# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_848_int5
_database_code_depnum_ccdc_archive 'CCDC 2032824'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5924)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C33 H16 Ga N9), 2(C18 H36 K N2 O6), C6 H4 Cl2'
_chemical_formula_sum            'C108 H108 Cl2 Ga2 K2 N22 O12'
_chemical_formula_weight         2194.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C108 H108 Cl2 Ga2 K2 N22 O12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   37.553(2)
_cell_length_b                   13.5280(2)
_cell_length_c                   28.9510(17)
_cell_angle_alpha                90
_cell_angle_beta                 137.663(11)
_cell_angle_gamma                90
_cell_volume                     9905.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15806
_cell_measurement_temperature    118.00(14)
_cell_measurement_theta_max      28.9420
_cell_measurement_theta_min      2.2840
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0331
0 -5 2 0.1553
5 5 -2 0.1830
1 0 0 0.0770
-1 0 0 0.0770
-1 0 1 0.0331

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 -0.0000 -1.0002 -0.0205 -0.0127 -0.0042
-0.0032 -5.0001 2.0027 0.0225 -0.0365 0.2687
5.0014 5.0001 -2.0006 0.0447 -0.0864 -0.2630
0.9996 0.0000 0.0004 0.0134 -0.0246 0.0011
-0.9996 -0.0000 -0.0004 -0.0134 0.0246 -0.0011
-1.0004 0.0000 1.0002 0.0205 0.0127 0.0042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            42022
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.371
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  77.00   1.00  120.00    --   11.89  37.00  30.00   91
  2  ω    -20.00  72.00   1.00  120.00    --   11.89  77.00 120.00   92
  3  ω      6.00  32.00   1.00  120.00    --   11.89  77.00-150.00   26
  4  ω    -61.00  38.00   1.00  120.00    --   11.89 -37.00-150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134118000
_diffrn_orient_matrix_UB_12      0.0091004000
_diffrn_orient_matrix_UB_13      0.0339552000
_diffrn_orient_matrix_UB_21      -0.0246018000
_diffrn_orient_matrix_UB_22      0.0025609000
_diffrn_orient_matrix_UB_23      -0.0118909000
_diffrn_orient_matrix_UB_31      0.0011388000
_diffrn_orient_matrix_UB_32      -0.0515722000
_diffrn_orient_matrix_UB_33      0.0053890000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_full    0.647
_reflns_Friedel_fraction_max     0.482
_reflns_number_gt                16928
_reflns_number_total             18718
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.319(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         18718
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+10.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.681(10)
 0.319(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C62 \\sim C52 \\sim C63 \\sim C64 \\sim C54 \\sim C65 \\sim C55 \\sim C66 \\sim
C56 \\sim C51 \\sim C61: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
Cl52 \\sim Cl62 \\sim Cl51 \\sim Cl61: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O32B) = Uanis(O32A)
4. Same fragment restrains
{Cl51, Cl52, C51, C52, C53, C54, C55, C56} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl61, Cl62, C61, C62, C63, C64, C65, C66}
5. Others
 Sof(Cl61)=Sof(Cl62)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=1-FVAR(1)
 Sof(Cl51)=Sof(Cl52)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
 Sof(H30I)=Sof(H30J)=Sof(H30M)=Sof(H30N)=Sof(O32B)=1-FVAR(2)
 Sof(O32A)=Sof(H30G)=Sof(H30H)=Sof(H30K)=Sof(H30L)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C304(H30I,
 H30J), C305(H30K,H30L), C305(H30M,H30N), C306(H30O,H30P), C307(H30Q,H30R),
 C308(H30S,H30T), C309(H30U,H30V), C310(H31A,H31B), C311(H31C,H31D), C312(H31E,
 H31F), C313(H31G,H31H), C314(H31I,H31J), C315(H31K,H31L), C316(H31M,H31N),
 C317(H31O,H31P), C318(H31Q,H31R), C401(H40A,H40B), C402(H40C,H40D), C403(H40E,
 H40F), C404(H40G,H40H), C405(H40I,H40J), C406(H40K,H40L), C407(H40M,H40N),
 C408(H40O,H40P), C409(H40Q,H40R), C410(H41A,H41B), C411(H41C,H41D), C412(H41E,
 H41F), C413(H41G,H41H), C414(H41I,H41J), C415(H41K,H41L), C416(H41M,H41N),
 C417(H41O,H41P), C418(H41Q,H41R)
6.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130), C203(H203), C204(H204),
 C205(H205), C206(H206), C211(H211), C212(H212), C213(H213), C214(H214),
 C219(H219), C220(H220), C221(H221), C222(H222), C227(H227), C228(H228),
 C229(H229), C230(H230), C53(H53), C54(H54), C55(H55), C56(H56), C63(H63),
 C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga21 Ga 0.28758(8) 0.56221(3) 0.12751(10) 0.01265(12) Uani 1 1 d . . . . .
Ga11 Ga 0.28384(8) 0.41959(3) 0.26112(10) 0.01312(12) Uani 1 1 d . . . . .
O301 O 0.5966(2) 0.4979(3) 0.7726(3) 0.0416(12) Uani 1 1 d . . . . .
O32A O 0.6339(3) 0.4027(5) 0.7349(4) 0.0269(12) Uani 0.613(7) 1 d . . P A 1
O303 O 0.47789(18) 0.4374(3) 0.5922(3) 0.0311(9) Uani 1 1 d . . . . .
O304 O 0.48400(18) 0.2343(3) 0.6021(2) 0.0274(9) Uani 1 1 d . . . . .
O305 O 0.4961(2) 0.2865(3) 0.7238(3) 0.0350(10) Uani 1 1 d . . . . .
O306 O 0.60187(19) 0.2508(3) 0.8037(2) 0.0333(10) Uani 1 1 d . . . . .
O401 O 0.32759(19) 1.1022(3) 0.4393(2) 0.0319(10) Uani 1 1 d . . . . .
O402 O 0.2655(2) 0.9370(3) 0.3708(3) 0.0352(10) Uani 1 1 d . . . . .
O403 O 0.38563(19) 1.0153(3) 0.6212(2) 0.0339(10) Uani 1 1 d . . . . .
O404 O 0.4181(2) 0.9643(3) 0.5661(3) 0.0392(11) Uani 1 1 d . . . . .
O405 O 0.23224(18) 0.9776(3) 0.4404(2) 0.0275(9) Uani 1 1 d . . . . .
O406 O 0.30654(19) 0.8349(3) 0.5332(2) 0.0273(9) Uani 1 1 d . . . . .
N101 N 0.22018(18) 0.3555(3) 0.1721(2) 0.0150(9) Uani 1 1 d . . . . .
N102 N 0.24805(19) 0.1832(3) 0.2004(3) 0.0174(9) Uani 1 1 d . . . . .
N103 N 0.32203(19) 0.2928(3) 0.2881(2) 0.0150(9) Uani 1 1 d . . . . .
N104 N 0.41131(19) 0.3418(3) 0.3949(3) 0.0162(9) Uani 1 1 d . . . . .
N105 N 0.35429(19) 0.4862(3) 0.3295(2) 0.0149(9) Uani 1 1 d . . . . .
N106 N 0.32582(19) 0.6593(3) 0.3017(3) 0.0165(9) Uani 1 1 d . . . . .
N107 N 0.25293(19) 0.5490(3) 0.2136(2) 0.0141(9) Uani 1 1 d . . . . .
N108 N 0.16250(19) 0.4997(3) 0.1104(3) 0.0178(9) Uani 1 1 d . . . . .
N109 N 0.2628(2) 0.3850(5) 0.3474(3) 0.0401(13) Uani 1 1 d . . . . .
N201 N 0.35131(18) 0.6257(3) 0.2169(2) 0.0157(9) Uani 1 1 d . . . . .
N202 N 0.40863(19) 0.4812(3) 0.2786(2) 0.0166(9) Uani 1 1 d . . . . .
N203 N 0.3173(2) 0.4332(3) 0.1761(3) 0.0165(10) Uani 1 1 d . . . . .
N204 N 0.24395(19) 0.3243(3) 0.0860(2) 0.0153(9) Uani 1 1 d . . . . .
N205 N 0.21631(18) 0.4978(3) 0.0580(2) 0.0149(9) Uani 1 1 d . . . . .
N206 N 0.16035(18) 0.6436(3) -0.0060(2) 0.0156(9) Uani 1 1 d . . . . .
N207 N 0.25021(18) 0.6899(3) 0.0996(2) 0.0145(9) Uani 1 1 d . . . . .
N208 N 0.32372(18) 0.7991(3) 0.1897(2) 0.0157(9) Uani 1 1 d . . . . .
N209 N 0.3217(2) 0.5473(4) 0.0554(3) 0.0312(12) Uani 1 1 d . . . . .
N301 N 0.4897(2) 0.4992(4) 0.7002(3) 0.0360(12) Uani 1 1 d . . . . .
N302 N 0.5979(2) 0.2053(4) 0.7008(3) 0.0327(12) Uani 1 1 d . . . . .
N401 N 0.3023(2) 1.1507(3) 0.5116(3) 0.0272(10) Uani 1 1 d . . . . .
N402 N 0.3468(2) 0.7946(4) 0.4797(3) 0.0376(13) Uani 1 1 d . . . . .
C101 C 0.1721(2) 0.4030(4) 0.1187(3) 0.0175(11) Uani 1 1 d . . . . .
C102 C 0.1320(2) 0.3293(4) 0.0726(3) 0.0179(11) Uani 1 1 d . . . . .
C103 C 0.0769(2) 0.3376(4) 0.0133(3) 0.0235(12) Uani 1 1 d . . . . .
H103 H 0.060176 0.398773 -0.003862 0.028 Uiso 1 1 calc R U . . .
C104 C 0.0487(2) 0.2495(4) -0.0184(3) 0.0258(12) Uani 1 1 d . . . . .
H104 H 0.012225 0.251942 -0.057470 0.031 Uiso 1 1 calc R U . . .
C105 C 0.0740(2) 0.1574(4) 0.0074(3) 0.0261(13) Uani 1 1 d . . . . .
H105 H 0.053907 0.100362 -0.015686 0.031 Uiso 1 1 calc R U . . .
C106 C 0.1273(2) 0.1489(4) 0.0654(3) 0.0215(11) Uani 1 1 d . . . . .
H106 H 0.143387 0.087141 0.082349 0.026 Uiso 1 1 calc R U . . .
C107 C 0.1572(2) 0.2365(4) 0.0987(3) 0.0188(11) Uani 1 1 d . . . . .
C108 C 0.2122(2) 0.2550(4) 0.1610(3) 0.0166(11) Uani 1 1 d . . . . .
C109 C 0.2979(2) 0.2024(4) 0.2574(3) 0.0173(11) Uani 1 1 d . . . . .
C110 C 0.3370(2) 0.1246(4) 0.3006(3) 0.0170(11) Uani 1 1 d . . . . .
C111 C 0.3337(2) 0.0232(4) 0.2916(3) 0.0191(11) Uani 1 1 d . . . . .
H111 H 0.302324 -0.006436 0.252174 0.023 Uiso 1 1 calc R U . . .
C112 C 0.3788(2) -0.0333(4) 0.3434(3) 0.0233(12) Uani 1 1 d . . . . .
H112 H 0.377533 -0.101588 0.338593 0.028 Uiso 1 1 calc R U . . .
C113 C 0.4258(2) 0.0118(4) 0.4022(3) 0.0230(12) Uani 1 1 d . . . . .
H113 H 0.455209 -0.027294 0.436534 0.028 Uiso 1 1 calc R U . . .
C114 C 0.4299(2) 0.1137(4) 0.4108(3) 0.0189(11) Uani 1 1 d . . . . .
H114 H 0.461630 0.143272 0.449714 0.023 Uiso 1 1 calc R U . . .
C115 C 0.3846(2) 0.1705(3) 0.3588(3) 0.0172(11) Uani 1 1 d . . . . .
C116 C 0.3746(2) 0.2762(4) 0.3496(3) 0.0147(10) Uani 1 1 d . . . . .
C117 C 0.4016(2) 0.4402(3) 0.3846(3) 0.0142(10) Uani 1 1 d . . . . .
C118 C 0.4409(2) 0.5127(4) 0.4338(3) 0.0185(11) Uani 1 1 d . . . . .
C119 C 0.4934(2) 0.5058(4) 0.4983(3) 0.0209(11) Uani 1 1 d . . . . .
H119 H 0.510247 0.444898 0.516935 0.025 Uiso 1 1 calc R U . . .
C120 C 0.5199(2) 0.5936(4) 0.5340(3) 0.0269(13) Uani 1 1 d . . . . .
H120 H 0.554690 0.590995 0.577636 0.032 Uiso 1 1 calc R U . . .
C121 C 0.4950(2) 0.6859(4) 0.5055(3) 0.0271(13) Uani 1 1 d . . . . .
H121 H 0.513952 0.743085 0.530304 0.033 Uiso 1 1 calc R U . . .
C122 C 0.4432(2) 0.6936(4) 0.4417(3) 0.0203(11) Uani 1 1 d . . . . .
H122 H 0.426975 0.754858 0.422927 0.024 Uiso 1 1 calc R U . . .
C123 C 0.4160(2) 0.6061(4) 0.4061(3) 0.0172(11) Uani 1 1 d . . . . .
C124 C 0.3619(2) 0.5863(4) 0.3411(3) 0.0156(11) Uani 1 1 d . . . . .
C125 C 0.2765(2) 0.6393(3) 0.2441(3) 0.0163(11) Uani 1 1 d . . . . .
C126 C 0.2364(2) 0.7168(4) 0.2020(3) 0.0156(10) Uani 1 1 d . . . . .
C127 C 0.2399(2) 0.8187(3) 0.2112(3) 0.0194(11) Uani 1 1 d . . . . .
H127 H 0.271842 0.849434 0.248563 0.023 Uiso 1 1 calc R U . . .
C128 C 0.1933(2) 0.8727(4) 0.1618(3) 0.0216(12) Uani 1 1 d . . . . .
H128 H 0.194075 0.940855 0.166741 0.026 Uiso 1 1 calc R U . . .
C129 C 0.1456(2) 0.8271(4) 0.1053(3) 0.0238(12) Uani 1 1 d . . . . .
H129 H 0.115406 0.865538 0.072831 0.029 Uiso 1 1 calc R U . . .
C130 C 0.1422(2) 0.7247(4) 0.0961(3) 0.0201(11) Uani 1 1 d . . . . .
H130 H 0.110233 0.694000 0.058501 0.024 Uiso 1 1 calc R U . . .
C131 C 0.1887(2) 0.6706(3) 0.1459(3) 0.0163(10) Uani 1 1 d . . . . .
C132 C 0.1989(2) 0.5648(4) 0.1533(3) 0.0173(12) Uani 1 1 d . . . . .
C133 C 0.2691(2) 0.4044(4) 0.3155(3) 0.0214(11) Uani 1 1 d . . . . .
C201 C 0.3598(2) 0.7258(3) 0.2288(3) 0.0153(10) Uani 1 1 d . . . . .
C202 C 0.4146(2) 0.7448(4) 0.2911(3) 0.0155(10) Uani 1 1 d . . . . .
C203 C 0.4434(2) 0.8313(4) 0.3246(3) 0.0195(11) Uani 1 1 d . . . . .
H203 H 0.427146 0.892809 0.307198 0.023 Uiso 1 1 calc R U . . .
C204 C 0.4975(2) 0.8229(4) 0.3852(3) 0.0221(12) Uani 1 1 d . . . . .
H204 H 0.517806 0.879682 0.408092 0.027 Uiso 1 1 calc R U . . .
C205 C 0.5213(2) 0.7304(4) 0.4119(3) 0.0232(12) Uani 1 1 d . . . . .
H205 H 0.557307 0.727005 0.452887 0.028 Uiso 1 1 calc R U . . .
C206 C 0.4933(2) 0.6432(4) 0.3793(3) 0.0193(11) Uani 1 1 d . . . . .
H206 H 0.509763 0.582012 0.397533 0.023 Uiso 1 1 calc R U . . .
C207 C 0.4387(2) 0.6510(4) 0.3174(3) 0.0174(11) Uani 1 1 d . . . . .
C208 C 0.3990(2) 0.5793(4) 0.2712(3) 0.0162(11) Uani 1 1 d . . . . .
C209 C 0.3710(2) 0.4159(4) 0.2349(3) 0.0157(11) Uani 1 1 d . . . . .
C210 C 0.3815(2) 0.3105(4) 0.2418(3) 0.0191(11) Uani 1 1 d . . . . .
C211 C 0.4274(2) 0.2546(4) 0.2909(3) 0.0233(12) Uani 1 1 d . . . . .
H211 H 0.459693 0.284540 0.328116 0.028 Uiso 1 1 calc R U . . .
C212 C 0.4233(2) 0.1535(4) 0.2825(3) 0.0239(12) Uani 1 1 d . . . . .
H212 H 0.453134 0.114471 0.315622 0.029 Uiso 1 1 calc R U . . .
C213 C 0.3755(2) 0.1087(4) 0.2253(3) 0.0230(12) Uani 1 1 d . . . . .
H213 H 0.374284 0.040494 0.220349 0.028 Uiso 1 1 calc R U . . .
C214 C 0.3300(2) 0.1632(3) 0.1758(3) 0.0196(11) Uani 1 1 d . . . . .
H214 H 0.298135 0.132835 0.137636 0.024 Uiso 1 1 calc R U . . .
C215 C 0.3331(2) 0.2647(4) 0.1847(3) 0.0166(10) Uani 1 1 d . . . . .
C216 C 0.2937(2) 0.3423(3) 0.1442(3) 0.0154(11) Uani 1 1 d . . . . .
C217 C 0.2082(2) 0.3969(4) 0.0478(3) 0.0160(10) Uani 1 1 d . . . . .
C218 C 0.1538(2) 0.3795(4) -0.0158(3) 0.0169(11) Uani 1 1 d . . . . .
C219 C 0.1250(2) 0.2915(4) -0.0519(3) 0.0214(12) Uani 1 1 d . . . . .
H219 H 0.140741 0.229890 -0.033208 0.026 Uiso 1 1 calc R U . . .
C220 C 0.0735(2) 0.2998(4) -0.1147(3) 0.0230(12) Uani 1 1 d . . . . .
H220 H 0.053988 0.242806 -0.139092 0.028 Uiso 1 1 calc R U . . .
C221 C 0.0491(2) 0.3929(4) -0.1435(3) 0.0234(12) Uani 1 1 d . . . . .
H221 H 0.014170 0.396051 -0.186929 0.028 Uiso 1 1 calc R U . . .
C222 C 0.0759(2) 0.4794(4) -0.1085(3) 0.0203(11) Uani 1 1 d . . . . .
H222 H 0.059283 0.540425 -0.126804 0.024 Uiso 1 1 calc R U . . .
C223 C 0.1298(2) 0.4722(4) -0.0435(3) 0.0156(10) Uani 1 1 d . . . . .
C224 C 0.1689(2) 0.5449(4) 0.0033(3) 0.0169(11) Uani 1 1 d . . . . .
C225 C 0.1971(2) 0.7079(4) 0.0387(3) 0.0160(11) Uani 1 1 d . . . . .
C226 C 0.1876(2) 0.8143(3) 0.0323(3) 0.0153(10) Uani 1 1 d . . . . .
C227 C 0.1419(2) 0.8713(4) -0.0179(3) 0.0216(12) Uani 1 1 d . . . . .
H227 H 0.110107 0.842137 -0.056961 0.026 Uiso 1 1 calc R U . . .
C228 C 0.1457(2) 0.9719(4) -0.0076(3) 0.0239(12) Uani 1 1 d . . . . .
H228 H 0.116097 1.011409 -0.040759 0.029 Uiso 1 1 calc R U . . .
C229 C 0.1936(2) 1.0160(4) 0.0522(3) 0.0209(11) Uani 1 1 d . . . . .
H229 H 0.194999 1.083924 0.058401 0.025 Uiso 1 1 calc R U . . .
C230 C 0.2386(2) 0.9595(4) 0.1020(3) 0.0174(11) Uani 1 1 d . . . . .
H230 H 0.270326 0.988127 0.141655 0.021 Uiso 1 1 calc R U . . .
C231 C 0.2345(2) 0.8578(3) 0.0904(3) 0.0149(10) Uani 1 1 d . . . . .
C232 C 0.2740(2) 0.7807(3) 0.1322(3) 0.0139(10) Uani 1 1 d . . . . .
C233 C 0.3082(2) 0.5559(4) 0.0798(3) 0.0191(11) Uani 1 1 d . . . . .
C301 C 0.5256(3) 0.5816(5) 0.7428(4) 0.0394(16) Uani 1 1 d . . . . .
H30A H 0.515820 0.614028 0.762108 0.047 Uiso 1 1 calc R U . . .
H30B H 0.521874 0.629270 0.714483 0.047 Uiso 1 1 calc R U . . .
C302 C 0.5819(3) 0.5494(5) 0.7997(4) 0.0358(15) Uani 1 1 d . . . . .
H30C H 0.604487 0.606636 0.825413 0.043 Uiso 1 1 calc R U . . .
H30D H 0.586584 0.506340 0.830685 0.043 Uiso 1 1 calc R U . . .
C303 C 0.6240(3) 0.5536(4) 0.7657(4) 0.0384(16) Uani 1 1 d . . . . .
H30E H 0.659021 0.569264 0.810812 0.046 Uiso 1 1 calc R U . . .
H30F H 0.605428 0.615257 0.742501 0.046 Uiso 1 1 calc R U . . .
C304 C 0.6287(4) 0.4984(6) 0.7261(6) 0.062(3) Uani 1 1 d . . . . .
H30G H 0.597495 0.511786 0.677729 0.074 Uiso 0.613(7) 1 calc R U P A 1
H30H H 0.658953 0.523894 0.738338 0.074 Uiso 0.613(7) 1 calc R U P A 1
H30I H 0.625016 0.546457 0.697927 0.074 Uiso 0.387(7) 1 calc R U P A 2
H30J H 0.664670 0.473766 0.759039 0.074 Uiso 0.387(7) 1 calc R U P A 2
C305 C 0.6245(4) 0.3532(5) 0.6817(5) 0.054(2) Uani 1 1 d . . . . .
H30K H 0.647428 0.377829 0.679363 0.064 Uiso 0.613(7) 1 calc R U P A 1
H30L H 0.587869 0.357713 0.636868 0.064 Uiso 0.613(7) 1 calc R U P A 1
H30M H 0.656727 0.383633 0.701217 0.064 Uiso 0.387(7) 1 calc R U P A 2
H30N H 0.601442 0.345506 0.633032 0.064 Uiso 0.387(7) 1 calc R U P A 2
C306 C 0.6396(3) 0.2486(6) 0.7116(4) 0.0471(18) Uani 1 1 d . . . . .
H30O H 0.645025 0.207268 0.689851 0.057 Uiso 1 1 calc R U . . .
H30P H 0.672489 0.250981 0.760319 0.057 Uiso 1 1 calc R U . . .
C307 C 0.4448(3) 0.5292(5) 0.6266(4) 0.0354(14) Uani 1 1 d . . . . .
H30Q H 0.432157 0.593878 0.623852 0.042 Uiso 1 1 calc R U . . .
H30R H 0.415949 0.482582 0.602605 0.042 Uiso 1 1 calc R U . . .
C308 C 0.4611(3) 0.5326(5) 0.5925(4) 0.0382(16) Uani 1 1 d . . . . .
H30S H 0.431603 0.555360 0.545628 0.046 Uiso 1 1 calc R U . . .
H30T H 0.489822 0.579499 0.616373 0.046 Uiso 1 1 calc R U . . .
C309 C 0.4350(3) 0.3766(5) 0.5375(3) 0.0347(14) Uani 1 1 d . . . . .
H30U H 0.413717 0.410116 0.494061 0.042 Uiso 1 1 calc R U . . .
H30V H 0.412719 0.361984 0.542594 0.042 Uiso 1 1 calc R U . . .
C310 C 0.4575(3) 0.2825(5) 0.5394(3) 0.0301(13) Uani 1 1 d . . . . .
H31A H 0.429423 0.240952 0.500520 0.036 Uiso 1 1 calc R U . . .
H31B H 0.482044 0.297088 0.538223 0.036 Uiso 1 1 calc R U . . .
C311 C 0.5069(3) 0.1424(4) 0.6103(3) 0.0316(13) Uani 1 1 d . . . . .
H31C H 0.482240 0.107944 0.566630 0.038 Uiso 1 1 calc R U . . .
H31D H 0.512549 0.101801 0.642808 0.038 Uiso 1 1 calc R U . . .
C312 C 0.5580(3) 0.1542(4) 0.6345(3) 0.0346(14) Uani 1 1 d . . . . .
H31E H 0.571327 0.089459 0.638719 0.042 Uiso 1 1 calc R U . . .
H31F H 0.552134 0.191328 0.600652 0.042 Uiso 1 1 calc R U . . .
C313 C 0.4705(3) 0.4531(5) 0.7246(4) 0.0404(16) Uani 1 1 d . . . . .
H31G H 0.440431 0.489965 0.707256 0.048 Uiso 1 1 calc R U . . .
H31H H 0.498185 0.455684 0.774273 0.048 Uiso 1 1 calc R U . . .
C314 C 0.4548(3) 0.3482(5) 0.7017(4) 0.0384(15) Uani 1 1 d . . . . .
H31I H 0.442464 0.320763 0.719004 0.046 Uiso 1 1 calc R U . . .
H31J H 0.425340 0.346724 0.652056 0.046 Uiso 1 1 calc R U . . .
C315 C 0.5333(3) 0.2573(5) 0.7935(4) 0.0445(17) Uani 1 1 d . . . . .
H31K H 0.515519 0.221692 0.800969 0.053 Uiso 1 1 calc R U . . .
H31L H 0.549942 0.315380 0.822730 0.053 Uiso 1 1 calc R U . . .
C316 C 0.5744(3) 0.1928(5) 0.8114(4) 0.0430(17) Uani 1 1 d . . . . .
H31M H 0.598956 0.169374 0.858205 0.052 Uiso 1 1 calc R U . . .
H31N H 0.557935 0.135904 0.781079 0.052 Uiso 1 1 calc R U . . .
C317 C 0.6423(3) 0.1978(5) 0.8188(4) 0.0450(18) Uani 1 1 d . . . . .
H31O H 0.659530 0.153062 0.856708 0.054 Uiso 1 1 calc R U . . .
H31P H 0.668719 0.244144 0.833012 0.054 Uiso 1 1 calc R U . . .
C318 C 0.6212(3) 0.1390(5) 0.7580(4) 0.0387(15) Uani 1 1 d . . . . .
H31Q H 0.649739 0.101346 0.771473 0.046 Uiso 1 1 calc R U . . .
H31R H 0.594616 0.092782 0.743260 0.046 Uiso 1 1 calc R U . . .
C401 C 0.2985(2) 1.2212(4) 0.4692(3) 0.0269(12) Uani 1 1 d . . . . .
H40A H 0.305433 1.287462 0.487138 0.032 Uiso 1 1 calc R U . . .
H40B H 0.262862 1.219934 0.422674 0.032 Uiso 1 1 calc R U . . .
C402 C 0.3369(3) 1.1968(4) 0.4685(4) 0.0319(13) Uani 1 1 d . . . . .
H40C H 0.334681 1.246971 0.442561 0.038 Uiso 1 1 calc R U . . .
H40D H 0.372428 1.198242 0.515152 0.038 Uiso 1 1 calc R U . . .
C403 C 0.2839(3) 1.1001(5) 0.3668(4) 0.0388(16) Uani 1 1 d . . . . .
H40E H 0.290062 1.144590 0.346999 0.047 Uiso 1 1 calc R U . . .
H40F H 0.252113 1.121113 0.352266 0.047 Uiso 1 1 calc R U . . .
C404 C 0.2776(3) 0.9967(5) 0.3436(4) 0.0410(16) Uani 1 1 d . . . . .
H40G H 0.249280 0.993336 0.293948 0.049 Uiso 1 1 calc R U . . .
H40H H 0.310011 0.974216 0.360230 0.049 Uiso 1 1 calc R U . . .
C405 C 0.2638(3) 0.8327(5) 0.3591(4) 0.0436(18) Uani 1 1 d . . . . .
H40I H 0.244966 0.822487 0.312221 0.052 Uiso 1 1 calc R U . . .
H40J H 0.244532 0.798816 0.364840 0.052 Uiso 1 1 calc R U . . .
C406 C 0.3172(4) 0.7897(5) 0.4064(5) 0.052(2) Uani 1 1 d . . . . .
H40K H 0.336901 0.824991 0.401771 0.063 Uiso 1 1 calc R U . . .
H40L H 0.314274 0.721200 0.393960 0.063 Uiso 1 1 calc R U . . .
C407 C 0.3456(3) 1.1790(4) 0.5842(3) 0.0346(14) Uani 1 1 d . . . . .
H40M H 0.333316 1.230344 0.593252 0.042 Uiso 1 1 calc R U . . .
H40N H 0.374562 1.205871 0.593973 0.042 Uiso 1 1 calc R U . . .
C408 C 0.3656(3) 1.0904(4) 0.6319(4) 0.0363(15) Uani 1 1 d . . . . .
H40O H 0.393356 1.111996 0.679305 0.044 Uiso 1 1 calc R U . . .
H40P H 0.336913 1.063825 0.622767 0.044 Uiso 1 1 calc R U . . .
C409 C 0.4382(3) 1.0317(5) 0.6566(4) 0.0441(18) Uani 1 1 d . . . . .
H40Q H 0.462105 1.030368 0.705721 0.053 Uiso 1 1 calc R U . . .
H40R H 0.440997 1.095835 0.644531 0.053 Uiso 1 1 calc R U . . .
C410 C 0.4525(3) 0.9532(5) 0.6373(4) 0.0448(19) Uani 1 1 d . . . . .
H41A H 0.489007 0.960178 0.662655 0.054 Uiso 1 1 calc R U . . .
H41B H 0.447974 0.888585 0.646960 0.054 Uiso 1 1 calc R U . . .
C411 C 0.4260(3) 0.8931(5) 0.5366(5) 0.051(2) Uani 1 1 d . . . . .
H41C H 0.463497 0.887018 0.566310 0.061 Uiso 1 1 calc R U . . .
H41D H 0.409012 0.917456 0.492486 0.061 Uiso 1 1 calc R U . . .
C412 C 0.4038(3) 0.7925(5) 0.5270(5) 0.0468(18) Uani 1 1 d . . . . .
H41E H 0.411796 0.747023 0.509679 0.056 Uiso 1 1 calc R U . . .
H41F H 0.420946 0.767941 0.571120 0.056 Uiso 1 1 calc R U . . .
C413 C 0.2517(3) 1.1434(4) 0.4886(4) 0.0297(13) Uani 1 1 d . . . . .
H41G H 0.236548 1.208875 0.477217 0.036 Uiso 1 1 calc R U . . .
H41H H 0.258509 1.117860 0.525805 0.036 Uiso 1 1 calc R U . . .
C414 C 0.2126(3) 1.0770(4) 0.4269(4) 0.0315(14) Uani 1 1 d . . . . .
H41I H 0.179984 1.075257 0.413355 0.038 Uiso 1 1 calc R U . . .
H41J H 0.204531 1.104178 0.389020 0.038 Uiso 1 1 calc R U . . .
C415 C 0.2281(3) 0.9186(4) 0.4772(4) 0.0307(13) Uani 1 1 d . . . . .
H41K H 0.191380 0.911903 0.450974 0.037 Uiso 1 1 calc R U . . .
H41L H 0.247266 0.949557 0.520748 0.037 Uiso 1 1 calc R U . . .
C416 C 0.2513(3) 0.8189(5) 0.4890(4) 0.0322(14) Uani 1 1 d . . . . .
H41M H 0.246612 0.774733 0.510571 0.039 Uiso 1 1 calc R U . . .
H41N H 0.234315 0.790046 0.445894 0.039 Uiso 1 1 calc R U . . .
C417 C 0.3351(3) 0.7478(4) 0.5503(4) 0.0364(15) Uani 1 1 d . . . . .
H41O H 0.322880 0.694586 0.558279 0.044 Uiso 1 1 calc R U . . .
H41P H 0.372325 0.758525 0.592340 0.044 Uiso 1 1 calc R U . . .
C418 C 0.3286(3) 0.7177(4) 0.4940(4) 0.0387(16) Uani 1 1 d . . . . .
H41Q H 0.348354 0.657489 0.507343 0.046 Uiso 1 1 calc R U . . .
H41R H 0.291543 0.703972 0.452470 0.046 Uiso 1 1 calc R U . . .
Cl51 Cl 0.64056(15) 0.8204(2) 0.71213(18) 0.0566(8) Uani 0.757(5) 1 d D U P B 1
Cl52 Cl 0.56682(12) 0.80568(16) 0.72971(17) 0.0508(8) Uani 0.757(5) 1 d D U P B
1
C51 C 0.6603(3) 0.8666(6) 0.7837(4) 0.0316(15) Uani 0.757(5) 1 d D U P B 1
C52 C 0.6290(3) 0.8602(5) 0.7922(4) 0.0299(14) Uani 0.757(5) 1 d D U P B 1
C53 C 0.6471(3) 0.8988(8) 0.8513(4) 0.035(2) Uani 0.757(5) 1 d D U P B 1
H53 H 0.625879 0.893874 0.857122 0.041 Uiso 0.757(5) 1 calc R U P B 1
C54 C 0.6944(3) 0.9426(6) 0.9000(4) 0.0348(17) Uani 0.757(5) 1 d D U P B 1
H54 H 0.705772 0.966630 0.939334 0.042 Uiso 0.757(5) 1 calc R U P B 1
C55 C 0.7257(3) 0.9522(6) 0.8924(4) 0.0368(16) Uani 0.757(5) 1 d D U P B 1
H55 H 0.758128 0.984224 0.925668 0.044 Uiso 0.757(5) 1 calc R U P B 1
C56 C 0.7086(3) 0.9135(6) 0.8339(4) 0.0327(15) Uani 0.757(5) 1 d D U P B 1
H56 H 0.730125 0.919335 0.828656 0.039 Uiso 0.757(5) 1 calc R U P B 1
Cl61 Cl 0.6616(3) 0.8690(9) 0.7194(4) 0.071(3) Uani 0.243(5) 1 d D U P B 2
Cl62 Cl 0.5576(2) 0.7921(5) 0.6692(3) 0.057(3) Uani 0.243(5) 1 d D U P B 2
C61 C 0.6533(4) 0.8800(15) 0.7702(5) 0.033(3) Uani 0.243(5) 1 d D U P B 2
C62 C 0.6088(4) 0.8458(13) 0.7495(5) 0.033(3) Uani 0.243(5) 1 d D U P B 2
C63 C 0.6049(4) 0.8542(14) 0.7937(5) 0.033(3) Uani 0.243(5) 1 d D U P B 2
H63 H 0.573751 0.835359 0.778373 0.040 Uiso 0.243(5) 1 calc R U P B 2
C64 C 0.6450(5) 0.889(2) 0.8575(6) 0.028(3) Uani 0.243(5) 1 d D U P B 2
H64 H 0.642154 0.890314 0.886804 0.033 Uiso 0.243(5) 1 calc R U P B 2
C65 C 0.6897(5) 0.9218(18) 0.8799(5) 0.039(3) Uani 0.243(5) 1 d D U P B 2
H65 H 0.717885 0.944750 0.924513 0.047 Uiso 0.243(5) 1 calc R U P B 2
C66 C 0.6930(4) 0.9207(14) 0.8349(5) 0.039(3) Uani 0.243(5) 1 d D U P B 2
H66 H 0.722462 0.947990 0.848692 0.047 Uiso 0.243(5) 1 calc R U P B 2
K31 K 0.54589(12) 0.35131(15) 0.70161(16) 0.0712(6) Uani 1 1 d . . . . .
K41 K 0.32284(12) 0.97329(16) 0.49521(16) 0.0703(6) Uani 1 1 d . . . . .
O32B O 0.5990(4) 0.4272(7) 0.6876(6) 0.0269(12) Uani 0.387(7) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga21 N201 2.001(4) . ?
Ga21 N203 1.988(4) . ?
Ga21 N205 2.002(4) . ?
Ga21 N207 1.983(4) . ?
Ga21 C233 2.021(6) . ?
Ga11 N101 2.000(4) . ?
Ga11 N103 1.988(4) . ?
Ga11 N105 1.997(4) . ?
Ga11 N107 1.986(4) . ?
Ga11 C133 2.028(6) . ?
O301 C302 1.430(8) . ?
O301 C303 1.403(8) . ?
O301 K31 2.449(5) . ?
O32A C304 1.306(10) . ?
O32A C305 1.464(10) . ?
O32A K31 2.763(7) . ?
O303 C308 1.435(7) . ?
O303 C309 1.417(8) . ?
O303 K31 2.439(5) . ?
O304 C310 1.428(7) . ?
O304 C311 1.430(7) . ?
O304 K31 2.511(5) . ?
O305 C314 1.431(8) . ?
O305 C315 1.419(8) . ?
O305 K31 2.540(5) . ?
O306 C316 1.438(8) . ?
O306 C317 1.427(9) . ?
O306 K31 2.412(5) . ?
O401 C402 1.426(7) . ?
O401 C403 1.416(8) . ?
O401 K41 2.474(5) . ?
O402 C404 1.418(8) . ?
O402 C405 1.442(8) . ?
O402 K41 2.526(5) . ?
O403 C408 1.426(8) . ?
O403 C409 1.417(8) . ?
O403 K41 2.544(5) . ?
O404 C410 1.415(9) . ?
O404 C411 1.455(9) . ?
O404 K41 2.484(5) . ?
O405 C414 1.441(7) . ?
O405 C415 1.429(7) . ?
O405 K41 2.473(5) . ?
O406 C416 1.436(8) . ?
O406 C417 1.415(7) . ?
O406 K41 2.466(5) . ?
N101 C101 1.391(7) . ?
N101 C108 1.379(6) . ?
N102 C108 1.337(7) . ?
N102 C109 1.315(7) . ?
N103 C109 1.384(6) . ?
N103 C116 1.386(7) . ?
N104 C116 1.317(7) . ?
N104 C117 1.354(6) . ?
N105 C117 1.378(7) . ?
N105 C124 1.375(6) . ?
N106 C124 1.352(7) . ?
N106 C125 1.311(7) . ?
N107 C125 1.379(6) . ?
N107 C132 1.404(7) . ?
N108 C101 1.331(6) . ?
N108 C132 1.296(7) . ?
N109 C133 1.140(8) . ?
N201 C201 1.375(6) . ?
N201 C208 1.382(7) . ?
N202 C208 1.351(6) . ?
N202 C209 1.317(7) . ?
N203 C209 1.394(7) . ?
N203 C216 1.393(6) . ?
N204 C216 1.317(7) . ?
N204 C217 1.340(7) . ?
N205 C217 1.382(6) . ?
N205 C224 1.385(7) . ?
N206 C224 1.353(6) . ?
N206 C225 1.302(7) . ?
N207 C225 1.395(7) . ?
N207 C232 1.396(6) . ?
N208 C201 1.354(6) . ?
N208 C232 1.313(7) . ?
N209 C233 1.144(7) . ?
N301 C301 1.457(8) . ?
N301 C307 1.494(9) . ?
N301 C313 1.468(9) . ?
N301 K31 2.886(6) . ?
N302 C306 1.474(9) . ?
N302 C312 1.468(8) . ?
N302 C318 1.473(8) . ?
N302 K31 2.790(6) . ?
N401 C401 1.473(7) . ?
N401 C407 1.469(8) . ?
N401 C413 1.481(8) . ?
N401 K41 2.668(5) . ?
N402 C406 1.502(10) . ?
N402 C412 1.457(9) . ?
N402 C418 1.463(8) . ?
N402 K41 2.730(5) . ?
C101 C102 1.440(7) . ?
C102 C103 1.411(8) . ?
C102 C107 1.408(7) . ?
C103 C104 1.396(8) . ?
C104 C105 1.401(8) . ?
C105 C106 1.368(8) . ?
C106 C107 1.413(7) . ?
C107 C108 1.439(8) . ?
C109 C110 1.454(7) . ?
C110 C111 1.385(7) . ?
C110 C115 1.402(8) . ?
C111 C112 1.394(8) . ?
C112 C113 1.394(9) . ?
C113 C114 1.389(7) . ?
C114 C115 1.401(7) . ?
C115 C116 1.453(7) . ?
C117 C118 1.436(7) . ?
C118 C119 1.393(8) . ?
C118 C123 1.415(7) . ?
C119 C120 1.396(8) . ?
C120 C121 1.404(9) . ?
C121 C122 1.376(8) . ?
C122 C123 1.397(7) . ?
C123 C124 1.445(8) . ?
C125 C126 1.462(7) . ?
C126 C127 1.392(7) . ?
C126 C131 1.392(7) . ?
C127 C128 1.393(8) . ?
C128 C129 1.389(8) . ?
C129 C130 1.399(8) . ?
C130 C131 1.394(7) . ?
C131 C132 1.456(7) . ?
C201 C202 1.438(7) . ?
C202 C203 1.388(7) . ?
C202 C207 1.412(7) . ?
C203 C204 1.396(8) . ?
C204 C205 1.394(8) . ?
C205 C206 1.386(7) . ?
C206 C207 1.411(7) . ?
C207 C208 1.415(7) . ?
C209 C210 1.453(7) . ?
C210 C211 1.393(8) . ?
C210 C215 1.407(7) . ?
C211 C212 1.377(8) . ?
C212 C213 1.392(8) . ?
C213 C214 1.378(8) . ?
C214 C215 1.386(7) . ?
C215 C216 1.450(7) . ?
C217 C218 1.434(7) . ?
C218 C219 1.416(7) . ?
C218 C223 1.400(7) . ?
C219 C220 1.365(8) . ?
C220 C221 1.411(8) . ?
C221 C222 1.378(7) . ?
C222 C223 1.419(7) . ?
C223 C224 1.421(7) . ?
C225 C226 1.462(7) . ?
C226 C227 1.400(7) . ?
C226 C231 1.378(7) . ?
C227 C228 1.378(8) . ?
C228 C229 1.410(8) . ?
C229 C230 1.384(8) . ?
C230 C231 1.398(6) . ?
C231 C232 1.449(7) . ?
C301 C302 1.492(9) . ?
C302 K31 3.375(6) . ?
C303 C304 1.484(10) . ?
C303 K31 3.389(7) . ?
C304 K31 3.297(8) . ?
C304 O32B 1.255(13) . ?
C305 C306 1.532(11) . ?
C305 K31 3.402(7) . ?
C305 O32B 1.481(12) . ?
C307 C308 1.501(9) . ?
C308 K31 3.356(7) . ?
C309 C310 1.505(9) . ?
C309 K31 3.283(7) . ?
C310 K31 3.299(7) . ?
C311 C312 1.486(9) . ?
C311 K31 3.377(6) . ?
C312 K31 3.522(6) . ?
C313 C314 1.491(9) . ?
C314 K31 3.426(7) . ?
C315 C316 1.494(11) . ?
C315 K31 3.282(7) . ?
C316 K31 3.288(7) . ?
C317 C318 1.514(10) . ?
C317 K31 3.283(7) . ?
C318 K31 3.477(7) . ?
C401 C402 1.494(8) . ?
C401 K41 3.410(5) . ?
C402 K41 3.258(6) . ?
C403 C404 1.493(9) . ?
C403 K41 3.296(7) . ?
C404 K41 3.350(7) . ?
C405 C406 1.474(12) . ?
C405 K41 3.339(8) . ?
C406 K41 3.467(7) . ?
C407 C408 1.541(9) . ?
C407 K41 3.444(6) . ?
C408 K41 3.369(7) . ?
C409 C410 1.473(11) . ?
C409 K41 3.362(8) . ?
C410 K41 3.330(8) . ?
C411 C412 1.511(10) . ?
C411 K41 3.279(7) . ?
C412 K41 3.456(7) . ?
C413 C414 1.508(9) . ?
C413 K41 3.421(6) . ?
C414 K41 3.305(6) . ?
C415 C416 1.501(9) . ?
C415 K41 3.275(6) . ?
C416 K41 3.301(6) . ?
C417 C418 1.513(10) . ?
C417 K41 3.313(6) . ?
C418 K41 3.466(6) . ?
Cl51 C51 1.721(7) . ?
Cl52 C52 1.738(8) . ?
C51 C52 1.373(9) . ?
C51 C56 1.380(9) . ?
C52 C53 1.394(12) . ?
C53 C54 1.338(12) . ?
C54 C55 1.353(13) . ?
C55 C56 1.395(12) . ?
Cl61 C61 1.720(7) . ?
Cl62 C62 1.738(8) . ?
C61 C62 1.373(9) . ?
C61 C66 1.380(9) . ?
C62 C63 1.394(12) . ?
C63 C64 1.338(12) . ?
C64 C65 1.354(13) . ?
C65 C66 1.396(12) . ?
K31 O32B 2.527(11) . ?

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
N201 Ga21 N205 156.77(18) . . ?
N201 Ga21 C233 101.9(2) . . ?
N203 Ga21 N201 87.27(17) . . ?
N203 Ga21 N205 87.91(17) . . ?
N203 Ga21 C233 98.5(2) . . ?
N205 Ga21 C233 101.3(2) . . ?
N207 Ga21 N201 87.86(17) . . ?
N207 Ga21 N203 155.74(19) . . ?
N207 Ga21 N205 87.26(16) . . ?
N207 Ga21 C233 105.8(2) . . ?
N101 Ga11 C133 101.8(2) . . ?
N103 Ga11 N101 87.72(17) . . ?
N103 Ga11 N105 87.54(17) . . ?
N103 Ga11 C133 98.0(2) . . ?
N105 Ga11 N101 156.72(18) . . ?
N105 Ga11 C133 101.4(2) . . ?
N107 Ga11 N101 87.68(17) . . ?
N107 Ga11 N103 156.21(18) . . ?
N107 Ga11 N105 87.53(17) . . ?
N107 Ga11 C133 105.8(2) . . ?
C302 O301 K31 118.5(4) . . ?
C303 O301 C302 116.0(5) . . ?
C303 O301 K31 120.8(4) . . ?
C304 O32A C305 111.3(7) . . ?
C304 O32A K31 102.3(5) . . ?
C305 O32A K31 102.8(4) . . ?
C308 O303 K31 117.6(4) . . ?
C309 O303 C308 112.7(5) . . ?
C309 O303 K31 114.1(3) . . ?
C310 O304 C311 112.1(5) . . ?
C310 O304 K31 110.8(3) . . ?
C311 O304 K31 115.2(3) . . ?
C314 O305 K31 116.4(4) . . ?
C315 O305 C314 113.6(5) . . ?
C315 O305 K31 108.6(4) . . ?
C316 O306 K31 115.0(4) . . ?
C317 O306 C316 113.6(5) . . ?
C317 O306 K31 115.1(4) . . ?
C402 O401 K41 110.4(3) . . ?
C403 O401 C402 113.8(5) . . ?
C403 O401 K41 113.0(4) . . ?
C404 O402 C405 113.7(5) . . ?
C404 O402 K41 113.3(4) . . ?
C405 O402 K41 111.7(4) . . ?
C408 O403 K41 113.1(4) . . ?
C409 O403 C408 114.1(5) . . ?
C409 O403 K41 113.1(4) . . ?
C410 O404 C411 115.0(5) . . ?
C410 O404 K41 114.5(4) . . ?
C411 O404 K41 109.9(4) . . ?
C414 O405 K41 112.5(3) . . ?
C415 O405 C414 114.0(4) . . ?
C415 O405 K41 111.3(3) . . ?
C416 O406 K41 112.9(3) . . ?
C417 O406 C416 114.1(5) . . ?
C417 O406 K41 114.5(4) . . ?
C101 N101 Ga11 124.4(3) . . ?
C108 N101 Ga11 125.1(3) . . ?
C108 N101 C101 108.5(4) . . ?
C109 N102 C108 121.9(4) . . ?
C109 N103 Ga11 124.7(3) . . ?
C109 N103 C116 108.4(4) . . ?
C116 N103 Ga11 125.0(3) . . ?
C116 N104 C117 122.0(4) . . ?
C117 N105 Ga11 125.0(3) . . ?
C124 N105 Ga11 124.8(3) . . ?
C124 N105 C117 107.7(4) . . ?
C125 N106 C124 121.1(4) . . ?
C125 N107 Ga11 124.6(3) . . ?
C125 N107 C132 108.3(4) . . ?
C132 N107 Ga11 124.3(3) . . ?
C132 N108 C101 122.8(5) . . ?
C201 N201 Ga21 125.5(3) . . ?
C201 N201 C208 107.2(4) . . ?
C208 N201 Ga21 125.6(3) . . ?
C209 N202 C208 122.4(5) . . ?
C209 N203 Ga21 124.1(3) . . ?
C216 N203 Ga21 123.8(4) . . ?
C216 N203 C209 107.4(4) . . ?
C216 N204 C217 121.9(4) . . ?
C217 N205 Ga21 124.4(3) . . ?
C217 N205 C224 108.5(4) . . ?
C224 N205 Ga21 125.7(3) . . ?
C225 N206 C224 122.7(4) . . ?
C225 N207 Ga21 125.9(3) . . ?
C225 N207 C232 107.7(4) . . ?
C232 N207 Ga21 125.7(3) . . ?
C232 N208 C201 121.9(4) . . ?
C301 N301 C307 111.2(5) . . ?
C301 N301 C313 113.1(5) . . ?
C301 N301 K31 108.0(4) . . ?
C307 N301 K31 104.6(4) . . ?
C313 N301 C307 111.3(5) . . ?
C313 N301 K31 108.1(4) . . ?
C306 N302 K31 110.9(4) . . ?
C312 N302 C306 111.2(5) . . ?
C312 N302 C318 111.6(5) . . ?
C312 N302 K31 107.5(3) . . ?
C318 N302 C306 110.4(5) . . ?
C318 N302 K31 105.1(4) . . ?
C401 N401 C413 111.4(5) . . ?
C401 N401 K41 107.3(3) . . ?
C407 N401 C401 110.3(5) . . ?
C407 N401 C413 110.8(5) . . ?
C407 N401 K41 109.3(3) . . ?
C413 N401 K41 107.6(3) . . ?
C406 N402 K41 106.3(4) . . ?
C412 N402 C406 111.5(6) . . ?
C412 N402 C418 113.0(6) . . ?
C412 N402 K41 107.3(4) . . ?
C418 N402 C406 110.8(6) . . ?
C418 N402 K41 107.6(4) . . ?
N101 C101 C102 108.6(4) . . ?
N108 C101 N101 127.7(5) . . ?
N108 C101 C102 123.7(5) . . ?
C103 C102 C101 131.4(5) . . ?
C107 C102 C101 107.0(5) . . ?
C107 C102 C103 121.6(5) . . ?
C104 C103 C102 116.7(5) . . ?
C103 C104 C105 121.5(5) . . ?
C106 C105 C104 122.0(5) . . ?
C105 C106 C107 118.1(5) . . ?
C102 C107 C106 120.1(5) . . ?
C102 C107 C108 106.9(4) . . ?
C106 C107 C108 132.9(5) . . ?
N101 C108 C107 109.1(4) . . ?
N102 C108 N101 127.5(5) . . ?
N102 C108 C107 123.4(5) . . ?
N102 C109 N103 129.1(5) . . ?
N102 C109 C110 122.2(4) . . ?
N103 C109 C110 108.7(5) . . ?
C111 C110 C109 131.5(5) . . ?
C111 C110 C115 121.5(5) . . ?
C115 C110 C109 107.1(4) . . ?
C110 C111 C112 118.2(5) . . ?
C111 C112 C113 120.5(5) . . ?
C114 C113 C112 121.7(5) . . ?
C113 C114 C115 117.8(5) . . ?
C110 C115 C116 106.7(4) . . ?
C114 C115 C110 120.3(5) . . ?
C114 C115 C116 132.9(5) . . ?
N103 C116 C115 109.0(4) . . ?
N104 C116 N103 128.2(4) . . ?
N104 C116 C115 122.8(5) . . ?
N104 C117 N105 127.3(5) . . ?
N104 C117 C118 122.8(5) . . ?
N105 C117 C118 109.9(4) . . ?
C119 C118 C117 133.0(5) . . ?
C119 C118 C123 120.5(5) . . ?
C123 C118 C117 106.5(5) . . ?
C118 C119 C120 117.5(5) . . ?
C119 C120 C121 121.4(5) . . ?
C122 C121 C120 121.5(5) . . ?
C121 C122 C123 117.6(5) . . ?
C118 C123 C124 106.1(4) . . ?
C122 C123 C118 121.4(5) . . ?
C122 C123 C124 132.5(5) . . ?
N105 C124 C123 109.8(4) . . ?
N106 C124 N105 128.0(5) . . ?
N106 C124 C123 122.1(4) . . ?
N106 C125 N107 129.2(4) . . ?
N106 C125 C126 121.9(4) . . ?
N107 C125 C126 108.9(4) . . ?
C127 C126 C125 131.2(5) . . ?
C131 C126 C125 107.2(4) . . ?
C131 C126 C127 121.7(5) . . ?
C126 C127 C128 117.0(5) . . ?
C129 C128 C127 121.5(5) . . ?
C128 C129 C130 121.4(5) . . ?
C131 C130 C129 117.0(5) . . ?
C126 C131 C130 121.3(5) . . ?
C126 C131 C132 107.3(5) . . ?
C130 C131 C132 131.3(5) . . ?
N107 C132 C131 108.4(5) . . ?
N108 C132 N107 128.2(5) . . ?
N108 C132 C131 123.4(5) . . ?
N109 C133 Ga11 172.1(5) . . ?
N201 C201 C202 110.0(4) . . ?
N208 C201 N201 127.4(5) . . ?
N208 C201 C202 122.6(4) . . ?
C203 C202 C201 132.9(5) . . ?
C203 C202 C207 121.5(5) . . ?
C207 C202 C201 105.6(4) . . ?
C202 C203 C204 117.9(5) . . ?
C205 C204 C203 120.8(5) . . ?
C206 C205 C204 122.2(5) . . ?
C205 C206 C207 117.5(5) . . ?
C202 C207 C208 107.3(5) . . ?
C206 C207 C202 120.1(5) . . ?
C206 C207 C208 132.5(5) . . ?
N201 C208 C207 109.8(4) . . ?
N202 C208 N201 126.6(5) . . ?
N202 C208 C207 123.5(5) . . ?
N202 C209 N203 128.1(5) . . ?
N202 C209 C210 122.5(5) . . ?
N203 C209 C210 109.5(4) . . ?
C211 C210 C209 132.7(5) . . ?
C211 C210 C215 120.6(5) . . ?
C215 C210 C209 106.7(5) . . ?
C212 C211 C210 117.8(6) . . ?
C211 C212 C213 121.3(5) . . ?
C214 C213 C212 121.5(5) . . ?
C213 C214 C215 117.8(5) . . ?
C210 C215 C216 106.9(4) . . ?
C214 C215 C210 120.9(5) . . ?
C214 C215 C216 132.2(5) . . ?
N203 C216 C215 109.5(4) . . ?
N204 C216 N203 128.2(4) . . ?
N204 C216 C215 122.3(4) . . ?
N204 C217 N205 128.3(5) . . ?
N204 C217 C218 123.1(5) . . ?
N205 C217 C218 108.5(4) . . ?
C219 C218 C217 132.2(5) . . ?
C223 C218 C217 106.9(4) . . ?
C223 C218 C219 120.8(5) . . ?
C220 C219 C218 118.1(5) . . ?
C219 C220 C221 121.5(5) . . ?
C222 C221 C220 121.3(5) . . ?
C221 C222 C223 117.9(5) . . ?
C218 C223 C222 120.2(5) . . ?
C218 C223 C224 107.5(5) . . ?
C222 C223 C224 132.2(5) . . ?
N205 C224 C223 108.7(4) . . ?
N206 C224 N205 126.7(5) . . ?
N206 C224 C223 124.6(5) . . ?
N206 C225 N207 127.9(4) . . ?
N206 C225 C226 123.4(5) . . ?
N207 C225 C226 108.6(4) . . ?
C227 C226 C225 132.1(5) . . ?
C231 C226 C225 107.0(4) . . ?
C231 C226 C227 120.8(4) . . ?
C228 C227 C226 117.9(5) . . ?
C227 C228 C229 121.2(5) . . ?
C230 C229 C228 120.8(5) . . ?
C229 C230 C231 117.4(5) . . ?
C226 C231 C230 121.8(5) . . ?
C226 C231 C232 108.0(4) . . ?
C230 C231 C232 130.2(5) . . ?
N207 C232 C231 108.7(4) . . ?
N208 C232 N207 128.6(4) . . ?
N208 C232 C231 122.7(4) . . ?
N209 C233 Ga21 175.7(5) . . ?
N301 C301 C302 112.4(5) . . ?
O301 C302 C301 110.1(5) . . ?
O301 C302 K31 39.6(2) . . ?
C301 C302 K31 86.8(4) . . ?
O301 C303 C304 111.0(6) . . ?
O301 C303 K31 38.4(3) . . ?
C304 C303 K31 73.7(4) . . ?
O32A C304 C303 115.8(7) . . ?
O32A C304 K31 55.0(4) . . ?
C303 C304 K31 80.7(4) . . ?
O32B C304 C303 122.4(8) . . ?
O32B C304 K31 42.9(6) . . ?
O32A C305 C306 97.2(7) . . ?
O32A C305 K31 52.4(3) . . ?
C306 C305 K31 84.3(4) . . ?
O32B C305 C306 124.0(7) . . ?
O32B C305 K31 42.9(4) . . ?
N302 C306 C305 110.9(6) . . ?
N301 C307 C308 111.5(5) . . ?
O303 C308 C307 111.7(5) . . ?
O303 C308 K31 40.1(3) . . ?
C307 C308 K31 85.6(3) . . ?
O303 C309 C310 107.8(5) . . ?
O303 C309 K31 42.7(2) . . ?
C310 C309 K31 77.4(3) . . ?
O304 C310 C309 106.2(5) . . ?
O304 C310 K31 45.4(3) . . ?
C309 C310 K31 76.2(3) . . ?
O304 C311 C312 113.3(5) . . ?
O304 C311 K31 42.3(2) . . ?
C312 C311 K31 83.1(3) . . ?
N302 C312 C311 112.4(5) . . ?
N302 C312 K31 49.1(3) . . ?
C311 C312 K31 72.1(3) . . ?
N301 C313 C314 111.5(5) . . ?
O305 C314 C313 114.4(5) . . ?
O305 C314 K31 41.6(3) . . ?
C313 C314 K31 85.3(4) . . ?
O305 C315 C316 109.5(6) . . ?
O305 C315 K31 47.2(3) . . ?
C316 C315 K31 77.1(4) . . ?
O306 C316 C315 107.6(5) . . ?
O306 C316 K31 41.7(3) . . ?
C315 C316 K31 76.6(4) . . ?
O306 C317 C318 112.6(6) . . ?
O306 C317 K31 41.7(3) . . ?
C318 C317 K31 84.4(4) . . ?
N302 C318 C317 110.6(5) . . ?
N302 C318 K31 50.8(3) . . ?
C317 C318 K31 70.0(3) . . ?
N401 C401 C402 111.5(4) . . ?
N401 C401 K41 48.3(2) . . ?
C402 C401 K41 71.4(3) . . ?
O401 C402 C401 113.0(5) . . ?
O401 C402 K41 45.3(2) . . ?
C401 C402 K41 82.8(3) . . ?
O401 C403 C404 108.1(5) . . ?
O401 C403 K41 43.7(3) . . ?
C404 C403 K41 79.0(4) . . ?
O402 C404 C403 107.1(5) . . ?
O402 C404 K41 43.8(3) . . ?
C403 C404 K41 75.0(4) . . ?
O402 C405 C406 112.0(7) . . ?
O402 C405 K41 44.7(3) . . ?
C406 C405 K41 82.4(4) . . ?
N402 C406 K41 49.1(3) . . ?
C405 C406 N402 112.0(6) . . ?
C405 C406 K41 72.7(4) . . ?
N401 C407 C408 111.7(5) . . ?
N401 C407 K41 47.0(3) . . ?
C408 C407 K41 74.2(3) . . ?
O403 C408 C407 110.3(5) . . ?
O403 C408 K41 44.0(3) . . ?
C407 C408 K41 79.7(3) . . ?
O403 C409 C410 108.4(6) . . ?
O403 C409 K41 44.1(3) . . ?
C410 C409 K41 76.1(4) . . ?
O404 C410 C409 106.3(5) . . ?
O404 C410 K41 42.7(3) . . ?
C409 C410 K41 78.5(4) . . ?
O404 C411 C412 112.4(6) . . ?
O404 C411 K41 45.4(3) . . ?
C412 C411 K41 83.7(4) . . ?
N402 C412 C411 112.4(6) . . ?
N402 C412 K41 49.0(3) . . ?
C411 C412 K41 70.6(3) . . ?
N401 C413 C414 112.1(5) . . ?
N401 C413 K41 48.0(3) . . ?
C414 C413 K41 72.8(3) . . ?
O405 C414 C413 112.2(5) . . ?
O405 C414 K41 43.7(2) . . ?
C413 C414 K41 81.4(3) . . ?
O405 C415 C416 107.9(5) . . ?
O405 C415 K41 44.7(3) . . ?
C416 C415 K41 77.8(3) . . ?
O406 C416 C415 106.3(5) . . ?
O406 C416 K41 43.5(2) . . ?
C415 C416 K41 75.8(3) . . ?
O406 C417 C418 111.7(5) . . ?
O406 C417 K41 42.7(3) . . ?
C418 C417 K41 82.8(3) . . ?
N402 C418 C417 112.1(5) . . ?
N402 C418 K41 48.7(3) . . ?
C417 C418 K41 71.5(3) . . ?
C52 C51 Cl51 121.9(5) . . ?
C52 C51 C56 118.2(7) . . ?
C56 C51 Cl51 119.8(6) . . ?
C51 C52 Cl52 120.7(6) . . ?
C51 C52 C53 119.4(7) . . ?
C53 C52 Cl52 119.9(6) . . ?
C54 C53 C52 121.5(9) . . ?
C53 C54 C55 120.5(9) . . ?
C54 C55 C56 119.1(7) . . ?
C51 C56 C55 121.2(8) . . ?
C62 C61 Cl61 121.9(6) . . ?
C62 C61 C66 118.2(7) . . ?
C66 C61 Cl61 119.8(6) . . ?
C61 C62 Cl62 120.7(6) . . ?
C61 C62 C63 119.4(7) . . ?
C63 C62 Cl62 119.9(6) . . ?
C64 C63 C62 121.5(9) . . ?
C63 C64 C65 120.5(9) . . ?
C64 C65 C66 119.0(7) . . ?
C61 C66 C65 121.2(8) . . ?
O301 K31 O32A 61.03(18) . . ?
O301 K31 O304 163.58(19) . . ?
O301 K31 O305 109.19(17) . . ?
O301 K31 N301 63.75(15) . . ?
O301 K31 N302 117.75(17) . . ?
O301 K31 C309 119.84(19) . . ?
O301 K31 C315 97.01(18) . . ?
O301 K31 C317 93.77(19) . . ?
O301 K31 O32B 65.7(3) . . ?
O32A K31 N301 120.32(19) . . ?
O32A K31 N302 61.09(18) . . ?
O32A K31 C309 112.95(19) . . ?
O32A K31 C315 131.8(2) . . ?
O32A K31 C317 71.1(2) . . ?
O303 K31 O301 96.95(18) . . ?
O303 K31 O32A 99.65(18) . . ?
O303 K31 O304 67.59(15) . . ?
O303 K31 O305 103.47(17) . . ?
O303 K31 N301 66.27(16) . . ?
O303 K31 N302 113.25(17) . . ?
O303 K31 C309 23.21(16) . . ?
O303 K31 C315 126.68(19) . . ?
O303 K31 C317 160.09(19) . . ?
O303 K31 O32B 77.9(3) . . ?
O304 K31 O32A 114.41(19) . . ?
O304 K31 O305 80.91(15) . . ?
O304 K31 N301 111.91(17) . . ?
O304 K31 N302 66.68(15) . . ?
O304 K31 C309 45.37(15) . . ?
O304 K31 C315 96.88(17) . . ?
O304 K31 C317 99.51(17) . . ?
O304 K31 O32B 104.1(3) . . ?
O305 K31 O32A 156.0(2) . . ?
O305 K31 N301 64.89(16) . . ?
O305 K31 N302 114.09(17) . . ?
O305 K31 C309 91.03(17) . . ?
O305 K31 C315 24.18(17) . . ?
O305 K31 C317 88.66(19) . . ?
O306 K31 O301 89.73(18) . . ?
O306 K31 O32A 88.84(19) . . ?
O306 K31 O303 171.01(18) . . ?
O306 K31 O304 106.25(16) . . ?
O306 K31 O305 68.50(17) . . ?
O306 K31 N301 111.96(18) . . ?
O306 K31 N302 68.28(17) . . ?
O306 K31 C309 148.90(18) . . ?
O306 K31 C315 46.02(18) . . ?
O306 K31 C317 23.17(18) . . ?
O306 K31 O32B 110.4(3) . . ?
N301 K31 C309 76.98(17) . . ?
N301 K31 C315 74.83(18) . . ?
N301 K31 C317 133.6(2) . . ?
N302 K31 N301 178.50(17) . . ?
N302 K31 C309 102.05(17) . . ?
N302 K31 C315 104.68(19) . . ?
N302 K31 C317 46.85(18) . . ?
C315 K31 C309 115.12(19) . . ?
C315 K31 C317 68.1(2) . . ?
C317 K31 C309 144.26(19) . . ?
O32B K31 O305 174.9(3) . . ?
O32B K31 N301 111.8(3) . . ?
O32B K31 N302 69.3(3) . . ?
O32B K31 C309 91.9(3) . . ?
O32B K31 C315 152.9(3) . . ?
O32B K31 C317 91.4(3) . . ?
O401 K41 O402 66.59(16) . . ?
O401 K41 O403 109.96(16) . . ?
O401 K41 O404 79.57(16) . . ?
O401 K41 N401 69.60(15) . . ?
O401 K41 N402 108.96(17) . . ?
O401 K41 C402 24.22(16) . . ?
O401 K41 C403 23.30(17) . . ?
O401 K41 C411 80.52(18) . . ?
O401 K41 C415 130.54(17) . . ?
O402 K41 O403 175.75(18) . . ?
O402 K41 N401 111.96(16) . . ?
O402 K41 N402 68.35(17) . . ?
O402 K41 C402 87.67(17) . . ?
O402 K41 C403 45.06(17) . . ?
O402 K41 C411 89.4(2) . . ?
O402 K41 C415 92.73(17) . . ?
O403 K41 N401 68.14(15) . . ?
O403 K41 N402 111.39(18) . . ?
O403 K41 C402 89.52(16) . . ?
O403 K41 C403 131.97(18) . . ?
O403 K41 C411 87.6(2) . . ?
O403 K41 C415 91.45(17) . . ?
O404 K41 O402 110.99(18) . . ?
O404 K41 O403 65.41(17) . . ?
O404 K41 N401 109.02(17) . . ?
O404 K41 N402 69.12(17) . . ?
O404 K41 C402 81.66(15) . . ?
O404 K41 C403 97.16(18) . . ?
O404 K41 C411 24.7(2) . . ?
O404 K41 C415 148.39(18) . . ?
O405 K41 O401 107.07(16) . . ?
O405 K41 O402 76.74(16) . . ?
O405 K41 O403 107.00(16) . . ?
O405 K41 O404 171.64(19) . . ?
O405 K41 N401 69.62(15) . . ?
O405 K41 N402 112.35(17) . . ?
O405 K41 C402 102.28(15) . . ?
O405 K41 C403 90.63(17) . . ?
O405 K41 C411 159.3(2) . . ?
O405 K41 C415 23.97(14) . . ?
O406 K41 O401 171.29(19) . . ?
O406 K41 O402 104.87(16) . . ?
O406 K41 O403 78.65(15) . . ?
O406 K41 O404 105.95(16) . . ?
O406 K41 O405 68.11(14) . . ?
O406 K41 N401 113.86(17) . . ?
O406 K41 N402 67.78(16) . . ?
O406 K41 C402 161.25(17) . . ?
O406 K41 C403 148.05(19) . . ?
O406 K41 C411 101.63(18) . . ?
O406 K41 C415 45.68(15) . . ?
N401 K41 N402 177.95(18) . . ?
N401 K41 C402 47.62(15) . . ?
N401 K41 C403 77.66(16) . . ?
N401 K41 C411 130.6(2) . . ?
N401 K41 C415 79.01(16) . . ?
N402 K41 C402 130.67(18) . . ?
N402 K41 C403 101.59(18) . . ?
N402 K41 C411 47.39(19) . . ?
N402 K41 C415 103.02(17) . . ?
C402 K41 C403 42.62(18) . . ?
C402 K41 C411 92.23(18) . . ?
C402 K41 C415 121.25(16) . . ?
C411 K41 C403 90.2(2) . . ?
C415 K41 C403 114.46(18) . . ?
C415 K41 C411 146.50(18) . . ?
C304 O32B C305 113.2(9) . . ?
C304 O32B K31 117.3(7) . . ?
C305 O32B K31 113.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.093
_oxdiff_exptl_absorpt_empirical_full_min 0.915
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.681(10)
2 0.319(10)

####################################################################### 
# 
# 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_exp_1247_int1
_database_code_depnum_ccdc_archive 'CCDC 2032825'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.08.16 svn.r3652 for OlexSys, GUI svn.r5895)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H64 K N9 O6 Sn'
_chemical_formula_sum            'C65 H64 K N9 O6 Sn'
_chemical_formula_weight         1225.04
_chemical_melting_point          ?
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'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0694(3)
_cell_length_b                   23.4397(6)
_cell_length_c                   18.9431(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.490(2)
_cell_angle_gamma                90
_cell_volume                     5785.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11835
_cell_measurement_temperature    124(7)
_cell_measurement_theta_max      31.0000
_cell_measurement_theta_min      2.1390
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.0183
-2 0 -1 0.0246
0 1 0 0.0541
0 -1 0 0.0571
0 0 -1 0.1738
0 0 1 0.1738

_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by solvent layering'
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9980 0.0006 1.0017 0.1100 -0.0368 -0.0212
-1.9983 -0.0001 -0.5018 -0.1058 0.0363 0.0029
0.0004 0.9992 -0.0006 -0.0099 -0.0286 -0.0015
-0.0004 -0.9992 0.0006 0.0099 0.0286 0.0015
0.0007 -0.0011 -0.9997 -0.0083 0.0009 0.0366
-0.0007 0.0011 0.9997 0.0083 -0.0009 -0.0366

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  96.00   1.00  100.00    --   20.30  37.00 -30.00  102
  2  ω    -25.00   0.00   1.00  100.00    --  -20.45 -99.00-180.00   25
  3  ω    -39.00  48.00   1.00  100.00    --  -20.45  57.00 150.00   87
  4  ω    -16.00  18.00   1.00  100.00    --  -20.45 -99.00 -90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508408000
_diffrn_orient_matrix_UB_12      -0.0098756000
_diffrn_orient_matrix_UB_13      0.0083788000
_diffrn_orient_matrix_UB_21      -0.0179220000
_diffrn_orient_matrix_UB_22      -0.0285767000
_diffrn_orient_matrix_UB_23      -0.0009261000
_diffrn_orient_matrix_UB_31      0.0077312000
_diffrn_orient_matrix_UB_32      -0.0015319000
_diffrn_orient_matrix_UB_33      -0.0365699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9137
_reflns_number_total             11367
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+2.0608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C114(H114), C115(H115), C119(H119), C120(H120), C121(H121),
 C122(H122), C123(H123), C125(H125), C126(H126), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134), C136(H136), C137(H137), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn11 Sn 0.32742(2) 0.75522(2) 0.57830(2) 0.01639(5) Uani 1 1 d . . . A 1
K21 K 0.28919(4) 0.58729(2) 0.82654(3) 0.02190(13) Uani 1 1 d . . . . .
O201 O 0.15622(16) 0.57979(9) 0.70465(10) 0.0416(5) Uani 1 1 d . . . . .
O202 O 0.34966(15) 0.52635(8) 0.70473(9) 0.0327(5) Uani 1 1 d . . . . .
O203 O 0.24405(15) 0.68441(8) 0.91267(9) 0.0329(5) Uani 1 1 d . . . . .
O204 O 0.44711(14) 0.64948(8) 0.89170(9) 0.0280(4) Uani 1 1 d . . . . .
O205 O 0.14982(14) 0.52832(8) 0.91059(8) 0.0283(4) Uani 1 1 d . . . . .
O206 O 0.36315(14) 0.49907(7) 0.93024(9) 0.0258(4) Uani 1 1 d . . . . .
N101 N 0.16725(15) 0.74224(8) 0.56733(9) 0.0159(4) Uani 1 1 d . . . . .
N102 N 0.30929(15) 0.82367(8) 0.64820(10) 0.0175(4) Uani 1 1 d . . . . .
N103 N 0.48612(15) 0.76777(8) 0.59146(10) 0.0182(4) Uani 1 1 d . . . . .
N104 N 0.35110(15) 0.68280(8) 0.51454(9) 0.0168(4) Uani 1 1 d . . . . .
N105 N 0.05765(18) 0.57038(9) 0.45270(11) 0.0281(5) Uani 1 1 d . . . . .
N106 N 0.31222(19) 0.85489(11) 0.44990(12) 0.0369(6) Uani 1 1 d . . . A 1
N107 N 0.3392(2) 0.67354(11) 0.72412(13) 0.0436(7) Uani 1 1 d . . . A 1
N201 N 0.07240(17) 0.62991(10) 0.82926(11) 0.0310(6) Uani 1 1 d . . . . .
N202 N 0.50436(17) 0.54268(9) 0.82963(11) 0.0254(5) Uani 1 1 d . . . . .
C101 C 0.16463(19) 0.66508(10) 0.47248(12) 0.0178(5) Uani 1 1 d . . . . .
C102 C 0.11825(19) 0.69751(10) 0.53253(11) 0.0164(5) Uani 1 1 d . . . . .
C103 C 0.02088(19) 0.69116(10) 0.55576(12) 0.0185(5) Uani 1 1 d . . . . .
H103 H -0.027641 0.664024 0.540141 0.022 Uiso 1 1 calc R U . . .
C104 C 0.00920(19) 0.73279(10) 0.60663(12) 0.0185(5) Uani 1 1 d . . . . .
H104 H -0.048848 0.738585 0.631152 0.022 Uiso 1 1 calc R U . . .
C105 C 0.10008(18) 0.76449(10) 0.61454(11) 0.0159(5) Uani 1 1 d . . . . .
C106 C 0.12413(19) 0.81067(10) 0.66318(11) 0.0172(5) Uani 1 1 d . . . . .
C107 C 0.03675(19) 0.83090(10) 0.70344(12) 0.0181(5) Uani 1 1 d . . . . .
C108 C -0.05262(19) 0.85292(10) 0.66905(13) 0.0210(6) Uani 1 1 d . . . . .
H108 H -0.060127 0.853584 0.619833 0.025 Uiso 1 1 calc R U . . .
C109 C -0.1306(2) 0.87388(11) 0.70738(13) 0.0244(6) Uani 1 1 d . . . . .
H109 H -0.188953 0.889583 0.683637 0.029 Uiso 1 1 calc R U . . .
C110 C -0.1226(2) 0.87165(11) 0.78025(14) 0.0285(6) Uani 1 1 d . . . . .
H110 H -0.175389 0.885367 0.805714 0.034 Uiso 1 1 calc R U . . .
C111 C -0.0362(2) 0.84907(12) 0.81476(13) 0.0307(7) Uani 1 1 d . . . . .
H111 H -0.030867 0.846856 0.863929 0.037 Uiso 1 1 calc R U . . .
C112 C 0.0438(2) 0.82940(11) 0.77721(12) 0.0263(6) Uani 1 1 d . . . . .
H112 H 0.102798 0.815043 0.801572 0.032 Uiso 1 1 calc R U . . .
C113 C 0.21740(19) 0.83791(10) 0.67730(11) 0.0177(5) Uani 1 1 d . . . . .
C114 C 0.2387(2) 0.88780(11) 0.72037(12) 0.0223(6) Uani 1 1 d . . . . .
H114 H 0.192053 0.906564 0.746902 0.027 Uiso 1 1 calc R U . . .
C115 C 0.3374(2) 0.90267(11) 0.71571(12) 0.0229(6) Uani 1 1 d . . . . .
H115 H 0.370027 0.934041 0.737469 0.028 Uiso 1 1 calc R U . . .
C116 C 0.3841(2) 0.86160(10) 0.67113(12) 0.0199(5) Uani 1 1 d . . . . .
C117 C 0.48777(19) 0.86026(10) 0.65554(12) 0.0190(5) Uani 1 1 d . . . . .
C118 C 0.55680(19) 0.90752(10) 0.68373(12) 0.0192(5) Uani 1 1 d . . . . .
C119 C 0.5759(2) 0.91685(11) 0.75627(13) 0.0238(6) Uani 1 1 d . . . . .
H119 H 0.545811 0.893133 0.788143 0.029 Uiso 1 1 calc R U . . .
C120 C 0.6391(2) 0.96108(11) 0.78147(13) 0.0254(6) Uani 1 1 d . . . . .
H120 H 0.650436 0.967141 0.829972 0.030 Uiso 1 1 calc R U . . .
C121 C 0.6850(2) 0.99592(11) 0.73502(13) 0.0251(6) Uani 1 1 d . . . . .
H121 H 0.727073 1.025645 0.752058 0.030 Uiso 1 1 calc R U . . .
C122 C 0.6687(2) 0.98687(11) 0.66306(13) 0.0265(6) Uani 1 1 d . . . . .
H122 H 0.700452 1.010140 0.631569 0.032 Uiso 1 1 calc R U . . .
C123 C 0.6045(2) 0.94282(11) 0.63771(13) 0.0241(6) Uani 1 1 d . . . . .
H123 H 0.593449 0.937009 0.589142 0.029 Uiso 1 1 calc R U . . .
C124 C 0.53461(19) 0.81540(10) 0.62024(12) 0.0197(5) Uani 1 1 d . . . . .
C125 C 0.6430(2) 0.80791(11) 0.61488(12) 0.0243(6) Uani 1 1 d . . . . .
H125 H 0.693696 0.834387 0.628552 0.029 Uiso 1 1 calc R U . . .
C126 C 0.6588(2) 0.75599(11) 0.58668(12) 0.0244(6) Uani 1 1 d . . . . .
H126 H 0.722161 0.740230 0.578762 0.029 Uiso 1 1 calc R U . . .
C127 C 0.56089(19) 0.72946(11) 0.57110(12) 0.0190(5) Uani 1 1 d . . . . .
C128 C 0.54252(19) 0.67625(10) 0.54115(11) 0.0180(5) Uani 1 1 d . . . . .
C129 C 0.63453(19) 0.63924(10) 0.53404(13) 0.0211(6) Uani 1 1 d . . . . .
C130 C 0.6902(2) 0.61843(13) 0.59443(15) 0.0349(7) Uani 1 1 d . . . . .
H130 H 0.668467 0.626601 0.638911 0.042 Uiso 1 1 calc R U . . .
C131 C 0.7776(2) 0.58570(14) 0.58892(17) 0.0453(8) Uani 1 1 d . . . . .
H131 H 0.813703 0.572161 0.629765 0.054 Uiso 1 1 calc R U . . .
C132 C 0.8115(2) 0.57300(12) 0.52389(18) 0.0385(8) Uani 1 1 d . . . . .
H132 H 0.869929 0.550828 0.520545 0.046 Uiso 1 1 calc R U . . .
C133 C 0.7579(2) 0.59351(12) 0.46382(16) 0.0377(7) Uani 1 1 d . . . . .
H133 H 0.781026 0.585841 0.419596 0.045 Uiso 1 1 calc R U . . .
C134 C 0.6692(2) 0.62577(11) 0.46894(14) 0.0287(6) Uani 1 1 d . . . . .
H134 H 0.632584 0.638447 0.427835 0.034 Uiso 1 1 calc R U . . .
C135 C 0.44372(19) 0.65280(10) 0.51710(11) 0.0171(5) Uani 1 1 d . . . . .
C136 C 0.42353(19) 0.59801(10) 0.49063(11) 0.0192(5) Uani 1 1 d . . . . .
H136 H 0.471554 0.569207 0.486253 0.023 Uiso 1 1 calc R U . . .
C137 C 0.3188(2) 0.59427(10) 0.47198(11) 0.0196(5) Uani 1 1 d . . . . .
H137 H 0.283990 0.562642 0.452581 0.023 Uiso 1 1 calc R U . . .
C138 C 0.27556(19) 0.64644(10) 0.48766(11) 0.0168(5) Uani 1 1 d . . . . .
C139 C 0.1471(2) 0.69924(10) 0.40148(12) 0.0196(6) Uani 1 1 d . . . . .
C140 C 0.2275(2) 0.72173(11) 0.36737(12) 0.0266(6) Uani 1 1 d . . . . .
H140 H 0.294653 0.717484 0.386827 0.032 Uiso 1 1 calc R U . . .
C141 C 0.2075(2) 0.75094(12) 0.30336(13) 0.0340(7) Uani 1 1 d . . . . .
H141 H 0.261543 0.766216 0.280406 0.041 Uiso 1 1 calc R U . . .
C142 C 0.1085(2) 0.75725(12) 0.27412(13) 0.0333(7) Uani 1 1 d . . . . .
H142 H 0.095937 0.776633 0.231480 0.040 Uiso 1 1 calc R U . . .
C143 C 0.0274(2) 0.73486(11) 0.30794(13) 0.0305(7) Uani 1 1 d . . . . .
H143 H -0.039569 0.739239 0.288239 0.037 Uiso 1 1 calc R U . . .
C144 C 0.0467(2) 0.70575(11) 0.37164(12) 0.0264(6) Uani 1 1 d . . . . .
H144 H -0.007547 0.690547 0.394446 0.032 Uiso 1 1 calc R U . . .
C145 C 0.1032(2) 0.61168(11) 0.46187(12) 0.0209(6) Uani 1 1 d . . . . .
C146 C 0.31789(19) 0.81774(11) 0.48963(12) 0.0202(6) Uani 1 1 d . . . A 1
C147 C 0.33562(18) 0.69878(10) 0.67274(11) 0.0163(5) Uani 1 1 d . . . A 1
C201 C 0.0366(2) 0.64104(13) 0.75510(15) 0.0395(8) Uani 1 1 d . . . . .
H20A H 0.072543 0.674186 0.738950 0.047 Uiso 1 1 calc R U . . .
H20B H -0.035903 0.650408 0.752940 0.047 Uiso 1 1 calc R U . . .
C202 C 0.0513(2) 0.59249(14) 0.70502(15) 0.0406(8) Uani 1 1 d . . . . .
H20C H 0.014495 0.559155 0.719715 0.049 Uiso 1 1 calc R U . . .
H20D H 0.024017 0.602871 0.657674 0.049 Uiso 1 1 calc R U . . .
C203 C 0.1797(3) 0.53992(13) 0.65195(14) 0.0399(8) Uani 1 1 d . . . . .
H20E H 0.140115 0.548583 0.607780 0.048 Uiso 1 1 calc R U . . .
H20F H 0.161846 0.501729 0.666423 0.048 Uiso 1 1 calc R U . . .
C204 C 0.2912(2) 0.54283(13) 0.64166(13) 0.0363(8) Uani 1 1 d . . . . .
H20G H 0.306698 0.517717 0.603227 0.044 Uiso 1 1 calc R U . . .
H20H H 0.309249 0.581431 0.629014 0.044 Uiso 1 1 calc R U . . .
C205 C 0.4566(2) 0.53588(13) 0.69912(14) 0.0342(7) Uani 1 1 d . . . . .
H20I H 0.469830 0.576460 0.695646 0.041 Uiso 1 1 calc R U . . .
H20J H 0.477984 0.517541 0.656805 0.041 Uiso 1 1 calc R U . . .
C206 C 0.5160(2) 0.51175(12) 0.76359(13) 0.0319(7) Uani 1 1 d . . . . .
H20K H 0.494559 0.472557 0.769688 0.038 Uiso 1 1 calc R U . . .
H20L H 0.588210 0.511176 0.755047 0.038 Uiso 1 1 calc R U . . .
C207 C 0.0674(2) 0.68275(12) 0.87108(16) 0.0386(7) Uani 1 1 d . . . . .
H20M H 0.051284 0.673031 0.918728 0.046 Uiso 1 1 calc R U . . .
H20N H 0.012227 0.706451 0.850199 0.046 Uiso 1 1 calc R U . . .
C208 C 0.1655(2) 0.71633(12) 0.87497(16) 0.0370(7) Uani 1 1 d . . . . .
H20O H 0.184731 0.724384 0.827557 0.044 Uiso 1 1 calc R U . . .
H20P H 0.155956 0.752346 0.898794 0.044 Uiso 1 1 calc R U . . .
C209 C 0.3321(2) 0.71878(13) 0.92846(15) 0.0372(7) Uani 1 1 d . . . . .
H20Q H 0.319503 0.745243 0.966184 0.045 Uiso 1 1 calc R U . . .
H20R H 0.346507 0.740766 0.886997 0.045 Uiso 1 1 calc R U . . .
C210 C 0.4224(2) 0.68198(12) 0.95077(13) 0.0343(7) Uani 1 1 d . . . . .
H21A H 0.480441 0.705511 0.967418 0.041 Uiso 1 1 calc R U . . .
H21B H 0.405895 0.656919 0.989008 0.041 Uiso 1 1 calc R U . . .
C211 C 0.5511(2) 0.63295(11) 0.89499(14) 0.0288(6) Uani 1 1 d . . . . .
H21C H 0.569027 0.612849 0.938984 0.035 Uiso 1 1 calc R U . . .
H21D H 0.594418 0.666461 0.893650 0.035 Uiso 1 1 calc R U . . .
C212 C 0.5682(2) 0.59460(12) 0.83294(14) 0.0308(7) Uani 1 1 d . . . . .
H21E H 0.553991 0.616059 0.789491 0.037 Uiso 1 1 calc R U . . .
H21F H 0.639909 0.583481 0.835569 0.037 Uiso 1 1 calc R U . . .
C213 C 0.0111(2) 0.58482(13) 0.85908(15) 0.0354(7) Uani 1 1 d . . . . .
H21G H 0.000314 0.554285 0.824750 0.042 Uiso 1 1 calc R U . . .
H21H H -0.055475 0.600078 0.868359 0.042 Uiso 1 1 calc R U . . .
C214 C 0.0626(2) 0.56099(13) 0.92683(14) 0.0329(7) Uani 1 1 d . . . . .
H21I H 0.083921 0.591910 0.958702 0.039 Uiso 1 1 calc R U . . .
H21J H 0.014868 0.537037 0.950036 0.039 Uiso 1 1 calc R U . . .
C215 C 0.1967(2) 0.50127(12) 0.97182(13) 0.0284(6) Uani 1 1 d . . . . .
H21K H 0.146370 0.478437 0.994127 0.034 Uiso 1 1 calc R U . . .
H21L H 0.223165 0.529827 1.005524 0.034 Uiso 1 1 calc R U . . .
C216 C 0.2820(2) 0.46417(11) 0.95130(13) 0.0257(6) Uani 1 1 d . . . . .
H21M H 0.306533 0.440488 0.991087 0.031 Uiso 1 1 calc R U . . .
H21N H 0.257741 0.439382 0.912551 0.031 Uiso 1 1 calc R U . . .
C217 C 0.4444(2) 0.46609(11) 0.90593(13) 0.0257(6) Uani 1 1 d . . . . .
H21O H 0.420398 0.445317 0.863557 0.031 Uiso 1 1 calc R U . . .
H21P H 0.468190 0.438663 0.941904 0.031 Uiso 1 1 calc R U . . .
C218 C 0.5308(2) 0.50502(11) 0.89006(13) 0.0270(6) Uani 1 1 d . . . . .
H21Q H 0.549806 0.528110 0.931517 0.032 Uiso 1 1 calc R U . . .
H21R H 0.589949 0.482171 0.880266 0.032 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
Sn11 N101 2.109(2) . ?
Sn11 N102 2.1054(18) . ?
Sn11 N103 2.090(2) . ?
Sn11 N104 2.1199(18) . ?
Sn11 C146 2.225(3) . ?
Sn11 C147 2.221(2) . ?
K21 O201 2.7847(19) . ?
K21 O202 2.8765(18) . ?
K21 O203 2.8886(19) . ?
K21 O204 2.7404(19) . ?
K21 O205 2.8667(18) . ?
K21 O206 2.9616(17) . ?
K21 N107 2.912(3) . ?
K21 N201 3.009(2) . ?
K21 N202 2.996(2) . ?
O201 C202 1.403(3) . ?
O201 C203 1.418(3) . ?
O202 C204 1.421(3) . ?
O202 C205 1.427(3) . ?
O203 C208 1.418(3) . ?
O203 C209 1.418(3) . ?
O204 C210 1.412(3) . ?
O204 C211 1.410(3) . ?
O205 C214 1.427(3) . ?
O205 C215 1.418(3) . ?
O206 C216 1.421(3) . ?
O206 C217 1.420(3) . ?
N101 C102 1.370(3) . ?
N101 C105 1.402(3) . ?
N102 C113 1.400(3) . ?
N102 C116 1.368(3) . ?
N103 C124 1.375(3) . ?
N103 C127 1.403(3) . ?
N104 C135 1.398(3) . ?
N104 C138 1.372(3) . ?
N105 C145 1.142(3) . ?
N106 C146 1.150(3) . ?
N107 C147 1.137(3) . ?
N201 C201 1.469(3) . ?
N201 C207 1.474(4) . ?
N201 C213 1.466(3) . ?
N202 C206 1.464(3) . ?
N202 C212 1.474(3) . ?
N202 C218 1.465(3) . ?
C101 C102 1.532(3) . ?
C101 C138 1.520(3) . ?
C101 C139 1.567(3) . ?
C101 C145 1.492(3) . ?
C102 C103 1.387(3) . ?
C103 H103 0.9300 . ?
C103 C104 1.388(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.399(3) . ?
C105 C106 1.440(3) . ?
C106 C107 1.499(3) . ?
C106 C113 1.383(3) . ?
C107 C108 1.391(3) . ?
C107 C112 1.394(3) . ?
C108 H108 0.9300 . ?
C108 C109 1.387(3) . ?
C109 H109 0.9300 . ?
C109 C110 1.377(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.366(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.388(3) . ?
C112 H112 0.9300 . ?
C113 C114 1.440(3) . ?
C114 H114 0.9300 . ?
C114 C115 1.346(3) . ?
C115 H115 0.9300 . ?
C115 C116 1.447(3) . ?
C116 C117 1.409(3) . ?
C117 C118 1.500(3) . ?
C117 C124 1.411(3) . ?
C118 C119 1.395(3) . ?
C118 C123 1.385(3) . ?
C119 H119 0.9300 . ?
C119 C120 1.387(3) . ?
C120 H120 0.9300 . ?
C120 C121 1.372(4) . ?
C121 H121 0.9300 . ?
C121 C122 1.380(3) . ?
C122 H122 0.9300 . ?
C122 C123 1.392(3) . ?
C123 H123 0.9300 . ?
C124 C125 1.438(3) . ?
C125 H125 0.9300 . ?
C125 C126 1.352(3) . ?
C126 H126 0.9300 . ?
C126 C127 1.432(3) . ?
C127 C128 1.383(3) . ?
C128 C129 1.497(3) . ?
C128 C135 1.444(3) . ?
C129 C130 1.395(3) . ?
C129 C134 1.383(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.386(4) . ?
C131 H131 0.9300 . ?
C131 C132 1.374(4) . ?
C132 H132 0.9300 . ?
C132 C133 1.375(4) . ?
C133 H133 0.9300 . ?
C133 C134 1.395(4) . ?
C134 H134 0.9300 . ?
C135 C136 1.396(3) . ?
C136 H136 0.9300 . ?
C136 C137 1.390(3) . ?
C137 H137 0.9300 . ?
C137 C138 1.389(3) . ?
C139 C140 1.380(4) . ?
C139 C144 1.396(4) . ?
C140 H140 0.9300 . ?
C140 C141 1.399(3) . ?
C141 H141 0.9300 . ?
C141 C142 1.375(4) . ?
C142 H142 0.9300 . ?
C142 C143 1.383(4) . ?
C143 H143 0.9300 . ?
C143 C144 1.392(3) . ?
C144 H144 0.9300 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.504(4) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C203 C204 1.486(4) . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 C206 1.505(4) . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C207 H20M 0.9700 . ?
C207 H20N 0.9700 . ?
C207 C208 1.501(4) . ?
C208 H20O 0.9700 . ?
C208 H20P 0.9700 . ?
C209 H20Q 0.9700 . ?
C209 H20R 0.9700 . ?
C209 C210 1.496(4) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C211 C212 1.510(4) . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C213 C214 1.509(4) . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C215 C216 1.490(4) . ?
C216 H21M 0.9700 . ?
C216 H21N 0.9700 . ?
C217 H21O 0.9700 . ?
C217 H21P 0.9700 . ?
C217 C218 1.500(4) . ?
C218 H21Q 0.9700 . ?
C218 H21R 0.9700 . ?

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
N101 Sn11 N104 90.94(7) . . ?
N101 Sn11 C146 91.38(8) . . ?
N101 Sn11 C147 88.76(8) . . ?
N102 Sn11 N101 90.69(7) . . ?
N102 Sn11 N104 175.63(7) . . ?
N102 Sn11 C146 88.30(8) . . ?
N102 Sn11 C147 87.02(8) . . ?
N103 Sn11 N101 178.79(7) . . ?
N103 Sn11 N102 88.69(8) . . ?
N103 Sn11 N104 89.59(8) . . ?
N103 Sn11 C146 89.64(8) . . ?
N103 Sn11 C147 90.17(8) . . ?
N104 Sn11 C146 95.70(8) . . ?
N104 Sn11 C147 88.97(8) . . ?
C147 Sn11 C146 175.32(8) . . ?
O201 K21 O202 59.76(6) . . ?
O201 K21 O203 112.11(6) . . ?
O201 K21 O205 92.73(6) . . ?
O201 K21 O206 131.00(6) . . ?
O201 K21 N107 69.48(7) . . ?
O201 K21 N201 60.51(6) . . ?
O201 K21 N202 121.20(6) . . ?
O202 K21 O203 157.75(6) . . ?
O202 K21 O206 95.14(5) . . ?
O202 K21 N107 73.75(6) . . ?
O202 K21 N201 119.79(6) . . ?
O202 K21 N202 61.71(6) . . ?
O203 K21 O206 104.25(5) . . ?
O203 K21 N107 84.01(6) . . ?
O203 K21 N201 59.62(6) . . ?
O203 K21 N202 119.79(6) . . ?
O204 K21 O201 143.73(6) . . ?
O204 K21 O202 112.39(6) . . ?
O204 K21 O203 60.41(6) . . ?
O204 K21 O205 119.69(5) . . ?
O204 K21 O206 82.96(5) . . ?
O204 K21 N107 74.35(6) . . ?
O204 K21 N201 119.52(6) . . ?
O204 K21 N202 60.28(6) . . ?
O205 K21 O202 115.63(6) . . ?
O205 K21 O203 84.23(5) . . ?
O205 K21 O206 58.90(5) . . ?
O205 K21 N107 152.94(7) . . ?
O205 K21 N201 60.69(6) . . ?
O205 K21 N202 117.20(6) . . ?
O206 K21 N201 118.64(6) . . ?
O206 K21 N202 59.09(5) . . ?
N107 K21 O206 148.00(7) . . ?
N107 K21 N201 92.39(7) . . ?
N107 K21 N202 89.77(7) . . ?
N202 K21 N201 177.67(6) . . ?
C202 O201 K21 121.93(16) . . ?
C202 O201 C203 114.1(2) . . ?
C203 O201 K21 118.03(17) . . ?
C204 O202 K21 112.09(16) . . ?
C204 O202 C205 111.1(2) . . ?
C205 O202 K21 108.31(14) . . ?
C208 O203 K21 107.65(15) . . ?
C208 O203 C209 110.5(2) . . ?
C209 O203 K21 111.63(16) . . ?
C210 O204 K21 115.68(16) . . ?
C211 O204 K21 124.26(15) . . ?
C211 O204 C210 113.1(2) . . ?
C214 O205 K21 114.46(14) . . ?
C215 O205 K21 114.66(15) . . ?
C215 O205 C214 111.40(18) . . ?
C216 O206 K21 112.11(14) . . ?
C217 O206 K21 112.26(13) . . ?
C217 O206 C216 111.81(19) . . ?
C102 N101 Sn11 125.48(16) . . ?
C102 N101 C105 107.41(19) . . ?
C105 N101 Sn11 123.34(14) . . ?
C113 N102 Sn11 124.85(16) . . ?
C116 N102 Sn11 125.61(16) . . ?
C116 N102 C113 109.52(19) . . ?
C124 N103 Sn11 125.71(16) . . ?
C124 N103 C127 108.6(2) . . ?
C127 N103 Sn11 125.66(16) . . ?
C135 N104 Sn11 123.22(15) . . ?
C138 N104 Sn11 125.18(16) . . ?
C138 N104 C135 107.24(19) . . ?
C147 N107 K21 159.3(2) . . ?
C201 N201 K21 105.83(16) . . ?
C201 N201 C207 109.9(2) . . ?
C207 N201 K21 111.68(17) . . ?
C213 N201 K21 108.10(16) . . ?
C213 N201 C201 110.7(2) . . ?
C213 N201 C207 110.5(2) . . ?
C206 N202 K21 108.43(16) . . ?
C206 N202 C212 110.4(2) . . ?
C206 N202 C218 109.6(2) . . ?
C212 N202 K21 103.89(15) . . ?
C218 N202 K21 112.90(15) . . ?
C218 N202 C212 111.5(2) . . ?
C102 C101 C139 110.14(19) . . ?
C138 C101 C102 115.41(19) . . ?
C138 C101 C139 112.47(19) . . ?
C145 C101 C102 106.0(2) . . ?
C145 C101 C138 106.2(2) . . ?
C145 C101 C139 105.79(19) . . ?
N101 C102 C101 122.7(2) . . ?
N101 C102 C103 109.6(2) . . ?
C103 C102 C101 127.5(2) . . ?
C102 C103 H103 126.3 . . ?
C102 C103 C104 107.4(2) . . ?
C104 C103 H103 126.3 . . ?
C103 C104 H104 126.0 . . ?
C103 C104 C105 108.0(2) . . ?
C105 C104 H104 126.0 . . ?
N101 C105 C106 124.9(2) . . ?
C104 C105 N101 107.63(19) . . ?
C104 C105 C106 127.5(2) . . ?
C105 C106 C107 115.2(2) . . ?
C113 C106 C105 128.0(2) . . ?
C113 C106 C107 116.8(2) . . ?
C108 C107 C106 121.6(2) . . ?
C108 C107 C112 117.8(2) . . ?
C112 C107 C106 120.6(2) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 C107 120.7(2) . . ?
C109 C108 H108 119.6 . . ?
C108 C109 H109 119.7 . . ?
C110 C109 C108 120.6(2) . . ?
C110 C109 H109 119.7 . . ?
C109 C110 H110 120.3 . . ?
C111 C110 C109 119.3(2) . . ?
C111 C110 H110 120.3 . . ?
C110 C111 H111 119.6 . . ?
C110 C111 C112 120.7(2) . . ?
C112 C111 H111 119.6 . . ?
C107 C112 H112 119.6 . . ?
C111 C112 C107 120.8(2) . . ?
C111 C112 H112 119.6 . . ?
N102 C113 C114 106.5(2) . . ?
C106 C113 N102 125.7(2) . . ?
C106 C113 C114 127.7(2) . . ?
C113 C114 H114 125.8 . . ?
C115 C114 C113 108.4(2) . . ?
C115 C114 H114 125.8 . . ?
C114 C115 H115 125.8 . . ?
C114 C115 C116 108.5(2) . . ?
C116 C115 H115 125.8 . . ?
N102 C116 C115 107.1(2) . . ?
N102 C116 C117 126.5(2) . . ?
C117 C116 C115 126.4(2) . . ?
C116 C117 C118 118.0(2) . . ?
C116 C117 C124 125.2(2) . . ?
C124 C117 C118 116.6(2) . . ?
C119 C118 C117 121.5(2) . . ?
C123 C118 C117 120.3(2) . . ?
C123 C118 C119 118.2(2) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 C118 120.8(2) . . ?
C120 C119 H119 119.6 . . ?
C119 C120 H120 119.9 . . ?
C121 C120 C119 120.2(2) . . ?
C121 C120 H120 119.9 . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.0(2) . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.1 . . ?
C121 C122 C123 119.8(2) . . ?
C123 C122 H122 120.1 . . ?
C118 C123 C122 121.0(2) . . ?
C118 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
N103 C124 C117 126.1(2) . . ?
N103 C124 C125 107.4(2) . . ?
C117 C124 C125 126.2(2) . . ?
C124 C125 H125 125.7 . . ?
C126 C125 C124 108.6(2) . . ?
C126 C125 H125 125.7 . . ?
C125 C126 H126 125.9 . . ?
C125 C126 C127 108.1(2) . . ?
C127 C126 H126 125.9 . . ?
N103 C127 C126 107.2(2) . . ?
C128 C127 N103 126.0(2) . . ?
C128 C127 C126 126.8(2) . . ?
C127 C128 C129 116.4(2) . . ?
C127 C128 C135 126.5(2) . . ?
C135 C128 C129 117.1(2) . . ?
C130 C129 C128 120.0(2) . . ?
C134 C129 C128 122.2(2) . . ?
C134 C129 C130 117.7(2) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 C129 120.8(3) . . ?
C131 C130 H130 119.6 . . ?
C130 C131 H131 119.6 . . ?
C132 C131 C130 120.8(3) . . ?
C132 C131 H131 119.6 . . ?
C131 C132 H132 120.4 . . ?
C131 C132 C133 119.1(3) . . ?
C133 C132 H132 120.4 . . ?
C132 C133 H133 119.9 . . ?
C132 C133 C134 120.3(3) . . ?
C134 C133 H133 119.9 . . ?
C129 C134 C133 121.2(3) . . ?
C129 C134 H134 119.4 . . ?
C133 C134 H134 119.4 . . ?
N104 C135 C128 124.8(2) . . ?
C136 C135 N104 108.2(2) . . ?
C136 C135 C128 127.1(2) . . ?
C135 C136 H136 126.1 . . ?
C137 C136 C135 107.7(2) . . ?
C137 C136 H136 126.1 . . ?
C136 C137 H137 126.3 . . ?
C138 C137 C136 107.4(2) . . ?
C138 C137 H137 126.3 . . ?
N104 C138 C101 122.7(2) . . ?
N104 C138 C137 109.5(2) . . ?
C137 C138 C101 127.6(2) . . ?
C140 C139 C101 122.1(2) . . ?
C140 C139 C144 119.6(2) . . ?
C144 C139 C101 118.2(2) . . ?
C139 C140 H140 120.2 . . ?
C139 C140 C141 119.6(3) . . ?
C141 C140 H140 120.2 . . ?
C140 C141 H141 119.7 . . ?
C142 C141 C140 120.5(3) . . ?
C142 C141 H141 119.7 . . ?
C141 C142 H142 119.9 . . ?
C141 C142 C143 120.2(2) . . ?
C143 C142 H142 119.9 . . ?
C142 C143 H143 120.2 . . ?
C142 C143 C144 119.6(3) . . ?
C144 C143 H143 120.2 . . ?
C139 C144 H144 119.8 . . ?
C143 C144 C139 120.4(3) . . ?
C143 C144 H144 119.8 . . ?
N105 C145 C101 178.4(3) . . ?
N106 C146 Sn11 171.9(2) . . ?
N107 C147 Sn11 174.8(2) . . ?
N201 C201 H20A 108.5 . . ?
N201 C201 H20B 108.5 . . ?
N201 C201 C202 115.0(2) . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 H20A 108.5 . . ?
C202 C201 H20B 108.5 . . ?
O201 C202 C201 109.7(2) . . ?
O201 C202 H20C 109.7 . . ?
O201 C202 H20D 109.7 . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
O201 C203 H20E 109.8 . . ?
O201 C203 H20F 109.8 . . ?
O201 C203 C204 109.3(2) . . ?
H20E C203 H20F 108.3 . . ?
C204 C203 H20E 109.8 . . ?
C204 C203 H20F 109.8 . . ?
O202 C204 C203 110.2(2) . . ?
O202 C204 H20G 109.6 . . ?
O202 C204 H20H 109.6 . . ?
C203 C204 H20G 109.6 . . ?
C203 C204 H20H 109.6 . . ?
H20G C204 H20H 108.1 . . ?
O202 C205 H20I 109.9 . . ?
O202 C205 H20J 109.9 . . ?
O202 C205 C206 109.1(2) . . ?
H20I C205 H20J 108.3 . . ?
C206 C205 H20I 109.9 . . ?
C206 C205 H20J 109.9 . . ?
N202 C206 C205 115.2(2) . . ?
N202 C206 H20K 108.5 . . ?
N202 C206 H20L 108.5 . . ?
C205 C206 H20K 108.5 . . ?
C205 C206 H20L 108.5 . . ?
H20K C206 H20L 107.5 . . ?
N201 C207 H20M 108.9 . . ?
N201 C207 H20N 108.9 . . ?
N201 C207 C208 113.2(2) . . ?
H20M C207 H20N 107.8 . . ?
C208 C207 H20M 108.9 . . ?
C208 C207 H20N 108.9 . . ?
O203 C208 C207 109.3(2) . . ?
O203 C208 H20O 109.8 . . ?
O203 C208 H20P 109.8 . . ?
C207 C208 H20O 109.8 . . ?
C207 C208 H20P 109.8 . . ?
H20O C208 H20P 108.3 . . ?
O203 C209 H20Q 109.7 . . ?
O203 C209 H20R 109.7 . . ?
O203 C209 C210 110.0(2) . . ?
H20Q C209 H20R 108.2 . . ?
C210 C209 H20Q 109.7 . . ?
C210 C209 H20R 109.7 . . ?
O204 C210 C209 108.1(2) . . ?
O204 C210 H21A 110.1 . . ?
O204 C210 H21B 110.1 . . ?
C209 C210 H21A 110.1 . . ?
C209 C210 H21B 110.1 . . ?
H21A C210 H21B 108.4 . . ?
O204 C211 H21C 109.8 . . ?
O204 C211 H21D 109.8 . . ?
O204 C211 C212 109.3(2) . . ?
H21C C211 H21D 108.3 . . ?
C212 C211 H21C 109.8 . . ?
C212 C211 H21D 109.8 . . ?
N202 C212 C211 114.0(2) . . ?
N202 C212 H21E 108.8 . . ?
N202 C212 H21F 108.8 . . ?
C211 C212 H21E 108.8 . . ?
C211 C212 H21F 108.8 . . ?
H21E C212 H21F 107.7 . . ?
N201 C213 H21G 109.2 . . ?
N201 C213 H21H 109.2 . . ?
N201 C213 C214 112.0(2) . . ?
H21G C213 H21H 107.9 . . ?
C214 C213 H21G 109.2 . . ?
C214 C213 H21H 109.2 . . ?
O205 C214 C213 109.0(2) . . ?
O205 C214 H21I 109.9 . . ?
O205 C214 H21J 109.9 . . ?
C213 C214 H21I 109.9 . . ?
C213 C214 H21J 109.9 . . ?
H21I C214 H21J 108.3 . . ?
O205 C215 H21K 109.8 . . ?
O205 C215 H21L 109.8 . . ?
O205 C215 C216 109.4(2) . . ?
H21K C215 H21L 108.2 . . ?
C216 C215 H21K 109.8 . . ?
C216 C215 H21L 109.8 . . ?
O206 C216 C215 109.1(2) . . ?
O206 C216 H21M 109.9 . . ?
O206 C216 H21N 109.9 . . ?
C215 C216 H21M 109.9 . . ?
C215 C216 H21N 109.9 . . ?
H21M C216 H21N 108.3 . . ?
O206 C217 H21O 109.9 . . ?
O206 C217 H21P 109.9 . . ?
O206 C217 C218 109.1(2) . . ?
H21O C217 H21P 108.3 . . ?
C218 C217 H21O 109.9 . . ?
C218 C217 H21P 109.9 . . ?
N202 C218 C217 112.8(2) . . ?
N202 C218 H21Q 109.0 . . ?
N202 C218 H21R 109.0 . . ?
C217 C218 H21Q 109.0 . . ?
C217 C218 H21R 109.0 . . ?
H21Q C218 H21R 107.8 . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_exp_1252_int1
_database_code_depnum_ccdc_archive 'CCDC 2032826'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H35 K N2 O6, C18 H34 K N2 O6, 2(C6 H4 Cl2), C54 H24 B2 N18, 1[C6H4Cl2]'
_chemical_formula_sum            'C108 H114 B2 Cl6 K2 N22 O12'
_chemical_formula_weight         2224.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4390(2)
_cell_length_b                   15.2417(3)
_cell_length_c                   25.1736(6)
_cell_angle_alpha                97.018(2)
_cell_angle_beta                 91.803(2)
_cell_angle_gamma                104.868(2)
_cell_volume                     5303.07(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29492
_cell_measurement_temperature    124(7)
_cell_measurement_theta_max      29.1170
_cell_measurement_theta_min      1.9470
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by solvent layering'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            92838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 102.00   1.00   50.00    --   11.89 178.00 -60.00   64
  2  ω     38.00  74.00   1.00   50.00    --   11.89-132.00 114.00   36
  3  ω    -82.00  69.00   1.00   50.00    --  -12.20   0.00 150.00  151
  4  ω    -83.00  14.00   1.00   50.00    --  -12.20 -37.00 -30.00   97
  5  ω    -25.00  30.00   1.00   50.00    --  -12.20 -99.00-120.00   55
  6  ω    -74.00 -22.00   1.00   50.00    --  -12.20 132.00-123.41   52
  7  ω    -94.00  34.00   1.00   50.00    --  -12.20 -19.00  60.00  128
  8  ω    -73.00 -33.00   1.00   50.00    --  -12.20 130.00 148.35   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098693000
_diffrn_orient_matrix_UB_12      -0.0301393000
_diffrn_orient_matrix_UB_13      -0.0244909000
_diffrn_orient_matrix_UB_21      -0.0116052000
_diffrn_orient_matrix_UB_22      -0.0380720000
_diffrn_orient_matrix_UB_23      0.0144712000
_diffrn_orient_matrix_UB_31      -0.0486034000
_diffrn_orient_matrix_UB_32      0.0018411000
_diffrn_orient_matrix_UB_33      -0.0004345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18531
_reflns_number_total             26413
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         26413
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²+7.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2494
_refine_special_details          
;A solvent mask was calculated and 152 electrons were found in a volume 
of 330Å³ in 1 void per unit cell. This is consistent with 
the presence of 1[C6H4Cl2] per Asymmetric Unit which account 
for 148 electrons per unit cell.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C12A-C101 \\sim C102-C101
 with sigma of 0.02
 C107-C102 \\sim C17A-C12A
 with sigma of 0.02
 C108-C107 \\sim C17A-C108
 with sigma of 0.02
 C103-C102 \\sim C13A-C12A
 with sigma of 0.02
 C14A-C13A \\sim C104-C103
 with sigma of 0.02
 C105-C104 \\sim C15A-C14A
 with sigma of 0.02
 C16A-C15A \\sim C106-C105
 with sigma of 0.02
 C107-C106 \\sim C17A-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C102)
Uanis(C13A) = Uanis(C103)
Uanis(C14A) = Uanis(C104)
Uanis(C15A) = Uanis(C105)
Uanis(C106) = Uanis(C16A)
Uanis(C17A) = Uanis(C107)
4. Others
 Sof(C17A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=1-FVAR(1)
 Sof(C102)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(H10A)=Sof(C105)=Sof(H105)=
 Sof(C106)=Sof(H10B)=Sof(C107)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R)
5.b Aromatic/amide H refined with riding coordinates:
 N102(H102), N104(H104), N106(H106), N202(H202), N204(H204), N206(H206),
 C53(H53), C54(H54), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65), C66(H66),
  C103(H103), C104(H10A), C105(H105), C106(H10B), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C203(H203), C204(H20A), C205(H205), C206(H20B), C211(H211), C212(H212),
 C213(H213), C214(H214), C219(H219), C220(H220), C221(H221), C222(H222),
 C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K301 K 0.89700(5) 0.76666(5) 0.49885(3) 0.03267(15) Uani 1 1 d . . . . .
K401 K 0.82577(5) 0.31998(5) 0.02641(3) 0.03224(15) Uani 1 1 d . . . . .
Cl51 Cl 0.84611(12) 0.36819(10) 0.76701(6) 0.0849(4) Uani 1 1 d . . . . .
Cl52 Cl 1.06170(13) 0.36916(10) 0.75035(6) 0.0873(4) Uani 1 1 d . . . . .
Cl61 Cl 0.76217(8) 0.77053(8) 0.24107(4) 0.0597(3) Uani 1 1 d . . . . .
Cl62 Cl 0.93804(8) 0.80089(9) 0.16850(5) 0.0658(3) Uani 1 1 d . . . . .
O301 O 0.94338(19) 0.82705(19) 0.60957(10) 0.0475(6) Uani 1 1 d . . . . .
O302 O 1.05584(19) 0.7254(2) 0.54937(13) 0.0562(7) Uani 1 1 d . . . . .
O303 O 0.84374(16) 0.91964(16) 0.46814(10) 0.0368(5) Uani 1 1 d . . . . .
O304 O 0.98788(17) 0.85936(16) 0.41365(10) 0.0388(5) Uani 1 1 d . . . . .
O305 O 0.72229(16) 0.65511(17) 0.51973(9) 0.0383(5) Uani 1 1 d . . . . .
O306 O 0.84208(18) 0.58402(17) 0.44985(10) 0.0429(6) Uani 1 1 d . . . . .
O401 O 0.8342(2) 0.51232(17) 0.02925(11) 0.0472(6) Uani 1 1 d . . . . .
O402 O 0.9704(2) 0.4594(2) 0.08974(11) 0.0540(7) Uani 1 1 d . . . . .
O403 O 0.64265(18) 0.25147(17) 0.05781(11) 0.0468(6) Uani 1 1 d . . . . .
O404 O 0.79048(18) 0.17936(18) 0.09117(10) 0.0428(6) Uani 1 1 d . . . . .
O405 O 0.76191(17) 0.25925(17) -0.08038(9) 0.0379(5) Uani 1 1 d . . . . .
O406 O 0.93723(17) 0.22965(18) -0.04332(11) 0.0451(6) Uani 1 1 d . . . . .
N101 N 0.58320(19) 0.21081(17) 0.37518(9) 0.0288(5) Uani 1 1 d . . . . .
N102 N 0.56431(17) 0.35634(17) 0.41287(9) 0.0260(5) Uani 1 1 d . . . . .
H102 H 0.566911 0.395674 0.440823 0.031 Uiso 1 1 calc R U . . .
N103 N 0.51190(18) 0.29734(16) 0.31913(9) 0.0279(5) Uani 1 1 d . . . . .
N104 N 0.36163(17) 0.21296(16) 0.27252(9) 0.0232(5) Uani 1 1 d . . . . .
H104 H 0.303609 0.211614 0.262779 0.028 Uiso 1 1 calc R U . . .
N105 N 0.48036(16) 0.13206(15) 0.29585(9) 0.0206(4) Uani 1 1 d . . . . .
N106 N 0.49844(17) 0.04958(16) 0.36920(10) 0.0267(5) Uani 1 1 d . . . . .
H106 H 0.479951 0.000116 0.383556 0.032 Uiso 1 1 calc R U . . .
N107 N 0.7317(4) 0.0602(5) 0.3642(3) 0.1070(18) Uani 1 1 d . . . . .
N108 N 0.7306(3) 0.2375(4) 0.27112(17) 0.0783(13) Uani 1 1 d . . . . .
N109 N 0.7157(3) 0.4773(4) 0.3365(2) 0.0875(15) Uani 1 1 d . . . . .
N201 N 0.28275(19) 0.19463(16) 0.09147(9) 0.0292(5) Uani 1 1 d . . . . .
N202 N 0.37253(18) 0.34247(16) 0.07506(10) 0.0279(5) Uani 1 1 d . . . . .
H202 H 0.390933 0.380730 0.052637 0.033 Uiso 1 1 calc R U . . .
N203 N 0.39342(18) 0.29082(16) 0.16255(9) 0.0260(5) Uani 1 1 d . . . . .
N204 N 0.50883(16) 0.22178(15) 0.19852(9) 0.0222(4) Uani 1 1 d . . . . .
H204 H 0.567338 0.227354 0.209461 0.027 Uiso 1 1 calc R U . . .
N205 N 0.35249(16) 0.12492(15) 0.16022(9) 0.0216(4) Uani 1 1 d . . . . .
N206 N 0.30250(17) 0.03893(16) 0.07285(9) 0.0257(5) Uani 1 1 d . . . . .
H206 H 0.302941 -0.008187 0.050360 0.031 Uiso 1 1 calc R U . . .
N207 N 0.0637(3) 0.0294(3) 0.07903(19) 0.0708(11) Uani 1 1 d . . . . .
N208 N 0.1502(3) 0.2125(2) 0.20478(15) 0.0543(8) Uani 1 1 d . . . . .
N209 N 0.2811(3) 0.4697(2) 0.16658(15) 0.0519(8) Uani 1 1 d . . . . .
N301 N 0.76192(19) 0.8501(2) 0.56398(11) 0.0370(6) Uani 1 1 d . . . . .
N302 N 1.0369(2) 0.6855(2) 0.43276(16) 0.0541(9) Uani 1 1 d . . . . .
N401 N 0.6631(2) 0.37705(19) -0.02299(13) 0.0401(6) Uani 1 1 d . . . . .
N402 N 0.9901(2) 0.2690(3) 0.07444(14) 0.0539(9) Uani 1 1 d . . . . .
C51 C 0.9295(3) 0.4669(3) 0.75460(16) 0.0545(10) Uani 1 1 d . . . . .
C52 C 1.0235(3) 0.4674(3) 0.74633(16) 0.0546(10) Uani 1 1 d . . . . .
C53 C 1.0881(3) 0.5452(4) 0.73527(18) 0.0603(11) Uani 1 1 d . . . . .
H53 H 1.151130 0.545071 0.728667 0.072 Uiso 1 1 calc R U . . .
C54 C 1.0568(4) 0.6247(3) 0.73417(18) 0.0640(12) Uani 1 1 d . . . . .
H54 H 1.099272 0.678676 0.727302 0.077 Uiso 1 1 calc R U . . .
C55 C 0.9632(4) 0.6224(3) 0.74329(18) 0.0587(11) Uani 1 1 d . . . . .
H55 H 0.942465 0.675101 0.742090 0.070 Uiso 1 1 calc R U . . .
C56 C 0.9003(4) 0.5452(3) 0.75397(17) 0.0596(11) Uani 1 1 d . . . . .
H56 H 0.837429 0.545389 0.760870 0.072 Uiso 1 1 calc R U . . .
C61 C 0.8295(3) 0.8808(3) 0.23564(14) 0.0436(8) Uani 1 1 d . . . . .
C62 C 0.9080(3) 0.8933(3) 0.20402(15) 0.0463(9) Uani 1 1 d . . . . .
C63 C 0.9636(3) 0.9821(3) 0.19982(18) 0.0545(10) Uani 1 1 d . . . . .
H63 H 1.016211 0.991240 0.178815 0.065 Uiso 1 1 calc R U . . .
C64 C 0.9389(4) 1.0544(3) 0.22709(18) 0.0634(13) Uani 1 1 d . . . . .
H64 H 0.975914 1.113524 0.225265 0.076 Uiso 1 1 calc R U . . .
C65 C 0.8591(4) 1.0415(3) 0.25773(18) 0.0631(12) Uani 1 1 d . . . . .
H65 H 0.841664 1.091879 0.274989 0.076 Uiso 1 1 calc R U . . .
C66 C 0.8053(3) 0.9531(3) 0.26251(16) 0.0553(10) Uani 1 1 d . . . . .
H66 H 0.753309 0.944033 0.283981 0.066 Uiso 1 1 calc R U . . .
C101 C 0.5782(3) 0.1237(2) 0.39232(12) 0.0390(8) Uani 1 1 d D . . . .
C102 C 0.5844(17) 0.1432(7) 0.4516(3) 0.025(2) Uani 0.727(9) 1 d D . P A 1
C103 C 0.5866(9) 0.0882(9) 0.4916(4) 0.030(2) Uani 0.727(9) 1 d D . P A 1
H103 H 0.586935 0.027302 0.482345 0.036 Uiso 0.727(9) 1 calc R U P A 1
C104 C 0.5884(6) 0.1229(5) 0.5446(4) 0.0396(19) Uani 0.727(9) 1 d D . P A 1
H10A H 0.592382 0.086595 0.571220 0.047 Uiso 0.727(9) 1 calc R U P A 1
C105 C 0.5842(5) 0.2139(4) 0.5582(2) 0.0404(13) Uani 0.727(9) 1 d D . P A 1
H105 H 0.583438 0.237007 0.594097 0.048 Uiso 0.727(9) 1 calc R U P A 1
C106 C 0.5812(4) 0.2699(3) 0.51879(17) 0.0329(11) Uani 0.727(9) 1 d D . P A 1
H10B H 0.577811 0.329937 0.527906 0.039 Uiso 0.727(9) 1 calc R U P A 1
C107 C 0.5835(4) 0.2340(5) 0.4655(2) 0.0253(13) Uani 0.727(9) 1 d D . P A 1
C108 C 0.58144(19) 0.2766(2) 0.41604(11) 0.0251(5) Uani 1 1 d D . . . .
C109 C 0.5414(3) 0.3739(2) 0.36107(13) 0.0402(8) Uani 1 1 d . . . . .
C110 C 0.4613(3) 0.4212(2) 0.35814(12) 0.0338(7) Uani 1 1 d . . . . .
C111 C 0.4495(3) 0.5016(2) 0.38618(14) 0.0442(9) Uani 1 1 d . . . . .
H111 H 0.496340 0.537407 0.411656 0.053 Uiso 1 1 calc R U . . .
C112 C 0.3662(3) 0.5269(3) 0.37520(16) 0.0505(10) Uani 1 1 d . . . . .
H112 H 0.358303 0.581437 0.392880 0.061 Uiso 1 1 calc R U . . .
C113 C 0.2942(3) 0.4730(3) 0.33852(16) 0.0502(10) Uani 1 1 d . . . . .
H113 H 0.238696 0.491432 0.332294 0.060 Uiso 1 1 calc R U . . .
C114 C 0.3046(3) 0.3913(2) 0.31090(13) 0.0379(7) Uani 1 1 d . . . . .
H114 H 0.256477 0.354263 0.286494 0.045 Uiso 1 1 calc R U . . .
C115 C 0.3888(2) 0.3673(2) 0.32110(12) 0.0297(6) Uani 1 1 d . . . . .
C116 C 0.4182(2) 0.28436(19) 0.30024(11) 0.0257(6) Uani 1 1 d . . . . .
C117 C 0.40074(18) 0.13436(18) 0.25843(10) 0.0205(5) Uani 1 1 d . . . . .
C118 C 0.32776(19) 0.04524(18) 0.26393(10) 0.0213(5) Uani 1 1 d . . . . .
C119 C 0.23647(19) 0.00671(19) 0.23869(11) 0.0242(5) Uani 1 1 d . . . . .
H119 H 0.210891 0.036892 0.214362 0.029 Uiso 1 1 calc R U . . .
C120 C 0.1849(2) -0.0776(2) 0.25075(12) 0.0281(6) Uani 1 1 d . . . . .
H120 H 0.123984 -0.104305 0.234122 0.034 Uiso 1 1 calc R U . . .
C121 C 0.2223(2) -0.1234(2) 0.28737(12) 0.0318(6) Uani 1 1 d . . . . .
H121 H 0.187300 -0.180992 0.293877 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3118(2) -0.0834(2) 0.31420(13) 0.0315(6) Uani 1 1 d . . . . .
H122 H 0.336247 -0.112327 0.339684 0.038 Uiso 1 1 calc R U . . .
C123 C 0.36356(19) 0.00093(19) 0.30184(11) 0.0241(5) Uani 1 1 d . . . . .
C124 C 0.45601(19) 0.06148(19) 0.32556(11) 0.0230(5) Uani 1 1 d . . . . .
C125 C 0.6665(4) 0.0916(4) 0.3763(2) 0.0731(14) Uani 1 1 d . . . . .
C126 C 0.6531(2) 0.2330(2) 0.28657(11) 0.0299(6) Uani 1 1 d . . . . .
C127 C 0.6421(3) 0.4346(3) 0.34642(18) 0.0571(10) Uani 1 1 d . . . . .
C201 C 0.2476(3) 0.1042(2) 0.06113(12) 0.0333(7) Uani 1 1 d . . . . .
C202 C 0.2561(2) 0.1235(2) 0.00360(11) 0.0279(6) Uani 1 1 d . . . . .
C203 C 0.2294(2) 0.0639(2) -0.04383(12) 0.0359(7) Uani 1 1 d . . . . .
H203 H 0.202026 0.001726 -0.043535 0.043 Uiso 1 1 calc R U . . .
C204 C 0.2447(2) 0.1001(2) -0.09156(12) 0.0365(7) Uani 1 1 d . . . . .
H20A H 0.226290 0.061865 -0.123933 0.044 Uiso 1 1 calc R U . . .
C205 C 0.2872(3) 0.1925(2) -0.09175(13) 0.0385(7) Uani 1 1 d . . . . .
H205 H 0.296448 0.215424 -0.124325 0.046 Uiso 1 1 calc R U . . .
C206 C 0.3161(2) 0.2512(2) -0.04460(12) 0.0342(7) Uani 1 1 d . . . . .
H20B H 0.346852 0.312709 -0.044972 0.041 Uiso 1 1 calc R U . . .
C207 C 0.2980(2) 0.2158(2) 0.00361(11) 0.0253(5) Uani 1 1 d . . . . .
C208 C 0.3205(2) 0.25912(19) 0.05956(11) 0.0237(5) Uani 1 1 d . . . . .
C209 C 0.3975(2) 0.3670(2) 0.13189(13) 0.0318(6) Uani 1 1 d . . . . .
C210 C 0.5002(2) 0.42531(19) 0.14549(12) 0.0294(6) Uani 1 1 d . . . . .
C211 C 0.5441(2) 0.5125(2) 0.13430(14) 0.0365(7) Uani 1 1 d . . . . .
H211 H 0.511151 0.544462 0.114898 0.044 Uiso 1 1 calc R U . . .
C212 C 0.6389(3) 0.5501(2) 0.15311(15) 0.0417(8) Uani 1 1 d . . . . .
H212 H 0.670053 0.608663 0.146266 0.050 Uiso 1 1 calc R U . . .
C213 C 0.6886(3) 0.5026(2) 0.18197(15) 0.0433(8) Uani 1 1 d . . . . .
H213 H 0.752093 0.529937 0.194382 0.052 Uiso 1 1 calc R U . . .
C214 C 0.6445(2) 0.4145(2) 0.19249(14) 0.0372(7) Uani 1 1 d . . . . .
H214 H 0.677829 0.381725 0.210991 0.045 Uiso 1 1 calc R U . . .
C215 C 0.5494(2) 0.3775(2) 0.17450(11) 0.0281(6) Uani 1 1 d . . . . .
C216 C 0.4836(2) 0.28802(19) 0.18078(10) 0.0245(5) Uani 1 1 d . . . . .
C217 C 0.43464(19) 0.13637(18) 0.19950(10) 0.0205(5) Uani 1 1 d . . . . .
C218 C 0.47198(19) 0.05369(18) 0.18082(10) 0.0225(5) Uani 1 1 d . . . . .
C219 C 0.5482(2) 0.0257(2) 0.20201(12) 0.0271(6) Uani 1 1 d . . . . .
H219 H 0.584194 0.057668 0.232920 0.033 Uiso 1 1 calc R U . . .
C220 C 0.5682(2) -0.0516(2) 0.17522(14) 0.0361(7) Uani 1 1 d . . . . .
H220 H 0.617275 -0.073268 0.189064 0.043 Uiso 1 1 calc R U . . .
C221 C 0.5159(2) -0.0976(2) 0.12763(16) 0.0443(9) Uani 1 1 d . . . . .
H221 H 0.532103 -0.148243 0.109874 0.053 Uiso 1 1 calc R U . . .
C222 C 0.4405(2) -0.0690(2) 0.10654(14) 0.0374(7) Uani 1 1 d . . . . .
H222 H 0.405379 -0.099583 0.075072 0.045 Uiso 1 1 calc R U . . .
C223 C 0.41963(19) 0.00689(19) 0.13426(11) 0.0257(6) Uani 1 1 d . . . . .
C224 C 0.35024(19) 0.05680(18) 0.11920(11) 0.0234(5) Uani 1 1 d . . . . .
C225 C 0.1436(3) 0.0638(3) 0.07123(18) 0.0527(9) Uani 1 1 d . . . . .
C226 C 0.2205(2) 0.20977(18) 0.18361(11) 0.0230(5) Uani 1 1 d . . . . .
C227 C 0.3293(3) 0.4236(2) 0.15302(14) 0.0395(7) Uani 1 1 d . . . . .
C301 C 0.8141(3) 0.8980(3) 0.61455(15) 0.0498(9) Uani 1 1 d . . . . .
H30A H 0.768603 0.914957 0.638708 0.060 Uiso 1 1 calc R U . . .
H30B H 0.858882 0.954070 0.607464 0.060 Uiso 1 1 calc R U . . .
C302 C 0.8684(3) 0.8423(3) 0.64186(15) 0.0579(11) Uani 1 1 d . . . . .
H30C H 0.895349 0.874739 0.676766 0.070 Uiso 1 1 calc R U . . .
H30D H 0.825321 0.784166 0.647037 0.070 Uiso 1 1 calc R U . . .
C303 C 0.9918(4) 0.7675(3) 0.63162(18) 0.0625(12) Uani 1 1 d . . . . .
H30E H 0.949933 0.705822 0.627711 0.075 Uiso 1 1 calc R U . . .
H30F H 1.008216 0.788092 0.669559 0.075 Uiso 1 1 calc R U . . .
C304 C 1.0797(4) 0.7675(3) 0.6035(2) 0.0694(14) Uani 1 1 d . . . . .
H30G H 1.118257 0.829994 0.604125 0.083 Uiso 1 1 calc R U . . .
H30H H 1.117357 0.734429 0.621759 0.083 Uiso 1 1 calc R U . . .
C305 C 1.1376(3) 0.7325(3) 0.5189(3) 0.0710(15) Uani 1 1 d . . . . .
H30I H 1.188648 0.718178 0.539218 0.085 Uiso 1 1 calc R U . . .
H30J H 1.160552 0.794560 0.510438 0.085 Uiso 1 1 calc R U . . .
C306 C 1.1096(3) 0.6662(3) 0.4679(3) 0.0724(16) Uani 1 1 d . . . . .
H30K H 1.166565 0.667252 0.448267 0.087 Uiso 1 1 calc R U . . .
H30L H 1.085584 0.604903 0.477161 0.087 Uiso 1 1 calc R U . . .
C307 C 0.7281(3) 0.9143(3) 0.53421(16) 0.0450(8) Uani 1 1 d . . . . .
H30M H 0.699729 0.952412 0.558860 0.054 Uiso 1 1 calc R U . . .
H30N H 0.678178 0.879522 0.507447 0.054 Uiso 1 1 calc R U . . .
C308 C 0.8058(3) 0.9755(3) 0.50661(17) 0.0448(8) Uani 1 1 d . . . . .
H30O H 0.779458 1.017653 0.488917 0.054 Uiso 1 1 calc R U . . .
H30P H 0.856467 1.011021 0.532786 0.054 Uiso 1 1 calc R U . . .
C309 C 0.9034(2) 0.9726(2) 0.43323(15) 0.0398(8) Uani 1 1 d . . . . .
H30Q H 0.960959 1.011404 0.453212 0.048 Uiso 1 1 calc R U . . .
H30R H 0.869496 1.011602 0.417654 0.048 Uiso 1 1 calc R U . . .
C310 C 0.9296(3) 0.9098(3) 0.39039(14) 0.0408(8) Uani 1 1 d . . . . .
H31A H 0.871994 0.867902 0.372258 0.049 Uiso 1 1 calc R U . . .
H31B H 0.964763 0.944554 0.364206 0.049 Uiso 1 1 calc R U . . .
C311 C 1.0163(4) 0.8000(3) 0.37320(19) 0.0695(15) Uani 1 1 d . . . . .
H31C H 1.048301 0.834845 0.346182 0.083 Uiso 1 1 calc R U . . .
H31D H 0.960174 0.754535 0.355955 0.083 Uiso 1 1 calc R U . . .
C312 C 1.0829(4) 0.7536(4) 0.3982(2) 0.0774(17) Uani 1 1 d . . . . .
H31E H 1.112213 0.723245 0.369803 0.093 Uiso 1 1 calc R U . . .
H31F H 1.133873 0.799912 0.419339 0.093 Uiso 1 1 calc R U . . .
C313 C 0.6788(3) 0.7761(3) 0.57372(15) 0.0450(8) Uani 1 1 d . . . . .
H31G H 0.625222 0.801895 0.581791 0.054 Uiso 1 1 calc R U . . .
H31H H 0.694566 0.749789 0.604880 0.054 Uiso 1 1 calc R U . . .
C314 C 0.6485(2) 0.7010(3) 0.52671(15) 0.0419(8) Uani 1 1 d . . . . .
H31I H 0.589110 0.658064 0.533383 0.050 Uiso 1 1 calc R U . . .
H31J H 0.637820 0.727029 0.494488 0.050 Uiso 1 1 calc R U . . .
C315 C 0.6902(3) 0.5708(3) 0.48499(16) 0.0455(8) Uani 1 1 d . . . . .
H31K H 0.666244 0.581862 0.450685 0.055 Uiso 1 1 calc R U . . .
H31L H 0.638214 0.529968 0.500453 0.055 Uiso 1 1 calc R U . . .
C316 C 0.7711(3) 0.5272(3) 0.47693(16) 0.0438(8) Uani 1 1 d . . . . .
H31M H 0.798004 0.519681 0.511334 0.053 Uiso 1 1 calc R U . . .
H31N H 0.747974 0.467270 0.455920 0.053 Uiso 1 1 calc R U . . .
C317 C 0.9112(3) 0.5389(3) 0.43011(19) 0.0545(10) Uani 1 1 d . . . . .
H31O H 0.879533 0.483253 0.406595 0.065 Uiso 1 1 calc R U . . .
H31P H 0.944881 0.522519 0.459733 0.065 Uiso 1 1 calc R U . . .
C318 C 0.9810(4) 0.6020(3) 0.39989(19) 0.0642(13) Uani 1 1 d . . . . .
H31Q H 1.024831 0.569246 0.383883 0.077 Uiso 1 1 calc R U . . .
H31R H 0.945885 0.618737 0.370969 0.077 Uiso 1 1 calc R U . . .
C401 C 0.6300(3) 0.3245(3) -0.07545(17) 0.0492(9) Uani 1 1 d . . . . .
H40A H 0.592761 0.356533 -0.094774 0.059 Uiso 1 1 calc R U . . .
H40B H 0.588111 0.265535 -0.070685 0.059 Uiso 1 1 calc R U . . .
C402 C 0.7117(3) 0.3092(3) -0.10887(15) 0.0456(8) Uani 1 1 d . . . . .
H40C H 0.686623 0.275065 -0.143649 0.055 Uiso 1 1 calc R U . . .
H40D H 0.754335 0.367512 -0.114318 0.055 Uiso 1 1 calc R U . . .
C403 C 0.8174(3) 0.2138(3) -0.11413(14) 0.0422(8) Uani 1 1 d . . . . .
H40E H 0.862991 0.258002 -0.131519 0.051 Uiso 1 1 calc R U . . .
H40F H 0.775811 0.170121 -0.141682 0.051 Uiso 1 1 calc R U . . .
C404 C 0.8696(3) 0.1653(2) -0.08040(17) 0.0453(8) Uani 1 1 d . . . . .
H40G H 0.823991 0.124441 -0.061119 0.054 Uiso 1 1 calc R U . . .
H40H H 0.902531 0.128786 -0.103213 0.054 Uiso 1 1 calc R U . . .
C405 C 1.0015(3) 0.1895(3) -0.0166(2) 0.0607(11) Uani 1 1 d . . . . .
H40I H 1.048566 0.176860 -0.040995 0.073 Uiso 1 1 calc R U . . .
H40J H 0.965822 0.131915 -0.006015 0.073 Uiso 1 1 calc R U . . .
C406 C 1.0521(3) 0.2530(4) 0.0324(2) 0.0616(12) Uani 1 1 d . . . . .
H40K H 1.100994 0.227518 0.046900 0.074 Uiso 1 1 calc R U . . .
H40L H 1.084465 0.311450 0.021489 0.074 Uiso 1 1 calc R U . . .
C407 C 0.6920(3) 0.4750(2) -0.02869(19) 0.0514(10) Uani 1 1 d . . . . .
H40M H 0.634726 0.494754 -0.036228 0.062 Uiso 1 1 calc R U . . .
H40N H 0.730877 0.483065 -0.059332 0.062 Uiso 1 1 calc R U . . .
C408 C 0.7467(3) 0.5351(3) 0.0190(2) 0.0571(11) Uani 1 1 d . . . . .
H40O H 0.760082 0.598549 0.012771 0.069 Uiso 1 1 calc R U . . .
H40P H 0.708519 0.527934 0.049938 0.069 Uiso 1 1 calc R U . . .
C409 C 0.8866(4) 0.5696(3) 0.07513(18) 0.0601(11) Uani 1 1 d . . . . .
H40Q H 0.851984 0.557314 0.106964 0.072 Uiso 1 1 calc R U . . .
H40R H 0.894415 0.633509 0.070930 0.072 Uiso 1 1 calc R U . . .
C410 C 0.9808(4) 0.5510(3) 0.08073(18) 0.0612(12) Uani 1 1 d . . . . .
H41A H 1.014313 0.561849 0.048386 0.073 Uiso 1 1 calc R U . . .
H41B H 1.018851 0.592255 0.110524 0.073 Uiso 1 1 calc R U . . .
C411 C 1.0593(3) 0.4395(3) 0.09772(18) 0.0605(11) Uani 1 1 d . . . . .
H41C H 1.099492 0.485253 0.124848 0.073 Uiso 1 1 calc R U . . .
H41D H 1.091965 0.440661 0.064633 0.073 Uiso 1 1 calc R U . . .
C412 C 1.0428(3) 0.3466(3) 0.11533(18) 0.0620(12) Uani 1 1 d . . . . .
H41E H 1.104534 0.336799 0.125064 0.074 Uiso 1 1 calc R U . . .
H41F H 1.006883 0.345748 0.147271 0.074 Uiso 1 1 calc R U . . .
C413 C 0.5851(3) 0.3591(3) 0.01373(19) 0.0506(9) Uani 1 1 d . . . . .
H41G H 0.527597 0.368085 -0.003249 0.061 Uiso 1 1 calc R U . . .
H41H H 0.602799 0.403188 0.045960 0.061 Uiso 1 1 calc R U . . .
C414 C 0.5628(3) 0.2637(3) 0.02925(17) 0.0459(9) Uani 1 1 d . . . . .
H41I H 0.508109 0.254288 0.051264 0.055 Uiso 1 1 calc R U . . .
H41J H 0.546492 0.218942 -0.002757 0.055 Uiso 1 1 calc R U . . .
C415 C 0.6245(3) 0.1629(3) 0.07451(18) 0.0522(10) Uani 1 1 d . . . . .
H41K H 0.623692 0.117230 0.043944 0.063 Uiso 1 1 calc R U . . .
H41L H 0.562481 0.147794 0.089778 0.063 Uiso 1 1 calc R U . . .
C416 C 0.7001(3) 0.1632(3) 0.11450(17) 0.0554(10) Uani 1 1 d . . . . .
H41M H 0.702420 0.210633 0.144319 0.066 Uiso 1 1 calc R U . . .
H41N H 0.686198 0.104669 0.128134 0.066 Uiso 1 1 calc R U . . .
C417 C 0.8660(3) 0.1868(3) 0.12980(17) 0.0613(12) Uani 1 1 d . . . . .
H41O H 0.850592 0.135383 0.150117 0.074 Uiso 1 1 calc R U . . .
H41P H 0.875061 0.242809 0.154529 0.074 Uiso 1 1 calc R U . . .
C418 C 0.9553(3) 0.1876(3) 0.1016(2) 0.0610(12) Uani 1 1 d . . . . .
H41Q H 1.005278 0.184664 0.127474 0.073 Uiso 1 1 calc R U . . .
H41R H 0.943431 0.133301 0.075275 0.073 Uiso 1 1 calc R U . . .
B101 B 0.5584(2) 0.2188(2) 0.31701(13) 0.0262(6) Uani 1 1 d . . . . .
B201 B 0.3115(2) 0.2049(2) 0.15136(12) 0.0243(6) Uani 1 1 d . . . . .
C17A C 0.6073(16) 0.2434(15) 0.4651(6) 0.0253(13) Uani 0.273(9) 1 d D . P A 2
C16A C 0.6269(12) 0.2847(10) 0.5178(5) 0.0329(11) Uani 0.273(9) 1 d D . P A 2
H16A H 0.638091 0.347729 0.526902 0.039 Uiso 0.273(9) 1 calc R U P A 2
C15A C 0.6288(13) 0.2278(11) 0.5558(6) 0.0404(13) Uani 0.273(9) 1 d D . P A 2
H15A H 0.640605 0.251880 0.591862 0.048 Uiso 0.273(9) 1 calc R U P A 2
C14A C 0.613(2) 0.1332(14) 0.5403(14) 0.0396(19) Uani 0.273(9) 1 d D . P A 2
H14A H 0.607975 0.096252 0.567492 0.047 Uiso 0.273(9) 1 calc R U P A 2
C13A C 0.604(3) 0.091(3) 0.4886(11) 0.030(2) Uani 0.273(9) 1 d D . P A 2
H13A H 0.603572 0.029647 0.479226 0.036 Uiso 0.273(9) 1 calc R U P A 2
C12A C 0.597(5) 0.150(2) 0.4513(7) 0.025(2) Uani 0.273(9) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K301 O301 2.829(3) . ?
K301 O302 2.833(3) . ?
K301 O303 2.820(2) . ?
K301 O304 2.878(2) . ?
K301 O305 2.763(2) . ?
K301 O306 2.805(3) . ?
K301 N301 3.013(3) . ?
K301 N302 3.061(3) . ?
K401 O401 2.895(3) . ?
K401 O402 2.846(3) . ?
K401 O403 2.761(3) . ?
K401 O404 2.803(2) . ?
K401 O405 2.780(2) . ?
K401 O406 2.879(3) . ?
K401 N401 2.992(3) . ?
K401 N402 2.948(3) . ?
Cl51 C51 1.737(5) . ?
Cl52 C52 1.737(4) . ?
Cl61 C61 1.736(4) . ?
Cl62 C62 1.733(5) . ?
O301 C302 1.423(5) . ?
O301 C303 1.430(5) . ?
O302 C304 1.426(6) . ?
O302 C305 1.416(6) . ?
O303 C308 1.426(4) . ?
O303 C309 1.425(4) . ?
O304 C310 1.433(4) . ?
O304 C311 1.419(5) . ?
O305 C314 1.421(4) . ?
O305 C315 1.423(4) . ?
O306 C316 1.413(4) . ?
O306 C317 1.419(5) . ?
O401 C408 1.418(5) . ?
O401 C409 1.424(5) . ?
O402 C410 1.413(5) . ?
O402 C411 1.407(6) . ?
O403 C414 1.404(5) . ?
O403 C415 1.425(4) . ?
O404 C416 1.424(5) . ?
O404 C417 1.410(5) . ?
O405 C402 1.416(4) . ?
O405 C403 1.424(4) . ?
O406 C404 1.419(5) . ?
O406 C405 1.428(5) . ?
N101 C101 1.431(4) . ?
N101 C108 1.352(4) . ?
N101 B101 1.523(4) . ?
N102 H102 0.8600 . ?
N102 C108 1.312(4) . ?
N102 C109 1.408(4) . ?
N103 C109 1.440(4) . ?
N103 C116 1.377(4) . ?
N103 B101 1.512(4) . ?
N104 H104 0.8600 . ?
N104 C116 1.288(4) . ?
N104 C117 1.461(3) . ?
N105 C117 1.473(3) . ?
N105 C124 1.364(3) . ?
N105 B101 1.525(4) . ?
N106 H106 0.8600 . ?
N106 C101 1.439(4) . ?
N106 C124 1.295(4) . ?
N107 C125 1.192(7) . ?
N108 C126 1.184(5) . ?
N109 C127 1.149(6) . ?
N201 C201 1.450(4) . ?
N201 C208 1.362(4) . ?
N201 B201 1.529(4) . ?
N202 H202 0.8600 . ?
N202 C208 1.304(4) . ?
N202 C209 1.444(4) . ?
N203 C209 1.461(4) . ?
N203 C216 1.380(4) . ?
N203 B201 1.512(4) . ?
N204 H204 0.8600 . ?
N204 C216 1.281(4) . ?
N204 C217 1.462(3) . ?
N205 C217 1.481(3) . ?
N205 C224 1.365(3) . ?
N205 B201 1.522(4) . ?
N206 H206 0.8600 . ?
N206 C201 1.472(4) . ?
N206 C224 1.298(4) . ?
N207 C225 1.171(6) . ?
N208 C226 1.169(5) . ?
N209 C227 1.142(5) . ?
N301 C301 1.467(5) . ?
N301 C307 1.469(5) . ?
N301 C313 1.471(4) . ?
N302 C306 1.461(6) . ?
N302 C312 1.476(5) . ?
N302 C318 1.460(7) . ?
N401 C401 1.455(5) . ?
N401 C407 1.470(4) . ?
N401 C413 1.472(5) . ?
N402 C406 1.446(6) . ?
N402 C412 1.493(6) . ?
N402 C418 1.472(5) . ?
C51 C52 1.378(7) . ?
C51 C56 1.366(7) . ?
C52 C53 1.372(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.401(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.351(7) . ?
C56 H56 0.9300 . ?
C61 C62 1.393(5) . ?
C61 C66 1.351(6) . ?
C62 C63 1.403(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.392(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.393(6) . ?
C66 H66 0.9300 . ?
C101 C102 1.480(7) . ?
C101 C125 1.527(7) . ?
C101 C12A 1.487(15) . ?
C102 C103 1.393(7) . ?
C102 C107 1.389(8) . ?
C103 H103 0.9300 . ?
C103 C104 1.369(7) . ?
C104 H10A 0.9300 . ?
C104 C105 1.404(8) . ?
C105 H105 0.9300 . ?
C105 C106 1.393(6) . ?
C106 H10B 0.9300 . ?
C106 C107 1.391(6) . ?
C107 C108 1.475(6) . ?
C108 C17A 1.463(14) . ?
C109 C110 1.517(5) . ?
C109 C127 1.591(6) . ?
C110 C111 1.389(4) . ?
C110 C115 1.396(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.383(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.387(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.395(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.383(5) . ?
C115 C116 1.476(4) . ?
C117 C118 1.515(4) . ?
C117 C217 1.578(3) . ?
C118 C119 1.395(4) . ?
C118 C123 1.393(4) . ?
C119 H119 0.9300 . ?
C119 C120 1.385(4) . ?
C120 H120 0.9300 . ?
C120 C121 1.396(4) . ?
C121 H121 0.9300 . ?
C121 C122 1.392(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.388(4) . ?
C123 C124 1.474(4) . ?
C126 B101 1.569(4) . ?
C201 C202 1.515(4) . ?
C201 C225 1.512(6) . ?
C202 C203 1.387(4) . ?
C202 C207 1.382(4) . ?
C203 H203 0.9300 . ?
C203 C204 1.383(5) . ?
C204 H20A 0.9300 . ?
C204 C205 1.386(5) . ?
C205 H205 0.9300 . ?
C205 C206 1.379(5) . ?
C206 H20B 0.9300 . ?
C206 C207 1.393(4) . ?
C207 C208 1.469(4) . ?
C209 C210 1.524(4) . ?
C209 C227 1.534(5) . ?
C210 C211 1.384(4) . ?
C210 C215 1.390(4) . ?
C211 H211 0.9300 . ?
C211 C212 1.385(5) . ?
C212 H212 0.9300 . ?
C212 C213 1.389(5) . ?
C213 H213 0.9300 . ?
C213 C214 1.392(5) . ?
C214 H214 0.9300 . ?
C214 C215 1.381(4) . ?
C215 C216 1.478(4) . ?
C217 C218 1.523(4) . ?
C218 C219 1.391(4) . ?
C218 C223 1.385(4) . ?
C219 H219 0.9300 . ?
C219 C220 1.386(4) . ?
C220 H220 0.9300 . ?
C220 C221 1.401(5) . ?
C221 H221 0.9300 . ?
C221 C222 1.387(5) . ?
C222 H222 0.9300 . ?
C222 C223 1.382(4) . ?
C223 C224 1.471(4) . ?
C226 B201 1.579(4) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C301 C302 1.503(6) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C303 C304 1.473(8) . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C305 H30J 0.9700 . ?
C305 C306 1.508(8) . ?
C306 H30K 0.9700 . ?
C306 H30L 0.9700 . ?
C307 H30M 0.9700 . ?
C307 H30N 0.9700 . ?
C307 C308 1.511(5) . ?
C308 H30O 0.9700 . ?
C308 H30P 0.9700 . ?
C309 H30Q 0.9700 . ?
C309 H30R 0.9700 . ?
C309 C310 1.477(5) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C311 C312 1.497(7) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C313 C314 1.511(5) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C315 C316 1.491(5) . ?
C316 H31M 0.9700 . ?
C316 H31N 0.9700 . ?
C317 H31O 0.9700 . ?
C317 H31P 0.9700 . ?
C317 C318 1.500(6) . ?
C318 H31Q 0.9700 . ?
C318 H31R 0.9700 . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C401 C402 1.519(6) . ?
C402 H40C 0.9700 . ?
C402 H40D 0.9700 . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C403 C404 1.495(6) . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?
C405 H40I 0.9700 . ?
C405 H40J 0.9700 . ?
C405 C406 1.511(7) . ?
C406 H40K 0.9700 . ?
C406 H40L 0.9700 . ?
C407 H40M 0.9700 . ?
C407 H40N 0.9700 . ?
C407 C408 1.484(6) . ?
C408 H40O 0.9700 . ?
C408 H40P 0.9700 . ?
C409 H40Q 0.9700 . ?
C409 H40R 0.9700 . ?
C409 C410 1.465(7) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C411 C412 1.498(6) . ?
C412 H41E 0.9700 . ?
C412 H41F 0.9700 . ?
C413 H41G 0.9700 . ?
C413 H41H 0.9700 . ?
C413 C414 1.509(5) . ?
C414 H41I 0.9700 . ?
C414 H41J 0.9700 . ?
C415 H41K 0.9700 . ?
C415 H41L 0.9700 . ?
C415 C416 1.460(6) . ?
C416 H41M 0.9700 . ?
C416 H41N 0.9700 . ?
C417 H41O 0.9700 . ?
C417 H41P 0.9700 . ?
C417 C418 1.490(7) . ?
C418 H41Q 0.9700 . ?
C418 H41R 0.9700 . ?
C17A C16A 1.383(15) . ?
C17A C12A 1.392(16) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.373(14) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.404(16) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.369(16) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.398(16) . ?

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
O301 K301 O302 60.79(9) . . ?
O301 K301 O304 124.92(8) . . ?
O301 K301 N301 60.51(8) . . ?
O301 K301 N302 119.18(10) . . ?
O302 K301 O304 100.67(8) . . ?
O302 K301 N301 120.75(9) . . ?
O302 K301 N302 59.11(10) . . ?
O303 K301 O301 99.86(8) . . ?
O303 K301 O302 139.19(8) . . ?
O303 K301 O304 59.15(7) . . ?
O303 K301 N301 59.88(7) . . ?
O303 K301 N302 119.40(8) . . ?
O304 K301 N301 118.58(8) . . ?
O304 K301 N302 60.60(7) . . ?
O305 K301 O301 91.26(8) . . ?
O305 K301 O302 113.23(8) . . ?
O305 K301 O303 101.97(7) . . ?
O305 K301 O304 139.88(8) . . ?
O305 K301 O306 60.84(7) . . ?
O305 K301 N301 61.17(8) . . ?
O305 K301 N302 119.93(9) . . ?
O306 K301 O301 126.18(8) . . ?
O306 K301 O302 87.60(8) . . ?
O306 K301 O303 128.87(8) . . ?
O306 K301 O304 101.59(7) . . ?
O306 K301 N301 121.67(8) . . ?
O306 K301 N302 59.41(9) . . ?
N301 K301 N302 178.90(9) . . ?
O401 K401 N401 59.75(8) . . ?
O401 K401 N402 118.71(9) . . ?
O402 K401 O401 58.04(9) . . ?
O402 K401 O406 102.30(8) . . ?
O402 K401 N401 117.03(9) . . ?
O402 K401 N402 61.61(10) . . ?
O403 K401 O401 101.38(8) . . ?
O403 K401 O402 124.03(9) . . ?
O403 K401 O404 60.19(8) . . ?
O403 K401 O405 90.37(8) . . ?
O403 K401 O406 128.84(8) . . ?
O403 K401 N401 61.10(8) . . ?
O403 K401 N402 120.46(9) . . ?
O404 K401 O401 141.48(8) . . ?
O404 K401 O402 102.16(8) . . ?
O404 K401 O406 92.29(8) . . ?
O404 K401 N401 120.62(8) . . ?
O404 K401 N402 61.04(8) . . ?
O405 K401 O401 99.39(8) . . ?
O405 K401 O402 140.17(8) . . ?
O405 K401 O404 113.22(8) . . ?
O405 K401 O406 60.02(7) . . ?
O405 K401 N401 59.18(8) . . ?
O405 K401 N402 121.00(9) . . ?
O406 K401 O401 122.59(8) . . ?
O406 K401 N401 118.22(8) . . ?
O406 K401 N402 61.64(9) . . ?
N402 K401 N401 178.27(9) . . ?
C302 O301 K301 117.8(2) . . ?
C302 O301 C303 111.2(3) . . ?
C303 O301 K301 109.4(2) . . ?
C304 O302 K301 114.8(2) . . ?
C305 O302 K301 115.4(3) . . ?
C305 O302 C304 112.5(4) . . ?
C308 O303 K301 119.3(2) . . ?
C308 O303 C309 111.8(3) . . ?
C309 O303 K301 117.73(18) . . ?
C310 O304 K301 112.14(18) . . ?
C311 O304 K301 113.2(2) . . ?
C311 O304 C310 110.4(3) . . ?
C314 O305 K301 114.07(19) . . ?
C314 O305 C315 111.9(3) . . ?
C315 O305 K301 115.6(2) . . ?
C316 O306 K301 113.0(2) . . ?
C316 O306 C317 112.2(3) . . ?
C317 O306 K301 121.2(2) . . ?
C408 O401 K401 117.2(2) . . ?
C408 O401 C409 110.4(3) . . ?
C409 O401 K401 114.6(2) . . ?
C410 O402 K401 118.0(2) . . ?
C411 O402 K401 115.9(2) . . ?
C411 O402 C410 112.5(3) . . ?
C414 O403 K401 120.4(2) . . ?
C414 O403 C415 112.2(3) . . ?
C415 O403 K401 115.2(2) . . ?
C416 O404 K401 114.9(2) . . ?
C417 O404 K401 113.8(2) . . ?
C417 O404 C416 111.4(3) . . ?
C402 O405 K401 120.3(2) . . ?
C402 O405 C403 112.4(3) . . ?
C403 O405 K401 119.21(19) . . ?
C404 O406 K401 105.66(19) . . ?
C404 O406 C405 113.1(3) . . ?
C405 O406 K401 115.0(2) . . ?
C101 N101 B101 121.2(2) . . ?
C108 N101 C101 113.1(2) . . ?
C108 N101 B101 122.6(2) . . ?
C108 N102 H102 121.9 . . ?
C108 N102 C109 116.2(2) . . ?
C109 N102 H102 121.9 . . ?
C109 N103 B101 120.2(2) . . ?
C116 N103 C109 111.9(3) . . ?
C116 N103 B101 121.6(2) . . ?
C116 N104 H104 121.6 . . ?
C116 N104 C117 116.9(2) . . ?
C117 N104 H104 121.6 . . ?
C117 N105 B101 121.3(2) . . ?
C124 N105 C117 112.3(2) . . ?
C124 N105 B101 120.7(2) . . ?
C101 N106 H106 121.8 . . ?
C124 N106 H106 121.8 . . ?
C124 N106 C101 116.3(2) . . ?
C201 N201 B201 120.0(2) . . ?
C208 N201 C201 112.1(2) . . ?
C208 N201 B201 123.1(2) . . ?
C208 N202 H202 121.8 . . ?
C208 N202 C209 116.4(2) . . ?
C209 N202 H202 121.8 . . ?
C209 N203 B201 120.2(2) . . ?
C216 N203 C209 111.9(2) . . ?
C216 N203 B201 121.5(2) . . ?
C216 N204 H204 121.2 . . ?
C216 N204 C217 117.6(2) . . ?
C217 N204 H204 121.2 . . ?
C217 N205 B201 121.3(2) . . ?
C224 N205 C217 111.4(2) . . ?
C224 N205 B201 120.6(2) . . ?
C201 N206 H206 122.0 . . ?
C224 N206 H206 122.0 . . ?
C224 N206 C201 116.0(2) . . ?
C301 N301 K301 108.0(2) . . ?
C301 N301 C307 110.4(3) . . ?
C301 N301 C313 111.1(3) . . ?
C307 N301 K301 110.0(2) . . ?
C307 N301 C313 108.9(3) . . ?
C313 N301 K301 108.4(2) . . ?
C306 N302 K301 110.6(3) . . ?
C306 N302 C312 110.1(4) . . ?
C312 N302 K301 107.4(2) . . ?
C318 N302 K301 107.6(2) . . ?
C318 N302 C306 111.0(4) . . ?
C318 N302 C312 110.1(4) . . ?
C401 N401 K401 111.5(2) . . ?
C401 N401 C407 108.9(3) . . ?
C401 N401 C413 109.5(3) . . ?
C407 N401 K401 110.7(2) . . ?
C407 N401 C413 110.0(3) . . ?
C413 N401 K401 106.2(2) . . ?
C406 N402 K401 108.3(2) . . ?
C406 N402 C412 110.0(3) . . ?
C406 N402 C418 112.0(4) . . ?
C412 N402 K401 108.2(3) . . ?
C418 N402 K401 109.8(2) . . ?
C418 N402 C412 108.4(3) . . ?
C52 C51 Cl51 121.3(4) . . ?
C56 C51 Cl51 118.5(4) . . ?
C56 C51 C52 120.2(4) . . ?
C51 C52 Cl52 120.0(4) . . ?
C53 C52 Cl52 119.1(4) . . ?
C53 C52 C51 120.8(4) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.3(4) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 H56 120.2 . . ?
C55 C56 C51 119.7(5) . . ?
C55 C56 H56 120.2 . . ?
C62 C61 Cl61 119.5(3) . . ?
C66 C61 Cl61 119.5(3) . . ?
C66 C61 C62 121.0(4) . . ?
C61 C62 Cl62 121.2(3) . . ?
C61 C62 C63 120.0(4) . . ?
C63 C62 Cl62 118.8(3) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 C62 118.5(4) . . ?
C64 C63 H63 120.7 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(4) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(5) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 119.3(4) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
N101 C101 N106 115.9(3) . . ?
N101 C101 C102 103.8(4) . . ?
N101 C101 C125 110.1(3) . . ?
N101 C101 C12A 101.0(11) . . ?
N106 C101 C102 115.3(8) . . ?
N106 C101 C125 104.2(3) . . ?
N106 C101 C12A 122(2) . . ?
C102 C101 C125 107.4(9) . . ?
C12A C101 C125 103(3) . . ?
C103 C102 C101 132.3(8) . . ?
C107 C102 C101 108.1(6) . . ?
C107 C102 C103 119.6(8) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.6(11) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H10A 120.3 . . ?
C103 C104 C105 119.4(10) . . ?
C105 C104 H10A 120.3 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.9(6) . . ?
C106 C105 H105 119.5 . . ?
C105 C106 H10B 120.8 . . ?
C107 C106 C105 118.5(5) . . ?
C107 C106 H10B 120.8 . . ?
C102 C107 C106 120.9(5) . . ?
C102 C107 C108 108.7(5) . . ?
C106 C107 C108 130.3(6) . . ?
N101 C108 C107 105.9(4) . . ?
N101 C108 C17A 106.3(9) . . ?
N102 C108 N101 127.5(3) . . ?
N102 C108 C107 125.6(4) . . ?
N102 C108 C17A 126.1(9) . . ?
N102 C109 N103 118.2(3) . . ?
N102 C109 C110 114.3(3) . . ?
N102 C109 C127 101.4(3) . . ?
N103 C109 C110 103.1(3) . . ?
N103 C109 C127 106.8(3) . . ?
C110 C109 C127 113.2(3) . . ?
C111 C110 C109 131.5(3) . . ?
C111 C110 C115 119.9(3) . . ?
C115 C110 C109 108.5(3) . . ?
C110 C111 H111 120.9 . . ?
C112 C111 C110 118.2(3) . . ?
C112 C111 H111 120.9 . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 121.8(3) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 121.2 . . ?
C115 C114 C113 117.6(3) . . ?
C115 C114 H114 121.2 . . ?
C110 C115 C116 107.9(3) . . ?
C114 C115 C110 122.0(3) . . ?
C114 C115 C116 129.9(3) . . ?
N103 C116 C115 107.0(2) . . ?
N104 C116 N103 128.7(3) . . ?
N104 C116 C115 124.2(3) . . ?
N104 C117 N105 113.2(2) . . ?
N104 C117 C118 111.3(2) . . ?
N104 C117 C217 108.4(2) . . ?
N105 C117 C118 101.9(2) . . ?
N105 C117 C217 110.4(2) . . ?
C118 C117 C217 111.6(2) . . ?
C119 C118 C117 130.4(2) . . ?
C123 C118 C117 109.4(2) . . ?
C123 C118 C119 120.1(2) . . ?
C118 C119 H119 120.8 . . ?
C120 C119 C118 118.3(3) . . ?
C120 C119 H119 120.8 . . ?
C119 C120 H120 119.3 . . ?
C119 C120 C121 121.4(3) . . ?
C121 C120 H120 119.3 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(3) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 121.0 . . ?
C123 C122 C121 118.1(3) . . ?
C123 C122 H122 121.0 . . ?
C118 C123 C124 108.1(2) . . ?
C122 C123 C118 121.6(3) . . ?
C122 C123 C124 130.2(3) . . ?
N105 C124 C123 107.2(2) . . ?
N106 C124 N105 129.0(3) . . ?
N106 C124 C123 123.5(2) . . ?
N107 C125 C101 175.2(6) . . ?
N108 C126 B101 168.1(4) . . ?
N109 C127 C109 178.5(6) . . ?
N201 C201 N206 114.2(2) . . ?
N201 C201 C202 102.7(2) . . ?
N201 C201 C225 110.2(3) . . ?
N206 C201 C202 111.1(3) . . ?
N206 C201 C225 108.4(3) . . ?
C225 C201 C202 110.1(3) . . ?
C203 C202 C201 129.7(3) . . ?
C207 C202 C201 108.8(2) . . ?
C207 C202 C203 121.5(3) . . ?
C202 C203 H203 121.1 . . ?
C204 C203 C202 117.9(3) . . ?
C204 C203 H203 121.1 . . ?
C203 C204 H20A 119.6 . . ?
C203 C204 C205 120.8(3) . . ?
C205 C204 H20A 119.6 . . ?
C204 C205 H205 119.4 . . ?
C206 C205 C204 121.3(3) . . ?
C206 C205 H205 119.4 . . ?
C205 C206 H20B 120.9 . . ?
C205 C206 C207 118.1(3) . . ?
C207 C206 H20B 120.9 . . ?
C202 C207 C206 120.3(3) . . ?
C202 C207 C208 108.3(2) . . ?
C206 C207 C208 131.3(3) . . ?
N201 C208 C207 107.4(2) . . ?
N202 C208 N201 127.0(3) . . ?
N202 C208 C207 125.5(3) . . ?
N202 C209 N203 115.9(2) . . ?
N202 C209 C210 113.9(3) . . ?
N202 C209 C227 105.9(2) . . ?
N203 C209 C210 102.2(2) . . ?
N203 C209 C227 110.7(3) . . ?
C210 C209 C227 108.0(3) . . ?
C211 C210 C209 130.0(3) . . ?
C211 C210 C215 121.3(3) . . ?
C215 C210 C209 108.8(2) . . ?
C210 C211 H211 121.3 . . ?
C210 C211 C212 117.4(3) . . ?
C212 C211 H211 121.3 . . ?
C211 C212 H212 119.2 . . ?
C211 C212 C213 121.6(3) . . ?
C213 C212 H212 119.2 . . ?
C212 C213 H213 119.7 . . ?
C212 C213 C214 120.7(3) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 121.1 . . ?
C215 C214 C213 117.7(3) . . ?
C215 C214 H214 121.1 . . ?
C210 C215 C216 108.7(3) . . ?
C214 C215 C210 121.3(3) . . ?
C214 C215 C216 130.0(3) . . ?
N203 C216 C215 106.4(2) . . ?
N204 C216 N203 128.5(3) . . ?
N204 C216 C215 125.1(3) . . ?
N204 C217 N205 112.8(2) . . ?
N204 C217 C117 108.1(2) . . ?
N204 C217 C218 111.0(2) . . ?
N205 C217 C117 111.2(2) . . ?
N205 C217 C218 102.2(2) . . ?
C218 C217 C117 111.5(2) . . ?
C219 C218 C217 129.9(2) . . ?
C223 C218 C217 108.9(2) . . ?
C223 C218 C219 121.1(3) . . ?
C218 C219 H219 121.3 . . ?
C220 C219 C218 117.3(3) . . ?
C220 C219 H219 121.3 . . ?
C219 C220 H220 119.4 . . ?
C219 C220 C221 121.1(3) . . ?
C221 C220 H220 119.4 . . ?
C220 C221 H221 119.4 . . ?
C222 C221 C220 121.2(3) . . ?
C222 C221 H221 119.4 . . ?
C221 C222 H222 121.4 . . ?
C223 C222 C221 117.2(3) . . ?
C223 C222 H222 121.4 . . ?
C218 C223 C224 108.7(2) . . ?
C222 C223 C218 122.0(3) . . ?
C222 C223 C224 129.0(3) . . ?
N205 C224 C223 107.7(2) . . ?
N206 C224 N205 129.1(3) . . ?
N206 C224 C223 123.0(2) . . ?
N207 C225 C201 177.5(4) . . ?
N208 C226 B201 176.2(3) . . ?
N209 C227 C209 175.6(4) . . ?
N301 C301 H30A 108.8 . . ?
N301 C301 H30B 108.8 . . ?
N301 C301 C302 113.7(3) . . ?
H30A C301 H30B 107.7 . . ?
C302 C301 H30A 108.8 . . ?
C302 C301 H30B 108.8 . . ?
O301 C302 C301 109.2(3) . . ?
O301 C302 H30C 109.8 . . ?
O301 C302 H30D 109.8 . . ?
C301 C302 H30C 109.8 . . ?
C301 C302 H30D 109.8 . . ?
H30C C302 H30D 108.3 . . ?
O301 C303 H30E 109.8 . . ?
O301 C303 H30F 109.8 . . ?
O301 C303 C304 109.6(4) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 H30E 109.8 . . ?
C304 C303 H30F 109.8 . . ?
O302 C304 C303 110.2(3) . . ?
O302 C304 H30G 109.6 . . ?
O302 C304 H30H 109.6 . . ?
C303 C304 H30G 109.6 . . ?
C303 C304 H30H 109.6 . . ?
H30G C304 H30H 108.1 . . ?
O302 C305 H30I 110.0 . . ?
O302 C305 H30J 110.0 . . ?
O302 C305 C306 108.5(4) . . ?
H30I C305 H30J 108.4 . . ?
C306 C305 H30I 110.0 . . ?
C306 C305 H30J 110.0 . . ?
N302 C306 C305 114.2(4) . . ?
N302 C306 H30K 108.7 . . ?
N302 C306 H30L 108.7 . . ?
C305 C306 H30K 108.7 . . ?
C305 C306 H30L 108.7 . . ?
H30K C306 H30L 107.6 . . ?
N301 C307 H30M 108.7 . . ?
N301 C307 H30N 108.7 . . ?
N301 C307 C308 114.1(3) . . ?
H30M C307 H30N 107.6 . . ?
C308 C307 H30M 108.7 . . ?
C308 C307 H30N 108.7 . . ?
O303 C308 C307 108.7(3) . . ?
O303 C308 H30O 109.9 . . ?
O303 C308 H30P 109.9 . . ?
C307 C308 H30O 109.9 . . ?
C307 C308 H30P 109.9 . . ?
H30O C308 H30P 108.3 . . ?
O303 C309 H30Q 109.9 . . ?
O303 C309 H30R 109.9 . . ?
O303 C309 C310 108.7(3) . . ?
H30Q C309 H30R 108.3 . . ?
C310 C309 H30Q 109.9 . . ?
C310 C309 H30R 109.9 . . ?
O304 C310 C309 109.1(3) . . ?
O304 C310 H31A 109.9 . . ?
O304 C310 H31B 109.9 . . ?
C309 C310 H31A 109.9 . . ?
C309 C310 H31B 109.9 . . ?
H31A C310 H31B 108.3 . . ?
O304 C311 H31C 109.9 . . ?
O304 C311 H31D 109.9 . . ?
O304 C311 C312 109.1(4) . . ?
H31C C311 H31D 108.3 . . ?
C312 C311 H31C 109.9 . . ?
C312 C311 H31D 109.9 . . ?
N302 C312 C311 114.6(4) . . ?
N302 C312 H31E 108.6 . . ?
N302 C312 H31F 108.6 . . ?
C311 C312 H31E 108.6 . . ?
C311 C312 H31F 108.6 . . ?
H31E C312 H31F 107.6 . . ?
N301 C313 H31G 108.9 . . ?
N301 C313 H31H 108.9 . . ?
N301 C313 C314 113.2(3) . . ?
H31G C313 H31H 107.7 . . ?
C314 C313 H31G 108.9 . . ?
C314 C313 H31H 108.9 . . ?
O305 C314 C313 108.7(3) . . ?
O305 C314 H31I 109.9 . . ?
O305 C314 H31J 109.9 . . ?
C313 C314 H31I 109.9 . . ?
C313 C314 H31J 109.9 . . ?
H31I C314 H31J 108.3 . . ?
O305 C315 H31K 109.7 . . ?
O305 C315 H31L 109.7 . . ?
O305 C315 C316 109.9(3) . . ?
H31K C315 H31L 108.2 . . ?
C316 C315 H31K 109.7 . . ?
C316 C315 H31L 109.7 . . ?
O306 C316 C315 108.6(3) . . ?
O306 C316 H31M 110.0 . . ?
O306 C316 H31N 110.0 . . ?
C315 C316 H31M 110.0 . . ?
C315 C316 H31N 110.0 . . ?
H31M C316 H31N 108.3 . . ?
O306 C317 H31O 109.9 . . ?
O306 C317 H31P 109.9 . . ?
O306 C317 C318 108.9(3) . . ?
H31O C317 H31P 108.3 . . ?
C318 C317 H31O 109.9 . . ?
C318 C317 H31P 109.9 . . ?
N302 C318 C317 114.1(4) . . ?
N302 C318 H31Q 108.7 . . ?
N302 C318 H31R 108.7 . . ?
C317 C318 H31Q 108.7 . . ?
C317 C318 H31R 108.7 . . ?
H31Q C318 H31R 107.6 . . ?
N401 C401 H40A 109.0 . . ?
N401 C401 H40B 109.0 . . ?
N401 C401 C402 113.0(3) . . ?
H40A C401 H40B 107.8 . . ?
C402 C401 H40A 109.0 . . ?
C402 C401 H40B 109.0 . . ?
O405 C402 C401 107.2(3) . . ?
O405 C402 H40C 110.3 . . ?
O405 C402 H40D 110.3 . . ?
C401 C402 H40C 110.3 . . ?
C401 C402 H40D 110.3 . . ?
H40C C402 H40D 108.5 . . ?
O405 C403 H40E 110.0 . . ?
O405 C403 H40F 110.0 . . ?
O405 C403 C404 108.5(3) . . ?
H40E C403 H40F 108.4 . . ?
C404 C403 H40E 110.0 . . ?
C404 C403 H40F 110.0 . . ?
O406 C404 C403 110.2(3) . . ?
O406 C404 H40G 109.6 . . ?
O406 C404 H40H 109.6 . . ?
C403 C404 H40G 109.6 . . ?
C403 C404 H40H 109.6 . . ?
H40G C404 H40H 108.1 . . ?
O406 C405 H40I 109.5 . . ?
O406 C405 H40J 109.5 . . ?
O406 C405 C406 110.7(4) . . ?
H40I C405 H40J 108.1 . . ?
C406 C405 H40I 109.5 . . ?
C406 C405 H40J 109.5 . . ?
N402 C406 C405 114.6(4) . . ?
N402 C406 H40K 108.6 . . ?
N402 C406 H40L 108.6 . . ?
C405 C406 H40K 108.6 . . ?
C405 C406 H40L 108.6 . . ?
H40K C406 H40L 107.6 . . ?
N401 C407 H40M 108.6 . . ?
N401 C407 H40N 108.6 . . ?
N401 C407 C408 114.6(4) . . ?
H40M C407 H40N 107.6 . . ?
C408 C407 H40M 108.6 . . ?
C408 C407 H40N 108.6 . . ?
O401 C408 C407 110.4(3) . . ?
O401 C408 H40O 109.6 . . ?
O401 C408 H40P 109.6 . . ?
C407 C408 H40O 109.6 . . ?
C407 C408 H40P 109.6 . . ?
H40O C408 H40P 108.1 . . ?
O401 C409 H40Q 110.0 . . ?
O401 C409 H40R 110.0 . . ?
O401 C409 C410 108.6(3) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 110.0 . . ?
C410 C409 H40R 110.0 . . ?
O402 C410 C409 110.4(4) . . ?
O402 C410 H41A 109.6 . . ?
O402 C410 H41B 109.6 . . ?
C409 C410 H41A 109.6 . . ?
C409 C410 H41B 109.6 . . ?
H41A C410 H41B 108.1 . . ?
O402 C411 H41C 109.8 . . ?
O402 C411 H41D 109.8 . . ?
O402 C411 C412 109.3(3) . . ?
H41C C411 H41D 108.3 . . ?
C412 C411 H41C 109.8 . . ?
C412 C411 H41D 109.8 . . ?
N402 C412 C411 114.9(3) . . ?
N402 C412 H41E 108.5 . . ?
N402 C412 H41F 108.5 . . ?
C411 C412 H41E 108.5 . . ?
C411 C412 H41F 108.5 . . ?
H41E C412 H41F 107.5 . . ?
N401 C413 H41G 108.9 . . ?
N401 C413 H41H 108.9 . . ?
N401 C413 C414 113.3(3) . . ?
H41G C413 H41H 107.7 . . ?
C414 C413 H41G 108.9 . . ?
C414 C413 H41H 108.9 . . ?
O403 C414 C413 110.0(3) . . ?
O403 C414 H41I 109.7 . . ?
O403 C414 H41J 109.7 . . ?
C413 C414 H41I 109.7 . . ?
C413 C414 H41J 109.7 . . ?
H41I C414 H41J 108.2 . . ?
O403 C415 H41K 109.9 . . ?
O403 C415 H41L 109.9 . . ?
O403 C415 C416 108.8(3) . . ?
H41K C415 H41L 108.3 . . ?
C416 C415 H41K 109.9 . . ?
C416 C415 H41L 109.9 . . ?
O404 C416 C415 110.0(3) . . ?
O404 C416 H41M 109.7 . . ?
O404 C416 H41N 109.7 . . ?
C415 C416 H41M 109.7 . . ?
C415 C416 H41N 109.7 . . ?
H41M C416 H41N 108.2 . . ?
O404 C417 H41O 110.0 . . ?
O404 C417 H41P 110.0 . . ?
O404 C417 C418 108.6(3) . . ?
H41O C417 H41P 108.4 . . ?
C418 C417 H41O 110.0 . . ?
C418 C417 H41P 110.0 . . ?
N402 C418 C417 113.8(4) . . ?
N402 C418 H41Q 108.8 . . ?
N402 C418 H41R 108.8 . . ?
C417 C418 H41Q 108.8 . . ?
C417 C418 H41R 108.8 . . ?
H41Q C418 H41R 107.7 . . ?
N101 B101 N105 106.3(2) . . ?
N101 B101 C126 108.0(2) . . ?
N103 B101 N101 105.7(2) . . ?
N103 B101 N105 106.6(2) . . ?
N103 B101 C126 114.7(3) . . ?
N105 B101 C126 114.9(2) . . ?
N201 B201 C226 108.3(2) . . ?
N203 B201 N201 105.7(2) . . ?
N203 B201 N205 106.9(2) . . ?
N203 B201 C226 113.7(2) . . ?
N205 B201 N201 107.1(2) . . ?
N205 B201 C226 114.5(2) . . ?
C16A C17A C108 132.2(18) . . ?
C16A C17A C12A 121.5(13) . . ?
C12A C17A C108 105.8(16) . . ?
C17A C16A H16A 121.8 . . ?
C15A C16A C17A 116.4(14) . . ?
C15A C16A H16A 121.8 . . ?
C16A C15A H15A 119.9 . . ?
C16A C15A C14A 120.1(19) . . ?
C14A C15A H15A 119.9 . . ?
C15A C14A H14A 117.3 . . ?
C13A C14A C15A 125(3) . . ?
C13A C14A H14A 117.3 . . ?
C14A C13A H13A 123.9 . . ?
C14A C13A C12A 112(3) . . ?
C12A C13A H13A 123.9 . . ?
C17A C12A C101 110.6(17) . . ?
C17A C12A C13A 124(2) . . ?
C13A C12A C101 126(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K301 O301 C302 C301 -47.5(4) . . . . ?
K301 O301 C303 C304 59.1(4) . . . . ?
K301 O302 C304 C303 38.9(4) . . . . ?
K301 O302 C305 C306 -60.5(4) . . . . ?
K301 O303 C308 C307 -48.6(4) . . . . ?
K301 O303 C309 C310 43.6(3) . . . . ?
K301 O304 C310 C309 54.3(3) . . . . ?
K301 O304 C311 C312 -57.6(4) . . . . ?
K301 O305 C314 C313 -60.4(3) . . . . ?
K301 O305 C315 C316 44.7(4) . . . . ?
K301 O306 C316 C315 51.6(3) . . . . ?
K301 O306 C317 C318 -44.7(5) . . . . ?
K301 N301 C301 C302 -47.6(3) . . . . ?
K301 N301 C307 C308 -43.0(4) . . . . ?
K301 N301 C313 C314 -36.8(4) . . . . ?
K301 N302 C306 C305 -33.3(4) . . . . ?
K301 N302 C312 C311 -41.5(6) . . . . ?
K301 N302 C318 C317 -47.8(4) . . . . ?
K401 O401 C408 C407 -46.1(4) . . . . ?
K401 O401 C409 C410 51.3(4) . . . . ?
K401 O402 C410 C409 43.7(4) . . . . ?
K401 O402 C411 C412 -48.9(4) . . . . ?
K401 O403 C414 C413 -40.8(4) . . . . ?
K401 O403 C415 C416 51.2(4) . . . . ?
K401 O404 C416 C415 44.4(4) . . . . ?
K401 O404 C417 C418 -57.8(4) . . . . ?
K401 O405 C402 C401 -51.9(4) . . . . ?
K401 O405 C403 C404 29.7(3) . . . . ?
K401 O406 C404 C403 64.2(3) . . . . ?
K401 O406 C405 C406 -42.6(4) . . . . ?
K401 N401 C401 C402 -40.9(4) . . . . ?
K401 N401 C407 C408 -44.4(4) . . . . ?
K401 N401 C413 C414 -50.3(4) . . . . ?
K401 N402 C406 C405 -50.0(4) . . . . ?
K401 N402 C412 C411 -44.9(5) . . . . ?
K401 N402 C418 C417 -38.0(4) . . . . ?
Cl51 C51 C52 Cl52 -2.1(5) . . . . ?
Cl51 C51 C52 C53 178.4(3) . . . . ?
Cl51 C51 C56 C55 -178.6(3) . . . . ?
Cl52 C52 C53 C54 -177.6(3) . . . . ?
Cl61 C61 C62 Cl62 1.8(4) . . . . ?
Cl61 C61 C62 C63 -179.3(3) . . . . ?
Cl61 C61 C66 C65 -179.6(3) . . . . ?
Cl62 C62 C63 C64 179.0(3) . . . . ?
O301 C303 C304 O302 -67.5(5) . . . . ?
O302 C305 C306 N302 63.1(5) . . . . ?
O303 C309 C310 O304 -65.3(3) . . . . ?
O304 C311 C312 N302 70.0(6) . . . . ?
O305 C315 C316 O306 -64.7(4) . . . . ?
O306 C317 C318 N302 63.2(5) . . . . ?
O401 C409 C410 O402 -62.7(5) . . . . ?
O402 C411 C412 N402 65.4(5) . . . . ?
O403 C415 C416 O404 -63.4(4) . . . . ?
O404 C417 C418 N402 65.9(5) . . . . ?
O405 C403 C404 O406 -65.2(4) . . . . ?
O406 C405 C406 N402 65.7(5) . . . . ?
N101 C101 C102 C103 -178(2) . . . . ?
N101 C101 C102 C107 5.3(16) . . . . ?
N101 C101 C12A C17A 2(5) . . . . ?
N101 C101 C12A C13A -177(6) . . . . ?
N101 C108 C17A C16A 172(2) . . . . ?
N101 C108 C17A C12A -16(4) . . . . ?
N102 C108 C17A C16A -5(3) . . . . ?
N102 C108 C17A C12A 167(3) . . . . ?
N102 C109 C110 C111 54.0(5) . . . . ?
N102 C109 C110 C115 -123.3(3) . . . . ?
N103 C109 C110 C111 -176.4(4) . . . . ?
N103 C109 C110 C115 6.3(4) . . . . ?
N104 C117 C118 C119 59.4(3) . . . . ?
N104 C117 C118 C123 -119.2(2) . . . . ?
N104 C117 C217 N204 60.5(3) . . . . ?
N104 C117 C217 N205 -63.8(3) . . . . ?
N104 C117 C217 C218 -177.2(2) . . . . ?
N105 C117 C118 C119 -179.7(3) . . . . ?
N105 C117 C118 C123 1.7(3) . . . . ?
N105 C117 C217 N204 -64.0(3) . . . . ?
N105 C117 C217 N205 171.6(2) . . . . ?
N105 C117 C217 C218 58.3(3) . . . . ?
N106 C101 C102 C103 55(3) . . . . ?
N106 C101 C102 C107 -122.5(11) . . . . ?
N106 C101 C12A C17A -128(4) . . . . ?
N106 C101 C12A C13A 53(8) . . . . ?
N108 C126 B101 N101 19.2(19) . . . . ?
N108 C126 B101 N103 136.7(18) . . . . ?
N108 C126 B101 N105 -99.2(18) . . . . ?
N201 C201 C202 C203 -176.9(3) . . . . ?
N201 C201 C202 C207 3.4(3) . . . . ?
N202 C209 C210 C211 63.5(4) . . . . ?
N202 C209 C210 C215 -118.2(3) . . . . ?
N203 C209 C210 C211 -170.7(3) . . . . ?
N203 C209 C210 C215 7.7(3) . . . . ?
N204 C217 C218 C219 60.2(3) . . . . ?
N204 C217 C218 C223 -116.7(2) . . . . ?
N205 C217 C218 C219 -179.3(3) . . . . ?
N205 C217 C218 C223 3.9(3) . . . . ?
N206 C201 C202 C203 60.6(4) . . . . ?
N206 C201 C202 C207 -119.1(3) . . . . ?
N301 C301 C302 O301 65.8(4) . . . . ?
N301 C307 C308 O303 61.8(4) . . . . ?
N301 C313 C314 O305 66.6(4) . . . . ?
N401 C401 C402 O405 61.0(4) . . . . ?
N401 C407 C408 O401 62.2(4) . . . . ?
N401 C413 C414 O403 63.4(5) . . . . ?
C51 C52 C53 C54 1.9(6) . . . . ?
C52 C51 C56 C55 2.4(6) . . . . ?
C52 C53 C54 C55 -0.9(7) . . . . ?
C53 C54 C55 C56 0.8(7) . . . . ?
C54 C55 C56 C51 -1.5(7) . . . . ?
C56 C51 C52 Cl52 176.9(3) . . . . ?
C56 C51 C52 C53 -2.6(6) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C62 C61 C66 C65 1.0(6) . . . . ?
C62 C63 C64 C65 -1.4(6) . . . . ?
C63 C64 C65 C66 2.6(6) . . . . ?
C64 C65 C66 C61 -2.4(6) . . . . ?
C66 C61 C62 Cl62 -178.8(3) . . . . ?
C66 C61 C62 C63 0.1(5) . . . . ?
C101 N101 C108 N102 -164.1(3) . . . . ?
C101 N101 C108 C107 4.9(4) . . . . ?
C101 N101 C108 C17A 18.6(10) . . . . ?
C101 N101 B101 N103 145.5(3) . . . . ?
C101 N101 B101 N105 32.4(4) . . . . ?
C101 N101 B101 C126 -91.3(3) . . . . ?
C101 N106 C124 N105 5.3(4) . . . . ?
C101 N106 C124 C123 -168.7(3) . . . . ?
C101 C102 C103 C104 -177.1(17) . . . . ?
C101 C102 C107 C106 175.1(8) . . . . ?
C101 C102 C107 C108 -2.7(17) . . . . ?
C102 C103 C104 C105 2.4(18) . . . . ?
C102 C107 C108 N101 -1.2(11) . . . . ?
C102 C107 C108 N102 168.1(11) . . . . ?
C103 C102 C107 C106 -2(2) . . . . ?
C103 C102 C107 C108 179.8(15) . . . . ?
C103 C104 C105 C106 -2.0(11) . . . . ?
C104 C105 C106 C107 -0.7(8) . . . . ?
C105 C106 C107 C102 2.8(14) . . . . ?
C105 C106 C107 C108 -179.9(5) . . . . ?
C106 C107 C108 N101 -178.7(5) . . . . ?
C106 C107 C108 N102 -9.5(7) . . . . ?
C107 C102 C103 C104 0(3) . . . . ?
C108 N101 C101 N106 121.0(3) . . . . ?
C108 N101 C101 C102 -6.5(10) . . . . ?
C108 N101 C101 C125 -121.1(3) . . . . ?
C108 N101 C101 C12A -13(3) . . . . ?
C108 N101 B101 N103 -13.2(4) . . . . ?
C108 N101 B101 N105 -126.2(3) . . . . ?
C108 N101 B101 C126 110.0(3) . . . . ?
C108 N102 C109 N103 17.4(5) . . . . ?
C108 N102 C109 C110 139.0(3) . . . . ?
C108 N102 C109 C127 -98.9(3) . . . . ?
C108 C17A C16A C15A 166.5(18) . . . . ?
C108 C17A C12A C101 8(5) . . . . ?
C108 C17A C12A C13A -173(6) . . . . ?
C109 N102 C108 N101 2.7(4) . . . . ?
C109 N102 C108 C107 -164.3(4) . . . . ?
C109 N102 C108 C17A 179.4(11) . . . . ?
C109 N103 C116 N104 -162.7(3) . . . . ?
C109 N103 C116 C115 13.2(3) . . . . ?
C109 N103 B101 N101 32.6(4) . . . . ?
C109 N103 B101 N105 145.4(3) . . . . ?
C109 N103 B101 C126 -86.3(3) . . . . ?
C109 C110 C111 C112 -178.8(4) . . . . ?
C109 C110 C115 C114 178.0(3) . . . . ?
C109 C110 C115 C116 1.2(3) . . . . ?
C110 C111 C112 C113 2.0(6) . . . . ?
C110 C115 C116 N103 -8.6(3) . . . . ?
C110 C115 C116 N104 167.5(3) . . . . ?
C111 C110 C115 C114 0.3(5) . . . . ?
C111 C110 C115 C116 -176.5(3) . . . . ?
C111 C112 C113 C114 -0.8(7) . . . . ?
C112 C113 C114 C115 -0.7(6) . . . . ?
C113 C114 C115 C110 0.9(5) . . . . ?
C113 C114 C115 C116 177.0(3) . . . . ?
C114 C115 C116 N103 174.9(3) . . . . ?
C114 C115 C116 N104 -8.9(5) . . . . ?
C115 C110 C111 C112 -1.7(5) . . . . ?
C116 N103 C109 N102 115.1(3) . . . . ?
C116 N103 C109 C110 -12.1(3) . . . . ?
C116 N103 C109 C127 -131.6(3) . . . . ?
C116 N103 B101 N101 -117.3(3) . . . . ?
C116 N103 B101 N105 -4.5(3) . . . . ?
C116 N103 B101 C126 123.8(3) . . . . ?
C116 N104 C117 N105 25.1(3) . . . . ?
C116 N104 C117 C118 139.1(2) . . . . ?
C116 N104 C117 C217 -97.8(3) . . . . ?
C117 N104 C116 N103 -0.4(4) . . . . ?
C117 N104 C116 C115 -175.6(2) . . . . ?
C117 N105 C124 N106 -163.6(3) . . . . ?
C117 N105 C124 C123 11.1(3) . . . . ?
C117 N105 B101 N101 142.7(2) . . . . ?
C117 N105 B101 N103 30.4(3) . . . . ?
C117 N105 B101 C126 -97.9(3) . . . . ?
C117 C118 C119 C120 179.0(3) . . . . ?
C117 C118 C123 C122 -178.9(3) . . . . ?
C117 C118 C123 C124 4.6(3) . . . . ?
C117 C217 C218 C219 -60.4(4) . . . . ?
C117 C217 C218 C223 122.8(2) . . . . ?
C118 C117 C217 N204 -176.6(2) . . . . ?
C118 C117 C217 N205 59.1(3) . . . . ?
C118 C117 C217 C218 -54.3(3) . . . . ?
C118 C119 C120 C121 0.3(4) . . . . ?
C118 C123 C124 N105 -9.6(3) . . . . ?
C118 C123 C124 N106 165.5(3) . . . . ?
C119 C118 C123 C122 2.3(4) . . . . ?
C119 C118 C123 C124 -174.2(2) . . . . ?
C119 C120 C121 C122 2.3(5) . . . . ?
C120 C121 C122 C123 -2.5(5) . . . . ?
C121 C122 C123 C118 0.3(4) . . . . ?
C121 C122 C123 C124 175.9(3) . . . . ?
C122 C123 C124 N105 174.3(3) . . . . ?
C122 C123 C124 N106 -10.6(5) . . . . ?
C123 C118 C119 C120 -2.5(4) . . . . ?
C124 N105 C117 N104 111.5(2) . . . . ?
C124 N105 C117 C118 -8.1(3) . . . . ?
C124 N105 C117 C217 -126.8(2) . . . . ?
C124 N105 B101 N101 -8.6(3) . . . . ?
C124 N105 B101 N103 -121.0(3) . . . . ?
C124 N105 B101 C126 110.8(3) . . . . ?
C124 N106 C101 N101 18.7(4) . . . . ?
C124 N106 C101 C102 140.2(8) . . . . ?
C124 N106 C101 C125 -102.4(4) . . . . ?
C124 N106 C101 C12A 142(2) . . . . ?
C125 C101 C102 C103 -61(2) . . . . ?
C125 C101 C102 C107 121.9(13) . . . . ?
C125 C101 C12A C17A 116(4) . . . . ?
C125 C101 C12A C13A -63(7) . . . . ?
C127 C109 C110 C111 -61.4(5) . . . . ?
C127 C109 C110 C115 121.3(3) . . . . ?
C201 N201 C208 N202 -167.0(3) . . . . ?
C201 N201 C208 C207 8.9(3) . . . . ?
C201 N201 B201 N203 147.0(3) . . . . ?
C201 N201 B201 N205 33.2(4) . . . . ?
C201 N201 B201 C226 -90.8(3) . . . . ?
C201 N206 C224 N205 4.2(4) . . . . ?
C201 N206 C224 C223 -170.9(3) . . . . ?
C201 C202 C203 C204 179.5(3) . . . . ?
C201 C202 C207 C206 178.4(3) . . . . ?
C201 C202 C207 C208 1.6(3) . . . . ?
C202 C203 C204 C205 1.3(5) . . . . ?
C202 C207 C208 N201 -6.4(3) . . . . ?
C202 C207 C208 N202 169.6(3) . . . . ?
C203 C202 C207 C206 -1.3(5) . . . . ?
C203 C202 C207 C208 -178.1(3) . . . . ?
C203 C204 C205 C206 0.4(5) . . . . ?
C204 C205 C206 C207 -2.5(5) . . . . ?
C205 C206 C207 C202 2.9(4) . . . . ?
C205 C206 C207 C208 179.0(3) . . . . ?
C206 C207 C208 N201 177.2(3) . . . . ?
C206 C207 C208 N202 -6.8(5) . . . . ?
C207 C202 C203 C204 -0.9(5) . . . . ?
C208 N201 C201 N206 112.7(3) . . . . ?
C208 N201 C201 C202 -7.7(3) . . . . ?
C208 N201 C201 C225 -125.1(3) . . . . ?
C208 N201 B201 N203 -6.5(4) . . . . ?
C208 N201 B201 N205 -120.2(3) . . . . ?
C208 N201 B201 C226 115.8(3) . . . . ?
C208 N202 C209 N203 21.5(4) . . . . ?
C208 N202 C209 C210 139.7(3) . . . . ?
C208 N202 C209 C227 -101.7(3) . . . . ?
C209 N202 C208 N201 4.1(4) . . . . ?
C209 N202 C208 C207 -171.2(3) . . . . ?
C209 N203 C216 N204 -163.8(3) . . . . ?
C209 N203 C216 C215 14.5(3) . . . . ?
C209 N203 B201 N201 31.8(3) . . . . ?
C209 N203 B201 N205 145.7(3) . . . . ?
C209 N203 B201 C226 -86.9(3) . . . . ?
C209 C210 C211 C212 178.2(3) . . . . ?
C209 C210 C215 C214 -179.6(3) . . . . ?
C209 C210 C215 C216 0.4(3) . . . . ?
C210 C211 C212 C213 0.2(5) . . . . ?
C210 C215 C216 N203 -8.9(3) . . . . ?
C210 C215 C216 N204 169.4(3) . . . . ?
C211 C210 C215 C214 -1.1(5) . . . . ?
C211 C210 C215 C216 178.9(3) . . . . ?
C211 C212 C213 C214 0.6(6) . . . . ?
C212 C213 C214 C215 -1.6(5) . . . . ?
C213 C214 C215 C210 1.9(5) . . . . ?
C213 C214 C215 C216 -178.2(3) . . . . ?
C214 C215 C216 N203 171.1(3) . . . . ?
C214 C215 C216 N204 -10.6(5) . . . . ?
C215 C210 C211 C212 0.0(5) . . . . ?
C216 N203 C209 N202 110.7(3) . . . . ?
C216 N203 C209 C210 -13.8(3) . . . . ?
C216 N203 C209 C227 -128.7(3) . . . . ?
C216 N203 B201 N201 -117.9(3) . . . . ?
C216 N203 B201 N205 -3.9(3) . . . . ?
C216 N203 B201 C226 123.4(3) . . . . ?
C216 N204 C217 N205 24.0(3) . . . . ?
C216 N204 C217 C117 -99.3(3) . . . . ?
C216 N204 C217 C218 138.1(2) . . . . ?
C217 N204 C216 N203 1.0(4) . . . . ?
C217 N204 C216 C215 -177.0(2) . . . . ?
C217 N205 C224 N206 -164.7(3) . . . . ?
C217 N205 C224 C223 11.0(3) . . . . ?
C217 N205 B201 N201 143.0(2) . . . . ?
C217 N205 B201 N203 30.0(3) . . . . ?
C217 N205 B201 C226 -96.9(3) . . . . ?
C217 C117 C118 C119 -61.9(4) . . . . ?
C217 C117 C118 C123 119.5(2) . . . . ?
C217 C218 C219 C220 -177.7(3) . . . . ?
C217 C218 C223 C222 176.8(3) . . . . ?
C217 C218 C223 C224 2.3(3) . . . . ?
C218 C219 C220 C221 2.3(5) . . . . ?
C218 C223 C224 N205 -8.2(3) . . . . ?
C218 C223 C224 N206 167.8(3) . . . . ?
C219 C218 C223 C222 -0.3(4) . . . . ?
C219 C218 C223 C224 -174.9(2) . . . . ?
C219 C220 C221 C222 -1.9(6) . . . . ?
C220 C221 C222 C223 0.4(6) . . . . ?
C221 C222 C223 C218 0.7(5) . . . . ?
C221 C222 C223 C224 174.1(3) . . . . ?
C222 C223 C224 N205 177.8(3) . . . . ?
C222 C223 C224 N206 -6.2(5) . . . . ?
C223 C218 C219 C220 -1.2(4) . . . . ?
C224 N205 C217 N204 110.0(2) . . . . ?
C224 N205 C217 C117 -128.4(2) . . . . ?
C224 N205 C217 C218 -9.2(3) . . . . ?
C224 N205 B201 N201 -5.7(3) . . . . ?
C224 N205 B201 N203 -118.7(3) . . . . ?
C224 N205 B201 C226 114.3(3) . . . . ?
C224 N206 C201 N201 23.2(4) . . . . ?
C224 N206 C201 C202 138.8(3) . . . . ?
C224 N206 C201 C225 -100.1(3) . . . . ?
C225 C201 C202 C203 -59.5(4) . . . . ?
C225 C201 C202 C207 120.8(3) . . . . ?
C227 C209 C210 C211 -53.9(4) . . . . ?
C227 C209 C210 C215 124.5(3) . . . . ?
C301 N301 C307 C308 76.1(4) . . . . ?
C301 N301 C313 C314 -155.3(3) . . . . ?
C302 O301 C303 C304 -169.1(4) . . . . ?
C303 O301 C302 C301 -174.9(3) . . . . ?
C304 O302 C305 C306 165.2(4) . . . . ?
C305 O302 C304 C303 173.5(4) . . . . ?
C306 N302 C312 C311 -162.0(5) . . . . ?
C306 N302 C318 C317 73.4(4) . . . . ?
C307 N301 C301 C302 -167.9(3) . . . . ?
C307 N301 C313 C314 82.9(4) . . . . ?
C308 O303 C309 C310 -172.7(3) . . . . ?
C309 O303 C308 C307 168.3(3) . . . . ?
C310 O304 C311 C312 175.8(3) . . . . ?
C311 O304 C310 C309 -178.5(3) . . . . ?
C312 N302 C306 C305 85.2(5) . . . . ?
C312 N302 C318 C317 -164.5(4) . . . . ?
C313 N301 C301 C302 71.2(4) . . . . ?
C313 N301 C307 C308 -161.7(3) . . . . ?
C314 O305 C315 C316 177.5(3) . . . . ?
C315 O305 C314 C313 166.1(3) . . . . ?
C316 O306 C317 C318 177.4(4) . . . . ?
C317 O306 C316 C315 -167.0(3) . . . . ?
C318 N302 C306 C305 -152.7(4) . . . . ?
C318 N302 C312 C311 75.3(5) . . . . ?
C401 N401 C407 C408 -167.3(3) . . . . ?
C401 N401 C413 C414 70.2(4) . . . . ?
C402 O405 C403 C404 178.5(3) . . . . ?
C403 O405 C402 C401 159.7(3) . . . . ?
C404 O406 C405 C406 -164.0(3) . . . . ?
C405 O406 C404 C403 -169.3(3) . . . . ?
C406 N402 C412 C411 73.3(5) . . . . ?
C406 N402 C418 C417 -158.4(4) . . . . ?
C407 N401 C401 C402 81.5(4) . . . . ?
C407 N401 C413 C414 -170.1(4) . . . . ?
C408 O401 C409 C410 -173.7(3) . . . . ?
C409 O401 C408 C407 -179.7(3) . . . . ?
C410 O402 C411 C412 171.3(4) . . . . ?
C411 O402 C410 C409 -177.4(4) . . . . ?
C412 N402 C406 C405 -168.1(4) . . . . ?
C412 N402 C418 C417 80.0(4) . . . . ?
C413 N401 C401 C402 -158.1(3) . . . . ?
C413 N401 C407 C408 72.7(4) . . . . ?
C414 O403 C415 C416 -166.1(3) . . . . ?
C415 O403 C414 C413 178.7(3) . . . . ?
C416 O404 C417 C418 170.5(4) . . . . ?
C417 O404 C416 C415 175.6(4) . . . . ?
C418 N402 C406 C405 71.3(4) . . . . ?
C418 N402 C412 C411 -164.0(4) . . . . ?
B101 N101 C101 N106 -39.5(4) . . . . ?
B101 N101 C101 C102 -167.0(10) . . . . ?
B101 N101 C101 C125 78.4(4) . . . . ?
B101 N101 C101 C12A -174(3) . . . . ?
B101 N101 C108 N102 -3.9(5) . . . . ?
B101 N101 C108 C107 165.1(3) . . . . ?
B101 N101 C108 C17A 178.9(9) . . . . ?
B101 N103 C109 N102 -37.5(5) . . . . ?
B101 N103 C109 C110 -164.7(3) . . . . ?
B101 N103 C109 C127 75.8(3) . . . . ?
B101 N103 C116 N104 -10.6(4) . . . . ?
B101 N103 C116 C115 165.3(2) . . . . ?
B101 N105 C117 N104 -42.1(3) . . . . ?
B101 N105 C117 C118 -161.6(2) . . . . ?
B101 N105 C117 C217 79.7(3) . . . . ?
B101 N105 C124 N106 -9.9(4) . . . . ?
B101 N105 C124 C123 164.9(2) . . . . ?
B201 N201 C201 N206 -43.5(4) . . . . ?
B201 N201 C201 C202 -163.9(3) . . . . ?
B201 N201 C201 C225 78.8(4) . . . . ?
B201 N201 C208 N202 -11.7(5) . . . . ?
B201 N201 C208 C207 164.3(3) . . . . ?
B201 N203 C209 N202 -41.6(4) . . . . ?
B201 N203 C209 C210 -166.1(2) . . . . ?
B201 N203 C209 C227 79.0(3) . . . . ?
B201 N203 C216 N204 -11.8(4) . . . . ?
B201 N203 C216 C215 166.4(2) . . . . ?
B201 N205 C217 N204 -41.3(3) . . . . ?
B201 N205 C217 C117 80.3(3) . . . . ?
B201 N205 C217 C218 -160.6(2) . . . . ?
B201 N205 C224 N206 -13.2(4) . . . . ?
B201 N205 C224 C223 162.5(2) . . . . ?
C17A C16A C15A C14A 1(3) . . . . ?
C16A C17A C12A C101 -179(3) . . . . ?
C16A C17A C12A C13A 0(9) . . . . ?
C16A C15A C14A C13A 7(4) . . . . ?
C15A C14A C13A C12A -10(6) . . . . ?
C14A C13A C12A C101 -174(5) . . . . ?
C14A C13A C12A C17A 6(8) . . . . ?
C12A C17A C16A C15A -4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.463 0.273 0.702 164.9 75.8 '1 C6H4Cl2'
2 0.537 0.727 0.298 164.9 75.8 '1 C6H4Cl2'

_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.3
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_full_min 0.972
