# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2112423'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H86 Fe2 Ga2 O6,C7 H8'
_chemical_formula_sum            'C75 H94 Fe2 Ga2 O6'
_chemical_formula_weight         1342.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.572(3)
_cell_length_b                   28.859(5)
_cell_length_c                   17.651(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.767(5)
_cell_angle_gamma                90
_cell_volume                     6813(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    19358
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            117960
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15691
_reflns_number_gt                12305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     
;
direct - structure invariant direct methods
;
_atom_sites_solution_secondary   
;
direct - structure invariant direct methods
;
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15691
_refine_ls_number_parameters     789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.24680(2) 0.63700(2) 0.15486(2) 0.02456(8) Uani 1 1 d . . . . .
Ga1 Ga 0.34278(2) 0.42809(2) 0.25497(2) 0.01918(6) Uani 1 1 d . . . . .
O1 O 0.06174(13) 0.58555(6) 0.14664(12) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.21009(15) 0.69922(7) 0.27592(11) 0.0503(5) Uani 1 1 d . . . . .
O3 O 0.25188(10) 0.47524(5) 0.28500(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.13648(18) 0.60483(8) 0.15254(14) 0.0310(5) Uani 1 1 d . . . . .
C2 C 0.22434(17) 0.67406(8) 0.22847(15) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.21229(18) 0.64934(8) 0.03604(13) 0.0303(5) Uani 1 1 d . . . . .
C4 C 0.25089(18) 0.69007(8) 0.07376(14) 0.0311(5) Uani 1 1 d . . . . .
C5 C 0.35056(17) 0.68029(8) 0.11303(15) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.37291(18) 0.63361(8) 0.09708(14) 0.0332(5) Uani 1 1 d . . . . .
C7 C 0.28770(19) 0.61392(8) 0.05096(13) 0.0318(5) Uani 1 1 d . . . . .
C8 C 0.1129(2) 0.64332(10) -0.01503(15) 0.0427(6) Uani 1 1 d . . . . .
H8A H 0.0660 0.6652 -0.0007 0.064 Uiso 1 1 calc R U . . .
H8B H 0.0888 0.6124 -0.0096 0.064 Uiso 1 1 calc R U . . .
H8C H 0.1201 0.6485 -0.0675 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2008(2) 0.73644(9) 0.06984(17) 0.0429(6) Uani 1 1 d . . . . .
H9A H 0.2247 0.7552 0.0319 0.064 Uiso 1 1 calc R U . . .
H9B H 0.2159 0.7513 0.1191 0.064 Uiso 1 1 calc R U . . .
H9C H 0.1298 0.7325 0.0560 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4214(2) 0.71520(10) 0.15536(19) 0.0498(7) Uani 1 1 d . . . . .
H10A H 0.4686 0.6997 0.1938 0.075 Uiso 1 1 calc R U . . .
H10B H 0.3845 0.7375 0.1796 0.075 Uiso 1 1 calc R U . . .
H10C H 0.4565 0.7307 0.1198 0.075 Uiso 1 1 calc R U . . .
C11 C 0.4730(2) 0.61064(10) 0.12008(17) 0.0462(7) Uani 1 1 d . . . . .
H11A H 0.5137 0.6165 0.0816 0.069 Uiso 1 1 calc R U . . .
H11B H 0.4639 0.5778 0.1248 0.069 Uiso 1 1 calc R U . . .
H11C H 0.5054 0.6229 0.1685 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2813(2) 0.56633(9) 0.01723(16) 0.0462(7) Uani 1 1 d . . . . .
H12A H 0.3017 0.5672 -0.0323 0.069 Uiso 1 1 calc R U . . .
H12B H 0.2137 0.5554 0.0117 0.069 Uiso 1 1 calc R U . . .
H12C H 0.3245 0.5459 0.0506 0.069 Uiso 1 1 calc R U . . .
C13 C 0.32587(16) 0.59649(7) 0.23550(13) 0.0260(5) Uani 1 1 d . . . . .
C14 C 0.31494(16) 0.54414(7) 0.22770(12) 0.0242(4) Uani 1 1 d . . . . .
H14A H 0.2800 0.5365 0.1766 0.029 Uiso 1 1 calc R U . . .
H14B H 0.3807 0.5300 0.2343 0.029 Uiso 1 1 calc R U . . .
C15 C 0.25754(16) 0.52487(7) 0.28710(12) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.2898 0.5346 0.3378 0.029 Uiso 1 1 calc R U . . .
H15B H 0.1904 0.5376 0.2781 0.029 Uiso 1 1 calc R U . . .
C16 C 0.39095(19) 0.61311(8) 0.29422(15) 0.0378(6) Uani 1 1 d . . . . .
H16A H 0.4280 0.5929 0.3289 0.045 Uiso 1 1 calc R U . . .
H16B H 0.3993 0.6449 0.3005 0.045 Uiso 1 1 calc R U . . .
C17 C 0.32308(15) 0.43092(7) 0.14049(12) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.40157(15) 0.44779(7) 0.10478(12) 0.0227(4) Uani 1 1 d . . . . .
C19 C 0.38729(16) 0.45473(7) 0.02571(12) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.4408 0.4649 0.0034 0.030 Uiso 1 1 calc R U . . .
C20 C 0.29527(17) 0.44696(7) -0.02120(12) 0.0258(5) Uani 1 1 d . . . . .
C21 C 0.21898(17) 0.42985(7) 0.01351(12) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.1571 0.4242 -0.0167 0.029 Uiso 1 1 calc R U . . .
C22 C 0.23113(16) 0.42063(7) 0.09231(12) 0.0224(4) Uani 1 1 d . . . . .
C23 C 0.50416(16) 0.45859(8) 0.15012(13) 0.0280(5) Uani 1 1 d . . . . .
H23A H 0.5498 0.4647 0.1153 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5277 0.4326 0.1821 0.042 Uiso 1 1 calc R U . . .
H23C H 0.5000 0.4853 0.1817 0.042 Uiso 1 1 calc R U . . .
C24 C 0.27954(19) 0.45686(9) -0.10628(12) 0.0328(5) Uani 1 1 d . . . . .
H24A H 0.3225 0.4373 -0.1302 0.049 Uiso 1 1 calc R U . . .
H24B H 0.2950 0.4887 -0.1144 0.049 Uiso 1 1 calc R U . . .
H24C H 0.2111 0.4508 -0.1283 0.049 Uiso 1 1 calc R U . . .
C25 C 0.14456(16) 0.39749(8) 0.12113(12) 0.0273(5) Uani 1 1 d . . . . .
H25A H 0.0830 0.4118 0.0976 0.041 Uiso 1 1 calc R U . . .
H25B H 0.1525 0.4009 0.1759 0.041 Uiso 1 1 calc R U . . .
H25C H 0.1432 0.3652 0.1081 0.041 Uiso 1 1 calc R U . . .
C26 C 0.47258(15) 0.41503(7) 0.32311(12) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.51593(15) 0.44411(7) 0.38409(12) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.60134(16) 0.43033(7) 0.43451(12) 0.0245(4) Uani 1 1 d . . . . .
H28 H 0.6288 0.4500 0.4742 0.029 Uiso 1 1 calc R U . . .
C29 C 0.64617(16) 0.38775(8) 0.42658(12) 0.0255(5) Uani 1 1 d . . . . .
C30 C 0.60555(16) 0.35972(7) 0.36592(13) 0.0255(5) Uani 1 1 d . . . . .
H30 H 0.6357 0.3314 0.3594 0.031 Uiso 1 1 calc R U . . .
C31 C 0.52003(15) 0.37270(7) 0.31370(12) 0.0230(4) Uani 1 1 d . . . . .
C32 C 0.47178(17) 0.49075(7) 0.39633(13) 0.0278(5) Uani 1 1 d . . . . .
H32A H 0.4088 0.4867 0.4133 0.042 Uiso 1 1 calc R U . . .
H32B H 0.4618 0.5078 0.3489 0.042 Uiso 1 1 calc R U . . .
H32C H 0.5166 0.5076 0.4345 0.042 Uiso 1 1 calc R U . . .
C33 C 0.73898(17) 0.37356(8) 0.48227(14) 0.0321(5) Uani 1 1 d . . . . .
H33A H 0.7537 0.3416 0.4741 0.048 Uiso 1 1 calc R U . . .
H33B H 0.7276 0.3777 0.5341 0.048 Uiso 1 1 calc R U . . .
H33C H 0.7944 0.3924 0.4739 0.048 Uiso 1 1 calc R U . . .
C34 C 0.48309(16) 0.33992(8) 0.24814(13) 0.0270(5) Uani 1 1 d . . . . .
H34A H 0.4542 0.3130 0.2677 0.040 Uiso 1 1 calc R U . . .
H34B H 0.5381 0.3307 0.2238 0.040 Uiso 1 1 calc R U . . .
H34C H 0.4335 0.3552 0.2113 0.040 Uiso 1 1 calc R U . . .
Fe2 Fe 0.15589(2) 0.21521(2) 0.21267(2) 0.02492(8) Uani 1 1 d . . . . .
Ga2 Ga 0.17445(2) 0.43951(2) 0.34760(2) 0.01976(6) Uani 1 1 d . . . . .
O4 O 0.33036(15) 0.15783(7) 0.20690(15) 0.0655(7) Uani 1 1 d . . . . .
O5 O 0.15749(17) 0.26253(8) 0.06791(11) 0.0595(6) Uani 1 1 d . . . . .
O6 O 0.25002(10) 0.39157(5) 0.30426(8) 0.0209(3) Uani 1 1 d . . . . .
C35 C 0.2616(2) 0.18069(9) 0.20873(17) 0.0416(6) Uani 1 1 d . . . . .
C36 C 0.1613(2) 0.24459(9) 0.12639(15) 0.0376(6) Uani 1 1 d . . . . .
C37 C 0.05240(16) 0.22713(7) 0.28920(13) 0.0252(5) Uani 1 1 d . . . . .
C38 C 0.00505(16) 0.23267(8) 0.21200(13) 0.0270(5) Uani 1 1 d . . . . .
C39 C 0.01102(17) 0.18943(8) 0.17306(13) 0.0279(5) Uani 1 1 d . . . . .
C40 C 0.06433(17) 0.15789(7) 0.22603(13) 0.0281(5) Uani 1 1 d . . . . .
C41 C 0.09185(16) 0.18141(8) 0.29799(13) 0.0267(5) Uani 1 1 d . . . . .
C42 C 0.05465(18) 0.26218(8) 0.35194(14) 0.0330(5) Uani 1 1 d . . . . .
H42A H 0.0439 0.2925 0.3298 0.050 Uiso 1 1 calc R U . . .
H42B H 0.1185 0.2612 0.3850 0.050 Uiso 1 1 calc R U . . .
H42C H 0.0030 0.2553 0.3812 0.050 Uiso 1 1 calc R U . . .
C43 C -0.05175(19) 0.27433(8) 0.17777(16) 0.0373(6) Uani 1 1 d . . . . .
H43A H -0.1202 0.2719 0.1848 0.056 Uiso 1 1 calc R U . . .
H43B H -0.0489 0.2759 0.1239 0.056 Uiso 1 1 calc R U . . .
H43C H -0.0225 0.3018 0.2028 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0387(2) 0.17857(10) 0.09241(14) 0.0412(6) Uani 1 1 d . . . . .
H44A H -0.0095 0.1511 0.0749 0.062 Uiso 1 1 calc R U . . .
H44B H -0.0297 0.2041 0.0593 0.062 Uiso 1 1 calc R U . . .
H44C H -0.1089 0.1736 0.0914 0.062 Uiso 1 1 calc R U . . .
C45 C 0.0850(2) 0.10793(8) 0.21095(16) 0.0397(6) Uani 1 1 d . . . . .
H45A H 0.0300 0.0892 0.2208 0.060 Uiso 1 1 calc R U . . .
H45B H 0.1450 0.0983 0.2441 0.060 Uiso 1 1 calc R U . . .
H45C H 0.0932 0.1043 0.1583 0.060 Uiso 1 1 calc R U . . .
C46 C 0.1417(2) 0.16101(9) 0.37286(14) 0.0400(6) Uani 1 1 d . . . . .
H46A H 0.1754 0.1850 0.4048 0.060 Uiso 1 1 calc R U . . .
H46B H 0.1893 0.1380 0.3634 0.060 Uiso 1 1 calc R U . . .
H46C H 0.0922 0.1469 0.3983 0.060 Uiso 1 1 calc R U . . .
C47 C 0.24609(16) 0.26011(7) 0.27835(13) 0.0246(4) Uani 1 1 d . . . . .
C48 C 0.22778(16) 0.31109(7) 0.26030(12) 0.0228(4) Uani 1 1 d . . . . .
H48A H 0.1564 0.3160 0.2452 0.027 Uiso 1 1 calc R U . . .
H48B H 0.2593 0.3191 0.2167 0.027 Uiso 1 1 calc R U . . .
C49 C 0.26641(16) 0.34374(7) 0.32615(12) 0.0226(4) Uani 1 1 d . . . . .
H49A H 0.2329 0.3370 0.3693 0.027 Uiso 1 1 calc R U . . .
H49B H 0.3374 0.3385 0.3426 0.027 Uiso 1 1 calc R U . . .
C50 C 0.31521(17) 0.24661(8) 0.33682(14) 0.0315(5) Uani 1 1 d . . . . .
H50A H 0.3532 0.2686 0.3674 0.038 Uiso 1 1 calc R U . . .
H50B H 0.3255 0.2152 0.3471 0.038 Uiso 1 1 calc R U . . .
C51 C 0.03346(16) 0.42499(7) 0.30271(12) 0.0227(4) Uani 1 1 d . . . . .
C52 C -0.01928(16) 0.44252(7) 0.23275(13) 0.0245(4) Uani 1 1 d . . . . .
C53 C -0.11203(16) 0.42415(8) 0.20068(13) 0.0267(5) Uani 1 1 d . . . . .
H53 H -0.1443 0.4355 0.1536 0.032 Uiso 1 1 calc R U . . .
C54 C -0.15746(16) 0.38958(8) 0.23676(13) 0.0279(5) Uani 1 1 d . . . . .
C55 C -0.10883(16) 0.37438(8) 0.30797(13) 0.0277(5) Uani 1 1 d . . . . .
H55 H -0.1395 0.3522 0.3343 0.033 Uiso 1 1 calc R U . . .
C56 C -0.01513(16) 0.39143(7) 0.34113(12) 0.0238(4) Uani 1 1 d . . . . .
C57 C 0.02009(17) 0.48315(8) 0.19287(13) 0.0300(5) Uani 1 1 d . . . . .
H57A H -0.0168 0.4859 0.1416 0.045 Uiso 1 1 calc R U . . .
H57B H 0.0896 0.4783 0.1908 0.045 Uiso 1 1 calc R U . . .
H57C H 0.0125 0.5111 0.2209 0.045 Uiso 1 1 calc R U . . .
C58 C -0.25833(17) 0.37036(9) 0.20167(15) 0.0365(6) Uani 1 1 d . . . . .
H58A H -0.3098 0.3870 0.2213 0.055 Uiso 1 1 calc R U . . .
H58B H -0.2616 0.3382 0.2146 0.055 Uiso 1 1 calc R U . . .
H58C H -0.2677 0.3737 0.1468 0.055 Uiso 1 1 calc R U . . .
C59 C 0.03061(17) 0.37429(8) 0.42014(13) 0.0280(5) Uani 1 1 d . . . . .
H59A H 0.0314 0.3990 0.4567 0.042 Uiso 1 1 calc R U . . .
H59B H 0.0978 0.3641 0.4196 0.042 Uiso 1 1 calc R U . . .
H59C H -0.0083 0.3489 0.4344 0.042 Uiso 1 1 calc R U . . .
C60 C 0.20977(15) 0.45859(7) 0.45716(12) 0.0218(4) Uani 1 1 d . . . . .
C61 C 0.15635(16) 0.49638(7) 0.48093(12) 0.0237(4) Uani 1 1 d . . . . .
C62 C 0.17027(17) 0.50951(7) 0.55806(13) 0.0272(5) Uani 1 1 d . . . . .
H62 H 0.1333 0.5341 0.5727 0.033 Uiso 1 1 calc R U . . .
C63 C 0.23808(18) 0.48680(8) 0.61366(12) 0.0289(5) Uani 1 1 d . . . . .
C64 C 0.29080(17) 0.44993(8) 0.59034(12) 0.0275(5) Uani 1 1 d . . . . .
H64 H 0.3360 0.4342 0.6269 0.033 Uiso 1 1 calc R U . . .
C65 C 0.27832(16) 0.43563(7) 0.51384(12) 0.0232(4) Uani 1 1 d . . . . .
C66 C 0.08354(16) 0.52435(8) 0.42426(13) 0.0289(5) Uani 1 1 d . . . . .
H66A H 0.0379 0.5403 0.4511 0.043 Uiso 1 1 calc R U . . .
H66B H 0.0469 0.5040 0.3867 0.043 Uiso 1 1 calc R U . . .
H66C H 0.1197 0.5465 0.3990 0.043 Uiso 1 1 calc R U . . .
C67 C 0.2558(2) 0.50267(10) 0.69613(13) 0.0405(6) Uani 1 1 d . . . . .
H67A H 0.2925 0.4793 0.7279 0.061 Uiso 1 1 calc R U . . .
H67B H 0.1927 0.5078 0.7125 0.061 Uiso 1 1 calc R U . . .
H67C H 0.2934 0.5310 0.7006 0.061 Uiso 1 1 calc R U . . .
C68 C 0.33952(18) 0.39496(8) 0.49537(13) 0.0328(5) Uani 1 1 d . . . . .
H68A H 0.3002 0.3672 0.4936 0.049 Uiso 1 1 calc R U . . .
H68B H 0.3978 0.3920 0.5343 0.049 Uiso 1 1 calc R U . . .
H68C H 0.3596 0.3998 0.4464 0.049 Uiso 1 1 calc R U . . .
C71 C 0.45613(19) 0.21119(9) 0.54531(14) 0.0350(5) Uani 1 1 d . . . . .
C72 C 0.4395(2) 0.25856(10) 0.54190(18) 0.0492(7) Uani 1 1 d . . . . .
H72 H 0.3742 0.2697 0.5316 0.059 Uiso 1 1 calc R U . . .
C73 C 0.5187(3) 0.28978(11) 0.5537(2) 0.0635(9) Uani 1 1 d . . . . .
H73 H 0.5062 0.3215 0.5498 0.076 Uiso 1 1 calc R U . . .
C74 C 0.6156(2) 0.27383(10) 0.57114(18) 0.0515(7) Uani 1 1 d . . . . .
H74 H 0.6687 0.2946 0.5799 0.062 Uiso 1 1 calc R U . . .
C75 C 0.6329(2) 0.22695(10) 0.57545(15) 0.0426(6) Uani 1 1 d . . . . .
H75 H 0.6980 0.2159 0.5877 0.051 Uiso 1 1 calc R U . . .
C76 C 0.55400(19) 0.19626(9) 0.56162(14) 0.0358(5) Uani 1 1 d . . . . .
H76 H 0.5671 0.1646 0.5633 0.043 Uiso 1 1 calc R U . . .
C77 C 0.3718(2) 0.17770(11) 0.53170(17) 0.0498(7) Uani 1 1 d . . . . .
H77A H 0.3506 0.1736 0.4774 0.075 Uiso 1 1 calc R U . . .
H77B H 0.3171 0.1894 0.5541 0.075 Uiso 1 1 calc R U . . .
H77C H 0.3932 0.1485 0.5548 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C2 1.749(3) . ?
Fe1 C1 1.756(2) . ?
Fe1 C13 2.006(2) . ?
Fe1 C3 2.100(2) . ?
Fe1 C4 2.104(2) . ?
Fe1 C5 2.108(2) . ?
Fe1 C7 2.112(2) . ?
Fe1 C6 2.138(2) . ?
Ga1 O6 1.9556(14) . ?
Ga1 O3 1.9688(14) . ?
Ga1 C26 1.993(2) . ?
Ga1 C17 1.995(2) . ?
O1 C1 1.146(3) . ?
O2 C2 1.149(3) . ?
O3 C15 1.435(2) . ?
O3 Ga2 1.9448(14) . ?
C3 C4 1.408(3) . ?
C3 C7 1.439(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.439(3) . ?
C4 C9 1.497(3) . ?
C5 C6 1.420(3) . ?
C5 C10 1.501(4) . ?
C6 C7 1.415(4) . ?
C6 C11 1.505(3) . ?
C7 C12 1.494(3) . ?
C13 C16 1.332(3) . ?
C13 C14 1.522(3) . ?
C14 C15 1.514(3) . ?
C17 C18 1.413(3) . ?
C17 C22 1.417(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.516(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.381(3) . ?
C20 C24 1.508(3) . ?
C21 C22 1.398(3) . ?
C22 C25 1.513(3) . ?
C26 C31 1.404(3) . ?
C26 C27 1.412(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.504(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.380(3) . ?
C29 C33 1.517(3) . ?
C30 C31 1.405(3) . ?
C31 C34 1.513(3) . ?
Fe2 C36 1.755(3) . ?
Fe2 C35 1.758(3) . ?
Fe2 C47 2.010(2) . ?
Fe2 C41 2.102(2) . ?
Fe2 C40 2.106(2) . ?
Fe2 C38 2.106(2) . ?
Fe2 C39 2.108(2) . ?
Fe2 C37 2.135(2) . ?
Ga2 O6 1.9539(14) . ?
Ga2 C51 1.988(2) . ?
Ga2 C60 1.990(2) . ?
O4 C35 1.148(3) . ?
O5 C36 1.148(3) . ?
O6 C49 1.440(2) . ?
C37 C38 1.414(3) . ?
C37 C41 1.423(3) . ?
C37 C42 1.496(3) . ?
C38 C39 1.434(3) . ?
C38 C43 1.499(3) . ?
C39 C40 1.413(3) . ?
C39 C44 1.502(3) . ?
C40 C41 1.433(3) . ?
C40 C45 1.501(3) . ?
C41 C46 1.499(3) . ?
C47 C50 1.330(3) . ?
C47 C48 1.517(3) . ?
C48 C49 1.519(3) . ?
C51 C56 1.409(3) . ?
C51 C52 1.412(3) . ?
C52 C53 1.394(3) . ?
C52 C57 1.511(3) . ?
C53 C54 1.384(3) . ?
C54 C55 1.388(3) . ?
C54 C58 1.509(3) . ?
C55 C56 1.396(3) . ?
C56 C59 1.510(3) . ?
C60 C65 1.411(3) . ?
C60 C61 1.412(3) . ?
C61 C62 1.395(3) . ?
C61 C66 1.514(3) . ?
C62 C63 1.390(3) . ?
C63 C64 1.383(3) . ?
C63 C67 1.506(3) . ?
C64 C65 1.395(3) . ?
C65 C68 1.505(3) . ?
C71 C76 1.380(3) . ?
C71 C72 1.385(4) . ?
C71 C77 1.486(4) . ?
C72 C73 1.391(4) . ?
C73 C74 1.378(5) . ?
C74 C75 1.373(4) . ?
C75 C76 1.379(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 94.89(11) . . ?
C2 Fe1 C13 88.22(10) . . ?
C1 Fe1 C13 93.43(10) . . ?
C2 Fe1 C3 126.92(10) . . ?
C1 Fe1 C3 91.23(10) . . ?
C13 Fe1 C3 143.99(9) . . ?
C2 Fe1 C4 95.07(11) . . ?
C1 Fe1 C4 119.33(10) . . ?
C13 Fe1 C4 146.54(9) . . ?
C3 Fe1 C4 39.12(9) . . ?
C2 Fe1 C5 96.25(11) . . ?
C1 Fe1 C5 157.34(10) . . ?
C13 Fe1 C5 106.57(9) . . ?
C3 Fe1 C5 66.34(9) . . ?
C4 Fe1 C5 39.97(9) . . ?
C2 Fe1 C7 160.47(10) . . ?
C1 Fe1 C7 99.30(11) . . ?
C13 Fe1 C7 104.16(9) . . ?
C3 Fe1 C7 39.94(9) . . ?
C4 Fe1 C7 66.26(9) . . ?
C5 Fe1 C7 65.98(10) . . ?
C2 Fe1 C6 129.56(11) . . ?
C1 Fe1 C6 135.47(11) . . ?
C13 Fe1 C6 86.36(9) . . ?
C3 Fe1 C6 65.95(9) . . ?
C4 Fe1 C6 65.99(9) . . ?
C5 Fe1 C6 39.06(9) . . ?
C7 Fe1 C6 38.90(10) . . ?
O6 Ga1 O3 76.86(6) . . ?
O6 Ga1 C26 101.50(7) . . ?
O3 Ga1 C26 119.89(7) . . ?
O6 Ga1 C17 119.14(7) . . ?
O3 Ga1 C17 105.19(7) . . ?
C26 Ga1 C17 124.88(8) . . ?
C15 O3 Ga2 123.13(12) . . ?
C15 O3 Ga1 131.58(12) . . ?
Ga2 O3 Ga1 102.13(6) . . ?
O1 C1 Fe1 175.3(2) . . ?
O2 C2 Fe1 178.5(2) . . ?
C4 C3 C7 108.1(2) . . ?
C4 C3 C8 127.3(2) . . ?
C7 C3 C8 124.5(2) . . ?
C4 C3 Fe1 70.57(13) . . ?
C7 C3 Fe1 70.47(13) . . ?
C8 C3 Fe1 127.29(17) . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 C9 126.5(2) . . ?
C5 C4 C9 125.4(2) . . ?
C3 C4 Fe1 70.31(13) . . ?
C5 C4 Fe1 70.16(13) . . ?
C9 C4 Fe1 128.18(17) . . ?
C6 C5 C4 107.8(2) . . ?
C6 C5 C10 126.5(2) . . ?
C4 C5 C10 125.3(2) . . ?
C6 C5 Fe1 71.63(14) . . ?
C4 C5 Fe1 69.86(13) . . ?
C10 C5 Fe1 129.27(19) . . ?
C7 C6 C5 108.3(2) . . ?
C7 C6 C11 126.2(2) . . ?
C5 C6 C11 125.3(2) . . ?
C7 C6 Fe1 69.55(14) . . ?
C5 C6 Fe1 69.31(13) . . ?
C11 C6 Fe1 130.62(18) . . ?
C6 C7 C3 107.9(2) . . ?
C6 C7 C12 125.8(2) . . ?
C3 C7 C12 126.1(2) . . ?
C6 C7 Fe1 71.55(14) . . ?
C3 C7 Fe1 69.59(13) . . ?
C12 C7 Fe1 129.05(18) . . ?
C16 C13 C14 118.0(2) . . ?
C16 C13 Fe1 123.14(17) . . ?
C14 C13 Fe1 118.82(15) . . ?
C15 C14 C13 110.84(18) . . ?
O3 C15 C14 112.36(17) . . ?
C18 C17 C22 117.27(19) . . ?
C18 C17 Ga1 118.97(15) . . ?
C22 C17 Ga1 123.53(15) . . ?
C19 C18 C17 120.66(19) . . ?
C19 C18 C23 117.35(19) . . ?
C17 C18 C23 121.98(19) . . ?
C18 C19 C20 122.1(2) . . ?
C21 C20 C19 117.2(2) . . ?
C21 C20 C24 121.3(2) . . ?
C19 C20 C24 121.5(2) . . ?
C20 C21 C22 122.6(2) . . ?
C21 C22 C17 120.02(19) . . ?
C21 C22 C25 116.82(18) . . ?
C17 C22 C25 123.08(19) . . ?
C31 C26 C27 117.85(19) . . ?
C31 C26 Ga1 118.00(15) . . ?
C27 C26 Ga1 123.97(15) . . ?
C28 C27 C26 120.72(19) . . ?
C28 C27 C32 118.17(19) . . ?
C26 C27 C32 121.11(18) . . ?
C29 C28 C27 121.3(2) . . ?
C30 C29 C28 118.21(19) . . ?
C30 C29 C33 121.5(2) . . ?
C28 C29 C33 120.24(19) . . ?
C29 C30 C31 122.0(2) . . ?
C26 C31 C30 119.92(19) . . ?
C26 C31 C34 122.38(19) . . ?
C30 C31 C34 117.70(19) . . ?
C36 Fe2 C35 94.87(13) . . ?
C36 Fe2 C47 94.47(10) . . ?
C35 Fe2 C47 88.10(10) . . ?
C36 Fe2 C41 158.25(11) . . ?
C35 Fe2 C41 101.83(12) . . ?
C47 Fe2 C41 99.87(9) . . ?
C36 Fe2 C40 126.07(10) . . ?
C35 Fe2 C40 93.47(11) . . ?
C47 Fe2 C40 139.02(9) . . ?
C41 Fe2 C40 39.81(9) . . ?
C36 Fe2 C38 93.61(11) . . ?
C35 Fe2 C38 159.14(10) . . ?
C47 Fe2 C38 110.20(9) . . ?
C41 Fe2 C38 66.14(9) . . ?
C40 Fe2 C38 66.25(9) . . ?
C36 Fe2 C39 93.24(10) . . ?
C35 Fe2 C39 120.58(10) . . ?
C47 Fe2 C39 149.49(9) . . ?
C41 Fe2 C39 66.30(8) . . ?
C40 Fe2 C39 39.19(9) . . ?
C38 Fe2 C39 39.78(9) . . ?
C36 Fe2 C37 126.85(11) . . ?
C35 Fe2 C37 138.19(12) . . ?
C47 Fe2 C37 86.15(8) . . ?
C41 Fe2 C37 39.22(8) . . ?
C40 Fe2 C37 65.91(9) . . ?
C38 Fe2 C37 38.93(8) . . ?
C39 Fe2 C37 65.80(8) . . ?
O3 Ga2 O6 77.46(6) . . ?
O3 Ga2 C51 117.50(8) . . ?
O6 Ga2 C51 103.21(7) . . ?
O3 Ga2 C60 109.95(7) . . ?
O6 Ga2 C60 121.38(7) . . ?
C51 Ga2 C60 120.18(9) . . ?
C49 O6 Ga2 129.86(12) . . ?
C49 O6 Ga1 123.64(12) . . ?
Ga2 O6 Ga1 102.29(6) . . ?
O4 C35 Fe2 179.1(3) . . ?
O5 C36 Fe2 174.7(2) . . ?
C38 C37 C41 108.13(19) . . ?
C38 C37 C42 125.9(2) . . ?
C41 C37 C42 125.9(2) . . ?
C38 C37 Fe2 69.43(13) . . ?
C41 C37 Fe2 69.12(12) . . ?
C42 C37 Fe2 130.10(15) . . ?
C37 C38 C39 108.08(19) . . ?
C37 C38 C43 126.7(2) . . ?
C39 C38 C43 124.9(2) . . ?
C37 C38 Fe2 71.64(13) . . ?
C39 C38 Fe2 70.15(12) . . ?
C43 C38 Fe2 128.84(17) . . ?
C40 C39 C38 107.92(19) . . ?
C40 C39 C44 126.2(2) . . ?
C38 C39 C44 125.7(2) . . ?
C40 C39 Fe2 70.35(13) . . ?
C38 C39 Fe2 70.07(12) . . ?
C44 C39 Fe2 129.24(17) . . ?
C39 C40 C41 107.98(19) . . ?
C39 C40 C45 126.3(2) . . ?
C41 C40 C45 125.7(2) . . ?
C39 C40 Fe2 70.46(13) . . ?
C41 C40 Fe2 69.95(12) . . ?
C45 C40 Fe2 127.08(17) . . ?
C37 C41 C40 107.82(19) . . ?
C37 C41 C46 124.4(2) . . ?
C40 C41 C46 127.3(2) . . ?
C37 C41 Fe2 71.65(12) . . ?
C40 C41 Fe2 70.25(13) . . ?
C46 C41 Fe2 129.37(17) . . ?
C50 C47 C48 121.05(19) . . ?
C50 C47 Fe2 122.63(17) . . ?
C48 C47 Fe2 116.24(15) . . ?
C47 C48 C49 114.71(17) . . ?
O6 C49 C48 111.81(16) . . ?
C56 C51 C52 117.27(19) . . ?
C56 C51 Ga2 116.78(15) . . ?
C52 C51 Ga2 125.74(16) . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 C57 118.2(2) . . ?
C51 C52 C57 121.24(19) . . ?
C54 C53 C52 122.0(2) . . ?
C53 C54 C55 117.7(2) . . ?
C53 C54 C58 121.3(2) . . ?
C55 C54 C58 121.0(2) . . ?
C54 C55 C56 121.8(2) . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 C59 118.3(2) . . ?
C51 C56 C59 121.13(19) . . ?
C65 C60 C61 117.53(19) . . ?
C65 C60 Ga2 125.49(15) . . ?
C61 C60 Ga2 116.83(15) . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 C66 117.71(19) . . ?
C60 C61 C66 121.73(19) . . ?
C63 C62 C61 121.7(2) . . ?
C64 C63 C62 117.8(2) . . ?
C64 C63 C67 121.1(2) . . ?
C62 C63 C67 121.1(2) . . ?
C63 C64 C65 122.1(2) . . ?
C64 C65 C60 120.31(19) . . ?
C64 C65 C68 117.37(19) . . ?
C60 C65 C68 122.31(19) . . ?
C76 C71 C72 117.5(2) . . ?
C76 C71 C77 121.2(2) . . ?
C72 C71 C77 121.3(3) . . ?
C71 C72 C73 121.1(3) . . ?
C74 C73 C72 120.1(3) . . ?
C75 C74 C73 119.3(3) . . ?
C74 C75 C76 120.2(3) . . ?
C71 C76 C75 121.9(2) . . ?

_refine_diff_density_max         1.097
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
