# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_1754_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448026'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_diffrn_source_power             0.05
_audit_creation_method           
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H45 N2 O2 Sb'
_chemical_formula_moiety         'C34 H45 N2 O2 Sb'
_exptl_crystal_colour_primary    yellow
_chemical_formula_weight         635.47
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   18.2827(6)
_cell_length_b                   18.2827(6)
_cell_length_c                   20.6322(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6896.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    8200
_cell_measurement_theta_min      2.491
_cell_measurement_theta_max      11.386
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.233
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_vrf_PLAT601_mo_1754_cg_0m       
;PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        330 Ang**3
RESPONSE: This void appears to be truly empty. The residual density map is
rather low and no sensible Q-peaks appear in that region. Solvent mask
calculates 0 electrons for this cavity.
;
_exptl_absorpt_correction_T_min  0.2808
_exptl_absorpt_correction_T_max  0.3259
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0745 before and 0.0513 after correction.
The Ratio of minimum to maximum transmission is 0.8616.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            87023
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         31.534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11477
_reflns_number_gt                11101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'There is an obvious cavity between the molecules, that somehow seems to not contain anything. Solvent mask calculates exactly 0 electrons inside the volume. Some very minor twinning can be found when indexing the highly exposed frames, but twin integration does not change much about the cavity nor does it improve the overall structure.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+1.5181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11477
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.030(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.1240
-2.00 -2.00 1.00 0.3150
2.00 1.00 0.00 0.1410
-1.00 0.00 -1.00 0.2910
2.00 1.00 1.00 0.1610
-2.00 -1.00 -1.00 0.3550
-1.00 -1.00 0.00 0.3360
2.00 2.00 1.00 0.1380
0.00 0.00 -1.00 0.0880
0.00 0.00 1.00 0.1130
-1.00 -2.00 1.00 0.2580
-1.00 0.00 2.00 0.1820
1.00 0.00 -2.00 0.1360
-1.00 2.00 2.00 0.1080
1.00 -2.00 -2.00 0.1430
-1.00 1.00 1.00 0.1400
-2.00 2.00 1.00 0.1250
-1.00 2.00 0.00 0.1280
1.00 -2.00 0.00 0.1350
-1.00 1.00 0.00 0.1140
1.00 1.00 -1.00 0.1350
1.00 -2.00 1.00 0.1090
1.00 -2.00 2.00 0.0950
2.00 2.00 -1.00 0.1290

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.34246(2) 0.45500(2) 0.48750(2) 0.02252(4) Uani 1 1 d . . . . .
O1 O 0.25430(10) 0.41534(9) 0.44173(8) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.36460(10) 0.51443(9) 0.40689(8) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.25594(12) 0.43213(11) 0.57404(9) 0.0240(3) Uani 1 1 d . . . . .
H1 H 0.2705(19) 0.3974(19) 0.6005(18) 0.032(9) Uiso 1 1 d . . . . .
N2 N 0.29560(10) 0.55321(9) 0.51089(9) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.19092(13) 0.40485(12) 0.47410(11) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.18821(13) 0.41024(12) 0.54137(12) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.12465(13) 0.39688(13) 0.57620(11) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.124965 0.401406 0.622064 0.030 Uiso 1 1 calc R U . . .
C4 C 0.06087(13) 0.37703(13) 0.54474(12) 0.0262(4) Uani 1 1 d . . . . .
C5 C 0.06334(13) 0.37374(13) 0.47670(11) 0.0272(4) Uani 1 1 d . . . . .
H5 H 0.019877 0.360518 0.454355 0.033 Uiso 1 1 calc R U . . .
C6 C 0.12538(13) 0.38862(13) 0.44005(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.12311(14) 0.39268(15) 0.36556(11) 0.0305(5) Uani 1 1 d . . . . .
C8 C 0.13914(19) 0.47269(17) 0.34602(13) 0.0404(6) Uani 1 1 d . . . . .
H8A H 0.101674 0.504834 0.364525 0.061 Uiso 1 1 calc R U . . .
H8B H 0.138573 0.476953 0.298671 0.061 Uiso 1 1 calc R U . . .
H8C H 0.187343 0.487023 0.362460 0.061 Uiso 1 1 calc R U . . .
C9 C 0.17948(16) 0.34099(18) 0.33470(13) 0.0385(6) Uani 1 1 d . . . . .
H9A H 0.228943 0.358434 0.344510 0.058 Uiso 1 1 calc R U . . .
H9B H 0.172363 0.339967 0.287634 0.058 Uiso 1 1 calc R U . . .
H9C H 0.173091 0.291609 0.352285 0.058 Uiso 1 1 calc R U . . .
C10 C 0.04754(16) 0.3716(2) 0.33901(13) 0.0433(7) Uani 1 1 d . . . . .
H10A H 0.035007 0.322123 0.353473 0.065 Uiso 1 1 calc R U . . .
H10B H 0.048533 0.373043 0.291532 0.065 Uiso 1 1 calc R U . . .
H10C H 0.010848 0.406237 0.355061 0.065 Uiso 1 1 calc R U . . .
C11 C -0.01037(14) 0.35955(16) 0.58066(12) 0.0320(5) Uani 1 1 d . . . . .
C12 C -0.02923(16) 0.27859(17) 0.57258(15) 0.0380(6) Uani 1 1 d . . . . .
H12A H -0.031294 0.266486 0.526349 0.057 Uiso 1 1 calc R U . . .
H12B H -0.076855 0.268697 0.592550 0.057 Uiso 1 1 calc R U . . .
H12C H 0.008353 0.248699 0.593682 0.057 Uiso 1 1 calc R U . . .
C13 C -0.00473(17) 0.3755(2) 0.65364(14) 0.0464(8) Uani 1 1 d . . . . .
H13A H 0.031471 0.342776 0.673247 0.070 Uiso 1 1 calc R U . . .
H13B H -0.052466 0.367590 0.674072 0.070 Uiso 1 1 calc R U . . .
H13C H 0.010398 0.426436 0.660136 0.070 Uiso 1 1 calc R U . . .
C14 C -0.07318(15) 0.40687(17) 0.55274(16) 0.0390(6) Uani 1 1 d . . . . .
H14A H -0.060349 0.458737 0.556520 0.059 Uiso 1 1 calc R U . . .
H14B H -0.118242 0.397296 0.577022 0.059 Uiso 1 1 calc R U . . .
H14C H -0.080698 0.394514 0.506998 0.059 Uiso 1 1 calc R U . . .
C15 C 0.32678(13) 0.57778(12) 0.40225(11) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.29014(12) 0.60196(11) 0.45867(10) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.24958(12) 0.66654(11) 0.45774(10) 0.0223(3) Uani 1 1 d . . . . .
H17 H 0.224485 0.682043 0.495640 0.027 Uiso 1 1 calc R U . . .
C18 C 0.24572(12) 0.70862(12) 0.40113(10) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.28267(13) 0.68388(13) 0.34590(10) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.280504 0.712688 0.307624 0.030 Uiso 1 1 calc R U . . .
C20 C 0.32287(13) 0.61830(13) 0.34452(10) 0.0251(4) Uani 1 1 d . . . . .
C21 C 0.35950(17) 0.59012(15) 0.28239(11) 0.0335(5) Uani 1 1 d . . . . .
C22 C 0.44251(17) 0.58267(17) 0.29272(14) 0.0390(6) Uani 1 1 d . . . . .
H22A H 0.463134 0.630477 0.303998 0.059 Uiso 1 1 calc R U . . .
H22B H 0.465351 0.564786 0.252774 0.059 Uiso 1 1 calc R U . . .
H22C H 0.451924 0.547985 0.327961 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3480(2) 0.64299(18) 0.22513(12) 0.0470(8) Uani 1 1 d . . . . .
H23A H 0.295503 0.649127 0.217212 0.071 Uiso 1 1 calc R U . . .
H23B H 0.371366 0.622930 0.186254 0.071 Uiso 1 1 calc R U . . .
H23C H 0.369809 0.690530 0.235510 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3262(2) 0.51555(18) 0.26365(15) 0.0487(8) Uani 1 1 d . . . . .
H24A H 0.347704 0.498830 0.222739 0.073 Uiso 1 1 calc R U . . .
H24B H 0.273163 0.520666 0.258502 0.073 Uiso 1 1 calc R U . . .
H24C H 0.336591 0.479774 0.297800 0.073 Uiso 1 1 calc R U . . .
C25 C 0.19520(13) 0.77546(13) 0.39936(11) 0.0258(4) Uani 1 1 d . . . . .
C26 C 0.20015(14) 0.82018(13) 0.46252(12) 0.0303(4) Uani 1 1 d . . . . .
H26A H 0.184277 0.789868 0.499079 0.046 Uiso 1 1 calc R U . . .
H26B H 0.168503 0.863287 0.459225 0.046 Uiso 1 1 calc R U . . .
H26C H 0.250822 0.835842 0.469421 0.046 Uiso 1 1 calc R U . . .
C27 C 0.21239(16) 0.82686(14) 0.34286(13) 0.0334(5) Uani 1 1 d . . . . .
H27A H 0.263281 0.843310 0.345982 0.050 Uiso 1 1 calc R U . . .
H27B H 0.179714 0.869313 0.344603 0.050 Uiso 1 1 calc R U . . .
H27C H 0.205167 0.800894 0.301804 0.050 Uiso 1 1 calc R U . . .
C28 C 0.11623(15) 0.74729(17) 0.39119(14) 0.0361(5) Uani 1 1 d . . . . .
H28A H 0.112781 0.718140 0.351448 0.054 Uiso 1 1 calc R U . . .
H28B H 0.082651 0.788948 0.388414 0.054 Uiso 1 1 calc R U . . .
H28C H 0.103080 0.716868 0.428526 0.054 Uiso 1 1 calc R U . . .
C30 C 0.24979(13) 0.50100(13) 0.60880(10) 0.0240(4) Uani 1 1 d . . . . .
C31 C 0.27045(12) 0.56411(12) 0.57426(10) 0.0228(4) Uani 1 1 d . . . . .
C32 C 0.26864(13) 0.63140(13) 0.60663(11) 0.0259(4) Uani 1 1 d . . . . .
H32 H 0.284569 0.674549 0.585218 0.031 Uiso 1 1 calc R U . . .
C33 C 0.24349(16) 0.63499(15) 0.67020(12) 0.0330(5) Uani 1 1 d . . . . .
H33 H 0.241038 0.681093 0.691334 0.040 Uiso 1 1 calc R U . . .
C34 C 0.22196(18) 0.57271(16) 0.70328(12) 0.0379(6) Uani 1 1 d . . . . .
H34 H 0.204674 0.576028 0.746600 0.045 Uiso 1 1 calc R U . . .
C35 C 0.22593(16) 0.50510(15) 0.67230(11) 0.0320(5) Uani 1 1 d . . . . .
H35 H 0.212267 0.461864 0.694785 0.038 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.0039(17) . ?
Sb1 O2 2.0275(17) . ?
Sb1 N1 2.422(2) . ?
Sb1 N2 2.0471(17) . ?
O1 C1 1.351(3) . ?
O2 C15 1.352(3) . ?
N1 H1 0.88(4) . ?
N1 C2 1.466(3) . ?
N1 C30 1.453(3) . ?
N2 C16 1.402(3) . ?
N2 C31 1.400(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.406(3) . ?
C4 C11 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C7 1.539(3) . ?
C7 C8 1.545(4) . ?
C7 C9 1.536(4) . ?
C7 C10 1.535(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(4) . ?
C11 C13 1.537(4) . ?
C11 C14 1.549(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.414(3) . ?
C15 C20 1.404(3) . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.400(3) . ?
C18 C25 1.532(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.407(3) . ?
C20 C21 1.535(3) . ?
C21 C22 1.539(4) . ?
C21 C23 1.541(4) . ?
C21 C24 1.542(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.541(3) . ?
C25 C27 1.530(3) . ?
C25 C28 1.542(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.408(3) . ?
C30 C35 1.383(3) . ?
C31 C32 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C35 H35 0.9500 . ?

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
O1 Sb1 O2 88.16(7) . . ?
O1 Sb1 N1 76.09(6) . . ?
O1 Sb1 N2 95.27(7) . . ?
O2 Sb1 N1 145.87(7) . . ?
O2 Sb1 N2 78.87(7) . . ?
N2 Sb1 N1 72.80(7) . . ?
C1 O1 Sb1 120.54(14) . . ?
C15 O2 Sb1 114.51(14) . . ?
Sb1 N1 H1 113(2) . . ?
C2 N1 Sb1 105.06(14) . . ?
C2 N1 H1 110(2) . . ?
C30 N1 Sb1 105.35(14) . . ?
C30 N1 H1 110(2) . . ?
C30 N1 C2 113.46(19) . . ?
C16 N2 Sb1 113.98(14) . . ?
C31 N2 Sb1 118.84(14) . . ?
C31 N2 C16 127.13(18) . . ?
O1 C1 C2 120.9(2) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 118.5(2) . . ?
C1 C2 N1 116.6(2) . . ?
C3 C2 N1 121.2(2) . . ?
C3 C2 C1 122.2(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C11 123.0(2) . . ?
C5 C4 C11 120.1(2) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C7 120.4(2) . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 122.0(2) . . ?
C6 C7 C8 107.5(2) . . ?
C9 C7 C6 111.5(2) . . ?
C9 C7 C8 110.3(2) . . ?
C10 C7 C6 111.6(2) . . ?
C10 C7 C8 108.4(2) . . ?
C10 C7 C9 107.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C13 112.1(2) . . ?
C4 C11 C14 109.5(2) . . ?
C12 C11 C4 109.9(2) . . ?
C12 C11 C13 107.8(3) . . ?
C12 C11 C14 109.4(2) . . ?
C13 C11 C14 107.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 116.86(19) . . ?
O2 C15 C20 122.5(2) . . ?
C20 C15 C16 120.6(2) . . ?
N2 C16 C15 113.6(2) . . ?
C17 C16 N2 125.9(2) . . ?
C17 C16 C15 120.35(19) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C25 119.2(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C25 121.95(19) . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 123.0(2) . . ?
C20 C19 H19 118.5 . . ?
C15 C20 C19 117.3(2) . . ?
C15 C20 C21 120.6(2) . . ?
C19 C20 C21 122.1(2) . . ?
C20 C21 C22 110.1(2) . . ?
C20 C21 C23 111.7(2) . . ?
C20 C21 C24 109.5(2) . . ?
C22 C21 C23 107.2(3) . . ?
C22 C21 C24 110.2(3) . . ?
C23 C21 C24 108.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C26 111.57(18) . . ?
C18 C25 C28 107.5(2) . . ?
C26 C25 C28 108.9(2) . . ?
C27 C25 C18 112.6(2) . . ?
C27 C25 C26 107.8(2) . . ?
C27 C25 C28 108.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 N1 116.08(19) . . ?
C35 C30 N1 122.6(2) . . ?
C35 C30 C31 121.3(2) . . ?
N2 C31 C30 116.36(19) . . ?
N2 C31 C32 125.3(2) . . ?
C32 C31 C30 118.2(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(2) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 119.9(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?

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
Sb1 O1 C1 C2 -10.1(3) . . . . ?
Sb1 O1 C1 C6 169.36(16) . . . . ?
Sb1 O2 C15 C16 13.3(2) . . . . ?
Sb1 O2 C15 C20 -166.23(18) . . . . ?
Sb1 N1 C2 C1 2.9(2) . . . . ?
Sb1 N1 C2 C3 -176.14(18) . . . . ?
Sb1 N1 C30 C31 21.4(2) . . . . ?
Sb1 N1 C30 C35 -157.9(2) . . . . ?
Sb1 N2 C16 C15 -8.0(2) . . . . ?
Sb1 N2 C16 C17 167.95(17) . . . . ?
Sb1 N2 C31 C30 -26.6(2) . . . . ?
Sb1 N2 C31 C32 149.22(19) . . . . ?
O1 C1 C2 N1 3.7(3) . . . . ?
O1 C1 C2 C3 -177.34(19) . . . . ?
O1 C1 C6 C5 175.8(2) . . . . ?
O1 C1 C6 C7 -8.1(3) . . . . ?
O2 C15 C16 N2 -3.4(3) . . . . ?
O2 C15 C16 C17 -179.61(19) . . . . ?
O2 C15 C20 C19 -179.1(2) . . . . ?
O2 C15 C20 C21 2.6(4) . . . . ?
N1 C2 C3 C4 179.3(2) . . . . ?
N1 C30 C31 N2 -1.0(3) . . . . ?
N1 C30 C31 C32 -177.2(2) . . . . ?
N1 C30 C35 C34 179.3(3) . . . . ?
N2 C16 C17 C18 -176.7(2) . . . . ?
N2 C31 C32 C33 -178.9(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C7 C8 -62.4(3) . . . . ?
C1 C6 C7 C9 58.6(3) . . . . ?
C1 C6 C7 C10 178.9(2) . . . . ?
C2 N1 C30 C31 -93.0(2) . . . . ?
C2 N1 C30 C35 87.7(3) . . . . ?
C2 C1 C6 C5 -4.6(3) . . . . ?
C2 C1 C6 C7 171.4(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C4 C11 178.3(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C11 C12 -113.1(3) . . . . ?
C3 C4 C11 C13 6.8(4) . . . . ?
C3 C4 C11 C14 126.6(3) . . . . ?
C4 C5 C6 C1 3.0(4) . . . . ?
C4 C5 C6 C7 -173.0(2) . . . . ?
C5 C4 C11 C12 67.3(3) . . . . ?
C5 C4 C11 C13 -172.8(3) . . . . ?
C5 C4 C11 C14 -53.0(3) . . . . ?
C5 C6 C7 C8 113.5(3) . . . . ?
C5 C6 C7 C9 -125.5(3) . . . . ?
C5 C6 C7 C10 -5.2(4) . . . . ?
C6 C1 C2 N1 -175.83(19) . . . . ?
C6 C1 C2 C3 3.2(4) . . . . ?
C11 C4 C5 C6 -180.0(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C15 C20 C21 C22 -61.2(3) . . . . ?
C15 C20 C21 C23 179.8(3) . . . . ?
C15 C20 C21 C24 60.2(3) . . . . ?
C16 N2 C31 C30 150.7(2) . . . . ?
C16 N2 C31 C32 -33.4(3) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C16 C15 C20 C21 -177.0(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C17 C18 C25 174.4(2) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C17 C18 C25 C26 42.7(3) . . . . ?
C17 C18 C25 C27 164.1(2) . . . . ?
C17 C18 C25 C28 -76.7(3) . . . . ?
C18 C19 C20 C15 -1.7(3) . . . . ?
C18 C19 C20 C21 176.6(2) . . . . ?
C19 C18 C25 C26 -143.8(2) . . . . ?
C19 C18 C25 C27 -22.4(3) . . . . ?
C19 C18 C25 C28 96.8(3) . . . . ?
C19 C20 C21 C22 120.6(3) . . . . ?
C19 C20 C21 C23 1.5(4) . . . . ?
C19 C20 C21 C24 -118.0(3) . . . . ?
C20 C15 C16 N2 176.18(19) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C25 C18 C19 C20 -172.8(2) . . . . ?
C30 N1 C2 C1 117.4(2) . . . . ?
C30 N1 C2 C3 -61.6(3) . . . . ?
C30 C31 C32 C33 -3.1(4) . . . . ?
C31 N2 C16 C15 174.5(2) . . . . ?
C31 N2 C16 C17 -9.5(3) . . . . ?
C31 C30 C35 C34 0.0(4) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -1.3(4) . . . . ?
C35 C30 C31 N2 178.3(2) . . . . ?
C35 C30 C31 C32 2.1(3) . . . . ?

####################################################################### 
# 
# 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_mo_2028_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448027'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-06-29
_diffrn_source_power             0.0695
_exptl_crystal_colour_primary    orange
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C41 \\sim C36A-C41A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C41 \\sim C37A-C41A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C35, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C36, C41, C40, C39, C38, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35A, C36A, C37A, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C37A(H37A), C41A(H41A),
 C40A(H40A), C39A(H39A), C38A(H38A)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H53 Bi N2 O2'
_chemical_formula_moiety         'C34 H45 Bi N2 O2, C7 H8'
_chemical_formula_weight         814.83
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_vrf_PLAT250_mo_2028_cg_0m       
;PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note  
RESPONSE: Toluene exhibits dynamic disorder, whole molecule is displaced.
;
_vrf_PLAT971_mo_2028_cg_0m       
;PROBLEM: Check Calcd Resid. Dens.  1.76Ang From C32             2.51 eA-3  
RESPONSE: The remaining residual density peaks appear highly artificial. A 
probable explanation is that these are artifacts caused by absorption effects, 
because the molecule has a problematic composition (one very heavy element 
between many light atoms) and the crystal is a highly anisotropic needle.
;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.186(4)
_cell_length_b                   18.226(14)
_cell_length_c                   19.858(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3687(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      28.290
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 'from toluene solution.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6894.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.39
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            46132
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         28.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9412
_reflns_number_gt                8200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'The remaining residual density peaks appear highly artificial. A probable explanation is that these are artifacts caused by absorption effects, because the molecule has a problematic composition (one very heavy element between many light atoms) and the crystal is a highly anisoropic needle.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9412
_refine_ls_number_parameters     497
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.347
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.053(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 3286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.67027(2) 0.68171(2) 0.48094(2) 0.01780(7) Uani 1 1 d . . . . .
O1 O 0.6561(4) 0.5748(2) 0.5263(2) 0.0196(9) Uani 1 1 d . . . . .
O2 O 0.5594(4) 0.7224(3) 0.5643(2) 0.0183(10) Uani 1 1 d . . . . .
N1 N 0.6531(5) 0.5892(3) 0.3854(3) 0.0199(12) Uani 1 1 d . . . . .
H1 H 0.728(6) 0.583(4) 0.358(3) 0.011(17) Uiso 1 1 d . . . . .
N2 N 0.4689(5) 0.6683(3) 0.4498(3) 0.0198(12) Uani 1 1 d . . . . .
C1 C 0.6253(6) 0.5159(4) 0.4880(4) 0.0202(14) Uani 1 1 d . . . . .
C2 C 0.5901(6) 0.4484(4) 0.5193(4) 0.0216(13) Uani 1 1 d . . . . .
C3 C 0.5741(6) 0.3878(4) 0.4776(4) 0.0239(14) Uani 1 1 d . . . . .
H3 H 0.555657 0.341986 0.498386 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5831(7) 0.3892(4) 0.4077(4) 0.0243(16) Uani 1 1 d . . . . .
C5 C 0.6092(6) 0.4565(4) 0.3784(4) 0.0222(14) Uani 1 1 d . . . . .
H5 H 0.613470 0.460484 0.330783 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6292(7) 0.5187(4) 0.4181(4) 0.0228(15) Uani 1 1 d . . . . .
C7 C 0.5710(7) 0.3178(4) 0.3665(3) 0.0251(14) Uani 1 1 d . . . . .
C8 C 0.6884(7) 0.2681(4) 0.3825(4) 0.0316(17) Uani 1 1 d . . . . .
H8A H 0.676729 0.220560 0.360261 0.047 Uiso 1 1 calc R U . . .
H8B H 0.694198 0.260758 0.431345 0.047 Uiso 1 1 calc R U . . .
H8C H 0.769325 0.291187 0.366310 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4429(7) 0.2779(5) 0.3845(4) 0.0323(18) Uani 1 1 d . . . . .
H9A H 0.436202 0.232577 0.358277 0.048 Uiso 1 1 calc R U . . .
H9B H 0.367936 0.309732 0.374202 0.048 Uiso 1 1 calc R U . . .
H9C H 0.442726 0.266110 0.432682 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5681(9) 0.3330(5) 0.2905(4) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.648649 0.358697 0.277317 0.056 Uiso 1 1 calc R U . . .
H10B H 0.491857 0.363662 0.279743 0.056 Uiso 1 1 calc R U . . .
H10C H 0.561946 0.286524 0.265979 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5643(7) 0.4433(4) 0.5951(3) 0.0223(15) Uani 1 1 d . . . . .
C12 C 0.6896(7) 0.4600(5) 0.6350(4) 0.0326(17) Uani 1 1 d . . . . .
H12A H 0.670542 0.457741 0.683365 0.049 Uiso 1 1 calc R U . . .
H12B H 0.721183 0.509173 0.623437 0.049 Uiso 1 1 calc R U . . .
H12C H 0.757179 0.423707 0.623835 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4559(7) 0.4989(5) 0.6136(4) 0.0311(18) Uani 1 1 d . . . . .
H13A H 0.436847 0.495504 0.661897 0.047 Uiso 1 1 calc R U . . .
H13B H 0.376226 0.487909 0.587877 0.047 Uiso 1 1 calc R U . . .
H13C H 0.485848 0.548648 0.602876 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5154(9) 0.3670(5) 0.6163(4) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.583105 0.330419 0.606359 0.056 Uiso 1 1 calc R U . . .
H14B H 0.435204 0.355073 0.591283 0.056 Uiso 1 1 calc R U . . .
H14C H 0.496577 0.366972 0.664660 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5396(6) 0.6139(4) 0.3466(3) 0.0189(14) Uani 1 1 d . . . . .
C16 C 0.5259(7) 0.5994(4) 0.2787(3) 0.0232(14) Uani 1 1 d . . . . .
H16 H 0.593627 0.574429 0.255156 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4137(7) 0.6213(4) 0.2448(4) 0.0251(15) Uani 1 1 d . . . . .
H17 H 0.403601 0.611273 0.198187 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3164(7) 0.6580(4) 0.2801(3) 0.0227(14) Uani 1 1 d . . . . .
H18 H 0.238836 0.672471 0.257075 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3288(6) 0.6743(4) 0.3483(3) 0.0197(12) Uani 1 1 d . . . . .
H19 H 0.261706 0.700646 0.371081 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4422(6) 0.6512(4) 0.3833(3) 0.0188(14) Uani 1 1 d . . . . .
C21 C 0.3813(6) 0.6712(4) 0.5044(3) 0.0174(14) Uani 1 1 d . . . . .
C22 C 0.2524(6) 0.6427(4) 0.5017(3) 0.0182(14) Uani 1 1 d . . . . .
H22 H 0.218720 0.623869 0.460573 0.022 Uiso 1 1 calc R U . . .
C23 C 0.1750(7) 0.6423(3) 0.5592(3) 0.0187(12) Uani 1 1 d . . . . .
C24 C 0.2274(6) 0.6738(4) 0.6185(3) 0.0199(14) Uani 1 1 d . . . . .
H24 H 0.172699 0.677033 0.657150 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3555(6) 0.7002(4) 0.6229(3) 0.0193(15) Uani 1 1 d . . . . .
C26 C 0.4324(6) 0.6990(3) 0.5646(3) 0.0166(13) Uani 1 1 d . . . . .
C27 C 0.4117(6) 0.7287(4) 0.6900(3) 0.0223(15) Uani 1 1 d . . . . .
C28 C 0.4533(6) 0.8100(4) 0.6826(3) 0.0247(15) Uani 1 1 d . . . . .
H28A H 0.492039 0.827144 0.724920 0.037 Uiso 1 1 calc R U . . .
H28B H 0.376160 0.839905 0.671774 0.037 Uiso 1 1 calc R U . . .
H28C H 0.518100 0.814465 0.646305 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5312(6) 0.6830(5) 0.7108(3) 0.0270(14) Uani 1 1 d . . . . .
H29A H 0.506056 0.631239 0.713883 0.041 Uiso 1 1 calc R U . . .
H29B H 0.563294 0.699915 0.754619 0.041 Uiso 1 1 calc R U . . .
H29C H 0.600762 0.688658 0.677041 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3121(7) 0.7240(5) 0.7473(3) 0.0345(19) Uani 1 1 d . . . . .
H30A H 0.288889 0.672485 0.755144 0.052 Uiso 1 1 calc R U . . .
H30B H 0.233021 0.751606 0.735149 0.052 Uiso 1 1 calc R U . . .
H30C H 0.350378 0.744728 0.788357 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0421(6) 0.6020(4) 0.5611(4) 0.0209(14) Uani 1 1 d . . . . .
C32 C -0.0099(6) 0.5882(4) 0.4907(3) 0.0241(15) Uani 1 1 d . . . . .
H32A H -0.011394 0.634398 0.465482 0.036 Uiso 1 1 calc R U . . .
H32B H -0.099006 0.568190 0.493452 0.036 Uiso 1 1 calc R U . . .
H32C H 0.047297 0.552984 0.467602 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0652(7) 0.5286(4) 0.5978(5) 0.0339(19) Uani 1 1 d . . . . .
H33A H -0.017104 0.500826 0.599373 0.051 Uiso 1 1 calc R U . . .
H33B H 0.095776 0.538188 0.643715 0.051 Uiso 1 1 calc R U . . .
H33C H 0.131665 0.500124 0.573465 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0600(6) 0.6468(4) 0.6008(4) 0.0231(15) Uani 1 1 d . . . . .
H34A H -0.074370 0.694012 0.578279 0.035 Uiso 1 1 calc R U . . .
H34B H -0.027838 0.655372 0.646595 0.035 Uiso 1 1 calc R U . . .
H34C H -0.142919 0.619598 0.602640 0.035 Uiso 1 1 calc R U . . .
C35 C 0.063(2) 0.3543(9) 0.4791(9) 0.068(5) Uani 0.679(19) 1 d D . P A 1
H35A H 0.062040 0.303878 0.462060 0.103 Uiso 0.679(19) 1 calc R U P A 1
H35B H -0.019427 0.364237 0.503038 0.103 Uiso 0.679(19) 1 calc R U P A 1
H35C H 0.136963 0.360662 0.510032 0.103 Uiso 0.679(19) 1 calc R U P A 1
C36 C 0.0765(16) 0.4067(10) 0.4213(8) 0.036(3) Uani 0.679(19) 1 d D . P A 1
C37 C 0.1998(14) 0.4345(8) 0.4078(8) 0.036(3) Uani 0.679(19) 1 d D . P A 1
H37 H 0.272134 0.419187 0.434539 0.044 Uiso 0.679(19) 1 calc R U P A 1
C38 C 0.2199(16) 0.4832(12) 0.3573(9) 0.035(4) Uani 0.679(19) 1 d D . P A 1
H38 H 0.305384 0.502264 0.349467 0.042 Uiso 0.679(19) 1 calc R U P A 1
C39 C 0.1144(15) 0.5057(7) 0.3166(7) 0.034(3) Uani 0.679(19) 1 d D . P A 1
H39 H 0.127811 0.539462 0.280852 0.041 Uiso 0.679(19) 1 calc R U P A 1
C40 C -0.0122(14) 0.4770(7) 0.3298(6) 0.031(3) Uani 0.679(19) 1 d D . P A 1
H40 H -0.085191 0.491078 0.302999 0.037 Uiso 0.679(19) 1 calc R U P A 1
C41 C -0.0277(15) 0.4273(13) 0.3833(9) 0.034(4) Uani 0.679(19) 1 d D . P A 1
H41 H -0.112219 0.407863 0.392922 0.041 Uiso 0.679(19) 1 calc R U P A 1
C37A C 0.169(3) 0.4128(15) 0.4417(18) 0.060(8) Uani 0.321(19) 1 d D . P A 2
H37A H 0.206442 0.389650 0.479912 0.071 Uiso 0.321(19) 1 calc R U P A 2
C36A C 0.035(3) 0.404(2) 0.427(2) 0.059(10) Uani 0.321(19) 1 d D . P A 2
C35A C -0.036(3) 0.3591(17) 0.4787(17) 0.059(9) Uani 0.321(19) 1 d D . P A 2
H35D H -0.040337 0.308024 0.463553 0.088 Uiso 0.321(19) 1 calc R U P A 2
H35E H -0.124531 0.378460 0.484768 0.088 Uiso 0.321(19) 1 calc R U P A 2
H35F H 0.011939 0.361529 0.521552 0.088 Uiso 0.321(19) 1 calc R U P A 2
C41A C -0.018(3) 0.438(3) 0.373(2) 0.056(11) Uani 0.321(19) 1 d D . P A 2
H41A H -0.109294 0.434087 0.365573 0.068 Uiso 0.321(19) 1 calc R U P A 2
C40A C 0.058(4) 0.481(2) 0.3278(18) 0.069(10) Uani 0.321(19) 1 d D . P A 2
H40A H 0.019033 0.504519 0.290136 0.083 Uiso 0.321(19) 1 calc R U P A 2
C39A C 0.194(4) 0.486(3) 0.341(2) 0.063(10) Uani 0.321(19) 1 d D . P A 2
H39A H 0.250867 0.510692 0.310169 0.075 Uiso 0.321(19) 1 calc R U P A 2
C38A C 0.243(3) 0.455(2) 0.4006(19) 0.062(9) Uani 0.321(19) 1 d D . P A 2
H38A H 0.332273 0.463414 0.412388 0.074 Uiso 0.321(19) 1 calc R U P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.151(4) . ?
Bi1 O2 2.137(5) . ?
Bi1 N1 2.543(6) . ?
Bi1 N2 2.156(5) . ?
O1 C1 1.353(8) . ?
O2 C26 1.362(7) . ?
N1 H1 0.95(7) . ?
N1 C6 1.461(9) . ?
N1 C15 1.461(8) . ?
N2 C20 1.384(9) . ?
N2 C21 1.404(8) . ?
C1 C2 1.423(9) . ?
C1 C6 1.388(10) . ?
C2 C3 1.391(10) . ?
C2 C11 1.530(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(11) . ?
C4 C5 1.383(10) . ?
C4 C7 1.542(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(10) . ?
C7 C8 1.534(10) . ?
C7 C9 1.536(10) . ?
C7 C10 1.534(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(10) . ?
C11 C13 1.543(10) . ?
C11 C14 1.535(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.382(10) . ?
C15 C20 1.406(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(9) . ?
C21 C22 1.413(8) . ?
C21 C26 1.399(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(9) . ?
C23 C24 1.414(9) . ?
C23 C31 1.541(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(9) . ?
C25 C26 1.398(9) . ?
C25 C27 1.541(9) . ?
C27 C28 1.548(10) . ?
C27 C29 1.532(9) . ?
C27 C30 1.528(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(9) . ?
C31 C33 1.541(10) . ?
C31 C34 1.538(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.498(18) . ?
C36 C37 1.38(2) . ?
C36 C41 1.356(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.35(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.41(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.416(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(18) . ?
C41 H41 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.40(3) . ?
C37A C38A 1.35(3) . ?
C36A C35A 1.49(2) . ?
C36A C41A 1.35(2) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.42(3) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.41(3) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.41(3) . ?
C38A H38A 0.9500 . ?

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
O1 Bi1 N1 72.98(18) . . ?
O1 Bi1 N2 87.33(19) . . ?
O2 Bi1 O1 87.38(18) . . ?
O2 Bi1 N1 140.49(17) . . ?
O2 Bi1 N2 76.03(19) . . ?
N2 Bi1 N1 69.27(19) . . ?
C1 O1 Bi1 119.9(4) . . ?
C26 O2 Bi1 113.4(4) . . ?
Bi1 N1 H1 117(4) . . ?
C6 N1 Bi1 105.3(4) . . ?
C6 N1 H1 106(4) . . ?
C6 N1 C15 112.0(5) . . ?
C15 N1 Bi1 104.1(4) . . ?
C15 N1 H1 112(4) . . ?
C20 N2 Bi1 119.1(4) . . ?
C20 N2 C21 128.3(5) . . ?
C21 N2 Bi1 112.3(4) . . ?
O1 C1 C2 119.9(7) . . ?
O1 C1 C6 121.7(6) . . ?
C6 C1 C2 118.4(7) . . ?
C1 C2 C11 121.8(6) . . ?
C3 C2 C1 117.1(7) . . ?
C3 C2 C11 121.1(6) . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.9(7) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C7 120.6(7) . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 C7 122.8(7) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(7) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 N1 118.8(6) . . ?
C1 C6 C5 122.0(7) . . ?
C5 C6 N1 119.2(6) . . ?
C8 C7 C4 109.0(6) . . ?
C8 C7 C9 109.5(6) . . ?
C9 C7 C4 110.0(6) . . ?
C10 C7 C4 111.7(7) . . ?
C10 C7 C8 109.1(6) . . ?
C10 C7 C9 107.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 110.7(6) . . ?
C2 C11 C13 108.5(6) . . ?
C2 C11 C14 112.4(6) . . ?
C12 C11 C13 110.0(6) . . ?
C12 C11 C14 108.0(6) . . ?
C14 C11 C13 107.3(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 122.4(6) . . ?
C16 C15 C20 121.8(6) . . ?
C20 C15 N1 115.7(6) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(7) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(7) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(6) . . ?
C20 C19 H19 120.3 . . ?
N2 C20 C15 117.7(6) . . ?
N2 C20 C19 124.3(6) . . ?
C15 C20 C19 117.8(6) . . ?
N2 C21 C22 123.2(6) . . ?
C26 C21 N2 115.8(5) . . ?
C26 C21 C22 120.7(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 118.0(6) . . ?
C22 C23 C31 121.5(6) . . ?
C24 C23 C31 120.2(6) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.0(6) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 117.9(6) . . ?
C24 C25 C27 121.2(5) . . ?
C26 C25 C27 120.9(6) . . ?
O2 C26 C21 117.6(6) . . ?
O2 C26 C25 122.0(6) . . ?
C25 C26 C21 120.3(5) . . ?
C25 C27 C28 110.1(6) . . ?
C29 C27 C25 110.1(6) . . ?
C29 C27 C28 109.2(6) . . ?
C30 C27 C25 112.2(5) . . ?
C30 C27 C28 107.9(6) . . ?
C30 C27 C29 107.2(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 106.9(5) . . ?
C32 C31 C23 111.3(5) . . ?
C32 C31 C33 110.1(6) . . ?
C32 C31 C34 108.9(5) . . ?
C34 C31 C23 110.7(6) . . ?
C34 C31 C33 108.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 117.9(15) . . ?
C41 C36 C35 122.0(16) . . ?
C41 C36 C37 120.1(14) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(13) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(15) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(14) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(12) . . ?
C41 C40 H40 120.6 . . ?
C36 C41 C40 120.8(14) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C36A C37A H37A 120.4 . . ?
C38A C37A H37A 120.4 . . ?
C38A C37A C36A 119(3) . . ?
C37A C36A C35A 113(3) . . ?
C41A C36A C37A 120(2) . . ?
C41A C36A C35A 127(3) . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A C41A H41A 118.5 . . ?
C36A C41A C40A 123(3) . . ?
C40A C41A H41A 118.5 . . ?
C41A C40A H40A 121.5 . . ?
C39A C40A C41A 117(3) . . ?
C39A C40A H40A 121.5 . . ?
C40A C39A H39A 120.9 . . ?
C38A C39A C40A 118(3) . . ?
C38A C39A H39A 120.9 . . ?
C37A C38A C39A 123(3) . . ?
C37A C38A H38A 118.7 . . ?
C39A C38A H38A 118.7 . . ?

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
Bi1 O1 C1 C2 -167.4(4) . . . . ?
Bi1 O1 C1 C6 13.8(8) . . . . ?
Bi1 O2 C26 C21 -17.7(7) . . . . ?
Bi1 O2 C26 C25 160.3(5) . . . . ?
Bi1 N1 C6 C1 -1.9(7) . . . . ?
Bi1 N1 C6 C5 177.1(5) . . . . ?
Bi1 N1 C15 C16 153.2(6) . . . . ?
Bi1 N1 C15 C20 -29.0(6) . . . . ?
Bi1 N2 C20 C15 26.3(8) . . . . ?
Bi1 N2 C20 C19 -147.9(5) . . . . ?
Bi1 N2 C21 C22 -160.3(5) . . . . ?
Bi1 N2 C21 C26 14.8(7) . . . . ?
O1 C1 C2 C3 -172.9(5) . . . . ?
O1 C1 C2 C11 10.0(9) . . . . ?
O1 C1 C6 N1 -6.8(9) . . . . ?
O1 C1 C6 C5 174.1(6) . . . . ?
N1 C15 C16 C17 177.2(6) . . . . ?
N1 C15 C20 N2 7.2(9) . . . . ?
N1 C15 C20 C19 -178.2(6) . . . . ?
N2 C21 C22 C23 174.9(6) . . . . ?
N2 C21 C26 O2 1.8(9) . . . . ?
N2 C21 C26 C25 -176.2(6) . . . . ?
C1 C2 C3 C4 -3.6(10) . . . . ?
C1 C2 C11 C12 -64.7(8) . . . . ?
C1 C2 C11 C13 56.1(8) . . . . ?
C1 C2 C11 C14 174.6(6) . . . . ?
C2 C1 C6 N1 174.3(5) . . . . ?
C2 C1 C6 C5 -4.7(10) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C2 C3 C4 C7 176.7(6) . . . . ?
C3 C2 C11 C12 118.4(7) . . . . ?
C3 C2 C11 C13 -120.9(7) . . . . ?
C3 C2 C11 C14 -2.4(9) . . . . ?
C3 C4 C5 C6 2.0(11) . . . . ?
C3 C4 C7 C8 -65.9(9) . . . . ?
C3 C4 C7 C9 54.3(9) . . . . ?
C3 C4 C7 C10 173.5(7) . . . . ?
C4 C5 C6 N1 -178.4(6) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C5 C4 C7 C8 111.1(8) . . . . ?
C5 C4 C7 C9 -128.8(7) . . . . ?
C5 C4 C7 C10 -9.6(10) . . . . ?
C6 N1 C15 C16 -93.6(8) . . . . ?
C6 N1 C15 C20 84.2(7) . . . . ?
C6 C1 C2 C3 5.9(9) . . . . ?
C6 C1 C2 C11 -171.1(6) . . . . ?
C7 C4 C5 C6 -175.1(6) . . . . ?
C11 C2 C3 C4 173.5(7) . . . . ?
C15 N1 C6 C1 -114.4(7) . . . . ?
C15 N1 C6 C5 64.7(8) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C15 C20 N2 -175.1(6) . . . . ?
C16 C15 C20 C19 -0.4(10) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C17 C18 C19 C20 -1.7(11) . . . . ?
C18 C19 C20 N2 175.7(6) . . . . ?
C18 C19 C20 C15 1.5(10) . . . . ?
C20 N2 C21 C22 12.7(10) . . . . ?
C20 N2 C21 C26 -172.2(6) . . . . ?
C20 C15 C16 C17 -0.4(11) . . . . ?
C21 N2 C20 C15 -146.2(7) . . . . ?
C21 N2 C20 C19 39.5(11) . . . . ?
C21 C22 C23 C24 2.6(9) . . . . ?
C21 C22 C23 C31 -171.1(6) . . . . ?
C22 C21 C26 O2 177.0(6) . . . . ?
C22 C21 C26 C25 -1.0(10) . . . . ?
C22 C23 C24 C25 -4.6(10) . . . . ?
C22 C23 C31 C32 -19.4(9) . . . . ?
C22 C23 C31 C33 100.9(7) . . . . ?
C22 C23 C31 C34 -140.7(6) . . . . ?
C23 C24 C25 C26 3.7(11) . . . . ?
C23 C24 C25 C27 -175.4(6) . . . . ?
C24 C23 C31 C32 167.0(6) . . . . ?
C24 C23 C31 C33 -72.7(8) . . . . ?
C24 C23 C31 C34 45.7(8) . . . . ?
C24 C25 C26 O2 -178.7(6) . . . . ?
C24 C25 C26 C21 -0.8(10) . . . . ?
C24 C25 C27 C28 -120.1(7) . . . . ?
C24 C25 C27 C29 119.4(7) . . . . ?
C24 C25 C27 C30 0.1(10) . . . . ?
C26 C21 C22 C23 0.1(9) . . . . ?
C26 C25 C27 C28 60.8(8) . . . . ?
C26 C25 C27 C29 -59.7(8) . . . . ?
C26 C25 C27 C30 -179.1(7) . . . . ?
C27 C25 C26 O2 0.4(10) . . . . ?
C27 C25 C26 C21 178.3(6) . . . . ?
C31 C23 C24 C25 169.2(6) . . . . ?
C35 C36 C37 C38 -178.7(17) . . . . ?
C35 C36 C41 C40 179.4(18) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C37 C36 C41 C40 0(3) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C36 0(3) . . . . ?
C41 C36 C37 C38 1(3) . . . . ?
C37A C36A C41A C40A 4(8) . . . . ?
C36A C37A C38A C39A -4(6) . . . . ?
C36A C41A C40A C39A 0(8) . . . . ?
C35A C36A C41A C40A 179(5) . . . . ?
C41A C40A C39A C38A -5(7) . . . . ?
C40A C39A C38A C37A 8(6) . . . . ?
C38A C37A C36A C35A -177(4) . . . . ?
C38A C37A C36A C41A -1(6) . . . . ?

####################################################################### 
# 
# 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_mo_1238_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448032'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V151 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H49 Fe N2 O4 P'
_chemical_formula_moiety         'C41 H49 Fe N2 O4 P'
_chemical_formula_weight         720.64
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2137(10)
_cell_length_b                   22.3307(12)
_cell_length_c                   15.4939(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.942(2)
_cell_angle_gamma                90
_cell_volume                     3730.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9563
_cell_measurement_theta_min      2.202
_cell_measurement_theta_max      30.470
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8954.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.937
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            107045
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11366
_reflns_number_gt                10201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.9378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11366
_refine_ls_number_parameters     494
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2021-01-18
_exptl_crystal_colour_primary    orange
_diffrn_source_power             0.07
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C31 \\sim C23-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C23-C32 \\sim C23-C32A
 with sigma of 0.04
 C23-C33 \\sim C23-C33A
 with sigma of 0.04
 C23-C34 \\sim C23-C34A
 with sigma of 0.04
3. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C31A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F)
;

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
Fe1 Fe 0.54499(2) 0.26162(2) 0.13686(2) 0.02025(5) Uani 1 1 d . . . . .
P1 P 0.51766(3) 0.25245(2) 0.27505(2) 0.01737(6) Uani 1 1 d . . . . .
O1 O 0.54319(8) 0.17754(4) 0.29765(6) 0.02174(16) Uani 1 1 d . . . . .
O2 O 0.65863(8) 0.25985(3) 0.35012(6) 0.01948(15) Uani 1 1 d . . . . .
O3 O 0.75161(11) 0.17822(6) 0.18382(8) 0.0443(3) Uani 1 1 d . . . . .
O4 O 0.70574(12) 0.36658(6) 0.18173(9) 0.0509(3) Uani 1 1 d . . . . .
N1 N 0.36299(9) 0.23827(4) 0.27423(7) 0.01859(18) Uani 1 1 d . . . . .
N2 N 0.48661(9) 0.32681(4) 0.30673(7) 0.02099(18) Uani 1 1 d . . . . .
C1 C 0.44447(10) 0.14526(5) 0.30755(7) 0.01852(19) Uani 1 1 d . . . . .
C2 C 0.45025(10) 0.08571(5) 0.33485(8) 0.0196(2) Uani 1 1 d . . . . .
C3 C 0.33963(11) 0.06179(5) 0.34658(8) 0.0229(2) Uani 1 1 d . . . . .
H3 H 0.338963 0.020947 0.363604 0.027 Uiso 1 1 calc R U . . .
C4 C 0.23081(10) 0.09505(5) 0.33447(8) 0.0225(2) Uani 1 1 d . . . . .
C5 C 0.23003(10) 0.15534(5) 0.30841(8) 0.0212(2) Uani 1 1 d . . . . .
H5 H 0.157546 0.179068 0.300729 0.025 Uiso 1 1 calc R U . . .
C6 C 0.33680(10) 0.17964(5) 0.29408(7) 0.01828(19) Uani 1 1 d . . . . .
C7 C 0.11431(11) 0.06820(6) 0.35303(9) 0.0292(3) Uani 1 1 d . . . . .
C8 C 0.11539(14) -0.00109(7) 0.35067(13) 0.0423(4) Uani 1 1 d . . . . .
H8A H 0.121077 -0.014631 0.291771 0.063 Uiso 1 1 calc R U . . .
H8B H 0.038828 -0.016466 0.361357 0.063 Uiso 1 1 calc R U . . .
H8C H 0.186942 -0.016045 0.397402 0.063 Uiso 1 1 calc R U . . .
C9 C 0.10991(15) 0.08846(9) 0.44634(12) 0.0439(4) Uani 1 1 d . . . . .
H9A H 0.183752 0.073848 0.491301 0.066 Uiso 1 1 calc R U . . .
H9B H 0.035417 0.072218 0.459193 0.066 Uiso 1 1 calc R U . . .
H9C H 0.107759 0.132299 0.448360 0.066 Uiso 1 1 calc R U . . .
C10 C -0.00248(13) 0.08874(8) 0.28226(12) 0.0418(4) Uani 1 1 d . . . . .
H10A H -0.011600 0.132204 0.286530 0.063 Uiso 1 1 calc R U . . .
H10B H -0.075163 0.068749 0.292540 0.063 Uiso 1 1 calc R U . . .
H10C H 0.004490 0.078446 0.222349 0.063 Uiso 1 1 calc R U . . .
C11 C 0.57150(11) 0.05021(5) 0.35433(9) 0.0238(2) Uani 1 1 d . . . . .
C12 C 0.55304(13) -0.01595(5) 0.37509(10) 0.0289(3) Uani 1 1 d . . . . .
H12A H 0.490452 -0.033847 0.324724 0.043 Uiso 1 1 calc R U . . .
H12B H 0.525209 -0.018686 0.429643 0.043 Uiso 1 1 calc R U . . .
H12C H 0.631680 -0.037468 0.384132 0.043 Uiso 1 1 calc R U . . .
C13 C 0.66482(13) 0.07816(6) 0.43586(11) 0.0356(3) Uani 1 1 d . . . . .
H13A H 0.632630 0.075183 0.488455 0.053 Uiso 1 1 calc R U . . .
H13B H 0.677458 0.120382 0.423532 0.053 Uiso 1 1 calc R U . . .
H13C H 0.743976 0.056765 0.447665 0.053 Uiso 1 1 calc R U . . .
C14 C 0.62589(15) 0.05234(6) 0.27343(12) 0.0368(3) Uani 1 1 d . . . . .
H14A H 0.702973 0.029125 0.286947 0.055 Uiso 1 1 calc R U . . .
H14B H 0.643220 0.094000 0.261041 0.055 Uiso 1 1 calc R U . . .
H14C H 0.566130 0.035262 0.220742 0.055 Uiso 1 1 calc R U . . .
C15 C 0.28837(10) 0.28910(5) 0.26683(8) 0.01846(19) Uani 1 1 d . . . . .
C16 C 0.36175(10) 0.34130(5) 0.28633(8) 0.0196(2) Uani 1 1 d . . . . .
C17 C 0.30557(11) 0.39717(5) 0.27986(9) 0.0248(2) Uani 1 1 d . . . . .
H17 H 0.354322 0.432473 0.293942 0.030 Uiso 1 1 calc R U . . .
C18 C 0.17639(11) 0.40064(6) 0.25236(9) 0.0273(2) Uani 1 1 d . . . . .
H18 H 0.137232 0.438656 0.248369 0.033 Uiso 1 1 calc R U . . .
C19 C 0.10436(11) 0.34955(6) 0.23078(9) 0.0257(2) Uani 1 1 d . . . . .
H19 H 0.016595 0.352935 0.210953 0.031 Uiso 1 1 calc R U . . .
C20 C 0.15996(10) 0.29292(5) 0.23798(8) 0.0220(2) Uani 1 1 d . . . . .
H20 H 0.110728 0.257795 0.223384 0.026 Uiso 1 1 calc R U . . .
C21 C 0.59056(10) 0.35708(5) 0.35744(9) 0.0228(2) Uani 1 1 d . . . . .
C22 C 0.60669(11) 0.41645(6) 0.38576(11) 0.0307(3) Uani 1 1 d . . . . .
H22 H 0.539782 0.444032 0.369051 0.037 Uiso 1 1 calc R U . . .
C23 C 0.72277(12) 0.43494(6) 0.43914(12) 0.0372(3) Uani 1 1 d D . . . .
C24 C 0.81843(12) 0.39288(6) 0.46357(12) 0.0367(3) Uani 1 1 d . . . . .
H24 H 0.896586 0.405818 0.500401 0.044 Uiso 1 1 calc R U . . .
C25 C 0.80566(11) 0.33259(6) 0.43681(10) 0.0276(3) Uani 1 1 d . . . . .
C26 C 0.68965(10) 0.31681(5) 0.38225(9) 0.0221(2) Uani 1 1 d . . . . .
C27 C 0.91196(11) 0.28725(6) 0.46453(10) 0.0296(3) Uani 1 1 d . . . . .
C28 C 0.87580(12) 0.23550(6) 0.51684(10) 0.0281(2) Uani 1 1 d . . . . .
H28A H 0.800825 0.216069 0.479715 0.042 Uiso 1 1 calc R U . . .
H28B H 0.859782 0.250948 0.571797 0.042 Uiso 1 1 calc R U . . .
H28C H 0.943616 0.206325 0.532528 0.042 Uiso 1 1 calc R U . . .
C29 C 1.03009(14) 0.31551(8) 0.52452(17) 0.0579(6) Uani 1 1 d . . . . .
H29A H 1.093712 0.284564 0.544276 0.087 Uiso 1 1 calc R U . . .
H29B H 1.011934 0.333758 0.577037 0.087 Uiso 1 1 calc R U . . .
H29C H 1.060284 0.346326 0.490689 0.087 Uiso 1 1 calc R U . . .
C30 C 0.94051(17) 0.26198(9) 0.37988(13) 0.0502(5) Uani 1 1 d . . . . .
H30A H 0.958498 0.295041 0.343792 0.075 Uiso 1 1 calc R U . . .
H30B H 0.868631 0.239475 0.344463 0.075 Uiso 1 1 calc R U . . .
H30C H 1.012581 0.235336 0.397521 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7516(8) 0.5005(4) 0.4511(4) 0.0254(14) Uani 0.398(4) 1 d D . P A 1
C32 C 0.7943(5) 0.50247(18) 0.5533(3) 0.0375(9) Uani 0.398(4) 1 d D . P A 1
H32A H 0.816544 0.543654 0.573193 0.056 Uiso 0.398(4) 1 calc R U P A 1
H32B H 0.866825 0.476470 0.574950 0.056 Uiso 0.398(4) 1 calc R U P A 1
H32C H 0.727168 0.488533 0.577525 0.056 Uiso 0.398(4) 1 calc R U P A 1
C33 C 0.6402(4) 0.54106(15) 0.4185(3) 0.0416(11) Uani 0.398(4) 1 d D . P A 1
H33A H 0.571559 0.525916 0.440018 0.062 Uiso 0.398(4) 1 calc R U P A 1
H33B H 0.615202 0.541863 0.352685 0.062 Uiso 0.398(4) 1 calc R U P A 1
H33C H 0.661765 0.581668 0.441485 0.062 Uiso 0.398(4) 1 calc R U P A 1
C34 C 0.8522(4) 0.52140(16) 0.4088(3) 0.0357(9) Uani 0.398(4) 1 d D . P A 1
H34A H 0.880172 0.561545 0.430916 0.053 Uiso 0.398(4) 1 calc R U P A 1
H34B H 0.818620 0.522496 0.343407 0.053 Uiso 0.398(4) 1 calc R U P A 1
H34C H 0.922350 0.493555 0.424999 0.053 Uiso 0.398(4) 1 calc R U P A 1
C35 C 0.67050(13) 0.21103(6) 0.16771(9) 0.0301(3) Uani 1 1 d . . . . .
C36 C 0.64281(12) 0.32573(6) 0.16806(9) 0.0288(3) Uani 1 1 d . . . . .
C37 C 0.46754(15) 0.20924(7) 0.02258(11) 0.0369(3) Uani 1 1 d . . . . .
H37 H 0.499184 0.171792 0.009840 0.044 Uiso 1 1 calc R U . . .
C38 C 0.37939(13) 0.21773(7) 0.07203(10) 0.0339(3) Uani 1 1 d . . . . .
H38 H 0.342872 0.187148 0.098990 0.041 Uiso 1 1 calc R U . . .
C39 C 0.35564(12) 0.27991(7) 0.07397(9) 0.0290(3) Uani 1 1 d . . . . .
H39 H 0.299690 0.298437 0.101974 0.035 Uiso 1 1 calc R U . . .
C40 C 0.42997(13) 0.30958(7) 0.02682(9) 0.0295(3) Uani 1 1 d . . . . .
H40 H 0.432340 0.351587 0.017706 0.035 Uiso 1 1 calc R U . . .
C41 C 0.50035(14) 0.26614(7) -0.00457(9) 0.0325(3) Uani 1 1 d . . . . .
H41 H 0.558641 0.273744 -0.037640 0.039 Uiso 1 1 calc R U . . .
C34A C 0.7680(3) 0.53590(10) 0.39525(18) 0.0385(7) Uani 0.602(4) 1 d D . P A 2
H34D H 0.693975 0.533362 0.344009 0.058 Uiso 0.602(4) 1 calc R U P A 2
H34E H 0.838870 0.518405 0.378825 0.058 Uiso 0.602(4) 1 calc R U P A 2
H34F H 0.785470 0.577964 0.412015 0.058 Uiso 0.602(4) 1 calc R U P A 2
C31A C 0.7452(6) 0.5009(2) 0.4760(3) 0.0284(10) Uani 0.602(4) 1 d D . P A 2
C33A C 0.6336(2) 0.52936(12) 0.4996(2) 0.0447(8) Uani 0.602(4) 1 d D . P A 2
H33D H 0.653538 0.570749 0.519331 0.067 Uiso 0.602(4) 1 calc R U P A 2
H33E H 0.614169 0.506441 0.547940 0.067 Uiso 0.602(4) 1 calc R U P A 2
H33F H 0.561785 0.529032 0.446536 0.067 Uiso 0.602(4) 1 calc R U P A 2
C32A C 0.8573(3) 0.51049(12) 0.55762(18) 0.0344(6) Uani 0.602(4) 1 d D . P A 2
H32D H 0.932937 0.497675 0.542896 0.052 Uiso 0.602(4) 1 calc R U P A 2
H32E H 0.846599 0.486872 0.608292 0.052 Uiso 0.602(4) 1 calc R U P A 2
H32F H 0.863865 0.553018 0.573837 0.052 Uiso 0.602(4) 1 calc R U P A 2


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
Fe1 P1 2.2540(4) . ?
Fe1 C35 1.7651(13) . ?
Fe1 C36 1.7875(14) . ?
Fe1 C37 2.1007(15) . ?
Fe1 C38 2.0961(14) . ?
Fe1 C39 2.1187(13) . ?
Fe1 C40 2.1237(13) . ?
Fe1 C41 2.1120(14) . ?
P1 O1 1.7170(8) . ?
P1 O2 1.6938(9) . ?
P1 N1 1.7597(10) . ?
P1 N2 1.7925(10) . ?
O1 C1 1.3645(13) . ?
O2 C26 1.3754(14) . ?
O3 C35 1.1409(16) . ?
O4 C36 1.1370(18) . ?
N1 C6 1.3943(14) . ?
N1 C15 1.3961(13) . ?
N2 C16 1.3863(14) . ?
N2 C21 1.3891(15) . ?
C1 C2 1.3915(15) . ?
C1 C6 1.3974(15) . ?
C2 C3 1.4075(16) . ?
C2 C11 1.5307(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3964(17) . ?
C4 C5 1.4049(16) . ?
C4 C7 1.5347(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3869(15) . ?
C7 C8 1.548(2) . ?
C7 C9 1.529(2) . ?
C7 C10 1.5295(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5381(17) . ?
C11 C13 1.5343(19) . ?
C11 C14 1.5380(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4110(15) . ?
C15 C20 1.3881(15) . ?
C16 C17 1.3888(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3953(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3846(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.4009(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3927(17) . ?
C21 C26 1.3988(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3991(18) . ?
C23 C24 1.3974(18) . ?
C23 C31 1.501(8) . ?
C23 C31A 1.576(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.4044(19) . ?
C25 C26 1.3882(17) . ?
C25 C27 1.5328(17) . ?
C27 C28 1.5287(18) . ?
C27 C29 1.530(2) . ?
C27 C30 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(7) . ?
C31 C33 1.513(9) . ?
C31 C34 1.524(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.420(2) . ?
C37 C41 1.419(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.416(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.4150(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(2) . ?
C41 H41 0.9500 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A C31A 1.554(5) . ?
C31A C33A 1.534(6) . ?
C31A C32A 1.533(6) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?

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
C35 Fe1 P1 89.48(4) . . ?
C35 Fe1 C36 93.15(7) . . ?
C35 Fe1 C37 89.21(7) . . ?
C35 Fe1 C38 111.47(7) . . ?
C35 Fe1 C39 150.67(7) . . ?
C35 Fe1 C40 143.46(6) . . ?
C35 Fe1 C41 104.82(6) . . ?
C36 Fe1 P1 92.83(4) . . ?
C36 Fe1 C37 139.01(6) . . ?
C36 Fe1 C38 154.31(6) . . ?
C36 Fe1 C39 115.66(6) . . ?
C36 Fe1 C40 90.31(6) . . ?
C36 Fe1 C41 101.26(6) . . ?
C37 Fe1 P1 128.13(5) . . ?
C37 Fe1 C39 65.77(6) . . ?
C37 Fe1 C40 65.47(6) . . ?
C37 Fe1 C41 39.35(6) . . ?
C38 Fe1 P1 94.53(4) . . ?
C38 Fe1 C37 39.55(6) . . ?
C38 Fe1 C39 39.25(6) . . ?
C38 Fe1 C40 65.69(6) . . ?
C38 Fe1 C41 66.35(6) . . ?
C39 Fe1 P1 94.23(4) . . ?
C39 Fe1 C40 38.97(5) . . ?
C40 Fe1 P1 126.68(4) . . ?
C41 Fe1 P1 159.17(4) . . ?
C41 Fe1 C39 65.89(5) . . ?
C41 Fe1 C40 39.12(5) . . ?
O1 P1 Fe1 102.92(3) . . ?
O1 P1 N1 86.27(4) . . ?
O1 P1 N2 151.73(5) . . ?
O2 P1 Fe1 107.38(3) . . ?
O2 P1 O1 83.28(4) . . ?
O2 P1 N1 139.00(5) . . ?
O2 P1 N2 86.36(4) . . ?
N1 P1 Fe1 113.60(4) . . ?
N1 P1 N2 84.47(4) . . ?
N2 P1 Fe1 105.27(4) . . ?
C1 O1 P1 116.27(7) . . ?
C26 O2 P1 115.74(7) . . ?
C6 N1 P1 115.74(7) . . ?
C6 N1 C15 128.58(9) . . ?
C15 N1 P1 114.93(7) . . ?
C16 N2 P1 114.44(8) . . ?
C16 N2 C21 130.80(10) . . ?
C21 N2 P1 114.18(8) . . ?
O1 C1 C2 124.58(10) . . ?
O1 C1 C6 112.79(9) . . ?
C2 C1 C6 122.45(10) . . ?
C1 C2 C3 115.65(10) . . ?
C1 C2 C11 121.30(10) . . ?
C3 C2 C11 123.00(10) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.33(11) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 118.98(10) . . ?
C3 C4 C7 121.63(11) . . ?
C5 C4 C7 119.33(11) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.92(10) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C1 108.85(9) . . ?
C5 C6 N1 130.25(10) . . ?
C5 C6 C1 120.64(10) . . ?
C4 C7 C8 111.93(12) . . ?
C9 C7 C4 108.17(11) . . ?
C9 C7 C8 108.71(13) . . ?
C9 C7 C10 110.22(13) . . ?
C10 C7 C4 110.72(11) . . ?
C10 C7 C8 107.08(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 112.05(10) . . ?
C2 C11 C13 108.65(10) . . ?
C2 C11 C14 110.66(11) . . ?
C13 C11 C12 108.61(11) . . ?
C13 C11 C14 108.96(12) . . ?
C14 C11 C12 107.85(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 110.67(9) . . ?
C20 C15 N1 128.44(10) . . ?
C20 C15 C16 120.70(10) . . ?
N2 C16 C15 110.43(9) . . ?
N2 C16 C17 129.49(11) . . ?
C17 C16 C15 120.02(10) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.97(11) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.06(11) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.48(11) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.74(11) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N2 C21 C22 131.12(11) . . ?
N2 C21 C26 108.82(10) . . ?
C22 C21 C26 120.05(11) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.10(11) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C31 119.7(3) . . ?
C22 C23 C31A 121.3(2) . . ?
C24 C23 C22 118.83(13) . . ?
C24 C23 C31 119.9(3) . . ?
C24 C23 C31A 119.8(3) . . ?
C23 C24 H24 118.1 . . ?
C23 C24 C25 123.77(13) . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C27 122.84(12) . . ?
C26 C25 C24 115.19(11) . . ?
C26 C25 C27 121.97(11) . . ?
O2 C26 C21 113.09(10) . . ?
O2 C26 C25 123.83(10) . . ?
C25 C26 C21 123.03(11) . . ?
C25 C27 C30 109.33(12) . . ?
C28 C27 C25 110.41(10) . . ?
C28 C27 C29 107.53(13) . . ?
C28 C27 C30 108.78(12) . . ?
C29 C27 C25 112.00(12) . . ?
C29 C27 C30 108.71(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 98.7(5) . . ?
C23 C31 C33 114.4(5) . . ?
C23 C31 C34 113.9(5) . . ?
C32 C31 C34 112.3(6) . . ?
C33 C31 C32 109.0(5) . . ?
C33 C31 C34 108.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 Fe1 177.01(13) . . ?
O4 C36 Fe1 175.05(13) . . ?
Fe1 C37 H37 125.0 . . ?
C38 C37 Fe1 70.05(8) . . ?
C38 C37 H37 125.8 . . ?
C41 C37 Fe1 70.75(8) . . ?
C41 C37 H37 125.8 . . ?
C41 C37 C38 108.43(13) . . ?
Fe1 C38 H38 123.9 . . ?
C37 C38 Fe1 70.40(8) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 Fe1 71.23(8) . . ?
C39 C38 C37 107.78(13) . . ?
C39 C38 H38 126.1 . . ?
Fe1 C39 H39 125.3 . . ?
C38 C39 Fe1 69.51(8) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 Fe1 70.71(7) . . ?
C40 C39 C38 107.90(12) . . ?
C40 C39 H39 126.1 . . ?
Fe1 C40 H40 125.6 . . ?
C39 C40 Fe1 70.32(7) . . ?
C39 C40 H40 125.7 . . ?
C39 C40 C41 108.60(13) . . ?
C41 C40 Fe1 69.99(8) . . ?
C41 C40 H40 125.7 . . ?
Fe1 C41 H41 124.5 . . ?
C37 C41 Fe1 69.90(8) . . ?
C37 C41 H41 126.4 . . ?
C40 C41 Fe1 70.89(7) . . ?
C40 C41 C37 107.27(13) . . ?
C40 C41 H41 126.4 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
C34A C31A C23 102.9(3) . . ?
C33A C31A C23 114.4(4) . . ?
C33A C31A C34A 108.0(4) . . ?
C32A C31A C23 116.2(4) . . ?
C32A C31A C34A 108.4(4) . . ?
C32A C31A C33A 106.5(3) . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

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
Fe1 P1 O1 C1 -115.92(8) . . . . ?
Fe1 P1 O2 C26 92.89(8) . . . . ?
Fe1 P1 N1 C6 104.93(8) . . . . ?
Fe1 P1 N1 C15 -84.08(8) . . . . ?
Fe1 P1 N2 C16 92.98(8) . . . . ?
Fe1 P1 N2 C21 -94.78(8) . . . . ?
Fe1 C37 C38 C39 61.78(10) . . . . ?
Fe1 C37 C41 C40 -61.38(10) . . . . ?
Fe1 C38 C39 C40 60.57(9) . . . . ?
Fe1 C39 C40 C41 59.75(10) . . . . ?
Fe1 C40 C41 C37 60.74(10) . . . . ?
P1 O1 C1 C2 -173.18(9) . . . . ?
P1 O1 C1 C6 2.10(13) . . . . ?
P1 O2 C26 C21 9.38(13) . . . . ?
P1 O2 C26 C25 -173.13(10) . . . . ?
P1 N1 C6 C1 -1.81(12) . . . . ?
P1 N1 C6 C5 172.24(10) . . . . ?
P1 N1 C15 C16 -16.18(12) . . . . ?
P1 N1 C15 C20 158.83(10) . . . . ?
P1 N2 C16 C15 15.35(12) . . . . ?
P1 N2 C16 C17 -161.85(11) . . . . ?
P1 N2 C21 C22 172.00(13) . . . . ?
P1 N2 C21 C26 -9.46(13) . . . . ?
O1 P1 O2 C26 -165.63(8) . . . . ?
O1 P1 N1 C6 2.46(9) . . . . ?
O1 P1 N1 C15 173.45(9) . . . . ?
O1 P1 N2 C16 -91.45(12) . . . . ?
O1 P1 N2 C21 80.79(12) . . . . ?
O1 C1 C2 C3 175.95(11) . . . . ?
O1 C1 C2 C11 -1.56(18) . . . . ?
O1 C1 C6 N1 -0.14(13) . . . . ?
O1 C1 C6 C5 -174.87(10) . . . . ?
O2 P1 O1 C1 137.73(9) . . . . ?
O2 P1 N1 C6 -72.84(11) . . . . ?
O2 P1 N1 C15 98.14(9) . . . . ?
O2 P1 N2 C16 -159.99(9) . . . . ?
O2 P1 N2 C21 12.25(9) . . . . ?
N1 P1 O1 C1 -2.55(9) . . . . ?
N1 P1 O2 C26 -89.24(10) . . . . ?
N1 P1 N2 C16 -20.01(9) . . . . ?
N1 P1 N2 C21 152.23(9) . . . . ?
N1 C15 C16 N2 0.28(13) . . . . ?
N1 C15 C16 C17 177.79(11) . . . . ?
N1 C15 C20 C19 -176.20(11) . . . . ?
N2 P1 O1 C1 68.47(13) . . . . ?
N2 P1 O2 C26 -11.98(8) . . . . ?
N2 P1 N1 C6 -150.80(9) . . . . ?
N2 P1 N1 C15 20.18(9) . . . . ?
N2 C16 C17 C18 175.81(12) . . . . ?
N2 C21 C22 C23 178.31(14) . . . . ?
N2 C21 C26 O2 0.45(14) . . . . ?
N2 C21 C26 C25 -177.06(12) . . . . ?
C1 C2 C3 C4 -1.69(18) . . . . ?
C1 C2 C11 C12 -174.85(11) . . . . ?
C1 C2 C11 C13 65.15(15) . . . . ?
C1 C2 C11 C14 -54.45(15) . . . . ?
C2 C1 C6 N1 175.25(10) . . . . ?
C2 C1 C6 C5 0.53(18) . . . . ?
C2 C3 C4 C5 0.64(19) . . . . ?
C2 C3 C4 C7 -176.54(12) . . . . ?
C3 C2 C11 C12 7.83(17) . . . . ?
C3 C2 C11 C13 -112.17(13) . . . . ?
C3 C2 C11 C14 128.24(12) . . . . ?
C3 C4 C5 C6 1.07(18) . . . . ?
C3 C4 C7 C8 -21.16(18) . . . . ?
C3 C4 C7 C9 98.58(15) . . . . ?
C3 C4 C7 C10 -140.55(14) . . . . ?
C4 C5 C6 N1 -175.09(12) . . . . ?
C4 C5 C6 C1 -1.64(17) . . . . ?
C5 C4 C7 C8 161.67(12) . . . . ?
C5 C4 C7 C9 -78.59(15) . . . . ?
C5 C4 C7 C10 42.28(18) . . . . ?
C6 N1 C15 C16 153.42(11) . . . . ?
C6 N1 C15 C20 -31.57(19) . . . . ?
C6 C1 C2 C3 1.10(17) . . . . ?
C6 C1 C2 C11 -176.41(11) . . . . ?
C7 C4 C5 C6 178.31(11) . . . . ?
C11 C2 C3 C4 175.77(11) . . . . ?
C15 N1 C6 C1 -171.34(11) . . . . ?
C15 N1 C6 C5 2.7(2) . . . . ?
C15 C16 C17 C18 -1.16(18) . . . . ?
C16 N2 C21 C22 -17.3(2) . . . . ?
C16 N2 C21 C26 161.20(12) . . . . ?
C16 C15 C20 C19 -1.63(18) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C18 C19 C20 C15 -0.19(19) . . . . ?
C20 C15 C16 N2 -175.17(11) . . . . ?
C20 C15 C16 C17 2.33(17) . . . . ?
C21 N2 C16 C15 -155.29(12) . . . . ?
C21 N2 C16 C17 27.5(2) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C21 C22 C23 C31 164.8(3) . . . . ?
C21 C22 C23 C31A -177.8(2) . . . . ?
C22 C21 C26 O2 179.18(12) . . . . ?
C22 C21 C26 C25 1.7(2) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C31 C32 127.6(4) . . . . ?
C22 C23 C31 C33 12.0(6) . . . . ?
C22 C23 C31 C34 -113.2(5) . . . . ?
C22 C23 C31A C34A -82.3(4) . . . . ?
C22 C23 C31A C33A 34.6(4) . . . . ?
C22 C23 C31A C32A 159.4(3) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C23 C24 C25 C27 -179.96(15) . . . . ?
C24 C23 C31 C32 -66.8(5) . . . . ?
C24 C23 C31 C33 177.6(3) . . . . ?
C24 C23 C31 C34 52.4(6) . . . . ?
C24 C23 C31A C34A 101.0(3) . . . . ?
C24 C23 C31A C33A -142.1(3) . . . . ?
C24 C23 C31A C32A -17.3(5) . . . . ?
C24 C25 C26 O2 -179.17(13) . . . . ?
C24 C25 C26 C21 -1.9(2) . . . . ?
C24 C25 C27 C28 120.47(15) . . . . ?
C24 C25 C27 C29 0.7(2) . . . . ?
C24 C25 C27 C30 -119.88(17) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
C26 C25 C27 C28 -60.27(18) . . . . ?
C26 C25 C27 C29 179.94(15) . . . . ?
C26 C25 C27 C30 59.38(17) . . . . ?
C27 C25 C26 O2 1.5(2) . . . . ?
C27 C25 C26 C21 178.76(12) . . . . ?
C31 C23 C24 C25 -165.0(3) . . . . ?
C37 C38 C39 Fe1 -61.25(10) . . . . ?
C37 C38 C39 C40 -0.68(16) . . . . ?
C38 C37 C41 Fe1 60.18(10) . . . . ?
C38 C37 C41 C40 -1.20(17) . . . . ?
C38 C39 C40 Fe1 -59.82(9) . . . . ?
C38 C39 C40 C41 -0.07(15) . . . . ?
C39 C40 C41 Fe1 -59.96(9) . . . . ?
C39 C40 C41 C37 0.78(16) . . . . ?
C41 C37 C38 Fe1 -60.62(10) . . . . ?
C41 C37 C38 C39 1.17(17) . . . . ?
C31A C23 C24 C25 177.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_1307_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448028'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_audit_creation_method           
;FinalCif V151 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H80 K N4 O8 P'
_chemical_formula_moiety         'C18 H36 K N2 O6, C34 H44 N2 O2 P'
_chemical_formula_weight         959.27
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   13.68860(10)
_cell_length_b                   13.68860(10)
_cell_length_c                   49.9629(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8107.67(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9224
_cell_measurement_theta_min      3.729
_cell_measurement_theta_max      78.460
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.7826.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            216313
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_theta_min         3.728
_diffrn_reflns_theta_max         79.233
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       63
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11488
_reflns_number_gt                10426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'Some remaining features in the residual density map are apparent: Q3 clearly an effect of the free electron pair of the negatively charged phophorous. Q2 next to pottassium may indicate some disorder, which may be connected to the isolated Q1, which origin remains rather unclear.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+2.9608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11488
_refine_ls_number_parameters     675
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2025-05-27
_exptl_crystal_colour_primary    yellow
_diffrn_source_power             0.05
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C11A \\sim C11B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C27B \\sim C27A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
3. Rigid body (RIGU) restrains
 C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28A, C27A, C29A, C30A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C30B, C27B, C29B, C28B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27B)=1-FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C11B)=1-FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
5.b Me refined with riding coordinates:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C28A(H28A,H28B,H28C),
 C28B(H28D,H28E,H28F), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,
 H30B,H30C), C30B(H30D,H30E,H30F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C26(H26)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.55205(7) 0.57660(7) 0.53518(2) 0.03393(18) Uani 1 1 d . . . . .
O3 O 0.7544(2) 0.6273(3) 0.51028(6) 0.0420(7) Uani 1 1 d . . . . .
O4 O 0.7100(2) 0.5309(2) 0.56185(6) 0.0379(6) Uani 1 1 d . . . . .
O5 O 0.5840(3) 0.8029(2) 0.53015(7) 0.0457(7) Uani 1 1 d . . . . .
O6 O 0.5185(3) 0.6860(3) 0.57931(7) 0.0479(7) Uani 1 1 d . . . . .
O7 O 0.3875(2) 0.5013(2) 0.49401(6) 0.0391(6) Uani 1 1 d . . . . .
O8 O 0.3460(2) 0.3821(2) 0.54371(6) 0.0365(6) Uani 1 1 d . . . . .
N3 N 0.6123(3) 0.6972(3) 0.48137(8) 0.0417(8) Uani 1 1 d . . . . .
N4 N 0.4930(3) 0.4655(3) 0.59054(7) 0.0380(7) Uani 1 1 d . . . . .
C35 C 0.7075(4) 0.6891(4) 0.47045(10) 0.0479(10) Uani 1 1 d . . . . .
H35A H 0.740783 0.743347 0.455469 0.057 Uiso 1 1 calc R U . . .
H35B H 0.678397 0.612472 0.463009 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7995(4) 0.7120(4) 0.49029(10) 0.0475(11) Uani 1 1 d . . . . .
H36A H 0.863146 0.710977 0.481122 0.057 Uiso 1 1 calc R U . . .
H36B H 0.827991 0.787180 0.498528 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8393(3) 0.6247(4) 0.52619(10) 0.0427(9) Uani 1 1 d . . . . .
H37A H 0.877464 0.693438 0.537405 0.051 Uiso 1 1 calc R U . . .
H37B H 0.896419 0.622054 0.514557 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7842(4) 0.5220(4) 0.54358(9) 0.0413(9) Uani 1 1 d . . . . .
H38A H 0.741571 0.454033 0.532321 0.050 Uiso 1 1 calc R U . . .
H38B H 0.842500 0.514329 0.553522 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6487(4) 0.4305(4) 0.57703(9) 0.0385(9) Uani 1 1 d . . . . .
H39A H 0.700673 0.406779 0.584435 0.046 Uiso 1 1 calc R U . . .
H39B H 0.592755 0.369136 0.565520 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5897(4) 0.4542(4) 0.59944(9) 0.0414(9) Uani 1 1 d . . . . .
H40A H 0.562764 0.392295 0.612685 0.050 Uiso 1 1 calc R U . . .
H40B H 0.644769 0.524760 0.608550 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6418(4) 0.8150(4) 0.48557(10) 0.0455(10) Uani 1 1 d . . . . .
H41A H 0.641899 0.849120 0.468088 0.055 Uiso 1 1 calc R U . . .
H41B H 0.718985 0.857603 0.493055 0.055 Uiso 1 1 calc R U . . .
C42 C 0.5616(4) 0.8258(4) 0.50411(11) 0.0463(10) Uani 1 1 d . . . . .
H42A H 0.572736 0.902957 0.503178 0.056 Uiso 1 1 calc R U . . .
H42B H 0.482679 0.771471 0.499054 0.056 Uiso 1 1 calc R U . . .
C43 C 0.5198(5) 0.8219(5) 0.54993(12) 0.0586(13) Uani 1 1 d . . . . .
H43A H 0.438193 0.769796 0.547078 0.070 Uiso 1 1 calc R U . . .
H43B H 0.534450 0.900309 0.548694 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5542(5) 0.8020(4) 0.57660(12) 0.0588(13) Uani 1 1 d . . . . .
H44A H 0.637226 0.847363 0.578457 0.071 Uiso 1 1 calc R U . . .
H44B H 0.519704 0.825281 0.590823 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5461(4) 0.6598(4) 0.60465(10) 0.0474(10) Uani 1 1 d . . . . .
H45A H 0.534025 0.703156 0.618829 0.057 Uiso 1 1 calc R U . . .
H45B H 0.626479 0.680313 0.604942 0.057 Uiso 1 1 calc R U . . .
C46 C 0.4726(4) 0.5359(4) 0.60964(9) 0.0445(10) Uani 1 1 d . . . . .
H46A H 0.486137 0.518608 0.628046 0.053 Uiso 1 1 calc R U . . .
H46B H 0.392588 0.516041 0.608411 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5150(4) 0.6407(4) 0.46333(9) 0.0449(10) Uani 1 1 d . . . . .
H47A H 0.542295 0.651080 0.444626 0.054 Uiso 1 1 calc R U . . .
H47B H 0.468132 0.676800 0.465103 0.054 Uiso 1 1 calc R U . . .
C48 C 0.4430(4) 0.5167(4) 0.46893(9) 0.0448(10) Uani 1 1 d . . . . .
H48A H 0.386387 0.480261 0.454534 0.054 Uiso 1 1 calc R U . . .
H48B H 0.490668 0.481120 0.469424 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3058(4) 0.3864(4) 0.49808(9) 0.0440(10) Uani 1 1 d . . . . .
H49A H 0.340432 0.338806 0.495192 0.053 Uiso 1 1 calc R U . . .
H49B H 0.243499 0.363222 0.485054 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2608(3) 0.3702(4) 0.52568(10) 0.0422(9) Uani 1 1 d . . . . .
H50A H 0.238224 0.426973 0.529724 0.051 Uiso 1 1 calc R U . . .
H50B H 0.193525 0.294206 0.527506 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3039(4) 0.3555(4) 0.57031(9) 0.0405(9) Uani 1 1 d . . . . .
H51A H 0.234199 0.280806 0.570692 0.049 Uiso 1 1 calc R U . . .
H51B H 0.285407 0.412552 0.576918 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3922(4) 0.3540(4) 0.58785(9) 0.0405(9) Uani 1 1 d . . . . .
H52A H 0.359744 0.325984 0.605822 0.049 Uiso 1 1 calc R U . . .
H52B H 0.414049 0.300916 0.580231 0.049 Uiso 1 1 calc R U . . .
P1 P 0.56469(7) 0.31719(7) 0.48597(2) 0.02777(19) Uani 1 1 d . . . . .
O1 O 0.6555(2) 0.2663(2) 0.49562(5) 0.0313(5) Uani 1 1 d . . . . .
O2 O 0.4611(2) 0.1776(2) 0.49550(5) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.6755(3) 0.4010(3) 0.46133(7) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.4746(3) 0.2881(3) 0.45648(6) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.7650(3) 0.3354(3) 0.48829(7) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.7795(3) 0.4154(3) 0.46866(7) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.8864(3) 0.4924(3) 0.45964(8) 0.0341(8) Uani 1 1 d . . . . .
H3 H 0.896391 0.547790 0.446788 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9800(3) 0.4880(3) 0.46961(7) 0.0329(8) Uani 1 1 d . . . . .
C5 C 0.9632(3) 0.4053(3) 0.48810(7) 0.0307(7) Uani 1 1 d . . . . .
H5 H 1.026876 0.401715 0.494350 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8554(3) 0.3261(3) 0.49800(7) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.8382(3) 0.2341(3) 0.51827(8) 0.0321(8) Uani 1 1 d . . . . .
C8 C 0.9485(3) 0.2352(3) 0.52416(9) 0.0364(8) Uani 1 1 d . . . . .
H8A H 0.979771 0.225056 0.507429 0.055 Uiso 1 1 calc R U . . .
H8B H 0.933707 0.173719 0.536521 0.055 Uiso 1 1 calc R U . . .
H8C H 1.002633 0.307510 0.532286 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7542(4) 0.1173(3) 0.50707(10) 0.0451(10) Uani 1 1 d . . . . .
H9A H 0.782138 0.106097 0.489943 0.068 Uiso 1 1 calc R U . . .
H9B H 0.680824 0.112039 0.504352 0.068 Uiso 1 1 calc R U . . .
H9C H 0.745940 0.059010 0.519760 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7924(4) 0.2526(4) 0.54447(8) 0.0396(9) Uani 1 1 d . . . . .
H10A H 0.776295 0.190862 0.556872 0.059 Uiso 1 1 calc R U . . .
H10B H 0.722911 0.254377 0.540912 0.059 Uiso 1 1 calc R U . . .
H10C H 0.848589 0.324407 0.552438 0.059 Uiso 1 1 calc R U . . .
C11A C 1.0957(10) 0.5800(10) 0.4596(3) 0.0377(18) Uani 0.759(12) 1 d . U P A 1
C12A C 1.1055(6) 0.5656(7) 0.42927(13) 0.0516(18) Uani 0.759(12) 1 d . . P A 1
H12A H 1.093889 0.490126 0.425734 0.077 Uiso 0.759(12) 1 calc R U P A 1
H12B H 1.048190 0.575097 0.419754 0.077 Uiso 0.759(12) 1 calc R U P A 1
H12C H 1.180694 0.622531 0.423061 0.077 Uiso 0.759(12) 1 calc R U P A 1
C12B C 1.1410(19) 0.476(2) 0.4456(5) 0.062(6) Uani 0.241(12) 1 d . . P A 2
H12D H 1.144273 0.426006 0.459069 0.093 Uiso 0.241(12) 1 calc R U P A 2
H12E H 1.084433 0.431279 0.432025 0.093 Uiso 0.241(12) 1 calc R U P A 2
H12F H 1.215010 0.519986 0.437015 0.093 Uiso 0.241(12) 1 calc R U P A 2
C13A C 1.1141(5) 0.6974(5) 0.46437(16) 0.056(2) Uani 0.759(12) 1 d . . P A 1
H13A H 1.188758 0.753594 0.457717 0.084 Uiso 0.759(12) 1 calc R U P A 1
H13B H 1.056004 0.705778 0.454900 0.084 Uiso 0.759(12) 1 calc R U P A 1
H13C H 1.109413 0.708801 0.483592 0.084 Uiso 0.759(12) 1 calc R U P A 1
C13B C 1.105(2) 0.631(3) 0.4386(6) 0.068(7) Uani 0.241(12) 1 d . . P A 2
H13D H 1.053324 0.582784 0.424429 0.102 Uiso 0.241(12) 1 calc R U P A 2
H13E H 1.077844 0.679880 0.445686 0.102 Uiso 0.241(12) 1 calc R U P A 2
H13F H 1.180521 0.676760 0.431201 0.102 Uiso 0.241(12) 1 calc R U P A 2
C14A C 1.1924(5) 0.5725(9) 0.4737(2) 0.065(3) Uani 0.759(12) 1 d . . P A 1
H14A H 1.182511 0.497204 0.470872 0.097 Uiso 0.759(12) 1 calc R U P A 1
H14B H 1.264897 0.629379 0.466129 0.097 Uiso 0.759(12) 1 calc R U P A 1
H14C H 1.190934 0.586085 0.492868 0.097 Uiso 0.759(12) 1 calc R U P A 1
C14B C 1.1796(17) 0.616(2) 0.4833(4) 0.047(5) Uani 0.241(12) 1 d . . P A 2
H14D H 1.172716 0.557864 0.495952 0.071 Uiso 0.241(12) 1 calc R U P A 2
H14E H 1.258290 0.661288 0.477575 0.071 Uiso 0.241(12) 1 calc R U P A 2
H14F H 1.155613 0.664407 0.492060 0.071 Uiso 0.241(12) 1 calc R U P A 2
C15 C 0.6418(3) 0.4185(3) 0.43645(8) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.5226(3) 0.3545(3) 0.43390(7) 0.0279(7) Uani 1 1 d . . . . .
C17 C 0.4717(3) 0.3639(3) 0.41089(8) 0.0326(8) Uani 1 1 d . . . . .
H17 H 0.392017 0.321152 0.409049 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5372(3) 0.4361(4) 0.39043(8) 0.0368(8) Uani 1 1 d . . . . .
H18 H 0.501823 0.444235 0.374909 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6535(3) 0.4960(4) 0.39260(8) 0.0379(9) Uani 1 1 d . . . . .
H19 H 0.697778 0.542854 0.378264 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7063(3) 0.4880(3) 0.41575(8) 0.0370(8) Uani 1 1 d . . . . .
H20 H 0.786114 0.530185 0.417290 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3629(3) 0.2047(3) 0.46137(7) 0.0287(7) Uani 1 1 d . . . . .
C22 C 0.3592(3) 0.1444(3) 0.48447(7) 0.0274(7) Uani 1 1 d . . . . .
C23 C 0.2574(3) 0.0593(3) 0.49479(7) 0.0280(7) Uani 1 1 d . . . . .
C24 C 0.1595(3) 0.0373(3) 0.48077(8) 0.0339(8) Uani 1 1 d . . . . .
H24 H 0.088947 -0.020178 0.487408 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1598(3) 0.0944(4) 0.45777(8) 0.0350(8) Uani 1 1 d . . . . .
C26 C 0.2638(3) 0.1801(3) 0.44813(7) 0.0318(8) Uani 1 1 d . . . . .
H26 H 0.266651 0.221309 0.432571 0.038 Uiso 1 1 calc R U . . .
C27A C 0.0531(16) 0.0821(10) 0.4437(3) 0.0334(17) Uani 0.529(10) 1 d . U P B 1
C28A C 0.0494(7) 0.0347(9) 0.41590(17) 0.044(2) Uani 0.529(10) 1 d . . P B 1
H28A H 0.117786 0.086757 0.406028 0.066 Uiso 0.529(10) 1 calc R U P B 1
H28B H 0.044942 -0.038712 0.417518 0.066 Uiso 0.529(10) 1 calc R U P B 1
H28C H -0.017007 0.025722 0.406265 0.066 Uiso 0.529(10) 1 calc R U P B 1
C28B C -0.0083(8) -0.0785(8) 0.43501(19) 0.044(2) Uani 0.471(10) 1 d . . P B 2
H28D H 0.042727 -0.088919 0.423126 0.066 Uiso 0.471(10) 1 calc R U P B 2
H28E H -0.022290 -0.124194 0.451186 0.066 Uiso 0.471(10) 1 calc R U P B 2
H28F H -0.079885 -0.102272 0.425768 0.066 Uiso 0.471(10) 1 calc R U P B 2
C29A C 0.0536(7) 0.1939(7) 0.44098(18) 0.042(2) Uani 0.529(10) 1 d . . P B 1
H29A H 0.121543 0.248478 0.431338 0.063 Uiso 0.529(10) 1 calc R U P B 1
H29B H -0.013446 0.181312 0.431029 0.063 Uiso 0.529(10) 1 calc R U P B 1
H29C H 0.052956 0.223381 0.458811 0.063 Uiso 0.529(10) 1 calc R U P B 1
C29B C 0.0611(8) 0.1142(10) 0.4169(2) 0.044(2) Uani 0.471(10) 1 d . . P B 2
H29D H 0.113214 0.105685 0.405007 0.067 Uiso 0.471(10) 1 calc R U P B 2
H29E H -0.012355 0.084321 0.408088 0.067 Uiso 0.471(10) 1 calc R U P B 2
H29F H 0.091388 0.194289 0.420999 0.067 Uiso 0.471(10) 1 calc R U P B 2
C30A C -0.0534(8) 0.0006(11) 0.4587(2) 0.046(2) Uani 0.529(10) 1 d . . P B 1
H30A H -0.051858 0.030300 0.476656 0.069 Uiso 0.529(10) 1 calc R U P B 1
H30B H -0.119472 -0.008317 0.448964 0.069 Uiso 0.529(10) 1 calc R U P B 1
H30C H -0.057523 -0.072750 0.460217 0.069 Uiso 0.529(10) 1 calc R U P B 1
C30B C -0.0339(11) 0.0624(14) 0.4613(2) 0.049(3) Uani 0.471(10) 1 d . . P B 2
H30D H -0.043079 0.020877 0.477957 0.073 Uiso 0.471(10) 1 calc R U P B 2
H30E H -0.003462 0.142553 0.465361 0.073 Uiso 0.471(10) 1 calc R U P B 2
H30F H -0.107205 0.032585 0.452450 0.073 Uiso 0.471(10) 1 calc R U P B 2
C31 C 0.2559(3) 0.0001(3) 0.52099(7) 0.0310(7) Uani 1 1 d . . . . .
C32 C 0.1344(3) -0.0903(4) 0.52874(9) 0.0385(9) Uani 1 1 d . . . . .
H32A H 0.102250 -0.147678 0.514650 0.058 Uiso 1 1 calc R U . . .
H32B H 0.088073 -0.054638 0.530839 0.058 Uiso 1 1 calc R U . . .
H32C H 0.135741 -0.125893 0.545648 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3028(4) 0.0877(4) 0.54351(8) 0.0406(9) Uani 1 1 d . . . . .
H33A H 0.255561 0.122454 0.545460 0.061 Uiso 1 1 calc R U . . .
H33B H 0.380128 0.146013 0.539150 0.061 Uiso 1 1 calc R U . . .
H33C H 0.302624 0.050783 0.560324 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3265(3) -0.0578(3) 0.51816(9) 0.0406(9) Uani 1 1 d . . . . .
H34A H 0.326419 -0.093467 0.535178 0.061 Uiso 1 1 calc R U . . .
H34B H 0.404147 -0.001601 0.513385 0.061 Uiso 1 1 calc R U . . .
H34C H 0.294185 -0.115356 0.504114 0.061 Uiso 1 1 calc R U . . .
C11B C 1.107(4) 0.561(4) 0.4597(9) 0.038(2) Uani 0.241(12) 1 d . U P A 2
C27B C 0.0469(18) 0.0490(12) 0.4430(4) 0.0340(18) Uani 0.471(10) 1 d . U P B 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.789(3) . ?
K1 O4 2.863(3) . ?
K1 O5 2.915(3) . ?
K1 O6 2.829(3) . ?
K1 O7 2.836(3) . ?
K1 O8 2.778(3) . ?
K1 N3 3.045(4) . ?
K1 N4 3.064(4) . ?
O3 C36 1.416(5) . ?
O3 C37 1.423(5) . ?
O4 C38 1.415(5) . ?
O4 C39 1.419(5) . ?
O5 C42 1.407(6) . ?
O5 C43 1.430(6) . ?
O6 C44 1.414(6) . ?
O6 C45 1.418(6) . ?
O7 C48 1.426(5) . ?
O7 C49 1.417(5) . ?
O8 C50 1.417(5) . ?
O8 C51 1.422(5) . ?
N3 C35 1.467(6) . ?
N3 C41 1.468(6) . ?
N3 C47 1.469(6) . ?
N4 C40 1.475(5) . ?
N4 C46 1.478(6) . ?
N4 C52 1.465(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.496(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.499(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.483(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.498(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.503(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.481(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
P1 O1 1.769(3) . ?
P1 O2 1.783(3) . ?
P1 N1 1.842(3) . ?
P1 N2 1.833(3) . ?
O1 C1 1.363(4) . ?
O2 C22 1.350(4) . ?
N1 C2 1.384(5) . ?
N1 C15 1.388(5) . ?
N2 C16 1.391(5) . ?
N2 C21 1.398(5) . ?
C1 C2 1.408(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.389(6) . ?
C4 C11A 1.533(14) . ?
C4 C11B 1.59(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(5) . ?
C6 C7 1.539(5) . ?
C7 C8 1.530(5) . ?
C7 C9 1.535(5) . ?
C7 C10 1.526(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11A C12A 1.542(14) . ?
C11A C13A 1.516(12) . ?
C11A C14A 1.546(12) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C12B C11B 1.61(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C11B 1.44(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C11B 1.48(6) . ?
C15 C16 1.419(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(5) . ?
C21 C26 1.390(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.404(5) . ?
C23 C31 1.535(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 C26 1.403(5) . ?
C25 C27A 1.55(2) . ?
C25 C27B 1.54(2) . ?
C26 H26 0.9500 . ?
C27A C28A 1.523(18) . ?
C27A C29A 1.533(14) . ?
C27A C30A 1.518(19) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B C27B 1.568(17) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B C27B 1.53(2) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B C27B 1.52(2) . ?
C31 C32 1.546(5) . ?
C31 C33 1.532(6) . ?
C31 C34 1.532(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O3 K1 O4 59.83(9) . . ?
O3 K1 O5 95.43(9) . . ?
O3 K1 O6 128.32(10) . . ?
O3 K1 O7 106.03(9) . . ?
O3 K1 N3 60.33(9) . . ?
O3 K1 N4 120.59(9) . . ?
O4 K1 O5 122.97(9) . . ?
O4 K1 N3 119.99(9) . . ?
O4 K1 N4 60.78(9) . . ?
O5 K1 N3 59.44(10) . . ?
O5 K1 N4 117.88(10) . . ?
O6 K1 O4 95.37(9) . . ?
O6 K1 O5 58.82(10) . . ?
O6 K1 O7 116.60(10) . . ?
O6 K1 N3 118.20(10) . . ?
O6 K1 N4 59.14(9) . . ?
O7 K1 O4 143.85(9) . . ?
O7 K1 O5 89.62(9) . . ?
O7 K1 N3 60.49(9) . . ?
O7 K1 N4 120.67(10) . . ?
O8 K1 O3 135.48(9) . . ?
O8 K1 O4 103.59(9) . . ?
O8 K1 O5 124.94(9) . . ?
O8 K1 O6 91.84(10) . . ?
O8 K1 O7 61.43(8) . . ?
O8 K1 N3 121.68(10) . . ?
O8 K1 N4 59.77(9) . . ?
N3 K1 N4 177.30(10) . . ?
C36 O3 K1 119.4(2) . . ?
C36 O3 C37 112.7(3) . . ?
C37 O3 K1 117.8(2) . . ?
C38 O4 K1 111.8(2) . . ?
C38 O4 C39 111.4(3) . . ?
C39 O4 K1 108.3(2) . . ?
C42 O5 K1 112.5(2) . . ?
C42 O5 C43 112.1(4) . . ?
C43 O5 K1 110.7(3) . . ?
C44 O6 K1 117.6(3) . . ?
C44 O6 C45 112.6(4) . . ?
C45 O6 K1 115.3(2) . . ?
C48 O7 K1 108.4(2) . . ?
C49 O7 K1 110.0(2) . . ?
C49 O7 C48 110.9(3) . . ?
C50 O8 K1 113.3(2) . . ?
C50 O8 C51 111.1(3) . . ?
C51 O8 K1 118.4(2) . . ?
C35 N3 K1 107.3(2) . . ?
C35 N3 C41 111.7(4) . . ?
C35 N3 C47 109.7(4) . . ?
C41 N3 K1 108.7(3) . . ?
C41 N3 C47 110.2(3) . . ?
C47 N3 K1 109.1(2) . . ?
C40 N4 K1 107.2(2) . . ?
C40 N4 C46 110.2(3) . . ?
C46 N4 K1 110.4(3) . . ?
C52 N4 K1 108.1(2) . . ?
C52 N4 C40 110.2(3) . . ?
C52 N4 C46 110.6(3) . . ?
N3 C35 H35A 108.5 . . ?
N3 C35 H35B 108.5 . . ?
N3 C35 C36 114.9(4) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
O3 C36 C35 108.4(4) . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O3 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
O3 C37 C38 108.3(3) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O4 C38 C37 109.9(4) . . ?
O4 C38 H38A 109.7 . . ?
O4 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O4 C39 H39A 110.1 . . ?
O4 C39 H39B 110.1 . . ?
O4 C39 C40 108.1(3) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
N4 C40 C39 113.8(4) . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N3 C41 H41A 109.1 . . ?
N3 C41 H41B 109.1 . . ?
N3 C41 C42 112.6(3) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
O5 C42 C41 107.3(4) . . ?
O5 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O5 C43 H43A 110.1 . . ?
O5 C43 H43B 110.1 . . ?
O5 C43 C44 107.9(4) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
O6 C44 C43 109.2(4) . . ?
O6 C44 H44A 109.8 . . ?
O6 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O6 C45 H45A 109.9 . . ?
O6 C45 H45B 109.9 . . ?
O6 C45 C46 108.8(4) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N4 C46 C45 113.1(4) . . ?
N4 C46 H46A 109.0 . . ?
N4 C46 H46B 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N3 C47 H47A 109.0 . . ?
N3 C47 H47B 109.0 . . ?
N3 C47 C48 113.0(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
O7 C48 C47 109.3(4) . . ?
O7 C48 H48A 109.8 . . ?
O7 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
O7 C49 H49A 109.7 . . ?
O7 C49 H49B 109.7 . . ?
O7 C49 C50 109.8(4) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
O8 C50 C49 108.5(3) . . ?
O8 C50 H50A 110.0 . . ?
O8 C50 H50B 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
O8 C51 H51A 109.9 . . ?
O8 C51 H51B 109.9 . . ?
O8 C51 C52 108.8(3) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
N4 C52 C51 112.6(4) . . ?
N4 C52 H52A 109.1 . . ?
N4 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O1 P1 O2 81.00(12) . . ?
O1 P1 N1 84.57(13) . . ?
O1 P1 N2 131.48(14) . . ?
O2 P1 N1 144.27(15) . . ?
O2 P1 N2 83.89(13) . . ?
N2 P1 N1 81.57(14) . . ?
C1 O1 P1 113.5(2) . . ?
C22 O2 P1 112.7(2) . . ?
C2 N1 P1 112.3(2) . . ?
C2 N1 C15 128.3(3) . . ?
C15 N1 P1 117.7(2) . . ?
C16 N2 P1 117.6(2) . . ?
C16 N2 C21 129.9(3) . . ?
C21 N2 P1 112.3(2) . . ?
O1 C1 C2 113.9(3) . . ?
O1 C1 C6 124.1(3) . . ?
C6 C1 C2 121.8(3) . . ?
N1 C2 C1 109.8(3) . . ?
C3 C2 N1 130.0(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C11A 116.1(5) . . ?
C3 C4 C11B 126.8(15) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C11A 124.7(5) . . ?
C5 C4 C11B 113.6(14) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 116.2(3) . . ?
C1 C6 C7 121.7(3) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 111.8(3) . . ?
C8 C7 C9 107.6(3) . . ?
C9 C7 C6 109.9(3) . . ?
C10 C7 C6 109.6(3) . . ?
C10 C7 C8 108.6(3) . . ?
C10 C7 C9 109.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11A C12A 109.6(9) . . ?
C4 C11A C14A 111.4(7) . . ?
C12A C11A C14A 107.8(8) . . ?
C13A C11A C4 112.0(6) . . ?
C13A C11A C12A 108.1(8) . . ?
C13A C11A C14A 107.8(9) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
N1 C15 C16 110.7(3) . . ?
C20 C15 N1 129.4(3) . . ?
C20 C15 C16 119.9(3) . . ?
N2 C16 C15 110.6(3) . . ?
C17 C16 N2 129.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C22 109.0(3) . . ?
C26 C21 N2 130.6(3) . . ?
C26 C21 C22 120.3(3) . . ?
O2 C22 C21 114.2(3) . . ?
O2 C22 C23 124.4(3) . . ?
C23 C22 C21 121.4(3) . . ?
C22 C23 C24 116.3(3) . . ?
C22 C23 C31 120.0(3) . . ?
C24 C23 C31 123.6(3) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 C23 124.0(3) . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 C27A 125.2(6) . . ?
C24 C25 C27B 116.9(7) . . ?
C26 C25 C27A 116.2(6) . . ?
C26 C25 C27B 124.6(7) . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28A C27A C25 106.8(10) . . ?
C28A C27A C29A 109.0(11) . . ?
C29A C27A C25 113.5(10) . . ?
C30A C27A C25 111.2(11) . . ?
C30A C27A C28A 108.8(12) . . ?
C30A C27A C29A 107.5(12) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
C23 C31 C32 111.2(3) . . ?
C33 C31 C23 108.8(3) . . ?
C33 C31 C32 107.7(3) . . ?
C34 C31 C23 110.4(3) . . ?
C34 C31 C32 108.3(3) . . ?
C34 C31 C33 110.3(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C11B C12B 108(3) . . ?
C13B C11B C4 105(3) . . ?
C13B C11B C12B 106(3) . . ?
C13B C11B C14B 119(4) . . ?
C14B C11B C4 108(3) . . ?
C14B C11B C12B 111(3) . . ?
C25 C27B C28B 113.5(12) . . ?
C29B C27B C25 111.4(12) . . ?
C29B C27B C28B 106.5(13) . . ?
C30B C27B C25 107.8(13) . . ?
C30B C27B C28B 108.3(14) . . ?
C30B C27B C29B 109.3(13) . . ?

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
K1 O3 C36 C35 -49.5(5) . . . . ?
K1 O3 C37 C38 43.4(4) . . . . ?
K1 O4 C38 C37 53.4(4) . . . . ?
K1 O4 C39 C40 -67.6(3) . . . . ?
K1 O5 C42 C41 -60.3(4) . . . . ?
K1 O5 C43 C44 56.7(5) . . . . ?
K1 O6 C44 C43 43.8(5) . . . . ?
K1 O6 C45 C46 -61.2(4) . . . . ?
K1 O7 C48 C47 -68.2(4) . . . . ?
K1 O7 C49 C50 52.2(4) . . . . ?
K1 O8 C50 C49 50.0(4) . . . . ?
K1 O8 C51 C52 -54.0(4) . . . . ?
K1 N3 C35 C36 -44.1(4) . . . . ?
K1 N3 C41 C42 -44.1(4) . . . . ?
K1 N3 C47 C48 -30.2(4) . . . . ?
K1 N4 C40 C39 -34.5(4) . . . . ?
K1 N4 C46 C45 -34.7(4) . . . . ?
K1 N4 C52 C51 -43.2(4) . . . . ?
O3 C37 C38 O4 -65.0(5) . . . . ?
O4 C39 C40 N4 72.6(5) . . . . ?
O5 C43 C44 O6 -67.8(5) . . . . ?
O6 C45 C46 N4 64.5(5) . . . . ?
O7 C49 C50 O8 -70.9(4) . . . . ?
O8 C51 C52 N4 66.0(4) . . . . ?
N3 C35 C36 O3 64.2(5) . . . . ?
N3 C41 C42 O5 73.1(5) . . . . ?
N3 C47 C48 O7 68.8(5) . . . . ?
C35 N3 C41 C42 -162.3(4) . . . . ?
C35 N3 C47 C48 87.2(4) . . . . ?
C36 O3 C37 C38 -171.3(4) . . . . ?
C37 O3 C36 C35 165.8(4) . . . . ?
C38 O4 C39 C40 169.0(3) . . . . ?
C39 O4 C38 C37 174.7(3) . . . . ?
C40 N4 C46 C45 83.6(5) . . . . ?
C40 N4 C52 C51 -160.1(4) . . . . ?
C41 N3 C35 C36 74.9(5) . . . . ?
C41 N3 C47 C48 -149.5(4) . . . . ?
C42 O5 C43 C44 -176.8(4) . . . . ?
C43 O5 C42 C41 174.1(4) . . . . ?
C44 O6 C45 C46 160.2(4) . . . . ?
C45 O6 C44 C43 -178.6(4) . . . . ?
C46 N4 C40 C39 -154.7(4) . . . . ?
C46 N4 C52 C51 77.8(4) . . . . ?
C47 N3 C35 C36 -162.6(4) . . . . ?
C47 N3 C41 C42 75.5(5) . . . . ?
C48 O7 C49 C50 172.2(3) . . . . ?
C49 O7 C48 C47 170.9(4) . . . . ?
C50 O8 C51 C52 172.3(3) . . . . ?
C51 O8 C50 C49 -173.7(3) . . . . ?
C52 N4 C40 C39 83.0(4) . . . . ?
C52 N4 C46 C45 -154.3(4) . . . . ?
P1 O1 C1 C2 -16.4(4) . . . . ?
P1 O1 C1 C6 166.7(3) . . . . ?
P1 O2 C22 C21 21.5(4) . . . . ?
P1 O2 C22 C23 -157.5(3) . . . . ?
P1 N1 C2 C1 17.6(4) . . . . ?
P1 N1 C2 C3 -162.7(4) . . . . ?
P1 N1 C15 C16 -6.9(4) . . . . ?
P1 N1 C15 C20 171.5(4) . . . . ?
P1 N2 C16 C15 12.4(4) . . . . ?
P1 N2 C16 C17 -168.3(3) . . . . ?
P1 N2 C21 C22 -17.6(4) . . . . ?
P1 N2 C21 C26 159.2(4) . . . . ?
O1 P1 O2 C22 -158.9(3) . . . . ?
O1 P1 N1 C2 -21.9(3) . . . . ?
O1 P1 N1 C15 144.3(3) . . . . ?
O1 P1 N2 C16 -88.0(3) . . . . ?
O1 P1 N2 C21 96.3(3) . . . . ?
O1 C1 C2 N1 -1.3(5) . . . . ?
O1 C1 C2 C3 178.9(3) . . . . ?
O1 C1 C6 C5 179.9(3) . . . . ?
O1 C1 C6 C7 0.2(6) . . . . ?
O2 P1 O1 C1 168.3(3) . . . . ?
O2 P1 N1 C2 -88.3(3) . . . . ?
O2 P1 N1 C15 78.0(4) . . . . ?
O2 P1 N2 C16 -160.3(3) . . . . ?
O2 P1 N2 C21 24.0(2) . . . . ?
O2 C22 C23 C24 179.2(3) . . . . ?
O2 C22 C23 C31 2.6(5) . . . . ?
N1 P1 O1 C1 21.1(3) . . . . ?
N1 P1 O2 C22 -91.5(3) . . . . ?
N1 P1 N2 C16 -13.0(3) . . . . ?
N1 P1 N2 C21 171.3(3) . . . . ?
N1 C2 C3 C4 -177.9(4) . . . . ?
N1 C15 C16 N2 -3.3(4) . . . . ?
N1 C15 C16 C17 177.3(3) . . . . ?
N1 C15 C20 C19 -177.4(4) . . . . ?
N2 P1 O1 C1 94.8(3) . . . . ?
N2 P1 O2 C22 -25.2(2) . . . . ?
N2 P1 N1 C2 -155.3(3) . . . . ?
N2 P1 N1 C15 10.9(3) . . . . ?
N2 C16 C17 C18 -179.5(4) . . . . ?
N2 C21 C22 O2 -2.1(4) . . . . ?
N2 C21 C22 C23 176.9(3) . . . . ?
N2 C21 C26 C25 -176.8(4) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C1 C6 C7 C8 175.4(3) . . . . ?
C1 C6 C7 C9 56.0(5) . . . . ?
C1 C6 C7 C10 -64.1(4) . . . . ?
C2 N1 C15 C16 156.8(4) . . . . ?
C2 N1 C15 C20 -24.8(7) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
C2 C1 C6 C7 -176.5(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C4 C11A -177.1(6) . . . . ?
C2 C3 C4 C11B 174(2) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C3 C4 C11A C12A -65.5(7) . . . . ?
C3 C4 C11A C13A 54.6(10) . . . . ?
C3 C4 C11A C14A 175.3(7) . . . . ?
C3 C4 C11B C12B -112(2) . . . . ?
C3 C4 C11B C13B 0(4) . . . . ?
C3 C4 C11B C14B 128(2) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C5 C4 C11A C12A 116.6(7) . . . . ?
C5 C4 C11A C13A -123.3(7) . . . . ?
C5 C4 C11A C14A -2.6(11) . . . . ?
C5 C4 C11B C12B 61(3) . . . . ?
C5 C4 C11B C13B 173(2) . . . . ?
C5 C4 C11B C14B -59(3) . . . . ?
C5 C6 C7 C8 -4.3(5) . . . . ?
C5 C6 C7 C9 -123.7(4) . . . . ?
C5 C6 C7 C10 116.2(4) . . . . ?
C6 C1 C2 N1 175.7(3) . . . . ?
C6 C1 C2 C3 -4.1(6) . . . . ?
C11A C4 C5 C6 176.1(6) . . . . ?
C15 N1 C2 C1 -146.9(4) . . . . ?
C15 N1 C2 C3 32.9(7) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 N2 C21 C22 167.4(3) . . . . ?
C16 N2 C21 C26 -15.8(7) . . . . ?
C16 C15 C20 C19 0.8(6) . . . . ?
C16 C17 C18 C19 2.0(6) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C20 C15 C16 N2 178.2(4) . . . . ?
C20 C15 C16 C17 -1.2(6) . . . . ?
C21 N2 C16 C15 -172.8(3) . . . . ?
C21 N2 C16 C17 6.5(7) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C21 C22 C23 C31 -176.3(3) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C31 C32 179.6(3) . . . . ?
C22 C23 C31 C33 61.1(4) . . . . ?
C22 C23 C31 C34 -60.2(4) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C23 C24 C25 C27A -172.4(7) . . . . ?
C23 C24 C25 C27B 172.2(7) . . . . ?
C24 C23 C31 C32 3.2(5) . . . . ?
C24 C23 C31 C33 -115.3(4) . . . . ?
C24 C23 C31 C34 123.5(4) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C24 C25 C27A C28A -117.3(9) . . . . ?
C24 C25 C27A C29A 122.6(9) . . . . ?
C24 C25 C27A C30A 1.2(14) . . . . ?
C24 C25 C27B C28B -55.6(14) . . . . ?
C24 C25 C27B C29B -175.7(8) . . . . ?
C24 C25 C27B C30B 64.4(12) . . . . ?
C26 C21 C22 O2 -179.2(3) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C26 C25 C27A C28A 70.9(9) . . . . ?
C26 C25 C27A C29A -49.2(12) . . . . ?
C26 C25 C27A C30A -170.6(9) . . . . ?
C26 C25 C27B C28B 116.8(10) . . . . ?
C26 C25 C27B C29B -3.3(14) . . . . ?
C26 C25 C27B C30B -123.2(11) . . . . ?
C27A C25 C26 C21 173.2(6) . . . . ?
C31 C23 C24 C25 176.7(4) . . . . ?
C11B C4 C5 C6 -175.3(19) . . . . ?
C27B C25 C26 C21 -171.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ag_2215_cg_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2448035'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V132 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_exptl_crystal_preparation       ?
_audit_creation_date             2024-01-29
_diffrn_source_power             0.045
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5755(9)
 0.4245(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C41A-C40A \\sim C37A-C41A \\sim C37A-C38A \\sim C39A-C38A \\sim C39A-C40A
 with sigma of 0.02
 C2-C11 \\sim C2-C11A
 with sigma of 0.02
 C13-C11 \\sim C13A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C2-C13 \\sim C2-C13A
 with sigma of 0.04
 C2-C12 \\sim C2-C12A
 with sigma of 0.04
 C2-C14 \\sim C2-C14A
 with sigma of 0.04
 C13-C12 \\sim C13A-C12A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C18 \\sim C17 \\sim C19: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.005 within 2A
5. Rigid body (RIGU) restrains
 C5, Bi1, Fe1, O1, N1, N2, O2, C35, C37A, C38A, C39A, C40A, C41A, C36B, C37B,
 C38B, C39B, C40B, C41B, C36A, C1, C6, C15, C20, C21, C26, O3, O1B, O4A, C2,
 C16, C19, C22, C25, C3, C11, C11A, C4, C17, C18, C23, C27, C24, C13, C12, C14,
 C13A, C12A, C14A, C7, C31, C28, C30, C29, C10, C9, C8, C32, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41B, C40B, C37B, C38B, C39B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41A, C40A, C39A, C38A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C12, C11, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C14A, C13A, C11A, C12A, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C11A)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Fixed Sof: C37A(0.5) H37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5)
 C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5) O1B(0.5) C36B(0.5) C37B(0.5) H37B(0.5)
 C38B(0.5) H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C41B(0.5)
 H41B(0.5) O4A(0.5) C36A(0.5)
7.a Ternary CH refined with riding coordinates:
 C38A(H38A), C38B(H38B), C39B(H39B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C24(H24), C22(H22), C18(H18), C16(H16), C17(H17), C19(H19),
 C37A(H37A), C39A(H39A), C40A(H40A), C41A(H41A), C37B(H37B), C40B(H40B),
 C41B(H41B)
7.c Fitted pentagon refined as free rotating group:
 C37A(C38A,C39A,C40A,C41A), C37B(C38B,C39B,C40B,C41B)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C),
 C14(H14A,H14B,H14C), C13A(H13D,H13E,H13F), C12A(H12D,H12E,H12F), C14A(H14D,
 H14E,H14F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C41 H49 Bi Fe N2 O4'
_chemical_formula_moiety         'C41 H49 Bi Fe N2 O4'
_chemical_formula_weight         898.65
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.6242(7)
_cell_length_b                   16.1575(10)
_cell_length_c                   18.7294(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3820.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    4422
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      22.931
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: from a mixture of dichloromethane and acetonitrle.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.667
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.372
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.023650
_exptl_absorpt_correction_T_max  0.050160
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0990 before and 0.0529 after correction.
 
For component 2:
 wR2(int) was 0.1372 before and 0.0555 after correction.
 The Ratio of minimum to maximum transmission is 0.47.

Final HKLF 4 output contains 209029 reflections, Rint = 0.0605
 (151661 with I > 3sig(I), Rint = 0.0564)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.431
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.9
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            16183
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         23.644
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16183
_reflns_number_gt                15051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 _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.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'Material is very brittle and opaque, which makes the preparation problematic. Multiple attempts always yielded the main twinning, with additional minor twinning also often present as a result of smaller crystalline attachments. This datasets also shws signs of minor twinning, but twin integration with fixed box size gave reasonably good data. The artifacts present in the residual density map are the reults of this neglected twinning (and absorption effects around the Bi).,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+12.5622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16183
_refine_ls_number_parameters     540
_refine_ls_number_restraints     621
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.051(6)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5755(9)
2 0.4245(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.2306 7.2877 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2928 0.5488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.25120(3) 0.50911(2) 0.43055(2) 0.02265(6) Uani 1 1 d . . . . .
Fe1 Fe 0.35154(11) 0.64964(8) 0.42190(10) 0.0385(3) Uani 1 1 d . . . . .
O3 O 0.1919(7) 0.7259(5) 0.5115(5) 0.0433(18) Uani 1 1 d . . . . .
C4 C 0.4896(8) 0.2680(6) 0.5685(6) 0.0321(18) Uani 1 1 d . . . . .
C3 C 0.5347(10) 0.2606(8) 0.4995(7) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.584283 0.217188 0.492163 0.053 Uiso 1 1 calc R U . . .
C1 C 0.4404(9) 0.3790(7) 0.4544(6) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.4122(7) 0.4296(6) 0.4047(5) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.5126(10) 0.3106(8) 0.4426(6) 0.048(3) Uani 1 1 d D . . . .
C35 C 0.2525(12) 0.6937(5) 0.4773(5) 0.0351(16) Uani 1 1 d . . . . .
C20 C 0.1972(7) 0.5298(6) 0.5951(5) 0.0257(16) Uani 1 1 d . . . . .
N1 N 0.3310(6) 0.4560(5) 0.5333(4) 0.0265(14) Uani 1 1 d . . . . .
C5 C 0.4230(7) 0.3334(6) 0.5796(5) 0.0290(17) Uani 1 1 d . . . . .
H5 H 0.390616 0.339761 0.625002 0.035 Uiso 1 1 calc R U . . .
N2 N 0.1490(6) 0.5366(4) 0.5308(4) 0.0232(13) Uani 1 1 d . . . . .
C24 C -0.1666(7) 0.5732(7) 0.4832(5) 0.034(2) Uani 1 1 d . . . . .
H24 H -0.239151 0.582355 0.472270 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0155(8) 0.5796(7) 0.4490(5) 0.0259(18) Uani 1 1 d . . . . .
C8 C 0.6336(10) 0.2109(7) 0.6431(7) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.675561 0.206299 0.599245 0.063 Uiso 1 1 calc R U . . .
H8B H 0.654050 0.166725 0.676219 0.063 Uiso 1 1 calc R U . . .
H8C H 0.646552 0.264793 0.665367 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4009(7) 0.3915(6) 0.5258(5) 0.0263(16) Uani 1 1 d . . . . .
O2 O 0.0932(5) 0.5907(4) 0.4038(4) 0.0267(13) Uani 1 1 d . . . . .
C28 C -0.2446(11) 0.6347(8) 0.3496(6) 0.049(3) Uani 1 1 d . . . . .
H28A H -0.275992 0.672073 0.384994 0.074 Uiso 1 1 calc R U . . .
H28B H -0.273827 0.578995 0.355820 0.074 Uiso 1 1 calc R U . . .
H28C H -0.261098 0.654765 0.301465 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0809(10) 0.7200(7) 0.3582(6) 0.042(2) Uani 1 1 d . . . . .
H29A H -0.099306 0.745939 0.312573 0.064 Uiso 1 1 calc R U . . .
H29B H -0.003677 0.718870 0.363572 0.064 Uiso 1 1 calc R U . . .
H29C H -0.112160 0.751824 0.397426 0.064 Uiso 1 1 calc R U . . .
C13 C 0.458(3) 0.2652(19) 0.3169(12) 0.063(7) Uani 0.66(5) 1 d D . P A 1
H13A H 0.424171 0.213954 0.333289 0.094 Uiso 0.66(5) 1 calc R U P A 1
H13B H 0.484245 0.257500 0.268097 0.094 Uiso 0.66(5) 1 calc R U P A 1
H13C H 0.406091 0.310289 0.317614 0.094 Uiso 0.66(5) 1 calc R U P A 1
C11 C 0.549(2) 0.2863(18) 0.3657(9) 0.052(5) Uani 0.66(5) 1 d D . P A 1
C22 C -0.0375(7) 0.5300(6) 0.5691(6) 0.0322(17) Uani 1 1 d . . . . .
H22 H -0.019031 0.509123 0.614872 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2182(9) 0.5616(7) 0.7205(6) 0.0420(17) Uani 1 1 d . U . . .
H18 H 0.191388 0.585651 0.763141 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3563(8) 0.4857(6) 0.6604(5) 0.0334(19) Uani 1 1 d . . . . .
H16 H 0.423152 0.458829 0.661603 0.040 Uiso 1 1 calc R U . . .
C12 C 0.625(3) 0.211(2) 0.3675(15) 0.067(8) Uani 0.66(5) 1 d D . P A 1
H12A H 0.681007 0.220521 0.402372 0.100 Uiso 0.66(5) 1 calc R U P A 1
H12B H 0.655736 0.202653 0.320073 0.100 Uiso 0.66(5) 1 calc R U P A 1
H12C H 0.584447 0.161295 0.381056 0.100 Uiso 0.66(5) 1 calc R U P A 1
C23 C -0.1425(9) 0.5397(8) 0.5511(6) 0.041(2) Uani 1 1 d . . . . .
C25 C -0.0936(6) 0.5933(5) 0.4320(5) 0.0269(15) Uani 1 1 d . . . . .
C17 C 0.3174(10) 0.5221(7) 0.7212(6) 0.0439(19) Uani 1 1 d . U . . .
H17 H 0.357829 0.520582 0.763977 0.053 Uiso 1 1 calc R U . . .
C31 C -0.2308(9) 0.5126(13) 0.6012(9) 0.072(4) Uani 1 1 d . . . . .
C7 C 0.5159(9) 0.2027(6) 0.6250(6) 0.0337(19) Uani 1 1 d . . . . .
C27 C -0.1235(8) 0.6322(7) 0.3598(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.4924(10) 0.1167(7) 0.5946(6) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.532855 0.108628 0.550512 0.063 Uiso 1 1 calc R U . . .
H10B H 0.416547 0.111898 0.584380 0.063 Uiso 1 1 calc R U . . .
H10C H 0.512866 0.074439 0.629565 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1606(10) 0.5657(7) 0.6597(6) 0.0418(19) Uani 1 1 d . U . . .
H19 H 0.094059 0.593180 0.660243 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0434(7) 0.5513(5) 0.5195(4) 0.0228(15) Uani 1 1 d . . . . .
C9 C 0.4485(11) 0.2142(7) 0.6918(6) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.463098 0.169244 0.725491 0.062 Uiso 1 1 calc R U . . .
H9B H 0.373317 0.213325 0.678665 0.062 Uiso 1 1 calc R U . . .
H9C H 0.465644 0.267381 0.714069 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0779(8) 0.5806(7) 0.2971(6) 0.037(2) Uani 1 1 d . . . . .
H30A H -0.105439 0.523963 0.299567 0.056 Uiso 1 1 calc R U . . .
H30B H -0.000411 0.579419 0.300339 0.056 Uiso 1 1 calc R U . . .
H30C H -0.098954 0.605811 0.251649 0.056 Uiso 1 1 calc R U . . .
C32 C -0.1869(14) 0.4731(19) 0.6698(9) 0.110(9) Uani 1 1 d . . . . .
H32A H -0.147055 0.422977 0.657567 0.166 Uiso 1 1 calc R U . . .
H32B H -0.245693 0.458606 0.701565 0.166 Uiso 1 1 calc R U . . .
H32C H -0.139919 0.512463 0.693873 0.166 Uiso 1 1 calc R U . . .
C34 C -0.2985(17) 0.5897(16) 0.6219(12) 0.112(8) Uani 1 1 d . . . . .
H34A H -0.252085 0.632925 0.641078 0.167 Uiso 1 1 calc R U . . .
H34B H -0.350745 0.573945 0.658100 0.167 Uiso 1 1 calc R U . . .
H34C H -0.335103 0.610631 0.579436 0.167 Uiso 1 1 calc R U . . .
C33 C -0.3034(10) 0.4448(13) 0.5647(11) 0.081(5) Uani 1 1 d . . . . .
H33A H -0.339693 0.469181 0.523479 0.122 Uiso 1 1 calc R U . . .
H33B H -0.356064 0.425052 0.599174 0.122 Uiso 1 1 calc R U . . .
H33C H -0.259505 0.398327 0.548841 0.122 Uiso 1 1 calc R U . . .
C15 C 0.2973(7) 0.4877(6) 0.5952(5) 0.0276(16) Uani 1 1 d . . . . .
C14 C 0.612(2) 0.3617(18) 0.3370(16) 0.069(8) Uani 0.66(5) 1 d D . P A 1
H14A H 0.563256 0.408142 0.329360 0.104 Uiso 0.66(5) 1 calc R U P A 1
H14B H 0.645856 0.347044 0.291638 0.104 Uiso 0.66(5) 1 calc R U P A 1
H14C H 0.666269 0.377754 0.371698 0.104 Uiso 0.66(5) 1 calc R U P A 1
C37A C 0.4694(15) 0.7287(9) 0.4497(12) 0.054(6) Uani 0.5 1 d DG . P B 1
H37A H 0.459646 0.781412 0.471208 0.065 Uiso 0.5 1 calc R U P B 1
C38A C 0.4780(14) 0.6520(12) 0.4862(9) 0.048(5) Uani 0.5 1 d DG . P B 1
H38A H 0.477233 0.644170 0.539163 0.057 Uiso 0.5 1 calc R U P B 1
C39A C 0.4917(13) 0.5887(9) 0.4344(12) 0.044(5) Uani 0.5 1 d DG . P B 1
H39A H 0.499629 0.531290 0.443951 0.053 Uiso 0.5 1 calc R U P B 1
C40A C 0.4916(15) 0.6263(15) 0.3659(10) 0.057(6) Uani 0.5 1 d DG . P B 1
H40A H 0.499419 0.598471 0.321533 0.069 Uiso 0.5 1 calc R U P B 1
C41A C 0.4778(15) 0.7128(13) 0.3753(10) 0.057(8) Uani 0.5 1 d DG . P B 1
H41A H 0.474708 0.753055 0.338378 0.069 Uiso 0.5 1 calc R U P B 1
O1B O 0.4946(17) 0.5965(12) 0.5450(13) 0.069(7) Uani 0.5 1 d . . P B 2
C36B C 0.439(2) 0.6165(15) 0.4998(17) 0.052(6) Uani 0.5 1 d . . P B 2
C37B C 0.3872(14) 0.7593(8) 0.3747(11) 0.048(5) Uani 0.5 1 d G . P B 2
H37B H 0.379277 0.813670 0.393180 0.058 Uiso 0.5 1 calc R U P B 2
C38B C 0.3083(10) 0.7131(10) 0.3382(10) 0.042(4) Uani 0.5 1 d G . P B 2
H38B H 0.234756 0.732269 0.327172 0.050 Uiso 0.5 1 calc R U P B 2
C39B C 0.3524(14) 0.6352(10) 0.3195(9) 0.042(4) Uani 0.5 1 d G . P B 2
H39B H 0.315679 0.590164 0.292531 0.051 Uiso 0.5 1 calc R U P B 2
C40B C 0.4586(13) 0.6332(10) 0.3445(12) 0.051(6) Uani 0.5 1 d G . P B 2
H40B H 0.506721 0.588440 0.339364 0.061 Uiso 0.5 1 calc R U P B 2
C41B C 0.4801(11) 0.7099(12) 0.3786(12) 0.048(7) Uani 0.5 1 d G . P B 2
H41B H 0.545179 0.725455 0.400207 0.058 Uiso 0.5 1 calc R U P B 2
O4A O 0.2215(13) 0.6830(10) 0.2866(9) 0.045(4) Uani 0.5 1 d . . P B 1
C36A C 0.2687(17) 0.6658(12) 0.3369(11) 0.034(4) Uani 0.5 1 d . . P B 1
C13A C 0.498(3) 0.309(4) 0.3124(17) 0.052(10) Uani 0.34(5) 1 d D . P A 2
H13D H 0.465155 0.253959 0.314502 0.077 Uiso 0.34(5) 1 calc R U P A 2
H13E H 0.533518 0.315955 0.266366 0.077 Uiso 0.34(5) 1 calc R U P A 2
H13F H 0.442932 0.351399 0.317725 0.077 Uiso 0.34(5) 1 calc R U P A 2
C11A C 0.578(3) 0.317(3) 0.3724(15) 0.043(7) Uani 0.34(5) 1 d D . P A 2
C12A C 0.653(3) 0.242(3) 0.370(3) 0.045(9) Uani 0.34(5) 1 d D . P A 2
H12D H 0.712973 0.250673 0.402150 0.068 Uiso 0.34(5) 1 calc R U P A 2
H12E H 0.679670 0.234395 0.320911 0.068 Uiso 0.34(5) 1 calc R U P A 2
H12F H 0.614411 0.191908 0.384335 0.068 Uiso 0.34(5) 1 calc R U P A 2
C14A C 0.644(3) 0.397(3) 0.366(2) 0.046(8) Uani 0.34(5) 1 d D . P A 2
H14D H 0.597417 0.445241 0.370224 0.069 Uiso 0.34(5) 1 calc R U P A 2
H14E H 0.679865 0.398094 0.319644 0.069 Uiso 0.34(5) 1 calc R U P A 2
H14F H 0.697036 0.398428 0.404301 0.069 Uiso 0.34(5) 1 calc R U P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Fe1 2.6052(13) . ?
Bi1 O1 2.452(7) . ?
Bi1 N1 2.336(8) . ?
Bi1 N2 2.321(7) . ?
Bi1 O2 2.442(6) . ?
Fe1 C35 1.774(14) . ?
Fe1 C37A 2.029(17) . ?
Fe1 C38A 2.000(17) . ?
Fe1 C39A 2.039(15) . ?
Fe1 C40A 2.090(18) . ?
Fe1 C41A 2.084(19) . ?
Fe1 C36B 1.91(2) . ?
Fe1 C37B 2.031(16) . ?
Fe1 C38B 1.952(16) . ?
Fe1 C39B 1.931(16) . ?
Fe1 C40B 1.999(19) . ?
Fe1 C41B 2.059(19) . ?
Fe1 C36A 1.92(2) . ?
O3 C35 1.125(15) . ?
C4 C3 1.418(16) . ?
C4 C5 1.365(11) . ?
C4 C7 1.531(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.366(16) . ?
C1 O1 1.289(12) . ?
C1 C2 1.449(14) . ?
C1 C6 1.442(14) . ?
C2 C11 1.564(19) . ?
C2 C11A 1.56(3) . ?
C20 N2 1.353(11) . ?
C20 C19 1.419(13) . ?
C20 C15 1.436(12) . ?
N1 C6 1.372(11) . ?
N1 C15 1.337(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(13) . ?
N2 C21 1.371(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.415(15) . ?
C24 C25 1.370(13) . ?
C26 O2 1.307(11) . ?
C26 C25 1.430(12) . ?
C26 C21 1.442(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.530(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.542(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.518(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.51(3) . ?
C11 C12 1.55(2) . ?
C11 C14 1.55(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(14) . ?
C22 C21 1.424(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.406(14) . ?
C18 C19 1.354(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(14) . ?
C16 C15 1.430(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 C31 1.522(15) . ?
C25 C27 1.537(15) . ?
C17 H17 0.9500 . ?
C31 C32 1.54(2) . ?
C31 C34 1.56(3) . ?
C31 C33 1.58(3) . ?
C7 C10 1.530(15) . ?
C7 C9 1.524(16) . ?
C27 C30 1.551(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.4200 . ?
C37A C41A 1.4200 . ?
C38A H38A 1.0000 . ?
C38A C39A 1.4200 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.4200 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.4200 . ?
C41A H41A 0.9500 . ?
O1B C36B 1.14(3) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.4200 . ?
C37B C41B 1.4200 . ?
C38B H38B 1.0000 . ?
C38B C39B 1.4200 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.4200 . ?
C40B H40B 0.9500 . ?
C40B C41B 1.4200 . ?
C41B H41B 0.9500 . ?
O4A C36A 1.15(2) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13A C11A 1.52(4) . ?
C11A C12A 1.55(3) . ?
C11A C14A 1.54(4) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

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
O1 Bi1 Fe1 92.4(2) . . ?
N1 Bi1 Fe1 99.32(19) . . ?
N1 Bi1 O1 67.2(3) . . ?
N1 Bi1 O2 136.0(2) . . ?
N2 Bi1 Fe1 98.85(19) . . ?
N2 Bi1 O1 136.1(3) . . ?
N2 Bi1 N1 69.1(3) . . ?
N2 Bi1 O2 67.0(2) . . ?
O2 Bi1 Fe1 85.07(16) . . ?
O2 Bi1 O1 156.8(3) . . ?
C35 Fe1 Bi1 88.3(3) . . ?
C35 Fe1 C37A 96.5(6) . . ?
C35 Fe1 C38A 101.7(6) . . ?
C35 Fe1 C39A 137.6(8) . . ?
C35 Fe1 C40A 164.2(7) . . ?
C35 Fe1 C41A 125.9(7) . . ?
C35 Fe1 C36B 94.3(11) . . ?
C35 Fe1 C37B 93.5(6) . . ?
C35 Fe1 C38B 93.6(6) . . ?
C35 Fe1 C39B 129.3(7) . . ?
C35 Fe1 C40B 162.5(5) . . ?
C35 Fe1 C41B 126.6(7) . . ?
C35 Fe1 C36A 92.7(7) . . ?
C37A Fe1 Bi1 152.8(5) . . ?
C37A Fe1 C39A 68.8(3) . . ?
C37A Fe1 C40A 67.8(4) . . ?
C37A Fe1 C41A 40.4(3) . . ?
C38A Fe1 Bi1 111.5(5) . . ?
C38A Fe1 C37A 41.3(3) . . ?
C38A Fe1 C39A 41.2(3) . . ?
C38A Fe1 C40A 68.3(3) . . ?
C38A Fe1 C41A 68.4(4) . . ?
C39A Fe1 Bi1 89.7(5) . . ?
C39A Fe1 C40A 40.2(3) . . ?
C39A Fe1 C41A 67.7(4) . . ?
C40A Fe1 Bi1 106.6(6) . . ?
C41A Fe1 Bi1 145.6(7) . . ?
C41A Fe1 C40A 39.8(3) . . ?
C36B Fe1 Bi1 89.4(7) . . ?
C36B Fe1 C37B 116.7(9) . . ?
C36B Fe1 C38B 157.5(9) . . ?
C36B Fe1 C39B 136.2(12) . . ?
C36B Fe1 C40B 97.2(12) . . ?
C36B Fe1 C41B 88.7(10) . . ?
C37B Fe1 Bi1 153.5(5) . . ?
C37B Fe1 C41B 40.6(3) . . ?
C38B Fe1 Bi1 111.8(5) . . ?
C38B Fe1 C37B 41.7(3) . . ?
C38B Fe1 C40B 71.1(4) . . ?
C38B Fe1 C41B 69.8(4) . . ?
C39B Fe1 Bi1 87.7(4) . . ?
C39B Fe1 C37B 70.8(4) . . ?
C39B Fe1 C38B 42.9(3) . . ?
C39B Fe1 C40B 42.3(3) . . ?
C39B Fe1 C41B 70.2(5) . . ?
C40B Fe1 Bi1 105.0(5) . . ?
C40B Fe1 C37B 69.5(4) . . ?
C40B Fe1 C41B 40.9(4) . . ?
C41B Fe1 Bi1 145.1(6) . . ?
C36A Fe1 Bi1 84.6(6) . . ?
C36A Fe1 C37A 121.7(9) . . ?
C36A Fe1 C38A 158.5(8) . . ?
C36A Fe1 C39A 129.3(9) . . ?
C36A Fe1 C40A 94.0(8) . . ?
C36A Fe1 C41A 90.2(8) . . ?
C3 C4 C7 119.0(8) . . ?
C5 C4 C3 116.8(9) . . ?
C5 C4 C7 124.2(10) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 C4 125.4(9) . . ?
C2 C3 H3 117.3 . . ?
O1 C1 C2 123.2(10) . . ?
O1 C1 C6 119.0(9) . . ?
C6 C1 C2 117.8(9) . . ?
C1 O1 Bi1 114.8(6) . . ?
C3 C2 C1 117.4(10) . . ?
C3 C2 C11 120.6(11) . . ?
C3 C2 C11A 126.3(15) . . ?
C1 C2 C11 121.3(11) . . ?
C1 C2 C11A 114.1(16) . . ?
O3 C35 Fe1 176.1(9) . . ?
N2 C20 C19 125.4(8) . . ?
N2 C20 C15 115.8(7) . . ?
C19 C20 C15 118.7(8) . . ?
C6 N1 Bi1 118.2(6) . . ?
C15 N1 Bi1 115.9(6) . . ?
C15 N1 C6 125.7(8) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(9) . . ?
C6 C5 H5 118.9 . . ?
C20 N2 Bi1 117.1(5) . . ?
C20 N2 C21 126.1(8) . . ?
C21 N2 Bi1 116.6(6) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C25 C24 C23 125.1(9) . . ?
O2 C26 C25 123.9(9) . . ?
O2 C26 C21 116.9(8) . . ?
C25 C26 C21 119.2(9) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N1 C6 C1 115.1(8) . . ?
N1 C6 C5 124.2(8) . . ?
C5 C6 C1 120.1(8) . . ?
C26 O2 Bi1 114.0(6) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C13 C11 C2 112.7(18) . . ?
C13 C11 C12 108(2) . . ?
C13 C11 C14 110.9(18) . . ?
C12 C11 C2 111.2(15) . . ?
C12 C11 C14 108.5(18) . . ?
C14 C11 C2 105.9(19) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(10) . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.9(9) . . ?
C15 C16 H16 119.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C31 120.4(11) . . ?
C22 C23 C24 118.1(9) . . ?
C22 C23 C31 121.4(11) . . ?
C24 C25 C26 117.1(9) . . ?
C24 C25 C27 123.2(8) . . ?
C26 C25 C27 119.7(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(10) . . ?
C16 C17 H17 119.8 . . ?
C23 C31 C32 111.7(11) . . ?
C23 C31 C34 108.9(14) . . ?
C23 C31 C33 110.9(13) . . ?
C32 C31 C34 108.8(17) . . ?
C32 C31 C33 106.4(17) . . ?
C34 C31 C33 110.0(14) . . ?
C8 C7 C4 107.7(9) . . ?
C8 C7 C10 110.4(9) . . ?
C10 C7 C4 109.1(9) . . ?
C9 C7 C4 111.2(8) . . ?
C9 C7 C8 110.5(10) . . ?
C9 C7 C10 107.9(10) . . ?
C28 C27 C30 106.8(8) . . ?
C29 C27 C28 108.9(10) . . ?
C29 C27 C25 108.2(8) . . ?
C29 C27 C30 110.8(10) . . ?
C25 C27 C28 111.3(9) . . ?
C25 C27 C30 110.9(8) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.5(9) . . ?
C18 C19 H19 119.2 . . ?
N2 C21 C26 115.8(8) . . ?
N2 C21 C22 123.7(8) . . ?
C22 C21 C26 120.0(8) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C15 C20 117.4(8) . . ?
N1 C15 C16 124.5(8) . . ?
C16 C15 C20 118.0(8) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Fe1 C37A H37A 125.4 . . ?
C38A C37A Fe1 68.3(7) . . ?
C38A C37A H37A 126.0 . . ?
C38A C37A C41A 108.0 . . ?
C41A C37A Fe1 71.9(8) . . ?
C41A C37A H37A 126.0 . . ?
Fe1 C38A H38A 126.0 . . ?
C37A C38A Fe1 70.4(7) . . ?
C37A C38A H38A 126.0 . . ?
C37A C38A C39A 108.0 . . ?
C39A C38A Fe1 70.9(7) . . ?
C39A C38A H38A 126.0 . . ?
Fe1 C39A H39A 125.8 . . ?
C38A C39A Fe1 68.0(7) . . ?
C38A C39A H39A 126.0 . . ?
C40A C39A Fe1 71.8(7) . . ?
C40A C39A C38A 108.0 . . ?
C40A C39A H39A 126.0 . . ?
Fe1 C40A H40A 127.7 . . ?
C39A C40A Fe1 67.9(7) . . ?
C39A C40A H40A 126.0 . . ?
C39A C40A C41A 108.0 . . ?
C41A C40A Fe1 69.9(6) . . ?
C41A C40A H40A 126.0 . . ?
Fe1 C41A H41A 127.5 . . ?
C37A C41A Fe1 67.7(7) . . ?
C37A C41A C40A 108.0 . . ?
C37A C41A H41A 126.0 . . ?
C40A C41A Fe1 70.3(6) . . ?
C40A C41A H41A 126.0 . . ?
O1B C36B Fe1 178(3) . . ?
Fe1 C37B H37B 128.6 . . ?
C38B C37B Fe1 66.2(6) . . ?
C38B C37B H37B 126.0 . . ?
C38B C37B C41B 108.0 . . ?
C41B C37B Fe1 70.8(7) . . ?
C41B C37B H37B 126.0 . . ?
Fe1 C38B H38B 126.0 . . ?
C37B C38B Fe1 72.1(7) . . ?
C37B C38B H38B 126.0 . . ?
C39B C38B Fe1 67.8(7) . . ?
C39B C38B C37B 108.0 . . ?
C39B C38B H38B 126.0 . . ?
Fe1 C39B H39B 126.0 . . ?
C38B C39B Fe1 69.3(7) . . ?
C38B C39B H39B 126.0 . . ?
C40B C39B Fe1 71.4(7) . . ?
C40B C39B C38B 108.0 . . ?
C40B C39B H39B 126.0 . . ?
Fe1 C40B H40B 127.4 . . ?
C39B C40B Fe1 66.3(6) . . ?
C39B C40B H40B 126.0 . . ?
C39B C40B C41B 108.0 . . ?
C41B C40B Fe1 71.8(6) . . ?
C41B C40B H40B 126.0 . . ?
Fe1 C41B H41B 129.7 . . ?
C37B C41B Fe1 68.6(7) . . ?
C37B C41B C40B 108.0 . . ?
C37B C41B H41B 126.0 . . ?
C40B C41B Fe1 67.3(6) . . ?
C40B C41B H41B 126.0 . . ?
O4A C36A Fe1 173.7(19) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
C13A C11A C2 105(2) . . ?
C13A C11A C12A 108(3) . . ?
C13A C11A C14A 112(3) . . ?
C12A C11A C2 107(2) . . ?
C14A C11A C2 114(3) . . ?
C14A C11A C12A 109(3) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

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
Bi1 N1 C6 C1 17.0(11) . . . . ?
Bi1 N1 C6 C5 -154.2(8) . . . . ?
Bi1 N1 C15 C20 18.9(11) . . . . ?
Bi1 N1 C15 C16 -158.3(8) . . . . ?
Bi1 N2 C21 C26 -23.3(10) . . . . ?
Bi1 N2 C21 C22 148.3(7) . . . . ?
Fe1 C37A C38A C39A 61.3(7) . . . . ?
Fe1 C37A C41A C40A -59.0(6) . . . . ?
Fe1 C38A C39A C40A 61.0(7) . . . . ?
Fe1 C39A C40A C41A 58.5(6) . . . . ?
Fe1 C40A C41A C37A 57.4(7) . . . . ?
Fe1 C37B C38B C39B -58.5(7) . . . . ?
Fe1 C37B C41B C40B 55.7(6) . . . . ?
Fe1 C38B C39B C40B -61.2(7) . . . . ?
Fe1 C39B C40B C41B -59.9(6) . . . . ?
Fe1 C40B C41B C37B -56.5(6) . . . . ?
C4 C3 C2 C1 3(2) . . . . ?
C4 C3 C2 C11 -167.9(19) . . . . ?
C4 C3 C2 C11A 165(3) . . . . ?
C4 C5 C6 C1 6.2(15) . . . . ?
C4 C5 C6 N1 176.9(9) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C3 C4 C7 C8 66.9(14) . . . . ?
C3 C4 C7 C10 -53.0(14) . . . . ?
C3 C4 C7 C9 -172.0(11) . . . . ?
C3 C2 C11 C13 112.0(19) . . . . ?
C3 C2 C11 C12 -9(3) . . . . ?
C3 C2 C11 C14 -126.6(18) . . . . ?
C3 C2 C11A C13A 130(3) . . . . ?
C3 C2 C11A C12A 15(4) . . . . ?
C3 C2 C11A C14A -106(3) . . . . ?
C1 C2 C11 C13 -58(3) . . . . ?
C1 C2 C11 C12 -179.1(19) . . . . ?
C1 C2 C11 C14 63(2) . . . . ?
C1 C2 C11A C13A -67(3) . . . . ?
C1 C2 C11A C12A 178(2) . . . . ?
C1 C2 C11A C14A 57(3) . . . . ?
O1 C1 C2 C3 -178.8(13) . . . . ?
O1 C1 C2 C11 -8(3) . . . . ?
O1 C1 C2 C11A 17(3) . . . . ?
O1 C1 C6 N1 2.9(16) . . . . ?
O1 C1 C6 C5 174.5(11) . . . . ?
C2 C1 O1 Bi1 161.6(10) . . . . ?
C2 C1 C6 N1 -178.5(10) . . . . ?
C2 C1 C6 C5 -6.9(17) . . . . ?
C20 N2 C21 C26 162.6(9) . . . . ?
C20 N2 C21 C22 -25.8(14) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C5 C4 C7 C8 -114.5(11) . . . . ?
C5 C4 C7 C10 125.6(11) . . . . ?
C5 C4 C7 C9 6.7(15) . . . . ?
N2 C20 C19 C18 -174.4(12) . . . . ?
N2 C20 C15 N1 -3.2(13) . . . . ?
N2 C20 C15 C16 174.2(9) . . . . ?
C24 C23 C31 C32 176.3(17) . . . . ?
C24 C23 C31 C34 -63.4(19) . . . . ?
C24 C23 C31 C33 57.8(18) . . . . ?
C24 C25 C27 C28 -7.1(14) . . . . ?
C24 C25 C27 C29 112.5(11) . . . . ?
C24 C25 C27 C30 -125.8(10) . . . . ?
C26 C25 C27 C28 175.2(9) . . . . ?
C26 C25 C27 C29 -65.2(11) . . . . ?
C26 C25 C27 C30 56.5(12) . . . . ?
C6 C1 O1 Bi1 -19.9(15) . . . . ?
C6 C1 C2 C3 2.7(19) . . . . ?
C6 C1 C2 C11 173.1(18) . . . . ?
C6 C1 C2 C11A -162(2) . . . . ?
C6 N1 C15 C20 -155.7(9) . . . . ?
C6 N1 C15 C16 27.1(16) . . . . ?
O2 C26 C25 C24 175.2(9) . . . . ?
O2 C26 C25 C27 -6.9(15) . . . . ?
O2 C26 C21 N2 -1.8(13) . . . . ?
O2 C26 C21 C22 -173.7(8) . . . . ?
C22 C23 C31 C32 -2(2) . . . . ?
C22 C23 C31 C34 118.7(16) . . . . ?
C22 C23 C31 C33 -120.1(14) . . . . ?
C23 C24 C25 C26 -0.3(16) . . . . ?
C23 C24 C25 C27 -178.0(10) . . . . ?
C23 C22 C21 N2 -173.9(10) . . . . ?
C23 C22 C21 C26 -2.7(14) . . . . ?
C25 C24 C23 C22 3.3(18) . . . . ?
C25 C24 C23 C31 -174.6(13) . . . . ?
C25 C26 O2 Bi1 -155.2(8) . . . . ?
C25 C26 C21 N2 177.6(8) . . . . ?
C25 C26 C21 C22 5.7(14) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C16 C15 C20 0.7(16) . . . . ?
C17 C16 C15 N1 177.9(11) . . . . ?
C7 C4 C3 C2 175.1(13) . . . . ?
C7 C4 C5 C6 -179.6(10) . . . . ?
C19 C20 N2 Bi1 160.8(9) . . . . ?
C19 C20 N2 C21 -25.2(16) . . . . ?
C19 C20 C15 N1 -178.6(10) . . . . ?
C19 C20 C15 C16 -1.3(15) . . . . ?
C19 C18 C17 C16 -1(2) . . . . ?
C21 C26 O2 Bi1 24.3(10) . . . . ?
C21 C26 C25 C24 -4.2(14) . . . . ?
C21 C26 C25 C27 173.6(8) . . . . ?
C21 C22 C23 C24 -1.7(16) . . . . ?
C21 C22 C23 C31 176.2(12) . . . . ?
C15 C20 N2 Bi1 -14.3(11) . . . . ?
C15 C20 N2 C21 159.8(9) . . . . ?
C15 C20 C19 C18 0.6(18) . . . . ?
C15 N1 C6 C1 -168.6(10) . . . . ?
C15 N1 C6 C5 20.3(15) . . . . ?
C15 C16 C17 C18 0.5(19) . . . . ?
C37A C38A C39A Fe1 -61.0(7) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C37A C41A Fe1 59.0(6) . . . . ?
C38A C37A C41A C40A 0.0 . . . . ?
C38A C39A C40A Fe1 -58.5(6) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A Fe1 -57.4(7) . . . . ?
C39A C40A C41A C37A 0.0 . . . . ?
C41A C37A C38A Fe1 -61.3(7) . . . . ?
C41A C37A C38A C39A 0.0 . . . . ?
C37B C38B C39B Fe1 61.2(7) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C37B C41B Fe1 -55.7(6) . . . . ?
C38B C37B C41B C40B 0.0 . . . . ?
C38B C39B C40B Fe1 59.9(6) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B Fe1 56.5(6) . . . . ?
C39B C40B C41B C37B 0.0 . . . . ?
C41B C37B C38B Fe1 58.5(7) . . . . ?
C41B C37B C38B C39B 0.0 . . . . ?

####################################################################### 
# 
# 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_mo_1977_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448034'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-09
_diffrn_source_power             0.05
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C43 H52 Fe N3 O4 Sb'
_chemical_formula_moiety         'C41 H49 Fe N2 O4 Sb, C2 H3 N'
_chemical_formula_weight         852.47
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0459(6)
_cell_length_b                   15.0934(5)
_cell_length_c                   24.3347(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4057.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9315
_cell_measurement_theta_min      2.433
_cell_measurement_theta_max      32.583
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_recrystallization_method 'from acetonitrile.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.7322.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            90796
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         32.606
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14093
_reflns_number_gt                13746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+1.1853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14093
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 5912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.57951(2) 0.49232(2) 0.24973(2) 0.01037(3) Uani 1 1 d . . . . .
Fe1 Fe 0.67428(2) 0.34710(2) 0.23637(2) 0.01154(5) Uani 1 1 d . . . . .
O1 O 0.71507(11) 0.57470(9) 0.27070(5) 0.0146(2) Uani 1 1 d . . . . .
O2 O 0.56763(12) 0.55921(9) 0.17935(5) 0.0168(2) Uani 1 1 d . . . . .
O3 O 0.88963(14) 0.39935(12) 0.29796(7) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.77095(15) 0.39047(11) 0.12797(6) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.52675(13) 0.52686(11) 0.32752(6) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.39299(12) 0.49371(10) 0.24049(5) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.69416(14) 0.62214(12) 0.31759(7) 0.0120(3) Uani 1 1 d . . . . .
C2 C 0.59258(15) 0.59728(11) 0.34968(6) 0.0120(3) Uani 1 1 d . . . . .
C3 C 0.56473(15) 0.64513(12) 0.39691(7) 0.0144(3) Uani 1 1 d . . . . .
H3 H 0.496879 0.628516 0.418578 0.017 Uiso 1 1 calc R U . . .
C4 C 0.63583(16) 0.71752(13) 0.41277(7) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.73606(16) 0.73956(12) 0.38081(7) 0.0161(3) Uani 1 1 d . . . . .
H5 H 0.785543 0.787706 0.392106 0.019 Uiso 1 1 calc R U . . .
C6 C 0.76718(15) 0.69356(12) 0.33249(7) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.87496(16) 0.72082(13) 0.29670(8) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.83024(18) 0.74488(14) 0.23860(8) 0.0226(4) Uani 1 1 d . . . . .
H8A H 0.898904 0.764559 0.216213 0.034 Uiso 1 1 calc R U . . .
H8B H 0.770381 0.792640 0.241074 0.034 Uiso 1 1 calc R U . . .
H8C H 0.792979 0.692740 0.221572 0.034 Uiso 1 1 calc R U . . .
C9 C 0.93994(19) 0.80225(15) 0.32019(9) 0.0245(4) Uani 1 1 d . . . . .
H9A H 1.008772 0.817529 0.296617 0.037 Uiso 1 1 calc R U . . .
H9B H 0.969070 0.788962 0.357330 0.037 Uiso 1 1 calc R U . . .
H9C H 0.883501 0.852292 0.321648 0.037 Uiso 1 1 calc R U . . .
C10 C 0.96718(17) 0.64478(16) 0.29364(10) 0.0264(4) Uani 1 1 d . . . . .
H10A H 0.926568 0.590742 0.281051 0.040 Uiso 1 1 calc R U . . .
H10B H 1.002066 0.634650 0.330130 0.040 Uiso 1 1 calc R U . . .
H10C H 1.031746 0.660453 0.267783 0.040 Uiso 1 1 calc R U . . .
C11 C 0.59978(18) 0.77067(14) 0.46399(8) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.6857(2) 0.84827(17) 0.47540(9) 0.0335(5) Uani 1 1 d . . . . .
H12A H 0.768246 0.825791 0.480272 0.050 Uiso 1 1 calc R U . . .
H12B H 0.659988 0.879056 0.508884 0.050 Uiso 1 1 calc R U . . .
H12C H 0.683823 0.889587 0.444346 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4718(2) 0.80844(19) 0.45569(11) 0.0359(6) Uani 1 1 d . . . . .
H13A H 0.472691 0.850958 0.425253 0.054 Uiso 1 1 calc R U . . .
H13B H 0.445538 0.838354 0.489376 0.054 Uiso 1 1 calc R U . . .
H13C H 0.415712 0.760080 0.447133 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6002(2) 0.70935(19) 0.51455(8) 0.0338(5) Uani 1 1 d . . . . .
H14A H 0.544395 0.659879 0.508364 0.051 Uiso 1 1 calc R U . . .
H14B H 0.574391 0.742813 0.547010 0.051 Uiso 1 1 calc R U . . .
H14C H 0.682144 0.686322 0.520460 0.051 Uiso 1 1 calc R U . . .
C15 C 0.40459(14) 0.50645(12) 0.33819(6) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.35680(15) 0.49556(13) 0.39055(7) 0.0170(3) Uani 1 1 d . . . . .
H16 H 0.407399 0.502551 0.421823 0.020 Uiso 1 1 calc R U . . .
C17 C 0.23488(17) 0.47440(14) 0.39740(8) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.201996 0.468435 0.433283 0.024 Uiso 1 1 calc R U . . .
C18 C 0.16175(16) 0.46209(14) 0.35178(8) 0.0195(3) Uani 1 1 d . . . . .
H18 H 0.078457 0.448442 0.356564 0.023 Uiso 1 1 calc R U . . .
C19 C 0.20948(15) 0.46957(13) 0.29869(7) 0.0160(3) Uani 1 1 d . . . . .
H19 H 0.158622 0.459920 0.267786 0.019 Uiso 1 1 calc R U . . .
C20 C 0.33090(15) 0.49106(11) 0.29079(6) 0.0124(3) Uani 1 1 d . . . . .
C21 C 0.35673(15) 0.52891(12) 0.18956(7) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.45321(16) 0.56239(12) 0.15743(7) 0.0148(3) Uani 1 1 d . . . . .
C23 C 0.43305(18) 0.60163(13) 0.10598(7) 0.0175(3) Uani 1 1 d . . . . .
C24 C 0.31235(19) 0.60842(14) 0.08883(7) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.296174 0.635600 0.054397 0.025 Uiso 1 1 calc R U . . .
C25 C 0.21467(17) 0.57741(13) 0.11961(8) 0.0180(3) Uani 1 1 d . . . . .
C26 C 0.23833(16) 0.53614(12) 0.17006(7) 0.0154(3) Uani 1 1 d . . . . .
H26 H 0.173284 0.512908 0.191143 0.018 Uiso 1 1 calc R U . . .
C27 C 0.08460(19) 0.59440(15) 0.09992(8) 0.0233(4) Uani 1 1 d . . . . .
C28 C 0.0558(2) 0.69299(17) 0.11002(10) 0.0309(5) Uani 1 1 d . . . . .
H28A H -0.025727 0.706273 0.096430 0.046 Uiso 1 1 calc R U . . .
H28B H 0.114933 0.729845 0.090554 0.046 Uiso 1 1 calc R U . . .
H28C H 0.059874 0.705540 0.149486 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0725(3) 0.5747(2) 0.03829(11) 0.0432(7) Uani 1 1 d . . . . .
H29A H -0.011437 0.584562 0.026742 0.065 Uiso 1 1 calc R U . . .
H29B H 0.094953 0.512955 0.031226 0.065 Uiso 1 1 calc R U . . .
H29C H 0.126221 0.614107 0.017542 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0094(2) 0.5403(2) 0.13154(13) 0.0424(7) Uani 1 1 d . . . . .
H30A H -0.003870 0.554181 0.170792 0.064 Uiso 1 1 calc R U . . .
H30B H 0.005996 0.476947 0.125959 0.064 Uiso 1 1 calc R U . . .
H30C H -0.090637 0.554930 0.118128 0.064 Uiso 1 1 calc R U . . .
C31 C 0.53816(18) 0.63742(14) 0.07133(7) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.5997(2) 0.71637(16) 0.09986(9) 0.0267(4) Uani 1 1 d . . . . .
H32A H 0.542548 0.765843 0.102361 0.040 Uiso 1 1 calc R U . . .
H32B H 0.670698 0.734699 0.078528 0.040 Uiso 1 1 calc R U . . .
H32C H 0.625215 0.698876 0.136880 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4953(2) 0.67006(17) 0.01466(8) 0.0304(5) Uani 1 1 d . . . . .
H33A H 0.438597 0.719405 0.019455 0.046 Uiso 1 1 calc R U . . .
H33B H 0.454740 0.621531 -0.004752 0.046 Uiso 1 1 calc R U . . .
H33C H 0.565230 0.690035 -0.006793 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6327(2) 0.56390(16) 0.06173(8) 0.0273(4) Uani 1 1 d . . . . .
H34A H 0.694090 0.584936 0.035754 0.041 Uiso 1 1 calc R U . . .
H34B H 0.592590 0.511341 0.046642 0.041 Uiso 1 1 calc R U . . .
H34C H 0.671484 0.548693 0.096699 0.041 Uiso 1 1 calc R U . . .
C35 C 0.80461(16) 0.38080(13) 0.27371(8) 0.0185(3) Uani 1 1 d . . . . .
C36 C 0.73273(16) 0.37649(13) 0.17064(8) 0.0174(3) Uani 1 1 d . . . . .
C37 C 0.62658(19) 0.25489(15) 0.29710(9) 0.0239(4) Uani 1 1 d . . . . .
H37 H 0.650597 0.257931 0.334536 0.029 Uiso 1 1 calc R U . . .
C38 C 0.51990(18) 0.29181(13) 0.27424(8) 0.0189(4) Uani 1 1 d . . . . .
H38 H 0.459387 0.323376 0.293894 0.023 Uiso 1 1 calc R U . . .
C39 C 0.51878(19) 0.27363(15) 0.21691(9) 0.0214(4) Uani 1 1 d . . . . .
H39 H 0.458514 0.291557 0.191379 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6249(2) 0.22350(15) 0.20488(10) 0.0271(5) Uani 1 1 d . . . . .
H40 H 0.647064 0.201298 0.169765 0.033 Uiso 1 1 calc R U . . .
C41 C 0.69132(17) 0.21242(12) 0.25390(11) 0.0277(4) Uani 1 1 d . . . . .
H41 H 0.766169 0.181948 0.257462 0.033 Uiso 1 1 calc R U . . .
N3 N 0.6876(3) 0.3720(2) 0.41718(11) 0.0514(6) Uani 1 1 d . . . . .
C42 C 0.7492(3) 0.43092(19) 0.41860(10) 0.0362(5) Uani 1 1 d . . . . .
C43 C 0.8342(2) 0.50669(17) 0.42077(9) 0.0329(5) Uani 1 1 d . . . . .
H43A H 0.848727 0.528746 0.383469 0.049 Uiso 1 1 calc R U . . .
H43B H 0.910929 0.487387 0.437038 0.049 Uiso 1 1 calc R U . . .
H43C H 0.799144 0.554095 0.443228 0.049 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Fe1 2.4507(3) . ?
Sb1 O1 2.0121(12) . ?
Sb1 O2 1.9924(12) . ?
Sb1 N1 2.0482(14) . ?
Sb1 N2 2.0726(13) . ?
Fe1 C35 1.7767(18) . ?
Fe1 C36 1.7811(19) . ?
Fe1 C37 2.097(2) . ?
Fe1 C38 2.1102(19) . ?
Fe1 C39 2.099(2) . ?
Fe1 C40 2.089(2) . ?
Fe1 C41 2.0856(18) . ?
O1 C1 1.367(2) . ?
O2 C22 1.373(2) . ?
O3 C35 1.144(2) . ?
O4 C36 1.141(2) . ?
N1 C2 1.396(2) . ?
N1 C15 1.408(2) . ?
N2 C20 1.4036(19) . ?
N2 C21 1.407(2) . ?
C1 C2 1.418(2) . ?
C1 C6 1.394(2) . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.393(3) . ?
C4 C11 1.535(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(2) . ?
C6 C7 1.531(2) . ?
C7 C8 1.541(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.389(2) . ?
C15 C20 1.431(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C21 C22 1.415(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.403(2) . ?
C23 C24 1.401(3) . ?
C23 C31 1.533(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 C26 1.401(2) . ?
C25 C27 1.536(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.541(3) . ?
C27 C29 1.535(3) . ?
C27 C30 1.529(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.538(3) . ?
C31 C33 1.539(3) . ?
C31 C34 1.541(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.417(3) . ?
C37 C41 1.424(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.422(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.425(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.411(4) . ?
C41 H41 0.9500 . ?
N3 C42 1.120(4) . ?
C42 C43 1.481(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O1 Sb1 Fe1 105.57(4) . . ?
O1 Sb1 N1 79.63(5) . . ?
O1 Sb1 N2 139.55(6) . . ?
O2 Sb1 Fe1 111.55(4) . . ?
O2 Sb1 O1 87.36(5) . . ?
O2 Sb1 N1 130.30(6) . . ?
O2 Sb1 N2 80.57(5) . . ?
N1 Sb1 Fe1 118.14(4) . . ?
N1 Sb1 N2 79.33(5) . . ?
N2 Sb1 Fe1 114.79(4) . . ?
C35 Fe1 Sb1 91.28(6) . . ?
C35 Fe1 C36 95.41(9) . . ?
C35 Fe1 C37 91.90(9) . . ?
C35 Fe1 C38 123.00(9) . . ?
C35 Fe1 C39 158.41(9) . . ?
C35 Fe1 C40 130.91(9) . . ?
C35 Fe1 C41 95.82(9) . . ?
C36 Fe1 Sb1 92.93(6) . . ?
C36 Fe1 C37 152.76(9) . . ?
C36 Fe1 C38 141.58(8) . . ?
C36 Fe1 C39 103.04(8) . . ?
C36 Fe1 C40 89.29(9) . . ?
C36 Fe1 C41 113.18(9) . . ?
C37 Fe1 Sb1 113.13(7) . . ?
C37 Fe1 C38 39.37(8) . . ?
C37 Fe1 C39 66.59(9) . . ?
C38 Fe1 Sb1 87.17(6) . . ?
C39 Fe1 Sb1 98.80(6) . . ?
C39 Fe1 C38 39.49(8) . . ?
C40 Fe1 Sb1 137.36(7) . . ?
C40 Fe1 C37 66.44(10) . . ?
C40 Fe1 C38 66.17(8) . . ?
C40 Fe1 C39 39.79(9) . . ?
C41 Fe1 Sb1 152.04(6) . . ?
C41 Fe1 C37 39.80(9) . . ?
C41 Fe1 C38 66.31(8) . . ?
C41 Fe1 C39 66.73(8) . . ?
C41 Fe1 C40 39.49(10) . . ?
C1 O1 Sb1 114.19(10) . . ?
C22 O2 Sb1 114.35(11) . . ?
C2 N1 Sb1 113.74(11) . . ?
C2 N1 C15 126.46(15) . . ?
C15 N1 Sb1 112.80(10) . . ?
C20 N2 Sb1 113.01(10) . . ?
C20 N2 C21 129.79(13) . . ?
C21 N2 Sb1 112.48(10) . . ?
O1 C1 C2 117.07(15) . . ?
O1 C1 C6 121.62(15) . . ?
C6 C1 C2 121.28(15) . . ?
N1 C2 C1 113.63(14) . . ?
C3 C2 N1 126.79(15) . . ?
C3 C2 C1 119.51(15) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.57(15) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C11 119.09(16) . . ?
C5 C4 C3 118.58(16) . . ?
C5 C4 C11 122.32(17) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.85(17) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 117.20(15) . . ?
C1 C6 C7 120.63(15) . . ?
C5 C6 C7 122.16(16) . . ?
C6 C7 C8 109.63(14) . . ?
C6 C7 C9 111.53(16) . . ?
C6 C7 C10 110.02(16) . . ?
C9 C7 C8 107.65(16) . . ?
C9 C7 C10 107.84(16) . . ?
C10 C7 C8 110.13(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C13 108.99(16) . . ?
C4 C11 C14 109.51(17) . . ?
C12 C11 C4 112.69(17) . . ?
C12 C11 C13 108.0(2) . . ?
C12 C11 C14 108.22(18) . . ?
C13 C11 C14 109.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C20 115.59(13) . . ?
C16 C15 N1 124.01(14) . . ?
C16 C15 C20 120.28(14) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.26(16) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.88(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.60(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.59(16) . . ?
C20 C19 H19 119.7 . . ?
N2 C20 C15 114.87(14) . . ?
C19 C20 N2 126.69(15) . . ?
C19 C20 C15 118.30(14) . . ?
N2 C21 C22 114.03(14) . . ?
C26 C21 N2 126.59(16) . . ?
C26 C21 C22 119.33(16) . . ?
O2 C22 C21 117.79(15) . . ?
O2 C22 C23 120.51(16) . . ?
C23 C22 C21 121.63(17) . . ?
C22 C23 C31 121.29(17) . . ?
C24 C23 C22 116.60(17) . . ?
C24 C23 C31 122.09(16) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.51(17) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C26 118.39(17) . . ?
C24 C25 C27 120.01(17) . . ?
C26 C25 C27 121.47(17) . . ?
C21 C26 C25 120.50(17) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C27 C28 107.72(18) . . ?
C29 C27 C25 110.74(19) . . ?
C29 C27 C28 108.94(19) . . ?
C30 C27 C25 112.89(17) . . ?
C30 C27 C28 107.2(2) . . ?
C30 C27 C29 109.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 111.08(16) . . ?
C23 C31 C33 111.87(17) . . ?
C23 C31 C34 110.04(17) . . ?
C32 C31 C33 107.02(18) . . ?
C32 C31 C34 109.06(18) . . ?
C33 C31 C34 107.65(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 Fe1 177.53(19) . . ?
O4 C36 Fe1 176.24(18) . . ?
Fe1 C37 H37 125.0 . . ?
C38 C37 Fe1 70.81(11) . . ?
C38 C37 H37 126.1 . . ?
C38 C37 C41 107.75(19) . . ?
C41 C37 Fe1 69.66(12) . . ?
C41 C37 H37 126.1 . . ?
Fe1 C38 H38 126.2 . . ?
C37 C38 Fe1 69.82(11) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C39 108.4(2) . . ?
C39 C38 Fe1 69.82(12) . . ?
C39 C38 H38 125.8 . . ?
Fe1 C39 H39 124.8 . . ?
C38 C39 Fe1 70.70(12) . . ?
C38 C39 H39 126.4 . . ?
C38 C39 C40 107.3(2) . . ?
C40 C39 Fe1 69.76(12) . . ?
C40 C39 H39 126.4 . . ?
Fe1 C40 H40 125.3 . . ?
C39 C40 Fe1 70.45(12) . . ?
C39 C40 H40 125.8 . . ?
C41 C40 Fe1 70.11(12) . . ?
C41 C40 C39 108.48(19) . . ?
C41 C40 H40 125.8 . . ?
Fe1 C41 H41 124.7 . . ?
C37 C41 Fe1 70.53(11) . . ?
C37 C41 H41 126.0 . . ?
C40 C41 Fe1 70.40(12) . . ?
C40 C41 C37 108.03(17) . . ?
C40 C41 H41 126.0 . . ?
N3 C42 C43 178.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
Sb1 O1 C1 C2 10.28(19) . . . . ?
Sb1 O1 C1 C6 -167.86(13) . . . . ?
Sb1 O2 C22 C21 7.7(2) . . . . ?
Sb1 O2 C22 C23 -175.28(14) . . . . ?
Sb1 N1 C2 C1 -8.93(18) . . . . ?
Sb1 N1 C2 C3 168.01(14) . . . . ?
Sb1 N1 C15 C16 158.13(15) . . . . ?
Sb1 N1 C15 C20 -17.73(19) . . . . ?
Sb1 N2 C20 C15 12.41(18) . . . . ?
Sb1 N2 C20 C19 -163.07(15) . . . . ?
Sb1 N2 C21 C22 -4.88(19) . . . . ?
Sb1 N2 C21 C26 177.64(15) . . . . ?
Fe1 C37 C38 C39 59.33(14) . . . . ?
Fe1 C37 C41 C40 -60.71(15) . . . . ?
Fe1 C38 C39 C40 60.47(14) . . . . ?
Fe1 C39 C40 C41 60.04(14) . . . . ?
Fe1 C40 C41 C37 60.80(14) . . . . ?
O1 C1 C2 N1 -0.7(2) . . . . ?
O1 C1 C2 C3 -177.94(15) . . . . ?
O1 C1 C6 C5 178.33(15) . . . . ?
O1 C1 C6 C7 -0.6(3) . . . . ?
O2 C22 C23 C24 -174.95(17) . . . . ?
O2 C22 C23 C31 3.4(3) . . . . ?
N1 C2 C3 C4 -176.57(17) . . . . ?
N1 C15 C16 C17 -179.29(18) . . . . ?
N1 C15 C20 N2 3.4(2) . . . . ?
N1 C15 C20 C19 179.29(16) . . . . ?
N2 C21 C22 O2 -1.7(2) . . . . ?
N2 C21 C22 C23 -178.62(16) . . . . ?
N2 C21 C26 C25 176.31(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C7 C8 59.4(2) . . . . ?
C1 C6 C7 C9 178.49(17) . . . . ?
C1 C6 C7 C10 -61.9(2) . . . . ?
C2 N1 C15 C16 -53.3(3) . . . . ?
C2 N1 C15 C20 130.87(18) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C6 C7 -178.66(16) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C3 C4 C11 177.90(17) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C11 C12 -179.31(19) . . . . ?
C3 C4 C11 C13 -59.4(2) . . . . ?
C3 C4 C11 C14 60.2(2) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 177.69(17) . . . . ?
C5 C4 C11 C12 -0.3(3) . . . . ?
C5 C4 C11 C13 119.6(2) . . . . ?
C5 C4 C11 C14 -120.9(2) . . . . ?
C5 C6 C7 C8 -119.51(19) . . . . ?
C5 C6 C7 C9 -0.4(2) . . . . ?
C5 C6 C7 C10 119.23(19) . . . . ?
C6 C1 C2 N1 177.40(15) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C11 C4 C5 C6 -177.33(17) . . . . ?
C15 N1 C2 C1 -157.29(16) . . . . ?
C15 N1 C2 C3 19.7(3) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C16 C15 C20 N2 -172.62(17) . . . . ?
C16 C15 C20 C19 3.3(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 N2 174.43(17) . . . . ?
C18 C19 C20 C15 -0.9(3) . . . . ?
C20 N2 C21 C22 148.65(17) . . . . ?
C20 N2 C21 C26 -28.8(3) . . . . ?
C20 C15 C16 C17 -3.6(3) . . . . ?
C21 N2 C20 C15 -141.01(18) . . . . ?
C21 N2 C20 C19 43.5(3) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C21 C22 C23 C31 -179.75(17) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C31 C32 -65.3(2) . . . . ?
C22 C23 C31 C33 175.16(18) . . . . ?
C22 C23 C31 C34 55.5(2) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C23 C24 C25 C27 174.98(19) . . . . ?
C24 C23 C31 C32 112.9(2) . . . . ?
C24 C23 C31 C33 -6.6(3) . . . . ?
C24 C23 C31 C34 -126.2(2) . . . . ?
C24 C25 C26 C21 1.9(3) . . . . ?
C24 C25 C27 C28 -73.7(2) . . . . ?
C24 C25 C27 C29 45.3(3) . . . . ?
C24 C25 C27 C30 168.1(2) . . . . ?
C26 C21 C22 O2 176.00(16) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C26 C25 C27 C28 102.0(2) . . . . ?
C26 C25 C27 C29 -139.0(2) . . . . ?
C26 C25 C27 C30 -16.1(3) . . . . ?
C27 C25 C26 C21 -173.88(18) . . . . ?
C31 C23 C24 C25 -179.31(19) . . . . ?
C37 C38 C39 Fe1 -59.33(14) . . . . ?
C37 C38 C39 C40 1.1(2) . . . . ?
C38 C37 C41 Fe1 60.88(14) . . . . ?
C38 C37 C41 C40 0.2(2) . . . . ?
C38 C39 C40 Fe1 -61.07(15) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C39 C40 C41 Fe1 -60.26(15) . . . . ?
C39 C40 C41 C37 0.5(2) . . . . ?
C41 C37 C38 Fe1 -60.15(14) . . . . ?
C41 C37 C38 C39 -0.8(2) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1757_sk_0m
_database_code_depnum_ccdc_archive 'CCDC 2448030'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_diffrn_special_details          ?
_exptl_crystal_preparation       ?
_smtbx_masks_special_details     ?
_audit_creation_date             2022-08-31

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_diffrn_source_power             0.05
_audit_creation_method           
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C60.75 H90 K N4 O8 Sb'
_chemical_formula_moiety         'C34 H44 N2 O2 Sb, C18 H36 K N2 O6'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         1165.21
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9B-C8B
 2.48 with sigma of 0.02
 C10B-C8B
 2.48 with sigma of 0.02
 C9B-C10B
 2.48 with sigma of 0.02
 C7-C8A \\sim C7-C8B
 with sigma of 0.02
 C7-C9A \\sim C7-C9B
 with sigma of 0.02
 C7-C10A \\sim C7-C10B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C7, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24)
5.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   19.5035(10)
_cell_length_b                   19.1189(12)
_cell_length_c                   34.1547(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.153(2)
_cell_angle_gamma                90
_cell_volume                     12733.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.313
_cell_measurement_theta_max      29.559
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallized at -20 degree celsius from mixed toluene and dichloromethane solution by layering it with diethylether'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_T_max  0.4614
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1597 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.949
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            146960
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         29.625
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17874
_reflns_number_gt                15921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'Continous solvent channel found and treated with solvent mask. The content was assumed to be only toluene and the equivalents were fitted according to the number of electrons found.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+20.4756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17874
_refine_ls_number_parameters     638
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.77689(2) 0.49325(2) 0.66438(2) 0.02073(3) Uani 1 1 d . . . . .
O1 O 0.72817(6) 0.51567(6) 0.71558(3) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.68218(6) 0.47461(6) 0.63949(3) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.82421(7) 0.58841(7) 0.68349(4) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.77796(7) 0.55543(8) 0.61356(4) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.75240(8) 0.57074(8) 0.73694(5) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.72744(9) 0.58604(9) 0.77406(5) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.75260(10) 0.64655(10) 0.79279(5) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.736390 0.657455 0.818119 0.036 Uiso 1 1 calc R U . . .
C4 C 0.79978(10) 0.69097(9) 0.77617(5) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.82524(9) 0.67332(9) 0.73937(5) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.857947 0.703013 0.727557 0.033 Uiso 1 1 calc R U . . .
C6 C 0.80353(8) 0.61306(8) 0.71978(5) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.82455(12) 0.75879(10) 0.79644(6) 0.0377(4) Uani 1 1 d D . . . .
C8A C 0.80587(14) 0.82162(11) 0.77034(8) 0.0439(6) Uani 0.909(3) 1 d D . P A 1
H8AA H 0.827012 0.816023 0.744743 0.066 Uiso 0.909(3) 1 calc R U P A 1
H8AB H 0.822731 0.864709 0.782729 0.066 Uiso 0.909(3) 1 calc R U P A 1
H8AC H 0.755927 0.824223 0.766889 0.066 Uiso 0.909(3) 1 calc R U P A 1
C8B C 0.8850(10) 0.7985(10) 0.7691(6) 0.042(4) Uani 0.091(3) 1 d D . P A 2
H8BA H 0.866181 0.807474 0.742713 0.063 Uiso 0.091(3) 1 calc R U P A 2
H8BB H 0.925194 0.767984 0.767300 0.063 Uiso 0.091(3) 1 calc R U P A 2
H8BC H 0.898422 0.842834 0.781356 0.063 Uiso 0.091(3) 1 calc R U P A 2
C9A C 0.78819(16) 0.77069(14) 0.83588(8) 0.0510(7) Uani 0.909(3) 1 d D . P A 1
H9AA H 0.738397 0.770448 0.831427 0.076 Uiso 0.909(3) 1 calc R U P A 1
H9AB H 0.802293 0.815895 0.846909 0.076 Uiso 0.909(3) 1 calc R U P A 1
H9AC H 0.800922 0.733232 0.854217 0.076 Uiso 0.909(3) 1 calc R U P A 1
C9B C 0.7735(8) 0.8126(8) 0.8019(6) 0.037(4) Uani 0.091(3) 1 d D . P A 2
H9BA H 0.751815 0.824152 0.776568 0.055 Uiso 0.091(3) 1 calc R U P A 2
H9BB H 0.795552 0.854484 0.812899 0.055 Uiso 0.091(3) 1 calc R U P A 2
H9BC H 0.738668 0.795693 0.819837 0.055 Uiso 0.091(3) 1 calc R U P A 2
C10A C 0.90081(14) 0.75613(13) 0.80403(10) 0.0523(8) Uani 0.909(3) 1 d D . P A
1
H10A H 0.911364 0.719549 0.823324 0.078 Uiso 0.909(3) 1 calc R U P A 1
H10B H 0.916609 0.801434 0.814142 0.078 Uiso 0.909(3) 1 calc R U P A 1
H10C H 0.924098 0.745662 0.779551 0.078 Uiso 0.909(3) 1 calc R U P A 1
C10B C 0.8681(12) 0.7411(10) 0.8324(5) 0.046(5) Uani 0.091(3) 1 d D . P A 2
H10D H 0.894628 0.782281 0.840575 0.069 Uiso 0.091(3) 1 calc R U P A 2
H10E H 0.899467 0.702768 0.826254 0.069 Uiso 0.091(3) 1 calc R U P A 2
H10F H 0.838263 0.726678 0.853752 0.069 Uiso 0.091(3) 1 calc R U P A 2
C11 C 0.67396(10) 0.53886(11) 0.79309(5) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.70248(11) 0.46487(11) 0.79738(6) 0.0394(5) Uani 1 1 d . . . . .
H12A H 0.714436 0.446805 0.771546 0.059 Uiso 1 1 calc R U . . .
H12B H 0.667780 0.434571 0.808944 0.059 Uiso 1 1 calc R U . . .
H12C H 0.743530 0.465728 0.814393 0.059 Uiso 1 1 calc R U . . .
C13 C 0.60698(11) 0.53798(14) 0.76846(6) 0.0439(5) Uani 1 1 d . . . . .
H13A H 0.586775 0.584916 0.768104 0.066 Uiso 1 1 calc R U . . .
H13B H 0.574664 0.504951 0.779962 0.066 Uiso 1 1 calc R U . . .
H13C H 0.616864 0.523525 0.741629 0.066 Uiso 1 1 calc R U . . .
C14 C 0.65641(12) 0.56376(15) 0.83465(6) 0.0487(6) Uani 1 1 d . . . . .
H14A H 0.698587 0.567117 0.850623 0.073 Uiso 1 1 calc R U . . .
H14B H 0.625126 0.530226 0.846613 0.073 Uiso 1 1 calc R U . . .
H14C H 0.634368 0.609771 0.833119 0.073 Uiso 1 1 calc R U . . .
C15 C 0.85291(8) 0.62697(9) 0.65320(5) 0.0245(3) Uani 1 1 d . . . . .
C16 C 0.82789(8) 0.60816(9) 0.61488(5) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.85547(9) 0.64025(11) 0.58208(6) 0.0325(4) Uani 1 1 d . . . . .
H17 H 0.840745 0.626304 0.556568 0.039 Uiso 1 1 calc R U . . .
C18 C 0.90476(10) 0.69292(11) 0.58664(6) 0.0365(5) Uani 1 1 d . . . . .
H18 H 0.922309 0.715693 0.564242 0.044 Uiso 1 1 calc R U . . .
C19 C 0.92790(9) 0.71187(10) 0.62342(6) 0.0356(4) Uani 1 1 d . . . . .
H19 H 0.961235 0.747846 0.626242 0.043 Uiso 1 1 calc R U . . .
C20 C 0.90294(9) 0.67883(9) 0.65664(6) 0.0295(4) Uani 1 1 d . . . . .
H20 H 0.920165 0.691767 0.681826 0.035 Uiso 1 1 calc R U . . .
C21 C 0.71392(9) 0.56236(9) 0.59455(5) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.69653(9) 0.60986(10) 0.56531(5) 0.0268(3) Uani 1 1 d . . . . .
H22 H 0.730586 0.640292 0.555439 0.032 Uiso 1 1 calc R U . . .
C23 C 0.62932(9) 0.61349(10) 0.55016(5) 0.0264(3) Uani 1 1 d . . . . .
C24 C 0.58123(9) 0.56742(9) 0.56426(5) 0.0260(3) Uani 1 1 d . . . . .
H24 H 0.536026 0.568923 0.553396 0.031 Uiso 1 1 calc R U . . .
C25 C 0.59598(9) 0.51833(9) 0.59394(5) 0.0250(3) Uani 1 1 d . . . . .
C26 C 0.66299(9) 0.51746(9) 0.60946(5) 0.0238(3) Uani 1 1 d . . . . .
C27 C 0.54238(9) 0.46546(10) 0.60777(5) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.53178(10) 0.47203(12) 0.65220(6) 0.0349(4) Uani 1 1 d . . . . .
H28A H 0.498640 0.436801 0.660557 0.052 Uiso 1 1 calc R U . . .
H28B H 0.514359 0.518827 0.658167 0.052 Uiso 1 1 calc R U . . .
H28C H 0.575604 0.464635 0.666124 0.052 Uiso 1 1 calc R U . . .
C29 C 0.47239(10) 0.47628(11) 0.58736(6) 0.0352(4) Uani 1 1 d . . . . .
H29A H 0.440314 0.440411 0.596194 0.053 Uiso 1 1 calc R U . . .
H29B H 0.477486 0.472637 0.558943 0.053 Uiso 1 1 calc R U . . .
H29C H 0.454664 0.522708 0.593896 0.053 Uiso 1 1 calc R U . . .
C30 C 0.56707(11) 0.39140(10) 0.59790(6) 0.0372(4) Uani 1 1 d . . . . .
H30A H 0.612345 0.383484 0.610067 0.056 Uiso 1 1 calc R U . . .
H30B H 0.570129 0.386403 0.569434 0.056 Uiso 1 1 calc R U . . .
H30C H 0.534510 0.357041 0.607906 0.056 Uiso 1 1 calc R U . . .
C31 C 0.61282(9) 0.66729(10) 0.51786(5) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.53585(10) 0.66849(12) 0.50681(6) 0.0359(4) Uani 1 1 d . . . . .
H32A H 0.527608 0.702718 0.485882 0.054 Uiso 1 1 calc R U . . .
H32B H 0.509420 0.681521 0.529795 0.054 Uiso 1 1 calc R U . . .
H32C H 0.521572 0.622000 0.497729 0.054 Uiso 1 1 calc R U . . .
C33 C 0.63336(12) 0.74050(11) 0.53107(6) 0.0401(5) Uani 1 1 d . . . . .
H33A H 0.623142 0.773915 0.509990 0.060 Uiso 1 1 calc R U . . .
H33B H 0.682589 0.741458 0.537384 0.060 Uiso 1 1 calc R U . . .
H33C H 0.607574 0.753268 0.554341 0.060 Uiso 1 1 calc R U . . .
C34 C 0.65213(11) 0.64720(13) 0.48095(6) 0.0418(5) Uani 1 1 d . . . . .
H34A H 0.638364 0.600200 0.472473 0.063 Uiso 1 1 calc R U . . .
H34B H 0.701514 0.647787 0.486838 0.063 Uiso 1 1 calc R U . . .
H34C H 0.641571 0.680812 0.460024 0.063 Uiso 1 1 calc R U . . .
K1 K 0.58901(2) 0.87363(2) 0.65819(2) 0.02336(7) Uani 1 1 d . . . . .
O3 O 0.61422(7) 0.83667(6) 0.73723(3) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.56709(6) 0.97116(6) 0.71893(3) 0.0252(2) Uani 1 1 d . . . . .
O5 O 0.69908(7) 0.80822(8) 0.62448(4) 0.0363(3) Uani 1 1 d . . . . .
O6 O 0.68549(7) 0.95261(8) 0.61401(4) 0.0336(3) Uani 1 1 d . . . . .
O7 O 0.48673(7) 0.76767(7) 0.64066(4) 0.0357(3) Uani 1 1 d . . . . .
O8 O 0.47307(6) 0.90383(7) 0.60934(4) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.61578(10) 0.72503(8) 0.67915(5) 0.0362(4) Uani 1 1 d . . . . .
N4 N 0.56001(8) 1.02236(8) 0.63680(4) 0.0262(3) Uani 1 1 d . . . . .
C35 C 0.64475(13) 0.72067(11) 0.71934(6) 0.0409(5) Uani 1 1 d . . . . .
H35A H 0.693575 0.734760 0.718899 0.049 Uiso 1 1 calc R U . . .
H35B H 0.642987 0.671378 0.728135 0.049 Uiso 1 1 calc R U . . .
C36 C 0.60834(11) 0.76561(10) 0.74867(6) 0.0341(4) Uani 1 1 d . . . . .
H36A H 0.559384 0.752157 0.749626 0.041 Uiso 1 1 calc R U . . .
H36B H 0.629166 0.758892 0.775077 0.041 Uiso 1 1 calc R U . . .
C37 C 0.59227(9) 0.88305(10) 0.76698(5) 0.0267(3) Uani 1 1 d . . . . .
H37A H 0.617847 0.873496 0.791735 0.032 Uiso 1 1 calc R U . . .
H37B H 0.542775 0.876260 0.771632 0.032 Uiso 1 1 calc R U . . .
C38 C 0.60518(9) 0.95629(10) 0.75400(5) 0.0289(4) Uani 1 1 d . . . . .
H38A H 0.591658 0.989244 0.774830 0.035 Uiso 1 1 calc R U . . .
H38B H 0.654731 0.962706 0.749375 0.035 Uiso 1 1 calc R U . . .
C39 C 0.57514(10) 1.04320(9) 0.70851(5) 0.0295(4) Uani 1 1 d . . . . .
H39A H 0.624187 1.053539 0.704308 0.035 Uiso 1 1 calc R U . . .
H39B H 0.559013 1.073422 0.729988 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53422(9) 1.05802(9) 0.67165(5) 0.0295(4) Uani 1 1 d . . . . .
H40A H 0.486115 1.043542 0.675604 0.035 Uiso 1 1 calc R U . . .
H40B H 0.534312 1.109086 0.666852 0.035 Uiso 1 1 calc R U . . .
C41 C 0.66666(13) 0.69788(12) 0.65172(7) 0.0469(6) Uani 1 1 d . . . . .
H41A H 0.643083 0.686848 0.626529 0.056 Uiso 1 1 calc R U . . .
H41B H 0.685794 0.653691 0.662374 0.056 Uiso 1 1 calc R U . . .
C42 C 0.72435(12) 0.74690(13) 0.64407(7) 0.0480(6) Uani 1 1 d . . . . .
H42A H 0.747045 0.760276 0.669153 0.058 Uiso 1 1 calc R U . . .
H42B H 0.758712 0.723451 0.627636 0.058 Uiso 1 1 calc R U . . .
C43 C 0.75393(11) 0.85024(13) 0.61154(7) 0.0460(5) Uani 1 1 d . . . . .
H43A H 0.784482 0.822200 0.594873 0.055 Uiso 1 1 calc R U . . .
H43B H 0.781128 0.867481 0.634346 0.055 Uiso 1 1 calc R U . . .
C44 C 0.72556(12) 0.91083(13) 0.58867(7) 0.0457(5) Uani 1 1 d . . . . .
H44A H 0.763481 0.939001 0.578021 0.055 Uiso 1 1 calc R U . . .
H44B H 0.696779 0.893705 0.566470 0.055 Uiso 1 1 calc R U . . .
C45 C 0.66288(11) 1.01498(11) 0.59506(6) 0.0386(4) Uani 1 1 d . . . . .
H45A H 0.633932 1.003284 0.571836 0.046 Uiso 1 1 calc R U . . .
H45B H 0.702837 1.042284 0.586243 0.046 Uiso 1 1 calc R U . . .
C46 C 0.62232(10) 1.05722(10) 0.62358(6) 0.0345(4) Uani 1 1 d . . . . .
H46A H 0.651918 1.067881 0.646704 0.041 Uiso 1 1 calc R U . . .
H46B H 0.609383 1.102217 0.611133 0.041 Uiso 1 1 calc R U . . .
C47 C 0.55291(14) 0.68331(11) 0.67632(7) 0.0463(5) Uani 1 1 d . . . . .
H47A H 0.524657 0.693175 0.699432 0.056 Uiso 1 1 calc R U . . .
H47B H 0.565329 0.633109 0.677077 0.056 Uiso 1 1 calc R U . . .
C48 C 0.51057(13) 0.69720(11) 0.63978(7) 0.0439(5) Uani 1 1 d . . . . .
H48A H 0.538702 0.689668 0.616345 0.053 Uiso 1 1 calc R U . . .
H48B H 0.471091 0.664679 0.638435 0.053 Uiso 1 1 calc R U . . .
C49 C 0.44505(11) 0.78284(12) 0.60718(6) 0.0396(5) Uani 1 1 d . . . . .
H49A H 0.406598 0.749132 0.605294 0.048 Uiso 1 1 calc R U . . .
H49B H 0.472438 0.778647 0.583201 0.048 Uiso 1 1 calc R U . . .
C50 C 0.41764(10) 0.85588(11) 0.61068(6) 0.0378(4) Uani 1 1 d . . . . .
H50A H 0.384642 0.865488 0.588941 0.045 Uiso 1 1 calc R U . . .
H50B H 0.393390 0.861125 0.635700 0.045 Uiso 1 1 calc R U . . .
C51 C 0.44893(10) 0.97425(11) 0.61145(6) 0.0361(4) Uani 1 1 d . . . . .
H51A H 0.428752 0.982761 0.637385 0.043 Uiso 1 1 calc R U . . .
H51B H 0.412833 0.982075 0.591130 0.043 Uiso 1 1 calc R U . . .
C52 C 0.50740(10) 1.02394(11) 0.60531(6) 0.0345(4) Uani 1 1 d . . . . .
H52A H 0.529277 1.012419 0.580208 0.041 Uiso 1 1 calc R U . . .
H52B H 0.488919 1.072036 0.603102 0.041 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.0521(12) . ?
Sb1 O2 2.0492(12) . ?
Sb1 N1 2.1361(14) . ?
Sb1 N2 2.1045(14) . ?
O1 C1 1.360(2) . ?
O2 C26 1.359(2) . ?
N1 C6 1.393(2) . ?
N1 C15 1.397(2) . ?
N2 C16 1.402(2) . ?
N2 C21 1.402(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.420(2) . ?
C2 C3 1.406(3) . ?
C2 C11 1.534(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.543(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C7 C8A 1.535(3) . ?
C7 C8B 1.698(14) . ?
C7 C9A 1.552(3) . ?
C7 C9B 1.446(13) . ?
C7 C10A 1.505(3) . ?
C7 C10B 1.519(13) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.526(3) . ?
C11 C13 1.540(3) . ?
C11 C14 1.542(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.433(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 C26 1.415(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(2) . ?
C23 C24 1.380(3) . ?
C23 C31 1.538(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(2) . ?
C25 C26 1.401(2) . ?
C25 C27 1.535(3) . ?
C27 C28 1.541(3) . ?
C27 C29 1.534(3) . ?
C27 C30 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.541(3) . ?
C31 C33 1.522(3) . ?
C31 C34 1.537(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
K1 O3 2.8239(12) . ?
K1 O4 2.8283(12) . ?
K1 O5 2.7564(13) . ?
K1 O6 2.8657(14) . ?
K1 O7 2.8972(15) . ?
K1 O8 2.8424(13) . ?
K1 N3 2.9735(16) . ?
K1 N4 2.9872(15) . ?
O3 C36 1.419(2) . ?
O3 C37 1.421(2) . ?
O4 C38 1.425(2) . ?
O4 C39 1.432(2) . ?
O5 C42 1.432(3) . ?
O5 C43 1.416(3) . ?
O6 C44 1.423(2) . ?
O6 C45 1.423(2) . ?
O7 C48 1.426(2) . ?
O7 C49 1.419(2) . ?
O8 C50 1.419(2) . ?
O8 C51 1.429(2) . ?
N3 C35 1.476(3) . ?
N3 C41 1.473(3) . ?
N3 C47 1.464(3) . ?
N4 C40 1.469(2) . ?
N4 C46 1.465(2) . ?
N4 C52 1.472(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.492(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.491(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.506(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

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
O1 Sb1 N1 76.49(5) . . ?
O1 Sb1 N2 126.68(5) . . ?
O2 Sb1 O1 87.75(5) . . ?
O2 Sb1 N1 130.93(5) . . ?
O2 Sb1 N2 77.28(5) . . ?
N2 Sb1 N1 76.08(6) . . ?
C1 O1 Sb1 117.18(10) . . ?
C26 O2 Sb1 116.12(11) . . ?
C6 N1 Sb1 115.40(10) . . ?
C6 N1 C15 127.44(14) . . ?
C15 N1 Sb1 113.61(11) . . ?
C16 N2 Sb1 113.46(11) . . ?
C16 N2 C21 123.97(14) . . ?
C21 N2 Sb1 114.31(11) . . ?
O1 C1 C2 121.65(15) . . ?
O1 C1 C6 117.33(14) . . ?
C2 C1 C6 121.02(15) . . ?
C1 C2 C3 117.40(16) . . ?
C1 C2 C11 120.90(16) . . ?
C3 C2 C11 121.69(16) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.21(17) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 118.10(16) . . ?
C3 C4 C7 122.47(17) . . ?
C5 C4 C7 119.43(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.32(16) . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 113.12(14) . . ?
N1 C6 C5 128.04(15) . . ?
C5 C6 C1 118.81(16) . . ?
C4 C7 C8B 110.0(7) . . ?
C4 C7 C9A 111.62(18) . . ?
C8A C7 C4 109.17(17) . . ?
C8A C7 C9A 106.4(2) . . ?
C9B C7 C4 116.5(8) . . ?
C9B C7 C8B 103.9(9) . . ?
C9B C7 C10B 115.5(11) . . ?
C10A C7 C4 110.37(17) . . ?
C10A C7 C8A 110.4(2) . . ?
C10A C7 C9A 108.8(2) . . ?
C10B C7 C4 109.9(8) . . ?
C10B C7 C8B 99.4(10) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C2 C11 C13 110.59(16) . . ?
C2 C11 C14 111.96(17) . . ?
C12 C11 C2 109.65(16) . . ?
C12 C11 C13 110.24(18) . . ?
C12 C11 C14 106.57(18) . . ?
C13 C11 C14 107.75(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 114.18(15) . . ?
C20 C15 N1 127.09(17) . . ?
C20 C15 C16 118.70(16) . . ?
N2 C16 C15 115.68(14) . . ?
C17 C16 N2 124.71(17) . . ?
C17 C16 C15 119.56(17) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.16(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.25(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.68(19) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.57(19) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C26 113.65(14) . . ?
C22 C21 N2 126.71(16) . . ?
C22 C21 C26 119.54(16) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.78(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C31 118.60(16) . . ?
C24 C23 C22 118.47(16) . . ?
C24 C23 C31 122.91(16) . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.13(16) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C27 122.02(16) . . ?
C26 C25 C24 117.15(16) . . ?
C26 C25 C27 120.78(15) . . ?
O2 C26 C21 116.91(15) . . ?
O2 C26 C25 122.23(16) . . ?
C25 C26 C21 120.86(15) . . ?
C25 C27 C28 110.79(15) . . ?
C29 C27 C25 112.12(15) . . ?
C29 C27 C28 107.50(16) . . ?
C29 C27 C30 107.75(16) . . ?
C30 C27 C25 108.73(15) . . ?
C30 C27 C28 109.89(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 111.99(16) . . ?
C33 C31 C23 110.64(15) . . ?
C33 C31 C32 107.96(16) . . ?
C33 C31 C34 109.90(18) . . ?
C34 C31 C23 108.70(15) . . ?
C34 C31 C32 107.61(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 K1 O4 59.32(4) . . ?
O3 K1 O6 122.12(4) . . ?
O3 K1 O7 97.38(4) . . ?
O3 K1 O8 137.15(4) . . ?
O3 K1 N3 60.30(4) . . ?
O3 K1 N4 120.03(4) . . ?
O4 K1 O6 98.59(4) . . ?
O4 K1 O7 119.93(4) . . ?
O4 K1 O8 99.58(4) . . ?
O4 K1 N3 118.80(4) . . ?
O4 K1 N4 61.39(4) . . ?
O5 K1 O3 99.42(4) . . ?
O5 K1 O4 137.39(4) . . ?
O5 K1 O6 59.60(4) . . ?
O5 K1 O7 97.77(4) . . ?
O5 K1 O8 117.65(4) . . ?
O5 K1 N3 62.13(5) . . ?
O5 K1 N4 118.36(4) . . ?
O6 K1 O7 135.75(4) . . ?
O6 K1 N3 121.08(5) . . ?
O6 K1 N4 59.52(4) . . ?
O7 K1 N3 59.90(5) . . ?
O7 K1 N4 119.27(4) . . ?
O8 K1 O6 96.13(4) . . ?
O8 K1 O7 58.96(4) . . ?
O8 K1 N3 117.98(5) . . ?
O8 K1 N4 61.22(4) . . ?
N3 K1 N4 179.16(5) . . ?
C36 O3 K1 119.30(10) . . ?
C36 O3 C37 111.92(14) . . ?
C37 O3 K1 118.57(10) . . ?
C38 O4 K1 113.64(10) . . ?
C38 O4 C39 110.05(13) . . ?
C39 O4 K1 115.65(10) . . ?
C42 O5 K1 116.09(12) . . ?
C43 O5 K1 118.21(12) . . ?
C43 O5 C42 110.81(17) . . ?
C44 O6 K1 113.52(13) . . ?
C45 O6 K1 118.71(11) . . ?
C45 O6 C44 111.28(16) . . ?
C48 O7 K1 116.21(12) . . ?
C49 O7 K1 113.85(12) . . ?
C49 O7 C48 110.96(15) . . ?
C50 O8 K1 116.58(11) . . ?
C50 O8 C51 110.80(14) . . ?
C51 O8 K1 114.89(10) . . ?
C35 N3 K1 109.86(11) . . ?
C41 N3 K1 107.51(12) . . ?
C41 N3 C35 108.74(17) . . ?
C47 N3 K1 111.22(12) . . ?
C47 N3 C35 109.57(18) . . ?
C47 N3 C41 109.88(18) . . ?
C40 N4 K1 108.04(10) . . ?
C40 N4 C52 109.73(14) . . ?
C46 N4 K1 110.74(10) . . ?
C46 N4 C40 109.77(15) . . ?
C46 N4 C52 109.63(15) . . ?
C52 N4 K1 108.91(11) . . ?
N3 C35 H35A 108.7 . . ?
N3 C35 H35B 108.7 . . ?
N3 C35 C36 114.14(17) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
O3 C36 C35 108.70(16) . . ?
O3 C36 H36A 109.9 . . ?
O3 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O3 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
O3 C37 C38 108.55(14) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O4 C38 C37 110.41(14) . . ?
O4 C38 H38A 109.6 . . ?
O4 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
O4 C39 C40 109.28(14) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
N4 C40 C39 113.97(14) . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N3 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
N3 C41 C42 114.23(18) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
O5 C42 C41 110.02(17) . . ?
O5 C42 H42A 109.7 . . ?
O5 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O5 C43 H43A 109.8 . . ?
O5 C43 H43B 109.8 . . ?
O5 C43 C44 109.17(17) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
O6 C44 C43 108.59(17) . . ?
O6 C44 H44A 110.0 . . ?
O6 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O6 C45 H45A 110.0 . . ?
O6 C45 H45B 110.0 . . ?
O6 C45 C46 108.55(16) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
N4 C46 C45 113.95(17) . . ?
N4 C46 H46A 108.8 . . ?
N4 C46 H46B 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N3 C47 H47A 108.8 . . ?
N3 C47 H47B 108.8 . . ?
N3 C47 C48 113.77(19) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
O7 C48 C47 108.83(17) . . ?
O7 C48 H48A 109.9 . . ?
O7 C48 H48B 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O7 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
O7 C49 C50 108.97(16) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
O8 C50 C49 109.00(16) . . ?
O8 C50 H50A 109.9 . . ?
O8 C50 H50B 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O8 C51 H51A 109.7 . . ?
O8 C51 H51B 109.7 . . ?
O8 C51 C52 109.70(15) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
N4 C52 C51 113.89(16) . . ?
N4 C52 H52A 108.8 . . ?
N4 C52 H52B 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?

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
Sb1 O1 C1 C2 -173.46(12) . . . . ?
Sb1 O1 C1 C6 7.53(18) . . . . ?
Sb1 O2 C26 C21 9.85(19) . . . . ?
Sb1 O2 C26 C25 -169.47(12) . . . . ?
Sb1 N1 C6 C1 -1.94(17) . . . . ?
Sb1 N1 C6 C5 -179.73(14) . . . . ?
Sb1 N1 C15 C16 18.27(17) . . . . ?
Sb1 N1 C15 C20 -160.07(14) . . . . ?
Sb1 N2 C16 C15 -20.35(18) . . . . ?
Sb1 N2 C16 C17 157.14(14) . . . . ?
Sb1 N2 C21 C22 166.87(14) . . . . ?
Sb1 N2 C21 C26 -9.52(19) . . . . ?
O1 C1 C2 C3 -176.11(16) . . . . ?
O1 C1 C2 C11 3.1(3) . . . . ?
O1 C1 C6 N1 -3.5(2) . . . . ?
O1 C1 C6 C5 174.55(15) . . . . ?
N1 C15 C16 N2 1.2(2) . . . . ?
N1 C15 C16 C17 -176.45(15) . . . . ?
N1 C15 C20 C19 178.51(16) . . . . ?
N2 C16 C17 C18 179.42(16) . . . . ?
N2 C21 C22 C23 -176.73(17) . . . . ?
N2 C21 C26 O2 0.0(2) . . . . ?
N2 C21 C26 C25 179.39(15) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C11 C12 59.3(2) . . . . ?
C1 C2 C11 C13 -62.5(2) . . . . ?
C1 C2 C11 C14 177.36(18) . . . . ?
C2 C1 C6 N1 177.52(15) . . . . ?
C2 C1 C6 C5 -4.5(2) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C7 177.39(18) . . . . ?
C3 C2 C11 C12 -121.55(19) . . . . ?
C3 C2 C11 C13 116.7(2) . . . . ?
C3 C2 C11 C14 -3.5(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C7 C8A -119.3(2) . . . . ?
C3 C4 C7 C8B 177.3(8) . . . . ?
C3 C4 C7 C9A -2.0(3) . . . . ?
C3 C4 C7 C9B -64.9(10) . . . . ?
C3 C4 C7 C10A 119.1(2) . . . . ?
C3 C4 C7 C10B 68.8(11) . . . . ?
C4 C5 C6 N1 -179.56(16) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C5 C4 C7 C8A 60.2(2) . . . . ?
C5 C4 C7 C8B -3.2(8) . . . . ?
C5 C4 C7 C9A 177.49(19) . . . . ?
C5 C4 C7 C9B 114.6(9) . . . . ?
C5 C4 C7 C10A -61.4(3) . . . . ?
C5 C4 C7 C10B -111.7(10) . . . . ?
C6 N1 C15 C16 -139.26(16) . . . . ?
C6 N1 C15 C20 42.4(3) . . . . ?
C6 C1 C2 C3 2.9(2) . . . . ?
C6 C1 C2 C11 -177.95(16) . . . . ?
C7 C4 C5 C6 -179.09(16) . . . . ?
C11 C2 C3 C4 -178.70(18) . . . . ?
C15 N1 C6 C1 155.25(16) . . . . ?
C15 N1 C6 C5 -22.5(3) . . . . ?
C15 C16 C17 C18 -3.2(3) . . . . ?
C16 N2 C21 C22 20.6(3) . . . . ?
C16 N2 C21 C26 -155.74(16) . . . . ?
C16 C15 C20 C19 0.2(2) . . . . ?
C16 C17 C18 C19 2.0(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C20 C15 C16 N2 179.67(15) . . . . ?
C20 C15 C16 C17 2.0(2) . . . . ?
C21 N2 C16 C15 126.11(17) . . . . ?
C21 N2 C16 C17 -56.4(2) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C21 C22 C23 C31 179.81(16) . . . . ?
C22 C21 C26 O2 -176.62(15) . . . . ?
C22 C21 C26 C25 2.7(3) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C23 C31 C32 -175.48(16) . . . . ?
C22 C23 C31 C33 -55.0(2) . . . . ?
C22 C23 C31 C34 65.8(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C24 C25 C27 -177.17(16) . . . . ?
C24 C23 C31 C32 6.1(2) . . . . ?
C24 C23 C31 C33 126.61(19) . . . . ?
C24 C23 C31 C34 -112.6(2) . . . . ?
C24 C25 C26 O2 176.80(15) . . . . ?
C24 C25 C26 C21 -2.5(2) . . . . ?
C24 C25 C27 C28 -123.51(18) . . . . ?
C24 C25 C27 C29 -3.4(2) . . . . ?
C24 C25 C27 C30 115.62(18) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C26 C25 C27 C28 59.2(2) . . . . ?
C26 C25 C27 C29 179.35(16) . . . . ?
C26 C25 C27 C30 -61.6(2) . . . . ?
C27 C25 C26 O2 -5.8(2) . . . . ?
C27 C25 C26 C21 174.87(16) . . . . ?
C31 C23 C24 C25 -179.67(16) . . . . ?
K1 O3 C36 C35 45.97(19) . . . . ?
K1 O3 C37 C38 -39.34(16) . . . . ?
K1 O4 C38 C37 -53.40(16) . . . . ?
K1 O4 C39 C40 49.97(16) . . . . ?
K1 O5 C42 C41 50.6(2) . . . . ?
K1 O5 C43 C44 -46.7(2) . . . . ?
K1 O6 C44 C43 -49.0(2) . . . . ?
K1 O6 C45 C46 46.6(2) . . . . ?
K1 O7 C48 C47 49.3(2) . . . . ?
K1 O7 C49 C50 -50.2(2) . . . . ?
K1 O8 C50 C49 -47.77(19) . . . . ?
K1 O8 C51 C52 51.76(18) . . . . ?
K1 N3 C35 C36 45.1(2) . . . . ?
K1 N3 C41 C42 42.9(2) . . . . ?
K1 N3 C47 C48 44.9(2) . . . . ?
K1 N4 C40 C39 45.91(17) . . . . ?
K1 N4 C46 C45 45.74(19) . . . . ?
K1 N4 C52 C51 43.55(18) . . . . ?
O3 C37 C38 O4 61.20(18) . . . . ?
O4 C39 C40 N4 -66.9(2) . . . . ?
O5 C43 C44 O6 63.2(2) . . . . ?
O6 C45 C46 N4 -62.6(2) . . . . ?
O7 C49 C50 O8 65.4(2) . . . . ?
O8 C51 C52 N4 -66.4(2) . . . . ?
N3 C35 C36 O3 -61.7(2) . . . . ?
N3 C41 C42 O5 -65.0(2) . . . . ?
N3 C47 C48 O7 -64.5(3) . . . . ?
C35 N3 C41 C42 -76.0(2) . . . . ?
C35 N3 C47 C48 166.54(18) . . . . ?
C36 O3 C37 C38 175.60(15) . . . . ?
C37 O3 C36 C35 -169.26(15) . . . . ?
C38 O4 C39 C40 -179.58(14) . . . . ?
C39 O4 C38 C37 175.09(14) . . . . ?
C40 N4 C46 C45 164.95(16) . . . . ?
C40 N4 C52 C51 -74.5(2) . . . . ?
C41 N3 C35 C36 162.49(19) . . . . ?
C41 N3 C47 C48 -74.0(2) . . . . ?
C42 O5 C43 C44 175.79(17) . . . . ?
C43 O5 C42 C41 -170.86(17) . . . . ?
C44 O6 C45 C46 -178.80(18) . . . . ?
C45 O6 C44 C43 173.95(18) . . . . ?
C46 N4 C40 C39 -74.95(19) . . . . ?
C46 N4 C52 C51 164.86(16) . . . . ?
C47 N3 C35 C36 -77.4(2) . . . . ?
C47 N3 C41 C42 164.12(18) . . . . ?
C48 O7 C49 C50 176.44(18) . . . . ?
C49 O7 C48 C47 -178.59(19) . . . . ?
C50 O8 C51 C52 -173.50(16) . . . . ?
C51 O8 C50 C49 178.33(16) . . . . ?
C52 N4 C40 C39 164.52(16) . . . . ?
C52 N4 C46 C45 -74.5(2) . . . . ?

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 0.000 0.140 0.250 72.3 0.0 ?
2 0.112 0.388 0.000 1384.4 259.7 '5 C7H8'
3 -0.539 -0.039 0.500 1384.4 259.7 '5 C7H8'
4 0.000 0.860 0.750 72.3 0.0 ?
5 0.500 0.360 0.750 72.3 0.0 ?
6 0.500 0.640 0.250 72.3 0.0 ?

####################################################################### 
# 
# 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_mo_2026_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448033'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-06-28
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    red
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C85
 1.14 with sigma of 0.02
 C85-C86
 1.46 with sigma of 0.02
 N6-C86
 2.59 with sigma of 0.04
3. Others
 Fixed Sof: N6(0.5) C85(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C65(H65), C17(H17), C20(H20), C82(H82), C5(H5), C67(H67), C58(H58), C81(H81),
 C3(H3), C47(H47), C60(H60), C26(H26), C24(H24), C59(H59), C61(H61), C45(H45),
 C78(H78), C19(H19), C39(H39), C38(H38), C80(H80), C40(H40), C18(H18), C79(H79),
  C37(H37), C41(H41)
4.b Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C75(H75A,H75B,
 H75C), C49(H49A,H49B,H49C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C51(H51A,
 H51B,H51C), C74(H74A,H74B,H74C), C69(H69A,H69B,H69C), C53(H53A,H53B,H53C),
 C13(H13A,H13B,H13C), C50(H50A,H50B,H50C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C55(H55A,H55B,H55C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C33(H33A,
 H33B,H33C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C),
 C70(H70A,H70B,H70C), C84(H84A,H84B,H84C), C54(H54A,H54B,H54C), C86(H86A,H86B,
 H86C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C170 H205 As4 Fe4 N11 O16'
_chemical_formula_moiety         '4(C41 H49 As Fe N2 O4), 3(C2 H3 N)'
_chemical_formula_weight         3181.52
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1002(7)
_cell_length_b                   24.3068(19)
_cell_length_c                   29.174(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.710(2)
_cell_angle_gamma                90
_cell_volume                     7870.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9381
_cell_measurement_theta_min      2.256
_cell_measurement_theta_max      32.570
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 'from acetonitrile.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.6913.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.909
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            153146
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         32.595
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26489
_reflns_number_gt                22520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+3.9605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         26489
_refine_ls_number_parameters     963
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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_
_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
As2 As 0.79630(2) 0.23960(2) 0.74907(2) 0.00781(3) Uani 1 1 d . . . . .
As1 As 0.64471(2) 0.21760(2) 1.00095(2) 0.00880(3) Uani 1 1 d . . . . .
Fe2 Fe 0.88304(2) 0.22791(2) 0.82124(2) 0.00932(4) Uani 1 1 d . . . . .
Fe1 Fe 0.55750(2) 0.21877(2) 1.07232(2) 0.01126(4) Uani 1 1 d . . . . .
O5 O 0.79759(9) 0.17447(4) 0.71631(3) 0.01306(18) Uani 1 1 d . . . . .
O1 O 0.50930(9) 0.20388(4) 0.96430(3) 0.01262(18) Uani 1 1 d . . . . .
O6 O 0.92759(9) 0.25630(4) 0.71240(3) 0.01194(18) Uani 1 1 d . . . . .
O2 O 0.63544(9) 0.28791(4) 0.97718(4) 0.01466(19) Uani 1 1 d . . . . .
N3 N 0.62557(10) 0.22894(5) 0.74904(4) 0.0099(2) Uani 1 1 d . . . . .
O7 O 0.99663(11) 0.12593(5) 0.79191(4) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.69268(10) 0.14660(5) 0.98066(4) 0.0112(2) Uani 1 1 d . . . . .
O8 O 1.09024(10) 0.29665(5) 0.79997(4) 0.0235(2) Uani 1 1 d . . . . .
N4 N 0.75465(10) 0.31387(5) 0.73944(4) 0.0107(2) Uani 1 1 d . . . . .
N2 N 0.81403(10) 0.23140(5) 1.00359(4) 0.0118(2) Uani 1 1 d . . . . .
O4 O 0.36371(12) 0.28941(6) 1.03857(5) 0.0323(3) Uani 1 1 d . . . . .
O3 O 0.42429(14) 0.11931(6) 1.04898(5) 0.0390(3) Uani 1 1 d . . . . .
C63 C 0.92585(11) 0.30826(5) 0.69496(4) 0.0096(2) Uani 1 1 d . . . . .
C57 C 0.63562(11) 0.32579(5) 0.75074(4) 0.0100(2) Uani 1 1 d . . . . .
C62 C 0.83011(11) 0.34185(5) 0.70934(4) 0.0093(2) Uani 1 1 d . . . . .
C16 C 0.88345(12) 0.18372(5) 1.00047(4) 0.0109(2) Uani 1 1 d . . . . .
C15 C 0.81586(12) 0.13634(6) 0.98813(4) 0.0113(2) Uani 1 1 d . . . . .
C42 C 0.58889(12) 0.17967(5) 0.72831(4) 0.0099(2) Uani 1 1 d . . . . .
C21 C 0.84401(12) 0.28574(5) 0.99268(4) 0.0119(2) Uani 1 1 d . . . . .
C65 C 0.99334(12) 0.38063(5) 0.64631(4) 0.0115(2) Uani 1 1 d . . . . .
H65 H 1.049585 0.394515 0.624931 0.014 Uiso 1 1 calc R U . . .
C56 C 0.56228(12) 0.27818(5) 0.75504(4) 0.0101(2) Uani 1 1 d . . . . .
C2 C 0.62448(12) 0.12785(5) 0.94283(4) 0.0104(2) Uani 1 1 d . . . . .
C1 C 0.52307(12) 0.16118(5) 0.93461(4) 0.0104(2) Uani 1 1 d . . . . .
C17 C 1.00695(12) 0.17852(6) 1.00898(5) 0.0137(2) Uani 1 1 d . . . . .
H17 H 1.053327 0.209864 1.017391 0.016 Uiso 1 1 calc R U . . .
C22 C 0.74176(12) 0.31640(6) 0.97877(5) 0.0129(2) Uani 1 1 d . . . . .
C20 C 0.87168(13) 0.08527(6) 0.98559(5) 0.0140(2) Uani 1 1 d . . . . .
H20 H 0.825627 0.053379 0.978492 0.017 Uiso 1 1 calc R U . . .
C82 C 0.72926(13) 0.26135(6) 0.85295(5) 0.0156(3) Uani 1 1 d . . . . .
H82 H 0.667180 0.281810 0.838102 0.019 Uiso 1 1 calc R U . . .
C5 C 0.47438(12) 0.10802(6) 0.86835(4) 0.0121(2) Uani 1 1 d . . . . .
H5 H 0.422398 0.100486 0.843005 0.015 Uiso 1 1 calc R U . . .
C67 C 0.81589(12) 0.39442(5) 0.69145(5) 0.0110(2) Uani 1 1 d . . . . .
H67 H 0.750719 0.416833 0.700986 0.013 Uiso 1 1 calc R U . . .
C64 C 1.01006(11) 0.32698(5) 0.66347(4) 0.0101(2) Uani 1 1 d . . . . .
C58 C 0.58939(12) 0.37753(6) 0.76052(5) 0.0140(2) Uani 1 1 d . . . . .
H58 H 0.639647 0.409097 0.758957 0.017 Uiso 1 1 calc R U . . .
C81 C 0.73195(13) 0.20306(7) 0.85831(5) 0.0183(3) Uani 1 1 d . . . . .
H81 H 0.673243 0.177709 0.847278 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65043(12) 0.08473(5) 0.91322(4) 0.0114(2) Uani 1 1 d . . . . .
H3 H 0.719011 0.062189 0.918741 0.014 Uiso 1 1 calc R U . . .
C43 C 0.68734(12) 0.15040(5) 0.71054(4) 0.0109(2) Uani 1 1 d . . . . .
C46 C 0.45286(12) 0.11059(6) 0.69798(4) 0.0122(2) Uani 1 1 d . . . . .
C47 C 0.47225(12) 0.15951(5) 0.72228(4) 0.0108(2) Uani 1 1 d . . . . .
H47 H 0.405921 0.178951 0.734666 0.013 Uiso 1 1 calc R U . . .
C23 C 0.75075(13) 0.37158(6) 0.96591(5) 0.0144(2) Uani 1 1 d . . . . .
C60 C 0.39568(13) 0.33691(6) 0.77540(5) 0.0159(3) Uani 1 1 d . . . . .
H60 H 0.313212 0.340981 0.783042 0.019 Uiso 1 1 calc R U . . .
C26 C 0.95669(12) 0.31015(6) 0.99301(5) 0.0133(2) Uani 1 1 d . . . . .
H26 H 1.025151 0.289917 1.003230 0.016 Uiso 1 1 calc R U . . .
C24 C 0.86728(13) 0.39415(6) 0.96569(5) 0.0157(3) Uani 1 1 d . . . . .
H24 H 0.876381 0.431389 0.956478 0.019 Uiso 1 1 calc R U . . .
C72 C 1.11240(12) 0.28960(6) 0.64754(5) 0.0121(2) Uani 1 1 d . . . . .
C59 C 0.46857(13) 0.38290(6) 0.77266(5) 0.0168(3) Uani 1 1 d . . . . .
H59 H 0.436403 0.418261 0.779052 0.020 Uiso 1 1 calc R U . . .
C77 C 1.00792(13) 0.26993(6) 0.80685(5) 0.0152(3) Uani 1 1 d . . . . .
C76 C 0.95158(13) 0.16577(6) 0.80249(5) 0.0152(3) Uani 1 1 d . . . . .
C66 C 0.89786(12) 0.41433(5) 0.65931(4) 0.0112(2) Uani 1 1 d . . . . .
C4 C 0.57516(12) 0.07459(5) 0.87521(4) 0.0115(2) Uani 1 1 d . . . . .
C61 C 0.44228(12) 0.28440(6) 0.76701(5) 0.0126(2) Uani 1 1 d . . . . .
H61 H 0.391840 0.252995 0.769502 0.015 Uiso 1 1 calc R U . . .
C45 C 0.55254(13) 0.08320(6) 0.68035(5) 0.0142(2) Uani 1 1 d . . . . .
H45 H 0.538929 0.050177 0.663658 0.017 Uiso 1 1 calc R U . . .
C48 C 0.32561(13) 0.08791(6) 0.68879(5) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.33790(12) 0.19013(6) 0.88851(5) 0.0128(2) Uani 1 1 d . . . . .
C78 C 0.83451(14) 0.28356(7) 0.87345(5) 0.0194(3) Uani 1 1 d . . . . .
H78 H 0.855912 0.321380 0.874577 0.023 Uiso 1 1 calc R U . . .
C36 C 0.44054(14) 0.26219(7) 1.05082(5) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.44631(11) 0.15237(5) 0.89724(4) 0.0106(2) Uani 1 1 d . . . . .
C73 C 1.19892(13) 0.31966(6) 0.61560(5) 0.0164(3) Uani 1 1 d . . . . .
H73A H 1.154323 0.333202 0.588686 0.025 Uiso 1 1 calc R U . . .
H73B H 1.262072 0.294241 0.605771 0.025 Uiso 1 1 calc R U . . .
H73C H 1.235714 0.350772 0.631916 0.025 Uiso 1 1 calc R U . . .
C25 C 0.96991(13) 0.36477(6) 0.97825(5) 0.0140(2) Uani 1 1 d . . . . .
C35 C 0.47764(15) 0.15804(7) 1.05770(5) 0.0212(3) Uani 1 1 d . . . . .
C19 C 0.99580(13) 0.08097(6) 0.99351(5) 0.0148(3) Uani 1 1 d . . . . .
H19 H 1.034574 0.046286 0.990911 0.018 Uiso 1 1 calc R U . . .
C27 C 1.09676(13) 0.38964(6) 0.97689(5) 0.0167(3) Uani 1 1 d . . . . .
C52 C 0.77718(13) 0.07107(6) 0.66359(5) 0.0167(3) Uani 1 1 d . . . . .
C39 C 0.70724(14) 0.25776(7) 1.10258(5) 0.0220(3) Uani 1 1 d . . . . .
H39 H 0.763589 0.279944 1.086755 0.026 Uiso 1 1 calc R U . . .
C44 C 0.67160(12) 0.10154(6) 0.68579(5) 0.0128(2) Uani 1 1 d . . . . .
C11 C 0.60967(13) 0.02893(6) 0.84159(5) 0.0148(3) Uani 1 1 d . . . . .
C8 C 0.26958(14) 0.17454(6) 0.84441(5) 0.0189(3) Uani 1 1 d . . . . .
H8A H 0.238560 0.136948 0.847119 0.028 Uiso 1 1 calc R U . . .
H8B H 0.324269 0.176661 0.818353 0.028 Uiso 1 1 calc R U . . .
H8C H 0.202248 0.200045 0.839557 0.028 Uiso 1 1 calc R U . . .
C68 C 0.87756(13) 0.47173(6) 0.63891(5) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.51497(15) 0.02100(7) 0.80345(5) 0.0223(3) Uani 1 1 d . . . . .
H12A H 0.540107 -0.008927 0.783187 0.033 Uiso 1 1 calc R U . . .
H12B H 0.507015 0.055074 0.785712 0.033 Uiso 1 1 calc R U . . .
H12C H 0.437278 0.011778 0.817067 0.033 Uiso 1 1 calc R U . . .
C38 C 0.71546(14) 0.20001(8) 1.10923(5) 0.0231(3) Uani 1 1 d . . . . .
H38 H 0.777873 0.176663 1.098659 0.028 Uiso 1 1 calc R U . . .
C75 C 1.05894(13) 0.23976(6) 0.62179(5) 0.0177(3) Uani 1 1 d . . . . .
H75A H 1.007925 0.218606 0.642552 0.027 Uiso 1 1 calc R U . . .
H75B H 1.124410 0.216333 0.610831 0.027 Uiso 1 1 calc R U . . .
H75C H 1.010479 0.252635 0.595615 0.027 Uiso 1 1 calc R U . . .
C80 C 0.83910(15) 0.18998(7) 0.88328(5) 0.0228(3) Uani 1 1 d . . . . .
H80 H 0.863465 0.154118 0.892436 0.027 Uiso 1 1 calc R U . . .
C49 C 0.32266(15) 0.02495(6) 0.69367(6) 0.0224(3) Uani 1 1 d . . . . .
H49A H 0.373429 0.008293 0.670186 0.034 Uiso 1 1 calc R U . . .
H49B H 0.239649 0.011865 0.689795 0.034 Uiso 1 1 calc R U . . .
H49C H 0.353031 0.014546 0.724142 0.034 Uiso 1 1 calc R U . . .
C10 C 0.37910(14) 0.25027(6) 0.88401(5) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.438284 0.253167 0.859478 0.026 Uiso 1 1 calc R U . . .
H10B H 0.415834 0.262407 0.913008 0.026 Uiso 1 1 calc R U . . .
H10C H 0.309437 0.273574 0.876675 0.026 Uiso 1 1 calc R U . . .
C31 C 0.63938(14) 0.40548(6) 0.95178(6) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.72912(15) 0.04428(7) 0.81865(6) 0.0232(3) Uani 1 1 d . . . . .
H14A H 0.717378 0.077241 0.799774 0.035 Uiso 1 1 calc R U . . .
H14B H 0.755559 0.013758 0.799268 0.035 Uiso 1 1 calc R U . . .
H14C H 0.790505 0.051614 0.842298 0.035 Uiso 1 1 calc R U . . .
C51 C 0.28774(16) 0.10322(8) 0.63964(6) 0.0266(3) Uani 1 1 d . . . . .
H51A H 0.289047 0.143322 0.636176 0.040 Uiso 1 1 calc R U . . .
H51B H 0.206132 0.089535 0.633387 0.040 Uiso 1 1 calc R U . . .
H51C H 0.343851 0.086594 0.617982 0.040 Uiso 1 1 calc R U . . .
C40 C 0.60045(15) 0.27662(8) 1.12363(6) 0.0264(4) Uani 1 1 d . . . . .
H40 H 0.573208 0.313654 1.124537 0.032 Uiso 1 1 calc R U . . .
C74 C 1.18759(13) 0.26952(7) 0.68911(5) 0.0184(3) Uani 1 1 d . . . . .
H74A H 1.222314 0.301279 0.705202 0.028 Uiso 1 1 calc R U . . .
H74B H 1.252506 0.245526 0.678522 0.028 Uiso 1 1 calc R U . . .
H74C H 1.135695 0.249016 0.709996 0.028 Uiso 1 1 calc R U . . .
C18 C 1.06216(12) 0.12716(6) 1.00512(5) 0.0142(2) Uani 1 1 d . . . . .
H18 H 1.146422 0.123897 1.010548 0.017 Uiso 1 1 calc R U . . .
C69 C 0.98251(16) 0.49029(7) 0.60915(6) 0.0246(3) Uani 1 1 d . . . . .
H69A H 0.967560 0.527801 0.598148 0.037 Uiso 1 1 calc R U . . .
H69B H 0.989895 0.465423 0.582895 0.037 Uiso 1 1 calc R U . . .
H69C H 1.057313 0.489552 0.627338 0.037 Uiso 1 1 calc R U . . .
C53 C 0.88127(15) 0.06238(7) 0.69782(6) 0.0237(3) Uani 1 1 d . . . . .
H53A H 0.915265 0.098109 0.706630 0.035 Uiso 1 1 calc R U . . .
H53B H 0.943803 0.039869 0.683600 0.035 Uiso 1 1 calc R U . . .
H53C H 0.851312 0.043587 0.725131 0.035 Uiso 1 1 calc R U . . .
C13 C 0.62447(16) -0.02602(6) 0.86716(6) 0.0234(3) Uani 1 1 d . . . . .
H13A H 0.644195 -0.055106 0.845228 0.035 Uiso 1 1 calc R U . . .
H13B H 0.549093 -0.035214 0.882531 0.035 Uiso 1 1 calc R U . . .
H13C H 0.689544 -0.022777 0.890004 0.035 Uiso 1 1 calc R U . . .
C50 C 0.23323(14) 0.11106(7) 0.72214(6) 0.0224(3) Uani 1 1 d . . . . .
H50A H 0.258824 0.102846 0.753669 0.034 Uiso 1 1 calc R U . . .
H50B H 0.154496 0.094170 0.716011 0.034 Uiso 1 1 calc R U . . .
H50C H 0.227187 0.150991 0.718092 0.034 Uiso 1 1 calc R U . . .
C28 C 1.17953(15) 0.35250(8) 0.94841(7) 0.0287(4) Uani 1 1 d . . . . .
H28A H 1.146337 0.348858 0.917276 0.043 Uiso 1 1 calc R U . . .
H28B H 1.184912 0.316096 0.962719 0.043 Uiso 1 1 calc R U . . .
H28C H 1.260060 0.368914 0.947102 0.043 Uiso 1 1 calc R U . . .
C79 C 0.90307(14) 0.23890(8) 0.89220(5) 0.0222(3) Uani 1 1 d . . . . .
H79 H 0.978333 0.241756 0.907877 0.027 Uiso 1 1 calc R U . . .
C32 C 0.58143(16) 0.38104(7) 0.90811(7) 0.0280(4) Uani 1 1 d . . . . .
H32A H 0.508172 0.401654 0.900250 0.042 Uiso 1 1 calc R U . . .
H32B H 0.560848 0.342385 0.913495 0.042 Uiso 1 1 calc R U . . .
H32C H 0.638377 0.383507 0.882793 0.042 Uiso 1 1 calc R U . . .
C55 C 0.82333(16) 0.10514(8) 0.62302(6) 0.0266(3) Uani 1 1 d . . . . .
H55A H 0.758661 0.109393 0.600121 0.040 Uiso 1 1 calc R U . . .
H55B H 0.891829 0.086252 0.609141 0.040 Uiso 1 1 calc R U . . .
H55C H 0.848927 0.141487 0.633934 0.040 Uiso 1 1 calc R U . . .
C30 C 1.09754(15) 0.44696(7) 0.95507(6) 0.0246(3) Uani 1 1 d . . . . .
H30A H 1.049726 0.472211 0.973684 0.037 Uiso 1 1 calc R U . . .
H30B H 1.062785 0.444929 0.924070 0.037 Uiso 1 1 calc R U . . .
H30C H 1.180606 0.460425 0.953488 0.037 Uiso 1 1 calc R U . . .
C34 C 0.54802(16) 0.40545(7) 0.99093(7) 0.0294(4) Uani 1 1 d . . . . .
H34A H 0.521802 0.367655 0.996921 0.044 Uiso 1 1 calc R U . . .
H34B H 0.478152 0.427926 0.982169 0.044 Uiso 1 1 calc R U . . .
H34C H 0.585845 0.420738 1.018655 0.044 Uiso 1 1 calc R U . . .
C33 C 0.67189(16) 0.46556(7) 0.94159(7) 0.0286(4) Uani 1 1 d . . . . .
H33A H 0.598735 0.485924 0.933132 0.043 Uiso 1 1 calc R U . . .
H33B H 0.728846 0.466894 0.916216 0.043 Uiso 1 1 calc R U . . .
H33C H 0.708869 0.482242 0.968921 0.043 Uiso 1 1 calc R U . . .
C71 C 0.86299(16) 0.51400(6) 0.67759(6) 0.0214(3) Uani 1 1 d . . . . .
H71A H 0.937104 0.515362 0.696160 0.032 Uiso 1 1 calc R U . . .
H71B H 0.795439 0.503238 0.696959 0.032 Uiso 1 1 calc R U . . .
H71C H 0.847118 0.550364 0.664327 0.032 Uiso 1 1 calc R U . . .
C9 C 0.24999(13) 0.18460(7) 0.92855(6) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.291532 0.194154 0.957301 0.033 Uiso 1 1 calc R U . . .
H9B H 0.220793 0.146613 0.930213 0.033 Uiso 1 1 calc R U . . .
H9C H 0.181616 0.209514 0.923670 0.033 Uiso 1 1 calc R U . . .
C29 C 1.14806(15) 0.39427(7) 1.02594(6) 0.0238(3) Uani 1 1 d . . . . .
H29A H 1.149653 0.357769 1.040200 0.036 Uiso 1 1 calc R U . . .
H29B H 1.097126 0.418899 1.043915 0.036 Uiso 1 1 calc R U . . .
H29C H 1.230088 0.409094 1.024961 0.036 Uiso 1 1 calc R U . . .
C37 C 0.61304(15) 0.18357(9) 1.13462(5) 0.0277(4) Uani 1 1 d . . . . .
H37 H 0.595625 0.147133 1.144275 0.033 Uiso 1 1 calc R U . . .
C41 C 0.54128(15) 0.23061(9) 1.14312(5) 0.0273(4) Uani 1 1 d . . . . .
H41 H 0.467060 0.231233 1.158984 0.033 Uiso 1 1 calc R U . . .
C70 C 0.76256(16) 0.47067(7) 0.60901(6) 0.0259(3) Uani 1 1 d . . . . .
H70A H 0.748409 0.507282 0.595951 0.039 Uiso 1 1 calc R U . . .
H70B H 0.693802 0.460109 0.627829 0.039 Uiso 1 1 calc R U . . .
H70C H 0.772181 0.443931 0.584175 0.039 Uiso 1 1 calc R U . . .
C84 C 1.06756(18) 0.42063(8) 0.76531(7) 0.0319(4) Uani 1 1 d . . . . .
H84A H 1.058437 0.389355 0.744356 0.048 Uiso 1 1 calc R U . . .
H84B H 1.149089 0.420571 0.778594 0.048 Uiso 1 1 calc R U . . .
H84C H 1.054210 0.454983 0.748414 0.048 Uiso 1 1 calc R U . . .
C54 C 0.73899(16) 0.01425(7) 0.64574(7) 0.0311(4) Uani 1 1 d . . . . .
H54A H 0.705352 -0.007310 0.670918 0.047 Uiso 1 1 calc R U . . .
H54B H 0.809270 -0.004863 0.633437 0.047 Uiso 1 1 calc R U . . .
H54C H 0.677930 0.018635 0.621464 0.047 Uiso 1 1 calc R U . . .
C83 C 0.9802(2) 0.41617(8) 0.80165(8) 0.0385(5) Uani 1 1 d . . . . .
N5 N 0.9116(3) 0.41252(9) 0.83030(9) 0.0650(7) Uani 1 1 d . . . . .
N6 N 0.7004(4) 0.52660(16) 0.50336(14) 0.0452(9) Uani 0.5 1 d D . P A -1
C85 C 0.6017(4) 0.51645(15) 0.49861(13) 0.0327(8) Uani 0.5 1 d D . P A -1
C86 C 0.4734(4) 0.5032(2) 0.49110(16) 0.0372(10) Uani 0.5 1 d D . P A -1
H86A H 0.465540 0.476308 0.466208 0.056 Uiso 0.5 1 calc R U P A -1
H86B H 0.429312 0.536750 0.482863 0.056 Uiso 0.5 1 calc R U P A -1
H86C H 0.440148 0.487674 0.519248 0.056 Uiso 0.5 1 calc R U P A -1


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
As2 Fe2 2.3219(3) . ?
As2 O5 1.8493(10) . ?
As2 O6 1.8633(10) . ?
As2 N3 1.9127(11) . ?
As2 N4 1.8837(11) . ?
As1 Fe1 2.3071(3) . ?
As1 O1 1.8638(10) . ?
As1 O2 1.8467(10) . ?
As1 N1 1.9027(11) . ?
As1 N2 1.9098(12) . ?
Fe2 C82 2.1140(14) . ?
Fe2 C81 2.0957(14) . ?
Fe2 C77 1.7764(15) . ?
Fe2 C76 1.7804(15) . ?
Fe2 C78 2.1118(15) . ?
Fe2 C80 2.0942(15) . ?
Fe2 C79 2.0964(15) . ?
Fe1 C36 1.7814(16) . ?
Fe1 C35 1.7713(17) . ?
Fe1 C39 2.0986(15) . ?
Fe1 C38 2.0964(15) . ?
Fe1 C40 2.1045(16) . ?
Fe1 C37 2.0948(16) . ?
Fe1 C41 2.0957(15) . ?
O5 C43 1.3651(16) . ?
O1 C1 1.3615(16) . ?
O6 C63 1.3617(16) . ?
O2 C22 1.3686(17) . ?
N3 C42 1.4000(16) . ?
N3 C56 1.4000(16) . ?
O7 C76 1.1345(19) . ?
N1 C15 1.4042(17) . ?
N1 C2 1.4065(17) . ?
O8 C77 1.1408(19) . ?
N4 C57 1.3961(17) . ?
N4 C62 1.3975(16) . ?
N2 C16 1.3953(17) . ?
N2 C21 1.3998(17) . ?
O4 C36 1.134(2) . ?
O3 C35 1.139(2) . ?
C63 C62 1.4082(17) . ?
C63 C64 1.3951(18) . ?
C57 C56 1.4213(18) . ?
C57 C58 1.3893(18) . ?
C62 C67 1.3886(18) . ?
C16 C15 1.4185(19) . ?
C16 C17 1.3959(19) . ?
C15 C20 1.3897(19) . ?
C42 C43 1.4082(18) . ?
C42 C47 1.3936(18) . ?
C21 C22 1.4132(19) . ?
C21 C26 1.3843(19) . ?
C65 H65 0.9500 . ?
C65 C64 1.4083(18) . ?
C65 C66 1.3956(19) . ?
C56 C61 1.3894(18) . ?
C2 C1 1.4051(18) . ?
C2 C3 1.3906(18) . ?
C1 C6 1.3919(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3959(19) . ?
C22 C23 1.3965(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.398(2) . ?
C82 H82 0.9500 . ?
C82 C81 1.426(2) . ?
C82 C78 1.413(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.3952(19) . ?
C5 C6 1.4057(18) . ?
C67 H67 0.9500 . ?
C67 C66 1.4009(18) . ?
C64 C72 1.5315(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.3975(19) . ?
C81 H81 0.9500 . ?
C81 C80 1.423(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.4020(18) . ?
C43 C44 1.3997(18) . ?
C46 C47 1.3995(18) . ?
C46 C45 1.3951(19) . ?
C46 C48 1.5368(19) . ?
C47 H47 0.9500 . ?
C23 C24 1.405(2) . ?
C23 C31 1.538(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.383(2) . ?
C60 C61 1.3999(19) . ?
C26 H26 0.9500 . ?
C26 C25 1.4040(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C72 C73 1.5319(19) . ?
C72 C75 1.540(2) . ?
C72 C74 1.543(2) . ?
C59 H59 0.9500 . ?
C66 C68 1.5323(19) . ?
C4 C11 1.5328(19) . ?
C61 H61 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.402(2) . ?
C48 C49 1.537(2) . ?
C48 C51 1.535(2) . ?
C48 C50 1.529(2) . ?
C7 C6 1.5322(19) . ?
C7 C8 1.5330(19) . ?
C7 C10 1.538(2) . ?
C7 C9 1.537(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.430(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C25 C27 1.533(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(2) . ?
C27 C28 1.539(2) . ?
C27 C30 1.532(2) . ?
C27 C29 1.538(2) . ?
C52 C44 1.5363(19) . ?
C52 C53 1.532(2) . ?
C52 C55 1.538(2) . ?
C52 C54 1.534(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.420(3) . ?
C39 C40 1.418(2) . ?
C11 C12 1.533(2) . ?
C11 C14 1.539(2) . ?
C11 C13 1.538(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C68 C69 1.530(2) . ?
C68 C71 1.536(2) . ?
C68 C70 1.537(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.422(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C79 1.408(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 C32 1.539(2) . ?
C31 C34 1.537(2) . ?
C31 C33 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.419(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C18 H18 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C79 H79 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C41 1.417(3) . ?
C41 H41 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C83 1.450(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C83 N5 1.141(3) . ?
N6 C85 1.130(6) . ?
C85 C86 1.473(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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
O5 As2 Fe2 110.99(3) . . ?
O5 As2 O6 83.02(4) . . ?
O5 As2 N3 84.14(4) . . ?
O5 As2 N4 138.30(5) . . ?
O6 As2 Fe2 103.23(3) . . ?
O6 As2 N3 144.21(5) . . ?
O6 As2 N4 84.13(4) . . ?
N3 As2 Fe2 112.56(4) . . ?
N4 As2 Fe2 110.53(4) . . ?
N4 As2 N3 83.59(5) . . ?
O1 As1 Fe1 100.11(3) . . ?
O1 As1 N1 83.45(5) . . ?
O1 As1 N2 147.22(5) . . ?
O2 As1 Fe1 107.79(3) . . ?
O2 As1 O1 84.81(4) . . ?
O2 As1 N1 137.48(5) . . ?
O2 As1 N2 84.43(5) . . ?
N1 As1 Fe1 114.46(4) . . ?
N1 As1 N2 83.84(5) . . ?
N2 As1 Fe1 112.65(4) . . ?
C82 Fe2 As2 91.25(4) . . ?
C81 Fe2 As2 100.23(4) . . ?
C81 Fe2 C82 39.59(6) . . ?
C81 Fe2 C78 66.40(6) . . ?
C81 Fe2 C79 66.61(6) . . ?
C77 Fe2 As2 91.80(5) . . ?
C77 Fe2 C82 121.27(6) . . ?
C77 Fe2 C81 156.87(7) . . ?
C77 Fe2 C76 94.44(7) . . ?
C77 Fe2 C78 90.52(7) . . ?
C77 Fe2 C80 130.41(7) . . ?
C77 Fe2 C79 94.97(7) . . ?
C76 Fe2 As2 89.95(4) . . ?
C76 Fe2 C82 144.20(6) . . ?
C76 Fe2 C81 105.17(7) . . ?
C76 Fe2 C78 151.49(6) . . ?
C76 Fe2 C80 89.83(7) . . ?
C76 Fe2 C79 111.78(7) . . ?
C78 Fe2 As2 117.98(5) . . ?
C78 Fe2 C82 39.07(6) . . ?
C80 Fe2 As2 137.67(5) . . ?
C80 Fe2 C82 65.99(6) . . ?
C80 Fe2 C81 39.71(6) . . ?
C80 Fe2 C78 66.07(7) . . ?
C80 Fe2 C79 39.25(7) . . ?
C79 Fe2 As2 156.58(5) . . ?
C79 Fe2 C82 66.12(6) . . ?
C79 Fe2 C78 39.74(6) . . ?
C36 Fe1 As1 90.09(5) . . ?
C36 Fe1 C39 116.78(7) . . ?
C36 Fe1 C38 155.65(7) . . ?
C36 Fe1 C40 90.70(7) . . ?
C36 Fe1 C37 138.84(7) . . ?
C36 Fe1 C41 101.21(7) . . ?
C35 Fe1 As1 89.25(5) . . ?
C35 Fe1 C36 92.79(8) . . ?
C35 Fe1 C39 150.35(7) . . ?
C35 Fe1 C38 110.81(8) . . ?
C35 Fe1 C40 146.76(7) . . ?
C35 Fe1 C37 90.55(8) . . ?
C35 Fe1 C41 107.63(8) . . ?
C39 Fe1 As1 92.66(5) . . ?
C39 Fe1 C40 39.43(6) . . ?
C38 Fe1 As1 95.93(5) . . ?
C38 Fe1 C39 39.56(7) . . ?
C38 Fe1 C40 66.37(7) . . ?
C40 Fe1 As1 123.81(5) . . ?
C37 Fe1 As1 130.98(5) . . ?
C37 Fe1 C39 66.19(7) . . ?
C37 Fe1 C38 39.66(7) . . ?
C37 Fe1 C40 66.04(8) . . ?
C37 Fe1 C41 39.53(7) . . ?
C41 Fe1 As1 158.97(5) . . ?
C41 Fe1 C39 66.45(7) . . ?
C41 Fe1 C38 66.74(6) . . ?
C41 Fe1 C40 39.50(8) . . ?
C43 O5 As2 114.70(8) . . ?
C1 O1 As1 113.91(8) . . ?
C63 O6 As2 114.14(8) . . ?
C22 O2 As1 114.30(8) . . ?
C42 N3 As2 113.51(9) . . ?
C42 N3 C56 129.92(11) . . ?
C56 N3 As2 112.52(9) . . ?
C15 N1 As1 112.86(9) . . ?
C15 N1 C2 125.30(11) . . ?
C2 N1 As1 112.83(9) . . ?
C57 N4 As2 113.26(9) . . ?
C57 N4 C62 128.59(11) . . ?
C62 N4 As2 114.34(8) . . ?
C16 N2 As1 113.30(9) . . ?
C16 N2 C21 129.48(12) . . ?
C21 N2 As1 113.15(9) . . ?
O6 C63 C62 115.71(11) . . ?
O6 C63 C64 122.82(11) . . ?
C64 C63 C62 121.43(12) . . ?
N4 C57 C56 113.36(11) . . ?
C58 C57 N4 126.12(12) . . ?
C58 C57 C56 120.37(12) . . ?
N4 C62 C63 111.43(11) . . ?
C67 C62 N4 128.15(12) . . ?
C67 C62 C63 120.28(12) . . ?
N2 C16 C15 113.58(12) . . ?
N2 C16 C17 127.27(12) . . ?
C17 C16 C15 119.13(12) . . ?
N1 C15 C16 113.96(12) . . ?
C20 C15 N1 125.75(12) . . ?
C20 C15 C16 120.26(12) . . ?
N3 C42 C43 111.62(11) . . ?
C47 C42 N3 128.33(12) . . ?
C47 C42 C43 119.99(12) . . ?
N2 C21 C22 111.75(12) . . ?
C26 C21 N2 128.33(12) . . ?
C26 C21 C22 119.90(12) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C66 C65 C64 122.96(12) . . ?
N3 C56 C57 113.34(12) . . ?
C61 C56 N3 127.48(12) . . ?
C61 C56 C57 119.05(12) . . ?
C1 C2 N1 111.68(11) . . ?
C3 C2 N1 128.17(12) . . ?
C3 C2 C1 120.02(12) . . ?
O1 C1 C2 115.27(11) . . ?
O1 C1 C6 122.90(12) . . ?
C6 C1 C2 121.75(12) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.85(13) . . ?
C18 C17 H17 120.1 . . ?
O2 C22 C21 115.60(12) . . ?
O2 C22 C23 122.77(12) . . ?
C23 C22 C21 121.59(13) . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.81(13) . . ?
C19 C20 H20 120.1 . . ?
Fe2 C82 H82 125.9 . . ?
C81 C82 Fe2 69.51(8) . . ?
C81 C82 H82 125.8 . . ?
C78 C82 Fe2 70.38(8) . . ?
C78 C82 H82 125.8 . . ?
C78 C82 C81 108.49(13) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.95(12) . . ?
C6 C5 H5 118.5 . . ?
C62 C67 H67 120.1 . . ?
C62 C67 C66 119.85(12) . . ?
C66 C67 H67 120.1 . . ?
C63 C64 C65 116.72(12) . . ?
C63 C64 C72 120.79(12) . . ?
C65 C64 C72 122.45(12) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.65(13) . . ?
C59 C58 H58 120.2 . . ?
Fe2 C81 H81 124.2 . . ?
C82 C81 Fe2 70.89(8) . . ?
C82 C81 H81 126.4 . . ?
C80 C81 Fe2 70.09(8) . . ?
C80 C81 C82 107.11(14) . . ?
C80 C81 H81 126.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.85(12) . . ?
C4 C3 H3 120.1 . . ?
O5 C43 C42 115.89(11) . . ?
O5 C43 C44 122.23(12) . . ?
C44 C43 C42 121.74(12) . . ?
C47 C46 C48 121.90(12) . . ?
C45 C46 C47 118.33(12) . . ?
C45 C46 C48 119.73(12) . . ?
C42 C47 C46 119.97(12) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C22 C23 C24 116.43(13) . . ?
C22 C23 C31 121.79(13) . . ?
C24 C23 C31 121.77(13) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.61(13) . . ?
C61 C60 H60 119.7 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.06(13) . . ?
C25 C26 H26 120.0 . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.35(13) . . ?
C25 C24 H24 118.3 . . ?
C64 C72 C73 112.00(11) . . ?
C64 C72 C75 109.38(11) . . ?
C64 C72 C74 110.19(11) . . ?
C73 C72 C75 108.61(11) . . ?
C73 C72 C74 106.97(11) . . ?
C75 C72 C74 109.63(12) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.21(13) . . ?
C60 C59 H59 119.9 . . ?
O8 C77 Fe2 176.34(13) . . ?
O7 C76 Fe2 177.83(13) . . ?
C65 C66 C67 118.74(12) . . ?
C65 C66 C68 122.50(12) . . ?
C67 C66 C68 118.74(12) . . ?
C5 C4 C3 118.69(12) . . ?
C5 C4 C11 122.42(12) . . ?
C3 C4 C11 118.83(12) . . ?
C56 C61 C60 120.04(13) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C46 C45 H45 118.1 . . ?
C46 C45 C44 123.88(13) . . ?
C44 C45 H45 118.1 . . ?
C46 C48 C49 111.20(12) . . ?
C51 C48 C46 108.45(12) . . ?
C51 C48 C49 108.79(13) . . ?
C50 C48 C46 112.27(12) . . ?
C50 C48 C49 106.99(13) . . ?
C50 C48 C51 109.08(13) . . ?
C6 C7 C8 111.76(11) . . ?
C6 C7 C10 110.48(11) . . ?
C6 C7 C9 109.02(12) . . ?
C8 C7 C10 107.93(12) . . ?
C8 C7 C9 107.71(12) . . ?
C9 C7 C10 109.89(12) . . ?
Fe2 C78 H78 125.4 . . ?
C82 C78 Fe2 70.55(8) . . ?
C82 C78 H78 126.1 . . ?
C82 C78 C79 107.77(14) . . ?
C79 C78 Fe2 69.55(8) . . ?
C79 C78 H78 126.1 . . ?
O4 C36 Fe1 177.44(15) . . ?
C1 C6 C5 116.72(12) . . ?
C1 C6 C7 120.65(12) . . ?
C5 C6 C7 122.62(11) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C26 C25 C27 118.70(13) . . ?
C24 C25 C26 118.57(13) . . ?
C24 C25 C27 122.73(13) . . ?
O3 C35 Fe1 178.45(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.05(13) . . ?
C18 C19 H19 120.0 . . ?
C25 C27 C28 109.72(12) . . ?
C25 C27 C29 109.53(12) . . ?
C30 C27 C25 112.29(13) . . ?
C30 C27 C28 107.61(14) . . ?
C30 C27 C29 108.43(13) . . ?
C29 C27 C28 109.19(14) . . ?
C44 C52 C55 109.16(12) . . ?
C53 C52 C44 111.39(12) . . ?
C53 C52 C55 108.68(14) . . ?
C53 C52 C54 107.46(14) . . ?
C54 C52 C44 111.59(13) . . ?
C54 C52 C55 108.47(14) . . ?
Fe1 C39 H39 125.1 . . ?
C38 C39 Fe1 70.13(9) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 Fe1 70.51(9) . . ?
C40 C39 H39 125.9 . . ?
C40 C39 C38 108.25(16) . . ?
C43 C44 C45 116.08(12) . . ?
C43 C44 C52 122.37(12) . . ?
C45 C44 C52 121.47(12) . . ?
C4 C11 C12 112.39(12) . . ?
C4 C11 C14 109.05(12) . . ?
C4 C11 C13 110.15(12) . . ?
C12 C11 C14 107.55(13) . . ?
C12 C11 C13 108.11(12) . . ?
C13 C11 C14 109.52(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C66 C68 C71 109.88(12) . . ?
C66 C68 C70 108.80(12) . . ?
C69 C68 C66 112.32(12) . . ?
C69 C68 C71 107.91(13) . . ?
C69 C68 C70 108.40(13) . . ?
C71 C68 C70 109.50(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Fe1 C38 H38 124.9 . . ?
C39 C38 Fe1 70.30(9) . . ?
C39 C38 H38 126.3 . . ?
C39 C38 C37 107.37(15) . . ?
C37 C38 Fe1 70.11(9) . . ?
C37 C38 H38 126.3 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Fe2 C80 H80 125.3 . . ?
C81 C80 Fe2 70.20(8) . . ?
C81 C80 H80 125.6 . . ?
C79 C80 Fe2 70.46(9) . . ?
C79 C80 C81 108.81(14) . . ?
C79 C80 H80 125.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C31 C32 109.96(13) . . ?
C34 C31 C23 109.64(13) . . ?
C34 C31 C32 110.00(14) . . ?
C33 C31 C23 111.83(13) . . ?
C33 C31 C32 107.70(14) . . ?
C33 C31 C34 107.67(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Fe1 C40 H40 125.7 . . ?
C39 C40 Fe1 70.06(9) . . ?
C39 C40 H40 125.9 . . ?
C39 C40 C41 108.19(16) . . ?
C41 C40 Fe1 69.91(9) . . ?
C41 C40 H40 125.9 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.86(13) . . ?
C19 C18 H18 119.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Fe2 C79 H79 124.5 . . ?
C78 C79 Fe2 70.71(8) . . ?
C78 C79 H79 126.1 . . ?
C80 C79 Fe2 70.29(9) . . ?
C80 C79 C78 107.79(14) . . ?
C80 C79 H79 126.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Fe1 C37 H37 125.4 . . ?
C38 C37 Fe1 70.23(9) . . ?
C38 C37 H37 125.7 . . ?
C41 C37 Fe1 70.27(9) . . ?
C41 C37 C38 108.62(17) . . ?
C41 C37 H37 125.7 . . ?
Fe1 C41 H41 124.6 . . ?
C40 C41 Fe1 70.58(9) . . ?
C40 C41 H41 126.2 . . ?
C37 C41 Fe1 70.20(9) . . ?
C37 C41 C40 107.56(15) . . ?
C37 C41 H41 126.2 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C83 C84 179.8(3) . . ?
N6 C85 C86 178.5(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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
As2 O5 C43 C42 2.88(15) . . . . ?
As2 O5 C43 C44 178.66(10) . . . . ?
As2 O6 C63 C62 3.53(14) . . . . ?
As2 O6 C63 C64 -174.04(10) . . . . ?
As2 N3 C42 C43 -2.43(14) . . . . ?
As2 N3 C42 C47 -179.57(11) . . . . ?
As2 N3 C56 C57 11.71(14) . . . . ?
As2 N3 C56 C61 -164.11(11) . . . . ?
As2 N4 C57 C56 -16.12(14) . . . . ?
As2 N4 C57 C58 159.42(11) . . . . ?
As2 N4 C62 C63 -3.49(14) . . . . ?
As2 N4 C62 C67 172.23(11) . . . . ?
As1 O1 C1 C2 12.73(14) . . . . ?
As1 O1 C1 C6 -164.10(10) . . . . ?
As1 O2 C22 C21 7.71(15) . . . . ?
As1 O2 C22 C23 -174.65(11) . . . . ?
As1 N1 C15 C16 -11.88(14) . . . . ?
As1 N1 C15 C20 166.26(11) . . . . ?
As1 N1 C2 C1 -11.28(14) . . . . ?
As1 N1 C2 C3 164.44(11) . . . . ?
As1 N2 C16 C15 10.28(14) . . . . ?
As1 N2 C16 C17 -168.24(11) . . . . ?
As1 N2 C21 C22 -4.64(14) . . . . ?
As1 N2 C21 C26 177.17(12) . . . . ?
Fe2 As2 O5 C43 108.61(8) . . . . ?
Fe2 As2 O6 C63 -114.08(8) . . . . ?
Fe2 As2 N4 C57 -93.70(9) . . . . ?
Fe2 As2 N4 C62 106.31(9) . . . . ?
Fe2 C82 C81 C80 61.07(10) . . . . ?
Fe2 C82 C78 C79 -59.85(10) . . . . ?
Fe2 C81 C80 C79 60.12(11) . . . . ?
Fe2 C78 C79 C80 -60.81(11) . . . . ?
Fe2 C80 C79 C78 61.08(10) . . . . ?
Fe1 As1 O1 C1 -128.80(8) . . . . ?
Fe1 As1 O2 C22 103.91(9) . . . . ?
Fe1 C39 C38 C37 -60.62(11) . . . . ?
Fe1 C39 C40 C41 59.75(11) . . . . ?
Fe1 C38 C37 C41 -60.02(11) . . . . ?
Fe1 C40 C41 C37 60.77(11) . . . . ?
Fe1 C37 C41 C40 -61.02(11) . . . . ?
O5 As2 O6 C63 135.93(9) . . . . ?
O5 As2 N4 C57 91.73(11) . . . . ?
O5 As2 N4 C62 -68.26(11) . . . . ?
O5 C43 C44 C45 -176.38(12) . . . . ?
O5 C43 C44 C52 0.5(2) . . . . ?
O1 As1 O2 C22 -157.11(10) . . . . ?
O1 C1 C6 C5 177.34(12) . . . . ?
O1 C1 C6 C7 -2.0(2) . . . . ?
O6 As2 O5 C43 -149.86(9) . . . . ?
O6 As2 N4 C57 164.34(10) . . . . ?
O6 As2 N4 C62 4.35(9) . . . . ?
O6 C63 C62 N4 0.00(16) . . . . ?
O6 C63 C62 C67 -176.11(11) . . . . ?
O6 C63 C64 C65 176.44(12) . . . . ?
O6 C63 C64 C72 -1.49(19) . . . . ?
O2 As1 O1 C1 124.02(9) . . . . ?
O2 C22 C23 C24 -174.86(13) . . . . ?
O2 C22 C23 C31 3.9(2) . . . . ?
N3 As2 O5 C43 -3.33(9) . . . . ?
N3 As2 O6 C63 66.15(12) . . . . ?
N3 As2 N4 C57 18.02(9) . . . . ?
N3 As2 N4 C62 -141.97(10) . . . . ?
N3 C42 C43 O5 -0.22(16) . . . . ?
N3 C42 C43 C44 -176.01(12) . . . . ?
N3 C42 C47 C46 175.97(12) . . . . ?
N3 C56 C61 C60 174.56(13) . . . . ?
N1 As1 O1 C1 -15.04(9) . . . . ?
N1 As1 O2 C22 -82.69(11) . . . . ?
N1 C15 C20 C19 179.49(13) . . . . ?
N1 C2 C1 O1 -0.71(16) . . . . ?
N1 C2 C1 C6 176.16(12) . . . . ?
N1 C2 C3 C4 -175.45(13) . . . . ?
N4 As2 O5 C43 -76.84(11) . . . . ?
N4 As2 O6 C63 -4.32(9) . . . . ?
N4 C57 C56 N3 2.66(16) . . . . ?
N4 C57 C56 C61 178.86(12) . . . . ?
N4 C57 C58 C59 -178.10(13) . . . . ?
N4 C62 C67 C66 -176.05(13) . . . . ?
N2 As1 O1 C1 52.77(13) . . . . ?
N2 As1 O2 C22 -8.12(10) . . . . ?
N2 C16 C15 N1 1.04(16) . . . . ?
N2 C16 C15 C20 -177.22(12) . . . . ?
N2 C16 C17 C18 178.67(13) . . . . ?
N2 C21 C22 O2 -1.82(17) . . . . ?
N2 C21 C22 C23 -179.48(13) . . . . ?
N2 C21 C26 C25 176.17(13) . . . . ?
C63 C62 C67 C66 -0.66(19) . . . . ?
C63 C64 C72 C73 -176.10(12) . . . . ?
C63 C64 C72 C75 63.43(16) . . . . ?
C63 C64 C72 C74 -57.16(16) . . . . ?
C57 N4 C62 C63 -159.77(13) . . . . ?
C57 N4 C62 C67 16.0(2) . . . . ?
C57 C56 C61 C60 -1.0(2) . . . . ?
C57 C58 C59 C60 0.7(2) . . . . ?
C62 N4 C57 C56 140.37(13) . . . . ?
C62 N4 C57 C58 -44.1(2) . . . . ?
C62 C63 C64 C65 -0.99(18) . . . . ?
C62 C63 C64 C72 -178.93(12) . . . . ?
C62 C67 C66 C65 -0.61(19) . . . . ?
C62 C67 C66 C68 177.94(12) . . . . ?
C16 N2 C21 C22 150.83(13) . . . . ?
C16 N2 C21 C26 -27.4(2) . . . . ?
C16 C15 C20 C19 -2.5(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C15 N1 C2 C1 -155.83(12) . . . . ?
C15 N1 C2 C3 19.9(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C15 C20 C19 C18 1.9(2) . . . . ?
C42 N3 C56 C57 -143.77(13) . . . . ?
C42 N3 C56 C61 40.4(2) . . . . ?
C42 C43 C44 C45 -0.85(19) . . . . ?
C42 C43 C44 C52 176.04(13) . . . . ?
C21 N2 C16 C15 -145.16(13) . . . . ?
C21 N2 C16 C17 36.3(2) . . . . ?
C21 C22 C23 C24 2.6(2) . . . . ?
C21 C22 C23 C31 -178.61(13) . . . . ?
C21 C26 C25 C24 3.2(2) . . . . ?
C21 C26 C25 C27 -177.12(13) . . . . ?
C65 C64 C72 C73 6.08(18) . . . . ?
C65 C64 C72 C75 -114.38(14) . . . . ?
C65 C64 C72 C74 125.03(14) . . . . ?
C65 C66 C68 C69 -8.65(19) . . . . ?
C65 C66 C68 C71 -128.77(14) . . . . ?
C65 C66 C68 C70 111.36(15) . . . . ?
C56 N3 C42 C43 152.86(13) . . . . ?
C56 N3 C42 C47 -24.3(2) . . . . ?
C56 C57 C58 C59 -2.8(2) . . . . ?
C2 N1 C15 C16 132.66(13) . . . . ?
C2 N1 C15 C20 -49.2(2) . . . . ?
C2 C1 C6 C5 0.72(19) . . . . ?
C2 C1 C6 C7 -178.65(12) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C2 C3 C4 C11 176.54(12) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C17 C16 C15 N1 179.68(12) . . . . ?
C17 C16 C15 C20 1.43(19) . . . . ?
C22 C21 C26 C25 -1.9(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C22 C23 C31 C32 -63.32(19) . . . . ?
C22 C23 C31 C34 57.74(19) . . . . ?
C22 C23 C31 C33 177.09(15) . . . . ?
C20 C19 C18 C17 -0.2(2) . . . . ?
C82 C81 C80 Fe2 -61.59(10) . . . . ?
C82 C81 C80 C79 -1.47(17) . . . . ?
C82 C78 C79 Fe2 60.48(10) . . . . ?
C82 C78 C79 C80 -0.33(17) . . . . ?
C5 C4 C11 C12 -5.90(19) . . . . ?
C5 C4 C11 C14 113.26(15) . . . . ?
C5 C4 C11 C13 -126.52(14) . . . . ?
C67 C66 C68 C69 172.86(13) . . . . ?
C67 C66 C68 C71 52.73(17) . . . . ?
C67 C66 C68 C70 -67.14(16) . . . . ?
C64 C63 C62 N4 177.61(11) . . . . ?
C64 C63 C62 C67 1.50(19) . . . . ?
C64 C65 C66 C67 1.1(2) . . . . ?
C64 C65 C66 C68 -177.37(12) . . . . ?
C58 C57 C56 N3 -173.17(12) . . . . ?
C58 C57 C56 C61 3.03(19) . . . . ?
C81 C82 C78 Fe2 59.27(10) . . . . ?
C81 C82 C78 C79 -0.58(17) . . . . ?
C81 C80 C79 Fe2 -59.96(10) . . . . ?
C81 C80 C79 C78 1.12(17) . . . . ?
C3 C2 C1 O1 -176.82(12) . . . . ?
C3 C2 C1 C6 0.0(2) . . . . ?
C3 C4 C11 C12 176.94(13) . . . . ?
C3 C4 C11 C14 -63.90(16) . . . . ?
C3 C4 C11 C13 56.32(17) . . . . ?
C43 C42 C47 C46 -0.96(19) . . . . ?
C46 C45 C44 C43 -0.1(2) . . . . ?
C46 C45 C44 C52 -177.02(13) . . . . ?
C47 C42 C43 O5 177.19(11) . . . . ?
C47 C42 C43 C44 1.4(2) . . . . ?
C47 C46 C45 C44 0.5(2) . . . . ?
C47 C46 C48 C49 -140.52(14) . . . . ?
C47 C46 C48 C51 99.90(16) . . . . ?
C47 C46 C48 C50 -20.69(19) . . . . ?
C23 C24 C25 C26 -1.6(2) . . . . ?
C23 C24 C25 C27 178.72(14) . . . . ?
C26 C21 C22 O2 176.55(12) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C26 C25 C27 C28 53.96(18) . . . . ?
C26 C25 C27 C30 173.59(13) . . . . ?
C26 C25 C27 C29 -65.88(17) . . . . ?
C24 C23 C31 C32 115.37(16) . . . . ?
C24 C23 C31 C34 -123.57(16) . . . . ?
C24 C23 C31 C33 -4.2(2) . . . . ?
C24 C25 C27 C28 -126.36(16) . . . . ?
C24 C25 C27 C30 -6.7(2) . . . . ?
C24 C25 C27 C29 113.80(16) . . . . ?
C59 C60 C61 C56 -1.1(2) . . . . ?
C66 C65 C64 C63 -0.32(19) . . . . ?
C66 C65 C64 C72 177.58(12) . . . . ?
C4 C5 C6 C1 -1.5(2) . . . . ?
C4 C5 C6 C7 177.81(13) . . . . ?
C61 C60 C59 C58 1.3(2) . . . . ?
C45 C46 C47 C42 0.04(19) . . . . ?
C45 C46 C48 C49 41.94(18) . . . . ?
C45 C46 C48 C51 -77.64(17) . . . . ?
C45 C46 C48 C50 161.77(13) . . . . ?
C48 C46 C47 C42 -177.53(12) . . . . ?
C48 C46 C45 C44 178.13(13) . . . . ?
C78 C82 C81 Fe2 -59.81(10) . . . . ?
C78 C82 C81 C80 1.26(16) . . . . ?
C6 C5 C4 C3 1.6(2) . . . . ?
C6 C5 C4 C11 -175.59(13) . . . . ?
C39 C38 C37 Fe1 60.74(10) . . . . ?
C39 C38 C37 C41 0.72(18) . . . . ?
C39 C40 C41 Fe1 -59.84(11) . . . . ?
C39 C40 C41 C37 0.93(18) . . . . ?
C8 C7 C6 C1 177.30(13) . . . . ?
C8 C7 C6 C5 -2.03(18) . . . . ?
C38 C39 C40 Fe1 -60.24(11) . . . . ?
C38 C39 C40 C41 -0.49(17) . . . . ?
C38 C37 C41 Fe1 60.00(11) . . . . ?
C38 C37 C41 C40 -1.02(18) . . . . ?
C10 C7 C6 C1 57.11(16) . . . . ?
C10 C7 C6 C5 -122.22(14) . . . . ?
C31 C23 C24 C25 179.97(14) . . . . ?
C40 C39 C38 Fe1 60.48(11) . . . . ?
C40 C39 C38 C37 -0.14(17) . . . . ?
C53 C52 C44 C43 50.27(19) . . . . ?
C53 C52 C44 C45 -133.01(15) . . . . ?
C55 C52 C44 C43 -69.75(17) . . . . ?
C55 C52 C44 C45 106.97(16) . . . . ?
C9 C7 C6 C1 -63.74(16) . . . . ?
C9 C7 C6 C5 116.92(14) . . . . ?
C54 C52 C44 C43 170.38(14) . . . . ?
C54 C52 C44 C45 -12.9(2) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2460_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448029'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-12-02
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3A-C35A \\sim N3A-C37A \\sim N3A-C39A \\sim N4A-C50A \\sim N4A-C48A \\sim
N4A-C52A
 with sigma of 0.02
 C34A-C33A \\sim C34B-C33B
 with sigma of 0.04
 N1A-C15A \\sim N1B-C15B
 with sigma of 0.02
 C31A-C34A \\sim C31B-C34B
 with sigma of 0.02
 C23A-C34A \\sim C23B-C34B
 with sigma of 0.04
 C31A-C33A \\sim C31B-C33B
 with sigma of 0.02
 C16A-C15A \\sim C16B-C15B
 with sigma of 0.02
 C32A-C34A \\sim C32B-C34B
 with sigma of 0.04
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.02
 C15A-C20A \\sim C15B-C20B
 with sigma of 0.02
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.04
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.02
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.02
 C20A-C19A \\sim C20B-C19B
 with sigma of 0.02
 P1A-C15A \\sim P1B-C15B
 with sigma of 0.04
 C27A-C30A \\sim C27B-C30B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.04
 C23A-C33A \\sim C23B-C33B
 with sigma of 0.04
 N2A-C17A \\sim N2B-C17B
 with sigma of 0.04
 C23A-C32A \\sim C23B-C32B
 with sigma of 0.04
 N1A-C20A \\sim N1B-C20B
 with sigma of 0.04
 C6A-C15A \\sim C6B-C15B
 with sigma of 0.04
 C4A-C7A \\sim C4B-C7B
 with sigma of 0.02
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.04
 C16A-C20A \\sim C16B-C20B
 with sigma of 0.04
 C27A-C29A \\sim C27B-C29B
 with sigma of 0.02
 C15A-C17A \\sim C15B-C17B
 with sigma of 0.04
 C15A-C19A \\sim C15B-C19B
 with sigma of 0.04
 C17A-C19A \\sim C17B-C19B
 with sigma of 0.04
 C24A-C27A \\sim C24B-C27B
 with sigma of 0.04
 C18A-C20A \\sim C18B-C20B
 with sigma of 0.04
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.02
 C28A-C25A \\sim C28B-C25B
 with sigma of 0.04
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.04
 C23A-C31A \\sim C23B-C31B
 with sigma of 0.02
 C25A-C30A \\sim C25B-C30B
 with sigma of 0.04
 C25A-C29A \\sim C25B-C29B
 with sigma of 0.04
 C3A-C7A \\sim C3B-C7B
 with sigma of 0.04
 C22A-C31A \\sim C22B-C31B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.04
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.04
 C4A-C8A \\sim C4B-C8B
 with sigma of 0.04
 C31A-C24A \\sim C31B-C24B
 with sigma of 0.04
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.04
 C4A-C9A \\sim C4B-C9B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.04
 C38A-C37A \\sim C39A-C40A \\sim C36A-C35A \\sim C52A-C51A \\sim C48A-C47A
\\sim C50A-C49A
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.04
 O7A-C45A \\sim O7A-C40A \\sim O5A-C38A \\sim O5A-C43A \\sim O3A-C36A \\sim
O3A-C41A \\sim O4A-C42A ~
 O4A-C47A \\sim O8A-C46A \\sim O8A-C51A \\sim O6A-C44A \\sim O6A-C49A
 with sigma of 0.02
 K1A-O3A \\sim K1A-O4A \\sim K1A-O5A \\sim K1A-O6A \\sim K1A-O7A \\sim K1A-O8A
 with sigma of 0.02
 K1A-N3A \\sim K1A-N4A
 with sigma of 0.02
 K1B-O3B \\sim K1B-O4B \\sim K1B-O8B \\sim K1B-O7B \\sim K1B-O6B \\sim K1B-O5B
 with sigma of 0.02
 P1A-O2A \\sim P1B-O2B
 with sigma of 0.02
 N3B-C35B \\sim N3B-C39B \\sim N3B-C37B \\sim N4B-C48B \\sim N4B-C50B \\sim
N4B-C52B
 with sigma of 0.02
 P1A-O1A \\sim P1B-O1B
 with sigma of 0.02
 C47B-C48B \\sim C51B-C52B \\sim C50B-C49B \\sim C35B-C36B \\sim C39B-C40B
\\sim C38B-C37B
 with sigma of 0.02
 P1A-N2A \\sim P1B-N2B
 with sigma of 0.02
 C43B-C44B \\sim C45B-C46B \\sim C41B-C42B
 with sigma of 0.02
 P1A-N1A \\sim P1B-N1B
 with sigma of 0.02
 O2A-C22A \\sim O2B-C22B
 with sigma of 0.02
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 N2A-C21A \\sim N2B-C21B
 with sigma of 0.02
 N2A-C16A \\sim N2B-C16B
 with sigma of 0.02
 N1A-C6A \\sim N1B-C6B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.02
 C2A-C11A \\sim C2B-C11B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C21A-C26A \\sim C21B-C26B
 with sigma of 0.02
 C11A-C12A \\sim C11B-C12B
 with sigma of 0.02
 C11A-C14A \\sim C11B-C14B
 with sigma of 0.02
 C11A-C13A \\sim C11B-C13B
 with sigma of 0.02
 C23A-C24A \\sim C23B-C24B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 C25A-C26A \\sim C25B-C26B
 with sigma of 0.02
 P1A-C1A \\sim P1B-C1B
 with sigma of 0.04
 P1A-C22A \\sim P1B-C22B
 with sigma of 0.04
 P1A-C6A \\sim P1B-C6B
 with sigma of 0.04
 P1A-C21A \\sim P1B-C21B
 with sigma of 0.04
 P1A-C16A \\sim P1B-C16B
 with sigma of 0.04
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O2A-N2A \\sim O2B-N2B
 with sigma of 0.04
 O2A-N1A \\sim O2B-N1B
 with sigma of 0.04
 O2A-C21A \\sim O2B-C21B
 with sigma of 0.04
 O2A-C23A \\sim O2B-C23B
 with sigma of 0.04
 O1A-N2A \\sim O1B-N2B
 with sigma of 0.04
 O1A-N1A \\sim O1B-N1B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 N2A-N1A \\sim N2B-N1B
 with sigma of 0.04
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.04
 N2A-C26A \\sim N2B-C26B
 with sigma of 0.04
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.04
 N1A-C5A \\sim N1B-C5B
 with sigma of 0.04
 N1A-C16A \\sim N1B-C16B
 with sigma of 0.04
 C1A-C11A \\sim C1B-C11B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C22A-C24A \\sim C22B-C24B
 with sigma of 0.04
 C22A-C26A \\sim C22B-C26B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C2A-C12A \\sim C2B-C12B
 with sigma of 0.04
 C2A-C14A \\sim C2B-C14B
 with sigma of 0.04
 C2A-C13A \\sim C2B-C13B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C16A \\sim C21B-C16B
 with sigma of 0.04
 C21A-C25A \\sim C21B-C25B
 with sigma of 0.04
 C11A-C3A \\sim C11B-C3B
 with sigma of 0.04
 C23A-C25A \\sim C23B-C25B
 with sigma of 0.04
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.04
 C12A-C14A \\sim C12B-C14B
 with sigma of 0.04
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.04
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.04
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.04
 K1A-O3A \\sim K1B-O5B \\sim K1A-O4A \\sim K1B-O6B \\sim K1A-O6A \\sim K1A-O8A
\\sim K1B-O8B \\sim K1A-O5A
 \\sim K1B-O7B \\sim K1A-O7A \\sim K1B-O3B \\sim K1B-O4B
 with sigma of 0.02
 K1B-N3B \\sim K1A-N3A \\sim K1B-N4B \\sim K1A-N4A
 with sigma of 0.02
 O6B-C44B \\sim O6B-C49B \\sim O5B-C43B \\sim O5B-C38B \\sim O4B-C47B \\sim
O4B-C42B \\sim O3B-C41B ~
 O3B-C36B \\sim O7B-C40B \\sim O7B-C45B \\sim O8B-C51B \\sim O8B-C46B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34A \\sim C34B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.04 within 2A
C33A \\sim C33B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C32A \\sim C32B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C31A \\sim C31B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
P1A \\sim P1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C7A \\sim C7B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C27A \\sim C27B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C20B \\sim C20A: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C19A \\sim C19B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C18A \\sim C18B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C17A \\sim C17B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
C15A \\sim C15B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.009 within 2A
Uanis(C45A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.009
Uanis(C44B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.009
Uanis(C50B) \\sim Ueq, Uanis(C52A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.009
Uanis(C16A) = Uanis(C16B)
Uanis(N2B) = Uanis(N2A)
Uanis(N1B) = Uanis(N1A)
Uanis(O2B) = Uanis(O2A)
Uanis(O1A) = Uanis(O1B)
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C26A) = Uanis(C26B)
Uanis(C25B) = Uanis(C25A)
Uanis(C24B) = Uanis(C24A)
Uanis(C23B) = Uanis(C23A)
Uanis(C6B) = Uanis(C6A)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C11B) = Uanis(C11A)
Uanis(C13A) = Uanis(C13B)
Uanis(C14B) = Uanis(C14A)
Uanis(C12A) = Uanis(C12B)
4. Rigid body (RIGU) restrains
 P1B, O1B, O2B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B,
 C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B,
 C24B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P1A, O1A, O2A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
 C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A,
 C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1A, O3A, O4A, O5A, O6A, O7A, O8A, N3A, N4A, C35A, C36A, C37A, C38A, C39A,
 C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1B, O3B, O4B, O5B, O6B, O7B, O8B, N3B, N4B, C35B, C36B, C37B, C38B, C39B,
 C40B, C41B, C42B, C43B, C44B, C45B, C46B, C47B, C48B, C49B, C50B, C51B, C52B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(K1B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=Sof(N3B)=
 Sof(N4B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=
 Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=
 Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=
 Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=
 Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(K1A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N3A)=
 Sof(N4A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=
 Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(P1B)=Sof(O1B)=Sof(O2B)=Sof(N1B)=Sof(N2B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=
 Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(H8BA)=
 Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=
 Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(C32B)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(P1A)=Sof(O1A)=Sof(O2A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C40A(H40A,H40B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,H43B),
 C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,
 H48B), C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B),
 C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,
 H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D),
 C44B(H44C,H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,
 H48D), C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D)
6.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C12A(H12A,
 H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C28A(H28A,H28B,H28C),
 C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C33A(H33A,
 H33B,H33C), C34A(H34A,H34B,H34C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,
 H14E,H14F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F)
6.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C24A(H24A), C26A(H26A), C3B(H3B), C5B(H5B), C17B(H17B), C18B(H18B), C19B(H19B),
  C20B(H20B), C24B(H24B), C26B(H26B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H80 K N4 O8 P'
_chemical_formula_moiety         'C18 H36 K N2 O6, 1(C34 H44 N2 O2 P)'
_chemical_formula_weight         959.27
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9091(6)
_cell_length_b                   16.9235(8)
_cell_length_c                   21.9544(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.203(2)
_cell_angle_gamma                90
_cell_volume                     5393.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      27.878
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.9526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            189301
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13376
_reflns_number_gt                12136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'The frames show typical satelites from modulation. A supercell with 3x the volume can be found and give a structure solution, but refinement in the small unit cell ignoring the satellites entirely is more stable. The modulation could be treated reasonably well as whole molecule disorder in two parts. More disorder is apparent for the cryptand, but due to the poor data to parameter ratio this was not further modelled.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+5.9136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13376
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     1801
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
K1A K 0.26846(10) 0.51895(8) 0.41213(6) 0.0412(3) Uani 0.5705(16) 1 d D . P A 1
O3A O 0.33588(19) 0.67460(15) 0.40125(11) 0.0373(5) Uani 0.5705(16) 1 d D . P A
1
O4A O 0.2164(3) 0.6423(2) 0.48136(15) 0.0585(10) Uani 0.5705(16) 1 d D . P A 1
O5A O 0.1803(4) 0.4993(4) 0.2865(3) 0.0454(10) Uani 0.5705(16) 1 d D . P A 1
O6A O 0.0916(2) 0.4495(2) 0.38140(16) 0.0606(9) Uani 0.5705(16) 1 d D . P A 1
O7A O 0.4300(3) 0.4333(2) 0.40932(17) 0.0694(10) Uani 0.5705(16) 1 d D . P A 1
O8A O 0.3447(3) 0.4184(3) 0.51469(17) 0.0791(10) Uani 0.5705(16) 1 d D . P A 1
N3A N 0.3710(3) 0.55290(19) 0.31198(16) 0.0497(8) Uani 0.5705(16) 1 d D . P A 1
N4A N 0.1636(3) 0.4883(3) 0.51477(19) 0.0742(11) Uani 0.5705(16) 1 d D . P A 1
C35A C 0.4155(6) 0.6301(4) 0.3257(5) 0.063(2) Uani 0.5705(16) 1 d D . P A 1
H35A H 0.438519 0.647510 0.289018 0.075 Uiso 0.5705(16) 1 calc R U P A 1
H35B H 0.469418 0.624313 0.361377 0.075 Uiso 0.5705(16) 1 calc R U P A 1
C36A C 0.3527(4) 0.6933(2) 0.34143(19) 0.0531(11) Uani 0.5705(16) 1 d D . P A 1
H36A H 0.382311 0.745782 0.342620 0.064 Uiso 0.5705(16) 1 calc R U P A 1
H36B H 0.294011 0.694430 0.309393 0.064 Uiso 0.5705(16) 1 calc R U P A 1
C37A C 0.3049(4) 0.5544(3) 0.2508(2) 0.0536(10) Uani 0.5705(16) 1 d D . P A 1
H37A H 0.339436 0.550136 0.217394 0.064 Uiso 0.5705(16) 1 calc R U P A 1
H37B H 0.272790 0.606020 0.245837 0.064 Uiso 0.5705(16) 1 calc R U P A 1
C38A C 0.2342(3) 0.4896(2) 0.24227(18) 0.0481(9) Uani 0.5705(16) 1 d D . P A 1
H38A H 0.194632 0.491717 0.199450 0.058 Uiso 0.5705(16) 1 calc R U P A 1
H38B H 0.265243 0.437470 0.248039 0.058 Uiso 0.5705(16) 1 calc R U P A 1
C39A C 0.4406(4) 0.4922(3) 0.3119(3) 0.0658(12) Uani 0.5705(16) 1 d D . P A 1
H39A H 0.485491 0.512541 0.288748 0.079 Uiso 0.5705(16) 1 calc R U P A 1
H39B H 0.410211 0.445412 0.289065 0.079 Uiso 0.5705(16) 1 calc R U P A 1
C40A C 0.4927(6) 0.4664(5) 0.3772(4) 0.0756(18) Uani 0.5705(16) 1 d D . P A 1
H40A H 0.540255 0.426911 0.373646 0.091 Uiso 0.5705(16) 1 calc R U P A 1
H40B H 0.523885 0.512517 0.400601 0.091 Uiso 0.5705(16) 1 calc R U P A 1
C41A C 0.2745(3) 0.7327(3) 0.4170(2) 0.0434(8) Uani 0.5705(16) 1 d D . P A 1
H41A H 0.214583 0.730663 0.386226 0.052 Uiso 0.5705(16) 1 calc R U P A 1
H41B H 0.300912 0.786160 0.415416 0.052 Uiso 0.5705(16) 1 calc R U P A 1
C42A C 0.2606(3) 0.7169(3) 0.4812(2) 0.0460(10) Uani 0.5705(16) 1 d D . P A 1
H42A H 0.320739 0.716468 0.511755 0.055 Uiso 0.5705(16) 1 calc R U P A 1
H42B H 0.222037 0.759024 0.493383 0.055 Uiso 0.5705(16) 1 calc R U P A 1
C43A C 0.1012(4) 0.4495(3) 0.2740(2) 0.0507(10) Uani 0.5705(16) 1 d D . P A 1
H43A H 0.120660 0.393427 0.277118 0.061 Uiso 0.5705(16) 1 calc R U P A 1
H43B H 0.064641 0.459127 0.231001 0.061 Uiso 0.5705(16) 1 calc R U P A 1
C44A C 0.0430(3) 0.4662(3) 0.3205(2) 0.0590(11) Uani 0.5705(16) 1 d D . P A 1
H44A H 0.024377 0.522491 0.317583 0.071 Uiso 0.5705(16) 1 calc R U P A 1
H44B H -0.013543 0.433595 0.310243 0.071 Uiso 0.5705(16) 1 calc R U P A 1
C45A C 0.4201(3) 0.3775(4) 0.4373(3) 0.0617(11) Uani 0.5705(16) 1 d D U P A 1
H45A H 0.476372 0.346138 0.437945 0.074 Uiso 0.5705(16) 1 calc R U P A 1
H45B H 0.369690 0.348783 0.408732 0.074 Uiso 0.5705(16) 1 calc R U P A 1
C46A C 0.4019(6) 0.3631(6) 0.4999(4) 0.0906(19) Uani 0.5705(16) 1 d D . P A 1
H46A H 0.373910 0.310200 0.500549 0.109 Uiso 0.5705(16) 1 calc R U P A 1
H46B H 0.460879 0.363757 0.531631 0.109 Uiso 0.5705(16) 1 calc R U P A 1
C47A C 0.1937(4) 0.6324(4) 0.5405(2) 0.0656(15) Uani 0.5705(16) 1 d D . P A 1
H47A H 0.164149 0.680769 0.552020 0.079 Uiso 0.5705(16) 1 calc R U P A 1
H47B H 0.249881 0.621521 0.573300 0.079 Uiso 0.5705(16) 1 calc R U P A 1
C48A C 0.1273(4) 0.5626(4) 0.5340(2) 0.0781(14) Uani 0.5705(16) 1 d D . P A 1
H48A H 0.110657 0.554149 0.574631 0.094 Uiso 0.5705(16) 1 calc R U P A 1
H48B H 0.070208 0.576427 0.502902 0.094 Uiso 0.5705(16) 1 calc R U P A 1
C49A C 0.0343(4) 0.4558(4) 0.4246(3) 0.0785(15) Uani 0.5705(16) 1 d D . P A 1
H49A H -0.019665 0.420519 0.411777 0.094 Uiso 0.5705(16) 1 calc R U P A 1
H49B H 0.011613 0.510762 0.425152 0.094 Uiso 0.5705(16) 1 calc R U P A 1
C50A C 0.0881(5) 0.4332(4) 0.4888(3) 0.091(2) Uani 0.5705(16) 1 d D . P A 1
H50A H 0.045630 0.430855 0.517409 0.109 Uiso 0.5705(16) 1 calc R U P A 1
H50B H 0.114158 0.379725 0.486840 0.109 Uiso 0.5705(16) 1 calc R U P A 1
C51A C 0.2896(6) 0.3844(4) 0.5514(3) 0.0823(16) Uani 0.5705(16) 1 d D . P A 1
H51A H 0.328492 0.361202 0.589867 0.099 Uiso 0.5705(16) 1 calc R U P A 1
H51B H 0.250695 0.342027 0.527820 0.099 Uiso 0.5705(16) 1 calc R U P A 1
C52A C 0.2298(6) 0.4498(4) 0.5679(3) 0.0842(15) Uani 0.5705(16) 1 d D U P A 1
H52A H 0.194208 0.427924 0.596930 0.101 Uiso 0.5705(16) 1 calc R U P A 1
H52B H 0.270822 0.491303 0.590837 0.101 Uiso 0.5705(16) 1 calc R U P A 1
K1B K 0.28434(12) 0.49418(13) 0.40215(8) 0.0398(5) Uani 0.4295(16) 1 d D . P A
2
O3B O 0.4604(2) 0.5157(2) 0.37328(15) 0.0384(8) Uani 0.4295(16) 1 d D . P A 2
O4B O 0.4575(5) 0.3994(4) 0.4666(3) 0.0887(17) Uani 0.4295(16) 1 d D . P A 2
O5B O 0.2437(3) 0.6548(3) 0.4239(2) 0.0613(10) Uani 0.4295(16) 1 d D . P A 2
O6B O 0.2629(3) 0.5446(4) 0.52265(19) 0.0698(11) Uani 0.4295(16) 1 d D . P A 2
O7B O 0.1577(4) 0.4933(5) 0.2873(3) 0.0376(13) Uani 0.4295(16) 1 d D . P A 2
O8B O 0.1218(2) 0.4006(3) 0.38523(16) 0.0393(7) Uani 0.4295(16) 1 d D . P A 2
N3B N 0.3033(3) 0.6158(3) 0.3113(2) 0.0415(9) Uani 0.4295(16) 1 d D . P A 2
N4B N 0.2654(3) 0.3725(4) 0.4991(2) 0.0649(12) Uani 0.4295(16) 1 d D . P A 2
C35B C 0.4015(5) 0.6326(6) 0.3134(6) 0.0433(17) Uani 0.4295(16) 1 d D . P A 2
H35C H 0.426960 0.666268 0.350197 0.052 Uiso 0.4295(16) 1 calc R U P A 2
H35D H 0.405967 0.662463 0.275437 0.052 Uiso 0.4295(16) 1 calc R U P A 2
C36B C 0.4588(4) 0.5578(3) 0.3173(2) 0.0436(11) Uani 0.4295(16) 1 d D . P A 2
H36C H 0.432950 0.523597 0.280971 0.052 Uiso 0.4295(16) 1 calc R U P A 2
H36D H 0.522633 0.571822 0.315476 0.052 Uiso 0.4295(16) 1 calc R U P A 2
C37B C 0.2596(4) 0.6913(4) 0.3220(3) 0.0558(13) Uani 0.4295(16) 1 d D . P A 2
H37C H 0.192139 0.687012 0.305792 0.067 Uiso 0.4295(16) 1 calc R U P A 2
H37D H 0.282441 0.733777 0.298493 0.067 Uiso 0.4295(16) 1 calc R U P A 2
C38B C 0.2797(5) 0.7130(5) 0.3907(3) 0.0621(15) Uani 0.4295(16) 1 d D . P A 2
H38C H 0.347119 0.717305 0.407323 0.075 Uiso 0.4295(16) 1 calc R U P A 2
H38D H 0.251593 0.764760 0.395990 0.075 Uiso 0.4295(16) 1 calc R U P A 2
C39B C 0.2577(4) 0.5820(4) 0.2503(3) 0.0488(12) Uani 0.4295(16) 1 d D . P A 2
H39C H 0.294739 0.536715 0.241309 0.059 Uiso 0.4295(16) 1 calc R U P A 2
H39D H 0.257040 0.622302 0.217536 0.059 Uiso 0.4295(16) 1 calc R U P A 2
C40B C 0.1603(4) 0.5542(3) 0.2460(3) 0.0495(12) Uani 0.4295(16) 1 d D . P A 2
H40C H 0.122791 0.598911 0.255446 0.059 Uiso 0.4295(16) 1 calc R U P A 2
H40D H 0.133261 0.536195 0.202867 0.059 Uiso 0.4295(16) 1 calc R U P A 2
C41B C 0.5052(5) 0.4422(5) 0.3729(5) 0.0512(17) Uani 0.4295(16) 1 d D . P A 2
H41C H 0.567026 0.450400 0.364616 0.061 Uiso 0.4295(16) 1 calc R U P A 2
H41D H 0.469217 0.408239 0.339333 0.061 Uiso 0.4295(16) 1 calc R U P A 2
C42B C 0.5143(3) 0.4010(4) 0.4376(3) 0.0580(15) Uani 0.4295(16) 1 d D . P A 2
H42C H 0.529807 0.345131 0.431258 0.070 Uiso 0.4295(16) 1 calc R U P A 2
H42D H 0.569599 0.424276 0.465544 0.070 Uiso 0.4295(16) 1 calc R U P A 2
C43B C 0.2480(6) 0.6755(7) 0.4857(3) 0.0703(17) Uani 0.4295(16) 1 d D . P A 2
H43C H 0.209942 0.723254 0.486503 0.084 Uiso 0.4295(16) 1 calc R U P A 2
H43D H 0.312476 0.689051 0.506112 0.084 Uiso 0.4295(16) 1 calc R U P A 2
C44B C 0.2147(8) 0.6099(6) 0.5237(6) 0.091(2) Uani 0.4295(16) 1 d D U P A 2
H44C H 0.221382 0.627552 0.567453 0.110 Uiso 0.4295(16) 1 calc R U P A 2
H44D H 0.148660 0.599065 0.505813 0.110 Uiso 0.4295(16) 1 calc R U P A 2
C45B C 0.0683(4) 0.4687(4) 0.2893(3) 0.0393(12) Uani 0.4295(16) 1 d D . P A 2
H45C H 0.030763 0.462391 0.246140 0.047 Uiso 0.4295(16) 1 calc R U P A 2
H45D H 0.038757 0.509545 0.310465 0.047 Uiso 0.4295(16) 1 calc R U P A 2
C46B C 0.0713(4) 0.3912(3) 0.3240(2) 0.0433(10) Uani 0.4295(16) 1 d D . P A 2
H46C H 0.007867 0.374011 0.324111 0.052 Uiso 0.4295(16) 1 calc R U P A 2
H46D H 0.100179 0.350115 0.302737 0.052 Uiso 0.4295(16) 1 calc R U P A 2
C47B C 0.4290(6) 0.3361(7) 0.4922(7) 0.097(4) Uani 0.4295(16) 1 d D . P A 2
H47C H 0.463789 0.337260 0.536377 0.116 Uiso 0.4295(16) 1 calc R U P A 2
H47D H 0.454197 0.290904 0.472842 0.116 Uiso 0.4295(16) 1 calc R U P A 2
C48B C 0.3301(5) 0.3096(6) 0.4953(4) 0.088(2) Uani 0.4295(16) 1 d D . P A 2
H48C H 0.304354 0.277404 0.457753 0.106 Uiso 0.4295(16) 1 calc R U P A 2
H48D H 0.335043 0.274938 0.532274 0.106 Uiso 0.4295(16) 1 calc R U P A 2
C49B C 0.2320(6) 0.4945(6) 0.5631(4) 0.0764(18) Uani 0.4295(16) 1 d D . P A 2
H49C H 0.164432 0.487460 0.549656 0.092 Uiso 0.4295(16) 1 calc R U P A 2
H49D H 0.246873 0.516272 0.606054 0.092 Uiso 0.4295(16) 1 calc R U P A 2
C50B C 0.2802(6) 0.4172(5) 0.5610(4) 0.0621(16) Uani 0.4295(16) 1 d D U P A 2
H50C H 0.261920 0.381683 0.591908 0.074 Uiso 0.4295(16) 1 calc R U P A 2
H50D H 0.347154 0.426905 0.575703 0.074 Uiso 0.4295(16) 1 calc R U P A 2
C51B C 0.1297(4) 0.3276(4) 0.4178(3) 0.0538(13) Uani 0.4295(16) 1 d D . P A 2
H51C H 0.168884 0.290977 0.400104 0.065 Uiso 0.4295(16) 1 calc R U P A 2
H51D H 0.068010 0.303333 0.412678 0.065 Uiso 0.4295(16) 1 calc R U P A 2
C52B C 0.1712(4) 0.3407(5) 0.4856(3) 0.0687(19) Uani 0.4295(16) 1 d D . P A 2
H52C H 0.131439 0.377666 0.502510 0.082 Uiso 0.4295(16) 1 calc R U P A 2
H52D H 0.171709 0.289808 0.507971 0.082 Uiso 0.4295(16) 1 calc R U P A 2
P1A P 0.27277(15) 0.90612(12) 0.23129(12) 0.0238(3) Uani 0.642(2) 1 d D U P B 1
O1A O 0.2260(4) 0.9567(3) 0.2893(3) 0.0281(6) Uani 0.642(2) 1 d D . P B 1
O2A O 0.3689(3) 0.8921(4) 0.2919(3) 0.0245(6) Uani 0.642(2) 1 d D . P B 1
N1A N 0.1820(2) 0.83638(18) 0.23014(17) 0.0292(7) Uani 0.642(2) 1 d D . P B 1
N2A N 0.3237(2) 0.8221(2) 0.19139(17) 0.0293(6) Uani 0.642(2) 1 d D . P B 1
C1A C 0.1660(6) 0.9154(4) 0.3147(4) 0.0304(13) Uani 0.642(2) 1 d D . P B 1
C2A C 0.1358(3) 0.9438(3) 0.3683(2) 0.0280(6) Uani 0.642(2) 1 d D . P B 1
C3A C 0.0726(2) 0.8923(2) 0.3873(2) 0.0307(7) Uani 0.642(2) 1 d D . P B 1
H3A H 0.050975 0.905565 0.423459 0.037 Uiso 0.642(2) 1 calc R U P B 1
C4A C 0.0406(2) 0.8232(3) 0.35543(17) 0.0317(7) Uani 0.642(2) 1 d D . P B 1
C5A C 0.0699(5) 0.8030(4) 0.3011(3) 0.0394(9) Uani 0.642(2) 1 d D . P B 1
H5A H 0.043219 0.758066 0.278027 0.047 Uiso 0.642(2) 1 calc R U P B 1
C6A C 0.1365(3) 0.8459(3) 0.2792(3) 0.0317(10) Uani 0.642(2) 1 d D . P B 1
C7A C -0.0286(2) 0.7701(2) 0.3790(2) 0.0390(7) Uani 0.642(2) 1 d D U P B 1
C8A C -0.1178(4) 0.8149(4) 0.3765(4) 0.0479(14) Uani 0.642(2) 1 d D . P B 1
H8AA H -0.104512 0.863405 0.401359 0.072 Uiso 0.642(2) 1 calc R U P B 1
H8AB H -0.146379 0.828478 0.333039 0.072 Uiso 0.642(2) 1 calc R U P B 1
H8AC H -0.160037 0.781717 0.393632 0.072 Uiso 0.642(2) 1 calc R U P B 1
C9A C 0.0120(4) 0.7470(4) 0.4471(3) 0.093(2) Uani 0.642(2) 1 d D . P B 1
H9AA H 0.069643 0.717952 0.449872 0.140 Uiso 0.642(2) 1 calc R U P B 1
H9AB H 0.024187 0.794752 0.472913 0.140 Uiso 0.642(2) 1 calc R U P B 1
H9AC H -0.031942 0.713401 0.462228 0.140 Uiso 0.642(2) 1 calc R U P B 1
C10A C -0.0521(4) 0.6951(3) 0.3399(3) 0.0626(12) Uani 0.642(2) 1 d D . P B 1
H10A H 0.004400 0.665114 0.340763 0.094 Uiso 0.642(2) 1 calc R U P B 1
H10B H -0.094739 0.662660 0.357225 0.094 Uiso 0.642(2) 1 calc R U P B 1
H10C H -0.081081 0.709420 0.296633 0.094 Uiso 0.642(2) 1 calc R U P B 1
C11A C 0.1713(3) 1.0183(2) 0.4055(2) 0.0319(6) Uani 0.642(2) 1 d D . P B 1
C12A C 0.1461(6) 1.0911(3) 0.3627(4) 0.0439(11) Uani 0.642(2) 1 d D . P B 1
H12A H 0.168658 1.139096 0.386246 0.066 Uiso 0.642(2) 1 calc R U P B 1
H12B H 0.174680 1.086347 0.326813 0.066 Uiso 0.642(2) 1 calc R U P B 1
H12C H 0.079043 1.094202 0.347739 0.066 Uiso 0.642(2) 1 calc R U P B 1
C13A C 0.1295(3) 1.0302(3) 0.4632(2) 0.0411(8) Uani 0.642(2) 1 d D . P B 1
H13A H 0.154543 1.078604 0.485209 0.062 Uiso 0.642(2) 1 calc R U P B 1
H13B H 0.062373 1.034729 0.449553 0.062 Uiso 0.642(2) 1 calc R U P B 1
H13C H 0.145141 0.984917 0.491455 0.062 Uiso 0.642(2) 1 calc R U P B 1
C14A C 0.2769(3) 1.0122(3) 0.4292(2) 0.0351(8) Uani 0.642(2) 1 d D . P B 1
H14A H 0.300030 1.059763 0.453135 0.053 Uiso 0.642(2) 1 calc R U P B 1
H14B H 0.291987 0.965615 0.456154 0.053 Uiso 0.642(2) 1 calc R U P B 1
H14C H 0.305570 1.007308 0.393454 0.053 Uiso 0.642(2) 1 calc R U P B 1
C15A C 0.1789(2) 0.7718(2) 0.18918(17) 0.0327(7) Uani 0.642(2) 1 d D U P B 1
C16A C 0.2617(2) 0.7622(2) 0.16926(15) 0.0307(6) Uani 0.642(2) 1 d D . P B 1
C17A C 0.2715(3) 0.6994(2) 0.13042(16) 0.0388(7) Uani 0.642(2) 1 d D U P B 1
H17A H 0.328096 0.691483 0.118363 0.047 Uiso 0.642(2) 1 calc R U P B 1
C18A C 0.1976(3) 0.6480(2) 0.10921(18) 0.0481(8) Uani 0.642(2) 1 d D U P B 1
H18A H 0.204314 0.604856 0.082968 0.058 Uiso 0.642(2) 1 calc R U P B 1
C19A C 0.1154(3) 0.6595(3) 0.1260(2) 0.0523(9) Uani 0.642(2) 1 d D U P B 1
H19A H 0.065063 0.625085 0.110207 0.063 Uiso 0.642(2) 1 calc R U P B 1
C20A C 0.1049(3) 0.7210(3) 0.16600(19) 0.0455(8) Uani 0.642(2) 1 d D U P B 1
H20A H 0.047834 0.728408 0.177491 0.055 Uiso 0.642(2) 1 calc R U P B 1
C21A C 0.4161(2) 0.8104(2) 0.21989(17) 0.0268(6) Uani 0.642(2) 1 d D . P B 1
C22A C 0.4408(3) 0.8518(3) 0.2761(2) 0.0239(7) Uani 0.642(2) 1 d D . P B 1
C23A C 0.5298(3) 0.8493(3) 0.31337(19) 0.0298(7) Uani 0.642(2) 1 d D . P B 1
C24A C 0.5935(3) 0.8026(2) 0.29122(17) 0.0313(7) Uani 0.642(2) 1 d D . P B 1
H24A H 0.654944 0.799885 0.315468 0.038 Uiso 0.642(2) 1 calc R U P B 1
C25A C 0.5711(2) 0.7602(2) 0.23565(17) 0.0293(6) Uani 0.642(2) 1 d D . P B 1
C26A C 0.4814(2) 0.7646(2) 0.19979(17) 0.0313(6) Uani 0.642(2) 1 d D . P B 1
H26A H 0.464632 0.736278 0.161495 0.038 Uiso 0.642(2) 1 calc R U P B 1
C27A C 0.6446(2) 0.7103(2) 0.2147(2) 0.0375(7) Uani 0.642(2) 1 d D U P B 1
C28A C 0.7217(3) 0.7649(3) 0.2038(2) 0.0336(9) Uani 0.642(2) 1 d D . P B 1
H28A H 0.748340 0.793616 0.242420 0.050 Uiso 0.642(2) 1 calc R U P B 1
H28B H 0.769665 0.733186 0.191461 0.050 Uiso 0.642(2) 1 calc R U P B 1
H28C H 0.696313 0.802673 0.170463 0.050 Uiso 0.642(2) 1 calc R U P B 1
C29A C 0.6050(3) 0.6667(3) 0.1532(3) 0.0688(16) Uani 0.642(2) 1 d D . P B 1
H29A H 0.653824 0.635629 0.141274 0.103 Uiso 0.642(2) 1 calc R U P B 1
H29B H 0.555389 0.631435 0.158680 0.103 Uiso 0.642(2) 1 calc R U P B 1
H29C H 0.580656 0.705232 0.120192 0.103 Uiso 0.642(2) 1 calc R U P B 1
C30A C 0.6856(3) 0.6503(2) 0.2660(3) 0.0573(11) Uani 0.642(2) 1 d D . P B 1
H30A H 0.710844 0.678303 0.305259 0.086 Uiso 0.642(2) 1 calc R U P B 1
H30B H 0.637369 0.613757 0.271998 0.086 Uiso 0.642(2) 1 calc R U P B 1
H30C H 0.734908 0.620493 0.253544 0.086 Uiso 0.642(2) 1 calc R U P B 1
C31A C 0.5546(4) 0.8925(4) 0.3759(2) 0.0435(10) Uani 0.642(2) 1 d D U P B 1
C32A C 0.5355(7) 0.9802(4) 0.3693(4) 0.0510(18) Uani 0.642(2) 1 d D U P B 1
H32A H 0.552470 1.005232 0.410545 0.076 Uiso 0.642(2) 1 calc R U P B 1
H32B H 0.571940 1.003316 0.341832 0.076 Uiso 0.642(2) 1 calc R U P B 1
H32C H 0.469856 0.988783 0.351154 0.076 Uiso 0.642(2) 1 calc R U P B 1
C33A C 0.6568(4) 0.8783(6) 0.4086(3) 0.087(3) Uani 0.642(2) 1 d D U P B 1
H33A H 0.668678 0.821378 0.412744 0.131 Uiso 0.642(2) 1 calc R U P B 1
H33B H 0.696504 0.901925 0.383596 0.131 Uiso 0.642(2) 1 calc R U P B 1
H33C H 0.669914 0.902634 0.450211 0.131 Uiso 0.642(2) 1 calc R U P B 1
C34A C 0.4962(8) 0.8587(9) 0.4198(4) 0.062(2) Uani 0.642(2) 1 d D U P B 1
H34A H 0.507188 0.801711 0.424965 0.093 Uiso 0.642(2) 1 calc R U P B 1
H34B H 0.513821 0.884700 0.460661 0.093 Uiso 0.642(2) 1 calc R U P B 1
H34C H 0.430772 0.868206 0.401552 0.093 Uiso 0.642(2) 1 calc R U P B 1
P1B P 0.2573(3) 0.9235(2) 0.2310(2) 0.0235(5) Uani 0.358(2) 1 d D U P B 2
O1B O 0.2166(9) 0.9707(6) 0.2933(6) 0.0281(6) Uani 0.358(2) 1 d D . P B 2
O2B O 0.3559(6) 0.9026(9) 0.2868(5) 0.0245(6) Uani 0.358(2) 1 d D . P B 2
N1B N 0.1636(5) 0.8581(4) 0.2279(3) 0.0292(7) Uani 0.358(2) 1 d D . P B 2
N2B N 0.2977(4) 0.8390(4) 0.1848(3) 0.0293(6) Uani 0.358(2) 1 d D . P B 2
C1B C 0.1533(12) 0.9244(9) 0.3123(7) 0.0304(13) Uani 0.358(2) 1 d D . P B 2
C2B C 0.1195(6) 0.9268(5) 0.3656(4) 0.0280(6) Uani 0.358(2) 1 d D . P B 2
C3B C 0.0520(5) 0.8737(5) 0.3745(4) 0.0307(7) Uani 0.358(2) 1 d D . P B 2
H3B H 0.023852 0.883146 0.408555 0.037 Uiso 0.358(2) 1 calc R U P B 2
C4B C 0.0229(5) 0.8081(5) 0.3372(3) 0.0317(7) Uani 0.358(2) 1 d D . P B 2
C5B C 0.0642(11) 0.7932(8) 0.2872(6) 0.0394(9) Uani 0.358(2) 1 d D . P B 2
H5B H 0.056181 0.746320 0.262768 0.047 Uiso 0.358(2) 1 calc R U P B 2
C6B C 0.1208(8) 0.8596(6) 0.2779(5) 0.0317(10) Uani 0.358(2) 1 d D . P B 2
C7B C -0.0491(5) 0.7508(4) 0.3538(4) 0.0395(11) Uani 0.358(2) 1 d D U P B 2
C8B C -0.1333(7) 0.7981(7) 0.3617(6) 0.046(2) Uani 0.358(2) 1 d D . P B 2
H8BA H -0.160716 0.825270 0.322469 0.069 Uiso 0.358(2) 1 calc R U P B 2
H8BB H -0.178785 0.762092 0.372573 0.069 Uiso 0.358(2) 1 calc R U P B 2
H8BC H -0.114362 0.837071 0.395169 0.069 Uiso 0.358(2) 1 calc R U P B 2
C9B C -0.0051(6) 0.7079(7) 0.4139(5) 0.073(3) Uani 0.358(2) 1 d D . P B 2
H9BA H 0.048541 0.678046 0.407818 0.110 Uiso 0.358(2) 1 calc R U P B 2
H9BB H 0.014524 0.746437 0.447579 0.110 Uiso 0.358(2) 1 calc R U P B 2
H9BC H -0.049898 0.671459 0.424983 0.110 Uiso 0.358(2) 1 calc R U P B 2
C10B C -0.0830(6) 0.6901(5) 0.3014(5) 0.0560(18) Uani 0.358(2) 1 d D . P B 2
H10D H -0.111404 0.717806 0.262568 0.084 Uiso 0.358(2) 1 calc R U P B 2
H10E H -0.030625 0.658787 0.294883 0.084 Uiso 0.358(2) 1 calc R U P B 2
H10F H -0.128411 0.655013 0.313260 0.084 Uiso 0.358(2) 1 calc R U P B 2
C11B C 0.1540(6) 0.9993(5) 0.4046(4) 0.0319(6) Uani 0.358(2) 1 d D . P B 2
C12B C 0.1368(12) 1.0743(7) 0.3646(8) 0.0439(11) Uani 0.358(2) 1 d D . P B 2
H12D H 0.159585 1.120297 0.390631 0.066 Uiso 0.358(2) 1 calc R U P B 2
H12E H 0.169296 1.070318 0.330590 0.066 Uiso 0.358(2) 1 calc R U P B 2
H12F H 0.070606 1.080196 0.346876 0.066 Uiso 0.358(2) 1 calc R U P B 2
C13B C 0.1052(6) 1.0090(5) 0.4582(5) 0.0411(8) Uani 0.358(2) 1 d D . P B 2
H13D H 0.128748 1.056154 0.482489 0.062 Uiso 0.358(2) 1 calc R U P B 2
H13E H 0.038824 1.014609 0.441096 0.062 Uiso 0.358(2) 1 calc R U P B 2
H13F H 0.116846 0.962337 0.485275 0.062 Uiso 0.358(2) 1 calc R U P B 2
C14B C 0.2587(5) 0.9926(6) 0.4316(5) 0.0351(8) Uani 0.358(2) 1 d D . P B 2
H14D H 0.280522 1.039587 0.456722 0.053 Uiso 0.358(2) 1 calc R U P B 2
H14E H 0.271606 0.945401 0.458068 0.053 Uiso 0.358(2) 1 calc R U P B 2
H14F H 0.290445 0.988454 0.397296 0.053 Uiso 0.358(2) 1 calc R U P B 2
C15B C 0.1504(4) 0.7973(4) 0.1841(3) 0.0301(9) Uani 0.358(2) 1 d D U P B 2
C16B C 0.2294(4) 0.7836(4) 0.1607(3) 0.0307(6) Uani 0.358(2) 1 d D . P B 2
C17B C 0.2302(5) 0.7228(4) 0.1182(3) 0.0380(11) Uani 0.358(2) 1 d D U P B 2
H17B H 0.284452 0.711745 0.103902 0.046 Uiso 0.358(2) 1 calc R U P B 2
C18B C 0.1498(5) 0.6781(4) 0.0965(3) 0.0466(12) Uani 0.358(2) 1 d D U P B 2
H18B H 0.149624 0.635907 0.067928 0.056 Uiso 0.358(2) 1 calc R U P B 2
C19B C 0.0718(5) 0.6953(4) 0.1167(3) 0.0476(11) Uani 0.358(2) 1 d D U P B 2
H19B H 0.017072 0.666282 0.100286 0.057 Uiso 0.358(2) 1 calc R U P B 2
C20B C 0.0705(4) 0.7544(4) 0.1608(3) 0.0397(11) Uani 0.358(2) 1 d D U P B 2
H20B H 0.015924 0.765030 0.174758 0.048 Uiso 0.358(2) 1 calc R U P B 2
C21B C 0.3905(5) 0.8229(5) 0.2078(3) 0.0268(6) Uani 0.358(2) 1 d D . P B 2
C22B C 0.4227(6) 0.8620(6) 0.2655(4) 0.0239(7) Uani 0.358(2) 1 d D . P B 2
C23B C 0.5134(6) 0.8574(7) 0.2986(4) 0.0298(7) Uani 0.358(2) 1 d D . P B 2
C24B C 0.5722(5) 0.8103(5) 0.2703(3) 0.0313(7) Uani 0.358(2) 1 d D . P B 2
H24B H 0.635010 0.805299 0.291532 0.038 Uiso 0.358(2) 1 calc R U P B 2
C25B C 0.5424(5) 0.7709(4) 0.2132(3) 0.0293(6) Uani 0.358(2) 1 d D . P B 2
C26B C 0.4509(4) 0.7779(4) 0.1826(3) 0.0313(6) Uani 0.358(2) 1 d D . P B 2
H26B H 0.429109 0.751524 0.143826 0.038 Uiso 0.358(2) 1 calc R U P B 2
C27B C 0.6133(5) 0.7216(4) 0.1877(3) 0.0356(10) Uani 0.358(2) 1 d D U P B 2
C28B C 0.6964(5) 0.7743(5) 0.1825(4) 0.0347(17) Uani 0.358(2) 1 d D . P B 2
H28D H 0.674764 0.818577 0.154237 0.052 Uiso 0.358(2) 1 calc R U P B 2
H28E H 0.726092 0.794683 0.224025 0.052 Uiso 0.358(2) 1 calc R U P B 2
H28F H 0.740783 0.742871 0.166104 0.052 Uiso 0.358(2) 1 calc R U P B 2
C29B C 0.5713(5) 0.6889(4) 0.1225(4) 0.0442(15) Uani 0.358(2) 1 d D . P B 2
H29D H 0.549128 0.732725 0.093790 0.066 Uiso 0.358(2) 1 calc R U P B 2
H29E H 0.618126 0.659060 0.107308 0.066 Uiso 0.358(2) 1 calc R U P B 2
H29F H 0.519614 0.653967 0.124525 0.066 Uiso 0.358(2) 1 calc R U P B 2
C30B C 0.6474(5) 0.6529(4) 0.2318(4) 0.0416(13) Uani 0.358(2) 1 d D . P B 2
H30D H 0.674433 0.673342 0.273734 0.062 Uiso 0.358(2) 1 calc R U P B 2
H30E H 0.595564 0.618057 0.233600 0.062 Uiso 0.358(2) 1 calc R U P B 2
H30F H 0.694077 0.623150 0.216383 0.062 Uiso 0.358(2) 1 calc R U P B 2
C31B C 0.5483(8) 0.8992(8) 0.3614(5) 0.0417(11) Uani 0.358(2) 1 d D U P B 2
C32B C 0.5254(12) 0.9880(8) 0.3549(6) 0.039(2) Uani 0.358(2) 1 d D U P B 2
H32D H 0.548027 1.014110 0.395328 0.058 Uiso 0.358(2) 1 calc R U P B 2
H32E H 0.555130 1.011393 0.323718 0.058 Uiso 0.358(2) 1 calc R U P B 2
H32F H 0.458542 0.994929 0.341516 0.058 Uiso 0.358(2) 1 calc R U P B 2
C33B C 0.6536(6) 0.8936(6) 0.3882(4) 0.0363(15) Uani 0.358(2) 1 d D U P B 2
H33D H 0.669877 0.921759 0.428185 0.054 Uiso 0.358(2) 1 calc R U P B 2
H33E H 0.671536 0.837995 0.394632 0.054 Uiso 0.358(2) 1 calc R U P B 2
H33F H 0.685924 0.917554 0.358629 0.054 Uiso 0.358(2) 1 calc R U P B 2
C34B C 0.5014(10) 0.8601(14) 0.4100(7) 0.050(3) Uani 0.358(2) 1 d D U P B 2
H34D H 0.522702 0.885926 0.450675 0.075 Uiso 0.358(2) 1 calc R U P B 2
H34E H 0.434385 0.865785 0.396196 0.075 Uiso 0.358(2) 1 calc R U P B 2
H34F H 0.517405 0.803863 0.413804 0.075 Uiso 0.358(2) 1 calc R U P B 2


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
K1A O3A 2.849(3) . ?
K1A O4A 2.795(4) . ?
K1A O5A 2.791(5) . ?
K1A O6A 2.825(3) . ?
K1A O7A 2.824(4) . ?
K1A O8A 2.844(3) . ?
K1A N3A 3.006(4) . ?
K1A N4A 3.066(4) . ?
O3A C36A 1.428(4) . ?
O3A C41A 1.437(5) . ?
O4A C42A 1.424(5) . ?
O4A C47A 1.424(6) . ?
O5A C38A 1.405(7) . ?
O5A C43A 1.424(6) . ?
O6A C44A 1.396(6) . ?
O6A C49A 1.418(6) . ?
O7A C40A 1.410(8) . ?
O7A C45A 1.155(6) . ?
O8A C46A 1.354(9) . ?
O8A C51A 1.399(7) . ?
N3A C35A 1.465(7) . ?
N3A C37A 1.473(6) . ?
N3A C39A 1.460(6) . ?
N4A C48A 1.469(8) . ?
N4A C50A 1.471(6) . ?
N4A C52A 1.493(7) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.512(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.504(6) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.530(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.496(6) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.510(8) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.479(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.525(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.503(8) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.517(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
K1B O3B 2.860(3) . ?
K1B O4B 3.095(7) . ?
K1B O5B 2.848(5) . ?
K1B O6B 2.866(5) . ?
K1B O7B 2.784(7) . ?
K1B O8B 2.848(4) . ?
K1B N3B 2.924(5) . ?
K1B N4B 3.021(5) . ?
O3B C36B 1.416(5) . ?
O3B C41B 1.412(7) . ?
O4B C42B 1.171(7) . ?
O4B C47B 1.323(9) . ?
O5B C38B 1.402(8) . ?
O5B C43B 1.390(7) . ?
O6B C44B 1.321(10) . ?
O6B C49B 1.381(8) . ?
O7B C40B 1.379(8) . ?
O7B C45B 1.407(6) . ?
O8B C46B 1.391(6) . ?
O8B C51B 1.418(6) . ?
N3B C35B 1.482(9) . ?
N3B C37B 1.477(7) . ?
N3B C39B 1.472(6) . ?
N4B C48B 1.452(9) . ?
N4B C50B 1.529(9) . ?
N4B C52B 1.469(7) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.519(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.515(8) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.508(7) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.559(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.537(12) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.512(7) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.557(10) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.497(10) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.494(8) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
P1A O1A 1.801(3) . ?
P1A O2A 1.734(4) . ?
P1A N1A 1.792(4) . ?
P1A N2A 1.915(3) . ?
O1A C1A 1.351(5) . ?
O2A C22A 1.381(4) . ?
N1A C6A 1.407(5) . ?
N1A C15A 1.409(4) . ?
N2A C16A 1.382(4) . ?
N2A C21A 1.392(4) . ?
C1A C2A 1.435(6) . ?
C1A C6A 1.424(6) . ?
C2A C3A 1.415(4) . ?
C2A C11A 1.529(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.389(5) . ?
C4A C5A 1.402(5) . ?
C4A C7A 1.545(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.401(6) . ?
C7A C8A 1.522(6) . ?
C7A C9A 1.530(6) . ?
C7A C10A 1.527(6) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.545(5) . ?
C11A C13A 1.548(5) . ?
C11A C14A 1.544(5) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.411(5) . ?
C15A C20A 1.399(4) . ?
C16A C17A 1.391(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.397(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.372(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.394(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.394(5) . ?
C21A C26A 1.393(4) . ?
C22A C23A 1.391(4) . ?
C23A C24A 1.404(5) . ?
C23A C31A 1.524(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.389(4) . ?
C25A C26A 1.390(5) . ?
C25A C27A 1.535(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.536(5) . ?
C27A C29A 1.534(5) . ?
C27A C30A 1.537(6) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.511(7) . ?
C31A C33A 1.548(6) . ?
C31A C34A 1.548(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
P1B O1B 1.805(7) . ?
P1B O2B 1.722(7) . ?
P1B N1B 1.772(7) . ?
P1B N2B 1.928(7) . ?
O1B C1B 1.363(10) . ?
O2B C22B 1.377(8) . ?
N1B C6B 1.391(8) . ?
N1B C15B 1.391(8) . ?
N2B C16B 1.396(7) . ?
N2B C21B 1.387(7) . ?
C1B C2B 1.376(10) . ?
C1B C6B 1.357(11) . ?
C2B C3B 1.395(7) . ?
C2B C11B 1.518(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.390(8) . ?
C4B C5B 1.399(9) . ?
C4B C7B 1.551(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.447(11) . ?
C7B C8B 1.532(10) . ?
C7B C9B 1.517(9) . ?
C7B C10B 1.539(11) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.530(8) . ?
C11B C13B 1.526(9) . ?
C11B C14B 1.543(8) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.408(8) . ?
C15B C20B 1.389(7) . ?
C16B C17B 1.391(8) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.407(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.367(10) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.395(9) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.413(8) . ?
C21B C26B 1.388(7) . ?
C22B C23B 1.383(7) . ?
C23B C24B 1.426(9) . ?
C23B C31B 1.532(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.399(8) . ?
C25B C26B 1.382(8) . ?
C25B C27B 1.548(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.551(8) . ?
C27B C29B 1.530(9) . ?
C27B C30B 1.524(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.541(11) . ?
C31B C33B 1.548(10) . ?
C31B C34B 1.551(11) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

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
O3A K1A N3A 60.91(8) . . ?
O3A K1A N4A 117.85(12) . . ?
O4A K1A O3A 60.14(9) . . ?
O4A K1A O6A 94.61(12) . . ?
O4A K1A O7A 137.70(11) . . ?
O4A K1A O8A 97.30(13) . . ?
O4A K1A N3A 120.39(10) . . ?
O4A K1A N4A 58.35(12) . . ?
O5A K1A O3A 97.06(13) . . ?
O5A K1A O4A 119.98(17) . . ?
O5A K1A O6A 60.73(13) . . ?
O5A K1A O7A 97.41(16) . . ?
O5A K1A O8A 136.38(17) . . ?
O5A K1A N3A 60.23(13) . . ?
O5A K1A N4A 120.13(14) . . ?
O6A K1A O3A 133.85(11) . . ?
O6A K1A O8A 97.04(12) . . ?
O6A K1A N3A 120.52(11) . . ?
O6A K1A N4A 60.00(11) . . ?
O7A K1A O3A 98.84(10) . . ?
O7A K1A O6A 122.40(12) . . ?
O7A K1A O8A 61.42(13) . . ?
O7A K1A N3A 60.22(11) . . ?
O7A K1A N4A 120.65(13) . . ?
O8A K1A O3A 122.34(11) . . ?
O8A K1A N3A 121.02(14) . . ?
O8A K1A N4A 59.70(14) . . ?
N3A K1A N4A 178.74(13) . . ?
C36A O3A K1A 114.9(2) . . ?
C36A O3A C41A 108.9(3) . . ?
C41A O3A K1A 110.9(2) . . ?
C42A O4A K1A 118.3(3) . . ?
C42A O4A C47A 108.3(4) . . ?
C47A O4A K1A 124.1(4) . . ?
C38A O5A K1A 118.8(3) . . ?
C38A O5A C43A 112.1(5) . . ?
C43A O5A K1A 116.3(4) . . ?
C44A O6A K1A 113.3(3) . . ?
C44A O6A C49A 111.5(4) . . ?
C49A O6A K1A 118.7(3) . . ?
C40A O7A K1A 118.3(4) . . ?
C45A O7A K1A 101.2(4) . . ?
C45A O7A C40A 140.5(6) . . ?
C46A O8A K1A 112.5(4) . . ?
C46A O8A C51A 109.8(6) . . ?
C51A O8A K1A 121.4(4) . . ?
C35A N3A K1A 107.6(4) . . ?
C35A N3A C37A 110.4(5) . . ?
C37A N3A K1A 108.9(3) . . ?
C39A N3A K1A 110.3(3) . . ?
C39A N3A C35A 109.8(5) . . ?
C39A N3A C37A 109.8(4) . . ?
C48A N4A K1A 110.4(2) . . ?
C48A N4A C50A 110.8(5) . . ?
C48A N4A C52A 111.7(5) . . ?
C50A N4A K1A 107.2(3) . . ?
C50A N4A C52A 109.7(5) . . ?
C52A N4A K1A 106.9(4) . . ?
N3A C35A H35A 108.8 . . ?
N3A C35A H35B 108.8 . . ?
N3A C35A C36A 113.7(6) . . ?
H35A C35A H35B 107.7 . . ?
C36A C35A H35A 108.8 . . ?
C36A C35A H35B 108.8 . . ?
O3A C36A C35A 107.5(5) . . ?
O3A C36A H36A 110.2 . . ?
O3A C36A H36B 110.2 . . ?
C35A C36A H36A 110.2 . . ?
C35A C36A H36B 110.2 . . ?
H36A C36A H36B 108.5 . . ?
N3A C37A H37A 108.8 . . ?
N3A C37A H37B 108.8 . . ?
N3A C37A C38A 113.9(3) . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
O5A C38A C37A 108.9(4) . . ?
O5A C38A H38A 109.9 . . ?
O5A C38A H38B 109.9 . . ?
C37A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
N3A C39A H39A 108.7 . . ?
N3A C39A H39B 108.7 . . ?
N3A C39A C40A 114.1(5) . . ?
H39A C39A H39B 107.6 . . ?
C40A C39A H39A 108.7 . . ?
C40A C39A H39B 108.7 . . ?
O7A C40A C39A 109.2(6) . . ?
O7A C40A H40A 109.8 . . ?
O7A C40A H40B 109.8 . . ?
C39A C40A H40A 109.8 . . ?
C39A C40A H40B 109.8 . . ?
H40A C40A H40B 108.3 . . ?
O3A C41A H41A 109.7 . . ?
O3A C41A H41B 109.7 . . ?
O3A C41A C42A 109.7(4) . . ?
H41A C41A H41B 108.2 . . ?
C42A C41A H41A 109.7 . . ?
C42A C41A H41B 109.7 . . ?
O4A C42A C41A 109.0(4) . . ?
O4A C42A H42A 109.9 . . ?
O4A C42A H42B 109.9 . . ?
C41A C42A H42A 109.9 . . ?
C41A C42A H42B 109.9 . . ?
H42A C42A H42B 108.3 . . ?
O5A C43A H43A 109.7 . . ?
O5A C43A H43B 109.7 . . ?
O5A C43A C44A 109.7(4) . . ?
H43A C43A H43B 108.2 . . ?
C44A C43A H43A 109.7 . . ?
C44A C43A H43B 109.7 . . ?
O6A C44A C43A 110.9(4) . . ?
O6A C44A H44A 109.5 . . ?
O6A C44A H44B 109.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 108.0 . . ?
O7A C45A H45A 103.6 . . ?
O7A C45A H45B 103.6 . . ?
O7A C45A C46A 134.5(7) . . ?
H45A C45A H45B 105.3 . . ?
C46A C45A H45A 103.6 . . ?
C46A C45A H45B 103.6 . . ?
O8A C46A C45A 111.7(6) . . ?
O8A C46A H46A 109.3 . . ?
O8A C46A H46B 109.3 . . ?
C45A C46A H46A 109.3 . . ?
C45A C46A H46B 109.3 . . ?
H46A C46A H46B 107.9 . . ?
O4A C47A H47A 110.3 . . ?
O4A C47A H47B 110.3 . . ?
O4A C47A C48A 106.9(4) . . ?
H47A C47A H47B 108.6 . . ?
C48A C47A H47A 110.3 . . ?
C48A C47A H47B 110.3 . . ?
N4A C48A C47A 114.6(5) . . ?
N4A C48A H48A 108.6 . . ?
N4A C48A H48B 108.6 . . ?
C47A C48A H48A 108.6 . . ?
C47A C48A H48B 108.6 . . ?
H48A C48A H48B 107.6 . . ?
O6A C49A H49A 109.8 . . ?
O6A C49A H49B 109.8 . . ?
O6A C49A C50A 109.5(5) . . ?
H49A C49A H49B 108.2 . . ?
C50A C49A H49A 109.8 . . ?
C50A C49A H49B 109.8 . . ?
N4A C50A C49A 113.6(4) . . ?
N4A C50A H50A 108.9 . . ?
N4A C50A H50B 108.9 . . ?
C49A C50A H50A 108.9 . . ?
C49A C50A H50B 108.9 . . ?
H50A C50A H50B 107.7 . . ?
O8A C51A H51A 110.3 . . ?
O8A C51A H51B 110.3 . . ?
O8A C51A C52A 106.9(5) . . ?
H51A C51A H51B 108.6 . . ?
C52A C51A H51A 110.3 . . ?
C52A C51A H51B 110.3 . . ?
N4A C52A C51A 116.8(6) . . ?
N4A C52A H52A 108.1 . . ?
N4A C52A H52B 108.1 . . ?
C51A C52A H52A 108.1 . . ?
C51A C52A H52B 108.1 . . ?
H52A C52A H52B 107.3 . . ?
O3B K1B O4B 57.00(13) . . ?
O3B K1B O6B 117.91(14) . . ?
O3B K1B N3B 61.49(12) . . ?
O3B K1B N4B 118.75(14) . . ?
O5B K1B O3B 99.03(14) . . ?
O5B K1B O4B 127.27(18) . . ?
O5B K1B O6B 59.25(15) . . ?
O5B K1B N3B 60.00(13) . . ?
O5B K1B N4B 118.36(16) . . ?
O6B K1B O4B 89.39(17) . . ?
O6B K1B N3B 117.94(16) . . ?
O6B K1B N4B 60.31(17) . . ?
O7B K1B O3B 105.48(14) . . ?
O7B K1B O4B 137.2(2) . . ?
O7B K1B O5B 91.7(2) . . ?
O7B K1B O6B 129.94(19) . . ?
O7B K1B O8B 59.86(15) . . ?
O7B K1B N3B 62.44(17) . . ?
O7B K1B N4B 118.76(19) . . ?
O8B K1B O3B 146.97(13) . . ?
O8B K1B O4B 111.56(16) . . ?
O8B K1B O5B 110.20(12) . . ?
O8B K1B O6B 90.86(13) . . ?
O8B K1B N3B 120.98(13) . . ?
O8B K1B N4B 59.91(13) . . ?
N3B K1B O4B 118.44(14) . . ?
N3B K1B N4B 178.23(16) . . ?
N4B K1B O4B 61.76(15) . . ?
C36B O3B K1B 115.0(3) . . ?
C41B O3B K1B 110.4(4) . . ?
C41B O3B C36B 110.6(5) . . ?
C42B O4B K1B 111.7(5) . . ?
C42B O4B C47B 126.3(8) . . ?
C47B O4B K1B 107.3(5) . . ?
C38B O5B K1B 117.5(4) . . ?
C43B O5B K1B 116.1(5) . . ?
C43B O5B C38B 113.1(6) . . ?
C44B O6B K1B 116.1(6) . . ?
C44B O6B C49B 103.9(7) . . ?
C49B O6B K1B 122.3(5) . . ?
C40B O7B K1B 118.4(4) . . ?
C40B O7B C45B 114.3(6) . . ?
C45B O7B K1B 115.1(4) . . ?
C46B O8B K1B 116.5(3) . . ?
C46B O8B C51B 110.6(4) . . ?
C51B O8B K1B 116.6(3) . . ?
C35B N3B K1B 111.3(5) . . ?
C37B N3B K1B 112.7(4) . . ?
C37B N3B C35B 107.3(5) . . ?
C39B N3B K1B 104.5(3) . . ?
C39B N3B C35B 110.5(6) . . ?
C39B N3B C37B 110.6(5) . . ?
C48B N4B K1B 106.8(3) . . ?
C48B N4B C50B 116.8(6) . . ?
C48B N4B C52B 109.8(6) . . ?
C50B N4B K1B 105.7(4) . . ?
C52B N4B K1B 110.3(3) . . ?
C52B N4B C50B 107.3(5) . . ?
N3B C35B H35C 109.1 . . ?
N3B C35B H35D 109.1 . . ?
N3B C35B C36B 112.4(7) . . ?
H35C C35B H35D 107.9 . . ?
C36B C35B H35C 109.1 . . ?
C36B C35B H35D 109.1 . . ?
O3B C36B C35B 111.5(6) . . ?
O3B C36B H36C 109.3 . . ?
O3B C36B H36D 109.3 . . ?
C35B C36B H36C 109.3 . . ?
C35B C36B H36D 109.3 . . ?
H36C C36B H36D 108.0 . . ?
N3B C37B H37C 109.2 . . ?
N3B C37B H37D 109.2 . . ?
N3B C37B C38B 111.9(5) . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
O5B C38B C37B 109.5(6) . . ?
O5B C38B H38C 109.8 . . ?
O5B C38B H38D 109.8 . . ?
C37B C38B H38C 109.8 . . ?
C37B C38B H38D 109.8 . . ?
H38C C38B H38D 108.2 . . ?
N3B C39B H39C 108.6 . . ?
N3B C39B H39D 108.6 . . ?
N3B C39B C40B 114.5(5) . . ?
H39C C39B H39D 107.6 . . ?
C40B C39B H39C 108.6 . . ?
C40B C39B H39D 108.6 . . ?
O7B C40B C39B 111.3(5) . . ?
O7B C40B H40C 109.4 . . ?
O7B C40B H40D 109.4 . . ?
C39B C40B H40C 109.4 . . ?
C39B C40B H40D 109.4 . . ?
H40C C40B H40D 108.0 . . ?
O3B C41B H41C 109.8 . . ?
O3B C41B H41D 109.8 . . ?
O3B C41B C42B 109.4(6) . . ?
H41C C41B H41D 108.2 . . ?
C42B C41B H41C 109.8 . . ?
C42B C41B H41D 109.8 . . ?
O4B C42B C41B 125.6(6) . . ?
O4B C42B H42C 105.9 . . ?
O4B C42B H42D 105.9 . . ?
C41B C42B H42C 105.9 . . ?
C41B C42B H42D 105.9 . . ?
H42C C42B H42D 106.2 . . ?
O5B C43B H43C 108.9 . . ?
O5B C43B H43D 108.9 . . ?
O5B C43B C44B 113.5(9) . . ?
H43C C43B H43D 107.7 . . ?
C44B C43B H43C 108.9 . . ?
C44B C43B H43D 108.9 . . ?
O6B C44B C43B 110.5(8) . . ?
O6B C44B H44C 109.5 . . ?
O6B C44B H44D 109.5 . . ?
C43B C44B H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
H44C C44B H44D 108.1 . . ?
O7B C45B H45C 109.5 . . ?
O7B C45B H45D 109.5 . . ?
O7B C45B C46B 110.7(5) . . ?
H45C C45B H45D 108.1 . . ?
C46B C45B H45C 109.5 . . ?
C46B C45B H45D 109.5 . . ?
O8B C46B C45B 109.6(5) . . ?
O8B C46B H46C 109.7 . . ?
O8B C46B H46D 109.7 . . ?
C45B C46B H46C 109.7 . . ?
C45B C46B H46D 109.7 . . ?
H46C C46B H46D 108.2 . . ?
O4B C47B H47C 104.6 . . ?
O4B C47B H47D 104.6 . . ?
O4B C47B C48B 130.6(8) . . ?
H47C C47B H47D 105.7 . . ?
C48B C47B H47C 104.6 . . ?
C48B C47B H47D 104.6 . . ?
N4B C48B C47B 116.1(8) . . ?
N4B C48B H48C 108.3 . . ?
N4B C48B H48D 108.3 . . ?
C47B C48B H48C 108.3 . . ?
C47B C48B H48D 108.3 . . ?
H48C C48B H48D 107.4 . . ?
O6B C49B H49C 110.4 . . ?
O6B C49B H49D 110.4 . . ?
O6B C49B C50B 106.5(6) . . ?
H49C C49B H49D 108.6 . . ?
C50B C49B H49C 110.4 . . ?
C50B C49B H49D 110.4 . . ?
N4B C50B H50C 107.5 . . ?
N4B C50B H50D 107.5 . . ?
C49B C50B N4B 119.1(7) . . ?
C49B C50B H50C 107.5 . . ?
C49B C50B H50D 107.5 . . ?
H50C C50B H50D 107.0 . . ?
O8B C51B H51C 109.7 . . ?
O8B C51B H51D 109.7 . . ?
O8B C51B C52B 110.0(6) . . ?
H51C C51B H51D 108.2 . . ?
C52B C51B H51C 109.7 . . ?
C52B C51B H51D 109.7 . . ?
N4B C52B C51B 114.4(5) . . ?
N4B C52B H52C 108.7 . . ?
N4B C52B H52D 108.7 . . ?
C51B C52B H52C 108.7 . . ?
C51B C52B H52D 108.7 . . ?
H52C C52B H52D 107.6 . . ?
O1A P1A N2A 159.0(3) . . ?
O2A P1A O1A 84.7(3) . . ?
O2A P1A N1A 114.2(3) . . ?
O2A P1A N2A 84.6(2) . . ?
N1A P1A O1A 84.8(2) . . ?
N1A P1A N2A 83.20(16) . . ?
C1A O1A P1A 116.5(4) . . ?
C22A O2A P1A 115.4(3) . . ?
C6A N1A P1A 114.1(3) . . ?
C6A N1A C15A 128.8(3) . . ?
C15A N1A P1A 115.7(2) . . ?
C16A N2A P1A 113.7(2) . . ?
C16A N2A C21A 124.5(3) . . ?
C21A N2A P1A 110.8(2) . . ?
O1A C1A C2A 121.8(5) . . ?
O1A C1A C6A 110.6(4) . . ?
C6A C1A C2A 127.5(5) . . ?
C1A C2A C11A 125.4(3) . . ?
C3A C2A C1A 113.0(4) . . ?
C3A C2A C11A 121.5(3) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A C2A 123.0(4) . . ?
C4A C3A H3A 118.5 . . ?
C3A C4A C5A 119.7(3) . . ?
C3A C4A C7A 120.0(3) . . ?
C5A C4A C7A 120.3(4) . . ?
C4A C5A H5A 118.4 . . ?
C6A C5A C4A 123.2(4) . . ?
C6A C5A H5A 118.4 . . ?
N1A C6A C1A 111.8(4) . . ?
C5A C6A N1A 135.0(5) . . ?
C5A C6A C1A 113.3(4) . . ?
C8A C7A C4A 110.1(4) . . ?
C8A C7A C9A 108.0(5) . . ?
C8A C7A C10A 107.9(4) . . ?
C9A C7A C4A 109.4(3) . . ?
C10A C7A C4A 112.4(3) . . ?
C10A C7A C9A 109.0(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2A C11A C12A 109.1(4) . . ?
C2A C11A C13A 113.0(3) . . ?
C2A C11A C14A 109.1(3) . . ?
C12A C11A C13A 107.9(4) . . ?
C14A C11A C12A 110.2(4) . . ?
C14A C11A C13A 107.6(4) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1A C15A C16A 112.6(3) . . ?
C20A C15A N1A 128.1(3) . . ?
C20A C15A C16A 119.3(3) . . ?
N2A C16A C15A 111.6(3) . . ?
N2A C16A C17A 128.4(3) . . ?
C17A C16A C15A 120.0(3) . . ?
C16A C17A H17A 120.2 . . ?
C16A C17A C18A 119.7(4) . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.5(4) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(3) . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A H20A 120.1 . . ?
C19A C20A C15A 119.8(4) . . ?
C19A C20A H20A 120.1 . . ?
N2A C21A C22A 111.1(3) . . ?
N2A C21A C26A 129.0(3) . . ?
C26A C21A C22A 119.9(3) . . ?
O2A C22A C21A 114.0(4) . . ?
O2A C22A C23A 124.0(4) . . ?
C23A C22A C21A 121.9(3) . . ?
C22A C23A C24A 116.3(3) . . ?
C22A C23A C31A 121.1(4) . . ?
C24A C23A C31A 122.6(4) . . ?
C23A C24A H24A 118.3 . . ?
C25A C24A C23A 123.3(3) . . ?
C25A C24A H24A 118.3 . . ?
C24A C25A C26A 118.5(3) . . ?
C24A C25A C27A 120.2(3) . . ?
C26A C25A C27A 121.3(3) . . ?
C21A C26A H26A 119.9 . . ?
C25A C26A C21A 120.1(3) . . ?
C25A C26A H26A 119.9 . . ?
C25A C27A C28A 109.1(3) . . ?
C25A C27A C30A 109.6(3) . . ?
C28A C27A C30A 108.9(3) . . ?
C29A C27A C25A 111.8(3) . . ?
C29A C27A C28A 107.6(4) . . ?
C29A C27A C30A 109.7(4) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C23A C31A C33A 110.7(4) . . ?
C23A C31A C34A 109.2(6) . . ?
C32A C31A C23A 112.5(5) . . ?
C32A C31A C33A 109.9(6) . . ?
C32A C31A C34A 107.6(6) . . ?
C34A C31A C33A 106.7(6) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O1B P1B N2B 157.9(5) . . ?
O2B P1B O1B 86.1(5) . . ?
O2B P1B N1B 115.9(6) . . ?
O2B P1B N2B 84.5(4) . . ?
N1B P1B O1B 84.6(4) . . ?
N1B P1B N2B 81.6(3) . . ?
C1B O1B P1B 110.8(7) . . ?
C22B O2B P1B 115.2(7) . . ?
C6B N1B P1B 117.3(6) . . ?
C6B N1B C15B 122.8(7) . . ?
C15B N1B P1B 118.3(5) . . ?
C16B N2B P1B 114.1(4) . . ?
C21B N2B P1B 111.1(5) . . ?
C21B N2B C16B 125.9(6) . . ?
O1B C1B C2B 131.1(10) . . ?
C6B C1B O1B 118.5(8) . . ?
C6B C1B C2B 110.0(9) . . ?
C1B C2B C3B 121.1(8) . . ?
C1B C2B C11B 111.1(7) . . ?
C3B C2B C11B 127.1(7) . . ?
C2B C3B H3B 117.7 . . ?
C4B C3B C2B 124.7(7) . . ?
C4B C3B H3B 117.7 . . ?
C3B C4B C5B 118.2(7) . . ?
C3B C4B C7B 120.0(6) . . ?
C5B C4B C7B 121.7(7) . . ?
C4B C5B H5B 124.9 . . ?
C4B C5B C6B 110.3(8) . . ?
C6B C5B H5B 124.9 . . ?
N1B C6B C5B 119.0(8) . . ?
C1B C6B N1B 106.5(7) . . ?
C1B C6B C5B 134.0(9) . . ?
C8B C7B C4B 109.2(7) . . ?
C8B C7B C10B 107.2(7) . . ?
C9B C7B C4B 108.5(6) . . ?
C9B C7B C8B 110.8(8) . . ?
C9B C7B C10B 109.5(7) . . ?
C10B C7B C4B 111.6(6) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C2B C11B C12B 110.9(9) . . ?
C2B C11B C13B 111.2(6) . . ?
C2B C11B C14B 109.9(7) . . ?
C12B C11B C14B 107.7(8) . . ?
C13B C11B C12B 107.9(9) . . ?
C13B C11B C14B 109.2(7) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1B C15B C16B 112.1(5) . . ?
C20B C15B N1B 128.0(6) . . ?
C20B C15B C16B 119.9(6) . . ?
N2B C16B C15B 110.5(5) . . ?
C17B C16B N2B 129.2(6) . . ?
C17B C16B C15B 120.2(5) . . ?
C16B C17B H17B 120.4 . . ?
C16B C17B C18B 119.2(6) . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B C17B 119.9(6) . . ?
C19B C18B H18B 120.1 . . ?
C18B C19B H19B 119.2 . . ?
C18B C19B C20B 121.7(6) . . ?
C20B C19B H19B 119.2 . . ?
C15B C20B C19B 118.9(6) . . ?
C15B C20B H20B 120.5 . . ?
C19B C20B H20B 120.5 . . ?
N2B C21B C22B 110.0(6) . . ?
N2B C21B C26B 130.3(6) . . ?
C26B C21B C22B 119.7(6) . . ?
O2B C22B C21B 114.5(7) . . ?
O2B C22B C23B 123.1(7) . . ?
C23B C22B C21B 122.4(7) . . ?
C22B C23B C24B 115.3(7) . . ?
C22B C23B C31B 122.5(7) . . ?
C24B C23B C31B 122.2(7) . . ?
C23B C24B H24B 118.2 . . ?
C25B C24B C23B 123.7(6) . . ?
C25B C24B H24B 118.2 . . ?
C24B C25B C27B 118.6(6) . . ?
C26B C25B C24B 118.1(5) . . ?
C26B C25B C27B 123.3(6) . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B C21B 120.8(6) . . ?
C25B C26B H26B 119.6 . . ?
C25B C27B C28B 109.8(5) . . ?
C29B C27B C25B 111.5(6) . . ?
C29B C27B C28B 107.6(6) . . ?
C30B C27B C25B 109.7(5) . . ?
C30B C27B C28B 109.2(6) . . ?
C30B C27B C29B 108.9(5) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C23B C31B C32B 110.2(9) . . ?
C23B C31B C33B 114.8(8) . . ?
C23B C31B C34B 108.0(10) . . ?
C32B C31B C33B 106.2(9) . . ?
C32B C31B C34B 110.8(11) . . ?
C33B C31B C34B 106.9(8) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

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
K1A O3A C36A C35A -53.6(5) . . . . ?
K1A O3A C41A C42A 56.0(4) . . . . ?
K1A O4A C42A C41A 38.8(5) . . . . ?
K1A O4A C47A C48A -47.3(6) . . . . ?
K1A O5A C38A C37A -50.7(5) . . . . ?
K1A O5A C43A C44A 42.1(6) . . . . ?
K1A O6A C44A C43A 50.0(5) . . . . ?
K1A O6A C49A C50A -48.5(6) . . . . ?
K1A O7A C40A C39A -49.9(6) . . . . ?
K1A O7A C45A C46A -54.0(7) . . . . ?
K1A O8A C46A C45A 8.5(8) . . . . ?
K1A O8A C51A C52A -47.6(7) . . . . ?
K1A N3A C35A C36A -46.8(8) . . . . ?
K1A N3A C37A C38A -42.4(5) . . . . ?
K1A N3A C39A C40A -40.9(5) . . . . ?
K1A N4A C48A C47A -41.7(5) . . . . ?
K1A N4A C50A C49A -47.0(7) . . . . ?
K1A N4A C52A C51A -44.5(6) . . . . ?
O3A C41A C42A O4A -63.7(5) . . . . ?
O4A C47A C48A N4A 58.0(6) . . . . ?
O5A C43A C44A O6A -62.2(6) . . . . ?
O6A C49A C50A N4A 66.1(8) . . . . ?
O7A C45A C46A O8A 36.7(10) . . . . ?
O8A C51A C52A N4A 62.8(7) . . . . ?
N3A C35A C36A O3A 70.2(8) . . . . ?
N3A C37A C38A O5A 63.2(6) . . . . ?
N3A C39A C40A O7A 61.7(7) . . . . ?
C35A N3A C37A C38A -160.4(5) . . . . ?
C35A N3A C39A C40A 77.5(7) . . . . ?
C36A O3A C41A C42A -176.6(3) . . . . ?
C37A N3A C35A C36A 72.0(8) . . . . ?
C37A N3A C39A C40A -160.9(5) . . . . ?
C38A O5A C43A C44A -176.5(5) . . . . ?
C39A N3A C35A C36A -166.8(6) . . . . ?
C39A N3A C37A C38A 78.5(5) . . . . ?
C40A O7A C45A C46A 126.9(9) . . . . ?
C41A O3A C36A C35A -178.7(4) . . . . ?
C42A O4A C47A C48A 166.9(5) . . . . ?
C43A O5A C38A C37A 168.9(4) . . . . ?
C44A O6A C49A C50A 177.0(4) . . . . ?
C45A O7A C40A C39A 129.1(7) . . . . ?
C46A O8A C51A C52A 178.2(6) . . . . ?
C47A O4A C42A C41A -173.2(5) . . . . ?
C48A N4A C50A C49A 73.5(7) . . . . ?
C48A N4A C52A C51A -165.4(5) . . . . ?
C49A O6A C44A C43A -172.9(4) . . . . ?
C50A N4A C48A C47A -160.2(4) . . . . ?
C50A N4A C52A C51A 71.4(7) . . . . ?
C51A O8A C46A C45A 147.0(6) . . . . ?
C52A N4A C48A C47A 77.1(5) . . . . ?
C52A N4A C50A C49A -162.7(6) . . . . ?
K1B O3B C36B C35B 47.6(6) . . . . ?
K1B O3B C41B C42B -57.1(7) . . . . ?
K1B O4B C42B C41B -2.4(11) . . . . ?
K1B O4B C47B C48B -2.7(18) . . . . ?
K1B O5B C38B C37B 48.8(6) . . . . ?
K1B O5B C43B C44B -36.0(9) . . . . ?
K1B O6B C44B C43B -48.5(10) . . . . ?
K1B O6B C49B C50B 42.8(8) . . . . ?
K1B O7B C40B C39B 34.5(8) . . . . ?
K1B O7B C45B C46B -50.6(8) . . . . ?
K1B O8B C46B C45B -40.6(5) . . . . ?
K1B O8B C51B C52B 52.5(5) . . . . ?
K1B N3B C35B C36B 43.8(9) . . . . ?
K1B N3B C37B C38B 43.1(6) . . . . ?
K1B N3B C39B C40B 53.6(6) . . . . ?
K1B N4B C48B C47B 46.0(9) . . . . ?
K1B N4B C50B C49B 46.1(7) . . . . ?
K1B N4B C52B C51B 39.3(8) . . . . ?
O3B C41B C42B O4B 41.2(12) . . . . ?
O4B C47B C48B N4B -33(2) . . . . ?
O5B C43B C44B O6B 57.4(12) . . . . ?
O6B C49B C50B N4B -61.2(9) . . . . ?
O7B C45B C46B O8B 60.8(7) . . . . ?
O8B C51B C52B N4B -62.6(8) . . . . ?
N3B C35B C36B O3B -63.1(9) . . . . ?
N3B C37B C38B O5B -61.7(7) . . . . ?
N3B C39B C40B O7B -63.2(8) . . . . ?
C35B N3B C37B C38B -79.7(8) . . . . ?
C35B N3B C39B C40B 173.4(6) . . . . ?
C36B O3B C41B C42B 174.4(5) . . . . ?
C37B N3B C35B C36B 167.5(7) . . . . ?
C37B N3B C39B C40B -67.9(7) . . . . ?
C38B O5B C43B C44B -176.1(7) . . . . ?
C39B N3B C35B C36B -71.9(9) . . . . ?
C39B N3B C37B C38B 159.7(5) . . . . ?
C40B O7B C45B C46B 167.4(6) . . . . ?
C41B O3B C36B C35B 173.5(6) . . . . ?
C42B O4B C47B C48B -138.0(13) . . . . ?
C43B O5B C38B C37B -171.7(6) . . . . ?
C44B O6B C49B C50B 176.7(8) . . . . ?
C45B O7B C40B C39B 175.2(7) . . . . ?
C46B O8B C51B C52B -171.3(5) . . . . ?
C47B O4B C42B C41B 131.4(11) . . . . ?
C48B N4B C50B C49B 164.7(6) . . . . ?
C48B N4B C52B C51B -78.2(8) . . . . ?
C49B O6B C44B C43B 174.3(8) . . . . ?
C50B N4B C48B C47B -72.0(9) . . . . ?
C50B N4B C52B C51B 154.0(7) . . . . ?
C51B O8B C46B C45B -176.9(5) . . . . ?
C52B N4B C48B C47B 165.7(8) . . . . ?
C52B N4B C50B C49B -71.7(8) . . . . ?
P1A O1A C1A C2A 169.5(6) . . . . ?
P1A O1A C1A C6A -13.4(10) . . . . ?
P1A O2A C22A C21A -16.8(7) . . . . ?
P1A O2A C22A C23A 165.5(5) . . . . ?
P1A N1A C6A C1A 7.1(6) . . . . ?
P1A N1A C6A C5A -172.6(7) . . . . ?
P1A N1A C15A C16A 16.3(4) . . . . ?
P1A N1A C15A C20A -161.5(4) . . . . ?
P1A N2A C16A C15A -8.4(4) . . . . ?
P1A N2A C16A C17A 169.5(3) . . . . ?
P1A N2A C21A C22A 11.5(4) . . . . ?
P1A N2A C21A C26A -169.0(4) . . . . ?
O1A P1A O2A C22A -179.5(6) . . . . ?
O1A P1A N1A C6A -11.6(4) . . . . ?
O1A P1A N1A C15A -179.3(4) . . . . ?
O1A C1A C2A C3A 179.5(7) . . . . ?
O1A C1A C2A C11A -4.7(12) . . . . ?
O1A C1A C6A N1A 3.8(9) . . . . ?
O1A C1A C6A C5A -176.4(7) . . . . ?
O2A P1A O1A C1A -100.5(7) . . . . ?
O2A P1A N1A C6A 70.3(4) . . . . ?
O2A P1A N1A C15A -97.5(3) . . . . ?
O2A C22A C23A C24A 177.4(6) . . . . ?
O2A C22A C23A C31A -0.1(8) . . . . ?
N1A P1A O1A C1A 14.4(7) . . . . ?
N1A P1A O2A C22A 98.6(5) . . . . ?
N1A C15A C16A N2A -4.3(4) . . . . ?
N1A C15A C16A C17A 177.6(3) . . . . ?
N1A C15A C20A C19A -179.4(4) . . . . ?
N2A P1A O1A C1A -40.9(12) . . . . ?
N2A P1A O2A C22A 18.5(5) . . . . ?
N2A P1A N1A C6A 151.2(3) . . . . ?
N2A P1A N1A C15A -16.6(3) . . . . ?
N2A C16A C17A C18A -175.0(4) . . . . ?
N2A C21A C22A O2A 2.2(6) . . . . ?
N2A C21A C22A C23A 179.9(4) . . . . ?
N2A C21A C26A C25A -179.6(4) . . . . ?
C1A C2A C3A C4A -2.5(7) . . . . ?
C1A C2A C11A C12A 63.5(8) . . . . ?
C1A C2A C11A C13A -176.5(6) . . . . ?
C1A C2A C11A C14A -56.9(7) . . . . ?
C2A C1A C6A N1A -179.3(7) . . . . ?
C2A C1A C6A C5A 0.5(12) . . . . ?
C2A C3A C4A C5A -1.3(7) . . . . ?
C2A C3A C4A C7A -179.9(4) . . . . ?
C3A C2A C11A C12A -121.0(5) . . . . ?
C3A C2A C11A C13A -1.0(6) . . . . ?
C3A C2A C11A C14A 118.6(4) . . . . ?
C3A C4A C5A C6A 5.4(10) . . . . ?
C3A C4A C7A C8A 62.4(5) . . . . ?
C3A C4A C7A C9A -56.1(6) . . . . ?
C3A C4A C7A C10A -177.3(4) . . . . ?
C4A C5A C6A N1A 174.9(5) . . . . ?
C4A C5A C6A C1A -4.8(11) . . . . ?
C5A C4A C7A C8A -116.1(6) . . . . ?
C5A C4A C7A C9A 125.3(6) . . . . ?
C5A C4A C7A C10A 4.2(6) . . . . ?
C6A N1A C15A C16A -149.3(4) . . . . ?
C6A N1A C15A C20A 32.9(7) . . . . ?
C6A C1A C2A C3A 2.9(11) . . . . ?
C6A C1A C2A C11A 178.7(7) . . . . ?
C7A C4A C5A C6A -176.1(6) . . . . ?
C11A C2A C3A C4A -178.5(4) . . . . ?
C15A N1A C6A C1A 172.9(5) . . . . ?
C15A N1A C6A C5A -6.8(10) . . . . ?
C15A C16A C17A C18A 2.7(6) . . . . ?
C16A N2A C21A C22A -130.2(4) . . . . ?
C16A N2A C21A C26A 49.4(6) . . . . ?
C16A C15A C20A C19A 3.0(6) . . . . ?
C16A C17A C18A C19A 0.5(6) . . . . ?
C17A C18A C19A C20A -2.0(7) . . . . ?
C18A C19A C20A C15A 0.2(7) . . . . ?
C20A C15A C16A N2A 173.7(4) . . . . ?
C20A C15A C16A C17A -4.4(5) . . . . ?
C21A N2A C16A C15A 132.3(4) . . . . ?
C21A N2A C16A C17A -49.8(6) . . . . ?
C21A C22A C23A C24A -0.1(7) . . . . ?
C21A C22A C23A C31A -177.6(5) . . . . ?
C22A C21A C26A C25A -0.1(6) . . . . ?
C22A C23A C24A C25A -0.3(7) . . . . ?
C22A C23A C31A C32A -58.2(7) . . . . ?
C22A C23A C31A C33A 178.4(6) . . . . ?
C22A C23A C31A C34A 61.2(7) . . . . ?
C23A C24A C25A C26A 0.6(6) . . . . ?
C23A C24A C25A C27A -179.9(4) . . . . ?
C24A C23A C31A C32A 124.4(7) . . . . ?
C24A C23A C31A C33A 1.1(8) . . . . ?
C24A C23A C31A C34A -116.1(7) . . . . ?
C24A C25A C26A C21A -0.4(5) . . . . ?
C24A C25A C27A C28A -62.5(5) . . . . ?
C24A C25A C27A C29A 178.6(4) . . . . ?
C24A C25A C27A C30A 56.7(5) . . . . ?
C26A C21A C22A O2A -177.4(5) . . . . ?
C26A C21A C22A C23A 0.3(7) . . . . ?
C26A C25A C27A C28A 117.0(4) . . . . ?
C26A C25A C27A C29A -1.9(5) . . . . ?
C26A C25A C27A C30A -123.8(4) . . . . ?
C27A C25A C26A C21A -179.9(4) . . . . ?
C31A C23A C24A C25A 177.2(5) . . . . ?
P1B O1B C1B C2B 163.7(19) . . . . ?
P1B O1B C1B C6B -10(2) . . . . ?
P1B O2B C22B C21B -19.0(15) . . . . ?
P1B O2B C22B C23B 163.3(10) . . . . ?
P1B N1B C6B C1B 11.6(15) . . . . ?
P1B N1B C6B C5B -161.6(11) . . . . ?
P1B N1B C15B C16B 17.1(8) . . . . ?
P1B N1B C15B C20B -159.9(6) . . . . ?
P1B N2B C16B C15B -8.5(8) . . . . ?
P1B N2B C16B C17B 169.4(6) . . . . ?
P1B N2B C21B C22B 11.7(9) . . . . ?
P1B N2B C21B C26B -167.1(8) . . . . ?
O1B P1B O2B C22B -179.8(11) . . . . ?
O1B P1B N1B C6B -14.1(9) . . . . ?
O1B P1B N1B C15B -179.9(7) . . . . ?
O1B C1B C2B C3B 178.3(18) . . . . ?
O1B C1B C2B C11B 7(3) . . . . ?
O1B C1B C6B N1B -1(2) . . . . ?
O1B C1B C6B C5B 170.9(17) . . . . ?
O2B P1B O1B C1B -104.0(14) . . . . ?
O2B P1B N1B C6B 68.8(9) . . . . ?
O2B P1B N1B C15B -96.9(7) . . . . ?
O2B C22B C23B C24B 177.6(12) . . . . ?
O2B C22B C23B C31B -1.9(16) . . . . ?
N1B P1B O1B C1B 12.5(13) . . . . ?
N1B P1B O2B C22B 98.2(11) . . . . ?
N1B C15B C16B N2B -4.3(8) . . . . ?
N1B C15B C16B C17B 177.6(6) . . . . ?
N1B C15B C20B C19B 179.9(7) . . . . ?
N2B P1B O1B C1B -39(2) . . . . ?
N2B P1B O2B C22B 20.3(10) . . . . ?
N2B P1B N1B C6B 148.5(8) . . . . ?
N2B P1B N1B C15B -17.3(6) . . . . ?
N2B C16B C17B C18B -174.7(7) . . . . ?
N2B C21B C22B O2B 3.2(13) . . . . ?
N2B C21B C22B C23B -179.0(9) . . . . ?
N2B C21B C26B C25B 178.6(7) . . . . ?
C1B C2B C3B C4B 10.0(17) . . . . ?
C1B C2B C11B C12B 51.2(15) . . . . ?
C1B C2B C11B C13B 171.2(13) . . . . ?
C1B C2B C11B C14B -67.8(14) . . . . ?
C2B C1B C6B N1B -175.4(13) . . . . ?
C2B C1B C6B C5B -4(3) . . . . ?
C2B C3B C4B C5B 0.4(14) . . . . ?
C2B C3B C4B C7B 176.8(8) . . . . ?
C3B C2B C11B C12B -119.5(11) . . . . ?
C3B C2B C11B C13B 0.5(13) . . . . ?
C3B C2B C11B C14B 121.5(9) . . . . ?
C3B C4B C5B C6B -9.8(17) . . . . ?
C3B C4B C7B C8B 52.6(10) . . . . ?
C3B C4B C7B C9B -68.3(10) . . . . ?
C3B C4B C7B C10B 171.0(7) . . . . ?
C4B C5B C6B N1B -176.3(11) . . . . ?
C4B C5B C6B C1B 13(3) . . . . ?
C5B C4B C7B C8B -131.1(11) . . . . ?
C5B C4B C7B C9B 108.0(11) . . . . ?
C5B C4B C7B C10B -12.7(12) . . . . ?
C6B N1B C15B C16B -147.9(9) . . . . ?
C6B N1B C15B C20B 35.2(12) . . . . ?
C6B C1B C2B C3B -8(2) . . . . ?
C6B C1B C2B C11B -179.3(13) . . . . ?
C7B C4B C5B C6B 173.9(10) . . . . ?
C11B C2B C3B C4B 179.9(9) . . . . ?
C15B N1B C6B C1B 176.7(12) . . . . ?
C15B N1B C6B C5B 3.5(17) . . . . ?
C15B C16B C17B C18B 3.1(10) . . . . ?
C16B N2B C21B C22B -133.4(9) . . . . ?
C16B N2B C21B C26B 47.8(12) . . . . ?
C16B C15B C20B C19B 3.2(10) . . . . ?
C16B C17B C18B C19B 0.9(11) . . . . ?
C17B C18B C19B C20B -3.0(12) . . . . ?
C18B C19B C20B C15B 0.9(11) . . . . ?
C20B C15B C16B N2B 173.0(6) . . . . ?
C20B C15B C16B C17B -5.2(10) . . . . ?
C21B N2B C16B C15B 135.7(7) . . . . ?
C21B N2B C16B C17B -46.3(12) . . . . ?
C21B C22B C23B C24B 0.0(14) . . . . ?
C21B C22B C23B C31B -179.4(11) . . . . ?
C22B C21B C26B C25B -0.1(12) . . . . ?
C22B C23B C24B C25B 0.2(14) . . . . ?
C22B C23B C31B C32B -54.6(14) . . . . ?
C22B C23B C31B C33B -174.4(10) . . . . ?
C22B C23B C31B C34B 66.5(13) . . . . ?
C23B C24B C25B C26B -0.3(13) . . . . ?
C23B C24B C25B C27B -180.0(9) . . . . ?
C24B C23B C31B C32B 125.9(12) . . . . ?
C24B C23B C31B C33B 6.2(15) . . . . ?
C24B C23B C31B C34B -113.0(13) . . . . ?
C24B C25B C26B C21B 0.3(11) . . . . ?
C24B C25B C27B C28B -55.8(9) . . . . ?
C24B C25B C27B C29B -175.0(7) . . . . ?
C24B C25B C27B C30B 64.3(8) . . . . ?
C26B C21B C22B O2B -177.8(10) . . . . ?
C26B C21B C22B C23B -0.1(14) . . . . ?
C26B C25B C27B C28B 124.5(7) . . . . ?
C26B C25B C27B C29B 5.4(9) . . . . ?
C26B C25B C27B C30B -115.4(7) . . . . ?
C27B C25B C26B C21B 179.9(7) . . . . ?
C31B C23B C24B C25B 179.6(9) . . . . ?

####################################################################### 
# 
# 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_mo_2015_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2448031'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
loop_
_audit_author_email
skarnbr@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-06-22
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    orange
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Bi3)=Sof(Bi4)=1-FVAR(1)
 Sof(Bi1)=Sof(Bi2)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
 C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B),
  C98(H98A,H98B), C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,
 H10I), C103(H10J,H10K), C104(H10L,H10M)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26),
 C37(H37), C39(H39), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58), C60(H60),
  C74(H74)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H79.50 Bi K N4 O8'
_chemical_formula_moiety         
'C34 H44 Bi N2 O2, 0.5(C18 H35 K N2 O6), 0.5(C18 H36 K N2 O6)'
_chemical_formula_weight         1136.77
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   33.0221(10)
_cell_length_b                   18.8484(5)
_cell_length_c                   19.1838(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.6180(10)
_cell_angle_gamma                90
_cell_volume                     10766.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.461
_cell_measurement_theta_max      31.431
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether (-20 °C)'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             4684
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4195
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0330 after correction.
The Ratio of minimum to maximum transmission is 0.5802.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.605
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            250538
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         31.539
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             34370
_reflns_number_gt                33367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+24.5618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         34370
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.0232(8)
_refine_ls_abs_structure_details 
;
 Flack x determined using 15289 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.40029(2) 0.26476(2) 0.70759(6) 0.01610(12) Uani 0.906(5) 1 d . . P A 1
O1 O 0.46328(9) 0.23782(15) 0.70869(17) 0.0240(5) Uani 1 1 d . . . . .
O2 O 0.36874(9) 0.28052(16) 0.58387(15) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.42253(10) 0.16735(17) 0.78184(19) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.34248(10) 0.19135(17) 0.66278(18) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.48412(11) 0.17932(18) 0.7487(2) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.52537(12) 0.15759(19) 0.7512(2) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.54523(12) 0.0964(2) 0.7936(2) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.573529 0.081957 0.796767 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52564(12) 0.05560(18) 0.8316(2) 0.0186(6) Uani 1 1 d . . . . .
C5 C 0.48473(12) 0.07861(18) 0.8287(2) 0.0187(6) Uani 1 1 d . . . . .
H5 H 0.470941 0.051938 0.854636 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46359(11) 0.14022(18) 0.7885(2) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.54991(14) -0.0103(2) 0.8780(2) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.5641(2) -0.0592(3) 0.8297(3) 0.0417(12) Uani 1 1 d . . . . .
H8A H 0.537844 -0.071055 0.781576 0.063 Uiso 1 1 calc R U . . .
H8B H 0.576938 -0.102737 0.858714 0.063 Uiso 1 1 calc R U . . .
H8C H 0.586591 -0.035298 0.817481 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5202(2) -0.0539(3) 0.9051(4) 0.0498(15) Uani 1 1 d . . . . .
H9A H 0.512141 -0.025038 0.939662 0.075 Uiso 1 1 calc R U . . .
H9B H 0.536659 -0.096129 0.932772 0.075 Uiso 1 1 calc R U . . .
H9C H 0.492868 -0.068466 0.860175 0.075 Uiso 1 1 calc R U . . .
C10 C 0.59145(19) 0.0124(3) 0.9490(3) 0.0420(13) Uani 1 1 d . . . . .
H10A H 0.612112 0.037109 0.932801 0.063 Uiso 1 1 calc R U . . .
H10B H 0.606354 -0.029495 0.979475 0.063 Uiso 1 1 calc R U . . .
H10C H 0.582716 0.044394 0.980392 0.063 Uiso 1 1 calc R U . . .
C11 C 0.54762(13) 0.2003(2) 0.7090(2) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.55665(13) 0.2766(2) 0.7396(2) 0.0287(7) Uani 1 1 d . . . . .
H12A H 0.528055 0.300381 0.728017 0.043 Uiso 1 1 calc R U . . .
H12B H 0.572676 0.302306 0.714765 0.043 Uiso 1 1 calc R U . . .
H12C H 0.574995 0.275891 0.795690 0.043 Uiso 1 1 calc R U . . .
C13 C 0.59262(17) 0.1679(3) 0.7212(3) 0.0374(10) Uani 1 1 d . . . . .
H13A H 0.613254 0.168967 0.776324 0.056 Uiso 1 1 calc R U . . .
H13B H 0.605444 0.195233 0.692114 0.056 Uiso 1 1 calc R U . . .
H13C H 0.588025 0.118648 0.702944 0.056 Uiso 1 1 calc R U . . .
C14 C 0.51696(18) 0.2008(3) 0.6211(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.513496 0.152315 0.600952 0.055 Uiso 1 1 calc R U . . .
H14B H 0.530509 0.230583 0.594951 0.055 Uiso 1 1 calc R U . . .
H14C H 0.487448 0.219947 0.611716 0.055 Uiso 1 1 calc R U . . .
C15 C 0.38673(12) 0.12644(19) 0.7797(2) 0.0204(6) Uani 1 1 d . . . . .
C16 C 0.38945(13) 0.0776(2) 0.8363(2) 0.0232(7) Uani 1 1 d . . . . .
H16 H 0.417658 0.069162 0.878895 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35152(15) 0.0407(2) 0.8317(3) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.354190 0.006350 0.869732 0.031 Uiso 1 1 calc R U . . .
C18 C 0.31012(13) 0.0549(2) 0.7712(3) 0.0267(8) Uani 1 1 d . . . . .
H18 H 0.284168 0.030621 0.768035 0.032 Uiso 1 1 calc R U . . .
C19 C 0.30625(12) 0.1044(2) 0.7148(2) 0.0240(7) Uani 1 1 d . . . . .
H19 H 0.277466 0.114498 0.674479 0.029 Uiso 1 1 calc R U . . .
C20 C 0.34392(12) 0.1397(2) 0.7164(2) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.32324(12) 0.1823(2) 0.5825(2) 0.0209(7) Uani 1 1 d . . . . .
C22 C 0.33851(12) 0.2312(2) 0.5425(2) 0.0216(7) Uani 1 1 d . . . . .
C23 C 0.32197(13) 0.2275(2) 0.4615(2) 0.0249(7) Uani 1 1 d . . . . .
C24 C 0.28983(13) 0.1751(2) 0.4227(2) 0.0256(7) Uani 1 1 d . . . . .
H24 H 0.277747 0.172872 0.367889 0.031 Uiso 1 1 calc R U . . .
C25 C 0.27474(12) 0.1259(2) 0.4610(2) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.29220(12) 0.1300(2) 0.5414(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.282802 0.096589 0.568531 0.029 Uiso 1 1 calc R U . . .
C27 C 0.23867(14) 0.0714(2) 0.4136(2) 0.0282(8) Uani 1 1 d . . . . .
C28 C 0.19576(14) 0.1107(3) 0.3602(3) 0.0322(9) Uani 1 1 d . . . . .
H28A H 0.184176 0.137554 0.391472 0.048 Uiso 1 1 calc R U . . .
H28B H 0.173144 0.076246 0.328148 0.048 Uiso 1 1 calc R U . . .
H28C H 0.202523 0.143347 0.326923 0.048 Uiso 1 1 calc R U . . .
C29 C 0.25574(16) 0.0274(3) 0.3646(3) 0.0408(11) Uani 1 1 d . . . . .
H29A H 0.263882 0.059148 0.332177 0.061 Uiso 1 1 calc R U . . .
H29B H 0.232082 -0.005149 0.331576 0.061 Uiso 1 1 calc R U . . .
H29C H 0.282183 0.000130 0.398616 0.061 Uiso 1 1 calc R U . . .
C30 C 0.22663(18) 0.0211(3) 0.4641(3) 0.0407(12) Uani 1 1 d . . . . .
H30A H 0.253426 -0.005416 0.498164 0.061 Uiso 1 1 calc R U . . .
H30B H 0.203421 -0.012099 0.431084 0.061 Uiso 1 1 calc R U . . .
H30C H 0.215325 0.048535 0.495339 0.061 Uiso 1 1 calc R U . . .
C31 C 0.33841(12) 0.2799(3) 0.4187(2) 0.0291(8) Uani 1 1 d . . . . .
C32 C 0.39003(13) 0.2734(3) 0.4481(2) 0.0341(8) Uani 1 1 d . . . . .
H32A H 0.400085 0.306223 0.419083 0.051 Uiso 1 1 calc R U . . .
H32B H 0.397701 0.224730 0.440428 0.051 Uiso 1 1 calc R U . . .
H32C H 0.404915 0.285297 0.503177 0.051 Uiso 1 1 calc R U . . .
C33 C 0.31684(15) 0.2652(4) 0.3307(2) 0.0405(13) Uani 1 1 d . . . . .
H33A H 0.284256 0.271814 0.309593 0.061 Uiso 1 1 calc R U . . .
H33B H 0.323349 0.216262 0.321424 0.061 Uiso 1 1 calc R U . . .
H33C H 0.329238 0.298059 0.305393 0.061 Uiso 1 1 calc R U . . .
C34 C 0.32731(16) 0.3568(3) 0.4317(3) 0.0350(10) Uani 1 1 d . . . . .
H34A H 0.339290 0.389538 0.405518 0.053 Uiso 1 1 calc R U . . .
H34B H 0.340931 0.367157 0.487169 0.053 Uiso 1 1 calc R U . . .
H34C H 0.294669 0.362566 0.410516 0.053 Uiso 1 1 calc R U . . .
Bi2 Bi 0.60375(2) 0.77453(2) 0.77113(2) 0.01507(9) Uani 0.906(5) 1 d . . P A 1
O3 O 0.63687(9) 0.78754(14) 0.89696(16) 0.0237(5) Uani 1 1 d . . . . .
O4 O 0.53826(8) 0.75733(14) 0.77234(15) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.66146(11) 0.70004(18) 0.8130(2) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.57706(10) 0.67390(16) 0.70794(18) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.66728(12) 0.73744(19) 0.9361(2) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.68173(12) 0.6901(2) 0.8934(2) 0.0240(7) Uani 1 1 d . . . . .
C37 C 0.71225(13) 0.6355(2) 0.9321(3) 0.0275(8) Uani 1 1 d . . . . .
H37 H 0.721956 0.604061 0.903676 0.033 Uiso 1 1 calc R U . . .
C38 C 0.72832(13) 0.6271(2) 1.0116(3) 0.0281(8) Uani 1 1 d . . . . .
C39 C 0.71441(13) 0.6748(2) 1.0525(2) 0.0275(8) Uani 1 1 d . . . . .
H39 H 0.725967 0.669542 1.106955 0.033 Uiso 1 1 calc R U . . .
C40 C 0.68405(13) 0.7305(2) 1.0167(2) 0.0263(8) Uani 1 1 d . . . . .
C41 C 0.66994(14) 0.7830(2) 1.0637(2) 0.0295(8) Uani 1 1 d . . . . .
C42 C 0.61865(15) 0.7816(3) 1.0373(2) 0.0324(9) Uani 1 1 d . . . . .
H42A H 0.603243 0.788285 0.981138 0.049 Uiso 1 1 calc R U . . .
H42B H 0.610184 0.819757 1.063029 0.049 Uiso 1 1 calc R U . . .
H42C H 0.609963 0.735740 1.050831 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6924(2) 0.7656(5) 1.1505(3) 0.0484(13) Uani 1 1 d . . . . .
H43A H 0.684755 0.802376 1.178953 0.073 Uiso 1 1 calc R U . . .
H43B H 0.725017 0.763830 1.168674 0.073 Uiso 1 1 calc R U . . .
H43C H 0.681610 0.719488 1.159209 0.073 Uiso 1 1 calc R U . . .
C44 C 0.68393(16) 0.8586(2) 1.0518(3) 0.0342(9) Uani 1 1 d . . . . .
H44A H 0.669489 0.870487 0.996703 0.051 Uiso 1 1 calc R U . . .
H44B H 0.716625 0.860584 1.070666 0.051 Uiso 1 1 calc R U . . .
H44C H 0.674548 0.892611 1.080623 0.051 Uiso 1 1 calc R U . . .
C45 C 0.75991(14) 0.5646(2) 1.0544(3) 0.0328(10) Uani 1 1 d . . . . .
C46 C 0.73425(18) 0.5136(3) 1.0835(4) 0.0437(13) Uani 1 1 d . . . . .
H46A H 0.727593 0.537529 1.122723 0.066 Uiso 1 1 calc R U . . .
H46B H 0.752690 0.471530 1.106234 0.066 Uiso 1 1 calc R U . . .
H46C H 0.706102 0.499275 1.040142 0.066 Uiso 1 1 calc R U . . .
C47 C 0.80216(16) 0.5919(3) 1.1231(3) 0.0418(12) Uani 1 1 d . . . . .
H47A H 0.817202 0.627110 1.104925 0.063 Uiso 1 1 calc R U . . .
H47B H 0.822615 0.552110 1.147144 0.063 Uiso 1 1 calc R U . . .
H47C H 0.793627 0.613736 1.161186 0.063 Uiso 1 1 calc R U . . .
C48 C 0.77535(17) 0.5232(3) 1.0016(4) 0.0415(12) Uani 1 1 d . . . . .
H48A H 0.749135 0.503402 0.958105 0.062 Uiso 1 1 calc R U . . .
H48B H 0.795323 0.484572 1.030918 0.062 Uiso 1 1 calc R U . . .
H48C H 0.791483 0.555107 0.982007 0.062 Uiso 1 1 calc R U . . .
C49 C 0.65562(12) 0.6449(2) 0.7602(2) 0.0214(7) Uani 1 1 d . . . . .
C50 C 0.69102(14) 0.6059(2) 0.7572(3) 0.0277(8) Uani 1 1 d . . . . .
H50 H 0.721070 0.616257 0.792715 0.033 Uiso 1 1 calc R U . . .
C51 C 0.68275(14) 0.5524(2) 0.7030(3) 0.0283(8) Uani 1 1 d . . . . .
H51 H 0.707011 0.525420 0.702841 0.034 Uiso 1 1 calc R U . . .
C52 C 0.63934(15) 0.5382(2) 0.6492(3) 0.0264(8) Uani 1 1 d . . . . .
H52 H 0.633759 0.501203 0.612588 0.032 Uiso 1 1 calc R U . . .
C53 C 0.60370(13) 0.5784(2) 0.6488(2) 0.0221(7) Uani 1 1 d . . . . .
H53 H 0.574155 0.570004 0.610019 0.026 Uiso 1 1 calc R U . . .
C54 C 0.61076(12) 0.63096(19) 0.7045(2) 0.0185(6) Uani 1 1 d . . . . .
C55 C 0.53619(11) 0.65014(18) 0.7047(2) 0.0174(6) Uani 1 1 d . . . . .
C56 C 0.51655(11) 0.69673(19) 0.7406(2) 0.0182(6) Uani 1 1 d . . . . .
C57 C 0.47537(12) 0.6790(2) 0.7413(2) 0.0211(6) Uani 1 1 d . . . . .
C58 C 0.45447(12) 0.6157(2) 0.7060(2) 0.0227(7) Uani 1 1 d . . . . .
H58 H 0.426034 0.604623 0.704531 0.027 Uiso 1 1 calc R U . . .
C59 C 0.47345(12) 0.5678(2) 0.6729(2) 0.0206(6) Uani 1 1 d . . . . .
C60 C 0.51450(12) 0.58653(19) 0.6732(2) 0.0192(6) Uani 1 1 d . . . . .
H60 H 0.528083 0.554737 0.651220 0.023 Uiso 1 1 calc R U . . .
C61 C 0.45120(14) 0.4976(2) 0.6355(2) 0.0234(7) Uani 1 1 d . . . . .
C62 C 0.44234(17) 0.4972(2) 0.5505(3) 0.0325(9) Uani 1 1 d . . . . .
H62A H 0.421249 0.535315 0.523124 0.049 Uiso 1 1 calc R U . . .
H62B H 0.429448 0.451424 0.527370 0.049 Uiso 1 1 calc R U . . .
H62C H 0.470641 0.504700 0.546573 0.049 Uiso 1 1 calc R U . . .
C63 C 0.48168(17) 0.4350(2) 0.6754(3) 0.0349(10) Uani 1 1 d . . . . .
H63A H 0.466471 0.390570 0.651836 0.052 Uiso 1 1 calc R U . . .
H63B H 0.488502 0.435106 0.730483 0.052 Uiso 1 1 calc R U . . .
H63C H 0.509664 0.438943 0.669644 0.052 Uiso 1 1 calc R U . . .
C64 C 0.40624(16) 0.4860(3) 0.6389(3) 0.0382(10) Uani 1 1 d . . . . .
H64A H 0.384975 0.522818 0.608592 0.057 Uiso 1 1 calc R U . . .
H64B H 0.410661 0.488409 0.692721 0.057 Uiso 1 1 calc R U . . .
H64C H 0.394295 0.439222 0.617466 0.057 Uiso 1 1 calc R U . . .
C65 C 0.45408(14) 0.7290(2) 0.7800(2) 0.0262(7) Uani 1 1 d . . . . .
C66 C 0.40959(18) 0.6999(3) 0.7743(4) 0.0441(13) Uani 1 1 d . . . . .
H66A H 0.397101 0.732895 0.799421 0.066 Uiso 1 1 calc R U . . .
H66B H 0.414698 0.653671 0.800103 0.066 Uiso 1 1 calc R U . . .
H66C H 0.388429 0.694467 0.719807 0.066 Uiso 1 1 calc R U . . .
C67 C 0.48634(18) 0.7383(3) 0.8668(3) 0.0359(10) Uani 1 1 d . . . . .
H67A H 0.474620 0.775085 0.889287 0.054 Uiso 1 1 calc R U . . .
H67B H 0.516116 0.752281 0.872122 0.054 Uiso 1 1 calc R U . . .
H67C H 0.488665 0.693338 0.893999 0.054 Uiso 1 1 calc R U . . .
C68 C 0.44422(15) 0.8019(3) 0.7402(3) 0.0334(9) Uani 1 1 d . . . . .
H68A H 0.423375 0.796187 0.685533 0.050 Uiso 1 1 calc R U . . .
H68B H 0.472288 0.823020 0.744302 0.050 Uiso 1 1 calc R U . . .
H68C H 0.430715 0.832947 0.765325 0.050 Uiso 1 1 calc R U . . .
Bi3 Bi 0.6002(2) 0.7661(5) 0.7829(7) 0.0396(14) Uani 0.094(5) 1 d . . P A 2
Bi4 Bi 0.39551(14) 0.2642(3) 0.7243(3) 0.0137(6) Uani 0.094(5) 1 d . . P A 2
K1 K 0.60977(3) 0.39337(5) 0.98805(5) 0.02430(15) Uani 1 1 d . . . . .
O5 O 0.54585(13) 0.2849(2) 0.9620(2) 0.0452(9) Uani 1 1 d . . . . .
O6 O 0.51686(12) 0.4182(2) 0.8949(2) 0.0435(9) Uani 1 1 d . . . . .
O7 O 0.66114(13) 0.36942(19) 1.15394(18) 0.0378(8) Uani 1 1 d . . . . .
O8 O 0.61940(12) 0.50051(18) 1.09789(19) 0.0361(8) Uani 1 1 d . . . . .
O9 O 0.66351(17) 0.3234(2) 0.9302(3) 0.0517(10) Uani 1 1 d . . . . .
O10 O 0.64013(17) 0.4637(2) 0.8928(2) 0.0503(10) Uani 1 1 d . . . . .
N5 N 0.64419(15) 0.2492(2) 1.0459(2) 0.0364(8) Uani 1 1 d . . . . .
N6 N 0.57478(16) 0.5387(3) 0.9349(3) 0.0429(11) Uani 1 1 d . . . . .
C69 C 0.6041(2) 0.2051(3) 1.0385(3) 0.0422(11) Uani 1 1 d . . . . .
H69A H 0.612753 0.154399 1.043833 0.051 Uiso 1 1 calc R U . . .
H69B H 0.596702 0.217210 1.081915 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5640(2) 0.2145(3) 0.9664(3) 0.0421(12) Uani 1 1 d . . . . .
H70A H 0.571583 0.206957 0.922279 0.050 Uiso 1 1 calc R U . . .
H70B H 0.541217 0.178840 0.962892 0.050 Uiso 1 1 calc R U . . .
C71 C 0.50599(17) 0.2938(3) 0.8968(3) 0.0432(12) Uani 1 1 d . . . . .
H71A H 0.484225 0.257391 0.896167 0.052 Uiso 1 1 calc R U . . .
H71B H 0.511295 0.286927 0.850294 0.052 Uiso 1 1 calc R U . . .
C72 C 0.48649(18) 0.3657(3) 0.8941(3) 0.0434(12) Uani 1 1 d . . . . .
H72A H 0.458054 0.370361 0.846606 0.052 Uiso 1 1 calc R U . . .
H72B H 0.479736 0.372040 0.939230 0.052 Uiso 1 1 calc R U . . .
C73 C 0.49934(19) 0.4872(3) 0.8880(3) 0.0460(13) Uani 1 1 d . . . . .
H73A H 0.497347 0.500679 0.936320 0.055 Uiso 1 1 calc R U . . .
H73B H 0.468773 0.489082 0.845029 0.055 Uiso 1 1 calc R U . . .
C74 C 0.5305(2) 0.5392(3) 0.8723(4) 0.0576(19) Uani 1 1 d . . . . .
H74 H 0.521630 0.567700 0.827184 0.069 Uiso 1 1 calc R U . . .
C75 C 0.6637(3) 0.2167(3) 0.9997(4) 0.0534(15) Uani 1 1 d . . . . .
H75A H 0.639426 0.198508 0.951289 0.064 Uiso 1 1 calc R U . . .
H75B H 0.682402 0.175933 1.028253 0.064 Uiso 1 1 calc R U . . .
C76 C 0.69309(19) 0.2697(3) 0.9796(4) 0.0501(12) Uani 1 1 d . . . . .
H76A H 0.715999 0.291462 1.027352 0.060 Uiso 1 1 calc R U . . .
H76B H 0.708629 0.244835 0.952660 0.060 Uiso 1 1 calc R U . . .
C77 C 0.6841(2) 0.3646(3) 0.8940(4) 0.0530(16) Uani 1 1 d . . . . .
H77A H 0.692292 0.333966 0.860147 0.064 Uiso 1 1 calc R U . . .
H77B H 0.712119 0.385497 0.933729 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6545(2) 0.4216(3) 0.8479(3) 0.0519(15) Uani 1 1 d . . . . .
H78A H 0.670673 0.451420 0.825706 0.062 Uiso 1 1 calc R U . . .
H78B H 0.628053 0.400674 0.804574 0.062 Uiso 1 1 calc R U . . .
C79 C 0.6147(2) 0.5232(3) 0.8513(3) 0.0481(14) Uani 1 1 d . . . . .
H79A H 0.585597 0.506892 0.810411 0.058 Uiso 1 1 calc R U . . .
H79B H 0.631117 0.548410 0.826198 0.058 Uiso 1 1 calc R U . . .
C80 C 0.6063(2) 0.5731(3) 0.9052(4) 0.0528(16) Uani 1 1 d . . . . .
H80A H 0.592825 0.617606 0.877607 0.063 Uiso 1 1 calc R U . . .
H80B H 0.635223 0.584961 0.949467 0.063 Uiso 1 1 calc R U . . .
C81 C 0.6758(2) 0.2504(3) 1.1275(3) 0.0457(12) Uani 1 1 d . . . . .
H81A H 0.705766 0.263528 1.131570 0.055 Uiso 1 1 calc R U . . .
H81B H 0.678111 0.201801 1.148431 0.055 Uiso 1 1 calc R U . . .
C82 C 0.6644(2) 0.2994(3) 1.1767(3) 0.0442(12) Uani 1 1 d . . . . .
H82A H 0.635436 0.284524 1.175844 0.053 Uiso 1 1 calc R U . . .
H82B H 0.687685 0.295401 1.230668 0.053 Uiso 1 1 calc R U . . .
C83 C 0.6509(2) 0.4175(3) 1.1991(3) 0.0391(11) Uani 1 1 d . . . . .
H83A H 0.673745 0.413238 1.253403 0.047 Uiso 1 1 calc R U . . .
H83B H 0.621449 0.404739 1.197560 0.047 Uiso 1 1 calc R U . . .
C84 C 0.6493(2) 0.4910(3) 1.1745(3) 0.0424(13) Uani 1 1 d . . . . .
H84A H 0.640305 0.521676 1.207340 0.051 Uiso 1 1 calc R U . . .
H84B H 0.679626 0.505822 1.181881 0.051 Uiso 1 1 calc R U . . .
C85 C 0.61600(19) 0.5721(3) 1.0735(3) 0.0406(11) Uani 1 1 d . . . . .
H85A H 0.643789 0.585593 1.069119 0.049 Uiso 1 1 calc R U . . .
H85B H 0.613294 0.603047 1.112967 0.049 Uiso 1 1 calc R U . . .
C86 C 0.5769(2) 0.5839(3) 0.9982(4) 0.0563(17) Uani 1 1 d . . . . .
H86A H 0.549187 0.576526 1.005174 0.068 Uiso 1 1 calc R U . . .
H86B H 0.577172 0.634050 0.983081 0.068 Uiso 1 1 calc R U . . .
K2 K 0.36822(3) 0.88040(5) 0.49057(5) 0.02207(14) Uani 1 1 d . . . . .
O11 O 0.39503(11) 0.74229(17) 0.5120(2) 0.0314(6) Uani 1 1 d . . . . .
O12 O 0.45868(10) 0.85110(17) 0.53736(18) 0.0276(6) Uani 1 1 d . . . . .
O13 O 0.29646(10) 0.86064(18) 0.52951(17) 0.0290(6) Uani 1 1 d . . . . .
O14 O 0.37142(10) 0.93289(17) 0.62774(17) 0.0277(6) Uani 1 1 d . . . . .
O15 O 0.33200(11) 0.86817(18) 0.32391(18) 0.0316(6) Uani 1 1 d . . . . .
O16 O 0.37017(11) 0.99303(17) 0.40089(18) 0.0290(6) Uani 1 1 d . . . . .
N7 N 0.30189(11) 0.7736(2) 0.4116(2) 0.0293(6) Uani 1 1 d . . . . .
N8 N 0.42929(13) 0.9923(2) 0.5640(2) 0.0294(7) Uani 1 1 d . . . . .
C87 C 0.31774(16) 0.7103(2) 0.4604(3) 0.0352(10) Uani 1 1 d . . . . .
H87A H 0.296653 0.670721 0.435572 0.042 Uiso 1 1 calc R U . . .
H87B H 0.317338 0.719884 0.510808 0.042 Uiso 1 1 calc R U . . .
C88 C 0.36456(17) 0.6873(3) 0.4744(4) 0.0388(11) Uani 1 1 d . . . . .
H88A H 0.373101 0.644022 0.506831 0.047 Uiso 1 1 calc R U . . .
H88B H 0.365325 0.676228 0.424568 0.047 Uiso 1 1 calc R U . . .
C89 C 0.43826(16) 0.7270(2) 0.5165(3) 0.0333(9) Uani 1 1 d . . . . .
H89A H 0.437112 0.727943 0.464105 0.040 Uiso 1 1 calc R U . . .
H89B H 0.447758 0.678934 0.538354 0.040 Uiso 1 1 calc R U . . .
C90 C 0.47196(14) 0.7817(2) 0.5676(3) 0.0303(8) Uani 1 1 d . . . . .
H90A H 0.473981 0.779232 0.620577 0.036 Uiso 1 1 calc R U . . .
H90B H 0.502014 0.771050 0.570564 0.036 Uiso 1 1 calc R U . . .
C91 C 0.48901(16) 0.9031(2) 0.5862(3) 0.0311(9) Uani 1 1 d . . . . .
H91A H 0.518668 0.897285 0.585685 0.037 Uiso 1 1 calc R U . . .
H91B H 0.492986 0.896223 0.639963 0.037 Uiso 1 1 calc R U . . .
C92 C 0.47184(16) 0.9762(2) 0.5600(3) 0.0334(9) Uani 1 1 d . . . . .
H92A H 0.494816 1.010864 0.592255 0.040 Uiso 1 1 calc R U . . .
H92B H 0.467508 0.982241 0.505942 0.040 Uiso 1 1 calc R U . . .
C93 C 0.25884(14) 0.8002(2) 0.4087(3) 0.0304(8) Uani 1 1 d . . . . .
H93A H 0.234955 0.765025 0.381137 0.036 Uiso 1 1 calc R U . . .
H93B H 0.250691 0.844782 0.378522 0.036 Uiso 1 1 calc R U . . .
C94 C 0.26025(15) 0.8139(3) 0.4874(3) 0.0314(9) Uani 1 1 d . . . . .
H94A H 0.231580 0.835445 0.481469 0.038 Uiso 1 1 calc R U . . .
H94B H 0.264370 0.768649 0.515856 0.038 Uiso 1 1 calc R U . . .
C95 C 0.31006(16) 0.8590(3) 0.6108(3) 0.0370(10) Uani 1 1 d . . . . .
H95A H 0.329467 0.817233 0.633634 0.044 Uiso 1 1 calc R U . . .
H95B H 0.283321 0.854981 0.621344 0.044 Uiso 1 1 calc R U . . .
C96 C 0.33521(16) 0.9254(3) 0.6466(3) 0.0371(10) Uani 1 1 d . . . . .
H96A H 0.314985 0.966876 0.627439 0.044 Uiso 1 1 calc R U . . .
H96B H 0.346332 0.923161 0.703511 0.044 Uiso 1 1 calc R U . . .
C97 C 0.39471(17) 0.9986(3) 0.6570(3) 0.0361(10) Uani 1 1 d . . . . .
H97A H 0.402156 1.003305 0.712607 0.043 Uiso 1 1 calc R U . . .
H97B H 0.375295 1.038986 0.629135 0.043 Uiso 1 1 calc R U . . .
C98 C 0.43769(17) 0.9995(3) 0.6457(3) 0.0358(10) Uani 1 1 d . . . . .
H98A H 0.453809 1.044589 0.666295 0.043 Uiso 1 1 calc R U . . .
H98B H 0.457372 0.960194 0.675739 0.043 Uiso 1 1 calc R U . . .
C99 C 0.29679(17) 0.7603(3) 0.3324(3) 0.0373(10) Uani 1 1 d . . . . .
H99A H 0.269980 0.730146 0.304984 0.045 Uiso 1 1 calc R U . . .
H99B H 0.323280 0.733472 0.335407 0.045 Uiso 1 1 calc R U . . .
C100 C 0.29203(18) 0.8265(3) 0.2857(3) 0.0375(10) Uani 1 1 d . . . . .
H10D H 0.287899 0.813940 0.232933 0.045 Uiso 1 1 calc R U . . .
H10E H 0.265482 0.853911 0.281473 0.045 Uiso 1 1 calc R U . . .
C101 C 0.32819(18) 0.9323(3) 0.2823(3) 0.0351(9) Uani 1 1 d . . . . .
H10F H 0.300140 0.957213 0.274446 0.042 Uiso 1 1 calc R U . . .
H10G H 0.326890 0.921423 0.230873 0.042 Uiso 1 1 calc R U . . .
C102 C 0.36740(19) 0.9786(3) 0.3261(3) 0.0372(10) Uani 1 1 d . . . . .
H10H H 0.395267 0.954834 0.331112 0.045 Uiso 1 1 calc R U . . .
H10I H 0.364329 1.023661 0.297738 0.045 Uiso 1 1 calc R U . . .
C103 C 0.39605(18) 1.0545(2) 0.4351(3) 0.0359(10) Uani 1 1 d . . . . .
H10J H 0.378944 1.097504 0.409087 0.043 Uiso 1 1 calc R U . . .
H10K H 0.424151 1.053627 0.428386 0.043 Uiso 1 1 calc R U . . .
C104 C 0.40732(18) 1.0571(2) 0.5213(3) 0.0355(10) Uani 1 1 d . . . . .
H10L H 0.427309 1.098138 0.544957 0.043 Uiso 1 1 calc R U . . .
H10M H 0.379255 1.064966 0.527005 0.043 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.132(3) . ?
Bi1 O2 2.161(3) . ?
Bi1 N1 2.244(3) . ?
Bi1 N2 2.209(3) . ?
O1 C1 1.350(4) . ?
O1 Bi4 2.434(8) . ?
O2 C22 1.343(4) . ?
O2 Bi4 2.464(6) . ?
N1 C6 1.402(4) . ?
N1 C15 1.397(5) . ?
N1 Bi4 2.121(6) . ?
N2 C20 1.402(5) . ?
N2 C21 1.400(5) . ?
N2 Bi4 2.136(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.426(5) . ?
C2 C3 1.400(5) . ?
C2 C11 1.535(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C5 1.397(5) . ?
C4 C7 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(5) . ?
C7 C8 1.517(6) . ?
C7 C9 1.532(7) . ?
C7 C10 1.518(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(6) . ?
C11 C13 1.528(6) . ?
C11 C14 1.546(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(5) . ?
C15 C20 1.432(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C21 C22 1.425(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.404(5) . ?
C23 C31 1.526(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(6) . ?
C25 C26 1.396(5) . ?
C25 C27 1.537(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.532(6) . ?
C27 C29 1.533(7) . ?
C27 C30 1.526(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.552(5) . ?
C31 C33 1.547(6) . ?
C31 C34 1.541(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Bi2 O3 2.191(3) . ?
Bi2 O4 2.197(3) . ?
Bi2 N3 2.219(3) . ?
Bi2 N4 2.218(3) . ?
O3 C35 1.346(4) . ?
O3 Bi3 2.031(10) . ?
O4 C56 1.346(4) . ?
O4 Bi3 1.973(11) . ?
N3 C36 1.403(5) . ?
N3 C49 1.405(5) . ?
N3 Bi3 2.229(8) . ?
N4 C54 1.401(4) . ?
N4 C55 1.398(5) . ?
N4 Bi3 2.174(9) . ?
C35 C36 1.426(6) . ?
C35 C40 1.405(6) . ?
C36 C37 1.407(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 C39 1.396(6) . ?
C38 C45 1.553(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(5) . ?
C40 C41 1.540(6) . ?
C41 C42 1.544(6) . ?
C41 C43 1.537(6) . ?
C41 C44 1.545(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.537(7) . ?
C45 C47 1.536(6) . ?
C45 C48 1.530(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.403(5) . ?
C49 C54 1.427(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(5) . ?
C55 C56 1.433(5) . ?
C55 C60 1.393(5) . ?
C56 C57 1.406(5) . ?
C57 C58 1.398(5) . ?
C57 C65 1.544(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(5) . ?
C59 C60 1.398(5) . ?
C59 C61 1.533(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.526(6) . ?
C61 C63 1.526(6) . ?
C61 C64 1.529(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.528(6) . ?
C65 C67 1.552(6) . ?
C65 C68 1.536(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
K1 O5 2.824(4) . ?
K1 O6 2.843(4) . ?
K1 O7 2.923(3) . ?
K1 O8 2.836(3) . ?
K1 O9 2.796(4) . ?
K1 O10 2.772(4) . ?
K1 N5 2.969(4) . ?
K1 N6 2.977(5) . ?
O5 C70 1.444(7) . ?
O5 C71 1.379(6) . ?
O6 C72 1.404(6) . ?
O6 C73 1.407(7) . ?
O7 C82 1.380(6) . ?
O7 C83 1.393(6) . ?
O8 C84 1.383(6) . ?
O8 C85 1.417(6) . ?
O9 C76 1.441(7) . ?
O9 C77 1.399(6) . ?
O10 C78 1.397(8) . ?
O10 C79 1.421(7) . ?
N5 C69 1.517(7) . ?
N5 C75 1.438(7) . ?
N5 C81 1.459(7) . ?
N6 C74 1.436(7) . ?
N6 C80 1.530(8) . ?
N6 C86 1.461(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.454(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.491(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.543(9) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.553(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.465(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.508(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.480(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.457(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.479(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
K2 O11 2.723(3) . ?
K2 O12 2.778(3) . ?
K2 O13 2.800(3) . ?
K2 O14 2.770(3) . ?
K2 O15 2.898(3) . ?
K2 O16 2.751(3) . ?
K2 N7 2.877(4) . ?
K2 N8 2.836(4) . ?
O11 C88 1.407(6) . ?
O11 C89 1.422(5) . ?
O12 C90 1.421(5) . ?
O12 C91 1.426(5) . ?
O13 C94 1.422(5) . ?
O13 C95 1.425(5) . ?
O14 C96 1.399(6) . ?
O14 C97 1.438(6) . ?
O15 C100 1.435(6) . ?
O15 C101 1.424(6) . ?
O16 C102 1.424(6) . ?
O16 C103 1.421(5) . ?
N7 C87 1.466(6) . ?
N7 C93 1.486(5) . ?
N7 C99 1.476(5) . ?
N8 C92 1.472(6) . ?
N8 C98 1.475(6) . ?
N8 C104 1.474(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.523(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.491(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.513(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.495(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.526(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.504(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.484(7) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.532(7) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?

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
O1 Bi1 O2 92.79(12) . . ?
O1 Bi1 N1 75.45(11) . . ?
O1 Bi1 N2 122.00(12) . . ?
O2 Bi1 N1 132.84(12) . . ?
O2 Bi1 N2 74.54(11) . . ?
N2 Bi1 N1 74.04(11) . . ?
C1 O1 Bi1 117.1(2) . . ?
C1 O1 Bi4 111.5(3) . . ?
C22 O2 Bi1 115.9(2) . . ?
C22 O2 Bi4 112.6(3) . . ?
C6 N1 Bi1 113.2(2) . . ?
C6 N1 Bi4 122.3(3) . . ?
C15 N1 Bi1 113.1(2) . . ?
C15 N1 C6 125.0(3) . . ?
C15 N1 Bi4 107.5(3) . . ?
C20 N2 Bi1 113.6(2) . . ?
C20 N2 Bi4 106.3(3) . . ?
C21 N2 Bi1 114.2(3) . . ?
C21 N2 C20 125.3(3) . . ?
C21 N2 Bi4 124.1(3) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 120.7(3) . . ?
C1 C2 C11 120.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C11 121.8(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C7 120.3(3) . . ?
C5 C4 C7 121.8(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 115.3(3) . . ?
C5 C6 N1 125.7(3) . . ?
C5 C6 C1 119.0(3) . . ?
C8 C7 C4 111.0(3) . . ?
C8 C7 C9 107.1(4) . . ?
C8 C7 C10 108.8(4) . . ?
C9 C7 C4 112.3(4) . . ?
C10 C7 C4 109.5(3) . . ?
C10 C7 C9 108.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C14 110.0(3) . . ?
C12 C11 C2 110.3(3) . . ?
C12 C11 C14 109.8(4) . . ?
C13 C11 C2 111.4(3) . . ?
C13 C11 C12 107.5(4) . . ?
C13 C11 C14 107.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C20 116.1(3) . . ?
C16 C15 N1 124.9(3) . . ?
C16 C15 C20 118.8(3) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
N2 C20 C15 116.8(3) . . ?
C19 C20 N2 124.5(3) . . ?
C19 C20 C15 118.5(4) . . ?
N2 C21 C22 114.6(3) . . ?
C26 C21 N2 125.5(4) . . ?
C26 C21 C22 119.9(4) . . ?
O2 C22 C21 118.3(3) . . ?
O2 C22 C23 121.5(4) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C31 120.1(4) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C31 122.2(4) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.1(4) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C27 119.5(4) . . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C27 122.2(4) . . ?
C21 C26 C25 120.9(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C25 109.2(4) . . ?
C28 C27 C29 109.3(4) . . ?
C29 C27 C25 109.1(4) . . ?
C30 C27 C25 112.8(4) . . ?
C30 C27 C28 107.8(4) . . ?
C30 C27 C29 108.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 110.2(4) . . ?
C23 C31 C33 111.5(4) . . ?
C23 C31 C34 111.0(4) . . ?
C33 C31 C32 107.3(3) . . ?
C34 C31 C32 108.4(4) . . ?
C34 C31 C33 108.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 Bi2 O4 91.70(10) . . ?
O3 Bi2 N3 74.36(12) . . ?
O3 Bi2 N4 126.09(11) . . ?
O4 Bi2 N3 126.72(12) . . ?
O4 Bi2 N4 73.69(11) . . ?
N4 Bi2 N3 74.52(12) . . ?
C35 O3 Bi2 115.7(2) . . ?
C35 O3 Bi3 114.5(3) . . ?
C56 O4 Bi2 117.0(2) . . ?
C56 O4 Bi3 116.3(3) . . ?
C36 N3 Bi2 114.2(3) . . ?
C36 N3 C49 123.0(3) . . ?
C36 N3 Bi3 107.9(4) . . ?
C49 N3 Bi2 112.2(2) . . ?
C49 N3 Bi3 113.6(3) . . ?
C54 N4 Bi2 112.6(2) . . ?
C54 N4 Bi3 115.7(3) . . ?
C55 N4 Bi2 116.5(2) . . ?
C55 N4 C54 125.8(3) . . ?
C55 N4 Bi3 110.0(4) . . ?
O3 C35 C36 118.2(4) . . ?
O3 C35 C40 121.6(4) . . ?
C40 C35 C36 120.2(3) . . ?
N3 C36 C35 115.4(3) . . ?
N3 C36 C37 124.8(4) . . ?
C37 C36 C35 119.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 C45 121.1(4) . . ?
C39 C38 C45 120.1(4) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.0(4) . . ?
C40 C39 H39 118.5 . . ?
C35 C40 C39 117.7(4) . . ?
C35 C40 C41 120.6(3) . . ?
C39 C40 C41 121.7(4) . . ?
C40 C41 C42 111.3(3) . . ?
C40 C41 C44 108.7(4) . . ?
C42 C41 C44 108.8(4) . . ?
C43 C41 C40 111.8(4) . . ?
C43 C41 C42 107.4(4) . . ?
C43 C41 C44 108.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C38 108.5(4) . . ?
C47 C45 C38 110.7(4) . . ?
C47 C45 C46 109.6(4) . . ?
C48 C45 C38 112.1(4) . . ?
C48 C45 C46 108.4(4) . . ?
C48 C45 C47 107.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C54 116.8(3) . . ?
C50 C49 N3 124.1(4) . . ?
C50 C49 C54 119.1(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(4) . . ?
C54 C53 H53 119.4 . . ?
N4 C54 C49 116.5(3) . . ?
N4 C54 C53 124.8(3) . . ?
C53 C54 C49 118.6(3) . . ?
N4 C55 C56 114.3(3) . . ?
C60 C55 N4 126.9(3) . . ?
C60 C55 C56 118.7(3) . . ?
O4 C56 C55 118.3(3) . . ?
O4 C56 C57 121.7(3) . . ?
C57 C56 C55 120.0(3) . . ?
C56 C57 C65 120.2(3) . . ?
C58 C57 C56 118.4(3) . . ?
C58 C57 C65 121.4(3) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 C57 123.1(3) . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C61 123.5(3) . . ?
C60 C59 C58 117.4(3) . . ?
C60 C59 C61 119.2(3) . . ?
C55 C60 C59 122.3(3) . . ?
C55 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C62 C61 C59 109.6(3) . . ?
C62 C61 C64 107.7(4) . . ?
C63 C61 C59 110.7(3) . . ?
C63 C61 C62 108.2(4) . . ?
C63 C61 C64 108.0(4) . . ?
C64 C61 C59 112.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 C67 109.9(3) . . ?
C66 C65 C57 111.7(4) . . ?
C66 C65 C67 108.0(4) . . ?
C66 C65 C68 107.2(4) . . ?
C68 C65 C57 110.5(3) . . ?
C68 C65 C67 109.4(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 Bi3 N3 77.3(2) . . ?
O3 Bi3 N4 138.3(5) . . ?
O4 Bi3 O3 103.7(7) . . ?
O4 Bi3 N3 139.8(6) . . ?
O4 Bi3 N4 79.2(3) . . ?
N4 Bi3 N3 75.2(3) . . ?
O1 Bi4 O2 78.8(3) . . ?
N1 Bi4 O1 71.7(2) . . ?
N1 Bi4 O2 123.2(4) . . ?
N1 Bi4 N2 78.1(2) . . ?
N2 Bi4 O1 112.2(4) . . ?
N2 Bi4 O2 69.83(18) . . ?
O5 K1 O6 59.15(12) . . ?
O5 K1 O7 96.79(11) . . ?
O5 K1 O8 118.83(12) . . ?
O5 K1 N5 62.58(12) . . ?
O5 K1 N6 117.15(13) . . ?
O6 K1 O7 132.11(12) . . ?
O6 K1 N5 121.35(12) . . ?
O6 K1 N6 58.65(12) . . ?
O7 K1 N5 60.24(10) . . ?
O7 K1 N6 118.15(12) . . ?
O8 K1 O6 95.39(11) . . ?
O8 K1 O7 58.33(10) . . ?
O8 K1 N5 118.18(11) . . ?
O8 K1 N6 60.09(12) . . ?
O9 K1 O5 98.20(14) . . ?
O9 K1 O6 121.71(14) . . ?
O9 K1 O7 100.95(12) . . ?
O9 K1 O8 138.07(14) . . ?
O9 K1 N5 60.70(12) . . ?
O9 K1 N6 121.12(14) . . ?
O10 K1 O5 133.26(13) . . ?
O10 K1 O6 96.10(14) . . ?
O10 K1 O7 125.91(13) . . ?
O10 K1 O8 101.13(12) . . ?
O10 K1 O9 59.43(13) . . ?
O10 K1 N5 119.65(13) . . ?
O10 K1 N6 62.07(15) . . ?
N5 K1 N6 178.05(14) . . ?
C70 O5 K1 113.3(3) . . ?
C71 O5 K1 114.8(3) . . ?
C71 O5 C70 112.0(4) . . ?
C72 O6 K1 117.5(3) . . ?
C72 O6 C73 112.8(5) . . ?
C73 O6 K1 120.0(3) . . ?
C82 O7 K1 114.9(3) . . ?
C82 O7 C83 115.6(4) . . ?
C83 O7 K1 113.2(3) . . ?
C84 O8 K1 119.8(3) . . ?
C84 O8 C85 113.1(4) . . ?
C85 O8 K1 117.7(3) . . ?
C76 O9 K1 115.9(3) . . ?
C77 O9 K1 117.7(4) . . ?
C77 O9 C76 112.3(5) . . ?
C78 O10 K1 116.8(3) . . ?
C78 O10 C79 112.3(5) . . ?
C79 O10 K1 116.8(4) . . ?
C69 N5 K1 106.8(3) . . ?
C75 N5 K1 111.2(3) . . ?
C75 N5 C69 108.3(4) . . ?
C75 N5 C81 111.4(5) . . ?
C81 N5 K1 111.6(3) . . ?
C81 N5 C69 107.4(4) . . ?
C74 N6 K1 113.3(4) . . ?
C74 N6 C80 107.3(5) . . ?
C74 N6 C86 111.0(6) . . ?
C80 N6 K1 106.9(4) . . ?
C86 N6 K1 112.3(3) . . ?
C86 N6 C80 105.5(5) . . ?
N5 C69 H69A 108.6 . . ?
N5 C69 H69B 108.6 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 N5 114.8(4) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
O5 C70 C69 110.6(4) . . ?
O5 C70 H70A 109.5 . . ?
O5 C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O5 C71 H71A 109.3 . . ?
O5 C71 H71B 109.3 . . ?
O5 C71 C72 111.8(4) . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
O6 C72 C71 110.1(5) . . ?
O6 C72 H72A 109.6 . . ?
O6 C72 H72B 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
O6 C73 H73A 109.9 . . ?
O6 C73 H73B 109.9 . . ?
O6 C73 C74 108.9(5) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
N6 C74 C73 110.9(5) . . ?
N6 C74 H74 124.6 . . ?
C73 C74 H74 124.6 . . ?
N5 C75 H75A 109.2 . . ?
N5 C75 H75B 109.2 . . ?
N5 C75 C76 111.9(5) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
O9 C76 C75 107.3(5) . . ?
O9 C76 H76A 110.3 . . ?
O9 C76 H76B 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.5 . . ?
O9 C77 H77A 109.3 . . ?
O9 C77 H77B 109.3 . . ?
O9 C77 C78 111.4(5) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
O10 C78 C77 111.1(5) . . ?
O10 C78 H78A 109.4 . . ?
O10 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
O10 C79 H79A 109.6 . . ?
O10 C79 H79B 109.6 . . ?
O10 C79 C80 110.3(4) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
N6 C80 H80A 109.6 . . ?
N6 C80 H80B 109.6 . . ?
C79 C80 N6 110.3(5) . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
N5 C81 H81A 108.4 . . ?
N5 C81 H81B 108.4 . . ?
N5 C81 C82 115.7(4) . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
O7 C82 C81 113.7(4) . . ?
O7 C82 H82A 108.8 . . ?
O7 C82 H82B 108.8 . . ?
C81 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
O7 C83 H83A 108.8 . . ?
O7 C83 H83B 108.8 . . ?
O7 C83 C84 113.7(4) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
O8 C84 C83 112.2(5) . . ?
O8 C84 H84A 109.2 . . ?
O8 C84 H84B 109.2 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
O8 C85 H85A 109.2 . . ?
O8 C85 H85B 109.2 . . ?
O8 C85 C86 112.1(4) . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
N6 C86 C85 115.6(5) . . ?
N6 C86 H86A 108.4 . . ?
N6 C86 H86B 108.4 . . ?
C85 C86 H86A 108.4 . . ?
C85 C86 H86B 108.4 . . ?
H86A C86 H86B 107.4 . . ?
O11 K2 O12 61.77(9) . . ?
O11 K2 O13 95.16(10) . . ?
O11 K2 O14 108.76(10) . . ?
O11 K2 O15 92.44(10) . . ?
O11 K2 O16 137.57(10) . . ?
O11 K2 N7 62.24(11) . . ?
O11 K2 N8 121.40(11) . . ?
O12 K2 O13 143.43(10) . . ?
O12 K2 O15 102.34(10) . . ?
O12 K2 N7 119.89(10) . . ?
O12 K2 N8 63.45(11) . . ?
O13 K2 O15 106.90(9) . . ?
O13 K2 N7 60.54(9) . . ?
O13 K2 N8 117.94(11) . . ?
O14 K2 O12 99.79(9) . . ?
O14 K2 O13 58.88(9) . . ?
O14 K2 O15 154.75(10) . . ?
O14 K2 N7 117.25(10) . . ?
O14 K2 N8 62.35(10) . . ?
O16 K2 O12 92.45(10) . . ?
O16 K2 O13 121.39(10) . . ?
O16 K2 O14 108.48(10) . . ?
O16 K2 O15 58.77(9) . . ?
O16 K2 N7 115.42(10) . . ?
O16 K2 N8 62.13(10) . . ?
N7 K2 O15 60.42(9) . . ?
N8 K2 O15 118.20(10) . . ?
N8 K2 N7 176.36(12) . . ?
C88 O11 K2 120.9(3) . . ?
C88 O11 C89 111.0(4) . . ?
C89 O11 K2 117.1(3) . . ?
C90 O12 K2 114.4(2) . . ?
C90 O12 C91 111.1(3) . . ?
C91 O12 K2 115.3(3) . . ?
C94 O13 K2 122.1(2) . . ?
C94 O13 C95 113.4(3) . . ?
C95 O13 K2 113.1(2) . . ?
C96 O14 K2 121.6(3) . . ?
C96 O14 C97 111.0(4) . . ?
C97 O14 K2 118.2(3) . . ?
C100 O15 K2 117.2(3) . . ?
C101 O15 K2 116.4(3) . . ?
C101 O15 C100 109.8(4) . . ?
C102 O16 K2 118.3(3) . . ?
C103 O16 K2 120.9(3) . . ?
C103 O16 C102 112.6(4) . . ?
C87 N7 K2 104.7(3) . . ?
C87 N7 C93 111.7(3) . . ?
C87 N7 C99 111.7(4) . . ?
C93 N7 K2 106.3(3) . . ?
C99 N7 K2 112.5(3) . . ?
C99 N7 C93 109.7(4) . . ?
C92 N8 K2 108.1(3) . . ?
C92 N8 C98 109.2(4) . . ?
C92 N8 C104 113.2(4) . . ?
C98 N8 K2 111.2(3) . . ?
C104 N8 K2 105.5(3) . . ?
C104 N8 C98 109.6(4) . . ?
N7 C87 H87A 108.8 . . ?
N7 C87 H87B 108.8 . . ?
N7 C87 C88 113.7(4) . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
O11 C88 C87 109.3(4) . . ?
O11 C88 H88A 109.8 . . ?
O11 C88 H88B 109.8 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
O11 C89 H89A 109.7 . . ?
O11 C89 H89B 109.7 . . ?
O11 C89 C90 109.7(4) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
O12 C90 C89 110.5(3) . . ?
O12 C90 H90A 109.6 . . ?
O12 C90 H90B 109.6 . . ?
C89 C90 H90A 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
O12 C91 H91A 109.5 . . ?
O12 C91 H91B 109.5 . . ?
O12 C91 C92 110.9(4) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
N8 C92 C91 113.9(4) . . ?
N8 C92 H92A 108.8 . . ?
N8 C92 H92B 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
N7 C93 H93A 108.8 . . ?
N7 C93 H93B 108.8 . . ?
N7 C93 C94 113.9(4) . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 H93A 108.8 . . ?
C94 C93 H93B 108.8 . . ?
O13 C94 C93 109.2(3) . . ?
O13 C94 H94A 109.8 . . ?
O13 C94 H94B 109.8 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
O13 C95 H95A 109.8 . . ?
O13 C95 H95B 109.8 . . ?
O13 C95 C96 109.6(4) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.8 . . ?
C96 C95 H95B 109.8 . . ?
O14 C96 C95 109.4(4) . . ?
O14 C96 H96A 109.8 . . ?
O14 C96 H96B 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
O14 C97 H97A 109.9 . . ?
O14 C97 H97B 109.9 . . ?
O14 C97 C98 109.1(4) . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 H97A 109.9 . . ?
C98 C97 H97B 109.9 . . ?
N8 C98 C97 113.0(4) . . ?
N8 C98 H98A 109.0 . . ?
N8 C98 H98B 109.0 . . ?
C97 C98 H98A 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
N7 C99 H99A 108.7 . . ?
N7 C99 H99B 108.7 . . ?
N7 C99 C100 114.1(4) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.7 . . ?
C100 C99 H99B 108.7 . . ?
O15 C100 C99 108.3(4) . . ?
O15 C100 H10D 110.0 . . ?
O15 C100 H10E 110.0 . . ?
C99 C100 H10D 110.0 . . ?
C99 C100 H10E 110.0 . . ?
H10D C100 H10E 108.4 . . ?
O15 C101 H10F 109.7 . . ?
O15 C101 H10G 109.7 . . ?
O15 C101 C102 109.7(4) . . ?
H10F C101 H10G 108.2 . . ?
C102 C101 H10F 109.7 . . ?
C102 C101 H10G 109.7 . . ?
O16 C102 C101 110.1(4) . . ?
O16 C102 H10H 109.6 . . ?
O16 C102 H10I 109.6 . . ?
C101 C102 H10H 109.6 . . ?
C101 C102 H10I 109.6 . . ?
H10H C102 H10I 108.2 . . ?
O16 C103 H10J 109.7 . . ?
O16 C103 H10K 109.7 . . ?
O16 C103 C104 109.9(4) . . ?
H10J C103 H10K 108.2 . . ?
C104 C103 H10J 109.7 . . ?
C104 C103 H10K 109.7 . . ?
N8 C104 C103 113.9(4) . . ?
N8 C104 H10L 108.8 . . ?
N8 C104 H10M 108.8 . . ?
C103 C104 H10L 108.8 . . ?
C103 C104 H10M 108.8 . . ?
H10L C104 H10M 107.7 . . ?

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
Bi1 O1 C1 C2 179.1(3) . . . . ?
Bi1 O1 C1 C6 -1.1(4) . . . . ?
Bi1 O2 C22 C21 12.4(4) . . . . ?
Bi1 O2 C22 C23 -167.7(3) . . . . ?
Bi1 N1 C6 C1 1.1(4) . . . . ?
Bi1 N1 C6 C5 -177.5(3) . . . . ?
Bi1 N1 C15 C16 -158.5(3) . . . . ?
Bi1 N1 C15 C20 17.7(4) . . . . ?
Bi1 N2 C20 C15 -19.4(4) . . . . ?
Bi1 N2 C20 C19 156.1(3) . . . . ?
Bi1 N2 C21 C22 -11.2(4) . . . . ?
Bi1 N2 C21 C26 167.6(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
O1 C1 C2 C11 0.5(5) . . . . ?
O1 C1 C6 N1 0.0(5) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O2 C22 C23 C24 -178.9(4) . . . . ?
O2 C22 C23 C31 0.1(6) . . . . ?
N1 C15 C16 C17 177.2(4) . . . . ?
N1 C15 C20 N2 0.9(5) . . . . ?
N1 C15 C20 C19 -174.9(3) . . . . ?
N2 C21 C22 O2 -0.5(5) . . . . ?
N2 C21 C22 C23 179.5(3) . . . . ?
N2 C21 C26 C25 179.5(4) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C11 C12 59.3(4) . . . . ?
C1 C2 C11 C13 178.7(4) . . . . ?
C1 C2 C11 C14 -61.9(5) . . . . ?
C2 C1 C6 N1 179.8(3) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C2 C3 C4 C7 -179.2(3) . . . . ?
C3 C2 C11 C12 -120.3(4) . . . . ?
C3 C2 C11 C13 -0.9(5) . . . . ?
C3 C2 C11 C14 118.5(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C7 C8 -51.7(5) . . . . ?
C3 C4 C7 C9 -171.5(4) . . . . ?
C3 C4 C7 C10 68.4(5) . . . . ?
C4 C5 C6 N1 179.6(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C5 C4 C7 C8 131.4(4) . . . . ?
C5 C4 C7 C9 11.5(6) . . . . ?
C5 C4 C7 C10 -108.6(5) . . . . ?
C6 N1 C15 C16 56.1(6) . . . . ?
C6 N1 C15 C20 -127.6(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C2 C11 -179.4(3) . . . . ?
C7 C4 C5 C6 177.7(3) . . . . ?
C11 C2 C3 C4 -178.8(3) . . . . ?
C15 N1 C6 C1 146.4(4) . . . . ?
C15 N1 C6 C5 -32.2(6) . . . . ?
C15 C16 C17 C18 -2.3(7) . . . . ?
C16 C15 C20 N2 177.4(3) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 N2 -178.5(4) . . . . ?
C18 C19 C20 C15 -3.0(6) . . . . ?
C20 N2 C21 C22 -159.9(3) . . . . ?
C20 N2 C21 C26 18.8(6) . . . . ?
C20 C15 C16 C17 1.1(6) . . . . ?
C21 N2 C20 C15 129.5(4) . . . . ?
C21 N2 C20 C19 -55.0(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C31 -179.9(4) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C22 C23 C31 C32 59.7(5) . . . . ?
C22 C23 C31 C33 178.7(4) . . . . ?
C22 C23 C31 C34 -60.4(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C27 178.7(4) . . . . ?
C24 C23 C31 C32 -121.4(4) . . . . ?
C24 C23 C31 C33 -2.4(6) . . . . ?
C24 C23 C31 C34 118.6(4) . . . . ?
C24 C25 C26 C21 1.1(6) . . . . ?
C24 C25 C27 C28 -61.2(5) . . . . ?
C24 C25 C27 C29 58.2(5) . . . . ?
C24 C25 C27 C30 179.0(4) . . . . ?
C26 C21 C22 O2 -179.3(3) . . . . ?
C26 C21 C22 C23 0.7(5) . . . . ?
C26 C25 C27 C28 116.6(4) . . . . ?
C26 C25 C27 C29 -124.0(5) . . . . ?
C26 C25 C27 C30 -3.2(6) . . . . ?
C27 C25 C26 C21 -176.7(4) . . . . ?
C31 C23 C24 C25 179.2(4) . . . . ?
Bi2 O3 C35 C36 12.4(4) . . . . ?
Bi2 O3 C35 C40 -166.5(3) . . . . ?
Bi2 O4 C56 C55 -3.5(4) . . . . ?
Bi2 O4 C56 C57 177.2(3) . . . . ?
Bi2 N3 C36 C35 -10.0(4) . . . . ?
Bi2 N3 C36 C37 166.1(3) . . . . ?
Bi2 N3 C49 C50 156.8(3) . . . . ?
Bi2 N3 C49 C54 -20.1(4) . . . . ?
Bi2 N4 C54 C49 19.9(4) . . . . ?
Bi2 N4 C54 C53 -157.1(3) . . . . ?
Bi2 N4 C55 C56 2.5(4) . . . . ?
Bi2 N4 C55 C60 -175.2(3) . . . . ?
O3 C35 C36 N3 -1.4(5) . . . . ?
O3 C35 C36 C37 -177.7(4) . . . . ?
O3 C35 C40 C39 177.6(4) . . . . ?
O3 C35 C40 C41 -3.3(6) . . . . ?
O4 C56 C57 C58 179.0(3) . . . . ?
O4 C56 C57 C65 -0.7(5) . . . . ?
N3 C36 C37 C38 -175.7(4) . . . . ?
N3 C49 C50 C51 -179.5(4) . . . . ?
N3 C49 C54 N4 0.2(5) . . . . ?
N3 C49 C54 C53 177.3(3) . . . . ?
N4 C55 C56 O4 0.7(5) . . . . ?
N4 C55 C56 C57 180.0(3) . . . . ?
N4 C55 C60 C59 -180.0(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C40 C41 C42 60.1(5) . . . . ?
C35 C40 C41 C43 -179.8(5) . . . . ?
C35 C40 C41 C44 -59.8(5) . . . . ?
C36 N3 C49 C50 -60.7(6) . . . . ?
C36 N3 C49 C54 122.3(4) . . . . ?
C36 C35 C40 C39 -1.3(6) . . . . ?
C36 C35 C40 C41 177.8(4) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C36 C37 C38 C45 176.5(4) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C37 C38 C45 C46 -111.5(5) . . . . ?
C37 C38 C45 C47 128.2(5) . . . . ?
C37 C38 C45 C48 8.2(6) . . . . ?
C38 C39 C40 C35 0.1(6) . . . . ?
C38 C39 C40 C41 -179.1(4) . . . . ?
C39 C38 C45 C46 66.5(5) . . . . ?
C39 C38 C45 C47 -53.8(6) . . . . ?
C39 C38 C45 C48 -173.8(4) . . . . ?
C39 C40 C41 C42 -120.8(4) . . . . ?
C39 C40 C41 C43 -0.7(6) . . . . ?
C39 C40 C41 C44 119.4(4) . . . . ?
C40 C35 C36 N3 177.5(4) . . . . ?
C40 C35 C36 C37 1.2(6) . . . . ?
C45 C38 C39 C40 -176.7(4) . . . . ?
C49 N3 C36 C35 -151.8(4) . . . . ?
C49 N3 C36 C37 24.3(6) . . . . ?
C49 C50 C51 C52 2.2(7) . . . . ?
C50 C49 C54 N4 -176.9(4) . . . . ?
C50 C49 C54 C53 0.2(5) . . . . ?
C50 C51 C52 C53 0.8(7) . . . . ?
C51 C52 C53 C54 -3.2(6) . . . . ?
C52 C53 C54 N4 179.5(4) . . . . ?
C52 C53 C54 C49 2.7(6) . . . . ?
C54 N4 C55 C56 155.1(3) . . . . ?
C54 N4 C55 C60 -22.6(6) . . . . ?
C54 C49 C50 C51 -2.6(6) . . . . ?
C55 N4 C54 C49 -133.6(4) . . . . ?
C55 N4 C54 C53 49.4(5) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C55 C56 C57 C65 180.0(3) . . . . ?
C56 C55 C60 C59 2.5(5) . . . . ?
C56 C57 C58 C59 2.7(6) . . . . ?
C56 C57 C65 C66 -180.0(4) . . . . ?
C56 C57 C65 C67 -60.1(5) . . . . ?
C56 C57 C65 C68 60.8(5) . . . . ?
C57 C58 C59 C60 -2.4(6) . . . . ?
C57 C58 C59 C61 178.8(4) . . . . ?
C58 C57 C65 C66 0.3(6) . . . . ?
C58 C57 C65 C67 120.2(4) . . . . ?
C58 C57 C65 C68 -118.9(4) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
C58 C59 C61 C62 119.5(4) . . . . ?
C58 C59 C61 C63 -121.2(4) . . . . ?
C58 C59 C61 C64 -0.2(6) . . . . ?
C60 C55 C56 O4 178.5(3) . . . . ?
C60 C55 C56 C57 -2.1(5) . . . . ?
C60 C59 C61 C62 -59.3(5) . . . . ?
C60 C59 C61 C63 60.1(5) . . . . ?
C60 C59 C61 C64 -179.0(4) . . . . ?
C61 C59 C60 C55 178.6(3) . . . . ?
C65 C57 C58 C59 -177.6(4) . . . . ?
Bi3 O3 C35 C36 21.1(6) . . . . ?
Bi3 O3 C35 C40 -157.7(5) . . . . ?
Bi3 O4 C56 C55 -11.2(6) . . . . ?
Bi3 O4 C56 C57 169.5(5) . . . . ?
Bi3 N3 C36 C35 -16.4(5) . . . . ?
Bi3 N3 C36 C37 159.7(4) . . . . ?
Bi3 N3 C49 C50 166.1(5) . . . . ?
Bi3 N3 C49 C54 -10.9(6) . . . . ?
Bi3 N4 C54 C49 11.0(6) . . . . ?
Bi3 N4 C54 C53 -165.9(5) . . . . ?
Bi3 N4 C55 C56 8.8(5) . . . . ?
Bi3 N4 C55 C60 -168.9(4) . . . . ?
Bi4 O1 C1 C2 -176.0(3) . . . . ?
Bi4 O1 C1 C6 3.8(4) . . . . ?
Bi4 O2 C22 C21 5.6(4) . . . . ?
Bi4 O2 C22 C23 -174.4(3) . . . . ?
Bi4 N1 C6 C1 -4.7(5) . . . . ?
Bi4 N1 C6 C5 176.6(3) . . . . ?
Bi4 N1 C15 C16 -149.2(4) . . . . ?
Bi4 N1 C15 C20 27.0(4) . . . . ?
Bi4 N2 C20 C15 -27.9(4) . . . . ?
Bi4 N2 C20 C19 147.5(4) . . . . ?
Bi4 N2 C21 C22 -6.3(5) . . . . ?
Bi4 N2 C21 C26 172.4(4) . . . . ?
K1 O5 C70 C69 52.6(5) . . . . ?
K1 O5 C71 C72 -51.1(5) . . . . ?
K1 O6 C72 C71 -37.3(5) . . . . ?
K1 O6 C73 C74 46.6(6) . . . . ?
K1 O7 C82 C81 45.8(6) . . . . ?
K1 O7 C83 C84 -46.3(6) . . . . ?
K1 O8 C84 C83 -36.4(7) . . . . ?
K1 O8 C85 C86 46.6(6) . . . . ?
K1 O9 C76 C75 54.7(5) . . . . ?
K1 O9 C77 C78 -38.2(7) . . . . ?
K1 O10 C78 C77 -46.5(6) . . . . ?
K1 O10 C79 C80 50.2(6) . . . . ?
K1 N5 C69 C70 43.3(5) . . . . ?
K1 N5 C75 C76 42.6(6) . . . . ?
K1 N5 C81 C82 38.8(6) . . . . ?
K1 N6 C74 C73 45.6(7) . . . . ?
K1 N6 C80 C79 48.2(5) . . . . ?
K1 N6 C86 C85 35.1(7) . . . . ?
O5 C71 C72 O6 59.0(6) . . . . ?
O6 C73 C74 N6 -61.1(7) . . . . ?
O7 C83 C84 O8 55.9(7) . . . . ?
O8 C85 C86 N6 -55.4(8) . . . . ?
O9 C77 C78 O10 55.6(7) . . . . ?
O10 C79 C80 N6 -68.0(6) . . . . ?
N5 C69 C70 O5 -67.8(6) . . . . ?
N5 C75 C76 O9 -65.9(7) . . . . ?
N5 C81 C82 O7 -59.4(7) . . . . ?
C69 N5 C75 C76 159.7(5) . . . . ?
C69 N5 C81 C82 -77.9(6) . . . . ?
C70 O5 C71 C72 177.9(4) . . . . ?
C71 O5 C70 C69 -175.6(5) . . . . ?
C72 O6 C73 C74 -168.3(5) . . . . ?
C73 O6 C72 C71 176.7(5) . . . . ?
C74 N6 C80 C79 -73.7(6) . . . . ?
C74 N6 C86 C85 163.2(6) . . . . ?
C75 N5 C69 C70 -76.5(6) . . . . ?
C75 N5 C81 C82 163.6(5) . . . . ?
C76 O9 C77 C78 -176.6(5) . . . . ?
C77 O9 C76 C75 -166.2(5) . . . . ?
C78 O10 C79 C80 -170.9(5) . . . . ?
C79 O10 C78 C77 174.6(5) . . . . ?
C80 N6 C74 C73 163.4(6) . . . . ?
C80 N6 C86 C85 -81.0(6) . . . . ?
C81 N5 C69 C70 163.1(5) . . . . ?
C81 N5 C75 C76 -82.5(6) . . . . ?
C82 O7 C83 C84 178.1(5) . . . . ?
C83 O7 C82 C81 -179.4(5) . . . . ?
C84 O8 C85 C86 -166.8(6) . . . . ?
C85 O8 C84 C83 177.8(5) . . . . ?
C86 N6 C74 C73 -81.8(7) . . . . ?
C86 N6 C80 C79 167.9(5) . . . . ?
K2 O11 C88 C87 -28.8(6) . . . . ?
K2 O11 C89 C90 43.9(4) . . . . ?
K2 O12 C90 C89 45.1(4) . . . . ?
K2 O12 C91 C92 -40.3(4) . . . . ?
K2 O13 C94 C93 -19.6(5) . . . . ?
K2 O13 C95 C96 55.9(5) . . . . ?
K2 O14 C96 C95 30.0(5) . . . . ?
K2 O14 C97 C98 -40.8(5) . . . . ?
K2 O15 C100 C99 -42.7(5) . . . . ?
K2 O15 C101 C102 38.0(5) . . . . ?
K2 O16 C102 C101 51.7(5) . . . . ?
K2 O16 C103 C104 -18.4(5) . . . . ?
K2 N7 C87 C88 -57.1(5) . . . . ?
K2 N7 C93 C94 -59.3(4) . . . . ?
K2 N7 C99 C100 -48.1(5) . . . . ?
K2 N8 C92 C91 -49.9(4) . . . . ?
K2 N8 C98 C97 -47.0(5) . . . . ?
K2 N8 C104 C103 -58.8(4) . . . . ?
O11 C89 C90 O12 -59.0(5) . . . . ?
O12 C91 C92 N8 63.3(5) . . . . ?
O13 C95 C96 O14 -56.0(5) . . . . ?
O14 C97 C98 N8 59.2(5) . . . . ?
O15 C101 C102 O16 -57.9(6) . . . . ?
O16 C103 C104 N8 54.1(6) . . . . ?
N7 C87 C88 O11 60.5(6) . . . . ?
N7 C93 C94 O13 54.5(5) . . . . ?
N7 C99 C100 O15 61.3(5) . . . . ?
C87 N7 C93 C94 54.3(5) . . . . ?
C87 N7 C99 C100 -165.4(4) . . . . ?
C88 O11 C89 C90 -171.6(4) . . . . ?
C89 O11 C88 C87 -171.8(4) . . . . ?
C90 O12 C91 C92 -172.6(4) . . . . ?
C91 O12 C90 C89 177.8(4) . . . . ?
C92 N8 C98 C97 -166.2(4) . . . . ?
C92 N8 C104 C103 59.2(5) . . . . ?
C93 N7 C87 C88 -171.7(4) . . . . ?
C93 N7 C99 C100 70.1(5) . . . . ?
C94 O13 C95 C96 -159.5(4) . . . . ?
C95 O13 C94 C93 -160.6(4) . . . . ?
C96 O14 C97 C98 171.7(4) . . . . ?
C97 O14 C96 C95 176.2(4) . . . . ?
C98 N8 C92 C91 71.3(5) . . . . ?
C98 N8 C104 C103 -178.7(4) . . . . ?
C99 N7 C87 C88 64.9(5) . . . . ?
C99 N7 C93 C94 178.7(4) . . . . ?
C100 O15 C101 C102 174.1(4) . . . . ?
C101 O15 C100 C99 -178.5(4) . . . . ?
C102 O16 C103 C104 -166.3(4) . . . . ?
C103 O16 C102 C101 -159.5(4) . . . . ?
C104 N8 C92 C91 -166.3(4) . . . . ?
C104 N8 C98 C97 69.2(5) . . . . ?

