# 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_2_rj161202Ga1
_database_code_depnum_ccdc_archive 'CCDC 2054604'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H76 B8 Ga4 N8 O20'
_chemical_formula_weight         1450.52

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'
B B 0.0013 0.0007 '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'
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'

_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                   8.3230(5)
_cell_length_b                   17.5860(12)
_cell_length_c                   12.3120(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.524(5)
_cell_angle_gamma                90
_cell_volume                     1676.42(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13535
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.715
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            13535
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3752
_reflns_number_gt                2933
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+1.5675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3752
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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
Ga1 Ga 0.18090(3) 0.16467(2) 0.26982(2) 0.01798(8) Uani 1 1 d . . . . .
C1 C 0.3439(3) 0.08300(13) 0.3103(2) 0.0203(5) Uani 1 1 d . . . . .
N1 N -0.0042(3) 0.07012(11) 0.21125(17) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.0979(2) 0.21720(9) 0.36714(14) 0.0213(4) Uani 1 1 d . . . . .
B1 B 0.0520(4) 0.29096(16) 0.3441(2) 0.0253(6) Uani 1 1 d . . . . .
B2 B 0.0605(4) 0.29723(15) 0.1443(2) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.0205(3) 0.33559(10) 0.42417(16) 0.0419(5) Uani 1 1 d . . . . .
C2 C 0.2820(3) 0.01226(13) 0.2652(2) 0.0239(5) Uani 1 1 d . . . . .
N2 N 0.4650(3) 0.22890(12) 0.34692(18) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.0329(2) 0.32665(9) 0.23995(14) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.3911(4) -0.05013(15) 0.2939(3) 0.0377(7) Uani 1 1 d . . . . .
H3 H 0.350670 -0.098024 0.264389 0.045 Uiso 1 1 calc R U . . .
O5 O 0.1074(2) 0.22413(9) 0.13804(13) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.6232(4) 0.03048(19) 0.4123(3) 0.0392(7) Uani 1 1 d . . . . .
H5 H 0.737934 0.036155 0.461675 0.047 Uiso 1 1 calc R U . . .
O4 O 0.0378(2) 0.34653(9) 0.05468(14) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.5615(4) -0.03996(18) 0.3674(3) 0.0446(8) Uani 1 1 d . . . . .
H4 H 0.635663 -0.081552 0.386776 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5144(3) 0.09271(15) 0.3839(2) 0.0275(6) Uani 1 1 d . . . . .
C10 C 0.5677(3) 0.17149(16) 0.4308(2) 0.0350(6) Uani 1 1 d . . . . .
H10A H 0.551058 0.177452 0.504325 0.042 Uiso 1 1 calc R U . . .
H10B H 0.689359 0.178881 0.445319 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0463(4) 0.04644(15) 0.3125(2) 0.0302(6) Uani 1 1 d . . . . .
H9A H -0.111706 0.000074 0.294381 0.045 Uiso 1 1 calc R U . . .
H9B H -0.113229 0.085435 0.330686 0.045 Uiso 1 1 calc R U . . .
H9C H 0.058529 0.038376 0.378542 0.045 Uiso 1 1 calc R U . . .
C8 C -0.1653(3) 0.08458(17) 0.1115(2) 0.0368(7) Uani 1 1 d . . . . .
H8A H -0.234898 0.039410 0.094170 0.055 Uiso 1 1 calc R U . . .
H8B H -0.138559 0.098631 0.044670 0.055 Uiso 1 1 calc R U . . .
H8C H -0.227575 0.125156 0.130497 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0971(3) 0.00917(14) 0.1824(2) 0.0291(6) Uani 1 1 d . . . . .
H7A H 0.091775 0.015665 0.102906 0.035 Uiso 1 1 calc R U . . .
H7AB H 0.048094 -0.040047 0.187981 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5244(4) 0.23441(17) 0.2486(3) 0.0379(7) Uani 1 1 d . . . . .
H11A H 0.456364 0.271558 0.193889 0.057 Uiso 1 1 calc R U . . .
H11B H 0.512006 0.185873 0.210731 0.057 Uiso 1 1 calc R U . . .
H11C H 0.643591 0.249393 0.277034 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4787(4) 0.30346(17) 0.4025(3) 0.0476(8) Uani 1 1 d . . . . .
H12A H 0.410608 0.339751 0.346157 0.071 Uiso 1 1 calc R U . . .
H12B H 0.597311 0.319421 0.432264 0.071 Uiso 1 1 calc R U . . .
H12C H 0.437322 0.300103 0.465580 0.071 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
Ga1 O5 1.8362(15) . ?
Ga1 O1 1.8365(15) . ?
Ga1 C1 1.912(2) . ?
Ga1 N1 2.201(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.386(3) . ?
N1 C8 1.471(3) . ?
N1 C9 1.474(3) . ?
N1 C7 1.485(3) . ?
O1 B1 1.353(3) . ?
B1 O2 1.359(3) . ?
B1 O3 1.383(3) . ?
B2 O5 1.354(3) . ?
B2 O4 1.361(3) . ?
B2 O3 1.381(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.503(4) . ?
N2 C12 1.464(3) . ?
N2 C11 1.469(3) . ?
N2 C10 1.473(3) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C5 C4 1.377(5) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C6 C10 1.504(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
O5 Ga1 O1 101.94(7) . . ?
O5 Ga1 C1 129.25(8) . . ?
O1 Ga1 C1 127.48(8) . . ?
O5 Ga1 N1 100.05(7) . . ?
O1 Ga1 N1 102.02(7) . . ?
C1 Ga1 N1 82.08(9) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 Ga1 116.57(18) . . ?
C6 C1 Ga1 122.42(18) . . ?
C8 N1 C9 109.2(2) . . ?
C8 N1 C7 110.4(2) . . ?
C9 N1 C7 109.31(19) . . ?
C8 N1 Ga1 117.20(16) . . ?
C9 N1 Ga1 106.95(15) . . ?
C7 N1 Ga1 103.48(14) . . ?
B1 O1 Ga1 119.38(15) . . ?
O1 B1 O2 121.1(2) . . ?
O1 B1 O3 123.9(2) . . ?
O2 B1 O3 115.0(2) . . ?
O5 B2 O4 121.1(2) . . ?
O5 B2 O3 123.1(2) . . ?
O4 B2 O3 115.8(2) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C7 116.3(2) . . ?
C3 C2 C7 123.8(2) . . ?
C12 N2 C11 109.5(2) . . ?
C12 N2 C10 111.1(2) . . ?
C11 N2 C10 109.8(2) . . ?
B2 O3 B1 128.5(2) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
B2 O5 Ga1 120.00(15) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C10 123.9(3) . . ?
C1 C6 C10 116.9(2) . . ?
N2 C10 C6 110.4(2) . . ?
N2 C10 H10A 109.6 . . ?
C6 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 C2 109.96(19) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7AB 109.7 . . ?
C2 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_6_rj160511Ga1
_database_code_depnum_ccdc_archive 'CCDC 2054608'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;









_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.99 H37 B2 Fe2 Ga N2 O3'
_chemical_formula_weight         700.58

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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                   12.371(3)
_cell_length_b                   17.560(2)
_cell_length_c                   13.898(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.591(15)
_cell_angle_gamma                90
_cell_volume                     3019.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24882
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.871
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.204
-1 0 0 0.123
0 -1 0 0.032
0 1 0 0.075
0 0 -1 0.111
0 0 1 0.123
-1 0 1 0.141


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            24882
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6890
_reflns_number_gt                4528
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0393P)²+16.2770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6890
_refine_ls_number_parameters     339
_refine_ls_number_restraints     940
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_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
Ga1 Ga 0.80478(5) 0.10913(4) 0.39171(4) 0.03690(18) Uani 1 1 d . . . . .
Fe2 Fe 0.42129(7) 0.22861(5) 0.23741(6) 0.0434(2) Uani 1 1 d . . . . .
O1 O 0.8092(3) 0.0391(2) 0.2931(3) 0.0390(9) Uani 1 1 d . . . . .
N1 N 0.9149(4) 0.1984(3) 0.3159(4) 0.0388(10) Uani 1 1 d . . . . .
N2 N 0.7402(4) 0.0331(3) 0.5110(4) 0.0454(12) Uani 1 1 d . . . . .
C1 C 0.9161(4) 0.1223(3) 0.4875(4) 0.0327(11) Uani 1 1 d . . . . .
C2 C 0.9922(4) 0.1798(3) 0.4784(4) 0.0354(12) Uani 1 1 d . . . . .
C3 C 1.0745(5) 0.1858(3) 0.5464(4) 0.0422(13) Uani 1 1 d . . . . .
H3 H 1.126050 0.224082 0.541257 0.051 Uiso 1 1 d R U . . .
C4 C 1.0794(5) 0.1350(4) 0.6221(4) 0.0456(14) Uani 1 1 d . . . . .
H4 H 1.134474 0.139513 0.667742 0.055 Uiso 1 1 d R U . . .
C5 C 1.0043(5) 0.0777(4) 0.6314(4) 0.0408(13) Uani 1 1 d . . . . .
H5 H 1.009249 0.043373 0.682215 0.049 Uiso 1 1 d R U . . .
C6 C 0.9214(4) 0.0719(3) 0.5641(4) 0.0358(11) Uani 1 1 d . . . . .
C7 C 0.9761(5) 0.2347(3) 0.3957(5) 0.0457(14) Uani 1 1 d . . . . .
H7A H 1.046177 0.251291 0.373010 0.055 Uiso 1 1 d R U . . .
H7B H 0.937143 0.279266 0.417759 0.055 Uiso 1 1 d R U . . .
C8 C 0.9899(5) 0.1555(4) 0.2545(4) 0.0433(14) Uani 1 1 d . . . . .
H8A H 0.948268 0.125345 0.210001 0.052 Uiso 1 1 d R U . . .
H8B H 1.034402 0.122625 0.293451 0.052 Uiso 1 1 d R U . . .
H8C H 1.034946 0.190094 0.219591 0.052 Uiso 1 1 d R U . . .
C9 C 0.8573(5) 0.2556(4) 0.2583(5) 0.0564(18) Uani 1 1 d . . . . .
H9A H 0.908535 0.286980 0.225386 0.068 Uiso 1 1 d R U . . .
H9B H 0.814497 0.286641 0.300137 0.068 Uiso 1 1 d R U . . .
H9C H 0.811026 0.230791 0.212157 0.068 Uiso 1 1 d R U . . .
C10 C 0.8379(4) 0.0094(3) 0.5647(4) 0.0412(13) Uani 1 1 d . . . . .
H10A H 0.867463 -0.036434 0.536410 0.049 Uiso 1 1 d R U . . .
H10B H 0.818720 -0.001694 0.630753 0.049 Uiso 1 1 d R U . . .
C11 C 0.6773(5) -0.0328(5) 0.4781(6) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.652604 -0.060581 0.533130 0.080 Uiso 1 1 d R U . . .
H11B H 0.722236 -0.065102 0.439706 0.080 Uiso 1 1 d R U . . .
H11C H 0.616221 -0.016211 0.440425 0.080 Uiso 1 1 d R U . . .
C12 C 0.6734(5) 0.0819(5) 0.5727(5) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.617241 0.105386 0.534852 0.075 Uiso 1 1 d R U . . .
H12B H 0.717537 0.120627 0.601985 0.075 Uiso 1 1 d R U . . .
H12C H 0.641549 0.051066 0.621942 0.075 Uiso 1 1 d R U . . .
Fe1 Fe 0.7490(15) 0.0066(3) 0.0092(4) 0.0402(16) Uani 0.57(4) 1 d . . P A 1
O2 O 0.6280(4) 0.0624(3) 0.2490(4) 0.0367(5) Uani 0.706(5) 1 d . . P A 1
O3 O 0.6724(5) 0.1501(4) 0.3757(4) 0.0367(5) Uani 0.706(5) 1 d . . P A 1
C13 C 0.7429(7) -0.0315(7) 0.1489(7) 0.0367(5) Uani 0.533(7) 1 d D . P A 1
C14 C 0.8375(8) -0.0673(6) 0.1178(6) 0.0367(5) Uani 0.533(7) 1 d D . P A 1
H14 H 0.904503 -0.064090 0.148449 0.044 Uiso 0.533(7) 1 calc R U P A 1
C15 C 0.8157(8) -0.1086(6) 0.0337(6) 0.0367(5) Uani 0.533(7) 1 d D . P A 1
H15 H 0.869368 -0.134216 -0.006382 0.044 Uiso 0.533(7) 1 calc R U P A 1
C16 C 0.7065(7) -0.0976(6) 0.0101(6) 0.0367(5) Uani 0.533(7) 1 d D . P A 1
H16 H 0.665893 -0.124069 -0.040758 0.044 Uiso 0.533(7) 1 calc R U P A 1
C17 C 0.6632(7) -0.0499(6) 0.0805(6) 0.0367(5) Uani 0.533(7) 1 d D . P A 1
H17 H 0.585743 -0.040457 0.088739 0.044 Uiso 0.533(7) 1 calc R U P A 1
C18 C 0.7896(7) 0.1180(6) 0.0080(7) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
H18 H 0.789597 0.151655 0.064236 0.060 Uiso 0.656(9) 1 calc R U P A 1
C19 C 0.7000(7) 0.1030(6) -0.0513(6) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
H19 H 0.630551 0.122356 -0.044640 0.060 Uiso 0.656(9) 1 calc R U P A 1
C20 C 0.7358(7) 0.0530(5) -0.1227(6) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
H20 H 0.691481 0.032957 -0.175836 0.060 Uiso 0.656(9) 1 calc R U P A 1
C21 C 0.8450(7) 0.0362(6) -0.1060(6) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
H21 H 0.887848 0.004499 -0.143347 0.060 Uiso 0.656(9) 1 calc R U P A 1
C22 C 0.8783(7) 0.0754(5) -0.0231(6) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
H22 H 0.946434 0.073484 0.005699 0.060 Uiso 0.656(9) 1 calc R U P A 1
C23 C 0.4773(7) 0.1401(5) 0.3163(6) 0.0502(8) Uani 0.656(9) 1 d D . P A 1
C24 C 0.4027(6) 0.1129(5) 0.2481(6) 0.0502(8) Uani 0.662(5) 1 d D . P A 1
H24 H 0.415534 0.074969 0.197798 0.060 Uiso 0.662(5) 1 calc R U P A 1
C25 C 0.3056(7) 0.1509(5) 0.2670(6) 0.0502(8) Uani 0.662(5) 1 d D . P A 1
H25 H 0.237809 0.144344 0.230858 0.060 Uiso 0.662(5) 1 calc R U P A 1
C26 C 0.3226(7) 0.2028(6) 0.3421(7) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H26 H 0.267939 0.236639 0.369445 0.064 Uiso 0.662(5) 1 calc R U P A 1
C27 C 0.4308(6) 0.1978(5) 0.3719(6) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H27 H 0.465510 0.225939 0.424680 0.064 Uiso 0.662(5) 1 calc R U P A 1
C28 C 0.4840(6) 0.2456(5) 0.0999(7) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H28 H 0.493650 0.206430 0.050448 0.064 Uiso 0.662(5) 1 calc R U P A 1
C29 C 0.3902(7) 0.2884(5) 0.1151(6) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H29 H 0.323640 0.285886 0.076386 0.064 Uiso 0.662(5) 1 calc R U P A 1
C30 C 0.4086(7) 0.3362(5) 0.1942(6) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H30 H 0.358048 0.374080 0.219237 0.064 Uiso 0.662(5) 1 calc R U P A 1
C31 C 0.5148(6) 0.3243(5) 0.2266(7) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H31 H 0.550682 0.350974 0.280014 0.064 Uiso 0.662(5) 1 calc R U P A 1
C32 C 0.5607(7) 0.2676(5) 0.1692(6) 0.0531(8) Uani 0.662(5) 1 d D . P A 1
H32 H 0.633506 0.246305 0.176984 0.064 Uiso 0.662(5) 1 calc R U P A 1
B1 B 0.7282(9) 0.0270(6) 0.2373(7) 0.0367(5) Uani 0.706(5) 1 d . . P A 1
B2 B 0.6017(7) 0.1174(6) 0.3157(6) 0.0367(5) Uani 0.706(5) 1 d . . P A 1
Fe1A Fe 0.7904(16) 0.0034(3) 0.0115(4) 0.0341(16) Uani 0.43(4) 1 d . . P A 2
O2A O 0.6476(10) 0.1085(8) 0.2136(9) 0.0367(5) Uani 0.294(5) 1 d . . P A 2
O3A O 0.6895(11) 0.1789(9) 0.3572(10) 0.0367(5) Uani 0.294(5) 1 d . . P A 2
C13A C 0.7098(8) -0.0185(7) 0.1460(8) 0.0367(5) Uani 0.467(7) 1 d D . P A 2
C14A C 0.7927(9) -0.0657(6) 0.1127(7) 0.0367(5) Uani 0.467(7) 1 d D . P A 2
H14A H 0.857933 -0.077505 0.150490 0.044 Uiso 0.467(7) 1 calc R U P A 2
C15A C 0.7606(9) -0.1068(6) 0.0310(7) 0.0367(5) Uani 0.467(7) 1 d D . P A 2
H15A H 0.798692 -0.149691 0.001645 0.044 Uiso 0.467(7) 1 calc R U P A 2
C16A C 0.6518(9) -0.0870(6) 0.0174(8) 0.0367(5) Uani 0.467(7) 1 d D . P A 2
H16A H 0.607609 -0.102569 -0.038082 0.044 Uiso 0.467(7) 1 calc R U P A 2
C17A C 0.6216(8) -0.0314(7) 0.0841(7) 0.0367(5) Uani 0.467(7) 1 d D . P A 2
H17A H 0.554860 -0.001391 0.081848 0.044 Uiso 0.467(7) 1 calc R U P A 2
C18A C 0.8267(11) 0.1157(12) 0.0165(12) 0.0502(8) Uani 0.344(9) 1 d D . P A 2
H18A H 0.820424 0.148051 0.073702 0.060 Uiso 0.344(9) 1 calc R U P A 2
C19A C 0.7445(13) 0.1039(10) -0.0518(11) 0.0502(8) Uani 0.344(9) 1 d D . P A 2
H19A H 0.675755 0.125330 -0.051151 0.060 Uiso 0.344(9) 1 calc R U P A 2
C20A C 0.7845(12) 0.0538(10) -0.1213(12) 0.0502(8) Uani 0.344(9) 1 d D . P A 2
H20A H 0.745808 0.034992 -0.178412 0.060 Uiso 0.344(9) 1 calc R U P A 2
C21A C 0.8923(13) 0.0392(10) -0.0960(11) 0.0502(8) Uani 0.344(9) 1 d D . P A 2
H21A H 0.938338 0.007391 -0.130083 0.060 Uiso 0.344(9) 1 calc R U P A 2
C22A C 0.9214(12) 0.0791(10) -0.0125(11) 0.0502(8) Uani 0.344(9) 1 d D . P A 2
H22A H 0.989011 0.080850 0.017298 0.060 Uiso 0.344(9) 1 calc R U P A 2
C23A C 0.3776(13) 0.1231(10) 0.2769(10) 0.0502(8) Uani 0.338(5) 1 d D . P A 2
H23A H 0.408660 0.074107 0.257622 0.060 Uiso 0.338(5) 1 calc R U P A 2
C24A C 0.3920(14) 0.1630(8) 0.3633(11) 0.0502(8) Uani 0.338(5) 1 d D . P A 2
H24A H 0.444660 0.151206 0.414275 0.060 Uiso 0.338(5) 1 calc R U P A 2
C25A C 0.2483(13) 0.2264(9) 0.2834(10) 0.0502(8) Uani 0.338(5) 1 d D . P A 2
H25A H 0.187087 0.259798 0.268162 0.060 Uiso 0.338(5) 1 calc R U P A 2
C26A C 0.2900(13) 0.1625(9) 0.2363(12) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H26A H 0.258196 0.145573 0.175055 0.064 Uiso 0.338(5) 1 calc R U P A 2
C27A C 0.3216(13) 0.2254(10) 0.3609(13) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H27A H 0.323214 0.265429 0.410027 0.064 Uiso 0.338(5) 1 calc R U P A 2
C28A C 0.5157(14) 0.2429(10) 0.1362(10) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H28A H 0.530759 0.209455 0.086216 0.064 Uiso 0.338(5) 1 calc R U P A 2
C29A C 0.4400(14) 0.3020(9) 0.1287(11) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H29A H 0.390176 0.314188 0.075575 0.064 Uiso 0.338(5) 1 calc R U P A 2
C30A C 0.4580(16) 0.3411(10) 0.2152(10) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H30A H 0.411071 0.382544 0.236719 0.064 Uiso 0.338(5) 1 calc R U P A 2
C31A C 0.5297(13) 0.3032(9) 0.2774(12) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
H31A H 0.549099 0.317777 0.343437 0.064 Uiso 0.338(5) 1 calc R U P A 2
C32A C 0.5662(14) 0.2395(9) 0.2266(10) 0.0531(8) Uani 0.338(5) 1 d D . P A 2
B1A B 0.718(2) 0.0488(15) 0.2196(18) 0.0367(5) Uani 0.294(5) 1 d . . P A 2
B2A B 0.6396(17) 0.1736(13) 0.2715(16) 0.0367(5) Uani 0.294(5) 1 d . . P A 2


_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
Ga1 O3 1.800(6) . ?
Ga1 O1 1.843(4) . ?
Ga1 C1 1.919(5) . ?
Ga1 O3A 1.936(15) . ?
Ga1 N2 2.279(5) . ?
Ga1 N1 2.335(5) . ?
Fe2 C32A 1.811(18) . ?
Fe2 C28A 1.855(17) . ?
Fe2 C27 1.949(9) . ?
Fe2 C31A 1.952(17) . ?
Fe2 C26 1.962(11) . ?
Fe2 C30 1.987(10) . ?
Fe2 C26A 1.996(19) . ?
Fe2 C29A 2.001(17) . ?
Fe2 C23A 2.009(18) . ?
Fe2 C23 2.020(9) . ?
Fe2 C25 2.022(9) . ?
Fe2 C29 2.032(9) . ?
O1 B1 1.278(11) . ?
O1 B1A 1.52(2) . ?
N1 C9 1.464(7) . ?
N1 C8 1.475(7) . ?
N1 C7 1.481(7) . ?
N2 C11 1.465(8) . ?
N2 C12 1.473(8) . ?
N2 C10 1.473(7) . ?
C1 C6 1.385(8) . ?
C1 C2 1.388(8) . ?
C2 C3 1.386(7) . ?
C2 C7 1.512(8) . ?
C3 C4 1.379(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9301 . ?
C6 C10 1.507(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9701 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9601 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Fe1 C17 1.765(14) . ?
Fe1 C16 1.904(11) . ?
Fe1 C19 1.982(14) . ?
Fe1 C20 2.012(11) . ?
Fe1 C18 2.019(12) . ?
Fe1 C13 2.055(12) . ?
Fe1 C22 2.058(16) . ?
Fe1 C21 2.070(13) . ?
Fe1 C15 2.210(15) . ?
Fe1 C14 2.264(17) . ?
O2 B2 1.380(11) . ?
O2 B1 1.398(12) . ?
O3 B2 1.332(10) . ?
C13 C17 1.4002(11) . ?
C13 C14 1.4002(11) . ?
C13 B1 1.613(14) . ?
C14 C15 1.4000(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.4000(11) . ?
C15 H15 0.9800 . ?
C16 C17 1.4001(10) . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C18 C19 1.4000(11) . ?
C18 C22 1.4001(11) . ?
C18 H18 0.9800 . ?
C19 C20 1.4000(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.4001(11) . ?
C20 H20 0.9800 . ?
C21 C22 1.4002(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.4004(10) . ?
C23 C24 1.4005(11) . ?
C23 B2 1.590(12) . ?
C24 C25 1.4000(11) . ?
C24 H24 0.9800 . ?
C25 C26 1.4002(11) . ?
C25 H25 0.9800 . ?
C26 C27 1.4003(11) . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C28 C29 1.3999(11) . ?
C28 C32 1.4000(11) . ?
C28 H28 0.9800 . ?
C29 C30 1.4000(11) . ?
C29 H29 0.9800 . ?
C30 C31 1.4001(11) . ?
C30 H30 0.9800 . ?
C31 C32 1.3998(10) . ?
C31 H31 0.9800 . ?
C32 H32 0.9800 . ?
Fe1A C14A 1.858(13) . ?
Fe1A C15A 1.989(13) . ?
Fe1A C18A 2.02(2) . ?
Fe1A C20A 2.047(18) . ?
Fe1A C19A 2.05(2) . ?
Fe1A C21A 2.06(2) . ?
Fe1A C22A 2.12(2) . ?
Fe1A C13A 2.162(16) . ?
Fe1A C16A 2.339(18) . ?
Fe1A C17A 2.41(2) . ?
O2A B1A 1.37(3) . ?
O2A B2A 1.40(3) . ?
O3A B2A 1.34(2) . ?
C13A C14A 1.4001(11) . ?
C13A C17A 1.4002(11) . ?
C13A B1A 1.57(3) . ?
C14A C15A 1.4002(11) . ?
C14A H14A 0.9800 . ?
C15A C16A 1.4001(11) . ?
C15A H15A 0.9800 . ?
C16A C17A 1.4001(10) . ?
C16A H16A 0.9800 . ?
C17A H17A 0.9800 . ?
C18A C22A 1.3999(11) . ?
C18A C19A 1.4000(11) . ?
C18A H18A 0.9800 . ?
C19A C20A 1.4002(11) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3999(11) . ?
C20A H20A 0.9800 . ?
C21A C22A 1.3999(11) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A C26A 1.4000(11) . ?
C23A C24A 1.4001(11) . ?
C23A H23A 0.9800 . ?
C24A C27A 1.4001(10) . ?
C24A H24A 0.9800 . ?
C25A C27A 1.3999(11) . ?
C25A C26A 1.4001(10) . ?
C25A H25A 0.9800 . ?
C26A H26A 0.9800 . ?
C27A H27A 0.9800 . ?
C28A C32A 1.4001(11) . ?
C28A C29A 1.4002(10) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.4002(11) . ?
C29A H29A 0.9800 . ?
C30A C31A 1.4000(11) . ?
C30A H30A 0.9800 . ?
C31A C32A 1.4000(10) . ?
C31A H31A 0.9800 . ?
C32A B2A 1.59(3) . ?

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
O3 Ga1 O1 102.0(2) . . ?
O3 Ga1 C1 133.1(2) . . ?
O1 Ga1 C1 124.72(19) . . ?
O1 Ga1 O3A 105.4(4) . . ?
C1 Ga1 O3A 128.1(5) . . ?
O3 Ga1 N2 89.9(2) . . ?
O1 Ga1 N2 99.42(18) . . ?
C1 Ga1 N2 79.6(2) . . ?
O3A Ga1 N2 106.7(5) . . ?
O3 Ga1 N1 102.1(2) . . ?
O1 Ga1 N1 95.19(17) . . ?
C1 Ga1 N1 79.3(2) . . ?
O3A Ga1 N1 84.0(5) . . ?
N2 Ga1 N1 158.70(17) . . ?
C32A Fe2 C28A 44.9(3) . . ?
C32A Fe2 C31A 43.5(3) . . ?
C28A Fe2 C31A 71.9(7) . . ?
C27 Fe2 C26 41.97(15) . . ?
C27 Fe2 C30 123.9(4) . . ?
C26 Fe2 C30 113.3(4) . . ?
C32A Fe2 C26A 150.1(6) . . ?
C28A Fe2 C26A 126.2(7) . . ?
C31A Fe2 C26A 161.7(7) . . ?
C32A Fe2 C29A 75.4(6) . . ?
C28A Fe2 C29A 42.4(3) . . ?
C31A Fe2 C29A 72.4(6) . . ?
C26A Fe2 C29A 118.0(7) . . ?
C32A Fe2 C23A 112.9(7) . . ?
C28A Fe2 C23A 120.4(7) . . ?
C31A Fe2 C23A 136.7(6) . . ?
C26A Fe2 C23A 40.9(3) . . ?
C29A Fe2 C23A 146.5(6) . . ?
C27 Fe2 C23 41.27(13) . . ?
C26 Fe2 C23 68.4(4) . . ?
C30 Fe2 C23 157.0(3) . . ?
C27 Fe2 C25 69.7(4) . . ?
C26 Fe2 C25 41.12(14) . . ?
C30 Fe2 C25 130.4(3) . . ?
C23 Fe2 C25 67.1(3) . . ?
C27 Fe2 C29 162.9(3) . . ?
C26 Fe2 C29 128.8(3) . . ?
C30 Fe2 C29 40.75(13) . . ?
C23 Fe2 C29 155.9(3) . . ?
C25 Fe2 C29 113.0(4) . . ?
B1 O1 Ga1 122.2(6) . . ?
B1A O1 Ga1 113.4(11) . . ?
C9 N1 C8 109.9(5) . . ?
C9 N1 C7 110.9(5) . . ?
C8 N1 C7 109.5(5) . . ?
C9 N1 Ga1 115.1(4) . . ?
C8 N1 Ga1 106.9(3) . . ?
C7 N1 Ga1 104.4(4) . . ?
C11 N2 C12 110.0(5) . . ?
C11 N2 C10 111.4(6) . . ?
C12 N2 C10 109.3(5) . . ?
C11 N2 Ga1 115.1(4) . . ?
C12 N2 Ga1 106.6(4) . . ?
C10 N2 Ga1 104.0(3) . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 Ga1 119.0(4) . . ?
C2 C1 Ga1 120.5(4) . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 C7 124.1(5) . . ?
C1 C2 C7 116.7(5) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C10 123.6(6) . . ?
C1 C6 C10 116.2(5) . . ?
N1 C7 C2 110.9(5) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.1 . . ?
N1 C7 H7B 109.4 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 110.0 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.9 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.7 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.5(5) . . ?
N2 C10 H10A 109.9 . . ?
C6 C10 H10A 109.9 . . ?
N2 C10 H10B 109.3 . . ?
C6 C10 H10B 109.0 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 110.1 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.7 . . ?
N2 C12 H12B 109.8 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 108.9 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 Fe1 C16 44.7(2) . . ?
C17 Fe1 C19 122.4(11) . . ?
C16 Fe1 C19 137.8(10) . . ?
C17 Fe1 C20 134.1(10) . . ?
C16 Fe1 C20 112.0(5) . . ?
C19 Fe1 C20 41.0(2) . . ?
C17 Fe1 C18 134.4(6) . . ?
C16 Fe1 C18 178.4(12) . . ?
C19 Fe1 C18 40.95(19) . . ?
C20 Fe1 C18 67.6(4) . . ?
C17 Fe1 C13 42.2(2) . . ?
C16 Fe1 C13 70.7(4) . . ?
C19 Fe1 C13 131.7(6) . . ?
C20 Fe1 C13 171.6(10) . . ?
C18 Fe1 C13 109.5(5) . . ?
C17 Fe1 C22 157.8(8) . . ?
C16 Fe1 C22 141.3(9) . . ?
C19 Fe1 C22 69.0(4) . . ?
C20 Fe1 C22 67.6(4) . . ?
C18 Fe1 C22 40.2(2) . . ?
C13 Fe1 C22 115.7(8) . . ?
C17 Fe1 C21 158.2(4) . . ?
C16 Fe1 C21 114.0(5) . . ?
C19 Fe1 C21 68.5(4) . . ?
C20 Fe1 C21 40.09(16) . . ?
C18 Fe1 C21 66.8(4) . . ?
C13 Fe1 C21 147.0(11) . . ?
C22 Fe1 C21 39.7(3) . . ?
C17 Fe1 C15 68.0(4) . . ?
C16 Fe1 C15 38.9(2) . . ?
C19 Fe1 C15 163.5(4) . . ?
C20 Fe1 C15 122.5(5) . . ?
C18 Fe1 C15 142.6(10) . . ?
C13 Fe1 C15 64.8(4) . . ?
C22 Fe1 C15 106.3(9) . . ?
C21 Fe1 C15 97.6(7) . . ?
C17 Fe1 C14 66.0(4) . . ?
C16 Fe1 C14 64.9(4) . . ?
C19 Fe1 C14 156.3(6) . . ?
C20 Fe1 C14 150.9(9) . . ?
C18 Fe1 C14 116.2(7) . . ?
C13 Fe1 C14 37.4(2) . . ?
C22 Fe1 C14 96.3(8) . . ?
C21 Fe1 C14 112.5(9) . . ?
C15 Fe1 C14 36.4(2) . . ?
B2 O2 B1 127.2(7) . . ?
B2 O3 Ga1 119.8(6) . . ?
C17 C13 C14 105.8(7) . . ?
C17 C13 B1 125.5(7) . . ?
C14 C13 B1 128.4(7) . . ?
C17 C13 Fe1 57.8(7) . . ?
C14 C13 Fe1 79.4(8) . . ?
B1 C13 Fe1 121.2(8) . . ?
C15 C14 C13 109.7(8) . . ?
C15 C14 Fe1 69.7(6) . . ?
C13 C14 Fe1 63.2(7) . . ?
C15 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
Fe1 C14 H14 133.9 . . ?
C16 C15 C14 107.5(8) . . ?
C16 C15 Fe1 58.7(7) . . ?
C14 C15 Fe1 73.9(6) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C15 C16 C17 107.1(8) . . ?
C15 C16 Fe1 82.4(8) . . ?
C17 C16 Fe1 62.4(6) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe1 C16 H16 126.2 . . ?
C16 C17 C13 109.9(8) . . ?
C16 C17 Fe1 72.9(6) . . ?
C13 C17 Fe1 80.1(8) . . ?
C16 C17 H17 124.4 . . ?
C13 C17 H17 124.4 . . ?
Fe1 C17 H17 124.4 . . ?
C19 C18 C22 109.6(8) . . ?
C19 C18 Fe1 68.1(7) . . ?
C22 C18 Fe1 71.4(8) . . ?
C19 C18 H18 125.2 . . ?
C22 C18 H18 125.2 . . ?
Fe1 C18 H18 125.2 . . ?
C18 C19 C20 106.3(8) . . ?
C18 C19 Fe1 71.0(7) . . ?
C20 C19 Fe1 70.6(6) . . ?
C18 C19 H19 126.8 . . ?
C20 C19 H19 126.8 . . ?
Fe1 C19 H19 123.3 . . ?
C19 C20 C21 109.0(8) . . ?
C19 C20 Fe1 68.3(6) . . ?
C21 C20 Fe1 72.2(7) . . ?
C19 C20 H20 125.5 . . ?
C21 C20 H20 125.5 . . ?
Fe1 C20 H20 125.5 . . ?
C20 C21 C22 107.9(8) . . ?
C20 C21 Fe1 67.7(7) . . ?
C22 C21 Fe1 69.7(6) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 128.1 . . ?
C18 C22 C21 107.0(8) . . ?
C18 C22 Fe1 68.4(7) . . ?
C21 C22 Fe1 70.6(6) . . ?
C18 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
Fe1 C22 H22 126.0 . . ?
C27 C23 C24 110.4(8) . . ?
C27 C23 B2 125.9(7) . . ?
C24 C23 B2 122.8(7) . . ?
C27 C23 Fe2 66.6(5) . . ?
C24 C23 Fe2 71.0(5) . . ?
B2 C23 Fe2 121.1(6) . . ?
C25 C24 C23 105.7(8) . . ?
C25 C24 Fe2 68.8(5) . . ?
C23 C24 Fe2 68.7(5) . . ?
C25 C24 H24 127.1 . . ?
C23 C24 H24 127.1 . . ?
Fe2 C24 H24 127.1 . . ?
C24 C25 C26 109.1(8) . . ?
C24 C25 Fe2 70.9(6) . . ?
C26 C25 Fe2 67.1(6) . . ?
C24 C25 H25 125.4 . . ?
C26 C25 H25 125.4 . . ?
Fe2 C25 H25 125.4 . . ?
C25 C26 C27 108.4(8) . . ?
C25 C26 Fe2 71.8(6) . . ?
C27 C26 Fe2 68.5(6) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Fe2 C26 H26 125.8 . . ?
C26 C27 C23 106.2(8) . . ?
C26 C27 Fe2 69.5(6) . . ?
C23 C27 Fe2 72.1(5) . . ?
C26 C27 H27 126.8 . . ?
C23 C27 H27 126.8 . . ?
Fe2 C27 H27 126.8 . . ?
C29 C28 C32 107.7(8) . . ?
C29 C28 Fe2 67.9(5) . . ?
C32 C28 Fe2 70.5(5) . . ?
C29 C28 H28 126.1 . . ?
C32 C28 H28 126.1 . . ?
Fe2 C28 H28 126.1 . . ?
C28 C29 C30 108.2(8) . . ?
C28 C29 Fe2 72.5(5) . . ?
C30 C29 Fe2 67.9(5) . . ?
C28 C29 H29 125.9 . . ?
C30 C29 H29 125.9 . . ?
Fe2 C29 H29 125.9 . . ?
C29 C30 C31 107.9(8) . . ?
C29 C30 Fe2 71.3(5) . . ?
C31 C30 Fe2 72.0(5) . . ?
C29 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe2 C30 H30 126.0 . . ?
C32 C31 C30 107.9(8) . . ?
C32 C31 Fe2 72.0(5) . . ?
C30 C31 Fe2 67.4(5) . . ?
C32 C31 H31 126.1 . . ?
C30 C31 H31 126.1 . . ?
Fe2 C31 H31 126.1 . . ?
C31 C32 C28 108.2(8) . . ?
C31 C32 Fe2 68.5(5) . . ?
C28 C32 Fe2 70.4(5) . . ?
C31 C32 H32 125.9 . . ?
C28 C32 H32 125.9 . . ?
Fe2 C32 H32 125.9 . . ?
O1 B1 O2 123.2(9) . . ?
O1 B1 C13 118.3(8) . . ?
O2 B1 C13 118.5(7) . . ?
O3 B2 O2 124.3(8) . . ?
O3 B2 C23 121.2(8) . . ?
O2 B2 C23 114.4(7) . . ?
C14A Fe1A C15A 42.5(2) . . ?
C14A Fe1A C18A 127.5(6) . . ?
C15A Fe1A C18A 170.0(6) . . ?
C14A Fe1A C20A 164.8(6) . . ?
C15A Fe1A C20A 122.6(6) . . ?
C18A Fe1A C20A 67.4(6) . . ?
C14A Fe1A C19A 152.8(9) . . ?
C15A Fe1A C19A 147.7(10) . . ?
C18A Fe1A C19A 40.2(3) . . ?
C20A Fe1A C19A 40.0(3) . . ?
C14A Fe1A C21A 137.9(11) . . ?
C15A Fe1A C21A 120.7(8) . . ?
C18A Fe1A C21A 65.9(7) . . ?
C20A Fe1A C21A 39.8(3) . . ?
C19A Fe1A C21A 66.2(6) . . ?
C14A Fe1A C22A 121.4(10) . . ?
C15A Fe1A C22A 140.6(11) . . ?
C18A Fe1A C22A 39.3(3) . . ?
C20A Fe1A C22A 67.0(7) . . ?
C19A Fe1A C22A 66.6(6) . . ?
C21A Fe1A C22A 39.0(4) . . ?
C14A Fe1A C13A 39.9(3) . . ?
C15A Fe1A C13A 67.7(5) . . ?
C18A Fe1A C13A 104.4(7) . . ?
C20A Fe1A C13A 147.6(11) . . ?
C19A Fe1A C13A 113.4(9) . . ?
C21A Fe1A C13A 166.2(8) . . ?
C22A Fe1A C13A 127.3(6) . . ?
C14A Fe1A C16A 62.3(5) . . ?
C15A Fe1A C16A 36.6(3) . . ?
C18A Fe1A C16A 145.4(10) . . ?
C20A Fe1A C16A 107.8(8) . . ?
C19A Fe1A C16A 113.6(9) . . ?
C21A Fe1A C16A 133.3(6) . . ?
C22A Fe1A C16A 172.2(6) . . ?
C13A Fe1A C16A 60.3(5) . . ?
C14A Fe1A C17A 61.5(6) . . ?
C15A Fe1A C17A 62.2(5) . . ?
C18A Fe1A C17A 115.2(8) . . ?
C20A Fe1A C17A 117.7(9) . . ?
C19A Fe1A C17A 99.3(9) . . ?
C21A Fe1A C17A 157.0(8) . . ?
C22A Fe1A C17A 153.0(6) . . ?
C13A Fe1A C17A 35.2(3) . . ?
C16A Fe1A C17A 34.3(3) . . ?
B1A O2A B2A 129.7(16) . . ?
B2A O3A Ga1 120.6(14) . . ?
C14A C13A C17A 105.7(8) . . ?
C14A C13A B1A 128.1(12) . . ?
C17A C13A B1A 124.7(11) . . ?
C14A C13A Fe1A 58.3(7) . . ?
C17A C13A Fe1A 82.0(8) . . ?
B1A C13A Fe1A 113.7(12) . . ?
C13A C14A C15A 111.7(9) . . ?
C13A C14A Fe1A 81.8(9) . . ?
C15A C14A Fe1A 73.8(7) . . ?
C13A C14A H14A 123.4 . . ?
C15A C14A H14A 123.4 . . ?
Fe1A C14A H14A 123.4 . . ?
C16A C15A C14A 104.2(9) . . ?
C16A C15A Fe1A 85.4(9) . . ?
C14A C15A Fe1A 63.7(7) . . ?
C16A C15A H15A 126.9 . . ?
C14A C15A H15A 126.9 . . ?
Fe1A C15A H15A 126.9 . . ?
C15A C16A C17A 110.3(9) . . ?
C15A C16A Fe1A 58.0(7) . . ?
C17A C16A Fe1A 75.5(7) . . ?
C15A C16A H16A 124.4 . . ?
C17A C16A H16A 124.4 . . ?
Fe1A C16A H16A 124.4 . . ?
C16A C17A C13A 107.9(9) . . ?
C16A C17A Fe1A 70.2(6) . . ?
C13A C17A Fe1A 62.8(7) . . ?
C16A C17A H17A 125.8 . . ?
C13A C17A H17A 125.8 . . ?
Fe1A C17A H17A 125.8 . . ?
C22A C18A C19A 109.9(14) . . ?
C22A C18A Fe1A 74.2(12) . . ?
C19A C18A Fe1A 70.9(11) . . ?
C22A C18A H18A 125.0 . . ?
C19A C18A H18A 125.0 . . ?
Fe1A C18A H18A 125.0 . . ?
C18A C19A C20A 107.6(14) . . ?
C18A C19A Fe1A 68.9(11) . . ?
C20A C19A Fe1A 70.0(10) . . ?
C18A C19A H19A 126.2 . . ?
C20A C19A H19A 126.2 . . ?
Fe1A C19A H19A 126.5 . . ?
C21A C20A C19A 106.6(14) . . ?
C21A C20A Fe1A 70.7(11) . . ?
C19A C20A Fe1A 70.1(11) . . ?
C21A C20A H20A 126.7 . . ?
C19A C20A H20A 126.7 . . ?
Fe1A C20A H20A 126.7 . . ?
C22A C21A C20A 110.6(14) . . ?
C22A C21A Fe1A 72.8(10) . . ?
C20A C21A Fe1A 69.5(11) . . ?
C22A C21A H21A 124.7 . . ?
C20A C21A H21A 124.7 . . ?
Fe1A C21A H21A 124.6 . . ?
C18A C22A C21A 105.1(14) . . ?
C18A C22A Fe1A 66.4(11) . . ?
C21A C22A Fe1A 68.1(10) . . ?
C18A C22A H22A 127.4 . . ?
C21A C22A H22A 127.4 . . ?
Fe1A C22A H22A 129.4 . . ?
C26A C23A C24A 100.9(15) . . ?
C26A C23A Fe2 69.1(11) . . ?
C24A C23A Fe2 74.9(10) . . ?
C26A C23A H23A 128.9 . . ?
C24A C23A H23A 128.9 . . ?
Fe2 C23A H23A 128.9 . . ?
C23A C24A C27A 107.4(15) . . ?
C23A C24A Fe2 65.7(10) . . ?
C27A C24A Fe2 70.6(11) . . ?
C23A C24A H24A 126.3 . . ?
C27A C24A H24A 126.3 . . ?
Fe2 C24A H24A 126.3 . . ?
C27A C25A C26A 96.4(14) . . ?
C27A C25A Fe2 66.9(11) . . ?
C26A C25A Fe2 61.5(10) . . ?
C27A C25A H25A 131.8 . . ?
C26A C25A H25A 131.8 . . ?
Fe2 C25A H25A 131.8 . . ?
C23A C26A C25A 119.7(15) . . ?
C23A C26A Fe2 70.0(11) . . ?
C25A C26A Fe2 80.4(11) . . ?
C23A C26A H26A 120.2 . . ?
C25A C26A H26A 120.2 . . ?
Fe2 C26A H26A 120.2 . . ?
C25A C27A C24A 115.2(15) . . ?
C25A C27A Fe2 75.8(11) . . ?
C24A C27A Fe2 70.9(10) . . ?
C25A C27A H27A 122.4 . . ?
C24A C27A H27A 122.4 . . ?
Fe2 C27A H27A 122.4 . . ?
C32A C28A C29A 113.0(15) . . ?
C32A C28A Fe2 65.9(10) . . ?
C29A C28A Fe2 74.4(10) . . ?
C32A C28A H28A 123.5 . . ?
C29A C28A H28A 123.5 . . ?
Fe2 C28A H28A 127.8 . . ?
C28A C29A C30A 101.5(14) . . ?
C28A C29A Fe2 63.2(10) . . ?
C30A C29A Fe2 71.7(10) . . ?
C28A C29A H29A 129.2 . . ?
C30A C29A H29A 129.2 . . ?
Fe2 C29A H29A 129.2 . . ?
C31A C30A C29A 113.1(15) . . ?
C31A C30A Fe2 65.8(10) . . ?
C29A C30A Fe2 67.9(10) . . ?
C31A C30A H30A 122.5 . . ?
C29A C30A H30A 122.5 . . ?
Fe2 C30A H30A 122.5 . . ?
C30A C31A C32A 105.9(15) . . ?
C30A C31A Fe2 73.4(10) . . ?
C32A C31A Fe2 62.9(10) . . ?
C30A C31A H31A 127.1 . . ?
C32A C31A H31A 127.1 . . ?
Fe2 C31A H31A 127.1 . . ?
C31A C32A C28A 106.0(14) . . ?
C31A C32A B2A 124.7(13) . . ?
C28A C32A B2A 129.0(14) . . ?
C31A C32A Fe2 73.6(11) . . ?
C28A C32A Fe2 69.2(10) . . ?
B2A C32A Fe2 116.8(13) . . ?
O2A B1A O1 126(2) . . ?
O2A B1A C13A 120.0(17) . . ?
O1 B1A C13A 113.5(16) . . ?
O3A B2A O2A 122.1(19) . . ?
O3A B2A C32A 123.6(18) . . ?
O2A B2A C32A 114.3(15) . . ?

_refine_diff_density_max         1.515
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_3_rj150210Ga1
_database_code_depnum_ccdc_archive 'CCDC 2054605'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;









_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 B2 Ga N2 O3'
_chemical_formula_weight         484.83

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'

_cell_length_a                   16.1481(10)
_cell_length_b                   18.3530(9)
_cell_length_c                   8.8820(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.550(4)
_cell_angle_gamma                90
_cell_volume                     2333.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12927
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.793
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            12927
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2670
_reflns_number_gt                2426
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0273P)²+2.1233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2670
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_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
Ga1 Ga 0.000000 0.35767(2) 0.250000 0.02053(8) Uani 1 2 d S T P . .
O1 O 0.04340(7) 0.29529(5) 0.14058(13) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.14469(8) 0.38027(7) 0.47598(15) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.06756(9) 0.49963(7) 0.38875(17) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.000000 0.18987(8) 0.250000 0.0300(3) Uani 1 2 d S T P . .
C8 C 0.07650(10) 0.17098(8) 0.06116(19) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.000000 0.46250(10) 0.250000 0.0184(4) Uani 1 2 d S T P . .
C5 C 0.13465(10) 0.45335(8) 0.53674(18) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.195168 0.477033 0.591629 0.027 Uiso 1 1 d R U . . .
H5B H 0.111569 0.448493 0.619519 0.027 Uiso 1 1 d R U . . .
C3 C 0.06762(10) 0.57539(8) 0.38929(18) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.112327 0.600879 0.481628 0.027 Uiso 1 1 d R U . . .
C6 C 0.21329(11) 0.38350(9) 0.4106(2) 0.0297(3) Uani 1 1 d . . . . .
H6A H 0.274536 0.391593 0.502790 0.036 Uiso 1 1 d R U . . .
H6B H 0.197406 0.422704 0.330380 0.036 Uiso 1 1 d R U . . .
H6C H 0.212556 0.338323 0.355520 0.036 Uiso 1 1 d R U . . .
B1 B 0.03774(11) 0.22300(9) 0.1550(2) 0.0231(3) Uani 1 1 d . . . . .
C9 C 0.11514(12) 0.19954(9) -0.0376(2) 0.0313(3) Uani 1 1 d . . . . .
H9 H 0.118091 0.249829 -0.047133 0.038 Uiso 1 1 d R U . . .
C4 C 0.000000 0.61260(11) 0.250000 0.0244(4) Uani 1 2 d S T P . .
H4 H 0.000000 0.663266 0.250000 0.029 Uiso 1 2 d R U P . .
C12 C 0.10859(14) 0.05013(10) -0.0097(3) 0.0458(5) Uani 1 1 d . . . . .
H12 H 0.107263 -0.000157 0.001823 0.055 Uiso 1 1 d R U . . .
C13 C 0.07427(12) 0.09525(9) 0.0741(2) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.049234 0.074803 0.139896 0.041 Uiso 1 1 d R U . . .
C7 C 0.17416(12) 0.32577(9) 0.6134(2) 0.0317(3) Uani 1 1 d . . . . .
H7A H 0.180102 0.279086 0.570542 0.038 Uiso 1 1 d R U . . .
H7B H 0.128241 0.322917 0.653272 0.038 Uiso 1 1 d R U . . .
H7C H 0.233222 0.339727 0.705342 0.038 Uiso 1 1 d R U . . .
C11 C 0.14514(14) 0.07997(11) -0.1088(3) 0.0473(5) Uani 1 1 d . . . . .
H11 H 0.166935 0.049749 -0.166775 0.057 Uiso 1 1 d R U . . .
C10 C 0.14918(14) 0.15497(11) -0.1224(2) 0.0428(4) Uani 1 1 d . . . . .
H10 H 0.174490 0.175300 -0.187891 0.051 Uiso 1 1 d 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
Ga1 O1 1.8375(10) 2 ?
Ga1 O1 1.8375(10) . ?
Ga1 C1 1.9239(19) . ?
Ga1 N1 2.3067(12) . ?
Ga1 N1 2.3068(12) 2 ?
O1 B1 1.3401(19) . ?
N1 C6 1.4709(19) . ?
N1 C7 1.4762(18) . ?
N1 C5 1.4824(18) . ?
C2 C1 1.3890(16) . ?
C2 C3 1.3905(19) . ?
C2 C5 1.5183(19) . ?
O2 B1 1.3890(18) 2 ?
O2 B1 1.3890(18) . ?
C8 C9 1.393(2) . ?
C8 C13 1.396(2) . ?
C8 B1 1.575(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 C4 1.3926(17) . ?
C3 H3 0.9300 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9599 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9301 . ?
C4 H4 0.9299 . ?
C12 C11 1.379(3) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9598 . ?
C7 H7C 0.9601 . ?
C11 C10 1.386(3) . ?
C11 H11 0.9299 . ?
C10 H10 0.9301 . ?

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
O1 Ga1 O1 102.92(6) 2 . ?
O1 Ga1 C1 128.54(3) 2 . ?
O1 Ga1 C1 128.54(3) . . ?
O1 Ga1 N1 97.61(5) 2 . ?
O1 Ga1 N1 95.26(5) . . ?
C1 Ga1 N1 79.64(3) . . ?
O1 Ga1 N1 95.25(5) 2 2 ?
O1 Ga1 N1 97.61(5) . 2 ?
C1 Ga1 N1 79.64(3) . 2 ?
N1 Ga1 N1 159.28(6) . 2 ?
B1 O1 Ga1 120.45(10) . . ?
C6 N1 C7 109.89(12) . . ?
C6 N1 C5 109.66(12) . . ?
C7 N1 C5 111.09(12) . . ?
C6 N1 Ga1 107.96(9) . . ?
C7 N1 Ga1 114.01(10) . . ?
C5 N1 Ga1 104.01(8) . . ?
C1 C2 C3 119.51(13) . . ?
C1 C2 C5 116.54(13) . . ?
C3 C2 C5 123.87(12) . . ?
B1 O2 B1 128.08(17) 2 . ?
C9 C8 C13 117.54(14) . . ?
C9 C8 B1 120.57(14) . . ?
C13 C8 B1 121.89(14) . . ?
C2 C1 C2 121.25(18) 2 . ?
C2 C1 Ga1 119.38(9) 2 . ?
C2 C1 Ga1 119.37(9) . . ?
N1 C5 C2 110.20(11) . . ?
N1 C5 H5A 109.5 . . ?
C2 C5 H5A 109.5 . . ?
N1 C5 H5B 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.1 . . ?
C2 C3 C4 119.23(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.4 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 B1 O2 124.05(14) . . ?
O1 B1 C8 119.23(14) . . ?
O2 B1 C8 116.72(13) . . ?
C10 C9 C8 121.73(16) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.2 . . ?
C3 C4 C3 121.27(18) . 2 ?
C3 C4 H4 119.4 . . ?
C3 C4 H4 119.4 2 . ?
C11 C12 C13 119.98(17) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 121.18(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.2 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.6 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 C10 120.08(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 119.9 . . ?
C11 C10 C9 119.49(18) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.2 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_4_rj150113Ga1
_database_code_depnum_ccdc_archive 'CCDC 2054606'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;









_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H33 B2 Ga N2 O5'
_chemical_formula_weight         544.88

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'

_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                   9.2760(2)
_cell_length_b                   19.1690(14)
_cell_length_c                   15.0550(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.680(4)
_cell_angle_gamma                90
_cell_volume                     2671.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18118
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.372
_exptl_absorpt_coefficient_mu    1.068
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.199
1 0 0 0.201
0 1 0 0.248
0 -1 0 0.244
0 0 1 0.186
0 0 -1 0.152
1 1 0 0.190
1 -1 0 0.184
0 -1 -1 0.163
0 -1 1 0.241
0 1 1 0.216
0 1 -1 0.159


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;



_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            18118
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5703
_reflns_number_gt                4865
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0267P)²+1.8715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5703
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.001
_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
Ga1 Ga 0.74396(2) 0.13463(2) 0.01473(2) 0.02153(8) Uani 1 1 d . . . . .
O1 O 0.87688(15) 0.19579(7) -0.02499(10) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.61086(15) 0.19226(7) 0.06148(10) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.7462(2) 0.03467(10) 0.00420(12) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.73493(15) 0.29534(7) 0.01428(10) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.6598(2) 0.00185(10) -0.06214(13) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.62233(18) 0.11931(9) -0.12501(11) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.86068(18) 0.10624(9) 0.14762(11) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.8364(2) -0.00330(10) 0.06302(13) 0.0205(4) Uani 1 1 d . . . . .
O5 O 0.13985(17) 0.42642(8) 0.15396(11) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.9293(2) 0.03798(10) 0.13099(13) 0.0242(4) Uani 1 1 d . . . . .
H7A H 0.941333 0.011902 0.186188 0.029 Uiso 1 1 d R U . . .
H7B H 1.024163 0.045562 0.109098 0.029 Uiso 1 1 d R U . . .
C13 C 0.9738(2) 0.31482(10) -0.05508(13) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.6633(2) -0.07041(10) -0.06915(13) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.604942 -0.093083 -0.112628 0.029 Uiso 1 1 d R U . . .
O4 O 1.3026(2) 0.44517(10) -0.13584(12) 0.0487(5) Uani 1 1 d . . . . .
C23 C 0.2527(2) 0.38471(11) 0.13327(14) 0.0276(4) Uani 1 1 d . . . . .
C10 C 0.5608(2) 0.04844(11) -0.12020(14) 0.0249(4) Uani 1 1 d . . . . .
H10A H 0.548652 0.028837 -0.179595 0.030 Uiso 1 1 d R U . . .
H10B H 0.466570 0.050797 -0.095936 0.030 Uiso 1 1 d R U . . .
C24 C 0.3689(2) 0.41853(11) 0.09836(15) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.366974 0.466685 0.090779 0.036 Uiso 1 1 d R U . . .
C22 C 0.2568(2) 0.31310(11) 0.14536(14) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.180573 0.290024 0.169814 0.032 Uiso 1 1 d R U . . .
C20 C 0.4942(2) 0.30829(11) 0.08441(13) 0.0237(4) Uani 1 1 d . . . . .
B1 B 0.8557(2) 0.26477(12) -0.02029(15) 0.0229(4) Uani 1 1 d . . . . .
C14 C 1.0995(2) 0.28664(11) -0.08640(14) 0.0264(4) Uani 1 1 d . . . . .
H14 H 1.108479 0.238378 -0.088982 0.032 Uiso 1 1 d R U . . .
C17 C 1.0749(3) 0.42939(11) -0.08067(15) 0.0359(5) Uani 1 1 d . . . . .
H17 H 1.065985 0.477689 -0.078776 0.043 Uiso 1 1 d R U . . .
C16 C 1.1990(3) 0.39934(12) -0.11049(15) 0.0336(5) Uani 1 1 d . . . . .
C3 C 0.8425(2) -0.07563(10) 0.05543(14) 0.0252(4) Uani 1 1 d . . . . .
H3 H 0.904082 -0.101541 0.093835 0.030 Uiso 1 1 d R U . . .
C21 C 0.3769(2) 0.27636(11) 0.12058(13) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.378715 0.228235 0.128433 0.030 Uiso 1 1 d R U . . .
C18 C 0.9643(3) 0.38761(11) -0.05344(14) 0.0288(5) Uani 1 1 d . . . . .
H18 H 0.881641 0.408442 -0.033762 0.035 Uiso 1 1 d R U . . .
C8 C 0.7493(2) 0.09707(13) 0.21193(14) 0.0327(5) Uani 1 1 d . . . . .
H8A H 0.679087 0.063720 0.189166 0.039 Uiso 1 1 d R U . . .
H8B H 0.702627 0.140940 0.221183 0.039 Uiso 1 1 d R U . . .
H8C H 0.793467 0.080580 0.267415 0.039 Uiso 1 1 d R U . . .
C12 C 0.7334(2) 0.11974(13) -0.19086(15) 0.0337(5) Uani 1 1 d . . . . .
H12A H 0.808074 0.086896 -0.173407 0.040 Uiso 1 1 d R U . . .
H12B H 0.774254 0.165636 -0.193737 0.040 Uiso 1 1 d R U . . .
H12C H 0.690224 0.107116 -0.248277 0.040 Uiso 1 1 d R U . . .
C19 C 1.4307(3) 0.41508(17) -0.16698(18) 0.0544(8) Uani 1 1 d . . . . .
H19A H 1.480783 0.389699 -0.119452 0.065 Uiso 1 1 d R U . . .
H19B H 1.491925 0.451529 -0.186822 0.065 Uiso 1 1 d R U . . .
H19C H 1.405883 0.383949 -0.215512 0.065 Uiso 1 1 d R U . . .
C15 C 1.2120(2) 0.32769(12) -0.11396(14) 0.0300(5) Uani 1 1 d . . . . .
H15 H 1.294490 0.307080 -0.134194 0.036 Uiso 1 1 d R U . . .
B2 B 0.6208(2) 0.26158(12) 0.05226(15) 0.0227(4) Uani 1 1 d . . . . .
C25 C 0.4880(2) 0.38061(11) 0.07481(14) 0.0272(4) Uani 1 1 d . . . . .
H25 H 0.565487 0.403950 0.052158 0.033 Uiso 1 1 d R U . . .
C11 C 0.5095(2) 0.17085(12) -0.15013(16) 0.0347(5) Uani 1 1 d . . . . .
H11A H 0.466010 0.159746 -0.207978 0.042 Uiso 1 1 d R U . . .
H11B H 0.552240 0.216426 -0.151428 0.042 Uiso 1 1 d R U . . .
H11C H 0.437060 0.170186 -0.107388 0.042 Uiso 1 1 d R U . . .
C4 C 0.7551(2) -0.10855(11) -0.01067(14) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.758011 -0.156871 -0.015692 0.032 Uiso 1 1 d R U . . .
C26 C 0.0149(3) 0.39259(13) 0.18274(16) 0.0367(5) Uani 1 1 d . . . . .
H26A H -0.020063 0.359681 0.138360 0.044 Uiso 1 1 d R U . . .
H26B H -0.058673 0.426621 0.191749 0.044 Uiso 1 1 d R U . . .
H26C H 0.039037 0.368551 0.237630 0.044 Uiso 1 1 d R U . . .
C9 C 0.9682(3) 0.15782(12) 0.18148(16) 0.0354(5) Uani 1 1 d . . . . .
H9A H 1.010989 0.142657 0.237973 0.043 Uiso 1 1 d R U . . .
H9B H 0.921579 0.201997 0.188473 0.043 Uiso 1 1 d R U . . .
H9C H 1.042068 0.162547 0.140023 0.043 Uiso 1 1 d 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
Ga1 O1 1.8293(14) . ?
Ga1 O3 1.8307(14) . ?
Ga1 C1 1.9231(19) . ?
Ga1 N1 2.2789(17) . ?
Ga1 N2 2.3410(17) . ?
O1 B1 1.339(3) . ?
O3 B2 1.340(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
O2 B2 1.394(3) . ?
O2 B1 1.394(3) . ?
C6 C5 1.390(3) . ?
C6 C10 1.517(3) . ?
N2 C11 1.471(3) . ?
N2 C12 1.475(3) . ?
N2 C10 1.477(3) . ?
N1 C8 1.471(3) . ?
N1 C9 1.472(3) . ?
N1 C7 1.483(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.518(3) . ?
O5 C23 1.369(2) . ?
O5 C26 1.420(3) . ?
C7 H7A 0.9701 . ?
C7 H7B 0.9700 . ?
C13 C14 1.394(3) . ?
C13 C18 1.399(3) . ?
C13 B1 1.571(3) . ?
C5 C4 1.392(3) . ?
C5 H5 0.9301 . ?
O4 C16 1.374(3) . ?
O4 C19 1.427(4) . ?
C23 C22 1.385(3) . ?
C23 C24 1.390(3) . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9301 . ?
C22 C21 1.389(3) . ?
C22 H22 0.9300 . ?
C20 C21 1.390(3) . ?
C20 C25 1.395(3) . ?
C20 B2 1.578(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9299 . ?
C17 C18 1.384(3) . ?
C17 C16 1.388(4) . ?
C17 H17 0.9301 . ?
C16 C15 1.380(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9599 . ?
C15 H15 0.9299 . ?
C25 H25 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
C4 H4 0.9299 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O1 Ga1 O3 102.97(6) . . ?
O1 Ga1 C1 126.90(7) . . ?
O3 Ga1 C1 130.10(7) . . ?
O1 Ga1 N1 98.50(6) . . ?
O3 Ga1 N1 95.78(6) . . ?
C1 Ga1 N1 80.06(7) . . ?
O1 Ga1 N2 94.74(6) . . ?
O3 Ga1 N2 97.08(6) . . ?
C1 Ga1 N2 78.93(7) . . ?
N1 Ga1 N2 158.97(6) . . ?
B1 O1 Ga1 120.75(14) . . ?
B2 O3 Ga1 120.38(13) . . ?
C2 C1 C6 121.21(18) . . ?
C2 C1 Ga1 118.70(14) . . ?
C6 C1 Ga1 120.08(14) . . ?
B2 O2 B1 127.40(16) . . ?
C5 C6 C1 119.34(18) . . ?
C5 C6 C10 124.02(18) . . ?
C1 C6 C10 116.57(17) . . ?
C11 N2 C12 109.86(17) . . ?
C11 N2 C10 111.09(16) . . ?
C12 N2 C10 109.07(17) . . ?
C11 N2 Ga1 116.15(14) . . ?
C12 N2 Ga1 106.63(13) . . ?
C10 N2 Ga1 103.69(11) . . ?
C8 N1 C9 109.96(17) . . ?
C8 N1 C7 109.45(17) . . ?
C9 N1 C7 111.23(16) . . ?
C8 N1 Ga1 106.99(13) . . ?
C9 N1 Ga1 114.63(14) . . ?
C7 N1 Ga1 104.32(11) . . ?
C1 C2 C3 119.79(18) . . ?
C1 C2 C7 116.79(17) . . ?
C3 C2 C7 123.37(17) . . ?
C23 O5 C26 117.00(18) . . ?
N1 C7 C2 110.02(15) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.1 . . ?
C14 C13 C18 116.57(19) . . ?
C14 C13 B1 119.49(18) . . ?
C18 C13 B1 123.88(19) . . ?
C6 C5 C4 119.47(18) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.3 . . ?
C16 O4 C19 116.4(2) . . ?
O5 C23 C22 124.3(2) . . ?
O5 C23 C24 115.89(19) . . ?
C22 C23 C24 119.79(19) . . ?
N2 C10 C6 110.40(16) . . ?
N2 C10 H10A 109.5 . . ?
C6 C10 H10A 109.5 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.1 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C21 C20 C25 116.76(19) . . ?
C21 C20 B2 119.17(18) . . ?
C25 C20 B2 123.98(19) . . ?
O1 B1 O2 123.95(19) . . ?
O1 B1 C13 118.53(19) . . ?
O2 B1 C13 117.52(18) . . ?
C15 C14 C13 122.8(2) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 120.0 . . ?
O4 C16 C15 124.2(2) . . ?
O4 C16 C17 115.7(2) . . ?
C15 C16 C17 120.1(2) . . ?
C2 C3 C4 118.97(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C22 C21 C20 122.92(19) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.6 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.2 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.7 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.4 . . ?
O3 B2 O2 124.21(18) . . ?
O3 B2 C20 118.25(19) . . ?
O2 B2 C20 117.53(18) . . ?
C24 C25 C20 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.2 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C3 121.19(19) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_5_rj150113Ga2
_database_code_depnum_ccdc_archive 'CCDC 2054607'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;









_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 B2 Ga N2 O5'
_chemical_formula_weight         540.85

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'

_cell_length_a                   17.1431(10)
_cell_length_b                   19.5340(9)
_cell_length_c                   9.2381(14)
_cell_angle_alpha                90
_cell_angle_beta                 121.931(5)
_cell_angle_gamma                90
_cell_volume                     2625.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12605
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    1.087
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.109
-1 0 1 0.148
1 0 1 0.119
-1 0 -1 0.070
0 -1 0 0.099
0 1 0 0.091
1 -1 -1 0.104
-1 1 1 0.118
-1 -1 1 0.152
1 1 -1 0.114
-1 0 0 0.096
1 0 0 0.154


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            12605
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2980
_reflns_number_gt                2636
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0205P)²+3.1696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2980
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_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
Ga1 Ga 0.500000 0.36668(2) 0.250000 0.02255(9) Uani 1 2 d S T P . .
O1 O 0.45758(8) 0.30778(6) 0.06803(14) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.46478(12) 0.250000 0.0216(4) Uani 1 2 d S T P . .
N1 N 0.35955(9) 0.38712(7) 0.21587(18) 0.0254(3) Uani 1 1 d . . . . .
C4 C 0.500000 0.60582(13) 0.250000 0.0287(5) Uani 1 2 d S T P . .
H4 H 0.500000 0.653432 0.250000 0.034 Uiso 1 2 d R U P . .
C5 C 0.36989(11) 0.45583(9) 0.2929(2) 0.0250(3) Uani 1 1 d . . . . .
H5A H 0.393979 0.451057 0.413898 0.030 Uiso 1 1 d R U . . .
H5B H 0.310279 0.477877 0.240519 0.030 Uiso 1 1 d R U . . .
C2 C 0.43445(11) 0.49964(9) 0.2665(2) 0.0224(3) Uani 1 1 d . . . . .
C3 C 0.43411(12) 0.57092(9) 0.2664(2) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.390510 0.594932 0.276987 0.032 Uiso 1 1 d R U . . .
O2 O 0.500000 0.20856(9) 0.250000 0.0295(4) Uani 1 2 d S T P . .
C13 C 0.39429(12) 0.21879(9) -0.2289(2) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.387428 0.265968 -0.243808 0.034 Uiso 1 1 d R U . . .
C6 C 0.33005(13) 0.33641(10) 0.2948(3) 0.0347(4) Uani 1 1 d . . . . .
H6A H 0.271935 0.349858 0.277894 0.042 Uiso 1 1 d R U . . .
H6B H 0.374995 0.333628 0.414724 0.042 Uiso 1 1 d R U . . .
H6C H 0.323965 0.292518 0.243075 0.042 Uiso 1 1 d R U . . .
C8 C 0.43182(11) 0.19129(9) -0.0651(2) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.41083(13) 0.07819(10) -0.1879(2) 0.0336(4) Uani 1 1 d . . . . .
H10 H 0.415818 0.030914 -0.174063 0.040 Uiso 1 1 d R U . . .
O3 O 0.31833(12) 0.07864(9) -0.63809(19) 0.0560(4) Uani 1 1 d . . . . .
C12 C 0.36684(12) 0.17710(10) -0.3690(2) 0.0307(4) Uani 1 1 d . . . . .
H12 H 0.342883 0.196330 -0.476486 0.037 Uiso 1 1 d R U . . .
B1 B 0.46468(13) 0.24022(10) 0.0925(2) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.43927(12) 0.12020(9) -0.0477(2) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.463369 0.100713 0.059633 0.036 Uiso 1 1 d R U . . .
C7 C 0.29200(12) 0.39044(11) 0.0307(2) 0.0333(4) Uani 1 1 d . . . . .
H7A H 0.289941 0.347095 -0.020204 0.040 Uiso 1 1 d R U . . .
H7B H 0.309731 0.425505 -0.019154 0.040 Uiso 1 1 d R U . . .
H7C H 0.232380 0.400815 0.010926 0.040 Uiso 1 1 d R U . . .
C11 C 0.37541(12) 0.10667(10) -0.3482(2) 0.0309(4) Uani 1 1 d . . . . .
C14 C 0.34891(15) 0.06092(12) -0.4939(3) 0.0430(5) Uani 1 1 d . . . . .
H14 H 0.356764 0.014170 -0.471664 0.052 Uiso 1 1 d 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
Ga1 O1 1.8399(12) 2_655 ?
Ga1 O1 1.8400(12) . ?
Ga1 C1 1.916(2) . ?
Ga1 N1 2.2919(14) 2_655 ?
Ga1 N1 2.2920(14) . ?
O1 B1 1.334(2) . ?
C1 C2 1.3894(19) 2_655 ?
C1 C2 1.3894(19) . ?
N1 C6 1.469(2) . ?
N1 C7 1.475(2) . ?
N1 C5 1.485(2) . ?
C4 C3 1.395(2) 2_655 ?
C4 C3 1.395(2) . ?
C4 H4 0.9300 . ?
C5 C2 1.517(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9301 . ?
O2 B1 1.391(2) . ?
O2 B1 1.391(2) 2_655 ?
C13 C12 1.384(2) . ?
C13 C8 1.401(2) . ?
C13 H13 0.9301 . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9598 . ?
C8 C9 1.396(2) . ?
C8 B1 1.575(2) . ?
C10 C11 1.385(3) . ?
C10 C9 1.386(2) . ?
C10 H10 0.9301 . ?
O3 C14 1.196(3) . ?
C12 C11 1.386(3) . ?
C12 H12 0.9300 . ?
C9 H9 0.9301 . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C11 C14 1.473(3) . ?
C14 H14 0.9301 . ?

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
O1 Ga1 O1 102.59(7) 2_655 . ?
O1 Ga1 C1 128.70(4) 2_655 . ?
O1 Ga1 C1 128.70(4) . . ?
O1 Ga1 N1 95.99(5) 2_655 2_655 ?
O1 Ga1 N1 96.52(5) . 2_655 ?
C1 Ga1 N1 79.97(4) . 2_655 ?
O1 Ga1 N1 96.52(5) 2_655 . ?
O1 Ga1 N1 95.99(5) . . ?
C1 Ga1 N1 79.97(4) . . ?
N1 Ga1 N1 159.94(7) 2_655 . ?
B1 O1 Ga1 120.50(11) . . ?
C2 C1 C2 121.3(2) 2_655 . ?
C2 C1 Ga1 119.35(11) 2_655 . ?
C2 C1 Ga1 119.35(11) . . ?
C6 N1 C7 109.87(14) . . ?
C6 N1 C5 110.92(14) . . ?
C7 N1 C5 109.72(14) . . ?
C6 N1 Ga1 115.24(11) . . ?
C7 N1 Ga1 106.88(11) . . ?
C5 N1 Ga1 103.94(9) . . ?
C3 C4 C3 121.5(2) 2_655 . ?
C3 C4 H4 119.3 2_655 . ?
C3 C4 H4 119.3 . . ?
N1 C5 C2 110.19(13) . . ?
N1 C5 H5A 109.6 . . ?
C2 C5 H5A 109.7 . . ?
N1 C5 H5B 109.6 . . ?
C2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C2 C3 119.59(16) . . ?
C1 C2 C5 116.23(15) . . ?
C3 C2 C5 124.10(15) . . ?
C2 C3 C4 119.02(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
B1 O2 B1 127.2(2) . 2_655 ?
C12 C13 C8 121.29(17) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.3 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.3 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C8 C13 117.87(16) . . ?
C9 C8 B1 122.07(16) . . ?
C13 C8 B1 120.05(15) . . ?
C11 C10 C9 119.99(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 119.9 . . ?
C13 C12 C11 119.72(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.2 . . ?
O1 B1 O2 124.57(16) . . ?
O1 B1 C8 119.22(15) . . ?
O2 B1 C8 116.22(16) . . ?
C10 C9 C8 121.05(17) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 C12 120.07(17) . . ?
C10 C11 C14 118.82(18) . . ?
C12 C11 C14 121.10(18) . . ?
O3 C14 C11 125.7(2) . . ?
O3 C14 H14 117.2 . . ?
C11 C14 H14 117.1 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.053



