#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:54:32 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127927.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_7127927
loop_
_publ_author_name
'Denker, Lars'
'Trzaskowski, Bartosz'
'Frank, René'
_publ_section_title
;
 "Give me five" - an amino imidazoline-2-imine ligand stabilises
 the first neutral five-membered cyclic triel(I) carbenoides.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2816
_journal_page_last               2819
_journal_paper_doi               10.1039/d1cc00010a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C33 H41 Fe Ga N4 O4'
_chemical_formula_sum            'C33 H41 Fe Ga N4 O4'
_chemical_formula_weight         683.27
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5254(2)
_cell_length_b                   10.26190(10)
_cell_length_c                   30.7840(3)
_cell_measurement_reflns_used    105167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.5410
_cell_measurement_theta_min      2.9060
_cell_volume                     6779.61(11)
_computing_cell_refinement
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            291598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         37.642
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method
;
 From a solution in PhMe layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.238
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         17624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+2.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                15228
_reflns_number_total             17624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00010a2.cif
_cod_data_source_block           ld01ld
_cod_depositor_comments
'Adding full bibliography for 7127923--7127929.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127927
_shelx_shelxl_version_number     2018/3
_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.
;
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
Ga1 Ga 0.31960(2) 0.70632(2) 0.37266(2) 0.01553(2) Uani 1 1 d . . . . .
Fe1 Fe 0.30962(2) 0.49200(2) 0.35501(2) 0.01859(3) Uani 1 1 d . . . . .
O1 O 0.29501(4) 0.21347(7) 0.33486(3) 0.03124(16) Uani 1 1 d . . . . .
O2 O 0.33006(5) 0.46976(8) 0.45024(3) 0.0393(2) Uani 1 1 d . . . . .
O3 O 0.18305(4) 0.56201(8) 0.32028(3) 0.03073(15) Uani 1 1 d . . . . .
O4 O 0.41497(4) 0.52553(9) 0.30066(3) 0.03414(17) Uani 1 1 d . . . . .
N1 N 0.25887(3) 0.82378(7) 0.39346(2) 0.01642(11) Uani 1 1 d . . . . .
N2 N 0.16195(3) 0.87796(8) 0.35219(2) 0.01959(12) Uani 1 1 d . . . . .
N3 N 0.15667(3) 0.74402(8) 0.40709(2) 0.01837(12) Uani 1 1 d . . . . .
N4 N 0.37828(3) 0.83676(7) 0.38699(2) 0.01622(11) Uani 1 1 d . . . . .
C1 C 0.19559(4) 0.81749(8) 0.38508(3) 0.01675(12) Uani 1 1 d . . . . .
C2 C 0.09965(4) 0.84062(10) 0.35305(3) 0.02308(15) Uani 1 1 d . . . . .
C3 C 0.09632(4) 0.75749(10) 0.38731(3) 0.02181(15) Uani 1 1 d . . . . .
C4 C 0.19157(4) 0.95751(9) 0.31905(3) 0.02217(15) Uani 1 1 d . . . . .
H4 H 0.235277 0.975538 0.330925 0.027 Uiso 1 1 calc R U . . .
C5 C 0.19565(6) 0.87938(11) 0.27724(3) 0.03039(19) Uani 1 1 d . . . . .
H5A H 0.219167 0.799017 0.283720 0.046 Uiso 1 1 calc R U . . .
H5B H 0.216848 0.931363 0.256144 0.046 Uiso 1 1 calc R U . . .
H5C H 0.153567 0.857523 0.264991 0.046 Uiso 1 1 calc R U . . .
C6 C 0.15968(5) 1.08898(11) 0.31156(4) 0.0328(2) Uani 1 1 d . . . . .
H6A H 0.118920 1.076263 0.295642 0.049 Uiso 1 1 calc R U . . .
H6B H 0.185503 1.145025 0.294504 0.049 Uiso 1 1 calc R U . . .
H6C H 0.154098 1.130242 0.339700 0.049 Uiso 1 1 calc R U . . .
C7 C 0.04800(5) 0.88701(14) 0.32164(4) 0.0365(2) Uani 1 1 d . . . . .
H7A H 0.038726 0.978396 0.327740 0.055 Uiso 1 1 calc R U . . .
H7B H 0.010767 0.833894 0.324724 0.055 Uiso 1 1 calc R U . . .
H7C H 0.060635 0.879183 0.291837 0.055 Uiso 1 1 calc R U . . .
C8 C 0.04024(4) 0.68988(12) 0.40207(4) 0.02871(19) Uani 1 1 d . . . . .
H8A H 0.041356 0.597706 0.393832 0.043 Uiso 1 1 calc R U . . .
H8B H 0.002501 0.730401 0.388252 0.043 Uiso 1 1 calc R U . . .
H8C H 0.040066 0.697145 0.433799 0.043 Uiso 1 1 calc R U . . .
C9 C 0.17797(4) 0.67156(9) 0.44730(3) 0.02202(15) Uani 1 1 d . . . . .
H9 H 0.224552 0.673933 0.449470 0.026 Uiso 1 1 calc R U . . .
C10 C 0.15924(6) 0.52829(11) 0.44522(4) 0.0324(2) Uani 1 1 d . . . . .
H10A H 0.114267 0.520668 0.447691 0.049 Uiso 1 1 calc R U . . .
H10B H 0.181647 0.480931 0.469234 0.049 Uiso 1 1 calc R U . . .
H10C H 0.169760 0.491171 0.417384 0.049 Uiso 1 1 calc R U . . .
C11 C 0.15741(6) 0.74178(13) 0.48735(3) 0.0336(2) Uani 1 1 d . . . . .
H11A H 0.173120 0.831442 0.487773 0.050 Uiso 1 1 calc R U . . .
H11B H 0.174087 0.696192 0.513697 0.050 Uiso 1 1 calc R U . . .
H11C H 0.111800 0.742888 0.486362 0.050 Uiso 1 1 calc R U . . .
C12 C 0.28698(4) 0.93984(8) 0.40985(2) 0.01599(12) Uani 1 1 d . . . . .
C13 C 0.25626(4) 1.04192(8) 0.42891(3) 0.01961(13) Uani 1 1 d . . . . .
H13 H 0.212544 1.037558 0.431184 0.024 Uiso 1 1 calc R U . . .
C14 C 0.28986(4) 1.15082(9) 0.44470(3) 0.02182(14) Uani 1 1 d . . . . .
H14 H 0.269010 1.221015 0.457480 0.026 Uiso 1 1 calc R U . . .
C15 C 0.35402(4) 1.15602(9) 0.44163(3) 0.02146(14) Uani 1 1 d . . . . .
H15 H 0.376788 1.230051 0.452426 0.026 Uiso 1 1 calc R U . . .
C16 C 0.38521(4) 1.05382(8) 0.42289(3) 0.01907(13) Uani 1 1 d . . . . .
H16 H 0.429054 1.058278 0.421279 0.023 Uiso 1 1 calc R U . . .
C17 C 0.35230(3) 0.94483(8) 0.40648(2) 0.01550(12) Uani 1 1 d . . . . .
C18 C 0.44022(4) 0.84466(8) 0.37349(3) 0.01687(12) Uani 1 1 d . . . . .
C19 C 0.45058(4) 0.91415(8) 0.33505(3) 0.01896(13) Uani 1 1 d . . . . .
C20 C 0.51108(4) 0.92023(10) 0.32185(3) 0.02381(16) Uani 1 1 d . . . . .
H20 H 0.518711 0.967388 0.296240 0.029 Uiso 1 1 calc R U . . .
C21 C 0.56049(4) 0.85865(10) 0.34540(3) 0.02572(17) Uani 1 1 d . . . . .
H21 H 0.601429 0.864325 0.336031 0.031 Uiso 1 1 calc R U . . .
C22 C 0.54956(4) 0.78900(10) 0.38261(3) 0.02382(16) Uani 1 1 d . . . . .
H22 H 0.583254 0.746088 0.398431 0.029 Uiso 1 1 calc R U . . .
C23 C 0.48960(4) 0.78073(9) 0.39734(3) 0.01933(13) Uani 1 1 d . . . . .
C24 C 0.39656(4) 0.97212(9) 0.30662(3) 0.02167(14) Uani 1 1 d . . . . .
H24 H 0.361496 0.987494 0.325489 0.026 Uiso 1 1 calc R U . . .
C25 C 0.37431(5) 0.87247(11) 0.27152(3) 0.02871(18) Uani 1 1 d . . . . .
H25A H 0.408675 0.851560 0.253605 0.043 Uiso 1 1 calc R U . . .
H25B H 0.339568 0.909371 0.253040 0.043 Uiso 1 1 calc R U . . .
H25C H 0.360488 0.792940 0.285530 0.043 Uiso 1 1 calc R U . . .
C26 C 0.41209(5) 1.10227(10) 0.28577(3) 0.02843(18) Uani 1 1 d . . . . .
H26A H 0.425793 1.164721 0.308620 0.043 Uiso 1 1 calc R U . . .
H26B H 0.374944 1.136065 0.269068 0.043 Uiso 1 1 calc R U . . .
H26C H 0.445463 1.089391 0.266278 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47987(4) 0.70244(10) 0.43814(3) 0.02355(16) Uani 1 1 d . . . . .
H27 H 0.434906 0.709500 0.443903 0.028 Uiso 1 1 calc R U . . .
C28 C 0.49459(7) 0.55781(12) 0.43169(4) 0.0370(2) Uani 1 1 d . . . . .
H28A H 0.469633 0.524739 0.406071 0.055 Uiso 1 1 calc R U . . .
H28B H 0.484593 0.508573 0.457522 0.055 Uiso 1 1 calc R U . . .
H28C H 0.538964 0.547700 0.427358 0.055 Uiso 1 1 calc R U . . .
C29 C 0.51843(6) 0.75815(14) 0.47760(3) 0.0356(2) Uani 1 1 d . . . . .
H29A H 0.562820 0.752476 0.472781 0.053 Uiso 1 1 calc R U . . .
H29B H 0.510183 0.708142 0.503665 0.053 Uiso 1 1 calc R U . . .
H29C H 0.507008 0.849534 0.481675 0.053 Uiso 1 1 calc R U . . .
C30 C 0.30103(5) 0.32169(9) 0.34334(3) 0.02367(15) Uani 1 1 d . . . . .
C31 C 0.32271(5) 0.47770(9) 0.41258(3) 0.02763(18) Uani 1 1 d . . . . .
C32 C 0.23312(4) 0.53521(9) 0.33370(3) 0.02284(15) Uani 1 1 d . . . . .
C33 C 0.37405(4) 0.51421(9) 0.32247(3) 0.02387(15) 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 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Ga1 N1 86.38(3) . . ?
N4 Ga1 Fe1 143.06(2) . . ?
N1 Ga1 Fe1 129.20(2) . . ?
C31 Fe1 C32 117.28(5) . . ?
C31 Fe1 C33 119.93(5) . . ?
C32 Fe1 C33 119.82(4) . . ?
C31 Fe1 C30 97.20(4) . . ?
C32 Fe1 C30 95.22(4) . . ?
C33 Fe1 C30 94.85(4) . . ?
C31 Fe1 Ga1 80.61(3) . . ?
C32 Fe1 Ga1 85.11(3) . . ?
C33 Fe1 Ga1 86.98(3) . . ?
C30 Fe1 Ga1 177.67(3) . . ?
C1 N1 C12 120.02(7) . . ?
C1 N1 Ga1 126.86(6) . . ?
C12 N1 Ga1 111.36(5) . . ?
C1 N2 C2 108.66(7) . . ?
C1 N2 C4 122.22(7) . . ?
C2 N2 C4 128.78(7) . . ?
C1 N3 C3 108.56(7) . . ?
C1 N3 C9 122.34(7) . . ?
C3 N3 C9 128.96(7) . . ?
C17 N4 C18 119.53(7) . . ?
C17 N4 Ga1 112.57(5) . . ?
C18 N4 Ga1 126.90(5) . . ?
N3 C1 N2 108.43(7) . . ?
N3 C1 N1 125.44(7) . . ?
N2 C1 N1 126.05(7) . . ?
C3 C2 N2 107.12(8) . . ?
C3 C2 C7 128.27(9) . . ?
N2 C2 C7 124.60(9) . . ?
C2 C3 N3 107.23(7) . . ?
C2 C3 C8 128.21(9) . . ?
N3 C3 C8 124.56(9) . . ?
N2 C4 C6 112.21(8) . . ?
N2 C4 C5 110.23(8) . . ?
C6 C4 C5 113.12(9) . . ?
N2 C4 H4 107.0 . . ?
C6 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C11 110.33(8) . . ?
N3 C9 C10 112.58(8) . . ?
C11 C9 C10 113.44(8) . . ?
N3 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 125.52(7) . . ?
C13 C12 C17 120.62(7) . . ?
N1 C12 C17 113.84(7) . . ?
C12 C13 C14 119.87(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.76(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.73(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.33(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 N4 125.57(7) . . ?
C16 C17 C12 118.69(7) . . ?
N4 C17 C12 115.74(7) . . ?
C23 C18 C19 120.69(7) . . ?
C23 C18 N4 120.40(7) . . ?
C19 C18 N4 118.87(7) . . ?
C20 C19 C18 118.52(8) . . ?
C20 C19 C24 120.26(7) . . ?
C18 C19 C24 121.05(7) . . ?
C21 C20 C19 121.38(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.55(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.16(8) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.68(8) . . ?
C22 C23 C27 119.22(8) . . ?
C18 C23 C27 122.10(7) . . ?
C19 C24 C26 113.62(8) . . ?
C19 C24 C25 109.10(8) . . ?
C26 C24 C25 110.63(8) . . ?
C19 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.00(8) . . ?
C23 C27 C28 111.21(8) . . ?
C29 C27 C28 111.09(9) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Fe1 178.33(10) . . ?
O2 C31 Fe1 178.54(11) . . ?
O3 C32 Fe1 178.98(9) . . ?
O4 C33 Fe1 177.93(9) . . ?
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 N4 1.8697(7) . ?
Ga1 N1 1.9239(7) . ?
Ga1 Fe1 2.27163(15) . ?
Fe1 C31 1.7788(10) . ?
Fe1 C32 1.7809(10) . ?
Fe1 C33 1.7872(10) . ?
Fe1 C30 1.7909(10) . ?
O1 C30 1.1459(12) . ?
O2 C31 1.1609(13) . ?
O3 C32 1.1572(12) . ?
O4 C33 1.1540(12) . ?
N1 C1 1.3683(10) . ?
N1 C12 1.4114(10) . ?
N2 C1 1.3495(11) . ?
N2 C2 1.3968(11) . ?
N2 C4 1.4879(11) . ?
N3 C1 1.3480(10) . ?
N3 C3 1.3983(11) . ?
N3 C9 1.4858(12) . ?
N4 C17 1.3981(10) . ?
N4 C18 1.4291(10) . ?
C2 C3 1.3628(14) . ?
C2 C7 1.4938(14) . ?
C3 C8 1.4931(12) . ?
C4 C6 1.5231(14) . ?
C4 C5 1.5247(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.5231(14) . ?
C9 C10 1.5246(15) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3925(11) . ?
C12 C17 1.4187(11) . ?
C13 C14 1.3978(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.3925(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.3940(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.3974(11) . ?
C16 H16 0.9500 . ?
C18 C23 1.4066(12) . ?
C18 C19 1.4140(11) . ?
C19 C20 1.3954(12) . ?
C19 C24 1.5214(12) . ?
C20 C21 1.3918(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.3856(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.4033(12) . ?
C22 H22 0.9500 . ?
C23 C27 1.5190(12) . ?
C24 C26 1.5298(13) . ?
C24 C25 1.5371(14) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.5283(15) . ?
C27 C28 1.5338(16) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Ga1 N4 C17 3.02(6) . . . . ?
Fe1 Ga1 N4 C17 -162.85(4) . . . . ?
N1 Ga1 N4 C18 -165.39(7) . . . . ?
Fe1 Ga1 N4 C18 28.74(9) . . . . ?
C3 N3 C1 N2 0.45(10) . . . . ?
C9 N3 C1 N2 -175.61(8) . . . . ?
C3 N3 C1 N1 -176.40(8) . . . . ?
C9 N3 C1 N1 7.54(13) . . . . ?
C2 N2 C1 N3 -0.62(10) . . . . ?
C4 N2 C1 N3 -174.40(8) . . . . ?
C2 N2 C1 N1 176.21(8) . . . . ?
C4 N2 C1 N1 2.43(13) . . . . ?
C12 N1 C1 N3 -112.34(9) . . . . ?
Ga1 N1 C1 N3 84.16(10) . . . . ?
C12 N1 C1 N2 71.35(11) . . . . ?
Ga1 N1 C1 N2 -92.15(10) . . . . ?
C1 N2 C2 C3 0.55(10) . . . . ?
C4 N2 C2 C3 173.80(9) . . . . ?
C1 N2 C2 C7 -179.89(10) . . . . ?
C4 N2 C2 C7 -6.64(16) . . . . ?
N2 C2 C3 N3 -0.26(10) . . . . ?
C7 C2 C3 N3 -179.81(11) . . . . ?
N2 C2 C3 C8 -179.66(9) . . . . ?
C7 C2 C3 C8 0.80(18) . . . . ?
C1 N3 C3 C2 -0.11(10) . . . . ?
C9 N3 C3 C2 175.61(9) . . . . ?
C1 N3 C3 C8 179.32(9) . . . . ?
C9 N3 C3 C8 -4.96(15) . . . . ?
C1 N2 C4 C6 -132.46(9) . . . . ?
C2 N2 C4 C6 55.10(13) . . . . ?
C1 N2 C4 C5 100.50(10) . . . . ?
C2 N2 C4 C5 -71.94(12) . . . . ?
C1 N3 C9 C11 103.67(10) . . . . ?
C3 N3 C9 C11 -71.53(12) . . . . ?
C1 N3 C9 C10 -128.49(9) . . . . ?
C3 N3 C9 C10 56.32(12) . . . . ?
C1 N1 C12 C13 16.97(12) . . . . ?
Ga1 N1 C12 C13 -177.15(7) . . . . ?
C1 N1 C12 C17 -164.61(7) . . . . ?
Ga1 N1 C12 C17 1.27(8) . . . . ?
N1 C12 C13 C14 178.68(8) . . . . ?
C17 C12 C13 C14 0.36(12) . . . . ?
C12 C13 C14 C15 -0.60(13) . . . . ?
C13 C14 C15 C16 0.11(14) . . . . ?
C14 C15 C16 C17 0.63(13) . . . . ?
C15 C16 C17 N4 179.92(8) . . . . ?
C15 C16 C17 C12 -0.86(12) . . . . ?
C18 N4 C17 C16 -14.50(12) . . . . ?
Ga1 N4 C17 C16 176.14(7) . . . . ?
C18 N4 C17 C12 166.26(7) . . . . ?
Ga1 N4 C17 C12 -3.10(9) . . . . ?
C13 C12 C17 C16 0.37(12) . . . . ?
N1 C12 C17 C16 -178.14(7) . . . . ?
C13 C12 C17 N4 179.66(7) . . . . ?
N1 C12 C17 N4 1.16(10) . . . . ?
C17 N4 C18 C23 106.06(9) . . . . ?
Ga1 N4 C18 C23 -86.25(9) . . . . ?
C17 N4 C18 C19 -75.97(10) . . . . ?
Ga1 N4 C18 C19 91.72(9) . . . . ?
C23 C18 C19 C20 -1.36(13) . . . . ?
N4 C18 C19 C20 -179.33(8) . . . . ?
C23 C18 C19 C24 173.85(8) . . . . ?
N4 C18 C19 C24 -4.12(12) . . . . ?
C18 C19 C20 C21 0.64(14) . . . . ?
C24 C19 C20 C21 -174.60(9) . . . . ?
C19 C20 C21 C22 0.43(16) . . . . ?
C20 C21 C22 C23 -0.82(16) . . . . ?
C21 C22 C23 C18 0.11(14) . . . . ?
C21 C22 C23 C27 179.58(9) . . . . ?
C19 C18 C23 C22 0.99(13) . . . . ?
N4 C18 C23 C22 178.92(8) . . . . ?
C19 C18 C23 C27 -178.47(8) . . . . ?
N4 C18 C23 C27 -0.53(13) . . . . ?
C20 C19 C24 C26 -40.46(12) . . . . ?
C18 C19 C24 C26 144.42(8) . . . . ?
C20 C19 C24 C25 83.48(10) . . . . ?
C18 C19 C24 C25 -91.64(10) . . . . ?
C22 C23 C27 C29 60.82(12) . . . . ?
C18 C23 C27 C29 -119.73(10) . . . . ?
C22 C23 C27 C28 -63.40(12) . . . . ?
C18 C23 C27 C28 116.05(10) . . . . ?
