#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:09:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060764.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_7060764
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Romanenko, Nikita R.'
'Mikhailenko, Maxim V.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Konarev, Dmitri V.'
_publ_section_title
;
 Structure and properties of radical anion and dianion salts of organic
 dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13599
_journal_page_last               13607
_journal_paper_doi               10.1039/D1NJ01636A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'2(C32 H16 N8 Ga Cl), C26 H12 N4 O2, 2(C18 H36 K N2 O6), 6(C6 H4 Cl2)'
_chemical_formula_sum            'C81 H70 Cl7 Ga K N12 O7'
_chemical_formula_weight         1680.46
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.8610(10)
_cell_angle_beta                 93.4150(10)
_cell_angle_gamma                103.8880(10)
_cell_formula_units_Z            2
_cell_length_a                   14.12040(10)
_cell_length_b                   15.02790(10)
_cell_length_c                   18.5452(2)
_cell_measurement_reflns_used    38674
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.2250
_cell_measurement_theta_min      1.9170
_cell_volume                     3776.96(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43505
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16561
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0301
_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)+(0.0458P)²+2.5443P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15567
_reflns_number_total             16561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01636a2.cif
_cod_data_source_block           Pigment-2CryptK-2GaPcCl-6DCB
_cod_depositor_comments
'Adding full bibliography for 7060762--7060764.cif.'
_cod_database_code               7060764
_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   0.734
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-2
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
Ga1 Ga 0.08915(2) 0.99658(2) 0.10032(2) 0.01251(4) Uani 1 1 d . U . . .
Cl Cl 0.13902(3) 0.92641(2) 0.18977(2) 0.01999(7) Uani 1 1 d . U . . .
N1 N 0.18582(8) 1.11927(8) 0.11546(6) 0.0140(2) Uani 1 1 d . U . . .
N2 N 0.16499(8) 0.95850(8) 0.01988(6) 0.0143(2) Uani 1 1 d . U . . .
N3 N -0.02606(8) 0.89905(8) 0.05209(6) 0.0149(2) Uani 1 1 d . U . . .
N4 N -0.00453(9) 1.05961(8) 0.14838(7) 0.0153(2) Uani 1 1 d . U . . .
N5 N 0.10750(9) 1.20600(8) 0.20227(7) 0.0160(2) Uani 1 1 d . U . . .
N6 N 0.31430(8) 1.08386(8) 0.04398(7) 0.0152(2) Uani 1 1 d . U . . .
N7 N 0.05600(9) 0.80861(8) -0.02945(7) 0.0165(2) Uani 1 1 d . U . . .
N8 N -0.15363(9) 0.93397(9) 0.12529(7) 0.0170(2) Uani 1 1 d . U . . .
C1 C 0.18212(10) 1.19389(9) 0.16633(7) 0.0148(2) Uani 1 1 d . U . . .
C2 C 0.27710(10) 1.26093(10) 0.17537(8) 0.0157(3) Uani 1 1 d . U . . .
C3 C 0.33676(10) 1.22575(9) 0.12810(8) 0.0154(3) Uani 1 1 d . U . . .
C4 C 0.27867(10) 1.13684(9) 0.09113(8) 0.0146(2) Uani 1 1 d . U . . .
C5 C 0.26063(10) 1.00188(10) 0.01066(8) 0.0147(2) Uani 1 1 d . U . . .
C6 C 0.29914(10) 0.94288(10) -0.04062(8) 0.0157(3) Uani 1 1 d . U . . .
C7 C 0.22454(10) 0.86163(10) -0.06176(8) 0.0162(3) Uani 1 1 d . U . . .
C8 C 0.14102(10) 0.87340(9) -0.02344(8) 0.0152(3) Uani 1 1 d . U . . .
C9 C -0.01989(10) 0.82152(9) 0.00551(8) 0.0159(3) Uani 1 1 d . U . . .
C10 C -0.11216(10) 0.75125(10) 0.00015(8) 0.0170(3) Uani 1 1 d . U . . .
C11 C -0.17391(10) 0.78828(10) 0.04459(8) 0.0172(3) Uani 1 1 d . U . . .
C12 C -0.11869(10) 0.88048(10) 0.07734(8) 0.0159(3) Uani 1 1 d . U . . .
C13 C -0.10077(10) 1.01700(10) 0.15723(8) 0.0163(3) Uani 1 1 d . U . . .
C14 C -0.13795(11) 1.07614(10) 0.20952(8) 0.0180(3) Uani 1 1 d . U . . .
C15 C -0.06195(10) 1.15596(10) 0.23154(8) 0.0173(3) Uani 1 1 d . U . . .
C16 C 0.02084(10) 1.14386(10) 0.19275(8) 0.0158(3) Uani 1 1 d . U . . .
C17 C 0.31215(11) 1.34598(10) 0.21989(8) 0.0190(3) Uani 1 1 d . U . . .
H17 H 0.2715 1.3704 0.2517 0.023 Uiso 1 1 calc R U . . .
C18 C 0.40877(11) 1.39341(10) 0.21584(9) 0.0219(3) Uani 1 1 d . U . . .
H18 H 0.4349 1.4509 0.2460 0.026 Uiso 1 1 calc R U . . .
C19 C 0.46845(11) 1.35792(10) 0.16793(9) 0.0211(3) Uani 1 1 d . U . . .
H19 H 0.5342 1.3919 0.1664 0.025 Uiso 1 1 calc R U . . .
C20 C 0.43320(10) 1.27410(10) 0.12267(8) 0.0182(3) Uani 1 1 d . U . . .
H20 H 0.4730 1.2507 0.0895 0.022 Uiso 1 1 calc R U . . .
C21 C 0.39105(11) 0.95456(10) -0.06750(8) 0.0187(3) Uani 1 1 d . U . . .
H21 H 0.4411 1.0099 -0.0534 0.022 Uiso 1 1 calc R U . . .
C22 C 0.40653(11) 0.88244(11) -0.11555(9) 0.0217(3) Uani 1 1 d . U . . .
H22 H 0.4684 0.8882 -0.1346 0.026 Uiso 1 1 calc R U . . .
C23 C 0.33184(12) 0.80051(11) -0.13660(8) 0.0217(3) Uani 1 1 d . U . . .
H23 H 0.3445 0.7521 -0.1695 0.026 Uiso 1 1 calc R U . . .
C24 C 0.24046(11) 0.78907(10) -0.11037(8) 0.0190(3) Uani 1 1 d . U . . .
H24 H 0.1904 0.7339 -0.1249 0.023 Uiso 1 1 calc R U . . .
C25 C -0.14241(11) 0.66274(10) -0.03892(8) 0.0207(3) Uani 1 1 d . U . . .
H25 H -0.1002 0.6381 -0.0691 0.025 Uiso 1 1 calc R U . . .
C26 C -0.23684(12) 0.61172(11) -0.03208(9) 0.0240(3) Uani 1 1 d . U . . .
H26 H -0.2594 0.5509 -0.0578 0.029 Uiso 1 1 calc R U . . .
C27 C -0.29938(11) 0.64869(11) 0.01216(9) 0.0242(3) Uani 1 1 d . U . . .
H27 H -0.3635 0.6123 0.0158 0.029 Uiso 1 1 calc R U . . .
C28 C -0.26944(11) 0.73760(11) 0.05087(8) 0.0208(3) Uani 1 1 d . U . . .
H28 H -0.3121 0.7628 0.0803 0.025 Uiso 1 1 calc R U . . .
C29 C -0.22928(11) 1.06584(11) 0.23788(9) 0.0220(3) Uani 1 1 d . U . . .
H29 H -0.2809 1.0119 0.2233 0.026 Uiso 1 1 calc R U . . .
C30 C -0.24120(12) 1.13747(12) 0.28808(9) 0.0254(3) Uani 1 1 d . U . . .
H30 H -0.3024 1.1324 0.3080 0.030 Uiso 1 1 calc R U . . .
C31 C -0.16505(12) 1.21757(12) 0.31041(9) 0.0247(3) Uani 1 1 d . U . . .
H31 H -0.1758 1.2652 0.3451 0.030 Uiso 1 1 calc R U . . .
C32 C -0.07451(12) 1.22807(11) 0.28261(8) 0.0210(3) Uani 1 1 d . U . . .
H32 H -0.0230 1.2820 0.2976 0.025 Uiso 1 1 calc R U . . .
K K 0.89641(2) 0.76403(2) 0.45293(2) 0.01585(6) Uani 1 1 d . U . . .
N11 N 0.76393(9) 0.80291(9) 0.56559(7) 0.0186(2) Uani 1 1 d . U . . .
N12 N 1.03354(9) 0.72734(9) 0.34327(7) 0.0200(2) Uani 1 1 d . U . . .
O1 O 0.97418(8) 0.88378(7) 0.58098(6) 0.0208(2) Uani 1 1 d . U . . .
O2 O 1.09738(7) 0.87852(8) 0.46536(6) 0.0201(2) Uani 1 1 d . U . . .
O3 O 0.74656(7) 0.85068(7) 0.41343(6) 0.0186(2) Uani 1 1 d . U . . .
O4 O 0.84809(8) 0.77577(7) 0.30485(6) 0.0196(2) Uani 1 1 d . U . . .
O5 O 0.78702(8) 0.61477(7) 0.52248(6) 0.0218(2) Uani 1 1 d . U . . .
O6 O 0.94975(8) 0.59190(7) 0.44385(6) 0.0208(2) Uani 1 1 d . U . . .
C201 C 0.82224(11) 0.84625(11) 0.63504(8) 0.0221(3) Uani 1 1 d . U . . .
H20A H 0.8434 0.7978 0.6588 0.027 Uiso 1 1 calc R U . . .
H20B H 0.7799 0.8726 0.6677 0.027 Uiso 1 1 calc R U . . .
C202 C 0.91157(12) 0.92170(11) 0.62674(8) 0.0225(3) Uani 1 1 d . U . . .
H20C H 0.8915 0.9720 0.6049 0.027 Uiso 1 1 calc R U . . .
H20D H 0.9470 0.9479 0.6752 0.027 Uiso 1 1 calc R U . . .
C203 C 1.06612(12) 0.94871(11) 0.58151(9) 0.0250(3) Uani 1 1 d . U . . .
H20E H 1.0947 0.9708 0.6324 0.030 Uiso 1 1 calc R U . . .
H20F H 1.0567 1.0028 0.5589 0.030 Uiso 1 1 calc R U . . .
C204 C 1.13432(11) 0.90420(12) 0.54013(9) 0.0244(3) Uani 1 1 d . U . . .
H20G H 1.1998 0.9479 0.5439 0.029 Uiso 1 1 calc R U . . .
H20H H 1.1414 0.8486 0.5615 0.029 Uiso 1 1 calc R U . . .
C205 C 1.16580(11) 0.84250(12) 0.42473(9) 0.0245(3) Uani 1 1 d . U . . .
H20I H 1.1836 0.7922 0.4482 0.029 Uiso 1 1 calc R U . . .
H20J H 1.2262 0.8919 0.4237 0.029 Uiso 1 1 calc R U . . .
C206 C 1.12037(12) 0.80557(12) 0.34772(9) 0.0245(3) Uani 1 1 d . U . . .
H20K H 1.1016 0.8563 0.3255 0.029 Uiso 1 1 calc R U . . .
H20L H 1.1701 0.7856 0.3188 0.029 Uiso 1 1 calc R U . . .
C207 C 0.71033(12) 0.86733(11) 0.53886(9) 0.0233(3) Uani 1 1 d . U . . .
H20M H 0.7552 0.9300 0.5447 0.028 Uiso 1 1 calc R U . . .
H20N H 0.6560 0.8704 0.5696 0.028 Uiso 1 1 calc R U . . .
C208 C 0.66883(11) 0.84109(12) 0.46012(9) 0.0245(3) Uani 1 1 d . U . . .
H20O H 0.6289 0.7763 0.4524 0.029 Uiso 1 1 calc R U . . .
H20P H 0.6258 0.8815 0.4482 0.029 Uiso 1 1 calc R U . . .
C209 C 0.70704(11) 0.82658(11) 0.33876(8) 0.0219(3) Uani 1 1 d . U . . .
H20Q H 0.6643 0.8674 0.3272 0.026 Uiso 1 1 calc R U . . .
H20R H 0.6668 0.7619 0.3308 0.026 Uiso 1 1 calc R U . . .
C210 C 0.78838(11) 0.83658(10) 0.28941(8) 0.0211(3) Uani 1 1 d . U . . .
H21A H 0.7606 0.8214 0.2379 0.025 Uiso 1 1 calc R U . . .
H21B H 0.8285 0.9013 0.2971 0.025 Uiso 1 1 calc R U . . .
C211 C 0.92357(12) 0.78136(12) 0.25624(9) 0.0248(3) Uani 1 1 d . U . . .
H21C H 0.9677 0.8444 0.2643 0.030 Uiso 1 1 calc R U . . .
H21D H 0.8941 0.7688 0.2051 0.030 Uiso 1 1 calc R U . . .
C212 C 0.98142(12) 0.71128(12) 0.26960(8) 0.0249(3) Uani 1 1 d . U . . .
H21E H 0.9361 0.6488 0.2621 0.030 Uiso 1 1 calc R U . . .
H21F H 1.0299 0.7123 0.2331 0.030 Uiso 1 1 calc R U . . .
C213 C 0.69427(11) 0.71604(11) 0.57630(9) 0.0225(3) Uani 1 1 d . U . . .
H21G H 0.6452 0.6961 0.5334 0.027 Uiso 1 1 calc R U . . .
H21H H 0.6590 0.7281 0.6196 0.027 Uiso 1 1 calc R U . . .
C214 C 0.74251(12) 0.63833(11) 0.58673(9) 0.0236(3) Uani 1 1 d . U . . .
H21I H 0.7928 0.6579 0.6289 0.028 Uiso 1 1 calc R U . . .
H21J H 0.6929 0.5836 0.5970 0.028 Uiso 1 1 calc R U . . .
C215 C 0.83963(12) 0.54690(11) 0.53340(10) 0.0269(3) Uani 1 1 d . U . . .
H21K H 0.7959 0.4930 0.5504 0.032 Uiso 1 1 calc R U . . .
H21L H 0.8949 0.5732 0.5713 0.032 Uiso 1 1 calc R U . . .
C216 C 0.87784(12) 0.51650(11) 0.46343(10) 0.0261(3) Uani 1 1 d . U . . .
H21M H 0.9073 0.4640 0.4694 0.031 Uiso 1 1 calc R U . . .
H21N H 0.8233 0.4955 0.4243 0.031 Uiso 1 1 calc R U . . .
C217 C 0.98097(12) 0.56655(11) 0.37419(9) 0.0249(3) Uani 1 1 d . U . . .
H21O H 0.9255 0.5551 0.3362 0.030 Uiso 1 1 calc R U . . .
H21P H 1.0031 0.5088 0.3742 0.030 Uiso 1 1 calc R U . . .
C218 C 1.06367(12) 0.64309(11) 0.35743(9) 0.0244(3) Uani 1 1 d . U . . .
H21Q H 1.1148 0.6595 0.3990 0.029 Uiso 1 1 calc R U . . .
H21R H 1.0932 0.6200 0.3142 0.029 Uiso 1 1 calc R U . . .
N21 N 0.60092(10) 0.59189(9) 0.30102(8) 0.0243(3) Uani 1 1 d . U . . .
N22 N 0.63504(10) 0.47100(9) 0.35138(8) 0.0240(3) Uani 1 1 d . U . . .
O31 O 0.68012(9) 0.34829(8) 0.39196(7) 0.0281(2) Uani 1 1 d . U . . .
C301 C 0.52673(10) 0.49424(10) 0.46889(8) 0.0195(3) Uani 1 1 d . U . . .
C302 C 0.52609(11) 0.55313(10) 0.41452(9) 0.0218(3) Uani 1 1 d . U . . .
C303 C 0.57947(11) 0.42395(10) 0.46330(9) 0.0225(3) Uani 1 1 d . U . . .
C304 C 0.58571(11) 0.54149(11) 0.35477(9) 0.0232(3) Uani 1 1 d . U . . .
C305 C 0.63460(11) 0.40870(11) 0.40178(9) 0.0239(3) Uani 1 1 d . U . . .
C306 C 0.66485(11) 0.55431(11) 0.25969(9) 0.0248(3) Uani 1 1 d . U . . .
C307 C 0.68696(12) 0.47899(11) 0.28897(9) 0.0247(3) Uani 1 1 d . U . . .
C308 C 0.70602(12) 0.58216(11) 0.19738(9) 0.0264(3) Uani 1 1 d . U . . .
H308 H 0.6917 0.6330 0.1770 0.032 Uiso 1 1 calc R U . . .
C309 C 0.76812(13) 0.53406(11) 0.16591(9) 0.0273(3) Uani 1 1 d . U . . .
H309 H 0.7967 0.5524 0.1232 0.033 Uiso 1 1 calc R U . . .
C310 C 0.79038(13) 0.45893(11) 0.19506(10) 0.0277(3) Uani 1 1 d . U . . .
H310 H 0.8338 0.4277 0.1719 0.033 Uiso 1 1 calc R U . . .
C311 C 0.74973(13) 0.42901(11) 0.25774(10) 0.0278(3) Uani 1 1 d . U . . .
H311 H 0.7639 0.3779 0.2778 0.033 Uiso 1 1 calc R U . . .
C312 C 0.42075(11) 0.63190(11) 0.47995(10) 0.0257(3) Uani 1 1 d . U . . .
H312 H 0.3850 0.6781 0.4834 0.031 Uiso 1 1 calc R U . . .
C313 C 0.47139(12) 0.62039(11) 0.42065(9) 0.0251(3) Uani 1 1 d . U . . .
H313 H 0.4698 0.6580 0.3831 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59216(3) 0.06548(4) 0.44111(3) 0.03784(11) Uani 1 1 d . U . . .
Cl2 Cl 0.43339(3) -0.11923(3) 0.36990(2) 0.03035(9) Uani 1 1 d . U . . .
C1S C 0.50930(11) 0.06611(12) 0.36858(9) 0.0231(3) Uani 1 1 d . U . . .
C2S C 0.44000(11) -0.01399(11) 0.33804(9) 0.0220(3) Uani 1 1 d . U . . .
C3S C 0.37357(12) -0.01084(12) 0.28056(9) 0.0249(3) Uani 1 1 d . U . . .
H3S H 0.3255 -0.0652 0.2599 0.030 Uiso 1 1 calc R U . . .
C4S C 0.37765(13) 0.07194(12) 0.25342(9) 0.0277(3) Uani 1 1 d . U . . .
H4S H 0.3325 0.0741 0.2140 0.033 Uiso 1 1 calc R U . . .
C5S C 0.44758(12) 0.15175(12) 0.28369(9) 0.0264(3) Uani 1 1 d . U . . .
H5S H 0.4501 0.2082 0.2647 0.032 Uiso 1 1 calc R U . . .
C6S C 0.51356(11) 0.14943(11) 0.34129(9) 0.0244(3) Uani 1 1 d . U . . .
H6S H 0.5612 0.2040 0.3620 0.029 Uiso 1 1 calc R U . . .
Cl3 Cl 0.28074(3) 0.58671(3) 0.26685(2) 0.03274(9) Uani 1 1 d . U . . .
Cl4 Cl 0.08083(4) 0.43436(3) 0.21545(2) 0.03337(10) Uani 1 1 d . U . . .
C11S C 0.20110(12) 0.59944(11) 0.19585(9) 0.0248(3) Uani 1 1 d . U . . .
C12S C 0.11420(13) 0.53292(11) 0.17319(9) 0.0253(3) Uani 1 1 d . U . . .
C13S C 0.05181(14) 0.54467(13) 0.11582(10) 0.0305(3) Uani 1 1 d . U . . .
H13S H -0.0074 0.4990 0.1001 0.037 Uiso 1 1 calc R U . . .
C14S C 0.07687(15) 0.62350(14) 0.08188(10) 0.0346(4) Uani 1 1 d . U . . .
H14S H 0.0350 0.6316 0.0425 0.041 Uiso 1 1 calc R U . . .
C15S C 0.16293(15) 0.69039(13) 0.10541(11) 0.0347(4) Uani 1 1 d . U . . .
H15S H 0.1794 0.7445 0.0823 0.042 Uiso 1 1 calc R U . . .
C16S C 0.22490(13) 0.67881(12) 0.16226(10) 0.0303(3) Uani 1 1 d . U . . .
H16S H 0.2836 0.7250 0.1783 0.036 Uiso 1 1 calc R U . . .
Cl5 Cl 0.53047(3) 0.44495(3) 0.89310(2) 0.02865(9) Uani 1 1 d . U . . .
Cl6 Cl 0.63868(3) 0.37752(3) 1.02172(2) 0.02846(9) Uani 1 1 d . U . . .
C21S C 0.53772(11) 0.33122(11) 0.88737(9) 0.0223(3) Uani 1 1 d . U . . .
C22S C 0.58516(11) 0.30108(11) 0.94440(9) 0.0224(3) Uani 1 1 d . U . . .
C23S C 0.59254(13) 0.21012(12) 0.93859(10) 0.0280(3) Uani 1 1 d . U . . .
H23S H 0.6246 0.1894 0.9774 0.034 Uiso 1 1 calc R U . . .
C24S C 0.55277(14) 0.14952(12) 0.87561(10) 0.0320(4) Uani 1 1 d . U . . .
H24S H 0.5583 0.0874 0.8712 0.038 Uiso 1 1 calc R U . . .
C25S C 0.50505(13) 0.17929(12) 0.81912(10) 0.0313(4) Uani 1 1 d . U . . .
H25S H 0.4773 0.1371 0.7766 0.038 Uiso 1 1 calc R U . . .
C26S C 0.49760(12) 0.27029(12) 0.82435(9) 0.0272(3) Uani 1 1 d . U . . .
H26S H 0.4655 0.2908 0.7854 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N3 Ga1 N1 156.24(5) . . ?
N3 Ga1 N2 87.48(5) . . ?
N1 Ga1 N2 87.80(5) . . ?
N3 Ga1 N4 87.92(5) . . ?
N1 Ga1 N4 87.29(5) . . ?
N2 Ga1 N4 156.76(5) . . ?
N3 Ga1 Cl 101.30(4) . . ?
N1 Ga1 Cl 102.46(4) . . ?
N2 Ga1 Cl 101.22(3) . . ?
N4 Ga1 Cl 102.03(4) . . ?
C4 N1 C1 107.88(11) . . ?
C4 N1 Ga1 125.10(9) . . ?
C1 N1 Ga1 125.21(9) . . ?
C8 N2 C5 107.94(11) . . ?
C8 N2 Ga1 125.18(9) . . ?
C5 N2 Ga1 125.01(9) . . ?
C9 N3 C12 107.67(11) . . ?
C9 N3 Ga1 124.34(9) . . ?
C12 N3 Ga1 124.68(10) . . ?
C16 N4 C13 108.07(12) . . ?
C16 N4 Ga1 125.43(9) . . ?
C13 N4 Ga1 124.82(10) . . ?
C1 N5 C16 122.07(12) . . ?
C4 N6 C5 122.14(12) . . ?
C9 N7 C8 122.21(12) . . ?
C12 N8 C13 122.60(12) . . ?
N5 C1 N1 127.94(13) . . ?
N5 C1 C2 123.09(13) . . ?
N1 C1 C2 108.97(12) . . ?
C3 C2 C17 121.08(13) . . ?
C3 C2 C1 106.98(12) . . ?
C17 C2 C1 131.94(13) . . ?
C20 C3 C2 121.64(13) . . ?
C20 C3 C4 131.44(13) . . ?
C2 C3 C4 106.92(12) . . ?
N6 C4 N1 128.22(13) . . ?
N6 C4 C3 122.51(13) . . ?
N1 C4 C3 109.25(12) . . ?
N6 C5 N2 128.01(13) . . ?
N6 C5 C6 122.63(12) . . ?
N2 C5 C6 109.33(12) . . ?
C21 C6 C7 121.54(13) . . ?
C21 C6 C5 131.49(13) . . ?
C7 C6 C5 106.97(12) . . ?
C24 C7 C6 120.72(13) . . ?
C24 C7 C8 132.83(13) . . ?
C6 C7 C8 106.44(12) . . ?
N7 C8 N2 127.30(13) . . ?
N7 C8 C7 123.36(13) . . ?
N2 C8 C7 109.32(12) . . ?
N7 C9 N3 127.90(13) . . ?
N7 C9 C10 122.72(13) . . ?
N3 C9 C10 109.37(12) . . ?
C25 C10 C11 121.71(13) . . ?
C25 C10 C9 131.48(14) . . ?
C11 C10 C9 106.80(13) . . ?
C10 C11 C28 120.99(14) . . ?
C10 C11 C12 106.94(12) . . ?
C28 C11 C12 132.07(14) . . ?
N8 C12 N3 127.61(13) . . ?
N8 C12 C11 123.14(13) . . ?
N3 C12 C11 109.20(12) . . ?
N8 C13 N4 127.71(13) . . ?
N8 C13 C14 123.21(13) . . ?
N4 C13 C14 109.07(12) . . ?
C15 C14 C29 120.98(14) . . ?
C15 C14 C13 106.90(12) . . ?
C29 C14 C13 132.11(15) . . ?
C32 C15 C14 121.30(14) . . ?
C32 C15 C16 132.01(14) . . ?
C14 C15 C16 106.69(13) . . ?
N5 C16 N4 127.81(13) . . ?
N5 C16 C15 122.90(13) . . ?
N4 C16 C15 109.26(12) . . ?
C18 C17 C2 117.48(14) . . ?
C17 C18 C19 121.24(14) . . ?
C20 C19 C18 121.36(14) . . ?
C19 C20 C3 117.16(14) . . ?
C22 C21 C6 117.53(14) . . ?
C21 C22 C23 121.04(14) . . ?
C24 C23 C22 121.50(14) . . ?
C23 C24 C7 117.66(14) . . ?
C26 C25 C10 117.46(15) . . ?
C25 C26 C27 121.10(15) . . ?
C28 C27 C26 121.49(14) . . ?
C27 C28 C11 117.24(15) . . ?
C30 C29 C14 117.36(15) . . ?
C29 C30 C31 121.81(14) . . ?
C32 C31 C30 121.07(15) . . ?
C31 C32 C15 117.47(15) . . ?
O1 K O4 138.22(3) . . ?
O1 K O3 97.34(3) . . ?
O4 K O3 59.68(3) . . ?
O1 K O6 113.66(3) . . ?
O4 K O6 102.12(3) . . ?
O3 K O6 144.24(3) . . ?
O1 K O5 96.54(3) . . ?
O4 K O5 120.54(3) . . ?
O3 K O5 100.92(3) . . ?
O6 K O5 59.77(3) . . ?
O1 K O2 59.66(3) . . ?
O4 K O2 97.44(3) . . ?
O3 K O2 116.28(3) . . ?
O6 K O2 95.35(3) . . ?
O5 K O2 137.02(3) . . ?
O1 K N11 60.33(3) . . ?
O4 K N11 120.31(3) . . ?
O3 K N11 62.03(3) . . ?
O6 K N11 117.99(3) . . ?
O5 K N11 60.17(3) . . ?
O2 K N11 118.92(3) . . ?
O1 K N12 118.16(3) . . ?
O4 K N12 60.99(3) . . ?
O3 K N12 119.03(3) . . ?
O6 K N12 61.96(3) . . ?
O5 K N12 120.19(3) . . ?
O2 K N12 59.69(3) . . ?
N11 K N12 178.44(4) . . ?
C201 N11 C207 109.65(12) . . ?
C201 N11 C213 109.90(12) . . ?
C207 N11 C213 110.04(12) . . ?
C201 N11 K 109.88(9) . . ?
C207 N11 K 107.42(9) . . ?
C213 N11 K 109.91(9) . . ?
C206 N12 C218 109.88(12) . . ?
C206 N12 C212 109.42(12) . . ?
C218 N12 C212 109.24(12) . . ?
C206 N12 K 111.42(9) . . ?
C218 N12 K 108.04(9) . . ?
C212 N12 K 108.80(9) . . ?
C203 O1 C202 110.69(12) . . ?
C203 O1 K 118.94(9) . . ?
C202 O1 K 120.52(8) . . ?
C204 O2 C205 110.24(12) . . ?
C204 O2 K 110.32(8) . . ?
C205 O2 K 116.95(9) . . ?
C208 O3 C209 109.92(11) . . ?
C208 O3 K 114.50(8) . . ?
C209 O3 K 114.67(8) . . ?
C210 O4 C211 110.28(11) . . ?
C210 O4 K 117.57(8) . . ?
C211 O4 K 118.29(8) . . ?
C215 O5 C214 110.52(12) . . ?
C215 O5 K 112.83(9) . . ?
C214 O5 K 117.90(9) . . ?
C216 O6 C217 110.21(12) . . ?
C216 O6 K 115.35(9) . . ?
C217 O6 K 112.11(8) . . ?
N11 C201 C202 114.00(12) . . ?
O1 C202 C201 109.16(12) . . ?
O1 C203 C204 109.82(13) . . ?
O2 C204 C203 110.15(13) . . ?
O2 C205 C206 109.30(12) . . ?
N12 C206 C205 113.82(13) . . ?
N11 C207 C208 114.18(13) . . ?
O3 C208 C207 110.00(12) . . ?
O3 C209 C210 110.18(12) . . ?
O4 C210 C209 109.43(12) . . ?
O4 C211 C212 109.55(13) . . ?
N12 C212 C211 114.07(13) . . ?
N11 C213 C214 113.55(12) . . ?
O5 C214 C213 109.74(12) . . ?
O5 C215 C216 109.76(13) . . ?
O6 C216 C215 109.45(13) . . ?
O6 C217 C218 109.69(13) . . ?
N12 C218 C217 113.82(13) . . ?
C304 N21 C306 104.50(14) . . ?
C304 N22 C305 126.23(14) . . ?
C304 N22 C307 105.55(14) . . ?
C305 N22 C307 128.18(14) . . ?
C302 C301 C303 121.80(15) . . ?
C302 C301 C301 119.10(17) . 2_666 ?
C303 C301 C301 119.10(17) . 2_666 ?
C313 C302 C301 120.51(15) . . ?
C313 C302 C304 122.87(14) . . ?
C301 C302 C304 116.60(14) . . ?
C312 C303 C301 119.49(15) 2_666 . ?
C312 C303 C305 118.75(14) 2_666 . ?
C301 C303 C305 121.76(15) . . ?
N21 C304 N22 113.65(15) . . ?
N21 C304 C302 127.04(15) . . ?
N22 C304 C302 119.30(14) . . ?
O31 C305 N22 120.01(15) . . ?
O31 C305 C303 125.82(15) . . ?
N22 C305 C303 114.16(14) . . ?
C308 C306 N21 128.73(15) . . ?
C308 C306 C307 119.99(16) . . ?
N21 C306 C307 111.28(15) . . ?
C311 C307 C306 122.69(16) . . ?
C311 C307 N22 132.30(16) . . ?
C306 C307 N22 105.00(15) . . ?
C309 C308 C306 118.24(16) . . ?
C308 C309 C310 121.89(16) . . ?
C309 C310 C311 121.19(16) . . ?
C307 C311 C310 116.00(15) . . ?
C313 C312 C303 121.19(15) . 2_666 ?
C312 C313 C302 120.58(15) . . ?
C2S C1S C6S 120.47(15) . . ?
C2S C1S Cl1 121.24(13) . . ?
C6S C1S Cl1 118.29(13) . . ?
C3S C2S C1S 119.81(15) . . ?
C3S C2S Cl2 118.43(13) . . ?
C1S C2S Cl2 121.76(12) . . ?
C4S C3S C2S 119.79(16) . . ?
C3S C4S C5S 120.25(15) . . ?
C6S C5S C4S 120.37(16) . . ?
C5S C6S C1S 119.31(15) . . ?
C12S C11S C16S 119.88(16) . . ?
C12S C11S Cl3 121.34(13) . . ?
C16S C11S Cl3 118.77(14) . . ?
C11S C12S C13S 120.16(16) . . ?
C11S C12S Cl4 121.05(13) . . ?
C13S C12S Cl4 118.79(14) . . ?
C14S C13S C12S 119.56(17) . . ?
C15S C14S C13S 120.09(17) . . ?
C16S C15S C14S 120.42(17) . . ?
C15S C16S C11S 119.88(18) . . ?
C26S C21S C22S 120.27(15) . . ?
C26S C21S Cl5 119.21(13) . . ?
C22S C21S Cl5 120.51(12) . . ?
C23S C22S C21S 120.08(15) . . ?
C23S C22S Cl6 119.42(13) . . ?
C21S C22S Cl6 120.47(12) . . ?
C22S C23S C24S 119.58(16) . . ?
C25S C24S C23S 120.35(17) . . ?
C24S C25S C26S 120.46(16) . . ?
C25S C26S C21S 119.25(16) . . ?
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 N3 1.9909(12) . ?
Ga1 N1 1.9910(12) . ?
Ga1 N2 1.9950(12) . ?
Ga1 N4 1.9954(12) . ?
Ga1 Cl 2.2349(4) . ?
N1 C4 1.3874(17) . ?
N1 C1 1.3898(18) . ?
N2 C8 1.3821(18) . ?
N2 C5 1.3819(18) . ?
N3 C9 1.3887(18) . ?
N3 C12 1.3917(18) . ?
N4 C16 1.3808(18) . ?
N4 C13 1.3848(18) . ?
N5 C1 1.3169(18) . ?
N5 C16 1.3368(19) . ?
N6 C4 1.3153(19) . ?
N6 C5 1.3371(18) . ?
N7 C9 1.3261(19) . ?
N7 C8 1.3412(18) . ?
N8 C12 1.3238(19) . ?
N8 C13 1.3374(19) . ?
C1 C2 1.4581(19) . ?
C2 C3 1.396(2) . ?
C2 C17 1.398(2) . ?
C3 C20 1.397(2) . ?
C3 C4 1.4546(19) . ?
C5 C6 1.4414(19) . ?
C6 C21 1.397(2) . ?
C6 C7 1.4046(19) . ?
C7 C24 1.400(2) . ?
C7 C8 1.4482(19) . ?
C9 C10 1.4566(19) . ?
C10 C25 1.392(2) . ?
C10 C11 1.399(2) . ?
C11 C28 1.400(2) . ?
C11 C12 1.456(2) . ?
C13 C14 1.444(2) . ?
C14 C15 1.404(2) . ?
C14 C29 1.403(2) . ?
C15 C32 1.404(2) . ?
C15 C16 1.4451(19) . ?
C17 C18 1.390(2) . ?
C18 C19 1.406(2) . ?
C19 C20 1.391(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.412(2) . ?
C23 C24 1.385(2) . ?
C25 C26 1.391(2) . ?
C26 C27 1.405(2) . ?
C27 C28 1.394(2) . ?
C29 C30 1.386(2) . ?
C30 C31 1.408(3) . ?
C31 C32 1.388(2) . ?
K O1 2.7934(11) . ?
K O4 2.8265(11) . ?
K O3 2.8418(11) . ?
K O6 2.8518(11) . ?
K O5 2.8889(11) . ?
K O2 2.9241(11) . ?
K N11 2.9840(13) . ?
K N12 2.9838(13) . ?
N11 C201 1.4753(19) . ?
N11 C207 1.4756(19) . ?
N11 C213 1.476(2) . ?
N12 C206 1.471(2) . ?
N12 C218 1.476(2) . ?
N12 C212 1.477(2) . ?
O1 C203 1.4233(18) . ?
O1 C202 1.4291(18) . ?
O2 C204 1.4259(18) . ?
O2 C205 1.4263(19) . ?
O3 C208 1.4291(18) . ?
O3 C209 1.4321(18) . ?
O4 C210 1.4253(18) . ?
O4 C211 1.4301(19) . ?
O5 C215 1.4243(18) . ?
O5 C214 1.4267(19) . ?
O6 C216 1.4271(19) . ?
O6 C217 1.4282(19) . ?
C201 C202 1.509(2) . ?
C203 C204 1.496(2) . ?
C205 C206 1.513(2) . ?
C207 C208 1.510(2) . ?
C209 C210 1.502(2) . ?
C211 C212 1.513(2) . ?
C213 C214 1.512(2) . ?
C215 C216 1.498(2) . ?
C217 C218 1.506(2) . ?
N21 C304 1.320(2) . ?
N21 C306 1.395(2) . ?
N22 C304 1.398(2) . ?
N22 C305 1.399(2) . ?
N22 C307 1.408(2) . ?
O31 C305 1.235(2) . ?
C301 C302 1.420(2) . ?
C301 C303 1.429(2) . ?
C301 C301 1.432(3) 2_666 ?
C302 C313 1.410(2) . ?
C302 C304 1.450(2) . ?
C303 C312 1.422(2) 2_666 ?
C303 C305 1.445(2) . ?
C306 C308 1.388(2) . ?
C306 C307 1.404(2) . ?
C307 C311 1.401(3) . ?
C308 C309 1.377(3) . ?
C309 C310 1.401(2) . ?
C310 C311 1.401(3) . ?
C312 C313 1.363(3) . ?
C312 C303 1.422(2) 2_666 ?
Cl1 C1S 1.7317(16) . ?
Cl2 C2S 1.7373(16) . ?
C1S C2S 1.390(2) . ?
C1S C6S 1.395(2) . ?
C2S C3S 1.390(2) . ?
C3S C4S 1.387(2) . ?
C4S C5S 1.390(2) . ?
C5S C6S 1.384(2) . ?
Cl3 C11S 1.7384(17) . ?
Cl4 C12S 1.7368(17) . ?
C11S C12S 1.390(2) . ?
C11S C16S 1.391(2) . ?
C12S C13S 1.395(2) . ?
C13S C14S 1.389(3) . ?
C14S C15S 1.387(3) . ?
C15S C16S 1.384(3) . ?
Cl5 C21S 1.7276(16) . ?
Cl6 C22S 1.7342(16) . ?
C21S C26S 1.393(2) . ?
C21S C22S 1.396(2) . ?
C22S C23S 1.388(2) . ?
C23S C24S 1.390(3) . ?
C24S C25S 1.387(3) . ?
C25S C26S 1.389(3) . ?
