#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:56:33 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713686
loop_
_publ_author_name
'More O'Ferrall, Lewis'
'Piatek, Magdalena'
'Twamley, Brendan'
'Kavanagh, Kevin'
'O'Connor, Christine'
'Griffith, Darren Martin'
_publ_section_title
;
 Synthesis, characterisation and antibacterial activity of novel Ga(III)
 polypyridyl catecholate complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01761C
_journal_year                    2023
_chemical_formula_moiety
'C27 H20 Ga N4 O5, 2.083(H2 O), 0.2(C H4 O), 0.5(Cl), 0.5(F6 P)'
_chemical_formula_sum            'C27.2 H24.97 Cl0.5 F3 Ga N4 O7.28 P0.5'
_chemical_formula_weight         684.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   32.0378(10)
_cell_length_b                   32.0378(10)
_cell_length_c                   23.4142(11)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.295
_cell_measurement_theta_min      2.451
_cell_volume                     24032.8(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            109222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.477
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9045.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11150
_exptl_crystal_recrystallization_method 'Crystallized from bench MeOH.'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0915P)²+221.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4291
_reflns_number_total             5574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01761c2.cif
_cod_data_source_block           3
_cod_original_cell_volume        24032.8(19)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C27.20 H24.97 Cl0.50 F3 Ga N4 O7.28 P0.50'
_cod_database_code               7713686
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.819
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6S-C5S
 1.4 with sigma of 0.01
 O33-H33
 0.84 with sigma of 0.01
 O36-H36
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O4S) \\sim Ueq, Uanis(O6S) \\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O1S) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(O2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2) = Uanis(Cl1) = Uanis(Cl3)
4. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl1)]+1*[Sof(Cl2)]+1*[Sof(Cl3)]=0.5 with esd of 0.000001
 Fixed Sof: C5S(0.2) H5SA(0.2) H5SB(0.2) H5SC(0.2) O6S(0.2) H6S(0.2) O4S(0.25)
 H4SA(0.25) H4SB(0.25) O2S(0.33333) H2SA(0.33333) H2SB(0.33333) P1(0.5) F1(0.5)
 F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) O3S(0.5) H3SA(0.5) H3SB(0.5)
6.a Riding coordinates:
 C5S(H5SA,H5SB,H5SC), O4S(H4SA,H4SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB)
6.b Free rotating group:
 O1S(H1SA,H1SB), P1(F1,F2,F3,F4,F5,F6)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28),
  C30(H30)
6.d Idealised tetrahedral OH refined as rotating group:
 O6S(H6S)
;
_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id LMOF74PF6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.33096(2) 0.67543(2) 0.39041(2) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.32017(14) 0.67359(14) 0.30248(18) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.29306(17) 0.64844(19) 0.2753(2) 0.0377(13) Uani 1 1 d . . . . .
H2 H 0.274004 0.632361 0.297305 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2921(2) 0.6452(2) 0.2165(3) 0.0487(16) Uani 1 1 d . . . . .
H3 H 0.272565 0.627327 0.198240 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3196(2) 0.6683(2) 0.1850(3) 0.0530(17) Uani 1 1 d . . . . .
H4 H 0.319727 0.666138 0.144525 0.064 Uiso 1 1 calc R U . . .
C5 C 0.34712(19) 0.6946(2) 0.2119(2) 0.0415(14) Uani 1 1 d . . . . .
H5 H 0.366046 0.711044 0.190255 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34704(16) 0.69694(17) 0.2707(2) 0.0316(12) Uani 1 1 d . . . . .
C7 C 0.37535(17) 0.72365(17) 0.3040(2) 0.0329(12) Uani 1 1 d . . . . .
C8 C 0.40516(18) 0.74918(17) 0.2800(2) 0.0357(13) Uani 1 1 d . . . . .
H8 H 0.409173 0.749418 0.239802 0.043 Uiso 1 1 calc R U . . .
C9 C 0.42891(19) 0.77412(18) 0.3142(3) 0.0401(14) Uani 1 1 d . . . . .
H9 H 0.449330 0.792022 0.297945 0.048 Uiso 1 1 calc R U . . .
C10 C 0.42312(18) 0.77326(18) 0.3732(3) 0.0383(13) Uani 1 1 d . . . . .
H10 H 0.439021 0.790760 0.397673 0.046 Uiso 1 1 calc R U . . .
C11 C 0.39362(16) 0.74623(17) 0.3949(2) 0.0316(12) Uani 1 1 d . . . . .
H11 H 0.389749 0.744883 0.435126 0.038 Uiso 1 1 calc R U . . .
N12 N 0.37022(13) 0.72179(13) 0.36120(18) 0.0270(9) Uani 1 1 d . . . . .
N13 N 0.28212(13) 0.63449(13) 0.40748(18) 0.0283(9) Uani 1 1 d . . . . .
C14 C 0.28542(18) 0.59303(18) 0.4060(2) 0.0362(13) Uani 1 1 d . . . . .
H14 H 0.311212 0.580722 0.395235 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2518(2) 0.56737(19) 0.4201(3) 0.0450(15) Uani 1 1 d . . . . .
H15 H 0.254471 0.537858 0.418590 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2150(2) 0.5855(2) 0.4360(3) 0.0459(15) Uani 1 1 d . . . . .
H16 H 0.191793 0.568596 0.445922 0.055 Uiso 1 1 calc R U . . .
C17 C 0.21155(18) 0.62827(19) 0.4378(2) 0.0380(13) Uani 1 1 d . . . . .
H17 H 0.186034 0.641150 0.448563 0.046 Uiso 1 1 calc R U . . .
C18 C 0.24606(16) 0.65223(17) 0.4234(2) 0.0288(11) Uani 1 1 d . . . . .
C19 C 0.24620(16) 0.69857(17) 0.4246(2) 0.0280(11) Uani 1 1 d . . . . .
C20 C 0.21212(16) 0.72222(17) 0.4399(2) 0.0306(12) Uani 1 1 d . . . . .
H20 H 0.186556 0.709207 0.450144 0.037 Uiso 1 1 calc R U . . .
C21 C 0.21567(17) 0.76501(19) 0.4400(2) 0.0363(13) Uani 1 1 d . . . . .
H21 H 0.192311 0.781907 0.449538 0.044 Uiso 1 1 calc R U . . .
C22 C 0.25333(18) 0.78318(18) 0.4264(2) 0.0344(12) Uani 1 1 d . . . . .
H22 H 0.256473 0.812663 0.426778 0.041 Uiso 1 1 calc R U . . .
C23 C 0.28607(17) 0.75788(17) 0.4122(2) 0.0292(11) Uani 1 1 d . . . . .
H23 H 0.312148 0.770379 0.403211 0.035 Uiso 1 1 calc R U . . .
N24 N 0.28298(12) 0.71627(13) 0.41041(17) 0.0239(9) Uani 1 1 d . . . . .
O25 O 0.35193(11) 0.67842(10) 0.46748(14) 0.0253(7) Uani 1 1 d . . . . .
C26 C 0.37821(14) 0.64677(15) 0.4763(2) 0.0236(10) Uani 1 1 d . . . . .
C27 C 0.39613(15) 0.63874(15) 0.5294(2) 0.0250(10) Uani 1 1 d . . . . .
C28 C 0.42197(14) 0.60467(15) 0.5370(2) 0.0221(10) Uani 1 1 d . . . . .
H28 H 0.433927 0.599136 0.573354 0.027 Uiso 1 1 calc R U . . .
C29 C 0.43033(15) 0.57856(14) 0.4910(2) 0.0223(10) Uani 1 1 d . . . . .
C30 C 0.41309(15) 0.58614(15) 0.4371(2) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.419008 0.568085 0.405975 0.029 Uiso 1 1 calc R U . . .
C31 C 0.38749(15) 0.62007(15) 0.4300(2) 0.0242(10) Uani 1 1 d . . . . .
O32 O 0.36966(10) 0.63025(11) 0.37933(14) 0.0266(8) Uani 1 1 d . . . . .
O33 O 0.38739(12) 0.66544(11) 0.57389(15) 0.0301(8) Uani 1 1 d D . . . .
H33 H 0.392(2) 0.6908(6) 0.567(3) 0.045 Uiso 1 1 d D U . . .
C34 C 0.45960(15) 0.54347(15) 0.4965(2) 0.0242(10) Uani 1 1 d . . . . .
O35 O 0.47339(12) 0.52473(12) 0.45477(14) 0.0336(9) Uani 1 1 d . . . . .
O36 O 0.47130(12) 0.53429(11) 0.54922(15) 0.0308(8) Uani 1 1 d D . . . .
H36 H 0.4891(14) 0.5151(14) 0.548(3) 0.046 Uiso 1 1 d D U . . .
O1S O 0.4084(2) 0.5965(2) 0.2844(3) 0.089(2) Uani 1 1 d G U . . .
H1SA H 0.420411 0.617534 0.267567 0.133 Uiso 1 1 d G U . . .
H1SB H 0.391949 0.608021 0.309681 0.133 Uiso 1 1 d G U . . .
C5S C 0.3169(15) 0.5182(17) 0.177(2) 0.111(19) Uani 0.2 1 d D U P A -2
H5SA H 0.305730 0.542640 0.156648 0.167 Uiso 0.2 1 d R U P A -2
H5SB H 0.328760 0.526850 0.213328 0.167 Uiso 0.2 1 d R U P A -2
H5SC H 0.294360 0.498050 0.183268 0.167 Uiso 0.2 1 d R U P A -2
O6S O 0.3504(11) 0.4992(11) 0.1481(14) 0.092(9) Uani 0.2 1 d D U P A -2
H6S H 0.361859 0.481869 0.169931 0.138 Uiso 0.2 1 calc R U P A -2
O4S O 0.2960(8) 0.5288(7) 0.1415(11) 0.085(7) Uani 0.25 1 d . U P B -1
H4SA H 0.319632 0.530044 0.159648 0.127 Uiso 0.25 1 d R U P B -1
H4SB H 0.281612 0.510144 0.159948 0.127 Uiso 0.25 1 d R U P B -1
O2S O 0.3760(5) 0.5399(6) 0.2094(8) 0.081(5) Uani 0.3333 1 d . U P C -1
H2SA H 0.367933 0.523773 0.237124 0.122 Uiso 0.3333 1 d R U P C -1
H2SB H 0.387703 0.561033 0.226384 0.122 Uiso 0.3333 1 d R U P C -1
Cl1 Cl 0.4213(4) 0.7446(4) 0.5329(5) 0.083(2) Uani 0.223(3) 1 d . . P D -4
P1 P 0.42011(10) 0.77587(11) 0.56693(13) 0.0698(12) Uani 0.5 1 d G U P E -1
F1 F 0.37855(15) 0.7520(2) 0.5445(3) 0.093(3) Uani 0.5 1 d G U P E -1
F2 F 0.46170(14) 0.79979(19) 0.5895(2) 0.085(3) Uani 0.5 1 d G U P E -1
F3 F 0.44882(18) 0.73777(16) 0.5434(3) 0.093(3) Uani 0.5 1 d G U P E -1
F4 F 0.42430(18) 0.79929(19) 0.50586(16) 0.081(3) Uani 0.5 1 d G U P E -1
F5 F 0.39139(18) 0.81397(15) 0.5906(3) 0.073(3) Uani 0.5 1 d G U P E -1
F6 F 0.4159(2) 0.75241(18) 0.62820(18) 0.082(3) Uani 0.5 1 d G U P E -1
Cl2 Cl 0.3833(5) 0.8153(4) 0.5625(6) 0.083(2) Uani 0.199(3) 1 d . . P F -3
O3S O 0.2667(3) 0.5487(3) 0.2713(6) 0.083(4) Uani 0.5 1 d . U P . .
H3SA H 0.262513 0.545928 0.234763 0.125 Uiso 0.5 1 d R U P . .
H3SB H 0.242913 0.548348 0.289113 0.125 Uiso 0.5 1 d R U P . .
Cl3 Cl 0.4979(12) 0.7363(8) 0.5596(12) 0.083(2) Uani 0.078(3) 1 d . . P G -5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ga1 N1 78.13(18) . . ?
N12 Ga1 N13 167.46(16) . . ?
N12 Ga1 N24 94.17(16) . . ?
N13 Ga1 N1 92.70(17) . . ?
N24 Ga1 N1 96.77(16) . . ?
N24 Ga1 N13 78.28(17) . . ?
O25 Ga1 N1 169.04(16) . . ?
O25 Ga1 N12 93.56(16) . . ?
O25 Ga1 N13 96.53(16) . . ?
O25 Ga1 N24 90.90(15) . . ?
O32 Ga1 N1 87.28(15) . . ?
O32 Ga1 N12 95.97(16) . . ?
O32 Ga1 N13 92.08(16) . . ?
O32 Ga1 N24 169.67(16) . . ?
O32 Ga1 O25 86.50(14) . . ?
C2 N1 Ga1 126.1(4) . . ?
C2 N1 C6 118.7(5) . . ?
C6 N1 Ga1 114.7(4) . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 122.0(6) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.1(6) . . ?
N1 C6 C7 114.9(5) . . ?
C5 C6 C7 124.0(5) . . ?
C8 C7 C6 123.9(5) . . ?
N12 C7 C6 115.1(5) . . ?
N12 C7 C8 121.0(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.9 . . ?
N12 C11 C10 122.1(5) . . ?
N12 C11 H11 118.9 . . ?
C7 N12 Ga1 115.8(4) . . ?
C11 N12 Ga1 124.5(3) . . ?
C11 N12 C7 119.3(5) . . ?
C14 N13 Ga1 124.3(4) . . ?
C14 N13 C18 119.9(5) . . ?
C18 N13 Ga1 115.7(3) . . ?
N13 C14 H14 119.3 . . ?
N13 C14 C15 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
N13 C18 C17 121.3(5) . . ?
N13 C18 C19 115.2(5) . . ?
C17 C18 C19 123.5(5) . . ?
C20 C19 C18 123.6(5) . . ?
N24 C19 C18 114.7(4) . . ?
N24 C19 C20 121.7(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.6 . . ?
N24 C23 C22 122.8(5) . . ?
N24 C23 H23 118.6 . . ?
C19 N24 Ga1 116.0(3) . . ?
C23 N24 Ga1 125.6(3) . . ?
C23 N24 C19 118.4(4) . . ?
C26 O25 Ga1 109.1(3) . . ?
O25 C26 C27 122.6(4) . . ?
O25 C26 C31 118.3(4) . . ?
C27 C26 C31 119.1(4) . . ?
C28 C27 C26 120.5(5) . . ?
O33 C27 C26 118.5(4) . . ?
O33 C27 C28 121.1(4) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 C34 121.0(4) . . ?
C30 C29 C34 117.7(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 120.8(4) . . ?
O32 C31 C26 115.9(4) . . ?
O32 C31 C30 123.3(4) . . ?
C31 O32 Ga1 109.6(3) . . ?
C27 O33 H33 115(5) . . ?
O35 C34 C29 122.2(4) . . ?
O35 C34 O36 122.1(4) . . ?
O36 C34 C29 115.7(4) . . ?
C34 O36 H36 108(5) . . ?
H1SA O1S H1SB 104.1 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O6S C5S H5SA 113.4 . . ?
O6S C5S H5SB 104.1 . . ?
O6S C5S H5SC 110.7 . . ?
C5S O6S H6S 109.5 . . ?
H4SA O4S H4SB 104.5 . . ?
H2SA O2S H2SB 104.5 . . ?
F1 P1 F2 179.9 . . ?
F1 P1 F3 90.0 . . ?
F1 P1 F5 90.0 . . ?
F1 P1 F6 89.9 . . ?
F2 P1 F5 90.0 . . ?
F3 P1 F2 90.0 . . ?
F3 P1 F5 179.9 . . ?
F3 P1 F6 89.9 . . ?
F4 P1 F1 90.1 . . ?
F4 P1 F2 90.0 . . ?
F4 P1 F3 90.1 . . ?
F4 P1 F5 90.0 . . ?
F4 P1 F6 180.0 . . ?
F6 P1 F2 90.0 . . ?
F6 P1 F5 90.0 . . ?
H3SA O3S H3SB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.088(4) . ?
Ga1 N12 2.063(4) . ?
Ga1 N13 2.081(4) . ?
Ga1 N24 2.072(4) . ?
Ga1 O25 1.928(3) . ?
Ga1 O32 1.924(3) . ?
N1 C2 1.344(7) . ?
N1 C6 1.362(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(8) . ?
C6 C7 1.470(8) . ?
C7 C8 1.377(8) . ?
C7 N12 1.352(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(8) . ?
C11 H11 0.9500 . ?
C11 N12 1.342(7) . ?
N13 C14 1.333(7) . ?
N13 C18 1.340(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 C19 1.485(8) . ?
C19 C20 1.377(7) . ?
C19 N24 1.349(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(7) . ?
C23 H23 0.9500 . ?
C23 N24 1.337(7) . ?
O25 C26 1.334(6) . ?
C26 C27 1.394(7) . ?
C26 C31 1.413(7) . ?
C27 C28 1.381(7) . ?
C27 O33 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 C30 1.398(7) . ?
C29 C34 1.470(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 O32 1.356(6) . ?
O33 H33 0.838(10) . ?
C34 O35 1.230(6) . ?
C34 O36 1.322(6) . ?
O36 H36 0.840(10) . ?
O1S H1SA 0.8705 . ?
O1S H1SB 0.8756 . ?
C5S H5SA 0.9802 . ?
C5S H5SB 0.9798 . ?
C5S H5SC 0.9801 . ?
C5S O6S 1.401(10) . ?
O6S H6S 0.8400 . ?
O4S H4SA 0.8692 . ?
O4S H4SB 0.8700 . ?
O2S H2SA 0.8690 . ?
O2S H2SB 0.8699 . ?
P1 F1 1.6233 . ?
P1 F2 1.6253 . ?
P1 F3 1.6247 . ?
P1 F4 1.6206 . ?
P1 F5 1.6258 . ?
P1 F6 1.6252 . ?
O3S H3SA 0.8702 . ?
O3S H3SB 0.8697 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 F4 0.95 2.59 3.217(8) 124 . yes
C11 H11 F4 0.95 2.65 3.256(8) 122 . yes
O33 H33 Cl1 0.838(10) 2.13(3) 2.921(13) 158(6) . yes
O33 H33 F1 0.838(10) 2.07(3) 2.870(8) 159(6) . yes
O33 H33 F3 0.838(10) 2.44(4) 3.123(8) 140(6) . yes
O36 H36 O35 0.840(10) 1.753(12) 2.593(5) 179(7) 17_666 yes
O1S H1SA F4 0.87 2.13 2.99(3) 168 28_656 yes
O1S H1SA Cl2 0.87 2.00 2.693(17) 136 28_656 yes
O1S H1SB O32 0.88 1.92 2.767(6) 163 . yes
O2S H2SB O1S 0.87 1.89 2.729(18) 161 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C2 C3 -170.9(5) . . . . ?
Ga1 N1 C6 C5 171.7(4) . . . . ?
Ga1 N1 C6 C7 -7.7(5) . . . . ?
Ga1 N13 C14 C15 177.5(4) . . . . ?
Ga1 N13 C18 C17 -177.9(4) . . . . ?
Ga1 N13 C18 C19 1.9(5) . . . . ?
Ga1 O25 C26 C27 -175.1(4) . . . . ?
Ga1 O25 C26 C31 3.7(5) . . . . ?
N1 C2 C3 C4 0.2(10) . . . . ?
N1 C6 C7 C8 179.1(5) . . . . ?
N1 C6 C7 N12 -1.1(6) . . . . ?
C2 N1 C6 C5 -1.0(7) . . . . ?
C2 N1 C6 C7 179.7(5) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C4 C5 C6 N1 0.1(9) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 N12 179.6(5) . . . . ?
C6 N1 C2 C3 0.8(8) . . . . ?
C6 C7 C8 C9 177.4(5) . . . . ?
C6 C7 N12 Ga1 9.6(5) . . . . ?
C6 C7 N12 C11 -177.6(4) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C8 C7 N12 Ga1 -170.7(4) . . . . ?
C8 C7 N12 C11 2.2(7) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 N12 -1.3(8) . . . . ?
C10 C11 N12 Ga1 171.9(4) . . . . ?
C10 C11 N12 C7 -0.3(7) . . . . ?
N12 C7 C8 C9 -2.4(8) . . . . ?
N13 C14 C15 C16 -0.5(9) . . . . ?
N13 C18 C19 C20 -179.9(5) . . . . ?
N13 C18 C19 N24 -1.2(6) . . . . ?
C14 N13 C18 C17 -1.0(8) . . . . ?
C14 N13 C18 C19 178.8(4) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C16 C17 C18 N13 0.7(8) . . . . ?
C16 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C17 C18 C19 N24 178.6(5) . . . . ?
C18 N13 C14 C15 0.9(8) . . . . ?
C18 C19 C20 C21 179.4(5) . . . . ?
C18 C19 N24 Ga1 -0.1(5) . . . . ?
C18 C19 N24 C23 -177.9(4) . . . . ?
C19 C20 C21 C22 -1.6(8) . . . . ?
C20 C19 N24 Ga1 178.7(4) . . . . ?
C20 C19 N24 C23 0.9(7) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C22 C23 N24 0.8(8) . . . . ?
C22 C23 N24 Ga1 -179.2(4) . . . . ?
C22 C23 N24 C19 -1.6(7) . . . . ?
N24 C19 C20 C21 0.7(7) . . . . ?
O25 C26 C27 C28 177.6(4) . . . . ?
O25 C26 C27 O33 -2.3(7) . . . . ?
O25 C26 C31 C30 -177.6(4) . . . . ?
O25 C26 C31 O32 2.4(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C26 C31 O32 Ga1 -7.2(5) . . . . ?
C27 C26 C31 C30 1.3(7) . . . . ?
C27 C26 C31 O32 -178.7(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C27 C28 C29 C34 176.3(4) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C28 C29 C34 O35 -166.4(5) . . . . ?
C28 C29 C34 O36 11.3(7) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C29 C30 C31 O32 179.3(4) . . . . ?
C30 C29 C34 O35 10.0(7) . . . . ?
C30 C29 C34 O36 -172.3(4) . . . . ?
C30 C31 O32 Ga1 172.8(4) . . . . ?
C31 C26 C27 C28 -1.3(7) . . . . ?
C31 C26 C27 O33 178.9(4) . . . . ?
O33 C27 C28 C29 -179.5(4) . . . . ?
C34 C29 C30 C31 -176.4(4) . . . . ?
