# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_KR1185_AmHa_a
_database_code_depnum_ccdc_archive 'CCDC 2504723'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Julius Maximilians University of Wuerzburg, Institute of inorganic Chemistry
Germany
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6h (K.Radacki, 2005-25)'
_audit_creation_date             2025-06-13
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C50 H24 N4 O2, C H4 O'
_chemical_formula_sum            'C51 H28 N4 O3'
_chemical_formula_weight         744.77
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   15.5474(5)
_cell_length_b                   16.0304(6)
_cell_length_c                   13.9909(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.293(3)
_cell_angle_gamma                90
_cell_volume                     3379.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4673
_cell_measurement_theta_min      2.9120
_cell_measurement_theta_max      68.4890

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.44.111a (Rigaku Oxford Diffraction, 2025) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at RT from saturated solution in dichlormethane and 
 methanol. For data collection the crystal was immersed in a film of 
 perfluoropolyether oil, mounted on a polyimide loop and transferred to 
 stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0032
0 0 -1 0.0065
-1 1 0 0.0252
1 -1 0 0.0371
-1 -1 0 0.0358
1 1 0 0.0276

_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.993
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    7.00    --   58.82 -95.00 120.00   52
  2  ω     17.00  50.00   0.50    7.00    --   58.82 -95.00-150.00   66
  3  ω    -64.00 -38.00   0.50    7.00    --  -60.42 -15.00 120.00   52
  4  ω   -111.00 -85.00   0.50    7.00    --  -60.42 -15.00 120.00   52
  5  ω    -97.00 -31.00   0.50    7.00    --  -69.91 126.00-120.00  132
  6  ω   -113.00 -87.00   0.50    7.00    --  -69.91 -15.00   0.00   52
  7  ω    -64.00 -34.00   0.50    7.00    --  -69.91 -15.00   0.00   60
  8  ω     30.00  55.00   0.50    7.00    --   71.51 -95.00  30.00   50
  9  ω     35.00  61.00   0.50    7.00    --   71.51 -95.00  60.00   52
 10  ω   -121.00 -41.00   0.50    7.00    --  -76.44 -15.00 -60.00  160
 11  ω    -78.00 -29.00   0.50    7.00    --  -76.44 112.00  60.00   98
 12  ω   -123.00 -51.00   0.50    7.00    --  -76.44 -15.00  90.00  144
 13  ω     39.00  85.00   0.50    7.00    --   77.00 -95.00   0.00   92
 14  ω     56.00  89.00   0.50    7.00    --   84.80-112.00  60.00   66
 15  ω     56.00  91.00   0.50    7.00    --   84.80 -95.00 120.00   70
 16  ω    105.00 135.00   0.50    7.00    --   84.80  15.00   0.00   60
 17  ω     49.00 135.00   0.50    7.00    --   84.80  15.00 -90.00  172
 18  ω     48.00  74.00   0.50    7.00    --   84.80  15.00   0.00   52
 19  ω     42.00  81.00   0.50    7.00    --   84.80 -95.00 -60.00   78
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0016346000
_diffrn_orient_matrix_UB_12      -0.0852215000
_diffrn_orient_matrix_UB_13      -0.0504010000
_diffrn_orient_matrix_UB_21      -0.0968012000
_diffrn_orient_matrix_UB_22      -0.0153599000
_diffrn_orient_matrix_UB_23      0.0039678000
_diffrn_orient_matrix_UB_31      -0.0328934000
_diffrn_orient_matrix_UB_32      0.0414587000
_diffrn_orient_matrix_UB_33      -0.1019319000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            21013
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         75.472
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6625
_reflns_number_gt                4331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))
;
_computing_cell_refinement       'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0773P)²+0.2073P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6625
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.049
_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
C1_1 C 0.07689(14) 0.58591(15) 0.55269(15) 0.0298(5) Uani 1 1 d . . . . .
H1_1 H 0.069130 0.527148 0.553441 0.036 Uiso 1 1 calc R U . . .
C2_1 C 0.00363(14) 0.63718(15) 0.53919(16) 0.0325(5) Uani 1 1 d . . . . .
H2_1 H -0.053847 0.613444 0.529707 0.039 Uiso 1 1 calc R U . . .
C3_1 C 0.01342(14) 0.72358(15) 0.53937(16) 0.0318(5) Uani 1 1 d . . . . .
H3_1 H -0.036684 0.758702 0.534595 0.038 Uiso 1 1 calc R U . . .
C4_1 C 0.09621(13) 0.75799(15) 0.54651(16) 0.0294(5) Uani 1 1 d . . . . .
C5_1 C 0.17190(13) 0.70609(15) 0.55539(15) 0.0285(5) Uani 1 1 d . . . . .
C6_1 C 0.25559(13) 0.74061(15) 0.55053(16) 0.0298(5) Uani 1 1 d . . . . .
C7_1 C 0.32391(14) 0.68862(15) 0.54526(16) 0.0317(5) Uani 1 1 d . . . . .
H7_1 H 0.376570 0.711411 0.533016 0.038 Uiso 1 1 calc R U . . .
C8_1 C 0.31755(14) 0.60106(16) 0.55779(16) 0.0319(5) Uani 1 1 d . . . . .
C9_1 C 0.38779(15) 0.54702(17) 0.54787(17) 0.0365(6) Uani 1 1 d . . . . .
H9_1 H 0.439671 0.569620 0.533487 0.044 Uiso 1 1 calc R U . . .
C10_1 C 0.38059(15) 0.46338(17) 0.55897(17) 0.0386(6) Uani 1 1 d . . . . .
H10_1 H 0.423004 0.427209 0.542198 0.046 Uiso 1 1 calc R U . . .
C11_1 C 0.31074(14) 0.42922(16) 0.59518(17) 0.0334(5) Uani 1 1 d . . . . .
C12_1 C 0.30533(16) 0.34166(17) 0.61127(18) 0.0398(6) Uani 1 1 d . . . . .
H12_1 H 0.347830 0.305279 0.595022 0.048 Uiso 1 1 calc R U . . .
C13_1 C 0.24024(15) 0.30982(17) 0.64948(17) 0.0386(6) Uani 1 1 d . . . . .
H13_1 H 0.232441 0.251096 0.650961 0.046 Uiso 1 1 calc R U . . .
C14_1 C 0.18330(14) 0.36332(16) 0.68748(17) 0.0340(6) Uani 1 1 d . . . . .
C15_1 C 0.11609(15) 0.33030(17) 0.73010(18) 0.0378(6) Uani 1 1 d . . . . .
H15_1 H 0.109757 0.271598 0.734703 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.06118(15) 0.38177(16) 0.76410(17) 0.0366(6) Uani 1 1 d . . . . .
H16_1 H 0.011856 0.359147 0.783997 0.044 Uiso 1 1 calc R U . . .
C17_1 C 0.07662(14) 0.46961(16) 0.77035(16) 0.0327(5) Uani 1 1 d . . . . .
C18_1 C 0.01879(14) 0.52412(16) 0.80515(17) 0.0338(5) Uani 1 1 d . . . . .
H18_1 H -0.030992 0.501949 0.824519 0.041 Uiso 1 1 calc R U . . .
C19_1 C 0.03417(14) 0.60738(15) 0.81088(16) 0.0323(5) Uani 1 1 d . . . . .
H19_1 H -0.009789 0.643958 0.823580 0.039 Uiso 1 1 calc R U . . .
C20_1 C 0.11535(13) 0.64057(15) 0.79809(15) 0.0287(5) Uani 1 1 d . . . . .
C21_1 C 0.13391(13) 0.72736(15) 0.80868(15) 0.0294(5) Uani 1 1 d . . . . .
H21_1 H 0.089677 0.764014 0.820587 0.035 Uiso 1 1 calc R U . . .
C22_1 C 0.21347(14) 0.75939(15) 0.80220(15) 0.0291(5) Uani 1 1 d . . . . .
C23_1 C 0.28464(13) 0.70381(15) 0.79734(16) 0.0301(5) Uani 1 1 d . . . . .
C24_1 C 0.37185(14) 0.73470(16) 0.80685(16) 0.0330(5) Uani 1 1 d . . . . .
C25_1 C 0.44222(15) 0.68014(17) 0.81497(17) 0.0381(6) Uani 1 1 d . . . . .
H25_1 H 0.500466 0.701133 0.821054 0.046 Uiso 1 1 calc R U . . .
C26_1 C 0.42762(14) 0.59451(17) 0.81422(17) 0.0376(6) Uani 1 1 d . . . . .
H26_1 H 0.476407 0.557233 0.822454 0.045 Uiso 1 1 calc R U . . .
C27_1 C 0.34307(14) 0.56334(16) 0.80166(16) 0.0329(5) Uani 1 1 d . . . . .
H27_1 H 0.334431 0.504678 0.801847 0.039 Uiso 1 1 calc R U . . .
C28_1 C 0.26859(14) 0.61707(15) 0.78844(15) 0.0302(5) Uani 1 1 d . . . . .
C29_1 C 0.17875(14) 0.58618(15) 0.77448(16) 0.0287(5) Uani 1 1 d . . . . .
C30_1 C 0.15149(13) 0.50282(15) 0.74286(16) 0.0290(5) Uani 1 1 d . . . . .
C31_1 C 0.19368(13) 0.45088(15) 0.68272(16) 0.0304(5) Uani 1 1 d . . . . .
C32_1 C 0.24643(14) 0.48297(15) 0.61876(16) 0.0307(5) Uani 1 1 d . . . . .
C33_1 C 0.24173(14) 0.56689(15) 0.58176(16) 0.0297(5) Uani 1 1 d . . . . .
C34_1 C 0.16331(13) 0.61897(15) 0.56544(15) 0.0286(5) Uani 1 1 d . . . . .
C35_1 C 0.10404(14) 0.84968(16) 0.54521(16) 0.0318(5) Uani 1 1 d . . . . .
N36_1 N 0.18810(11) 0.88003(12) 0.54416(13) 0.0309(4) Uani 1 1 d . . . . .
C37_1 C 0.21411(14) 0.96299(15) 0.53602(16) 0.0314(5) Uani 1 1 d . . . . .
C38_1 C 0.16807(16) 1.03789(16) 0.52755(18) 0.0379(6) Uani 1 1 d . . . . .
H38_1 H 0.107354 1.040499 0.528957 0.045 Uiso 1 1 calc R U . . .
C39_1 C 0.21625(16) 1.10888(16) 0.51687(18) 0.0406(6) Uani 1 1 d . . . . .
H39_1 H 0.187623 1.161669 0.510457 0.049 Uiso 1 1 calc R U . . .
C40_1 C 0.30574(17) 1.10461(17) 0.51534(19) 0.0428(6) Uani 1 1 d . . . . .
H40_1 H 0.336485 1.154693 0.508862 0.051 Uiso 1 1 calc R U . . .
C41_1 C 0.35055(16) 1.02983(16) 0.52295(17) 0.0388(6) Uani 1 1 d . . . . .
H41_1 H 0.411175 1.027465 0.521098 0.047 Uiso 1 1 calc R U . . .
C42_1 C 0.30363(15) 0.95782(16) 0.53347(16) 0.0329(5) Uani 1 1 d . . . . .
N43_1 N 0.33209(11) 0.87466(13) 0.53977(13) 0.0338(5) Uani 1 1 d . . . . .
C44_1 C 0.26274(13) 0.83048(16) 0.54505(16) 0.0296(5) Uani 1 1 d . . . . .
O45_1 O 0.04330(10) 0.89789(10) 0.54565(12) 0.0368(4) Uani 1 1 d . . . . .
C46_1 C 0.38999(15) 0.82528(17) 0.81038(18) 0.0377(6) Uani 1 1 d . . . . .
N47_1 N 0.31536(12) 0.87625(13) 0.80246(14) 0.0330(5) Uani 1 1 d . . . . .
C48_1 C 0.31269(15) 0.96397(16) 0.80714(16) 0.0348(6) Uani 1 1 d . . . . .
C49_1 C 0.37594(16) 1.02475(17) 0.80584(17) 0.0406(6) Uani 1 1 d . . . . .
H49_1 H 0.433448 1.011259 0.798452 0.049 Uiso 1 1 calc R U . . .
C50_1 C 0.35012(17) 1.10624(18) 0.81598(19) 0.0452(7) Uani 1 1 d . . . . .
H50_1 H 0.391089 1.150059 0.815216 0.054 Uiso 1 1 calc R U . . .
C51_1 C 0.26570(17) 1.12606(18) 0.82730(18) 0.0435(6) Uani 1 1 d . . . . .
H51_1 H 0.251181 1.182694 0.835810 0.052 Uiso 1 1 calc R U . . .
C52_1 C 0.20309(17) 1.06503(16) 0.82636(18) 0.0406(6) Uani 1 1 d . . . . .
H52_1 H 0.145405 1.078822 0.832945 0.049 Uiso 1 1 calc R U . . .
C53_1 C 0.22706(15) 0.98226(16) 0.81542(16) 0.0342(5) Uani 1 1 d . . . . .
N54_1 N 0.17682(12) 0.90913(12) 0.81359(14) 0.0333(5) Uani 1 1 d . . . . .
C55_1 C 0.23089(14) 0.84837(16) 0.80658(16) 0.0309(5) Uani 1 1 d . . . . .
O56_1 O 0.46277(10) 0.85603(12) 0.81889(14) 0.0507(5) Uani 1 1 d . . . . .
O1_2 O 0.51274(13) 0.82664(15) 0.54284(14) 0.0659(7) Uani 1 1 d . . . . .
H1_2 H 0.459254 0.840307 0.534622 0.16(2) Uiso 1 1 calc R . . . .
C2_2 C 0.55594(18) 0.83345(19) 0.6423(2) 0.0524(7) Uani 1 1 d . . . . .
H2A_2 H 0.620002 0.826744 0.650454 0.079 Uiso 1 1 calc R U . . .
H2B_2 H 0.534272 0.789960 0.679705 0.079 Uiso 1 1 calc R U . . .
H2C_2 H 0.543965 0.888439 0.666773 0.079 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
C1_1 C2_1 1.379(3) . ?
C1_1 C34_1 1.414(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.393(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.381(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.421(3) . ?
C4_1 C35_1 1.475(3) . ?
C5_1 C34_1 1.413(3) . ?
C5_1 C6_1 1.431(3) . ?
C6_1 C7_1 1.366(3) . ?
C6_1 C44_1 1.448(3) . ?
C7_1 C8_1 1.421(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C33_1 1.413(3) . ?
C8_1 C9_1 1.427(3) . ?
C9_1 C10_1 1.358(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.417(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C32_1 1.419(3) . ?
C11_1 C12_1 1.427(3) . ?
C12_1 C13_1 1.356(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.426(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C31_1 1.416(3) . ?
C14_1 C15_1 1.427(3) . ?
C15_1 C16_1 1.355(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.427(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C30_1 1.417(3) . ?
C17_1 C18_1 1.423(3) . ?
C18_1 C19_1 1.355(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.421(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C29_1 1.415(3) . ?
C20_1 C21_1 1.421(3) . ?
C21_1 C22_1 1.363(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.435(3) . ?
C22_1 C55_1 1.450(3) . ?
C23_1 C28_1 1.413(3) . ?
C23_1 C24_1 1.419(3) . ?
C24_1 C25_1 1.383(3) . ?
C24_1 C46_1 1.478(4) . ?
C25_1 C26_1 1.391(3) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.376(3) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.418(3) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.449(3) . ?
C29_1 C30_1 1.438(3) . ?
C30_1 C31_1 1.450(3) . ?
C31_1 C32_1 1.449(3) . ?
C32_1 C33_1 1.437(3) . ?
C33_1 C34_1 1.448(3) . ?
C35_1 O45_1 1.221(3) . ?
C35_1 N36_1 1.398(3) . ?
N36_1 C37_1 1.403(3) . ?
N36_1 C44_1 1.404(3) . ?
C37_1 C38_1 1.388(3) . ?
C37_1 C42_1 1.403(3) . ?
C38_1 C39_1 1.391(3) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.398(3) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.377(4) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.393(3) . ?
C41_1 H41_1 0.9500 . ?
C42_1 N43_1 1.400(3) . ?
N43_1 C44_1 1.307(3) . ?
C46_1 O56_1 1.213(3) . ?
C46_1 N47_1 1.401(3) . ?
N47_1 C55_1 1.402(3) . ?
N47_1 C48_1 1.409(3) . ?
C48_1 C49_1 1.388(3) . ?
C48_1 C53_1 1.396(3) . ?
C49_1 C50_1 1.384(4) . ?
C49_1 H49_1 0.9500 . ?
C50_1 C51_1 1.397(4) . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.378(4) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.397(3) . ?
C52_1 H52_1 0.9500 . ?
C53_1 N54_1 1.405(3) . ?
N54_1 C55_1 1.306(3) . ?
O1_2 C2_2 1.392(3) . ?
O1_2 H1_2 0.8400 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 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
C2_1 C1_1 C34_1 121.4(2) . . ?
C2_1 C1_1 H1_1 119.3 . . ?
C34_1 C1_1 H1_1 119.3 . . ?
C1_1 C2_1 C3_1 120.4(2) . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C3_1 C2_1 H2_1 119.8 . . ?
C4_1 C3_1 C2_1 119.8(2) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 120.6(2) . . ?
C3_1 C4_1 C35_1 118.4(2) . . ?
C5_1 C4_1 C35_1 121.01(19) . . ?
C34_1 C5_1 C4_1 119.38(19) . . ?
C34_1 C5_1 C6_1 119.8(2) . . ?
C4_1 C5_1 C6_1 120.8(2) . . ?
C7_1 C6_1 C5_1 119.7(2) . . ?
C7_1 C6_1 C44_1 122.2(2) . . ?
C5_1 C6_1 C44_1 118.0(2) . . ?
C6_1 C7_1 C8_1 121.1(2) . . ?
C6_1 C7_1 H7_1 119.4 . . ?
C8_1 C7_1 H7_1 119.4 . . ?
C33_1 C8_1 C7_1 120.0(2) . . ?
C33_1 C8_1 C9_1 119.4(2) . . ?
C7_1 C8_1 C9_1 120.6(2) . . ?
C10_1 C9_1 C8_1 120.1(2) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C9_1 C10_1 C11_1 121.0(2) . . ?
C9_1 C10_1 H10_1 119.5 . . ?
C11_1 C10_1 H10_1 119.5 . . ?
C10_1 C11_1 C32_1 119.7(2) . . ?
C10_1 C11_1 C12_1 121.1(2) . . ?
C32_1 C11_1 C12_1 119.2(2) . . ?
C13_1 C12_1 C11_1 120.7(2) . . ?
C13_1 C12_1 H12_1 119.6 . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C12_1 C13_1 C14_1 120.9(2) . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C31_1 C14_1 C13_1 119.3(2) . . ?
C31_1 C14_1 C15_1 119.4(2) . . ?
C13_1 C14_1 C15_1 121.3(2) . . ?
C16_1 C15_1 C14_1 120.7(2) . . ?
C16_1 C15_1 H15_1 119.6 . . ?
C14_1 C15_1 H15_1 119.6 . . ?
C15_1 C16_1 C17_1 120.7(2) . . ?
C15_1 C16_1 H16_1 119.6 . . ?
C17_1 C16_1 H16_1 119.6 . . ?
C30_1 C17_1 C18_1 119.5(2) . . ?
C30_1 C17_1 C16_1 119.4(2) . . ?
C18_1 C17_1 C16_1 121.0(2) . . ?
C19_1 C18_1 C17_1 120.5(2) . . ?
C19_1 C18_1 H18_1 119.7 . . ?
C17_1 C18_1 H18_1 119.7 . . ?
C18_1 C19_1 C20_1 120.7(2) . . ?
C18_1 C19_1 H19_1 119.6 . . ?
C20_1 C19_1 H19_1 119.6 . . ?
C29_1 C20_1 C21_1 119.50(19) . . ?
C29_1 C20_1 C19_1 119.4(2) . . ?
C21_1 C20_1 C19_1 121.1(2) . . ?
C22_1 C21_1 C20_1 121.7(2) . . ?
C22_1 C21_1 H21_1 119.1 . . ?
C20_1 C21_1 H21_1 119.1 . . ?
C21_1 C22_1 C23_1 119.5(2) . . ?
C21_1 C22_1 C55_1 122.1(2) . . ?
C23_1 C22_1 C55_1 118.32(19) . . ?
C28_1 C23_1 C24_1 119.7(2) . . ?
C28_1 C23_1 C22_1 119.58(19) . . ?
C24_1 C23_1 C22_1 120.6(2) . . ?
C25_1 C24_1 C23_1 120.4(2) . . ?
C25_1 C24_1 C46_1 118.6(2) . . ?
C23_1 C24_1 C46_1 121.1(2) . . ?
C24_1 C25_1 C26_1 119.9(2) . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C27_1 C26_1 C25_1 120.5(2) . . ?
C27_1 C26_1 H26_1 119.7 . . ?
C25_1 C26_1 H26_1 119.7 . . ?
C26_1 C27_1 C28_1 121.3(2) . . ?
C26_1 C27_1 H27_1 119.4 . . ?
C28_1 C27_1 H27_1 119.4 . . ?
C23_1 C28_1 C27_1 117.7(2) . . ?
C23_1 C28_1 C29_1 119.4(2) . . ?
C27_1 C28_1 C29_1 122.6(2) . . ?
C20_1 C29_1 C30_1 118.37(19) . . ?
C20_1 C29_1 C28_1 117.5(2) . . ?
C30_1 C29_1 C28_1 124.1(2) . . ?
C17_1 C30_1 C29_1 117.7(2) . . ?
C17_1 C30_1 C31_1 117.5(2) . . ?
C29_1 C30_1 C31_1 124.79(19) . . ?
C14_1 C31_1 C32_1 118.0(2) . . ?
C14_1 C31_1 C30_1 117.9(2) . . ?
C32_1 C31_1 C30_1 124.1(2) . . ?
C11_1 C32_1 C33_1 117.4(2) . . ?
C11_1 C32_1 C31_1 117.8(2) . . ?
C33_1 C32_1 C31_1 124.7(2) . . ?
C8_1 C33_1 C32_1 118.5(2) . . ?
C8_1 C33_1 C34_1 117.3(2) . . ?
C32_1 C33_1 C34_1 124.2(2) . . ?
C5_1 C34_1 C1_1 117.9(2) . . ?
C5_1 C34_1 C33_1 119.26(19) . . ?
C1_1 C34_1 C33_1 122.7(2) . . ?
O45_1 C35_1 N36_1 120.4(2) . . ?
O45_1 C35_1 C4_1 124.3(2) . . ?
N36_1 C35_1 C4_1 115.28(19) . . ?
C35_1 N36_1 C37_1 128.3(2) . . ?
C35_1 N36_1 C44_1 125.2(2) . . ?
C37_1 N36_1 C44_1 106.43(18) . . ?
C38_1 C37_1 N36_1 132.4(2) . . ?
C38_1 C37_1 C42_1 122.9(2) . . ?
N36_1 C37_1 C42_1 104.7(2) . . ?
C37_1 C38_1 C39_1 115.9(2) . . ?
C37_1 C38_1 H38_1 122.0 . . ?
C39_1 C38_1 H38_1 122.0 . . ?
C38_1 C39_1 C40_1 121.7(3) . . ?
C38_1 C39_1 H39_1 119.1 . . ?
C40_1 C39_1 H39_1 119.1 . . ?
C41_1 C40_1 C39_1 121.8(2) . . ?
C41_1 C40_1 H40_1 119.1 . . ?
C39_1 C40_1 H40_1 119.1 . . ?
C40_1 C41_1 C42_1 117.5(2) . . ?
C40_1 C41_1 H41_1 121.3 . . ?
C42_1 C41_1 H41_1 121.3 . . ?
C41_1 C42_1 N43_1 129.1(2) . . ?
C41_1 C42_1 C37_1 120.2(2) . . ?
N43_1 C42_1 C37_1 110.8(2) . . ?
C44_1 N43_1 C42_1 105.49(19) . . ?
N43_1 C44_1 N36_1 112.6(2) . . ?
N43_1 C44_1 C6_1 128.1(2) . . ?
N36_1 C44_1 C6_1 119.29(19) . . ?
O56_1 C46_1 N47_1 120.3(2) . . ?
O56_1 C46_1 C24_1 124.6(2) . . ?
N47_1 C46_1 C24_1 115.02(19) . . ?
C46_1 N47_1 C55_1 125.2(2) . . ?
C46_1 N47_1 C48_1 127.72(19) . . ?
C55_1 N47_1 C48_1 106.12(19) . . ?
C49_1 C48_1 C53_1 123.2(3) . . ?
C49_1 C48_1 N47_1 132.2(2) . . ?
C53_1 C48_1 N47_1 104.7(2) . . ?
C50_1 C49_1 C48_1 115.9(2) . . ?
C50_1 C49_1 H49_1 122.0 . . ?
C48_1 C49_1 H49_1 122.0 . . ?
C49_1 C50_1 C51_1 122.1(2) . . ?
C49_1 C50_1 H50_1 119.0 . . ?
C51_1 C50_1 H50_1 119.0 . . ?
C52_1 C51_1 C50_1 121.2(3) . . ?
C52_1 C51_1 H51_1 119.4 . . ?
C50_1 C51_1 H51_1 119.4 . . ?
C51_1 C52_1 C53_1 117.9(2) . . ?
C51_1 C52_1 H52_1 121.0 . . ?
C53_1 C52_1 H52_1 121.0 . . ?
C48_1 C53_1 C52_1 119.6(2) . . ?
C48_1 C53_1 N54_1 111.1(2) . . ?
C52_1 C53_1 N54_1 129.2(2) . . ?
C55_1 N54_1 C53_1 104.97(19) . . ?
N54_1 C55_1 N47_1 113.1(2) . . ?
N54_1 C55_1 C22_1 128.3(2) . . ?
N47_1 C55_1 C22_1 118.6(2) . . ?
C2_2 O1_2 H1_2 109.5 . . ?
O1_2 C2_2 H2A_2 109.5 . . ?
O1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
O1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?

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
C34_1 C1_1 C2_1 C3_1 -1.0(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 4.3(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(3) . . . . ?
C2_1 C3_1 C4_1 C35_1 179.2(2) . . . . ?
C3_1 C4_1 C5_1 C34_1 -5.4(3) . . . . ?
C35_1 C4_1 C5_1 C34_1 174.3(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 172.2(2) . . . . ?
C35_1 C4_1 C5_1 C6_1 -8.1(3) . . . . ?
C34_1 C5_1 C6_1 C7_1 6.8(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -170.8(2) . . . . ?
C34_1 C5_1 C6_1 C44_1 -177.06(19) . . . . ?
C4_1 C5_1 C6_1 C44_1 5.3(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -8.5(3) . . . . ?
C44_1 C6_1 C7_1 C8_1 175.5(2) . . . . ?
C6_1 C7_1 C8_1 C33_1 -3.7(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 177.3(2) . . . . ?
C33_1 C8_1 C9_1 C10_1 1.6(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -179.3(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -9.8(4) . . . . ?
C9_1 C10_1 C11_1 C32_1 1.0(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 -177.0(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 177.5(2) . . . . ?
C32_1 C11_1 C12_1 C13_1 -0.6(4) . . . . ?
C11_1 C12_1 C13_1 C14_1 -8.9(4) . . . . ?
C12_1 C13_1 C14_1 C31_1 1.7(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 -178.4(2) . . . . ?
C31_1 C14_1 C15_1 C16_1 1.3(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -178.6(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 -8.5(4) . . . . ?
C15_1 C16_1 C17_1 C30_1 -1.5(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 179.4(2) . . . . ?
C30_1 C17_1 C18_1 C19_1 0.9(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 179.9(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 -10.4(3) . . . . ?
C18_1 C19_1 C20_1 C29_1 3.0(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 -176.9(2) . . . . ?
C29_1 C20_1 C21_1 C22_1 -3.8(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 176.2(2) . . . . ?
C20_1 C21_1 C22_1 C23_1 -8.2(3) . . . . ?
C20_1 C21_1 C22_1 C55_1 175.9(2) . . . . ?
C21_1 C22_1 C23_1 C28_1 6.9(3) . . . . ?
C55_1 C22_1 C23_1 C28_1 -177.10(19) . . . . ?
C21_1 C22_1 C23_1 C24_1 -169.6(2) . . . . ?
C55_1 C22_1 C23_1 C24_1 6.4(3) . . . . ?
C28_1 C23_1 C24_1 C25_1 -4.9(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 171.6(2) . . . . ?
C28_1 C23_1 C24_1 C46_1 176.3(2) . . . . ?
C22_1 C23_1 C24_1 C46_1 -7.2(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.3(3) . . . . ?
C46_1 C24_1 C25_1 C26_1 178.5(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 2.5(4) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.5(3) . . . . ?
C24_1 C23_1 C28_1 C27_1 7.6(3) . . . . ?
C22_1 C23_1 C28_1 C27_1 -168.89(19) . . . . ?
C24_1 C23_1 C28_1 C29_1 -177.36(19) . . . . ?
C22_1 C23_1 C28_1 C29_1 6.1(3) . . . . ?
C26_1 C27_1 C28_1 C23_1 -5.5(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 179.6(2) . . . . ?
C21_1 C20_1 C29_1 C30_1 -166.4(2) . . . . ?
C19_1 C20_1 C29_1 C30_1 13.6(3) . . . . ?
C21_1 C20_1 C29_1 C28_1 16.5(3) . . . . ?
C19_1 C20_1 C29_1 C28_1 -163.5(2) . . . . ?
C23_1 C28_1 C29_1 C20_1 -17.6(3) . . . . ?
C27_1 C28_1 C29_1 C20_1 157.1(2) . . . . ?
C23_1 C28_1 C29_1 C30_1 165.5(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 -19.7(3) . . . . ?
C18_1 C17_1 C30_1 C29_1 15.6(3) . . . . ?
C16_1 C17_1 C30_1 C29_1 -163.5(2) . . . . ?
C18_1 C17_1 C30_1 C31_1 -162.9(2) . . . . ?
C16_1 C17_1 C30_1 C31_1 18.0(3) . . . . ?
C20_1 C29_1 C30_1 C17_1 -22.6(3) . . . . ?
C28_1 C29_1 C30_1 C17_1 154.3(2) . . . . ?
C20_1 C29_1 C30_1 C31_1 155.8(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 -27.4(3) . . . . ?
C13_1 C14_1 C31_1 C32_1 14.7(3) . . . . ?
C15_1 C14_1 C31_1 C32_1 -165.2(2) . . . . ?
C13_1 C14_1 C31_1 C30_1 -164.8(2) . . . . ?
C15_1 C14_1 C31_1 C30_1 15.3(3) . . . . ?
C17_1 C30_1 C31_1 C14_1 -24.7(3) . . . . ?
C29_1 C30_1 C31_1 C14_1 156.9(2) . . . . ?
C17_1 C30_1 C31_1 C32_1 155.9(2) . . . . ?
C29_1 C30_1 C31_1 C32_1 -22.5(3) . . . . ?
C10_1 C11_1 C32_1 C33_1 15.5(3) . . . . ?
C12_1 C11_1 C32_1 C33_1 -166.4(2) . . . . ?
C10_1 C11_1 C32_1 C31_1 -161.2(2) . . . . ?
C12_1 C11_1 C32_1 C31_1 16.9(3) . . . . ?
C14_1 C31_1 C32_1 C11_1 -23.8(3) . . . . ?
C30_1 C31_1 C32_1 C11_1 155.6(2) . . . . ?
C14_1 C31_1 C32_1 C33_1 159.8(2) . . . . ?
C30_1 C31_1 C32_1 C33_1 -20.8(3) . . . . ?
C7_1 C8_1 C33_1 C32_1 -164.1(2) . . . . ?
C9_1 C8_1 C33_1 C32_1 15.0(3) . . . . ?
C7_1 C8_1 C33_1 C34_1 17.0(3) . . . . ?
C9_1 C8_1 C33_1 C34_1 -163.9(2) . . . . ?
C11_1 C32_1 C33_1 C8_1 -23.3(3) . . . . ?
C31_1 C32_1 C33_1 C8_1 153.2(2) . . . . ?
C11_1 C32_1 C33_1 C34_1 155.6(2) . . . . ?
C31_1 C32_1 C33_1 C34_1 -28.0(3) . . . . ?
C4_1 C5_1 C34_1 C1_1 8.5(3) . . . . ?
C6_1 C5_1 C34_1 C1_1 -169.15(19) . . . . ?
C4_1 C5_1 C34_1 C33_1 -175.48(19) . . . . ?
C6_1 C5_1 C34_1 C33_1 6.9(3) . . . . ?
C2_1 C1_1 C34_1 C5_1 -5.4(3) . . . . ?
C2_1 C1_1 C34_1 C33_1 178.7(2) . . . . ?
C8_1 C33_1 C34_1 C5_1 -18.5(3) . . . . ?
C32_1 C33_1 C34_1 C5_1 162.7(2) . . . . ?
C8_1 C33_1 C34_1 C1_1 157.3(2) . . . . ?
C32_1 C33_1 C34_1 C1_1 -21.5(3) . . . . ?
C3_1 C4_1 C35_1 O45_1 5.8(3) . . . . ?
C5_1 C4_1 C35_1 O45_1 -173.9(2) . . . . ?
C3_1 C4_1 C35_1 N36_1 -174.74(19) . . . . ?
C5_1 C4_1 C35_1 N36_1 5.6(3) . . . . ?
O45_1 C35_1 N36_1 C37_1 -5.3(3) . . . . ?
C4_1 C35_1 N36_1 C37_1 175.2(2) . . . . ?
O45_1 C35_1 N36_1 C44_1 179.0(2) . . . . ?
C4_1 C35_1 N36_1 C44_1 -0.5(3) . . . . ?
C35_1 N36_1 C37_1 C38_1 0.5(4) . . . . ?
C44_1 N36_1 C37_1 C38_1 176.9(2) . . . . ?
C35_1 N36_1 C37_1 C42_1 -176.9(2) . . . . ?
C44_1 N36_1 C37_1 C42_1 -0.5(2) . . . . ?
N36_1 C37_1 C38_1 C39_1 -177.4(2) . . . . ?
C42_1 C37_1 C38_1 C39_1 -0.4(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.3(4) . . . . ?
C38_1 C39_1 C40_1 C41_1 0.9(4) . . . . ?
C39_1 C40_1 C41_1 C42_1 -0.7(4) . . . . ?
C40_1 C41_1 C42_1 N43_1 177.9(2) . . . . ?
C40_1 C41_1 C42_1 C37_1 0.0(3) . . . . ?
C38_1 C37_1 C42_1 C41_1 0.6(4) . . . . ?
N36_1 C37_1 C42_1 C41_1 178.3(2) . . . . ?
C38_1 C37_1 C42_1 N43_1 -177.7(2) . . . . ?
N36_1 C37_1 C42_1 N43_1 0.0(3) . . . . ?
C41_1 C42_1 N43_1 C44_1 -177.6(2) . . . . ?
C37_1 C42_1 N43_1 C44_1 0.5(3) . . . . ?
C42_1 N43_1 C44_1 N36_1 -0.9(2) . . . . ?
C42_1 N43_1 C44_1 C6_1 178.5(2) . . . . ?
C35_1 N36_1 C44_1 N43_1 177.5(2) . . . . ?
C37_1 N36_1 C44_1 N43_1 1.0(2) . . . . ?
C35_1 N36_1 C44_1 C6_1 -2.0(3) . . . . ?
C37_1 N36_1 C44_1 C6_1 -178.53(19) . . . . ?
C7_1 C6_1 C44_1 N43_1 -3.7(4) . . . . ?
C5_1 C6_1 C44_1 N43_1 -179.7(2) . . . . ?
C7_1 C6_1 C44_1 N36_1 175.68(19) . . . . ?
C5_1 C6_1 C44_1 N36_1 -0.3(3) . . . . ?
C25_1 C24_1 C46_1 O56_1 0.9(4) . . . . ?
C23_1 C24_1 C46_1 O56_1 179.6(2) . . . . ?
C25_1 C24_1 C46_1 N47_1 -179.5(2) . . . . ?
C23_1 C24_1 C46_1 N47_1 -0.8(3) . . . . ?
O56_1 C46_1 N47_1 C55_1 -170.3(2) . . . . ?
C24_1 C46_1 N47_1 C55_1 10.0(3) . . . . ?
O56_1 C46_1 N47_1 C48_1 -2.9(4) . . . . ?
C24_1 C46_1 N47_1 C48_1 177.4(2) . . . . ?
C46_1 N47_1 C48_1 C49_1 10.9(4) . . . . ?
C55_1 N47_1 C48_1 C49_1 -179.8(2) . . . . ?
C46_1 N47_1 C48_1 C53_1 -168.3(2) . . . . ?
C55_1 N47_1 C48_1 C53_1 1.0(2) . . . . ?
C53_1 C48_1 C49_1 C50_1 1.7(4) . . . . ?
N47_1 C48_1 C49_1 C50_1 -177.4(2) . . . . ?
C48_1 C49_1 C50_1 C51_1 0.3(4) . . . . ?
C49_1 C50_1 C51_1 C52_1 -1.7(4) . . . . ?
C50_1 C51_1 C52_1 C53_1 1.1(4) . . . . ?
C49_1 C48_1 C53_1 C52_1 -2.2(4) . . . . ?
N47_1 C48_1 C53_1 C52_1 177.1(2) . . . . ?
C49_1 C48_1 C53_1 N54_1 179.3(2) . . . . ?
N47_1 C48_1 C53_1 N54_1 -1.4(3) . . . . ?
C51_1 C52_1 C53_1 C48_1 0.8(4) . . . . ?
C51_1 C52_1 C53_1 N54_1 179.0(2) . . . . ?
C48_1 C53_1 N54_1 C55_1 1.3(3) . . . . ?
C52_1 C53_1 N54_1 C55_1 -177.0(2) . . . . ?
C53_1 N54_1 C55_1 N47_1 -0.6(2) . . . . ?
C53_1 N54_1 C55_1 C22_1 179.8(2) . . . . ?
C46_1 N47_1 C55_1 N54_1 169.4(2) . . . . ?
C48_1 N47_1 C55_1 N54_1 -0.2(3) . . . . ?
C46_1 N47_1 C55_1 C22_1 -10.9(3) . . . . ?
C48_1 N47_1 C55_1 C22_1 179.43(19) . . . . ?
C21_1 C22_1 C55_1 N54_1 -2.4(4) . . . . ?
C23_1 C22_1 C55_1 N54_1 -178.3(2) . . . . ?
C21_1 C22_1 C55_1 N47_1 178.0(2) . . . . ?
C23_1 C22_1 C55_1 N47_1 2.2(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_KR1160_AmHa
_database_code_depnum_ccdc_archive 'CCDC 2504724'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Julius Maximilians University of Wuerzburg, Institute of inorganic Chemistry
Germany
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-08-30
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C50 H24 N4 O2, C H Cl3'
_chemical_formula_sum            'C51 H25 Cl3 N4 O2'
_chemical_formula_weight         832.10
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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   10.777(18)
_cell_length_b                   26.00(3)
_cell_length_c                   13.44(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.91(6)
_cell_angle_gamma                90
_cell_volume                     3711(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20534
_cell_measurement_theta_min      3.3630
_cell_measurement_theta_max      71.1540
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations on 24 cells obtained from subsets of all reflections. These sets 
 of reflections were based on runs in experiment.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.123a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at RT from saturated solution in chloroform and hexane. 
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.2415
0 -1 1 0.2332
1 0 0 0.0308
-1 0 0 0.0169
0 -1 0 0.0645
0 1 0 0.0369
0 -1 -1 0.2394
0 1 1 0.2357

_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.879
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -118.00 -68.00   0.50    0.20    --  -70.00 -22.00 135.96  100
  2  ω   -100.00 -54.00   0.50    0.20    --  -54.00 -22.00  72.24   92
  3  ω   -124.00 -77.00   0.50    0.20    --  -78.50 -22.00  15.82   94
  4  ω   -121.00 -75.00   0.50    0.20    --  -78.50 -21.00 -45.41   92
  5  ω   -126.00 -78.00   0.50    0.20    --  -78.50 -22.00 -86.27   96
  6  ω   -113.00 -67.00   0.50    0.20    --  -66.00 -22.00-141.02   92
  7  ω   -120.00 -70.00   0.50    0.20    --  -74.00 -21.00 163.07  100
  8  ω    -85.00 -34.00   0.50    0.20    --  -69.45 126.00 -30.00  102
  9  ω    -99.00 -54.00   0.50    0.20    --  -78.50 122.00 -83.00   90
 10  ω    -97.00 -44.00   0.50    0.20    --  -78.50 118.00  23.59  106
 11  ω    -90.00 -26.00   0.50    0.20    --  -69.45 122.00  47.00  128
 12  ω    -79.00 -33.00   0.50    0.20    --  -75.18 122.00  47.00   92
 13  ω    -81.00 -17.00   0.50    0.20    --  -60.08 122.00  47.00  128
 14  ω    -81.00 -35.00   0.50    0.20    --  -75.18 112.00   0.00   92
 15  ω    -96.00 -51.00   0.50    0.20    --  -78.50 116.00  -6.04   90
 16  ω    -95.00 -50.00   0.50    0.20    --  -78.50 114.00 -46.97   90
 17  ω    -87.00 -42.00   0.50    0.20    --  -75.18 112.00-150.00   90
 18  ω     43.00  88.00   0.50    0.20    --   50.00  22.00  31.12   90
 19  ω     17.00  80.00   0.50    0.20    --   58.63-122.00 -32.00  126
 20  ω     20.00  65.00   0.50    0.20    --   58.63-126.00 -30.00   90
 21  ω     35.00  80.00   0.50    0.20    --   76.88-112.00  60.00   90
 22  ω     34.00  98.00   0.50    0.20    --   76.88-122.00 -32.00  128
 23  ω     28.00  92.00   0.50    0.20    --   71.40-122.00 -32.00  128
 24  ω     29.00  75.00   0.50    0.20    --   58.63-126.00-120.00   92
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0173204000
_diffrn_orient_matrix_UB_12      -0.0584344000
_diffrn_orient_matrix_UB_13      -0.0155239000
_diffrn_orient_matrix_UB_21      0.0201702000
_diffrn_orient_matrix_UB_22      -0.0077329000
_diffrn_orient_matrix_UB_23      0.1152870000
_diffrn_orient_matrix_UB_31      -0.1426393000
_diffrn_orient_matrix_UB_32      0.0060145000
_diffrn_orient_matrix_UB_33      -0.0023059000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            35361
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.399
_diffrn_reflns_theta_max         72.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7066
_reflns_number_gt                6598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0567P)²+4.6572P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7066
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.057
_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
C1 C 0.8149(3) 0.49356(10) 0.93562(19) 0.0372(6) Uani 1 1 d . . . . .
H1 H 0.875415 0.519913 0.954648 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8530(3) 0.44318(11) 0.9410(2) 0.0398(6) Uani 1 1 d . . . . .
H2 H 0.939260 0.435163 0.963686 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7759(3) 0.69264(12) 0.9285(2) 0.0507(8) Uani 1 1 d . . . . .
H12 H 0.752408 0.725113 0.951777 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8936(3) 0.68521(11) 0.9111(2) 0.0518(8) Uani 1 1 d . . . . .
H13 H 0.955886 0.710669 0.931929 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9270(3) 0.64004(12) 0.8622(2) 0.0470(7) Uani 1 1 d . . . . .
C15 C 1.0486(3) 0.63364(14) 0.8377(2) 0.0538(8) Uani 1 1 d . . . . .
H15 H 1.108472 0.660634 0.851414 0.065 Uiso 1 1 calc R U . . .
C16 C 1.0803(3) 0.58988(15) 0.7955(2) 0.0549(9) Uani 1 1 d . . . . .
H16 H 1.165366 0.584554 0.787841 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9880(3) 0.55087(13) 0.7615(2) 0.0457(7) Uani 1 1 d . . . . .
C18 C 1.0215(3) 0.50323(14) 0.7229(2) 0.0521(8) Uani 1 1 d . . . . .
H18 H 1.106878 0.497072 0.717251 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9337(3) 0.46586(13) 0.6936(2) 0.0473(7) Uani 1 1 d . . . . .
H19 H 0.959379 0.432128 0.679041 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8030(2) 0.47794(11) 0.68496(19) 0.0380(6) Uani 1 1 d . . . . .
C21 C 0.7094(2) 0.44038(10) 0.65067(18) 0.0351(6) Uani 1 1 d . . . . .
H21 H 0.734994 0.406398 0.637866 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5839(2) 0.45178(9) 0.63563(17) 0.0303(5) Uani 1 1 d . . . . .
C23 C 0.5454(2) 0.50453(9) 0.64237(16) 0.0280(5) Uani 1 1 d . . . . .
C24 C 0.4177(2) 0.51849(9) 0.61201(17) 0.0289(5) Uani 1 1 d . . . . .
C25 C 0.3819(2) 0.56954(9) 0.61006(18) 0.0325(5) Uani 1 1 d . . . . .
H25 H 0.295619 0.578709 0.592119 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4736(3) 0.60761(10) 0.63469(18) 0.0356(6) Uani 1 1 d . . . . .
H26 H 0.449981 0.642827 0.629204 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5974(3) 0.59463(10) 0.66668(18) 0.0348(6) Uani 1 1 d . . . . .
H27 H 0.658043 0.621156 0.683140 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6370(2) 0.54260(10) 0.67581(17) 0.0312(5) Uani 1 1 d . . . . .
C29 C 0.7664(2) 0.52726(10) 0.71129(18) 0.0340(5) Uani 1 1 d . . . . .
C30 C 0.8606(3) 0.56033(11) 0.76893(19) 0.0394(6) Uani 1 1 d . . . . .
C31 C 0.8362(3) 0.60062(11) 0.83663(19) 0.0389(6) Uani 1 1 d . . . . .
C32 C 0.7231(3) 0.60313(10) 0.88051(18) 0.0367(6) Uani 1 1 d . . . . .
C33 C 0.6431(3) 0.55979(9) 0.89104(17) 0.0331(5) Uani 1 1 d . . . . .
C34 C 0.6874(2) 0.50708(10) 0.90235(17) 0.0319(5) Uani 1 1 d . . . . .
C35 C 0.3700(2) 0.43747(9) 0.84976(18) 0.0314(5) Uani 1 1 d . . . . .
C37 C 0.3508(2) 0.34196(9) 0.82540(17) 0.0311(5) Uani 1 1 d . . . . .
C38 C 0.2231(3) 0.33069(10) 0.8066(2) 0.0389(6) Uani 1 1 d . . . . .
H38 H 0.160757 0.356865 0.800337 0.047 Uiso 1 1 calc R U . . .
C39 C 0.1917(3) 0.27893(11) 0.7974(2) 0.0428(6) Uani 1 1 d . . . . .
H39 H 0.105367 0.269323 0.785154 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2834(3) 0.24075(11) 0.8055(2) 0.0474(7) Uani 1 1 d . . . . .
H40 H 0.257845 0.205776 0.798833 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4103(3) 0.25215(11) 0.8231(2) 0.0442(7) Uani 1 1 d . . . . .
H41 H 0.472131 0.225789 0.828099 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4444(3) 0.30402(10) 0.83322(19) 0.0351(6) Uani 1 1 d . . . . .
C44 C 0.5464(2) 0.37480(9) 0.86104(17) 0.0305(5) Uani 1 1 d . . . . .
C46 C 0.4913(2) 0.41008(10) 0.60719(17) 0.0316(5) Uani 1 1 d . . . . .
C48 C 0.2599(2) 0.39751(9) 0.54472(17) 0.0306(5) Uani 1 1 d . . . . .
C49 C 0.2406(3) 0.34476(10) 0.5267(2) 0.0392(6) Uani 1 1 d . . . . .
H49 H 0.307377 0.320571 0.540740 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1191(3) 0.33000(10) 0.4873(2) 0.0430(6) Uani 1 1 d . . . . .
H50 H 0.102221 0.294663 0.472991 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0203(3) 0.36519(11) 0.4679(2) 0.0423(6) Uani 1 1 d . . . . .
H51 H -0.061983 0.353133 0.441281 0.051 Uiso 1 1 calc R U . . .
C52 C 0.0390(3) 0.41743(10) 0.4864(2) 0.0391(6) Uani 1 1 d . . . . .
H52 H -0.028508 0.441360 0.473344 0.047 Uiso 1 1 calc R U . . .
C53 C 0.1607(2) 0.43292(9) 0.52471(18) 0.0327(5) Uani 1 1 d . . . . .
C55 C 0.3271(2) 0.47787(9) 0.57984(17) 0.0295(5) Uani 1 1 d . . . . .
O56 O 0.51765(18) 0.36440(7) 0.60677(13) 0.0385(4) Uani 1 1 d . . . . .
N54 N 0.2062(2) 0.48317(8) 0.54807(15) 0.0329(5) Uani 1 1 d . . . . .
N47 N 0.36688(19) 0.42668(8) 0.58075(15) 0.0303(4) Uani 1 1 d . . . . .
O45 O 0.25662(17) 0.44441(7) 0.83890(15) 0.0407(4) Uani 1 1 d . . . . .
N43 N 0.5658(2) 0.32551(8) 0.85481(16) 0.0353(5) Uani 1 1 d . . . . .
N36 N 0.41882(19) 0.38806(7) 0.84224(15) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.7664(2) 0.40342(10) 0.91329(19) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.794375 0.368777 0.913261 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6403(2) 0.41487(9) 0.88611(17) 0.0304(5) Uani 1 1 d . . . . .
C5 C 0.5978(2) 0.46662(9) 0.88458(17) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.4664(2) 0.47832(9) 0.86981(17) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.4275(2) 0.52773(9) 0.88018(17) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.340649 0.534481 0.879029 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5150(3) 0.56938(9) 0.89272(17) 0.0331(5) Uani 1 1 d . . . . .
C9 C 0.4734(3) 0.62085(10) 0.90617(18) 0.0382(6) Uani 1 1 d . . . . .
H9 H 0.386279 0.627803 0.902945 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5590(3) 0.65986(10) 0.92360(19) 0.0424(7) Uani 1 1 d . . . . .
H10 H 0.533403 0.692668 0.943675 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6858(3) 0.65185(10) 0.91202(19) 0.0417(7) Uani 1 1 d . . . . .
Cl2_1 Cl 0.13550(9) 0.68794(4) 0.30278(13) 0.1030(5) Uani 1 1 d . . . . .
Cl3_1 Cl 0.30498(10) 0.74847(4) 0.44531(7) 0.0714(3) Uani 1 1 d . . . . .
Cl4_1 Cl 0.26178(11) 0.77555(4) 0.23524(7) 0.0752(3) Uani 1 1 d . . . . .
C1_1 C 0.2742(3) 0.72412(12) 0.3212(3) 0.0557(8) Uani 1 1 d . . . . .
H1_1 H 0.345699 0.701511 0.310349 0.067 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
C1 C2 1.371(4) . ?
C1 C34 1.415(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(4) . ?
C2 H2 0.9500 . ?
C12 C13 1.343(5) . ?
C12 C11 1.429(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(5) . ?
C14 C31 1.418(4) . ?
C15 C16 1.342(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.439(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(5) . ?
C17 C30 1.416(5) . ?
C18 C19 1.366(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.428(4) . ?
C19 H19 0.9500 . ?
C20 C29 1.405(4) . ?
C20 C21 1.422(4) . ?
C21 C22 1.366(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.440(4) . ?
C22 C46 1.478(4) . ?
C23 C24 1.414(4) . ?
C23 C28 1.415(4) . ?
C24 C25 1.382(4) . ?
C24 C55 1.453(4) . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.450(4) . ?
C29 C30 1.449(4) . ?
C30 C31 1.441(4) . ?
C31 C32 1.444(4) . ?
C32 C11 1.416(4) . ?
C32 C33 1.441(4) . ?
C33 C8 1.407(4) . ?
C33 C34 1.451(4) . ?
C34 C5 1.420(4) . ?
C35 O45 1.219(4) . ?
C35 N36 1.399(3) . ?
C35 C6 1.478(4) . ?
C37 C38 1.387(4) . ?
C37 C42 1.402(4) . ?
C37 N36 1.403(3) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(4) . ?
C41 H41 0.9500 . ?
C42 N43 1.406(4) . ?
C44 N43 1.304(4) . ?
C44 N36 1.397(4) . ?
C44 C4 1.451(4) . ?
C46 O56 1.221(3) . ?
C46 N47 1.396(4) . ?
C48 N47 1.395(4) . ?
C48 C53 1.401(4) . ?
C48 C49 1.402(4) . ?
C49 C50 1.379(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(4) . ?
C52 H52 0.9500 . ?
C53 N54 1.412(4) . ?
C55 N54 1.307(4) . ?
C55 N47 1.398(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C5 C6 1.429(4) . ?
C6 C7 1.366(4) . ?
C7 C8 1.427(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(4) . ?
C9 C10 1.364(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(5) . ?
C10 H10 0.9500 . ?
Cl2_1 C1_1 1.747(4) . ?
Cl3_1 C1_1 1.762(5) . ?
Cl4_1 C1_1 1.757(4) . ?
C1_1 H1_1 1.0000 . ?

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
C2 C1 C34 121.3(2) . . ?
C2 C1 H1 119.3 . . ?
C34 C1 H1 119.3 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C31 119.2(3) . . ?
C15 C14 C13 121.5(3) . . ?
C31 C14 C13 119.3(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C30 119.4(3) . . ?
C18 C17 C16 121.9(3) . . ?
C30 C17 C16 118.7(3) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C29 C20 C21 119.6(3) . . ?
C29 C20 C19 119.7(3) . . ?
C21 C20 C19 120.6(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 C46 119.1(2) . . ?
C23 C22 C46 121.8(2) . . ?
C24 C23 C28 120.2(2) . . ?
C24 C23 C22 120.2(2) . . ?
C28 C23 C22 119.6(2) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 C55 121.5(2) . . ?
C23 C24 C55 118.0(2) . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 117.2(2) . . ?
C23 C28 C29 119.4(2) . . ?
C27 C28 C29 123.3(2) . . ?
C20 C29 C30 118.4(3) . . ?
C20 C29 C28 117.6(2) . . ?
C30 C29 C28 123.9(3) . . ?
C17 C30 C31 117.1(3) . . ?
C17 C30 C29 117.2(3) . . ?
C31 C30 C29 125.6(3) . . ?
C14 C31 C30 119.0(3) . . ?
C14 C31 C32 117.7(3) . . ?
C30 C31 C32 123.3(2) . . ?
C11 C32 C33 117.7(3) . . ?
C11 C32 C31 117.8(2) . . ?
C33 C32 C31 124.5(3) . . ?
C8 C33 C32 117.9(2) . . ?
C8 C33 C34 118.2(2) . . ?
C32 C33 C34 123.9(3) . . ?
C1 C34 C5 117.7(2) . . ?
C1 C34 C33 123.6(2) . . ?
C5 C34 C33 118.7(2) . . ?
O45 C35 N36 120.6(2) . . ?
O45 C35 C6 125.0(2) . . ?
N36 C35 C6 114.3(2) . . ?
C38 C37 C42 122.9(2) . . ?
C38 C37 N36 133.2(2) . . ?
C42 C37 N36 103.9(2) . . ?
C37 C38 C39 116.1(3) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 H38 121.9 . . ?
C38 C39 C40 121.7(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 117.4(3) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 N43 128.5(2) . . ?
C37 C42 N43 111.6(2) . . ?
N43 C44 N36 113.2(2) . . ?
N43 C44 C4 127.4(2) . . ?
N36 C44 C4 119.3(2) . . ?
O56 C46 N47 120.9(2) . . ?
O56 C46 C22 124.6(2) . . ?
N47 C46 C22 114.5(2) . . ?
N47 C48 C53 105.5(2) . . ?
N47 C48 C49 132.9(2) . . ?
C53 C48 C49 121.6(3) . . ?
C50 C49 C48 116.2(2) . . ?
C50 C49 H49 121.9 . . ?
C48 C49 H49 121.9 . . ?
C49 C50 C51 122.2(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 121.7(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 116.7(3) . . ?
C53 C52 H52 121.6 . . ?
C51 C52 H52 121.6 . . ?
C52 C53 C48 121.5(3) . . ?
C52 C53 N54 128.5(2) . . ?
C48 C53 N54 110.0(2) . . ?
N54 C55 N47 113.0(2) . . ?
N54 C55 C24 127.0(2) . . ?
N47 C55 C24 120.1(2) . . ?
C55 N54 C53 105.3(2) . . ?
C48 N47 C46 128.4(2) . . ?
C48 N47 C55 106.3(2) . . ?
C46 N47 C55 125.2(2) . . ?
C44 N43 C42 104.5(2) . . ?
C44 N36 C35 125.8(2) . . ?
C44 N36 C37 106.8(2) . . ?
C35 N36 C37 127.2(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 C44 121.5(2) . . ?
C5 C4 C44 117.8(2) . . ?
C34 C5 C4 119.4(2) . . ?
C34 C5 C6 119.6(2) . . ?
C4 C5 C6 120.8(2) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 C35 118.4(2) . . ?
C5 C6 C35 121.4(2) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C33 C8 C7 119.6(2) . . ?
C33 C8 C9 119.8(2) . . ?
C7 C8 C9 120.6(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C32 C11 C10 119.6(2) . . ?
C32 C11 C12 119.3(3) . . ?
C10 C11 C12 121.1(3) . . ?
Cl2_1 C1_1 Cl4_1 110.5(2) . . ?
Cl2_1 C1_1 Cl3_1 110.2(2) . . ?
Cl4_1 C1_1 Cl3_1 109.3(2) . . ?
Cl2_1 C1_1 H1_1 109.0 . . ?
Cl4_1 C1_1 H1_1 109.0 . . ?
Cl3_1 C1_1 H1_1 109.0 . . ?

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
C34 C1 C2 C3 0.1(4) . . . . ?
C11 C12 C13 C14 9.5(4) . . . . ?
C12 C13 C14 C15 175.7(3) . . . . ?
C12 C13 C14 C31 -3.8(4) . . . . ?
C31 C14 C15 C16 -3.3(4) . . . . ?
C13 C14 C15 C16 177.1(3) . . . . ?
C14 C15 C16 C17 8.2(4) . . . . ?
C15 C16 C17 C18 -175.8(3) . . . . ?
C15 C16 C17 C30 3.0(4) . . . . ?
C30 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 C19 178.1(3) . . . . ?
C17 C18 C19 C20 11.0(4) . . . . ?
C18 C19 C20 C29 -3.0(4) . . . . ?
C18 C19 C20 C21 177.4(2) . . . . ?
C29 C20 C21 C22 4.7(4) . . . . ?
C19 C20 C21 C22 -175.8(2) . . . . ?
C20 C21 C22 C23 7.9(3) . . . . ?
C20 C21 C22 C46 -175.5(2) . . . . ?
C21 C22 C23 C24 170.2(2) . . . . ?
C46 C22 C23 C24 -6.3(3) . . . . ?
C21 C22 C23 C28 -7.3(3) . . . . ?
C46 C22 C23 C28 176.2(2) . . . . ?
C28 C23 C24 C25 3.1(3) . . . . ?
C22 C23 C24 C25 -174.4(2) . . . . ?
C28 C23 C24 C55 -179.1(2) . . . . ?
C22 C23 C24 C55 3.4(3) . . . . ?
C23 C24 C25 C26 2.4(3) . . . . ?
C55 C24 C25 C26 -175.4(2) . . . . ?
C24 C25 C26 C27 -4.1(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C24 C23 C28 C27 -6.8(3) . . . . ?
C22 C23 C28 C27 170.8(2) . . . . ?
C24 C23 C28 C29 177.0(2) . . . . ?
C22 C23 C28 C29 -5.5(3) . . . . ?
C26 C27 C28 C23 5.2(3) . . . . ?
C26 C27 C28 C29 -178.7(2) . . . . ?
C21 C20 C29 C30 164.8(2) . . . . ?
C19 C20 C29 C30 -14.7(4) . . . . ?
C21 C20 C29 C28 -17.3(3) . . . . ?
C19 C20 C29 C28 163.2(2) . . . . ?
C23 C28 C29 C20 17.6(3) . . . . ?
C27 C28 C29 C20 -158.3(2) . . . . ?
C23 C28 C29 C30 -164.6(2) . . . . ?
C27 C28 C29 C30 19.4(4) . . . . ?
C18 C17 C30 C31 160.4(2) . . . . ?
C16 C17 C30 C31 -18.3(4) . . . . ?
C18 C17 C30 C29 -16.9(4) . . . . ?
C16 C17 C30 C29 164.3(2) . . . . ?
C20 C29 C30 C17 24.5(3) . . . . ?
C28 C29 C30 C17 -153.3(2) . . . . ?
C20 C29 C30 C31 -152.7(2) . . . . ?
C28 C29 C30 C31 29.6(4) . . . . ?
C15 C14 C31 C30 -12.6(4) . . . . ?
C13 C14 C31 C30 167.0(2) . . . . ?
C15 C14 C31 C32 167.4(2) . . . . ?
C13 C14 C31 C32 -13.0(4) . . . . ?
C17 C30 C31 C14 23.2(4) . . . . ?
C29 C30 C31 C14 -159.7(2) . . . . ?
C17 C30 C31 C32 -156.8(3) . . . . ?
C29 C30 C31 C32 20.3(4) . . . . ?
C14 C31 C32 C11 24.0(4) . . . . ?
C30 C31 C32 C11 -156.0(2) . . . . ?
C14 C31 C32 C33 -158.4(2) . . . . ?
C30 C31 C32 C33 21.6(4) . . . . ?
C11 C32 C33 C8 24.6(3) . . . . ?
C31 C32 C33 C8 -153.0(2) . . . . ?
C11 C32 C33 C34 -153.9(2) . . . . ?
C31 C32 C33 C34 28.5(4) . . . . ?
C2 C1 C34 C5 6.4(4) . . . . ?
C2 C1 C34 C33 -177.2(2) . . . . ?
C8 C33 C34 C1 -157.9(2) . . . . ?
C32 C33 C34 C1 20.6(4) . . . . ?
C8 C33 C34 C5 18.5(3) . . . . ?
C32 C33 C34 C5 -163.0(2) . . . . ?
C42 C37 C38 C39 1.1(4) . . . . ?
N36 C37 C38 C39 -177.7(3) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C41 C42 C37 0.0(4) . . . . ?
C40 C41 C42 N43 177.5(3) . . . . ?
C38 C37 C42 C41 -0.8(4) . . . . ?
N36 C37 C42 C41 178.3(2) . . . . ?
C38 C37 C42 N43 -178.6(2) . . . . ?
N36 C37 C42 N43 0.4(3) . . . . ?
C21 C22 C46 O56 8.6(4) . . . . ?
C23 C22 C46 O56 -174.9(2) . . . . ?
C21 C22 C46 N47 -172.0(2) . . . . ?
C23 C22 C46 N47 4.5(3) . . . . ?
N47 C48 C49 C50 -178.2(3) . . . . ?
C53 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C51 -1.0(4) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C51 C52 C53 C48 -0.6(4) . . . . ?
C51 C52 C53 N54 178.5(2) . . . . ?
N47 C48 C53 C52 179.3(2) . . . . ?
C49 C48 C53 C52 0.1(4) . . . . ?
N47 C48 C53 N54 0.0(3) . . . . ?
C49 C48 C53 N54 -179.1(2) . . . . ?
C25 C24 C55 N54 -1.2(4) . . . . ?
C23 C24 C55 N54 -179.0(2) . . . . ?
C25 C24 C55 N47 178.7(2) . . . . ?
C23 C24 C55 N47 0.8(3) . . . . ?
N47 C55 N54 C53 -0.8(3) . . . . ?
C24 C55 N54 C53 179.1(2) . . . . ?
C52 C53 N54 C55 -178.7(3) . . . . ?
C48 C53 N54 C55 0.4(3) . . . . ?
C53 C48 N47 C46 -176.8(2) . . . . ?
C49 C48 N47 C46 2.2(4) . . . . ?
C53 C48 N47 C55 -0.5(2) . . . . ?
C49 C48 N47 C55 178.5(3) . . . . ?
O56 C46 N47 C48 -5.0(4) . . . . ?
C22 C46 N47 C48 175.7(2) . . . . ?
O56 C46 N47 C55 179.3(2) . . . . ?
C22 C46 N47 C55 -0.1(3) . . . . ?
N54 C55 N47 C48 0.8(3) . . . . ?
C24 C55 N47 C48 -179.1(2) . . . . ?
N54 C55 N47 C46 177.3(2) . . . . ?
C24 C55 N47 C46 -2.6(3) . . . . ?
N36 C44 N43 C42 -1.6(3) . . . . ?
C4 C44 N43 C42 177.3(2) . . . . ?
C41 C42 N43 C44 -176.9(3) . . . . ?
C37 C42 N43 C44 0.7(3) . . . . ?
N43 C44 N36 C35 175.8(2) . . . . ?
C4 C44 N36 C35 -3.2(3) . . . . ?
N43 C44 N36 C37 1.9(3) . . . . ?
C4 C44 N36 C37 -177.1(2) . . . . ?
O45 C35 N36 C44 -174.6(2) . . . . ?
C6 C35 N36 C44 6.2(3) . . . . ?
O45 C35 N36 C37 -2.0(4) . . . . ?
C6 C35 N36 C37 178.9(2) . . . . ?
C38 C37 N36 C44 177.6(3) . . . . ?
C42 C37 N36 C44 -1.3(2) . . . . ?
C38 C37 N36 C35 3.9(4) . . . . ?
C42 C37 N36 C35 -175.1(2) . . . . ?
C1 C2 C3 C4 -3.9(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C44 -177.3(2) . . . . ?
N43 C44 C4 C3 -4.2(4) . . . . ?
N36 C44 C4 C3 174.6(2) . . . . ?
N43 C44 C4 C5 177.5(2) . . . . ?
N36 C44 C4 C5 -3.6(3) . . . . ?
C1 C34 C5 C4 -9.2(3) . . . . ?
C33 C34 C5 C4 174.2(2) . . . . ?
C1 C34 C5 C6 168.1(2) . . . . ?
C33 C34 C5 C6 -8.5(3) . . . . ?
C3 C4 C5 C34 5.7(3) . . . . ?
C44 C4 C5 C34 -176.0(2) . . . . ?
C3 C4 C5 C6 -171.5(2) . . . . ?
C44 C4 C5 C6 6.8(3) . . . . ?
C34 C5 C6 C7 -4.8(3) . . . . ?
C4 C5 C6 C7 172.4(2) . . . . ?
C34 C5 C6 C35 179.2(2) . . . . ?
C4 C5 C6 C35 -3.6(3) . . . . ?
O45 C35 C6 C7 2.0(4) . . . . ?
N36 C35 C6 C7 -178.8(2) . . . . ?
O45 C35 C6 C5 178.1(2) . . . . ?
N36 C35 C6 C5 -2.8(3) . . . . ?
C5 C6 C7 C8 8.2(3) . . . . ?
C35 C6 C7 C8 -175.7(2) . . . . ?
C32 C33 C8 C7 166.0(2) . . . . ?
C34 C33 C8 C7 -15.4(3) . . . . ?
C32 C33 C8 C9 -13.5(3) . . . . ?
C34 C33 C8 C9 165.1(2) . . . . ?
C6 C7 C8 C33 2.2(3) . . . . ?
C6 C7 C8 C9 -178.4(2) . . . . ?
C33 C8 C9 C10 -4.1(4) . . . . ?
C7 C8 C9 C10 176.4(2) . . . . ?
C8 C9 C10 C11 10.6(4) . . . . ?
C33 C32 C11 C10 -18.6(4) . . . . ?
C31 C32 C11 C10 159.2(2) . . . . ?
C33 C32 C11 C12 163.4(2) . . . . ?
C31 C32 C11 C12 -18.8(4) . . . . ?
C9 C10 C11 C32 1.0(4) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C13 C12 C11 C32 2.1(4) . . . . ?
C13 C12 C11 C10 -175.9(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_KR1163_AmHa2_a
_database_code_depnum_ccdc_archive 'CCDC 2504725'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Julius Maximilians University of Wuerzburg, Institute of inorganic Chemistry
Germany
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5k (K.Radacki, 2005-24)'
_audit_creation_date             2024-11-05
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C50 H26 N4 O2'
_chemical_formula_sum            'C50 H26 N4 O2'
_chemical_formula_weight         714.75
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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'


_cell_length_a                   14.5102(4)
_cell_length_b                   7.30390(10)
_cell_length_c                   15.9789(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.331(2)
_cell_angle_gamma                90
_cell_volume                     1625.13(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8276
_cell_measurement_theta_min      2.8540
_cell_measurement_theta_max      72.7170
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations on 45 cells obtained from subsets of all reflections. These sets 
 of reflections were based on runs in experiment.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at RT from saturated solution in chloroform and hexane. 
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.1081
1 -1 -1 0.1175
0 0 -1 0.0392
0 0 1 0.0119
-1 0 -1 0.0209
-1 0 0 0.0038
1 0 0 0.0108
0 1 -10 0.0443
-1 -4 3 0.1019
-3 2 -8 0.0435

_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.993
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    1.50    --   58.86 -97.00  36.00   52
  2  ω    -57.00 -24.00   0.50    1.50    --  -60.41  97.00 144.00   66
  3  ω    -77.00 -52.00   0.50    1.50    --  -69.94  97.00 144.00   50
  4  ω     30.00  55.00   0.50    1.50    --   71.49 -97.00  36.00   50
  5  ω    -83.00 -58.00   0.50    1.50    --  -76.40  97.00 144.00   50
  6  ω     36.00  61.00   0.50    1.50    --   77.02 -97.00  36.00   50
  7  ω     43.00  68.00   0.50    1.50    --   84.75 -97.00  36.00   50
  8  ω    -56.00 -14.00   0.50    1.50    --  -60.41 126.00 150.00   84
  9  ω   -108.00 -57.00   0.50    1.50    --  -60.41 -15.00 150.00  102
 10  ω   -103.00 -76.00   0.50    1.50    --  -62.00 -51.00  74.69   54
 11  ω    -64.00 -23.00   0.50    1.50    --  -69.94 126.00   0.00   82
 12  ω    -52.00 -23.00   0.50    1.50    --  -69.94 126.00-150.00   58
 13  ω    -50.00 -23.00   0.50    1.50    --  -69.94 126.00  60.00   54
 14  ω   -110.00 -83.00   0.50    1.50    --  -70.00 -55.00  80.48   54
 15  ω   -112.00 -85.00   0.50    1.50    --  -70.00 -58.00  75.29   54
 16  ω     25.00  50.00   0.50    1.50    --   71.49-126.00-180.00   50
 17  ω     25.00  53.00   0.50    1.50    --   71.49-126.00 -90.00   56
 18  ω     72.00  99.00   0.50    1.50    --   71.49-126.00 -90.00   54
 19  ω   -120.00 -86.00   0.50    1.50    --  -74.00 -55.00  91.76   68
 20  ω   -121.00 -86.00   0.50    1.50    --  -74.00 -56.00  70.54   70
 21  ω   -126.00 -42.00   0.50    1.50    --  -76.40 -15.00-150.00  168
 22  ω    -66.00 -31.00   0.50    1.50    --  -76.40 112.00   0.00   70
 23  ω    -69.00 -44.00   0.50    1.50    --  -76.40 -15.00 -60.00   50
 24  ω   -102.00 -41.00   0.50    1.50    --  -76.40 -15.00  90.00  122
 25  ω   -125.00 -75.00   0.50    1.50    --  -76.40 -15.00 -60.00  100
 26  ω    -62.00 -32.00   0.50    1.50    --  -76.40 112.00  60.00   60
 27  ω     32.00  76.00   0.50    1.50    --   77.02-112.00 -90.00   88
 28  ω     34.00  61.00   0.50    1.50    --   77.02 -95.00 -60.00   54
 29  ω   -115.00 -89.00   0.50    1.50    --  -78.00 -61.00 -67.08   52
 30  ω    -93.00 -33.00   0.50    1.50    --  -79.50 117.00 -79.38  120
 31  ω   -118.00 -93.00   0.50    1.50    --  -79.50 -63.00 114.67   50
 32  ω    -95.00 -35.00   0.50    1.50    --  -79.50 115.00 103.69  120
 33  ω   -121.00 -94.00   0.50    1.50    --  -79.50 -54.00  81.99   54
 34  ω    -96.00 -33.00   0.50    1.50    --  -79.50 115.00  24.06  126
 35  ω   -125.00 -97.00   0.50    1.50    --  -79.50-123.00 -44.11   56
 36  ω     57.00  91.00   0.50    1.50    --   84.75 -95.00  90.00   68
 37  ω     50.00  81.00   0.50    1.50    --   84.75  15.00 -60.00   62
 38  ω     46.00  91.00   0.50    1.50    --   84.75 -95.00-180.00   90
 39  ω     65.00 121.00   0.50    1.50    --   84.75  15.00  60.00  112
 40  ω     52.00  92.00   0.50    1.50    --   84.75 -95.00   0.00   80
 41  ω     41.00  66.00   0.50    1.50    --   84.75-112.00 150.00   50
 42  ω     67.00  92.00   0.50    1.50    --   84.75 -95.00 120.00   50
 43  ω     67.00  92.00   0.50    1.50    --   84.75 -95.00  30.00   50
 44  ω     71.00 118.00   0.50    1.50    --   84.75  15.00 -30.00   94
 45  ω     97.00 126.00   0.50    1.50    --   84.75  15.00   0.00   58
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1012770000
_diffrn_orient_matrix_UB_12      0.0007552000
_diffrn_orient_matrix_UB_13      0.0128947000
_diffrn_orient_matrix_UB_21      0.0148326000
_diffrn_orient_matrix_UB_22      -0.1983210000
_diffrn_orient_matrix_UB_23      0.0340949000
_diffrn_orient_matrix_UB_31      0.0419667000
_diffrn_orient_matrix_UB_32      0.0718311000
_diffrn_orient_matrix_UB_33      0.0936344000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            20219
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         75.058
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6271
_reflns_number_gt                5310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    0.985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.1117P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2046 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6271
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_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
C1 C 0.6686(3) 0.8396(5) 0.1835(2) 0.0372(9) Uani 1 1 d . . . . .
H1 H 0.729472 0.897871 0.196261 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6176(3) 0.8126(6) 0.0985(2) 0.0408(9) Uani 1 1 d . . . . .
H2 H 0.644596 0.848293 0.053302 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5266(3) 0.7336(6) 0.0771(2) 0.0384(9) Uani 1 1 d . . . . .
H3 H 0.493183 0.710528 0.017852 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4851(3) 0.6888(5) 0.1425(2) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.5375(3) 0.7143(5) 0.2313(2) 0.0337(8) Uani 1 1 d . . . . .
C6 C 0.4925(3) 0.6754(5) 0.2988(2) 0.0355(8) Uani 1 1 d . . . . .
C7 C 0.5391(3) 0.7207(5) 0.3837(2) 0.0366(9) Uani 1 1 d . . . . .
H7 H 0.506971 0.704615 0.427442 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6335(3) 0.7907(6) 0.4073(2) 0.0370(9) Uani 1 1 d . . . . .
C9 C 0.6763(3) 0.8517(6) 0.4952(2) 0.0401(9) Uani 1 1 d . . . . .
H9 H 0.643047 0.835246 0.538072 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7638(3) 0.9328(6) 0.5170(2) 0.0426(9) Uani 1 1 d . . . . .
H10 H 0.787294 0.988965 0.572512 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8209(3) 0.9349(5) 0.4579(2) 0.0395(9) Uani 1 1 d . . . . .
C12 C 0.9103(3) 1.0292(6) 0.4779(3) 0.0442(9) Uani 1 1 d . . . . .
H12 H 0.932907 1.091080 0.532145 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9632(3) 1.0316(6) 0.4207(3) 0.0451(10) Uani 1 1 d . . . . .
H13 H 1.016099 1.113232 0.429686 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9406(3) 0.9128(6) 0.3469(2) 0.0435(9) Uani 1 1 d . . . . .
C15 C 0.9994(3) 0.9033(7) 0.2892(3) 0.0492(10) Uani 1 1 d . . . . .
H15 H 1.054519 0.979537 0.299445 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9787(3) 0.7882(7) 0.2203(3) 0.0496(11) Uani 1 1 d . . . . .
H16 H 1.014728 0.794000 0.179025 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9031(3) 0.6580(7) 0.2092(3) 0.0445(10) Uani 1 1 d . . . . .
C18 C 0.8769(3) 0.5387(6) 0.1351(3) 0.0457(10) Uani 1 1 d . . . . .
H18 H 0.913524 0.540132 0.094274 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8018(3) 0.4252(6) 0.1223(3) 0.0451(10) Uani 1 1 d . . . . .
H19 H 0.781044 0.358556 0.069254 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7523(3) 0.4029(6) 0.1872(2) 0.0384(9) Uani 1 1 d . . . . .
C21 C 0.6663(3) 0.2993(6) 0.1707(2) 0.0402(9) Uani 1 1 d . . . . .
H21 H 0.641360 0.242059 0.115554 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6189(3) 0.2808(5) 0.2331(2) 0.0373(9) Uani 1 1 d . . . . .
C23 C 0.6661(3) 0.3340(5) 0.3213(2) 0.0359(8) Uani 1 1 d . . . . .
C24 C 0.6262(3) 0.2848(6) 0.3901(2) 0.0381(8) Uani 1 1 d . . . . .
C25 C 0.6769(3) 0.3250(6) 0.4760(3) 0.0426(9) Uani 1 1 d . . . . .
H25 H 0.650463 0.294584 0.522287 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7661(3) 0.4094(6) 0.4939(2) 0.0431(9) Uani 1 1 d . . . . .
H26 H 0.801634 0.430762 0.552781 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8039(3) 0.4629(6) 0.4277(2) 0.0408(9) Uani 1 1 d . . . . .
H27 H 0.865152 0.519870 0.441438 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7523(3) 0.4336(5) 0.3393(2) 0.0358(8) Uani 1 1 d . . . . .
C29 C 0.7865(3) 0.4983(6) 0.2669(2) 0.0368(8) Uani 1 1 d . . . . .
C30 C 0.8506(3) 0.6483(6) 0.2715(2) 0.0380(9) Uani 1 1 d . . . . .
C31 C 0.8577(3) 0.8010(5) 0.3312(2) 0.0366(8) Uani 1 1 d . . . . .
C32 C 0.7870(3) 0.8451(6) 0.3763(2) 0.0373(9) Uani 1 1 d . . . . .
C33 C 0.6859(3) 0.8046(5) 0.3451(2) 0.0337(8) Uani 1 1 d . . . . .
C34 C 0.6325(3) 0.7824(5) 0.2535(2) 0.0337(8) Uani 1 1 d . . . . .
C35 C 0.3953(3) 0.5983(6) 0.2801(2) 0.0379(9) Uani 1 1 d . . . . .
N36 N 0.3494(2) 0.5718(5) 0.1910(2) 0.0389(8) Uani 1 1 d . . . . .
C37 C 0.2563(3) 0.5099(6) 0.1532(2) 0.0377(8) Uani 1 1 d . . . . .
C38 C 0.1855(3) 0.4412(6) 0.1874(3) 0.0464(10) Uani 1 1 d . . . . .
H38 H 0.194517 0.431409 0.248483 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1008(3) 0.3876(7) 0.1275(3) 0.0530(11) Uani 1 1 d . . . . .
H39 H 0.050914 0.337278 0.148164 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0865(3) 0.4052(7) 0.0379(3) 0.0525(11) Uani 1 1 d . . . . .
H40 H 0.026774 0.368765 -0.000872 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1575(3) 0.4747(7) 0.0040(3) 0.0497(11) Uani 1 1 d . . . . .
H41 H 0.147572 0.487058 -0.057060 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2434(3) 0.5252(6) 0.0628(3) 0.0432(10) Uani 1 1 d . . . . .
N43 N 0.3268(3) 0.5964(5) 0.0465(2) 0.0406(8) Uani 1 1 d . . . . .
H43 H 0.335616 0.619971 -0.004674 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3884(3) 0.6204(5) 0.1227(2) 0.0376(9) Uani 1 1 d . . . . .
O45 O 0.3541(2) 0.5594(4) 0.33443(17) 0.0455(7) Uani 1 1 d . . . . .
C46 C 0.5322(3) 0.1955(5) 0.3733(2) 0.0406(9) Uani 1 1 d . . . . .
N47 N 0.4859(3) 0.1642(5) 0.2853(2) 0.0392(8) Uani 1 1 d . . . . .
C48 C 0.3932(3) 0.0957(6) 0.2485(2) 0.0379(9) Uani 1 1 d . . . . .
C49 C 0.3232(3) 0.0292(6) 0.2852(3) 0.0450(10) Uani 1 1 d . . . . .
H49 H 0.332547 0.025834 0.346465 0.054 Uiso 1 1 calc R U . . .
C50 C 0.2391(3) -0.0318(6) 0.2266(3) 0.0495(11) Uani 1 1 d . . . . .
H50 H 0.189885 -0.081802 0.248324 0.059 Uiso 1 1 calc R U . . .
C51 C 0.2247(3) -0.0217(6) 0.1368(3) 0.0486(10) Uani 1 1 d . . . . .
H51 H 0.165522 -0.062305 0.098761 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2955(3) 0.0466(6) 0.1017(3) 0.0468(10) Uani 1 1 d . . . . .
H52 H 0.284992 0.054474 0.040349 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3809(3) 0.1024(6) 0.1584(3) 0.0416(9) Uani 1 1 d . . . . .
N54 N 0.4628(3) 0.1713(5) 0.1403(2) 0.0407(8) Uani 1 1 d . . . . .
H54 H 0.471428 0.188695 0.088524 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5230(3) 0.2042(5) 0.2148(2) 0.0379(9) Uani 1 1 d . . . . .
O56 O 0.4941(2) 0.1499(4) 0.42890(18) 0.0459(7) Uani 1 1 d . . . . .


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
C1 C2 1.366(5) . ?
C1 C34 1.423(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(5) . ?
C4 C44 1.438(6) . ?
C5 C34 1.414(5) . ?
C5 C6 1.437(5) . ?
C6 C7 1.375(5) . ?
C6 C35 1.469(6) . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C8 C33 1.415(5) . ?
C8 C9 1.437(5) . ?
C9 C10 1.355(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(5) . ?
C10 H10 0.9500 . ?
C11 C32 1.418(5) . ?
C11 C12 1.423(6) . ?
C12 C13 1.350(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(6) . ?
C13 H13 0.9500 . ?
C14 C31 1.417(6) . ?
C14 C15 1.423(5) . ?
C15 C16 1.351(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(6) . ?
C16 H16 0.9500 . ?
C17 C30 1.415(5) . ?
C17 C18 1.433(6) . ?
C18 C19 1.339(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(5) . ?
C19 H19 0.9500 . ?
C20 C29 1.413(5) . ?
C20 C21 1.419(6) . ?
C21 C22 1.369(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.436(5) . ?
C22 C55 1.451(6) . ?
C23 C28 1.404(6) . ?
C23 C24 1.426(5) . ?
C24 C25 1.394(6) . ?
C24 C46 1.467(6) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.459(5) . ?
C29 C30 1.426(6) . ?
C30 C31 1.452(5) . ?
C31 C32 1.445(5) . ?
C32 C33 1.441(6) . ?
C33 C34 1.460(5) . ?
C35 O45 1.218(4) . ?
C35 N36 1.404(5) . ?
N36 C37 1.392(5) . ?
N36 C44 1.409(5) . ?
C37 C38 1.387(6) . ?
C37 C42 1.407(5) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 N43 1.408(5) . ?
N43 C44 1.303(5) . ?
N43 H43 0.8800 . ?
C46 O56 1.218(4) . ?
C46 N47 1.396(5) . ?
N47 C48 1.400(5) . ?
N47 C55 1.409(5) . ?
C48 C49 1.396(6) . ?
C48 C53 1.401(5) . ?
C49 C50 1.386(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 N54 1.394(6) . ?
N54 C55 1.286(5) . ?
N54 H54 0.8800 . ?

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
C2 C1 C34 121.5(4) . . ?
C2 C1 H1 119.2 . . ?
C34 C1 H1 119.2 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 C44 121.4(3) . . ?
C5 C4 C44 118.7(3) . . ?
C34 C5 C4 120.4(3) . . ?
C34 C5 C6 119.9(3) . . ?
C4 C5 C6 119.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C35 118.1(3) . . ?
C5 C6 C35 122.4(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C33 120.8(3) . . ?
C7 C8 C9 119.5(3) . . ?
C33 C8 C9 119.7(4) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C32 C11 C10 119.3(4) . . ?
C32 C11 C12 119.3(4) . . ?
C10 C11 C12 121.4(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C31 C14 C15 119.4(4) . . ?
C31 C14 C13 118.9(4) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C30 C17 C16 119.6(4) . . ?
C30 C17 C18 118.7(4) . . ?
C16 C17 C18 121.6(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C29 C20 C21 119.9(3) . . ?
C29 C20 C19 118.6(4) . . ?
C21 C20 C19 121.4(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 C55 122.7(3) . . ?
C23 C22 C55 117.9(3) . . ?
C28 C23 C24 120.3(3) . . ?
C28 C23 C22 119.5(3) . . ?
C24 C23 C22 120.2(4) . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C46 118.7(3) . . ?
C23 C24 C46 121.9(3) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 118.2(3) . . ?
C23 C28 C29 119.1(3) . . ?
C27 C28 C29 122.6(4) . . ?
C20 C29 C30 118.9(3) . . ?
C20 C29 C28 116.3(4) . . ?
C30 C29 C28 124.8(3) . . ?
C17 C30 C29 118.4(4) . . ?
C17 C30 C31 118.1(4) . . ?
C29 C30 C31 123.3(3) . . ?
C14 C31 C32 118.0(3) . . ?
C14 C31 C30 117.3(3) . . ?
C32 C31 C30 124.7(4) . . ?
C11 C32 C33 118.0(3) . . ?
C11 C32 C31 116.7(4) . . ?
C33 C32 C31 125.3(3) . . ?
C8 C33 C32 117.9(3) . . ?
C8 C33 C34 117.2(4) . . ?
C32 C33 C34 124.8(3) . . ?
C5 C34 C1 117.0(3) . . ?
C5 C34 C33 119.7(3) . . ?
C1 C34 C33 123.1(4) . . ?
O45 C35 N36 120.2(4) . . ?
O45 C35 C6 125.4(3) . . ?
N36 C35 C6 114.4(3) . . ?
C37 N36 C35 127.6(3) . . ?
C37 N36 C44 107.3(3) . . ?
C35 N36 C44 124.9(3) . . ?
C38 C37 N36 133.1(4) . . ?
C38 C37 C42 122.3(4) . . ?
N36 C37 C42 104.6(3) . . ?
C39 C38 C37 116.2(4) . . ?
C39 C38 H38 121.9 . . ?
C37 C38 H38 121.9 . . ?
C38 C39 C40 122.1(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 117.3(4) . . ?
C42 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 N43 129.1(4) . . ?
C37 C42 N43 110.2(4) . . ?
C44 N43 C42 106.1(3) . . ?
C44 N43 H43 127.0 . . ?
C42 N43 H43 127.0 . . ?
N43 C44 N36 111.7(4) . . ?
N43 C44 C4 128.5(3) . . ?
N36 C44 C4 119.8(3) . . ?
O56 C46 N47 120.1(4) . . ?
O56 C46 C24 125.3(4) . . ?
N47 C46 C24 114.6(3) . . ?
C46 N47 C48 127.9(3) . . ?
C46 N47 C55 126.0(3) . . ?
C48 N47 C55 106.0(3) . . ?
C49 C48 N47 132.5(4) . . ?
C49 C48 C53 123.1(4) . . ?
N47 C48 C53 104.4(3) . . ?
C50 C49 C48 115.8(4) . . ?
C50 C49 H49 122.1 . . ?
C48 C49 H49 122.1 . . ?
C49 C50 C51 121.8(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 121.4(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 118.0(4) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 N54 129.2(4) . . ?
C52 C53 C48 119.9(4) . . ?
N54 C53 C48 110.9(4) . . ?
C55 N54 C53 105.8(3) . . ?
C55 N54 H54 127.1 . . ?
C53 N54 H54 127.1 . . ?
N54 C55 N47 112.9(4) . . ?
N54 C55 C22 128.5(3) . . ?
N47 C55 C22 118.6(3) . . ?

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
C34 C1 C2 C3 2.3(6) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
C2 C3 C4 C5 -3.4(6) . . . . ?
C2 C3 C4 C44 175.1(4) . . . . ?
C3 C4 C5 C34 -1.1(6) . . . . ?
C44 C4 C5 C34 -179.6(3) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
C44 C4 C5 C6 -1.4(5) . . . . ?
C34 C5 C6 C7 6.0(6) . . . . ?
C4 C5 C6 C7 -172.3(4) . . . . ?
C34 C5 C6 C35 -177.7(4) . . . . ?
C4 C5 C6 C35 4.0(6) . . . . ?
C5 C6 C7 C8 -5.3(6) . . . . ?
C35 C6 C7 C8 178.2(4) . . . . ?
C6 C7 C8 C33 -4.4(6) . . . . ?
C6 C7 C8 C9 174.4(4) . . . . ?
C7 C8 C9 C10 -174.7(4) . . . . ?
C33 C8 C9 C10 4.2(6) . . . . ?
C8 C9 C10 C11 -9.4(6) . . . . ?
C9 C10 C11 C32 -2.3(6) . . . . ?
C9 C10 C11 C12 176.1(4) . . . . ?
C32 C11 C12 C13 -0.9(6) . . . . ?
C10 C11 C12 C13 -179.3(4) . . . . ?
C11 C12 C13 C14 -11.9(7) . . . . ?
C12 C13 C14 C31 4.3(6) . . . . ?
C12 C13 C14 C15 -175.3(4) . . . . ?
C31 C14 C15 C16 -0.8(7) . . . . ?
C13 C14 C15 C16 178.8(4) . . . . ?
C14 C15 C16 C17 -7.1(7) . . . . ?
C15 C16 C17 C30 -0.8(7) . . . . ?
C15 C16 C17 C18 177.6(4) . . . . ?
C30 C17 C18 C19 2.8(6) . . . . ?
C16 C17 C18 C19 -175.6(4) . . . . ?
C17 C18 C19 C20 -7.7(7) . . . . ?
C18 C19 C20 C29 -2.3(6) . . . . ?
C18 C19 C20 C21 172.8(4) . . . . ?
C29 C20 C21 C22 -4.1(6) . . . . ?
C19 C20 C21 C22 -179.2(4) . . . . ?
C20 C21 C22 C23 -12.8(6) . . . . ?
C20 C21 C22 C55 169.0(4) . . . . ?
C21 C22 C23 C28 11.4(6) . . . . ?
C55 C22 C23 C28 -170.4(3) . . . . ?
C21 C22 C23 C24 -168.2(4) . . . . ?
C55 C22 C23 C24 10.1(5) . . . . ?
C28 C23 C24 C25 -4.6(6) . . . . ?
C22 C23 C24 C25 174.9(4) . . . . ?
C28 C23 C24 C46 174.4(4) . . . . ?
C22 C23 C24 C46 -6.1(6) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C46 C24 C25 C26 -180.0(4) . . . . ?
C24 C25 C26 C27 3.2(7) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C24 C23 C28 C27 7.9(5) . . . . ?
C22 C23 C28 C27 -171.6(4) . . . . ?
C24 C23 C28 C29 -173.8(4) . . . . ?
C22 C23 C28 C29 6.7(5) . . . . ?
C26 C27 C28 C23 -5.8(6) . . . . ?
C26 C27 C28 C29 176.0(4) . . . . ?
C21 C20 C29 C30 -158.3(4) . . . . ?
C19 C20 C29 C30 16.9(6) . . . . ?
C21 C20 C29 C28 21.6(6) . . . . ?
C19 C20 C29 C28 -163.2(4) . . . . ?
C23 C28 C29 C20 -22.7(5) . . . . ?
C27 C28 C29 C20 155.5(4) . . . . ?
C23 C28 C29 C30 157.1(4) . . . . ?
C27 C28 C29 C30 -24.7(6) . . . . ?
C16 C17 C30 C29 -169.8(4) . . . . ?
C18 C17 C30 C29 11.8(6) . . . . ?
C16 C17 C30 C31 16.1(6) . . . . ?
C18 C17 C30 C31 -162.3(4) . . . . ?
C20 C29 C30 C17 -21.6(6) . . . . ?
C28 C29 C30 C17 158.6(4) . . . . ?
C20 C29 C30 C31 152.2(4) . . . . ?
C28 C29 C30 C31 -27.6(6) . . . . ?
C15 C14 C31 C32 -164.7(4) . . . . ?
C13 C14 C31 C32 15.7(6) . . . . ?
C15 C14 C31 C30 16.0(6) . . . . ?
C13 C14 C31 C30 -163.6(4) . . . . ?
C17 C30 C31 C14 -23.5(5) . . . . ?
C29 C30 C31 C14 162.7(4) . . . . ?
C17 C30 C31 C32 157.3(4) . . . . ?
C29 C30 C31 C32 -16.5(6) . . . . ?
C10 C11 C32 C33 18.7(6) . . . . ?
C12 C11 C32 C33 -159.7(4) . . . . ?
C10 C11 C32 C31 -161.0(4) . . . . ?
C12 C11 C32 C31 20.6(5) . . . . ?
C14 C31 C32 C11 -27.8(5) . . . . ?
C30 C31 C32 C11 151.5(4) . . . . ?
C14 C31 C32 C33 152.5(4) . . . . ?
C30 C31 C32 C33 -28.2(6) . . . . ?
C7 C8 C33 C32 -168.9(4) . . . . ?
C9 C8 C33 C32 12.3(5) . . . . ?
C7 C8 C33 C34 13.0(6) . . . . ?
C9 C8 C33 C34 -165.8(4) . . . . ?
C11 C32 C33 C8 -23.4(5) . . . . ?
C31 C32 C33 C8 156.3(4) . . . . ?
C11 C32 C33 C34 154.5(4) . . . . ?
C31 C32 C33 C34 -25.8(6) . . . . ?
C4 C5 C34 C1 5.9(5) . . . . ?
C6 C5 C34 C1 -172.3(3) . . . . ?
C4 C5 C34 C33 -178.9(4) . . . . ?
C6 C5 C34 C33 2.9(5) . . . . ?
C2 C1 C34 C5 -6.6(6) . . . . ?
C2 C1 C34 C33 178.4(4) . . . . ?
C8 C33 C34 C5 -12.1(5) . . . . ?
C32 C33 C34 C5 169.9(4) . . . . ?
C8 C33 C34 C1 162.8(4) . . . . ?
C32 C33 C34 C1 -15.1(6) . . . . ?
C7 C6 C35 O45 -5.1(6) . . . . ?
C5 C6 C35 O45 178.6(4) . . . . ?
C7 C6 C35 N36 174.3(4) . . . . ?
C5 C6 C35 N36 -2.0(5) . . . . ?
O45 C35 N36 C37 2.8(6) . . . . ?
C6 C35 N36 C37 -176.7(4) . . . . ?
O45 C35 N36 C44 176.7(4) . . . . ?
C6 C35 N36 C44 -2.8(6) . . . . ?
C35 N36 C37 C38 -7.1(7) . . . . ?
C44 N36 C37 C38 178.2(4) . . . . ?
C35 N36 C37 C42 174.5(4) . . . . ?
C44 N36 C37 C42 -0.3(4) . . . . ?
N36 C37 C38 C39 -178.1(4) . . . . ?
C42 C37 C38 C39 0.2(6) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C40 C41 C42 C37 -1.4(7) . . . . ?
C40 C41 C42 N43 179.1(4) . . . . ?
C38 C37 C42 C41 1.3(7) . . . . ?
N36 C37 C42 C41 179.9(4) . . . . ?
C38 C37 C42 N43 -179.2(4) . . . . ?
N36 C37 C42 N43 -0.5(4) . . . . ?
C41 C42 N43 C44 -179.4(4) . . . . ?
C37 C42 N43 C44 1.1(5) . . . . ?
C42 N43 C44 N36 -1.3(5) . . . . ?
C42 N43 C44 C4 179.5(4) . . . . ?
C37 N36 C44 N43 1.0(5) . . . . ?
C35 N36 C44 N43 -173.9(4) . . . . ?
C37 N36 C44 C4 -179.6(3) . . . . ?
C35 N36 C44 C4 5.4(6) . . . . ?
C3 C4 C44 N43 -2.4(7) . . . . ?
C5 C4 C44 N43 176.1(4) . . . . ?
C3 C4 C44 N36 178.4(4) . . . . ?
C5 C4 C44 N36 -3.1(6) . . . . ?
C25 C24 C46 O56 -1.2(6) . . . . ?
C23 C24 C46 O56 179.9(4) . . . . ?
C25 C24 C46 N47 178.7(4) . . . . ?
C23 C24 C46 N47 -0.2(5) . . . . ?
O56 C46 N47 C48 5.4(6) . . . . ?
C24 C46 N47 C48 -174.5(4) . . . . ?
O56 C46 N47 C55 -177.7(4) . . . . ?
C24 C46 N47 C55 2.4(6) . . . . ?
C46 N47 C48 C49 -4.6(7) . . . . ?
C55 N47 C48 C49 178.0(4) . . . . ?
C46 N47 C48 C53 176.5(4) . . . . ?
C55 N47 C48 C53 -0.9(4) . . . . ?
N47 C48 C49 C50 -178.6(4) . . . . ?
C53 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C51 -1.9(6) . . . . ?
C49 C50 C51 C52 1.5(7) . . . . ?
C50 C51 C52 C53 0.7(6) . . . . ?
C51 C52 C53 N54 178.5(4) . . . . ?
C51 C52 C53 C48 -2.4(6) . . . . ?
C49 C48 C53 C52 2.0(6) . . . . ?
N47 C48 C53 C52 -179.0(4) . . . . ?
C49 C48 C53 N54 -178.8(4) . . . . ?
N47 C48 C53 N54 0.3(4) . . . . ?
C52 C53 N54 C55 179.7(4) . . . . ?
C48 C53 N54 C55 0.5(5) . . . . ?
C53 N54 C55 N47 -1.2(4) . . . . ?
C53 N54 C55 C22 -178.7(4) . . . . ?
C46 N47 C55 N54 -176.1(4) . . . . ?
C48 N47 C55 N54 1.4(5) . . . . ?
C46 N47 C55 C22 1.7(6) . . . . ?
C48 N47 C55 C22 179.1(3) . . . . ?
C21 C22 C55 N54 -12.4(7) . . . . ?
C23 C22 C55 N54 169.4(4) . . . . ?
C21 C22 C55 N47 170.3(4) . . . . ?
C23 C22 C55 N47 -8.0(5) . . . . ?



