0.0162(9) Uani 1 1 d . . . . .
H87 H 0.802544 0.813351 0.687105 0.019 Uiso 1 1 calc R U . . .
C68 C 0.87084(19) 0.8137(4) 0.8208(3) 0.0146(9) Uani 1 1 d . . . . .
C69 C 0.89529(19) 0.7581(4) 0.8977(3) 0.0159(9) Uani 1 1 d . . . . .
H88 H 0.930013 0.781955 0.953443 0.019 Uiso 1 1 calc R U . . .
C70 C 0.87057(19) 0.6692(4) 0.8953(3) 0.0161(9) Uani 1 1 d . . . . .
C71 C 0.82049(19) 0.6323(4) 0.8130(3) 0.0172(10) Uani 1 1 d . . . . .
H89 H 0.803503 0.569521 0.809731 0.021 Uiso 1 1 calc R U . . .
C72 C 0.9013(2) 0.9068(5) 0.8290(3) 0.0194(10) Uani 1 1 d . . . . .
C73 C 0.8675(2) 0.9654(5) 0.7400(4) 0.0267(12) Uani 1 1 d . . . . .
H90 H 0.837214 1.005272 0.716474 0.040 Uiso 1 1 calc R U . . .
H91 H 0.888600 1.024736 0.748432 0.040 Uiso 1 1 calc R U . . .
H92 H 0.855027 0.903704 0.698176 0.040 Uiso 1 1 calc R U . . .
C74 C 0.9209(2) 1.0068(5) 0.8930(4) 0.0265(12) Uani 1 1 d . . . . .
H93 H 0.890669 1.045766 0.870075 0.040 Uiso 1 1 calc R U . . .
H94 H 0.943805 0.972012 0.951367 0.040 Uiso 1 1 calc R U . . .
H95 H 0.940723 1.066290 0.898462 0.040 Uiso 1 1 calc R U . . .
C75 C 0.9479(2) 0.8456(6) 0.8640(4) 0.0245(11) Uani 1 1 d . . . . .
H96 H 0.967843 0.904887 0.869461 0.037 Uiso 1 1 calc R U . . .
H97 H 0.970857 0.810459 0.922222 0.037 Uiso 1 1 calc R U . . .
H98 H 0.935171 0.782161 0.822820 0.037 Uiso 1 1 calc R U . . .
C76 C 0.89670(19) 0.6173(6) 0.9812(3) 0.0213(9) Uani 1 1 d . U . . .
C77 C 0.8688(4) 0.6684(10) 0.9930(6) 0.042(2) Uani 0.789(9) 1 d . U P B 1
H99 H 0.870665 0.756297 0.994446 0.064 Uiso 0.789(9) 1 calc R U P B 1
H100 H 0.831851 0.643049 0.943441 0.064 Uiso 0.789(9) 1 calc R U P B 1
H101 H 0.885873 0.639036 1.048753 0.064 Uiso 0.789(9) 1 calc R U P B 1
C78 C 0.8950(4) 0.4804(8) 0.9785(5) 0.045(2) Uani 0.789(9) 1 d . U P B 1
H102 H 0.913351 0.450363 0.970807 0.068 Uiso 0.789(9) 1 calc R U P B 1
H103 H 0.912259 0.449468 1.034130 0.068 Uiso 0.789(9) 1 calc R U P B 1
H104 H 0.858237 0.453480 0.928817 0.068 Uiso 0.789(9) 1 calc R U P B 1
C79 C 0.9555(3) 0.6495(8) 1.0642(5) 0.0318(18) Uani 0.789(9) 1 d . U P B 1
H105 H 0.974527 0.617294 1.058192 0.048 Uiso 0.789(9) 1 calc R U P B 1
H106 H 0.959479 0.737031 1.070476 0.048 Uiso 0.789(9) 1 calc R U P B 1
H107 H 0.969963 0.614725 1.116721 0.048 Uiso 0.789(9) 1 calc R U P B 1
C80 C 0.9010(15) 0.720(3) 1.027(2) 0.043(6) Uani 0.211(9) 1 d . U P B 2
H108 H 0.866010 0.753687 0.986840 0.065 Uiso 0.211(9) 1 calc R U P B 2
H109 H 0.915692 0.689765 1.080600 0.065 Uiso 0.211(9) 1 calc R U P B 2
H110 H 0.924227 0.781896 1.043022 0.065 Uiso 0.211(9) 1 calc R U P B 2
C81 C 0.8609(12) 0.521(3) 0.9608(18) 0.034(5) Uani 0.211(9) 1 d . U P B 2
H111 H 0.827189 0.557218 0.925878 0.051 Uiso 0.211(9) 1 calc R U P B 2
H112 H 0.854758 0.454796 0.927059 0.051 Uiso 0.211(9) 1 calc R U P B 2
H113 H 0.878390 0.489706 1.016506 0.051 Uiso 0.211(9) 1 calc R U P B 2
C82 C 0.9453(11) 0.558(3) 1.0323(19) 0.033(5) Uani 0.211(9) 1 d . U P B 2
H114 H 0.938279 0.493515 0.996912 0.049 Uiso 0.211(9) 1 calc R U P B 2
H115 H 0.969657 0.616249 1.048552 0.049 Uiso 0.211(9) 1 calc R U P B 2
H116 H 0.961122 0.524119 1.086130 0.049 Uiso 0.211(9) 1 calc R U P B 2
C83 C 0.5976(9) 0.835(3) 0.6980(16) 0.065(5) Uani 0.5 1 d . U P C -1
H117 H 0.617353 0.775906 0.745766 0.097 Uiso 0.5 1 calc R U P C -1
H118 H 0.620254 0.867229 0.699690 0.097 Uiso 0.5 1 calc R U P C -1
H119 H 0.585709 0.900122 0.705801 0.097 Uiso 0.5 1 calc R U P C -1
C84 C 0.5490(8) 0.7726(17) 0.6072(13) 0.046(4) Uani 0.5 1 d . U P C -1
H120 H 0.561006 0.705620 0.599996 0.056 Uiso 0.5 1 calc R U P C -1
H121 H 0.526439 0.738533 0.606111 0.056 Uiso 0.5 1 calc R U P C -1
C85 C 0.5171(6) 0.8591(17) 0.5314(10) 0.051(3) Uani 0.5 1 d . U P C -1
H122 H 0.540038 0.900733 0.535534 0.062 Uiso 0.5 1 calc R U P C -1
H123 H 0.500508 0.920114 0.532919 0.062 Uiso 0.5 1 calc R U P C -1
C86 C 0.4718(9) 0.782(2) 0.4393(15) 0.055(4) Uani 0.5 1 d . U P C -1
H124 H 0.488302 0.739330 0.430433 0.066 Uiso 0.5 1 calc R U P C -1
H125 H 0.457643 0.720019 0.445445 0.066 Uiso 0.5 1 calc R U P C -1
C87 C 0.4277(8) 0.855(2) 0.3602(16) 0.061(4) Uani 0.5 1 d . U P C -1
H126 H 0.441514 0.923009 0.356897 0.074 Uiso 0.5 1 calc R U P C -1
H127 H 0.407491 0.888650 0.364081 0.074 Uiso 0.5 1 calc R U P C -1
C88 C 0.3926(10) 0.7790(19) 0.2792(17) 0.066(5) Uani 0.5 1 d . U P C -1
H128 H 0.363235 0.827596 0.226546 0.099 Uiso 0.5 1 calc R U P C -1
H129 H 0.412669 0.746756 0.275401 0.099 Uiso 0.5 1 calc R U P C -1
H130 H 0.378734 0.712486 0.282567 0.099 Uiso 0.5 1 calc R U P C -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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
C42 Ga1 C1 127.2(2) . . ?
C42 Ga1 Cl1 113.08(17) . . ?
C1 Ga1 Cl1 119.59(15) . . ?
C5 C1 C2 106.9(4) . . ?
C5 C1 Ga1 133.0(3) . . ?
C2 C1 Ga1 120.0(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 Fe1 69.9(3) . . ?
Ga1 C1 Fe1 127.7(3) . . ?
C3 C2 C1 108.0(4) . . ?
C3 C2 C6 128.5(4) . . ?
C1 C2 C6 123.2(4) . . ?
C3 C2 Fe1 69.4(3) . . ?
C1 C2 Fe1 68.9(3) . . ?
C6 C2 Fe1 131.2(4) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 Fe1 69.6(3) . . ?
C2 C3 Fe1 69.9(3) . . ?
C4 C3 H1 125.8 . . ?
C2 C3 H1 125.8 . . ?
Fe1 C3 H1 126.3 . . ?
C3 C4 C5 108.4(4) . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 H2 125.8 . . ?
C5 C4 H2 125.8 . . ?
Fe1 C4 H2 126.2 . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 C20 124.4(5) . . ?
C1 C5 C20 127.0(4) . . ?
C4 C5 Fe1 69.6(3) . . ?
C1 C5 Fe1 69.3(3) . . ?
C20 C5 Fe1 132.4(3) . . ?
C7 C6 C11 118.9(4) . . ?
C7 C6 C2 120.0(4) . . ?
C11 C6 C2 120.7(4) . . ?
C6 C7 C8 121.8(5) . . ?
C6 C7 H3 119.1 . . ?
C8 C7 H3 119.1 . . ?
C7 C8 C9 117.5(5) . . ?
C7 C8 C12 120.0(5) . . ?
C9 C8 C12 122.5(5) . . ?
C8 C9 C10 123.0(5) . . ?
C8 C9 H4 118.5 . . ?
C10 C9 H4 118.5 . . ?
C11 C10 C9 117.2(5) . . ?
C11 C10 C16 122.4(5) . . ?
C9 C10 C16 120.4(4) . . ?
C10 C11 C6 121.6(5) . . ?
C10 C11 H5 119.2 . . ?
C6 C11 H5 119.2 . . ?
C14 C12 C13 108.7(5) . . ?
C14 C12 C15 108.3(5) . . ?
C13 C12 C15 109.0(5) . . ?
C14 C12 C8 112.7(5) . . ?
C13 C12 C8 108.7(4) . . ?
C15 C12 C8 109.4(5) . . ?
C12 C13 H6 109.5 . . ?
C12 C13 H7 109.5 . . ?
H6 C13 H7 109.5 . . ?
C12 C13 H8 109.5 . . ?
H6 C13 H8 109.5 . . ?
H7 C13 H8 109.5 . . ?
C12 C14 H9 109.5 . . ?
C12 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
C12 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C12 C15 H12 109.5 . . ?
C12 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
C12 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
C10 C16 C17 109.2(5) . . ?
C10 C16 C19 113.0(5) . . ?
C17 C16 C19 107.8(6) . . ?
C10 C16 C18 108.9(5) . . ?
C17 C16 C18 110.1(5) . . ?
C19 C16 C18 107.8(5) . . ?
C16 C17 H15 109.5 . . ?
C16 C17 H16 109.5 . . ?
H15 C17 H16 109.5 . . ?
C16 C17 H17 109.5 . . ?
H15 C17 H17 109.5 . . ?
H16 C17 H17 109.5 . . ?
C16 C18 H18 109.5 . . ?
C16 C18 H19 109.5 . . ?
H18 C18 H19 109.5 . . ?
C16 C18 H20 109.5 . . ?
H18 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
C16 C19 H21 109.5 . . ?
C16 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C16 C19 H23 109.5 . . ?
H21 C19 H23 109.5 . . ?
H22 C19 H23 109.5 . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 C5 123.8(5) . . ?
C25 C20 C5 117.0(4) . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H24 119.3 . . ?
C22 C21 H24 119.3 . . ?
C23 C22 C21 117.4(5) . . ?
C23 C22 C26 122.4(5) . . ?
C21 C22 C26 120.1(5) . . ?
C24 C23 C22 123.1(5) . . ?
C24 C23 H25 118.5 . . ?
C22 C23 H25 118.5 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 C30 120.6(4) . . ?
C23 C24 C30 121.9(4) . . ?
C24 C25 C20 121.5(5) . . ?
C24 C25 H26 119.2 . . ?
C20 C25 H26 119.2 . . ?
C27 C26 C29 108.8(5) . . ?
C27 C26 C28 108.4(5) . . ?
C29 C26 C28 108.6(5) . . ?
C27 C26 C22 110.1(4) . . ?
C29 C26 C22 108.9(4) . . ?
C28 C26 C22 112.0(5) . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H28 109.5 . . ?
H27 C27 H28 109.5 . . ?
C26 C27 H29 109.5 . . ?
H27 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C26 C28 H30 109.5 . . ?
C26 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C26 C28 H32 109.5 . . ?
H30 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C26 C29 H33 109.5 . . ?
C26 C29 H34 109.5 . . ?
H33 C29 H34 109.5 . . ?
C26 C29 H35 109.5 . . ?
H33 C29 H35 109.5 . . ?
H34 C29 H35 109.5 . . ?
C31 C30 C32 113.1(10) . . ?
C31 C30 C24 109.7(8) . . ?
C36 C30 C24 111.7(7) . . ?
C32 C30 C24 110.9(6) . . ?
C36 C30 C34 113.4(9) . . ?
C24 C30 C34 107.7(7) . . ?
C36 C30 C35 108.5(9) . . ?
C24 C30 C35 112.0(6) . . ?
C34 C30 C35 103.3(9) . . ?
C31 C30 C33 108.2(10) . . ?
C32 C30 C33 104.4(9) . . ?
C24 C30 C33 110.4(6) . . ?
C30 C31 H36 109.5 . . ?
C30 C31 H37 109.5 . . ?
H36 C31 H37 109.5 . . ?
C30 C31 H38 109.5 . . ?
H36 C31 H38 109.5 . . ?
H37 C31 H38 109.5 . . ?
C30 C32 H39 109.5 . . ?
C30 C32 H40 109.5 . . ?
H39 C32 H40 109.5 . . ?
C30 C32 H41 109.5 . . ?
H39 C32 H41 109.5 . . ?
H40 C32 H41 109.5 . . ?
C30 C33 H42 109.5 . . ?
C30 C33 H43 109.5 . . ?
H42 C33 H43 109.5 . . ?
C30 C33 H44 109.5 . . ?
H42 C33 H44 109.5 . . ?
H43 C33 H44 109.5 . . ?
C30 C34 H45 109.5 . . ?
C30 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
C30 C34 H47 109.5 . . ?
H45 C34 H47 109.5 . . ?
H46 C34 H47 109.5 . . ?
C30 C35 H48 109.5 . . ?
C30 C35 H49 109.5 . . ?
H48 C35 H49 109.5 . . ?
C30 C35 H50 109.5 . . ?
H48 C35 H50 109.5 . . ?
H49 C35 H50 109.5 . . ?
C30 C36 H51 109.5 . . ?
C30 C36 H52 109.5 . . ?
H51 C36 H52 109.5 . . ?
C30 C36 H53 109.5 . . ?
H51 C36 H53 109.5 . . ?
H52 C36 H53 109.5 . . ?
C41 Fe1 C37 40.6(3) . . ?
C41 Fe1 C1 120.5(2) . . ?
C37 Fe1 C1 107.3(2) . . ?
C41 Fe1 C38 68.1(2) . . ?
C37 Fe1 C38 40.8(2) . . ?
C1 Fe1 C38 125.4(2) . . ?
C41 Fe1 C4 124.6(2) . . ?
C37 Fe1 C4 161.7(2) . . ?
C1 Fe1 C4 69.2(2) . . ?
C38 Fe1 C4 155.7(2) . . ?
C41 Fe1 C5 107.3(2) . . ?
C37 Fe1 C5 125.0(2) . . ?
C1 Fe1 C5 41.27(19) . . ?
C38 Fe1 C5 162.7(2) . . ?
C4 Fe1 C5 40.7(2) . . ?
C41 Fe1 C39 68.0(2) . . ?
C37 Fe1 C39 68.4(3) . . ?
C1 Fe1 C39 162.6(2) . . ?
C38 Fe1 C39 40.5(3) . . ?
C4 Fe1 C39 120.3(2) . . ?
C5 Fe1 C39 155.0(2) . . ?
C41 Fe1 C3 161.3(2) . . ?
C37 Fe1 C3 156.7(2) . . ?
C1 Fe1 C3 69.1(2) . . ?
C38 Fe1 C3 121.4(2) . . ?
C4 Fe1 C3 40.44(19) . . ?
C5 Fe1 C3 68.38(19) . . ?
C39 Fe1 C3 107.9(2) . . ?
C41 Fe1 C40 40.4(3) . . ?
C37 Fe1 C40 68.3(3) . . ?
C1 Fe1 C40 155.4(2) . . ?
C38 Fe1 C40 68.0(2) . . ?
C4 Fe1 C40 107.0(2) . . ?
C5 Fe1 C40 120.0(2) . . ?
C39 Fe1 C40 40.4(2) . . ?
C3 Fe1 C40 124.7(2) . . ?
C41 Fe1 C2 156.5(2) . . ?
C37 Fe1 C2 121.5(2) . . ?
C1 Fe1 C2 41.17(18) . . ?
C38 Fe1 C2 108.5(2) . . ?
C4 Fe1 C2 68.4(2) . . ?
C5 Fe1 C2 68.72(19) . . ?
C39 Fe1 C2 125.52(19) . . ?
C3 Fe1 C2 40.6(2) . . ?
C40 Fe1 C2 161.9(2) . . ?
C41 C37 C38 107.4(5) . . ?
C41 C37 Fe1 69.6(3) . . ?
C38 C37 Fe1 70.0(3) . . ?
C41 C37 H54 126.3 . . ?
C38 C37 H54 126.3 . . ?
Fe1 C37 H54 125.7 . . ?
C39 C38 C37 107.9(5) . . ?
C39 C38 Fe1 69.9(3) . . ?
C37 C38 Fe1 69.2(3) . . ?
C39 C38 H55 126.0 . . ?
C37 C38 H55 126.0 . . ?
Fe1 C38 H55 126.4 . . ?
C40 C39 C38 108.1(5) . . ?
C40 C39 Fe1 69.9(3) . . ?
C38 C39 Fe1 69.7(3) . . ?
C40 C39 H56 125.9 . . ?
C38 C39 H56 125.9 . . ?
Fe1 C39 H56 126.0 . . ?
C41 C40 C39 107.7(5) . . ?
C41 C40 Fe1 69.0(3) . . ?
C39 C40 Fe1 69.7(3) . . ?
C41 C40 H57 126.2 . . ?
C39 C40 H57 126.2 . . ?
Fe1 C40 H57 126.7 . . ?
C40 C41 C37 108.8(5) . . ?
C40 C41 Fe1 70.6(3) . . ?
C37 C41 Fe1 69.9(3) . . ?
C40 C41 H58 125.6 . . ?
C37 C41 H58 125.6 . . ?
Fe1 C41 H58 125.6 . . ?
C46 C42 C43 106.7(5) . . ?
C46 C42 Ga1 120.6(4) . . ?
C43 C42 Ga1 124.7(4) . . ?
C46 C42 Fe2 69.8(3) . . ?
C43 C42 Fe2 68.5(3) . . ?
Ga1 C42 Fe2 101.3(2) . . ?
C44 C43 C42 108.0(5) . . ?
C44 C43 Fe2 70.3(3) . . ?
C42 C43 Fe2 70.5(3) . . ?
C44 C43 H59 126.0 . . ?
C42 C43 H59 126.0 . . ?
Fe2 C43 H59 124.8 . . ?
C45 C44 C43 108.7(5) . . ?
C45 C44 Fe2 70.7(3) . . ?
C43 C44 Fe2 69.3(3) . . ?
C45 C44 H60 125.6 . . ?
C43 C44 H60 125.6 . . ?
Fe2 C44 H60 125.9 . . ?
C44 C45 C46 108.4(5) . . ?
C44 C45 Fe2 69.7(3) . . ?
C46 C45 Fe2 69.9(3) . . ?
C44 C45 H61 125.8 . . ?
C46 C45 H61 125.8 . . ?
Fe2 C45 H61 126.2 . . ?
C45 C46 C42 108.2(5) . . ?
C45 C46 Fe2 69.9(3) . . ?
C42 C46 Fe2 69.9(3) . . ?
C45 C46 H62 125.9 . . ?
C42 C46 H62 125.9 . . ?
Fe2 C46 H62 125.9 . . ?
C43 Fe2 C47 110.1(2) . . ?
C43 Fe2 C48 141.2(2) . . ?
C47 Fe2 C48 40.57(19) . . ?
C43 Fe2 C51 107.6(2) . . ?
C47 Fe2 C51 41.03(19) . . ?
C48 Fe2 C51 68.08(19) . . ?
C43 Fe2 C44 40.4(2) . . ?
C47 Fe2 C44 104.6(2) . . ?
C48 Fe2 C44 111.4(2) . . ?
C51 Fe2 C44 130.3(2) . . ?
C43 Fe2 C46 68.1(2) . . ?
C47 Fe2 C46 170.0(2) . . ?
C48 Fe2 C46 135.2(2) . . ?
C51 Fe2 C46 148.9(2) . . ?
C44 Fe2 C46 67.4(2) . . ?
C43 Fe2 C45 67.5(2) . . ?
C47 Fe2 C45 129.7(2) . . ?
C48 Fe2 C45 108.8(2) . . ?
C51 Fe2 C45 168.7(2) . . ?
C44 Fe2 C45 39.6(3) . . ?
C46 Fe2 C45 40.3(2) . . ?
C43 Fe2 C50 134.7(2) . . ?
C47 Fe2 C50 68.47(19) . . ?
C48 Fe2 C50 67.79(19) . . ?
C51 Fe2 C50 40.3(2) . . ?
C44 Fe2 C50 170.6(2) . . ?
C46 Fe2 C50 120.2(2) . . ?
C45 Fe2 C50 149.8(2) . . ?
C43 Fe2 C42 41.0(2) . . ?
C47 Fe2 C42 143.8(2) . . ?
C48 Fe2 C42 175.5(2) . . ?
C51 Fe2 C42 115.8(2) . . ?
C44 Fe2 C42 68.1(2) . . ?
C46 Fe2 C42 40.3(2) . . ?
C45 Fe2 C42 67.81(19) . . ?
C50 Fe2 C42 113.5(2) . . ?
C43 Fe2 C49 174.8(2) . . ?
C47 Fe2 C49 68.36(19) . . ?
C48 Fe2 C49 40.39(18) . . ?
C51 Fe2 C49 67.86(19) . . ?
C44 Fe2 C49 144.5(2) . . ?
C46 Fe2 C49 114.32(19) . . ?
C45 Fe2 C49 117.4(2) . . ?
C50 Fe2 C49 40.2(2) . . ?
C42 Fe2 C49 137.89(19) . . ?
C48 C47 C51 107.1(4) . . ?
C48 C47 C52 127.3(4) . . ?
C51 C47 C52 125.4(4) . . ?
C48 C47 Fe2 69.9(3) . . ?
C51 C47 Fe2 69.9(3) . . ?
C52 C47 Fe2 121.9(3) . . ?
C47 C48 C49 109.1(4) . . ?
C47 C48 Fe2 69.5(3) . . ?
C49 C48 Fe2 71.1(3) . . ?
C47 C48 H63 125.4 . . ?
C49 C48 H63 125.4 . . ?
Fe2 C48 H63 125.5 . . ?
C50 C49 C48 107.2(4) . . ?
C50 C49 C66 126.8(4) . . ?
C48 C49 C66 126.0(4) . . ?
C50 C49 Fe2 69.3(3) . . ?
C48 C49 Fe2 68.5(3) . . ?
C66 C49 Fe2 129.7(3) . . ?
C51 C50 C49 108.4(4) . . ?
C51 C50 Fe2 69.3(3) . . ?
C49 C50 Fe2 70.5(3) . . ?
C51 C50 H64 125.8 . . ?
C49 C50 H64 125.8 . . ?
Fe2 C50 H64 126.0 . . ?
C50 C51 C47 108.2(4) . . ?
C50 C51 Fe2 70.4(3) . . ?
C47 C51 Fe2 69.1(3) . . ?
C50 C51 H65 125.9 . . ?
C47 C51 H65 125.9 . . ?
Fe2 C51 H65 126.1 . . ?
C53 C52 C57 118.9(5) . . ?
C53 C52 C47 120.9(5) . . ?
C57 C52 C47 120.1(5) . . ?
C52 C53 C54 121.5(5) . . ?
C52 C53 H66 119.2 . . ?
C54 C53 H66 119.2 . . ?
C55 C54 C53 118.1(5) . . ?
C55 C54 C58 123.0(4) . . ?
C53 C54 C58 118.9(5) . . ?
C54 C55 C56 122.4(5) . . ?
C54 C55 H67 118.8 . . ?
C56 C55 H67 118.8 . . ?
C57 C56 C55 117.5(5) . . ?
C57 C56 C62 122.2(5) . . ?
C55 C56 C62 120.3(5) . . ?
C52 C57 C56 121.6(5) . . ?
C52 C57 H68 119.2 . . ?
C56 C57 H68 119.2 . . ?
C59 C58 C61 108.0(5) . . ?
C59 C58 C60 108.3(5) . . ?
C61 C58 C60 109.4(5) . . ?
C59 C58 C54 112.0(5) . . ?
C61 C58 C54 110.5(4) . . ?
C60 C58 C54 108.5(4) . . ?
C58 C59 H69 109.5 . . ?
C58 C59 H70 109.5 . . ?
H69 C59 H70 109.5 . . ?
C58 C59 H71 109.5 . . ?
H69 C59 H71 109.5 . . ?
H70 C59 H71 109.5 . . ?
C58 C60 H72 109.5 . . ?
C58 C60 H73 109.5 . . ?
H72 C60 H73 109.5 . . ?
C58 C60 H74 109.5 . . ?
H72 C60 H74 109.5 . . ?
H73 C60 H74 109.5 . . ?
C58 C61 H75 109.5 . . ?
C58 C61 H76 109.5 . . ?
H75 C61 H76 109.5 . . ?
C58 C61 H77 109.5 . . ?
H75 C61 H77 109.5 . . ?
H76 C61 H77 109.5 . . ?
C65 C62 C56 112.3(5) . . ?
C65 C62 C64 108.4(5) . . ?
C56 C62 C64 109.4(5) . . ?
C65 C62 C63 108.6(5) . . ?
C56 C62 C63 109.0(5) . . ?
C64 C62 C63 109.1(5) . . ?
C62 C63 H78 109.5 . . ?
C62 C63 H79 109.5 . . ?
H78 C63 H79 109.5 . . ?
C62 C63 H80 109.5 . . ?
H78 C63 H80 109.5 . . ?
H79 C63 H80 109.5 . . ?
C62 C64 H81 109.5 . . ?
C62 C64 H82 109.5 . . ?
H81 C64 H82 109.5 . . ?
C62 C64 H83 109.5 . . ?
H81 C64 H83 109.5 . . ?
H82 C64 H83 109.5 . . ?
C62 C65 H84 109.5 . . ?
C62 C65 H85 109.5 . . ?
H84 C65 H85 109.5 . . ?
C62 C65 H86 109.5 . . ?
H84 C65 H86 109.5 . . ?
H85 C65 H86 109.5 . . ?
C71 C66 C67 119.7(4) . . ?
C71 C66 C49 121.0(4) . . ?
C67 C66 C49 119.2(4) . . ?
C68 C67 C66 121.3(4) . . ?
C68 C67 H87 119.4 . . ?
C66 C67 H87 119.4 . . ?
C67 C68 C69 117.5(4) . . ?
C67 C68 C72 123.3(4) . . ?
C69 C68 C72 119.1(4) . . ?
C70 C69 C68 122.4(4) . . ?
C70 C69 H88 118.8 . . ?
C68 C69 H88 118.8 . . ?
C71 C70 C69 118.2(4) . . ?
C71 C70 C76 120.6(4) . . ?
C69 C70 C76 121.1(4) . . ?
C66 C71 C70 120.8(5) . . ?
C66 C71 H89 119.6 . . ?
C70 C71 H89 119.6 . . ?
C75 C72 C68 108.8(4) . . ?
C75 C72 C73 108.4(4) . . ?
C68 C72 C73 112.3(4) . . ?
C75 C72 C74 109.9(4) . . ?
C68 C72 C74 109.7(4) . . ?
C73 C72 C74 107.7(4) . . ?
C72 C73 H90 109.5 . . ?
C72 C73 H91 109.5 . . ?
H90 C73 H91 109.5 . . ?
C72 C73 H92 109.5 . . ?
H90 C73 H92 109.5 . . ?
H91 C73 H92 109.5 . . ?
C72 C74 H93 109.5 . . ?
C72 C74 H94 109.5 . . ?
H93 C74 H94 109.5 . . ?
C72 C74 H95 109.5 . . ?
H93 C74 H95 109.5 . . ?
H94 C74 H95 109.5 . . ?
C72 C75 H96 109.5 . . ?
C72 C75 H97 109.5 . . ?
H96 C75 H97 109.5 . . ?
C72 C75 H98 109.5 . . ?
H96 C75 H98 109.5 . . ?
H97 C75 H98 109.5 . . ?
C82 C76 C80 116(2) . . ?
C77 C76 C78 111.6(7) . . ?
C82 C76 C70 110.4(12) . . ?
C80 C76 C70 106.5(13) . . ?
C77 C76 C70 108.2(5) . . ?
C78 C76 C70 111.0(5) . . ?
C77 C76 C79 107.8(6) . . ?
C78 C76 C79 105.1(6) . . ?
C70 C76 C79 113.0(5) . . ?
C82 C76 C81 106.6(18) . . ?
C80 C76 C81 106(2) . . ?
C70 C76 C81 111.2(11) . . ?
C76 C77 H99 109.5 . . ?
C76 C77 H100 109.5 . . ?
H99 C77 H100 109.5 . . ?
C76 C77 H101 109.5 . . ?
H99 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C76 C78 H102 109.5 . . ?
C76 C78 H103 109.5 . . ?
H102 C78 H103 109.5 . . ?
C76 C78 H104 109.5 . . ?
H102 C78 H104 109.5 . . ?
H103 C78 H104 109.5 . . ?
C76 C79 H105 109.5 . . ?
C76 C79 H106 109.5 . . ?
H105 C79 H106 109.5 . . ?
C76 C79 H107 109.5 . . ?
H105 C79 H107 109.5 . . ?
H106 C79 H107 109.5 . . ?
C76 C80 H108 109.5 . . ?
C76 C80 H109 109.5 . . ?
H108 C80 H109 109.5 . . ?
C76 C80 H110 109.5 . . ?
H108 C80 H110 109.5 . . ?
H109 C80 H110 109.5 . . ?
C76 C81 H111 109.5 . . ?
C76 C81 H112 109.5 . . ?
H111 C81 H112 109.5 . . ?
C76 C81 H113 109.5 . . ?
H111 C81 H113 109.5 . . ?
H112 C81 H113 109.5 . . ?
C76 C82 H114 109.5 . . ?
C76 C82 H115 109.5 . . ?
H114 C82 H115 109.5 . . ?
C76 C82 H116 109.5 . . ?
H114 C82 H116 109.5 . . ?
H115 C82 H116 109.5 . . ?
C84 C83 H117 109.5 . . ?
C84 C83 H118 109.5 . . ?
H117 C83 H118 109.5 . . ?
C84 C83 H119 109.5 . . ?
H117 C83 H119 109.5 . . ?
H118 C83 H119 109.5 . . ?
C85 C84 C83 111.7(18) . . ?
C85 C84 H120 109.3 . . ?
C83 C84 H120 109.3 . . ?
C85 C84 H121 109.3 . . ?
C83 C84 H121 109.3 . . ?
H120 C84 H121 107.9 . . ?
C84 C85 C86 107.6(14) . . ?
C84 C85 H122 110.2 . . ?
C86 C85 H122 110.2 . . ?
C84 C85 H123 110.2 . . ?
C86 C85 H123 110.2 . . ?
H122 C85 H123 108.5 . . ?
C87 C86 C85 113.8(16) . . ?
C87 C86 H124 108.8 . . ?
C85 C86 H124 108.8 . . ?
C87 C86 H125 108.8 . . ?
C85 C86 H125 108.8 . . ?
H124 C86 H125 107.7 . . ?
C86 C87 C88 109.3(18) . . ?
C86 C87 H126 109.8 . . ?
C88 C87 H126 109.8 . . ?
C86 C87 H127 109.8 . . ?
C88 C87 H127 109.8 . . ?
H126 C87 H127 108.3 . . ?
C87 C88 H128 109.5 . . ?
C87 C88 H129 109.5 . . ?
H128 C88 H129 109.5 . . ?
C87 C88 H130 109.5 . . ?
H128 C88 H130 109.5 . . ?
H129 C88 H130 109.5 . . ?
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
Ga1 C42 1.901(5) . ?
Ga1 C1 1.927(5) . ?
Ga1 Cl1 2.1806(16) . ?
C1 C5 1.442(7) . ?
C1 C2 1.442(6) . ?
C1 Fe1 2.044(5) . ?
C2 C3 1.426(7) . ?
C2 C6 1.467(7) . ?
C2 Fe1 2.057(5) . ?
C3 C4 1.416(7) . ?
C3 Fe1 2.050(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.423(7) . ?
C4 Fe1 2.046(5) . ?
C4 H2 0.9500 . ?
C5 C20 1.482(6) . ?
C5 Fe1 2.047(5) . ?
C6 C7 1.384(7) . ?
C6 C11 1.400(7) . ?
C7 C8 1.393(7) . ?
C7 H3 0.9500 . ?
C8 C9 1.391(8) . ?
C8 C12 1.533(7) . ?
C9 C10 1.402(7) . ?
C9 H4 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C16 1.520(7) . ?
C11 H5 0.9500 . ?
C12 C14 1.521(8) . ?
C12 C13 1.530(8) . ?
C12 C15 1.530(9) . ?
C13 H6 0.9800 . ?
C13 H7 0.9800 . ?
C13 H8 0.9800 . ?
C14 H9 0.9800 . ?
C14 H10 0.9800 . ?
C14 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C16 C17 1.532(9) . ?
C16 C19 1.532(8) . ?
C16 C18 1.537(8) . ?
C17 H15 0.9800 . ?
C17 H16 0.9800 . ?
C17 H17 0.9800 . ?
C18 H18 0.9800 . ?
C18 H19 0.9800 . ?
C18 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C19 H23 0.9800 . ?
C20 C21 1.383(7) . ?
C20 C25 1.400(7) . ?
C21 C22 1.397(7) . ?
C21 H24 0.9500 . ?
C22 C23 1.395(7) . ?
C22 C26 1.528(7) . ?
C23 C24 1.390(7) . ?
C23 H25 0.9500 . ?
C24 C25 1.387(7) . ?
C24 C30 1.525(7) . ?
C25 H26 0.9500 . ?
C26 C27 1.525(8) . ?
C26 C29 1.526(8) . ?
C26 C28 1.529(8) . ?
C27 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C28 H30 0.9800 . ?
C28 H31 0.9800 . ?
C28 H32 0.9800 . ?
C29 H33 0.9800 . ?
C29 H34 0.9800 . ?
C29 H35 0.9800 . ?
C30 C31 1.454(18) . ?
C30 C36 1.472(14) . ?
C30 C32 1.497(14) . ?
C30 C34 1.555(15) . ?
C30 C35 1.587(14) . ?
C30 C33 1.602(13) . ?
C31 H36 0.9800 . ?
C31 H37 0.9800 . ?
C31 H38 0.9800 . ?
C32 H39 0.9800 . ?
C32 H40 0.9800 . ?
C32 H41 0.9800 . ?
C33 H42 0.9800 . ?
C33 H43 0.9800 . ?
C33 H44 0.9800 . ?
C34 H45 0.9800 . ?
C34 H46 0.9800 . ?
C34 H47 0.9800 . ?
C35 H48 0.9800 . ?
C35 H49 0.9800 . ?
C35 H50 0.9800 . ?
C36 H51 0.9800 . ?
C36 H52 0.9800 . ?
C36 H53 0.9800 . ?
Fe1 C41 2.030(5) . ?
Fe1 C37 2.034(6) . ?
Fe1 C38 2.044(6) . ?
Fe1 C39 2.047(6) . ?
Fe1 C40 2.050(5) . ?
C37 C41 1.410(9) . ?
C37 C38 1.421(8) . ?
C37 H54 0.9500 . ?
C38 C39 1.415(9) . ?
C38 H55 0.9500 . ?
C39 C40 1.414(8) . ?
C39 H56 0.9500 . ?
C40 C41 1.409(9) . ?
C40 H57 0.9500 . ?
C41 H58 0.9500 . ?
C42 C46 1.422(8) . ?
C42 C43 1.437(8) . ?
C42 Fe2 2.064(5) . ?
C43 C44 1.411(8) . ?
C43 Fe2 2.037(5) . ?
C43 H59 0.9500 . ?
C44 C45 1.392(10) . ?
C44 Fe2 2.049(5) . ?
C44 H60 0.9500 . ?
C45 C46 1.419(8) . ?
C45 Fe2 2.062(5) . ?
C45 H61 0.9500 . ?
C46 Fe2 2.062(5) . ?
C46 H62 0.9500 . ?
Fe2 C47 2.038(5) . ?
Fe2 C48 2.043(5) . ?
Fe2 C51 2.047(5) . ?
Fe2 C50 2.063(5) . ?
Fe2 C49 2.078(5) . ?
C47 C48 1.415(7) . ?
C47 C51 1.432(7) . ?
C47 C52 1.482(7) . ?
C48 C49 1.423(7) . ?
C48 H63 0.9500 . ?
C49 C50 1.422(7) . ?
C49 C66 1.476(7) . ?
C50 C51 1.417(7) . ?
C50 H64 0.9500 . ?
C51 H65 0.9500 . ?
C52 C53 1.386(7) . ?
C52 C57 1.387(7) . ?
C53 C54 1.390(7) . ?
C53 H66 0.9500 . ?
C54 C55 1.379(8) . ?
C54 C58 1.535(8) . ?
C55 C56 1.403(7) . ?
C55 H67 0.9500 . ?
C56 C57 1.390(7) . ?
C56 C62 1.532(7) . ?
C57 H68 0.9500 . ?
C58 C59 1.529(8) . ?
C58 C61 1.532(8) . ?
C58 C60 1.535(8) . ?
C59 H69 0.9800 . ?
C59 H70 0.9800 . ?
C59 H71 0.9800 . ?
C60 H72 0.9800 . ?
C60 H73 0.9800 . ?
C60 H74 0.9800 . ?
C61 H75 0.9800 . ?
C61 H76 0.9800 . ?
C61 H77 0.9800 . ?
C62 C65 1.523(8) . ?
C62 C64 1.533(8) . ?
C62 C63 1.536(8) . ?
C63 H78 0.9800 . ?
C63 H79 0.9800 . ?
C63 H80 0.9800 . ?
C64 H81 0.9800 . ?
C64 H82 0.9800 . ?
C64 H83 0.9800 . ?
C65 H84 0.9800 . ?
C65 H85 0.9800 . ?
C65 H86 0.9800 . ?
C66 C71 1.387(7) . ?
C66 C67 1.394(7) . ?
C67 C68 1.388(7) . ?
C67 H87 0.9500 . ?
C68 C69 1.400(7) . ?
C68 C72 1.522(7) . ?
C69 C70 1.394(7) . ?
C69 H88 0.9500 . ?
C70 C71 1.390(7) . ?
C70 C76 1.539(7) . ?
C71 H89 0.9500 . ?
C72 C75 1.521(7) . ?
C72 C73 1.529(7) . ?
C72 C74 1.538(8) . ?
C73 H90 0.9800 . ?
C73 H91 0.9800 . ?
C73 H92 0.9800 . ?
C74 H93 0.9800 . ?
C74 H94 0.9800 . ?
C74 H95 0.9800 . ?
C75 H96 0.9800 . ?
C75 H97 0.9800 . ?
C75 H98 0.9800 . ?
C76 C82 1.44(3) . ?
C76 C80 1.51(3) . ?
C76 C77 1.512(9) . ?
C76 C78 1.524(10) . ?
C76 C79 1.540(9) . ?
C76 C81 1.56(3) . ?
C77 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C78 H102 0.9800 . ?
C78 H103 0.9800 . ?
C78 H104 0.9800 . ?
C79 H105 0.9800 . ?
C79 H106 0.9800 . ?
C79 H107 0.9800 . ?
C80 H108 0.9800 . ?
C80 H109 0.9800 . ?
C80 H110 0.9800 . ?
C81 H111 0.9800 . ?
C81 H112 0.9800 . ?
C81 H113 0.9800 . ?
C82 H114 0.9800 . ?
C82 H115 0.9800 . ?
C82 H116 0.9800 . ?
C83 C84 1.55(3) . ?
C83 H117 0.9800 . ?
C83 H118 0.9800 . ?
C83 H119 0.9800 . ?
C84 C85 1.50(2) . ?
C84 H120 0.9900 . ?
C84 H121 0.9900 . ?
C85 C86 1.64(3) . ?
C85 H122 0.9900 . ?
C85 H123 0.9900 . ?
C86 C87 1.48(3) . ?
C86 H124 0.9900 . ?
C86 H125 0.9900 . ?
C87 C88 1.49(3) . ?
C87 H126 0.9900 . ?
C87 H127 0.9900 . ?
C88 H128 0.9800 . ?
C88 H129 0.9800 . ?
C88 H130 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.3(5) . . . . ?
Ga1 C1 C2 C3 -178.7(3) . . . . ?
Fe1 C1 C2 C3 58.6(3) . . . . ?
C5 C1 C2 C6 173.8(4) . . . . ?
Ga1 C1 C2 C6 -3.5(6) . . . . ?
Fe1 C1 C2 C6 -126.3(5) . . . . ?
C5 C1 C2 Fe1 -59.9(3) . . . . ?
Ga1 C1 C2 Fe1 122.7(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C6 C2 C3 C4 -174.0(5) . . . . ?
Fe1 C2 C3 C4 59.2(4) . . . . ?
C1 C2 C3 Fe1 -58.3(3) . . . . ?
C6 C2 C3 Fe1 126.9(5) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
Fe1 C3 C4 C5 59.3(4) . . . . ?
C2 C3 C4 Fe1 -59.3(3) . . . . ?
C3 C4 C5 C1 -0.7(6) . . . . ?
Fe1 C4 C5 C1 58.7(3) . . . . ?
C3 C4 C5 C20 172.4(5) . . . . ?
Fe1 C4 C5 C20 -128.1(5) . . . . ?
C3 C4 C5 Fe1 -59.4(4) . . . . ?
C2 C1 C5 C4 1.3(5) . . . . ?
Ga1 C1 C5 C4 178.2(4) . . . . ?
Fe1 C1 C5 C4 -58.9(3) . . . . ?
C2 C1 C5 C20 -171.7(5) . . . . ?
Ga1 C1 C5 C20 5.2(8) . . . . ?
Fe1 C1 C5 C20 128.1(5) . . . . ?
C2 C1 C5 Fe1 60.2(3) . . . . ?
Ga1 C1 C5 Fe1 -122.9(4) . . . . ?
C3 C2 C6 C7 50.5(7) . . . . ?
C1 C2 C6 C7 -123.6(5) . . . . ?
Fe1 C2 C6 C7 146.2(4) . . . . ?
C3 C2 C6 C11 -135.9(5) . . . . ?
C1 C2 C6 C11 50.0(7) . . . . ?
Fe1 C2 C6 C11 -40.2(7) . . . . ?
C11 C6 C7 C8 -1.2(7) . . . . ?
C2 C6 C7 C8 172.5(5) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 C12 -177.4(5) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C12 C8 C9 C10 177.9(5) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C8 C9 C10 C16 -178.4(5) . . . . ?
C9 C10 C11 C6 -0.8(7) . . . . ?
C16 C10 C11 C6 177.7(5) . . . . ?
C7 C6 C11 C10 1.3(7) . . . . ?
C2 C6 C11 C10 -172.3(5) . . . . ?
C7 C8 C12 C14 -174.0(5) . . . . ?
C9 C8 C12 C14 8.1(8) . . . . ?
C7 C8 C12 C13 65.5(7) . . . . ?
C9 C8 C12 C13 -112.5(6) . . . . ?
C7 C8 C12 C15 -53.4(6) . . . . ?
C9 C8 C12 C15 128.6(6) . . . . ?
C11 C10 C16 C17 -117.5(6) . . . . ?
C9 C10 C16 C17 61.0(7) . . . . ?
C11 C10 C16 C19 2.4(8) . . . . ?
C9 C10 C16 C19 -179.1(5) . . . . ?
C11 C10 C16 C18 122.2(5) . . . . ?
C9 C10 C16 C18 -59.3(7) . . . . ?
C4 C5 C20 C21 136.6(5) . . . . ?
C1 C5 C20 C21 -51.5(7) . . . . ?
Fe1 C5 C20 C21 43.5(7) . . . . ?
C4 C5 C20 C25 -46.6(7) . . . . ?
C1 C5 C20 C25 125.3(5) . . . . ?
Fe1 C5 C20 C25 -139.7(4) . . . . ?
C25 C20 C21 C22 1.8(7) . . . . ?
C5 C20 C21 C22 178.5(5) . . . . ?
C20 C21 C22 C23 -2.5(7) . . . . ?
C20 C21 C22 C26 177.1(5) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C26 C22 C23 C24 -178.1(5) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C22 C23 C24 C30 -178.1(5) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C30 C24 C25 C20 177.3(5) . . . . ?
C21 C20 C25 C24 0.1(7) . . . . ?
C5 C20 C25 C24 -176.9(4) . . . . ?
C23 C22 C26 C27 132.9(5) . . . . ?
C21 C22 C26 C27 -46.7(7) . . . . ?
C23 C22 C26 C29 -107.9(6) . . . . ?
C21 C22 C26 C29 72.5(6) . . . . ?
C23 C22 C26 C28 12.2(8) . . . . ?
C21 C22 C26 C28 -167.4(5) . . . . ?
C25 C24 C30 C31 -80.4(9) . . . . ?
C23 C24 C30 C31 97.9(9) . . . . ?
C25 C24 C30 C36 129.7(8) . . . . ?
C23 C24 C30 C36 -52.1(9) . . . . ?
C25 C24 C30 C32 45.2(10) . . . . ?
C23 C24 C30 C32 -136.5(9) . . . . ?
C25 C24 C30 C34 -105.2(8) . . . . ?
C23 C24 C30 C34 73.1(8) . . . . ?
C25 C24 C30 C35 7.7(9) . . . . ?
C23 C24 C30 C35 -174.0(8) . . . . ?
C25 C24 C30 C33 160.5(7) . . . . ?
C23 C24 C30 C33 -21.2(9) . . . . ?
C41 C37 C38 C39 0.4(6) . . . . ?
Fe1 C37 C38 C39 -59.4(4) . . . . ?
C41 C37 C38 Fe1 59.8(4) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
Fe1 C38 C39 C40 -59.6(4) . . . . ?
C37 C38 C39 Fe1 59.0(4) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
Fe1 C39 C40 C41 -58.8(4) . . . . ?
C38 C39 C40 Fe1 59.4(4) . . . . ?
C39 C40 C41 C37 -0.4(6) . . . . ?
Fe1 C40 C41 C37 -59.6(4) . . . . ?
C39 C40 C41 Fe1 59.2(4) . . . . ?
C38 C37 C41 C40 0.0(6) . . . . ?
Fe1 C37 C41 C40 60.0(4) . . . . ?
C38 C37 C41 Fe1 -60.0(4) . . . . ?
C46 C42 C43 C44 -1.0(6) . . . . ?
Ga1 C42 C43 C44 -149.6(4) . . . . ?
Fe2 C42 C43 C44 -60.6(4) . . . . ?
C46 C42 C43 Fe2 59.6(3) . . . . ?
Ga1 C42 C43 Fe2 -89.0(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
Fe2 C43 C44 C45 -59.9(4) . . . . ?
C42 C43 C44 Fe2 60.7(4) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
Fe2 C44 C45 C46 -59.3(3) . . . . ?
C43 C44 C45 Fe2 59.1(4) . . . . ?
C44 C45 C46 C42 -0.4(5) . . . . ?
Fe2 C45 C46 C42 -59.6(3) . . . . ?
C44 C45 C46 Fe2 59.2(4) . . . . ?
C43 C42 C46 C45 0.9(5) . . . . ?
Ga1 C42 C46 C45 151.0(4) . . . . ?
Fe2 C42 C46 C45 59.6(3) . . . . ?
C43 C42 C46 Fe2 -58.8(3) . . . . ?
Ga1 C42 C46 Fe2 91.4(3) . . . . ?
C51 C47 C48 C49 0.1(5) . . . . ?
C52 C47 C48 C49 175.7(4) . . . . ?
Fe2 C47 C48 C49 60.3(3) . . . . ?
C51 C47 C48 Fe2 -60.3(3) . . . . ?
C52 C47 C48 Fe2 115.3(5) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
Fe2 C48 C49 C50 58.7(3) . . . . ?
C47 C48 C49 C66 176.5(4) . . . . ?
Fe2 C48 C49 C66 -124.2(4) . . . . ?
C47 C48 C49 Fe2 -59.3(3) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C66 C49 C50 C51 -176.1(4) . . . . ?
Fe2 C49 C50 C51 59.1(3) . . . . ?
C48 C49 C50 Fe2 -58.2(3) . . . . ?
C66 C49 C50 Fe2 124.8(5) . . . . ?
C49 C50 C51 C47 -0.9(5) . . . . ?
Fe2 C50 C51 C47 59.0(3) . . . . ?
C49 C50 C51 Fe2 -59.9(3) . . . . ?
C48 C47 C51 C50 0.5(5) . . . . ?
C52 C47 C51 C50 -175.2(4) . . . . ?
Fe2 C47 C51 C50 -59.8(3) . . . . ?
C48 C47 C51 Fe2 60.3(3) . . . . ?
C52 C47 C51 Fe2 -115.4(5) . . . . ?
C48 C47 C52 C53 -10.1(7) . . . . ?
C51 C47 C52 C53 164.7(5) . . . . ?
Fe2 C47 C52 C53 77.9(6) . . . . ?
C48 C47 C52 C57 174.0(4) . . . . ?
C51 C47 C52 C57 -11.1(7) . . . . ?
Fe2 C47 C52 C57 -97.9(5) . . . . ?
C57 C52 C53 C54 1.4(7) . . . . ?
C47 C52 C53 C54 -174.5(4) . . . . ?
C52 C53 C54 C55 -1.7(7) . . . . ?
C52 C53 C54 C58 176.8(5) . . . . ?
C53 C54 C55 C56 1.7(7) . . . . ?
C58 C54 C55 C56 -176.8(5) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C54 C55 C56 C62 179.2(5) . . . . ?
C53 C52 C57 C56 -1.0(7) . . . . ?
C47 C52 C57 C56 174.9(4) . . . . ?
C55 C56 C57 C52 0.9(7) . . . . ?
C62 C56 C57 C52 -179.6(5) . . . . ?
C55 C54 C58 C59 -0.3(7) . . . . ?
C53 C54 C58 C59 -178.7(5) . . . . ?
C55 C54 C58 C61 -120.8(5) . . . . ?
C53 C54 C58 C61 60.7(6) . . . . ?
C55 C54 C58 C60 119.2(6) . . . . ?
C53 C54 C58 C60 -59.2(6) . . . . ?
C57 C56 C62 C65 9.9(7) . . . . ?
C55 C56 C62 C65 -170.6(5) . . . . ?
C57 C56 C62 C64 130.3(5) . . . . ?
C55 C56 C62 C64 -50.3(6) . . . . ?
C57 C56 C62 C63 -110.5(6) . . . . ?
C55 C56 C62 C63 69.0(6) . . . . ?
C50 C49 C66 C71 -46.5(7) . . . . ?
C48 C49 C66 C71 137.0(5) . . . . ?
Fe2 C49 C66 C71 46.2(6) . . . . ?
C50 C49 C66 C67 130.9(5) . . . . ?
C48 C49 C66 C67 -45.6(7) . . . . ?
Fe2 C49 C66 C67 -136.4(4) . . . . ?
C71 C66 C67 C68 0.4(7) . . . . ?
C49 C66 C67 C68 -177.1(4) . . . . ?
C66 C67 C68 C69 -0.8(7) . . . . ?
C66 C67 C68 C72 176.4(4) . . . . ?
C67 C68 C69 C70 -0.5(7) . . . . ?
C72 C68 C69 C70 -177.8(4) . . . . ?
C68 C69 C70 C71 2.2(7) . . . . ?
C68 C69 C70 C76 -175.0(5) . . . . ?
C67 C66 C71 C70 1.4(7) . . . . ?
C49 C66 C71 C70 178.9(4) . . . . ?
C69 C70 C71 C66 -2.6(7) . . . . ?
C76 C70 C71 C66 174.6(5) . . . . ?
C67 C68 C72 C75 -112.7(5) . . . . ?
C69 C68 C72 C75 64.5(6) . . . . ?
C67 C68 C72 C73 7.3(7) . . . . ?
C69 C68 C72 C73 -175.5(5) . . . . ?
C67 C68 C72 C74 127.0(5) . . . . ?
C69 C68 C72 C74 -55.7(6) . . . . ?
C71 C70 C76 C82 120.2(15) . . . . ?
C69 C70 C76 C82 -62.6(16) . . . . ?
C71 C70 C76 C80 -113.2(17) . . . . ?
C69 C70 C76 C80 63.9(18) . . . . ?
C71 C70 C76 C77 -71.8(7) . . . . ?
C69 C70 C76 C77 105.3(7) . . . . ?
C71 C70 C76 C78 51.0(7) . . . . ?
C69 C70 C76 C78 -131.9(6) . . . . ?
C71 C70 C76 C79 168.8(5) . . . . ?
C69 C70 C76 C79 -14.1(8) . . . . ?
C71 C70 C76 C81 2.2(16) . . . . ?
C69 C70 C76 C81 179.3(15) . . . . ?
C83 C84 C85 C86 172.7(13) . . . . ?
C84 C85 C86 C87 161.8(12) . . . . ?
C85 C86 C87 C88 172.6(16) . . . . ?
