# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Pigment-CryptandK
_database_code_depnum_ccdc_archive 'CCDC 2063293'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics, RAS
Russia
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H12 N4 O2, C18 H36 K N2 O6'
_chemical_formula_sum            'C44 H48 K N6 O8'
_chemical_formula_weight         827.98

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4441(2)
_cell_length_b                   12.0794(3)
_cell_length_c                   14.9188(3)
_cell_angle_alpha                80.240(2)
_cell_angle_beta                 82.803(2)
_cell_angle_gamma                85.084(2)
_cell_volume                     2012.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    14015
_cell_measurement_theta_min      1.8080
_cell_measurement_theta_max      27.1370
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.98488
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            19127
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8756
_reflns_number_gt                7064
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0424P)²+0.9307P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8756
_refine_ls_number_parameters     821
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.002
_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
K1 K 0.85844(3) 0.01087(3) 0.22585(2) 0.02259(9) Uani 1 1 d . U . . .
O101 O 0.80738(9) 0.07669(9) 0.03687(8) 0.0268(2) Uani 1 1 d . U . . .
O102 O 1.00081(10) 0.15891(10) 0.09934(8) 0.0323(3) Uani 1 1 d . U . . .
O103 O 0.64361(10) 0.07264(9) 0.32947(8) 0.0286(2) Uani 1 1 d . U . . .
O104 O 0.86169(12) 0.08613(11) 0.40056(9) 0.0392(3) Uani 1 1 d . U . . .
O105 O 0.80721(9) -0.21552(8) 0.24761(7) 0.0230(2) Uani 1 1 d . U . . .
O106 O 1.03708(10) -0.16536(10) 0.26790(9) 0.0350(3) Uani 1 1 d . U . . .
N101 N 0.63165(11) -0.04938(10) 0.17530(9) 0.0209(3) Uani 1 1 d . U . . .
N102 N 1.08800(14) 0.06835(15) 0.27526(11) 0.0431(4) Uani 1 1 d . U . . .
C101 C 0.63472(15) -0.02826(15) 0.07485(11) 0.0301(4) Uani 1 1 d . U . . .
H10A H 0.5534 -0.0295 0.0590 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6829 -0.0905 0.0499 0.036 Uiso 1 1 calc R U . . .
C102 C 0.68418(15) 0.08221(15) 0.02863(12) 0.0334(4) Uani 1 1 d . U . . .
H10C H 0.6712 0.0963 -0.0368 0.040 Uiso 1 1 calc R U . . .
H10D H 0.6434 0.1449 0.0578 0.040 Uiso 1 1 calc R U . . .
C103 C 0.85692(16) 0.18078(14) -0.00481(13) 0.0342(4) Uani 1 1 d . U . . .
H10E H 0.8169 0.2432 0.0251 0.041 Uiso 1 1 calc R U . . .
H10F H 0.8449 0.1968 -0.0704 0.041 Uiso 1 1 calc R U . . .
C104 C 0.98616(16) 0.17260(15) 0.00494(12) 0.0334(4) Uani 1 1 d . U . . .
H10G H 1.0256 0.1076 -0.0218 0.040 Uiso 1 1 calc R U . . .
H10H H 1.0223 0.2418 -0.0280 0.040 Uiso 1 1 calc R U . . .
C105 C 1.12030(16) 0.16843(17) 0.11359(14) 0.0400(4) Uani 1 1 d . U . . .
H10I H 1.1500 0.2383 0.0762 0.048 Uiso 1 1 calc R U . . .
H10J H 1.1703 0.1036 0.0944 0.048 Uiso 1 1 calc R U . . .
C106 C 1.12696(18) 0.17089(18) 0.21318(14) 0.0453(5) Uani 1 1 d . U . . .
H10K H 1.2095 0.1814 0.2217 0.054 Uiso 1 1 calc R U . . .
H10L H 1.0775 0.2368 0.2309 0.054 Uiso 1 1 calc R U . . .
C107 C 0.53557(14) 0.02205(13) 0.21664(12) 0.0269(3) Uani 1 1 d . U . . .
H10M H 0.4589 -0.0046 0.2080 0.032 Uiso 1 1 calc R U . . .
H10N H 0.5399 0.1002 0.1837 0.032 Uiso 1 1 calc R U . . .
C108 C 0.53917(14) 0.02250(13) 0.31747(12) 0.0281(3) Uani 1 1 d . U . . .
H10O H 0.4686 0.0658 0.3422 0.034 Uiso 1 1 calc R U . . .
H10P H 0.5391 -0.0555 0.3511 0.034 Uiso 1 1 calc R U . . .
C109 C 0.65233(17) 0.07487(15) 0.42399(11) 0.0331(4) Uani 1 1 d . U . . .
H10Q H 0.6658 -0.0027 0.4567 0.040 Uiso 1 1 calc R U . . .
H10R H 0.5780 0.1085 0.4526 0.040 Uiso 1 1 calc R U . . .
C110 C 0.75236(19) 0.14289(16) 0.43050(13) 0.0401(4) Uani 1 1 d . U . . .
H11A H 0.7431 0.2176 0.3919 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7525 0.1544 0.4946 0.048 Uiso 1 1 calc R U . . .
C111 C 0.9563(2) 0.1576(2) 0.39318(16) 0.0660(7) Uani 1 1 d . U . . .
H11C H 0.9573 0.1852 0.4519 0.079 Uiso 1 1 calc R U . . .
H11D H 0.9451 0.2235 0.3449 0.079 Uiso 1 1 calc R U . . .
C112 C 1.0710(2) 0.0936(3) 0.36992(16) 0.0698(7) Uani 1 1 d . U . . .
H11E H 1.1365 0.1378 0.3785 0.084 Uiso 1 1 calc R U . . .
H11F H 1.0751 0.0218 0.4132 0.084 Uiso 1 1 calc R U . . .
C113 C 0.61075(13) -0.16912(12) 0.20869(11) 0.0224(3) Uani 1 1 d . U . . .
H11G H 0.5498 -0.1915 0.1749 0.027 Uiso 1 1 calc R U . . .
H11H H 0.5794 -0.1778 0.2742 0.027 Uiso 1 1 calc R U . . .
C114 C 0.71992(14) -0.24792(13) 0.19795(11) 0.0246(3) Uani 1 1 d . U . . .
H11I H 0.7005 -0.3265 0.2221 0.029 Uiso 1 1 calc R U . . .
H11J H 0.7504 -0.2433 0.1324 0.029 Uiso 1 1 calc R U . . .
C115 C 0.89981(14) -0.30198(13) 0.26189(12) 0.0274(3) Uani 1 1 d . U . . .
H11K H 0.9416 -0.3163 0.2023 0.033 Uiso 1 1 calc R U . . .
H11L H 0.8665 -0.3727 0.2944 0.033 Uiso 1 1 calc R U . . .
C116 C 0.98388(14) -0.26370(14) 0.31783(12) 0.0296(4) Uani 1 1 d . U . . .
H11M H 0.9410 -0.2465 0.3763 0.035 Uiso 1 1 calc R U . . .
H11N H 1.0458 -0.3244 0.3321 0.035 Uiso 1 1 calc R U . . .
C117 C 1.13252(19) -0.1393(2) 0.3124(2) 0.0663(8) Uani 1 1 d . U . . .
H11O H 1.1978 -0.1982 0.3086 0.080 Uiso 1 1 calc R U . . .
H11P H 1.1057 -0.1372 0.3779 0.080 Uiso 1 1 calc R U . . .
C118 C 1.17565(17) -0.0261(2) 0.26671(19) 0.0597(6) Uani 1 1 d . U . . .
H11Q H 1.2467 -0.0124 0.2939 0.072 Uiso 1 1 calc R U . . .
H11R H 1.1993 -0.0287 0.2009 0.072 Uiso 1 1 calc R U . . .
O201 O 0.53752(12) 0.38188(10) -0.20578(8) 0.0281(3) Uani 0.9109(14) 1 d D U P
A 1
O202 O 0.72124(14) 0.44753(12) 0.31654(10) 0.0364(3) Uani 0.9109(14) 1 d D U P
A 1
N201 N 0.70845(14) 0.45295(14) -0.18111(10) 0.0246(3) Uani 0.9109(14) 1 d D U P
A 1
N202 N 0.88083(14) 0.53042(13) -0.17364(13) 0.0322(4) Uani 0.9109(14) 1 d D U P
A 1
N203 N 0.55469(17) 0.36893(17) 0.29307(10) 0.0223(3) Uani 0.9109(14) 1 d D U P
A 1
N204 N 0.39025(13) 0.27830(13) 0.28699(10) 0.0212(3) Uani 0.9109(14) 1 d D U P
A 1
C201 C 0.57144(14) 0.38610(18) -0.05087(12) 0.0186(3) Uani 0.9109(14) 1 d D U P
A 1
C202 C 0.46630(15) 0.33421(19) -0.01186(12) 0.0188(3) Uani 0.9109(14) 1 d D U P
A 1
H202 H 0.4156 0.3124 -0.0507 0.023 Uiso 0.9109(14) 1 calc R U P A 1
C203 C 0.43653(17) 0.3149(2) 0.08186(12) 0.0182(3) Uani 0.9109(14) 1 d D U P A
1
H203 H 0.3662 0.2792 0.1068 0.022 Uiso 0.9109(14) 1 calc R U P A 1
C204 C 0.5095(2) 0.3478(3) 0.14074(12) 0.0183(3) Uani 0.9109(14) 1 d D U P A 1
C205 C 0.6167(2) 0.3997(3) 0.10461(11) 0.0189(3) Uani 0.9109(14) 1 d D U P A 1
C206 C 0.69298(17) 0.4328(2) 0.16256(13) 0.0221(4) Uani 0.9109(14) 1 d D U P A
1
C207 C 0.80068(18) 0.4797(2) 0.12421(15) 0.0258(4) Uani 0.9109(14) 1 d D U P A
1
H207 H 0.8534 0.4975 0.1632 0.031 Uiso 0.9109(14) 1 calc R U P A 1
C208 C 0.82980(16) 0.4997(2) 0.03063(14) 0.0262(4) Uani 0.9109(14) 1 d D U P A
1
H208 H 0.9016 0.5328 0.0057 0.031 Uiso 0.9109(14) 1 calc R U P A 1
C209 C 0.75424(15) 0.47149(18) -0.02837(13) 0.0223(4) Uani 0.9109(14) 1 d D U P
A 1
C210 C 0.64733(16) 0.4192(2) 0.00738(11) 0.0184(4) Uani 0.9109(14) 1 d D U P A
1
C211 C 0.78464(17) 0.48689(16) -0.12608(14) 0.0252(4) Uani 0.9109(14) 1 d D U P
A 1
C212 C 0.59876(16) 0.40489(15) -0.15015(12) 0.0220(4) Uani 0.9109(14) 1 d D U P
A 1
C213 C 0.48121(16) 0.32941(17) 0.23830(12) 0.0192(3) Uani 0.9109(14) 1 d D U P
A 1
C214 C 0.66193(18) 0.42030(17) 0.26144(13) 0.0256(4) Uani 0.9109(14) 1 d D U P
A 1
C215 C 0.86663(17) 0.52689(15) -0.26406(14) 0.0344(4) Uani 0.9109(14) 1 d D U P
A 1
C216 C 0.94124(19) 0.56546(16) -0.34405(16) 0.0440(5) Uani 0.9109(14) 1 d D U P
A 1
H216 H 1.0132 0.5977 -0.3408 0.053 Uiso 0.9109(14) 1 calc R U P A 1
C217 C 0.9058(2) 0.5546(2) -0.42726(17) 0.0499(6) Uani 0.9109(14) 1 d D U P A 1
H217 H 0.9532 0.5828 -0.4820 0.060 Uiso 0.9109(14) 1 calc R U P A 1
C218 C 0.8026(3) 0.5038(2) -0.43369(17) 0.0475(6) Uani 0.9109(14) 1 d D U P A 1
H218 H 0.7833 0.4958 -0.4923 0.057 Uiso 0.9109(14) 1 calc R U P A 1
C219 C 0.7271(2) 0.46427(16) -0.35565(14) 0.0371(5) Uani 0.9109(14) 1 d D U P A
1
H219 H 0.6567 0.4299 -0.3594 0.045 Uiso 0.9109(14) 1 calc R U P A 1
C220 C 0.7614(2) 0.4784(2) -0.27199(13) 0.0301(4) Uani 0.9109(14) 1 d D U P A 1
C221 C 0.40323(15) 0.28530(13) 0.37778(12) 0.0234(3) Uani 0.9109(14) 1 d D U P
A 1
C222 C 0.33105(17) 0.24550(15) 0.45794(12) 0.0279(4) Uani 0.9109(14) 1 d D U P
A 1
H222 H 0.2638 0.2055 0.4557 0.034 Uiso 0.9109(14) 1 calc R U P A 1
C223 C 0.3608(2) 0.2663(2) 0.54067(14) 0.0323(4) Uani 0.9109(14) 1 d D U P A 1
H223 H 0.3127 0.2404 0.5956 0.039 Uiso 0.9109(14) 1 calc R U P A 1
C224 C 0.4597(2) 0.3245(2) 0.54519(14) 0.0355(5) Uani 0.9109(14) 1 d D U P A 1
H224 H 0.4768 0.3377 0.6030 0.043 Uiso 0.9109(14) 1 calc R U P A 1
C225 C 0.53384(19) 0.36368(15) 0.46688(13) 0.0323(4) Uani 0.9109(14) 1 d D U P
A 1
H225 H 0.6013 0.4031 0.4698 0.039 Uiso 0.9109(14) 1 calc R U P A 1
C226 C 0.5040(3) 0.3421(4) 0.38410(12) 0.0250(5) Uani 0.9109(14) 1 d D U P A 1
O301 O 0.9115(8) 0.5538(12) -0.1369(5) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
O302 O 0.3640(8) 0.2675(11) 0.2477(5) 0.024(3) Uani 0.0891(14) 1 d D U P A 2
N301 N 0.7523(10) 0.4749(12) -0.1741(3) 0.023(3) Uani 0.0891(14) 1 d D U P A 2
N302 N 0.6185(9) 0.3796(10) -0.2263(4) 0.022(2) Uani 0.0891(14) 1 d D U P A 2
N303 N 0.5226(11) 0.3470(17) 0.2845(3) 0.019(3) Uani 0.0891(14) 1 d D U P A 2
N304 N 0.6770(9) 0.4129(14) 0.3374(4) 0.029(3) Uani 0.0891(14) 1 d D U P A 2
C301 C 0.7766(10) 0.4652(18) -0.0149(4) 0.0220(13) Uani 0.0891(14) 1 d D U P A
2
C302 C 0.8373(11) 0.491(2) 0.0554(4) 0.0239(14) Uani 0.0891(14) 1 d D U P A 2
H302 H 0.9153 0.5150 0.0411 0.029 Uiso 0.0891(14) 1 calc R U P A 2
C303 C 0.7839(16) 0.482(3) 0.1444(5) 0.0251(14) Uani 0.0891(14) 1 d D U P A 2
H303 H 0.8209 0.5092 0.1891 0.030 Uiso 0.0891(14) 1 calc R U P A 2
C304 C 0.6750(14) 0.432(2) 0.1694(4) 0.0211(13) Uani 0.0891(14) 1 d D U P A 2
C305 C 0.6137(17) 0.399(3) 0.1018(4) 0.0185(12) Uani 0.0891(14) 1 d D U P A 2
C306 C 0.506(2) 0.344(4) 0.1255(4) 0.0182(13) Uani 0.0891(14) 1 d D U P A 2
C307 C 0.4469(15) 0.314(3) 0.0560(5) 0.0177(13) Uani 0.0891(14) 1 d D U P A 2
H307 H 0.3751 0.2779 0.0719 0.021 Uiso 0.0891(14) 1 calc R U P A 2
C308 C 0.4926(13) 0.338(2) -0.0347(4) 0.0187(14) Uani 0.0891(14) 1 d D U P A 2
H308 H 0.4491 0.3229 -0.0810 0.022 Uiso 0.0891(14) 1 calc R U P A 2
C309 C 0.6030(11) 0.3844(18) -0.0593(4) 0.0179(13) Uani 0.0891(14) 1 d D U P A
2
C310 C 0.6668(12) 0.414(2) 0.0087(4) 0.0176(13) Uani 0.0891(14) 1 d D U P A 2
C311 C 0.6517(9) 0.4131(12) -0.1534(4) 0.014(3) Uani 0.0891(14) 1 d D U P A 2
C312 C 0.8190(11) 0.5073(15) -0.1099(4) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
C313 C 0.6296(13) 0.400(2) 0.2635(4) 0.0226(14) Uani 0.0891(14) 1 d D U P A 2
C314 C 0.4557(13) 0.315(2) 0.2206(4) 0.0181(13) Uani 0.0891(14) 1 d D U P A 2
C315 C 0.6981(10) 0.4243(12) -0.2985(4) 0.026(3) Uani 0.0891(14) 1 d D U P A 2
C316 C 0.7032(12) 0.4165(14) -0.3923(4) 0.036(3) Uani 0.0891(14) 1 d D U P A 2
H316 H 0.6500 0.3733 -0.4136 0.043 Uiso 0.0891(14) 1 calc R U P A 2
C317 C 0.788(2) 0.474(2) -0.4520(5) 0.046(4) Uani 0.0891(14) 1 d D U P A 2
H317 H 0.7931 0.4697 -0.5154 0.055 Uiso 0.0891(14) 1 calc R U P A 2
C318 C 0.868(2) 0.538(2) -0.4223(5) 0.0450(18) Uani 0.0891(14) 1 d D U P A 2
H318 H 0.9209 0.5803 -0.4662 0.054 Uiso 0.0891(14) 1 calc R U P A 2
C319 C 0.8705(11) 0.5403(14) -0.3291(5) 0.037(3) Uani 0.0891(14) 1 d D U P A 2
H319 H 0.9311 0.5741 -0.3074 0.045 Uiso 0.0891(14) 1 calc R U P A 2
C320 C 0.7784(16) 0.490(2) -0.2701(4) 0.0271(14) Uani 0.0891(14) 1 d D U P A 2
C321 C 0.5959(9) 0.3705(13) 0.4107(4) 0.027(3) Uani 0.0891(14) 1 d D U P A 2
C322 C 0.5990(11) 0.3682(17) 0.5047(4) 0.037(3) Uani 0.0891(14) 1 d D U P A 2
H322 H 0.6645 0.3936 0.5269 0.044 Uiso 0.0891(14) 1 calc R U P A 2
C323 C 0.5033(14) 0.328(2) 0.5642(4) 0.036(4) Uani 0.0891(14) 1 d D U P A 2
H323 H 0.5016 0.3296 0.6278 0.043 Uiso 0.0891(14) 1 calc R U P A 2
C324 C 0.4094(13) 0.284(2) 0.5330(4) 0.029(4) Uani 0.0891(14) 1 d D U P A 2
H324 H 0.3483 0.2524 0.5762 0.035 Uiso 0.0891(14) 1 calc R U P A 2
C325 C 0.4033(9) 0.2866(14) 0.4400(4) 0.030(3) Uani 0.0891(14) 1 d D U P A 2
H325 H 0.3381 0.2597 0.4184 0.035 Uiso 0.0891(14) 1 calc R U P A 2
C326 C 0.498(2) 0.331(4) 0.3803(4) 0.0232(15) Uani 0.0891(14) 1 d D U 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
K1 O105 2.8024(11) . ?
K1 O102 2.8282(12) . ?
K1 O103 2.8488(12) . ?
K1 O106 2.8683(12) . ?
K1 O104 2.9077(13) . ?
K1 O101 2.9146(12) . ?
K1 N101 2.9724(13) . ?
K1 N102 2.9830(15) . ?
O101 C102 1.426(2) . ?
O101 C103 1.4345(19) . ?
O102 C104 1.419(2) . ?
O102 C105 1.427(2) . ?
O103 C108 1.429(2) . ?
O103 C109 1.431(2) . ?
O104 C111 1.424(2) . ?
O104 C110 1.432(2) . ?
O105 C115 1.4319(17) . ?
O105 C114 1.4320(18) . ?
O106 C117 1.430(2) . ?
O106 C116 1.431(2) . ?
N101 C101 1.473(2) . ?
N101 C107 1.4771(19) . ?
N101 C113 1.4773(19) . ?
N102 C118 1.464(3) . ?
N102 C112 1.481(3) . ?
N102 C106 1.481(2) . ?
C101 C102 1.515(2) . ?
C103 C104 1.497(3) . ?
C105 C106 1.503(3) . ?
C107 C108 1.511(2) . ?
C109 C110 1.487(3) . ?
C111 C112 1.498(4) . ?
C113 C114 1.513(2) . ?
C115 C116 1.498(2) . ?
C117 C118 1.515(3) . ?
O201 C212 1.231(2) . ?
O202 C214 1.231(2) . ?
N201 C211 1.399(3) . ?
N201 C220 1.409(2) . ?
N201 C212 1.420(2) . ?
N202 C211 1.330(2) . ?
N202 C215 1.387(3) . ?
N203 C226 1.404(2) . ?
N203 C213 1.406(2) . ?
N203 C214 1.414(2) . ?
N204 C213 1.327(2) . ?
N204 C221 1.398(2) . ?
C201 C202 1.418(2) . ?
C201 C210 1.427(2) . ?
C201 C212 1.458(2) . ?
C202 C203 1.382(2) . ?
C203 C204 1.409(2) . ?
C204 C205 1.428(2) . ?
C204 C213 1.434(2) . ?
C205 C206 1.427(2) . ?
C205 C210 1.433(2) . ?
C206 C207 1.414(2) . ?
C206 C214 1.459(3) . ?
C207 C208 1.379(3) . ?
C208 C209 1.408(3) . ?
C209 C210 1.427(2) . ?
C209 C211 1.440(3) . ?
C215 C220 1.409(3) . ?
C215 C216 1.412(3) . ?
C216 C217 1.383(4) . ?
C217 C218 1.398(4) . ?
C218 C219 1.400(3) . ?
C219 C220 1.396(3) . ?
C221 C222 1.403(2) . ?
C221 C226 1.412(3) . ?
C222 C223 1.388(3) . ?
C223 C224 1.397(3) . ?
C224 C225 1.393(3) . ?
C225 C226 1.393(3) . ?
O301 C312 1.231(3) . ?
O302 C314 1.231(3) . ?
N301 C311 1.399(3) . ?
N301 C320 1.410(3) . ?
N301 C312 1.420(3) . ?
N302 C311 1.330(3) . ?
N302 C315 1.387(3) . ?
N303 C326 1.404(3) . ?
N303 C313 1.405(3) . ?
N303 C314 1.414(3) . ?
N304 C313 1.327(3) . ?
N304 C321 1.398(3) . ?
C301 C302 1.418(3) . ?
C301 C310 1.427(3) . ?
C301 C312 1.459(3) . ?
C302 C303 1.381(3) . ?
C303 C304 1.410(3) . ?
C304 C305 1.428(3) . ?
C304 C313 1.435(3) . ?
C305 C306 1.427(3) . ?
C305 C310 1.433(3) . ?
C306 C307 1.414(3) . ?
C306 C314 1.458(3) . ?
C307 C308 1.379(3) . ?
C308 C309 1.407(3) . ?
C309 C310 1.427(3) . ?
C309 C311 1.440(3) . ?
C315 C320 1.410(4) . ?
C315 C316 1.412(3) . ?
C316 C317 1.383(4) . ?
C317 C318 1.398(4) . ?
C318 C319 1.401(3) . ?
C319 C320 1.397(4) . ?
C321 C322 1.404(3) . ?
C321 C326 1.412(3) . ?
C322 C323 1.389(3) . ?
C323 C324 1.397(4) . ?
C324 C325 1.394(3) . ?
C325 C326 1.393(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
O105 K1 O102 136.52(4) . . ?
O105 K1 O103 93.22(3) . . ?
O102 K1 O103 125.99(4) . . ?
O105 K1 O106 59.47(3) . . ?
O102 K1 O106 97.99(4) . . ?
O103 K1 O106 130.82(4) . . ?
O105 K1 O104 112.09(4) . . ?
O102 K1 O104 104.63(4) . . ?
O103 K1 O104 59.54(4) . . ?
O106 K1 O104 91.68(4) . . ?
O105 K1 O101 97.85(3) . . ?
O102 K1 O101 58.84(3) . . ?
O103 K1 O101 103.42(3) . . ?
O106 K1 O101 119.18(4) . . ?
O104 K1 O101 145.42(4) . . ?
O105 K1 N101 59.95(3) . . ?
O102 K1 N101 119.52(4) . . ?
O103 K1 N101 61.02(3) . . ?
O106 K1 N101 118.64(4) . . ?
O104 K1 N101 119.21(4) . . ?
O101 K1 N101 61.44(3) . . ?
O105 K1 N102 119.38(4) . . ?
O102 K1 N102 60.45(4) . . ?
O103 K1 N102 119.79(4) . . ?
O106 K1 N102 60.60(4) . . ?
O104 K1 N102 61.50(4) . . ?
O101 K1 N102 118.37(4) . . ?
N101 K1 N102 179.10(5) . . ?
C102 O101 C103 110.61(12) . . ?
C102 O101 K1 112.39(9) . . ?
C103 O101 K1 111.88(10) . . ?
C104 O102 C105 112.01(13) . . ?
C104 O102 K1 119.07(9) . . ?
C105 O102 K1 119.80(10) . . ?
C108 O103 C109 111.67(13) . . ?
C108 O103 K1 117.87(9) . . ?
C109 O103 K1 115.04(9) . . ?
C111 O104 C110 110.40(17) . . ?
C111 O104 K1 108.92(11) . . ?
C110 O104 K1 112.76(10) . . ?
C115 O105 C114 111.81(11) . . ?
C115 O105 K1 119.55(9) . . ?
C114 O105 K1 119.97(8) . . ?
C117 O106 C116 110.45(14) . . ?
C117 O106 K1 117.36(13) . . ?
C116 O106 K1 109.98(8) . . ?
C101 N101 C107 110.09(12) . . ?
C101 N101 C113 108.69(12) . . ?
C107 N101 C113 109.40(12) . . ?
C101 N101 K1 109.07(9) . . ?
C107 N101 K1 107.96(9) . . ?
C113 N101 K1 111.63(8) . . ?
C118 N102 C112 111.0(2) . . ?
C118 N102 C106 110.39(16) . . ?
C112 N102 C106 107.97(18) . . ?
C118 N102 K1 109.33(12) . . ?
C112 N102 K1 109.16(11) . . ?
C106 N102 K1 108.97(11) . . ?
N101 C101 C102 114.67(14) . . ?
O101 C102 C101 109.04(13) . . ?
O101 C103 C104 109.44(13) . . ?
O102 C104 C103 108.75(14) . . ?
O102 C105 C106 109.46(15) . . ?
N102 C106 C105 114.27(16) . . ?
N101 C107 C108 113.96(12) . . ?
O103 C108 C107 109.07(13) . . ?
O103 C109 C110 108.73(14) . . ?
O104 C110 C109 109.87(15) . . ?
O104 C111 C112 109.6(2) . . ?
N102 C112 C111 113.84(19) . . ?
N101 C113 C114 113.87(12) . . ?
O105 C114 C113 108.37(12) . . ?
O105 C115 C116 108.36(13) . . ?
O106 C116 C115 109.60(13) . . ?
O106 C117 C118 109.51(17) . . ?
N102 C118 C117 113.93(18) . . ?
C211 N201 C220 106.24(16) . . ?
C211 N201 C212 126.04(15) . . ?
C220 N201 C212 127.70(17) . . ?
C211 N202 C215 104.37(18) . . ?
C226 N203 C213 106.75(15) . . ?
C226 N203 C214 127.43(16) . . ?
C213 N203 C214 125.74(14) . . ?
C213 N204 C221 104.58(15) . . ?
C202 C201 C210 119.57(15) . . ?
C202 C201 C212 118.78(16) . . ?
C210 C201 C212 121.65(15) . . ?
C203 C202 C201 120.86(15) . . ?
C202 C203 C204 120.60(15) . . ?
C203 C204 C205 120.54(15) . . ?
C203 C204 C213 122.09(15) . . ?
C205 C204 C213 117.37(15) . . ?
C206 C205 C204 121.80(15) . . ?
C206 C205 C210 119.58(15) . . ?
C204 C205 C210 118.62(16) . . ?
C207 C206 C205 119.94(16) . . ?
C207 C206 C214 118.73(16) . . ?
C205 C206 C214 121.33(15) . . ?
C208 C207 C206 120.55(17) . . ?
C207 C208 C209 120.67(16) . . ?
C208 C209 C210 120.74(16) . . ?
C208 C209 C211 121.91(16) . . ?
C210 C209 C211 117.22(17) . . ?
C209 C210 C201 121.79(15) . . ?
C209 C210 C205 118.40(16) . . ?
C201 C210 C205 119.80(15) . . ?
N202 C211 N201 113.12(17) . . ?
N202 C211 C209 127.4(2) . . ?
N201 C211 C209 119.43(15) . . ?
O201 C212 N201 119.96(16) . . ?
O201 C212 C201 126.28(16) . . ?
N201 C212 C201 113.76(16) . . ?
N204 C213 N203 112.72(15) . . ?
N204 C213 C204 127.93(16) . . ?
N203 C213 C204 119.35(14) . . ?
O202 C214 N203 119.85(17) . . ?
O202 C214 C206 125.92(17) . . ?
N203 C214 C206 114.21(15) . . ?
N202 C215 C220 112.04(16) . . ?
N202 C215 C216 128.7(2) . . ?
C220 C215 C216 119.3(2) . . ?
C217 C216 C215 117.6(2) . . ?
C216 C217 C218 122.3(2) . . ?
C217 C218 C219 121.4(3) . . ?
C220 C219 C218 116.1(2) . . ?
C219 C220 N201 132.5(2) . . ?
C219 C220 C215 123.28(18) . . ?
N201 C220 C215 104.21(18) . . ?
N204 C221 C222 128.93(17) . . ?
N204 C221 C226 111.71(15) . . ?
C222 C221 C226 119.35(17) . . ?
C223 C222 C221 118.03(18) . . ?
C222 C223 C224 121.67(19) . . ?
C225 C224 C223 121.6(2) . . ?
C226 C225 C224 116.58(19) . . ?
C225 C226 N203 132.96(19) . . ?
C225 C226 C221 122.79(17) . . ?
N203 C226 C221 104.22(16) . . ?
C311 N301 C320 106.2(2) . . ?
C311 N301 C312 126.2(2) . . ?
C320 N301 C312 127.4(3) . . ?
C311 N302 C315 104.4(2) . . ?
C326 N303 C313 106.7(2) . . ?
C326 N303 C314 127.5(2) . . ?
C313 N303 C314 125.8(2) . . ?
C313 N304 C321 104.5(2) . . ?
C302 C301 C310 119.4(2) . . ?
C302 C301 C312 118.6(3) . . ?
C310 C301 C312 121.3(3) . . ?
C303 C302 C301 120.6(3) . . ?
C302 C303 C304 120.5(3) . . ?
C303 C304 C305 120.5(2) . . ?
C303 C304 C313 121.7(3) . . ?
C305 C304 C313 117.2(3) . . ?
C306 C305 C304 121.8(2) . . ?
C306 C305 C310 119.5(3) . . ?
C304 C305 C310 118.6(3) . . ?
C307 C306 C305 119.8(2) . . ?
C307 C306 C314 118.8(3) . . ?
C305 C306 C314 121.3(2) . . ?
C308 C307 C306 120.6(3) . . ?
C307 C308 C309 120.7(3) . . ?
C308 C309 C310 120.6(2) . . ?
C308 C309 C311 122.1(3) . . ?
C310 C309 C311 117.1(2) . . ?
C309 C310 C301 121.7(2) . . ?
C309 C310 C305 118.4(3) . . ?
C301 C310 C305 119.7(3) . . ?
N302 C311 N301 113.0(2) . . ?
N302 C311 C309 127.5(3) . . ?
N301 C311 C309 119.2(2) . . ?
O301 C312 N301 119.8(3) . . ?
O301 C312 C301 126.1(3) . . ?
N301 C312 C301 113.5(3) . . ?
N304 C313 N303 112.8(2) . . ?
N304 C313 C304 127.8(2) . . ?
N303 C313 C304 119.4(2) . . ?
O302 C314 N303 119.8(3) . . ?
O302 C314 C306 126.0(3) . . ?
N303 C314 C306 114.2(2) . . ?
N302 C315 C320 112.0(2) . . ?
N302 C315 C316 128.7(3) . . ?
C320 C315 C316 119.2(3) . . ?
C317 C316 C315 117.6(3) . . ?
C316 C317 C318 122.3(3) . . ?
C317 C318 C319 121.3(4) . . ?
C320 C319 C318 115.7(3) . . ?
C319 C320 N301 132.2(4) . . ?
C319 C320 C315 123.1(3) . . ?
N301 C320 C315 104.0(2) . . ?
N304 C321 C322 128.8(3) . . ?
N304 C321 C326 111.7(2) . . ?
C322 C321 C326 119.4(2) . . ?
C323 C322 C321 117.9(3) . . ?
C322 C323 C324 121.7(3) . . ?
C325 C324 C323 121.6(3) . . ?
C326 C325 C324 116.5(3) . . ?
C325 C326 N303 133.0(3) . . ?
C325 C326 C321 122.8(2) . . ?
N303 C326 C321 104.2(2) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Pigment-2PPN-2DCB
_database_code_depnum_ccdc_archive 'CCDC 2063294'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics, RAS
Russia
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H30 N P2), C26 H12 N4 O2, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C55 H40 Cl2 N3 O P2'
_chemical_formula_weight         891.74

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6004(4)
_cell_length_b                   14.3107(5)
_cell_length_c                   15.3727(5)
_cell_angle_alpha                117.003(3)
_cell_angle_beta                 96.466(2)
_cell_angle_gamma                101.062(3)
_cell_volume                     2172.56(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17218
_cell_measurement_theta_min      2.5200
_cell_measurement_theta_max      27.0940

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_T_min  0.95163
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            35168
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9497
_reflns_number_gt                8275
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0485P)²+1.7672P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9497
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
O11 O 0.38599(12) 0.19642(10) 0.23014(9) 0.0265(3) Uani 1 1 d . . . . .
N11 N 0.26026(13) 0.28834(11) 0.31896(11) 0.0220(3) Uani 1 1 d . . . . .
N12 N 0.11667(14) 0.36007(12) 0.39493(12) 0.0256(3) Uani 1 1 d . . . . .
C101 C 0.44948(15) 0.45653(13) 0.46290(12) 0.0182(3) Uani 1 1 d . . . . .
C102 C 0.33144(15) 0.46092(13) 0.47471(12) 0.0202(3) Uani 1 1 d . . . . .
C103 C 0.47201(16) 0.36819(13) 0.37904(12) 0.0196(3) Uani 1 1 d . . . . .
C104 C 0.23470(16) 0.37381(14) 0.39965(13) 0.0222(3) Uani 1 1 d . . . . .
C105 C 0.37585(16) 0.27881(14) 0.30454(13) 0.0219(3) Uani 1 1 d . . . . .
C106 C 0.06213(17) 0.26227(15) 0.30871(14) 0.0257(4) Uani 1 1 d . . . . .
C107 C 0.14783(16) 0.21516(14) 0.25949(13) 0.0227(4) Uani 1 1 d . . . . .
C108 C -0.06006(18) 0.20814(16) 0.27064(15) 0.0314(4) Uani 1 1 d . . . . .
H108 H -0.1192 0.2386 0.3031 0.038 Uiso 1 1 calc R U . . .
C109 C -0.09243(18) 0.10839(16) 0.18391(15) 0.0311(4) Uani 1 1 d . . . . .
H109 H -0.1755 0.0701 0.1568 0.037 Uiso 1 1 calc R U . . .
C110 C -0.00770(18) 0.06182(15) 0.13470(14) 0.0287(4) Uani 1 1 d . . . . .
H110 H -0.0342 -0.0065 0.0748 0.034 Uiso 1 1 calc R U . . .
C111 C 0.11546(17) 0.11408(15) 0.17214(14) 0.0264(4) Uani 1 1 d . . . . .
H111 H 0.1742 0.0826 0.1400 0.032 Uiso 1 1 calc R U . . .
C112 C 0.40604(17) 0.63030(14) 0.63033(13) 0.0232(4) Uani 1 1 d . . . . .
H112 H 0.3916 0.6880 0.6871 0.028 Uiso 1 1 calc R U . . .
C113 C 0.31140(16) 0.54896(14) 0.56052(13) 0.0227(4) Uani 1 1 d . . . . .
H113 H 0.2315 0.5501 0.5683 0.027 Uiso 1 1 calc R U . . .
P21 P 0.72537(4) 0.82605(3) 0.25352(3) 0.01538(10) Uani 1 1 d . . . . .
P22 P 0.98040(4) 0.80667(3) 0.26440(3) 0.01556(10) Uani 1 1 d . . . . .
N21 N 0.85964(12) 0.83254(11) 0.29323(10) 0.0197(3) Uani 1 1 d . . . . .
C201 C 0.62290(14) 0.74949(13) 0.29306(12) 0.0173(3) Uani 1 1 d . . . . .
C202 C 0.64670(15) 0.65896(13) 0.29609(12) 0.0205(3) Uani 1 1 d . . . . .
H202 H 0.7172 0.6384 0.2780 0.025 Uiso 1 1 calc R U . . .
C203 C 0.56777(16) 0.59875(14) 0.32546(13) 0.0242(4) Uani 1 1 d . . . . .
H203 H 0.5844 0.5373 0.3276 0.029 Uiso 1 1 calc R U . . .
C204 C 0.46462(16) 0.62853(15) 0.35162(14) 0.0265(4) Uani 1 1 d . . . . .
H204 H 0.4107 0.5875 0.3719 0.032 Uiso 1 1 calc R U . . .
C205 C 0.44008(17) 0.71815(16) 0.34816(15) 0.0278(4) Uani 1 1 d . . . . .
H205 H 0.3690 0.7380 0.3657 0.033 Uiso 1 1 calc R U . . .
C206 C 0.51891(16) 0.77881(15) 0.31925(14) 0.0237(4) Uani 1 1 d . . . . .
H206 H 0.5020 0.8403 0.3173 0.028 Uiso 1 1 calc R U . . .
C207 C 0.70435(14) 0.96052(13) 0.30954(12) 0.0170(3) Uani 1 1 d . . . . .
C208 C 0.62613(15) 0.99151(14) 0.25838(13) 0.0206(3) Uani 1 1 d . . . . .
H208 H 0.5862 0.9426 0.1902 0.025 Uiso 1 1 calc R U . . .
C209 C 0.60662(16) 1.09436(14) 0.30735(14) 0.0236(4) Uani 1 1 d . . . . .
H209 H 0.5532 1.1155 0.2728 0.028 Uiso 1 1 calc R U . . .
C210 C 0.66548(16) 1.16548(14) 0.40654(14) 0.0242(4) Uani 1 1 d . . . . .
H210 H 0.6525 1.2357 0.4399 0.029 Uiso 1 1 calc R U . . .
C211 C 0.74326(16) 1.13501(14) 0.45756(13) 0.0234(4) Uani 1 1 d . . . . .
H211 H 0.7834 1.1844 0.5256 0.028 Uiso 1 1 calc R U . . .
C212 C 0.76268(15) 1.03279(14) 0.40972(13) 0.0205(3) Uani 1 1 d . . . . .
H212 H 0.8156 1.0119 0.4450 0.025 Uiso 1 1 calc R U . . .
C213 C 0.67591(15) 0.76565(13) 0.11996(12) 0.0186(3) Uani 1 1 d . . . . .
C214 C 0.58412(16) 0.66892(14) 0.06399(13) 0.0247(4) Uani 1 1 d . . . . .
H214 H 0.5464 0.6324 0.0961 0.030 Uiso 1 1 calc R U . . .
C215 C 0.54800(18) 0.62602(16) -0.03911(14) 0.0316(4) Uani 1 1 d . . . . .
H215 H 0.4861 0.5595 -0.0776 0.038 Uiso 1 1 calc R U . . .
C216 C 0.60150(18) 0.67947(16) -0.08612(14) 0.0319(4) Uani 1 1 d . . . . .
H216 H 0.5752 0.6503 -0.1564 0.038 Uiso 1 1 calc R U . . .
C217 C 0.69335(18) 0.77545(16) -0.03078(14) 0.0296(4) Uani 1 1 d . . . . .
H217 H 0.7304 0.8118 -0.0632 0.036 Uiso 1 1 calc R U . . .
C218 C 0.73107(16) 0.81835(14) 0.07165(13) 0.0236(4) Uani 1 1 d . . . . .
H218 H 0.7946 0.8838 0.1094 0.028 Uiso 1 1 calc R U . . .
C219 C 1.01463(15) 0.71182(13) 0.30260(12) 0.0181(3) Uani 1 1 d . . . . .
C220 C 1.22314(15) 0.92367(14) 0.33927(13) 0.0222(3) Uani 1 1 d . . . . .
H220 H 1.2394 0.8546 0.3127 0.027 Uiso 1 1 calc R U . . .
C221 C 1.09389(16) 0.65028(14) 0.26216(13) 0.0219(3) Uani 1 1 d . . . . .
H221 H 1.1281 0.6549 0.2104 0.026 Uiso 1 1 calc R U . . .
C222 C 1.12244(17) 0.58216(14) 0.29807(14) 0.0261(4) Uani 1 1 d . . . . .
H222 H 1.1774 0.5411 0.2715 0.031 Uiso 1 1 calc R U . . .
C223 C 1.07124(17) 0.57374(14) 0.37232(14) 0.0278(4) Uani 1 1 d . . . . .
H223 H 1.0903 0.5262 0.3957 0.033 Uiso 1 1 calc R U . . .
C224 C 0.99236(17) 0.63437(15) 0.41248(14) 0.0272(4) Uani 1 1 d . . . . .
H224 H 0.9573 0.6285 0.4634 0.033 Uiso 1 1 calc R U . . .
C225 C 0.96456(15) 0.70377(14) 0.37832(13) 0.0220(3) Uani 1 1 d . . . . .
H225 H 0.9112 0.7460 0.4065 0.026 Uiso 1 1 calc R U . . .
C226 C 0.97937(15) 0.75097(13) 0.13345(12) 0.0192(3) Uani 1 1 d . . . . .
C227 C 1.03704(15) 0.81685(14) 0.09792(13) 0.0205(3) Uani 1 1 d . . . . .
H227 H 1.0834 0.8896 0.1438 0.025 Uiso 1 1 calc R U . . .
C228 C 1.02687(16) 0.77634(15) -0.00445(13) 0.0250(4) Uani 1 1 d . . . . .
H228 H 1.0661 0.8214 -0.0285 0.030 Uiso 1 1 calc R U . . .
C229 C 0.96027(19) 0.67128(16) -0.07078(14) 0.0320(4) Uani 1 1 d . . . . .
H229 H 0.9534 0.6438 -0.1408 0.038 Uiso 1 1 calc R U . . .
C230 C 0.9027(2) 0.60477(16) -0.03582(14) 0.0358(5) Uani 1 1 d . . . . .
H230 H 0.8568 0.5320 -0.0821 0.043 Uiso 1 1 calc R U . . .
C231 C 0.91190(18) 0.64409(15) 0.06600(13) 0.0277(4) Uani 1 1 d . . . . .
H231 H 0.8726 0.5986 0.0897 0.033 Uiso 1 1 calc R U . . .
C232 C 1.10364(15) 0.92954(13) 0.33055(12) 0.0176(3) Uani 1 1 d . . . . .
C233 C 1.08047(16) 1.03120(14) 0.36966(12) 0.0204(3) Uani 1 1 d . . . . .
H233 H 0.9997 1.0360 0.3640 0.024 Uiso 1 1 calc R U . . .
C234 C 1.17602(17) 1.12556(14) 0.41697(12) 0.0232(4) Uani 1 1 d . . . . .
H234 H 1.1603 1.1949 0.4437 0.028 Uiso 1 1 calc R U . . .
C235 C 1.29410(17) 1.11916(15) 0.42537(13) 0.0257(4) Uani 1 1 d . . . . .
H235 H 1.3590 1.1840 0.4578 0.031 Uiso 1 1 calc R U . . .
C236 C 1.31765(16) 1.01809(15) 0.38647(14) 0.0270(4) Uani 1 1 d . . . . .
H236 H 1.3986 1.0137 0.3922 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76087(6) 0.41331(5) 0.16886(4) 0.05171(17) Uani 1 1 d . . . . .
Cl2 Cl 0.73157(6) 0.35020(6) -0.06015(5) 0.05545(17) Uani 1 1 d . . . . .
C1S C 0.70784(17) 0.27875(16) 0.07454(15) 0.0312(4) Uani 1 1 d . . . . .
C2S C 0.69764(17) 0.25091(17) -0.02504(15) 0.0319(4) Uani 1 1 d . . . . .
C3S C 0.66288(18) 0.14186(19) -0.09795(16) 0.0403(5) Uani 1 1 d . . . . .
H3S H 0.6569 0.1222 -0.1665 0.048 Uiso 1 1 calc R U . . .
C4S C 0.63696(18) 0.06167(18) -0.07071(19) 0.0444(6) Uani 1 1 d . . . . .
H4S H 0.6146 -0.0131 -0.1204 0.053 Uiso 1 1 calc R U . . .
C5S C 0.6437(2) 0.09042(19) 0.0279(2) 0.0446(5) Uani 1 1 d . . . . .
H5S H 0.6233 0.0353 0.0462 0.053 Uiso 1 1 calc R U . . .
C6S C 0.67968(19) 0.19855(19) 0.10117(17) 0.0383(5) Uani 1 1 d . . . . .
H6S H 0.6851 0.2177 0.1696 0.046 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
O11 C105 1.253(2) . ?
N11 C104 1.402(2) . ?
N11 C107 1.404(2) . ?
N11 C105 1.406(2) . ?
N12 C104 1.334(2) . ?
N12 C106 1.379(2) . ?
C101 C102 1.411(2) . ?
C101 C103 1.432(2) . ?
C101 C101 1.440(3) 2_666 ?
C102 C104 1.418(2) . ?
C102 C113 1.433(2) . ?
C103 C105 1.424(2) . ?
C103 C112 1.435(2) 2_666 ?
C106 C108 1.390(3) . ?
C106 C107 1.407(3) . ?
C107 C111 1.397(3) . ?
C108 C109 1.382(3) . ?
C109 C110 1.394(3) . ?
C110 C111 1.395(3) . ?
C112 C113 1.350(3) . ?
C112 C103 1.435(2) 2_666 ?
P21 N21 1.5767(14) . ?
P21 C213 1.7957(17) . ?
P21 C207 1.7963(16) . ?
P21 C201 1.8029(16) . ?
P22 N21 1.5767(14) . ?
P22 C226 1.7949(16) . ?
P22 C219 1.7954(16) . ?
P22 C232 1.8039(17) . ?
C201 C206 1.394(2) . ?
C201 C202 1.395(2) . ?
C202 C203 1.389(2) . ?
C203 C204 1.387(3) . ?
C204 C205 1.388(3) . ?
C205 C206 1.387(2) . ?
C207 C208 1.396(2) . ?
C207 C212 1.396(2) . ?
C208 C209 1.394(2) . ?
C209 C210 1.384(3) . ?
C210 C211 1.386(2) . ?
C211 C212 1.385(2) . ?
C213 C214 1.392(2) . ?
C213 C218 1.400(2) . ?
C214 C215 1.390(3) . ?
C215 C216 1.383(3) . ?
C216 C217 1.385(3) . ?
C217 C218 1.383(3) . ?
C219 C221 1.396(2) . ?
C219 C225 1.398(2) . ?
C220 C236 1.384(2) . ?
C220 C232 1.400(2) . ?
C221 C222 1.392(2) . ?
C222 C223 1.386(3) . ?
C223 C224 1.384(3) . ?
C224 C225 1.387(2) . ?
C226 C227 1.394(2) . ?
C226 C231 1.395(2) . ?
C227 C228 1.389(2) . ?
C228 C229 1.372(3) . ?
C229 C230 1.394(3) . ?
C230 C231 1.385(3) . ?
C232 C233 1.394(2) . ?
C233 C234 1.390(2) . ?
C234 C235 1.386(3) . ?
C235 C236 1.388(3) . ?
Cl1 C1S 1.731(2) . ?
Cl2 C2S 1.730(2) . ?
C1S C2S 1.380(3) . ?
C1S C6S 1.380(3) . ?
C2S C3S 1.387(3) . ?
C3S C4S 1.384(4) . ?
C4S C5S 1.367(4) . ?
C5S C6S 1.379(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
C104 N11 C107 105.69(14) . . ?
C104 N11 C105 125.92(15) . . ?
C107 N11 C105 128.36(15) . . ?
C104 N12 C106 104.87(15) . . ?
C102 C101 C103 121.97(15) . . ?
C102 C101 C101 119.17(18) . 2_666 ?
C103 C101 C101 118.86(19) . 2_666 ?
C101 C102 C104 117.24(15) . . ?
C101 C102 C113 120.87(16) . . ?
C104 C102 C113 121.87(16) . . ?
C105 C103 C101 121.36(16) . . ?
C105 C103 C112 119.21(15) . 2_666 ?
C101 C103 C112 119.43(15) . 2_666 ?
N12 C104 N11 112.81(16) . . ?
N12 C104 C102 128.00(16) . . ?
N11 C104 C102 119.19(15) . . ?
O11 C105 N11 119.39(16) . . ?
O11 C105 C103 126.35(17) . . ?
N11 C105 C103 114.26(15) . . ?
N12 C106 C108 128.39(18) . . ?
N12 C106 C107 111.48(16) . . ?
C108 C106 C107 120.09(17) . . ?
C111 C107 N11 132.31(17) . . ?
C111 C107 C106 122.50(17) . . ?
N11 C107 C106 105.15(15) . . ?
C109 C108 C106 117.55(18) . . ?
C108 C109 C110 122.46(18) . . ?
C109 C110 C111 120.99(18) . . ?
C110 C111 C107 116.40(18) . . ?
C113 C112 C103 121.62(16) . 2_666 ?
C112 C113 C102 120.01(16) . . ?
N21 P21 C213 115.82(7) . . ?
N21 P21 C207 109.60(8) . . ?
C213 P21 C207 107.85(8) . . ?
N21 P21 C201 110.18(8) . . ?
C213 P21 C201 107.15(8) . . ?
C207 P21 C201 105.73(7) . . ?
N21 P22 C226 115.14(8) . . ?
N21 P22 C219 109.48(8) . . ?
C226 P22 C219 107.80(8) . . ?
N21 P22 C232 109.85(8) . . ?
C226 P22 C232 106.92(8) . . ?
C219 P22 C232 107.35(8) . . ?
P21 N21 P22 146.18(10) . . ?
C206 C201 C202 119.52(15) . . ?
C206 C201 P21 120.67(12) . . ?
C202 C201 P21 119.80(12) . . ?
C203 C202 C201 120.29(16) . . ?
C204 C203 C202 119.88(16) . . ?
C203 C204 C205 120.10(16) . . ?
C206 C205 C204 120.24(17) . . ?
C205 C206 C201 119.98(16) . . ?
C208 C207 C212 119.76(15) . . ?
C208 C207 P21 122.12(13) . . ?
C212 C207 P21 117.98(12) . . ?
C209 C208 C207 119.97(16) . . ?
C210 C209 C208 119.71(16) . . ?
C209 C210 C211 120.48(16) . . ?
C212 C211 C210 120.23(16) . . ?
C211 C212 C207 119.85(15) . . ?
C214 C213 C218 119.57(15) . . ?
C214 C213 P21 121.75(13) . . ?
C218 C213 P21 118.68(13) . . ?
C215 C214 C213 119.62(16) . . ?
C216 C215 C214 120.50(17) . . ?
C215 C216 C217 120.06(17) . . ?
C218 C217 C216 120.02(17) . . ?
C217 C218 C213 120.21(16) . . ?
C221 C219 C225 119.54(15) . . ?
C221 C219 P22 121.78(13) . . ?
C225 C219 P22 118.60(13) . . ?
C236 C220 C232 120.29(16) . . ?
C222 C221 C219 119.58(16) . . ?
C223 C222 C221 120.45(17) . . ?
C224 C223 C222 120.18(16) . . ?
C223 C224 C225 119.90(17) . . ?
C224 C225 C219 120.33(16) . . ?
C227 C226 C231 119.84(15) . . ?
C227 C226 P22 120.23(13) . . ?
C231 C226 P22 119.71(13) . . ?
C228 C227 C226 120.10(16) . . ?
C229 C228 C227 120.05(17) . . ?
C228 C229 C230 120.20(17) . . ?
C231 C230 C229 120.39(18) . . ?
C230 C231 C226 119.43(17) . . ?
C233 C232 C220 119.51(15) . . ?
C233 C232 P22 120.06(13) . . ?
C220 C232 P22 120.38(12) . . ?
C234 C233 C232 119.77(16) . . ?
C235 C234 C233 120.43(16) . . ?
C234 C235 C236 120.03(16) . . ?
C220 C236 C235 119.99(17) . . ?
C2S C1S C6S 120.15(19) . . ?
C2S C1S Cl1 121.35(17) . . ?
C6S C1S Cl1 118.46(16) . . ?
C1S C2S C3S 119.7(2) . . ?
C1S C2S Cl2 120.91(16) . . ?
C3S C2S Cl2 119.39(17) . . ?
C4S C3S C2S 119.9(2) . . ?
C5S C4S C3S 119.8(2) . . ?
C4S C5S C6S 120.8(2) . . ?
C5S C6S C1S 119.6(2) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Pigment-2CryptK-2GaPcCl-6DCB
_database_code_depnum_ccdc_archive 'CCDC 2063295'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics, RAS
Russia
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.12040(10)
_cell_length_b                   15.02790(10)
_cell_length_c                   18.5452(2)
_cell_angle_alpha                96.8610(10)
_cell_angle_beta                 93.4150(10)
_cell_angle_gamma                103.8880(10)
_cell_volume                     3776.96(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    38674
_cell_measurement_theta_min      1.9170
_cell_measurement_theta_max      27.2250

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_T_min  0.82837
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;
_diffrn_ambient_temperature      90(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            43505
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.670
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16561
_reflns_number_gt                15567
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0458P)²+2.5443P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16561
_refine_ls_number_parameters     982
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.011
_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 0.08915(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 . . .


_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 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) . ?

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) . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-2

