# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_mw_022_4m_sq

_database_code_depnum_ccdc_archive 'CCDC 2077932'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H145 Ga2 K N6 O10 Sb2'
_chemical_formula_weight         1881.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3507(10)
_cell_length_b                   17.6402(10)
_cell_length_c                   31.0106(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.619(3)
_cell_angle_gamma                90
_cell_volume                     10404.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9306
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.11

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            320168
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             31900
_reflns_number_gt                22902
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorderd solvent.
 The dimethoxy ethane shows rather large displacement ellipsoids. Reducing the
 occupancy to 50° yields ellipsiods of realistic size but significantly
 increases the R-values. No residual electron density maxima giving an alternate
 orientation could be found, thus the model with partial occupancy was
 discarded.
 SQUEEZE:
 The structure contains further highly disordered solvent - possibly n-hexane or 
 dimethoxy ethane. 
 The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46 
 (1990),194--201). Since the nature and amount of the solvent is
 not clear it was not included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+24.0495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31900
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_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
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 . . .


_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
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 ?

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 ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.109




####################################################################### 
# 
# 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_mw_022_16m_sq

_database_code_depnum_ccdc_archive 'CCDC 2080779'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H143 Bi2 Ga2 K N6 O8'
_chemical_formula_weight         2021.59

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'
Bi Bi -4.1077 10.2566 '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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.493(2)
_cell_length_b                   17.962(2)
_cell_length_c                   30.744(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.573(5)
_cell_angle_gamma                90
_cell_volume                     10546(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9450
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.76

_exptl_crystal_description       needle
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             4120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.920
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            338181
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32182
_reflns_number_gt                21665
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 Two ethyl groups are disordered over two positions. Their corresponding bond
 lengths and angle were restrained to be equal (SADI) and RIGU restraints were
 applied to their anisotropic displacememnt parameters. Due to their close
 proximity C65 and C65' were refined with common displacement parameters (EADP).
 The dimethoxy ethane ligand is disordered over two positions. All corresponding
 bond length and angle were restrained to be equal (SADI). The anisotropic
 displacement parameters of its atoms were refined with RIGU restraints.
 Two highly disordered solvent molecule (either n-hexane or dimethoxy
 ethane or a mixture of both, exact occupancy unknown) could not be modelled
 sufficiently. The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek,  \textit{Acta Cryst. A46}
 \textbf{(1990)}, 194--201). Since the nature and exact amount of the solvent is
 not clear it was not included in the sum formula.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+20.5495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32182
_refine_ls_number_parameters     1091
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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
Bi1_1 Bi 0.22004(2) 0.22802(2) 0.34374(2) 0.02881(4) Uani 1 1 d . . . . .
Bi2_1 Bi 0.28300(2) 0.33521(2) 0.29166(2) 0.02694(4) Uani 1 1 d . . . . .
Ga1_1 Ga 0.33331(2) 0.18100(2) 0.40290(2) 0.02380(9) Uani 1 1 d . . . . .
Ga2_1 Ga 0.16711(2) 0.37682(2) 0.23447(2) 0.02144(8) Uani 1 1 d . . . . .
N1_1 N 0.33216(18) 0.22557(18) 0.46439(10) 0.0268(7) Uani 1 1 d . . . . .
N2_1 N 0.32408(18) 0.07558(18) 0.42571(11) 0.0302(8) Uani 1 1 d . . . . .
N3_1 N 0.07694(16) 0.40800(17) 0.25248(10) 0.0232(7) Uani 1 1 d . . . . .
N4_1 N 0.18580(16) 0.48263(16) 0.21614(10) 0.0230(7) Uani 1 1 d . . . . .
N5_1 N 0.42850(18) 0.1825(2) 0.39820(11) 0.0322(8) Uani 1 1 d . . . . .
N6_1 N 0.13339(18) 0.32833(18) 0.17932(11) 0.0293(7) Uani 1 1 d . . . . .
C1_1 C 0.3589(2) 0.1878(2) 0.50117(13) 0.0293(9) Uani 1 1 d . . . . .
C2_1 C 0.3714(2) 0.1107(2) 0.50175(13) 0.0327(9) Uani 1 1 d . . . . .
H2_1 H 0.398435 0.091624 0.528602 0.039 Uiso 1 1 calc R U . . .
C3_1 C 0.3494(2) 0.0578(2) 0.46811(15) 0.0360(10) Uani 1 1 d . . . . .
C4_1 C 0.3780(3) 0.2265(3) 0.54573(13) 0.0377(10) Uani 1 1 d . . . . .
H4A_1 H 0.429072 0.229739 0.554694 0.057 Uiso 1 1 calc R U . . .
H4B_1 H 0.359307 0.198143 0.567976 0.057 Uiso 1 1 calc R U . . .
H4C_1 H 0.357995 0.276770 0.543344 0.057 Uiso 1 1 calc R U . . .
C5_1 C 0.3559(3) -0.0232(3) 0.48257(16) 0.0489(13) Uani 1 1 d . . . . .
H5A_1 H 0.315565 -0.051246 0.466521 0.073 Uiso 1 1 calc R U . . .
H5B_1 H 0.357325 -0.026376 0.514559 0.073 Uiso 1 1 calc R U . . .
H5C_1 H 0.399081 -0.044189 0.475955 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.3040(2) 0.2996(2) 0.46859(13) 0.0307(9) Uani 1 1 d . . . . .
C7_1 C 0.3417(2) 0.3640(2) 0.46186(13) 0.0333(10) Uani 1 1 d . . . . .
C8_1 C 0.3105(3) 0.4334(3) 0.46485(15) 0.0446(12) Uani 1 1 d . . . . .
H8_1 H 0.335167 0.477140 0.459739 0.054 Uiso 1 1 calc R U . . .
C9_1 C 0.2456(3) 0.4402(3) 0.47492(16) 0.0484(13) Uani 1 1 d . . . . .
H9_1 H 0.225967 0.488035 0.477361 0.058 Uiso 1 1 calc R U . . .
C10_1 C 0.2089(3) 0.3773(3) 0.48148(15) 0.0448(12) Uani 1 1 d . . . . .
H10_1 H 0.164070 0.382349 0.488848 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.2361(2) 0.3055(3) 0.47755(14) 0.0359(10) Uani 1 1 d . . . . .
C12_1 C 0.4154(3) 0.3603(3) 0.45354(15) 0.0386(10) Uani 1 1 d . . . . .
H12_1 H 0.425196 0.307599 0.446326 0.046 Uiso 1 1 calc R U . . .
C13_1 C 0.4688(3) 0.3831(3) 0.49518(16) 0.0496(13) Uani 1 1 d . . . . .
H13A_1 H 0.516325 0.376505 0.489819 0.074 Uiso 1 1 calc R U . . .
H13B_1 H 0.462585 0.351994 0.520269 0.074 Uiso 1 1 calc R U . . .
H13C_1 H 0.461645 0.435512 0.502033 0.074 Uiso 1 1 calc R U . . .
C14_1 C 0.4254(3) 0.4097(3) 0.41410(16) 0.0517(14) Uani 1 1 d . . . . .
H14A_1 H 0.388157 0.399064 0.388311 0.078 Uiso 1 1 calc R U . . .
H14B_1 H 0.470996 0.399133 0.406714 0.078 Uiso 1 1 calc R U . . .
H14C_1 H 0.423237 0.462284 0.422276 0.078 Uiso 1 1 calc R U . . .
C15_1 C 0.1918(2) 0.2380(3) 0.48403(14) 0.0389(11) Uani 1 1 d . . . . .
H15_1 H 0.216075 0.192815 0.475585 0.047 Uiso 1 1 calc R U . . .
C16_1 C 0.1841(3) 0.2283(4) 0.53238(17) 0.0624(16) Uani 1 1 d . . . . .
H16A_1 H 0.158921 0.271062 0.541303 0.094 Uiso 1 1 calc R U . . .
H16B_1 H 0.230560 0.224883 0.551641 0.094 Uiso 1 1 calc R U . . .
H16C_1 H 0.157744 0.182582 0.535096 0.094 Uiso 1 1 calc R U . . .
C17_1 C 0.1196(2) 0.2411(3) 0.45428(16) 0.0480(13) Uani 1 1 d . . . . .
H17A_1 H 0.124298 0.246302 0.423280 0.072 Uiso 1 1 calc R U . . .
H17B_1 H 0.093787 0.283829 0.462638 0.072 Uiso 1 1 calc R U . . .
H17C_1 H 0.094126 0.195143 0.457716 0.072 Uiso 1 1 calc R U . . .
C18_1 C 0.2923(2) 0.0169(2) 0.39603(14) 0.0351(10) Uani 1 1 d . . . . .
C19_1 C 0.3322(3) -0.0286(3) 0.37339(16) 0.0432(12) Uani 1 1 d . . . . .
C20_1 C 0.2983(3) -0.0861(3) 0.34653(18) 0.0535(14) Uani 1 1 d . . . . .
H20_1 H 0.324557 -0.116900 0.330783 0.064 Uiso 1 1 calc R U . . .
C21_1 C 0.2282(3) -0.0986(3) 0.34261(19) 0.0561(15) Uani 1 1 d . . . . .
H21_1 H 0.206506 -0.139082 0.325180 0.067 Uiso 1 1 calc R U . . .
C22_1 C 0.1889(3) -0.0529(3) 0.36383(17) 0.0479(12) Uani 1 1 d . . . . .
H22_1 H 0.140102 -0.061774 0.360474 0.058 Uiso 1 1 calc R U . . .
C23_1 C 0.2194(3) 0.0069(2) 0.39042(14) 0.0371(10) Uani 1 1 d . . . . .
C24_1 C 0.4105(3) -0.0190(3) 0.3771(2) 0.0628(17) Uani 1 1 d . . . . .
H24_1 H 0.426414 0.022233 0.398622 0.075 Uiso 1 1 calc R U . . .
C25_1 C 0.4519(4) -0.0906(5) 0.3948(3) 0.101(3) Uani 1 1 d . . . . .
H25A_1 H 0.437989 -0.131482 0.373811 0.152 Uiso 1 1 calc R U . . .
H25B_1 H 0.441536 -0.103951 0.423719 0.152 Uiso 1 1 calc R U . . .
H25C_1 H 0.502203 -0.081286 0.398057 0.152 Uiso 1 1 calc R U . . .
C26_1 C 0.4281(3) 0.0027(4) 0.3326(2) 0.0719(19) Uani 1 1 d . . . . .
H26A_1 H 0.410683 -0.035633 0.310488 0.108 Uiso 1 1 calc R U . . .
H26B_1 H 0.479006 0.007242 0.335941 0.108 Uiso 1 1 calc R U . . .
H26C_1 H 0.406006 0.050509 0.322859 0.108 Uiso 1 1 calc R U . . .
C27_1 C 0.1738(2) 0.0565(3) 0.41336(15) 0.0406(11) Uani 1 1 d . . . . .
H27_1 H 0.197067 0.106278 0.417910 0.049 Uiso 1 1 calc R U . . .
C28_1 C 0.1687(3) 0.0265(4) 0.45917(18) 0.0622(16) Uani 1 1 d . . . . .
H28A_1 H 0.151261 -0.024778 0.456298 0.093 Uiso 1 1 calc R U . . .
H28B_1 H 0.136421 0.057634 0.471909 0.093 Uiso 1 1 calc R U . . .
H28C_1 H 0.215117 0.027528 0.478647 0.093 Uiso 1 1 calc R U . . .
C29_1 C 0.1010(3) 0.0684(3) 0.38490(17) 0.0470(12) Uani 1 1 d . . . . .
H29A_1 H 0.105342 0.089682 0.356210 0.071 Uiso 1 1 calc R U . . .
H29B_1 H 0.074552 0.102698 0.400105 0.071 Uiso 1 1 calc R U . . .
H29C_1 H 0.076444 0.020640 0.380105 0.071 Uiso 1 1 calc R U . . .
C30_1 C 0.03896(19) 0.4635(2) 0.23064(12) 0.0238(8) Uani 1 1 d . . . . .
C31_1 C 0.0636(2) 0.5133(2) 0.20228(13) 0.0252(8) Uani 1 1 d . . . . .
H31_1 H 0.028852 0.541796 0.183314 0.030 Uiso 1 1 calc R U . . .
C32_1 C 0.1328(2) 0.5265(2) 0.19825(12) 0.0243(8) Uani 1 1 d . . . . .
C33_1 C -0.0351(2) 0.4769(2) 0.23697(14) 0.0304(9) Uani 1 1 d . . . . .
H33A_1 H -0.061414 0.503808 0.211240 0.046 Uiso 1 1 calc R U . . .
H33B_1 H -0.033898 0.506481 0.263882 0.046 Uiso 1 1 calc R U . . .
H33C_1 H -0.057830 0.429000 0.239879 0.046 Uiso 1 1 calc R U . . .
C34_1 C 0.1460(2) 0.5954(2) 0.17239(15) 0.0328(9) Uani 1 1 d . . . . .
H34A_1 H 0.164033 0.580404 0.146165 0.049 Uiso 1 1 calc R U . . .
H34B_1 H 0.180337 0.627330 0.191312 0.049 Uiso 1 1 calc R U . . .
H34C_1 H 0.102021 0.622810 0.163017 0.049 Uiso 1 1 calc R U . . .
C35_1 C 0.0503(2) 0.3717(2) 0.28804(13) 0.0271(8) Uani 1 1 d . . . . .
C36_1 C 0.0214(2) 0.3002(2) 0.28200(15) 0.0338(10) Uani 1 1 d . . . . .
C37_1 C -0.0031(2) 0.2672(3) 0.31724(17) 0.0428(12) Uani 1 1 d . . . . .
H37_1 H -0.022841 0.218689 0.313663 0.051 Uiso 1 1 calc R U . . .
C38_1 C 0.0009(2) 0.3040(3) 0.35712(18) 0.0468(13) Uani 1 1 d . . . . .
H38_1 H -0.016263 0.280857 0.380578 0.056 Uiso 1 1 calc R U . . .
C39_1 C 0.0298(2) 0.3743(3) 0.36300(16) 0.0408(11) Uani 1 1 d . . . . .
H39_1 H 0.032510 0.399285 0.390525 0.049 Uiso 1 1 calc R U . . .
C40_1 C 0.0553(2) 0.4091(3) 0.32866(14) 0.0329(9) Uani 1 1 d . . . . .
C41_1 C 0.0133(2) 0.2589(2) 0.23858(16) 0.0369(10) Uani 1 1 d . . . . .
H41_1 H 0.047212 0.280698 0.221601 0.044 Uiso 1 1 calc R U . . .
C42_1 C -0.0606(3) 0.2683(3) 0.21055(18) 0.0517(13) Uani 1 1 d . . . . .
H42A_1 H -0.070116 0.321354 0.204660 0.078 Uiso 1 1 calc R U . . .
H42B_1 H -0.094849 0.247944 0.226693 0.078 Uiso 1 1 calc R U . . .
H42C_1 H -0.063996 0.241765 0.182355 0.078 Uiso 1 1 calc R U . . .
C43_1 C 0.0303(3) 0.1751(3) 0.2456(2) 0.0603(16) Uani 1 1 d . . . . .
H43A_1 H -0.006177 0.151066 0.258433 0.090 Uiso 1 1 calc R U . . .
H43B_1 H 0.075711 0.169225 0.265719 0.090 Uiso 1 1 calc R U . . .
H43C_1 H 0.031938 0.151956 0.216926 0.090 Uiso 1 1 calc R U . . .
C44_1 C 0.0889(2) 0.4859(3) 0.33828(14) 0.0369(10) Uani 1 1 d . . . . .
H44_1 H 0.100650 0.505759 0.310270 0.044 Uiso 1 1 calc R U . . .
C45_1 C 0.0405(3) 0.5419(3) 0.35517(18) 0.0521(13) Uani 1 1 d . . . . .
H45A_1 H -0.004964 0.543036 0.334664 0.078 Uiso 1 1 calc R U . . .
H45B_1 H 0.061730 0.591571 0.356903 0.078 Uiso 1 1 calc R U . . .
H45C_1 H 0.034045 0.526789 0.384707 0.078 Uiso 1 1 calc R U . . .
C46_1 C 0.1566(3) 0.4775(3) 0.37274(17) 0.0503(13) Uani 1 1 d . . . . .
H46A_1 H 0.188793 0.444699 0.361061 0.076 Uiso 1 1 calc R U . . .
H46B_1 H 0.146133 0.455933 0.399956 0.076 Uiso 1 1 calc R U . . .
H46C_1 H 0.178339 0.526477 0.379341 0.076 Uiso 1 1 calc R U . . .
C47_1 C 0.2561(2) 0.5101(2) 0.21868(13) 0.0249(8) Uani 1 1 d . . . . .
C48_1 C 0.2930(2) 0.4949(2) 0.18467(14) 0.0299(9) Uani 1 1 d . . . . .
C49_1 C 0.3583(2) 0.5284(2) 0.18755(16) 0.0360(10) Uani 1 1 d . . . . .
H49_1 H 0.383531 0.519799 0.164615 0.043 Uiso 1 1 calc R U . . .
C50_1 C 0.3872(2) 0.5734(2) 0.22266(17) 0.0397(11) Uani 1 1 d . . . . .
H50_1 H 0.430963 0.597112 0.223344 0.048 Uiso 1 1 calc R U . . .
C51_1 C 0.3520(2) 0.5837(2) 0.25678(16) 0.0367(10) Uani 1 1 d . . . . .
H51_1 H 0.372696 0.613555 0.281437 0.044 Uiso 1 1 calc R U . . .
C52_1 C 0.2870(2) 0.5517(2) 0.25614(14) 0.0286(9) Uani 1 1 d . . . . .
C53_1 C 0.2667(3) 0.4419(3) 0.14720(15) 0.0401(11) Uani 1 1 d . . . . .
H53_1 H 0.219592 0.423604 0.150653 0.048 Uiso 1 1 calc R U . . .
C54_1 C 0.2584(3) 0.4775(4) 0.10113(17) 0.0619(16) Uani 1 1 d . . . . .
H54A_1 H 0.240114 0.440479 0.078328 0.093 Uiso 1 1 calc R U . . .
H54B_1 H 0.304074 0.495286 0.096749 0.093 Uiso 1 1 calc R U . . .
H54C_1 H 0.225799 0.519483 0.098866 0.093 Uiso 1 1 calc R U . . .
C55_1 C 0.3162(3) 0.3738(3) 0.15072(18) 0.0537(14) Uani 1 1 d . . . . .
H55A_1 H 0.296741 0.337278 0.127905 0.081 Uiso 1 1 calc R U . . .
H55B_1 H 0.320787 0.351177 0.180162 0.081 Uiso 1 1 calc R U . . .
H55C_1 H 0.362310 0.390005 0.146332 0.081 Uiso 1 1 calc R U . . .
C56_1 C 0.2511(2) 0.5608(2) 0.29591(14) 0.0337(9) Uani 1 1 d . . . . .
H56_1 H 0.219570 0.516999 0.296052 0.040 Uiso 1 1 calc R U . . .
C57_1 C 0.2061(3) 0.6304(3) 0.29301(18) 0.0507(13) Uani 1 1 d . . . . .
H57A_1 H 0.235569 0.674538 0.292949 0.076 Uiso 1 1 calc R U . . .
H57B_1 H 0.183227 0.632343 0.318614 0.076 Uiso 1 1 calc R U . . .
H57C_1 H 0.170384 0.629056 0.265578 0.076 Uiso 1 1 calc R U . . .
C58_1 C 0.3038(3) 0.5604(3) 0.33972(16) 0.0463(12) Uani 1 1 d . . . . .
H58A_1 H 0.332191 0.514964 0.341749 0.069 Uiso 1 1 calc R U . . .
H58B_1 H 0.278876 0.561759 0.364384 0.069 Uiso 1 1 calc R U . . .
H58C_1 H 0.334357 0.604018 0.341237 0.069 Uiso 1 1 calc R U . . .
C59_1 C 0.4509(2) 0.2325(2) 0.36658(15) 0.0348(10) Uani 1 1 d . . . . .
H59A_1 H 0.483855 0.269263 0.383310 0.042 Uiso 1 1 calc R U . . .
H59B_1 H 0.409469 0.260297 0.350761 0.042 Uiso 1 1 calc R U . . .
C60_1 C 0.4860(3) 0.1957(3) 0.33226(17) 0.0498(13) Uani 1 1 d . . . . .
H60A_1 H 0.452053 0.164132 0.312747 0.075 Uiso 1 1 calc R U . . .
H60B_1 H 0.525299 0.165094 0.347348 0.075 Uiso 1 1 calc R U . . .
H60C_1 H 0.503408 0.234069 0.314552 0.075 Uiso 1 1 calc R U . . .
C61_1 C 0.4858(2) 0.1475(3) 0.42940(15) 0.0395(11) Uani 1 1 d . . . . .
H61A_1 H 0.518780 0.125792 0.412195 0.047 Uiso 1 1 calc R U . . .
H61B_1 H 0.466261 0.105817 0.444126 0.047 Uiso 1 1 calc R U . . .
C62_1 C 0.5275(3) 0.1975(3) 0.46542(18) 0.0507(13) Uani 1 1 d . . . . .
H62A_1 H 0.545017 0.240846 0.451578 0.076 Uiso 1 1 calc R U . . .
H62B_1 H 0.567125 0.169595 0.482462 0.076 Uiso 1 1 calc R U . . .
H62C_1 H 0.497157 0.214317 0.485309 0.076 Uiso 1 1 calc R U . . .
C63_1 C 0.0676(4) 0.3453(4) 0.1493(2) 0.0317(18) Uani 0.654(10) 1 d D . P A 3
H63A_1 H 0.036811 0.371759 0.166136 0.038 Uiso 0.654(10) 1 calc R U P A 3
H63B_1 H 0.044273 0.297803 0.138642 0.038 Uiso 0.654(10) 1 calc R U P A 3
C64_1 C 0.0741(4) 0.3922(5) 0.1091(2) 0.047(2) Uani 0.654(10) 1 d D . P A 3
H64A_1 H 0.104913 0.366972 0.092235 0.071 Uiso 0.654(10) 1 calc R U P A 3
H64B_1 H 0.093826 0.440909 0.119039 0.071 Uiso 0.654(10) 1 calc R U P A 3
H64C_1 H 0.027678 0.398899 0.090157 0.071 Uiso 0.654(10) 1 calc R U P A 3
C63'_1 C 0.0955(7) 0.3677(8) 0.1381(5) 0.035(4) Uani 0.346(10) 1 d D . P A 4
H63C_1 H 0.113167 0.348223 0.112297 0.042 Uiso 0.346(10) 1 calc R U P A 4
H63D_1 H 0.107375 0.421324 0.140886 0.042 Uiso 0.346(10) 1 calc R U P A 4
C64'_1 C 0.0154(6) 0.3599(9) 0.1285(5) 0.045(4) Uani 0.346(10) 1 d D . P A 4
H64D_1 H -0.004819 0.390824 0.102815 0.068 Uiso 0.346(10) 1 calc R U P A 4
H64E_1 H -0.002662 0.376212 0.154420 0.068 Uiso 0.346(10) 1 calc R U P A 4
H64F_1 H 0.002665 0.307732 0.121965 0.068 Uiso 0.346(10) 1 calc R U P A 4
C65_1 C 0.1710(15) 0.2689(11) 0.1655(9) 0.042(2) Uani 0.67(3) 1 d D . P A 5
H65A_1 H 0.218629 0.268546 0.184219 0.051 Uiso 0.67(3) 1 calc R U P A 5
H65B_1 H 0.175969 0.278655 0.134572 0.051 Uiso 0.67(3) 1 calc R U P A 5
C66_1 C 0.1396(7) 0.1919(5) 0.1672(8) 0.086(5) Uani 0.67(3) 1 d D . P A 5
H66A_1 H 0.089258 0.193839 0.154655 0.129 Uiso 0.67(3) 1 calc R U P A 5
H66B_1 H 0.147050 0.174989 0.198056 0.129 Uiso 0.67(3) 1 calc R U P A 5
H66C_1 H 0.162195 0.157175 0.149856 0.129 Uiso 0.67(3) 1 calc R U P A 5
C65'_1 C 0.164(3) 0.257(3) 0.1672(19) 0.042(2) Uani 0.33(3) 1 d D . P A 6
H65C_1 H 0.189744 0.232865 0.194624 0.051 Uiso 0.33(3) 1 calc R U P A 6
H65D_1 H 0.199069 0.268809 0.148579 0.051 Uiso 0.33(3) 1 calc R U P A 6
C66'_1 C 0.1101(14) 0.2031(10) 0.1421(7) 0.047(5) Uani 0.33(3) 1 d D . P A 6
H66D_1 H 0.088191 0.224812 0.113405 0.071 Uiso 0.33(3) 1 calc R U P A 6
H66E_1 H 0.074264 0.193386 0.159567 0.071 Uiso 0.33(3) 1 calc R U P A 6
H66F_1 H 0.133180 0.156216 0.137083 0.071 Uiso 0.33(3) 1 calc R U P A 6
K1_2 K 0.66682(5) 0.45430(6) 0.31470(3) 0.0357(2) Uani 1 1 d . . . . .
O1_2 O 0.62029(16) 0.59742(17) 0.27586(12) 0.0425(8) Uani 1 1 d . . . . .
O2_2 O 0.75834(17) 0.5491(2) 0.28719(12) 0.0514(9) Uani 1 1 d . . . . .
O3_2 O 0.80209(19) 0.4045(2) 0.32027(13) 0.0587(10) Uani 1 1 d . . . . .
O4_2 O 0.6902(2) 0.32421(19) 0.27062(15) 0.0637(11) Uani 1 1 d . . . . .
O5_2 O 0.55488(19) 0.35806(19) 0.28186(12) 0.0507(9) Uani 1 1 d . . . . .
O6_2 O 0.53305(16) 0.50467(19) 0.29727(11) 0.0453(8) Uani 1 1 d . . . . .
C1_2 C 0.5765(3) 0.6264(3) 0.30198(18) 0.0485(13) Uani 1 1 d . . . . .
C2_2 C 0.5312(3) 0.5747(3) 0.31536(17) 0.0494(13) Uani 1 1 d . . . . .
C3_2 C 0.4898(3) 0.5951(5) 0.3448(2) 0.074(2) Uani 1 1 d . . . . .
H3_2 H 0.460558 0.559640 0.355044 0.088 Uiso 1 1 calc R U . . .
C4_2 C 0.4915(4) 0.6687(6) 0.3592(3) 0.104(3) Uani 1 1 d . . . . .
H4_2 H 0.462622 0.683269 0.379175 0.125 Uiso 1 1 calc R U . . .
C5_2 C 0.5334(4) 0.7199(5) 0.3453(3) 0.102(3) Uani 1 1 d . . . . .
H5_2 H 0.533318 0.769974 0.355230 0.122 Uiso 1 1 calc R U . . .
C6_2 C 0.5766(3) 0.6989(3) 0.3162(2) 0.076(2) Uani 1 1 d . . . . .
H6_2 H 0.605995 0.734648 0.306382 0.091 Uiso 1 1 calc R U . . .
C7_2 C 0.6746(3) 0.6443(3) 0.2662(2) 0.0623(17) Uani 1 1 d . . . . .
H7A_2 H 0.696309 0.672742 0.293029 0.075 Uiso 1 1 calc R U . . .
H7AB_2 H 0.654849 0.680224 0.242553 0.075 Uiso 1 1 calc R U . . .
C8_2 C 0.7279(3) 0.5974(4) 0.2515(2) 0.0629(17) Uani 1 1 d . . . . .
H8A_2 H 0.705890 0.567667 0.225271 0.075 Uiso 1 1 calc R U . . .
H8AB_2 H 0.764560 0.629222 0.242985 0.075 Uiso 1 1 calc R U . . .
C9_2 C 0.8221(3) 0.5164(4) 0.2810(2) 0.0624(17) Uani 1 1 d . . . . .
H9A_2 H 0.857255 0.555626 0.279439 0.075 Uiso 1 1 calc R U . . .
H9AB_2 H 0.814266 0.487640 0.252984 0.075 Uiso 1 1 calc R U . . .
C10_2 C 0.8478(3) 0.4657(4) 0.3200(2) 0.0613(16) Uani 1 1 d . . . . .
H10A_2 H 0.895138 0.447188 0.318582 0.074 Uiso 1 1 calc R U . . .
H10B_2 H 0.851380 0.494253 0.347937 0.074 Uiso 1 1 calc R U . . .
C11_2 C 0.8122(4) 0.3475(4) 0.2902(2) 0.080(2) Uani 1 1 d . . . . .
H11A_2 H 0.858901 0.324482 0.299946 0.096 Uiso 1 1 calc R U . . .
H11B_2 H 0.809326 0.368486 0.260146 0.096 Uiso 1 1 calc R U . . .
C12_2 C 0.7554(4) 0.2900(4) 0.2897(3) 0.090(2) Uani 1 1 d . . . . .
H12A_2 H 0.763757 0.246354 0.271776 0.109 Uiso 1 1 calc R U . . .
H12B_2 H 0.754923 0.273021 0.320241 0.109 Uiso 1 1 calc R U . . .
C13_2 C 0.6351(4) 0.2703(3) 0.2634(3) 0.089(2) Uani 1 1 d . . . . .
H13A_2 H 0.634067 0.243377 0.291304 0.107 Uiso 1 1 calc R U . . .
H13B_2 H 0.643059 0.233679 0.240846 0.107 Uiso 1 1 calc R U . . .
C14_2 C 0.5682(4) 0.3089(3) 0.2479(2) 0.074(2) Uani 1 1 d . . . . .
H14A_2 H 0.570158 0.337713 0.220686 0.089 Uiso 1 1 calc R U . . .
H14B_2 H 0.529879 0.272084 0.240590 0.089 Uiso 1 1 calc R U . . .
C15_2 C 0.4873(3) 0.3889(3) 0.2720(2) 0.0573(15) Uani 1 1 d . . . . .
H15A_2 H 0.451963 0.349986 0.273542 0.069 Uiso 1 1 calc R U . . .
H15B_2 H 0.477921 0.409882 0.241579 0.069 Uiso 1 1 calc R U . . .
C16_2 C 0.4833(3) 0.4478(3) 0.30446(19) 0.0520(14) Uani 1 1 d . . . . .
H16A_2 H 0.435327 0.468670 0.299752 0.062 Uiso 1 1 calc R U . . .
H16B_2 H 0.495820 0.428041 0.335084 0.062 Uiso 1 1 calc R U . . .
O2_3 O 0.6221(5) 0.4212(6) 0.3922(2) 0.045(3) Uani 0.438(11) 1 d D . P B 1
O1_3 O 0.6975(5) 0.5529(5) 0.3887(3) 0.040(2) Uani 0.438(11) 1 d D . P B 1
C1_3 C 0.7250(7) 0.6256(6) 0.3887(4) 0.043(3) Uani 0.438(11) 1 d D . P B 1
H1A_3 H 0.755492 0.628572 0.367028 0.064 Uiso 0.438(11) 1 calc R U P B 1
H1B_3 H 0.752120 0.637330 0.418358 0.064 Uiso 0.438(11) 1 calc R U P B 1
H1C_3 H 0.686519 0.661293 0.380806 0.064 Uiso 0.438(11) 1 calc R U P B 1
C2_3 C 0.6487(5) 0.5464(7) 0.4175(4) 0.044(3) Uani 0.438(11) 1 d D . P B 1
H2A_3 H 0.601517 0.562200 0.401981 0.052 Uiso 0.438(11) 1 calc R U P B 1
H2AB_3 H 0.663336 0.578280 0.444058 0.052 Uiso 0.438(11) 1 calc R U P B 1
C3_3 C 0.6478(11) 0.4636(9) 0.4314(4) 0.042(4) Uani 0.438(11) 1 d D . P B 1
H3A_3 H 0.695592 0.447050 0.445311 0.050 Uiso 0.438(11) 1 calc R U P B 1
H3AB_3 H 0.616993 0.456836 0.453061 0.050 Uiso 0.438(11) 1 calc R U P B 1
C4_3 C 0.6308(11) 0.3438(7) 0.4024(5) 0.067(5) Uani 0.438(11) 1 d D . P B 1
H4A_3 H 0.613854 0.314502 0.375502 0.100 Uiso 0.438(11) 1 calc R U P B 1
H4B_3 H 0.604097 0.330652 0.425092 0.100 Uiso 0.438(11) 1 calc R U P B 1
H4C_3 H 0.680558 0.333108 0.413561 0.100 Uiso 0.438(11) 1 calc R U P B 1
C1_4 C 0.6947(7) 0.5947(7) 0.4001(4) 0.070(4) Uani 0.562(11) 1 d D . P B 2
H1A_4 H 0.648447 0.618053 0.392443 0.106 Uiso 0.562(11) 1 calc R U P B 2
H1B_4 H 0.724367 0.613179 0.380246 0.106 Uiso 0.562(11) 1 calc R U P B 2
H1C_4 H 0.716313 0.606843 0.430901 0.106 Uiso 0.562(11) 1 calc R U P B 2
O2_4 O 0.6369(6) 0.3678(6) 0.3867(3) 0.071(3) Uani 0.562(11) 1 d D . P B 2
C2_4 C 0.6426(10) 0.4862(8) 0.4227(4) 0.069(5) Uani 0.562(11) 1 d D . P B 2
H2A_4 H 0.593029 0.495660 0.408806 0.083 Uiso 0.562(11) 1 calc R U P B 2
H2AB_4 H 0.652560 0.510615 0.452196 0.083 Uiso 0.562(11) 1 calc R U P B 2
O1_4 O 0.6874(5) 0.5158(6) 0.3955(3) 0.065(3) Uani 0.562(11) 1 d D . P B 2
C3_4 C 0.6557(7) 0.4019(8) 0.4280(3) 0.077(4) Uani 0.562(11) 1 d D . P B 2
H3A_4 H 0.705801 0.392526 0.440584 0.093 Uiso 0.562(11) 1 calc R U P B 2
H3AB_4 H 0.627658 0.381049 0.448611 0.093 Uiso 0.562(11) 1 calc R U P B 2
C4_4 C 0.6587(9) 0.2907(7) 0.3892(5) 0.103(5) Uani 0.562(11) 1 d D . P B 2
H4A_4 H 0.634512 0.264172 0.362654 0.154 Uiso 0.562(11) 1 calc R U P B 2
H4B_4 H 0.646926 0.267669 0.415671 0.154 Uiso 0.562(11) 1 calc R U P B 2
H4C_4 H 0.709396 0.287887 0.390993 0.154 Uiso 0.562(11) 1 calc R U P B 2
C1_5 C 0.8578(5) 0.4422(7) 0.4442(3) 0.152(5) Uani 1 1 d . . . . .
H1A_5 H 0.846303 0.408582 0.418649 0.182 Uiso 1 1 calc R U . . .
H1B_5 H 0.831952 0.488924 0.437480 0.182 Uiso 1 1 calc R U . . .
H1C_5 H 0.844901 0.418754 0.470176 0.182 Uiso 1 1 calc R U . . .
C2_5 C 0.9291(5) 0.4568(7) 0.4530(3) 0.125(4) Uani 1 1 d . . . . .
H2A_5 H 0.939835 0.484506 0.427360 0.151 Uiso 1 1 calc R U . . .
H2B_5 H 0.953808 0.408392 0.454197 0.151 Uiso 1 1 calc R U . . .
C3_5 C 0.9604(4) 0.4989(6) 0.4940(3) 0.112(3) Uani 1 1 d . . . . .
H3A_5 H 0.942916 0.476857 0.519189 0.134 Uiso 1 1 calc R U . . .
H3AB_5 H 0.942975 0.550761 0.490423 0.134 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
Bi1_1 Ga1_1 2.6992(5) . ?
Bi1_1 Bi2_1 2.9266(3) . ?
Bi2_1 Ga2_1 2.6759(5) . ?
Ga1_1 N5_1 1.890(4) . ?
Ga1_1 N2_1 2.040(3) . ?
Ga1_1 N1_1 2.057(3) . ?
Ga2_1 N6_1 1.902(3) . ?
Ga2_1 N3_1 2.025(3) . ?
Ga2_1 N4_1 2.036(3) . ?
N1_1 C1_1 1.332(5) . ?
N1_1 C6_1 1.455(5) . ?
N2_1 C3_1 1.336(5) . ?
N2_1 C18_1 1.449(5) . ?
N3_1 C30_1 1.339(5) . ?
N3_1 C35_1 1.455(5) . ?
N4_1 C32_1 1.328(5) . ?
N4_1 C47_1 1.443(5) . ?
N5_1 C59_1 1.454(5) . ?
N5_1 C61_1 1.461(5) . ?
N6_1 C65_1 1.41(3) . ?
N6_1 C63_1 1.455(8) . ?
N6_1 C65'_1 1.49(7) . ?
N6_1 C63'_1 1.509(15) . ?
C1_1 C2_1 1.406(6) . ?
C1_1 C4_1 1.515(6) . ?
C2_1 C3_1 1.406(6) . ?
C3_1 C5_1 1.520(6) . ?
C6_1 C11_1 1.408(6) . ?
C6_1 C7_1 1.408(6) . ?
C7_1 C8_1 1.399(6) . ?
C7_1 C12_1 1.509(7) . ?
C8_1 C9_1 1.368(7) . ?
C9_1 C10_1 1.373(7) . ?
C10_1 C11_1 1.409(6) . ?
C11_1 C15_1 1.524(7) . ?
C12_1 C13_1 1.535(6) . ?
C12_1 C14_1 1.546(6) . ?
C15_1 C17_1 1.518(6) . ?
C15_1 C16_1 1.534(6) . ?
C18_1 C19_1 1.404(6) . ?
C18_1 C23_1 1.409(6) . ?
C19_1 C20_1 1.403(6) . ?
C19_1 C24_1 1.517(7) . ?
C20_1 C21_1 1.367(8) . ?
C21_1 C22_1 1.373(8) . ?
C22_1 C23_1 1.406(6) . ?
C23_1 C27_1 1.527(7) . ?
C24_1 C26_1 1.526(9) . ?
C24_1 C25_1 1.558(9) . ?
C27_1 C29_1 1.525(7) . ?
C27_1 C28_1 1.529(7) . ?
C30_1 C31_1 1.399(5) . ?
C30_1 C33_1 1.513(5) . ?
C31_1 C32_1 1.399(5) . ?
C32_1 C34_1 1.520(5) . ?
C35_1 C36_1 1.401(6) . ?
C35_1 C40_1 1.404(6) . ?
C36_1 C37_1 1.400(6) . ?
C36_1 C41_1 1.507(7) . ?
C37_1 C38_1 1.381(7) . ?
C38_1 C39_1 1.380(7) . ?
C39_1 C40_1 1.400(6) . ?
C40_1 C44_1 1.531(6) . ?
C41_1 C42_1 1.532(6) . ?
C41_1 C43_1 1.547(6) . ?
C44_1 C46_1 1.524(6) . ?
C44_1 C45_1 1.539(7) . ?
C47_1 C52_1 1.404(6) . ?
C47_1 C48_1 1.410(5) . ?
C48_1 C49_1 1.393(6) . ?
C48_1 C53_1 1.504(6) . ?
C49_1 C50_1 1.376(7) . ?
C50_1 C51_1 1.377(6) . ?
C51_1 C52_1 1.387(6) . ?
C52_1 C56_1 1.534(6) . ?
C53_1 C54_1 1.533(7) . ?
C53_1 C55_1 1.547(7) . ?
C56_1 C57_1 1.519(6) . ?
C56_1 C58_1 1.521(6) . ?
C59_1 C60_1 1.520(6) . ?
C61_1 C62_1 1.528(7) . ?
C63_1 C64_1 1.521(9) . ?
C63'_1 C64'_1 1.535(13) . ?
C65_1 C66_1 1.517(13) . ?
C65'_1 C66'_1 1.529(17) . ?
K1_2 O1_4 2.673(8) . ?
K1_2 O6_2 2.710(3) . ?
K1_2 O2_2 2.721(3) . ?
K1_2 O3_2 2.757(4) . ?
K1_2 O2_3 2.762(8) . ?
K1_2 O4_2 2.784(4) . ?
K1_2 O5_2 2.808(3) . ?
K1_2 O1_3 2.851(10) . ?
K1_2 O2_4 2.858(9) . ?
K1_2 O1_2 2.902(3) . ?
K1_2 C2_2 3.419(5) . ?
K1_2 C2_4 3.494(11) . ?
O1_2 C1_2 1.385(6) . ?
O1_2 C7_2 1.431(6) . ?
O2_2 C9_2 1.422(6) . ?
O2_2 C8_2 1.432(6) . ?
O3_2 C10_2 1.417(7) . ?
O3_2 C11_2 1.418(7) . ?
O4_2 C12_2 1.426(8) . ?
O4_2 C13_2 1.430(7) . ?
O5_2 C15_2 1.404(6) . ?
O5_2 C14_2 1.430(7) . ?
O6_2 C2_2 1.378(6) . ?
O6_2 C16_2 1.456(6) . ?
C1_2 C6_2 1.373(7) . ?
C1_2 C2_2 1.400(8) . ?
C2_2 C3_2 1.377(7) . ?
C3_2 C4_2 1.391(11) . ?
C4_2 C5_2 1.355(13) . ?
C5_2 C6_2 1.397(11) . ?
C7_2 C8_2 1.476(8) . ?
C9_2 C10_2 1.509(8) . ?
C11_2 C12_2 1.512(10) . ?
C13_2 C14_2 1.469(10) . ?
C15_2 C16_2 1.468(8) . ?
O2_3 C3_3 1.427(13) . ?
O2_3 C4_3 1.428(12) . ?
O1_3 C1_3 1.412(10) . ?
O1_3 C2_3 1.427(10) . ?
C2_3 C3_3 1.548(18) . ?
C1_4 O1_4 1.428(10) . ?
O2_4 C3_4 1.393(10) . ?
O2_4 C4_4 1.446(11) . ?
C2_4 O1_4 1.429(12) . ?
C2_4 C3_4 1.538(19) . ?
C1_5 C2_5 1.387(11) . ?
C2_5 C3_5 1.490(12) . ?
C3_5 C3_5 1.515(15) 3_766 ?

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_1 Bi1_1 Bi2_1 101.438(13) . . ?
Ga2_1 Bi2_1 Bi1_1 98.732(12) . . ?
N5_1 Ga1_1 N2_1 101.27(15) . . ?
N5_1 Ga1_1 N1_1 104.86(15) . . ?
N2_1 Ga1_1 N1_1 91.56(13) . . ?
N5_1 Ga1_1 Bi1_1 128.83(10) . . ?
N2_1 Ga1_1 Bi1_1 113.92(10) . . ?
N1_1 Ga1_1 Bi1_1 109.83(9) . . ?
N6_1 Ga2_1 N3_1 101.93(14) . . ?
N6_1 Ga2_1 N4_1 103.29(14) . . ?
N3_1 Ga2_1 N4_1 91.76(12) . . ?
N6_1 Ga2_1 Bi2_1 123.58(10) . . ?
N3_1 Ga2_1 Bi2_1 124.21(9) . . ?
N4_1 Ga2_1 Bi2_1 105.56(9) . . ?
C1_1 N1_1 C6_1 118.7(3) . . ?
C1_1 N1_1 Ga1_1 120.5(3) . . ?
C6_1 N1_1 Ga1_1 120.8(2) . . ?
C3_1 N2_1 C18_1 117.9(3) . . ?
C3_1 N2_1 Ga1_1 121.1(3) . . ?
C18_1 N2_1 Ga1_1 121.0(3) . . ?
C30_1 N3_1 C35_1 117.7(3) . . ?
C30_1 N3_1 Ga2_1 119.5(2) . . ?
C35_1 N3_1 Ga2_1 122.8(2) . . ?
C32_1 N4_1 C47_1 118.1(3) . . ?
C32_1 N4_1 Ga2_1 120.1(2) . . ?
C47_1 N4_1 Ga2_1 121.6(2) . . ?
C59_1 N5_1 C61_1 114.4(4) . . ?
C59_1 N5_1 Ga1_1 119.4(3) . . ?
C61_1 N5_1 Ga1_1 125.2(3) . . ?
C65_1 N6_1 Ga2_1 120.6(9) . . ?
C63_1 N6_1 Ga2_1 125.0(3) . . ?
C65'_1 N6_1 Ga2_1 122.0(18) . . ?
C63'_1 N6_1 Ga2_1 123.9(6) . . ?
N1_1 C1_1 C2_1 123.4(4) . . ?
N1_1 C1_1 C4_1 121.1(4) . . ?
C2_1 C1_1 C4_1 115.5(4) . . ?
C1_1 C2_1 C3_1 129.0(4) . . ?
N2_1 C3_1 C2_1 123.7(4) . . ?
N2_1 C3_1 C5_1 120.4(4) . . ?
C2_1 C3_1 C5_1 115.9(4) . . ?
C11_1 C6_1 C7_1 120.4(4) . . ?
C11_1 C6_1 N1_1 118.2(4) . . ?
C7_1 C6_1 N1_1 121.3(4) . . ?
C8_1 C7_1 C6_1 118.4(4) . . ?
C8_1 C7_1 C12_1 119.4(4) . . ?
C6_1 C7_1 C12_1 122.2(4) . . ?
C9_1 C8_1 C7_1 121.9(5) . . ?
C8_1 C9_1 C10_1 119.6(5) . . ?
C9_1 C10_1 C11_1 121.6(5) . . ?
C6_1 C11_1 C10_1 118.0(4) . . ?
C6_1 C11_1 C15_1 123.0(4) . . ?
C10_1 C11_1 C15_1 118.9(4) . . ?
C7_1 C12_1 C13_1 110.9(4) . . ?
C7_1 C12_1 C14_1 112.4(4) . . ?
C13_1 C12_1 C14_1 109.2(4) . . ?
C17_1 C15_1 C11_1 111.9(4) . . ?
C17_1 C15_1 C16_1 109.2(4) . . ?
C11_1 C15_1 C16_1 112.7(4) . . ?
C19_1 C18_1 C23_1 120.6(4) . . ?
C19_1 C18_1 N2_1 121.8(4) . . ?
C23_1 C18_1 N2_1 117.6(4) . . ?
C20_1 C19_1 C18_1 118.6(5) . . ?
C20_1 C19_1 C24_1 118.4(5) . . ?
C18_1 C19_1 C24_1 123.0(4) . . ?
C21_1 C20_1 C19_1 121.2(5) . . ?
C20_1 C21_1 C22_1 120.1(5) . . ?
C21_1 C22_1 C23_1 121.5(5) . . ?
C22_1 C23_1 C18_1 117.8(5) . . ?
C22_1 C23_1 C27_1 119.8(4) . . ?
C18_1 C23_1 C27_1 122.4(4) . . ?
C19_1 C24_1 C26_1 111.5(5) . . ?
C19_1 C24_1 C25_1 112.0(6) . . ?
C26_1 C24_1 C25_1 109.3(5) . . ?
C29_1 C27_1 C23_1 112.2(4) . . ?
C29_1 C27_1 C28_1 110.6(4) . . ?
C23_1 C27_1 C28_1 111.8(4) . . ?
N3_1 C30_1 C31_1 124.3(3) . . ?
N3_1 C30_1 C33_1 119.9(3) . . ?
C31_1 C30_1 C33_1 115.7(3) . . ?
C32_1 C31_1 C30_1 128.4(4) . . ?
N4_1 C32_1 C31_1 123.1(3) . . ?
N4_1 C32_1 C34_1 120.0(3) . . ?
C31_1 C32_1 C34_1 116.9(3) . . ?
C36_1 C35_1 C40_1 120.7(4) . . ?
C36_1 C35_1 N3_1 120.4(4) . . ?
C40_1 C35_1 N3_1 118.9(3) . . ?
C37_1 C36_1 C35_1 118.5(4) . . ?
C37_1 C36_1 C41_1 119.1(4) . . ?
C35_1 C36_1 C41_1 122.4(4) . . ?
C38_1 C37_1 C36_1 121.1(4) . . ?
C39_1 C38_1 C37_1 120.2(4) . . ?
C38_1 C39_1 C40_1 120.4(5) . . ?
C39_1 C40_1 C35_1 119.1(4) . . ?
C39_1 C40_1 C44_1 117.3(4) . . ?
C35_1 C40_1 C44_1 123.6(4) . . ?
C36_1 C41_1 C42_1 111.3(4) . . ?
C36_1 C41_1 C43_1 112.0(4) . . ?
C42_1 C41_1 C43_1 109.6(4) . . ?
C46_1 C44_1 C40_1 108.8(4) . . ?
C46_1 C44_1 C45_1 109.5(4) . . ?
C40_1 C44_1 C45_1 112.7(4) . . ?
C52_1 C47_1 C48_1 120.8(4) . . ?
C52_1 C47_1 N4_1 118.2(3) . . ?
C48_1 C47_1 N4_1 121.0(4) . . ?
C49_1 C48_1 C47_1 117.7(4) . . ?
C49_1 C48_1 C53_1 119.3(4) . . ?
C47_1 C48_1 C53_1 122.9(4) . . ?
C50_1 C49_1 C48_1 121.9(4) . . ?
C49_1 C50_1 C51_1 119.2(4) . . ?
C50_1 C51_1 C52_1 121.8(4) . . ?
C51_1 C52_1 C47_1 118.2(4) . . ?
C51_1 C52_1 C56_1 120.3(4) . . ?
C47_1 C52_1 C56_1 121.5(4) . . ?
C48_1 C53_1 C54_1 113.5(4) . . ?
C48_1 C53_1 C55_1 109.5(4) . . ?
C54_1 C53_1 C55_1 110.0(4) . . ?
C57_1 C56_1 C58_1 109.7(4) . . ?
C57_1 C56_1 C52_1 113.0(4) . . ?
C58_1 C56_1 C52_1 111.8(4) . . ?
N5_1 C59_1 C60_1 115.7(4) . . ?
N5_1 C61_1 C62_1 116.6(4) . . ?
N6_1 C63_1 C64_1 115.2(6) . . ?
N6_1 C63'_1 C64'_1 115.3(12) . . ?
N6_1 C65_1 C66_1 116(2) . . ?
N6_1 C65'_1 C66'_1 113(4) . . ?
O1_4 K1_2 O6_2 90.3(2) . . ?
O1_4 K1_2 O2_2 92.5(2) . . ?
O6_2 K1_2 O2_2 113.23(11) . . ?
O1_4 K1_2 O3_2 96.5(2) . . ?
O6_2 K1_2 O3_2 172.27(11) . . ?
O2_2 K1_2 O3_2 62.86(11) . . ?
O6_2 K1_2 O2_3 77.6(2) . . ?
O2_2 K1_2 O2_3 137.99(19) . . ?
O3_2 K1_2 O2_3 109.9(2) . . ?
O1_4 K1_2 O4_2 142.2(3) . . ?
O6_2 K1_2 O4_2 115.41(12) . . ?
O2_2 K1_2 O4_2 101.08(12) . . ?
O3_2 K1_2 O4_2 60.64(13) . . ?
O2_3 K1_2 O4_2 110.5(2) . . ?
O1_4 K1_2 O5_2 123.3(2) . . ?
O6_2 K1_2 O5_2 59.13(11) . . ?
O2_2 K1_2 O5_2 141.64(11) . . ?
O3_2 K1_2 O5_2 119.15(13) . . ?
O2_3 K1_2 O5_2 79.69(18) . . ?
O4_2 K1_2 O5_2 59.99(12) . . ?
O6_2 K1_2 O1_3 89.4(2) . . ?
O2_2 K1_2 O1_3 79.28(19) . . ?
O3_2 K1_2 O1_3 96.2(2) . . ?
O2_3 K1_2 O1_3 59.8(2) . . ?
O4_2 K1_2 O1_3 151.8(2) . . ?
O5_2 K1_2 O1_3 133.8(2) . . ?
O1_4 K1_2 O2_4 61.4(3) . . ?
O6_2 K1_2 O2_4 89.8(2) . . ?
O2_2 K1_2 O2_4 146.0(2) . . ?
O3_2 K1_2 O2_4 96.7(2) . . ?
O4_2 K1_2 O2_4 89.9(2) . . ?
O5_2 K1_2 O2_4 71.3(2) . . ?
O1_4 K1_2 O1_2 89.6(3) . . ?
O6_2 K1_2 O1_2 54.13(9) . . ?
O2_2 K1_2 O1_2 59.20(10) . . ?
O3_2 K1_2 O1_2 121.94(11) . . ?
O2_3 K1_2 O1_2 114.8(2) . . ?
O4_2 K1_2 O1_2 127.68(12) . . ?
O5_2 K1_2 O1_2 103.95(10) . . ?
O1_3 K1_2 O1_2 77.1(2) . . ?
O2_4 K1_2 O1_2 134.8(2) . . ?
O1_4 K1_2 C2_2 72.9(2) . . ?
O6_2 K1_2 C2_2 22.40(11) . . ?
O2_2 K1_2 C2_2 99.33(13) . . ?
O3_2 K1_2 C2_2 159.40(14) . . ?
O2_3 K1_2 C2_2 75.7(2) . . ?
O4_2 K1_2 C2_2 137.40(13) . . ?
O5_2 K1_2 C2_2 81.11(12) . . ?
O1_3 K1_2 C2_2 69.0(2) . . ?
O2_4 K1_2 C2_2 93.5(2) . . ?
O1_2 K1_2 C2_2 42.61(12) . . ?
O1_4 K1_2 C2_4 22.1(3) . . ?
O6_2 K1_2 C2_4 79.9(3) . . ?
O2_2 K1_2 C2_4 114.5(3) . . ?
O3_2 K1_2 C2_4 107.7(3) . . ?
O4_2 K1_2 C2_4 131.8(3) . . ?
O5_2 K1_2 C2_4 101.5(3) . . ?
O2_4 K1_2 C2_4 42.8(2) . . ?
O1_2 K1_2 C2_4 98.9(3) . . ?
C2_2 K1_2 C2_4 68.8(3) . . ?
C1_2 O1_2 C7_2 117.8(4) . . ?
C1_2 O1_2 K1_2 105.8(3) . . ?
C7_2 O1_2 K1_2 115.1(3) . . ?
C9_2 O2_2 C8_2 112.8(4) . . ?
C9_2 O2_2 K1_2 115.4(3) . . ?
C8_2 O2_2 K1_2 114.9(3) . . ?
C10_2 O3_2 C11_2 112.8(5) . . ?
C10_2 O3_2 K1_2 110.0(3) . . ?
C11_2 O3_2 K1_2 116.7(4) . . ?
C12_2 O4_2 C13_2 110.6(5) . . ?
C12_2 O4_2 K1_2 112.4(4) . . ?
C13_2 O4_2 K1_2 116.9(4) . . ?
C15_2 O5_2 C14_2 112.7(5) . . ?
C15_2 O5_2 K1_2 117.5(3) . . ?
C14_2 O5_2 K1_2 113.6(3) . . ?
C2_2 O6_2 C16_2 120.4(4) . . ?
C2_2 O6_2 K1_2 109.1(3) . . ?
C16_2 O6_2 K1_2 112.3(3) . . ?
C6_2 C1_2 O1_2 125.5(6) . . ?
C6_2 C1_2 C2_2 119.7(6) . . ?
O1_2 C1_2 C2_2 114.8(4) . . ?
C3_2 C2_2 O6_2 125.1(6) . . ?
C3_2 C2_2 C1_2 120.2(6) . . ?
O6_2 C2_2 C1_2 114.7(4) . . ?
C3_2 C2_2 K1_2 136.8(4) . . ?
O6_2 C2_2 K1_2 48.5(2) . . ?
C1_2 C2_2 K1_2 83.3(3) . . ?
C2_2 C3_2 C4_2 118.8(8) . . ?
C5_2 C4_2 C3_2 121.5(7) . . ?
C4_2 C5_2 C6_2 119.8(7) . . ?
C1_2 C6_2 C5_2 119.9(7) . . ?
O1_2 C7_2 C8_2 108.9(4) . . ?
O2_2 C8_2 C7_2 108.6(5) . . ?
O2_2 C9_2 C10_2 107.6(4) . . ?
O3_2 C10_2 C9_2 111.4(5) . . ?
O3_2 C10_2 K1_2 47.6(2) . . ?
C9_2 C10_2 K1_2 80.1(3) . . ?
O3_2 C11_2 C12_2 107.7(5) . . ?
O4_2 C12_2 C11_2 107.5(5) . . ?
O4_2 C13_2 C14_2 108.8(5) . . ?
O5_2 C14_2 C13_2 109.5(6) . . ?
O5_2 C15_2 C16_2 108.3(4) . . ?
O6_2 C16_2 C15_2 105.9(4) . . ?
O6_2 C16_2 K1_2 45.2(2) . . ?
C15_2 C16_2 K1_2 83.8(3) . . ?
C3_3 O2_3 C4_3 109.2(9) . . ?
C3_3 O2_3 K1_2 119.7(6) . . ?
C4_3 O2_3 K1_2 110.7(8) . . ?
C1_3 O1_3 C2_3 112.1(9) . . ?
C1_3 O1_3 K1_2 126.4(6) . . ?
C2_3 O1_3 K1_2 112.7(6) . . ?
O1_3 C2_3 C3_3 107.2(10) . . ?
O2_3 C3_3 C2_3 107.6(10) . . ?
O2_3 C4_3 K1_2 47.0(6) . . ?
C3_4 O2_4 C4_4 110.7(10) . . ?
C3_4 O2_4 K1_2 114.2(7) . . ?
C4_4 O2_4 K1_2 117.4(7) . . ?
O1_4 C2_4 C3_4 108.6(11) . . ?
O1_4 C2_4 K1_2 44.6(5) . . ?
C3_4 C2_4 K1_2 83.5(6) . . ?
C1_4 O1_4 C2_4 111.7(9) . . ?
C1_4 O1_4 K1_2 119.8(7) . . ?
C2_4 O1_4 K1_2 113.3(7) . . ?
O2_4 C3_4 C2_4 109.3(10) . . ?
C1_5 C2_5 C3_5 119.0(8) . . ?
C2_5 C3_5 C3_5 116.4(10) . 3_766 ?

_refine_diff_density_max         4.127
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.124


