#------------------------------------------------------------------------------
#$Date: 2021-08-31 01:22:53 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564455.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_1564455
loop_
_publ_author_name
'Weinert, Hanns Micha'
'Wölper, Christoph'
'Haak, Julia'
'Cutsail III, George'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis, Structure and Bonding Nature of Heavy Dipnictene Radical
 Anions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04230K
_journal_year                    2021
_chemical_formula_sum            'C89 H145 Ga2 K N6 O10 Sb2'
_chemical_formula_weight         1881.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.619(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3507(10)
_cell_length_b                   17.6402(10)
_cell_length_c                   31.0106(17)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.31
_cell_volume                     10404.2(10)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            320168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       needle
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.804
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         31900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+24.0495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22902
_reflns_number_total             31900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04230k2.cif
_cod_data_source_block           mw_022_4m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564455
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sb1 Sb 0.28317(2) 0.16866(2) 0.29843(2) 0.01909(5) Uani 1 1 d . . . . .
Sb2 Sb 0.22473(2) 0.27217(2) 0.34677(2) 0.01774(4) Uani 1 1 d . . . . .
Ga1 Ga 0.17429(2) 0.13177(2) 0.24078(2) 0.01343(6) Uani 1 1 d . . . . .
Ga2 Ga 0.33421(2) 0.31257(2) 0.40431(2) 0.01415(6) Uani 1 1 d . . . . .
K1 K 0.33222(3) 0.54389(3) 0.18089(2) 0.01881(12) Uani 1 1 d . . . . .
O1 O 0.47503(10) 0.51758(12) 0.20391(7) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.42637(11) 0.66408(12) 0.20126(7) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.28216(12) 0.68390(13) 0.20394(8) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.18862(11) 0.56261(13) 0.17243(7) 0.0265(5) Uani 1 1 d . . . . .
O5 O 0.25850(11) 0.43736(13) 0.21918(7) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.40132(11) 0.41184(12) 0.22664(7) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.38032(12) 0.57902(13) 0.10366(7) 0.0262(5) Uani 1 1 d . . . . .
O8 O 0.30008(12) 0.44787(12) 0.11094(7) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.08050(11) 0.10248(13) 0.25430(7) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.18870(11) 0.02628(13) 0.21808(7) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.33061(12) 0.27691(14) 0.46638(7) 0.0168(4) Uani 1 1 d . . . . .
N4 N 0.33516(12) 0.42297(14) 0.42381(7) 0.0174(5) Uani 1 1 d . . . . .
N5 N 0.14636(12) 0.19220(14) 0.19040(8) 0.0198(5) Uani 1 1 d . . . . .
N6 N 0.42874(12) 0.30162(15) 0.39850(8) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.04049(13) 0.05031(16) 0.23092(9) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.06502(14) -0.00189(16) 0.20330(9) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.030174 -0.030597 0.184621 0.020 Uiso 1 1 calc R U . . .
C3 C 0.13506(14) -0.01682(16) 0.19994(9) 0.0167(5) Uani 1 1 d . . . . .
C4 C -0.03662(14) 0.04633(18) 0.23322(10) 0.0235(6) Uani 1 1 d . . . . .
H4A H -0.061669 0.087765 0.215948 0.035 Uiso 1 1 calc R U . . .
H4B H -0.042451 0.050980 0.263835 0.035 Uiso 1 1 calc R U . . .
H4C H -0.055839 -0.002352 0.221364 0.035 Uiso 1 1 calc R U . . .
C5 C 0.14835(16) -0.08760(17) 0.17495(10) 0.0231(6) Uani 1 1 d . . . . .
H5A H 0.104632 -0.103218 0.155749 0.035 Uiso 1 1 calc R U . . .
H5B H 0.164815 -0.128400 0.195768 0.035 Uiso 1 1 calc R U . . .
H5C H 0.184180 -0.076935 0.157190 0.035 Uiso 1 1 calc R U . . .
C6 C 0.05324(13) 0.14433(16) 0.28774(9) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.01625(14) 0.21228(17) 0.27767(10) 0.0209(6) Uani 1 1 d . . . . .
C8 C -0.00748(16) 0.25057(18) 0.31176(11) 0.0260(6) Uani 1 1 d . . . . .
H8 H -0.032390 0.296900 0.305658 0.031 Uiso 1 1 calc R U . . .
C9 C 0.00452(16) 0.22247(19) 0.35391(11) 0.0284(7) Uani 1 1 d . . . . .
H9 H -0.012687 0.248840 0.376465 0.034 Uiso 1 1 calc R U . . .
C10 C 0.04174(15) 0.15567(19) 0.36328(10) 0.0249(6) Uani 1 1 d . . . . .
H10 H 0.049845 0.136617 0.392430 0.030 Uiso 1 1 calc R U . . .
C11 C 0.06762(14) 0.11572(17) 0.33083(10) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.00338(15) 0.24623(18) 0.23231(11) 0.0252(6) Uani 1 1 d . . . . .
H12 H 0.020466 0.209677 0.211970 0.030 Uiso 1 1 calc R U . . .
C13 C -0.07493(17) 0.2621(2) 0.21496(13) 0.0351(8) Uani 1 1 d . . . . .
H13A H -0.081061 0.280521 0.184680 0.053 Uiso 1 1 calc R U . . .
H13B H -0.091731 0.300534 0.233361 0.053 Uiso 1 1 calc R U . . .
H13C H -0.101908 0.215238 0.215759 0.053 Uiso 1 1 calc R U . . .
C14 C 0.04501(19) 0.3200(2) 0.23247(14) 0.0356(8) Uani 1 1 d . . . . .
H14A H 0.040215 0.339232 0.202405 0.053 Uiso 1 1 calc R U . . .
H14B H 0.094731 0.310415 0.244402 0.053 Uiso 1 1 calc R U . . .
H14C H 0.026729 0.357738 0.250693 0.053 Uiso 1 1 calc R U . . .
C15 C 0.11161(15) 0.04482(17) 0.34179(9) 0.0208(6) Uani 1 1 d . . . . .
H15 H 0.146389 0.043501 0.321618 0.025 Uiso 1 1 calc R U . . .
C16 C 0.06833(19) -0.0279(2) 0.33396(11) 0.0317(7) Uani 1 1 d . . . . .
H16A H 0.046583 -0.031416 0.302882 0.047 Uiso 1 1 calc R U . . .
H16B H 0.031562 -0.027169 0.351875 0.047 Uiso 1 1 calc R U . . .
H16C H 0.099043 -0.071748 0.342105 0.047 Uiso 1 1 calc R U . . .
C17 C 0.15359(17) 0.0466(2) 0.38861(10) 0.0265(6) Uani 1 1 d . . . . .
H17A H 0.185852 0.003285 0.393136 0.040 Uiso 1 1 calc R U . . .
H17B H 0.121260 0.043766 0.409448 0.040 Uiso 1 1 calc R U . . .
H17C H 0.180588 0.093819 0.393281 0.040 Uiso 1 1 calc R U . . .
C18 C 0.25915(13) -0.00266(15) 0.22012(9) 0.0153(5) Uani 1 1 d . . . . .
C19 C 0.30100(14) 0.02581(16) 0.19101(9) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.36888(14) -0.00270(17) 0.19392(9) 0.0193(5) Uani 1 1 d . . . . .
H20 H 0.397429 0.015803 0.174375 0.023 Uiso 1 1 calc R U . . .
C21 C 0.39564(14) -0.05689(17) 0.22433(9) 0.0193(5) Uani 1 1 d . . . . .
H21 H 0.441941 -0.075793 0.225580 0.023 Uiso 1 1 calc R U . . .
C22 C 0.35447(14) -0.08359(16) 0.25307(9) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.373229 -0.120614 0.274270 0.022 Uiso 1 1 calc R U . . .
C23 C 0.28610(14) -0.05748(16) 0.25167(9) 0.0167(5) Uani 1 1 d . . . . .
C24 C 0.27556(16) 0.08484(18) 0.15626(10) 0.0232(6) Uani 1 1 d . . . . .
H24 H 0.228287 0.102915 0.160498 0.028 Uiso 1 1 calc R U . . .
C25 C 0.26764(19) 0.0509(2) 0.11006(11) 0.0344(8) Uani 1 1 d . . . . .
H25A H 0.248949 0.089436 0.088266 0.052 Uiso 1 1 calc R U . . .
H25B H 0.235267 0.007689 0.107438 0.052 Uiso 1 1 calc R U . . .
H25C H 0.313651 0.033769 0.104966 0.052 Uiso 1 1 calc R U . . .
C26 C 0.32530(19) 0.15301(19) 0.16105(12) 0.0313(7) Uani 1 1 d . . . . .
H26A H 0.306808 0.191431 0.139118 0.047 Uiso 1 1 calc R U . . .
H26B H 0.371873 0.136658 0.156598 0.047 Uiso 1 1 calc R U . . .
H26C H 0.329070 0.174592 0.190514 0.047 Uiso 1 1 calc R U . . .
C27 C 0.24479(14) -0.08856(17) 0.28530(9) 0.0194(5) Uani 1 1 d . . . . .
H27 H 0.194556 -0.072788 0.276372 0.023 Uiso 1 1 calc R U . . .
C28 C 0.24754(17) -0.17559(18) 0.28820(11) 0.0274(7) Uani 1 1 d . . . . .
H28A H 0.230513 -0.197259 0.259075 0.041 Uiso 1 1 calc R U . . .
H28B H 0.217741 -0.193064 0.308559 0.041 Uiso 1 1 calc R U . . .
H28C H 0.296110 -0.191910 0.298795 0.041 Uiso 1 1 calc R U . . .
C29 C 0.27303(16) -0.05601(19) 0.33076(10) 0.0242(6) Uani 1 1 d . . . . .
H29A H 0.321790 -0.072454 0.340484 0.036 Uiso 1 1 calc R U . . .
H29B H 0.244206 -0.074151 0.351514 0.036 Uiso 1 1 calc R U . . .
H29C H 0.271233 -0.000520 0.329440 0.036 Uiso 1 1 calc R U . . .
C30 C 0.35797(14) 0.31726(18) 0.50167(9) 0.0197(6) Uani 1 1 d . . . . .
C31 C 0.37649(15) 0.39391(18) 0.49997(9) 0.0215(6) Uani 1 1 d . . . . .
H31 H 0.402726 0.414256 0.526348 0.026 Uiso 1 1 calc R U . . .
C32 C 0.36162(15) 0.44446(17) 0.46478(10) 0.0208(6) Uani 1 1 d . . . . .
C33 C 0.36960(18) 0.28163(19) 0.54675(9) 0.0270(7) Uani 1 1 d . . . . .
H33A H 0.385537 0.229193 0.544908 0.040 Uiso 1 1 calc R U . . .
H33B H 0.325437 0.282111 0.557955 0.040 Uiso 1 1 calc R U . . .
H33C H 0.405359 0.310466 0.566629 0.040 Uiso 1 1 calc R U . . .
C34 C 0.37722(18) 0.52738(18) 0.47536(11) 0.0279(7) Uani 1 1 d . . . . .
H34A H 0.422399 0.540994 0.467482 0.042 Uiso 1 1 calc R U . . .
H34B H 0.379440 0.535882 0.506820 0.042 Uiso 1 1 calc R U . . .
H34C H 0.339905 0.558830 0.458630 0.042 Uiso 1 1 calc R U . . .
C35 C 0.29782(15) 0.20567(17) 0.47290(9) 0.0191(5) Uani 1 1 d . . . . .
C36 C 0.33103(15) 0.13656(18) 0.46694(9) 0.0207(6) Uani 1 1 d . . . . .
C37 C 0.29690(17) 0.06911(18) 0.47337(9) 0.0238(6) Uani 1 1 d . . . . .
H37 H 0.318510 0.022178 0.468775 0.029 Uiso 1 1 calc R U . . .
C38 C 0.23228(17) 0.06900(18) 0.48629(10) 0.0255(6) Uani 1 1 d . . . . .
H38 H 0.210392 0.022429 0.491277 0.031 Uiso 1 1 calc R U . . .
C39 C 0.19983(16) 0.13669(18) 0.49188(10) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.155416 0.136277 0.500796 0.029 Uiso 1 1 calc R U . . .
C40 C 0.23069(15) 0.20605(18) 0.48475(9) 0.0202(6) Uani 1 1 d . . . . .
C41 C 0.40423(16) 0.13347(18) 0.45518(10) 0.0248(6) Uani 1 1 d . . . . .
H41 H 0.415170 0.184984 0.444775 0.030 Uiso 1 1 calc R U . . .
C42 C 0.45948(18) 0.1147(3) 0.49595(12) 0.0410(9) Uani 1 1 d . . . . .
H42A H 0.506490 0.116762 0.488479 0.062 Uiso 1 1 calc R U . . .
H42B H 0.450846 0.063685 0.506308 0.062 Uiso 1 1 calc R U . . .
H42C H 0.456386 0.151642 0.519122 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4096(2) 0.0774(2) 0.41888(12) 0.0378(8) Uani 1 1 d . . . . .
H43A H 0.374413 0.089821 0.392858 0.057 Uiso 1 1 calc R U . . .
H43B H 0.401227 0.026030 0.428743 0.057 Uiso 1 1 calc R U . . .
H43C H 0.456715 0.080213 0.411563 0.057 Uiso 1 1 calc R U . . .
C44 C 0.19012(15) 0.27863(18) 0.48922(10) 0.0219(6) Uani 1 1 d . . . . .
H44 H 0.220641 0.322553 0.484661 0.026 Uiso 1 1 calc R U . . .
C45 C 0.16995(19) 0.2871(2) 0.53454(11) 0.0326(7) Uani 1 1 d . . . . .
H45A H 0.148001 0.336709 0.536605 0.049 Uiso 1 1 calc R U . . .
H45B H 0.212231 0.282985 0.557311 0.049 Uiso 1 1 calc R U . . .
H45C H 0.136716 0.247002 0.538669 0.049 Uiso 1 1 calc R U . . .
C46 C 0.12384(16) 0.2819(2) 0.45414(11) 0.0289(7) Uani 1 1 d . . . . .
H46A H 0.136562 0.277801 0.425065 0.043 Uiso 1 1 calc R U . . .
H46B H 0.099663 0.330201 0.456354 0.043 Uiso 1 1 calc R U . . .
H46C H 0.092642 0.239936 0.458403 0.043 Uiso 1 1 calc R U . . .
C47 C 0.31375(15) 0.48062(17) 0.39094(9) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.36288(16) 0.51639(17) 0.36927(10) 0.0222(6) Uani 1 1 d . . . . .
C49 C 0.33833(18) 0.57141(19) 0.33802(11) 0.0296(7) Uani 1 1 d . . . . .
H49 H 0.370724 0.595926 0.323055 0.035 Uiso 1 1 calc R U . . .
C50 C 0.26828(19) 0.59134(19) 0.32819(11) 0.0318(7) Uani 1 1 d . . . . .
H50 H 0.252850 0.629961 0.307276 0.038 Uiso 1 1 calc R U . . .
C51 C 0.22052(18) 0.55422(19) 0.34924(11) 0.0304(7) Uani 1 1 d . . . . .
H51 H 0.172091 0.567050 0.341943 0.036 Uiso 1 1 calc R U . . .
C52 C 0.24190(16) 0.49878(17) 0.38073(10) 0.0231(6) Uani 1 1 d . . . . .
C53 C 0.44044(16) 0.49610(19) 0.37827(10) 0.0244(6) Uani 1 1 d . . . . .
H53 H 0.449411 0.462535 0.404704 0.029 Uiso 1 1 calc R U . . .
C54 C 0.48825(18) 0.5657(2) 0.38793(12) 0.0345(8) Uani 1 1 d . . . . .
H54A H 0.483999 0.597044 0.361458 0.052 Uiso 1 1 calc R U . . .
H54B H 0.537135 0.549232 0.396918 0.052 Uiso 1 1 calc R U . . .
H54C H 0.474148 0.595460 0.411569 0.052 Uiso 1 1 calc R U . . .
C55 C 0.45958(17) 0.4517(2) 0.33973(11) 0.0286(7) Uani 1 1 d . . . . .
H55A H 0.452394 0.483939 0.313529 0.043 Uiso 1 1 calc R U . . .
H55B H 0.429616 0.406701 0.334097 0.043 Uiso 1 1 calc R U . . .
H55C H 0.508979 0.436155 0.346868 0.043 Uiso 1 1 calc R U . . .
C56 C 0.18944(15) 0.46045(19) 0.40466(11) 0.0259(6) Uani 1 1 d . . . . .
H56 H 0.206815 0.407768 0.411978 0.031 Uiso 1 1 calc R U . . .
C57 C 0.1857(2) 0.5004(2) 0.44797(13) 0.0404(9) Uani 1 1 d . . . . .
H57A H 0.171509 0.553299 0.442126 0.061 Uiso 1 1 calc R U . . .
H57B H 0.232036 0.498837 0.467124 0.061 Uiso 1 1 calc R U . . .
H57C H 0.151264 0.474708 0.462390 0.061 Uiso 1 1 calc R U . . .
C58 C 0.11581(17) 0.4538(2) 0.37640(12) 0.0349(8) Uani 1 1 d . . . . .
H58A H 0.094880 0.504412 0.371503 0.052 Uiso 1 1 calc R U . . .
H58B H 0.086226 0.422080 0.391522 0.052 Uiso 1 1 calc R U . . .
H58C H 0.119275 0.430795 0.348123 0.052 Uiso 1 1 calc R U . . .
C59 C 0.18294(17) 0.25966(18) 0.18186(11) 0.0267(7) Uani 1 1 d . . . . .
H59A H 0.207112 0.250722 0.157204 0.040 Uiso 1 1 calc R U . . .
H59B H 0.217480 0.273133 0.207997 0.040 Uiso 1 1 calc R U . . .
H59C H 0.149212 0.301229 0.174560 0.040 Uiso 1 1 calc R U . . .
C60 C 0.09687(16) 0.16943(19) 0.15190(10) 0.0259(6) Uani 1 1 d . . . . .
H60A H 0.063308 0.210608 0.142900 0.039 Uiso 1 1 calc R U . . .
H60B H 0.071504 0.124131 0.158611 0.039 Uiso 1 1 calc R U . . .
H60C H 0.122179 0.158099 0.128052 0.039 Uiso 1 1 calc R U . . .
C61 C 0.45003(15) 0.25714(19) 0.36435(10) 0.0246(6) Uani 1 1 d . . . . .
H61A H 0.409855 0.250132 0.340352 0.037 Uiso 1 1 calc R U . . .
H61B H 0.466887 0.207576 0.376128 0.037 Uiso 1 1 calc R U . . .
H61C H 0.487860 0.283414 0.353308 0.037 Uiso 1 1 calc R U . . .
C62 C 0.48750(15) 0.31690(19) 0.43347(10) 0.0250(6) Uani 1 1 d . . . . .
H62A H 0.524128 0.343935 0.421637 0.037 Uiso 1 1 calc R U . . .
H62B H 0.506490 0.268953 0.446569 0.037 Uiso 1 1 calc R U . . .
H62C H 0.471734 0.348170 0.455921 0.037 Uiso 1 1 calc R U . . .
C63 C 0.48457(14) 0.44880(17) 0.18549(10) 0.0200(6) Uani 1 1 d . . . . .
C64 C 0.52796(15) 0.43510(19) 0.15572(10) 0.0254(6) Uani 1 1 d . . . . .
H64 H 0.553678 0.475498 0.145963 0.031 Uiso 1 1 calc R U . . .
C65 C 0.53403(17) 0.3617(2) 0.13996(11) 0.0305(7) Uani 1 1 d . . . . .
H65 H 0.563209 0.352316 0.119033 0.037 Uiso 1 1 calc R U . . .
C66 C 0.49769(18) 0.3029(2) 0.15475(12) 0.0326(8) Uani 1 1 d . . . . .
H66 H 0.502986 0.252881 0.144510 0.039 Uiso 1 1 calc R U . . .
C67 C 0.45318(16) 0.31616(18) 0.18463(11) 0.0272(7) Uani 1 1 d . . . . .
H67 H 0.428425 0.275357 0.194792 0.033 Uiso 1 1 calc R U . . .
C68 C 0.44538(15) 0.38938(17) 0.19937(9) 0.0204(6) Uani 1 1 d . . . . .
C69 C 0.51905(15) 0.57975(17) 0.19579(10) 0.0229(6) Uani 1 1 d . . . . .
H69A H 0.512154 0.590939 0.163998 0.027 Uiso 1 1 calc R U . . .
H69B H 0.569216 0.567508 0.206468 0.027 Uiso 1 1 calc R U . . .
C70 C 0.49719(16) 0.64633(18) 0.22040(11) 0.0249(6) Uani 1 1 d . . . . .
H70A H 0.500651 0.633457 0.251798 0.030 Uiso 1 1 calc R U . . .
H70B H 0.528106 0.690303 0.218128 0.030 Uiso 1 1 calc R U . . .
C71 C 0.39971(18) 0.72938(19) 0.21955(12) 0.0304(7) Uani 1 1 d . . . . .
H71A H 0.430029 0.773715 0.216914 0.036 Uiso 1 1 calc R U . . .
H71B H 0.399078 0.720939 0.251039 0.036 Uiso 1 1 calc R U . . .
C72 C 0.32687(18) 0.74370(19) 0.19516(12) 0.0311(7) Uani 1 1 d . . . . .
H72A H 0.309464 0.792681 0.204517 0.037 Uiso 1 1 calc R U . . .
H72B H 0.326916 0.746407 0.163279 0.037 Uiso 1 1 calc R U . . .
C73 C 0.21160(17) 0.69393(19) 0.18136(12) 0.0323(7) Uani 1 1 d . . . . .
H73A H 0.210310 0.695404 0.149312 0.039 Uiso 1 1 calc R U . . .
H73B H 0.192654 0.742452 0.190245 0.039 Uiso 1 1 calc R U . . .
C74 C 0.16794(17) 0.62923(19) 0.19252(12) 0.0314(7) Uani 1 1 d . . . . .
H74A H 0.175259 0.622459 0.224733 0.038 Uiso 1 1 calc R U . . .
H74B H 0.117464 0.639622 0.181616 0.038 Uiso 1 1 calc R U . . .
C75 C 0.15433(16) 0.49605(19) 0.18364(12) 0.0293(7) Uani 1 1 d . . . . .
H75A H 0.152398 0.458282 0.159829 0.035 Uiso 1 1 calc R U . . .
H75B H 0.105422 0.508765 0.186200 0.035 Uiso 1 1 calc R U . . .
C76 C 0.19126(16) 0.4618(2) 0.22603(11) 0.0286(7) Uani 1 1 d . . . . .
H76A H 0.196440 0.499848 0.249877 0.034 Uiso 1 1 calc R U . . .
H76B H 0.164075 0.418302 0.234252 0.034 Uiso 1 1 calc R U . . .
C77 C 0.29794(17) 0.39866(18) 0.25628(10) 0.0257(6) Uani 1 1 d . . . . .
H77A H 0.267336 0.362962 0.268716 0.031 Uiso 1 1 calc R U . . .
H77B H 0.318000 0.435437 0.279329 0.031 Uiso 1 1 calc R U . . .
C78 C 0.35550(16) 0.35650(18) 0.24027(10) 0.0245(6) Uani 1 1 d . . . . .
H78A H 0.381754 0.324606 0.264045 0.029 Uiso 1 1 calc R U . . .
H78B H 0.335567 0.323272 0.215342 0.029 Uiso 1 1 calc R U . . .
C79 C 0.37889(19) 0.65571(19) 0.08946(12) 0.0315(7) Uani 1 1 d . . . . .
H79A H 0.407402 0.660996 0.066588 0.047 Uiso 1 1 calc R U . . .
H79B H 0.397991 0.688414 0.114359 0.047 Uiso 1 1 calc R U . . .
H79C H 0.330297 0.670593 0.077649 0.047 Uiso 1 1 calc R U . . .
C80 C 0.35675(17) 0.52979(19) 0.06767(10) 0.0264(7) Uani 1 1 d . . . . .
H80A H 0.389801 0.531806 0.046834 0.032 Uiso 1 1 calc R U . . .
H80B H 0.309897 0.546284 0.052006 0.032 Uiso 1 1 calc R U . . .
C81 C 0.35242(16) 0.45027(18) 0.08407(10) 0.0240(6) Uani 1 1 d . . . . .
H81A H 0.339876 0.415020 0.059006 0.029 Uiso 1 1 calc R U . . .
H81B H 0.398483 0.434665 0.101298 0.029 Uiso 1 1 calc R U . . .
C82 C 0.27791(18) 0.37254(18) 0.11686(11) 0.0289(7) Uani 1 1 d . . . . .
H82A H 0.254321 0.351958 0.088606 0.043 Uiso 1 1 calc R U . . .
H82B H 0.245194 0.372449 0.137516 0.043 Uiso 1 1 calc R U . . .
H82C H 0.318883 0.341171 0.128551 0.043 Uiso 1 1 calc R U . . .
O1_1 O 0.1912(3) 0.8259(4) 0.56562(16) 0.1134(18) Uani 1 1 d . . . . .
O2_1 O 0.2544(3) 0.6804(3) 0.59247(16) 0.0994(15) Uani 1 1 d . . . . .
C1_1 C 0.1371(5) 0.8843(6) 0.5637(3) 0.147(4) Uani 1 1 d . . . . .
H1A_1 H 0.109036 0.886348 0.534023 0.221 Uiso 1 1 calc R U . . .
H1B_1 H 0.159499 0.933579 0.571187 0.221 Uiso 1 1 calc R U . . .
H1C_1 H 0.106562 0.872029 0.584675 0.221 Uiso 1 1 calc R U . . .
C2_1 C 0.1575(4) 0.7532(6) 0.5535(3) 0.123(3) Uani 1 1 d . . . . .
H2A_1 H 0.124514 0.757456 0.525082 0.148 Uiso 1 1 calc R U . . .
H2AB_1 H 0.130819 0.736362 0.576086 0.148 Uiso 1 1 calc R U . . .
C3_1 C 0.2156(5) 0.6967(6) 0.5497(2) 0.123(3) Uani 1 1 d . . . . .
H3A_1 H 0.194912 0.649432 0.535723 0.147 Uiso 1 1 calc R U . . .
H3AB_1 H 0.247375 0.718217 0.531244 0.147 Uiso 1 1 calc R U . . .
C4_1 C 0.3183(4) 0.6407(4) 0.5891(3) 0.122(3) Uani 1 1 d . . . . .
H4A_1 H 0.306919 0.595083 0.571200 0.183 Uiso 1 1 calc R U . . .
H4B_1 H 0.342738 0.626205 0.618530 0.183 Uiso 1 1 calc R U . . .
H4C_1 H 0.348726 0.673807 0.575441 0.183 Uiso 1 1 calc R U . . .
C2_2 C 0.0111(4) 0.0498(4) 0.55726(18) 0.085(2) Uani 1 1 d . . . . .
H2A_2 H -0.039693 0.057096 0.556930 0.101 Uiso 1 1 calc R U . . .
H2AB_2 H 0.026883 0.005462 0.576052 0.101 Uiso 1 1 calc R U . . .
C1_2 C 0.0495(4) 0.1175(4) 0.5764(2) 0.098(2) Uani 1 1 d . . . . .
H1A_2 H 0.099830 0.111166 0.576338 0.147 Uiso 1 1 calc R U . . .
H1B_2 H 0.042312 0.124244 0.606648 0.147 Uiso 1 1 calc R U . . .
H1C_2 H 0.032058 0.162270 0.559039 0.147 Uiso 1 1 calc R U . . .
C3_2 C 0.0219(3) 0.0337(4) 0.5113(2) 0.0743(16) Uani 1 1 d . . . . .
H3A_2 H 0.072377 0.022872 0.512147 0.089 Uiso 1 1 calc R U . . .
H3AB_2 H 0.009817 0.079712 0.493255 0.089 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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
Ga1 Sb1 Sb2 100.405(10) . . ?
Ga2 Sb2 Sb1 101.056(10) . . ?
N5 Ga1 N1 100.75(10) . . ?
N5 Ga1 N2 105.54(10) . . ?
N1 Ga1 N2 91.36(9) . . ?
N5 Ga1 Sb1 120.25(7) . . ?
N1 Ga1 Sb1 125.08(7) . . ?
N2 Ga1 Sb1 108.96(6) . . ?
N6 Ga2 N3 105.18(10) . . ?
N6 Ga2 N4 99.83(10) . . ?
N3 Ga2 N4 90.84(9) . . ?
N6 Ga2 Sb2 126.07(7) . . ?
N3 Ga2 Sb2 113.41(7) . . ?
N4 Ga2 Sb2 115.23(7) . . ?
O8 K1 O5 81.91(7) . . ?
O8 K1 O4 85.46(7) . . ?
O5 K1 O4 62.04(7) . . ?
O8 K1 O1 99.88(7) . . ?
O5 K1 O1 110.27(6) . . ?
O4 K1 O1 170.16(7) . . ?
O8 K1 O2 133.97(7) . . ?
O5 K1 O2 142.03(7) . . ?
O4 K1 O2 122.27(7) . . ?
O1 K1 O2 59.27(6) . . ?
O8 K1 O3 135.42(7) . . ?
O5 K1 O3 105.13(7) . . ?
O4 K1 O3 61.87(7) . . ?
O1 K1 O3 117.37(7) . . ?
O2 K1 O3 60.86(6) . . ?
O8 K1 O7 61.31(6) . . ?
O5 K1 O7 143.21(7) . . ?
O4 K1 O7 112.34(7) . . ?
O1 K1 O7 77.50(6) . . ?
O2 K1 O7 73.67(6) . . ?
O3 K1 O7 102.07(7) . . ?
O8 K1 O6 84.73(7) . . ?
O5 K1 O6 58.27(6) . . ?
O4 K1 O6 120.27(7) . . ?
O1 K1 O6 52.69(6) . . ?
O2 K1 O6 105.94(6) . . ?
O3 K1 O6 136.90(7) . . ?
O7 K1 O6 113.47(7) . . ?
O8 K1 C63 78.14(7) . . ?
O5 K1 C63 99.24(7) . . ?
O4 K1 C63 156.90(7) . . ?
O1 K1 C63 23.15(6) . . ?
O2 K1 C63 80.74(7) . . ?
O3 K1 C63 140.41(7) . . ?
O7 K1 C63 73.73(7) . . ?
O6 K1 C63 42.62(6) . . ?
O8 K1 C68 71.89(7) . . ?
O5 K1 C68 75.81(7) . . ?
O4 K1 C68 134.53(7) . . ?
O1 K1 C68 41.95(6) . . ?
O2 K1 C68 101.14(7) . . ?
O3 K1 C68 152.67(7) . . ?
O7 K1 C68 90.92(7) . . ?
O6 K1 C68 22.57(6) . . ?
C63 K1 C68 23.65(7) . . ?
O8 K1 C81 22.23(7) . . ?
O5 K1 C81 101.29(7) . . ?
O4 K1 C81 104.10(7) . . ?
O1 K1 C81 83.01(7) . . ?
O2 K1 C81 112.33(7) . . ?
O3 K1 C81 137.15(7) . . ?
O7 K1 C81 42.63(7) . . ?
O6 K1 C81 85.82(7) . . ?
C63 K1 C81 64.40(7) . . ?
C68 K1 C81 66.81(7) . . ?
O8 K1 C73 114.46(8) . . ?
O5 K1 C73 96.56(8) . . ?
O4 K1 C73 41.98(7) . . ?
O1 K1 C73 139.05(7) . . ?
O2 K1 C73 80.45(7) . . ?
O3 K1 C73 22.41(7) . . ?
O7 K1 C73 99.33(8) . . ?
O6 K1 C73 147.12(8) . . ?
C63 K1 C73 161.12(8) . . ?
C68 K1 C73 169.63(8) . . ?
C81 K1 C73 122.28(8) . . ?
C63 O1 C69 118.2(2) . . ?
C63 O1 K1 104.28(15) . . ?
C69 O1 K1 115.02(16) . . ?
C71 O2 C70 113.8(2) . . ?
C71 O2 K1 115.85(18) . . ?
C70 O2 K1 117.72(17) . . ?
C72 O3 C73 112.0(3) . . ?
C72 O3 K1 110.80(18) . . ?
C73 O3 K1 109.26(18) . . ?
C74 O4 C75 113.2(2) . . ?
C74 O4 K1 114.62(18) . . ?
C75 O4 K1 112.60(17) . . ?
C76 O5 C77 113.0(2) . . ?
C76 O5 K1 114.68(18) . . ?
C77 O5 K1 115.45(17) . . ?
C68 O6 C78 118.4(2) . . ?
C68 O6 K1 102.29(16) . . ?
C78 O6 K1 115.70(17) . . ?
C79 O7 C80 110.7(2) . . ?
C79 O7 K1 119.08(19) . . ?
C80 O7 K1 115.34(17) . . ?
C82 O8 C81 111.6(2) . . ?
C82 O8 K1 120.52(18) . . ?
C81 O8 K1 111.30(17) . . ?
C1 N1 C6 119.4(2) . . ?
C1 N1 Ga1 121.57(18) . . ?
C6 N1 Ga1 118.78(17) . . ?
C3 N2 C18 118.3(2) . . ?
C3 N2 Ga1 121.80(18) . . ?
C18 N2 Ga1 119.85(17) . . ?
C30 N3 C35 118.1(2) . . ?
C30 N3 Ga2 122.3(2) . . ?
C35 N3 Ga2 119.67(17) . . ?
C32 N4 C47 118.8(2) . . ?
C32 N4 Ga2 122.3(2) . . ?
C47 N4 Ga2 118.50(17) . . ?
C59 N5 C60 110.7(2) . . ?
C59 N5 Ga1 123.1(2) . . ?
C60 N5 Ga1 125.0(2) . . ?
C61 N6 C62 111.2(2) . . ?
C61 N6 Ga2 122.85(19) . . ?
C62 N6 Ga2 123.63(19) . . ?
N1 C1 C2 124.1(2) . . ?
N1 C1 C4 119.2(2) . . ?
C2 C1 C4 116.6(2) . . ?
C1 C2 C3 127.6(2) . . ?
N2 C3 C2 123.5(3) . . ?
N2 C3 C5 119.7(2) . . ?
C2 C3 C5 116.7(2) . . ?
C7 C6 C11 121.4(3) . . ?
C7 C6 N1 121.0(3) . . ?
C11 C6 N1 117.6(2) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 122.5(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C15 121.1(3) . . ?
C6 C11 C15 120.9(2) . . ?
C7 C12 C14 109.8(3) . . ?
C7 C12 C13 112.4(3) . . ?
C14 C12 C13 109.3(3) . . ?
C11 C15 C16 112.9(2) . . ?
C11 C15 C17 112.0(2) . . ?
C16 C15 C17 110.4(3) . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 N2 119.9(2) . . ?
C19 C18 N2 119.6(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C24 118.2(2) . . ?
C18 C19 C24 123.4(2) . . ?
C21 C20 C19 121.8(3) . . ?
C20 C21 C22 119.3(3) . . ?
C21 C22 C23 121.6(3) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 118.2(2) . . ?
C18 C23 C27 123.2(2) . . ?
C19 C24 C26 110.8(3) . . ?
C19 C24 C25 111.1(3) . . ?
C26 C24 C25 110.5(3) . . ?
C29 C27 C23 110.6(2) . . ?
C29 C27 C28 108.6(2) . . ?
C23 C27 C28 112.4(2) . . ?
N3 C30 C31 123.4(3) . . ?
N3 C30 C33 120.5(3) . . ?
C31 C30 C33 116.1(3) . . ?
C32 C31 C30 128.9(3) . . ?
N4 C32 C31 123.4(3) . . ?
N4 C32 C34 120.4(3) . . ?
C31 C32 C34 116.2(3) . . ?
C36 C35 C40 120.2(3) . . ?
C36 C35 N3 121.0(3) . . ?
C40 C35 N3 118.9(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C41 119.3(3) . . ?
C35 C36 C41 121.9(3) . . ?
C38 C37 C36 121.4(3) . . ?
C39 C38 C37 119.6(3) . . ?
C38 C39 C40 121.5(3) . . ?
C39 C40 C35 118.5(3) . . ?
C39 C40 C44 118.7(3) . . ?
C35 C40 C44 122.8(3) . . ?
C43 C41 C36 113.2(3) . . ?
C43 C41 C42 109.8(3) . . ?
C36 C41 C42 110.3(3) . . ?
C40 C44 C46 110.4(3) . . ?
C40 C44 C45 112.8(3) . . ?
C46 C44 C45 109.2(3) . . ?
C52 C47 C48 121.1(3) . . ?
C52 C47 N4 117.5(3) . . ?
C48 C47 N4 121.3(3) . . ?
C49 C48 C47 118.0(3) . . ?
C49 C48 C53 119.4(3) . . ?
C47 C48 C53 122.5(3) . . ?
C50 C49 C48 121.8(3) . . ?
C49 C50 C51 119.2(3) . . ?
C50 C51 C52 121.6(3) . . ?
C51 C52 C47 118.2(3) . . ?
C51 C52 C56 121.1(3) . . ?
C47 C52 C56 120.7(3) . . ?
C48 C53 C55 110.5(2) . . ?
C48 C53 C54 112.8(3) . . ?
C55 C53 C54 109.8(3) . . ?
C52 C56 C57 111.5(3) . . ?
C52 C56 C58 112.8(3) . . ?
C57 C56 C58 110.3(3) . . ?
O1 C63 C64 125.5(3) . . ?
O1 C63 C68 114.3(3) . . ?
C64 C63 C68 120.2(3) . . ?
O1 C63 K1 52.57(13) . . ?
C64 C63 K1 134.0(2) . . ?
C68 C63 K1 82.36(17) . . ?
C63 C64 C65 119.8(3) . . ?
C66 C65 C64 120.0(3) . . ?
C65 C66 C67 120.7(3) . . ?
C68 C67 C66 119.5(3) . . ?
O6 C68 C67 126.3(3) . . ?
O6 C68 C63 114.0(3) . . ?
C67 C68 C63 119.7(3) . . ?
O6 C68 K1 55.15(13) . . ?
C67 C68 K1 141.2(2) . . ?
C63 C68 K1 73.99(16) . . ?
O1 C69 C70 106.0(2) . . ?
O2 C70 C69 107.4(2) . . ?
O2 C71 C72 108.2(3) . . ?
O3 C72 C71 109.2(3) . . ?
O3 C73 C74 108.8(3) . . ?
O3 C73 K1 48.33(14) . . ?
C74 C73 K1 80.29(18) . . ?
O4 C74 C73 108.2(3) . . ?
O4 C75 C76 112.2(3) . . ?
O5 C76 C75 107.0(2) . . ?
O5 C77 C78 106.8(2) . . ?
O6 C78 C77 107.3(2) . . ?
O7 C80 C81 109.6(2) . . ?
O8 C81 C80 108.4(3) . . ?
O8 C81 K1 46.47(13) . . ?
C80 C81 K1 82.65(17) . . ?
C2_1 O1_1 C1_1 109.0(7) . . ?
C3_1 O2_1 C4_1 110.1(6) . . ?
O1_1 C2_1 C3_1 107.1(7) . . ?
O2_1 C3_1 C2_1 109.3(6) . . ?
C1_2 C2_2 C3_2 112.8(5) . . ?
C2_2 C3_2 C3_2 114.4(6) . 3_556 ?
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
Sb1 Ga1 2.5826(4) . ?
Sb1 Sb2 2.7359(3) . ?
Sb2 Ga2 2.6052(4) . ?
Ga1 N5 1.886(2) . ?
Ga1 N1 2.004(2) . ?
Ga1 N2 2.027(2) . ?
Ga2 N6 1.881(2) . ?
Ga2 N3 2.038(2) . ?
Ga2 N4 2.038(2) . ?
K1 O8 2.732(2) . ?
K1 O5 2.757(2) . ?
K1 O4 2.762(2) . ?
K1 O1 2.763(2) . ?
K1 O2 2.791(2) . ?
K1 O3 2.794(2) . ?
K1 O7 2.794(2) . ?
K1 O6 2.920(2) . ?
K1 C63 3.372(3) . ?
K1 C68 3.477(3) . ?
K1 C81 3.511(3) . ?
K1 C73 3.531(3) . ?
O1 C63 1.368(4) . ?
O1 C69 1.439(3) . ?
O2 C71 1.422(4) . ?
O2 C70 1.424(4) . ?
O3 C72 1.422(4) . ?
O3 C73 1.426(4) . ?
O4 C74 1.422(4) . ?
O4 C75 1.423(4) . ?
O5 C76 1.423(4) . ?
O5 C77 1.431(4) . ?
O6 C68 1.366(4) . ?
O6 C78 1.434(3) . ?
O7 C79 1.421(4) . ?
O7 C80 1.421(4) . ?
O8 C82 1.419(4) . ?
O8 C81 1.426(4) . ?
N1 C1 1.329(3) . ?
N1 C6 1.449(3) . ?
N2 C3 1.325(3) . ?
N2 C18 1.446(3) . ?
N3 C30 1.331(4) . ?
N3 C35 1.439(4) . ?
N4 C32 1.334(4) . ?
N4 C47 1.445(4) . ?
N5 C59 1.434(4) . ?
N5 C60 1.443(4) . ?
N6 C61 1.438(4) . ?
N6 C62 1.445(4) . ?
C1 C2 1.399(4) . ?
C1 C4 1.509(4) . ?
C2 C3 1.403(4) . ?
C3 C5 1.516(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.407(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.507(4) . ?
C8 C9 1.377(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.395(4) . ?
C11 C15 1.516(4) . ?
C12 C14 1.531(5) . ?
C12 C13 1.537(4) . ?
C15 C16 1.527(4) . ?
C15 C17 1.528(4) . ?
C18 C23 1.406(4) . ?
C18 C19 1.412(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.514(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.394(4) . ?
C23 C27 1.528(4) . ?
C24 C26 1.530(5) . ?
C24 C25 1.534(5) . ?
C27 C29 1.527(4) . ?
C27 C28 1.538(4) . ?
C30 C31 1.402(4) . ?
C30 C33 1.511(4) . ?
C31 C32 1.398(4) . ?
C32 C34 1.517(4) . ?
C35 C36 1.406(4) . ?
C35 C40 1.414(4) . ?
C36 C37 1.393(4) . ?
C36 C41 1.527(4) . ?
C37 C38 1.382(4) . ?
C38 C39 1.375(5) . ?
C39 C40 1.397(4) . ?
C40 C44 1.522(4) . ?
C41 C43 1.516(5) . ?
C41 C42 1.534(5) . ?
C44 C46 1.522(4) . ?
C44 C45 1.534(4) . ?
C47 C52 1.405(4) . ?
C47 C48 1.410(4) . ?
C48 C49 1.392(5) . ?
C48 C53 1.518(4) . ?
C49 C50 1.379(5) . ?
C50 C51 1.390(5) . ?
C51 C52 1.390(4) . ?
C52 C56 1.522(4) . ?
C53 C55 1.530(4) . ?
C53 C54 1.534(4) . ?
C56 C57 1.530(5) . ?
C56 C58 1.533(4) . ?
C63 C64 1.379(4) . ?
C63 C68 1.407(4) . ?
C64 C65 1.396(5) . ?
C65 C66 1.378(5) . ?
C66 C67 1.396(5) . ?
C67 C68 1.388(4) . ?
C69 C70 1.503(4) . ?
C71 C72 1.493(5) . ?
C73 C74 1.498(5) . ?
C75 C76 1.503(5) . ?
C77 C78 1.498(5) . ?
C80 C81 1.500(4) . ?
O1_1 C2_1 1.458(10) . ?
O1_1 C1_1 1.462(9) . ?
O2_1 C3_1 1.427(8) . ?
O2_1 C4_1 1.441(8) . ?
C2_1 C3_1 1.523(11) . ?
C2_2 C1_2 1.473(8) . ?
C2_2 C3_2 1.505(8) . ?
C3_2 C3_2 1.550(11) 3_556 ?
