#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:09:05 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568870.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_1568870
loop_
_publ_author_name
'Sun, Xiaofei'
'Hinz, Alexander'
'Schulz, Stephan'
'Zimmermann, Lisa'
'Scheer, Manfred'
'Roesky, Peter W.'
_publ_section_title
;
 Snapshots of sequential polyphosphide rearrangement upon metallatetrylene
 addition.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4769
_journal_page_last               4776
_journal_paper_doi               10.1039/d3sc00806a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C54 H79 Cl Fe Ga N4 P5 Si'
_chemical_formula_sum            'C54 H79 Cl Fe Ga N4 P5 Si'
_chemical_formula_weight         1128.17
_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             2022-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5768(7)
_cell_length_b                   16.8498(4)
_cell_length_c                   22.4111(8)
_cell_measurement_reflns_used    75974
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.98
_cell_volume                     7575.4(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      '362 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55507
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.981
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.1317
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         14803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0633
_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)+(0.0562P)²+24.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11877
_reflns_number_total             14803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00806a2.cif
_cod_data_source_block           xf455clt
_cod_depositor_comments
'Adding full bibliography for 1568870--1568876.cif.'
_cod_database_code               1568870
_shelx_shelxl_version_number     2019/2
_audit_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter
;
;
_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   0.952
_shelx_estimated_absorpt_t_min   0.830
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C35(H35), C49(H49), C52(H52)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C28(H28), C29(H29),
 C30(H30), C39(H39), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   10.1
_stoe_evaluation_integration_b   -0.1
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 83.3
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 60.5
_stoe_evaluation_lana_max_2theta_desired 60.5
_stoe_evaluation_lana_mean_redundancy 3.3
_stoe_evaluation_lana_number_refls_after_or 61978
_stoe_evaluation_lana_number_refls_outliers 16281
_stoe_evaluation_lana_number_refls_total 78259
_stoe_evaluation_lana_number_refls_unique 18801
_stoe_evaluation_lana_number_refls_written 61978
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           8.4   14.6   20.8   27.0   33.2   39.4   45.6   51.8   58.0
#----------------------------------------------------------------------------
<Resolution>    4.40   2.68   1.94   1.51   1.24   1.05   0.92   0.82   0.75
N(total)         629   2825   5968  10174  14813  15845  14281  11334   2390
<Redundancy>     2.9    4.1    4.8    4.9    5.0    4.0    3.0    2.2    1.3
Complet. [%%]    99.4  100.0  100.0  100.0  100.0   99.8   99.5   94.2   34.7
<I/sigma>      124.5   65.8   46.4   26.9   15.3   10.8    5.7    2.4    1.4
R(int)         0.047  0.029  0.025  0.029  0.041  0.049  0.080  0.171  0.284
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     XF455cLT
_stoe_measurement_max_exposure_per_frame '60.0 s'
_stoe_measurement_mean_exposure_per_frame '60.0 s'
_stoe_measurement_min_exposure_per_frame '60.0 s'
_stoe_measurement_total_exposure_time '6.0 h'
_stoe_measurement_total_frame_number 362
_stoe_measurement_total_run_number 6
_stoe_measurement_tube_power     '49.8 W'
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
Ga Ga 0.32282(2) 0.54855(3) 0.54215(2) 0.02672(11) Uani 1 1 d . . . . .
Fe Fe 0.06158(3) 0.80924(3) 0.53711(3) 0.02826(14) Uani 1 1 d . . . . .
Cl Cl 0.42365(5) 0.57939(6) 0.60253(4) 0.0337(2) Uani 1 1 d . . . . .
P1 P 0.19403(5) 0.72009(6) 0.55433(5) 0.0290(2) Uani 1 1 d . . . . .
P2 P 0.14615(6) 0.77621(7) 0.61977(5) 0.0357(3) Uani 1 1 d . . . . .
P3 P 0.05079(7) 0.72154(8) 0.61474(6) 0.0462(3) Uani 1 1 d . . . . .
P4 P 0.02288(6) 0.67948(7) 0.52281(7) 0.0443(3) Uani 1 1 d . . . . .
P5 P 0.10401(5) 0.71371(7) 0.48261(5) 0.0345(2) Uani 1 1 d . . . . .
Si Si 0.23876(5) 0.60325(6) 0.59128(4) 0.0249(2) Uani 1 1 d . . . . .
N1 N 0.26408(16) 0.61273(19) 0.67436(14) 0.0295(7) Uani 1 1 d . . . . .
N2 N 0.18820(16) 0.53524(19) 0.62435(14) 0.0277(7) Uani 1 1 d . . . . .
N3 N 0.33806(16) 0.4406(2) 0.51896(14) 0.0290(7) Uani 1 1 d . . . . .
N4 N 0.32914(16) 0.5996(2) 0.46472(15) 0.0319(7) Uani 1 1 d . . . . .
C1 C 0.0511(2) 0.9239(3) 0.56475(19) 0.0370(10) Uani 1 1 d . . . . .
C2 C -0.01385(19) 0.8913(2) 0.54244(18) 0.0317(9) Uani 1 1 d . . . . .
C3 C -0.0193(2) 0.8698(2) 0.48010(18) 0.0333(9) Uani 1 1 d . . . . .
C4 C 0.0415(2) 0.8897(3) 0.46352(19) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.0857(2) 0.9232(3) 0.5168(2) 0.0393(10) Uani 1 1 d . . . . .
C6 C 0.0768(3) 0.9567(3) 0.6273(2) 0.0533(13) Uani 1 1 d . . . . .
H6A H 0.057109 0.927466 0.656715 0.080 Uiso 1 1 calc R U . . .
H6B H 0.064666 1.012918 0.627834 0.080 Uiso 1 1 calc R U . . .
H6C H 0.125377 0.951356 0.638381 0.080 Uiso 1 1 calc R U . . .
C7 C -0.0675(2) 0.8817(3) 0.5777(2) 0.0465(11) Uani 1 1 d . . . . .
H7A H -0.102609 0.846977 0.555009 0.070 Uiso 1 1 calc R U . . .
H7B H -0.086522 0.933788 0.583431 0.070 Uiso 1 1 calc R U . . .
H7C H -0.048398 0.858211 0.617788 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0793(2) 0.8349(3) 0.4380(2) 0.0480(12) Uani 1 1 d . . . . .
H8A H -0.065307 0.804313 0.405855 0.072 Uiso 1 1 calc R U . . .
H8B H -0.109390 0.877580 0.419376 0.072 Uiso 1 1 calc R U . . .
H8C H -0.102540 0.799814 0.461309 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0554(3) 0.8802(3) 0.4008(2) 0.0576(14) Uani 1 1 d . . . . .
H9A H 0.102667 0.867690 0.404623 0.086 Uiso 1 1 calc R U . . .
H9B H 0.044607 0.929717 0.377820 0.086 Uiso 1 1 calc R U . . .
H9C H 0.028030 0.837028 0.379172 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1549(2) 0.9530(3) 0.5181(3) 0.0582(15) Uani 1 1 d . . . . .
H10A H 0.179779 0.957889 0.560660 0.087 Uiso 1 1 calc R U . . .
H10B H 0.152262 1.004965 0.498120 0.087 Uiso 1 1 calc R U . . .
H10C H 0.177848 0.915484 0.496393 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3098(2) 0.6622(2) 0.72069(17) 0.0334(9) Uani 1 1 d . . . . .
C12 C 0.3368(2) 0.7269(2) 0.68447(18) 0.0351(9) Uani 1 1 d . . . . .
H12A H 0.367105 0.761605 0.712898 0.053 Uiso 1 1 calc R U . . .
H12B H 0.299620 0.758230 0.661116 0.053 Uiso 1 1 calc R U . . .
H12C H 0.360953 0.702061 0.656282 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3671(2) 0.6123(3) 0.7550(2) 0.0447(11) Uani 1 1 d . . . . .
H13A H 0.395638 0.644660 0.786675 0.067 Uiso 1 1 calc R U . . .
H13B H 0.393189 0.592757 0.726413 0.067 Uiso 1 1 calc R U . . .
H13C H 0.349631 0.567180 0.774162 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2734(2) 0.7019(3) 0.76505(19) 0.0436(11) Uani 1 1 d . . . . .
H14A H 0.232651 0.727203 0.741976 0.065 Uiso 1 1 calc R U . . .
H14B H 0.302430 0.742137 0.788969 0.065 Uiso 1 1 calc R U . . .
H14C H 0.261905 0.661907 0.792712 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2167(2) 0.5605(2) 0.68057(17) 0.0297(8) Uani 1 1 d . . . . .
C16 C 0.1973(2) 0.5385(2) 0.73814(17) 0.0339(9) Uani 1 1 d . . . . .
C17 C 0.2286(2) 0.4755(3) 0.77369(18) 0.0366(9) Uani 1 1 d . . . . .
H17 H 0.262784 0.446515 0.760980 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2100(3) 0.4550(3) 0.82752(19) 0.0456(11) Uani 1 1 d . . . . .
H18 H 0.230938 0.411647 0.851455 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1607(3) 0.4982(3) 0.8461(2) 0.0519(13) Uani 1 1 d . . . . .
H19 H 0.148676 0.485416 0.883478 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1287(3) 0.5602(3) 0.8103(2) 0.0495(12) Uani 1 1 d . . . . .
H20 H 0.094507 0.588841 0.823276 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1459(2) 0.5806(3) 0.75610(19) 0.0423(11) Uani 1 1 d . . . . .
H21 H 0.123346 0.622353 0.731419 0.051 Uiso 1 1 calc R U . . .
C22 C 0.13668(19) 0.4740(2) 0.60168(18) 0.0312(8) Uani 1 1 d . . . . .
C23 C 0.1233(2) 0.4797(3) 0.53252(18) 0.0344(9) Uani 1 1 d . . . . .
H23A H 0.105465 0.532409 0.519493 0.052 Uiso 1 1 calc R U . . .
H23B H 0.090801 0.439096 0.514308 0.052 Uiso 1 1 calc R U . . .
H23C H 0.164929 0.471351 0.519054 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0726(2) 0.4894(3) 0.6233(2) 0.0402(10) Uani 1 1 d . . . . .
H24A H 0.081213 0.483243 0.667875 0.060 Uiso 1 1 calc R U . . .
H24B H 0.038411 0.451283 0.603869 0.060 Uiso 1 1 calc R U . . .
H24C H 0.057035 0.543445 0.612122 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1645(2) 0.3919(2) 0.6224(2) 0.0380(10) Uani 1 1 d . . . . .
H25A H 0.203365 0.380937 0.605138 0.057 Uiso 1 1 calc R U . . .
H25B H 0.130184 0.351596 0.608114 0.057 Uiso 1 1 calc R U . . .
H25C H 0.177769 0.390406 0.667166 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3119(2) 0.3676(3) 0.53918(18) 0.0339(9) Uani 1 1 d . . . . .
C27 C 0.34080(19) 0.3343(2) 0.59685(18) 0.0307(8) Uani 1 1 d . . . . .
C28 C 0.3148(2) 0.2634(3) 0.6133(2) 0.0401(10) Uani 1 1 d . . . . .
H28 H 0.332512 0.241446 0.652537 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2641(2) 0.2247(3) 0.5741(2) 0.0434(11) Uani 1 1 d . . . . .
H29 H 0.247958 0.175597 0.585805 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2370(2) 0.2566(3) 0.5181(2) 0.0408(10) Uani 1 1 d . . . . .
H30 H 0.202331 0.228733 0.491155 0.049 Uiso 1 1 calc R U . . .
C31 C 0.25861(19) 0.3293(2) 0.49916(18) 0.0332(9) Uani 1 1 d . . . . .
C32 C 0.3718(2) 0.4139(3) 0.6923(2) 0.0430(11) Uani 1 1 d . . . . .
H32A H 0.338880 0.454271 0.674560 0.064 Uiso 1 1 calc R U . . .
H32B H 0.408892 0.439019 0.721116 0.064 Uiso 1 1 calc R U . . .
H32C H 0.350849 0.374148 0.713822 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4541(2) 0.3157(3) 0.6688(2) 0.0471(11) Uani 1 1 d . . . . .
H33A H 0.436756 0.274082 0.691549 0.071 Uiso 1 1 calc R U . . .
H33B H 0.490036 0.344333 0.696539 0.071 Uiso 1 1 calc R U . . .
H33C H 0.471516 0.291576 0.635739 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3979(2) 0.3738(3) 0.64155(18) 0.0360(9) Uani 1 1 d . . . . .
H34 H 0.416873 0.415859 0.618902 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2242(2) 0.3655(3) 0.43815(19) 0.0470(12) Uani 1 1 d . . . . .
H35 H 0.224208 0.424438 0.443461 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2590(3) 0.3470(4) 0.3855(2) 0.0650(15) Uani 1 1 d . . . . .
H36A H 0.300709 0.377162 0.391488 0.097 Uiso 1 1 calc R U . . .
H36B H 0.229738 0.362000 0.346438 0.097 Uiso 1 1 calc R U . . .
H36C H 0.268821 0.290105 0.385298 0.097 Uiso 1 1 calc R U . . .
C37 C 0.1516(2) 0.3388(3) 0.4174(2) 0.0499(12) Uani 1 1 d . . . . .
H37A H 0.150187 0.282281 0.406870 0.075 Uiso 1 1 calc R U . . .
H37B H 0.129710 0.369592 0.381382 0.075 Uiso 1 1 calc R U . . .
H37C H 0.128344 0.347450 0.450533 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3866(2) 0.4341(3) 0.48737(17) 0.0324(9) Uani 1 1 d . . . . .
C39 C 0.4064(2) 0.4958(3) 0.45366(18) 0.0376(10) Uani 1 1 d . . . . .
H39 H 0.446792 0.487675 0.440607 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3740(2) 0.5682(3) 0.43676(18) 0.0357(9) Uani 1 1 d . . . . .
C41 C 0.4217(2) 0.3556(3) 0.4869(2) 0.0435(11) Uani 1 1 d . . . . .
H41A H 0.445114 0.341961 0.528654 0.065 Uiso 1 1 calc R U . . .
H41B H 0.453864 0.359507 0.460702 0.065 Uiso 1 1 calc R U . . .
H41C H 0.388845 0.314300 0.471009 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3903(2) 0.6095(3) 0.3826(2) 0.0448(11) Uani 1 1 d . . . . .
H42A H 0.357606 0.594558 0.345442 0.067 Uiso 1 1 calc R U . . .
H42B H 0.435002 0.593840 0.378553 0.067 Uiso 1 1 calc R U . . .
H42C H 0.388988 0.667061 0.388440 0.067 Uiso 1 1 calc R U . . .
C43 C 0.2910(2) 0.6682(2) 0.43740(18) 0.0337(9) Uani 1 1 d . . . . .
C44 C 0.2366(2) 0.6566(3) 0.38735(19) 0.0391(10) Uani 1 1 d . . . . .
C45 C 0.2017(2) 0.7231(3) 0.3600(2) 0.0450(11) Uani 1 1 d . . . . .
H45 H 0.164581 0.716204 0.326559 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2199(2) 0.7977(3) 0.3804(2) 0.0461(11) Uani 1 1 d . . . . .
H46 H 0.196492 0.842006 0.359896 0.055 Uiso 1 1 calc R U . . .
C47 C 0.2723(2) 0.8100(3) 0.4308(2) 0.0464(11) Uani 1 1 d . . . . .
H47 H 0.283543 0.862231 0.445546 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3081(2) 0.7451(3) 0.4594(2) 0.0425(10) Uani 1 1 d . . . . .
C49 C 0.2137(3) 0.5757(3) 0.3616(2) 0.0531(13) Uani 1 1 d . . . . .
H49 H 0.246870 0.534640 0.381028 0.064 Uiso 1 1 calc R U . . .
C50 C 0.2072(3) 0.5749(4) 0.2913(2) 0.0712(17) Uani 1 1 d . . . . .
H50A H 0.169319 0.608017 0.271594 0.107 Uiso 1 1 calc R U . . .
H50B H 0.199930 0.520343 0.276085 0.107 Uiso 1 1 calc R U . . .
H50C H 0.248152 0.595800 0.281774 0.107 Uiso 1 1 calc R U . . .
C51 C 0.1452(2) 0.5557(3) 0.3743(2) 0.0498(12) Uani 1 1 d . . . . .
H51A H 0.148656 0.553254 0.418583 0.075 Uiso 1 1 calc R U . . .
H51B H 0.130181 0.504173 0.355954 0.075 Uiso 1 1 calc R U . . .
H51C H 0.113032 0.596777 0.356428 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3644(2) 0.7607(3) 0.5155(2) 0.0523(12) Uani 1 1 d . . . . .
H52 H 0.365763 0.714816 0.544033 0.063 Uiso 1 1 calc R U . . .
C53 C 0.3565(3) 0.8348(3) 0.5502(2) 0.0542(13) Uani 1 1 d . . . . .
H53A H 0.362334 0.881347 0.525714 0.081 Uiso 1 1 calc R U . . .
H53B H 0.390032 0.835651 0.588854 0.081 Uiso 1 1 calc R U . . .
H53C H 0.311814 0.835917 0.558835 0.081 Uiso 1 1 calc R U . . .
C54 C 0.4297(3) 0.7618(4) 0.4955(3) 0.085(2) Uani 1 1 d . . . . .
H54A H 0.437812 0.709464 0.479488 0.128 Uiso 1 1 calc R U . . .
H54B H 0.465889 0.774811 0.530541 0.128 Uiso 1 1 calc R U . . .
H54C H 0.427751 0.801817 0.463408 0.128 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 -2 0.1290
5 7 3 0.1350
-1 2 -1 0.0980
2 -3 2 0.0880
-5 0 6 0.0250
1 0 -1 0.0430
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
Cl Ga Si 106.94(4) . . ?
N3 Ga Cl 101.18(10) . . ?
N3 Ga Si 130.71(10) . . ?
N3 Ga N4 97.30(14) . . ?
N4 Ga Cl 101.23(10) . . ?
N4 Ga Si 115.32(10) . . ?
P2 Fe P3 55.14(5) . . ?
P2 Fe P4 93.32(5) . . ?
P4 Fe P3 54.55(5) . . ?
P5 Fe P2 87.15(4) . . ?
P5 Fe P3 93.61(5) . . ?
P5 Fe P4 55.18(5) . . ?
C1 Fe P2 95.50(11) . . ?
C1 Fe P3 109.70(13) . . ?
C1 Fe P4 150.45(14) . . ?
C1 Fe P5 153.31(14) . . ?
C1 Fe C2 40.14(16) . . ?
C1 Fe C3 66.91(16) . . ?
C1 Fe C4 67.37(17) . . ?
C1 Fe C5 40.25(18) . . ?
C2 Fe P2 123.16(12) . . ?
C2 Fe P3 100.41(12) . . ?
C2 Fe P4 113.09(12) . . ?
C2 Fe P5 149.38(12) . . ?
C2 Fe C3 39.39(16) . . ?
C2 Fe C4 66.53(16) . . ?
C3 Fe P2 161.67(12) . . ?
C3 Fe P3 124.24(12) . . ?
C3 Fe P4 99.85(12) . . ?
C3 Fe P5 110.83(12) . . ?
C4 Fe P2 139.97(13) . . ?
C4 Fe P3 163.56(12) . . ?
C4 Fe P4 119.75(13) . . ?
C4 Fe P5 93.77(12) . . ?
C4 Fe C3 39.32(16) . . ?
C5 Fe P2 103.06(12) . . ?
C5 Fe P3 145.46(14) . . ?
C5 Fe P4 159.82(14) . . ?
C5 Fe P5 113.29(14) . . ?
C5 Fe C2 67.44(16) . . ?
C5 Fe C3 67.27(16) . . ?
C5 Fe C4 40.64(17) . . ?
P2 P1 P5 94.68(6) . . ?
P2 P1 Si 110.13(6) . . ?
P5 P1 Si 116.18(6) . . ?
P1 P2 Fe 86.39(5) . . ?
P3 P2 Fe 62.92(5) . . ?
P3 P2 P1 109.04(6) . . ?
P2 P3 Fe 61.93(4) . . ?
P4 P3 Fe 62.58(5) . . ?
P4 P3 P2 103.87(6) . . ?
P3 P4 Fe 62.87(5) . . ?
P3 P4 P5 104.41(7) . . ?
P5 P4 Fe 61.98(5) . . ?
P1 P5 Fe 86.24(5) . . ?
P4 P5 Fe 62.84(5) . . ?
P4 P5 P1 108.56(6) . . ?
P1 Si Ga 116.04(5) . . ?
P1 Si C15 117.19(11) . . ?
N1 Si Ga 115.16(11) . . ?
N1 Si P1 107.41(12) . . ?
N1 Si C15 36.36(14) . . ?
N2 Si Ga 118.46(11) . . ?
N2 Si P1 118.57(11) . . ?
N2 Si N1 72.42(15) . . ?
N2 Si C15 36.12(14) . . ?
C15 Si Ga 125.63(11) . . ?
C11 N1 Si 138.8(3) . . ?
C15 N1 Si 90.0(2) . . ?
C15 N1 C11 130.8(3) . . ?
C15 N2 Si 90.7(2) . . ?
C15 N2 C22 132.4(3) . . ?
C22 N2 Si 136.9(3) . . ?
C26 N3 Ga 128.1(2) . . ?
C38 N3 Ga 113.5(3) . . ?
C38 N3 C26 117.6(3) . . ?
C40 N4 Ga 115.4(3) . . ?
C40 N4 C43 118.8(3) . . ?
C43 N4 Ga 125.7(3) . . ?
C2 C1 Fe 71.7(2) . . ?
C2 C1 C6 125.5(4) . . ?
C5 C1 Fe 70.0(2) . . ?
C5 C1 C2 108.7(4) . . ?
C5 C1 C6 125.7(4) . . ?
C6 C1 Fe 126.4(3) . . ?
C1 C2 Fe 68.1(2) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 Fe 71.0(2) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C7 125.6(4) . . ?
C7 C2 Fe 126.7(3) . . ?
C2 C3 Fe 69.6(2) . . ?
C2 C3 C8 126.3(4) . . ?
C4 C3 Fe 69.7(2) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 C8 125.3(4) . . ?
C8 C3 Fe 128.0(3) . . ?
C3 C4 Fe 71.0(2) . . ?
C3 C4 C5 107.7(4) . . ?
C3 C4 C9 125.5(4) . . ?
C5 C4 Fe 68.0(2) . . ?
C5 C4 C9 126.7(4) . . ?
C9 C4 Fe 128.3(3) . . ?
C1 C5 Fe 69.7(2) . . ?
C1 C5 C4 107.4(4) . . ?
C1 C5 C10 128.1(4) . . ?
C4 C5 Fe 71.3(2) . . ?
C4 C5 C10 124.4(4) . . ?
C10 C5 Fe 125.5(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 106.0(3) . . ?
N1 C11 C13 110.1(3) . . ?
N1 C11 C14 112.0(4) . . ?
C13 C11 C12 109.3(4) . . ?
C13 C11 C14 110.6(3) . . ?
C14 C11 C12 108.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 Si 53.67(18) . . ?
N1 C15 C16 126.7(3) . . ?
N2 C15 Si 53.16(19) . . ?
N2 C15 N1 106.7(3) . . ?
N2 C15 C16 126.5(4) . . ?
C16 C15 Si 174.5(3) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 C21 120.1(4) . . ?
C21 C16 C15 119.4(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.6 . . ?
C20 C21 C16 118.9(4) . . ?
C20 C21 H21 120.6 . . ?
N2 C22 C23 105.0(3) . . ?
N2 C22 C24 112.0(3) . . ?
N2 C22 C25 109.5(3) . . ?
C23 C22 C24 109.9(3) . . ?
C23 C22 C25 109.8(3) . . ?
C24 C22 C25 110.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N3 120.8(4) . . ?
C31 C26 N3 118.6(4) . . ?
C31 C26 C27 120.6(4) . . ?
C26 C27 C34 122.4(4) . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 C34 119.3(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.1(4) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 C35 122.0(4) . . ?
C30 C31 C26 117.5(4) . . ?
C30 C31 C35 120.5(4) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C27 C34 C32 109.8(3) . . ?
C27 C34 C33 112.7(4) . . ?
C27 C34 H34 108.0 . . ?
C32 C34 C33 110.3(4) . . ?
C32 C34 H34 108.0 . . ?
C33 C34 H34 108.0 . . ?
C31 C35 H35 107.7 . . ?
C31 C35 C36 113.8(4) . . ?
C31 C35 C37 112.6(4) . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C37 C35 C36 107.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 124.1(4) . . ?
N3 C38 C41 119.0(4) . . ?
C39 C38 C41 116.8(4) . . ?
C38 C39 H39 116.0 . . ?
C38 C39 C40 128.0(4) . . ?
C40 C39 H39 116.0 . . ?
N4 C40 C39 123.7(4) . . ?
N4 C40 C42 119.9(4) . . ?
C39 C40 C42 116.3(4) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N4 118.8(4) . . ?
C48 C43 N4 121.1(4) . . ?
C48 C43 C44 120.0(4) . . ?
C43 C44 C49 123.6(4) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 C49 118.0(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(5) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(5) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C52 122.1(4) . . ?
C47 C48 C43 119.9(4) . . ?
C47 C48 C52 118.0(4) . . ?
C44 C49 H49 109.4 . . ?
C44 C49 C50 110.1(5) . . ?
C44 C49 C51 110.4(4) . . ?
C50 C49 H49 109.4 . . ?
C51 C49 H49 109.4 . . ?
C51 C49 C50 108.0(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.5 . . ?
C53 C52 C48 114.7(4) . . ?
C53 C52 H52 107.5 . . ?
C53 C52 C54 110.6(4) . . ?
C54 C52 C48 108.7(5) . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Ga Cl 2.2707(10) . ?
Ga Si 2.4293(11) . ?
Ga N3 1.937(3) . ?
Ga N4 1.967(3) . ?
Fe P2 2.3096(12) . ?
Fe P3 2.3305(13) . ?
Fe P4 2.3245(13) . ?
Fe P5 2.3063(12) . ?
Fe C1 2.054(4) . ?
Fe C2 2.102(4) . ?
Fe C3 2.121(4) . ?
Fe C4 2.103(4) . ?
Fe C5 2.059(4) . ?
P1 P2 2.1583(15) . ?
P1 P5 2.1682(14) . ?
P1 Si 2.2516(14) . ?
P2 P3 2.1478(18) . ?
P3 P4 2.133(2) . ?
P4 P5 2.1448(17) . ?
Si N1 1.825(3) . ?
Si N2 1.813(3) . ?
Si C15 2.266(4) . ?
N1 C11 1.490(5) . ?
N1 C15 1.343(5) . ?
N2 C15 1.336(5) . ?
N2 C22 1.486(5) . ?
N3 C26 1.454(5) . ?
N3 C38 1.352(5) . ?
N4 C40 1.335(5) . ?
N4 C43 1.454(5) . ?
C1 C2 1.427(6) . ?
C1 C5 1.415(6) . ?
C1 C6 1.490(6) . ?
C2 C3 1.423(6) . ?
C2 C7 1.503(6) . ?
C3 C4 1.421(6) . ?
C3 C8 1.498(6) . ?
C4 C5 1.446(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.504(6) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.536(6) . ?
C11 C13 1.512(6) . ?
C11 C14 1.525(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.480(5) . ?
C16 C17 1.397(6) . ?
C16 C21 1.404(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.516(5) . ?
C22 C24 1.525(6) . ?
C22 C25 1.530(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.413(6) . ?
C26 C31 1.409(6) . ?
C27 C28 1.391(6) . ?
C27 C34 1.518(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(6) . ?
C31 C35 1.520(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C34 1.518(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.536(6) . ?
C34 H34 1.0000 . ?
C35 H35 1.0000 . ?
C35 C36 1.542(7) . ?
C35 C37 1.530(6) . ?
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 1.398(6) . ?
C38 C41 1.508(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(6) . ?
C40 C42 1.500(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.410(6) . ?
C43 C48 1.403(6) . ?
C44 C45 1.399(7) . ?
C44 C49 1.514(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.360(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(6) . ?
C48 C52 1.531(7) . ?
C49 H49 1.0000 . ?
C49 C50 1.552(7) . ?
C49 C51 1.537(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.501(7) . ?
C52 C54 1.507(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
Ga Si N1 C11 71.0(4) . . . . ?
Ga Si N1 C15 -116.6(2) . . . . ?
Ga Si N2 C15 112.4(2) . . . . ?
Ga Si N2 C22 -66.4(4) . . . . ?
Ga N3 C26 C27 -79.2(4) . . . . ?
Ga N3 C26 C31 103.1(4) . . . . ?
Ga N3 C38 C39 -23.9(5) . . . . ?
Ga N3 C38 C41 157.1(3) . . . . ?
Ga N4 C40 C39 11.3(5) . . . . ?
Ga N4 C40 C42 -170.9(3) . . . . ?
Ga N4 C43 C44 -103.3(4) . . . . ?
Ga N4 C43 C48 77.8(5) . . . . ?
Fe C1 C2 C3 -60.2(3) . . . . ?
Fe C1 C2 C7 120.2(4) . . . . ?
Fe C1 C5 C4 61.7(3) . . . . ?
Fe C1 C5 C10 -119.8(5) . . . . ?
Fe C2 C3 C4 -59.1(3) . . . . ?
Fe C2 C3 C8 122.9(4) . . . . ?
Fe C3 C4 C5 -58.3(3) . . . . ?
Fe C3 C4 C9 124.0(4) . . . . ?
Fe C4 C5 C1 -60.7(3) . . . . ?
Fe C4 C5 C10 120.8(4) . . . . ?
P1 Si N1 C11 -60.0(4) . . . . ?
P1 Si N1 C15 112.4(2) . . . . ?
P1 Si N2 C15 -97.8(2) . . . . ?
P1 Si N2 C22 83.3(4) . . . . ?
Si N1 C11 C12 6.7(5) . . . . ?
Si N1 C11 C13 -111.3(4) . . . . ?
Si N1 C11 C14 125.1(4) . . . . ?
Si N1 C15 N2 3.8(3) . . . . ?
Si N1 C15 C16 -173.2(4) . . . . ?
Si N2 C15 N1 -3.8(3) . . . . ?
Si N2 C15 C16 173.2(4) . . . . ?
Si N2 C22 C23 -5.8(5) . . . . ?
Si N2 C22 C24 -125.1(4) . . . . ?
Si N2 C22 C25 112.0(4) . . . . ?
N1 Si N2 C15 2.8(2) . . . . ?
N1 Si N2 C22 -176.0(4) . . . . ?
N1 C15 C16 C17 -90.0(5) . . . . ?
N1 C15 C16 C21 91.4(5) . . . . ?
N2 Si N1 C11 -175.2(4) . . . . ?
N2 Si N1 C15 -2.8(2) . . . . ?
N2 C15 C16 C17 93.6(5) . . . . ?
N2 C15 C16 C21 -85.0(6) . . . . ?
N3 C26 C27 C28 -178.5(3) . . . . ?
N3 C26 C27 C34 2.8(6) . . . . ?
N3 C26 C31 C30 176.1(4) . . . . ?
N3 C26 C31 C35 -5.3(6) . . . . ?
N3 C38 C39 C40 -12.6(7) . . . . ?
N4 C43 C44 C45 -177.8(4) . . . . ?
N4 C43 C44 C49 2.5(6) . . . . ?
N4 C43 C48 C47 177.4(4) . . . . ?
N4 C43 C48 C52 -4.0(6) . . . . ?
C1 C2 C3 Fe 58.4(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C8 -178.7(4) . . . . ?
C2 C1 C5 Fe -61.6(3) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
C2 C1 C5 C10 178.5(4) . . . . ?
C2 C3 C4 Fe 59.0(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C9 -177.0(4) . . . . ?
C3 C4 C5 Fe 60.2(3) . . . . ?
C3 C4 C5 C1 -0.5(5) . . . . ?
C3 C4 C5 C10 -179.0(4) . . . . ?
C5 C1 C2 Fe 60.6(3) . . . . ?
C5 C1 C2 C3 0.3(5) . . . . ?
C5 C1 C2 C7 -179.2(4) . . . . ?
C6 C1 C2 Fe -122.2(4) . . . . ?
C6 C1 C2 C3 177.6(4) . . . . ?
C6 C1 C2 C7 -2.0(7) . . . . ?
C6 C1 C5 Fe 121.1(4) . . . . ?
C6 C1 C5 C4 -177.1(4) . . . . ?
C6 C1 C5 C10 1.3(7) . . . . ?
C7 C2 C3 Fe -122.0(4) . . . . ?
C7 C2 C3 C4 178.9(4) . . . . ?
C7 C2 C3 C8 0.8(7) . . . . ?
C8 C3 C4 Fe -122.9(4) . . . . ?
C8 C3 C4 C5 178.8(4) . . . . ?
C8 C3 C4 C9 1.1(7) . . . . ?
C9 C4 C5 Fe -122.2(4) . . . . ?
C9 C4 C5 C1 177.2(4) . . . . ?
C9 C4 C5 C10 -1.3(7) . . . . ?
C11 N1 C15 Si 173.4(5) . . . . ?
C11 N1 C15 N2 177.2(4) . . . . ?
C11 N1 C15 C16 0.2(7) . . . . ?
C15 Si N1 C11 -172.4(5) . . . . ?
C15 Si N2 C22 -178.8(5) . . . . ?
C15 N1 C11 C12 -163.3(4) . . . . ?
C15 N1 C11 C13 78.7(5) . . . . ?
C15 N1 C11 C14 -44.9(6) . . . . ?
C15 N2 C22 C23 175.8(4) . . . . ?
C15 N2 C22 C24 56.5(5) . . . . ?
C15 N2 C22 C25 -66.4(5) . . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
C15 C16 C21 C20 -179.3(4) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C16 C21 C20 2.1(7) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C19 C20 C21 C16 -1.1(8) . . . . ?
C21 C16 C17 C18 -1.2(7) . . . . ?
C22 N2 C15 Si 178.9(5) . . . . ?
C22 N2 C15 N1 175.1(4) . . . . ?
C22 N2 C15 C16 -7.9(7) . . . . ?
C26 N3 C38 C39 165.3(4) . . . . ?
C26 N3 C38 C41 -13.6(5) . . . . ?
C26 C27 C28 C29 2.5(6) . . . . ?
C26 C27 C34 C32 103.1(4) . . . . ?
C26 C27 C34 C33 -133.6(4) . . . . ?
C26 C31 C35 C36 85.4(5) . . . . ?
C26 C31 C35 C37 -152.4(4) . . . . ?
C27 C26 C31 C30 -1.6(6) . . . . ?
C27 C26 C31 C35 177.0(4) . . . . ?
C27 C28 C29 C30 -1.7(7) . . . . ?
C28 C27 C34 C32 -75.7(5) . . . . ?
C28 C27 C34 C33 47.7(5) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 C26 2.5(6) . . . . ?
C29 C30 C31 C35 -176.1(4) . . . . ?
C30 C31 C35 C36 -96.1(5) . . . . ?
C30 C31 C35 C37 26.2(6) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
C31 C26 C27 C34 -179.5(4) . . . . ?
C34 C27 C28 C29 -178.7(4) . . . . ?
C38 N3 C26 C27 90.0(4) . . . . ?
C38 N3 C26 C31 -87.7(4) . . . . ?
C38 C39 C40 N4 20.2(7) . . . . ?
C38 C39 C40 C42 -157.7(4) . . . . ?
C40 N4 C43 C44 78.5(5) . . . . ?
C40 N4 C43 C48 -100.4(5) . . . . ?
C41 C38 C39 C40 166.4(4) . . . . ?
C43 N4 C40 C39 -170.3(4) . . . . ?
C43 N4 C40 C42 7.5(6) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C43 C44 C49 C50 -129.1(5) . . . . ?
C43 C44 C49 C51 111.7(5) . . . . ?
C43 C48 C52 C53 -152.3(5) . . . . ?
C43 C48 C52 C54 83.4(6) . . . . ?
C44 C43 C48 C47 -1.5(7) . . . . ?
C44 C43 C48 C52 177.0(4) . . . . ?
C44 C45 C46 C47 -2.6(7) . . . . ?
C45 C44 C49 C50 51.2(6) . . . . ?
C45 C44 C49 C51 -68.0(5) . . . . ?
C45 C46 C47 C48 2.3(7) . . . . ?
C46 C47 C48 C43 -0.2(7) . . . . ?
C46 C47 C48 C52 -178.8(4) . . . . ?
C47 C48 C52 C53 26.3(7) . . . . ?
C47 C48 C52 C54 -98.1(6) . . . . ?
C48 C43 C44 C45 1.2(6) . . . . ?
C48 C43 C44 C49 -178.5(4) . . . . ?
C49 C44 C45 C46 -179.4(4) . . . . ?
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 -0.425 -0.706 -0.425 2608.4 504.6 ?
