#------------------------------------------------------------------------------
#$Date: 2026-04-08 03:20:30 +0200 (Wed, 08 Apr 2026) $
#$Revision: 305479 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/18/7251859.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_7251859
loop_
_publ_author_name
'Kuncová, Lucie'
'Lazarová, Jana'
'Kotek, Jan'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Dipyridinophane ligands -- synthesis and coordination study
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              18220
_journal_page_last               18231
_journal_paper_doi               10.1039/D6RA00469E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety
;
C72 H72 Ga4 N16 O16, Cl, 11(H2 O) [+ 3Cl, 6(H2 O)]
;
_chemical_formula_sum            'C72 H106 Cl4 Ga4 N16 O33'
_chemical_formula_weight         2144.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2026-02-20 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.388(2)
_cell_angle_beta                 106.769(2)
_cell_angle_gamma                91.963(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5403(5)
_cell_length_b                   15.2607(8)
_cell_length_c                   15.6879(8)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2615
_cell_measurement_theta_min      2.2516
_cell_volume                     2142.01(19)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service v8.5.5.6'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.124
_platon_squeeze_void_content     '3Cl, 6(H2 O)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10566
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+1.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9401
_reflns_number_total             10566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra00469e2.cif
_cod_data_source_block           py2n2_karboxga2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7251859
_shelx_shelxl_version_number     2017/1
_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_min   0.731
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ga1A Ga 0.62338(2) 0.79477(2) 0.62062(2) 0.01416(5) Uani 1 1 d . . . . .
N1A N 0.54915(16) 0.91795(9) 0.61670(10) 0.0156(3) Uani 1 1 d . . . . .
C2A C 0.63866(19) 0.98987(12) 0.66685(12) 0.0181(3) Uani 1 1 d . . . . .
C3A C 0.7821(2) 0.97504(13) 0.73195(16) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.863107 1.007392 0.719166 0.038 Uiso 1 1 calc R U . . .
H32 H 0.782645 1.001445 0.794517 0.038 Uiso 1 1 calc R U . . .
N4A N 0.81184(17) 0.87920(10) 0.72780(11) 0.0216(3) Uani 1 1 d . . . . .
C5A C 0.8244(2) 0.85065(14) 0.81446(13) 0.0261(4) Uani 1 1 d . . . . .
H51 H 0.876821 0.899502 0.865802 0.031 Uiso 1 1 calc R U . . .
H52 H 0.881897 0.797947 0.818166 0.031 Uiso 1 1 calc R U . . .
C6A C 0.6738(2) 0.82724(12) 0.82116(13) 0.0234(4) Uani 1 1 d . . . . .
N7A N 0.56542(17) 0.80652(10) 0.74184(10) 0.0181(3) Uani 1 1 d . . . . .
C8A C 0.4270(2) 0.78839(12) 0.74033(12) 0.0197(3) Uani 1 1 d . . . . .
C9A C 0.30957(19) 0.77731(12) 0.65029(12) 0.0190(3) Uani 1 1 d . . . . .
H91 H 0.242510 0.723465 0.642185 0.023 Uiso 1 1 calc R U . . .
H92 H 0.251188 0.829694 0.650761 0.023 Uiso 1 1 calc R U . . .
N10A N 0.37017(15) 0.76842(9) 0.57207(9) 0.0141(3) Uani 1 1 d . . . . .
C11A C 0.32253(18) 0.83895(11) 0.51879(12) 0.0164(3) Uani 1 1 d . . . . .
H111 H 0.217163 0.846133 0.511259 0.020 Uiso 1 1 calc R U . . .
H112 H 0.334862 0.821125 0.457686 0.020 Uiso 1 1 calc R U . . .
C12A C 0.41224(18) 0.92616(11) 0.56664(11) 0.0154(3) Uani 1 1 d . . . . .
C13A C 0.5965(2) 1.07539(12) 0.66204(12) 0.0199(3) Uani 1 1 d . . . . .
H131 H 0.661273 1.126532 0.696074 0.024 Uiso 1 1 calc R U . . .
C14A C 0.4578(2) 1.08459(12) 0.60650(13) 0.0211(4) Uani 1 1 d . . . . .
H141 H 0.428323 1.142501 0.600222 0.025 Uiso 1 1 calc R U . . .
C15A C 0.3619(2) 1.00934(12) 0.56001(12) 0.0185(3) Uani 1 1 d . . . . .
H151 H 0.264466 1.014834 0.524682 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6467(3) 0.82543(15) 0.90294(14) 0.0315(5) Uani 1 1 d . . . . .
H161 H 0.723853 0.839604 0.958665 0.038 Uiso 1 1 calc R U . . .
C17A C 0.5044(3) 0.80247(16) 0.90135(14) 0.0344(5) Uani 1 1 d . . . . .
H171 H 0.483315 0.799101 0.956334 0.041 Uiso 1 1 calc R U . . .
C18A C 0.3925(2) 0.78436(14) 0.81977(14) 0.0282(4) Uani 1 1 d . . . . .
H181 H 0.294178 0.769468 0.818199 0.034 Uiso 1 1 calc R U . . .
C20A C 0.9419(2) 0.86199(14) 0.69643(14) 0.0257(4) Uani 1 1 d . . . . .
H201 H 0.979194 0.805026 0.710920 0.031 Uiso 1 1 calc R U . . .
H202 H 1.021001 0.910821 0.727255 0.031 Uiso 1 1 calc R U . . .
C21A C 0.8967(2) 0.85682(14) 0.59489(15) 0.0267(4) Uani 1 1 d . . . . .
O211 O 0.76105(13) 0.83006(8) 0.55263(9) 0.0188(2) Uani 1 1 d . . . . .
O212 O 0.98783(18) 0.87501(16) 0.55722(13) 0.0524(5) Uani 1 1 d . . . . .
C30A C 0.32569(18) 0.68032(11) 0.51075(11) 0.0149(3) Uani 1 1 d . . . . .
H301 H 0.231861 0.682313 0.463421 0.018 Uiso 1 1 calc R U . . .
H302 H 0.311145 0.634454 0.545467 0.018 Uiso 1 1 calc R U . . .
C31A C 0.44427(18) 0.65688(11) 0.46736(11) 0.0138(3) Uani 1 1 d . . . . .
O311 O 0.56062(13) 0.70764(8) 0.49169(8) 0.0169(2) Uani 1 1 d . . . . .
O312 O 0.41887(13) 0.58572(8) 0.40721(8) 0.0153(2) Uani 1 1 d . . . . .
Ga1B Ga 0.54723(2) 0.54044(2) 0.33545(2) 0.01372(5) Uani 1 1 d . . . . .
N1B N 0.60725(17) 0.48781(10) 0.22397(10) 0.0170(3) Uani 1 1 d . . . . .
C2B C 0.7427(2) 0.51069(12) 0.22068(12) 0.0197(3) Uani 1 1 d . . . . .
C3B C 0.84712(19) 0.56296(12) 0.30716(12) 0.0196(3) Uani 1 1 d . . . . .
H35 H 0.898488 0.521032 0.344296 0.024 Uiso 1 1 calc R U . . .
H36 H 0.922024 0.599236 0.292710 0.024 Uiso 1 1 calc R U . . .
N4B N 0.76967(16) 0.62285(10) 0.36035(10) 0.0159(3) Uani 1 1 d . . . . .
C5B C 0.74815(19) 0.70954(12) 0.33170(13) 0.0201(3) Uani 1 1 d . . . . .
H55 H 0.825669 0.723767 0.304525 0.024 Uiso 1 1 calc R U . . .
H56 H 0.757260 0.757180 0.385478 0.024 Uiso 1 1 calc R U . . .
C6B C 0.59945(19) 0.70759(11) 0.26352(12) 0.0166(3) Uani 1 1 d . . . . .
N7B N 0.49516(16) 0.64700(10) 0.26431(9) 0.0150(3) Uani 1 1 d . . . . .
C8B C 0.35855(19) 0.64212(12) 0.20685(11) 0.0175(3) Uani 1 1 d . . . . .
C9B C 0.25188(19) 0.57056(12) 0.21288(12) 0.0202(4) Uani 1 1 d . . . . .
H95 H 0.205011 0.594215 0.259920 0.024 Uiso 1 1 calc R U . . .
H96 H 0.173711 0.553254 0.154006 0.024 Uiso 1 1 calc R U . . .
N10B N 0.32709(16) 0.49068(10) 0.23596(10) 0.0169(3) Uani 1 1 d . . . . .
C11B C 0.3511(2) 0.43198(13) 0.15530(12) 0.0240(4) Uani 1 1 d . . . . .
H115 H 0.279423 0.443293 0.099526 0.029 Uiso 1 1 calc R U . . .
H116 H 0.332095 0.368664 0.158550 0.029 Uiso 1 1 calc R U . . .
C12B C 0.5033(2) 0.44659(12) 0.14861(12) 0.0200(3) Uani 1 1 d . . . . .
C13B C 0.7801(2) 0.48653(15) 0.14140(14) 0.0272(4) Uani 1 1 d . . . . .
H135 H 0.876073 0.502629 0.139527 0.033 Uiso 1 1 calc R U . . .
C14B C 0.6760(2) 0.43870(15) 0.06501(14) 0.0299(4) Uani 1 1 d . . . . .
H145 H 0.701415 0.419159 0.010822 0.036 Uiso 1 1 calc R U . . .
C15B C 0.5351(2) 0.41929(13) 0.06737(13) 0.0258(4) Uani 1 1 d . . . . .
H155 H 0.461576 0.388016 0.014728 0.031 Uiso 1 1 calc R U . . .
C16B C 0.5698(2) 0.76745(12) 0.20509(12) 0.0208(4) Uani 1 1 d . . . . .
H165 H 0.644979 0.809693 0.204735 0.025 Uiso 1 1 calc R U . . .
C17B C 0.4287(2) 0.76446(12) 0.14741(12) 0.0223(4) Uani 1 1 d . . . . .
H175 H 0.405492 0.805469 0.107542 0.027 Uiso 1 1 calc R U . . .
C18B C 0.3207(2) 0.70104(12) 0.14805(12) 0.0211(4) Uani 1 1 d . . . . .
H185 H 0.223155 0.698233 0.108976 0.025 Uiso 1 1 calc R U . . .
C20B C 0.84772(18) 0.63185(12) 0.45768(12) 0.0168(3) Uani 1 1 d . . . . .
H205 H 0.821306 0.686014 0.492783 0.020 Uiso 1 1 calc R U . . .
H206 H 0.955266 0.637720 0.467877 0.020 Uiso 1 1 calc R U . . .
C21B C 0.80407(18) 0.54942(11) 0.48860(11) 0.0154(3) Uani 1 1 d . . . . .
O215 O 0.68181(13) 0.50431(8) 0.43786(8) 0.0170(2) Uani 1 1 d . . . . .
O216 O 0.88043(13) 0.52946(9) 0.55862(8) 0.0196(3) Uani 1 1 d . . . . .
C30B C 0.23889(18) 0.43765(11) 0.27576(12) 0.0164(3) Uani 1 1 d . . . . .
H305 H 0.153756 0.403497 0.227379 0.020 Uiso 1 1 calc R U . . .
H306 H 0.201552 0.477814 0.319612 0.020 Uiso 1 1 calc R U . . .
C31B C 0.33690(19) 0.37423(11) 0.32341(11) 0.0156(3) Uani 1 1 d . . . . .
O315 O 0.47150(13) 0.39073(9) 0.34182(9) 0.0189(2) Uani 1 1 d . . . . .
O316 O 0.27249(13) 0.30737(8) 0.34063(8) 0.0168(2) Uani 1 1 d . . . . .
Cl1 Cl 0.98634(16) 0.57305(15) 0.99646(10) 0.0547(4) Uani 0.5 1 d . . P A 1
O1W O 0.9992(7) 0.6201(5) 0.9770(4) 0.091(2) Uani 0.5 1 d . . P B 2
H11W H 0.934972 0.635299 1.010565 0.109 Uiso 0.5 1 d R U P B 2
H12W H 1.090972 0.607300 1.014565 0.109 Uiso 0.5 1 d R U P B 2
O2W O 0.9914(3) 0.90710(14) 0.38972(15) 0.0610(6) Uani 1 1 d D . . . .
H21W H 0.963801 0.896177 0.443148 0.076(11) Uiso 1 1 d DR . . . .
H22W H 0.912650 0.925646 0.354972 0.042(8) Uiso 1 1 d DR . . . .
O3W O 1.10999(15) 0.75410(10) 0.30218(10) 0.0261(3) Uani 1 1 d D . . . .
H31W H 1.059277 0.747468 0.246056 0.031 Uiso 1 1 d R U . . .
H32W H 1.084821 0.805004 0.323580 0.046(8) Uiso 1 1 d DR . . . .
O4W O 0.85406(18) 0.69799(11) 0.11706(10) 0.0330(3) Uani 1 1 d . . . . .
H41W H 0.900358 0.751121 0.121995 0.040 Uiso 1 1 d R U . . .
H42W H 0.767433 0.683147 0.071865 0.061(10) Uiso 1 1 d R . . . .
O5W O 1.09036(16) 0.65171(11) 0.70176(11) 0.0339(3) Uani 1 1 d . . . . .
H51W H 1.008889 0.620654 0.651350 0.041 Uiso 1 1 d R U . . .
H52W H 1.072829 0.667098 0.758073 0.063(10) Uiso 1 1 d R . . . .
O6W O 1.0853(2) 0.71841(15) 0.88940(14) 0.0561(5) Uani 1 1 d . . . . .
H61W H 1.135473 0.766994 0.933229 0.046(8) Uiso 1 1 d R . . . .
H62W H 1.014673 0.686191 0.910128 0.049(9) Uiso 1 1 d R . . . .
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O316 Ga1A O211 95.95(5) 2_666 . ?
O316 Ga1A N1A 163.79(6) 2_666 . ?
O211 Ga1A N1A 86.54(5) . . ?
O316 Ga1A N7A 85.05(5) 2_666 . ?
O211 Ga1A N7A 149.76(6) . . ?
N1A Ga1A N7A 84.82(6) . . ?
O316 Ga1A O311 82.80(5) 2_666 . ?
O211 Ga1A O311 73.13(5) . . ?
N1A Ga1A O311 113.16(5) . . ?
N7A Ga1A O311 136.61(5) . . ?
O316 Ga1A N4A 84.99(5) 2_666 . ?
O211 Ga1A N4A 75.10(6) . . ?
N1A Ga1A N4A 80.16(6) . . ?
N7A Ga1A N4A 74.89(6) . . ?
O311 Ga1A N4A 144.43(6) . . ?
O316 Ga1A N10A 114.37(5) 2_666 . ?
O211 Ga1A N10A 129.33(5) . . ?
N1A Ga1A N10A 75.19(5) . . ?
N7A Ga1A N10A 75.87(5) . . ?
O311 Ga1A N10A 71.76(5) . . ?
N4A Ga1A N10A 143.07(6) . . ?
C2A N1A C12A 121.01(15) . . ?
C2A N1A Ga1A 118.58(12) . . ?
C12A N1A Ga1A 120.39(11) . . ?
N1A C2A C13A 120.65(16) . . ?
N1A C2A C3A 118.05(16) . . ?
C13A C2A C3A 121.22(16) . . ?
N4A C3A C2A 114.51(15) . . ?
N4A C3A H31 108.6 . . ?
C2A C3A H31 108.6 . . ?
N4A C3A H32 108.6 . . ?
C2A C3A H32 108.6 . . ?
H31 C3A H32 107.6 . . ?
C5A N4A C20A 112.43(15) . . ?
C5A N4A C3A 112.34(17) . . ?
C20A N4A C3A 110.27(16) . . ?
C5A N4A Ga1A 107.85(11) . . ?
C20A N4A Ga1A 105.29(12) . . ?
C3A N4A Ga1A 108.30(11) . . ?
N4A C5A C6A 110.07(15) . . ?
N4A C5A H51 109.6 . . ?
C6A C5A H51 109.6 . . ?
N4A C5A H52 109.6 . . ?
C6A C5A H52 109.6 . . ?
H51 C5A H52 108.2 . . ?
N7A C6A C16A 121.28(19) . . ?
N7A C6A C5A 115.76(17) . . ?
C16A C6A C5A 122.95(18) . . ?
C8A N7A C6A 120.63(17) . . ?
C8A N7A Ga1A 121.19(12) . . ?
C6A N7A Ga1A 118.04(13) . . ?
N7A C8A C18A 120.90(17) . . ?
N7A C8A C9A 117.42(16) . . ?
C18A C8A C9A 121.60(17) . . ?
N10A C9A C8A 112.98(14) . . ?
N10A C9A H91 109.0 . . ?
C8A C9A H91 109.0 . . ?
N10A C9A H92 109.0 . . ?
C8A C9A H92 109.0 . . ?
H91 C9A H92 107.8 . . ?
C30A N10A C11A 108.67(13) . . ?
C30A N10A C9A 112.28(13) . . ?
C11A N10A C9A 110.95(13) . . ?
C30A N10A Ga1A 109.98(10) . . ?
C11A N10A Ga1A 103.31(10) . . ?
C9A N10A Ga1A 111.26(10) . . ?
N10A C11A C12A 110.06(14) . . ?
N10A C11A H111 109.6 . . ?
C12A C11A H111 109.6 . . ?
N10A C11A H112 109.6 . . ?
C12A C11A H112 109.6 . . ?
H111 C11A H112 108.2 . . ?
N1A C12A C15A 121.26(16) . . ?
N1A C12A C11A 114.57(15) . . ?
C15A C12A C11A 124.17(16) . . ?
C14A C13A C2A 118.56(17) . . ?
C14A C13A H131 120.7 . . ?
C2A C13A H131 120.7 . . ?
C13A C14A C15A 120.16(17) . . ?
C13A C14A H141 119.9 . . ?
C15A C14A H141 119.9 . . ?
C12A C15A C14A 118.07(17) . . ?
C12A C15A H151 121.0 . . ?
C14A C15A H151 121.0 . . ?
C17A C16A C6A 118.25(19) . . ?
C17A C16A H161 120.9 . . ?
C6A C16A H161 120.9 . . ?
C16A C17A C18A 120.1(2) . . ?
C16A C17A H171 119.9 . . ?
C18A C17A H171 119.9 . . ?
C17A C18A C8A 118.7(2) . . ?
C17A C18A H181 120.7 . . ?
C8A C18A H181 120.7 . . ?
N4A C20A C21A 108.18(15) . . ?
N4A C20A H201 110.1 . . ?
C21A C20A H201 110.1 . . ?
N4A C20A H202 110.1 . . ?
C21A C20A H202 110.1 . . ?
H201 C20A H202 108.4 . . ?
O212 C21A O211 124.0(2) . . ?
O212 C21A C20A 120.58(18) . . ?
O211 C21A C20A 115.37(17) . . ?
C21A O211 Ga1A 120.68(13) . . ?
N10A C30A C31A 108.60(13) . . ?
N10A C30A H301 110.0 . . ?
C31A C30A H301 110.0 . . ?
N10A C30A H302 110.0 . . ?
C31A C30A H302 110.0 . . ?
H301 C30A H302 108.4 . . ?
O311 C31A O312 123.96(15) . . ?
O311 C31A C30A 119.14(15) . . ?
O312 C31A C30A 116.90(14) . . ?
C31A O311 Ga1A 119.63(11) . . ?
C31A O312 Ga1B 126.45(11) . . ?
O215 Ga1B O312 92.07(5) . . ?
O215 Ga1B N1B 106.99(6) . . ?
O312 Ga1B N1B 158.46(6) . . ?
O215 Ga1B N7B 144.74(5) . . ?
O312 Ga1B N7B 88.19(5) . . ?
N1B Ga1B N7B 82.02(6) . . ?
O215 Ga1B N10B 137.51(5) . . ?
O312 Ga1B N10B 79.61(5) . . ?
N1B Ga1B N10B 79.52(6) . . ?
N7B Ga1B N10B 77.13(5) . . ?
O215 Ga1B N4B 74.59(5) . . ?
O312 Ga1B N4B 118.17(5) . . ?
N1B Ga1B N4B 77.59(6) . . ?
N7B Ga1B N4B 74.32(5) . . ?
N10B Ga1B N4B 145.42(5) . . ?
O215 Ga1B O315 70.43(5) . . ?
O312 Ga1B O315 89.25(5) . . ?
N1B Ga1B O315 87.83(5) . . ?
N7B Ga1B O315 144.81(5) . . ?
N10B Ga1B O315 67.89(5) . . ?
N4B Ga1B O315 135.99(5) . . ?
C12B N1B C2B 120.24(15) . . ?
C12B N1B Ga1B 118.92(12) . . ?
C2B N1B Ga1B 119.38(12) . . ?
N1B C2B C13B 120.81(18) . . ?
N1B C2B C3B 115.89(15) . . ?
C13B C2B C3B 123.30(17) . . ?
N4B C3B C2B 111.63(14) . . ?
N4B C3B H35 109.3 . . ?
C2B C3B H35 109.3 . . ?
N4B C3B H36 109.3 . . ?
C2B C3B H36 109.3 . . ?
H35 C3B H36 108.0 . . ?
C20B N4B C5B 113.24(14) . . ?
C20B N4B C3B 108.78(13) . . ?
C5B N4B C3B 112.97(14) . . ?
C20B N4B Ga1B 105.82(10) . . ?
C5B N4B Ga1B 111.79(10) . . ?
C3B N4B Ga1B 103.55(10) . . ?
N4B C5B C6B 111.18(14) . . ?
N4B C5B H55 109.4 . . ?
C6B C5B H55 109.4 . . ?
N4B C5B H56 109.4 . . ?
C6B C5B H56 109.4 . . ?
H55 C5B H56 108.0 . . ?
N7B C6B C16B 121.45(16) . . ?
N7B C6B C5B 116.49(15) . . ?
C16B C6B C5B 122.02(16) . . ?
C6B N7B C8B 120.21(15) . . ?
C6B N7B Ga1B 121.58(11) . . ?
C8B N7B Ga1B 117.13(11) . . ?
N7B C8B C18B 121.29(16) . . ?
N7B C8B C9B 115.39(15) . . ?
C18B C8B C9B 123.31(16) . . ?
N10B C9B C8B 111.01(15) . . ?
N10B C9B H95 109.4 . . ?
C8B C9B H95 109.4 . . ?
N10B C9B H96 109.4 . . ?
C8B C9B H96 109.4 . . ?
H95 C9B H96 108.0 . . ?
C30B N10B C9B 109.75(14) . . ?
C30B N10B C11B 108.73(14) . . ?
C9B N10B C11B 112.52(14) . . ?
C30B N10B Ga1B 110.97(10) . . ?
C9B N10B Ga1B 106.94(10) . . ?
C11B N10B Ga1B 107.93(11) . . ?
N10B C11B C12B 113.15(15) . . ?
N10B C11B H115 108.9 . . ?
C12B C11B H115 108.9 . . ?
N10B C11B H116 108.9 . . ?
C12B C11B H116 108.9 . . ?
H115 C11B H116 107.8 . . ?
N1B C12B C15B 121.30(18) . . ?
N1B C12B C11B 117.23(16) . . ?
C15B C12B C11B 121.47(17) . . ?
C14B C13B C2B 119.06(19) . . ?
C14B C13B H135 120.5 . . ?
C2B C13B H135 120.5 . . ?
C15B C14B C13B 119.94(18) . . ?
C15B C14B H145 120.0 . . ?
C13B C14B H145 120.0 . . ?
C14B C15B C12B 118.38(19) . . ?
C14B C15B H155 120.8 . . ?
C12B C15B H155 120.8 . . ?
C17B C16B C6B 118.75(17) . . ?
C17B C16B H165 120.6 . . ?
C6B C16B H165 120.6 . . ?
C16B C17B C18B 119.65(17) . . ?
C16B C17B H175 120.2 . . ?
C18B C17B H175 120.2 . . ?
C8B C18B C17B 118.61(17) . . ?
C8B C18B H185 120.7 . . ?
C17B C18B H185 120.7 . . ?
N4B C20B C21B 108.45(14) . . ?
N4B C20B H205 110.0 . . ?
C21B C20B H205 110.0 . . ?
N4B C20B H206 110.0 . . ?
C21B C20B H206 110.0 . . ?
H205 C20B H206 108.4 . . ?
O216 C21B O215 123.61(16) . . ?
O216 C21B C20B 120.61(15) . . ?
O215 C21B C20B 115.76(14) . . ?
C21B O215 Ga1B 125.02(11) . . ?
N10B C30B C31B 108.00(14) . . ?
N10B C30B H305 110.1 . . ?
C31B C30B H305 110.1 . . ?
N10B C30B H306 110.1 . . ?
C31B C30B H306 110.1 . . ?
H305 C30B H306 108.4 . . ?
O315 C31B O316 125.67(16) . . ?
O315 C31B C30B 117.63(15) . . ?
O316 C31B C30B 116.70(15) . . ?
C31B O315 Ga1B 114.44(11) . . ?
C31B O316 Ga1A 122.67(11) . 2_666 ?
H11W O1W H12W 111.1 . . ?
H21W O2W H22W 105.2 . . ?
H31W O3W H32W 100.2 . . ?
H41W O4W H42W 116.5 . . ?
H51W O5W H52W 116.7 . . ?
H61W O6W H62W 111.5 . . ?
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
Ga1A O316 1.9712(12) 2_666 ?
Ga1A O211 2.0297(13) . ?
Ga1A N1A 2.0364(14) . ?
Ga1A N7A 2.1082(15) . ?
Ga1A O311 2.1200(12) . ?
Ga1A N4A 2.2440(15) . ?
Ga1A N10A 2.3106(14) . ?
N1A C2A 1.338(2) . ?
N1A C12A 1.339(2) . ?
C2A C13A 1.387(2) . ?
C2A C3A 1.505(3) . ?
C3A N4A 1.493(2) . ?
C3A H31 0.9900 . ?
C3A H32 0.9900 . ?
N4A C5A 1.475(3) . ?
N4A C20A 1.476(3) . ?
C5A C6A 1.506(3) . ?
C5A H51 0.9900 . ?
C5A H52 0.9900 . ?
C6A N7A 1.346(2) . ?
C6A C16A 1.385(3) . ?
N7A C8A 1.333(2) . ?
C8A C18A 1.388(3) . ?
C8A C9A 1.505(2) . ?
C9A N10A 1.488(2) . ?
C9A H91 0.9900 . ?
C9A H92 0.9900 . ?
N10A C30A 1.474(2) . ?
N10A C11A 1.484(2) . ?
C11A C12A 1.503(2) . ?
C11A H111 0.9900 . ?
C11A H112 0.9900 . ?
C12A C15A 1.383(2) . ?
C13A C14A 1.386(3) . ?
C13A H131 0.9500 . ?
C14A C15A 1.389(3) . ?
C14A H141 0.9500 . ?
C15A H151 0.9500 . ?
C16A C17A 1.383(3) . ?
C16A H161 0.9500 . ?
C17A C18A 1.385(3) . ?
C17A H171 0.9500 . ?
C18A H181 0.9500 . ?
C20A C21A 1.512(3) . ?
C20A H201 0.9900 . ?
C20A H202 0.9900 . ?
C21A O212 1.233(3) . ?
C21A O211 1.285(2) . ?
C30A C31A 1.502(2) . ?
C30A H301 0.9900 . ?
C30A H302 0.9900 . ?
C31A O311 1.252(2) . ?
C31A O312 1.269(2) . ?
O312 Ga1B 1.9537(12) . ?
Ga1B O215 1.9265(12) . ?
Ga1B N1B 2.0334(14) . ?
Ga1B N7B 2.1276(14) . ?
Ga1B N10B 2.2351(15) . ?
Ga1B N4B 2.3237(14) . ?
Ga1B O315 2.4006(13) . ?
N1B C12B 1.338(2) . ?
N1B C2B 1.345(2) . ?
C2B C13B 1.382(3) . ?
C2B C3B 1.498(3) . ?
C3B N4B 1.485(2) . ?
C3B H35 0.9900 . ?
C3B H36 0.9900 . ?
N4B C20B 1.472(2) . ?
N4B C5B 1.475(2) . ?
C5B C6B 1.506(2) . ?
C5B H55 0.9900 . ?
C5B H56 0.9900 . ?
C6B N7B 1.339(2) . ?
C6B C16B 1.387(2) . ?
N7B C8B 1.345(2) . ?
C8B C18B 1.385(2) . ?
C8B C9B 1.501(2) . ?
C9B N10B 1.484(2) . ?
C9B H95 0.9900 . ?
C9B H96 0.9900 . ?
N10B C30B 1.480(2) . ?
N10B C11B 1.493(2) . ?
C11B C12B 1.498(3) . ?
C11B H115 0.9900 . ?
C11B H116 0.9900 . ?
C12B C15B 1.389(3) . ?
C13B C14B 1.379(3) . ?
C13B H135 0.9500 . ?
C14B C15B 1.379(3) . ?
C14B H145 0.9500 . ?
C15B H155 0.9500 . ?
C16B C17B 1.382(3) . ?
C16B H165 0.9500 . ?
C17B C18B 1.392(3) . ?
C17B H175 0.9500 . ?
C18B H185 0.9500 . ?
C20B C21B 1.514(2) . ?
C20B H205 0.9900 . ?
C20B H206 0.9900 . ?
C21B O216 1.227(2) . ?
C21B O215 1.296(2) . ?
C30B C31B 1.513(2) . ?
C30B H305 0.9900 . ?
C30B H306 0.9900 . ?
C31B O315 1.238(2) . ?
C31B O316 1.282(2) . ?
Cl1 Cl1 2.272(5) 2_767 ?
O1W H11W 0.9270 . ?
O1W H12W 0.9522 . ?
O2W H21W 0.9868 . ?
O2W H22W 0.8804 . ?
O3W H31W 0.8592 . ?
O3W H32W 0.8597 . ?
O4W H41W 0.8897 . ?
O4W H42W 0.9100 . ?
O5W H51W 0.9691 . ?
O5W H52W 0.9363 . ?
O6W H61W 0.9237 . ?
O6W H62W 0.9816 . ?
