# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_P6-II
_database_code_depnum_ccdc_archive 'CCDC 2374893'
loop_
_audit_author_name
_audit_author_address
'Wojciech Stawski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_P6-II               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Related to the poor quality of crystals
and their poor diffraction power (see the answer to the level A alert).
;
_vrf_THETM01_P6-II               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were a subject of more than 30 data collections,
including attempts using synchrotron radtiation. The best dataset 
was selected for structure solution and refinement and although the 
obtained resolution is ca. 1.1 Angstrom, the data provided a 
useful model showing the flexibility and packing of the molecules
in the solid state.
;
# end Validation Reply Form

_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
w.stawski97@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C384 H348 N30 Zn6'
_chemical_formula_sum            'C384 H348 N30 Zn6'
_chemical_formula_weight         5775.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C500 H400 N24 Cl10 Zn6'
_chemical_oxdiff_usercomment     'nanoring '
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   49.3794(3)
_cell_length_b                   49.3794(3)
_cell_length_c                   28.6911(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     60585.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71625
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      43.9510
_cell_measurement_theta_min      1.7900
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             12168
_exptl_crystal_preparation       'As described in the main text'
_exptl_crystal_recrystallization_method 
'Layering of solution of nanoring in o-dichlorobenzene containing 2 equiv. of DABCO with methanol.'
_exptl_crystal_size_length       0.005
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            535747
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        44.733
_diffrn_reflns_theta_max         44.733
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   0.50   20.00    --   52.77 -22.00 -11.00   50
  2  ω     15.00  44.00   0.50   20.00    --   63.40 -50.00  13.00   58
  3  ω     68.00 113.00   0.50   20.00    --   63.40  50.00 160.00   90
  4  ω     39.00 100.00   0.50   20.00    --   63.40-157.00 -10.00  122
  5  ω      6.00  34.00   0.50   20.00    --   52.77 -30.00 -30.00   56
  6  ω     70.00  96.00   0.50   20.00    --   52.77  45.00 120.00   52
  7  ω      1.00  27.00   0.50   20.00    --   52.77 -15.00  30.00   52
  8  ω      1.00  27.00   0.50   20.00    --   52.77 -15.00  90.00   52
  9  ω     61.00  92.00   0.50   20.00    --   52.77  30.00 -60.00   62
 10  ω      5.00  31.00   0.50   20.00    --   52.77 -30.00-150.00   52
 11  ω      1.00  26.00   0.50   20.00    --   52.77 -15.00 120.00   50
 12  ω      2.00  27.00   0.50   20.00    --   52.77 -15.00-120.00   50
 13  ω      1.00  27.00   0.50   20.00    --   52.77 -15.00   0.00   52
 14  ω      4.00  36.00   0.50   20.00    --   52.77 -30.00 -90.00   64
 15  ω     66.00  91.00   0.50   20.00    --   63.40-125.00 120.00   50
 16  ω     10.00  35.00   0.50   20.00    --   63.40 -30.00 -30.00   50
 17  ω     26.00  57.00   0.50   20.00    --   63.40-125.00 120.00   62
 18  ω     12.00  43.00   0.50   20.00    --   63.40 -45.00 -60.00   62
 19  ω      9.00  34.00   0.50   20.00    --   22.00  92.00 -98.29   50
 20  ω     10.00  35.00   0.50   20.00    --   22.00  90.00  99.54   50
 21  ω      8.00  33.00   0.50   20.00    --   22.00  93.00   3.16   50
 22  ω     17.00  42.00   0.50   20.00    --   26.00  86.00 -28.60   50
 23  ω     17.00  42.00   0.50   20.00    --   26.00  86.00 -63.35   50
 24  ω     17.00  42.00   0.50   20.00    --   26.00  86.00  71.09   50
 25  ω     16.00  41.00   0.50   20.00    --   26.00  87.00 154.87   50
 26  ω     14.00  41.00   0.50   20.00    --   26.00  91.00-166.96   54
 27  ω     24.00  51.00   0.50   20.00    --   52.77 -94.00  90.00   54
 28  ω      1.00  26.00   0.50   20.00    --   52.77 -15.00  60.00   50
 29  ω      2.00  29.00   0.50   20.00    --   52.77 -30.00 150.00   54
 30  ω     34.00  86.00   0.50   20.00    --   52.77-125.00  30.00  104
 31  ω     52.00  88.00   0.50   20.00    --   52.77  30.00-180.00   72
 32  ω     41.00  83.00   0.50   20.00    --   52.77-125.00-180.00   84
 33  ω      1.00  26.00   0.50   20.00    --   52.77 -15.00-180.00   50
 34  ω     61.00  94.00   0.50   20.00    --   52.77  61.00-150.00   66
 35  ω     54.00  90.00   0.50   20.00    --   52.77  77.00  60.00   72
 36  ω      5.00  36.00   0.50   20.00    --   52.77 -30.00 -60.00   62
 37  ω     43.00  83.00   0.50   20.00    --   58.09-120.00-101.05   80
 38  ω     89.00 115.00   0.50   20.00    --   63.40  45.00  30.00   52
 39  ω     50.00  97.00   0.50   20.00    --   63.40-125.00 -60.00   94
 40  ω     19.00  97.00   0.50   20.00    --   63.40-125.00-150.00  156
 41  ω     76.00 116.00   0.50   20.00    --   63.40  30.00  30.00   80
 42  ω     10.00  35.00   0.50   20.00    --   63.40 -30.00-180.00   50
 43  ω     60.00  97.00   0.50   20.00    --   63.40-125.00  30.00   74
 44  ω     71.00 109.00   0.50   20.00    --   63.40  45.00 -90.00   76
 45  ω     68.00  97.00   0.50   20.00    --   63.40-125.00  90.00   58
 46  ω     48.00  97.00   0.50   20.00    --   63.40-125.00  60.00   98
 47  ω     14.00  51.00   0.50   20.00    --   63.40 -45.00  30.00   74
 48  ω     77.00 103.00   0.50   20.00    --   63.40  61.00-150.00   52
 49  ω     77.00 115.00   0.50   20.00    --   63.40  30.00 120.00   76
 50  ω     77.00 103.00   0.50   20.00    --   63.40  61.00 -60.00   52
 51  ω     71.00  97.00   0.50   20.00    --   63.40-125.00-180.00   52
 52  ω     55.00  97.00   0.50   20.00    --   63.40-125.00   0.00   84
 53  ω     72.00  97.00   0.50   20.00    --   63.40-125.00 -90.00   50
 54  ω     72.00  97.00   0.50   20.00    --   63.40-125.00 -30.00   50
 55  ω     20.00  45.00   0.50   20.00    --   63.40-125.00-120.00   50
 56  ω     61.00  88.00   0.50   20.00    --   63.40-125.00-120.00   54
 57  ω     19.00  97.00   0.50   20.00    --   63.40-125.00 150.00  156
 58  ω     20.00  46.00   0.50   20.00    --   63.40-125.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059727000
_diffrn_orient_matrix_UB_12      -0.0049594000
_diffrn_orient_matrix_UB_13      0.0528841000
_diffrn_orient_matrix_UB_21      0.0318285000
_diffrn_orient_matrix_UB_22      0.0017912000
_diffrn_orient_matrix_UB_23      0.0064495000
_diffrn_orient_matrix_UB_31      0.0157601000
_diffrn_orient_matrix_UB_32      0.0356057000
_diffrn_orient_matrix_UB_33      0.0070845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10608
_reflns_number_total             16792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         16792
_refine_ls_number_restraints     5279
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1041
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2463P)²+35.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3558
_refine_special_details          
'The crystals diffracted poorly and only up to 1.1A resolution,  more than 30 datasets were collected (including attempts with synchrotron radiation) and the best one was chosed for solution and refinement. The tert-butyl groups were refined with restraints with the support of the RESI command. Hydrogen atoms in the tBu groups were added  using AFIX 33 instruction due to low data resolution (1.1A). Some of the tert-butyl groups and six-membered rings within the template were split into two parts, applying restraints on approproate 1,2- and 1,3- distances and constraining their occupancies to 0.5 (free refinement indicated valuses close to that). Despite low resolution, the model provides useful information about the geometry, flexibility and packng of the nanoring, therefore the model is valuable. Solvent masking (Olex2 subroutine) was used to account for the electron density of the smeared electron density coming from diffuse solvent.,SQUEEZE'
_olex2_refinement_description    
;
1. Restrained distances
 N303-C373 = N303-C370 = N303-C370_$2 = N303-C373_$2
 1.345 with sigma of 0.02
 C371-C370 = C374-C373 = C371_$2-C370_$2 = C374_$2-C373_$2
 1.39 with sigma of 0.02
 C372-C371 = C372-C371_$2 = C372-C374 = C372-C374_$2
 1.37 with sigma of 0.02
 C373-C373_$2 = C370-C370_$2
 2.36 with sigma of 0.04
 N303-C374 = N303-C374_$2 = N303-C371 = N303-C371_$2
 2.39 with sigma of 0.04
 C372-C373 = C372-C373_$2 = C372-C370 = C372-C370_$2
 2.7 with sigma of 0.04
 C381_$2-C380 = C381-C380 = C382-C381 = C383-C382 = C383-C382_$2 = C382_$2-
 C381_$2
 1.39 with sigma of 0.01
 C390-C383
 1.45 with sigma of 0.005
 C340-N302 = N302-C344
 1.35 with sigma of 0.01
 C340-C341 = C343-C344
 1.39 with sigma of 0.01
 C342-C343 = C342-C341
 1.37 with sigma of 0.01
 N302-C343 = N302-C341
 2.39 with sigma of 0.02
 C340-C344
 2.36 with sigma of 0.02
 C343-C341
 2.29 with sigma of 0.02
 C340-C342 = C342-C344
 2.7 with sigma of 0.02
 C300-N301 = N301-C304 = C400-N301 = N301-C304
 1.35 with sigma of 0.01
 C300-C301 = C303-C304 = C400-C401 = C403-C404
 1.39 with sigma of 0.01
 C302-C303 = C302-C301 = C302-C403 = C302-C401
 1.37 with sigma of 0.01
 N301-C303 = N301-C301 = N301-C403 = N301-C401
 2.39 with sigma of 0.02
 C300-C304 = C400-C404
 2.36 with sigma of 0.02
 C303-C301 = C403-C401
 2.29 with sigma of 0.02
 C300-C302 = C302-C304 = C400-C302 = C302-C404
 2.7 with sigma of 0.02
 C65-C65_$3
 1.3 with sigma of 0.01
 H3B_3-C2_3
 2.045 with sigma of 0.0001
 C2_3-H3A_3
 2.045 with sigma of 0.0001
 C3_3-H3B_3 = C3_3-H3A_3
 0.98 with sigma of 0.0001
 H3A_3-H3B_3
 1.6 with sigma of 0.0001
 C3_2-H3B_2 = C3_2-H3A_2
 0.98 with sigma of 0.0001
 H3A_2-H3B_2
 1.6 with sigma of 0.0001
 H3B_2-C2_2
 2.045 with sigma of 0.0001
 C2_2-H3A_2
 2.045 with sigma of 0.0001
 C4_1-H4A_1 = C4_1-H4B_1
 0.98 with sigma of 0.0001
 H4B_1-H4A_1
 1.6 with sigma of 0.0001
 H4A_1-C2_1
 2.045 with sigma of 0.0001
 C2_1-H4B_1
 2.045 with sigma of 0.0001
 C351-C350 = C355-C350 = C355-C354 = C354-C353 = C352-C351 = C353-C352
 1.39 with sigma of 0.01
 C381_$2-C380 \\sim C381-C380 \\sim C382-C381 \\sim C383-C382 \\sim
C383-C382_$2 \\sim C382_$2-
 C381_$2
 with sigma of 0.01
 C2_8-C511 \\sim C2_8-C512 \\sim C2_8-C5_8 \\sim C2_8-C4_8 \\sim C2_8-C3_8
\\sim C2_8-C1_8 \\sim C2_8-
 C510
 with sigma of 0.02
 C380-C382 \\sim C382_$2-C381 \\sim C381_$2-C383 \\sim C382-C382_$2 \\sim
C383-C380 \\sim C381-
 C381_$2
 with sigma of 0.02
 C511-C512 \\sim C512-C510 \\sim C510-C511 \\sim C3_8-C4_8 \\sim C4_8-C5_8
\\sim C5_8-C3_8
 with sigma of 0.04
 C1_8-C5_8 \\sim C1_8-C4_8 \\sim C1_8-C3_8 \\sim C1_8-C510 \\sim C1_8-C512
\\sim C1_8-C511
 with sigma of 0.04
 C200-C203 \\sim C1_8-C203 \\sim C1_8-C202 \\sim C1_7-C202 \\sim C1_7-C201
\\sim C200-C201
 with sigma of 0.02
 C200-C1_8 \\sim C203-C202 \\sim C1_8-C1_7 \\sim C202-C201 \\sim C1_7-C200
\\sim C201-C203
 with sigma of 0.04
 C240-C243 \\sim C240-C241 \\sim C1_5-C241 \\sim C1_5-C242 \\sim C1_6-C242
\\sim C1_6-C243
 with sigma of 0.02
 C240-C1_6 \\sim C243-C242 \\sim C1_6-C1_5 \\sim C242-C241 \\sim C1_5-C240
\\sim C241-C243
 with sigma of 0.04
 C502-C500 \\sim C502-C501 \\sim C500-C501 \\sim C3_5-C4_5 \\sim C3_5-C5_5
\\sim C4_5-C5_5
 with sigma of 0.04
 C2_5-C502 \\sim C2_5-C500 \\sim C2_5-C501 \\sim C2_5-C3_5 \\sim C2_5-C1_5
\\sim C2_5-C4_5 \\sim C2_5-
 C5_5
 with sigma of 0.02
 C210-C211 \\sim C210-C213 \\sim C1_9-C213 \\sim C212-C1_9 \\sim C212-C1_10
\\sim C1_10-C211
 with sigma of 0.02
 C210-C1_10 \\sim C211-C212 \\sim C1_10-C1_9 \\sim C212-C213 \\sim C1_9-C210
\\sim C213-C211
 with sigma of 0.04
 C3_10-C4_10 \\sim C3_10-C5_10 \\sim C4_10-C5_10
 with sigma of 0.04
 C2_10-C3_10 \\sim C2_10-C1_10 \\sim C2_10-C4_10 \\sim C2_10-C5_10 \\sim
C2_10-C522 \\sim C2_10-
 C521 \\sim C2_10-C520
 with sigma of 0.02
 C315-C314 \\sim C415-C414 \\sim C315-C310 \\sim C415-C310 \\sim C411-C310
\\sim C311-C310 \\sim C411-
 C412 \\sim C311-C312 \\sim C412-C313 \\sim C312-C313 \\sim C313-C314 \\sim
C313-C414
 with sigma of 0.02
 C313-C415 \\sim C414-C310 \\sim C415-C411 \\sim C310-C412 \\sim C411-C313
\\sim C412-C414 \\sim C313-
 C315 \\sim C314-C310 \\sim C315-C311 \\sim C310-C312 \\sim C311-C313 \\sim
C312-C314
 with sigma of 0.04
2. Restrained planarity
 N303, C370_$2, C371_$2, C372, C371, C370
 with sigma of 0.001
 C373_$2, N303, C373, C374, C372, C374_$2
 with sigma of 0.001
 C200, C201, C202, C203, C1_7, C1_8
 with sigma of 0.001
 C302, C403, C404, N301, C400, C401
 with sigma of 0.001
 C240, C243, C242, C1_5, C1_6, C241
 with sigma of 0.001
 C340_$1, C341_$1, C343_$1, C344_$1, N302, C342
 with sigma of 0.01
 C210, C213, C211, C212, C1_9, C1_10
 with sigma of 0.001
 C342, C341, C340, N302, C344, C343
 with sigma of 0.01
 C303, C304, C302, C301, N301, C300
 with sigma of 0.001
 C313, C412, C411, C310, C415, C414
 with sigma of 0.001
 C313, C312, C311, C310, C315, C314
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C353 \\sim C360 \\sim C39 \\sim C342 \\sim C36 \\sim C34 \\sim C31 \\sim C350
\\sim C14 \\sim C47 \\sim C11 \\sim C380 \\sim C35 \\sim C50 \\sim C42 \\sim
C221 \\sim C16 \\sim C45 \\sim C13 \\sim C67 \\sim C65 \\sim C25 \\sim C38
\\sim C372 \\sim C15 \\sim C24 \\sim C30 \\sim C19 \\sim C29 \\sim C222 \\sim
C26 \\sim C64 \\sim C46 \\sim C233 \\sim C12 \\sim C49 \\sim C32 \\sim C40
\\sim C310 \\sim C17 \\sim C62 \\sim C232 \\sim C61 \\sim C63 \\sim C44 \\sim
C21 \\sim C223 \\sim C240 \\sim C230 \\sim C27 \\sim C66 \\sim C33 \\sim C22
\\sim C60 \\sim C330 \\sim C243 \\sim C48 \\sim C41 \\sim C10 \\sim C37 \\sim
C302 \\sim C220 \\sim C390 \\sim C200 \\sim C23 \\sim C383 \\sim C210 \\sim C43
\\sim C201 \\sim C18 \\sim C231 \\sim C20 \\sim C28 \\sim C241 \\sim C213 \\sim
C202 \\sim C211 \\sim C203 \\sim C242 \\sim C212 \\sim C354 \\sim C352 \\sim
C381 \\sim C351 \\sim C314 \\sim C315 \\sim C343 \\sim C355 \\sim C340 \\sim
C341 \\sim C382 \\sim C313 \\sim C312 \\sim C344 \\sim C311 \\sim C371 \\sim
C304 \\sim C374 \\sim C301 \\sim C401 \\sim C400 \\sim C303 \\sim C403 \\sim
C373 \\sim C300 \\sim C370 \\sim C404 \\sim C412 \\sim C411 \\sim C415 \\sim
C414 \\sim C502 \\sim C500 \\sim C501 \\sim C511 \\sim C510 \\sim C512 \\sim
C522 \\sim C521 \\sim C520 \\sim N6 \\sim N7 \\sim N8 \\sim N3 \\sim N5 \\sim
N4 \\sim N2 \\sim N303 \\sim N1 \\sim N301 \\sim N302: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C3_8 \\sim C5_8 \\sim C2_8 \\sim C4_8 \\sim C511 \\sim C510 \\sim C512: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C502 \\sim C500 \\sim C501 \\sim C3_5 \\sim C4_5 \\sim C2_5 \\sim C5_5: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C3_10 \\sim C4_10 \\sim C2_10 \\sim C5_10 \\sim C522 \\sim C521 \\sim C520:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C303 \\sim C403 \\sim C404 \\sim C301 \\sim C304 \\sim C300 \\sim
N301 \\sim C400 \\sim C401: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C314 \\sim C315 \\sim C312 \\sim C311 \\sim C412 \\sim C411 \\sim C415 \\sim
C414 \\sim C310 \\sim C313: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N303 \\sim C370 \\sim C373 \\sim C371 \\sim C374 \\sim C373 \\sim C370 \\sim
C371 \\sim C372 \\sim C374: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C340 \\sim N302 \\sim C344 \\sim C343 \\sim C342 \\sim C341: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C314(0.5) H314(0.5) C315(0.5) H315(0.5) C343(0.5) H343(0.5)
 C340(0.5) H340(0.5) C341(0.5) H341(0.5) C312(0.5) H312(0.5) C344(0.5)
 H344(0.5) C311(0.5) H311(0.5) C371(0.5) H371(0.5) C304(0.5) H304(0.5)
 C374(0.5) H374(0.5) C301(0.5) H301(0.5) C401(0.5) H401(0.5) C400(0.5)
 H400(0.5) C303(0.5) H303(0.5) C403(0.5) H403(0.5) C373(0.5) H373(0.5)
 C300(0.5) H300(0.5) C370(0.5) H370(0.5) C404(0.5) H404(0.5) C412(0.5)
 H412(0.5) C411(0.5) H411(0.5) C415(0.5) H415(0.5) C414(0.5) H414(0.5)
 C502(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C500(0.5) H50D(0.5) H50E(0.5)
 H50F(0.5) C501(0.5) H50G(0.5) H50H(0.5) H50I(0.5) C511(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C510(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C512(0.5)
 H51G(0.5) H51H(0.5) H51I(0.5) C522(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C521(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C520(0.5) H52G(0.5) H52H(0.5)
 H52I(0.5) H4A(0.5) H3A(0.5) H3B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C2(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
6.a Me refined with riding coordinates:
 C502(H50A,H50B,H50C), C500(H50D,H50E,H50F), C501(H50G,H50H,H50I), C511(H51A,
 H51B,H51C), C510(H51D,H51E,H51F), C512(H51G,H51H,H51I), C522(H52A,H52B,H52C),
 C521(H52D,H52E,H52F), C520(H52G,H52H,H52I), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
6.b Aromatic/amide H refined with riding coordinates:
 C221(H221), C13(H13), C38(H38), C222(H222), C233(H233), C12(H12), C49(H49),
 C32(H32), C17(H17), C232(H232), C44(H44), C223(H223), C27(H27), C33(H33),
 C22(H22), C243(H243), C48(H48), C37(H37), C23(H23), C43(H43), C201(H201),
 C18(H18), C231(H231), C28(H28), C241(H241), C213(H213), C202(H202), C211(H211),
  C203(H203), C242(H242), C212(H212), C354(H354), C352(H352), C381(H381),
 C351(H351), C314(H314), C315(H315), C343(H343), C355(H355), C340(H340),
 C341(H341), C382(H382), C312(H312), C344(H344), C311(H311), C371(H371),
 C304(H304), C374(H374), C301(H301), C401(H401), C400(H400), C303(H303),
 C403(H403), C373(H373), C300(H300), C370(H370), C404(H404), C412(H412),
 C411(H411), C415(H415), C414(H414)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.24515(3) 0.24515(3) 1.000000 0.0709(5) Uani 1 2 d S T P . .
Zn2 Zn 0.14279(2) 0.28559(3) 0.49693(5) 0.0779(5) Uani 1 2 d S T P . .
Zn1 Zn 0.33409(2) 0.42181(2) 0.50275(4) 0.0887(5) Uani 1 1 d . . . . .
N6 N 0.17567(15) 0.29398(12) 0.5471(2) 0.0773(16) Uani 1 1 d . U . . .
N7 N 0.26477(14) 0.23673(14) 0.9423(2) 0.0802(16) Uani 1 1 d . U . . .
N8 N 0.27042(13) 0.23200(13) 1.0418(2) 0.0754(16) Uani 1 1 d . U . . .
N3 N 0.30791(15) 0.40514(14) 0.5618(3) 0.0879(17) Uani 1 1 d . U . . .
N5 N 0.17602(15) 0.29406(12) 0.4472(2) 0.0792(16) Uani 1 1 d . U . . .
N4 N 0.29469(14) 0.39611(13) 0.4636(3) 0.0845(17) Uani 1 1 d . U . . .
N2 N 0.37300(15) 0.43640(15) 0.5420(3) 0.0923(18) Uani 1 1 d . U . . .
N303 N 0.20239(16) 0.20239(16) 1.000000 0.089(3) Uani 1 2 d DS TU P . .
N1 N 0.36015(15) 0.42916(14) 0.4440(3) 0.0911(18) Uani 1 1 d . U . . .
N301 N 0.33369(12) 0.46504(12) 0.4983(2) 0.100(2) Uani 1 1 d D U . . .
N302 N 0.11724(8) 0.23447(17) 0.4951(3) 0.094(3) Uani 1 2 d DS TU P . .
C353 C 0.03355(13) 0.0671(3) 0.5000(4) 0.105(3) Uani 1 2 d DS TU P . .
C360 C 0.01643(11) 0.0329(2) 0.4996(5) 0.091(3) Uani 1 2 d S TU P . .
C39 C 0.17515(19) 0.29979(16) 0.5932(3) 0.0805(19) Uani 1 1 d . U . . .
C342 C 0.08365(10) 0.1673(2) 0.4967(4) 0.097(3) Uani 1 2 d DS TU P . .
C36 C 0.20214(19) 0.29135(16) 0.5395(3) 0.0798(19) Uani 1 1 d . U . . .
C34 C 0.20178(19) 0.29044(16) 0.4537(3) 0.0794(19) Uani 1 1 d . U . . .
C31 C 0.17490(19) 0.29909(17) 0.4002(3) 0.0838(19) Uani 1 1 d . U . . .
C350 C 0.06733(13) 0.1347(3) 0.4975(5) 0.112(3) Uani 1 2 d DS TU P B .
C14 C 0.26415(19) 0.38243(17) 0.4793(4) 0.0835(19) Uani 1 1 d . U . . .
C47 C 0.28377(18) 0.21439(17) 1.0278(3) 0.0781(18) Uani 1 1 d . U . . .
C11 C 0.29315(19) 0.39487(17) 0.4154(4) 0.087(2) Uani 1 1 d . U . . .
C380 C 0.11408(17) 0.11408(17) 1.000000 0.111(3) Uani 1 2 d DS TU P C .
C35 C 0.21257(19) 0.28766(16) 0.4963(3) 0.0792(19) Uani 1 1 d . U . . .
C50 C 0.27082(18) 0.23151(18) 1.0897(3) 0.082(2) Uani 1 1 d . U . . .
C42 C 0.26073(19) 0.24196(18) 0.8963(3) 0.0856(19) Uani 1 1 d . U . . .
C221 C 0.14704(14) 0.2941(3) 0.2922(4) 0.088(3) Uani 1 2 d S TU P . .
H221 H 0.136098 0.272196 0.297811 0.105 Uiso 1 2 calc R U P . .
C16 C 0.2749(2) 0.38973(17) 0.5654(4) 0.087(2) Uani 1 1 d . U . . .
C45 C 0.27917(18) 0.21935(18) 0.9410(3) 0.0811(19) Uani 1 1 d . U . . .
C13 C 0.2441(2) 0.37258(18) 0.4397(4) 0.097(2) Uani 1 1 d . U . . .
H13 H 0.221901 0.362362 0.441512 0.116 Uiso 1 1 calc R U . . .
C67 C 0.30089(19) 0.16460(19) 0.9702(3) 0.088(2) Uani 1 1 d . U . . .
C65 C 0.25252(17) 0.26818(17) 0.4987(3) 0.091(2) Uani 1 1 d D U . . .
C25 C 0.41139(19) 0.45746(18) 0.4811(4) 0.088(2) Uani 1 1 d . U . . .
C38 C 0.2019(2) 0.30208(18) 0.6171(3) 0.092(2) Uani 1 1 d . U . . .
H38 H 0.207250 0.306640 0.649078 0.110 Uiso 1 1 calc R U . . .
C372 C 0.1439(2) 0.1439(2) 1.000000 0.101(3) Uani 1 2 d DS TU P . .
C15 C 0.2562(2) 0.38099(17) 0.5247(4) 0.089(2) Uani 1 1 d . U . . .
C24 C 0.4030(2) 0.45251(19) 0.5269(4) 0.090(2) Uani 1 1 d . U . . .
C30 C 0.15221(12) 0.3044(2) 0.3780(4) 0.084(3) Uani 1 2 d S TU P . .
C19 C 0.3170(2) 0.40988(19) 0.6079(4) 0.093(2) Uani 1 1 d . U . . .
C29 C 0.3505(2) 0.42314(18) 0.3989(4) 0.092(2) Uani 1 1 d . U . . .
C222 C 0.16851(13) 0.3370(3) 0.2401(4) 0.083(3) Uani 1 2 d S TU P . .
H222 H 0.172454 0.344909 0.209164 0.100 Uiso 1 2 calc R U P . .
C26 C 0.3932(2) 0.44596(18) 0.4415(4) 0.089(2) Uani 1 1 d . U . . .
C64 C 0.2366(2) 0.27977(18) 0.4970(3) 0.088(2) Uani 1 1 d . U . . .
C46 C 0.28660(17) 0.20834(17) 0.9807(3) 0.0776(18) Uani 1 1 d . U . . .
C233 C 0.14745(15) 0.2949(3) 0.7026(4) 0.090(3) Uani 1 2 d S TU P . .
H233 H 0.136484 0.272967 0.697304 0.108 Uiso 1 2 calc R U P . .
C12 C 0.26044(19) 0.37958(17) 0.3988(4) 0.099(2) Uani 1 1 d . U . . .
H12 H 0.252772 0.375635 0.367733 0.119 Uiso 1 1 calc R U . . .
C49 C 0.28528(19) 0.21430(18) 1.1061(3) 0.090(2) Uani 1 1 d . U . . .
H49 H 0.289010 0.211132 1.137534 0.108 Uiso 1 1 calc R U . . .
C32 C 0.2001(2) 0.29865(18) 0.3753(3) 0.091(2) Uani 1 1 d . U . . .
H32 H 0.204810 0.301961 0.342976 0.109 Uiso 1 1 calc R U . . .
C40 C 0.15230(12) 0.3046(2) 0.6152(4) 0.084(2) Uani 1 2 d S TU P . .
C310 C 0.33320(12) 0.55132(16) 0.4905(3) 0.099(2) Uani 1 1 d D U . . .
C17 C 0.2655(2) 0.38527(18) 0.6116(3) 0.095(2) Uani 1 1 d . U . . .
H17 H 0.244531 0.375284 0.622675 0.115 Uiso 1 1 calc R U . . .
C62 C 0.4445(2) 0.4807(2) 0.4716(3) 0.097(2) Uani 1 1 d . U . . .
C232 C 0.16853(15) 0.3371(3) 0.7538(5) 0.095(3) Uani 1 2 d S TU P . .
H232 H 0.172281 0.344563 0.784943 0.114 Uiso 1 2 calc R U P . .
C61 C 0.19808(17) 0.36937(16) 0.5370(3) 0.092(2) Uani 1 1 d . U . . .
C63 C 0.47023(18) 0.50314(18) 0.4671(3) 0.096(2) Uani 1 1 d . U . . .
C44 C 0.28389(19) 0.21366(19) 0.8939(3) 0.090(2) Uani 1 1 d . U . . .
H44 H 0.293361 0.202021 0.883741 0.108 Uiso 1 1 calc R U . . .
C21 C 0.3755(2) 0.43802(19) 0.5903(4) 0.096(2) Uani 1 1 d . U . . .
C223 C 0.17386(13) 0.3477(3) 0.3199(4) 0.085(3) Uani 1 2 d S TU P . .
H223 H 0.181130 0.362259 0.344966 0.102 Uiso 1 2 calc R U P . .
C240 C 0.24264(9) 0.26126(14) 0.8289(3) 0.093(2) Uani 1 1 d D U . . .
C230 C 0.15739(14) 0.3148(3) 0.6635(5) 0.091(3) Uani 1 2 d S TU P . .
C27 C 0.4018(2) 0.44962(19) 0.3947(4) 0.096(2) Uani 1 1 d . U . . .
H27 H 0.422758 0.460713 0.383963 0.115 Uiso 1 1 calc R U . . .
C66 C 0.29739(19) 0.1863(2) 0.9740(3) 0.088(2) Uani 1 1 d . U . . .
C33 C 0.2151(2) 0.29246(18) 0.4087(3) 0.094(2) Uani 1 1 d . U . . .
H33 H 0.232568 0.289732 0.403123 0.113 Uiso 1 1 calc R U . . .
C22 C 0.40761(19) 0.45534(19) 0.6062(4) 0.102(2) Uani 1 1 d . U . . .
H22 H 0.415326 0.459403 0.637225 0.123 Uiso 1 1 calc R U . . .
C60 C 0.2235(2) 0.37213(17) 0.5341(3) 0.094(2) Uani 1 1 d . U . . .
C330 C 0.33300(15) 0.63825(16) 0.4849(4) 0.104(3) Uani 1 1 d . U . . .
C243 C 0.25736(10) 0.29103(14) 0.8110(3) 0.101(2) Uani 1 1 d D U . . .
H243 H 0.268587 0.308536 0.830932 0.121 Uiso 1 1 calc R U . . .
C48 C 0.29248(19) 0.20357(19) 1.0676(3) 0.090(2) Uani 1 1 d . U . . .
H48 H 0.301871 0.190833 1.067242 0.108 Uiso 1 1 calc R U . . .
C41 C 0.24415(19) 0.25727(19) 0.8803(3) 0.086(2) Uani 1 1 d . U . . .
C10 C 0.3184(2) 0.40713(18) 0.3840(4) 0.095(2) Uani 1 1 d . U . . .
C37 C 0.2176(2) 0.29625(17) 0.5836(3) 0.092(2) Uani 1 1 d . U . . .
H37 H 0.236204 0.295503 0.588668 0.111 Uiso 1 1 calc R U . . .
C302 C 0.33316(11) 0.52348(14) 0.49244(19) 0.108(2) Uani 1 1 d D U . . .
C220 C 0.15729(14) 0.3146(3) 0.3298(5) 0.089(2) Uani 1 2 d S TU P . .
C390 C 0.02952(15) 0.02952(15) 1.000000 0.109(4) Uani 1 2 d DS TU P . .
C200 C 0.31188(9) 0.40517(14) 0.3329(3) 0.103(2) Uani 1 1 d D U . . .
C23 C 0.4237(2) 0.4642(2) 0.5662(4) 0.102(2) Uani 1 1 d . U . . .
H23 H 0.445784 0.476490 0.564146 0.122 Uiso 1 1 calc R U . . .
C383 C 0.05911(15) 0.05911(15) 1.000000 0.117(4) Uani 1 2 d DS TU P . .
C210 C 0.35641(13) 0.42875(13) 0.6731(3) 0.107(2) Uani 1 1 d D U . . .
C43 C 0.2727(2) 0.22750(19) 0.8668(3) 0.096(2) Uani 1 1 d . U . . .
H43 H 0.272727 0.227678 0.833649 0.116 Uiso 1 1 calc R U . . .
C201 C 0.29606(9) 0.37579(15) 0.3123(3) 0.104(2) Uani 1 1 d D U . . .
H201 H 0.289232 0.357426 0.330477 0.125 Uiso 1 1 calc R U . . .
C18 C 0.2917(2) 0.39782(19) 0.6381(4) 0.102(2) Uani 1 1 d . U . . .
H18 H 0.292578 0.398273 0.671155 0.122 Uiso 1 1 calc R U . . .
C231 C 0.17384(14) 0.3477(3) 0.6750(5) 0.095(3) Uani 1 2 d S TU P . .
H231 H 0.181218 0.362437 0.650258 0.114 Uiso 1 2 calc R U P . .
C20 C 0.3498(2) 0.42560(19) 0.6230(4) 0.096(2) Uani 1 1 d . U . . .
C28 C 0.3765(2) 0.43542(19) 0.3665(4) 0.104(2) Uani 1 1 d . U . . .
H28 H 0.375874 0.433886 0.333430 0.125 Uiso 1 1 calc R U . . .
C241 C 0.22661(13) 0.23638(19) 0.7997(3) 0.110(2) Uani 1 1 d D U . . .
H241 H 0.216510 0.215884 0.812462 0.132 Uiso 1 1 calc R U . . .
C213 C 0.37327(14) 0.41575(14) 0.6920(3) 0.112(2) Uani 1 1 d D U . . .
H213 H 0.380212 0.404857 0.672588 0.135 Uiso 1 1 calc R U . . .
C202 C 0.30071(11) 0.40124(18) 0.2386(3) 0.124(3) Uani 1 1 d D U . . .
H202 H 0.296704 0.399560 0.206044 0.148 Uiso 1 1 calc R U . . .
C211 C 0.34602(15) 0.44480(14) 0.7010(4) 0.120(3) Uani 1 1 d D U . . .
H211 H 0.334518 0.453631 0.687905 0.144 Uiso 1 1 calc R U . . .
C203 C 0.32178(12) 0.43196(18) 0.3058(3) 0.114(3) Uani 1 1 d D U . . .
H203 H 0.332557 0.451793 0.320624 0.136 Uiso 1 1 calc R U . . .
C242 C 0.23950(12) 0.26989(18) 0.7359(3) 0.127(3) Uani 1 1 d D U . . .
H242 H 0.238554 0.273173 0.703475 0.153 Uiso 1 1 calc R U . . .
C212 C 0.36945(18) 0.43461(18) 0.7661(4) 0.139(3) Uani 1 1 d D U . . .
H212 H 0.374004 0.436634 0.798522 0.167 Uiso 1 1 calc R U . . .
C354 C 0.04239(11) 0.0848(2) 0.5393(5) 0.147(4) Uani 1 2 d DS TU P B .
H354 H 0.037318 0.074635 0.568791 0.177 Uiso 1 2 calc R U P . .
C352 C 0.04233(11) 0.0847(2) 0.4604(5) 0.146(4) Uani 1 2 d DS TU P B .
H352 H 0.036851 0.073702 0.431603 0.175 Uiso 1 2 calc R U P . .
C381 C 0.1005(2) 0.1010(2) 0.95808(19) 0.187(5) Uani 1 1 d D U . . .
H381 H 0.110332 0.110692 0.929544 0.224 Uiso 1 1 calc R U . C .
C351 C 0.05836(11) 0.1167(2) 0.4583(5) 0.148(4) Uani 1 2 d DS TU P . .
H351 H 0.063328 0.126657 0.428681 0.178 Uiso 1 2 calc R U P B .
C314 C 0.34339(18) 0.5980(3) 0.4499(4) 0.101(3) Uani 0.5 1 d D U P A 2
H314 H 0.350598 0.610468 0.422608 0.121 Uiso 0.5 1 calc R U P A 2
C315 C 0.34345(19) 0.5698(2) 0.4516(5) 0.102(3) Uani 0.5 1 d D U P A 2
H315 H 0.350670 0.563416 0.425456 0.122 Uiso 0.5 1 calc R U P A 2
C343 C 0.1108(2) 0.1858(2) 0.5217(4) 0.101(4) Uani 0.5 1 d D U P B -1
H343 H 0.118670 0.175339 0.540483 0.122 Uiso 0.5 1 calc R U P B -1
C355 C 0.05872(11) 0.1174(2) 0.5378(5) 0.151(4) Uani 1 2 d DS TU P . .
H355 H 0.064211 0.128422 0.566563 0.181 Uiso 1 2 calc R U P B .
C340 C 0.0910(2) 0.2186(2) 0.4695(4) 0.104(4) Uani 0.5 1 d D U P B -1
H340 H 0.083349 0.229136 0.450775 0.125 Uiso 0.5 1 calc R U P B -1
C341 C 0.0755(2) 0.1858(2) 0.4715(4) 0.100(4) Uani 0.5 1 d D U P B -1
H341 H 0.057070 0.175070 0.453162 0.120 Uiso 0.5 1 calc R U P B -1
C382 C 0.0724(2) 0.0733(2) 0.95835(19) 0.195(5) Uani 1 1 d D U . . .
H382 H 0.062250 0.064067 0.929810 0.234 Uiso 1 1 calc R U . . .
C313 C 0.33320(9) 0.60800(15) 0.4868(2) 0.098(2) Uani 1 1 d D U . . .
C312 C 0.32254(11) 0.5896(2) 0.5272(3) 0.105(3) Uani 0.5 1 d D U P A 2
H312 H 0.315353 0.596142 0.553165 0.126 Uiso 0.5 1 calc R U P A 2
C344 C 0.1279(2) 0.2190(2) 0.5216(4) 0.104(4) Uani 0.5 1 d D U P B -1
H344 H 0.146418 0.230084 0.539665 0.124 Uiso 0.5 1 calc R U P B -1
C311 C 0.32272(13) 0.5614(2) 0.5284(4) 0.105(3) Uani 0.5 1 d D U P A 2
H311 H 0.315550 0.548814 0.555589 0.126 Uiso 0.5 1 calc R U P A 2
C371 C 0.15058(17) 0.16965(16) 0.9744(2) 0.118(4) Uani 0.5 1 d D U P C -1
H371 H 0.134232 0.167848 0.954867 0.142 Uiso 0.5 1 calc R U P C -1
C304 C 0.35096(15) 0.48639(19) 0.4652(2) 0.111(3) Uani 0.5 1 d D U P D 1
H304 H 0.363321 0.482557 0.443750 0.133 Uiso 0.5 1 calc R U P D 1
C374 C 0.1541(2) 0.1658(2) 1.0336(5) 0.128(4) Uani 0.5 1 d D U P C -2
H374 H 0.140409 0.161042 1.059413 0.153 Uiso 0.5 1 calc R U P C -2
C301 C 0.3166(2) 0.4994(2) 0.5246(3) 0.116(3) Uani 0.5 1 d D U P D 1
H301 H 0.304079 0.502812 0.546361 0.139 Uiso 0.5 1 calc R U P D 1
C401 C 0.3143(2) 0.4967(2) 0.4676(3) 0.117(3) Uani 0.5 1 d D U P D 2
H401 H 0.299813 0.497593 0.446692 0.140 Uiso 0.5 1 calc R U P D 2
C400 C 0.3140(2) 0.4681(2) 0.4697(3) 0.114(3) Uani 0.5 1 d D U P D 2
H400 H 0.299912 0.451035 0.450888 0.137 Uiso 0.5 1 calc R U P D 2
C303 C 0.35001(13) 0.5146(2) 0.4636(2) 0.113(3) Uani 0.5 1 d D U P D 1
H303 H 0.362312 0.529140 0.440116 0.135 Uiso 0.5 1 calc R U P D 1
C403 C 0.35262(14) 0.5175(2) 0.5210(2) 0.121(3) Uani 0.5 1 d D U P D 2
H403 H 0.366678 0.534730 0.539712 0.145 Uiso 0.5 1 calc R U P D 2
C373 C 0.1821(2) 0.1946(2) 1.0360(4) 0.125(4) Uani 0.5 1 d D U P C -2
H373 H 0.186682 0.208195 1.061950 0.150 Uiso 0.5 1 calc R U P C -2
C300 C 0.3162(2) 0.4708(2) 0.5287(3) 0.113(3) Uani 0.5 1 d D U P D 1
H300 H 0.304017 0.455949 0.551942 0.136 Uiso 0.5 1 calc R U P D 1
C370 C 0.17855(16) 0.19863(17) 0.9730(2) 0.114(4) Uani 0.5 1 d D U P C -1
H370 H 0.180486 0.215074 0.953562 0.136 Uiso 0.5 1 calc R U P C -1
C404 C 0.35489(18) 0.4902(2) 0.5266(3) 0.119(3) Uani 0.5 1 d D U P D 2
H404 H 0.369216 0.488934 0.547356 0.143 Uiso 0.5 1 calc R U P D 2
C412 C 0.34511(11) 0.6006(2) 0.5257(3) 0.103(3) Uani 0.5 1 d D U P A 1
H412 H 0.353209 0.614977 0.550914 0.123 Uiso 0.5 1 calc R U P A 1
C411 C 0.34538(13) 0.5729(2) 0.5284(4) 0.102(3) Uani 0.5 1 d D U P A 1
H411 H 0.353579 0.568205 0.555222 0.123 Uiso 0.5 1 calc R U P A 1
C415 C 0.32161(19) 0.5589(3) 0.4526(4) 0.098(3) Uani 0.5 1 d D U P A 1
H415 H 0.313431 0.544732 0.427108 0.117 Uiso 0.5 1 calc R U P A 1
C414 C 0.32169(18) 0.5870(2) 0.4510(4) 0.099(3) Uani 0.5 1 d D U P A 1
H414 H 0.313510 0.591815 0.424245 0.119 Uiso 0.5 1 calc R U P A 1
C502 C 0.1806(5) 0.2120(6) 0.6956(9) 0.169(6) Uani 0.5 1 d D U P E 2
H50A H 0.165520 0.211292 0.718429 0.253 Uiso 0.5 1 calc R U P E 2
H50B H 0.188949 0.231268 0.677325 0.253 Uiso 0.5 1 calc R U P E 2
H50C H 0.170274 0.193883 0.674824 0.253 Uiso 0.5 1 calc R U P E 2
C500 C 0.1938(6) 0.1805(4) 0.7484(7) 0.169(6) Uani 0.5 1 d D U P E 2
H50D H 0.177861 0.179027 0.770289 0.253 Uiso 0.5 1 calc R U P E 2
H50E H 0.184293 0.162761 0.726757 0.253 Uiso 0.5 1 calc R U P E 2
H50F H 0.210621 0.179962 0.765782 0.253 Uiso 0.5 1 calc R U P E 2
C501 C 0.2313(5) 0.2122(7) 0.6881(9) 0.187(7) Uani 0.5 1 d D U P E 2
H50G H 0.247981 0.211715 0.706039 0.280 Uiso 0.5 1 calc R U P E 2
H50H H 0.221580 0.194143 0.667230 0.280 Uiso 0.5 1 calc R U P E 2
H50I H 0.240256 0.231528 0.669731 0.280 Uiso 0.5 1 calc R U P E 2
C511 C 0.3219(6) 0.4835(4) 0.2552(8) 0.166(6) Uani 0.5 1 d D U P F 2
H51A H 0.299214 0.473972 0.259359 0.249 Uiso 0.5 1 calc R U P F 2
H51B H 0.332090 0.488319 0.285759 0.249 Uiso 0.5 1 calc R U P F 2
H51C H 0.329726 0.502798 0.237054 0.249 Uiso 0.5 1 calc R U P F 2
C510 C 0.3635(3) 0.4750(6) 0.2228(10) 0.169(6) Uani 0.5 1 d D U P F 2
H51D H 0.373601 0.478041 0.253266 0.254 Uiso 0.5 1 calc R U P F 2
H51E H 0.367775 0.461117 0.203725 0.254 Uiso 0.5 1 calc R U P F 2
H51F H 0.371741 0.495265 0.207144 0.254 Uiso 0.5 1 calc R U P F 2
C512 C 0.3118(6) 0.4554(6) 0.1832(6) 0.185(8) Uani 0.5 1 d D U P F 2
H51G H 0.289287 0.445982 0.189144 0.278 Uiso 0.5 1 calc R U P F 2
H51H H 0.319430 0.475383 0.167133 0.278 Uiso 0.5 1 calc R U P F 2
H51I H 0.315463 0.441235 0.163715 0.278 Uiso 0.5 1 calc R U P F 2
C522 C 0.3506(6) 0.4653(7) 0.8295(6) 0.176(7) Uani 0.5 1 d D U P G 2
H52A H 0.373412 0.475213 0.831207 0.264 Uiso 0.5 1 calc R U P G 2
H52B H 0.343602 0.477145 0.848453 0.264 Uiso 0.5 1 calc R U P G 2
H52C H 0.341095 0.443818 0.841376 0.264 Uiso 0.5 1 calc R U P G 2
C521 C 0.3568(6) 0.4991(4) 0.7664(9) 0.163(6) Uani 0.5 1 d D U P G 2
H52D H 0.379534 0.508042 0.767447 0.244 Uiso 0.5 1 calc R U P G 2
H52E H 0.350489 0.501253 0.734892 0.244 Uiso 0.5 1 calc R U P G 2
H52F H 0.350686 0.510232 0.788534 0.244 Uiso 0.5 1 calc R U P G 2
C520 C 0.3056(4) 0.4492(7) 0.7788(10) 0.164(6) Uani 0.5 1 d D U P G 2
H52G H 0.298486 0.448438 0.746680 0.246 Uiso 0.5 1 calc R U P G 2
H52H H 0.296489 0.427878 0.791051 0.246 Uiso 0.5 1 calc R U P G 2
H52I H 0.298996 0.461205 0.798128 0.246 Uiso 0.5 1 calc R U P G 2
C4_1 C 0.14847(3) 0.29694(7) 0.15903(10) 0.105(4) Uani 1 2 d DS TU P . .
C5_1 C 0.10549(17) 0.2620(2) 0.2076(3) 0.117(3) Uani 1 1 d D U . . .
H5A_1 H 0.099071 0.251333 0.237779 0.175 Uiso 1 1 calc R U . . .
H5B_1 H 0.096310 0.275399 0.203482 0.175 Uiso 1 1 calc R U . . .
H5C_1 H 0.098233 0.246362 0.182568 0.175 Uiso 1 1 calc R U . . .
C2_1 C 0.14088(5) 0.28176(10) 0.20587(7) 0.098(3) Uani 1 2 d DS TU P . .
C1_1 C 0.15245(13) 0.3049(3) 0.2463(4) 0.089(2) Uani 1 2 d DS TU P . .
H4A_1 H 0.14133(10) 0.28095(6) 0.13462(7) 0.134 Uiso 0.5 1 d D U P H -1
H4B_1 H 0.13819(5) 0.30939(4) 0.15510(12) 0.134 Uiso 1 1 d D U . I -1
C5_2 C 0.22891(17) 0.40702(19) 0.2930(3) 0.119(3) Uani 1 1 d D U . . .
H5A_2 H 0.226039 0.401403 0.326065 0.179 Uiso 1 1 calc R U . . .
H5B_2 H 0.240634 0.398219 0.277977 0.179 Uiso 1 1 calc R U . . .
H5C_2 H 0.240542 0.429843 0.289814 0.179 Uiso 1 1 calc R U . . .
C1_2 C 0.17907(11) 0.3581(2) 0.2763(5) 0.086(2) Uani 1 2 d DS TU P . .
C2_2 C 0.19697(5) 0.39394(10) 0.26955(9) 0.098(3) Uani 1 2 d DS TU P . .
C3_2 C 0.20130(3) 0.40260(5) 0.21813(19) 0.140(5) Uani 1 2 d DS TU P . .
H3A_2 H 0.20244(6) 0.42291(4) 0.21501(12) 0.210 Uiso 0.5 1 d D U P J -1
H3B_2 H 0.22114(4) 0.40448(6) 0.20811(9) 0.210 Uiso 1 1 d D U . K -1
C4_3 C 0.10547(18) 0.2614(2) 0.7835(3) 0.125(3) Uani 1 1 d D U . . .
H4A_3 H 0.096399 0.275051 0.785684 0.188 Uiso 1 1 calc R U . . .
H4B_3 H 0.099575 0.250217 0.753733 0.188 Uiso 1 1 calc R U . . .
H4C_3 H 0.097611 0.246289 0.809203 0.188 Uiso 1 1 calc R U . . .
C3_3 C 0.14813(3) 0.29626(7) 0.83531(13) 0.134(4) Uani 1 2 d DS TU P . .
C2_3 C 0.14038(5) 0.28077(10) 0.78658(7) 0.103(3) Uani 1 2 d DS TU P . .
C1_3 C 0.15264(14) 0.3053(3) 0.7486(4) 0.098(3) Uani 1 2 d DS TU P . .
H3A_3 H 0.13884(6) 0.30975(4) 0.83610(13) 0.147 Uiso 1 1 d D U . L -1
H3B_3 H 0.13733(11) 0.27915(6) 0.85771(7) 0.147 Uiso 0.5 1 d D U P M -1
C3_4 C 0.1761(5) 0.4062(4) 0.7397(8) 0.128(6) Uani 0.5 1 d D U P N -1
H3A_4 H 0.162402 0.402029 0.712740 0.192 Uiso 0.5 1 calc R U P N -1
H3B_4 H 0.163410 0.395613 0.767211 0.192 Uiso 0.5 1 calc R U P N -1
H3C_4 H 0.188153 0.428753 0.745451 0.192 Uiso 0.5 1 calc R U P N -1
C5_4 C 0.2216(4) 0.4116(4) 0.6916(6) 0.162(8) Uani 0.5 1 d D U P N -1
H5A_4 H 0.235156 0.402694 0.687048 0.243 Uiso 0.5 1 calc R U P N -1
H5B_4 H 0.210295 0.409870 0.662561 0.243 Uiso 0.5 1 calc R U P N -1
H5C_4 H 0.234263 0.433733 0.700204 0.243 Uiso 0.5 1 calc R U P N -1
C4_4 C 0.2191(4) 0.4008(5) 0.7723(6) 0.147(8) Uani 0.5 1 d D U P N -1
H4A_4 H 0.233609 0.393076 0.766652 0.221 Uiso 0.5 1 calc R U P N -1
H4B_4 H 0.230896 0.423384 0.777827 0.221 Uiso 0.5 1 calc R U P N -1
H4C_4 H 0.206153 0.390244 0.799587 0.221 Uiso 0.5 1 calc R U P N -1
C2_4 C 0.1982(4) 0.3941(2) 0.7301(4) 0.111(3) Uani 0.5 1 d D U P N -1
C1_4 C 0.17938(12) 0.3588(2) 0.7205(5) 0.098(3) Uani 1 2 d DS TU P . .
C3_5 C 0.2115(7) 0.2206(5) 0.6691(5) 0.182(7) Uani 0.5 1 d D U P E 1
H3A_5 H 0.203048 0.234470 0.663160 0.273 Uiso 0.5 1 calc R U P E 1
H3B_5 H 0.233844 0.231487 0.661311 0.273 Uiso 0.5 1 calc R U P E 1
H3C_5 H 0.200448 0.201788 0.649782 0.273 Uiso 0.5 1 calc R U P E 1
C1_5 C 0.22448(13) 0.23985(19) 0.7521(3) 0.128(3) Uani 1 1 d D U . . .
C4_5 C 0.1726(3) 0.1942(5) 0.7342(8) 0.163(6) Uani 0.5 1 d D U P E 1
H4A_5 H 0.164143 0.208245 0.730049 0.244 Uiso 0.5 1 calc R U P E 1
H4B_5 H 0.161125 0.175773 0.714197 0.244 Uiso 0.5 1 calc R U P E 1
H4C_5 H 0.170269 0.187538 0.766849 0.244 Uiso 0.5 1 calc R U P E 1
C2_5 C 0.2072(3) 0.2112(3) 0.7209(4) 0.158(3) Uani 1 1 d D U . . .
C5_5 C 0.2208(6) 0.1900(5) 0.7270(8) 0.160(5) Uani 0.5 1 d D U P E 1
H5A_5 H 0.209583 0.171670 0.706910 0.241 Uiso 0.5 1 calc R U P E 1
H5B_5 H 0.242973 0.201366 0.718476 0.241 Uiso 0.5 1 calc R U P E 1
H5C_5 H 0.218620 0.183346 0.759617 0.241 Uiso 0.5 1 calc R U P E 1
C5_6 C 0.2813(3) 0.3269(3) 0.6912(4) 0.190(5) Uani 1 1 d D U . . .
H5A_6 H 0.296433 0.319518 0.692621 0.286 Uiso 1 1 calc R U . . .
H5B_6 H 0.263594 0.312670 0.671548 0.286 Uiso 1 1 calc R U . . .
H5C_6 H 0.291407 0.347950 0.677836 0.286 Uiso 1 1 calc R U . . .
C1_6 C 0.25570(12) 0.29533(17) 0.7636(3) 0.115(2) Uani 1 1 d D U . . .
C4_6 C 0.2970(2) 0.3517(2) 0.7700(4) 0.167(4) Uani 1 1 d D U . . .
H4A_6 H 0.312491 0.344981 0.773573 0.250 Uiso 1 1 calc R U . . .
H4B_6 H 0.306592 0.371981 0.754158 0.250 Uiso 1 1 calc R U . . .
H4C_6 H 0.289499 0.353580 0.800789 0.250 Uiso 1 1 calc R U . . .
C2_6 C 0.2695(2) 0.3275(2) 0.7411(3) 0.136(3) Uani 1 1 d D U . . .
C3_6 C 0.2466(2) 0.3389(2) 0.7367(4) 0.145(4) Uani 1 1 d D U . . .
H3A_6 H 0.256839 0.359567 0.722063 0.217 Uiso 1 1 calc R U . . .
H3B_6 H 0.228880 0.324213 0.717454 0.217 Uiso 1 1 calc R U . . .
H3C_6 H 0.239051 0.340231 0.767727 0.217 Uiso 1 1 calc R U . . .
C3_7 C 0.2923(2) 0.3405(3) 0.1995(4) 0.168(4) Uani 1 1 d D U . . .
H3A_7 H 0.312020 0.343217 0.211915 0.252 Uiso 1 1 calc R U . . .
H3B_7 H 0.280691 0.320099 0.184234 0.252 Uiso 1 1 calc R U . . .
H3C_7 H 0.296826 0.357088 0.176796 0.252 Uiso 1 1 calc R U . . .
C5_7 C 0.2423(2) 0.3383(3) 0.2208(5) 0.181(5) Uani 1 1 d D U . . .
H5A_7 H 0.230131 0.339571 0.246853 0.272 Uiso 1 1 calc R U . . .
H5B_7 H 0.246543 0.354847 0.198224 0.272 Uiso 1 1 calc R U . . .
H5C_7 H 0.230408 0.317858 0.205662 0.272 Uiso 1 1 calc R U . . .
C4_7 C 0.2655(3) 0.3157(2) 0.2736(4) 0.162(4) Uani 1 1 d D U . . .
H4A_7 H 0.252947 0.316615 0.299376 0.242 Uiso 1 1 calc R U . . .
H4B_7 H 0.253723 0.295533 0.257609 0.242 Uiso 1 1 calc R U . . .
H4C_7 H 0.285029 0.317926 0.285881 0.242 Uiso 1 1 calc R U . . .
C2_7 C 0.2730(2) 0.3424(2) 0.2390(3) 0.132(3) Uani 1 1 d D U . . .
C1_7 C 0.29036(11) 0.37376(17) 0.2644(3) 0.113(2) Uani 1 1 d D U . . .
C3_8 C 0.3493(5) 0.4585(5) 0.1903(7) 0.163(6) Uani 0.5 1 d D U P F 1
H3A_8 H 0.336753 0.439460 0.172111 0.245 Uiso 0.5 1 calc R U P F 1
H3B_8 H 0.356881 0.476814 0.169858 0.245 Uiso 0.5 1 calc R U P F 1
H3C_8 H 0.367148 0.457980 0.204144 0.245 Uiso 0.5 1 calc R U P F 1
C1_8 C 0.31660(12) 0.43090(18) 0.2584(3) 0.126(3) Uani 1 1 d D U . . .
C5_8 C 0.3495(6) 0.4906(3) 0.2563(7) 0.168(7) Uani 0.5 1 d D U P F 1
H5A_8 H 0.366789 0.489319 0.270865 0.252 Uiso 0.5 1 calc R U P F 1
H5B_8 H 0.357932 0.508491 0.234988 0.252 Uiso 0.5 1 calc R U P F 1
H5C_8 H 0.337046 0.493295 0.280542 0.252 Uiso 0.5 1 calc R U P F 1
C2_8 C 0.3290(2) 0.4607(2) 0.2293(4) 0.157(3) Uani 1 1 d D U . . .
C4_8 C 0.3030(4) 0.4650(6) 0.2082(9) 0.166(6) Uani 0.5 1 d D U P F 1
H4A_8 H 0.288806 0.446286 0.190182 0.249 Uiso 0.5 1 calc R U P F 1
H4B_8 H 0.291236 0.468053 0.233158 0.249 Uiso 0.5 1 calc R U P F 1
H4C_8 H 0.312122 0.483250 0.187604 0.249 Uiso 0.5 1 calc R U P F 1
C3_9 C 0.4327(2) 0.4224(3) 0.7412(4) 0.175(4) Uani 1 1 d D U . . .
H3A_9 H 0.441875 0.443963 0.752627 0.263 Uiso 1 1 calc R U . . .
H3B_9 H 0.444371 0.412884 0.753991 0.263 Uiso 1 1 calc R U . . .
H3C_9 H 0.433739 0.422530 0.707120 0.263 Uiso 1 1 calc R U . . .
C1_9 C 0.37993(15) 0.41869(16) 0.7393(4) 0.129(3) Uani 1 1 d D U . . .
C4_9 C 0.3867(3) 0.3713(2) 0.7378(4) 0.164(4) Uani 1 1 d D U . . .
H4A_9 H 0.387460 0.372036 0.703687 0.246 Uiso 1 1 calc R U . . .
H4B_9 H 0.399699 0.362915 0.749408 0.246 Uiso 1 1 calc R U . . .
H4C_9 H 0.365078 0.357883 0.748097 0.246 Uiso 1 1 calc R U . . .
C2_9 C 0.3989(2) 0.4038(3) 0.7566(4) 0.149(3) Uani 1 1 d D U . . .
C5_9 C 0.3967(3) 0.3999(3) 0.8088(4) 0.209(5) Uani 1 1 d D U . . .
H5A_9 H 0.404285 0.420346 0.823550 0.314 Uiso 1 1 calc R U . . .
H5B_9 H 0.374839 0.385915 0.817684 0.314 Uiso 1 1 calc R U . . .
H5C_9 H 0.409461 0.390946 0.818995 0.314 Uiso 1 1 calc R U . . .
C3_10 C 0.3663(5) 0.4901(5) 0.8084(9) 0.183(7) Uani 0.5 1 d D U P G 1
H3A_10 H 0.357404 0.500258 0.827408 0.274 Uiso 0.5 1 calc R U P G 1
H3B_10 H 0.375570 0.481016 0.828741 0.274 Uiso 0.5 1 calc R U P G 1
H3C_10 H 0.382387 0.505594 0.787747 0.274 Uiso 0.5 1 calc R U P G 1
C1_10 C 0.35282(17) 0.44772(17) 0.7489(4) 0.136(3) Uani 1 1 d D U . . .
C4_10 C 0.3130(5) 0.4405(5) 0.8084(8) 0.182(7) Uani 0.5 1 d D U P G 1
H4A_10 H 0.297354 0.424686 0.787612 0.273 Uiso 0.5 1 calc R U P G 1
H4B_10 H 0.320274 0.430421 0.830589 0.273 Uiso 0.5 1 calc R U P G 1
H4C_10 H 0.303661 0.451002 0.825476 0.273 Uiso 0.5 1 calc R U P G 1
C2_10 C 0.3408(3) 0.4647(3) 0.7795(4) 0.157(3) Uani 1 1 d D U . . .
C5_10 C 0.3254(6) 0.4790(6) 0.7486(7) 0.172(6) Uani 0.5 1 d D U P G 1
H5A_10 H 0.308775 0.462527 0.729795 0.257 Uiso 0.5 1 calc R U P G 1
H5B_10 H 0.316441 0.488698 0.768558 0.257 Uiso 0.5 1 calc R U P G 1
H5C_10 H 0.341182 0.494907 0.728075 0.257 Uiso 0.5 1 calc R U P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 N7 2.062(6) 4_557 ?
Zn3 N7 2.062(6) . ?
Zn3 N8 2.056(6) . ?
Zn3 N8 2.055(6) 4_557 ?
Zn3 N303 2.111(8) . ?
Zn2 N6 2.052(7) 11 ?
Zn2 N6 2.052(7) . ?
Zn2 N5 2.054(7) 11 ?
Zn2 N5 2.054(7) . ?
Zn2 N302 2.186(7) . ?
Zn1 N3 2.037(7) . ?
Zn1 N4 2.046(7) . ?
Zn1 N2 2.024(7) . ?
Zn1 N1 2.039(8) . ?
Zn1 N301 2.148(5) . ?
N6 C39 1.355(9) . ?
N6 C36 1.395(10) . ?
N7 C42 1.378(9) . ?
N7 C45 1.362(9) . ?
N8 C47 1.387(9) . ?
N8 C50 1.375(9) . ?
N3 C16 1.417(10) . ?
N3 C19 1.380(10) . ?
N5 C34 1.383(10) . ?
N5 C31 1.377(9) . ?
N4 C14 1.384(10) . ?
N4 C11 1.385(10) . ?
N2 C24 1.355(10) . ?
N2 C21 1.388(11) . ?
N303 C373 1.353(10) 4_557 ?
N303 C373 1.353(10) . ?
N303 C370 1.342(8) . ?
N303 C370 1.342(8) 4_557 ?
N1 C29 1.362(10) . ?
N1 C26 1.416(10) . ?
N301 C304 1.357(6) . ?
N301 C400 1.336(8) . ?
N301 C300 1.353(8) . ?
N301 C404 1.414(10) . ?
N302 C340 1.348(8) 11 ?
N302 C340 1.348(8) . ?
N302 C344 1.359(8) . ?
N302 C344 1.359(8) 11 ?
C353 C360 1.464(14) . ?
C353 C354 1.357(9) . ?
C353 C352 1.363(9) . ?
C360 C360 1.405(9) 8_556 ?
C360 C360 1.406(9) 9_556 ?
C39 C38 1.441(11) . ?
C39 C40 1.412(10) . ?
C342 C350 1.396(14) . ?
C342 C343 1.388(8) 11 ?
C342 C343 1.388(8) . ?
C342 C341 1.373(8) . ?
C342 C341 1.373(8) 11 ?
C36 C35 1.387(11) . ?
C36 C37 1.436(11) . ?
C34 C35 1.368(11) . ?
C34 C33 1.432(11) . ?
C31 C30 1.423(10) . ?
C31 C32 1.443(11) . ?
C350 C351 1.363(9) . ?
C350 C355 1.370(9) . ?
C14 C13 1.424(11) . ?
C14 C15 1.352(11) . ?
C47 C46 1.406(10) . ?
C47 C48 1.416(10) . ?
C11 C12 1.479(11) . ?
C11 C10 1.409(12) . ?
C380 C372 1.473(13) . ?
C380 C381 1.371(5) 4_557 ?
C380 C381 1.371(5) . ?
C35 C64 1.423(11) . ?
C50 C49 1.435(11) . ?
C50 C41 1.413(11) 4_557 ?
C42 C41 1.439(11) . ?
C42 C43 1.415(11) . ?
C221 H221 0.9500 . ?
C221 C220 1.391(15) . ?
C221 C1_1 1.393(14) . ?
C16 C15 1.416(12) . ?
C16 C17 1.386(11) . ?
C45 C46 1.388(10) . ?
C45 C44 1.423(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(11) . ?
C67 C67 1.398(17) 12 ?
C67 C66 1.174(9) . ?
C65 C65 1.342(9) 4_556 ?
C65 C64 1.181(9) . ?
C25 C24 1.362(11) . ?
C25 C26 1.383(12) . ?
C25 C62 1.481(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.352(11) . ?
C372 C371 1.358(8) 4_557 ?
C372 C371 1.358(8) . ?
C372 C374 1.342(11) . ?
C372 C374 1.342(11) 4_557 ?
C15 C60 1.470(12) . ?
C24 C23 1.435(12) . ?
C30 C220 1.449(15) . ?
C19 C18 1.385(11) . ?
C19 C20 1.469(12) . ?
C29 C10 1.436(12) . ?
C29 C28 1.448(12) . ?
C222 H222 0.9500 . ?
C222 C1_1 1.385(15) . ?
C222 C1_2 1.375(14) . ?
C26 C27 1.391(11) . ?
C46 C66 1.443(11) . ?
C233 H233 0.9500 . ?
C233 C230 1.409(15) . ?
C233 C1_3 1.391(15) . ?
C12 H12 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.346(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.338(11) . ?
C40 C230 1.452(15) . ?
C310 C302 1.375(10) . ?
C310 C315 1.371(11) . ?
C310 C311 1.398(10) . ?
C310 C411 1.428(10) . ?
C310 C415 1.365(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(11) . ?
C62 C63 1.203(9) . ?
C232 H232 0.9500 . ?
C232 C1_3 1.367(15) . ?
C232 C1_4 1.331(15) . ?
C61 C61 1.323(16) 11 ?
C61 C60 1.196(9) . ?
C63 C63 1.315(16) 10_665 ?
C44 H44 0.9500 . ?
C44 C43 1.325(10) . ?
C21 C22 1.450(11) . ?
C21 C20 1.446(12) . ?
C223 H223 0.9500 . ?
C223 C220 1.445(15) . ?
C223 C1_2 1.329(14) . ?
C240 C243 1.373(7) . ?
C240 C41 1.494(11) . ?
C240 C241 1.367(8) . ?
C230 C231 1.445(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.355(11) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.337(11) . ?
C330 C330 1.420(13) 10_665 ?
C330 C330 1.370(13) 11 ?
C330 C313 1.500(10) . ?
C243 H243 0.9500 . ?
C243 C1_6 1.385(9) . ?
C48 H48 0.9500 . ?
C10 C200 1.494(11) . ?
C37 H37 0.9500 . ?
C302 C301 1.400(8) . ?
C302 C401 1.377(8) . ?
C302 C303 1.390(7) . ?
C302 C403 1.400(7) . ?
C390 C390 1.458(8) 9_557 ?
C390 C390 1.458(8) 8_557 ?
C390 C383 1.461(5) . ?
C200 C201 1.389(8) . ?
C200 C203 1.395(9) . ?
C23 H23 0.9500 . ?
C383 C382 1.375(5) . ?
C383 C382 1.375(5) 4_557 ?
C210 C20 1.465(11) . ?
C210 C213 1.391(9) . ?
C210 C211 1.392(9) . ?
C43 H43 0.9500 . ?
C201 H201 0.9500 . ?
C201 C1_7 1.397(9) . ?
C18 H18 0.9500 . ?
C231 H231 0.9500 . ?
C231 C1_4 1.389(15) . ?
C28 H28 0.9500 . ?
C241 H241 0.9500 . ?
C241 C1_5 1.388(9) . ?
C213 H213 0.9500 . ?
C213 C1_9 1.386(9) . ?
C202 H202 0.9500 . ?
C202 C1_7 1.398(9) . ?
C202 C1_8 1.391(9) . ?
C211 H211 0.9500 . ?
C211 C1_10 1.403(10) . ?
C203 H203 0.9500 . ?
C203 C1_8 1.380(9) . ?
C242 H242 0.9500 . ?
C242 C1_5 1.365(9) . ?
C242 C1_6 1.358(9) . ?
C212 H212 0.9500 . ?
C212 C1_9 1.373(10) . ?
C212 C1_10 1.368(10) . ?
C354 H354 0.9500 . ?
C354 C355 1.397(9) . ?
C352 H352 0.9500 . ?
C352 C351 1.372(9) . ?
C381 H381 0.9500 . ?
C381 C382 1.377(5) . ?
C351 H351 0.9500 . ?
C314 H314 0.9500 . ?
C314 C315 1.391(12) . ?
C314 C313 1.365(11) . ?
C315 H315 0.9500 . ?
C343 H343 0.9500 . ?
C343 C344 1.420(9) . ?
C355 H355 0.9500 . ?
C340 H340 0.9500 . ?
C340 C341 1.404(9) . ?
C341 H341 0.9500 . ?
C382 H382 0.9500 . ?
C313 C312 1.404(9) . ?
C313 C412 1.394(9) . ?
C313 C414 1.364(11) . ?
C312 H312 0.9500 . ?
C312 C311 1.395(12) . ?
C344 H344 0.9500 . ?
C311 H311 0.9500 . ?
C371 H371 0.9500 . ?
C371 C370 1.407(8) . ?
C304 H304 0.9500 . ?
C304 C303 1.418(9) . ?
C374 H374 0.9500 . ?
C374 C373 1.408(11) . ?
C301 H301 0.9500 . ?
C301 C300 1.410(9) . ?
C401 H401 0.9500 . ?
C401 C400 1.406(9) . ?
C400 H400 0.9500 . ?
C303 H303 0.9500 . ?
C403 H403 0.9500 . ?
C403 C404 1.419(9) . ?
C373 H373 0.9500 . ?
C300 H300 0.9500 . ?
C370 H370 0.9500 . ?
C404 H404 0.9500 . ?
C412 H412 0.9500 . ?
C412 C411 1.377(12) . ?
C411 H411 0.9500 . ?
C415 H415 0.9500 . ?
C415 C414 1.391(12) . ?
C414 H414 0.9500 . ?
C502 H50A 0.9800 . ?
C502 H50B 0.9800 . ?
C502 H50C 0.9800 . ?
C502 C2_5 1.516(12) . ?
C500 H50D 0.9800 . ?
C500 H50E 0.9800 . ?
C500 H50F 0.9800 . ?
C500 C2_5 1.538(12) . ?
C501 H50G 0.9800 . ?
C501 H50H 0.9800 . ?
C501 H50I 0.9800 . ?
C501 C2_5 1.500(12) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C511 C2_8 1.528(12) . ?
C510 H51D 0.9800 . ?
C510 H51E 0.9800 . ?
C510 H51F 0.9800 . ?
C510 C2_8 1.495(12) . ?
C512 H51G 0.9800 . ?
C512 H51H 0.9800 . ?
C512 H51I 0.9800 . ?
C512 C2_8 1.523(12) . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C522 C2_10 1.509(13) . ?
C521 H52D 0.9800 . ?
C521 H52E 0.9800 . ?
C521 H52F 0.9800 . ?
C521 C2_10 1.521(13) . ?
C520 H52G 0.9800 . ?
C520 H52H 0.9800 . ?
C520 H52I 0.9800 . ?
C520 C2_10 1.509(13) . ?
C4_1 C2_1 1.492(3) . ?
C4_1 H4A_1 0.98000(11) . ?
C4_1 H4B_1 0.98000(11) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C5_1 C2_1 1.518(7) . ?
C2_1 C1_1 1.526(9) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C5_2 C2_2 1.529(7) . ?
C1_2 C2_2 1.542(9) . ?
C2_2 C3_2 1.521(5) . ?
C3_2 H3A_2 0.98000(11) . ?
C3_2 H3B_2 0.98000(11) . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C4_3 C2_3 1.498(8) . ?
C3_3 C2_3 1.547(4) . ?
C3_3 H3A_3 0.98000(11) . ?
C3_3 H3B_3 0.98000(11) . ?
C2_3 C1_3 1.512(10) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C3_4 C2_4 1.511(11) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C5_4 C2_4 1.517(10) . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C4_4 C2_4 1.513(11) . ?
C2_4 C1_4 1.535(10) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C3_5 C2_5 1.541(10) . ?
C1_5 C2_5 1.522(9) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C4_5 C2_5 1.529(10) . ?
C2_5 C5_5 1.509(10) . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C5_6 C2_6 1.554(9) . ?
C1_6 C2_6 1.526(9) . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C4_6 C2_6 1.528(9) . ?
C2_6 C3_6 1.496(9) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C3_7 C2_7 1.514(9) . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C5_7 C2_7 1.517(9) . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C4_7 C2_7 1.541(9) . ?
C2_7 C1_7 1.529(8) . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C3_8 C2_8 1.543(10) . ?
C1_8 C2_8 1.528(9) . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C5_8 C2_8 1.520(10) . ?
C2_8 C4_8 1.527(10) . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C3_9 C2_9 1.515(9) . ?
C1_9 C2_9 1.534(9) . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C4_9 C2_9 1.502(9) . ?
C2_9 C5_9 1.505(9) . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C3_10 C2_10 1.504(10) . ?
C1_10 C2_10 1.524(9) . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C4_10 C2_10 1.535(11) . ?
C2_10 C5_10 1.552(10) . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 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
N7 Zn3 N7 164.6(3) 4_557 . ?
N7 Zn3 N303 97.71(17) . . ?
N7 Zn3 N303 97.71(17) 4_557 . ?
N8 Zn3 N7 88.7(3) . 4_557 ?
N8 Zn3 N7 89.1(3) . . ?
N8 Zn3 N7 88.7(3) 4_557 . ?
N8 Zn3 N7 89.1(3) 4_557 4_557 ?
N8 Zn3 N8 163.3(3) 4_557 . ?
N8 Zn3 N303 98.37(16) 4_557 . ?
N8 Zn3 N303 98.37(16) . . ?
N6 Zn2 N6 87.3(4) . 11 ?
N6 Zn2 N5 159.8(2) . 11 ?
N6 Zn2 N5 159.8(2) 11 . ?
N6 Zn2 N5 88.6(3) 11 11 ?
N6 Zn2 N5 88.6(3) . . ?
N6 Zn2 N302 101.1(2) 11 . ?
N6 Zn2 N302 101.1(2) . . ?
N5 Zn2 N5 88.3(4) . 11 ?
N5 Zn2 N302 99.2(2) . . ?
N5 Zn2 N302 99.2(2) 11 . ?
N3 Zn1 N4 89.5(3) . . ?
N3 Zn1 N1 167.1(2) . . ?
N3 Zn1 N301 97.6(2) . . ?
N4 Zn1 N301 96.0(2) . . ?
N2 Zn1 N3 88.8(3) . . ?
N2 Zn1 N4 164.9(2) . . ?
N2 Zn1 N1 89.7(3) . . ?
N2 Zn1 N301 99.1(2) . . ?
N1 Zn1 N4 88.7(3) . . ?
N1 Zn1 N301 95.3(2) . . ?
C39 N6 Zn2 129.1(6) . . ?
C39 N6 C36 106.9(7) . . ?
C36 N6 Zn2 123.7(6) . . ?
C42 N7 Zn3 127.1(5) . . ?
C45 N7 Zn3 126.5(6) . . ?
C45 N7 C42 105.2(7) . . ?
C47 N8 Zn3 125.7(6) . . ?
C50 N8 Zn3 127.2(5) . . ?
C50 N8 C47 105.2(7) . . ?
C16 N3 Zn1 127.3(7) . . ?
C19 N3 Zn1 130.0(6) . . ?
C19 N3 C16 102.0(8) . . ?
C34 N5 Zn2 124.9(6) . . ?
C31 N5 Zn2 128.1(6) . . ?
C31 N5 C34 106.2(7) . . ?
C14 N4 Zn1 126.2(7) . . ?
C14 N4 C11 106.3(7) . . ?
C11 N4 Zn1 126.1(6) . . ?
C24 N2 Zn1 126.5(7) . . ?
C24 N2 C21 104.3(8) . . ?
C21 N2 Zn1 128.0(6) . . ?
C373 N303 Zn3 120.7(5) . . ?
C373 N303 Zn3 120.7(5) 4_557 . ?
C373 N303 C373 118.5(11) 4_557 . ?
C370 N303 Zn3 120.5(4) . . ?
C370 N303 Zn3 120.5(4) 4_557 . ?
C370 N303 C373 63.5(6) . 4_557 ?
C370 N303 C373 85.9(7) 4_557 4_557 ?
C370 N303 C370 119.0(9) . 4_557 ?
C29 N1 Zn1 128.8(6) . . ?
C29 N1 C26 104.7(8) . . ?
C26 N1 Zn1 125.9(7) . . ?
C304 N301 Zn1 119.9(5) . . ?
C400 N301 Zn1 121.2(6) . . ?
C400 N301 C404 120.9(7) . . ?
C300 N301 Zn1 119.6(5) . . ?
C300 N301 C304 120.5(7) . . ?
C404 N301 Zn1 117.9(5) . . ?
C340 N302 Zn2 121.2(6) . . ?
C340 N302 Zn2 121.2(6) 11 . ?
C340 N302 C340 84.0(8) 11 . ?
C340 N302 C344 120.4(8) . . ?
C340 N302 C344 67.1(7) 11 . ?
C340 N302 C344 67.1(7) . 11 ?
C340 N302 C344 120.4(8) 11 11 ?
C344 N302 Zn2 118.3(6) 11 . ?
C344 N302 Zn2 118.3(6) . . ?
C344 N302 C344 84.1(8) . 11 ?
C354 C353 C360 124.3(11) . . ?
C354 C353 C352 112.7(12) . . ?
C352 C353 C360 123.0(11) . . ?
C360 C360 C353 119.98(4) 9_556 . ?
C360 C360 C353 119.98(4) 8_556 . ?
C360 C360 C360 119.99(7) 8_556 9_556 ?
N6 C39 C38 111.6(8) . . ?
N6 C39 C40 124.9(9) . . ?
C40 C39 C38 123.5(9) . . ?
C343 C342 C350 124.0(7) 11 . ?
C343 C342 C350 124.0(7) . . ?
C343 C342 C343 79.4(8) 11 . ?
C341 C342 C350 125.8(7) 11 . ?
C341 C342 C350 125.8(7) . . ?
C341 C342 C343 62.9(7) 11 . ?
C341 C342 C343 110.2(8) . . ?
C341 C342 C343 110.2(8) 11 11 ?
C341 C342 C343 62.9(7) . 11 ?
C341 C342 C341 77.5(8) . 11 ?
N6 C36 C37 106.8(8) . . ?
C35 C36 N6 125.4(8) . . ?
C35 C36 C37 127.6(9) . . ?
N5 C34 C33 106.8(8) . . ?
C35 C34 N5 124.4(8) . . ?
C35 C34 C33 128.7(9) . . ?
N5 C31 C30 125.3(9) . . ?
N5 C31 C32 111.7(8) . . ?
C30 C31 C32 123.0(9) . . ?
C351 C350 C342 123.2(11) . . ?
C351 C350 C355 113.2(12) . . ?
C355 C350 C342 123.5(11) . . ?
N4 C14 C13 108.1(9) . . ?
C15 C14 N4 123.8(9) . . ?
C15 C14 C13 128.0(9) . . ?
N8 C47 C46 122.7(8) . . ?
N8 C47 C48 109.4(8) . . ?
C46 C47 C48 127.9(8) . . ?
N4 C11 C12 111.5(8) . . ?
N4 C11 C10 127.1(8) . . ?
C10 C11 C12 121.4(10) . . ?
C381 C380 C372 118.7(4) . . ?
C381 C380 C372 118.7(4) 4_557 . ?
C381 C380 C381 122.6(7) . 4_557 ?
C36 C35 C64 116.1(8) . . ?
C34 C35 C36 126.6(8) . . ?
C34 C35 C64 117.3(8) . . ?
N8 C50 C49 110.7(7) . . ?
N8 C50 C41 125.9(8) . 4_557 ?
C41 C50 C49 123.2(8) 4_557 . ?
N7 C42 C41 125.3(8) . . ?
N7 C42 C43 110.1(7) . . ?
C43 C42 C41 124.4(8) . . ?
C220 C221 H221 119.2 . . ?
C220 C221 C1_1 121.5(11) . . ?
C1_1 C221 H221 119.2 . . ?
C15 C16 N3 120.2(9) . . ?
C17 C16 N3 111.1(9) . . ?
C17 C16 C15 128.6(9) . . ?
N7 C45 C46 123.2(8) . . ?
N7 C45 C44 109.8(8) . . ?
C46 C45 C44 126.9(8) . . ?
C14 C13 H13 124.0 . . ?
C12 C13 C14 112.0(9) . . ?
C12 C13 H13 124.0 . . ?
C66 C67 C67 170.9(6) . 12 ?
C64 C65 C65 174.7(6) . 4_556 ?
C24 C25 C26 129.9(9) . . ?
C24 C25 C62 115.9(9) . . ?
C26 C25 C62 114.0(9) . . ?
C39 C38 H38 127.9 . . ?
C37 C38 C39 104.2(9) . . ?
C37 C38 H38 127.9 . . ?
C371 C372 C380 126.1(5) . . ?
C371 C372 C380 126.1(5) 4_557 . ?
C371 C372 C371 107.8(10) 4_557 . ?
C374 C372 C380 126.1(6) 4_557 . ?
C374 C372 C380 126.1(6) . . ?
C374 C372 C371 79.5(7) 4_557 4_557 ?
C374 C372 C371 59.2(7) . 4_557 ?
C374 C372 C374 107.8(13) . 4_557 ?
C14 C15 C16 130.5(9) . . ?
C14 C15 C60 116.1(9) . . ?
C16 C15 C60 113.0(9) . . ?
N2 C24 C25 124.0(9) . . ?
N2 C24 C23 109.5(9) . . ?
C25 C24 C23 126.4(9) . . ?
C31 C30 C31 123.2(12) . 11 ?
C31 C30 C220 118.4(6) . . ?
C31 C30 C220 118.4(6) 11 . ?
N3 C19 C18 112.4(9) . . ?
N3 C19 C20 123.5(9) . . ?
C18 C19 C20 124.2(10) . . ?
N1 C29 C10 124.9(9) . . ?
N1 C29 C28 112.3(8) . . ?
C10 C29 C28 122.7(10) . . ?
C1_1 C222 H222 118.2 . . ?
C1_2 C222 H222 118.2 . . ?
C1_2 C222 C1_1 123.6(11) . . ?
C25 C26 N1 121.4(9) . . ?
C25 C26 C27 130.3(9) . . ?
C27 C26 N1 108.2(9) . . ?
C65 C64 C35 168.8(9) . . ?
C47 C46 C66 113.7(8) . . ?
C45 C46 C47 129.2(8) . . ?
C45 C46 C66 117.1(8) . . ?
C230 C233 H233 117.9 . . ?
C1_3 C233 H233 117.9 . . ?
C1_3 C233 C230 124.3(12) . . ?
C11 C12 H12 129.0 . . ?
C13 C12 C11 102.1(9) . . ?
C13 C12 H12 129.0 . . ?
C50 C49 H49 127.1 . . ?
C48 C49 C50 105.8(8) . . ?
C48 C49 H49 127.1 . . ?
C31 C32 H32 128.3 . . ?
C33 C32 C31 103.3(9) . . ?
C33 C32 H32 128.3 . . ?
C39 C40 C39 124.0(12) 11 . ?
C39 C40 C230 118.0(6) 11 . ?
C39 C40 C230 118.0(6) . . ?
C302 C310 C311 120.7(8) . . ?
C302 C310 C411 120.4(7) . . ?
C315 C310 C302 121.0(8) . . ?
C315 C310 C311 118.3(9) . . ?
C415 C310 C302 120.9(8) . . ?
C415 C310 C411 118.8(8) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(9) . . ?
C18 C17 H17 126.4 . . ?
C63 C62 C25 169.1(9) . . ?
C1_3 C232 H232 116.0 . . ?
C1_4 C232 H232 116.0 . . ?
C1_4 C232 C1_3 127.9(13) . . ?
C60 C61 C61 173.1(6) . 11 ?
C62 C63 C63 170.8(6) . 10_665 ?
C45 C44 H44 126.1 . . ?
C43 C44 C45 107.7(8) . . ?
C43 C44 H44 126.1 . . ?
N2 C21 C22 112.8(9) . . ?
N2 C21 C20 126.2(8) . . ?
C20 C21 C22 121.0(10) . . ?
C220 C223 H223 119.6 . . ?
C1_2 C223 H223 119.6 . . ?
C1_2 C223 C220 120.9(12) . . ?
C243 C240 C41 118.5(7) . . ?
C241 C240 C243 119.4(8) . . ?
C241 C240 C41 122.1(7) . . ?
C233 C230 C40 125.4(11) . . ?
C233 C230 C231 113.9(12) . . ?
C231 C230 C40 120.7(11) . . ?
C26 C27 H27 124.2 . . ?
C28 C27 C26 111.6(9) . . ?
C28 C27 H27 124.2 . . ?
C67 C66 C46 168.4(9) . . ?
C34 C33 H33 124.0 . . ?
C32 C33 C34 111.9(9) . . ?
C32 C33 H33 124.0 . . ?
C21 C22 H22 128.7 . . ?
C23 C22 C21 102.6(9) . . ?
C23 C22 H22 128.7 . . ?
C61 C60 C15 168.4(9) . . ?
C330 C330 C330 119.992(8) 11 10_665 ?
C330 C330 C313 120.3(3) 11 . ?
C330 C330 C313 119.7(3) 10_665 . ?
C240 C243 H243 120.3 . . ?
C240 C243 C1_6 119.5(7) . . ?
C1_6 C243 H243 120.3 . . ?
C47 C48 H48 125.6 . . ?
C49 C48 C47 108.8(8) . . ?
C49 C48 H48 125.6 . . ?
C50 C41 C42 123.8(8) 4_557 . ?
C50 C41 C240 118.4(7) 4_557 . ?
C42 C41 C240 117.6(7) . . ?
C11 C10 C29 122.8(9) . . ?
C11 C10 C200 118.9(8) . . ?
C29 C10 C200 118.1(8) . . ?
C36 C37 H37 124.7 . . ?
C38 C37 C36 110.5(9) . . ?
C38 C37 H37 124.7 . . ?
C310 C302 C301 125.6(7) . . ?
C310 C302 C401 127.0(6) . . ?
C310 C302 C303 126.1(6) . . ?
C310 C302 C403 125.1(6) . . ?
C401 C302 C403 107.9(7) . . ?
C303 C302 C301 108.2(7) . . ?
C221 C220 C30 123.5(11) . . ?
C221 C220 C223 117.8(12) . . ?
C223 C220 C30 118.7(11) . . ?
C390 C390 C390 119.994(1) 9_557 8_557 ?
C390 C390 C383 120.003(3) 9_557 . ?
C390 C390 C383 120.003(3) 8_557 . ?
C201 C200 C10 118.4(7) . . ?
C201 C200 C203 120.1(8) . . ?
C203 C200 C10 121.5(7) . . ?
C24 C23 H23 124.6 . . ?
C22 C23 C24 110.9(9) . . ?
C22 C23 H23 124.6 . . ?
C382 C383 C390 119.6(3) . . ?
C382 C383 C390 119.6(3) 4_557 . ?
C382 C383 C382 120.8(7) 4_557 . ?
C213 C210 C20 119.2(8) . . ?
C213 C210 C211 120.9(8) . . ?
C211 C210 C20 119.9(8) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 C42 107.2(8) . . ?
C44 C43 H43 126.4 . . ?
C200 C201 H201 120.6 . . ?
C200 C201 C1_7 118.7(7) . . ?
C1_7 C201 H201 120.6 . . ?
C19 C18 H18 126.4 . . ?
C17 C18 C19 107.3(9) . . ?
C17 C18 H18 126.4 . . ?
C230 C231 H231 118.4 . . ?
C1_4 C231 C230 123.2(12) . . ?
C1_4 C231 H231 118.4 . . ?
C21 C20 C19 122.3(9) . . ?
C21 C20 C210 119.4(8) . . ?
C210 C20 C19 118.3(8) . . ?
C29 C28 H28 128.5 . . ?
C27 C28 C29 103.1(9) . . ?
C27 C28 H28 128.5 . . ?
C240 C241 H241 118.7 . . ?
C240 C241 C1_5 122.6(8) . . ?
C1_5 C241 H241 118.7 . . ?
C210 C213 H213 120.0 . . ?
C1_9 C213 C210 119.9(8) . . ?
C1_9 C213 H213 120.0 . . ?
C1_7 C202 H202 118.5 . . ?
C1_8 C202 H202 118.5 . . ?
C1_8 C202 C1_7 123.1(8) . . ?
C210 C211 H211 120.5 . . ?
C210 C211 C1_10 119.0(8) . . ?
C1_10 C211 H211 120.5 . . ?
C200 C203 H203 118.6 . . ?
C1_8 C203 C200 122.9(8) . . ?
C1_8 C203 H203 118.6 . . ?
C1_5 C242 H242 118.1 . . ?
C1_6 C242 H242 118.1 . . ?
C1_6 C242 C1_5 123.7(9) . . ?
C1_9 C212 H212 118.1 . . ?
C1_10 C212 H212 118.1 . . ?
C1_10 C212 C1_9 123.8(9) . . ?
C353 C354 H354 119.0 . . ?
C353 C354 C355 122.0(13) . . ?
C355 C354 H354 119.0 . . ?
C353 C352 H352 117.0 . . ?
C353 C352 C351 126.0(13) . . ?
C351 C352 H352 117.0 . . ?
C380 C381 H381 120.8 . . ?
C380 C381 C382 118.4(6) . . ?
C382 C381 H381 120.8 . . ?
C350 C351 C352 121.7(13) . . ?
C350 C351 H351 119.1 . . ?
C352 C351 H351 119.1 . . ?
C315 C314 H314 119.3 . . ?
C313 C314 H314 119.3 . . ?
C313 C314 C315 121.4(11) . . ?
C310 C315 C314 120.6(11) . . ?
C310 C315 H315 119.7 . . ?
C314 C315 H315 119.7 . . ?
C342 C343 H343 117.3 . . ?
C342 C343 C344 125.3(9) . . ?
C344 C343 H343 117.3 . . ?
C350 C355 C354 124.3(13) . . ?
C350 C355 H355 117.8 . . ?
C354 C355 H355 117.8 . . ?
N302 C340 H340 121.2 . . ?
N302 C340 C341 117.5(9) . . ?
C341 C340 H340 121.2 . . ?
C342 C341 C340 128.0(10) . . ?
C342 C341 H341 116.0 . . ?
C340 C341 H341 116.0 . . ?
C383 C382 C381 119.9(6) . . ?
C383 C382 H382 120.0 . . ?
C381 C382 H382 120.0 . . ?
C314 C313 C330 121.4(8) . . ?
C314 C313 C312 119.4(8) . . ?
C312 C313 C330 119.2(8) . . ?
C412 C313 C330 120.2(8) . . ?
C414 C313 C330 121.4(8) . . ?
C414 C313 C412 118.3(8) . . ?
C313 C312 H312 120.7 . . ?
C311 C312 C313 118.6(9) . . ?
C311 C312 H312 120.7 . . ?
N302 C344 C343 118.6(9) . . ?
N302 C344 H344 120.7 . . ?
C343 C344 H344 120.7 . . ?
C310 C311 H311 119.2 . . ?
C312 C311 C310 121.6(9) . . ?
C312 C311 H311 119.2 . . ?
C372 C371 H371 115.7 . . ?
C372 C371 C370 128.5(8) . . ?
C370 C371 H371 115.7 . . ?
N301 C304 H304 121.0 . . ?
N301 C304 C303 118.0(7) . . ?
C303 C304 H304 121.0 . . ?
C372 C374 H374 115.4 . . ?
C372 C374 C373 129.3(12) . . ?
C373 C374 H374 115.4 . . ?
C302 C301 H301 116.0 . . ?
C302 C301 C300 127.9(9) . . ?
C300 C301 H301 116.0 . . ?
C302 C401 H401 116.5 . . ?
C302 C401 C400 127.1(9) . . ?
C400 C401 H401 116.5 . . ?
N301 C400 C401 120.0(9) . . ?
N301 C400 H400 120.0 . . ?
C401 C400 H400 120.0 . . ?
C302 C303 C304 127.6(7) . . ?
C302 C303 H303 116.2 . . ?
C304 C303 H303 116.2 . . ?
C302 C403 H403 114.5 . . ?
C302 C403 C404 130.9(7) . . ?
C404 C403 H403 114.5 . . ?
N303 C373 C374 117.6(10) . . ?
N303 C373 H373 121.2 . . ?
C374 C373 H373 121.2 . . ?
N301 C300 C301 117.8(9) . . ?
N301 C300 H300 121.1 . . ?
C301 C300 H300 121.1 . . ?
N303 C370 C371 118.1(7) . . ?
N303 C370 H370 120.9 . . ?
C371 C370 H370 120.9 . . ?
N301 C404 C403 113.2(7) . . ?
N301 C404 H404 123.4 . . ?
C403 C404 H404 123.4 . . ?
C313 C412 H412 119.3 . . ?
C411 C412 C313 121.4(8) . . ?
C411 C412 H412 119.3 . . ?
C310 C411 H411 120.4 . . ?
C412 C411 C310 119.3(9) . . ?
C412 C411 H411 120.4 . . ?
C310 C415 H415 119.7 . . ?
C310 C415 C414 120.5(11) . . ?
C414 C415 H415 119.7 . . ?
C313 C414 C415 121.8(11) . . ?
C313 C414 H414 119.1 . . ?
C415 C414 H414 119.1 . . ?
H50A C502 H50B 109.5 . . ?
H50A C502 H50C 109.5 . . ?
H50B C502 H50C 109.5 . . ?
C2_5 C502 H50A 109.5 . . ?
C2_5 C502 H50B 109.5 . . ?
C2_5 C502 H50C 109.5 . . ?
H50D C500 H50E 109.5 . . ?
H50D C500 H50F 109.5 . . ?
H50E C500 H50F 109.5 . . ?
C2_5 C500 H50D 109.5 . . ?
C2_5 C500 H50E 109.5 . . ?
C2_5 C500 H50F 109.5 . . ?
H50G C501 H50H 109.5 . . ?
H50G C501 H50I 109.5 . . ?
H50H C501 H50I 109.5 . . ?
C2_5 C501 H50G 109.5 . . ?
C2_5 C501 H50H 109.5 . . ?
C2_5 C501 H50I 109.5 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C2_8 C511 H51A 109.5 . . ?
C2_8 C511 H51B 109.5 . . ?
C2_8 C511 H51C 109.5 . . ?
H51D C510 H51E 109.5 . . ?
H51D C510 H51F 109.5 . . ?
H51E C510 H51F 109.5 . . ?
C2_8 C510 H51D 109.5 . . ?
C2_8 C510 H51E 109.5 . . ?
C2_8 C510 H51F 109.5 . . ?
H51G C512 H51H 109.5 . . ?
H51G C512 H51I 109.5 . . ?
H51H C512 H51I 109.5 . . ?
C2_8 C512 H51G 109.5 . . ?
C2_8 C512 H51H 109.5 . . ?
C2_8 C512 H51I 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C2_10 C522 H52A 109.5 . . ?
C2_10 C522 H52B 109.5 . . ?
C2_10 C522 H52C 109.5 . . ?
H52D C521 H52E 109.5 . . ?
H52D C521 H52F 109.5 . . ?
H52E C521 H52F 109.5 . . ?
C2_10 C521 H52D 109.5 . . ?
C2_10 C521 H52E 109.5 . . ?
C2_10 C521 H52F 109.5 . . ?
H52G C520 H52H 109.5 . . ?
H52G C520 H52I 109.5 . . ?
H52H C520 H52I 109.5 . . ?
C2_10 C520 H52G 109.5 . . ?
C2_10 C520 H52H 109.5 . . ?
C2_10 C520 H52I 109.5 . . ?
C2_1 C4_1 H4A_1 109.9(2) . . ?
C2_1 C4_1 H4B_1 109.9(2) . . ?
H4A_1 C4_1 H4B_1 109.437(16) . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
C4_1 C2_1 C5_1 105.8(4) . . ?
C4_1 C2_1 C5_1 105.8(4) . 11 ?
C4_1 C2_1 C1_1 113.8(6) . . ?
C5_1 C2_1 C5_1 112.1(8) 11 . ?
C5_1 C2_1 C1_1 109.7(4) 11 . ?
C5_1 C2_1 C1_1 109.7(4) . . ?
C221 C1_1 C2_1 120.2(10) . . ?
C222 C1_1 C221 116.8(10) . . ?
C222 C1_1 C2_1 123.0(10) . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
C222 C1_2 C2_2 123.9(10) . . ?
C223 C1_2 C222 119.4(10) . . ?
C223 C1_2 C2_2 116.8(10) . . ?
C5_2 C2_2 C5_2 110.2(8) 11 . ?
C5_2 C2_2 C1_2 108.0(4) . . ?
C5_2 C2_2 C1_2 108.0(4) 11 . ?
C3_2 C2_2 C5_2 109.7(4) . 11 ?
C3_2 C2_2 C5_2 109.7(4) . . ?
C3_2 C2_2 C1_2 111.3(6) . . ?
C2_2 C3_2 H3A_2 107.7(3) . . ?
C2_2 C3_2 H3B_2 107.7(3) . . ?
H3A_2 C3_2 H3B_2 109.437(16) . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
C2_3 C3_3 H3A_3 105.8(3) . . ?
C2_3 C3_3 H3B_3 105.8(3) . . ?
H3A_3 C3_3 H3B_3 109.438(16) . . ?
C4_3 C2_3 C4_3 112.5(8) . 11 ?
C4_3 C2_3 C3_3 106.8(4) . . ?
C4_3 C2_3 C3_3 106.8(4) 11 . ?
C4_3 C2_3 C1_3 109.9(4) . . ?
C4_3 C2_3 C1_3 109.9(4) 11 . ?
C1_3 C2_3 C3_3 110.8(6) . . ?
C233 C1_3 C2_3 117.5(10) . . ?
C232 C1_3 C233 114.9(11) . . ?
C232 C1_3 C2_3 127.6(11) . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
C3_4 C2_4 C5_4 113.5(13) . . ?
C3_4 C2_4 C4_4 108.3(13) . . ?
C3_4 C2_4 C1_4 109.5(11) . . ?
C5_4 C2_4 C1_4 112.1(10) . . ?
C4_4 C2_4 C5_4 102.7(13) . . ?
C4_4 C2_4 C1_4 110.6(11) . . ?
C232 C1_4 C231 115.8(11) . . ?
C232 C1_4 C2_4 123.9(12) . . ?
C231 C1_4 C2_4 120.2(11) . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
C241 C1_5 C2_5 120.3(8) . . ?
C242 C1_5 C241 115.8(8) . . ?
C242 C1_5 C2_5 123.9(9) . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
C502 C2_5 C500 108.6(13) . . ?
C502 C2_5 C1_5 110.4(12) . . ?
C501 C2_5 C502 112.5(13) . . ?
C501 C2_5 C500 107.3(13) . . ?
C501 C2_5 C1_5 105.7(13) . . ?
C1_5 C2_5 C500 112.4(12) . . ?
C1_5 C2_5 C3_5 111.0(11) . . ?
C1_5 C2_5 C4_5 108.6(10) . . ?
C4_5 C2_5 C3_5 110.8(12) . . ?
C5_5 C2_5 C3_5 106.1(12) . . ?
C5_5 C2_5 C1_5 109.8(10) . . ?
C5_5 C2_5 C4_5 110.5(13) . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
C243 C1_6 C2_6 123.1(7) . . ?
C242 C1_6 C243 119.0(7) . . ?
C242 C1_6 C2_6 117.8(8) . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
C1_6 C2_6 C5_6 110.1(8) . . ?
C1_6 C2_6 C4_6 110.0(7) . . ?
C4_6 C2_6 C5_6 108.6(9) . . ?
C3_6 C2_6 C5_6 107.1(8) . . ?
C3_6 C2_6 C1_6 113.5(7) . . ?
C3_6 C2_6 C4_6 107.3(9) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
C3_7 C2_7 C5_7 110.7(8) . . ?
C3_7 C2_7 C4_7 108.6(8) . . ?
C3_7 C2_7 C1_7 111.5(7) . . ?
C5_7 C2_7 C4_7 108.1(9) . . ?
C5_7 C2_7 C1_7 108.4(7) . . ?
C1_7 C2_7 C4_7 109.4(8) . . ?
C201 C1_7 C202 119.2(7) . . ?
C201 C1_7 C2_7 122.2(7) . . ?
C202 C1_7 C2_7 118.6(8) . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_8 C3_8 H3A_8 109.5 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
C202 C1_8 C2_8 122.4(9) . . ?
C203 C1_8 C202 116.0(8) . . ?
C203 C1_8 C2_8 121.6(8) . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
C2_8 C5_8 H5A_8 109.5 . . ?
C2_8 C5_8 H5B_8 109.5 . . ?
C2_8 C5_8 H5C_8 109.5 . . ?
C511 C2_8 C1_8 108.4(11) . . ?
C510 C2_8 C511 109.9(13) . . ?
C510 C2_8 C512 112.2(13) . . ?
C510 C2_8 C1_8 109.6(10) . . ?
C512 C2_8 C511 103.7(13) . . ?
C512 C2_8 C1_8 112.8(11) . . ?
C1_8 C2_8 C3_8 106.9(10) . . ?
C5_8 C2_8 C3_8 107.2(12) . . ?
C5_8 C2_8 C1_8 114.1(10) . . ?
C5_8 C2_8 C4_8 105.5(12) . . ?
C4_8 C2_8 C3_8 110.0(12) . . ?
C4_8 C2_8 C1_8 113.0(10) . . ?
C2_8 C4_8 H4A_8 109.5 . . ?
C2_8 C4_8 H4B_8 109.5 . . ?
C2_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
C213 C1_9 C2_9 115.9(8) . . ?
C212 C1_9 C213 118.1(8) . . ?
C212 C1_9 C2_9 126.1(9) . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
C3_9 C2_9 C1_9 111.4(8) . . ?
C4_9 C2_9 C3_9 105.9(9) . . ?
C4_9 C2_9 C1_9 112.4(8) . . ?
C4_9 C2_9 C5_9 104.9(9) . . ?
C5_9 C2_9 C3_9 110.8(9) . . ?
C5_9 C2_9 C1_9 111.1(9) . . ?
C2_9 C5_9 H5A_9 109.5 . . ?
C2_9 C5_9 H5B_9 109.5 . . ?
C2_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
C211 C1_10 C2_10 118.9(9) . . ?
C212 C1_10 C211 118.3(9) . . ?
C212 C1_10 C2_10 122.8(10) . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
C522 C2_10 C521 103.3(15) . . ?
C522 C2_10 C1_10 110.5(14) . . ?
C521 C2_10 C1_10 110.1(12) . . ?
C520 C2_10 C522 107.4(16) . . ?
C520 C2_10 C521 112.7(16) . . ?
C520 C2_10 C1_10 112.3(13) . . ?
C3_10 C2_10 C1_10 112.6(11) . . ?
C3_10 C2_10 C4_10 113.6(13) . . ?
C3_10 C2_10 C5_10 109.2(13) . . ?
C1_10 C2_10 C4_10 109.1(11) . . ?
C1_10 C2_10 C5_10 109.6(10) . . ?
C4_10 C2_10 C5_10 102.2(12) . . ?
C2_10 C5_10 H5A_10 109.5 . . ?
C2_10 C5_10 H5B_10 109.5 . . ?
C2_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?

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
Zn3 N7 C42 C41 6.4(11) . . . . ?
Zn3 N7 C42 C43 -168.1(5) . . . . ?
Zn3 N7 C45 C46 -9.6(11) . . . . ?
Zn3 N7 C45 C44 168.1(5) . . . . ?
Zn3 N8 C47 C46 12.5(10) . . . . ?
Zn3 N8 C47 C48 -165.8(5) . . . . ?
Zn3 N8 C50 C49 166.5(5) . . . . ?
Zn3 N8 C50 C41 -9.6(11) . . . 4_557 ?
Zn3 N303 C373 C374 180.00(2) . . . . ?
Zn3 N303 C370 C371 180.000(9) . . . . ?
Zn2 N6 C39 C38 175.6(5) . . . . ?
Zn2 N6 C39 C40 -7.4(11) . . . . ?
Zn2 N6 C36 C35 10.6(10) . . . . ?
Zn2 N6 C36 C37 -174.9(4) . . . . ?
Zn2 N5 C34 C35 -15.5(10) . . . . ?
Zn2 N5 C34 C33 168.4(5) . . . . ?
Zn2 N5 C31 C30 10.9(11) . . . . ?
Zn2 N5 C31 C32 -169.7(5) . . . . ?
Zn2 N302 C340 C341 -177.9(5) . . . . ?
Zn2 N302 C344 C343 178.0(5) . . . . ?
Zn1 N3 C16 C15 7.8(9) . . . . ?
Zn1 N3 C16 C17 -172.3(5) . . . . ?
Zn1 N3 C19 C18 172.0(5) . . . . ?
Zn1 N3 C19 C20 -8.7(11) . . . . ?
Zn1 N4 C14 C13 167.9(5) . . . . ?
Zn1 N4 C14 C15 -8.5(10) . . . . ?
Zn1 N4 C11 C12 -167.8(4) . . . . ?
Zn1 N4 C11 C10 9.8(11) . . . . ?
Zn1 N2 C24 C25 -10.0(11) . . . . ?
Zn1 N2 C24 C23 167.8(5) . . . . ?
Zn1 N2 C21 C22 -168.4(5) . . . . ?
Zn1 N2 C21 C20 8.8(12) . . . . ?
Zn1 N1 C29 C10 -6.4(11) . . . . ?
Zn1 N1 C29 C28 172.3(5) . . . . ?
Zn1 N1 C26 C25 4.7(10) . . . . ?
Zn1 N1 C26 C27 -171.3(5) . . . . ?
Zn1 N301 C304 C303 -179.9(3) . . . . ?
Zn1 N301 C400 C401 179.9(4) . . . . ?
Zn1 N301 C300 C301 179.9(3) . . . . ?
Zn1 N301 C404 C403 -179.9(3) . . . . ?
N6 C39 C38 C37 -2.2(8) . . . . ?
N6 C39 C40 C39 9.0(16) . . . 11 ?
N6 C39 C40 C230 -171.7(8) . . . . ?
N6 C36 C35 C34 10.1(12) . . . . ?
N6 C36 C35 C64 -168.9(7) . . . . ?
N6 C36 C37 C38 -0.8(9) . . . . ?
N7 C42 C41 C50 4.3(13) . . . 4_557 ?
N7 C42 C41 C240 179.1(7) . . . . ?
N7 C42 C43 C44 0.0(10) . . . . ?
N7 C45 C46 C47 -5.8(13) . . . . ?
N7 C45 C46 C66 170.7(7) . . . . ?
N7 C45 C44 C43 0.3(9) . . . . ?
N8 C47 C46 C45 4.3(13) . . . . ?
N8 C47 C46 C66 -172.4(7) . . . . ?
N8 C47 C48 C49 -0.8(9) . . . . ?
N8 C50 C49 C48 -2.2(9) . . . . ?
N3 C16 C15 C14 6.3(12) . . . . ?
N3 C16 C15 C60 -166.5(6) . . . . ?
N3 C16 C17 C18 0.8(9) . . . . ?
N3 C19 C18 C17 -0.8(10) . . . . ?
N3 C19 C20 C21 1.2(12) . . . . ?
N3 C19 C20 C210 -179.0(7) . . . . ?
N5 C34 C35 C36 -7.6(12) . . . . ?
N5 C34 C35 C64 171.5(7) . . . . ?
N5 C34 C33 C32 3.1(9) . . . . ?
N5 C31 C30 C31 -12.9(16) . . . 11 ?
N5 C31 C30 C220 169.6(8) . . . . ?
N5 C31 C32 C33 1.6(9) . . . . ?
N4 C14 C13 C12 -0.5(9) . . . . ?
N4 C14 C15 C16 -5.9(13) . . . . ?
N4 C14 C15 C60 166.7(6) . . . . ?
N4 C11 C12 C13 0.2(8) . . . . ?
N4 C11 C10 C29 0.2(12) . . . . ?
N4 C11 C10 C200 -176.1(7) . . . . ?
N2 C24 C23 C22 1.2(10) . . . . ?
N2 C21 C22 C23 1.0(10) . . . . ?
N2 C21 C20 C19 -1.4(13) . . . . ?
N2 C21 C20 C210 178.8(7) . . . . ?
N1 C29 C10 C11 -2.2(12) . . . . ?
N1 C29 C10 C200 174.1(7) . . . . ?
N1 C29 C28 C27 -1.5(9) . . . . ?
N1 C26 C27 C28 -2.0(9) . . . . ?
N301 C304 C303 C302 0.00(3) . . . . ?
N302 C340 C341 C342 -0.04(16) . . . . ?
C353 C354 C355 C350 0.000(4) . . . . ?
C353 C352 C351 C350 0.000(5) . . . . ?
C360 C353 C354 C355 180.000(6) . . . . ?
C360 C353 C352 C351 180.000(6) . . . . ?
C39 N6 C36 C35 -175.1(7) . . . . ?
C39 N6 C36 C37 -0.6(8) . . . . ?
C39 C38 C37 C36 1.7(9) . . . . ?
C39 C40 C230 C233 -89.7(8) . . . . ?
C39 C40 C230 C233 89.7(8) 11 . . . ?
C39 C40 C230 C231 -90.3(8) 11 . . . ?
C39 C40 C230 C231 90.3(8) . . . . ?
C342 C350 C351 C352 180.000(4) . . . . ?
C342 C350 C355 C354 180.000(5) . . . . ?
C342 C343 C344 N302 0.1(4) . . . . ?
C36 N6 C39 C38 1.7(8) . . . . ?
C36 N6 C39 C40 178.8(8) . . . . ?
C36 C35 C64 C65 82(5) . . . . ?
C34 N5 C31 C30 -179.2(8) . . . . ?
C34 N5 C31 C32 0.3(8) . . . . ?
C34 C35 C64 C65 -97(5) . . . . ?
C31 N5 C34 C35 174.1(7) . . . . ?
C31 N5 C34 C33 -1.9(8) . . . . ?
C31 C30 C220 C221 -88.8(8) 11 . . . ?
C31 C30 C220 C221 88.8(8) . . . . ?
C31 C30 C220 C223 91.2(8) 11 . . . ?
C31 C30 C220 C223 -91.2(8) . . . . ?
C31 C32 C33 C34 -2.8(9) . . . . ?
C350 C342 C343 C344 -179.9(9) . . . . ?
C350 C342 C341 C340 179.9(9) . . . . ?
C14 N4 C11 C12 -0.5(8) . . . . ?
C14 N4 C11 C10 177.1(7) . . . . ?
C14 C13 C12 C11 0.1(9) . . . . ?
C14 C15 C60 C61 -57(5) . . . . ?
C47 N8 C50 C49 1.7(8) . . . . ?
C47 N8 C50 C41 -174.4(7) . . . 4_557 ?
C47 C46 C66 C67 79(5) . . . . ?
C11 N4 C14 C13 0.6(8) . . . . ?
C11 N4 C14 C15 -175.8(7) . . . . ?
C11 C10 C200 C201 -65.3(8) . . . . ?
C11 C10 C200 C203 115.9(6) . . . . ?
C380 C372 C371 C370 180.000(11) . . . . ?
C380 C372 C374 C373 180.00(3) . . . . ?
C380 C381 C382 C383 -2(2) . . . . ?
C35 C36 C37 C38 173.5(7) . . . . ?
C35 C34 C33 C32 -172.7(7) . . . . ?
C50 N8 C47 C46 177.7(7) . . . . ?
C50 N8 C47 C48 -0.6(8) . . . . ?
C50 C49 C48 C47 1.7(9) . . . . ?
C42 N7 C45 C46 -178.1(7) . . . . ?
C42 N7 C45 C44 -0.3(8) . . . . ?
C16 N3 C19 C18 1.2(8) . . . . ?
C16 N3 C19 C20 -179.5(7) . . . . ?
C16 C15 C60 C61 117(5) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C45 N7 C42 C41 174.7(8) . . . . ?
C45 N7 C42 C43 0.2(9) . . . . ?
C45 C46 C66 C67 -98(5) . . . . ?
C45 C44 C43 C42 -0.2(10) . . . . ?
C13 C14 C15 C16 178.5(7) . . . . ?
C13 C14 C15 C60 -8.9(12) . . . . ?
C25 C24 C23 C22 179.0(8) . . . . ?
C25 C26 C27 C28 -177.6(8) . . . . ?
C38 C39 C40 C39 -174.3(6) . . . 11 ?
C38 C39 C40 C230 5.0(14) . . . . ?
C372 C380 C381 C382 -179.0(11) . . . . ?
C372 C371 C370 N303 0.00(2) . . . . ?
C372 C374 C373 N303 0.00(5) . . . . ?
C15 C14 C13 C12 175.7(8) . . . . ?
C15 C16 C17 C18 -179.4(7) . . . . ?
C24 N2 C21 C22 -0.3(9) . . . . ?
C24 N2 C21 C20 176.9(7) . . . . ?
C24 C25 C26 N1 8.6(13) . . . . ?
C24 C25 C26 C27 -176.4(8) . . . . ?
C24 C25 C62 C63 -65(6) . . . . ?
C30 C31 C32 C33 -178.9(8) . . . . ?
C19 N3 C16 C15 178.9(7) . . . . ?
C19 N3 C16 C17 -1.2(8) . . . . ?
C29 N1 C26 C25 177.0(7) . . . . ?
C29 N1 C26 C27 0.9(8) . . . . ?
C29 C10 C200 C201 118.2(6) . . . . ?
C29 C10 C200 C203 -60.5(8) . . . . ?
C222 C1_2 C2_2 C5_2 -120.4(4) . . . . ?
C222 C1_2 C2_2 C5_2 120.4(4) . . . 11 ?
C222 C1_2 C2_2 C3_2 0.000(3) . . . . ?
C26 N1 C29 C10 -178.3(7) . . . . ?
C26 N1 C29 C28 0.4(8) . . . . ?
C26 C25 C24 N2 -6.0(14) . . . . ?
C26 C25 C24 C23 176.6(8) . . . . ?
C26 C25 C62 C63 110(6) . . . . ?
C26 C27 C28 C29 2.1(9) . . . . ?
C46 C47 C48 C49 -178.9(8) . . . . ?
C46 C45 C44 C43 178.0(8) . . . . ?
C233 C230 C231 C1_4 0.000(9) . . . . ?
C12 C11 C10 C29 177.6(7) . . . . ?
C12 C11 C10 C200 1.4(11) . . . . ?
C32 C31 C30 C31 167.7(7) . . . 11 ?
C32 C31 C30 C220 -9.8(14) . . . . ?
C40 C39 C38 C37 -179.3(8) . . . . ?
C40 C230 C231 C1_4 180.000(6) . . . . ?
C310 C302 C301 C300 -178.7(5) . . . . ?
C310 C302 C401 C400 -179.5(6) . . . . ?
C310 C302 C303 C304 178.7(5) . . . . ?
C310 C302 C403 C404 179.5(6) . . . . ?
C310 C415 C414 C313 0.01(10) . . . . ?
C17 C16 C15 C14 -173.6(8) . . . . ?
C17 C16 C15 C60 13.6(11) . . . . ?
C62 C25 C24 N2 168.1(7) . . . . ?
C62 C25 C24 C23 -9.3(12) . . . . ?
C62 C25 C26 N1 -165.6(6) . . . . ?
C62 C25 C26 C27 9.4(12) . . . . ?
C44 C45 C46 C47 176.8(8) . . . . ?
C44 C45 C46 C66 -6.6(12) . . . . ?
C21 N2 C24 C25 -178.3(8) . . . . ?
C21 N2 C24 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 -1.3(9) . . . . ?
C223 C1_2 C2_2 C5_2 59.6(4) . . . . ?
C223 C1_2 C2_2 C5_2 -59.6(4) . . . 11 ?
C223 C1_2 C2_2 C3_2 180.000(2) . . . . ?
C240 C243 C1_6 C242 0.00(3) . . . . ?
C240 C243 C1_6 C2_6 175.8(6) . . . . ?
C240 C241 C1_5 C242 0.00(4) . . . . ?
C240 C241 C1_5 C2_5 178.0(6) . . . . ?
C230 C233 C1_3 C232 0.000(9) . . . . ?
C230 C233 C1_3 C2_3 180.000(8) . . . . ?
C230 C231 C1_4 C232 0.000(11) . . . . ?
C230 C231 C1_4 C2_4 177.4(8) . . . . ?
C33 C34 C35 C36 167.6(7) . . . . ?
C33 C34 C35 C64 -13.3(11) . . . . ?
C22 C21 C20 C19 175.6(7) . . . . ?
C22 C21 C20 C210 -4.2(11) . . . . ?
C330 C330 C313 C314 -69.4(5) 10_665 . . . ?
C330 C330 C313 C314 112.9(4) 11 . . . ?
C330 C330 C313 C312 110.9(4) 10_665 . . . ?
C330 C330 C313 C312 -66.8(5) 11 . . . ?
C330 C330 C313 C412 64.0(5) 10_665 . . . ?
C330 C330 C313 C412 -113.6(4) 11 . . . ?
C330 C330 C313 C414 -116.4(3) 10_665 . . . ?
C330 C330 C313 C414 66.0(5) 11 . . . ?
C330 C313 C312 C311 179.7(5) . . . . ?
C330 C313 C412 C411 179.6(5) . . . . ?
C330 C313 C414 C415 -179.6(5) . . . . ?
C243 C240 C41 C50 60.4(8) . . . 4_557 ?
C243 C240 C41 C42 -114.7(7) . . . . ?
C243 C240 C241 C1_5 0.00(4) . . . . ?
C243 C1_6 C2_6 C5_6 147.3(7) . . . . ?
C243 C1_6 C2_6 C4_6 27.6(9) . . . . ?
C243 C1_6 C2_6 C3_6 -92.6(8) . . . . ?
C48 C47 C46 C45 -177.8(8) . . . . ?
C48 C47 C46 C66 5.5(12) . . . . ?
C41 C50 C49 C48 174.0(8) 4_557 . . . ?
C41 C42 C43 C44 -174.6(8) . . . . ?
C41 C240 C243 C1_6 -178.6(5) . . . . ?
C41 C240 C241 C1_5 178.6(5) . . . . ?
C10 C11 C12 C13 -177.6(7) . . . . ?
C10 C29 C28 C27 177.2(7) . . . . ?
C10 C200 C201 C1_7 -178.8(5) . . . . ?
C10 C200 C203 C1_8 178.7(5) . . . . ?
C37 C36 C35 C34 -163.2(7) . . . . ?
C37 C36 C35 C64 17.7(11) . . . . ?
C302 C310 C315 C314 180.0(5) . . . . ?
C302 C310 C311 C312 -179.9(5) . . . . ?
C302 C310 C411 C412 -179.9(5) . . . . ?
C302 C310 C415 C414 179.9(5) . . . . ?
C302 C301 C300 N301 -0.01(10) . . . . ?
C302 C401 C400 N301 0.00(11) . . . . ?
C302 C403 C404 N301 0.00(3) . . . . ?
C220 C221 C1_1 C222 0.000(8) . . . . ?
C220 C221 C1_1 C2_1 180.000(8) . . . . ?
C220 C223 C1_2 C222 0.000(8) . . . . ?
C220 C223 C1_2 C2_2 180.000(6) . . . . ?
C390 C390 C383 C382 -88.2(8) 8_557 . . 4_557 ?
C390 C390 C383 C382 91.8(8) 9_557 . . 4_557 ?
C390 C390 C383 C382 91.8(8) 8_557 . . . ?
C390 C390 C383 C382 -88.2(8) 9_557 . . . ?
C390 C383 C382 C381 -179.0(11) . . . . ?
C200 C201 C1_7 C202 0.00(3) . . . . ?
C200 C201 C1_7 C2_7 -179.7(5) . . . . ?
C200 C203 C1_8 C202 0.00(4) . . . . ?
C200 C203 C1_8 C2_8 -177.3(6) . . . . ?
C210 C213 C1_9 C212 0.01(7) . . . . ?
C210 C213 C1_9 C2_9 -179.5(6) . . . . ?
C210 C211 C1_10 C212 0.00(7) . . . . ?
C210 C211 C1_10 C2_10 -178.7(7) . . . . ?
C43 C42 C41 C50 178.1(8) . . . 4_557 ?
C43 C42 C41 C240 -7.2(12) . . . . ?
C201 C200 C203 C1_8 0.00(4) . . . . ?
C18 C19 C20 C21 -179.6(8) . . . . ?
C18 C19 C20 C210 0.2(11) . . . . ?
C20 C19 C18 C17 179.9(7) . . . . ?
C20 C21 C22 C23 -176.4(7) . . . . ?
C20 C210 C213 C1_9 179.6(6) . . . . ?
C20 C210 C211 C1_10 -179.6(6) . . . . ?
C28 C29 C10 C11 179.3(7) . . . . ?
C28 C29 C10 C200 -4.4(11) . . . . ?
C241 C240 C243 C1_6 0.00(2) . . . . ?
C241 C240 C41 C50 -118.2(7) . . . 4_557 ?
C241 C240 C41 C42 66.7(8) . . . . ?
C241 C1_5 C2_5 C502 121.1(13) . . . . ?
C241 C1_5 C2_5 C500 -0.3(14) . . . . ?
C241 C1_5 C2_5 C501 -117.0(14) . . . . ?
C241 C1_5 C2_5 C3_5 -172.6(13) . . . . ?
C241 C1_5 C2_5 C4_5 65.3(13) . . . . ?
C241 C1_5 C2_5 C5_5 -55.7(14) . . . . ?
C213 C210 C20 C19 121.0(6) . . . . ?
C213 C210 C20 C21 -59.1(8) . . . . ?
C213 C210 C211 C1_10 0.00(3) . . . . ?
C213 C1_9 C2_9 C3_9 72.7(9) . . . . ?
C213 C1_9 C2_9 C4_9 -46.1(10) . . . . ?
C213 C1_9 C2_9 C5_9 -163.3(8) . . . . ?
C202 C1_8 C2_8 C511 137.2(11) . . . . ?
C202 C1_8 C2_8 C510 -102.8(13) . . . . ?
C202 C1_8 C2_8 C512 23.1(15) . . . . ?
C202 C1_8 C2_8 C3_8 -53.5(12) . . . . ?
C202 C1_8 C2_8 C5_8 -171.9(12) . . . . ?
C202 C1_8 C2_8 C4_8 67.6(13) . . . . ?
C211 C210 C20 C19 -59.4(8) . . . . ?
C211 C210 C20 C21 120.4(7) . . . . ?
C211 C210 C213 C1_9 0.00(3) . . . . ?
C211 C1_10 C2_10 C522 -180.0(13) . . . . ?
C211 C1_10 C2_10 C521 -66.4(14) . . . . ?
C211 C1_10 C2_10 C520 60.0(16) . . . . ?
C211 C1_10 C2_10 C3_10 -127.8(14) . . . . ?
C211 C1_10 C2_10 C4_10 105.1(13) . . . . ?
C211 C1_10 C2_10 C5_10 -6.0(14) . . . . ?
C203 C1_8 C2_8 C511 -45.6(13) . . . . ?
C203 C1_8 C2_8 C510 74.4(14) . . . . ?
C203 C1_8 C2_8 C512 -159.8(13) . . . . ?
C203 C1_8 C2_8 C3_8 123.6(11) . . . . ?
C203 C1_8 C2_8 C5_8 5.3(14) . . . . ?
C203 C1_8 C2_8 C4_8 -115.3(12) . . . . ?
C242 C1_5 C2_5 C502 -61.1(14) . . . . ?
C242 C1_5 C2_5 C500 177.5(12) . . . . ?
C242 C1_5 C2_5 C501 60.8(15) . . . . ?
C242 C1_5 C2_5 C3_5 5.2(15) . . . . ?
C242 C1_5 C2_5 C4_5 -116.9(12) . . . . ?
C242 C1_5 C2_5 C5_5 122.1(13) . . . . ?
C242 C1_6 C2_6 C5_6 -36.8(9) . . . . ?
C242 C1_6 C2_6 C4_6 -156.5(6) . . . . ?
C242 C1_6 C2_6 C3_6 83.2(9) . . . . ?
C212 C1_9 C2_9 C3_9 -106.8(9) . . . . ?
C212 C1_9 C2_9 C4_9 134.5(8) . . . . ?
C212 C1_9 C2_9 C5_9 17.3(11) . . . . ?
C212 C1_10 C2_10 C522 1.4(15) . . . . ?
C212 C1_10 C2_10 C521 115.0(13) . . . . ?
C212 C1_10 C2_10 C520 -118.6(15) . . . . ?
C212 C1_10 C2_10 C3_10 53.6(15) . . . . ?
C212 C1_10 C2_10 C4_10 -73.5(13) . . . . ?
C212 C1_10 C2_10 C5_10 175.4(11) . . . . ?
C354 C353 C360 C360 88.8(17) . . . 9_556 ?
C354 C353 C360 C360 -88.8(17) . . . 8_556 ?
C354 C353 C352 C351 0.000(5) . . . . ?
C352 C353 C360 C360 -91.2(17) . . . 9_556 ?
C352 C353 C360 C360 91.2(17) . . . 8_556 ?
C352 C353 C354 C355 0.000(6) . . . . ?
C381 C380 C372 C371 -132.8(8) 4_557 . . . ?
C381 C380 C372 C371 -132.8(8) . . . 4_557 ?
C381 C380 C372 C371 47.2(8) . . . . ?
C381 C380 C372 C371 47.2(8) 4_557 . . 4_557 ?
C381 C380 C372 C374 151.8(10) . . . . ?
C381 C380 C372 C374 -28.2(10) . . . 4_557 ?
C381 C380 C372 C374 -28.2(10) 4_557 . . . ?
C381 C380 C372 C374 151.8(10) 4_557 . . 4_557 ?
C381 C380 C381 C382 1.0(11) 4_557 . . . ?
C351 C350 C355 C354 0.000(8) . . . . ?
C314 C313 C312 C311 0.00(3) . . . . ?
C315 C310 C302 C401 -69.1(5) . . . . ?
C315 C310 C302 C403 111.5(6) . . . . ?
C315 C310 C311 C312 -0.01(7) . . . . ?
C315 C314 C313 C330 -179.7(5) . . . . ?
C315 C314 C313 C312 0.00(7) . . . . ?
C343 C342 C350 C351 129.6(6) 11 . . . ?
C343 C342 C350 C351 -129.6(6) . . . . ?
C343 C342 C350 C355 -50.4(6) 11 . . . ?
C343 C342 C350 C355 50.4(6) . . . . ?
C343 C342 C343 C344 -55.8(6) 11 . . . ?
C343 C342 C341 C340 65.9(6) 11 . . . ?
C343 C342 C341 C340 -0.05(17) . . . . ?
C355 C350 C351 C352 0.000(7) . . . . ?
C340 N302 C340 C341 59.1(5) 11 . . . ?
C340 N302 C344 C343 -67.8(6) 11 . . . ?
C340 N302 C344 C343 -0.2(4) . . . . ?
C341 C342 C350 C351 -50.5(7) 11 . . . ?
C341 C342 C350 C351 50.5(7) . . . . ?
C341 C342 C350 C355 129.5(7) 11 . . . ?
C341 C342 C350 C355 -129.5(7) . . . . ?
C341 C342 C343 C344 0.0(3) . . . . ?
C341 C342 C343 C344 63.5(6) 11 . . . ?
C341 C342 C341 C340 -54.7(5) 11 . . . ?
C382 C383 C382 C381 1.0(11) 4_557 . . . ?
C313 C314 C315 C310 -0.01(9) . . . . ?
C313 C312 C311 C310 0.00(3) . . . . ?
C313 C412 C411 C310 -0.01(3) . . . . ?
C344 N302 C340 C341 -67.7(6) 11 . . . ?
C344 N302 C340 C341 0.1(3) . . . . ?
C344 N302 C344 C343 58.9(6) 11 . . . ?
C311 C310 C302 C401 110.9(6) . . . . ?
C311 C310 C302 C403 -68.5(6) . . . . ?
C311 C310 C315 C314 0.01(9) . . . . ?
C371 C372 C371 C370 0.000(11) 4_557 . . . ?
C304 N301 C300 C301 0.00(10) . . . . ?
C374 C372 C374 C373 0.00(3) 4_557 . . . ?
C301 C302 C303 C304 0.00(3) . . . . ?
C401 C302 C403 C404 0.00(3) . . . . ?
C400 N301 C404 C403 0.00(7) . . . . ?
C303 C302 C301 C300 0.01(7) . . . . ?
C403 C302 C401 C400 0.00(8) . . . . ?
C373 N303 C373 C374 0.00(2) 4_557 . . . ?
C300 N301 C304 C303 0.00(7) . . . . ?
C370 N303 C370 C371 0.000(9) 4_557 . . . ?
C404 N301 C400 C401 0.00(10) . . . . ?
C412 C313 C414 C415 0.00(7) . . . . ?
C411 C310 C302 C301 63.4(6) . . . . ?
C411 C310 C302 C303 -115.0(6) . . . . ?
C411 C310 C415 C414 -0.02(9) . . . . ?
C415 C310 C302 C301 -116.5(5) . . . . ?
C415 C310 C302 C303 65.0(6) . . . . ?
C415 C310 C411 C412 0.01(7) . . . . ?
C414 C313 C412 C411 0.00(3) . . . . ?
C4_1 C2_1 C1_1 C221 180.000(6) . . . . ?
C4_1 C2_1 C1_1 C222 0.000(4) . . . . ?
C5_1 C2_1 C1_1 C221 -61.8(4) 11 . . . ?
C5_1 C2_1 C1_1 C221 61.8(4) . . . . ?
C5_1 C2_1 C1_1 C222 -118.2(4) . . . . ?
C5_1 C2_1 C1_1 C222 118.2(4) 11 . . . ?
C1_1 C221 C220 C30 180.000(9) . . . . ?
C1_1 C221 C220 C223 0.000(8) . . . . ?
C1_1 C222 C1_2 C223 0.000(7) . . . . ?
C1_1 C222 C1_2 C2_2 180.000(5) . . . . ?
C1_2 C222 C1_1 C221 0.000(6) . . . . ?
C1_2 C222 C1_1 C2_1 180.000(4) . . . . ?
C1_2 C223 C220 C221 0.000(7) . . . . ?
C1_2 C223 C220 C30 180.000(6) . . . . ?
C4_3 C2_3 C1_3 C233 62.2(5) 11 . . . ?
C4_3 C2_3 C1_3 C233 -62.2(5) . . . . ?
C4_3 C2_3 C1_3 C232 -117.8(5) 11 . . . ?
C4_3 C2_3 C1_3 C232 117.8(5) . . . . ?
C3_3 C2_3 C1_3 C233 180.000(7) . . . . ?
C3_3 C2_3 C1_3 C232 0.000(6) . . . . ?
C1_3 C233 C230 C40 180.000(10) . . . . ?
C1_3 C233 C230 C231 0.000(9) . . . . ?
C1_3 C232 C1_4 C231 0.000(10) . . . . ?
C1_3 C232 C1_4 C2_4 -177.3(8) . . . . ?
C3_4 C2_4 C1_4 C232 -84.3(12) . . . . ?
C3_4 C2_4 C1_4 C231 98.5(11) . . . . ?
C5_4 C2_4 C1_4 C232 148.9(10) . . . . ?
C5_4 C2_4 C1_4 C231 -28.3(15) . . . . ?
C4_4 C2_4 C1_4 C232 35.0(14) . . . . ?
C4_4 C2_4 C1_4 C231 -142.2(9) . . . . ?
C1_4 C232 C1_3 C233 0.000(8) . . . . ?
C1_4 C232 C1_3 C2_3 180.000(6) . . . . ?
C1_5 C242 C1_6 C2_6 -176.1(5) . . . . ?
C1_6 C242 C1_5 C2_5 -177.9(7) . . . . ?
C3_7 C2_7 C1_7 C201 -123.5(7) . . . . ?
C3_7 C2_7 C1_7 C202 56.8(8) . . . . ?
C5_7 C2_7 C1_7 C201 114.4(8) . . . . ?
C5_7 C2_7 C1_7 C202 -65.4(9) . . . . ?
C4_7 C2_7 C1_7 C201 -3.3(8) . . . . ?
C4_7 C2_7 C1_7 C202 176.9(6) . . . . ?
C1_7 C202 C1_8 C203 0.00(4) . . . . ?
C1_7 C202 C1_8 C2_8 177.3(6) . . . . ?
C1_8 C202 C1_7 C201 0.00(3) . . . . ?
C1_8 C202 C1_7 C2_7 179.7(5) . . . . ?
C1_9 C212 C1_10 C211 0.00(9) . . . . ?
C1_9 C212 C1_10 C2_10 178.6(7) . . . . ?
C1_10 C212 C1_9 C213 -0.01(9) . . . . ?
C1_10 C212 C1_9 C2_9 179.4(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.680 8596.3 2686.3 ?
2 -0.495 -0.559 -0.196 25266.7 6800.8 ?
3 0.329 0.329 0.500 277.8 44.0 ?
4 0.671 0.671 0.500 277.8 41.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


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

data_P6-III
_database_code_depnum_ccdc_archive 'CCDC 2374895'
loop_
_audit_author_name
_audit_author_address
'Wojciech Stawski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_P6-III              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were a subject of more than 30 data collections,
including attempts using synchrotron radtiation. The best dataset 
was selected for structure solution and refinement and although the 
obtained resolution is ca. 1.0 Angstrom, the data provided a 
useful model showing the flexibility and packing of the molecules
in the solid state. The crystals suffer from solvent loss
immediately after removing them from mother liquor,
dissolve in cryoprotecting oils and are susceptible to
the beam damage.
;
_vrf_PLAT084_P6-III              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.48 Report
RESPONSE: Related to the poor data quality, see the response to
the level A alert.
;
_vrf_PLAT973_P6-III              
;
PROBLEM: Check Calcd Positive Resid. Density on Zn4 1.93 eA-3
RESPONSE: Most likely caused by absorption and poor data
quality; attempts to correct for absorption using methods 
with face indexing did not improve it.
;
# end Validation Reply Form
# end Validation Reply Form
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
w.stawski97@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C384 H348 N30 Zn6'
_chemical_formula_sum            'C384 H348 N30 Zn6'
_chemical_formula_weight         5775.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C384 H348 N30 Zn6 Cl10'
_chemical_oxdiff_usercomment     'hexagonal polymorph'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'

_cell_length_a                   49.74500(17)
_cell_length_b                   49.74500(17)
_cell_length_c                   55.2247(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     118348.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    223097
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      50.5390
_cell_measurement_theta_min      1.7760
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             24336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0858
1 -1 0 0.0401
0 1 -5 0.1448
-1 0 5 0.1330
-2 -3 0 0.0727
2 3 0 0.0775
1 3 5 0.1175
0 -2 -5 0.1306

_exptl_crystal_preparation       'As described in the main text.'
_exptl_crystal_recrystallization_method 
'Vapor diffusion of methanol into solution in o-DCB at rt.'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0027 1.0000 0.0113 0.0279 0.0222 -0.0032
1.0027 -1.0000 -0.0113 -0.0279 -0.0222 0.0032
-0.0352 1.0318 -5.0100 0.0214 0.0219 0.1412
-0.9675 -0.0318 5.0212 0.0064 0.0003 -0.1444
-1.9893 -3.0134 0.0051 0.0788 -0.1316 -0.0279
1.9893 3.0134 -0.0051 -0.0788 0.1316 0.0279
1.0218 2.9816 5.0162 -0.0723 0.1319 -0.1165
-0.0255 -1.9762 -5.0204 0.0352 -0.0837 0.1283

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            1089116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.435
_diffrn_reflns_theta_max         50.435
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  25.40   0.15   20.00    --   55.71 -15.00  66.00  176
  2  ω     37.00  84.40   0.15   20.00    --   55.71-118.00 -23.00  316
  3  ω     68.00 110.00   0.15   20.00    --   66.37 147.00-116.00  280
  4  ω     42.00  97.20   0.15   20.00    --   66.37-160.00-175.00  368
  5  ω     -1.00  24.20   0.15   20.00    --   55.71 -15.00 120.00  168
  6  ω     12.00  58.20   0.15   20.00    --   55.71 -77.00  90.00  308
  7  ω     -1.00  26.00   0.15   20.00    --   55.71 -15.00  30.00  180
  8  ω     54.00  98.40   0.15   20.00    --   55.71  61.00 -60.00  296
  9  ω      1.00  26.20   0.15   20.00    --   55.71 -15.00 -30.00  168
 10  ω      9.00  36.00   0.15   20.00    --   66.37 -30.00 -90.00  180
 11  ω     32.00  75.20   0.15   20.00    --   66.37 -95.00 -30.00  288
 12  ω     58.00  95.20   0.15   20.00    --   66.37  77.00   0.00  248
 13  ω     18.00  45.00   0.15   20.00    --   66.37-118.00 -23.00  180
 14  ω     74.00  99.20   0.15   20.00    --   66.37-118.00 -23.00  168
 15  ω     81.00 111.00   0.15   20.00    --   66.37  77.00 -90.00  200
 16  ω     30.00  56.10   0.15   20.00    --   66.37  15.00-124.00  174
 17  ω     15.00  41.25   0.15   20.00    --   30.00  90.00  63.85  175
 18  ω      0.00  25.20   0.15   20.00    --   55.71 -15.00  90.00  168
 19  ω      2.00  28.10   0.15   20.00    --   55.71 -30.00-180.00  174
 20  ω      2.00  28.10   0.15   20.00    --   55.71 -30.00 -60.00  174
 21  ω     62.00 111.20   0.15   20.00    --   55.71  45.00  60.00  328
 22  ω     -1.00  25.10   0.15   20.00    --   55.71 -30.00 -30.00  174
 23  ω     54.00  94.20   0.15   20.00    --   55.71-125.00   0.00  268
 24  ω     58.00  89.20   0.15   20.00    --   55.71  77.00 150.00  208
 25  ω     19.00  93.10   0.15   20.00    --   55.71-125.00-150.00  494
 26  ω     27.00  68.10   0.15   20.00    --   55.71 -95.00  30.00  274
 27  ω     24.00  70.20   0.15   20.00    --   55.71 -95.00-120.00  308
 28  ω     -1.00  24.20   0.15   20.00    --   55.71 -15.00 -90.00  168
 29  ω     -1.00  24.20   0.15   20.00    --   55.71 -30.00-120.00  168
 30  ω     61.00  95.20   0.15   20.00    --   55.71  77.00-120.00  228
 31  ω     -1.00  24.20   0.15   20.00    --   55.71 -15.00  65.00  168
 32  ω      0.00  27.00   0.15   20.00    --   55.71 -15.00 150.00  180
 33  ω     20.00  51.20   0.15   20.00    --   66.37-125.00 -90.00  208
 34  ω     27.00  53.10   0.15   20.00    --   66.37-125.00-120.00  174
 35  ω     79.00 105.10   0.15   20.00    --   66.37-125.00  60.00  174
 36  ω     72.00 120.00   0.15   20.00    --   66.37  45.00  60.00  320
 37  ω     21.00  48.00   0.15   20.00    --   66.37 -45.00-150.00  180
 38  ω     26.00  52.10   0.15   20.00    --   66.37-125.00  60.00  174
 39  ω     90.00 121.20   0.15   20.00    --   66.37  45.00 -90.00  208
 40  ω     19.00  52.00   0.15   20.00    --   66.37 -45.00 120.00  220
 41  ω      9.00  35.10   0.15   20.00    --   66.37 -30.00 -60.00  174
 42  ω     80.00 105.20   0.15   20.00    --   66.37-125.00-120.00  168
 43  ω     64.00 105.10   0.15   20.00    --   66.37-125.00 -90.00  274
 44  ω     25.00 105.10   0.15   20.00    --   66.37-125.00 120.00  534
 45  ω     36.00  62.10   0.15   20.00    --   66.37 -77.00  30.00  174
 46  ω     29.00  71.00   0.15   20.00    --   66.37 -77.00-180.00  280
 47  ω     68.00 105.20   0.15   20.00    --   66.37-125.00-180.00  248
 48  ω     67.00 105.10   0.15   20.00    --   66.37-125.00 -30.00  254
 49  ω     68.00 123.20   0.15   20.00    --   66.37  15.00-124.00  368
 50  ω      1.00  27.10   0.15   20.00    --   55.71 -15.00  65.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325260000
_diffrn_orient_matrix_UB_12      -0.0046742000
_diffrn_orient_matrix_UB_13      -0.0050123000
_diffrn_orient_matrix_UB_21      0.0129255000
_diffrn_orient_matrix_UB_22      0.0351557000
_diffrn_orient_matrix_UB_23      0.0027752000
_diffrn_orient_matrix_UB_31      0.0072503000
_diffrn_orient_matrix_UB_32      0.0044123000
_diffrn_orient_matrix_UB_33      -0.0273288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28194
_reflns_number_total             43210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.61a 64-bit (release 01-07-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2680
_refine_ls_number_reflns         43210
_refine_ls_number_restraints     10741
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1474
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3459P)²+236.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4219
_refine_ls_wR_factor_ref         0.4794
_refine_special_details          
'The crystals diffracted poorly and only up to ca. 1.0A resolution,  more than 30 datasets were collected (including attempts with synchrotron radiation) and the best one was chosed for solution and refinement. The tert-butyl groups were refined with restraints with the support of the RESI command. Hydrogen atoms in the tBu groups were added  using AFIX 33 instruction due to low data resolution (ca. 1 A). Some of the tert-butyl groups and six-membered rings within the template were split into two parts, applying restraints on approproate 1,2- and 1,3- distances and constraining their occupancies to 0.5 (free refinement indicated valuses close to that). Despite low resolution, the model provides useful information about the geometry, flexibility and packng of the nanoring, therefore the model is valuable. Solvent masking (Olex2 subroutine) was used to account for the electron density of the smeared electron density coming from diffuse solvent.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 N330-C390_$1 = N330-C390
 1.35 with sigma of 0.005
 C391_$1-C390_$1 = C391-C390
 1.39 with sigma of 0.005
 C392-C391_$1 = C392-C391
 1.37 with sigma of 0.005
 C360_$2-N320
 1.4 with sigma of 0.001
 N320-C360 = N320-C360_$2
 1.35 with sigma of 0.01
 C361-C360 = C361_$2-C360_$2
 1.39 with sigma of 0.01
 C362-C361 = C362-C361_$2
 1.37 with sigma of 0.01
 N320-C361 = C361_$2-N320
 2.39 with sigma of 0.02
 C360-C360_$2
 2.36 with sigma of 0.02
 C361-C361_$2
 2.29 with sigma of 0.02
 C362-C360 = C360_$2-C362
 2.7 with sigma of 0.02
 C300-N300 = N300-C304
 1.35 with sigma of 0.01
 C300-C301 = C303-C304
 1.39 with sigma of 0.01
 C302-C303 = C302-C301
 1.37 with sigma of 0.01
 N300-C303 = N300-C301
 2.39 with sigma of 0.02
 C300-C304
 2.36 with sigma of 0.02
 C303-C301
 2.29 with sigma of 0.02
 C300-C302 = C302-C304
 2.7 with sigma of 0.02
 C410-N340 = N340-C414
 1.35 with sigma of 0.01
 C410-C411 = C413-C414
 1.39 with sigma of 0.01
 C412-C413 = C412-C411
 1.37 with sigma of 0.01
 N340-C413 = N340-C411
 2.39 with sigma of 0.02
 C410-C414
 2.36 with sigma of 0.02
 C413-C411
 2.29 with sigma of 0.02
 C410-C412 = C412-C414
 2.7 with sigma of 0.02
 C330-N310 = N310-C334
 1.35 with sigma of 0.01
 C330-C331 = C333-C334
 1.39 with sigma of 0.01
 C332-C333 = C332-C331
 1.37 with sigma of 0.01
 N310-C333 = N310-C331
 2.39 with sigma of 0.02
 C330-C334
 2.36 with sigma of 0.02
 C333-C331
 2.29 with sigma of 0.02
 C330-C332 = C332-C334
 2.7 with sigma of 0.02
 C3_2-H3B_2 = C3_2-H3A_2
 0.98 with sigma of 0.0001
 H3A_2-H3B_2
 1.6 with sigma of 0.0001
 H3A_2-C2_2
 2.05 with sigma of 0.0001
 H3B_2-C2_2
 2.05 with sigma of 0.0001
 C3_3-H3B_3 = C3_3-H3A_3
 0.98 with sigma of 0.0001
 H3A_3-H3B_3
 1.6 with sigma of 0.0001
 H3A_3-C2_3
 2.05 with sigma of 0.0001
 H3B_3-C2_3
 2.05 with sigma of 0.0001
 H3B_18-H3A_18
 1.6 with sigma of 0.0001
 C3_18-H3B_18 = C3_18-H3A_18
 0.98 with sigma of 0.0001
 H3B_18-C2_18
 2.05 with sigma of 0.0001
 H3A_18-C2_18
 2.05 with sigma of 0.0001
 C3_5-H3B_5 = C3_5-H3A_5
 0.98 with sigma of 0.0001
 H3B_5-H3A_5
 1.6 with sigma of 0.0001
 H3B_5-C2_5
 2.05 with sigma of 0.0001
 H3A_5-C2_5
 2.05 with sigma of 0.0001
 H4B_6-H4A_6
 1.6 with sigma of 0.0001
 C4_6-H4A_6 = C4_6-H4B_6
 0.98 with sigma of 0.0001
 H4B_6-C2_6
 2.095 with sigma of 0.0001
 H4A_6-C2_6
 2.095 with sigma of 0.0001
 C421-C420 = C425-C420 = C425-C424 = C424-C423 = C423-C422 = C422-C421
 1.9 with sigma of 0.02
 C605-C605_$3
 1.36 with sigma of 0.01
 N330-C391 = C391_$1-N330
 2.39 with sigma of 0.01
 C390-C390_$1
 2.36 with sigma of 0.01
 C391-C391_$1
 2.29 with sigma of 0.01
 C392-C390 = C390_$1-C392
 2.7 with sigma of 0.01
 C425-C424 = C425-C420 = C421-C420 = C422-C421 = C423-C422 = C424-C423
 1.39 with sigma of 0.005
 C2_1-C3_1 \\sim C2_1-C4_1 \\sim C2_1-C5_1 \\sim C2_1-C1_1
 C2_2-C3_2 \\sim C2_2-C4_2 \\sim C2_2-C2_2 \\sim C1_2-?
 C2_3-C3_3 \\sim C2_3-C4_3 \\sim C2_3-C2_3 \\sim C1_3-?
 C2_4-C3_4 \\sim C2_4-C4_4 \\sim C2_4-C5_4 \\sim C2_4-C1_4
 C2_5-C3_5 \\sim C2_5-C4_5 \\sim C2_5-C2_5 \\sim C1_5-?
 C2_6-C3_6 \\sim C2_6-C4_6 \\sim C2_6-C2_6 \\sim C1_6-?
 C2_7-C3_7 \\sim C2_7-C4_7 \\sim C2_7-C5_7 \\sim C2_7-C1_7
 C2_8-C3_8 \\sim C2_8-C4_8 \\sim C2_8-C5_8 \\sim C2_8-C1_8
 C2_9-C3_9 \\sim C2_9-C4_9 \\sim C2_9-C5_9 \\sim C2_9-C1_9
 C2_10-C3_10 \\sim C2_10-C4_10 \\sim C2_10-C5_10 \\sim C2_10-C1_10
 C2_11-C3_11 \\sim C2_11-C4_11 \\sim C2_11-C5_11 \\sim C2_11-C1_11
 C2_12-C3_12 \\sim C2_12-C4_12 \\sim C2_12-C5_12 \\sim C2_12-C1_12
 C2_13-C3_13 \\sim C2_13-C4_13 \\sim C2_13-C5_13 \\sim C2_13-C1_13
 C2_14-C3_14 \\sim C2_14-C4_14 \\sim C2_14-C5_14 \\sim C2_14-C1_14
 C2_15-C3_15 \\sim C2_15-C4_15 \\sim C2_15-C5_15 \\sim C2_15-C1_15
 C2_16-C3_16 \\sim C2_16-C4_16 \\sim C2_16-C5_16 \\sim C2_16-C1_16
 C2_17-C3_17 \\sim C2_17-C4_17 \\sim C2_17-C5_17 \\sim C2_17-C1_17
 C2_18-C3_18 \\sim C2_18-C4_18 \\sim C2_18-C2_18 \\sim C1_18-?
 C2_19-C3_19 \\sim C2_19-C4_19 \\sim C2_19-C5_19 \\sim C2_19-C1_19
 C2_20-C3_20 \\sim C2_20-C4_20 \\sim C2_20-C5_20 \\sim C2_20-C1_20
 with sigma of 0.02
 C3_1-C4_1 \\sim C3_1-C5_1 \\sim C4_1-C5_1
 C3_2-C4_2 \\sim C3_2-C4_2
 C3_3-C4_3 \\sim C3_3-C4_3
 C3_4-C4_4 \\sim C3_4-C5_4 \\sim C4_4-C5_4
 C3_5-C4_5 \\sim C3_5-C4_5
 C3_6-C4_6 \\sim C3_6-C4_6
 C3_7-C4_7 \\sim C3_7-C5_7 \\sim C4_7-C5_7
 C3_8-C4_8 \\sim C3_8-C5_8 \\sim C4_8-C5_8
 C3_9-C4_9 \\sim C3_9-C5_9 \\sim C4_9-C5_9
 C3_10-C4_10 \\sim C3_10-C5_10 \\sim C4_10-C5_10
 C3_11-C4_11 \\sim C3_11-C5_11 \\sim C4_11-C5_11
 C3_12-C4_12 \\sim C3_12-C5_12 \\sim C4_12-C5_12
 C3_13-C4_13 \\sim C3_13-C5_13 \\sim C4_13-C5_13
 C3_14-C4_14 \\sim C3_14-C5_14 \\sim C4_14-C5_14
 C3_15-C4_15 \\sim C3_15-C5_15 \\sim C4_15-C5_15
 C3_16-C4_16 \\sim C3_16-C5_16 \\sim C4_16-C5_16
 C3_17-C4_17 \\sim C3_17-C5_17 \\sim C4_17-C5_17
 C3_18-C4_18 \\sim C3_18-C4_18
 C3_19-C4_19 \\sim C3_19-C5_19 \\sim C4_19-C5_19
 C3_20-C4_20 \\sim C3_20-C5_20 \\sim C4_20-C5_20
 with sigma of 0.04
 C1_1-C3_1 \\sim C1_1-C4_1 \\sim C1_1-C5_1
 C1_2-C3_2 \\sim C1_2-C4_2 \\sim C1_2-?
 C1_3-C3_3 \\sim C1_3-C4_3 \\sim C1_3-?
 C1_4-C3_4 \\sim C1_4-C4_4 \\sim C1_4-C5_4
 C1_5-C3_5 \\sim C1_5-C4_5 \\sim C1_5-?
 C1_6-C3_6 \\sim C1_6-C4_6 \\sim C1_6-?
 C1_7-C3_7 \\sim C1_7-C4_7 \\sim C1_7-C5_7
 C1_8-C3_8 \\sim C1_8-C4_8 \\sim C1_8-C5_8
 C1_9-C3_9 \\sim C1_9-C4_9 \\sim C1_9-C5_9
 C1_10-C3_10 \\sim C1_10-C4_10 \\sim C1_10-C5_10
 C1_11-C3_11 \\sim C1_11-C4_11 \\sim C1_11-C5_11
 C1_12-C3_12 \\sim C1_12-C4_12 \\sim C1_12-C5_12
 C1_13-C3_13 \\sim C1_13-C4_13 \\sim C1_13-C5_13
 C1_14-C3_14 \\sim C1_14-C4_14 \\sim C1_14-C5_14
 C1_15-C3_15 \\sim C1_15-C4_15 \\sim C1_15-C5_15
 C1_16-C3_16 \\sim C1_16-C4_16 \\sim C1_16-C5_16
 C1_17-C3_17 \\sim C1_17-C4_17 \\sim C1_17-C5_17
 C1_18-C3_18 \\sim C1_18-C4_18 \\sim C1_18-?
 C1_19-C3_19 \\sim C1_19-C4_19 \\sim C1_19-C5_19
 C1_20-C3_20 \\sim C1_20-C4_20 \\sim C1_20-C5_20
 with sigma of 0.04
 C223-C220 \\sim C223-C1_2 \\sim C222-C1_2 \\sim C222-C1_3 \\sim C221-C1_3
\\sim C221-C220
 with sigma of 0.02
 C220-C1_2 \\sim C223-C222 \\sim C1_2-C1_3 \\sim C222-C221 \\sim C1_3-C220
\\sim C221-C223
 with sigma of 0.04
 C233-C230 \\sim C233-C1_16 \\sim C232-C1_16 \\sim C232-C1_18 \\sim C231-C1_18
\\sim C231-C230
 with sigma of 0.02
 C242-C1_6 \\sim C243-C1_6 \\sim C243-C240 \\sim C241-C240 \\sim C241-C1_5
\\sim C242-C1_5
 with sigma of 0.02
 C211-C210 \\sim C210-C213 \\sim C213-C1_1 \\sim C1_1-C212 \\sim C212-C1_15
\\sim C1_15-C211
 with sigma of 0.001
 C240-C1_6 \\sim C243-C242 \\sim C1_6-C1_5 \\sim C242-C241 \\sim C1_5-C240
\\sim C241-C243
 with sigma of 0.04
 C230-C1_16 \\sim C233-C232 \\sim C1_16-C1_18 \\sim C232-C231 \\sim C1_18-C230
\\sim C231-C233
 with sigma of 0.04
 C272-C1_20 \\sim C273-C1_20 \\sim C273-C270 \\sim C271-C270 \\sim C271-C1_10
\\sim C272-C1_10
 with sigma of 0.02
 C270-C1_10 \\sim C271-C272 \\sim C1_10-C1_20 \\sim C272-C273 \\sim C1_20-C270
\\sim C273-C271
 with sigma of 0.04
 C261-C1_11 \\sim C261-C260 \\sim C263-C260 \\sim C263-C1_17 \\sim C262-C1_17
\\sim C262-C1_11
 with sigma of 0.02
 C260-C1_17 \\sim C263-C262 \\sim C1_17-C1_11 \\sim C262-C261 \\sim C1_11-C260
\\sim C261-C263
 with sigma of 0.04
 C282-C1_8 \\sim C283-C1_8 \\sim C283-C280 \\sim C281-C280 \\sim C281-C1_4
\\sim C282-C1_4
 with sigma of 0.02
 C280-C1_8 \\sim C283-C282 \\sim C1_8-C1_4 \\sim C282-C281 \\sim C1_4-C280
\\sim C281-C283
 with sigma of 0.04
 C292-C1_9 \\sim C291-C1_9 \\sim C291-C290 \\sim C293-C290 \\sim C293-C1_19
\\sim C292-C1_19
 with sigma of 0.02
 C290-C1_19 \\sim C293-C292 \\sim C1_19-C1_9 \\sim C292-C291 \\sim C1_9-C290
\\sim C291-C293
 with sigma of 0.04
 C253-C250 \\sim C251-C250 \\sim C251-C1_13 \\sim C252-C1_13 \\sim C252-C1_12
\\sim C253-C1_12
 with sigma of 0.02
 C250-C1_13 \\sim C251-C252 \\sim C1_13-C1_12 \\sim C252-C253 \\sim C1_12-C250
\\sim C253-C251
 with sigma of 0.04
 C425-C424 \\sim C424-C423 \\sim C423-C422 \\sim C422-C421 \\sim C421-C420
\\sim C425-C420
 with sigma of 0.02
 C423-C421 \\sim C422-C420 \\sim C421-C425 \\sim C420-C424 \\sim C425-C423
\\sim C424-C422
 with sigma of 0.04
 C375-C374 \\sim C375-C370 \\sim C371-C370 \\sim C372-C371 \\sim C373-C372
\\sim C374-C373
 with sigma of 0.02
3. Restrained planarity
 C392, C390, C391, N330, C390_$1, C391_$1
 with sigma of 0.001
 C360, N320, C361, C362
 with sigma of 0.1
 C362, C361, C360, N320, C361_$2, C360_$2
 with sigma of 0.001
 C223, C220, C221, C1_3, C222, C1_2
 with sigma of 0.01
 N300, C302, C300, C304, C303, C301
 with sigma of 0.01
 C250, C251, C252, C253, C1_13, C1_12
 with sigma of 0.01
 C230, C231, C233, C232, C1_16, C1_18
 with sigma of 0.01
 C332, C333, C334, N310, C330, C331
 with sigma of 0.01
 C242, C1_6, C243, C240, C241, C1_5
 with sigma of 0.01
 N340, C412, C414, C410, C413, C411
 with sigma of 0.01
 C210, C213, C1_1, C1_15, C212, C211
 with sigma of 0.001
 C270, C273, C271, C272, C1_10, C1_20
 with sigma of 0.01
 C260, C261, C1_11, C262, C1_17, C263
 with sigma of 0.01
 C1_8, C283, C280, C281, C1_4, C282
 with sigma of 0.01
 C290, C291, C1_9, C292, C1_19, C293
 with sigma of 0.01
 C421, C422, C423, C424, C425, C420
 with sigma of 0.1
 C423, C420, C421, C424, C425, C422
 with sigma of 0.01
 C310, C311, C312, C313, C314, C315
 with sigma of 0.005
 C370, C375, C374, C373, C372, C371
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C88 \\sim C80 \\sim C403 \\sim C404 \\sim C405 \\sim C400 \\sim C401 \\sim C402
\\sim C25 \\sim C46 \\sim C320 \\sim C350 \\sim C430 \\sim C370 \\sim C375
\\sim C374 \\sim C373 \\sim C372 \\sim C371 \\sim C45 \\sim C26 \\sim C381
\\sim C51 \\sim C87 \\sim C24 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim
C314 \\sim C315 \\sim C82 \\sim C48 \\sim C392 \\sim C390 \\sim C391 \\sim C15
\\sim C55 \\sim C60 \\sim C12 \\sim C52 \\sim C602 \\sim C11 \\sim C16 \\sim
C83 \\sim C423 \\sim C56 \\sim C223 \\sim C77 \\sim C72 \\sim C53 \\sim C50
\\sim C86 \\sim C81 \\sim C362 \\sim C361 \\sim C360 \\sim C23 \\sim C1 \\sim
C10 \\sim C66 \\sim C49 \\sim C73 \\sim C59 \\sim C47 \\sim C54 \\sim C302
\\sim C67 \\sim C91 \\sim C29 \\sim C412 \\sim C76 \\sim C607 \\sim C78 \\sim
C65 \\sim C44 \\sim C220 \\sim C261 \\sim C102 \\sim C420 \\sim C603 \\sim C606
\\sim C260 \\sim C283 \\sim C30 \\sim C280 \\sim C615 \\sim C222 \\sim C21
\\sim C332 \\sim C36 \\sim C75 \\sim C19 \\sim C61 \\sim C200 \\sim C13 \\sim
C230 \\sim C43 \\sim C221 \\sim C62 \\sim C242 \\sim C89 \\sim C614 \\sim C90
\\sim C18 \\sim C14 \\sim C35 \\sim C20 \\sim C293 \\sim C240 \\sim C241 \\sim
C84 \\sim C270 \\sim C231 \\sim C203 \\sim C68 \\sim C85 \\sim C31 \\sim C611
\\sim C601 \\sim C17 \\sim C233 \\sim C243 \\sim C58 \\sim C71 \\sim C273 \\sim
C41 \\sim C250 \\sim C251 \\sim C252 \\sim C253 \\sim C57 \\sim C28 \\sim C281
\\sim C70 \\sim C232 \\sim C210 \\sim C74 \\sim C22 \\sim C34 \\sim C600 \\sim
C201 \\sim C79 \\sim C613 \\sim C263 \\sim C39 \\sim C610 \\sim C612 \\sim C64
\\sim C63 \\sim C604 \\sim C608 \\sim C33 \\sim C40 \\sim C42 \\sim C271 \\sim
C609 \\sim C213 \\sim C69 \\sim C290 \\sim C211 \\sim C291 \\sim C202 \\sim
C300 \\sim C38 \\sim C32 \\sim C262 \\sim C605 \\sim C37 \\sim C282 \\sim C421
\\sim C272 \\sim C330 \\sim C304 \\sim C212 \\sim C292 \\sim C414 \\sim C410
\\sim C424 \\sim C303 \\sim C301 \\sim C331 \\sim C334 \\sim C425 \\sim C413
\\sim C344 \\sim C343 \\sim C342 \\sim C341 \\sim C340 \\sim C345 \\sim C333
\\sim C422 \\sim C411 \\sim N330 \\sim N320 \\sim N340 \\sim N300 \\sim N16
\\sim N310 \\sim N3 \\sim N2 \\sim N1 \\sim N9 \\sim N14 \\sim N4 \\sim N8
\\sim N15 \\sim N10 \\sim N13 \\sim N11 \\sim N5 \\sim N6 \\sim N12 \\sim N7:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C1_4, C2_4, C3_4, C4_4, C5_4}
{C1_7, C2_7, C3_7, C4_7, C5_7}
{C1_8, C2_8, C3_8, C4_8, C5_8}
{C1_9, C2_9, C3_9, C4_9, C5_9}
{C1_10, C2_10, C3_10, C4_10, C5_10}
{C1_11, C2_11, C3_11, C4_11, C5_11}
{C1_12, C2_12, C3_12, C4_12, C5_12}
{C1_13, C2_13, C3_13, C4_13, C5_13}
{C1_14, C2_14, C3_14, C4_14, C5_14}
{C1_15, C2_15, C3_15, C4_15, C5_15}
{C1_16, C2_16, C3_16, C4_16, C5_16}
{C1_17, C2_17, C3_17, C4_17, C5_17}
{C1_19, C2_19, C3_19, C4_19, C5_19}
{C1_20, C2_20, C3_20, C4_20, C5_20}
as
{C1_1, C2_1, C3_1, C4_1, C5_1} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Fixed Sof: C403(0.5) C404(0.5) H404(0.5) C405(0.5) H405(0.5) C400(0.5)
 C401(0.5) H401(0.5) C402(0.5) H402(0.5) C370(0.5) C375(0.5) H375(0.5)
 C374(0.5) H374(0.5) C373(0.5) C372(0.5) H372(0.5) C371(0.5) H371(0.5) H3A(0.5)
 H3B(0.5) H3A(0.5) H4B(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C2(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H3A(0.5)
8.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C4(H4A,
 H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,
 H5C)
8.b Aromatic/amide H refined with riding coordinates:
 C404(H404), C405(H405), C401(H401), C402(H402), C375(H375), C374(H374),
 C372(H372), C371(H371), C311(H311), C312(H312), C314(H314), C315(H315),
 C48(H48), C390(H390), C391(H391), C12(H12), C52(H52), C223(H223), C53(H53),
 C361(H361), C360(H360), C23(H23), C1(H1), C47(H47), C261(H261), C102(H102),
 C283(H283), C222(H222), C75(H75), C13(H13), C43(H43), C221(H221), C242(H242),
 C89(H89), C90(H90), C18(H18), C293(H293), C241(H241), C84(H84), C231(H231),
 C203(H203), C68(H68), C85(H85), C17(H17), C233(H233), C243(H243), C58(H58),
 C273(H273), C251(H251), C252(H252), C253(H253), C57(H57), C28(H28), C281(H281),
  C232(H232), C74(H74), C22(H22), C201(H201), C79(H79), C263(H263), C64(H64),
 C63(H63), C33(H33), C42(H42), C271(H271), C213(H213), C69(H69), C211(H211),
 C291(H291), C202(H202), C300(H300), C38(H38), C32(H32), C262(H262), C37(H37),
 C282(H282), C421(H421), C272(H272), C330(H330), C304(H304), C212(H212),
 C292(H292), C414(H414), C410(H410), C424(H424), C303(H303), C301(H301),
 C331(H331), C334(H334), C425(H425), C413(H413), C344(H344), C342(H342),
 C341(H341), C345(H345), C333(H333), C422(H422), C411(H411)
8.c Fitted hexagon refined as free rotating group:
 C403(C404,C405,C400,C401,C402), C370(C375,C374,C373,C372,C371), C310(C311,
 C312,C313,C314,C315), C344(C343,C342,C341,C340,C345)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57569(2) 0.66535(2) 0.49018(2) 0.0690(4) Uani 1 1 d . . . . .
Zn4 Zn 0.52542(2) 0.47458(2) 0.24966(3) 0.0654(4) Uani 1 2 d S T P . .
Zn5 Zn 0.57510(2) 0.66496(2) 0.00326(2) 0.0679(3) Uani 1 1 d . . . . .
Zn3 Zn 0.80844(2) 0.61688(3) 0.25553(3) 0.0664(4) Uani 1 2 d S T P . .
Zn2 Zn 0.75822(2) 0.75675(2) 0.25212(3) 0.0851(4) Uani 1 1 d . . . . .
N330 N 0.54998(7) 0.45002(7) 0.25194(14) 0.105(3) Uani 1 2 d DS TU P . .
N320 N 0.78377(8) 0.56753(16) 0.25634(15) 0.128(4) Uani 1 2 d DS TU P . .
N340 N 0.53208(14) 0.66397(15) 0.00360(13) 0.094(2) Uani 1 1 d D U . . .
N300 N 0.53297(12) 0.66480(13) 0.48962(13) 0.0905(19) Uani 1 1 d D U . . .
N16 N 0.56222(13) 0.62562(14) 0.02432(13) 0.0698(14) Uani 1 1 d . U . . .
N310 N 0.80096(15) 0.79848(14) 0.25313(15) 0.107(2) Uani 1 1 d D U . . .
N3 N 0.60017(13) 0.70248(14) 0.46771(15) 0.0785(16) Uani 1 1 d . U . . .
N2 N 0.56801(13) 0.63694(13) 0.46105(13) 0.0717(15) Uani 1 1 d . U . . .
N1 N 0.56427(12) 0.62871(13) 0.51328(12) 0.0653(14) Uani 1 1 d . U . . .
N9 N 0.78426(13) 0.62619(12) 0.28143(12) 0.0651(14) Uani 1 1 d . U . . .
N14 N 0.59986(13) 0.70417(13) -0.01730(13) 0.0728(15) Uani 1 1 d . U . . .
N4 N 0.59480(13) 0.69412(13) 0.52003(14) 0.0739(15) Uani 1 1 d . U . . .
N8 N 0.77001(14) 0.73035(13) 0.27411(15) 0.0796(16) Uani 1 1 d . U . . .
N15 N 0.56895(13) 0.63921(13) -0.02760(12) 0.0688(14) Uani 1 1 d . U . . .
N10 N 0.78413(13) 0.62558(12) 0.22915(12) 0.0678(14) Uani 1 1 d . U . . .
N13 N 0.59276(14) 0.69104(14) 0.03399(13) 0.0725(15) Uani 1 1 d . U . . .
N11 N 0.54854(14) 0.50847(14) 0.27488(13) 0.0769(16) Uani 1 1 d . U . . .
N5 N 0.74087(15) 0.76610(14) 0.28222(17) 0.0961(18) Uani 1 1 d . U . . .
N6 N 0.73306(16) 0.77025(16) 0.23052(18) 0.1004(19) Uani 1 1 d . U . . .
N12 N 0.55071(14) 0.50630(14) 0.22358(13) 0.0762(15) Uani 1 1 d . U . . .
C88 C 0.54600(16) 0.59565(17) 0.01525(17) 0.0722(16) Uani 1 1 d . U . . .
C80 C 0.68287(10) 0.3657(2) 0.2547(2) 0.061(2) Uani 1 2 d S TU P . .
C403 C 0.6337(2) 0.3684(2) 0.25426(15) 0.063(2) Uani 0.5 1 d G U P A -1
C404 C 0.61672(19) 0.36672(17) 0.23378(13) 0.066(3) Uani 0.5 1 d G U P A -1
H404 H 0.615914 0.354384 0.220364 0.080 Uiso 0.5 1 calc R U P A -1
C405 C 0.60090(17) 0.38315(19) 0.23292(13) 0.070(3) Uani 0.5 1 d G U P A -1
H405 H 0.589291 0.382043 0.218916 0.083 Uiso 0.5 1 calc R U P A -1
C400 C 0.6021(2) 0.4012(2) 0.25254(16) 0.071(2) Uani 0.5 1 d G U P A -1
C401 C 0.6191(2) 0.40284(19) 0.27302(14) 0.071(3) Uani 0.5 1 d G U P A -1
H401 H 0.619872 0.415179 0.286434 0.086 Uiso 0.5 1 calc R U P A -1
C402 C 0.63488(18) 0.3864(2) 0.27388(13) 0.068(3) Uani 0.5 1 d G U P A -1
H402 H 0.646495 0.387520 0.287883 0.081 Uiso 0.5 1 calc R U P A -1
C25 C 0.54148(15) 0.58726(16) 0.48208(16) 0.0690(16) Uani 1 1 d . U . . .
C46 C 0.78524(17) 0.71520(16) 0.26642(18) 0.0809(18) Uani 1 1 d . U . . .
C320 C 0.36142(18) 0.66696(18) 0.4872(2) 0.111(3) Uani 1 1 d . U . . .
N7 N 0.76566(15) 0.73746(14) 0.22193(15) 0.0876(17) Uani 1 1 d . U . . .
C350 C 0.97168(17) 0.97217(18) 0.25612(19) 0.098(3) Uani 1 1 d . U . . .
C430 C 0.36131(18) 0.66710(18) 0.0075(2) 0.109(3) Uani 1 1 d . U . . .
C370 C 0.7319(2) 0.46610(10) 0.25539(16) 0.068(2) Uani 0.5 1 d DG U P B -1
C375 C 0.7147(2) 0.44966(15) 0.27544(13) 0.069(3) Uani 0.5 1 d DG U P B -1
H375 H 0.713613 0.460481 0.289262 0.082 Uiso 0.5 1 calc R U P B -1
C374 C 0.69887(18) 0.41740(15) 0.27528(13) 0.065(3) Uani 0.5 1 d DG U P B -1
H374 H 0.687049 0.406170 0.288987 0.078 Uiso 0.5 1 calc R U P B -1
C373 C 0.7004(2) 0.40157(10) 0.25506(15) 0.065(2) Uani 0.5 1 d DG U P B -1
C372 C 0.71769(19) 0.41800(15) 0.23500(13) 0.066(3) Uani 0.5 1 d DG U P B -1
H372 H 0.718728 0.407185 0.221184 0.079 Uiso 0.5 1 calc R U P B -1
C371 C 0.73347(17) 0.45027(15) 0.23517(13) 0.064(3) Uani 0.5 1 d DG U P B -1
H371 H 0.745291 0.461497 0.221458 0.077 Uiso 0.5 1 calc R U P B -1
C45 C 0.79190(17) 0.71297(15) 0.24122(18) 0.0776(17) Uani 1 1 d . U . . .
C26 C 0.54743(15) 0.59780(16) 0.50665(16) 0.0672(15) Uani 1 1 d . U . . .
C381 C 0.65053(10) 0.34947(10) 0.2544(2) 0.065(2) Uani 1 2 d S TU P A .
C51 C 0.79096(17) 0.63226(15) 0.30550(15) 0.0680(16) Uani 1 1 d . U . . .
C87 C 0.54083(16) 0.58759(17) -0.00877(17) 0.0727(17) Uani 1 1 d . U . . .
C24 C 0.55247(15) 0.60491(17) 0.46175(16) 0.0705(16) Uani 1 1 d . U . . .
C310 C 0.44680(13) 0.66521(19) 0.48807(15) 0.118(2) Uani 1 1 d G U . . .
C311 C 0.43316(16) 0.6649(2) 0.46602(13) 0.148(3) Uani 1 1 d G U . . .
H311 H 0.442632 0.664055 0.451308 0.177 Uiso 1 1 calc R U . . .
C312 C 0.40566(16) 0.6657(2) 0.46549(13) 0.151(3) Uani 1 1 d G U . . .
H312 H 0.396343 0.665503 0.450415 0.181 Uiso 1 1 calc R U . . .
C313 C 0.39181(12) 0.66693(18) 0.48701(16) 0.121(3) Uani 1 1 d G U . . .
C314 C 0.40545(16) 0.6673(2) 0.50906(13) 0.154(3) Uani 1 1 d G U . . .
H314 H 0.395975 0.668083 0.523763 0.185 Uiso 1 1 calc R U . . .
C315 C 0.43294(16) 0.6664(2) 0.50959(12) 0.152(3) Uani 1 1 d G U . . .
H315 H 0.442264 0.666635 0.524657 0.182 Uiso 1 1 calc R U . . .
C82 C 0.59107(18) 0.68110(18) -0.05801(16) 0.0771(17) Uani 1 1 d . U . . .
C48 C 0.78562(18) 0.71307(17) 0.30688(19) 0.087(2) Uani 1 1 d . U . . .
H48 H 0.788460 0.708880 0.323170 0.105 Uiso 1 1 calc R U . . .
C392 C 0.58441(8) 0.41559(8) 0.25283(10) 0.095(3) Uani 1 2 d DS TU P . .
C390 C 0.58145(9) 0.46565(10) 0.25215(10) 0.159(3) Uani 1 1 d D U . . .
H390 H 0.593013 0.487691 0.252011 0.191 Uiso 1 1 calc R U . . .
C391 C 0.59633(11) 0.44773(10) 0.25257(6) 0.157(3) Uani 1 1 d D U . . .
H391 H 0.618354 0.459654 0.252697 0.189 Uiso 1 1 calc R U . . .
C15 C 0.61686(18) 0.74378(18) 0.4979(2) 0.0848(18) Uani 1 1 d . U . . .
C55 C 0.74174(17) 0.61924(16) 0.25529(16) 0.0725(17) Uani 1 1 d . U . . .
C60 C 0.81829(12) 0.6366(2) 0.1942(2) 0.073(2) Uani 1 2 d S TU P . .
C12 C 0.60532(19) 0.71373(19) 0.55855(19) 0.091(2) Uani 1 1 d . U . . .
H12 H 0.606441 0.714583 0.575733 0.109 Uiso 1 1 calc R U . . .
C52 C 0.76560(18) 0.63257(16) 0.31758(16) 0.0755(18) Uani 1 1 d . U . . .
H52 H 0.764632 0.636897 0.334213 0.091 Uiso 1 1 calc R U . . .
C602 C 0.51950(16) 0.55460(17) 0.47874(16) 0.0723(18) Uani 1 1 d . U . . .
C11 C 0.59145(17) 0.68609(18) 0.54370(18) 0.0766(17) Uani 1 1 d . U . . .
C16 C 0.61294(18) 0.73352(18) 0.47430(19) 0.0821(18) Uani 1 1 d . U . . .
C83 C 0.57631(17) 0.64968(18) -0.05107(16) 0.0733(17) Uani 1 1 d . U . . .
C423 C 0.39105(18) 0.66662(18) 0.00734(19) 0.123(3) Uani 1 1 d D U . . .
C56 C 0.75635(17) 0.62327(15) 0.23270(15) 0.0703(16) Uani 1 1 d . U . . .
C223 C 0.81413(12) 0.6283(2) 0.36112(17) 0.073(2) Uani 1 2 d DS TU P . .
H223 H 0.803256 0.606513 0.358285 0.087 Uiso 1 2 calc R U P . .
C77 C 0.61434(18) 0.74286(18) 0.01567(17) 0.0797(18) Uani 1 1 d . U . . .
C72 C 0.57371(17) 0.64905(19) 0.06456(16) 0.0768(17) Uani 1 1 d . U . . .
C53 C 0.74370(18) 0.62562(16) 0.30100(15) 0.0744(18) Uani 1 1 d . U . . .
H53 H 0.723647 0.622978 0.303627 0.089 Uiso 1 1 calc R U . . .
C50 C 0.81874(11) 0.6375(2) 0.3165(2) 0.072(2) Uani 1 2 d S TU P . .
C86 C 0.55321(16) 0.60748(17) -0.02943(16) 0.0735(17) Uani 1 1 d . U . . .
C81 C 0.60142(17) 0.70610(18) -0.04212(17) 0.0758(17) Uani 1 1 d . U . . .
C362 C 0.74968(9) 0.49935(18) 0.25513(10) 0.087(3) Uani 1 2 d DS TU P . .
C361 C 0.73745(16) 0.51847(15) 0.25547(6) 0.181(3) Uani 1 1 d D U . . .
H361 H 0.715404 0.507882 0.255283 0.217 Uiso 1 1 calc R U . . .
C360 C 0.75132(8) 0.55077(15) 0.25604(11) 0.187(4) Uani 1 1 d D U . . .
H360 H 0.739347 0.560824 0.256218 0.224 Uiso 1 1 calc R U . . .
C23 C 0.54776(18) 0.59310(19) 0.43678(16) 0.082(2) Uani 1 1 d . U . . .
H23 H 0.537274 0.571923 0.431987 0.098 Uiso 1 1 calc R U . . .
C1 C 0.6153(2) 0.73863(19) -0.04942(19) 0.089(2) Uani 1 1 d . U . . .
H1 H 0.619457 0.746566 -0.065467 0.107 Uiso 1 1 calc R U . . .
C10 C 0.57663(17) 0.65584(18) 0.55264(17) 0.0787(17) Uani 1 1 d . U . . .
C66 C 0.59167(18) 0.54386(18) 0.24945(16) 0.0792(18) Uani 1 1 d . U . . .
C49 C 0.77066(18) 0.72979(16) 0.29834(19) 0.0808(18) Uani 1 1 d . U . . .
C73 C 0.58801(18) 0.68080(19) 0.05715(17) 0.0756(17) Uani 1 1 d . U . . .
C59 C 0.79097(17) 0.63279(16) 0.20557(16) 0.0714(17) Uani 1 1 d . U . . .
C47 C 0.79476(18) 0.70465(17) 0.28635(18) 0.0833(19) Uani 1 1 d . U . . .
H47 H 0.805691 0.693546 0.285688 0.100 Uiso 1 1 calc R U . . .
C54 C 0.75614(17) 0.62293(15) 0.27860(16) 0.0705(16) Uani 1 1 d . U . . .
C302 C 0.47519(17) 0.66499(19) 0.48784(17) 0.115(2) Uani 1 1 d D U . . .
C67 C 0.57903(17) 0.53192(18) 0.22682(16) 0.0748(17) Uani 1 1 d . U . . .
C91 C 0.56202(17) 0.62402(18) 0.04845(17) 0.0723(17) Uani 1 1 d . U . . .
C29 C 0.56346(17) 0.62839(17) 0.53762(17) 0.0732(17) Uani 1 1 d . U . . .
C412 C 0.47540(18) 0.6657(2) 0.00592(18) 0.117(2) Uani 1 1 d D U . . .
C76 C 0.60597(18) 0.72294(18) 0.03558(17) 0.0762(17) Uani 1 1 d . U . . .
C607 C 0.83718(17) 0.69983(15) 0.23664(15) 0.0724(19) Uani 1 1 d . U . . .
C78 C 0.61196(18) 0.73435(18) -0.00919(17) 0.0774(17) Uani 1 1 d . U . . .
C65 C 0.57701(19) 0.53447(19) 0.27189(17) 0.0817(19) Uani 1 1 d . U . . .
C44 C 0.78199(17) 0.72193(17) 0.22085(19) 0.0833(18) Uani 1 1 d . U . . .
C220 C 0.82413(10) 0.6483(2) 0.34181(19) 0.073(2) Uani 1 2 d DS TU P . .
C261 C 0.58761(15) 0.62869(14) 0.10035(15) 0.0823(19) Uani 1 1 d D U . . .
H261 H 0.599299 0.623380 0.089781 0.099 Uiso 1 1 calc R U . . .
C102 C 0.53728(17) 0.57835(19) 0.52758(16) 0.0768(18) Uani 1 1 d . U . . .
H102 H 0.526098 0.556300 0.527887 0.092 Uiso 1 1 calc R U . . .
C420 C 0.44741(19) 0.66514(19) 0.00581(18) 0.120(2) Uani 1 1 d D U . . .
C603 C 0.49789(17) 0.52877(17) 0.47748(15) 0.0715(19) Uani 1 1 d . U . . .
C606 C 0.81435(19) 0.70357(16) 0.23799(17) 0.0818(19) Uani 1 1 d . U . . .
C260 C 0.57157(15) 0.64234(15) 0.09080(16) 0.0843(18) Uani 1 1 d D U . . .
C283 C 0.74779(16) 0.71285(18) 0.35124(18) 0.095(2) Uani 1 1 d D U . . .
H283 H 0.735505 0.695008 0.341597 0.114 Uiso 1 1 calc R U . . .
C30 C 0.75951(19) 0.74432(18) 0.3140(2) 0.0910(19) Uani 1 1 d . U . . .
C280 C 0.76255(16) 0.74180(16) 0.34061(18) 0.0908(19) Uani 1 1 d D U . . .
C615 C 0.49640(17) 0.53051(18) -0.01586(15) 0.076(2) Uani 1 1 d . U . . .
C222 C 0.83560(10) 0.6712(2) 0.3885(2) 0.074(2) Uani 1 2 d DS TU P . .
H222 H 0.839479 0.678959 0.404599 0.089 Uiso 1 2 calc R U P . .
C21 C 0.57239(18) 0.64459(18) 0.43692(18) 0.0819(19) Uani 1 1 d . U . . .
C332 C 0.85908(18) 0.85641(17) 0.25486(18) 0.116(3) Uani 1 1 d D U . . .
C36 C 0.7211(2) 0.7878(2) 0.2382(2) 0.110(2) Uani 1 1 d . U . . .
C75 C 0.6100(2) 0.7325(2) 0.05992(17) 0.086(2) Uani 1 1 d . U . . .
H75 H 0.618716 0.753249 0.065497 0.103 Uiso 1 1 calc R U . . .
C19 C 0.59943(18) 0.70249(18) 0.4427(2) 0.0850(19) Uani 1 1 d . U . . .
C61 C 0.51424(13) 0.48576(13) 0.3105(2) 0.080(2) Uani 1 2 d S TU P . .
C200 C 0.57409(18) 0.6516(2) 0.57928(18) 0.0856(18) Uani 1 1 d . U . . .
C13 C 0.6163(2) 0.7379(2) 0.54331(18) 0.091(2) Uani 1 1 d . U . . .
H13 H 0.626541 0.759195 0.547820 0.110 Uiso 1 1 calc R U . . .
C230 C 0.82466(11) 0.6493(2) 0.1691(2) 0.080(2) Uani 1 2 d DS TU P . .
C43 C 0.7879(2) 0.71741(19) 0.19656(19) 0.093(2) Uani 1 1 d . U . . .
H43 H 0.798916 0.707474 0.191328 0.112 Uiso 1 1 calc R U . . .
C221 C 0.83988(10) 0.6798(2) 0.3461(2) 0.078(2) Uani 1 2 d DS TU P . .
H221 H 0.846807 0.693614 0.332682 0.093 Uiso 1 2 calc R U P . .
C62 C 0.54114(19) 0.50903(19) 0.29910(17) 0.086(2) Uani 1 1 d . U . . .
C242 C 0.49852(12) 0.50148(12) 0.3836(2) 0.084(2) Uani 1 2 d DS TU P . .
H242 H 0.494946 0.505054 0.399908 0.101 Uiso 1 2 calc R U P . .
C89 C 0.53620(18) 0.57532(19) 0.03542(17) 0.0799(19) Uani 1 1 d . U . . .
H89 H 0.524883 0.553300 0.034557 0.096 Uiso 1 1 calc R U . . .
C614 C 0.51836(17) 0.55610(19) -0.01363(16) 0.0772(19) Uani 1 1 d . U . . .
C90 C 0.54498(17) 0.59129(18) 0.05508(17) 0.0778(19) Uani 1 1 d . U . . .
H90 H 0.541065 0.583188 0.071080 0.093 Uiso 1 1 calc R U . . .
C18 C 0.61265(19) 0.73323(18) 0.4336(2) 0.090(2) Uani 1 1 d . U . . .
H18 H 0.615357 0.739482 0.417085 0.108 Uiso 1 1 calc R U . . .
C14 C 0.60976(18) 0.72603(18) 0.51878(18) 0.0835(18) Uani 1 1 d . U . . .
C35 C 0.7192(2) 0.7949(2) 0.2613(2) 0.106(2) Uani 1 1 d . U . . .
C20 C 0.58730(19) 0.67531(19) 0.42774(19) 0.0884(19) Uani 1 1 d . U . . .
C293 C 0.7672(3) 0.7764(2) 0.1485(2) 0.132(3) Uani 1 1 d D U . . .
H293 H 0.787464 0.786078 0.155215 0.159 Uiso 1 1 calc R U . . .
C240 C 0.50881(12) 0.49119(12) 0.3360(2) 0.085(2) Uani 1 2 d DS TU P . .
C241 C 0.51938(14) 0.48062(14) 0.35463(19) 0.087(3) Uani 1 2 d DS TU P . .
H241 H 0.530160 0.469840 0.351022 0.104 Uiso 1 2 calc R U P . .
C84 C 0.56533(19) 0.62369(18) -0.06752(18) 0.085(2) Uani 1 1 d . U . . .
H84 H 0.567621 0.624579 -0.084631 0.102 Uiso 1 1 calc R U . . .
C270 C 0.59641(18) 0.68799(15) -0.08436(16) 0.0819(18) Uani 1 1 d D U . . .
C231 C 0.81442(13) 0.6288(3) 0.14930(18) 0.078(2) Uani 1 2 d DS TU P L .
H231 H 0.803530 0.607060 0.152030 0.094 Uiso 1 2 calc R U P . .
C203 C 0.58733(18) 0.63694(18) 0.59110(17) 0.0823(19) Uani 1 1 d . U . . .
H203 H 0.598493 0.629660 0.581827 0.099 Uiso 1 1 calc R U . . .
C68 C 0.5922(2) 0.5445(2) 0.20368(17) 0.096(2) Uani 1 1 d . U . . .
H68 H 0.612435 0.561536 0.201013 0.115 Uiso 1 1 calc R U . . .
C85 C 0.55147(19) 0.5985(2) -0.05400(17) 0.085(2) Uani 1 1 d . U . . .
H85 H 0.541906 0.577732 -0.059772 0.102 Uiso 1 1 calc R U . . .
C31 C 0.7455(2) 0.76184(17) 0.3056(2) 0.094(2) Uani 1 1 d . U . . .
C611 C 0.70943(19) 0.61071(18) 0.25528(16) 0.0796(19) Uani 1 1 d . U . . .
C601 C 0.6293(2) 0.8007(2) 0.50232(19) 0.099(3) Uani 1 1 d . U . . .
C17 C 0.6206(2) 0.7517(2) 0.45331(19) 0.093(2) Uani 1 1 d . U . . .
H17 H 0.629862 0.773710 0.453007 0.112 Uiso 1 1 calc R U . . .
C233 C 0.84072(11) 0.6814(2) 0.1653(2) 0.083(2) Uani 1 2 d DS TU P L .
H233 H 0.847603 0.695205 0.178758 0.099 Uiso 1 2 calc R U P . .
C243 C 0.49292(12) 0.50708(12) 0.3411(2) 0.083(2) Uani 1 2 d DS TU P . .
H243 H 0.485604 0.514395 0.328228 0.100 Uiso 1 2 calc R U P . .
C58 C 0.76741(19) 0.63534(18) 0.19362(17) 0.0820(19) Uani 1 1 d . U . . .
H58 H 0.767287 0.640736 0.177137 0.098 Uiso 1 1 calc R U . . .
C71 C 0.51940(18) 0.48060(18) 0.1873(3) 0.105(3) Uani 1 2 d S TU P . .
C273 C 0.6260(2) 0.70539(16) -0.09275(16) 0.091(2) Uani 1 1 d D U . . .
H273 H 0.642807 0.711834 -0.081745 0.110 Uiso 1 1 calc R U . . .
C41 C 0.7609(2) 0.74186(19) 0.1979(2) 0.094(2) Uani 1 1 d . U . . .
C250 C 0.5155(2) 0.4845(2) 0.1608(3) 0.137(4) Uani 1 2 d DS TU P . .
C251 C 0.5270(2) 0.4730(2) 0.1440(3) 0.154(4) Uani 1 2 d DS TU P K .
H251 H 0.537505 0.462495 0.149308 0.184 Uiso 1 2 calc R U P . .
C252 C 0.5090(2) 0.4910(2) 0.1130(3) 0.188(5) Uani 1 2 d DS TU P K .
H252 H 0.506650 0.493350 0.096144 0.226 Uiso 1 2 calc R U P . .
C253 C 0.5004(2) 0.4996(2) 0.1532(3) 0.152(4) Uani 1 2 d DS TU P K .
H253 H 0.492199 0.507801 0.164629 0.182 Uiso 1 2 calc R U P . .
C57 C 0.74481(19) 0.62855(17) 0.21035(16) 0.0801(19) Uani 1 1 d . U . . .
H57 H 0.725425 0.627508 0.207806 0.096 Uiso 1 1 calc R U . . .
C28 C 0.54669(18) 0.59746(18) 0.54667(17) 0.0803(19) Uani 1 1 d . U . . .
H28 H 0.542897 0.591511 0.563217 0.096 Uiso 1 1 calc R U . . .
C281 C 0.78035(18) 0.76766(19) 0.35423(19) 0.104(2) Uani 1 1 d D U . . .
H281 H 0.790500 0.787467 0.346670 0.125 Uiso 1 1 calc R U . . .
C70 C 0.5454(2) 0.5042(2) 0.19901(18) 0.092(2) Uani 1 1 d . U . . .
C232 C 0.83620(12) 0.6724(2) 0.1224(2) 0.087(3) Uani 1 2 d DS TU P L .
H232 H 0.840153 0.680306 0.106302 0.104 Uiso 1 2 calc R U P . .
C210 C 0.58959(12) 0.67953(10) 0.40173(18) 0.107(2) Uani 1 1 d D U . . .
C74 C 0.5995(2) 0.7069(2) 0.07397(18) 0.089(2) Uani 1 1 d . U . . .
H74 H 0.599454 0.706143 0.091160 0.107 Uiso 1 1 calc R U . . .
C22 C 0.56088(18) 0.61755(19) 0.42224(18) 0.089(2) Uani 1 1 d . U . . .
H22 H 0.562334 0.617095 0.405107 0.106 Uiso 1 1 calc R U . . .
C34 C 0.7279(2) 0.78520(19) 0.2823(2) 0.104(2) Uani 1 1 d . U . . .
C600 C 0.6258(2) 0.77531(19) 0.50128(19) 0.093(2) Uani 1 1 d . U . . .
C201 C 0.5572(2) 0.6619(2) 0.5930(2) 0.103(2) Uani 1 1 d . U . . .
H201 H 0.547694 0.672029 0.585097 0.123 Uiso 1 1 calc R U . . .
C79 C 0.6210(2) 0.7548(2) -0.02907(18) 0.091(2) Uani 1 1 d . U . . .
H79 H 0.629790 0.776708 -0.028072 0.109 Uiso 1 1 calc R U . . .
C613 C 0.6262(2) 0.79959(19) 0.02200(17) 0.088(2) Uani 1 1 d . U . . .
C263 C 0.55439(19) 0.65010(19) 0.10636(17) 0.106(2) Uani 1 1 d D U . . .
H263 H 0.543238 0.659426 0.100046 0.127 Uiso 1 1 calc R U . . .
C39 C 0.7318(2) 0.7694(2) 0.2061(2) 0.108(2) Uani 1 1 d . U . . .
C610 C 0.68253(19) 0.60019(19) 0.25333(17) 0.084(2) Uani 1 1 d . U . . .
C612 C 0.6222(2) 0.7739(2) 0.02002(17) 0.087(2) Uani 1 1 d . U . . .
C64 C 0.5878(2) 0.5496(2) 0.29498(18) 0.109(3) Uani 1 1 d . U . . .
H64 H 0.607204 0.567655 0.298124 0.131 Uiso 1 1 calc R U . . .
C63 C 0.5663(2) 0.5342(2) 0.31051(19) 0.107(3) Uani 1 1 d . U . . .
H63 H 0.567227 0.539103 0.327223 0.129 Uiso 1 1 calc R U . . .
C604 C 0.7095(2) 0.8174(2) 0.2659(2) 0.114(3) Uani 1 1 d . U . . .
C608 C 0.6243(2) 0.5673(2) 0.25047(17) 0.088(2) Uani 1 1 d . U . . .
C33 C 0.7245(2) 0.7912(2) 0.3064(2) 0.110(2) Uani 1 1 d . U . . .
H33 H 0.715980 0.803580 0.311602 0.132 Uiso 1 1 calc R U . . .
C40 C 0.7446(2) 0.7571(2) 0.1901(2) 0.105(2) Uani 1 1 d . U . . .
C42 C 0.7748(2) 0.72987(19) 0.1820(2) 0.095(2) Uani 1 1 d . U . . .
H42 H 0.774971 0.730438 0.164847 0.114 Uiso 1 1 calc R U . . .
C271 C 0.5723(2) 0.67880(17) -0.10058(17) 0.104(2) Uani 1 1 d D U . . .
H271 H 0.551465 0.666671 -0.095078 0.125 Uiso 1 1 calc R U . . .
C609 C 0.6513(2) 0.5844(2) 0.25119(17) 0.089(2) Uani 1 1 d . U . . .
C213 C 0.61897(14) 0.69691(8) 0.39179(15) 0.118(3) Uani 1 1 d D U . . .
H213 H 0.636557 0.704975 0.402146 0.141 Uiso 1 1 calc R U . . .
C69 C 0.5723(2) 0.5290(2) 0.18701(19) 0.106(3) Uani 1 1 d . U . . .
H69 H 0.574757 0.533092 0.170110 0.127 Uiso 1 1 calc R U . . .
C290 C 0.7416(2) 0.76002(18) 0.1635(2) 0.111(2) Uani 1 1 d D U . . .
C211 C 0.5639(2) 0.66771(16) 0.38669(15) 0.134(3) Uani 1 1 d D U . . .
H211 H 0.543782 0.655815 0.393590 0.161 Uiso 1 1 calc R U . . .
C291 C 0.7122(2) 0.74601(19) 0.1540(2) 0.123(3) Uani 1 1 d D U . . .
H291 H 0.694813 0.734820 0.164257 0.148 Uiso 1 1 calc R U . . .
C202 C 0.5685(2) 0.6434(2) 0.6281(2) 0.109(2) Uani 1 1 d . U . . .
H202 H 0.566884 0.640914 0.645139 0.131 Uiso 1 1 calc R U . . .
C300 C 0.53054(19) 0.6856(2) 0.47525(17) 0.143(3) Uani 1 1 d D U . . .
H300 H 0.547533 0.700139 0.465739 0.171 Uiso 1 1 calc R U . . .
C38 C 0.7169(2) 0.7869(2) 0.1974(3) 0.121(3) Uani 1 1 d . U . . .
H38 H 0.712596 0.789763 0.181123 0.146 Uiso 1 1 calc R U . . .
C32 C 0.7350(2) 0.77721(19) 0.3213(2) 0.106(2) Uani 1 1 d . U . . .
H32 H 0.735287 0.777526 0.338517 0.127 Uiso 1 1 calc R U . . .
C262 C 0.5701(2) 0.63049(19) 0.13937(18) 0.111(2) Uani 1 1 d D U . . .
H262 H 0.569562 0.626375 0.156216 0.133 Uiso 1 1 calc R U . . .
C605 C 0.7055(2) 0.83893(15) 0.2686(2) 0.120(3) Uani 1 1 d D U . . .
C37 C 0.7107(3) 0.7978(2) 0.2175(2) 0.121(3) Uani 1 1 d . U . . .
H37 H 0.700992 0.810136 0.218044 0.145 Uiso 1 1 calc R U . . .
C282 C 0.7688(2) 0.7363(2) 0.3887(2) 0.117(3) Uani 1 1 d D U . . .
H282 H 0.771051 0.734514 0.405631 0.140 Uiso 1 1 calc R U . . .
C421 C 0.43322(17) 0.6646(2) 0.02816(19) 0.144(3) Uani 1 1 d D U . . .
H421 H 0.442768 0.663722 0.042805 0.173 Uiso 1 1 calc R U . . .
C272 C 0.6080(3) 0.7046(2) -0.1324(2) 0.124(3) Uani 1 1 d D U . . .
H272 H 0.612075 0.710468 -0.148983 0.148 Uiso 1 1 calc R U . . .
C330 C 0.8044(2) 0.8210(2) 0.2688(2) 0.158(4) Uani 1 1 d D U . . .
H330 H 0.788050 0.817894 0.279311 0.189 Uiso 1 1 calc R U . . .
C304 C 0.50864(19) 0.6438(2) 0.50339(17) 0.151(3) Uani 1 1 d D U . . .
H304 H 0.510157 0.629157 0.513511 0.181 Uiso 1 1 calc R U . . .
C212 C 0.59661(17) 0.69029(15) 0.3533(2) 0.157(4) Uani 1 1 d D U . . .
H212 H 0.599081 0.694067 0.336347 0.189 Uiso 1 1 calc R U . . .
C292 C 0.7336(3) 0.7645(2) 0.1145(2) 0.151(3) Uani 1 1 d D U . . .
H292 H 0.730724 0.765866 0.097612 0.182 Uiso 1 1 calc R U . . .
C414 C 0.5293(2) 0.6840(2) -0.01144(17) 0.150(3) Uani 1 1 d D U . . .
H414 H 0.545100 0.697152 -0.022444 0.180 Uiso 1 1 calc R U . . .
C410 C 0.50997(19) 0.6451(2) 0.01933(17) 0.145(3) Uani 1 1 d D U . . .
H410 H 0.512578 0.631293 0.029647 0.174 Uiso 1 1 calc R U . . .
C424 C 0.40524(18) 0.6672(2) -0.0150(2) 0.157(3) Uani 1 1 d D U . . .
H424 H 0.395663 0.668016 -0.029646 0.189 Uiso 1 1 calc R U . . .
C303 C 0.4812(2) 0.6453(2) 0.50156(19) 0.156(3) Uani 1 1 d D U . . .
H303 H 0.464311 0.630640 0.511125 0.187 Uiso 1 1 calc R U . . .
C301 C 0.50153(18) 0.6848(2) 0.47499(18) 0.150(3) Uani 1 1 d D U . . .
H301 H 0.500171 0.699470 0.464848 0.180 Uiso 1 1 calc R U . . .
C331 C 0.8330(2) 0.8491(2) 0.2690(2) 0.163(4) Uani 1 1 d D U . . .
H331 H 0.834753 0.864662 0.279884 0.196 Uiso 1 1 calc R U . . .
C334 C 0.8246(2) 0.8023(2) 0.23871(19) 0.167(4) Uani 1 1 d D U . . .
H334 H 0.822649 0.786403 0.228091 0.201 Uiso 1 1 calc R U . . .
C425 C 0.43338(19) 0.6664(2) -0.01617(19) 0.157(3) Uani 1 1 d D U . . .
H425 H 0.442609 0.666838 -0.031327 0.189 Uiso 1 1 calc R U . . .
C413 C 0.5005(2) 0.6837(2) -0.00934(19) 0.160(3) Uani 1 1 d D U . . .
H413 H 0.498131 0.697593 -0.019711 0.192 Uiso 1 1 calc R U . . .
C344 C 0.92907(17) 0.92797(16) 0.23377(12) 0.170(4) Uani 1 1 d G U . . .
H344 H 0.938966 0.938051 0.219111 0.204 Uiso 1 1 calc R U . . .
C343 C 0.94224(11) 0.94142(11) 0.25590(14) 0.105(2) Uani 1 1 d G U . . .
C342 C 0.92776(16) 0.92667(16) 0.27735(12) 0.151(4) Uani 1 1 d G U . . .
H342 H 0.936762 0.935866 0.292475 0.181 Uiso 1 1 calc R U . . .
C341 C 0.90012(16) 0.89845(16) 0.27667(12) 0.153(4) Uani 1 1 d G U . . .
H341 H 0.890231 0.888367 0.291334 0.184 Uiso 1 1 calc R U . . .
C340 C 0.88696(12) 0.88499(11) 0.25454(14) 0.105(2) Uani 1 1 d G U . . .
C345 C 0.90143(17) 0.89975(16) 0.23309(12) 0.167(4) Uani 1 1 d G U . . .
H345 H 0.892434 0.890551 0.217970 0.200 Uiso 1 1 calc R U . . .
C333 C 0.8522(2) 0.83098(19) 0.24023(19) 0.175(4) Uani 1 1 d D U . . .
H333 H 0.868459 0.833386 0.229819 0.210 Uiso 1 1 calc R U . . .
C422 C 0.40513(17) 0.6653(2) 0.02922(19) 0.150(3) Uani 1 1 d D U . . .
H422 H 0.395913 0.664937 0.044372 0.180 Uiso 1 1 calc R U . . .
C411 C 0.4830(2) 0.6471(2) 0.01953(18) 0.149(3) Uani 1 1 d D U . . .
H411 H 0.467496 0.633753 0.030697 0.179 Uiso 1 1 calc R U . . .
C1_1 C 0.62340(17) 0.70285(11) 0.36716(14) 0.138(3) Uani 1 1 d D U . . .
C2_1 C 0.6562(3) 0.7228(2) 0.3583(2) 0.156(3) Uani 1 1 d D U . . .
C3_1 C 0.6827(3) 0.7327(3) 0.3768(2) 0.175(5) Uani 1 1 d D U . . .
H3A_1 H 0.680374 0.744763 0.389737 0.262 Uiso 1 1 calc R U . . .
H3B_1 H 0.682004 0.714152 0.383669 0.262 Uiso 1 1 calc R U . . .
H3C_1 H 0.702729 0.745363 0.368645 0.262 Uiso 1 1 calc R U . . .
C4_1 C 0.6594(3) 0.7530(3) 0.3503(3) 0.195(5) Uani 1 1 d D U . . .
H4A_1 H 0.654251 0.762366 0.363781 0.292 Uiso 1 1 calc R U . . .
H4B_1 H 0.680839 0.766993 0.345111 0.292 Uiso 1 1 calc R U . . .
H4C_1 H 0.645275 0.749309 0.336741 0.292 Uiso 1 1 calc R U . . .
C5_1 C 0.6631(3) 0.7051(3) 0.3403(3) 0.183(5) Uani 1 1 d D U . . .
H5A_1 H 0.660189 0.685872 0.347665 0.274 Uiso 1 1 calc R U . . .
H5B_1 H 0.649085 0.699944 0.326399 0.274 Uiso 1 1 calc R U . . .
H5C_1 H 0.684649 0.717628 0.334769 0.274 Uiso 1 1 calc R U . . .
C1_2 C 0.81964(10) 0.6393(2) 0.38483(16) 0.075(2) Uani 1 2 d DS TU P . .
C2_2 C 0.80785(5) 0.61569(10) 0.40545(4) 0.083(2) Uani 1 2 d DS TU P . .
C3_2 C 0.81562(3) 0.63124(7) 0.42974(6) 0.093(3) Uani 1 2 d DS TU P . .
H3A_2 H 0.80748(11) 0.61553(9) 0.44257(4) 0.140 Uiso 0.5 1 d D U P C -1
H3B_2 H 0.83819(5) 0.64409(11) 0.43144(6) 0.140 Uiso 1 1 d D U . D -1
C4_2 C 0.8221(2) 0.5950(2) 0.40422(17) 0.100(3) Uani 1 1 d D U . . .
H4A_2 H 0.817412 0.584469 0.388489 0.149 Uiso 1 1 calc R U . . .
H4B_2 H 0.844677 0.607623 0.406204 0.149 Uiso 1 1 calc R U . . .
H4C_2 H 0.813513 0.579462 0.417176 0.149 Uiso 1 1 calc R U . . .
C1_3 C 0.84597(9) 0.69194(19) 0.36950(18) 0.078(2) Uani 1 2 d DS TU P . .
C2_3 C 0.86389(5) 0.72778(9) 0.37247(4) 0.091(3) Uani 1 2 d DS TU P . .
C3_3 C 0.86798(2) 0.73596(5) 0.39880(8) 0.115(4) Uani 1 2 d DS TU P . .
H3A_3 H 0.84769(6) 0.72679(11) 0.40679(5) 0.172 Uiso 1 1 d D U . E -1
H3B_3 H 0.87884(12) 0.75856(5) 0.40078(6) 0.172 Uiso 0.5 1 d D U P F -1
C4_3 C 0.8450(2) 0.7410(2) 0.36079(19) 0.108(3) Uani 1 1 d D U . . .
H4A_3 H 0.842217 0.735811 0.343515 0.161 Uiso 1 1 calc R U . . .
H4B_3 H 0.824708 0.732114 0.368663 0.161 Uiso 1 1 calc R U . . .
H4C_3 H 0.856142 0.763646 0.362705 0.161 Uiso 1 1 calc R U . . .
C1_4 C 0.7838(2) 0.7655(2) 0.37876(19) 0.121(3) Uani 1 1 d D U . . .
C2_4 C 0.8017(3) 0.7938(3) 0.3948(2) 0.161(4) Uani 1 1 d D U . . .
C3_4 C 0.8130(5) 0.7868(4) 0.4179(3) 0.240(7) Uani 1 1 d D U . . .
H3A_4 H 0.795375 0.770010 0.426512 0.360 Uiso 1 1 calc R U . . .
H3B_4 H 0.828207 0.780377 0.414097 0.360 Uiso 1 1 calc R U . . .
H3C_4 H 0.822688 0.805404 0.428053 0.360 Uiso 1 1 calc R U . . .
C4_4 C 0.7811(4) 0.8067(4) 0.4014(3) 0.216(6) Uani 1 1 d D U . . .
H4A_4 H 0.762423 0.790633 0.409513 0.323 Uiso 1 1 calc R U . . .
H4B_4 H 0.792289 0.824437 0.412342 0.323 Uiso 1 1 calc R U . . .
H4C_4 H 0.775167 0.813512 0.386713 0.323 Uiso 1 1 calc R U . . .
C5_4 C 0.8295(4) 0.8193(4) 0.3826(3) 0.245(8) Uani 1 1 d D U . . .
H5A_4 H 0.823224 0.824696 0.367360 0.368 Uiso 1 1 calc R U . . .
H5B_4 H 0.839028 0.837583 0.393198 0.368 Uiso 1 1 calc R U . . .
H5C_4 H 0.844547 0.812555 0.379243 0.368 Uiso 1 1 calc R U . . .
C1_5 C 0.51454(11) 0.48546(11) 0.37897(17) 0.087(2) Uani 1 2 d DS TU P . .
C2_5 C 0.52654(6) 0.47346(6) 0.39917(4) 0.094(3) Uani 1 2 d DS TU P . .
C3_5 C 0.51945(4) 0.48055(4) 0.42413(7) 0.108(4) Uani 1 2 d DS TU P . .
H3A_5 H 0.52244(12) 0.46764(5) 0.43600(4) 0.162 Uiso 0.5 1 d D U P G -1
H3B_5 H 0.53359(13) 0.50251(3) 0.42779(6) 0.162 Uiso 1 1 d D U . H -1
C4_5 C 0.56233(18) 0.4884(2) 0.39668(19) 0.111(3) Uani 1 1 d D U . . .
H4A_5 H 0.567366 0.483991 0.380534 0.166 Uiso 1 1 calc R U . . .
H4B_5 H 0.572181 0.510886 0.398949 0.166 Uiso 1 1 calc R U . . .
H4C_5 H 0.569996 0.479676 0.408992 0.166 Uiso 1 1 calc R U . . .
C1_6 C 0.48783(10) 0.51217(10) 0.36481(19) 0.086(2) Uani 1 2 d DS TU P . .
C2_6 C 0.47048(4) 0.52952(4) 0.37073(6) 0.101(3) Uani 1 2 d DS TU P . .
C3_6 C 0.4407(2) 0.5076(2) 0.3850(2) 0.137(4) Uani 1 1 d D U . . .
H3A_6 H 0.446239 0.500217 0.399555 0.206 Uiso 1 1 calc R U . . .
H3B_6 H 0.429978 0.518809 0.389586 0.206 Uiso 1 1 calc R U . . .
H3C_6 H 0.427026 0.489807 0.374764 0.206 Uiso 1 1 calc R U . . .
C4_6 C 0.46022(3) 0.53978(3) 0.34877(8) 0.127(4) Uani 1 2 d DS TU P . .
H4A_6 H 0.44143(7) 0.52312(5) 0.34121(6) 0.190 Uiso 1 1 d D U . I -1
H4B_6 H 0.45746(7) 0.55768(4) 0.35175(7) 0.190 Uiso 0.5 1 d D U P J -1
C1_7 C 0.58529(19) 0.63217(19) 0.61600(17) 0.091(2) Uani 1 1 d D U . . .
C2_7 C 0.59956(19) 0.61484(19) 0.62847(16) 0.102(2) Uani 1 1 d D U . . .
C3_7 C 0.6057(3) 0.6222(3) 0.65485(17) 0.135(4) Uani 1 1 d D U . . .
H3A_7 H 0.614767 0.610472 0.661824 0.202 Uiso 1 1 calc R U . . .
H3B_7 H 0.620101 0.644500 0.656884 0.202 Uiso 1 1 calc R U . . .
H3C_7 H 0.586101 0.616549 0.663127 0.202 Uiso 1 1 calc R U . . .
C4_7 C 0.63042(18) 0.6231(2) 0.61630(18) 0.105(3) Uani 1 1 d D U . . .
H4A_7 H 0.626997 0.618398 0.598953 0.157 Uiso 1 1 calc R U . . .
H4B_7 H 0.645213 0.645210 0.618537 0.157 Uiso 1 1 calc R U . . .
H4C_7 H 0.638788 0.610816 0.623606 0.157 Uiso 1 1 calc R U . . .
C5_7 C 0.5773(2) 0.58004(18) 0.62491(18) 0.110(3) Uani 1 1 d D U . . .
H5A_7 H 0.573484 0.575505 0.607572 0.165 Uiso 1 1 calc R U . . .
H5B_7 H 0.586508 0.568323 0.631746 0.165 Uiso 1 1 calc R U . . .
H5C_7 H 0.557610 0.574032 0.633116 0.165 Uiso 1 1 calc R U . . .
C1_8 C 0.75069(18) 0.70953(18) 0.37581(18) 0.107(2) Uani 1 1 d D U . . .
C2_8 C 0.7363(2) 0.6779(2) 0.38784(18) 0.113(2) Uani 1 1 d D U . . .
C3_8 C 0.7160(2) 0.6512(2) 0.3713(2) 0.130(3) Uani 1 1 d D U . . .
H3A_8 H 0.728172 0.651301 0.357309 0.194 Uiso 1 1 calc R U . . .
H3B_8 H 0.708360 0.631562 0.380166 0.194 Uiso 1 1 calc R U . . .
H3C_8 H 0.698436 0.653219 0.365853 0.194 Uiso 1 1 calc R U . . .
C4_8 C 0.7158(2) 0.6756(3) 0.40855(19) 0.121(3) Uani 1 1 d D U . . .
H4A_8 H 0.699191 0.679037 0.402608 0.182 Uiso 1 1 calc R U . . .
H4B_8 H 0.706707 0.654934 0.415856 0.182 Uiso 1 1 calc R U . . .
H4C_8 H 0.728095 0.691373 0.420710 0.182 Uiso 1 1 calc R U . . .
C5_8 C 0.7618(2) 0.6726(3) 0.3971(2) 0.141(4) Uani 1 1 d D U . . .
H5A_8 H 0.775303 0.674077 0.383647 0.211 Uiso 1 1 calc R U . . .
H5B_8 H 0.774039 0.688371 0.409299 0.211 Uiso 1 1 calc R U . . .
H5C_8 H 0.752651 0.651932 0.404444 0.211 Uiso 1 1 calc R U . . .
C1_9 C 0.7078(2) 0.7480(2) 0.1292(2) 0.138(3) Uani 1 1 d D U . . .
C2_9 C 0.6764(3) 0.7346(3) 0.1178(2) 0.153(3) Uani 1 1 d D U . . .
C3_9 C 0.6687(3) 0.7600(3) 0.1128(3) 0.182(5) Uani 1 1 d D U . . .
H3A_9 H 0.648098 0.750954 0.105300 0.273 Uiso 1 1 calc R U . . .
H3B_9 H 0.668708 0.770099 0.128057 0.273 Uiso 1 1 calc R U . . .
H3C_9 H 0.684225 0.775433 0.101818 0.273 Uiso 1 1 calc R U . . .
C4_9 C 0.6507(3) 0.7113(3) 0.1343(3) 0.195(6) Uani 1 1 d D U . . .
H4A_9 H 0.630625 0.703157 0.126085 0.293 Uiso 1 1 calc R U . . .
H4B_9 H 0.654466 0.694251 0.137998 0.293 Uiso 1 1 calc R U . . .
H4C_9 H 0.650493 0.721680 0.149316 0.293 Uiso 1 1 calc R U . . .
C5_9 C 0.6722(3) 0.7168(4) 0.0947(3) 0.191(5) Uani 1 1 d D U . . .
H5A_9 H 0.651062 0.708919 0.088522 0.287 Uiso 1 1 calc R U . . .
H5B_9 H 0.687183 0.730527 0.082560 0.287 Uiso 1 1 calc R U . . .
H5C_9 H 0.675559 0.699323 0.097870 0.287 Uiso 1 1 calc R U . . .
C1_10 C 0.5779(2) 0.6870(2) -0.12469(18) 0.125(3) Uani 1 1 d D U . . .
C2_10 C 0.5526(3) 0.6771(3) -0.1434(2) 0.169(4) Uani 1 1 d D U . . .
C3_10 C 0.5231(3) 0.6507(4) -0.1348(3) 0.233(7) Uani 1 1 d D U . . .
H3A_10 H 0.526532 0.633730 -0.129831 0.350 Uiso 1 1 calc R U . . .
H3B_10 H 0.515311 0.657192 -0.121038 0.350 Uiso 1 1 calc R U . . .
H3C_10 H 0.507748 0.643456 -0.147955 0.350 Uiso 1 1 calc R U . . .
C4_10 C 0.5613(4) 0.6682(5) -0.1670(3) 0.246(7) Uani 1 1 d D U . . .
H4A_10 H 0.580918 0.685630 -0.172914 0.369 Uiso 1 1 calc R U . . .
H4B_10 H 0.563849 0.650112 -0.164447 0.369 Uiso 1 1 calc R U . . .
H4C_10 H 0.544970 0.663178 -0.179004 0.369 Uiso 1 1 calc R U . . .
C5_10 C 0.5482(4) 0.7037(3) -0.1513(3) 0.230(6) Uani 1 1 d D U . . .
H5A_10 H 0.568145 0.720949 -0.156876 0.345 Uiso 1 1 calc R U . . .
H5B_10 H 0.533117 0.696904 -0.164526 0.345 Uiso 1 1 calc R U . . .
H5C_10 H 0.540681 0.710641 -0.137609 0.345 Uiso 1 1 calc R U . . .
C1_11 C 0.58712(17) 0.62262(15) 0.12463(16) 0.095(2) Uani 1 1 d D U . . .
C2_11 C 0.6044(2) 0.60579(19) 0.13364(17) 0.102(2) Uani 1 1 d D U . . .
C3_11 C 0.5857(2) 0.57187(19) 0.12704(19) 0.114(3) Uani 1 1 d D U . . .
H3A_11 H 0.582718 0.569799 0.109455 0.171 Uiso 1 1 calc R U . . .
H3B_11 H 0.596783 0.561252 0.132311 0.171 Uiso 1 1 calc R U . . .
H3C_11 H 0.565414 0.562526 0.135068 0.171 Uiso 1 1 calc R U . . .
C4_11 C 0.6082(3) 0.6077(2) 0.16019(17) 0.126(3) Uani 1 1 d D U . . .
H4A_11 H 0.620271 0.629531 0.165076 0.190 Uiso 1 1 calc R U . . .
H4B_11 H 0.587735 0.598067 0.167937 0.190 Uiso 1 1 calc R U . . .
H4C_11 H 0.619104 0.596793 0.165180 0.190 Uiso 1 1 calc R U . . .
C5_11 C 0.6365(2) 0.6202(2) 0.1228(2) 0.123(3) Uani 1 1 d D U . . .
H5A_11 H 0.634993 0.619434 0.105125 0.184 Uiso 1 1 calc R U . . .
H5B_11 H 0.648729 0.641913 0.128086 0.184 Uiso 1 1 calc R U . . .
H5C_11 H 0.646670 0.608762 0.128269 0.184 Uiso 1 1 calc R U . . .
C1_12 C 0.49731(19) 0.50269(19) 0.1291(3) 0.175(4) Uani 1 2 d DS TU P . .
C2_12 C 0.4815(5) 0.5172(5) 0.1160(3) 0.191(5) Uani 0.5 1 d D U P K -1
C3_12 C 0.4993(8) 0.5520(5) 0.1158(5) 0.164(9) Uani 0.5 1 d D U P K -1
H3A_12 H 0.519871 0.559193 0.108722 0.246 Uiso 0.5 1 calc R U P K -1
H3B_12 H 0.488081 0.559681 0.106075 0.246 Uiso 0.5 1 calc R U P K -1
H3C_12 H 0.501585 0.559739 0.132389 0.246 Uiso 0.5 1 calc R U P K -1
C4_12 C 0.4500(5) 0.5051(9) 0.1266(5) 0.202(9) Uani 0.5 1 d D U P K -1
H4A_12 H 0.439300 0.514381 0.118166 0.304 Uiso 0.5 1 calc R U P K -1
H4B_12 H 0.438099 0.482462 0.124726 0.304 Uiso 0.5 1 calc R U P K -1
H4C_12 H 0.451886 0.510410 0.143815 0.304 Uiso 0.5 1 calc R U P K -1
C5_12 C 0.4768(6) 0.5095(5) 0.0891(3) 0.216(10) Uani 0.5 1 d D U P K -1
H5A_12 H 0.496979 0.517082 0.081260 0.323 Uiso 0.5 1 calc R U P K -1
H5B_12 H 0.464159 0.486988 0.086947 0.323 Uiso 0.5 1 calc R U P K -1
H5C_12 H 0.466124 0.519563 0.081694 0.323 Uiso 0.5 1 calc R U P K -1
C1_13 C 0.5240(2) 0.4760(2) 0.1202(3) 0.178(5) Uani 1 2 d DS TU P . .
C2_13 C 0.5407(4) 0.4673(4) 0.1020(3) 0.202(6) Uani 0.5 1 d D U P K -1
C3_13 C 0.5755(4) 0.4844(5) 0.1061(5) 0.184(9) Uani 0.5 1 d D U P K -1
H3A_13 H 0.585466 0.478040 0.093886 0.276 Uiso 0.5 1 calc R U P K -1
H3B_13 H 0.583619 0.506834 0.104893 0.276 Uiso 0.5 1 calc R U P K -1
H3C_13 H 0.579951 0.479472 0.122294 0.276 Uiso 0.5 1 calc R U P K -1
C4_13 C 0.5362(6) 0.4744(6) 0.0761(3) 0.261(12) Uani 0.5 1 d D U P K -1
H4A_13 H 0.547603 0.468242 0.065109 0.391 Uiso 0.5 1 calc R U P K -1
H4B_13 H 0.514023 0.462833 0.072067 0.391 Uiso 0.5 1 calc R U P K -1
H4C_13 H 0.543917 0.496699 0.074412 0.391 Uiso 0.5 1 calc R U P K -1
C5_13 C 0.5292(6) 0.4330(4) 0.1027(5) 0.220(10) Uani 0.5 1 d D U P K -1
H5A_13 H 0.540498 0.427935 0.090640 0.330 Uiso 0.5 1 calc R U P K -1
H5B_13 H 0.532665 0.427193 0.118822 0.330 Uiso 0.5 1 calc R U P K -1
H5C_13 H 0.506981 0.421566 0.098919 0.330 Uiso 0.5 1 calc R U P K -1
C1_14 C 0.5543(2) 0.6577(2) 0.6177(2) 0.120(3) Uani 1 1 d D U . . .
C2_14 C 0.5372(3) 0.6709(3) 0.6320(2) 0.161(4) Uani 1 1 d D U . . .
C3_14 C 0.5255(4) 0.6888(3) 0.6169(3) 0.198(5) Uani 1 1 d D U . . .
H3A_14 H 0.543186 0.706593 0.609149 0.297 Uiso 1 1 calc R U . . .
H3B_14 H 0.511196 0.675110 0.604422 0.297 Uiso 1 1 calc R U . . .
H3C_14 H 0.514709 0.696177 0.627437 0.297 Uiso 1 1 calc R U . . .
C4_14 C 0.5586(3) 0.6965(4) 0.6485(3) 0.227(7) Uani 1 1 d D U . . .
H4A_14 H 0.575940 0.712602 0.639116 0.341 Uiso 1 1 calc R U . . .
H4B_14 H 0.547313 0.705561 0.656384 0.341 Uiso 1 1 calc R U . . .
H4C_14 H 0.566707 0.688272 0.660854 0.341 Uiso 1 1 calc R U . . .
C5_14 C 0.5099(3) 0.6448(3) 0.6430(3) 0.219(6) Uani 1 1 d D U . . .
H5A_14 H 0.497728 0.629573 0.630459 0.329 Uiso 1 1 calc R U . . .
H5B_14 H 0.516554 0.635005 0.655182 0.329 Uiso 1 1 calc R U . . .
H5C_14 H 0.497160 0.652294 0.650711 0.329 Uiso 1 1 calc R U . . .
C1_15 C 0.5665(2) 0.67271(17) 0.36190(16) 0.165(4) Uani 1 1 d D U . . .
C2_15 C 0.5379(3) 0.6577(3) 0.3462(3) 0.218(5) Uani 1 1 d D U . . .
C3_15 C 0.5072(3) 0.6413(4) 0.3592(3) 0.239(7) Uani 1 1 d D U . . .
H3A_15 H 0.506897 0.625683 0.370185 0.359 Uiso 1 1 calc R U . . .
H3B_15 H 0.504371 0.656466 0.368557 0.359 Uiso 1 1 calc R U . . .
H3C_15 H 0.490425 0.631193 0.347352 0.359 Uiso 1 1 calc R U . . .
C4_15 C 0.5382(5) 0.6331(4) 0.3302(3) 0.285(8) Uani 1 1 d D U . . .
H4A_15 H 0.540092 0.617912 0.340352 0.428 Uiso 1 1 calc R U . . .
H4B_15 H 0.518890 0.622576 0.320932 0.428 Uiso 1 1 calc R U . . .
H4C_15 H 0.555906 0.642880 0.319106 0.428 Uiso 1 1 calc R U . . .
C5_15 C 0.5351(5) 0.6806(4) 0.3303(4) 0.292(9) Uani 1 1 d D U . . .
H5A_15 H 0.554240 0.692508 0.321021 0.438 Uiso 1 1 calc R U . . .
H5B_15 H 0.517567 0.669464 0.319193 0.438 Uiso 1 1 calc R U . . .
H5C_15 H 0.531512 0.694737 0.340399 0.438 Uiso 1 1 calc R U . . .
C1_16 C 0.84667(11) 0.6933(2) 0.1415(2) 0.088(2) Uani 1 2 d DS TU P . .
C2_16 C 0.8656(4) 0.7285(2) 0.1377(2) 0.106(3) Uani 0.5 1 d D U P L -1
C3_16 C 0.8450(5) 0.7426(4) 0.1382(5) 0.134(6) Uani 0.5 1 d D U P L -1
H3A_16 H 0.834861 0.738790 0.154042 0.201 Uiso 0.5 1 calc R U P L -1
H3B_16 H 0.857603 0.765033 0.135454 0.201 Uiso 0.5 1 calc R U P L -1
H3C_16 H 0.829269 0.733237 0.125502 0.201 Uiso 0.5 1 calc R U P L -1
C4_16 C 0.8812(5) 0.7343(5) 0.1135(3) 0.155(8) Uani 0.5 1 d D U P L -1
H4A_16 H 0.894615 0.725021 0.113250 0.232 Uiso 0.5 1 calc R U P L -1
H4B_16 H 0.865521 0.724884 0.100753 0.232 Uiso 0.5 1 calc R U P L -1
H4C_16 H 0.893854 0.756681 0.110705 0.232 Uiso 0.5 1 calc R U P L -1
C5_16 C 0.8882(4) 0.7450(5) 0.1579(4) 0.156(9) Uani 0.5 1 d D U P L -1
H5A_16 H 0.902814 0.737264 0.159049 0.234 Uiso 0.5 1 calc R U P L -1
H5B_16 H 0.899629 0.767353 0.154667 0.234 Uiso 0.5 1 calc R U P L -1
H5C_16 H 0.876865 0.741085 0.173231 0.234 Uiso 0.5 1 calc R U P L -1
C1_17 C 0.5535(2) 0.6443(2) 0.13076(18) 0.123(2) Uani 1 1 d D U . . .
C2_17 C 0.5347(3) 0.6537(3) 0.1464(2) 0.174(4) Uani 1 1 d D U . . .
C3_17 C 0.5046(3) 0.6482(5) 0.1347(3) 0.236(6) Uani 1 1 d D U . . .
H3A_17 H 0.509248 0.659037 0.119162 0.354 Uiso 1 1 calc R U . . .
H3B_17 H 0.490846 0.625875 0.132118 0.354 Uiso 1 1 calc R U . . .
H3C_17 H 0.494374 0.656062 0.145411 0.354 Uiso 1 1 calc R U . . .
C4_17 C 0.5523(4) 0.6884(3) 0.1507(3) 0.240(7) Uani 1 1 d D U . . .
H4A_17 H 0.558524 0.699225 0.135088 0.359 Uiso 1 1 calc R U . . .
H4B_17 H 0.538910 0.694496 0.159269 0.359 Uiso 1 1 calc R U . . .
H4C_17 H 0.570817 0.694027 0.160453 0.359 Uiso 1 1 calc R U . . .
C5_17 C 0.5248(5) 0.6362(4) 0.1697(3) 0.235(6) Uani 1 1 d D U . . .
H5A_17 H 0.512718 0.643269 0.179056 0.352 Uiso 1 1 calc R U . . .
H5B_17 H 0.511929 0.614005 0.166284 0.352 Uiso 1 1 calc R U . . .
H5C_17 H 0.543118 0.639980 0.178947 0.352 Uiso 1 1 calc R U . . .
C1_18 C 0.82013(11) 0.6403(2) 0.12565(17) 0.085(2) Uani 1 2 d DS TU P . .
C2_18 C 0.80866(5) 0.61732(9) 0.10501(4) 0.095(3) Uani 1 2 d DS TU P L .
C3_18 C 0.81654(3) 0.63308(6) 0.08072(6) 0.112(4) Uani 1 2 d DS TU P . .
H3A_18 H 0.80656(12) 0.61750(6) 0.06795(4) 0.169 Uiso 0.5 1 d D U P M -1
H3B_18 H 0.80908(6) 0.64794(4) 0.07996(6) 0.169 Uiso 1 1 d D U . N -1
C4_18 C 0.77331(18) 0.5974(2) 0.10577(19) 0.114(3) Uani 1 1 d D U . . .
H4A_18 H 0.766892 0.586560 0.121340 0.172 Uiso 1 1 calc R U . L .
H4B_18 H 0.764129 0.610728 0.103863 0.172 Uiso 1 1 calc R U . . .
H4C_18 H 0.766219 0.582188 0.092595 0.172 Uiso 1 1 calc R U . . .
C1_19 C 0.7634(3) 0.7788(2) 0.1239(2) 0.156(3) Uani 1 1 d D U . . .
C2_19 C 0.7920(3) 0.7980(4) 0.1085(3) 0.201(5) Uani 1 1 d D U . . .
C3_19 C 0.7844(4) 0.8076(5) 0.0848(3) 0.245(7) Uani 1 1 d D U . . .
H3A_19 H 0.773597 0.819132 0.087891 0.367 Uiso 1 1 calc R U . . .
H3B_19 H 0.803681 0.820782 0.075914 0.367 Uiso 1 1 calc R U . . .
H3C_19 H 0.771096 0.789065 0.075157 0.367 Uiso 1 1 calc R U . . .
C4_19 C 0.8084(4) 0.7803(4) 0.1052(4) 0.238(7) Uani 1 1 d D U . . .
H4A_19 H 0.812812 0.774599 0.121032 0.357 Uiso 1 1 calc R U . . .
H4B_19 H 0.795339 0.761528 0.095760 0.357 Uiso 1 1 calc R U . . .
H4C_19 H 0.827924 0.793245 0.096517 0.357 Uiso 1 1 calc R U . . .
C5_19 C 0.8135(5) 0.8294(4) 0.1198(4) 0.283(9) Uani 1 1 d D U . . .
H5A_19 H 0.802330 0.840847 0.121845 0.425 Uiso 1 1 calc R U . . .
H5B_19 H 0.820660 0.826533 0.135557 0.425 Uiso 1 1 calc R U . . .
H5C_19 H 0.831430 0.841240 0.109124 0.425 Uiso 1 1 calc R U . . .
C1_20 C 0.6323(2) 0.71391(18) -0.11671(17) 0.109(2) Uani 1 1 d D U . . .
C2_20 C 0.6639(2) 0.7312(2) -0.1275(2) 0.133(3) Uani 1 1 d D U . . .
C3_20 C 0.6872(2) 0.7292(3) -0.1126(2) 0.159(4) Uani 1 1 d D U . . .
H3A_20 H 0.707607 0.740909 -0.120381 0.239 Uiso 1 1 calc R U . . .
H3B_20 H 0.688009 0.738042 -0.096569 0.239 Uiso 1 1 calc R U . . .
H3C_20 H 0.681684 0.707454 -0.110891 0.239 Uiso 1 1 calc R U . . .
C4_20 C 0.6734(3) 0.7643(2) -0.1326(2) 0.145(4) Uani 1 1 d D U . . .
H4A_20 H 0.657445 0.765059 -0.142611 0.217 Uiso 1 1 calc R U . . .
H4B_20 H 0.675614 0.775255 -0.117355 0.217 Uiso 1 1 calc R U . . .
H4C_20 H 0.693194 0.774307 -0.141328 0.217 Uiso 1 1 calc R U . . .
C5_20 C 0.6654(3) 0.7168(3) -0.1525(2) 0.177(5) Uani 1 1 d D U . . .
H5A_20 H 0.650292 0.717188 -0.163672 0.266 Uiso 1 1 calc R U . . .
H5B_20 H 0.686288 0.728889 -0.159299 0.266 Uiso 1 1 calc R U . . .
H5C_20 H 0.660444 0.695274 -0.150033 0.266 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N300 2.111(5) . ?
Zn1 N3 2.046(7) . ?
Zn1 N2 2.047(7) . ?
Zn1 N1 2.058(6) . ?
Zn1 N4 2.076(7) . ?
Zn4 N330 2.120(6) . ?
Zn4 N11 2.041(6) . ?
Zn4 N11 2.041(6) 12_665 ?
Zn4 N12 2.040(7) . ?
Zn4 N12 2.040(6) 12_665 ?
Zn5 N340 2.116(5) . ?
Zn5 N16 2.083(6) . ?
Zn5 N14 2.051(6) . ?
Zn5 N15 2.061(7) . ?
Zn5 N13 2.049(7) . ?
Zn3 N320 2.126(7) . ?
Zn3 N9 2.065(6) 10_655 ?
Zn3 N9 2.065(6) . ?
Zn3 N10 2.073(6) 10_655 ?
Zn3 N10 2.073(6) . ?
Zn2 N310 2.102(6) . ?
Zn2 N8 2.077(7) . ?
Zn2 N5 2.031(9) . ?
Zn2 N6 2.069(8) . ?
Zn2 N7 2.047(8) . ?
N330 C390 1.355(3) . ?
N330 C390 1.355(3) 12_665 ?
N320 C360 1.3982(10) . ?
N320 C360 1.3982(10) 10_655 ?
N340 C414 1.358(8) . ?
N340 C410 1.346(8) . ?
N300 C300 1.356(8) . ?
N300 C304 1.368(8) . ?
N16 C88 1.386(10) . ?
N16 C91 1.334(10) . ?
N310 C330 1.354(8) . ?
N310 C334 1.353(8) . ?
N3 C16 1.393(10) . ?
N3 C19 1.384(11) . ?
N2 C24 1.381(9) . ?
N2 C21 1.373(10) . ?
N1 C26 1.383(9) . ?
N1 C29 1.344(10) . ?
N9 C51 1.367(9) . ?
N9 C54 1.334(9) . ?
N14 C81 1.373(10) . ?
N14 C78 1.383(10) . ?
N4 C11 1.352(10) . ?
N4 C14 1.377(10) . ?
N8 C46 1.376(10) . ?
N8 C49 1.339(11) . ?
N15 C83 1.376(10) . ?
N15 C86 1.371(9) . ?
N10 C56 1.342(9) . ?
N10 C59 1.348(9) . ?
N13 C73 1.353(10) . ?
N13 C76 1.383(10) . ?
N11 C65 1.369(10) . ?
N11 C62 1.392(10) . ?
N5 C31 1.348(12) . ?
N5 C34 1.391(11) . ?
N6 C36 1.348(12) . ?
N6 C39 1.352(13) . ?
N12 C67 1.359(10) . ?
N12 C70 1.377(11) . ?
C88 C87 1.372(11) . ?
C88 C89 1.417(11) . ?
C80 C373 1.544(10) . ?
C80 C381 1.393(7) 3_665 ?
C80 C381 1.393(7) . ?
C403 C404 1.3900 . ?
C403 C402 1.3900 . ?
C403 C381 1.539(10) . ?
C404 H404 0.9500 . ?
C404 C405 1.3900 . ?
C405 H405 0.9500 . ?
C405 C400 1.3900 . ?
C400 C401 1.3900 . ?
C400 C392 1.383(8) . ?
C401 H401 0.9500 . ?
C401 C402 1.3900 . ?
C402 H402 0.9500 . ?
C25 C26 1.431(11) . ?
C25 C24 1.360(11) . ?
C25 C602 1.447(11) . ?
C46 C45 1.448(12) . ?
C46 C47 1.400(12) . ?
C320 C320 1.368(15) 11_565 ?
C320 C320 1.412(16) 12_665 ?
C320 C313 1.512(9) . ?
N7 C44 1.374(10) . ?
N7 C41 1.382(12) . ?
C350 C350 1.433(14) 10_655 ?
C350 C350 1.360(14) 11_565 ?
C350 C343 1.498(9) . ?
C430 C430 1.413(16) 12_665 ?
C430 C430 1.349(15) 11_565 ?
C430 C423 1.492(11) . ?
C370 C375 1.3900 . ?
C370 C371 1.3900 . ?
C370 C362 1.434(9) . ?
C375 H375 0.9500 . ?
C375 C374 1.3900 . ?
C374 H374 0.9500 . ?
C374 C373 1.3900 . ?
C373 C372 1.3900 . ?
C372 H372 0.9500 . ?
C372 C371 1.3900 . ?
C371 H371 0.9500 . ?
C45 C44 1.388(12) . ?
C45 C606 1.421(11) . ?
C26 C102 1.428(11) . ?
C51 C52 1.434(11) . ?
C51 C50 1.409(9) . ?
C87 C86 1.432(11) . ?
C87 C614 1.423(11) . ?
C24 C23 1.471(11) . ?
C310 C311 1.3900 . ?
C310 C315 1.3900 . ?
C310 C302 1.418(8) . ?
C311 H311 0.9500 . ?
C311 C312 1.3900 . ?
C312 H312 0.9500 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 H314 0.9500 . ?
C314 C315 1.3900 . ?
C315 H315 0.9500 . ?
C82 C83 1.408(11) . ?
C82 C81 1.393(11) . ?
C82 C270 1.488(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.445(12) . ?
C48 C47 1.363(12) . ?
C392 C391 1.400(3) 12_665 ?
C392 C391 1.400(3) . ?
C390 H390 0.9500 . ?
C390 C391 1.415(3) . ?
C391 H391 0.9500 . ?
C15 C16 1.376(12) . ?
C15 C14 1.387(12) . ?
C15 C600 1.413(12) . ?
C55 C56 1.407(11) . ?
C55 C54 1.440(11) . ?
C55 C611 1.443(11) . ?
C60 C59 1.422(10) 10_655 ?
C60 C59 1.422(10) . ?
C60 C230 1.490(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.446(11) . ?
C12 C13 1.341(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.330(11) . ?
C602 C603 1.196(9) . ?
C11 C10 1.393(12) . ?
C16 C17 1.402(12) . ?
C83 C84 1.445(11) . ?
C423 C424 1.416(5) . ?
C423 C422 1.414(5) . ?
C56 C57 1.439(11) . ?
C223 H223 0.9500 . ?
C223 C220 1.371(10) . ?
C223 C1_2 1.393(10) . ?
C77 C76 1.397(11) . ?
C77 C78 1.424(12) . ?
C77 C612 1.410(12) . ?
C72 C73 1.430(11) . ?
C72 C91 1.399(11) . ?
C72 C260 1.479(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.419(11) . ?
C50 C220 1.474(15) . ?
C86 C85 1.418(11) . ?
C81 C1 1.463(11) . ?
C362 C361 1.361(6) . ?
C362 C361 1.361(6) 10_655 ?
C361 H361 0.9500 . ?
C361 C360 1.397(6) . ?
C360 H360 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.325(11) . ?
C1 H1 0.9500 . ?
C1 C79 1.328(12) . ?
C10 C29 1.445(11) . ?
C10 C200 1.483(12) . ?
C66 C67 1.392(11) . ?
C66 C65 1.394(11) . ?
C66 C608 1.451(12) . ?
C49 C30 1.407(12) . ?
C73 C74 1.462(12) . ?
C59 C58 1.405(11) . ?
C47 H47 0.9500 . ?
C302 C303 1.384(8) . ?
C302 C301 1.378(8) . ?
C67 C68 1.429(12) . ?
C91 C90 1.457(11) . ?
C29 C28 1.424(11) . ?
C412 C420 1.380(11) . ?
C412 C413 1.398(8) . ?
C412 C411 1.380(8) . ?
C76 C75 1.406(11) . ?
C607 C607 1.267(15) 10_655 ?
C607 C606 1.241(10) . ?
C78 C79 1.410(11) . ?
C65 C64 1.441(12) . ?
C44 C43 1.415(13) . ?
C220 C221 1.378(10) . ?
C261 H261 0.9500 . ?
C261 C260 1.385(9) . ?
C261 C1_11 1.372(9) . ?
C102 H102 0.9500 . ?
C102 C28 1.338(11) . ?
C420 C421 1.415(5) . ?
C420 C425 1.418(5) . ?
C603 C603 1.326(15) 12_665 ?
C260 C263 1.395(9) . ?
C283 H283 0.9500 . ?
C283 C280 1.379(9) . ?
C283 C1_8 1.383(10) . ?
C30 C280 1.488(13) . ?
C30 C31 1.439(13) . ?
C280 C281 1.366(10) . ?
C615 C615 1.339(15) 12_665 ?
C615 C614 1.199(10) . ?
C222 H222 0.9500 . ?
C222 C1_2 1.390(10) . ?
C222 C1_3 1.378(10) . ?
C21 C20 1.417(12) . ?
C21 C22 1.423(12) . ?
C332 C331 1.396(8) . ?
C332 C340 1.405(9) . ?
C332 C333 1.391(8) . ?
C36 C35 1.340(15) . ?
C36 C37 1.443(15) . ?
C75 H75 0.9500 . ?
C75 C74 1.351(11) . ?
C19 C18 1.420(11) . ?
C19 C20 1.434(12) . ?
C61 C62 1.406(10) 12_665 ?
C61 C62 1.406(10) . ?
C61 C240 1.483(16) . ?
C200 C203 1.367(12) . ?
C200 C201 1.407(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.449(12) . ?
C230 C231 1.405(11) . ?
C230 C233 1.400(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.360(12) . ?
C221 H221 0.9500 . ?
C221 C1_3 1.396(10) . ?
C62 C63 1.400(12) . ?
C242 H242 0.9500 . ?
C242 C1_5 1.404(11) . ?
C242 C1_6 1.389(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.286(11) . ?
C90 H90 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.352(12) . ?
C35 C34 1.403(15) . ?
C35 C604 1.445(13) . ?
C20 C210 1.448(13) . ?
C293 H293 0.9500 . ?
C293 C290 1.389(11) . ?
C293 C1_19 1.388(11) . ?
C240 C241 1.376(11) . ?
C240 C243 1.398(11) . ?
C241 H241 0.9500 . ?
C241 C1_5 1.407(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.319(11) . ?
C270 C273 1.363(9) . ?
C270 C271 1.381(9) . ?
C231 H231 0.9500 . ?
C231 C1_18 1.396(11) . ?
C203 H203 0.9500 . ?
C203 C1_7 1.391(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.287(12) . ?
C85 H85 0.9500 . ?
C31 C32 1.416(13) . ?
C611 C610 1.173(10) . ?
C601 C601 1.389(17) 11_565 ?
C601 C600 1.186(11) . ?
C17 H17 0.9500 . ?
C233 H233 0.9500 . ?
C233 C1_16 1.409(11) . ?
C243 H243 0.9500 . ?
C243 C1_6 1.381(11) . ?
C58 H58 0.9500 . ?
C58 C57 1.361(11) . ?
C71 C250 1.503(19) . ?
C71 C70 1.395(11) . ?
C71 C70 1.395(11) 12_665 ?
C273 H273 0.9500 . ?
C273 C1_20 1.377(9) . ?
C41 C40 1.429(13) . ?
C41 C42 1.422(13) . ?
C250 C251 1.359(13) . ?
C250 C253 1.363(13) . ?
C251 H251 0.9500 . ?
C251 C1_13 1.342(13) . ?
C252 H252 0.9500 . ?
C252 C1_12 1.344(14) . ?
C252 C1_13 1.353(13) . ?
C253 H253 0.9500 . ?
C253 C1_12 1.357(13) . ?
C57 H57 0.9500 . ?
C28 H28 0.9500 . ?
C281 H281 0.9500 . ?
C281 C1_4 1.376(10) . ?
C70 C69 1.451(12) . ?
C232 H232 0.9500 . ?
C232 C1_16 1.392(11) . ?
C232 C1_18 1.396(11) . ?
C210 C213 1.386(4) . ?
C210 C211 1.386(4) . ?
C74 H74 0.9500 . ?
C22 H22 0.9500 . ?
C34 C33 1.395(14) . ?
C201 H201 0.9500 . ?
C201 C1_14 1.379(15) . ?
C79 H79 0.9500 . ?
C613 C613 1.343(16) 11_565 ?
C613 C612 1.197(10) . ?
C263 H263 0.9500 . ?
C263 C1_17 1.373(10) . ?
C39 C40 1.393(15) . ?
C39 C38 1.479(14) . ?
C610 C609 1.350(12) . ?
C64 H64 0.9500 . ?
C64 C63 1.284(12) . ?
C63 H63 0.9500 . ?
C604 C605 1.194(10) . ?
C608 C609 1.177(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.340(14) . ?
C40 C290 1.490(14) . ?
C42 H42 0.9500 . ?
C271 H271 0.9500 . ?
C271 C1_10 1.379(10) . ?
C213 H213 0.9500 . ?
C213 C1_1 1.386(4) . ?
C69 H69 0.9500 . ?
C290 C291 1.370(10) . ?
C211 H211 0.9500 . ?
C211 C1_15 1.386(4) . ?
C291 H291 0.9500 . ?
C291 C1_9 1.395(11) . ?
C202 H202 0.9500 . ?
C202 C1_7 1.385(13) . ?
C202 C1_14 1.354(15) . ?
C300 H300 0.9500 . ?
C300 C301 1.423(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.338(16) . ?
C32 H32 0.9500 . ?
C262 H262 0.9500 . ?
C262 C1_11 1.364(10) . ?
C262 C1_17 1.397(10) . ?
C605 C605 1.373(9) 11_565 ?
C37 H37 0.9500 . ?
C282 H282 0.9500 . ?
C282 C1_4 1.370(10) . ?
C282 C1_8 1.378(10) . ?
C421 H421 0.9500 . ?
C421 C422 1.417(5) . ?
C272 H272 0.9500 . ?
C272 C1_10 1.371(11) . ?
C272 C1_20 1.365(10) . ?
C330 H330 0.9500 . ?
C330 C331 1.411(8) . ?
C304 H304 0.9500 . ?
C304 C303 1.409(8) . ?
C212 H212 0.9500 . ?
C212 C1_1 1.386(4) . ?
C212 C1_15 1.386(4) . ?
C292 H292 0.9500 . ?
C292 C1_9 1.390(11) . ?
C292 C1_19 1.384(11) . ?
C414 H414 0.9500 . ?
C414 C413 1.426(8) . ?
C410 H410 0.9500 . ?
C410 C411 1.397(8) . ?
C424 H424 0.9500 . ?
C424 C425 1.419(5) . ?
C303 H303 0.9500 . ?
C301 H301 0.9500 . ?
C331 H331 0.9500 . ?
C334 H334 0.9500 . ?
C334 C333 1.402(8) . ?
C425 H425 0.9500 . ?
C413 H413 0.9500 . ?
C344 H344 0.9500 . ?
C344 C343 1.3900 . ?
C344 C345 1.3900 . ?
C343 C342 1.3900 . ?
C342 H342 0.9500 . ?
C342 C341 1.3900 . ?
C341 H341 0.9500 . ?
C341 C340 1.3900 . ?
C340 C345 1.3900 . ?
C345 H345 0.9500 . ?
C333 H333 0.9500 . ?
C422 H422 0.9500 . ?
C411 H411 0.9500 . ?
C1_1 C2_1 1.507(10) . ?
C2_1 C3_1 1.541(12) . ?
C2_1 C4_1 1.496(11) . ?
C2_1 C5_1 1.479(11) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C1_2 C2_2 1.526(8) . ?
C2_2 C3_2 1.499(4) . ?
C2_2 C4_2 1.518(7) . ?
C2_2 C4_2 1.518(7) 10_655 ?
C3_2 H3A_2 0.98000(11) . ?
C3_2 H3B_2 0.98000(13) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.553(8) . ?
C2_3 C3_3 1.496(4) . ?
C2_3 C4_3 1.532(8) 10_655 ?
C2_3 C4_3 1.532(8) . ?
C3_3 H3A_3 0.98000(12) . ?
C3_3 H3B_3 0.98000(12) . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.518(11) . ?
C2_4 C3_4 1.502(12) . ?
C2_4 C4_4 1.504(11) . ?
C2_4 C5_4 1.490(11) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C1_5 C2_5 1.521(9) . ?
C2_5 C3_5 1.508(5) . ?
C2_5 C4_5 1.555(8) . ?
C2_5 C4_5 1.555(8) 12_665 ?
C3_5 H3A_5 0.98000(10) . ?
C3_5 H3B_5 0.98000(12) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C2_6 1.530(9) . ?
C2_6 C3_6 1.544(8) . ?
C2_6 C3_6 1.544(8) 12_665 ?
C2_6 C4_6 1.501(3) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.98000(11) . ?
C4_6 H4B_6 0.98000(11) . ?
C1_7 C2_7 1.528(10) . ?
C2_7 C3_7 1.496(10) . ?
C2_7 C4_7 1.532(9) . ?
C2_7 C5_7 1.531(9) . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C1_8 C2_8 1.518(9) . ?
C2_8 C3_8 1.508(10) . ?
C2_8 C4_8 1.499(10) . ?
C2_8 C5_8 1.507(10) . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C1_9 C2_9 1.497(10) . ?
C2_9 C3_9 1.519(11) . ?
C2_9 C4_9 1.524(11) . ?
C2_9 C5_9 1.508(11) . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C1_10 C2_10 1.511(11) . ?
C2_10 C3_10 1.477(12) . ?
C2_10 C4_10 1.510(12) . ?
C2_10 C5_10 1.507(11) . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C1_11 C2_11 1.550(9) . ?
C2_11 C3_11 1.508(10) . ?
C2_11 C4_11 1.475(10) . ?
C2_11 C5_11 1.511(10) . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C1_12 C2_12 1.493(12) . ?
C2_12 C3_12 1.498(13) . ?
C2_12 C4_12 1.488(13) . ?
C2_12 C5_12 1.524(13) . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C1_13 C2_13 1.500(13) . ?
C2_13 C3_13 1.515(13) . ?
C2_13 C4_13 1.517(13) . ?
C2_13 C5_13 1.504(13) . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C1_14 C2_14 1.527(10) . ?
C2_14 C3_14 1.531(12) . ?
C2_14 C4_14 1.496(11) . ?
C2_14 C5_14 1.461(11) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
C1_15 C2_15 1.506(11) . ?
C2_15 C3_15 1.505(12) . ?
C2_15 C4_15 1.515(12) . ?
C2_15 C5_15 1.500(12) . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
C1_16 C2_16 1.532(11) . ?
C2_16 C3_16 1.500(13) . ?
C2_16 C4_16 1.500(12) . ?
C2_16 C5_16 1.505(12) . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
C1_17 C2_17 1.508(10) . ?
C2_17 C3_17 1.526(12) . ?
C2_17 C4_17 1.515(12) . ?
C2_17 C5_17 1.487(12) . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
C1_18 C2_18 1.509(9) . ?
C2_18 C3_18 1.503(3) . ?
C2_18 C4_18 1.528(8) . ?
C2_18 C4_18 1.528(8) 10_655 ?
C3_18 H3A_18 0.98000(11) . ?
C3_18 H3B_18 0.98000(12) . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
C1_19 C2_19 1.516(12) . ?
C2_19 C3_19 1.503(12) . ?
C2_19 C4_19 1.477(12) . ?
C2_19 C5_19 1.520(12) . ?
C3_19 H3A_19 0.9800 . ?
C3_19 H3B_19 0.9800 . ?
C3_19 H3C_19 0.9800 . ?
C4_19 H4A_19 0.9800 . ?
C4_19 H4B_19 0.9800 . ?
C4_19 H4C_19 0.9800 . ?
C5_19 H5A_19 0.9800 . ?
C5_19 H5B_19 0.9800 . ?
C5_19 H5C_19 0.9800 . ?
C1_20 C2_20 1.490(10) . ?
C2_20 C3_20 1.464(10) . ?
C2_20 C4_20 1.497(10) . ?
C2_20 C5_20 1.573(11) . ?
C3_20 H3A_20 0.9800 . ?
C3_20 H3B_20 0.9800 . ?
C3_20 H3C_20 0.9800 . ?
C4_20 H4A_20 0.9800 . ?
C4_20 H4B_20 0.9800 . ?
C4_20 H4C_20 0.9800 . ?
C5_20 H5A_20 0.9800 . ?
C5_20 H5B_20 0.9800 . ?
C5_20 H5C_20 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
N3 Zn1 N300 98.3(2) . . ?
N3 Zn1 N2 88.2(3) . . ?
N3 Zn1 N1 162.1(2) . . ?
N3 Zn1 N4 89.9(3) . . ?
N2 Zn1 N300 98.1(2) . . ?
N2 Zn1 N1 90.1(3) . . ?
N2 Zn1 N4 164.4(2) . . ?
N1 Zn1 N300 99.6(2) . . ?
N1 Zn1 N4 86.9(3) . . ?
N4 Zn1 N300 97.5(2) . . ?
N11 Zn4 N330 100.7(2) . . ?
N11 Zn4 N330 100.7(2) 12_665 . ?
N11 Zn4 N11 88.0(4) 12_665 . ?
N12 Zn4 N330 100.2(2) 12_665 . ?
N12 Zn4 N330 100.2(2) . . ?
N12 Zn4 N11 159.0(3) . 12_665 ?
N12 Zn4 N11 159.0(3) 12_665 . ?
N12 Zn4 N11 88.2(3) . . ?
N12 Zn4 N11 88.2(3) 12_665 12_665 ?
N12 Zn4 N12 88.1(4) . 12_665 ?
N16 Zn5 N340 98.1(2) . . ?
N14 Zn5 N340 98.4(2) . . ?
N14 Zn5 N16 163.5(2) . . ?
N14 Zn5 N15 88.0(3) . . ?
N15 Zn5 N340 99.2(2) . . ?
N15 Zn5 N16 89.9(3) . . ?
N13 Zn5 N340 96.7(2) . . ?
N13 Zn5 N16 88.0(3) . . ?
N13 Zn5 N14 89.6(3) . . ?
N13 Zn5 N15 164.2(2) . . ?
N9 Zn3 N320 100.3(2) 10_655 . ?
N9 Zn3 N320 100.3(2) . . ?
N9 Zn3 N9 88.0(3) . 10_655 ?
N9 Zn3 N10 158.4(2) . 10_655 ?
N9 Zn3 N10 88.5(2) 10_655 10_655 ?
N9 Zn3 N10 88.5(2) . . ?
N9 Zn3 N10 158.4(2) 10_655 . ?
N10 Zn3 N320 101.3(2) . . ?
N10 Zn3 N320 101.3(2) 10_655 . ?
N10 Zn3 N10 86.9(4) 10_655 . ?
N8 Zn2 N310 98.2(2) . . ?
N5 Zn2 N310 95.0(3) . . ?
N5 Zn2 N8 87.3(3) . . ?
N5 Zn2 N6 90.1(3) . . ?
N5 Zn2 N7 166.1(3) . . ?
N6 Zn2 N310 99.9(3) . . ?
N6 Zn2 N8 161.8(3) . . ?
N7 Zn2 N310 98.8(3) . . ?
N7 Zn2 N8 90.3(3) . . ?
N7 Zn2 N6 87.9(3) . . ?
C390 N330 Zn4 120.2(3) . . ?
C390 N330 Zn4 120.2(3) 12_665 . ?
C390 N330 C390 119.6(5) . 12_665 ?
C360 N320 Zn3 121.1(4) . . ?
C360 N320 Zn3 121.1(4) 10_655 . ?
C360 N320 C360 117.8(7) 10_655 . ?
C414 N340 Zn5 116.9(5) . . ?
C410 N340 Zn5 119.1(5) . . ?
C410 N340 C414 123.9(6) . . ?
C300 N300 Zn1 118.1(5) . . ?
C300 N300 C304 121.7(6) . . ?
C304 N300 Zn1 120.1(5) . . ?
C88 N16 Zn5 123.3(6) . . ?
C91 N16 Zn5 127.1(5) . . ?
C91 N16 C88 108.3(7) . . ?
C330 N310 Zn2 118.8(6) . . ?
C334 N310 Zn2 120.2(6) . . ?
C334 N310 C330 121.1(7) . . ?
C16 N3 Zn1 125.3(6) . . ?
C19 N3 Zn1 127.1(5) . . ?
C19 N3 C16 105.0(7) . . ?
C24 N2 Zn1 125.3(6) . . ?
C21 N2 Zn1 128.5(5) . . ?
C21 N2 C24 105.5(7) . . ?
C26 N1 Zn1 124.5(5) . . ?
C29 N1 Zn1 128.6(5) . . ?
C29 N1 C26 104.7(6) . . ?
C51 N9 Zn3 128.2(5) . . ?
C54 N9 Zn3 125.8(6) . . ?
C54 N9 C51 105.4(6) . . ?
C81 N14 Zn5 127.2(5) . . ?
C81 N14 C78 105.6(6) . . ?
C78 N14 Zn5 125.5(6) . . ?
C11 N4 Zn1 128.1(5) . . ?
C11 N4 C14 107.7(7) . . ?
C14 N4 Zn1 123.5(6) . . ?
C46 N8 Zn2 124.9(7) . . ?
C49 N8 Zn2 127.9(5) . . ?
C49 N8 C46 105.8(7) . . ?
C83 N15 Zn5 127.9(5) . . ?
C86 N15 Zn5 126.8(6) . . ?
C86 N15 C83 104.9(7) . . ?
C56 N10 Zn3 124.2(6) . . ?
C56 N10 C59 106.0(7) . . ?
C59 N10 Zn3 129.7(5) . . ?
C73 N13 Zn5 127.3(5) . . ?
C73 N13 C76 105.4(7) . . ?
C76 N13 Zn5 125.9(6) . . ?
C65 N11 Zn4 126.0(6) . . ?
C65 N11 C62 104.8(7) . . ?
C62 N11 Zn4 128.8(5) . . ?
C31 N5 Zn2 128.6(6) . . ?
C31 N5 C34 106.2(9) . . ?
C34 N5 Zn2 123.6(8) . . ?
C36 N6 Zn2 124.3(8) . . ?
C36 N6 C39 107.8(9) . . ?
C39 N6 Zn2 126.3(7) . . ?
C67 N12 Zn4 125.6(6) . . ?
C67 N12 C70 105.8(7) . . ?
C70 N12 Zn4 128.0(5) . . ?
N16 C88 C89 106.9(8) . . ?
C87 C88 N16 125.9(7) . . ?
C87 C88 C89 127.2(8) . . ?
C381 C80 C373 120.9(6) 3_665 . ?
C381 C80 C373 119.5(6) . . ?
C381 C80 C381 119.6(8) . 3_665 ?
C404 C403 C402 120.0 . . ?
C404 C403 C381 118.0(6) . . ?
C402 C403 C381 122.0(6) . . ?
C403 C404 H404 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C404 C405 H405 120.0 . . ?
C404 C405 C400 120.0 . . ?
C400 C405 H405 120.0 . . ?
C401 C400 C405 120.0 . . ?
C392 C400 C405 120.7(6) . . ?
C392 C400 C401 119.1(6) . . ?
C400 C401 H401 120.0 . . ?
C402 C401 C400 120.0 . . ?
C402 C401 H401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C26 C25 C602 115.7(7) . . ?
C24 C25 C26 127.1(7) . . ?
C24 C25 C602 117.0(8) . . ?
N8 C46 C45 123.3(8) . . ?
N8 C46 C47 110.2(9) . . ?
C47 C46 C45 126.4(8) . . ?
C320 C320 C320 119.995(5) 11_565 12_665 ?
C320 C320 C313 120.0(4) 12_665 . ?
C320 C320 C313 120.1(4) 11_565 . ?
C44 N7 Zn2 126.5(7) . . ?
C44 N7 C41 104.2(8) . . ?
C41 N7 Zn2 128.3(6) . . ?
C350 C350 C350 120.000(5) 11_565 10_655 ?
C350 C350 C343 117.8(4) 10_655 . ?
C350 C350 C343 122.1(4) 11_565 . ?
C430 C430 C430 120.012(8) 11_565 12_665 ?
C430 C430 C423 119.2(4) 12_665 . ?
C430 C430 C423 120.8(4) 11_565 . ?
C375 C370 C371 120.0 . . ?
C375 C370 C362 121.9(5) . . ?
C371 C370 C362 118.0(5) . . ?
C370 C375 H375 120.0 . . ?
C370 C375 C374 120.0 . . ?
C374 C375 H375 120.0 . . ?
C375 C374 H374 120.0 . . ?
C373 C374 C375 120.0 . . ?
C373 C374 H374 120.0 . . ?
C374 C373 C80 120.4(6) . . ?
C374 C373 C372 120.0 . . ?
C372 C373 C80 119.6(6) . . ?
C373 C372 H372 120.0 . . ?
C373 C372 C371 120.0 . . ?
C371 C372 H372 120.0 . . ?
C370 C371 H371 120.0 . . ?
C372 C371 C370 120.0 . . ?
C372 C371 H371 120.0 . . ?
C44 C45 C46 128.5(8) . . ?
C44 C45 C606 117.9(9) . . ?
C606 C45 C46 113.2(8) . . ?
N1 C26 C25 123.9(7) . . ?
N1 C26 C102 110.6(7) . . ?
C102 C26 C25 125.5(7) . . ?
C80 C381 C80 120.4(8) 2_655 . ?
C80 C381 C403 121.7(6) 2_655 . ?
C80 C381 C403 117.9(6) . . ?
N9 C51 C52 109.7(7) . . ?
N9 C51 C50 124.5(8) . . ?
C50 C51 C52 125.8(8) . . ?
C88 C87 C86 128.0(7) . . ?
C88 C87 C614 115.7(8) . . ?
C614 C87 C86 116.1(8) . . ?
N2 C24 C23 108.7(7) . . ?
C25 C24 N2 125.5(8) . . ?
C25 C24 C23 125.7(7) . . ?
C311 C310 C315 120.0 . . ?
C311 C310 C302 118.3(6) . . ?
C315 C310 C302 121.7(6) . . ?
C310 C311 H311 120.0 . . ?
C312 C311 C310 120.0 . . ?
C312 C311 H311 120.0 . . ?
C311 C312 H312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C313 C312 H312 120.0 . . ?
C312 C313 C320 121.5(7) . . ?
C312 C313 C314 120.0 . . ?
C314 C313 C320 118.5(7) . . ?
C313 C314 H314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C310 C315 H315 120.0 . . ?
C314 C315 C310 120.0 . . ?
C314 C315 H315 120.0 . . ?
C83 C82 C270 117.1(7) . . ?
C81 C82 C83 125.1(8) . . ?
C81 C82 C270 117.8(7) . . ?
C49 C48 H48 127.7 . . ?
C47 C48 H48 127.7 . . ?
C47 C48 C49 104.6(9) . . ?
C400 C392 C391 125.1(5) . . ?
C400 C392 C391 131.9(5) . 12_665 ?
C391 C392 C391 103.0(5) 12_665 . ?
N330 C390 H390 121.4 . . ?
N330 C390 C391 117.2(4) . . ?
C391 C390 H390 121.4 . . ?
C392 C391 C390 131.6(4) . . ?
C392 C391 H391 114.2 . . ?
C390 C391 H391 114.2 . . ?
C16 C15 C14 127.4(8) . . ?
C16 C15 C600 116.4(9) . . ?
C14 C15 C600 115.7(9) . . ?
C56 C55 C54 125.9(7) . . ?
C56 C55 C611 117.5(8) . . ?
C54 C55 C611 116.6(8) . . ?
C59 C60 C59 125.6(11) 10_655 . ?
C59 C60 C230 117.0(5) 10_655 . ?
C59 C60 C230 117.0(5) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
C13 C12 C11 106.5(9) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 C51 106.7(8) . . ?
C53 C52 H52 126.6 . . ?
C603 C602 C25 169.3(7) . . ?
N4 C11 C12 109.7(8) . . ?
N4 C11 C10 125.6(7) . . ?
C10 C11 C12 124.7(9) . . ?
N3 C16 C17 109.1(9) . . ?
C15 C16 N3 124.0(8) . . ?
C15 C16 C17 126.9(8) . . ?
N15 C83 C82 124.7(8) . . ?
N15 C83 C84 110.1(7) . . ?
C82 C83 C84 125.2(8) . . ?
C424 C423 C430 119.6(8) . . ?
C422 C423 C430 120.9(8) . . ?
C422 C423 C424 119.5(7) . . ?
N10 C56 C55 125.3(7) . . ?
N10 C56 C57 110.3(7) . . ?
C55 C56 C57 124.2(7) . . ?
C220 C223 H223 119.4 . . ?
C220 C223 C1_2 121.1(9) . . ?
C1_2 C223 H223 119.4 . . ?
C76 C77 C78 126.6(7) . . ?
C76 C77 C612 117.6(8) . . ?
C612 C77 C78 115.2(8) . . ?
C73 C72 C260 118.0(7) . . ?
C91 C72 C73 123.9(8) . . ?
C91 C72 C260 118.1(7) . . ?
C52 C53 H53 126.7 . . ?
C52 C53 C54 106.6(7) . . ?
C54 C53 H53 126.7 . . ?
C51 C50 C51 125.4(11) 10_655 . ?
C51 C50 C220 117.3(5) 10_655 . ?
C51 C50 C220 117.3(5) . . ?
N15 C86 C87 122.5(8) . . ?
N15 C86 C85 110.1(7) . . ?
C85 C86 C87 127.4(7) . . ?
N14 C81 C82 125.7(7) . . ?
N14 C81 C1 109.4(7) . . ?
C82 C81 C1 125.0(9) . . ?
C361 C362 C370 125.0(6) . . ?
C361 C362 C370 129.4(6) 10_655 . ?
C361 C362 C361 105.5(8) 10_655 . ?
C362 C361 H361 114.0 . . ?
C362 C361 C360 131.9(6) . . ?
C360 C361 H361 114.0 . . ?
N320 C360 H360 121.8 . . ?
C361 C360 N320 116.4(6) . . ?
C361 C360 H360 121.8 . . ?
C24 C23 H23 126.4 . . ?
C22 C23 C24 107.1(7) . . ?
C22 C23 H23 126.4 . . ?
C81 C1 H1 126.9 . . ?
C79 C1 C81 106.1(8) . . ?
C79 C1 H1 126.9 . . ?
C11 C10 C29 124.2(9) . . ?
C11 C10 C200 117.9(8) . . ?
C29 C10 C200 117.9(7) . . ?
C67 C66 C65 127.3(8) . . ?
C67 C66 C608 117.6(8) . . ?
C65 C66 C608 115.0(8) . . ?
N8 C49 C48 111.3(8) . . ?
N8 C49 C30 125.7(8) . . ?
C30 C49 C48 123.0(10) . . ?
N13 C73 C72 125.7(8) . . ?
N13 C73 C74 110.4(7) . . ?
C72 C73 C74 123.9(8) . . ?
N10 C59 C60 124.1(8) . . ?
N10 C59 C58 111.5(7) . . ?
C58 C59 C60 124.4(8) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 C46 108.1(8) . . ?
C48 C47 H47 125.9 . . ?
N9 C54 C55 123.0(7) . . ?
N9 C54 C53 111.5(7) . . ?
C53 C54 C55 125.3(7) . . ?
C303 C302 C310 124.6(8) . . ?
C301 C302 C310 126.5(8) . . ?
C301 C302 C303 108.8(7) . . ?
N12 C67 C66 123.7(8) . . ?
N12 C67 C68 109.0(8) . . ?
C66 C67 C68 127.3(8) . . ?
N16 C91 C72 126.5(7) . . ?
N16 C91 C90 107.5(7) . . ?
C72 C91 C90 125.8(8) . . ?
N1 C29 C10 124.5(7) . . ?
N1 C29 C28 111.2(7) . . ?
C28 C29 C10 124.3(9) . . ?
C420 C412 C413 125.4(8) . . ?
C420 C412 C411 126.8(8) . . ?
C411 C412 C413 107.6(7) . . ?
N13 C76 C77 124.5(8) . . ?
N13 C76 C75 110.7(7) . . ?
C77 C76 C75 124.8(8) . . ?
C606 C607 C607 171.8(5) . 10_655 ?
N14 C78 C77 124.1(7) . . ?
N14 C78 C79 109.9(8) . . ?
C79 C78 C77 125.9(8) . . ?
N11 C65 C66 123.0(8) . . ?
N11 C65 C64 109.0(7) . . ?
C66 C65 C64 128.0(8) . . ?
N7 C44 C45 123.4(9) . . ?
N7 C44 C43 110.9(8) . . ?
C45 C44 C43 125.7(8) . . ?
C223 C220 C50 122.7(8) . . ?
C223 C220 C221 119.1(9) . . ?
C221 C220 C50 118.2(9) . . ?
C260 C261 H261 119.0 . . ?
C1_11 C261 H261 119.0 . . ?
C1_11 C261 C260 122.0(7) . . ?
C26 C102 H102 127.0 . . ?
C28 C102 C26 106.1(7) . . ?
C28 C102 H102 127.0 . . ?
C412 C420 C421 119.0(8) . . ?
C412 C420 C425 121.2(8) . . ?
C421 C420 C425 119.7(7) . . ?
C602 C603 C603 170.6(5) . 12_665 ?
C607 C606 C45 170.1(8) . . ?
C261 C260 C72 119.3(7) . . ?
C261 C260 C263 118.9(8) . . ?
C263 C260 C72 121.8(7) . . ?
C280 C283 H283 119.7 . . ?
C280 C283 C1_8 120.6(8) . . ?
C1_8 C283 H283 119.7 . . ?
C49 C30 C280 118.7(8) . . ?
C49 C30 C31 123.3(10) . . ?
C31 C30 C280 117.9(8) . . ?
C283 C280 C30 119.0(8) . . ?
C281 C280 C283 120.3(9) . . ?
C281 C280 C30 120.7(7) . . ?
C614 C615 C615 170.5(6) . 12_665 ?
C1_2 C222 H222 119.0 . . ?
C1_3 C222 H222 119.0 . . ?
C1_3 C222 C1_2 122.0(9) . . ?
N2 C21 C20 124.8(8) . . ?
N2 C21 C22 111.0(7) . . ?
C20 C21 C22 124.2(9) . . ?
C331 C332 C340 126.0(8) . . ?
C333 C332 C331 108.3(7) . . ?
C333 C332 C340 125.6(8) . . ?
N6 C36 C37 109.1(11) . . ?
C35 C36 N6 125.6(11) . . ?
C35 C36 C37 125.3(10) . . ?
C76 C75 H75 126.0 . . ?
C74 C75 C76 108.0(8) . . ?
C74 C75 H75 126.0 . . ?
N3 C19 C18 110.8(8) . . ?
N3 C19 C20 124.9(8) . . ?
C18 C19 C20 124.2(10) . . ?
C62 C61 C62 125.1(11) 12_665 . ?
C62 C61 C240 117.4(6) . . ?
C62 C61 C240 117.4(6) 12_665 . ?
C203 C200 C10 121.4(8) . . ?
C203 C200 C201 118.3(10) . . ?
C201 C200 C10 120.3(9) . . ?
C12 C13 H13 125.9 . . ?
C12 C13 C14 108.3(8) . . ?
C14 C13 H13 125.9 . . ?
C231 C230 C60 119.5(9) . . ?
C233 C230 C60 120.2(9) . . ?
C233 C230 C231 120.3(9) . . ?
C44 C43 H43 126.2 . . ?
C42 C43 C44 107.6(9) . . ?
C42 C43 H43 126.2 . . ?
C220 C221 H221 119.1 . . ?
C220 C221 C1_3 121.9(9) . . ?
C1_3 C221 H221 119.1 . . ?
N11 C62 C61 124.5(8) . . ?
N11 C62 C63 108.9(7) . . ?
C63 C62 C61 126.2(9) . . ?
C1_5 C242 H242 119.5 . . ?
C1_6 C242 H242 119.5 . . ?
C1_6 C242 C1_5 121.0(9) . . ?
C88 C89 H89 125.3 . . ?
C90 C89 C88 109.5(8) . . ?
C90 C89 H89 125.3 . . ?
C615 C614 C87 170.1(9) . . ?
C91 C90 H90 126.1 . . ?
C89 C90 C91 107.8(8) . . ?
C89 C90 H90 126.1 . . ?
C19 C18 H18 127.2 . . ?
C17 C18 C19 105.6(9) . . ?
C17 C18 H18 127.2 . . ?
N4 C14 C15 126.4(9) . . ?
N4 C14 C13 107.8(8) . . ?
C15 C14 C13 125.8(8) . . ?
C36 C35 C34 128.3(10) . . ?
C36 C35 C604 117.9(11) . . ?
C34 C35 C604 113.6(11) . . ?
C21 C20 C19 123.9(9) . . ?
C21 C20 C210 118.1(8) . . ?
C19 C20 C210 117.9(7) . . ?
C290 C293 H293 119.7 . . ?
C1_19 C293 H293 119.7 . . ?
C1_19 C293 C290 120.7(10) . . ?
C241 C240 C61 120.1(10) . . ?
C241 C240 C243 119.8(10) . . ?
C243 C240 C61 120.1(10) . . ?
C240 C241 H241 119.4 . . ?
C240 C241 C1_5 121.3(10) . . ?
C1_5 C241 H241 119.4 . . ?
C83 C84 H84 126.9 . . ?
C85 C84 C83 106.2(8) . . ?
C85 C84 H84 126.9 . . ?
C273 C270 C82 119.4(7) . . ?
C273 C270 C271 118.3(8) . . ?
C271 C270 C82 122.2(7) . . ?
C230 C231 H231 119.8 . . ?
C1_18 C231 C230 120.4(9) . . ?
C1_18 C231 H231 119.8 . . ?
C200 C203 H203 118.3 . . ?
C200 C203 C1_7 123.3(8) . . ?
C1_7 C203 H203 118.3 . . ?
C67 C68 H68 125.3 . . ?
C69 C68 C67 109.4(8) . . ?
C69 C68 H68 125.3 . . ?
C86 C85 H85 125.6 . . ?
C84 C85 C86 108.7(8) . . ?
C84 C85 H85 125.6 . . ?
N5 C31 C30 125.1(9) . . ?
N5 C31 C32 111.4(9) . . ?
C32 C31 C30 123.5(11) . . ?
C610 C611 C55 170.4(9) . . ?
C600 C601 C601 172.1(6) . 11_565 ?
C16 C17 H17 125.3 . . ?
C18 C17 C16 109.5(8) . . ?
C18 C17 H17 125.3 . . ?
C230 C233 H233 120.0 . . ?
C230 C233 C1_16 119.9(9) . . ?
C1_16 C233 H233 120.0 . . ?
C240 C243 H243 119.9 . . ?
C1_6 C243 C240 120.2(10) . . ?
C1_6 C243 H243 119.9 . . ?
C59 C58 H58 126.8 . . ?
C57 C58 C59 106.4(8) . . ?
C57 C58 H58 126.8 . . ?
C70 C71 C250 117.9(6) 12_665 . ?
C70 C71 C250 117.9(6) . . ?
C70 C71 C70 124.0(13) 12_665 . ?
C270 C273 H273 119.0 . . ?
C270 C273 C1_20 121.9(8) . . ?
C1_20 C273 H273 119.0 . . ?
N7 C41 C40 124.4(10) . . ?
N7 C41 C42 111.5(8) . . ?
C42 C41 C40 124.1(10) . . ?
C251 C250 C71 120.0(14) . . ?
C251 C250 C253 119.1(13) . . ?
C253 C250 C71 121.0(15) . . ?
C250 C251 H251 119.1 . . ?
C1_13 C251 C250 121.8(14) . . ?
C1_13 C251 H251 119.1 . . ?
C1_12 C252 H252 119.3 . . ?
C1_12 C252 C1_13 121.3(13) . . ?
C1_13 C252 H252 119.3 . . ?
C250 C253 H253 120.3 . . ?
C1_12 C253 C250 119.4(13) . . ?
C1_12 C253 H253 120.3 . . ?
C56 C57 H57 127.1 . . ?
C58 C57 C56 105.8(7) . . ?
C58 C57 H57 127.1 . . ?
C29 C28 H28 126.3 . . ?
C102 C28 C29 107.4(8) . . ?
C102 C28 H28 126.3 . . ?
C280 C281 H281 119.5 . . ?
C280 C281 C1_4 121.0(8) . . ?
C1_4 C281 H281 119.5 . . ?
N12 C70 C71 125.7(9) . . ?
N12 C70 C69 108.9(8) . . ?
C71 C70 C69 125.2(10) . . ?
C1_16 C232 H232 118.5 . . ?
C1_16 C232 C1_18 122.9(9) . . ?
C1_18 C232 H232 118.5 . . ?
C213 C210 C20 117.8(7) . . ?
C211 C210 C20 123.0(6) . . ?
C211 C210 C213 119.3(9) . . ?
C73 C74 H74 127.3 . . ?
C75 C74 C73 105.5(8) . . ?
C75 C74 H74 127.3 . . ?
C23 C22 C21 107.6(9) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
N5 C34 C35 124.2(11) . . ?
N5 C34 C33 107.1(10) . . ?
C33 C34 C35 128.7(9) . . ?
C601 C600 C15 170.3(10) . . ?
C200 C201 H201 119.6 . . ?
C1_14 C201 C200 120.9(10) . . ?
C1_14 C201 H201 119.6 . . ?
C1 C79 C78 109.0(8) . . ?
C1 C79 H79 125.5 . . ?
C78 C79 H79 125.5 . . ?
C612 C613 C613 170.2(6) . 11_565 ?
C260 C263 H263 119.8 . . ?
C1_17 C263 C260 120.4(8) . . ?
C1_17 C263 H263 119.8 . . ?
N6 C39 C40 128.6(9) . . ?
N6 C39 C38 109.5(10) . . ?
C40 C39 C38 121.7(12) . . ?
C611 C610 C609 172.5(9) . . ?
C613 C612 C77 172.7(10) . . ?
C65 C64 H64 126.3 . . ?
C63 C64 C65 107.3(8) . . ?
C63 C64 H64 126.3 . . ?
C62 C63 H63 125.1 . . ?
C64 C63 C62 109.8(9) . . ?
C64 C63 H63 125.1 . . ?
C605 C604 C35 170.8(11) . . ?
C609 C608 C66 174.8(10) . . ?
C34 C33 H33 124.5 . . ?
C32 C33 C34 110.9(10) . . ?
C32 C33 H33 124.5 . . ?
C41 C40 C290 117.5(10) . . ?
C39 C40 C41 122.9(11) . . ?
C39 C40 C290 119.6(9) . . ?
C43 C42 C41 105.7(10) . . ?
C43 C42 H42 127.1 . . ?
C41 C42 H42 127.1 . . ?
C270 C271 H271 119.6 . . ?
C1_10 C271 C270 120.9(9) . . ?
C1_10 C271 H271 119.6 . . ?
C608 C609 C610 171.0(10) . . ?
C210 C213 H213 119.1 . . ?
C1_1 C213 C210 121.8(7) . . ?
C1_1 C213 H213 119.1 . . ?
C68 C69 C70 106.8(9) . . ?
C68 C69 H69 126.6 . . ?
C70 C69 H69 126.6 . . ?
C293 C290 C40 122.5(9) . . ?
C291 C290 C293 120.1(10) . . ?
C291 C290 C40 117.5(10) . . ?
C210 C211 H211 119.0 . . ?
C1_15 C211 C210 122.1(10) . . ?
C1_15 C211 H211 119.0 . . ?
C290 C291 H291 119.8 . . ?
C290 C291 C1_9 120.5(10) . . ?
C1_9 C291 H291 119.8 . . ?
C1_7 C202 H202 117.0 . . ?
C1_14 C202 H202 117.0 . . ?
C1_14 C202 C1_7 126.0(11) . . ?
N300 C300 H300 121.3 . . ?
N300 C300 C301 117.4(8) . . ?
C301 C300 H300 121.3 . . ?
C39 C38 H38 127.6 . . ?
C37 C38 C39 104.8(11) . . ?
C37 C38 H38 127.6 . . ?
C31 C32 H32 127.8 . . ?
C33 C32 C31 104.4(11) . . ?
C33 C32 H32 127.8 . . ?
C1_11 C262 H262 118.6 . . ?
C1_11 C262 C1_17 122.8(8) . . ?
C1_17 C262 H262 118.6 . . ?
C604 C605 C605 169.0(8) . 11_565 ?
C36 C37 H37 125.6 . . ?
C38 C37 C36 108.8(10) . . ?
C38 C37 H37 125.6 . . ?
C1_4 C282 H282 117.9 . . ?
C1_4 C282 C1_8 124.2(9) . . ?
C1_8 C282 H282 117.9 . . ?
C420 C421 H421 119.2 . . ?
C420 C421 C422 121.6(8) . . ?
C422 C421 H421 119.2 . . ?
C1_10 C272 H272 119.5 . . ?
C1_20 C272 H272 119.5 . . ?
C1_20 C272 C1_10 121.0(9) . . ?
N310 C330 H330 120.9 . . ?
N310 C330 C331 118.3(8) . . ?
C331 C330 H330 120.9 . . ?
N300 C304 H304 122.2 . . ?
N300 C304 C303 115.5(8) . . ?
C303 C304 H304 122.2 . . ?
C1_1 C212 H212 117.1 . . ?
C1_1 C212 C1_15 125.9(10) . . ?
C1_15 C212 H212 117.1 . . ?
C1_9 C292 H292 119.3 . . ?
C1_19 C292 H292 119.3 . . ?
C1_19 C292 C1_9 121.4(10) . . ?
N340 C414 H414 122.8 . . ?
N340 C414 C413 114.4(8) . . ?
C413 C414 H414 122.8 . . ?
N340 C410 H410 122.1 . . ?
N340 C410 C411 115.8(8) . . ?
C411 C410 H410 122.1 . . ?
C423 C424 H424 119.1 . . ?
C423 C424 C425 121.8(9) . . ?
C425 C424 H424 119.1 . . ?
C302 C303 C304 129.4(9) . . ?
C302 C303 H303 115.3 . . ?
C304 C303 H303 115.3 . . ?
C302 C301 C300 127.1(8) . . ?
C302 C301 H301 116.4 . . ?
C300 C301 H301 116.4 . . ?
C332 C331 C330 126.7(9) . . ?
C332 C331 H331 116.7 . . ?
C330 C331 H331 116.7 . . ?
N310 C334 H334 121.7 . . ?
N310 C334 C333 116.6(8) . . ?
C333 C334 H334 121.7 . . ?
C420 C425 C424 118.5(8) . . ?
C420 C425 H425 120.8 . . ?
C424 C425 H425 120.8 . . ?
C412 C413 C414 128.7(9) . . ?
C412 C413 H413 115.6 . . ?
C414 C413 H413 115.6 . . ?
C343 C344 H344 120.0 . . ?
C343 C344 C345 120.0 . . ?
C345 C344 H344 120.0 . . ?
C344 C343 C350 118.9(6) . . ?
C342 C343 C350 121.1(6) . . ?
C342 C343 C344 120.0 . . ?
C343 C342 H342 120.0 . . ?
C341 C342 C343 120.0 . . ?
C341 C342 H342 120.0 . . ?
C342 C341 H341 120.0 . . ?
C342 C341 C340 120.0 . . ?
C340 C341 H341 120.0 . . ?
C341 C340 C332 117.7(6) . . ?
C345 C340 C332 122.3(6) . . ?
C345 C340 C341 120.0 . . ?
C344 C345 H345 120.0 . . ?
C340 C345 C344 120.0 . . ?
C340 C345 H345 120.0 . . ?
C332 C333 C334 129.1(9) . . ?
C332 C333 H333 115.5 . . ?
C334 C333 H333 115.5 . . ?
C423 C422 C421 118.9(8) . . ?
C423 C422 H422 120.6 . . ?
C421 C422 H422 120.6 . . ?
C412 C411 C410 129.6(8) . . ?
C412 C411 H411 115.2 . . ?
C410 C411 H411 115.2 . . ?
C213 C1_1 C2_1 117.6(7) . . ?
C212 C1_1 C213 115.6(8) . . ?
C212 C1_1 C2_1 126.8(9) . . ?
C1_1 C2_1 C3_1 117.9(10) . . ?
C4_1 C2_1 C1_1 107.0(9) . . ?
C4_1 C2_1 C3_1 103.3(10) . . ?
C5_1 C2_1 C1_1 109.0(9) . . ?
C5_1 C2_1 C3_1 102.7(10) . . ?
C5_1 C2_1 C4_1 117.3(11) . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C223 C1_2 C2_2 118.3(7) . . ?
C222 C1_2 C223 118.3(8) . . ?
C222 C1_2 C2_2 123.4(8) . . ?
C3_2 C2_2 C1_2 111.7(4) . . ?
C3_2 C2_2 C4_2 107.6(4) . . ?
C3_2 C2_2 C4_2 107.6(4) . 10_655 ?
C4_2 C2_2 C1_2 111.0(4) . . ?
C4_2 C2_2 C1_2 111.0(4) 10_655 . ?
C4_2 C2_2 C4_2 107.7(8) . 10_655 ?
C2_2 C3_2 H3A_2 109.8(3) . . ?
C2_2 C3_2 H3B_2 109.8(3) . . ?
H3A_2 C3_2 H3B_2 109.437(17) . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C222 C1_3 C221 117.5(8) . . ?
C222 C1_3 C2_3 124.4(8) . . ?
C221 C1_3 C2_3 118.1(7) . . ?
C3_3 C2_3 C1_3 109.7(4) . . ?
C3_3 C2_3 C4_3 108.8(4) . 10_655 ?
C3_3 C2_3 C4_3 108.8(4) . . ?
C4_3 C2_3 C1_3 109.0(4) 10_655 . ?
C4_3 C2_3 C1_3 109.0(4) . . ?
C4_3 C2_3 C4_3 111.6(8) 10_655 . ?
C2_3 C3_3 H3A_3 110.0(3) . . ?
C2_3 C3_3 H3B_3 110.0(3) . . ?
H3A_3 C3_3 H3B_3 109.438(17) . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C281 C1_4 C2_4 122.6(9) . . ?
C282 C1_4 C281 117.1(8) . . ?
C282 C1_4 C2_4 120.3(10) . . ?
C3_4 C2_4 C1_4 113.2(11) . . ?
C3_4 C2_4 C4_4 107.8(12) . . ?
C4_4 C2_4 C1_4 109.2(10) . . ?
C5_4 C2_4 C1_4 113.1(10) . . ?
C5_4 C2_4 C3_4 106.7(12) . . ?
C5_4 C2_4 C4_4 106.6(12) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C242 C1_5 C241 117.8(9) . . ?
C242 C1_5 C2_5 122.2(8) . . ?
C241 C1_5 C2_5 119.9(8) . . ?
C1_5 C2_5 C4_5 109.2(4) . 12_665 ?
C1_5 C2_5 C4_5 109.2(4) . . ?
C3_5 C2_5 C1_5 113.2(5) . . ?
C3_5 C2_5 C4_5 108.4(4) . 12_665 ?
C3_5 C2_5 C4_5 108.4(4) . . ?
C4_5 C2_5 C4_5 108.4(8) . 12_665 ?
C2_5 C3_5 H3A_5 109.1(3) . . ?
C2_5 C3_5 H3B_5 109.1(3) . . ?
H3A_5 C3_5 H3B_5 109.438(16) . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C242 C1_6 C2_6 119.2(8) . . ?
C243 C1_6 C242 119.9(9) . . ?
C243 C1_6 C2_6 120.9(8) . . ?
C1_6 C2_6 C3_6 108.8(5) . 12_665 ?
C1_6 C2_6 C3_6 108.8(5) . . ?
C3_6 C2_6 C3_6 112.7(10) . 12_665 ?
C4_6 C2_6 C1_6 113.8(5) . . ?
C4_6 C2_6 C3_6 106.4(5) . . ?
C4_6 C2_6 C3_6 106.4(5) . 12_665 ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 113.5(2) . . ?
C2_6 C4_6 H4B_6 113.5(2) . . ?
H4A_6 C4_6 H4B_6 109.438(17) . . ?
C203 C1_7 C2_7 121.8(8) . . ?
C202 C1_7 C203 114.4(9) . . ?
C202 C1_7 C2_7 123.7(9) . . ?
C1_7 C2_7 C4_7 109.7(7) . . ?
C1_7 C2_7 C5_7 107.6(7) . . ?
C3_7 C2_7 C1_7 113.2(8) . . ?
C3_7 C2_7 C4_7 108.0(8) . . ?
C3_7 C2_7 C5_7 110.3(8) . . ?
C5_7 C2_7 C4_7 107.9(7) . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C283 C1_8 C2_8 122.0(8) . . ?
C282 C1_8 C283 116.7(8) . . ?
C282 C1_8 C2_8 121.2(9) . . ?
C3_8 C2_8 C1_8 114.2(8) . . ?
C4_8 C2_8 C1_8 111.2(7) . . ?
C4_8 C2_8 C3_8 105.3(8) . . ?
C4_8 C2_8 C5_8 109.1(8) . . ?
C5_8 C2_8 C1_8 109.2(7) . . ?
C5_8 C2_8 C3_8 107.5(8) . . ?
C2_8 C3_8 H3A_8 109.5 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_8 C4_8 H4A_8 109.5 . . ?
C2_8 C4_8 H4B_8 109.5 . . ?
C2_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C2_8 C5_8 H5A_8 109.5 . . ?
C2_8 C5_8 H5B_8 109.5 . . ?
C2_8 C5_8 H5C_8 109.5 . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
C291 C1_9 C2_9 123.4(10) . . ?
C292 C1_9 C291 118.8(9) . . ?
C292 C1_9 C2_9 117.7(10) . . ?
C1_9 C2_9 C3_9 110.2(9) . . ?
C1_9 C2_9 C4_9 112.2(10) . . ?
C1_9 C2_9 C5_9 115.3(10) . . ?
C3_9 C2_9 C4_9 106.0(11) . . ?
C5_9 C2_9 C3_9 108.5(10) . . ?
C5_9 C2_9 C4_9 104.0(11) . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C2_9 C5_9 H5A_9 109.5 . . ?
C2_9 C5_9 H5B_9 109.5 . . ?
C2_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
C271 C1_10 C2_10 123.4(10) . . ?
C272 C1_10 C271 119.1(9) . . ?
C272 C1_10 C2_10 117.5(10) . . ?
C3_10 C2_10 C1_10 111.5(10) . . ?
C3_10 C2_10 C4_10 108.6(12) . . ?
C3_10 C2_10 C5_10 111.2(13) . . ?
C4_10 C2_10 C1_10 111.6(12) . . ?
C5_10 C2_10 C1_10 112.1(10) . . ?
C5_10 C2_10 C4_10 101.4(12) . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C2_10 C5_10 H5A_10 109.5 . . ?
C2_10 C5_10 H5B_10 109.5 . . ?
C2_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C261 C1_11 C2_11 118.6(7) . . ?
C262 C1_11 C261 117.7(7) . . ?
C262 C1_11 C2_11 123.6(8) . . ?
C3_11 C2_11 C1_11 109.2(7) . . ?
C3_11 C2_11 C5_11 110.5(8) . . ?
C4_11 C2_11 C1_11 111.9(8) . . ?
C4_11 C2_11 C3_11 107.5(8) . . ?
C4_11 C2_11 C5_11 106.9(8) . . ?
C5_11 C2_11 C1_11 110.9(7) . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C2_11 C5_11 H5A_11 109.5 . . ?
C2_11 C5_11 H5B_11 109.5 . . ?
C2_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C252 C1_12 C253 120.1(13) . . ?
C252 C1_12 C2_12 109.5(14) . . ?
C253 C1_12 C2_12 130.4(15) . . ?
C1_12 C2_12 C3_12 114.3(17) . . ?
C1_12 C2_12 C5_12 113.9(14) . . ?
C3_12 C2_12 C5_12 102.1(14) . . ?
C4_12 C2_12 C1_12 108.5(15) . . ?
C4_12 C2_12 C3_12 111.4(15) . . ?
C4_12 C2_12 C5_12 106.4(16) . . ?
C2_12 C3_12 H3A_12 109.5 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C2_12 C4_12 H4A_12 109.5 . . ?
C2_12 C4_12 H4B_12 109.5 . . ?
C2_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_12 C5_12 H5A_12 109.5 . . ?
C2_12 C5_12 H5B_12 109.5 . . ?
C2_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
C251 C1_13 C252 118.3(13) . . ?
C251 C1_13 C2_13 121.0(15) . . ?
C252 C1_13 C2_13 120.1(15) . . ?
C1_13 C2_13 C3_13 112.3(14) . . ?
C1_13 C2_13 C4_13 113.2(15) . . ?
C1_13 C2_13 C5_13 111.1(15) . . ?
C3_13 C2_13 C4_13 105.9(15) . . ?
C5_13 C2_13 C3_13 108.3(16) . . ?
C5_13 C2_13 C4_13 105.7(15) . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C201 C1_14 C2_14 118.9(11) . . ?
C202 C1_14 C201 117.1(9) . . ?
C202 C1_14 C2_14 123.9(12) . . ?
C1_14 C2_14 C3_14 115.1(10) . . ?
C4_14 C2_14 C1_14 111.6(10) . . ?
C4_14 C2_14 C3_14 98.7(11) . . ?
C5_14 C2_14 C1_14 107.6(9) . . ?
C5_14 C2_14 C3_14 106.8(11) . . ?
C5_14 C2_14 C4_14 116.9(12) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_14 C4_14 H4A_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_14 C5_14 H5A_14 109.5 . . ?
C2_14 C5_14 H5B_14 109.5 . . ?
C2_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C211 C1_15 C212 115.3(10) . . ?
C211 C1_15 C2_15 119.8(9) . . ?
C212 C1_15 C2_15 124.7(9) . . ?
C1_15 C2_15 C4_15 110.3(12) . . ?
C3_15 C2_15 C1_15 116.5(12) . . ?
C3_15 C2_15 C4_15 105.0(12) . . ?
C5_15 C2_15 C1_15 112.6(12) . . ?
C5_15 C2_15 C3_15 103.5(13) . . ?
C5_15 C2_15 C4_15 108.4(13) . . ?
C2_15 C3_15 H3A_15 109.5 . . ?
C2_15 C3_15 H3B_15 109.5 . . ?
C2_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C2_15 C4_15 H4A_15 109.5 . . ?
C2_15 C4_15 H4B_15 109.5 . . ?
C2_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_15 C5_15 H5A_15 109.5 . . ?
C2_15 C5_15 H5B_15 109.5 . . ?
C2_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C233 C1_16 C2_16 119.3(9) . . ?
C232 C1_16 C233 118.2(9) . . ?
C232 C1_16 C2_16 122.4(10) . . ?
C3_16 C2_16 C1_16 111.1(13) . . ?
C3_16 C2_16 C4_16 109.8(14) . . ?
C3_16 C2_16 C5_16 103.3(14) . . ?
C4_16 C2_16 C1_16 107.8(11) . . ?
C4_16 C2_16 C5_16 112.4(15) . . ?
C5_16 C2_16 C1_16 112.5(11) . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
C2_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C2_16 C4_16 H4A_16 109.5 . . ?
C2_16 C4_16 H4B_16 109.5 . . ?
C2_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C2_16 C5_16 H5A_16 109.5 . . ?
C2_16 C5_16 H5B_16 109.5 . . ?
C2_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C263 C1_17 C262 118.2(8) . . ?
C263 C1_17 C2_17 117.3(9) . . ?
C262 C1_17 C2_17 124.5(10) . . ?
C1_17 C2_17 C3_17 113.9(10) . . ?
C1_17 C2_17 C4_17 110.4(11) . . ?
C4_17 C2_17 C3_17 103.0(12) . . ?
C5_17 C2_17 C1_17 113.1(11) . . ?
C5_17 C2_17 C3_17 104.4(12) . . ?
C5_17 C2_17 C4_17 111.5(12) . . ?
C2_17 C3_17 H3A_17 109.5 . . ?
C2_17 C3_17 H3B_17 109.5 . . ?
C2_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C2_17 C4_17 H4A_17 109.5 . . ?
C2_17 C4_17 H4B_17 109.5 . . ?
C2_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C2_17 C5_17 H5A_17 109.5 . . ?
C2_17 C5_17 H5B_17 109.5 . . ?
C2_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C231 C1_18 C2_18 118.4(8) . . ?
C232 C1_18 C231 118.2(8) . . ?
C232 C1_18 C2_18 123.4(8) . . ?
C1_18 C2_18 C4_18 110.3(4) . . ?
C1_18 C2_18 C4_18 110.3(4) . 10_655 ?
C3_18 C2_18 C1_18 112.2(5) . . ?
C3_18 C2_18 C4_18 106.1(4) . 10_655 ?
C3_18 C2_18 C4_18 106.1(4) . . ?
C4_18 C2_18 C4_18 111.6(9) . 10_655 ?
C2_18 C3_18 H3A_18 109.5(3) . . ?
C2_18 C3_18 H3B_18 109.5(2) . . ?
H3A_18 C3_18 H3B_18 109.438(16) . . ?
C2_18 C4_18 H4A_18 109.5 . . ?
C2_18 C4_18 H4B_18 109.5 . . ?
C2_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C293 C1_19 C2_19 118.5(11) . . ?
C292 C1_19 C293 118.7(10) . . ?
C292 C1_19 C2_19 122.8(12) . . ?
C1_19 C2_19 C5_19 112.0(12) . . ?
C3_19 C2_19 C1_19 112.4(12) . . ?
C3_19 C2_19 C5_19 100.8(12) . . ?
C4_19 C2_19 C1_19 108.7(11) . . ?
C4_19 C2_19 C3_19 112.4(14) . . ?
C4_19 C2_19 C5_19 110.4(14) . . ?
C2_19 C3_19 H3A_19 109.5 . . ?
C2_19 C3_19 H3B_19 109.5 . . ?
C2_19 C3_19 H3C_19 109.5 . . ?
H3A_19 C3_19 H3B_19 109.5 . . ?
H3A_19 C3_19 H3C_19 109.5 . . ?
H3B_19 C3_19 H3C_19 109.5 . . ?
C2_19 C4_19 H4A_19 109.5 . . ?
C2_19 C4_19 H4B_19 109.5 . . ?
C2_19 C4_19 H4C_19 109.5 . . ?
H4A_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4C_19 109.5 . . ?
H4B_19 C4_19 H4C_19 109.5 . . ?
C2_19 C5_19 H5A_19 109.5 . . ?
C2_19 C5_19 H5B_19 109.5 . . ?
C2_19 C5_19 H5C_19 109.5 . . ?
H5A_19 C5_19 H5B_19 109.5 . . ?
H5A_19 C5_19 H5C_19 109.5 . . ?
H5B_19 C5_19 H5C_19 109.5 . . ?
C273 C1_20 C2_20 125.0(9) . . ?
C272 C1_20 C273 118.8(8) . . ?
C272 C1_20 C2_20 116.1(9) . . ?
C1_20 C2_20 C4_20 111.8(8) . . ?
C1_20 C2_20 C5_20 111.3(9) . . ?
C3_20 C2_20 C1_20 112.4(9) . . ?
C3_20 C2_20 C4_20 110.9(10) . . ?
C3_20 C2_20 C5_20 104.1(10) . . ?
C4_20 C2_20 C5_20 105.9(9) . . ?
C2_20 C3_20 H3A_20 109.5 . . ?
C2_20 C3_20 H3B_20 109.5 . . ?
C2_20 C3_20 H3C_20 109.5 . . ?
H3A_20 C3_20 H3B_20 109.5 . . ?
H3A_20 C3_20 H3C_20 109.5 . . ?
H3B_20 C3_20 H3C_20 109.5 . . ?
C2_20 C4_20 H4A_20 109.5 . . ?
C2_20 C4_20 H4B_20 109.5 . . ?
C2_20 C4_20 H4C_20 109.5 . . ?
H4A_20 C4_20 H4B_20 109.5 . . ?
H4A_20 C4_20 H4C_20 109.5 . . ?
H4B_20 C4_20 H4C_20 109.5 . . ?
C2_20 C5_20 H5A_20 109.5 . . ?
C2_20 C5_20 H5B_20 109.5 . . ?
C2_20 C5_20 H5C_20 109.5 . . ?
H5A_20 C5_20 H5B_20 109.5 . . ?
H5A_20 C5_20 H5C_20 109.5 . . ?
H5B_20 C5_20 H5C_20 109.5 . . ?

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
Zn1 N300 C300 C301 179.6(5) . . . . ?
Zn1 N300 C304 C303 -179.6(5) . . . . ?
Zn1 N3 C16 C15 15.1(10) . . . . ?
Zn1 N3 C16 C17 -164.4(5) . . . . ?
Zn1 N3 C19 C18 164.4(5) . . . . ?
Zn1 N3 C19 C20 -16.2(11) . . . . ?
Zn1 N2 C24 C25 -4.2(10) . . . . ?
Zn1 N2 C24 C23 171.6(5) . . . . ?
Zn1 N2 C21 C20 8.9(11) . . . . ?
Zn1 N2 C21 C22 -173.1(5) . . . . ?
Zn1 N1 C26 C25 13.9(9) . . . . ?
Zn1 N1 C26 C102 -166.5(4) . . . . ?
Zn1 N1 C29 C10 -13.1(10) . . . . ?
Zn1 N1 C29 C28 164.3(5) . . . . ?
Zn1 N4 C11 C12 -172.4(5) . . . . ?
Zn1 N4 C11 C10 6.9(11) . . . . ?
Zn1 N4 C14 C15 -6.2(10) . . . . ?
Zn1 N4 C14 C13 172.6(5) . . . . ?
Zn4 N330 C390 C391 -177.2(5) . . . . ?
Zn4 N11 C65 C66 11.5(11) . . . . ?
Zn4 N11 C65 C64 -169.8(6) . . . . ?
Zn4 N11 C62 C61 -3.4(13) . . . . ?
Zn4 N11 C62 C63 169.6(7) . . . . ?
Zn4 N12 C67 C66 -15.0(11) . . . . ?
Zn4 N12 C67 C68 167.3(6) . . . . ?
Zn4 N12 C70 C71 6.5(15) . . . . ?
Zn4 N12 C70 C69 -168.8(6) . . . . ?
Zn5 N340 C414 C413 -176.3(5) . . . . ?
Zn5 N340 C410 C411 176.2(5) . . . . ?
Zn5 N16 C88 C87 11.8(9) . . . . ?
Zn5 N16 C88 C89 -168.6(5) . . . . ?
Zn5 N16 C91 C72 -7.7(10) . . . . ?
Zn5 N16 C91 C90 167.5(4) . . . . ?
Zn5 N14 C81 C82 -12.6(11) . . . . ?
Zn5 N14 C81 C1 166.6(5) . . . . ?
Zn5 N14 C78 C77 13.0(10) . . . . ?
Zn5 N14 C78 C79 -166.3(5) . . . . ?
Zn5 N15 C83 C82 3.0(10) . . . . ?
Zn5 N15 C83 C84 -174.2(5) . . . . ?
Zn5 N15 C86 C87 -5.6(9) . . . . ?
Zn5 N15 C86 C85 174.3(5) . . . . ?
Zn5 N13 C73 C72 10.9(10) . . . . ?
Zn5 N13 C73 C74 -168.8(5) . . . . ?
Zn5 N13 C76 C77 -12.1(10) . . . . ?
Zn5 N13 C76 C75 168.4(5) . . . . ?
Zn3 N320 C360 C361 177.1(5) . . . . ?
Zn3 N9 C51 C52 -170.9(4) . . . . ?
Zn3 N9 C51 C50 9.2(10) . . . . ?
Zn3 N9 C54 C55 -14.8(9) . . . . ?
Zn3 N9 C54 C53 169.0(4) . . . . ?
Zn3 N10 C56 C55 10.0(9) . . . . ?
Zn3 N10 C56 C57 -175.7(4) . . . . ?
Zn3 N10 C59 C60 -1.5(11) . . . . ?
Zn3 N10 C59 C58 177.0(5) . . . . ?
Zn2 N310 C330 C331 -178.9(6) . . . . ?
Zn2 N310 C334 C333 179.1(5) . . . . ?
Zn2 N8 C46 C45 -7.2(9) . . . . ?
Zn2 N8 C46 C47 168.8(5) . . . . ?
Zn2 N8 C49 C48 -169.0(5) . . . . ?
Zn2 N8 C49 C30 8.7(11) . . . . ?
Zn2 N5 C31 C30 -11.9(12) . . . . ?
Zn2 N5 C31 C32 167.4(6) . . . . ?
Zn2 N5 C34 C35 14.0(12) . . . . ?
Zn2 N5 C34 C33 -168.0(6) . . . . ?
Zn2 N6 C36 C35 -11.6(14) . . . . ?
Zn2 N6 C36 C37 168.5(6) . . . . ?
Zn2 N6 C39 C40 6.0(15) . . . . ?
Zn2 N6 C39 C38 -168.2(6) . . . . ?
Zn2 N7 C44 C45 10.3(10) . . . . ?
Zn2 N7 C44 C43 -167.9(5) . . . . ?
Zn2 N7 C41 C40 -11.2(12) . . . . ?
Zn2 N7 C41 C42 167.5(5) . . . . ?
N330 C390 C391 C392 0.00(3) . . . . ?
N340 C414 C413 C412 -0.1(3) . . . . ?
N340 C410 C411 C412 0.1(4) . . . . ?
N300 C300 C301 C302 0.0(3) . . . . ?
N300 C304 C303 C302 -0.1(4) . . . . ?
N16 C88 C87 C86 6.6(12) . . . . ?
N16 C88 C87 C614 -167.5(6) . . . . ?
N16 C88 C89 C90 1.2(8) . . . . ?
N16 C91 C90 C89 0.3(8) . . . . ?
N310 C330 C331 C332 -1.3(9) . . . . ?
N310 C334 C333 C332 0.9(3) . . . . ?
N3 C16 C17 C18 0.9(9) . . . . ?
N3 C19 C18 C17 -1.7(9) . . . . ?
N3 C19 C20 C21 4.8(13) . . . . ?
N3 C19 C20 C210 -177.2(7) . . . . ?
N2 C24 C23 C22 1.6(8) . . . . ?
N2 C21 C20 C19 -0.9(13) . . . . ?
N2 C21 C20 C210 -178.9(7) . . . . ?
N2 C21 C22 C23 3.6(9) . . . . ?
N1 C26 C102 C28 2.8(8) . . . . ?
N1 C29 C28 C102 0.7(8) . . . . ?
N9 C51 C52 C53 2.2(8) . . . . ?
N9 C51 C50 C51 -11.1(15) . . . 10_655 ?
N9 C51 C50 C220 171.1(7) . . . . ?
N14 C81 C1 C79 -1.1(9) . . . . ?
N14 C78 C79 C1 -0.6(10) . . . . ?
N4 C11 C10 C29 2.2(12) . . . . ?
N4 C11 C10 C200 -177.5(7) . . . . ?
N8 C46 C45 C44 -7.5(11) . . . . ?
N8 C46 C45 C606 164.7(6) . . . . ?
N8 C46 C47 C48 0.0(8) . . . . ?
N8 C49 C30 C280 -178.9(7) . . . . ?
N8 C49 C30 C31 0.5(12) . . . . ?
N15 C83 C84 C85 0.7(9) . . . . ?
N15 C86 C85 C84 -0.8(9) . . . . ?
N10 C56 C57 C58 -2.4(8) . . . . ?
N10 C59 C58 C57 -1.8(9) . . . . ?
N13 C73 C74 C75 1.9(9) . . . . ?
N13 C76 C75 C74 -0.2(9) . . . . ?
N11 C65 C64 C63 -2.7(12) . . . . ?
N11 C62 C63 C64 2.5(13) . . . . ?
N5 C31 C32 C33 -1.1(10) . . . . ?
N5 C34 C33 C32 0.6(11) . . . . ?
N6 C36 C35 C34 -2.2(17) . . . . ?
N6 C36 C35 C604 172.0(9) . . . . ?
N6 C36 C37 C38 -1.3(12) . . . . ?
N6 C39 C40 C41 2.3(16) . . . . ?
N6 C39 C40 C290 -177.2(9) . . . . ?
N6 C39 C38 C37 1.4(12) . . . . ?
N12 C67 C68 C69 4.6(11) . . . . ?
N12 C70 C69 C68 0.5(12) . . . . ?
C88 N16 C91 C72 -174.7(7) . . . . ?
C88 N16 C91 C90 0.5(7) . . . . ?
C88 C87 C86 N15 -10.2(11) . . . . ?
C88 C87 C86 C85 169.9(7) . . . . ?
C88 C89 C90 C91 -0.9(9) . . . . ?
C80 C373 C372 C371 179.8(9) . . . . ?
C403 C404 C405 C400 0.0 . . . . ?
C404 C403 C402 C401 0.0 . . . . ?
C404 C403 C381 C80 113.7(10) . . . . ?
C404 C403 C381 C80 -67.2(13) . . . 2_655 ?
C404 C405 C400 C401 0.0 . . . . ?
C404 C405 C400 C392 -174.5(9) . . . . ?
C405 C400 C401 C402 0.0 . . . . ?
C405 C400 C392 C391 62.8(9) . . . 12_665 ?
C405 C400 C392 C391 -114.6(6) . . . . ?
C400 C401 C402 C403 0.0 . . . . ?
C400 C392 C391 C390 178.0(7) . . . . ?
C401 C400 C392 C391 -111.8(6) . . . 12_665 ?
C401 C400 C392 C391 70.8(7) . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C402 C403 C381 C80 112.2(11) . . . 2_655 ?
C402 C403 C381 C80 -66.9(12) . . . . ?
C25 C26 C102 C28 -177.6(6) . . . . ?
C25 C24 C23 C22 177.4(7) . . . . ?
C46 N8 C49 C48 -2.0(8) . . . . ?
C46 N8 C49 C30 175.7(7) . . . . ?
C46 C45 C44 N7 6.0(12) . . . . ?
C46 C45 C44 C43 -176.0(7) . . . . ?
C320 C320 C313 C312 87.3(6) 12_665 . . . ?
C320 C320 C313 C312 -92.3(6) 11_565 . . . ?
C320 C320 C313 C314 89.5(6) 11_565 . . . ?
C320 C320 C313 C314 -90.9(6) 12_665 . . . ?
C320 C313 C314 C315 178.3(7) . . . . ?
N7 C44 C43 C42 -0.7(9) . . . . ?
N7 C41 C40 C39 0.3(14) . . . . ?
N7 C41 C40 C290 179.8(8) . . . . ?
N7 C41 C42 C43 1.1(10) . . . . ?
C350 C350 C343 C344 -90.3(5) 10_655 . . . ?
C350 C350 C343 C344 89.1(6) 11_565 . . . ?
C350 C350 C343 C342 91.0(6) 10_655 . . . ?
C350 C350 C343 C342 -89.6(6) 11_565 . . . ?
C350 C343 C342 C341 178.7(6) . . . . ?
C430 C430 C423 C424 -88.3(6) 11_565 . . . ?
C430 C430 C423 C424 91.3(6) 12_665 . . . ?
C430 C430 C423 C422 -88.0(6) 12_665 . . . ?
C430 C430 C423 C422 92.4(6) 11_565 . . . ?
C430 C423 C424 C425 -179.4(7) . . . . ?
C430 C423 C422 C421 179.4(7) . . . . ?
C370 C375 C374 C373 0.0 . . . . ?
C370 C362 C361 C360 177.7(7) . . . . ?
C375 C370 C371 C372 0.0 . . . . ?
C375 C370 C362 C361 109.6(6) . . . 10_655 ?
C375 C370 C362 C361 -67.6(8) . . . . ?
C375 C374 C373 C80 -179.8(9) . . . . ?
C375 C374 C373 C372 0.0 . . . . ?
C374 C373 C372 C371 0.0 . . . . ?
C373 C80 C381 C80 -178.4(7) . . . 2_655 ?
C373 C80 C381 C403 0.7(16) . . . . ?
C373 C372 C371 C370 0.0 . . . . ?
C371 C370 C375 C374 0.0 . . . . ?
C371 C370 C362 C361 -67.7(8) . . . 10_655 ?
C371 C370 C362 C361 115.1(5) . . . . ?
C45 C46 C47 C48 175.8(7) . . . . ?
C45 C44 C43 C42 -178.9(7) . . . . ?
C26 N1 C29 C10 -176.3(6) . . . . ?
C26 N1 C29 C28 1.0(7) . . . . ?
C26 C25 C24 N2 -9.6(11) . . . . ?
C26 C25 C24 C23 175.3(7) . . . . ?
C26 C25 C602 C603 66(5) . . . . ?
C26 C102 C28 C29 -2.0(8) . . . . ?
C381 C80 C373 C374 -112.8(10) 3_665 . . . ?
C381 C80 C373 C374 67.6(12) . . . . ?
C381 C80 C373 C372 -112.2(10) . . . . ?
C381 C80 C373 C372 67.4(12) 3_665 . . . ?
C381 C80 C381 C80 2(2) 3_665 . . 2_655 ?
C381 C80 C381 C403 -178.9(7) 3_665 . . . ?
C381 C403 C404 C405 179.4(9) . . . . ?
C381 C403 C402 C401 -179.4(9) . . . . ?
C51 N9 C54 C55 173.8(6) . . . . ?
C51 N9 C54 C53 -2.4(7) . . . . ?
C51 C52 C53 C54 -3.5(8) . . . . ?
C51 C50 C220 C223 89.0(8) . . . . ?
C51 C50 C220 C223 -89.0(7) 10_655 . . . ?
C51 C50 C220 C221 91.0(7) 10_655 . . . ?
C51 C50 C220 C221 -91.0(8) . . . . ?
C87 C88 C89 C90 -179.2(7) . . . . ?
C87 C86 C85 C84 179.1(7) . . . . ?
C24 N2 C21 C20 179.4(7) . . . . ?
C24 N2 C21 C22 -2.5(8) . . . . ?
C24 C25 C26 N1 4.2(11) . . . . ?
C24 C25 C26 C102 -175.3(7) . . . . ?
C24 C25 C602 C603 -110(5) . . . . ?
C24 C23 C22 C21 -3.0(9) . . . . ?
C310 C311 C312 C313 0.0 . . . . ?
C310 C302 C303 C304 -177.5(8) . . . . ?
C310 C302 C301 C300 177.5(8) . . . . ?
C311 C310 C315 C314 0.0 . . . . ?
C311 C310 C302 C303 -131.3(7) . . . . ?
C311 C310 C302 C301 51.6(9) . . . . ?
C311 C312 C313 C320 -178.2(7) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C310 0.0 . . . . ?
C315 C310 C311 C312 0.0 . . . . ?
C315 C310 C302 C303 50.1(9) . . . . ?
C315 C310 C302 C301 -127.1(7) . . . . ?
C82 C83 C84 C85 -176.5(7) . . . . ?
C82 C81 C1 C79 178.1(8) . . . . ?
C82 C270 C273 C1_20 -176.4(6) . . . . ?
C82 C270 C271 C1_10 176.4(6) . . . . ?
C48 C49 C30 C280 -1.5(11) . . . . ?
C48 C49 C30 C31 178.0(7) . . . . ?
C392 C400 C401 C402 174.6(9) . . . . ?
C390 N330 C390 C391 0.00(7) 12_665 . . . ?
C391 C392 C391 C390 0.00(2) 12_665 . . . ?
C15 C16 C17 C18 -178.6(8) . . . . ?
C55 C56 C57 C58 172.0(7) . . . . ?
C60 C59 C58 C57 176.8(8) . . . . ?
C60 C230 C231 C1_18 180.000(9) . . . . ?
C60 C230 C233 C1_16 180.000(7) . . . . ?
C12 C11 C10 C29 -178.6(7) . . . . ?
C12 C11 C10 C200 1.7(11) . . . . ?
C12 C13 C14 N4 -0.3(9) . . . . ?
C12 C13 C14 C15 178.5(8) . . . . ?
C52 C51 C50 C51 169.1(6) . . . 10_655 ?
C52 C51 C50 C220 -8.7(13) . . . . ?
C52 C53 C54 N9 3.8(8) . . . . ?
C52 C53 C54 C55 -172.3(7) . . . . ?
C602 C25 C26 N1 -170.7(6) . . . . ?
C602 C25 C26 C102 9.8(10) . . . . ?
C602 C25 C24 N2 165.3(6) . . . . ?
C602 C25 C24 C23 -9.9(10) . . . . ?
C11 N4 C14 C15 -177.8(7) . . . . ?
C11 N4 C14 C13 1.0(8) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C11 C10 C29 N1 0.9(11) . . . . ?
C11 C10 C29 C28 -176.1(7) . . . . ?
C11 C10 C200 C203 -118.9(9) . . . . ?
C11 C10 C200 C201 62.6(10) . . . . ?
C16 N3 C19 C18 2.2(8) . . . . ?
C16 N3 C19 C20 -178.4(7) . . . . ?
C16 C15 C14 N4 -6.1(13) . . . . ?
C16 C15 C14 C13 175.3(8) . . . . ?
C83 N15 C86 C87 -178.7(6) . . . . ?
C83 N15 C86 C85 1.2(8) . . . . ?
C83 C82 C81 N14 2.4(12) . . . . ?
C83 C82 C81 C1 -176.7(7) . . . . ?
C83 C82 C270 C273 -118.7(6) . . . . ?
C83 C82 C270 C271 65.0(8) . . . . ?
C83 C84 C85 C86 0.0(9) . . . . ?
C423 C424 C425 C420 0.0(4) . . . . ?
C56 N10 C59 C60 -178.3(8) . . . . ?
C56 N10 C59 C58 0.2(8) . . . . ?
C56 C55 C54 N9 -10.4(11) . . . . ?
C56 C55 C54 C53 165.2(7) . . . . ?
C223 C220 C221 C1_3 0.000(9) . . . . ?
C223 C1_2 C2_2 C3_2 180.000(6) . . . . ?
C223 C1_2 C2_2 C4_2 59.9(4) . . . . ?
C223 C1_2 C2_2 C4_2 -59.9(4) . . . 10_655 ?
C77 C76 C75 C74 -179.7(8) . . . . ?
C77 C78 C79 C1 -179.9(8) . . . . ?
C72 C73 C74 C75 -177.8(7) . . . . ?
C72 C91 C90 C89 175.5(7) . . . . ?
C72 C260 C263 C1_17 -178.2(7) . . . . ?
C50 C51 C52 C53 -178.0(8) . . . . ?
C50 C220 C221 C1_3 180.000(4) . . . . ?
C86 N15 C83 C82 176.0(7) . . . . ?
C86 N15 C83 C84 -1.2(8) . . . . ?
C81 N14 C78 C77 179.2(7) . . . . ?
C81 N14 C78 C79 -0.1(8) . . . . ?
C81 C82 C83 N15 2.7(12) . . . . ?
C81 C82 C83 C84 179.4(7) . . . . ?
C81 C82 C270 C273 60.4(8) . . . . ?
C81 C82 C270 C271 -116.0(7) . . . . ?
C81 C1 C79 C78 1.0(10) . . . . ?
C362 C370 C375 C374 -177.3(9) . . . . ?
C362 C370 C371 C372 177.4(9) . . . . ?
C362 C361 C360 N320 0.00(3) . . . . ?
C361 C362 C361 C360 0.00(2) 10_655 . . . ?
C360 N320 C360 C361 0.00(7) 10_655 . . . ?
C10 C29 C28 C102 178.0(7) . . . . ?
C10 C200 C203 C1_7 -179.4(8) . . . . ?
C10 C200 C201 C1_14 179.0(9) . . . . ?
C66 C67 C68 C69 -172.9(9) . . . . ?
C66 C65 C64 C63 176.0(10) . . . . ?
C49 N8 C46 C45 -174.7(7) . . . . ?
C49 N8 C46 C47 1.3(8) . . . . ?
C49 C48 C47 C46 -1.1(8) . . . . ?
C49 C30 C280 C283 -61.4(8) . . . . ?
C49 C30 C280 C281 116.9(7) . . . . ?
C49 C30 C31 N5 1.0(13) . . . . ?
C49 C30 C31 C32 -178.2(8) . . . . ?
C73 N13 C76 C77 -179.2(7) . . . . ?
C73 N13 C76 C75 1.4(8) . . . . ?
C73 C72 C91 N16 -0.2(12) . . . . ?
C73 C72 C91 C90 -174.5(7) . . . . ?
C73 C72 C260 C261 -115.4(6) . . . . ?
C73 C72 C260 C263 63.0(8) . . . . ?
C59 N10 C56 C55 -173.0(7) . . . . ?
C59 N10 C56 C57 1.3(8) . . . . ?
C59 C60 C59 N10 1.3(16) 10_655 . . . ?
C59 C60 C59 C58 -177.1(6) 10_655 . . . ?
C59 C60 C230 C231 93.6(8) 10_655 . . . ?
C59 C60 C230 C231 -93.6(8) . . . . ?
C59 C60 C230 C233 -86.4(8) 10_655 . . . ?
C59 C60 C230 C233 86.4(8) . . . . ?
C59 C58 C57 C56 2.4(8) . . . . ?
C47 C46 C45 C44 177.2(7) . . . . ?
C47 C46 C45 C606 -10.6(10) . . . . ?
C47 C48 C49 N8 2.0(8) . . . . ?
C47 C48 C49 C30 -175.8(7) . . . . ?
C54 N9 C51 C52 0.1(7) . . . . ?
C54 N9 C51 C50 -179.7(7) . . . . ?
C54 C55 C56 N10 12.9(11) . . . . ?
C54 C55 C56 C57 -160.7(7) . . . . ?
C302 C310 C311 C312 -178.6(7) . . . . ?
C302 C310 C315 C314 178.6(8) . . . . ?
C67 N12 C70 C71 177.6(11) . . . . ?
C67 N12 C70 C69 2.2(10) . . . . ?
C67 C66 C65 N11 9.6(13) . . . . ?
C67 C66 C65 C64 -168.9(9) . . . . ?
C67 C68 C69 C70 -3.0(12) . . . . ?
C91 N16 C88 C87 179.4(7) . . . . ?
C91 N16 C88 C89 -1.0(7) . . . . ?
C91 C72 C73 N13 -1.4(12) . . . . ?
C91 C72 C73 C74 178.2(7) . . . . ?
C91 C72 C260 C261 63.8(8) . . . . ?
C91 C72 C260 C263 -117.9(7) . . . . ?
C29 N1 C26 C25 178.1(6) . . . . ?
C29 N1 C26 C102 -2.3(7) . . . . ?
C29 C10 C200 C203 61.4(10) . . . . ?
C29 C10 C200 C201 -117.1(9) . . . . ?
C412 C420 C421 C422 177.4(8) . . . . ?
C412 C420 C425 C424 -177.3(8) . . . . ?
C76 N13 C73 C72 177.7(7) . . . . ?
C76 N13 C73 C74 -2.0(8) . . . . ?
C76 C77 C78 N14 2.0(12) . . . . ?
C76 C77 C78 C79 -178.8(8) . . . . ?
C76 C75 C74 C73 -1.0(9) . . . . ?
C78 N14 C81 C82 -178.5(7) . . . . ?
C78 N14 C81 C1 0.8(8) . . . . ?
C78 C77 C76 N13 -2.5(12) . . . . ?
C78 C77 C76 C75 176.9(8) . . . . ?
C65 N11 C62 C61 -177.1(9) . . . . ?
C65 N11 C62 C63 -4.0(10) . . . . ?
C65 C66 C67 N12 -7.7(13) . . . . ?
C65 C66 C67 C68 169.5(9) . . . . ?
C65 C64 C63 C62 0.1(13) . . . . ?
C44 N7 C41 C40 179.8(8) . . . . ?
C44 N7 C41 C42 -1.5(9) . . . . ?
C44 C43 C42 C41 -0.2(9) . . . . ?
C220 C223 C1_2 C222 0.000(5) . . . . ?
C220 C223 C1_2 C2_2 180.000(5) . . . . ?
C220 C221 C1_3 C222 0.000(11) . . . . ?
C220 C221 C1_3 C2_3 180.000(6) . . . . ?
C261 C260 C263 C1_17 0.2(6) . . . . ?
C261 C1_11 C2_11 C3_11 -75.0(8) . . . . ?
C261 C1_11 C2_11 C4_11 166.2(6) . . . . ?
C261 C1_11 C2_11 C5_11 47.0(9) . . . . ?
C420 C412 C413 C414 -175.4(9) . . . . ?
C420 C412 C411 C410 175.3(9) . . . . ?
C420 C421 C422 C423 0.0(3) . . . . ?
C606 C45 C44 N7 -165.9(7) . . . . ?
C606 C45 C44 C43 12.1(11) . . . . ?
C260 C72 C73 N13 177.7(7) . . . . ?
C260 C72 C73 C74 -2.7(11) . . . . ?
C260 C72 C91 N16 -179.3(6) . . . . ?
C260 C72 C91 C90 6.4(11) . . . . ?
C260 C261 C1_11 C262 0.0(3) . . . . ?
C260 C261 C1_11 C2_11 177.0(6) . . . . ?
C260 C263 C1_17 C262 -0.2(8) . . . . ?
C260 C263 C1_17 C2_17 179.4(9) . . . . ?
C283 C280 C281 C1_4 -0.4(6) . . . . ?
C283 C1_8 C2_8 C3_8 -6.3(9) . . . . ?
C283 C1_8 C2_8 C4_8 -125.4(7) . . . . ?
C283 C1_8 C2_8 C5_8 114.1(8) . . . . ?
C30 C280 C281 C1_4 -178.6(7) . . . . ?
C30 C31 C32 C33 178.2(8) . . . . ?
C280 C283 C1_8 C282 0.1(3) . . . . ?
C280 C283 C1_8 C2_8 -176.3(6) . . . . ?
C280 C30 C31 N5 -179.6(7) . . . . ?
C280 C30 C31 C32 1.3(12) . . . . ?
C280 C281 C1_4 C282 0.3(8) . . . . ?
C280 C281 C1_4 C2_4 -176.1(8) . . . . ?
C222 C1_2 C2_2 C3_2 0.000(4) . . . . ?
C222 C1_2 C2_2 C4_2 120.1(4) . . . 10_655 ?
C222 C1_2 C2_2 C4_2 -120.1(4) . . . . ?
C222 C1_3 C2_3 C3_3 0.000(6) . . . . ?
C222 C1_3 C2_3 C4_3 -119.0(5) . . . . ?
C222 C1_3 C2_3 C4_3 119.0(5) . . . 10_655 ?
C21 N2 C24 C25 -175.2(7) . . . . ?
C21 N2 C24 C23 0.6(7) . . . . ?
C21 C20 C210 C213 -122.1(7) . . . . ?
C21 C20 C210 C211 59.6(9) . . . . ?
C332 C340 C345 C344 -179.7(7) . . . . ?
C36 N6 C39 C40 172.0(10) . . . . ?
C36 N6 C39 C38 -2.2(11) . . . . ?
C36 C35 C34 N5 0.9(16) . . . . ?
C36 C35 C34 C33 -176.5(10) . . . . ?
C19 N3 C16 C15 177.7(7) . . . . ?
C19 N3 C16 C17 -1.8(8) . . . . ?
C19 C18 C17 C16 0.5(9) . . . . ?
C19 C20 C210 C213 59.8(8) . . . . ?
C19 C20 C210 C211 -118.5(7) . . . . ?
C61 C62 C63 C64 175.4(11) . . . . ?
C61 C240 C241 C1_5 180.000(4) . . . . ?
C61 C240 C243 C1_6 180.000(4) . . . . ?
C200 C10 C29 N1 -179.4(7) . . . . ?
C200 C10 C29 C28 3.6(11) . . . . ?
C200 C203 C1_7 C202 0.2(12) . . . . ?
C200 C203 C1_7 C2_7 178.1(7) . . . . ?
C200 C201 C1_14 C202 0.6(15) . . . . ?
C200 C201 C1_14 C2_14 176.8(9) . . . . ?
C13 C12 C11 N4 1.1(9) . . . . ?
C13 C12 C11 C10 -178.2(7) . . . . ?
C230 C60 C59 N10 -170.7(7) . . . . ?
C230 C60 C59 C58 10.9(13) . . . . ?
C230 C231 C1_18 C232 0.000(10) . . . . ?
C230 C231 C1_18 C2_18 180.000(7) . . . . ?
C230 C233 C1_16 C232 0.000(7) . . . . ?
C230 C233 C1_16 C2_16 -177.2(9) . . . . ?
C221 C1_3 C2_3 C3_3 180.000(4) . . . . ?
C221 C1_3 C2_3 C4_3 61.0(4) . . . . ?
C221 C1_3 C2_3 C4_3 -61.0(5) . . . 10_655 ?
C62 N11 C65 C66 -174.7(8) . . . . ?
C62 N11 C65 C64 4.1(9) . . . . ?
C62 C61 C62 N11 -0.6(19) 12_665 . . . ?
C62 C61 C62 C63 -172.4(8) 12_665 . . . ?
C62 C61 C240 C241 92.3(9) 12_665 . . . ?
C62 C61 C240 C241 -92.3(9) . . . . ?
C62 C61 C240 C243 -87.7(9) 12_665 . . . ?
C62 C61 C240 C243 87.7(9) . . . . ?
C242 C1_5 C2_5 C3_5 0.000(3) . . . . ?
C242 C1_5 C2_5 C4_5 120.8(5) . . . 12_665 ?
C242 C1_5 C2_5 C4_5 -120.8(5) . . . . ?
C242 C1_6 C2_6 C3_6 -61.6(6) . . . . ?
C242 C1_6 C2_6 C3_6 61.6(6) . . . 12_665 ?
C242 C1_6 C2_6 C4_6 180.000(2) . . . . ?
C89 C88 C87 C86 -172.9(7) . . . . ?
C89 C88 C87 C614 13.0(11) . . . . ?
C614 C87 C86 N15 163.8(6) . . . . ?
C614 C87 C86 C85 -16.1(11) . . . . ?
C18 C19 C20 C21 -175.9(8) . . . . ?
C18 C19 C20 C210 2.1(12) . . . . ?
C14 N4 C11 C12 -1.3(8) . . . . ?
C14 N4 C11 C10 178.0(7) . . . . ?
C14 C15 C16 N3 1.4(13) . . . . ?
C14 C15 C16 C17 -179.2(8) . . . . ?
C35 C36 C37 C38 178.8(10) . . . . ?
C35 C34 C33 C32 178.4(9) . . . . ?
C20 C21 C22 C23 -178.3(8) . . . . ?
C20 C19 C18 C17 178.8(8) . . . . ?
C20 C210 C213 C1_1 -178.3(6) . . . . ?
C20 C210 C211 C1_15 178.2(6) . . . . ?
C293 C290 C291 C1_9 0.0(3) . . . . ?
C293 C1_19 C2_19 C3_19 -160.4(11) . . . . ?
C293 C1_19 C2_19 C4_19 74.5(14) . . . . ?
C293 C1_19 C2_19 C5_19 -47.8(15) . . . . ?
C240 C61 C62 N11 -175.5(9) . . . . ?
C240 C61 C62 C63 12.7(16) . . . . ?
C240 C241 C1_5 C242 0.000(5) . . . . ?
C240 C241 C1_5 C2_5 180.000(4) . . . . ?
C240 C243 C1_6 C242 0.000(6) . . . . ?
C240 C243 C1_6 C2_6 180.000(3) . . . . ?
C241 C240 C243 C1_6 0.000(5) . . . . ?
C241 C1_5 C2_5 C3_5 180.000(3) . . . . ?
C241 C1_5 C2_5 C4_5 59.2(5) . . . . ?
C241 C1_5 C2_5 C4_5 -59.2(5) . . . 12_665 ?
C270 C82 C83 N15 -178.4(6) . . . . ?
C270 C82 C83 C84 -1.6(11) . . . . ?
C270 C82 C81 N14 -176.6(7) . . . . ?
C270 C82 C81 C1 4.3(11) . . . . ?
C270 C273 C1_20 C272 0.1(6) . . . . ?
C270 C273 C1_20 C2_20 -176.1(7) . . . . ?
C270 C271 C1_10 C272 -0.3(6) . . . . ?
C270 C271 C1_10 C2_10 178.8(8) . . . . ?
C231 C230 C233 C1_16 0.000(5) . . . . ?
C231 C1_18 C2_18 C3_18 180.000(6) . . . . ?
C231 C1_18 C2_18 C4_18 61.9(5) . . . . ?
C231 C1_18 C2_18 C4_18 -61.9(5) . . . 10_655 ?
C203 C200 C201 C1_14 0.5(13) . . . . ?
C203 C1_7 C2_7 C3_7 158.1(8) . . . . ?
C203 C1_7 C2_7 C4_7 37.4(11) . . . . ?
C203 C1_7 C2_7 C5_7 -79.8(10) . . . . ?
C31 N5 C34 C35 -179.2(9) . . . . ?
C31 N5 C34 C33 -1.2(9) . . . . ?
C31 C30 C280 C283 119.1(7) . . . . ?
C31 C30 C280 C281 -62.6(9) . . . . ?
C611 C55 C56 N10 -167.2(7) . . . . ?
C611 C55 C56 C57 19.2(10) . . . . ?
C611 C55 C54 N9 169.7(6) . . . . ?
C611 C55 C54 C53 -14.6(10) . . . . ?
C233 C230 C231 C1_18 0.000(7) . . . . ?
C233 C1_16 C2_16 C3_16 -86.7(13) . . . . ?
C233 C1_16 C2_16 C4_16 153.0(10) . . . . ?
C233 C1_16 C2_16 C5_16 28.5(17) . . . . ?
C243 C240 C241 C1_5 0.000(5) . . . . ?
C243 C1_6 C2_6 C3_6 -118.4(6) . . . 12_665 ?
C243 C1_6 C2_6 C3_6 118.4(6) . . . . ?
C243 C1_6 C2_6 C4_6 0.000(3) . . . . ?
C71 C250 C251 C1_13 180.000(5) . . . . ?
C71 C250 C253 C1_12 180.000(5) . . . . ?
C71 C70 C69 C68 -174.8(12) . . . . ?
C273 C270 C271 C1_10 0.0(3) . . . . ?
C273 C1_20 C2_20 C3_20 19.7(12) . . . . ?
C273 C1_20 C2_20 C4_20 -105.8(9) . . . . ?
C273 C1_20 C2_20 C5_20 136.0(9) . . . . ?
C41 N7 C44 C45 179.6(7) . . . . ?
C41 N7 C44 C43 1.3(8) . . . . ?
C41 C40 C290 C293 -62.0(10) . . . . ?
C41 C40 C290 C291 118.6(8) . . . . ?
C250 C71 C70 N12 171.6(11) . . . . ?
C250 C71 C70 C69 -14(2) . . . . ?
C250 C251 C1_13 C252 0.000(7) . . . . ?
C250 C251 C1_13 C2_13 171.0(8) . . . . ?
C250 C253 C1_12 C252 0.000(5) . . . . ?
C250 C253 C1_12 C2_12 178.3(13) . . . . ?
C251 C250 C253 C1_12 0.000(5) . . . . ?
C251 C1_13 C2_13 C3_13 -56.2(18) . . . . ?
C251 C1_13 C2_13 C4_13 -176.1(11) . . . . ?
C251 C1_13 C2_13 C5_13 65.2(18) . . . . ?
C252 C1_12 C2_12 C3_12 -105.0(15) . . . . ?
C252 C1_12 C2_12 C4_12 130.0(15) . . . . ?
C252 C1_12 C2_12 C5_12 11.7(18) . . . . ?
C252 C1_13 C2_13 C3_13 114.6(15) . . . . ?
C252 C1_13 C2_13 C4_13 -5.2(16) . . . . ?
C252 C1_13 C2_13 C5_13 -123.9(15) . . . . ?
C253 C250 C251 C1_13 0.000(6) . . . . ?
C253 C1_12 C2_12 C3_12 76.5(19) . . . . ?
C253 C1_12 C2_12 C4_12 -48(2) . . . . ?
C253 C1_12 C2_12 C5_12 -166.7(10) . . . . ?
C281 C1_4 C2_4 C3_4 -157.9(11) . . . . ?
C281 C1_4 C2_4 C4_4 82.0(12) . . . . ?
C281 C1_4 C2_4 C5_4 -36.5(15) . . . . ?
C70 N12 C67 C66 173.6(8) . . . . ?
C70 N12 C67 C68 -4.0(9) . . . . ?
C70 C71 C250 C251 -92.1(12) 12_665 . . . ?
C70 C71 C250 C251 92.1(12) . . . . ?
C70 C71 C250 C253 -87.9(12) . . . . ?
C70 C71 C250 C253 87.9(12) 12_665 . . . ?
C70 C71 C70 N12 -4(2) 12_665 . . . ?
C70 C71 C70 C69 170.7(10) 12_665 . . . ?
C232 C1_16 C2_16 C3_16 96.2(12) . . . . ?
C232 C1_16 C2_16 C4_16 -24.1(16) . . . . ?
C232 C1_16 C2_16 C5_16 -148.6(11) . . . . ?
C232 C1_18 C2_18 C3_18 0.000(8) . . . . ?
C232 C1_18 C2_18 C4_18 -118.1(5) . . . . ?
C232 C1_18 C2_18 C4_18 118.1(5) . . . 10_655 ?
C210 C213 C1_1 C212 0.00(3) . . . . ?
C210 C213 C1_1 C2_1 178.3(6) . . . . ?
C210 C211 C1_15 C2_15 176.2(9) . . . . ?
C22 C21 C20 C19 -178.6(8) . . . . ?
C22 C21 C20 C210 3.4(12) . . . . ?
C34 N5 C31 C30 -177.8(8) . . . . ?
C34 N5 C31 C32 1.5(9) . . . . ?
C34 C33 C32 C31 0.2(11) . . . . ?
C600 C15 C16 N3 -170.7(7) . . . . ?
C600 C15 C16 C17 8.7(12) . . . . ?
C600 C15 C14 N4 166.1(7) . . . . ?
C600 C15 C14 C13 -12.5(12) . . . . ?
C201 C200 C203 C1_7 -0.8(13) . . . . ?
C201 C1_14 C2_14 C3_14 -1.7(15) . . . . ?
C201 C1_14 C2_14 C4_14 -113.2(14) . . . . ?
C201 C1_14 C2_14 C5_14 117.3(13) . . . . ?
C263 C1_17 C2_17 C3_17 38.2(15) . . . . ?
C263 C1_17 C2_17 C4_17 -77.1(14) . . . . ?
C263 C1_17 C2_17 C5_17 157.3(11) . . . . ?
C39 N6 C36 C35 -177.9(10) . . . . ?
C39 N6 C36 C37 2.2(11) . . . . ?
C39 C40 C290 C293 117.5(9) . . . . ?
C39 C40 C290 C291 -61.8(10) . . . . ?
C39 C38 C37 C36 0.0(12) . . . . ?
C612 C77 C76 N13 168.6(7) . . . . ?
C612 C77 C76 C75 -12.0(12) . . . . ?
C612 C77 C78 N14 -169.3(7) . . . . ?
C612 C77 C78 C79 9.9(12) . . . . ?
C604 C35 C34 N5 -173.5(8) . . . . ?
C604 C35 C34 C33 9.1(14) . . . . ?
C608 C66 C67 N12 167.7(7) . . . . ?
C608 C66 C67 C68 -15.1(12) . . . . ?
C608 C66 C65 N11 -165.9(8) . . . . ?
C608 C66 C65 C64 15.6(13) . . . . ?
C40 C41 C42 C43 179.8(8) . . . . ?
C40 C39 C38 C37 -173.3(10) . . . . ?
C40 C290 C291 C1_9 179.3(7) . . . . ?
C42 C41 C40 C39 -178.3(9) . . . . ?
C42 C41 C40 C290 1.3(13) . . . . ?
C271 C270 C273 C1_20 0.1(3) . . . . ?
C271 C1_10 C2_10 C3_10 -17.8(15) . . . . ?
C271 C1_10 C2_10 C4_10 -139.5(11) . . . . ?
C271 C1_10 C2_10 C5_10 107.6(12) . . . . ?
C213 C1_1 C2_1 C3_1 5.5(11) . . . . ?
C213 C1_1 C2_1 C4_1 -110.3(10) . . . . ?
C213 C1_1 C2_1 C5_1 121.9(10) . . . . ?
C290 C293 C1_19 C292 -0.2(8) . . . . ?
C290 C293 C1_19 C2_19 177.8(9) . . . . ?
C290 C291 C1_9 C292 0.1(3) . . . . ?
C290 C291 C1_9 C2_9 -177.0(8) . . . . ?
C211 C1_15 C2_15 C3_15 8.1(16) . . . . ?
C211 C1_15 C2_15 C4_15 -111.4(12) . . . . ?
C211 C1_15 C2_15 C5_15 127.4(12) . . . . ?
C291 C1_9 C2_9 C3_9 102.0(11) . . . . ?
C291 C1_9 C2_9 C4_9 -15.8(13) . . . . ?
C291 C1_9 C2_9 C5_9 -134.6(10) . . . . ?
C202 C1_7 C2_7 C3_7 -24.2(11) . . . . ?
C202 C1_7 C2_7 C4_7 -144.9(9) . . . . ?
C202 C1_7 C2_7 C5_7 97.9(10) . . . . ?
C202 C1_14 C2_14 C3_14 174.3(11) . . . . ?
C202 C1_14 C2_14 C4_14 62.8(15) . . . . ?
C202 C1_14 C2_14 C5_14 -66.7(16) . . . . ?
C300 N300 C304 C303 0.1(3) . . . . ?
C38 C39 C40 C41 175.9(9) . . . . ?
C38 C39 C40 C290 -3.6(14) . . . . ?
C262 C1_11 C2_11 C3_11 101.7(8) . . . . ?
C262 C1_11 C2_11 C4_11 -17.1(10) . . . . ?
C262 C1_11 C2_11 C5_11 -136.3(8) . . . . ?
C262 C1_17 C2_17 C3_17 -142.3(12) . . . . ?
C262 C1_17 C2_17 C4_17 102.5(13) . . . . ?
C262 C1_17 C2_17 C5_17 -23.2(16) . . . . ?
C37 C36 C35 C34 177.7(10) . . . . ?
C37 C36 C35 C604 -8.1(16) . . . . ?
C282 C1_4 C2_4 C3_4 25.7(14) . . . . ?
C282 C1_4 C2_4 C4_4 -94.3(12) . . . . ?
C282 C1_4 C2_4 C5_4 147.2(11) . . . . ?
C282 C1_8 C2_8 C3_8 177.4(6) . . . . ?
C282 C1_8 C2_8 C4_8 58.4(9) . . . . ?
C282 C1_8 C2_8 C5_8 -62.1(10) . . . . ?
C421 C420 C425 C424 0.0(3) . . . . ?
C272 C1_10 C2_10 C3_10 161.3(11) . . . . ?
C272 C1_10 C2_10 C4_10 39.6(13) . . . . ?
C272 C1_10 C2_10 C5_10 -73.3(13) . . . . ?
C272 C1_20 C2_20 C3_20 -156.6(9) . . . . ?
C272 C1_20 C2_20 C4_20 78.0(10) . . . . ?
C272 C1_20 C2_20 C5_20 -40.3(11) . . . . ?
C330 N310 C334 C333 -2.3(7) . . . . ?
C304 N300 C300 C301 0.0(2) . . . . ?
C212 C1_1 C2_1 C3_1 -176.5(8) . . . . ?
C212 C1_1 C2_1 C4_1 67.8(12) . . . . ?
C212 C1_1 C2_1 C5_1 -60.1(11) . . . . ?
C212 C1_15 C2_15 C3_15 -176.0(10) . . . . ?
C212 C1_15 C2_15 C4_15 64.5(13) . . . . ?
C212 C1_15 C2_15 C5_15 -56.8(16) . . . . ?
C292 C1_9 C2_9 C3_9 -75.2(12) . . . . ?
C292 C1_9 C2_9 C4_9 167.0(9) . . . . ?
C292 C1_9 C2_9 C5_9 48.2(12) . . . . ?
C292 C1_19 C2_19 C3_19 17.5(16) . . . . ?
C292 C1_19 C2_19 C4_19 -107.6(13) . . . . ?
C292 C1_19 C2_19 C5_19 130.2(13) . . . . ?
C414 N340 C410 C411 0.0(3) . . . . ?
C424 C423 C422 C421 0.0(3) . . . . ?
C303 C302 C301 C300 0.0(3) . . . . ?
C301 C302 C303 C304 0.1(4) . . . . ?
C331 C332 C340 C341 47.0(10) . . . . ?
C331 C332 C340 C345 -133.2(8) . . . . ?
C331 C332 C333 C334 0.3(3) . . . . ?
C334 N310 C330 C331 2.5(9) . . . . ?
C413 C412 C420 C421 -138.5(7) . . . . ?
C413 C412 C420 C425 38.8(10) . . . . ?
C413 C412 C411 C410 -0.1(4) . . . . ?
C344 C343 C342 C341 0.0 . . . . ?
C343 C344 C345 C340 0.0 . . . . ?
C343 C342 C341 C340 0.0 . . . . ?
C342 C341 C340 C332 179.7(7) . . . . ?
C342 C341 C340 C345 0.0 . . . . ?
C341 C340 C345 C344 0.0 . . . . ?
C340 C332 C331 C330 177.1(9) . . . . ?
C340 C332 C333 C334 -176.9(8) . . . . ?
C345 C344 C343 C350 -178.7(6) . . . . ?
C345 C344 C343 C342 0.0 . . . . ?
C333 C332 C331 C330 -0.1(7) . . . . ?
C333 C332 C340 C341 -136.2(7) . . . . ?
C333 C332 C340 C345 43.5(9) . . . . ?
C422 C423 C424 C425 0.0(3) . . . . ?
C411 C412 C420 C421 46.8(10) . . . . ?
C411 C412 C420 C425 -135.9(7) . . . . ?
C411 C412 C413 C414 0.1(3) . . . . ?
C1_1 C212 C1_15 C2_15 -176.0(10) . . . . ?
C1_2 C223 C220 C50 180.000(8) . . . . ?
C1_2 C223 C220 C221 0.000(6) . . . . ?
C1_2 C222 C1_3 C221 0.000(9) . . . . ?
C1_2 C222 C1_3 C2_3 180.000(4) . . . . ?
C1_3 C222 C1_2 C223 0.000(6) . . . . ?
C1_3 C222 C1_2 C2_2 180.000(5) . . . . ?
C1_4 C282 C1_8 C283 -0.1(6) . . . . ?
C1_4 C282 C1_8 C2_8 176.4(7) . . . . ?
C1_5 C242 C1_6 C243 0.000(5) . . . . ?
C1_5 C242 C1_6 C2_6 180.000(3) . . . . ?
C1_6 C242 C1_5 C241 0.000(5) . . . . ?
C1_6 C242 C1_5 C2_5 180.000(3) . . . . ?
C1_7 C202 C1_14 C201 -1.3(16) . . . . ?
C1_7 C202 C1_14 C2_14 -177.4(9) . . . . ?
C1_8 C283 C280 C30 178.4(6) . . . . ?
C1_8 C283 C280 C281 0.1(3) . . . . ?
C1_8 C282 C1_4 C281 -0.1(8) . . . . ?
C1_8 C282 C1_4 C2_4 176.4(8) . . . . ?
C1_9 C292 C1_19 C293 0.4(8) . . . . ?
C1_9 C292 C1_19 C2_19 -177.6(10) . . . . ?
C1_10 C272 C1_20 C273 -0.4(8) . . . . ?
C1_10 C272 C1_20 C2_20 176.2(7) . . . . ?
C1_11 C261 C260 C72 178.4(6) . . . . ?
C1_11 C261 C260 C263 0.0(3) . . . . ?
C1_11 C262 C1_17 C263 0.2(8) . . . . ?
C1_11 C262 C1_17 C2_17 -179.4(9) . . . . ?
C1_12 C252 C1_13 C251 0.000(6) . . . . ?
C1_12 C252 C1_13 C2_13 -171.1(8) . . . . ?
C1_13 C252 C1_12 C253 0.000(7) . . . . ?
C1_13 C252 C1_12 C2_12 -178.6(10) . . . . ?
C1_14 C202 C1_7 C203 1.0(14) . . . . ?
C1_14 C202 C1_7 C2_7 -176.9(9) . . . . ?
C1_15 C212 C1_1 C2_1 -178.1(7) . . . . ?
C1_16 C232 C1_18 C231 0.000(8) . . . . ?
C1_16 C232 C1_18 C2_18 180.000(4) . . . . ?
C1_17 C262 C1_11 C261 -0.1(6) . . . . ?
C1_17 C262 C1_11 C2_11 -176.9(7) . . . . ?
C1_18 C232 C1_16 C233 0.000(7) . . . . ?
C1_18 C232 C1_16 C2_16 177.1(9) . . . . ?
C1_19 C293 C290 C40 -179.3(8) . . . . ?
C1_19 C293 C290 C291 0.0(6) . . . . ?
C1_19 C292 C1_9 C291 -0.3(6) . . . . ?
C1_19 C292 C1_9 C2_9 177.0(8) . . . . ?
C1_20 C272 C1_10 C271 0.5(8) . . . . ?
C1_20 C272 C1_10 C2_10 -178.7(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.434 -0.342 -0.931 69228.2 16903.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

data_P6-IV
_database_code_depnum_ccdc_archive 'CCDC 2374896'
loop_
_audit_author_name
_audit_author_address
'Wojciech Stawski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT082_P6-IV               
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: Consequence of poor crystal quality (see response
to the level A alert).
;
_vrf_PLAT084_P6-IV               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.54 Report
RESPONSE: Consequence of poor data quality (see the answer to 
the other level A alert).
;
_vrf_PLAT341_P6-IV               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01762 Ang.  
RESPONSE: Consequence of poor crystal quality (see response
to the level A alert).
;
_vrf_THETM01_P6-IV               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted poorly, more than 30 data 
collections were done, including experiments using synchrotron
radiation and the best dataset was selected for solution and
refinement. Despite poor quality and low resolution
(no reflections beyond 0.95 Angstroem) the model
provides useful information regarding geometry, flexibility
and packing of these nanorings in the solid state.
;
# end Validation Reply Form

_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
w.stawski97@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C192 H174 N15 Zn3), C6 H4 Cl2'
_chemical_formula_sum            'C390 H352 Cl2 N30 Zn6'
_chemical_formula_weight         5922.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C700 H700 N60 Zn12 Cl12'
_chemical_oxdiff_usercomment     'triclinic polymorph'
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.6135(2)
_cell_length_b                   38.7108(3)
_cell_length_c                   39.1085(4)
_cell_angle_alpha                81.8780(10)
_cell_angle_beta                 80.2100(10)
_cell_angle_gamma                74.8970(10)
_cell_volume                     29535.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    151461
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      54.1250
_cell_measurement_theta_min      1.5490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6232
_exptl_crystal_preparation       'As described in the main text.'
_exptl_crystal_recrystallization_method 
'Vapour diffusion of methanol into o-DCB solution.'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            584195
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        54.521
_diffrn_reflns_theta_max         54.521
_diffrn_reflns_theta_min         1.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  70.00   0.50   12.00    --   52.77-104.00 -79.00  126
  2  ω     27.00  52.00   0.50   12.00    --   63.40-104.00 -79.00   50
  3  ω      7.00  32.00   0.50   12.00    --   22.00  94.00  48.94   50
  4  ω     13.00  39.00   0.50   12.00    --   22.00  88.00 -68.46   52
  5  ω     16.00  43.00   0.50   12.00    --   26.00  87.00 119.74   54
  6  ω     14.00  42.00   0.50   12.00    --   26.00  90.00-177.21   56
  7  ω     16.00  42.00   0.50   12.00    --   26.00  89.00-142.78   52
  8  ω     22.00  49.00   0.50   12.00    --   52.77 -94.00 150.00   54
  9  ω     22.00  68.00   0.50   12.00    --   52.77 -94.00   0.00   92
 10  ω      0.00  25.00   0.50   12.00    --   52.77 -30.00 -90.00   50
 11  ω      2.00  28.00   0.50   12.00    --   52.77 -30.00-120.00   52
 12  ω     10.00  65.00   0.50   12.00    --   52.77 -94.00 -30.00  110
 13  ω     53.00  93.00   0.50   12.00    --   52.77  77.00-150.00   80
 14  ω      1.00  27.00   0.50   12.00    --   52.77 -15.00-180.00   52
 15  ω     15.00  96.00   0.50   12.00    --   52.77   0.00  90.00  162
 16  ω      1.00  26.00   0.50   12.00    --   52.77 -15.00  90.00   50
 17  ω      2.00  38.00   0.50   12.00    --   52.77 -45.00 150.00   72
 18  ω     66.00  91.00   0.50   12.00    --   52.77  77.00 -30.00   50
 19  ω     64.00 100.00   0.50   12.00    --   52.77  45.00 120.00   72
 20  ω      1.00  26.00   0.50   12.00    --   52.77 -15.00 150.00   50
 21  ω     19.00  87.00   0.50   12.00    --   52.77-125.00  90.00  136
 22  ω     11.00  37.00   0.50   12.00    --   52.77 -30.00  30.00   52
 23  ω      1.00  26.00   0.50   12.00    --   52.77 -15.00-120.00   50
 24  ω      4.00  48.00   0.50   12.00    --   52.77 -45.00  90.00   88
 25  ω      1.00  26.00   0.50   12.00    --   52.77 -30.00-150.00   50
 26  ω     61.00 117.00   0.50   12.00    --   63.40  30.00  90.00  112
 27  ω     39.00  76.00   0.50   12.00    --   63.40 -94.00-180.00   74
 28  ω     70.00 109.00   0.50   12.00    --   63.40  61.00 -90.00   78
 29  ω     20.00  45.00   0.50   12.00    --   63.40-125.00 -60.00   50
 30  ω     20.00  97.00   0.50   12.00    --   63.40-125.00 -90.00  154
 31  ω     66.00 111.00   0.50   12.00    --   63.40  61.00-180.00   90
 32  ω     63.00  97.00   0.50   12.00    --   63.40-125.00 150.00   68
 33  ω     68.00  96.00   0.50   12.00    --   63.40-125.00  30.00   56
 34  ω     27.00  58.00   0.50   12.00    --   63.40-125.00 150.00   62
 35  ω     56.00  97.00   0.50   12.00    --   63.40-125.00  60.00   82
 36  ω     69.00 108.00   0.50   12.00    --   63.40  61.00 -60.00   78
 37  ω     71.00  97.00   0.50   12.00    --   63.40-125.00   0.00   52
 38  ω     20.00  55.00   0.50   12.00    --   63.40-125.00   0.00   70
 39  ω     23.00  49.00   0.50   12.00    --   63.40-125.00  60.00   52
 40  ω     15.00  53.00   0.50   12.00    --   63.40 -45.00  60.00   76
 41  ω     35.00  97.00   0.50   12.00    --   63.40-125.00  90.00  124
 42  ω     12.00  37.00   0.50   12.00    --   63.40 -30.00  60.00   50
 43  ω     49.00  75.00   0.50   12.00    --   63.40 -94.00  90.00   52
 44  ω     89.00 114.00   0.50   12.00    --   63.40  45.00-150.00   50
 45  ω     20.00  46.00   0.50   12.00    --   63.40-125.00 -30.00   52
 46  ω     59.00  97.00   0.50   12.00    --   63.40-125.00 -30.00   76
 47  ω     13.00  53.00   0.50   12.00    --   63.40 -45.00 -30.00   80
 48  ω     24.00  96.00   0.50   12.00    --   63.40-125.00-180.00  144
 49  ω     10.00  35.00   0.50   12.00    --   63.40 -30.00 -60.00   50
 50  ω     29.00  54.00   0.50   12.00    --   63.40 -61.00   0.00   50
 51  ω     71.00  96.00   0.50   12.00    --   63.40-125.00-150.00   50
 52  ω     10.00  35.00   0.50   12.00    --   63.40 -30.00-120.00   50
 53  ω     10.00  35.00   0.50   12.00    --   63.40 -30.00-180.00   50
 54  ω     67.00  97.00   0.50   12.00    --   63.40-125.00 -60.00   60
 55  ω     59.00 102.00   0.50   12.00    --   63.40  30.00-180.00   86
 56  ω     16.00  41.00   0.50   12.00    --   52.77-104.00 -79.00   50
 57  ω     -4.00  23.00   0.50   12.00    --   -6.75  61.00   0.00   54
 58  ω     -1.00  38.00   0.50   12.00    --   -6.75  61.00-120.00   78
 59  ω     -7.00  19.00   0.50   12.00    --   10.00  99.00 -23.02   52
 60  ω     -9.00  16.00   0.50   12.00    --   10.00 101.00 132.73   50
 61  ω      2.00  27.00   0.50   12.00    --   18.00  97.00  16.90   50
 62  ω     23.00  48.00   0.50   12.00    --   26.00  77.00  90.79   50
 63  ω     28.00  53.00   0.50   12.00    --   30.00  74.00   5.34   50
 64  ω     27.00  52.00   0.50   12.00    --   30.00  76.00 -30.21   50
 65  ω     31.00  56.00   0.50   12.00    --   34.00  77.00-142.26   50
 66  ω     33.00  58.00   0.50   12.00    --   34.00  73.00-117.41   50
 67  ω     31.00  56.00   0.50   12.00    --   34.00  76.00  36.95   50
 68  ω     34.00  59.00   0.50   12.00    --   34.00  71.00 102.89   50
 69  ω     35.00  60.00   0.50   12.00    --   38.00  77.00 -85.80   50
 70  ω     35.00  60.00   0.50   12.00    --   38.00  77.00 125.84   50
 71  ω     36.00  61.00   0.50   12.00    --   38.00  74.00  60.89   50
 72  ω     36.00  61.00   0.50   12.00    --   38.00  75.00 109.98   50
 73  ω     39.00  64.00   0.50   12.00    --   42.00  76.00-101.45   50
 74  ω     42.00  72.00   0.50   12.00    --   42.00  72.00 -10.33   60
 75  ω     39.00  64.00   0.50   12.00    --   42.00  76.00 135.51   50
 76  ω     39.00  64.00   0.50   12.00    --   42.00  77.00-176.25   50
 77  ω     39.00  64.00   0.50   12.00    --   42.00  77.00 -37.56   50
 78  ω     39.00  64.00   0.50   12.00    --   42.00  77.00 151.43   50
 79  ω     40.00  65.00   0.50   12.00    --   42.00  75.00-153.84   50
 80  ω     39.00  64.00   0.50   12.00    --   42.00  76.00   4.05   50
 81  ω     47.00  72.00   0.50   12.00    --   46.00  70.00-128.99   50
 82  ω     44.00  69.00   0.50   12.00    --   46.00  75.00  30.89   50
 83  ω     44.00  69.00   0.50   12.00    --   46.00  74.00 161.25   50
 84  ω     49.00  88.00   0.50   12.00    --   50.00  74.00 -69.42   78
 85  ω     49.00  89.00   0.50   12.00    --   52.77  77.00   0.00   80
 86  ω      0.00  25.00   0.50   12.00    --   52.77 -30.00 -30.00   50
 87  ω     36.00  84.00   0.50   12.00    --   52.77-125.00-120.00   96
 88  ω     49.00  92.00   0.50   12.00    --   52.77  77.00  60.00   86
 89  ω      1.00  27.00   0.50   12.00    --   52.77 -15.00   0.00   52
 90  ω      1.00  28.00   0.50   12.00    --   52.77 -30.00  60.00   54
 91  ω     49.00  85.00   0.50   12.00    --   52.77  77.00 -90.00   72
 92  ω     49.00  86.00   0.50   12.00    --   52.77-125.00 150.00   74
 93  ω     16.00 105.00   0.50   12.00    --   52.77  15.00-120.00  178
 94  ω      1.00  26.00   0.50   12.00    --   52.77 -15.00 -60.00   50
 95  ω     49.00  74.00   0.50   12.00    --   52.77  77.00 120.00   50
 96  ω     49.00  74.00   0.50   12.00    --   52.77  77.00  30.00   50
 97  ω     49.00  76.00   0.50   12.00    --   52.77  77.00  90.00   54
 98  ω     49.00  90.00   0.50   12.00    --   52.77  77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350945000
_diffrn_orient_matrix_UB_12      0.0170871000
_diffrn_orient_matrix_UB_13      0.0337270000
_diffrn_orient_matrix_UB_21      0.0003381000
_diffrn_orient_matrix_UB_22      0.0376421000
_diffrn_orient_matrix_UB_23      -0.0190064000
_diffrn_orient_matrix_UB_31      -0.0698512000
_diffrn_orient_matrix_UB_32      0.0028404000
_diffrn_orient_matrix_UB_33      -0.0107683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                45142
_reflns_number_total             72418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4166
_refine_ls_number_reflns         72418
_refine_ls_number_restraints     21316
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1815
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4456P)²+15.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5064
_refine_ls_wR_factor_ref         0.5353
_refine_special_details          
'The crystals diffracted poorly and only up to 0.95A resolution,  more than 30 datasets were collected (including attempts with synchrotron radiation) and the best one was chosed for solution and refinement. The tert-butyl groups were refined with restraints with the support of the RESI command. Hydrogen atoms in the tBu groups were added  using AFIX 33 instruction due to low data resolution (1.1A). Some of the tert-butyl groups and six-membered rings within the template were split into two parts, applying restraints on approproate 1,2- and 1,3- distances and constraining their occupancies to 0.5 (free refinement indicated valuses close to that). Despite low resolution, the model provides useful information about the geometry, flexibility and packng of the nanoring, therefore the model is valuable. Solvent masking (Olex2 subroutine) was used to account for the electron density of the smeared electron density coming from diffuse solvent.,SQUEEZE'
_olex2_refinement_description    
;
1. Restrained distances
 C1_1-C2_1 = C2_1-C3_1
 1.54 with sigma of 0.02
 C441-N403 = N403-C445
 1.35 with sigma of 0.01
 C441-C442 = C445-C444
 1.39 with sigma of 0.01
 C442-C443 = C443-C444
 1.37 with sigma of 0.01
 Cl2-C983 = Cl1-C982
 1.73 with sigma of 0.02
 N403-C442 = N403-C444
 2.39 with sigma of 0.02
 C441-C445
 2.36 with sigma of 0.02
 C442-C444
 2.29 with sigma of 0.02
 C443-C441 = C443-C445
 2.7 with sigma of 0.02
 C401-N401 = N401-C405 = N401-C601 = N401-C605
 1.35 with sigma of 0.01
 C401-C402 = C405-C404 = C601-C602 = C605-C604
 1.39 with sigma of 0.01
 C402-C403 = C403-C404 = C602-C403 = C403-C604
 1.37 with sigma of 0.01
 N401-C402 = N401-C404 = N401-C602 = N401-C604
 2.39 with sigma of 0.02
 C401-C405 = C601-C605
 2.36 with sigma of 0.02
 C402-C404 = C602-C604
 2.29 with sigma of 0.02
 C403-C401 = C403-C405 = C403-C601 = C403-C605
 2.7 with sigma of 0.02
 C421-N402 = N402-C425 = N402-C621 = N402-C625
 1.35 with sigma of 0.01
 C421-C422 = C425-C424 = C621-C622 = C625-C624
 1.39 with sigma of 0.01
 C422-C423 = C423-C424 = C622-C423 = C423-C624
 1.37 with sigma of 0.01
 N402-C422 = N402-C424 = N402-C622 = N402-C624
 2.39 with sigma of 0.02
 C421-C425 = C621-C625
 2.36 with sigma of 0.02
 C422-C424 = C622-C624
 2.29 with sigma of 0.02
 C423-C421 = C423-C425 = C423-C621 = C423-C625
 2.7 with sigma of 0.02
 C983-C982 = C983-C984 = C987-C986 = C986-C985 = C985-C984
 1.38 with sigma of 0.02
 C521-N502 = N502-C525
 1.35 with sigma of 0.01
 C521-C522 = C525-C524
 1.39 with sigma of 0.01
 C522-C523 = C523-C524
 1.37 with sigma of 0.01
 C982-C987
 1.39 with sigma of 0.02
 N502-C522 = N502-C524
 2.39 with sigma of 0.02
 C521-C525
 2.36 with sigma of 0.02
 C522-C524
 2.29 with sigma of 0.02
 C523-C521 = C523-C525
 2.7 with sigma of 0.02
 C541-N503 = N503-C545 = N503-C741 = N503-C745
 1.35 with sigma of 0.01
 C541-C542 = C545-C544 = C741-C742 = C745-C744
 1.39 with sigma of 0.01
 C542-C543 = C543-C544 = C742-C543 = C543-C744
 1.37 with sigma of 0.01
 N503-C542 = N503-C544 = N503-C742 = N503-C744
 2.39 with sigma of 0.02
 C541-C545 = C741-C745
 2.36 with sigma of 0.02
 C542-C544 = C742-C744
 2.29 with sigma of 0.02
 C543-C541 = C543-C545 = C543-C741 = C543-C745
 2.7 with sigma of 0.02
 C501-N501 = N501-C505 = N501-C701 = N501-C705
 1.35 with sigma of 0.01
 C501-C502 = C505-C504 = C701-C702 = C705-C704
 1.39 with sigma of 0.01
 C502-C503 = C503-C504 = C702-C503 = C503-C704
 1.37 with sigma of 0.01
 N501-C502 = N501-C504 = N501-C702 = N501-C704
 2.39 with sigma of 0.02
 C501-C505 = C701-C705
 2.36 with sigma of 0.02
 C502-C504 = C702-C704
 2.29 with sigma of 0.02
 C503-C501 = C503-C505 = C503-C701 = C503-C705
 2.7 with sigma of 0.02
 Cl2-C982 = Cl1-C983
 2.71 with sigma of 0.04
 Cl2-C984
 2.67 with sigma of 0.04
 Cl1-C987
 2.69 with sigma of 0.04
 C983-C987 = C982-C986 = C986-C984
 2.4 with sigma of 0.04
 C983-C985 = C987-C985
 2.39 with sigma of 0.04
 C241-C242 \\sim C244-C241 \\sim C244-C1_1 \\sim C243-C1_1 \\sim C243-C1_2
\\sim C242-C1_2 \\sim C252-
 C251 \\sim C251-C254 \\sim C254-C1_3 \\sim C253-C1_3 \\sim C253-C1_4 \\sim
C252-C1_4 \\sim C224-C1_5 ~
 C223-C1_5 \\sim C223-C1_6 \\sim C222-C1_6 \\sim C222-C221 \\sim C224-C221
\\sim C232-C231 \\sim C232-
 C1_8 \\sim C233-C1_8 \\sim C233-C1_7 \\sim C234-C1_7 \\sim C234-C231 \\sim
C204-C1_10 \\sim C203-C1_10
 \\sim C203-C1_9 \\sim C202-C1_9 \\sim C202-C201 \\sim C201-C204 \\sim
C211-C214 \\sim C214-C1_20 ~
 C213-C1_20 \\sim C213-C1_19 \\sim C431-C436 \\sim C212-C1_19 \\sim C212-C211
\\sim C301-C302 ~
 C304-C301 \\sim C304-C1_14 \\sim C303-C1_14 \\sim C303-C1_13 \\sim C302-C1_13
\\sim C312-C1_12 ~
 C312-C311 \\sim C314-C311 \\sim C314-C1_11 \\sim C313-C1_11 \\sim C313-C1_12
\\sim C321-C322 ~
 C322-C1_18 \\sim C323-C1_18 \\sim C323-C1_17 \\sim C324-C1_17 \\sim C324-C321
\\sim C354-C1_23 ~
 C354-C351 \\sim C352-C351 \\sim C352-C1_24 \\sim C353-C1_24 \\sim C353-C1_23
\\sim C332-C1_15 ~
 C331-C332 \\sim C331-C334 \\sim C334-C1_16 \\sim C333-C1_16 \\sim C333-C1_15
\\sim C343-C1_22 ~
 C343-C1_21 \\sim C342-C1_21 \\sim C342-C341 \\sim C341-C344
 with sigma of 0.02
 C233-C2_8 \\sim C232-C2_8
 with sigma of 0.04
 C204-C2_10 \\sim C203-C2_10
 with sigma of 0.04
 C234-C1_7 \\sim C233-C1_7 \\sim C233-C1_8 \\sim C232-C1_8 \\sim C232-C231
\\sim C234-C231
 with sigma of 0.02
 C231-C1_8 \\sim C232-C233 \\sim C1_8-C1_7 \\sim C233-C234 \\sim C1_7-C231
\\sim C234-C232
 with sigma of 0.04
 C222-C1_6 \\sim C222-C221 \\sim C224-C221 \\sim C224-C1_5 \\sim C223-C1_5
\\sim C223-C1_6
 with sigma of 0.02
 C221-C1_5 \\sim C224-C223 \\sim C1_5-C1_6 \\sim C223-C222 \\sim C1_6-C221
\\sim C222-C224
 with sigma of 0.04
 C323-C2_18 \\sim C2_18-C322
 with sigma of 0.04
 C732-C531 \\sim C532-C531 \\sim C532-C533 \\sim C533-C534 \\sim C732-C733
\\sim C736-C735 \\sim C736-
 C531 \\sim C536-C531 \\sim C536-C535 \\sim C535-C534 \\sim C735-C534 \\sim
C733-C534
 with sigma of 0.02
 C243-C2_2 \\sim C2_2-C242
 with sigma of 0.04
 C223-C2_6 \\sim C222-C2_6
 with sigma of 0.04
 C201-C1_10 \\sim C204-C203 \\sim C1_10-C1_9 \\sim C203-C202 \\sim C1_9-C201
\\sim C202-C204
 with sigma of 0.04
 C241-C1_1 \\sim C244-C243 \\sim C1_1-C1_2 \\sim C243-C242 \\sim C1_2-C241
\\sim C242-C244
 with sigma of 0.03
 C531-C735 \\sim C736-C534 \\sim C735-C733 \\sim C534-C732 \\sim C733-C531
\\sim C732-C736 \\sim C531-
 C535 \\sim C536-C534 \\sim C535-C533 \\sim C534-C532 \\sim C533-C531 \\sim
C532-C536
 with sigma of 0.04
 C983-Cl2 \\sim C982-Cl1
 with sigma of 0.02
 C983-C982 \\sim C982-C987 \\sim C987-C986 \\sim C986-C985 \\sim C985-C984
\\sim C984-C983
 with sigma of 0.02
 C514-C513 \\sim C514-C713 \\sim C715-C514 \\sim C515-C514 \\sim C516-C515
\\sim C716-C715 \\sim C512-
 C513 \\sim C712-C713 \\sim C712-C511 \\sim C512-C511 \\sim C516-C511 \\sim
C716-C511
 with sigma of 0.02
 C983-C987 \\sim C983-C985 \\sim C986-C982 \\sim C986-C984 \\sim C982-C984
\\sim C987-C985
 with sigma of 0.04
 Cl2-C984 \\sim Cl2-C982 \\sim Cl1-C983 \\sim Cl1-C987
 with sigma of 0.04
 C715-C514 \\sim C515-C514 \\sim C514-C513 \\sim C512-C513 \\sim C514-C713
\\sim C712-C713 \\sim C712-
 C511 \\sim C512-C511 \\sim C516-C511 \\sim C516-C515 \\sim C716-C715 \\sim
C716-C511
 with sigma of 0.02
 C514-C512 \\sim C513-C511 \\sim C512-C516 \\sim C511-C515 \\sim C516-C514
\\sim C515-C513 \\sim C514-
 C712 \\sim C713-C511 \\sim C712-C716 \\sim C511-C715 \\sim C716-C514 \\sim
C715-C713
 with sigma of 0.04
 C554-C556 \\sim C555-C551 \\sim C556-C552 \\sim C551-C553 \\sim C552-C554
\\sim C553-C555 \\sim C554-
 C756 \\sim C755-C551 \\sim C756-C752 \\sim C551-C753 \\sim C752-C554 \\sim
C753-C755
 with sigma of 0.04
 C651-C451 \\sim C456-C451 \\sim C455-C456 \\sim C455-C454 \\sim C652-C454
\\sim C453-C454 \\sim C452-
 C453 \\sim C651-C652 \\sim C655-C654 \\sim C452-C451 \\sim C654-C454 \\sim
C655-C451
 with sigma of 0.02
 C451-C652 \\sim C651-C454 \\sim C652-C654 \\sim C454-C655 \\sim C654-C451
\\sim C655-C651 \\sim C451-
 C453 \\sim C452-C454 \\sim C453-C455 \\sim C454-C456 \\sim C455-C451 \\sim
C456-C452
 with sigma of 0.04
 C556-C551 \\sim C551-C756 \\sim C556-C555 \\sim C755-C756 \\sim C554-C555
\\sim C554-C755 \\sim C753-
 C752 \\sim C551-C752 \\sim C554-C753 \\sim C553-C552 \\sim C551-C552 \\sim
C553-C554
 with sigma of 0.02
 C107-C106 \\sim C106-C105
 with sigma of 0.01
2. Restrained planarity
 N503, C541, C542, C543, C544, C545
 with sigma of 0.001
 C454, C451, C455, C456, C453, C452
 with sigma of 0.001
 N403, C441, C442, C443, C444, C445
 with sigma of 0.001
 C741, C742, C744, C745, N503, C543
 with sigma of 0.001
 C241, C244, C243, C242, C1_1, C1_2
 with sigma of 0.001
 C251, C252, C253, C254, C1_3, C1_4
 with sigma of 0.001
 C221, C224, C1_5, C223, C1_6, C222
 with sigma of 0.001
 C403, C404, C405, N401, C401, C402
 with sigma of 0.001
 C211, C212, C214, C213, C1_20, C1_19
 with sigma of 0.001
 C201, C202, C203, C204, C1_9, C1_10
 with sigma of 0.001
 C311, C314, C313, C312, C1_11, C1_12
 with sigma of 0.001
 C302, C301, C304, C303, C1_13, C1_14
 with sigma of 0.001
 C602, C601, N401, C605, C604, C403
 with sigma of 0.001
 C321, C322, C324, C323, C1_17, C1_18
 with sigma of 0.001
 N402, C421, C422, C424, C425, C423
 with sigma of 0.001
 C334, C331, C333, C332, C1_15, C1_16
 with sigma of 0.001
 C341, C344, C342, C343, C1_21, C1_22
 with sigma of 0.001
 C351, C354, C352, C353, C1_23, C1_24
 with sigma of 0.0001
 C503, C502, C504, C501, C505, N501
 with sigma of 0.001
 C531, C736, C735, C534, C732, C733
 with sigma of 0.001
 C702, C701, N501, C705, C704, C503
 with sigma of 0.001
 C233, C234, C231, C232, C1_7, C1_8
 with sigma of 0.001
 C1_6, C222, C221, C224, C1_5, C223
 with sigma of 0.001
 N402, C625, C624, C622, C621, C423
 with sigma of 0.001
 C531, C536, C535, C534, C533, C532
 with sigma of 0.001
 N402, C421, C422, C423, C424, C425
 with sigma of 0.001
 C2_8, C1_8, C232, C233
 with sigma of 0.01
 C323, C1_18, C2_18, C322
 with sigma of 0.01
 C1_10, C2_10, C204, C203
 with sigma of 0.01
 C522, C523, C524, C525, N502, C521
 with sigma of 0.001
 C451, C655, C651, C654, C652, C454
 with sigma of 0.001
 C203, C1_9, C202, C2_9
 with sigma of 0.01
 C2_2, C1_2, C242, C243
 with sigma of 0.01
 C1_9, C2_9, C202, C203
 with sigma of 0.001
 C2_16, C1_16, C334, C333
 with sigma of 0.001
 C224, C1_5, C2_5, C223
 with sigma of 0.001
 C223, C1_6, C222, C2_6
 with sigma of 0.001
 C514, C515, C516, C511, C513, C512
 with sigma of 0.01
 C451, C456, C455, C454, C453, C452
 with sigma of 0.001
 C514, C513, C512, C511, C516, C515
 with sigma of 0.001
 C514, C715, C716, C511, C712, C713
 with sigma of 0.001
 Cl2, Cl1, C983, C982, C987, C986, C985, C984
 with sigma of 0.1
 C434, C433, C435, C432, C436, C431
 with sigma of 0.001
 C633, C632, C431, C636, C635, C434
 with sigma of 0.001
 C555, C554, C553, C552, C556, C551
 with sigma of 0.001
 C753, C554, C755, C756, C551, C752
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C441 \\sim N403 \\sim C445 \\sim C442 \\sim C444 \\sim C443: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N503 \\sim C543 \\sim C744 \\sim C544 \\sim C541 \\sim C542 \\sim C745 \\sim
C545 \\sim C742 \\sim C741: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N401 \\sim C403 \\sim C402 \\sim C604 \\sim C605 \\sim C404 \\sim C401 \\sim
C405 \\sim C602 \\sim C601: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N501 \\sim C503 \\sim C704 \\sim C505 \\sim C705 \\sim C701 \\sim C702 \\sim
C502 \\sim C504 \\sim C501: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N402 \\sim C423 \\sim C421 \\sim C422 \\sim C424 \\sim C425 \\sim C625 \\sim
C624 \\sim C622 \\sim C621: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N402 \\sim C423 \\sim C421 \\sim C424 \\sim C425 \\sim C625 \\sim C624 \\sim
C622 \\sim C621 \\sim C422: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C522 \\sim C523 \\sim C524 \\sim C525 \\sim N502 \\sim C521: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4_13 \\sim C5_13 \\sim C3_13: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C241 \\sim C244 \\sim C243 \\sim C242 \\sim C5_1 \\sim C1_1 \\sim C4_1 \\sim
C2_1 \\sim C3_1 \\sim C1_2 \\sim C5_2 \\sim C4_2 \\sim C2_2 \\sim C3_2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C1_9 \\sim C5_9 \\sim C4_9 \\sim
C2_9 \\sim C3_9 \\sim C4_10 \\sim C5_10 \\sim C1_10 \\sim C2_10 \\sim C3_10:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5_5 \\sim C2_5 \\sim C4_5 \\sim C3_5 \\sim C3_6 \\sim C5_6 \\sim C4_6: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2_18 \\sim C5_18 \\sim C4_18 \\sim C3_18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2_6 \\sim C4_6 \\sim C3_6 \\sim C5_6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C3_6 \\sim C5_6 \\sim C4_6 \\sim C2_6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C533 \\sim C532 \\sim C536 \\sim C535 \\sim C736 \\sim C735 \\sim C732 \\sim
C733 \\sim C534 \\sim C531: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C5_8 \\sim C4_8 \\sim C2_8 \\sim C3_8: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C5_7 \\sim C4_7 \\sim C2_7 \\sim C3_7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C233 \\sim C234 \\sim C231 \\sim C232 \\sim C5_7 \\sim C1_7 \\sim C2_7 \\sim
C3_7 \\sim C5_8 \\sim C1_8 \\sim C4_8 \\sim C2_8 \\sim C3_8 \\sim C4_7: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C301 \\sim C304 \\sim C303 \\sim C3_13 \\sim C5_13 \\sim C4_13 \\sim
C2_13 \\sim C1_13 \\sim C5_14 \\sim C1_14 \\sim C2_14 \\sim C3_14 \\sim C4_14:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C302 \\sim C301 \\sim C304 \\sim C303 \\sim C3_13 \\sim C5_13 \\sim C4_13 \\sim
C2_13 \\sim C1_13 \\sim C5_14 \\sim C1_14 \\sim C4_14 \\sim C2_14 \\sim C3_14:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4_21 \\sim C5_21 \\sim C2_21 \\sim C3_21: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_22 \\sim C2_22 \\sim C3_22 \\sim C4_22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_12 \\sim C2_12 \\sim C3_12 \\sim C4_12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5_11 \\sim C2_11 \\sim C4_11 \\sim C3_11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C4_16 \\sim C3_16 \\sim C2_16 \\sim C5_16 \\sim C1_16 \\sim C334 \\sim C331
\\sim C332 \\sim C333 \\sim C1_15 \\sim C4_15 \\sim C3_15 \\sim C5_15 \\sim
C2_15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C322 \\sim C321 \\sim C324 \\sim C1_17 \\sim C323 \\sim C1_18 \\sim C2_18 \\sim
C4_18 \\sim C3_18 \\sim C5_18 \\sim C4_17 \\sim C3_17 \\sim C2_17 \\sim C5_17:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C455 \\sim C456 \\sim C453 \\sim C452 \\sim C651 \\sim C652 \\sim C655 \\sim
C654 \\sim C451 \\sim C454: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C515 \\sim C516 \\sim C512 \\sim C513 \\sim C713 \\sim C712 \\sim C716 \\sim
C715 \\sim C511 \\sim C514: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C431 \\sim C434 \\sim C632 \\sim C432 \\sim C633 \\sim C635 \\sim C636 \\sim
C433 \\sim C436 \\sim C435: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C551 \\sim C554 \\sim C752 \\sim C753 \\sim C553 \\sim C756 \\sim C755 \\sim
C552 \\sim C556 \\sim C555: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C414 \\sim C411 \\sim C413 \\sim C412 \\sim C415 \\sim C416: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim Cl1 \\sim C982 \\sim C983 \\sim C984 \\sim C985 \\sim C986 \\sim
C987: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N2 \\sim N8 \\sim N503 \\sim N109 \\sim N12 \\sim N403 \\sim N11 \\sim N111
\\sim N112 \\sim N110 \\sim N1 \\sim N9 \\sim N106 \\sim N5 \\sim N3 \\sim N401
\\sim N402 \\sim N501 \\sim N10 \\sim N107 \\sim N103 \\sim N4 \\sim N101 \\sim
N7 \\sim N108 \\sim N6 \\sim N105 \\sim N102 \\sim N104 \\sim N502 \\sim C563
\\sim C534 \\sim C562 \\sim C551 \\sim C543 \\sim C431 \\sim C37 \\sim C511
\\sim C561 \\sim C454 \\sim C155 \\sim C554 \\sim C514 \\sim C423 \\sim C503
\\sim C45 \\sim C15 \\sim C531 \\sim C147 \\sim C17 \\sim C434 \\sim C461 \\sim
C52 \\sim C163 \\sim C16 \\sim C51 \\sim C157 \\sim C127 \\sim C150 \\sim C463
\\sim C61 \\sim C115 \\sim C46 \\sim C462 \\sim C403 \\sim C36 \\sim C251 \\sim
C142 \\sim C62 \\sim C156 \\sim C145 \\sim C137 \\sim C12 \\sim C152 \\sim C135
\\sim C451 \\sim C6 \\sim C57 \\sim C35 \\sim C141 \\sim C134 \\sim C7 \\sim
C162 \\sim C164 \\sim C47 \\sim C50 \\sim C146 \\sim C112 \\sim C105 \\sim C25
\\sim C43 \\sim C116 \\sim C53 \\sim C5 \\sim C42 \\sim C351 \\sim C144 \\sim
C136 \\sim C38 \\sim C55 \\sim C32 \\sim C66 \\sim C44 \\sim C172 \\sim C354
\\sim C56 \\sim C132 \\sim C252 \\sim C60 \\sim C160 \\sim C148 \\sim C161
\\sim C125 \\sim C58 \\sim C443 \\sim C114 \\sim C143 \\sim C122 \\sim C138
\\sim C48 \\sim C130 \\sim C171 \\sim C14 \\sim C321 \\sim C67 \\sim C154 \\sim
C149 \\sim C63 \\sim C139 \\sim C117 \\sim C64 \\sim C13 \\sim C22 \\sim C110
\\sim C65 \\sim C20 \\sim C158 \\sim C18 \\sim C253 \\sim C140 \\sim C151 \\sim
C33 \\sim C159 \\sim C59 \\sim C10 \\sim C123 \\sim C102 \\sim C153 \\sim C341
\\sim C49 \\sim C2 \\sim C41 \\sim C241 \\sim C311 \\sim C314 \\sim C313 \\sim
C312 \\sim C71 \\sim C34 \\sim C30 \\sim C104 \\sim C111 \\sim C68 \\sim C344
\\sim C211 \\sim C40 \\sim C121 \\sim C54 \\sim C352 \\sim C126 \\sim C72 \\sim
C113 \\sim C4 \\sim C3 \\sim C169 \\sim C133 \\sim C168 \\sim C124 \\sim C212
\\sim C353 \\sim C106 \\sim C170 \\sim C26 \\sim C39 \\sim C214 \\sim C27 \\sim
C70 \\sim C244 \\sim C254 \\sim C31 \\sim C533 \\sim C532 \\sim C632 \\sim C302
\\sim C342 \\sim C131 \\sim C445 \\sim C120 \\sim C107 \\sim C19 \\sim C69
\\sim C11 \\sim C8 \\sim C432 \\sim C334 \\sim C101 \\sim C515 \\sim C9 \\sim
C455 \\sim C129 \\sim C128 \\sim C21 \\sim C1 \\sim C223 \\sim C222 \\sim C221
\\sim C224 \\sim C456 \\sim C322 \\sim C421 \\sim C29 \\sim C109 \\sim C24
\\sim C167 \\sim C343 \\sim C453 \\sim C28 \\sim C103 \\sim C108 \\sim C213
\\sim C444 \\sim C301 \\sim C744 \\sim C118 \\sim C201 \\sim C202 \\sim C203
\\sim C204 \\sim C752 \\sim C119 \\sim C516 \\sim C324 \\sim C331 \\sim C166
\\sim C536 \\sim C633 \\sim C544 \\sim C541 \\sim C635 \\sim C333 \\sim C512
\\sim C636 \\sim C753 \\sim C542 \\sim C304 \\sim C553 \\sim C441 \\sim C323
\\sim C422 \\sim C513 \\sim C452 \\sim C165 \\sim C424 \\sim C442 \\sim C745
\\sim C332 \\sim C433 \\sim C704 \\sim C505 \\sim C545 \\sim C402 \\sim C705
\\sim C243 \\sim C604 \\sim C742 \\sim C23 \\sim C741 \\sim C605 \\sim C701
\\sim C404 \\sim C702 \\sim C401 \\sim C242 \\sim C436 \\sim C502 \\sim C405
\\sim C504 \\sim C435 \\sim C303 \\sim C525 \\sim C524 \\sim C523 \\sim C521
\\sim C425 \\sim C602 \\sim C601 \\sim C233 \\sim C234 \\sim C231 \\sim C232
\\sim C756 \\sim C755 \\sim C552 \\sim C535 \\sim C556 \\sim C555 \\sim C501
\\sim C713 \\sim C712 \\sim C716 \\sim C715 \\sim C651 \\sim C652 \\sim C655
\\sim C654 \\sim C413 \\sim C412 \\sim C411 \\sim C416 \\sim C415 \\sim C414
\\sim C625 \\sim C624 \\sim C622 \\sim C621 \\sim C522 \\sim C983 \\sim C982
\\sim C987 \\sim C986 \\sim C985 \\sim C984 \\sim C736 \\sim C735 \\sim C732
\\sim C733 \\sim Cl2 \\sim Cl1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C4_21) \\sim Ueq, Uanis(C3_21) \\sim Ueq, Uanis(C5_21) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3_22) \\sim Ueq, Uanis(C5_22) \\sim Ueq, Uanis(C2_22) \\sim Ueq,
Uanis(C4_22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C533(0.5) H533(0.5) C532(0.5) H532(0.5) C632(0.5) HW(0.5)
 C432(0.5) H1(0.5) C515(0.5) H515(0.5) C455(0.5) H3(0.5) C456(0.5) H7(0.5)
 C421(0.5) H8(0.5) C453(0.5) H11(0.5) C744(0.5) H744(0.5) C752(0.5) H752(0.5)
 C516(0.5) H516(0.5) C536(0.5) H536(0.5) C633(0.5) H18(0.5) C544(0.5) H544(0.5)
 C541(0.5) H541(0.5) C635(0.5) H19(0.5) C512(0.5) H512(0.5) C636(0.5) H20(0.5)
 C753(0.5) H753(0.5) C542(0.5) H542(0.5) C553(0.5) H553(0.5) C422(0.5) H22(0.5)
 C513(0.5) H513(0.5) C452(0.5) H23(0.5) C424(0.5) H24(0.5) C745(0.5) H745(0.5)
 C433(0.5) H26(0.5) C704(0.5) H704(0.5) C505(0.5) H505(0.5) C545(0.5) H545(0.5)
 C402(0.5) H27(0.5) C705(0.5) H705(0.5) C604(0.5) H29(0.5) C742(0.5) H742(0.5)
 C741(0.5) H741(0.5) C605(0.5) H31(0.5) C701(0.5) H701(0.5) C404(0.5) H32(0.5)
 C702(0.5) H702(0.5) C401(0.5) H33(0.5) C436(0.5) H35(0.5) C502(0.5) H502(0.5)
 C405(0.5) H36(0.5) C504(0.5) H504(0.5) C435(0.5) H37(0.5) C425(0.5) H38(0.5)
 C602(0.5) H39(0.5) C601(0.5) H40(0.5) C756(0.5) H756(0.5) C755(0.5) H755(0.5)
 C552(0.5) H552(0.5) C535(0.5) H535(0.5) C556(0.5) H556(0.5) C555(0.5)
 H555(0.5) C501(0.5) H501(0.5) C713(0.5) H713(0.5) C712(0.5) H712(0.5)
 C716(0.5) H716(0.5) C715(0.5) H715(0.5) C651(0.5) H44(0.5) C652(0.5) H45(0.5)
 C655(0.5) H46(0.5) C654(0.5) H47(0.5) C625(0.5) H52(0.5) C624(0.5) H53(0.5)
 C622(0.5) H54(0.5) C621(0.5) H55(0.5) C736(0.5) H736(0.5) C735(0.5) H735(0.5)
 C732(0.5) H732(0.5) C733(0.5) H733(0.5)
6.a Me refined with riding coordinates:
 C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,
 HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,
 HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE),
 C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,
 HE), C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(HF,HG,HH), C4(H,HA,HB), C5(HC,
 HD,HE), C3(HF,HG,HH), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,
 H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C5(H,HA,HB), C4(HC,HD,HE),
 C3(HF,HG,HH), C5(H,HA,HB), C4(HC,HD,HE), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C)
6.b Aromatic/amide H refined with riding coordinates:
 C134(H134), C43(H), C53(HA), C144(H144), C38(HB), C44(HC), C354(H354),
 C252(HD), C148(H148), C58(HE), C114(H114), C143(H143), C138(H138), C48(HF),
 C14(HG), C154(H154), C149(H149), C139(H139), C13(HH), C158(H158), C18(HI),
 C253(HJ), C33(HK), C159(H159), C59(HL), C123(H123), C153(H153), C49(HM),
 C314(H314), C313(H313), C312(H312), C34(HN), C104(H104), C344(H344), C54(HO),
 C352(H352), C113(H113), C4(HP), C3(HQ), C133(H133), C124(H124), C212(HR),
 C353(H353), C39(HS), C214(HT), C244(HU), C254(HV), C533(H533), C532(H532),
 C632(HW), C302(H302), C342(H342), C445(HX), C19(HY), C8(HZ), C432(H1),
 C334(H334), C515(H515), C9(H2), C455(H3), C129(H129), C128(H128), C223(H4),
 C222(H5), C224(H6), C456(H7), C322(H322), C421(H8), C29(H9), C109(H109),
 C24(H10), C343(H343), C453(H11), C28(H12), C103(H103), C108(H108), C213(H13),
 C444(H14), C744(H744), C118(H118), C202(H15), C203(H16), C204(H17), C752(H752),
  C119(H119), C516(H516), C324(H324), C536(H536), C633(H18), C544(H544),
 C541(H541), C635(H19), C333(H333), C512(H512), C636(H20), C753(H753),
 C542(H542), C304(H304), C553(H553), C441(H21), C323(H323), C422(H22),
 C513(H513), C452(H23), C424(H24), C442(H25), C745(H745), C332(H332), C433(H26),
  C704(H704), C505(H505), C545(H545), C402(H27), C705(H705), C243(H28),
 C604(H29), C742(H742), C23(H30), C741(H741), C605(H31), C701(H701), C404(H32),
 C702(H702), C401(H33), C242(H34), C436(H35), C502(H502), C405(H36), C504(H504),
  C435(H37), C303(H303), C525(H525), C524(H524), C521(H521), C425(H38),
 C602(H39), C601(H40), C233(H41), C234(H42), C232(H43), C756(H756), C755(H755),
 C552(H552), C535(H535), C556(H556), C555(H555), C501(H501), C713(H713),
 C712(H712), C716(H716), C715(H715), C651(H44), C652(H45), C655(H46), C654(H47),
  C413(H48), C412(H49), C416(H50), C415(H51), C625(H52), C624(H53), C622(H54),
 C621(H55), C522(H522), C987(H56), C986(H57), C985(H58), C984(H59), C736(H736),
 C735(H735), C732(H732), C733(H733)
6.c Fitted hexagon refined as free rotating group:
 C413(C412,C411,C416,C415,C414)
6.d Idealised Me refined as rotating group:
 C3(HF,HG,HH)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.64851(5) 0.23504(3) 0.28386(3) 0.0863(3) Uani 1 1 d . . . . .
Zn1 Zn 0.27998(6) 0.06605(3) 0.79827(3) 0.0877(3) Uani 1 1 d . . . . .
Zn6 Zn 0.03014(5) 0.18794(2) 1.11154(3) 0.0887(3) Uani 1 1 d . . . . .
Zn2 Zn 0.41521(6) 0.30516(3) 0.57409(3) 0.0945(4) Uani 1 1 d . . . . .
Zn5 Zn 0.21747(7) 0.26249(3) 0.80765(4) 0.1047(4) Uani 1 1 d . . . . .
Zn4 Zn 0.18391(7) 0.57199(3) 0.69109(3) 0.1035(4) Uani 1 1 d . . . . .
N2 N 0.2134(4) 0.11530(17) 0.79150(17) 0.0917(16) Uani 1 1 d . U . . .
N8 N 0.4631(4) 0.2913(2) 0.6177(2) 0.1018(18) Uani 1 1 d . U . . .
N503 N 0.0244(2) 0.24238(13) 1.09091(12) 0.0890(16) Uani 1 1 d D U . . .
N109 N -0.0686(4) 0.19591(17) 1.1382(2) 0.0979(17) Uani 1 1 d . U . . .
N12 N 0.6911(4) 0.2551(2) 0.3176(2) 0.1002(17) Uani 1 1 d . U . . .
N403 N 0.6121(3) 0.19473(16) 0.31895(15) 0.111(2) Uani 1 1 d D U . . .
N11 N 0.5665(3) 0.27930(18) 0.28715(19) 0.0886(15) Uani 1 1 d . U . . .
N111 N 0.1278(3) 0.16413(16) 1.0922(2) 0.0911(16) Uani 1 1 d . U . . .
N112 N -0.0032(4) 0.17012(19) 1.0729(2) 0.1007(17) Uani 1 1 d . U . . .
N110 N 0.0648(4) 0.18851(16) 1.1577(2) 0.0952(16) Uani 1 1 d . U . . .
N1 N 0.3520(4) 0.09104(19) 0.8028(2) 0.1050(18) Uani 1 1 d . U . . .
C563 C 0.0028(4) 0.46431(17) 1.01343(19) 0.0718(15) Uani 1 1 d . U . . .
N9 N 0.7448(4) 0.2025(2) 0.2694(2) 0.0995(17) Uani 1 1 d . U . . .
N106 N 0.2842(4) 0.2256(2) 0.8351(2) 0.1094(19) Uani 1 1 d . U . . .
N5 N 0.5006(5) 0.3193(3) 0.5480(2) 0.123(2) Uani 1 1 d . U . . .
C534 C 0.0534(3) 0.44336(16) 0.95455(16) 0.0805(15) Uani 1 1 d D U . . .
N3 N 0.1991(4) 0.04327(19) 0.8100(2) 0.1016(18) Uani 1 1 d . U . . .
N401 N 0.3131(2) 0.05528(13) 0.74498(15) 0.0979(17) Uani 1 1 d D U . . .
C562 C 0.0258(4) 0.47289(17) 0.97771(19) 0.0733(16) Uani 1 1 d . U . . .
N402 N 0.4295(3) 0.25275(15) 0.55948(11) 0.1023(17) Uani 1 1 d D U . . .
N501 N -0.1581(3) 0.44356(14) 1.25487(16) 0.1041(18) Uani 1 1 d D U . . .
N10 N 0.6208(4) 0.22640(19) 0.23768(19) 0.0924(16) Uani 1 1 d . U . . .
N107 N 0.2969(4) 0.2805(2) 0.7782(2) 0.115(2) Uani 1 1 d . U . . .
C551 C 0.0133(3) 0.35296(17) 1.05224(16) 0.0778(15) Uani 1 1 d D U . . .
N103 N 0.2446(5) 0.6064(2) 0.6938(2) 0.113(2) Uani 1 1 d . U . . .
N4 N 0.3379(4) 0.01906(18) 0.8202(2) 0.0985(17) Uani 1 1 d . U . . .
C543 C 0.0183(3) 0.31632(15) 1.06384(14) 0.0860(17) Uani 1 1 d D U . . .
C431 C 0.4583(4) 0.1450(2) 0.53378(13) 0.0915(17) Uani 1 1 d D U . . .
N101 N 0.1314(5) 0.5429(2) 0.6706(2) 0.120(2) Uani 1 1 d . U . . .
N7 N 0.3258(4) 0.30938(18) 0.6059(2) 0.0977(17) Uani 1 1 d . U . . .
C37 C 0.4391(5) 0.2772(3) 0.6490(3) 0.0995(19) Uani 1 1 d . U . . .
N108 N 0.1595(5) 0.2873(2) 0.7687(2) 0.114(2) Uani 1 1 d . U . . .
N6 N 0.3598(6) 0.3354(2) 0.5353(2) 0.119(2) Uani 1 1 d . U . . .
C511 C -0.0923(3) 0.46692(14) 1.14512(18) 0.0831(16) Uani 1 1 d D U . . .
C561 C -0.0228(4) 0.49135(18) 1.03521(19) 0.0742(16) Uani 1 1 d . U . . .
C454 C 0.5329(3) 0.05587(14) 0.44733(14) 0.0926(17) Uani 1 1 d D U . . .
C155 C 0.1498(5) 0.1539(2) 1.0597(3) 0.0977(19) Uani 1 1 d . U . . .
N105 N 0.1454(4) 0.2337(2) 0.8275(2) 0.1052(18) Uani 1 1 d . U . . .
C554 C 0.0057(2) 0.42538(14) 1.02696(9) 0.0741(14) Uani 1 1 d D U . . .
C514 C -0.0470(3) 0.48286(10) 1.07346(16) 0.0774(15) Uani 1 1 d D U . . .
C423 C 0.4498(4) 0.17906(18) 0.54187(16) 0.1015(19) Uani 1 1 d D U . . .
C503 C -0.1141(3) 0.45946(11) 1.18051(16) 0.0968(18) Uani 1 1 d D U . . .
C45 C 0.7591(5) 0.1782(2) 0.2465(3) 0.102(2) Uani 1 1 d . U . . .
C15 C 0.2314(5) 0.1465(2) 0.7815(2) 0.0919(18) Uani 1 1 d . U . . .
C531 C 0.1056(3) 0.38756(14) 0.91020(14) 0.0913(17) Uani 1 1 d D U . . .
C147 C 0.0266(5) 0.2042(2) 1.1864(3) 0.105(2) Uani 1 1 d . U . . .
C17 C 0.3500(5) 0.1276(2) 0.7925(3) 0.102(2) Uani 1 1 d . U . . .
C434 C 0.4785(3) 0.07341(19) 0.51748(12) 0.0891(17) Uani 1 1 d . U . . .
C461 C 0.4736(5) 0.0084(2) 0.53353(19) 0.092(2) Uani 1 1 d . U . . .
N102 N 0.2738(5) 0.5324(2) 0.6783(2) 0.124(2) Uani 1 1 d . U . . .
C52 C 0.5126(5) 0.2875(2) 0.2678(3) 0.0954(18) Uani 1 1 d . U . . .
C163 C 0.1191(6) 0.7181(3) 0.7353(3) 0.111(2) Uani 1 1 d . U . . .
C16 C 0.2985(5) 0.1521(2) 0.7796(2) 0.0909(18) Uani 1 1 d . U . . .
C51 C 0.5092(4) 0.2711(2) 0.2392(3) 0.0939(18) Uani 1 1 d . U . . .
C157 C 0.0336(5) 0.1611(2) 1.0409(3) 0.103(2) Uani 1 1 d . U . . .
C127 C 0.2695(6) 0.2015(3) 0.8614(3) 0.114(2) Uani 1 1 d . U . . .
C150 C 0.1323(5) 0.1817(2) 1.1639(3) 0.0986(19) Uani 1 1 d . U . . .
C463 C 0.5164(5) 0.0272(2) 0.4748(2) 0.0873(19) Uani 1 1 d . U . . .
C61 C 0.2665(5) -0.1457(3) 0.7965(3) 0.107(2) Uani 1 1 d . U . . .
C115 C 0.2217(6) 0.6402(3) 0.7018(2) 0.111(2) Uani 1 1 d . U . . .
C46 C 0.7167(5) 0.1764(2) 0.2225(3) 0.098(2) Uani 1 1 d . U . . .
C462 C 0.4899(5) 0.0347(2) 0.50874(19) 0.0863(18) Uani 1 1 d . U . . .
C403 C 0.3661(3) 0.04012(15) 0.67417(16) 0.0928(18) Uani 1 1 d D U . . .
C36 C 0.3676(5) 0.2762(2) 0.6582(2) 0.0926(18) Uani 1 1 d . U . . .
C251 C 0.4454(4) 0.28389(15) 0.22204(16) 0.107(2) Uani 1 1 d D U . . .
C142 C -0.1275(5) 0.1947(2) 1.1263(3) 0.1024(19) Uani 1 1 d . U . . .
C62 C 0.2548(5) -0.1167(3) 0.8107(3) 0.107(2) Uani 1 1 d . U . . .
C156 C 0.1073(5) 0.1538(2) 1.0350(3) 0.1007(19) Uani 1 1 d . U . . .
C145 C -0.0895(5) 0.2088(2) 1.1698(3) 0.106(2) Uani 1 1 d . U . . .
C137 C 0.1717(6) 0.3123(3) 0.7429(3) 0.118(2) Uani 1 1 d . U . . .
C12 C 0.1454(5) 0.1219(2) 0.7893(2) 0.0966(19) Uani 1 1 d . U . . .
N104 N 0.1012(5) 0.6163(2) 0.6860(2) 0.116(2) Uani 1 1 d . U . . .
C152 C 0.1867(5) 0.1579(2) 1.1086(3) 0.0982(19) Uani 1 1 d . U . . .
C135 C 0.2929(6) 0.3080(3) 0.7518(3) 0.114(2) Uani 1 1 d . U . . .
C451 C 0.5627(3) 0.11177(11) 0.39654(10) 0.0974(18) Uani 1 1 d D U . . .
C6 C 0.2622(6) -0.0201(3) 0.8227(3) 0.111(2) Uani 1 1 d . U . . .
C57 C 0.6580(6) 0.2814(3) 0.3401(3) 0.106(2) Uani 1 1 d . U . . .
C35 C 0.3159(5) 0.2917(2) 0.6388(3) 0.0960(19) Uani 1 1 d . U . . .
C141 C -0.1266(5) 0.1839(2) 1.0940(3) 0.110(2) Uani 1 1 d . U . . .
C134 C 0.3596(6) 0.3155(3) 0.7409(4) 0.125(3) Uani 1 1 d . U . . .
H134 H 0.371041 0.332971 0.722842 0.150 Uiso 1 1 calc R U . . .
C7 C 0.1991(6) 0.0081(3) 0.8186(3) 0.114(2) Uani 1 1 d . U . . .
C162 C 0.0961(6) 0.7439(3) 0.7589(3) 0.115(3) Uani 1 1 d . U . . .
C164 C 0.1363(6) 0.6930(3) 0.7202(3) 0.115(2) Uani 1 1 d . U . . .
C47 C 0.6536(5) 0.2004(2) 0.2178(3) 0.0982(19) Uani 1 1 d . U . . .
C50 C 0.5603(5) 0.2436(2) 0.2246(3) 0.0965(19) Uani 1 1 d . U . . .
C146 C -0.0451(5) 0.2149(2) 1.1912(3) 0.106(2) Uani 1 1 d . U . . .
C112 C 0.3138(6) 0.5965(3) 0.6938(3) 0.123(2) Uani 1 1 d . U . . .
C105 C 0.1552(7) 0.5065(3) 0.6661(3) 0.124(2) Uani 1 1 d D U . . .
C25 C 0.5151(7) 0.3290(4) 0.5134(3) 0.132(2) Uani 1 1 d . U . . .
C43 C 0.8473(6) 0.1647(3) 0.2765(3) 0.123(3) Uani 1 1 d . U . . .
H H 0.889418 0.153933 0.284868 0.148 Uiso 1 1 calc R U . . .
C116 C 0.1528(6) 0.6602(3) 0.7027(3) 0.112(2) Uani 1 1 d . U . . .
C53 C 0.4627(5) 0.3177(3) 0.2829(3) 0.109(2) Uani 1 1 d . U . . .
HA H 0.420841 0.329586 0.274727 0.130 Uiso 1 1 calc R U . . .
C5 C 0.3262(6) -0.0129(3) 0.8229(3) 0.109(2) Uani 1 1 d . U . . .
C42 C 0.7999(5) 0.1940(3) 0.2888(3) 0.114(2) Uani 1 1 d . U . . .
C351 C 0.2584(3) 0.15648(2) 1.15380(2) 0.116(2) Uani 1 1 d D U . . .
C144 C -0.1589(5) 0.2145(3) 1.1784(4) 0.117(2) Uani 1 1 d . U . . .
H144 H -0.185359 0.222589 1.199375 0.140 Uiso 1 1 calc R U . . .
C136 C 0.2375(6) 0.3231(2) 0.7357(3) 0.115(2) Uani 1 1 d . U . . .
C38 C 0.4903(6) 0.2646(3) 0.6714(3) 0.115(2) Uani 1 1 d . U . . .
HB H 0.486809 0.251864 0.694006 0.138 Uiso 1 1 calc R U . . .
C55 C 0.5480(5) 0.3018(3) 0.3117(3) 0.1019(19) Uani 1 1 d . U . . .
C32 C 0.2602(6) 0.3219(3) 0.5966(3) 0.118(2) Uani 1 1 d . U . . .
C66 C 0.3211(5) 0.2092(2) 0.7400(2) 0.100(2) Uani 1 1 d . U . . .
C44 C 0.8237(5) 0.1535(3) 0.2502(3) 0.114(2) Uani 1 1 d . U . . .
HC H 0.845398 0.133640 0.237144 0.137 Uiso 1 1 calc R U . . .
C172 C 0.1363(6) 0.1516(3) 1.0001(3) 0.114(2) Uani 1 1 d . U . . .
C354 C 0.3094(4) 0.17223(2) 1.13715(3) 0.126(3) Uani 1 1 d D U . . .
H354 H 0.302895 0.189003 1.117075 0.151 Uiso 1 1 calc R U . . .
C56 C 0.5906(5) 0.3022(3) 0.3378(3) 0.1060(19) Uani 1 1 d . U . . .
C132 C 0.3663(6) 0.2708(3) 0.7855(3) 0.123(2) Uani 1 1 d . U . . .
C252 C 0.3927(4) 0.26778(16) 0.23461(17) 0.113(2) Uani 1 1 d D U . . .
HD H 0.396376 0.249854 0.253931 0.136 Uiso 1 1 calc R U . . .
C60 C 0.7535(6) 0.2413(3) 0.3301(3) 0.110(2) Uani 1 1 d . U . . .
C160 C -0.0728(5) 0.1720(2) 1.0689(3) 0.106(2) Uani 1 1 d . U . . .
C148 C 0.0717(6) 0.2079(3) 1.2093(3) 0.115(2) Uani 1 1 d . U . . .
H148 H 0.057440 0.219453 1.230104 0.138 Uiso 1 1 calc R U . . .
C161 C 0.0752(5) 0.7644(2) 0.7795(3) 0.110(3) Uani 1 1 d . U . . .
C125 C 0.1486(5) 0.2087(3) 0.8560(3) 0.107(2) Uani 1 1 d . U . . .
C58 C 0.7013(6) 0.2826(3) 0.3645(3) 0.122(2) Uani 1 1 d . U . . .
HE H 0.690054 0.297720 0.382908 0.146 Uiso 1 1 calc R U . . .
C443 C 0.5753(4) 0.1393(2) 0.37091(19) 0.114(2) Uani 1 1 d D U . . .
C114 C 0.2774(6) 0.6541(3) 0.7078(3) 0.123(3) Uani 1 1 d . U . . .
H114 H 0.274267 0.677602 0.713501 0.148 Uiso 1 1 calc R U . . .
C143 C -0.1809(6) 0.2063(2) 1.1517(3) 0.116(2) Uani 1 1 d . U . . .
H143 H -0.227178 0.208199 1.150175 0.139 Uiso 1 1 calc R U . . .
C122 C 0.0807(6) 0.2406(3) 0.8206(3) 0.111(2) Uani 1 1 d . U . . .
C138 C 0.1184(7) 0.3279(3) 0.7270(3) 0.128(3) Uani 1 1 d . U . . .
H138 H 0.116610 0.346450 0.708234 0.154 Uiso 1 1 calc R U . . .
C48 C 0.6161(5) 0.2008(2) 0.1885(3) 0.104(2) Uani 1 1 d . U . . .
HF H 0.629144 0.186309 0.169575 0.124 Uiso 1 1 calc R U . . .
C130 C 0.3517(6) 0.2224(3) 0.8349(3) 0.125(2) Uani 1 1 d . U . . .
C171 C 0.1595(6) 0.1543(3) 0.9700(3) 0.122(3) Uani 1 1 d . U . . .
C14 C 0.1724(5) 0.1734(2) 0.7714(2) 0.100(2) Uani 1 1 d . U . . .
HG H 0.173115 0.197425 0.762398 0.121 Uiso 1 1 calc R U . . .
C321 C -0.0190(6) 0.27271(14) 0.7897(2) 0.154(3) Uani 1 1 d D U . . .
C67 C 0.3376(5) 0.2337(2) 0.7143(3) 0.104(2) Uani 1 1 d . U . . .
C154 C 0.2240(5) 0.1413(2) 1.0532(3) 0.108(2) Uani 1 1 d . U . . .
H154 H 0.250398 0.133342 1.032098 0.129 Uiso 1 1 calc R U . . .
C149 C 0.1371(6) 0.1928(3) 1.1971(3) 0.112(2) Uani 1 1 d . U . . .
H149 H 0.176516 0.190058 1.207708 0.134 Uiso 1 1 calc R U . . .
C63 C 0.2535(5) -0.0860(3) 0.8185(3) 0.113(2) Uani 1 1 d . U . . .
C139 C 0.0677(7) 0.3132(3) 0.7420(3) 0.133(3) Uani 1 1 d . U . . .
H139 H 0.022919 0.319092 0.736125 0.160 Uiso 1 1 calc R U . . .
C117 C 0.0969(6) 0.6488(3) 0.6950(3) 0.116(2) Uani 1 1 d . U . . .
C64 C 0.2596(5) -0.0553(3) 0.8234(3) 0.113(2) Uani 1 1 d . U . . .
C13 C 0.1161(5) 0.1602(2) 0.7762(2) 0.103(2) Uani 1 1 d . U . . .
HH H 0.070986 0.171987 0.772318 0.123 Uiso 1 1 calc R U . . .
C22 C 0.5600(7) 0.3153(4) 0.5570(3) 0.140(3) Uani 1 1 d . U . . .
C110 C 0.3376(7) 0.5346(3) 0.6804(3) 0.132(2) Uani 1 1 d . U . . .
C65 C 0.3092(5) 0.1851(2) 0.7613(2) 0.098(2) Uani 1 1 d . U . . .
C20 C 0.4152(6) 0.0760(3) 0.8117(4) 0.130(2) Uani 1 1 d . U . . .
C158 C -0.0064(6) 0.1564(3) 1.0185(3) 0.117(2) Uani 1 1 d . U . . .
H158 H 0.008652 0.149485 0.995573 0.141 Uiso 1 1 calc R U . . .
C18 C 0.4121(6) 0.1351(3) 0.7968(3) 0.119(2) Uani 1 1 d . U . . .
HI H 0.422474 0.157921 0.790686 0.143 Uiso 1 1 calc R U . . .
C253 C 0.3306(5) 0.30410(19) 0.1908(2) 0.121(2) Uani 1 1 d D U . . .
HJ H 0.291062 0.311469 0.179608 0.146 Uiso 1 1 calc R U . . .
C140 C 0.0943(6) 0.2869(3) 0.7684(3) 0.119(2) Uani 1 1 d . U . . .
C151 C 0.1885(5) 0.1660(2) 1.1403(3) 0.1039(19) Uani 1 1 d . U . . .
C33 C 0.2138(6) 0.3132(3) 0.6249(3) 0.126(3) Uani 1 1 d . U . . .
HK H 0.165891 0.319644 0.625429 0.152 Uiso 1 1 calc R U . . .
C159 C -0.0715(6) 0.1634(3) 1.0346(3) 0.115(2) Uani 1 1 d . U . . .
H159 H -0.109975 0.162618 1.024617 0.139 Uiso 1 1 calc R U . . .
C59 C 0.7595(6) 0.2593(3) 0.3572(3) 0.119(2) Uani 1 1 d . U . . .
HL H 0.798460 0.255386 0.368526 0.142 Uiso 1 1 calc R U . . .
C10 C 0.1324(6) 0.0589(3) 0.8074(3) 0.113(2) Uani 1 1 d . U . . .
C123 C 0.0457(6) 0.2192(3) 0.8432(3) 0.120(2) Uani 1 1 d . U . . .
H123 H -0.000173 0.218901 0.842944 0.144 Uiso 1 1 calc R U . . .
C102 C 0.0627(7) 0.5521(4) 0.6676(3) 0.135(3) Uani 1 1 d . U . . .
C153 C 0.2469(5) 0.1433(2) 1.0822(3) 0.109(2) Uani 1 1 d . U . . .
H153 H 0.293118 0.136763 1.085893 0.131 Uiso 1 1 calc R U . . .
C341 C -0.1965(5) 0.1836(2) 1.08462(13) 0.127(2) Uani 1 1 d D U . . .
C49 C 0.5577(5) 0.2271(3) 0.1955(3) 0.110(2) Uani 1 1 d . U . . .
HM H 0.520882 0.233239 0.182312 0.131 Uiso 1 1 calc R U . . .
C2 C 0.4083(6) 0.0129(3) 0.8226(3) 0.123(2) Uani 1 1 d . U . . .
C41 C 0.8016(6) 0.2121(3) 0.3163(3) 0.119(2) Uani 1 1 d . U . . .
C241 C 0.8616(5) 0.19812(14) 0.3374(2) 0.150(3) Uani 1 1 d D U . . .
C311 C 0.4300(7) 0.55995(13) 0.6924(4) 0.165(3) Uani 1 1 d D U . . .
C314 C 0.4503(6) 0.55789(13) 0.7246(4) 0.178(4) Uani 1 1 d D U . . .
H314 H 0.417121 0.559594 0.744796 0.214 Uiso 1 1 calc R U . . .
C313 C 0.5635(8) 0.55113(17) 0.6981(4) 0.207(4) Uani 1 1 d D U . . .
H313 H 0.609882 0.548059 0.700393 0.249 Uiso 1 1 calc R U . . .
C312 C 0.4799(6) 0.55734(16) 0.6642(4) 0.180(4) Uani 1 1 d D U . . .
H312 H 0.466355 0.558736 0.641908 0.216 Uiso 1 1 calc R U . . .
C71 C 0.5363(7) 0.3347(3) 0.3935(3) 0.128(3) Uani 1 1 d . U . . .
C34 C 0.2453(6) 0.2950(3) 0.6503(3) 0.117(2) Uani 1 1 d . U . . .
HN H 0.225202 0.285742 0.672167 0.140 Uiso 1 1 calc R U . . .
C30 C 0.2911(8) 0.3455(3) 0.5361(3) 0.135(3) Uani 1 1 d . U . . .
C104 C 0.0992(7) 0.4931(4) 0.6597(3) 0.137(3) Uani 1 1 d . U . . .
H104 H 0.099668 0.468995 0.657032 0.165 Uiso 1 1 calc R U . . .
C111 C 0.3572(7) 0.5642(3) 0.6896(3) 0.134(2) Uani 1 1 d . U . . .
C68 C 0.3526(5) 0.2542(2) 0.6899(3) 0.098(2) Uani 1 1 d . U . . .
C344 C -0.2116(6) 0.1516(3) 1.08173(15) 0.135(3) Uani 1 1 d D U . . .
H344 H -0.178490 0.129749 1.085475 0.162 Uiso 1 1 calc R U . . .
C211 C 0.0332(5) 0.10780(13) 0.7900(2) 0.122(2) Uani 1 1 d D U . . .
C40 C 0.5292(6) 0.2879(4) 0.6206(3) 0.126(2) Uani 1 1 d . U . . .
C121 C 0.0557(6) 0.2661(3) 0.7926(3) 0.125(2) Uani 1 1 d . U . . .
C54 C 0.4849(6) 0.3259(3) 0.3094(3) 0.117(2) Uani 1 1 d . U . . .
HO H 0.462707 0.344356 0.323985 0.140 Uiso 1 1 calc R U . . .
C352 C 0.2670(4) 0.13217(2) 1.18286(3) 0.131(3) Uani 1 1 d D U . . .
H352 H 0.231233 0.121525 1.194067 0.158 Uiso 1 1 calc R U . . .
C126 C 0.2071(6) 0.1950(3) 0.8739(3) 0.117(2) Uani 1 1 d . U . . .
C72 C 0.5611(6) 0.3224(3) 0.3666(3) 0.117(2) Uani 1 1 d . U . . .
C113 C 0.3327(7) 0.6283(3) 0.7039(3) 0.127(3) Uani 1 1 d . U . . .
H113 H 0.376860 0.629378 0.706808 0.152 Uiso 1 1 calc R U . . .
C4 C 0.3856(6) -0.0417(3) 0.8269(3) 0.124(3) Uani 1 1 d . U . . .
HP H 0.388617 -0.066772 0.829032 0.149 Uiso 1 1 calc R U . . .
C3 C 0.4339(7) -0.0260(3) 0.8271(3) 0.126(3) Uani 1 1 d . U . . .
HQ H 0.479442 -0.038177 0.829725 0.152 Uiso 1 1 calc R U . . .
C169 C 0.1957(6) 0.1750(3) 0.9067(3) 0.124(3) Uani 1 1 d . U . . .
C133 C 0.4014(7) 0.2930(3) 0.7614(4) 0.134(3) Uani 1 1 d . U . . .
H133 H 0.448351 0.291961 0.759900 0.160 Uiso 1 1 calc R U . . .
C168 C 0.2380(6) 0.3532(3) 0.7128(3) 0.126(3) Uani 1 1 d . U . . .
C124 C 0.0868(5) 0.1980(3) 0.8665(3) 0.117(2) Uani 1 1 d . U . . .
H124 H 0.076364 0.180633 0.884853 0.140 Uiso 1 1 calc R U . . .
C212 C 0.0111(5) 0.10119(16) 0.7611(3) 0.135(3) Uani 1 1 d D U . . .
HR H 0.044079 0.090692 0.742977 0.162 Uiso 1 1 calc R U . . .
C353 C 0.3814(5) 0.13841(6) 1.17989(8) 0.142(3) Uani 1 1 d D U . . .
H353 H 0.423365 0.132124 1.188927 0.171 Uiso 1 1 calc R U . . .
C106 C 0.2200(5) 0.4874(3) 0.6700(3) 0.132(2) Uani 1 1 d D U . . .
C170 C 0.1790(6) 0.1632(3) 0.9366(3) 0.125(3) Uani 1 1 d . U . . .
C26 C 0.4593(8) 0.3413(3) 0.4922(3) 0.136(2) Uani 1 1 d . U . . .
C39 C 0.5434(6) 0.2748(3) 0.6535(3) 0.124(2) Uani 1 1 d . U . . .
HS H 0.584666 0.273336 0.662070 0.149 Uiso 1 1 calc R U . . .
C214 C -0.0171(5) 0.12298(15) 0.8151(3) 0.135(3) Uani 1 1 d D U . . .
HT H -0.003763 0.127978 0.835644 0.162 Uiso 1 1 calc R U . . .
C27 C 0.3881(8) 0.3470(3) 0.5024(3) 0.131(2) Uani 1 1 d . U . . .
C70 C 0.5069(7) 0.3440(4) 0.4247(3) 0.133(3) Uani 1 1 d . U . . .
C244 C 0.9266(5) 0.19895(14) 0.3222(2) 0.164(4) Uani 1 1 d D U . . .
HU H 0.936056 0.208303 0.298607 0.197 Uiso 1 1 calc R U . . .
C254 C 0.4424(4) 0.30965(19) 0.19447(19) 0.113(2) Uani 1 1 d D U . . .
HV H 0.479445 0.320384 0.186251 0.135 Uiso 1 1 calc R U . . .
C31 C 0.2433(8) 0.3399(3) 0.5655(4) 0.144(3) Uani 1 1 d . U . . .
C533 C 0.1227(6) 0.4344(3) 0.9407(2) 0.085(3) Uani 0.5 1 d D U P A 1
H533 H 0.152571 0.447088 0.946247 0.102 Uiso 0.5 1 calc R U P A 1
C532 C 0.1477(7) 0.4069(3) 0.9189(2) 0.088(3) Uani 0.5 1 d D U P A 1
H532 H 0.194562 0.401163 0.909847 0.105 Uiso 0.5 1 calc R U P A 1
C632 C 0.3949(7) 0.1297(3) 0.53842(13) 0.092(3) Uani 0.5 1 d . U P B 2
HW H 0.350603 0.143161 0.546335 0.111 Uiso 0.5 1 calc R U P B 2
C302 C -0.1033(7) 0.59638(16) 0.6886(4) 0.196(4) Uani 1 1 d D U . . .
H302 H -0.094350 0.600446 0.710596 0.235 Uiso 1 1 calc R U . . .
C342 C -0.2429(4) 0.2155(3) 1.07941(15) 0.140(3) Uani 1 1 d D U . . .
H342 H -0.231606 0.237321 1.081507 0.169 Uiso 1 1 calc R U . . .
C131 C 0.3927(6) 0.2441(3) 0.8093(4) 0.133(2) Uani 1 1 d . U . . .
C445 C 0.5564(4) 0.2033(2) 0.3427(2) 0.138(3) Uani 1 1 d D U . . .
HX H 0.529008 0.227208 0.342577 0.165 Uiso 1 1 calc R U . . .
C120 C 0.0408(7) 0.6158(3) 0.6778(3) 0.132(2) Uani 1 1 d . U . . .
C107 C 0.2764(7) 0.4990(3) 0.6748(3) 0.131(2) Uani 1 1 d D U . . .
C19 C 0.4535(6) 0.1060(3) 0.8104(4) 0.131(3) Uani 1 1 d . U . . .
HY H 0.496213 0.104009 0.817600 0.157 Uiso 1 1 calc R U . . .
C69 C 0.4814(8) 0.3462(4) 0.4550(3) 0.142(3) Uani 1 1 d . U . . .
C11 C 0.1059(5) 0.0972(3) 0.7961(3) 0.110(2) Uani 1 1 d . U . . .
C8 C 0.1372(6) 0.0012(3) 0.8225(3) 0.125(3) Uani 1 1 d . U . . .
HZ H 0.125785 -0.021361 0.828409 0.150 Uiso 1 1 calc R U . . .
C432 C 0.4255(7) 0.1355(4) 0.5120(3) 0.094(2) Uani 0.5 1 d . U P B 1
H1 H 0.393041 0.154183 0.501296 0.113 Uiso 0.5 1 calc R U P B 1
C334 C 0.5102(5) 0.21906(14) 0.7823(3) 0.176(4) Uani 1 1 d D U . . .
H334 H 0.493707 0.213561 0.762917 0.212 Uiso 1 1 calc R U . . .
C101 C 0.0250(7) 0.5855(4) 0.6702(4) 0.143(3) Uani 1 1 d . U . . .
C515 C 0.0004(6) 0.4621(2) 1.0955(3) 0.086(3) Uani 0.5 1 d D U P C 1
H515 H 0.046744 0.453725 1.086226 0.103 Uiso 0.5 1 calc R U P C 1
C9 C 0.0965(6) 0.0328(3) 0.8164(3) 0.131(3) Uani 1 1 d . U . . .
H2 H 0.048616 0.037195 0.817933 0.157 Uiso 1 1 calc R U . . .
C455 C 0.4941(4) 0.06860(15) 0.41997(16) 0.098(3) Uani 0.5 1 d D U P D 1
H3 H 0.457541 0.058386 0.418495 0.118 Uiso 0.5 1 calc R U P D 1
C129 C 0.3808(7) 0.1959(4) 0.8603(4) 0.136(3) Uani 1 1 d . U . . .
H129 H 0.427001 0.189660 0.864029 0.163 Uiso 1 1 calc R U . . .
C128 C 0.3335(6) 0.1815(4) 0.8776(3) 0.132(3) Uani 1 1 d . U . . .
H128 H 0.337464 0.162784 0.896250 0.158 Uiso 1 1 calc R U . . .
C21 C 0.5781(7) 0.2986(4) 0.5933(3) 0.143(3) Uani 1 1 d . U . . .
C1 C 0.4419(7) 0.0400(3) 0.8224(4) 0.149(3) Uani 1 1 d . U . . .
C223 C 0.7727(7) 0.2955(4) 0.60812(12) 0.204(4) Uani 1 1 d D U . . .
H4 H 0.818290 0.294039 0.610890 0.245 Uiso 1 1 calc R U . . .
C222 C 0.6646(7) 0.3268(4) 0.60421(9) 0.192(4) Uani 1 1 d D U . . .
H5 H 0.630656 0.348735 0.604129 0.231 Uiso 1 1 calc R U . . .
C221 C 0.6445(7) 0.2970(4) 0.60009(10) 0.179(3) Uani 1 1 d D U . . .
C224 C 0.6904(7) 0.2646(4) 0.59993(10) 0.196(4) Uani 1 1 d D U . . .
H6 H 0.678922 0.243014 0.597145 0.235 Uiso 1 1 calc R U . . .
C456 C 0.5085(4) 0.09663(15) 0.39433(17) 0.099(3) Uani 0.5 1 d D U P D 1
H7 H 0.481847 0.105039 0.375908 0.119 Uiso 0.5 1 calc R U P D 1
C322 C -0.0428(6) 0.26280(18) 0.7625(3) 0.172(3) Uani 1 1 d D U . . .
H322 H -0.011254 0.251033 0.744619 0.206 Uiso 1 1 calc R U . . .
C421 C 0.4765(3) 0.2257(2) 0.57421(14) 0.112(3) Uani 0.5 1 d D U P E 1
H8 H 0.503077 0.230039 0.590050 0.135 Uiso 0.5 1 calc R U P E 1
C29 C 0.2774(8) 0.3632(3) 0.5027(4) 0.146(3) Uani 1 1 d . U . . .
H9 H 0.233693 0.373465 0.496062 0.176 Uiso 1 1 calc R U . . .
C109 C 0.3872(8) 0.4982(3) 0.6756(4) 0.151(3) Uani 1 1 d . U . . .
H109 H 0.434745 0.491477 0.676253 0.182 Uiso 1 1 calc R U . . .
C24 C 0.5762(8) 0.3354(4) 0.5017(4) 0.154(3) Uani 1 1 d . U . . .
H10 H 0.592143 0.345577 0.479300 0.185 Uiso 1 1 calc R U . . .
C167 C 0.2391(7) 0.3823(3) 0.6935(4) 0.137(3) Uani 1 1 d . U . . .
C343 C -0.3155(6) 0.1832(3) 1.0689(2) 0.166(3) Uani 1 1 d D U . . .
H343 H -0.358502 0.183070 1.063262 0.199 Uiso 1 1 calc R U . . .
C453 C 0.5882(5) 0.0705(2) 0.4505(2) 0.098(3) Uani 0.5 1 d D U P D 1
H11 H 0.614344 0.061737 0.469110 0.118 Uiso 0.5 1 calc R U P D 1
C28 C 0.3380(8) 0.3628(3) 0.4819(4) 0.150(3) Uani 1 1 d . U . . .
H12 H 0.344286 0.371662 0.457952 0.180 Uiso 1 1 calc R U . . .
C103 C 0.0494(8) 0.5204(4) 0.6587(4) 0.144(3) Uani 1 1 d . U . . .
H103 H 0.007193 0.519848 0.652406 0.173 Uiso 1 1 calc R U . . .
C108 C 0.3429(8) 0.4765(4) 0.6697(4) 0.152(3) Uani 1 1 d . U . . .
H108 H 0.355762 0.452433 0.663757 0.182 Uiso 1 1 calc R U . . .
C213 C -0.1042(7) 0.1241(2) 0.7828(3) 0.152(3) Uani 1 1 d D U . . .
H13 H -0.150938 0.129615 0.780252 0.182 Uiso 1 1 calc R U . . .
C444 C 0.5396(5) 0.1755(2) 0.3679(2) 0.141(3) Uani 1 1 d D U . . .
H14 H 0.500082 0.182132 0.384310 0.169 Uiso 1 1 calc R U . . .
C301 C -0.0477(8) 0.58936(13) 0.6629(4) 0.179(3) Uani 1 1 d D U . . .
C744 C 0.0713(4) 0.2868(2) 1.05562(18) 0.095(3) Uani 0.5 1 d D U P F 2
H744 H 0.108434 0.291969 1.039567 0.113 Uiso 0.5 1 calc R U P F 2
C118 C 0.0286(7) 0.6714(4) 0.6916(3) 0.134(3) Uani 1 1 d . U . . .
H118 H 0.013051 0.696276 0.694802 0.161 Uiso 1 1 calc R U . . .
C201 C 0.5169(7) 0.02722(15) 0.8266(2) 0.205(4) Uani 1 1 d D U . . .
C202 C 0.5290(7) 0.00539(14) 0.8567(2) 0.237(5) Uani 1 1 d D U . . .
H15 H 0.492462 -0.002175 0.871326 0.285 Uiso 1 1 calc R U . . .
C203 C 0.6463(8) 0.00500(18) 0.8452(2) 0.274(5) Uani 1 1 d D U . . .
H16 H 0.690733 -0.002585 0.851498 0.329 Uiso 1 1 calc R U . . .
C204 C 0.5703(7) 0.0378(2) 0.8060(3) 0.237(5) Uani 1 1 d D U . . .
H17 H 0.562547 0.052954 0.784995 0.285 Uiso 1 1 calc R U . . .
C752 C 0.0492(5) 0.3726(3) 1.0656(3) 0.079(2) Uani 0.5 1 d D U P G 2
H752 H 0.076590 0.361852 1.083308 0.095 Uiso 0.5 1 calc R U P G 2
C119 C -0.0073(8) 0.6509(3) 0.6834(4) 0.142(3) Uani 1 1 d . U . . .
H119 H -0.054325 0.657308 0.681482 0.171 Uiso 1 1 calc R U . . .
C516 C -0.0216(5) 0.4539(2) 1.1316(3) 0.081(3) Uani 0.5 1 d D U P C 1
H516 H 0.009653 0.440041 1.146508 0.097 Uiso 0.5 1 calc R U P C 1
C324 C -0.0676(6) 0.28963(17) 0.8147(3) 0.178(4) Uani 1 1 d D U . . .
H324 H -0.052131 0.296648 0.833555 0.214 Uiso 1 1 calc R U . . .
C331 C 0.4664(6) 0.23412(14) 0.8107(3) 0.165(3) Uani 1 1 d D U . . .
C166 C 0.2360(7) 0.4161(3) 0.6795(4) 0.142(3) Uani 1 1 d . U . . .
C536 C 0.0370(5) 0.39668(19) 0.92404(14) 0.087(3) Uani 0.5 1 d D U P A 1
H536 H 0.007429 0.383838 0.918405 0.104 Uiso 0.5 1 calc R U P A 1
C633 C 0.4083(8) 0.0947(4) 0.53002(14) 0.092(3) Uani 0.5 1 d . U P B 2
H18 H 0.371543 0.083640 0.532288 0.111 Uiso 0.5 1 calc R U P B 2
C544 C -0.0244(5) 0.2960(2) 1.0574(2) 0.092(2) Uani 0.5 1 d D U P F 1
H544 H -0.057914 0.307698 1.042900 0.111 Uiso 0.5 1 calc R U P F 1
C541 C 0.0695(4) 0.2589(2) 1.09943(15) 0.096(3) Uani 0.5 1 d D U P F 1
H541 H 0.102754 0.246766 1.113971 0.115 Uiso 0.5 1 calc R U P F 1
C635 C 0.5260(10) 0.0904(4) 0.5151(2) 0.092(2) Uani 0.5 1 d . U P B 2
H19 H 0.570858 0.077640 0.507234 0.110 Uiso 0.5 1 calc R U P B 2
C333 C 0.5994(8) 0.22106(17) 0.8123(3) 0.212(4) Uani 1 1 d D U . . .
H333 H 0.647018 0.216177 0.812310 0.255 Uiso 1 1 calc R U . . .
C512 C -0.1370(5) 0.48698(15) 1.1230(2) 0.088(3) Uani 0.5 1 d D U P C 1
H512 H -0.183462 0.495537 1.131958 0.106 Uiso 0.5 1 calc R U P C 1
C636 C 0.5175(10) 0.1267(4) 0.5231(2) 0.092(2) Uani 0.5 1 d . U P B 2
H20 H 0.555577 0.136860 0.520544 0.110 Uiso 0.5 1 calc R U P B 2
C753 C 0.0443(4) 0.4079(3) 1.05261(19) 0.079(2) Uani 0.5 1 d D U P G 2
H753 H 0.068997 0.421096 1.061893 0.095 Uiso 0.5 1 calc R U P G 2
C542 C 0.0641(4) 0.2952(2) 1.08540(16) 0.095(3) Uani 0.5 1 d D U P F 1
H542 H 0.095709 0.306499 1.091432 0.114 Uiso 0.5 1 calc R U P F 1
C304 C -0.0586(8) 0.58321(17) 0.6301(4) 0.204(4) Uani 1 1 d D U . . .
H304 H -0.022976 0.578236 0.611256 0.245 Uiso 1 1 calc R U . . .
C553 C 0.0689(6) 0.4009(2) 1.03053(14) 0.078(2) Uani 0.5 1 d D U P G 1
H553 H 0.109539 0.408916 1.024307 0.093 Uiso 0.5 1 calc R U P G 1
C441 C 0.6514(3) 0.16038(18) 0.31910(15) 0.150(3) Uani 1 1 d D U . . .
H21 H 0.690761 0.154095 0.302493 0.180 Uiso 1 1 calc R U . . .
C323 C -0.1548(9) 0.2864(3) 0.7868(4) 0.207(4) Uani 1 1 d D U . . .
H323 H -0.202060 0.291144 0.785767 0.249 Uiso 1 1 calc R U . . .
C422 C 0.4836(3) 0.1910(2) 0.56454(15) 0.111(3) Uani 0.5 1 d D U P E 1
H22 H 0.516652 0.172570 0.575126 0.134 Uiso 0.5 1 calc R U P E 1
C513 C -0.1145(4) 0.49492(12) 1.0874(2) 0.086(3) Uani 0.5 1 d D U P C 1
H513 H -0.146068 0.508773 1.072633 0.103 Uiso 0.5 1 calc R U P C 1
C452 C 0.6031(5) 0.0986(2) 0.4249(2) 0.100(3) Uani 0.5 1 d D U P D 1
H23 H 0.639642 0.108827 0.426389 0.120 Uiso 0.5 1 calc R U P D 1
C165 C 0.2296(8) 0.4459(3) 0.6727(4) 0.142(3) Uani 1 1 d . U . . .
C424 C 0.4043(5) 0.2097(3) 0.5294(2) 0.108(3) Uani 0.5 1 d D U P E 1
H24 H 0.377334 0.205942 0.513532 0.130 Uiso 0.5 1 calc R U P E 1
C442 C 0.6310(3) 0.1348(2) 0.34484(16) 0.151(3) Uani 1 1 d D U . . .
H25 H 0.659076 0.111054 0.344438 0.181 Uiso 1 1 calc R U . . .
C745 C 0.0774(4) 0.2500(2) 1.06791(18) 0.098(3) Uani 0.5 1 d D U P F 2
H745 H 0.116111 0.231814 1.060546 0.117 Uiso 0.5 1 calc R U P F 2
C332 C 0.4893(6) 0.2422(2) 0.8387(4) 0.191(4) Uani 1 1 d D U . . .
H332 H 0.457032 0.252400 0.857240 0.229 Uiso 1 1 calc R U . . .
C433 C 0.4336(4) 0.1004(4) 0.5031(2) 0.095(2) Uani 0.5 1 d . U P B 1
H26 H 0.407484 0.096115 0.487003 0.114 Uiso 0.5 1 calc R U P B 1
C704 C -0.1515(4) 0.4343(2) 1.1955(3) 0.104(3) Uani 0.5 1 d D U P H 2
H704 H -0.163436 0.421355 1.179647 0.124 Uiso 0.5 1 calc R U P H 2
C505 C -0.0920(5) 0.4296(2) 1.2414(3) 0.111(3) Uani 0.5 1 d D U P H 1
H505 H -0.060060 0.414948 1.255522 0.133 Uiso 0.5 1 calc R U P H 1
C545 C -0.0231(4) 0.2597(2) 1.0701(2) 0.094(2) Uani 0.5 1 d D U P F 1
H545 H -0.054299 0.247930 1.064377 0.113 Uiso 0.5 1 calc R U P F 1
C402 C 0.3239(4) 0.0221(3) 0.6977(2) 0.100(3) Uani 0.5 1 d D U P I 1
H27 H 0.312024 0.003186 0.689083 0.120 Uiso 0.5 1 calc R U P I 1
C705 C -0.1740(5) 0.4257(2) 1.2311(3) 0.104(3) Uani 0.5 1 d D U P H 2
H705 H -0.199267 0.407948 1.238284 0.125 Uiso 0.5 1 calc R U P H 2
C243 C 0.9653(6) 0.17225(18) 0.3762(3) 0.198(4) Uani 1 1 d D U . . .
H28 H 1.001689 0.163279 0.389530 0.237 Uiso 1 1 calc R U . . .
C604 C 0.3180(4) 0.0708(2) 0.6841(3) 0.104(3) Uani 0.5 1 d D U P I 2
H29 H 0.301733 0.088003 0.665683 0.125 Uiso 0.5 1 calc R U P I 2
C742 C -0.0322(3) 0.3035(2) 1.08793(14) 0.095(3) Uani 0.5 1 d D U P F 2
H742 H -0.071344 0.321320 1.095628 0.114 Uiso 0.5 1 calc R U P F 2
C23 C 0.6094(8) 0.3239(5) 0.5294(4) 0.157(3) Uani 1 1 d . U . . .
H30 H 0.656029 0.321836 0.530303 0.189 Uiso 1 1 calc R U . . .
C741 C -0.0316(3) 0.2677(2) 1.10192(14) 0.096(3) Uani 0.5 1 d D U P F 2
H741 H -0.068025 0.261752 1.118014 0.116 Uiso 0.5 1 calc R U P F 2
C605 C 0.2904(5) 0.0795(3) 0.7185(2) 0.104(3) Uani 0.5 1 d D U P I 2
H31 H 0.257485 0.101302 0.722772 0.125 Uiso 0.5 1 calc R U P I 2
C701 C -0.1224(3) 0.46841(19) 1.2441(3) 0.108(3) Uani 0.5 1 d D U P H 2
H701 H -0.110955 0.481142 1.260340 0.130 Uiso 0.5 1 calc R U P H 2
C404 C 0.3787(3) 0.0669(2) 0.6906(2) 0.100(3) Uani 0.5 1 d D U P I 1
H32 H 0.407075 0.081130 0.677164 0.120 Uiso 0.5 1 calc R U P I 1
C702 C -0.1023(3) 0.4752(2) 1.2080(2) 0.106(3) Uani 0.5 1 d D U P H 2
H702 H -0.077103 0.492971 1.201486 0.127 Uiso 0.5 1 calc R U P H 2
C401 C 0.2963(5) 0.0283(2) 0.7327(3) 0.102(3) Uani 0.5 1 d D U P I 1
H33 H 0.267826 0.014389 0.746561 0.123 Uiso 0.5 1 calc R U P I 1
C242 C 0.8493(6) 0.18464(17) 0.3712(3) 0.187(4) Uani 1 1 d D U . . .
H34 H 0.804105 0.184281 0.381254 0.224 Uiso 1 1 calc R U . . .
C436 C 0.5059(6) 0.1168(4) 0.5492(3) 0.091(3) Uani 0.5 1 d D U P B 1
H35 H 0.530948 0.122308 0.565157 0.109 Uiso 0.5 1 calc R U P B 1
C502 C -0.1784(4) 0.47097(16) 1.1989(2) 0.106(3) Uani 0.5 1 d D U P H 1
H502 H -0.211282 0.485716 1.185323 0.127 Uiso 0.5 1 calc R U P H 1
C405 C 0.3535(3) 0.0751(2) 0.7253(2) 0.101(3) Uani 0.5 1 d D U P I 1
H36 H 0.364735 0.093901 0.734464 0.122 Uiso 0.5 1 calc R U P I 1
C504 C -0.0739(4) 0.43835(16) 1.2051(2) 0.111(3) Uani 0.5 1 d D U P H 1
H504 H -0.027898 0.428490 1.196173 0.133 Uiso 0.5 1 calc R U P H 1
C435 C 0.5188(5) 0.0793(4) 0.5420(2) 0.090(2) Uani 0.5 1 d . U P B 1
H37 H 0.551043 0.060354 0.552491 0.108 Uiso 0.5 1 calc R U P B 1
C303 C -0.1784(10) 0.5920(3) 0.6536(5) 0.225(4) Uani 1 1 d D U . . .
H303 H -0.222555 0.592598 0.649103 0.270 Uiso 1 1 calc R U . . .
C525 C 0.1373(4) 0.3340(2) 0.8305(3) 0.148(3) Uani 1 1 d D U . . .
H525 H 0.122466 0.336919 0.808377 0.178 Uiso 1 1 calc R U . . .
C524 C 0.1129(3) 0.3606(2) 0.8545(2) 0.149(3) Uani 1 1 d D U . . .
H524 H 0.080784 0.381568 0.846938 0.179 Uiso 1 1 calc R U . . .
C523 C 0.1301(3) 0.35996(16) 0.8876(2) 0.114(2) Uani 1 1 d D U . . .
C521 C 0.2048(4) 0.2997(2) 0.8731(2) 0.151(3) Uani 1 1 d D U . . .
H521 H 0.236955 0.278689 0.880380 0.181 Uiso 1 1 calc R U . . .
N502 N 0.1834(4) 0.30418(19) 0.8418(2) 0.119(2) Uani 1 1 d D U . . .
C425 C 0.3923(5) 0.2459(3) 0.5369(2) 0.108(3) Uani 0.5 1 d D U P E 1
H38 H 0.359392 0.264528 0.526556 0.130 Uiso 0.5 1 calc R U P E 1
C602 C 0.3848(3) 0.01763(19) 0.7041(2) 0.101(3) Uani 0.5 1 d D U P I 2
H39 H 0.417701 -0.004291 0.700327 0.121 Uiso 0.5 1 calc R U P I 2
C601 C 0.3603(3) 0.02394(16) 0.7391(3) 0.104(3) Uani 0.5 1 d D U P I 2
H40 H 0.375998 0.007081 0.757861 0.125 Uiso 0.5 1 calc R U P I 2
C233 C 0.0284(9) 0.3611(2) 0.5635(3) 0.268(5) Uani 1 1 d D U . . .
H41 H -0.019143 0.365027 0.563769 0.322 Uiso 1 1 calc R U . . .
C234 C 0.1203(8) 0.37226(19) 0.5859(2) 0.235(5) Uani 1 1 d D U . . .
H42 H 0.136090 0.383793 0.601554 0.282 Uiso 1 1 calc R U . . .
C231 C 0.1666(7) 0.35041(18) 0.5633(2) 0.203(4) Uani 1 1 d D U . . .
C232 C 0.1407(8) 0.3347(3) 0.5415(3) 0.231(5) Uani 1 1 d D U . . .
H43 H 0.171814 0.319575 0.525852 0.278 Uiso 1 1 calc R U . . .
C756 C -0.0264(5) 0.3698(3) 1.0262(2) 0.078(2) Uani 0.5 1 d D U P G 2
H756 H -0.050930 0.356456 1.017044 0.094 Uiso 0.5 1 calc R U P G 2
C755 C -0.0311(4) 0.4057(2) 1.0131(2) 0.076(2) Uani 0.5 1 d D U P G 2
H755 H -0.058420 0.416682 0.995395 0.091 Uiso 0.5 1 calc R U P G 2
C552 C 0.0723(6) 0.3652(3) 1.04302(18) 0.080(3) Uani 0.5 1 d D U P G 1
H552 H 0.115147 0.348991 1.045286 0.096 Uiso 0.5 1 calc R U P G 1
C535 C 0.0107(6) 0.4239(2) 0.94581(17) 0.084(3) Uani 0.5 1 d D U P A 1
H535 H -0.036234 0.429464 0.954787 0.100 Uiso 0.5 1 calc R U P A 1
C556 C -0.0488(6) 0.3773(3) 1.04866(18) 0.078(3) Uani 0.5 1 d D U P G 1
H556 H -0.089293 0.369126 1.054907 0.093 Uiso 0.5 1 calc R U P G 1
C555 C -0.0530(6) 0.4127(2) 1.03633(14) 0.078(2) Uani 0.5 1 d D U P G 1
H555 H -0.096099 0.428659 1.034167 0.093 Uiso 0.5 1 calc R U P G 1
C501 C -0.2024(5) 0.4641(2) 1.2348(3) 0.111(3) Uani 0.5 1 d D U P H 1
H501 H -0.248264 0.473804 1.244057 0.133 Uiso 0.5 1 calc R U P H 1
C713 C -0.1063(5) 0.46988(18) 1.0832(3) 0.078(2) Uani 0.5 1 d D U P C 2
H713 H -0.130663 0.466551 1.065912 0.093 Uiso 0.5 1 calc R U P C 2
C712 C -0.1292(6) 0.4619(2) 1.1191(3) 0.081(2) Uani 0.5 1 d D U P C 2
H712 H -0.168989 0.453146 1.125865 0.097 Uiso 0.5 1 calc R U P C 2
C716 C -0.0337(5) 0.47986(14) 1.1344(3) 0.080(2) Uani 0.5 1 d D U P C 2
H716 H -0.009090 0.483257 1.151603 0.096 Uiso 0.5 1 calc R U P C 2
C715 C -0.0103(5) 0.48791(13) 1.0992(3) 0.080(2) Uani 0.5 1 d D U P C 2
H715 H 0.029514 0.496630 1.092622 0.096 Uiso 0.5 1 calc R U P C 2
C651 C 0.6159(6) 0.08340(19) 0.40759(16) 0.099(3) Uani 0.5 1 d D U P D 2
H44 H 0.661728 0.082904 0.398123 0.118 Uiso 0.5 1 calc R U P D 2
C652 C 0.6001(6) 0.0553(3) 0.4333(2) 0.095(3) Uani 0.5 1 d D U P D 2
H45 H 0.635706 0.036184 0.440803 0.114 Uiso 0.5 1 calc R U P D 2
C655 C 0.4922(5) 0.1136(2) 0.41031(16) 0.093(3) Uani 0.5 1 d D U P D 2
H46 H 0.456867 0.132780 0.402662 0.112 Uiso 0.5 1 calc R U P D 2
C654 C 0.4778(7) 0.0851(2) 0.4359(2) 0.091(3) Uani 0.5 1 d D U P D 2
H47 H 0.432205 0.085400 0.445574 0.109 Uiso 0.5 1 calc R U P D 2
C413 C 0.3737(3) 0.0250(3) 0.58175(15) 0.137(3) Uani 1 1 d G U . . .
H48 H 0.343720 0.025000 0.565772 0.164 Uiso 1 1 calc R U . . .
C412 C 0.3478(3) 0.0326(3) 0.61581(17) 0.142(3) Uani 1 1 d G U . . .
H49 H 0.300239 0.037814 0.623102 0.170 Uiso 1 1 calc R U . . .
C411 C 0.3916(3) 0.0326(2) 0.63918(12) 0.106(2) Uani 1 1 d G U . . .
C416 C 0.4613(3) 0.0250(3) 0.62851(15) 0.143(3) Uani 1 1 d G U . . .
H50 H 0.491209 0.024996 0.644487 0.172 Uiso 1 1 calc R U . . .
C415 C 0.4871(3) 0.0174(3) 0.59445(17) 0.142(3) Uani 1 1 d G U . . .
H51 H 0.534692 0.012182 0.587157 0.171 Uiso 1 1 calc R U . . .
C414 C 0.4433(4) 0.0174(2) 0.57107(12) 0.105(2) Uani 1 1 d G U . . .
C625 C 0.3744(5) 0.2398(3) 0.55860(12) 0.107(3) Uani 0.5 1 d D U P E 2
H52 H 0.329443 0.254003 0.563550 0.128 Uiso 0.5 1 calc R U P E 2
C624 C 0.3875(6) 0.2040(2) 0.54992(14) 0.108(3) Uani 0.5 1 d D U P E 2
H53 H 0.348344 0.195562 0.549480 0.129 Uiso 0.5 1 calc R U P E 2
C622 C 0.4997(6) 0.1969(3) 0.5441(2) 0.107(3) Uani 0.5 1 d D U P E 2
H54 H 0.545062 0.183172 0.539201 0.128 Uiso 0.5 1 calc R U P E 2
C621 C 0.4929(5) 0.2324(3) 0.55242(19) 0.107(3) Uani 0.5 1 d D U P E 2
H55 H 0.531516 0.241251 0.552988 0.129 Uiso 0.5 1 calc R U P E 2
C522 C 0.1771(3) 0.32789(18) 0.8946(3) 0.152(3) Uani 1 1 d D U . . .
H522 H 0.192676 0.324404 0.916609 0.182 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0022(3) 0.1312(2) 0.92739(13) 0.226(2) Uani 1 1 d D U . . .
Cl1 Cl -0.1129(5) 0.1006(3) 0.9699(2) 0.300(4) Uani 1 1 d D U . . .
C983 C -0.0735(7) 0.1597(4) 0.9407(2) 0.255(5) Uani 1 1 d D U . . .
C982 C -0.1258(8) 0.1457(4) 0.9598(4) 0.261(5) Uani 1 1 d D U . . .
C987 C -0.1898(8) 0.1669(5) 0.9710(4) 0.261(6) Uani 1 1 d D U . . .
H56 H -0.225472 0.156639 0.983081 0.313 Uiso 1 1 calc R U . . .
C986 C -0.1986(10) 0.2040(5) 0.9636(5) 0.269(6) Uani 1 1 d D U . . .
H57 H -0.240558 0.219765 0.971569 0.323 Uiso 1 1 calc R U . . .
C985 C -0.1463(10) 0.2178(5) 0.9448(5) 0.270(6) Uani 1 1 d D U . . .
H58 H -0.154099 0.243179 0.939593 0.324 Uiso 1 1 calc R U . . .
C984 C -0.0828(10) 0.1967(5) 0.9329(4) 0.264(6) Uani 1 1 d D U . . .
H59 H -0.047760 0.206990 0.920082 0.317 Uiso 1 1 calc R U . . .
C736 C 0.0411(4) 0.41109(16) 0.90770(19) 0.088(3) Uani 0.5 1 d D U P A 2
H736 H 0.015010 0.408152 0.890968 0.105 Uiso 0.5 1 calc R U P A 2
C735 C 0.0151(5) 0.43867(19) 0.9295(2) 0.087(3) Uani 0.5 1 d D U P A 2
H735 H -0.028408 0.454283 0.927499 0.104 Uiso 0.5 1 calc R U P A 2
C732 C 0.1424(6) 0.3926(3) 0.9350(2) 0.088(3) Uani 0.5 1 d D U P A 2
H732 H 0.185885 0.377098 0.937087 0.105 Uiso 0.5 1 calc R U P A 2
C733 C 0.1168(5) 0.4202(2) 0.9569(3) 0.086(3) Uani 0.5 1 d D U P A 2
H733 H 0.143024 0.423014 0.973627 0.103 Uiso 0.5 1 calc R U P A 2
C5_1 C 1.0686(10) 0.1653(6) 0.2940(5) 0.259(7) Uani 1 1 d D U . . .
H_1 H 1.069407 0.140179 0.302396 0.388 Uiso 1 1 calc R U . . .
HA_1 H 1.035022 0.174354 0.277806 0.388 Uiso 1 1 calc R U . . .
HB_1 H 1.113522 0.167053 0.281904 0.388 Uiso 1 1 calc R U . . .
C1_1 C 0.9776(5) 0.18551(18) 0.3429(3) 0.190(4) Uani 1 1 d D U . . .
C4_1 C 1.1033(8) 0.1741(6) 0.3499(5) 0.251(8) Uani 1 1 d D U . . .
HC_1 H 1.091553 0.188363 0.369844 0.376 Uiso 1 1 calc R U . . .
HD_1 H 1.105043 0.148799 0.358227 0.376 Uiso 1 1 calc R U . . .
HE_1 H 1.147791 0.176167 0.337395 0.376 Uiso 1 1 calc R U . . .
C2_1 C 1.0493(5) 0.1881(4) 0.3251(4) 0.214(5) Uani 1 1 d D U . . .
C3_1 C 1.0482(7) 0.2275(4) 0.3115(5) 0.211(6) Uani 1 1 d D U . . .
HF_1 H 1.036000 0.242226 0.331089 0.316 Uiso 1 1 calc R U . . .
HG_1 H 1.093226 0.229061 0.299332 0.316 Uiso 1 1 calc R U . . .
HH_1 H 1.014726 0.236361 0.295234 0.316 Uiso 1 1 calc R U . . .
C1_2 C 0.9009(6) 0.17152(18) 0.3910(2) 0.210(4) Uani 1 1 d D U . . .
C5_2 C 0.8401(11) 0.1882(5) 0.4497(5) 0.262(8) Uani 1 1 d D U . . .
H_2 H 0.798247 0.198281 0.439361 0.393 Uiso 1 1 calc R U . . .
HA_2 H 0.828922 0.179432 0.474208 0.393 Uiso 1 1 calc R U . . .
HB_2 H 0.865129 0.206792 0.448228 0.393 Uiso 1 1 calc R U . . .
C4_2 C 0.8450(11) 0.1273(5) 0.4328(6) 0.270(8) Uani 1 1 d D U . . .
HC_2 H 0.803901 0.136967 0.421721 0.406 Uiso 1 1 calc R U . . .
HD_2 H 0.873430 0.106516 0.421295 0.406 Uiso 1 1 calc R U . . .
HE_2 H 0.832360 0.119799 0.457537 0.406 Uiso 1 1 calc R U . . .
C2_2 C 0.8847(8) 0.1565(3) 0.4296(3) 0.243(5) Uani 1 1 d D U . . .
C3_2 C 0.9493(9) 0.1418(7) 0.4468(5) 0.277(8) Uani 1 1 d D U . . .
HF_2 H 0.974116 0.160552 0.444591 0.415 Uiso 1 1 calc R U . . .
HG_2 H 0.936911 0.134315 0.471573 0.415 Uiso 1 1 calc R U . . .
HH_2 H 0.977982 0.121032 0.435331 0.415 Uiso 1 1 calc R U . . .
C1_3 C 0.3842(4) 0.31987(19) 0.17866(19) 0.128(2) Uani 1 1 d D U . . .
C5_3 C 0.3702(9) 0.3253(5) 0.1154(4) 0.195(5) Uani 1 1 d D U . . .
H_3 H 0.328320 0.316963 0.121495 0.293 Uiso 1 1 calc R U . . .
HA_3 H 0.368433 0.341136 0.093543 0.293 Uiso 1 1 calc R U . . .
HB_3 H 0.409141 0.304518 0.112560 0.293 Uiso 1 1 calc R U . . .
C4_3 C 0.3164(7) 0.3781(4) 0.1489(5) 0.196(6) Uani 1 1 d D U . . .
HC_3 H 0.275310 0.369325 0.156900 0.294 Uiso 1 1 calc R U . . .
HD_3 H 0.322016 0.392995 0.165991 0.294 Uiso 1 1 calc R U . . .
HE_3 H 0.312185 0.392593 0.126341 0.294 Uiso 1 1 calc R U . . .
C2_3 C 0.3779(6) 0.3463(3) 0.1450(3) 0.161(4) Uani 1 1 d D U . . .
C3_3 C 0.4442(7) 0.3577(5) 0.1326(4) 0.201(6) Uani 1 1 d D U . . .
HF_3 H 0.481932 0.336219 0.130561 0.301 Uiso 1 1 calc R U . . .
HG_3 H 0.441767 0.371828 0.109824 0.301 Uiso 1 1 calc R U . . .
HH_3 H 0.451598 0.372230 0.149473 0.301 Uiso 1 1 calc R U . . .
C1_4 C 0.3331(4) 0.27810(19) 0.2186(2) 0.121(2) Uani 1 1 d D U . . .
C5_4 C 0.2986(6) 0.2181(3) 0.2310(4) 0.162(4) Uani 1 1 d D U . . .
H_4 H 0.341929 0.207812 0.239890 0.242 Uiso 1 1 calc R U . . .
HA_4 H 0.264144 0.206184 0.244204 0.242 Uiso 1 1 calc R U . . .
HB_4 H 0.303856 0.214403 0.206275 0.242 Uiso 1 1 calc R U . . .
C4_4 C 0.2606(8) 0.2602(5) 0.2752(3) 0.192(5) Uani 1 1 d D U . . .
HC_4 H 0.302508 0.249991 0.285524 0.287 Uiso 1 1 calc R U . . .
HD_4 H 0.242473 0.285230 0.280329 0.287 Uiso 1 1 calc R U . . .
HE_4 H 0.227176 0.246240 0.285040 0.287 Uiso 1 1 calc R U . . .
C2_4 C 0.2761(4) 0.2588(3) 0.2350(3) 0.145(3) Uani 1 1 d D U . . .
C3_4 C 0.2083(6) 0.2751(5) 0.2212(5) 0.195(6) Uani 1 1 d D U . . .
HF_4 H 0.194369 0.300926 0.223857 0.292 Uiso 1 1 calc R U . . .
HG_4 H 0.213410 0.271571 0.196470 0.292 Uiso 1 1 calc R U . . .
HH_4 H 0.173698 0.263351 0.234399 0.292 Uiso 1 1 calc R U . . .
C5_5 C 0.7884(11) 0.2037(6) 0.6354(5) 0.267(8) Uani 1 1 d D U . . .
H_5 H 0.822109 0.180571 0.635395 0.401 Uiso 1 1 calc R U . . .
HA_5 H 0.785863 0.214134 0.657159 0.401 Uiso 1 1 calc R U . . .
HB_5 H 0.743903 0.199971 0.633571 0.401 Uiso 1 1 calc R U . . .
C1_5 C 0.7563(6) 0.2657(4) 0.60423(10) 0.211(4) Uani 1 1 d D U . . .
C4_5 C 0.8826(8) 0.2342(7) 0.6006(6) 0.253(7) Uani 1 1 d D U . . .
HC_5 H 0.914682 0.210521 0.600684 0.380 Uiso 1 1 calc R U . . .
HD_5 H 0.892600 0.248769 0.578696 0.380 Uiso 1 1 calc R U . . .
HE_5 H 0.886907 0.246220 0.620256 0.380 Uiso 1 1 calc R U . . .
C2_5 C 0.8092(7) 0.2295(4) 0.60416(19) 0.226(5) Uani 1 1 d D U . . .
C3_5 C 0.8079(10) 0.2098(6) 0.5723(5) 0.248(7) Uani 1 1 d D U . . .
HF_5 H 0.842000 0.186784 0.572809 0.372 Uiso 1 1 calc R U . . .
HG_5 H 0.762833 0.205373 0.573427 0.372 Uiso 1 1 calc R U . . .
HH_5 H 0.818034 0.224758 0.550687 0.372 Uiso 1 1 calc R U . . .
C5_6 C 0.8083(11) 0.3670(7) 0.5812(5) 0.302(9) Uani 1 1 d D U . . .
H_6 H 0.844193 0.344814 0.579343 0.452 Uiso 1 1 calc R U . . .
HA_6 H 0.787230 0.373075 0.559772 0.452 Uiso 1 1 calc R U . . .
HB_6 H 0.827917 0.386647 0.584472 0.452 Uiso 1 1 calc R U . . .
C1_6 C 0.7270(7) 0.3289(4) 0.60838(10) 0.215(4) Uani 1 1 d D U . . .
C4_6 C 0.7952(12) 0.3538(7) 0.6435(5) 0.272(8) Uani 1 1 d D U . . .
HC_6 H 0.827253 0.330210 0.642218 0.407 Uiso 1 1 calc R U . . .
HD_6 H 0.820390 0.372377 0.642021 0.407 Uiso 1 1 calc R U . . .
HE_6 H 0.764853 0.353884 0.665723 0.407 Uiso 1 1 calc R U . . .
C2_6 C 0.7533(8) 0.3616(4) 0.61317(18) 0.243(5) Uani 1 1 d D U . . .
C3_6 C 0.7012(11) 0.3981(5) 0.6127(7) 0.280(8) Uani 1 1 d D U . . .
HF_6 H 0.676363 0.401293 0.592777 0.421 Uiso 1 1 calc R U . . .
HG_6 H 0.669216 0.398935 0.634382 0.421 Uiso 1 1 calc R U . . .
HH_6 H 0.724753 0.417428 0.610680 0.421 Uiso 1 1 calc R U . . .
C5_7 C 0.0307(14) 0.4280(7) 0.6228(8) 0.321(9) Uani 1 1 d D U . . .
H_7 H 0.077376 0.418636 0.627872 0.481 Uiso 1 1 calc R U . . .
HA_7 H 0.030074 0.445711 0.602191 0.481 Uiso 1 1 calc R U . . .
HB_7 H 0.002405 0.439586 0.642811 0.481 Uiso 1 1 calc R U . . .
C1_7 C 0.0517(8) 0.3775(3) 0.5859(3) 0.263(5) Uani 1 1 d D U . . .
C4_7 C -0.0040(14) 0.3690(7) 0.6481(5) 0.311(9) Uani 1 1 d D U . . .
HC_7 H 0.041179 0.357335 0.654445 0.467 Uiso 1 1 calc R U . . .
HD_7 H -0.032219 0.381428 0.667661 0.467 Uiso 1 1 calc R U . . .
HE_7 H -0.025039 0.350867 0.642693 0.467 Uiso 1 1 calc R U . . .
C2_7 C 0.0025(9) 0.3967(5) 0.6157(5) 0.284(6) Uani 1 1 d D U . . .
C3_7 C -0.0704(9) 0.4134(8) 0.6080(7) 0.309(9) Uani 1 1 d D U . . .
HF_7 H -0.097655 0.424892 0.628251 0.463 Uiso 1 1 calc R U . . .
HG_7 H -0.069902 0.431449 0.587692 0.463 Uiso 1 1 calc R U . . .
HH_7 H -0.090242 0.394540 0.603011 0.463 Uiso 1 1 calc R U . . .
C5_8 C -0.0069(13) 0.2999(7) 0.5343(7) 0.321(9) Uani 1 1 d D U . . .
H_8 H 0.012524 0.282685 0.552920 0.481 Uiso 1 1 calc R U . . .
HA_8 H -0.047344 0.316991 0.544305 0.481 Uiso 1 1 calc R U . . .
HB_8 H -0.019534 0.286987 0.517595 0.481 Uiso 1 1 calc R U . . .
C1_8 C 0.0718(8) 0.3394(2) 0.5408(3) 0.263(5) Uani 1 1 d D U . . .
C4_8 C 0.1046(12) 0.2933(7) 0.4961(7) 0.302(9) Uani 1 1 d D U . . .
HC_8 H 0.130124 0.276682 0.513274 0.452 Uiso 1 1 calc R U . . .
HD_8 H 0.085910 0.279677 0.482596 0.452 Uiso 1 1 calc R U . . .
HE_8 H 0.134881 0.306141 0.480436 0.452 Uiso 1 1 calc R U . . .
C2_8 C 0.0461(10) 0.3206(4) 0.5153(4) 0.286(6) Uani 1 1 d D U . . .
C3_8 C 0.0076(14) 0.3460(7) 0.4873(6) 0.319(10) Uani 1 1 d D U . . .
HF_8 H -0.029985 0.363723 0.498652 0.478 Uiso 1 1 calc R U . . .
HG_8 H 0.038656 0.358452 0.471651 0.478 Uiso 1 1 calc R U . . .
HH_8 H -0.010315 0.331988 0.473811 0.478 Uiso 1 1 calc R U . . .
C1_9 C 0.5938(7) -0.00597(14) 0.8663(2) 0.264(5) Uani 1 1 d D U . . .
C5_9 C 0.5647(13) -0.0142(6) 0.9333(5) 0.317(9) Uani 1 1 d D U . . .
H_9 H 0.516628 -0.006301 0.930344 0.475 Uiso 1 1 calc R U . . .
HA_9 H 0.570304 -0.032350 0.953480 0.475 Uiso 1 1 calc R U . . .
HB_9 H 0.580846 0.006425 0.937116 0.475 Uiso 1 1 calc R U . . .
C4_9 C 0.5833(11) -0.0656(4) 0.8987(7) 0.276(8) Uani 1 1 d D U . . .
HC_9 H 0.535795 -0.059421 0.894733 0.415 Uiso 1 1 calc R U . . .
HD_9 H 0.611813 -0.078571 0.879525 0.415 Uiso 1 1 calc R U . . .
HE_9 H 0.588150 -0.080965 0.920761 0.415 Uiso 1 1 calc R U . . .
C2_9 C 0.6060(9) -0.0306(3) 0.9004(3) 0.284(6) Uani 1 1 d D U . . .
C3_9 C 0.6804(9) -0.0424(6) 0.9066(8) 0.307(9) Uani 1 1 d D U . . .
HF_9 H 0.708477 -0.053009 0.886058 0.460 Uiso 1 1 calc R U . . .
HG_9 H 0.695366 -0.021464 0.910654 0.460 Uiso 1 1 calc R U . . .
HH_9 H 0.684824 -0.060238 0.927019 0.460 Uiso 1 1 calc R U . . .
C4_10 C 0.7267(12) 0.0606(7) 0.8113(7) 0.313(8) Uani 1 1 d D U . . .
H_10 H 0.691151 0.079422 0.822421 0.470 Uiso 1 1 calc R U . . .
HA_10 H 0.749957 0.043995 0.829216 0.470 Uiso 1 1 calc R U . . .
HB_10 H 0.759400 0.071560 0.795248 0.470 Uiso 1 1 calc R U . . .
C5_10 C 0.7498(9) 0.0102(6) 0.7734(7) 0.292(8) Uani 1 1 d D U . . .
HC_10 H 0.784475 0.021047 0.758865 0.438 Uiso 1 1 calc R U . . .
HD_10 H 0.770647 -0.007396 0.791449 0.438 Uiso 1 1 calc R U . . .
HE_10 H 0.730025 -0.001823 0.758879 0.438 Uiso 1 1 calc R U . . .
C1_10 C 0.6350(7) 0.0270(2) 0.8148(3) 0.270(5) Uani 1 1 d D U . . .
C2_10 C 0.6942(8) 0.0396(4) 0.7907(4) 0.285(6) Uani 1 1 d D U . . .
C3_10 C 0.6675(13) 0.0672(7) 0.7603(6) 0.318(9) Uani 1 1 d D U . . .
HF_10 H 0.631372 0.086883 0.769781 0.478 Uiso 1 1 calc R U . . .
HG_10 H 0.704720 0.076970 0.747040 0.478 Uiso 1 1 calc R U . . .
HH_10 H 0.649458 0.055288 0.744852 0.478 Uiso 1 1 calc R U . . .
C3_11 C 0.6118(7) 0.5407(7) 0.7665(6) 0.248(7) Uani 1 1 d D U . . .
H3A_11 H 0.629235 0.517201 0.757418 0.373 Uiso 1 1 calc R U . . .
H3B_11 H 0.634620 0.558163 0.752259 0.373 Uiso 1 1 calc R U . . .
H3C_11 H 0.620564 0.538611 0.790695 0.373 Uiso 1 1 calc R U . . .
C5_11 C 0.5038(11) 0.5272(6) 0.7930(5) 0.260(8) Uani 1 1 d D U . . .
H5A_11 H 0.454340 0.533688 0.793721 0.389 Uiso 1 1 calc R U . . .
H5B_11 H 0.521988 0.502519 0.786778 0.389 Uiso 1 1 calc R U . . .
H5C_11 H 0.515079 0.528878 0.815951 0.389 Uiso 1 1 calc R U . . .
C4_11 C 0.5061(10) 0.5901(5) 0.7795(5) 0.235(6) Uani 1 1 d D U . . .
H4A_11 H 0.457226 0.597652 0.778498 0.353 Uiso 1 1 calc R U . . .
H4B_11 H 0.514315 0.588319 0.803723 0.353 Uiso 1 1 calc R U . . .
H4C_11 H 0.528371 0.607870 0.765286 0.353 Uiso 1 1 calc R U . . .
C2_11 C 0.5352(7) 0.5533(5) 0.7654(4) 0.216(5) Uani 1 1 d D U . . .
C1_11 C 0.5174(6) 0.55344(17) 0.7284(4) 0.195(4) Uani 1 1 d D U . . .
C1_12 C 0.5477(6) 0.55290(18) 0.6653(4) 0.204(4) Uani 1 1 d D U . . .
C5_12 C 0.6616(9) 0.5230(5) 0.6335(6) 0.262(9) Uani 1 1 d D U . . .
H5A_12 H 0.645332 0.501095 0.635431 0.392 Uiso 1 1 calc R U . . .
H5B_12 H 0.693683 0.524324 0.612085 0.392 Uiso 1 1 calc R U . . .
H5C_12 H 0.684362 0.522563 0.653713 0.392 Uiso 1 1 calc R U . . .
C4_12 C 0.5730(10) 0.5572(6) 0.5981(4) 0.240(7) Uani 1 1 d D U . . .
H4A_12 H 0.534158 0.577979 0.596387 0.360 Uiso 1 1 calc R U . . .
H4B_12 H 0.608390 0.559390 0.578311 0.360 Uiso 1 1 calc R U . . .
H4C_12 H 0.558489 0.535083 0.597846 0.360 Uiso 1 1 calc R U . . .
C2_12 C 0.6015(7) 0.5559(4) 0.6326(4) 0.224(5) Uani 1 1 d D U . . .
C3_12 C 0.6255(8) 0.5906(4) 0.6296(5) 0.218(6) Uani 1 1 d D U . . .
H3A_12 H 0.586370 0.611322 0.629050 0.327 Uiso 1 1 calc R U . . .
H3B_12 H 0.648103 0.590404 0.649785 0.327 Uiso 1 1 calc R U . . .
H3C_12 H 0.657424 0.592164 0.608157 0.327 Uiso 1 1 calc R U . . .
C3_13 C -0.2241(10) 0.5722(6) 0.7450(5) 0.255(8) Uani 1 1 d D U . . .
H3A_13 H -0.262479 0.577677 0.763636 0.382 Uiso 1 1 calc R U . . .
H3B_13 H -0.225410 0.550675 0.734922 0.382 Uiso 1 1 calc R U . . .
H3C_13 H -0.181507 0.567907 0.754705 0.382 Uiso 1 1 calc R U . . .
C5_13 C -0.2988(8) 0.6108(7) 0.7038(6) 0.267(8) Uani 1 1 d D U . . .
H5A_13 H -0.334845 0.614580 0.723769 0.401 Uiso 1 1 calc R U . . .
H5B_13 H -0.305399 0.632140 0.686786 0.401 Uiso 1 1 calc R U . . .
H5C_13 H -0.300503 0.589831 0.692880 0.401 Uiso 1 1 calc R U . . .
C4_13 C -0.2306(11) 0.6376(6) 0.7343(7) 0.269(8) Uani 1 1 d D U . . .
H4A_13 H -0.268202 0.640804 0.753540 0.403 Uiso 1 1 calc R U . . .
H4B_13 H -0.187713 0.634386 0.743404 0.403 Uiso 1 1 calc R U . . .
H4C_13 H -0.237111 0.658983 0.717279 0.403 Uiso 1 1 calc R U . . .
C2_13 C -0.2287(8) 0.6042(5) 0.7165(5) 0.241(5) Uani 1 1 d D U . . .
C1_13 C -0.1704(7) 0.5982(3) 0.6860(4) 0.220(4) Uani 1 1 d D U . . .
C5_14 C -0.1895(13) 0.6170(6) 0.5779(7) 0.302(9) Uani 1 1 d D U . . .
H5A_14 H -0.197890 0.615174 0.554352 0.453 Uiso 1 1 calc R U . . .
H5B_14 H -0.232279 0.620035 0.593822 0.453 Uiso 1 1 calc R U . . .
H5C_14 H -0.170543 0.637861 0.577458 0.453 Uiso 1 1 calc R U . . .
C1_14 C -0.1249(8) 0.5849(3) 0.6275(4) 0.230(4) Uani 1 1 d D U . . .
C4_14 C -0.1699(13) 0.5502(6) 0.5898(7) 0.293(8) Uani 1 1 d D U . . .
H4A_14 H -0.177887 0.549254 0.566013 0.439 Uiso 1 1 calc R U . . .
H4B_14 H -0.138613 0.527792 0.597496 0.439 Uiso 1 1 calc R U . . .
H4C_14 H -0.212998 0.553342 0.605484 0.439 Uiso 1 1 calc R U . . .
C2_14 C -0.1384(9) 0.5823(5) 0.5905(5) 0.256(5) Uani 1 1 d D U . . .
C3_14 C -0.0735(11) 0.5775(8) 0.5634(6) 0.296(9) Uani 1 1 d D U . . .
H3A_14 H -0.085087 0.576000 0.540430 0.444 Uiso 1 1 calc R U . . .
H3B_14 H -0.053682 0.598161 0.562176 0.444 Uiso 1 1 calc R U . . .
H3C_14 H -0.040668 0.555410 0.570325 0.444 Uiso 1 1 calc R U . . .
C1_15 C 0.5583(6) 0.2360(2) 0.8411(3) 0.218(4) Uani 1 1 d D U . . .
C5_15 C 0.6418(11) 0.2168(6) 0.8878(6) 0.287(9) Uani 1 1 d D U . . .
H5A_15 H 0.674523 0.202038 0.871189 0.430 Uiso 1 1 calc R U . . .
H5B_15 H 0.666166 0.227003 0.901744 0.430 Uiso 1 1 calc R U . . .
H5C_15 H 0.615023 0.201831 0.903314 0.430 Uiso 1 1 calc R U . . .
C4_15 C 0.6410(11) 0.2714(6) 0.8481(7) 0.280(8) Uani 1 1 d D U . . .
H4A_15 H 0.673663 0.258096 0.830319 0.420 Uiso 1 1 calc R U . . .
H4B_15 H 0.613374 0.293153 0.836771 0.420 Uiso 1 1 calc R U . . .
H4C_15 H 0.665454 0.278060 0.864512 0.420 Uiso 1 1 calc R U . . .
C2_15 C 0.5944(8) 0.2473(5) 0.8680(5) 0.246(5) Uani 1 1 d D U . . .
C3_15 C 0.5446(10) 0.2694(7) 0.8953(6) 0.264(8) Uani 1 1 d D U . . .
H3A_15 H 0.513333 0.289279 0.883470 0.397 Uiso 1 1 calc R U . . .
H3B_15 H 0.518695 0.253968 0.910647 0.397 Uiso 1 1 calc R U . . .
H3C_15 H 0.569839 0.279139 0.909077 0.397 Uiso 1 1 calc R U . . .
C5_16 C 0.5972(7) 0.1698(5) 0.7376(6) 0.238(7) Uani 1 1 d D U . . .
H5A_16 H 0.550977 0.181619 0.732801 0.357 Uiso 1 1 calc R U . . .
H5B_16 H 0.625815 0.162447 0.715943 0.357 Uiso 1 1 calc R U . . .
H5C_16 H 0.596194 0.148644 0.754497 0.357 Uiso 1 1 calc R U . . .
C1_16 C 0.5783(6) 0.21270(13) 0.7840(3) 0.204(4) Uani 1 1 d D U . . .
C4_16 C 0.6982(7) 0.1778(6) 0.7603(6) 0.259(8) Uani 1 1 d D U . . .
H4A_16 H 0.716660 0.194677 0.769913 0.388 Uiso 1 1 calc R U . . .
H4B_16 H 0.697261 0.156620 0.777139 0.388 Uiso 1 1 calc R U . . .
H4C_16 H 0.726883 0.170424 0.738585 0.388 Uiso 1 1 calc R U . . .
C2_16 C 0.6261(7) 0.1962(2) 0.7527(4) 0.232(5) Uani 1 1 d D U . . .
C3_16 C 0.6347(12) 0.2264(5) 0.7226(5) 0.292(9) Uani 1 1 d D U . . .
H3A_16 H 0.590009 0.239429 0.716306 0.438 Uiso 1 1 calc R U . . .
H3B_16 H 0.656219 0.243188 0.730262 0.438 Uiso 1 1 calc R U . . .
H3C_16 H 0.663115 0.215648 0.702186 0.438 Uiso 1 1 calc R U . . .
C1_17 C -0.1355(7) 0.2972(3) 0.8147(4) 0.207(4) Uani 1 1 d D U . . .
C5_17 C -0.2574(9) 0.3365(7) 0.8293(6) 0.263(8) Uani 1 1 d D U . . .
H5A_17 H -0.274497 0.318285 0.821011 0.395 Uiso 1 1 calc R U . . .
H5B_17 H -0.289583 0.346979 0.848836 0.395 Uiso 1 1 calc R U . . .
H5C_17 H -0.252352 0.355459 0.810350 0.395 Uiso 1 1 calc R U . . .
C4_17 C -0.1986(13) 0.2924(6) 0.8745(5) 0.293(9) Uani 1 1 d D U . . .
H4A_17 H -0.210920 0.271718 0.867849 0.439 Uiso 1 1 calc R U . . .
H4B_17 H -0.156584 0.284146 0.884969 0.439 Uiso 1 1 calc R U . . .
H4C_17 H -0.235109 0.304637 0.891348 0.439 Uiso 1 1 calc R U . . .
C2_17 C -0.1878(8) 0.3188(5) 0.8417(4) 0.242(5) Uani 1 1 d D U . . .
C3_17 C -0.1686(11) 0.3506(6) 0.8537(7) 0.271(8) Uani 1 1 d D U . . .
H3A_17 H -0.205491 0.362290 0.870736 0.407 Uiso 1 1 calc R U . . .
H3B_17 H -0.126980 0.341750 0.864461 0.407 Uiso 1 1 calc R U . . .
H3C_17 H -0.161203 0.367976 0.833535 0.407 Uiso 1 1 calc R U . . .
C3_18 C -0.0989(11) 0.2681(7) 0.6948(4) 0.268(8) Uani 1 1 d D U . . .
H3A_18 H -0.050430 0.257064 0.694976 0.402 Uiso 1 1 calc R U . . .
H3B_18 H -0.115080 0.259082 0.676506 0.402 Uiso 1 1 calc R U . . .
H3C_18 H -0.106040 0.294306 0.690327 0.402 Uiso 1 1 calc R U . . .
C5_18 C -0.2127(8) 0.2773(6) 0.7268(6) 0.251(7) Uani 1 1 d D U . . .
H5A_18 H -0.218668 0.303472 0.724748 0.377 Uiso 1 1 calc R U . . .
H5B_18 H -0.224574 0.270576 0.705835 0.377 Uiso 1 1 calc R U . . .
H5C_18 H -0.242360 0.269966 0.747340 0.377 Uiso 1 1 calc R U . . .
C4_18 C -0.1340(12) 0.2180(4) 0.7335(6) 0.261(7) Uani 1 1 d D U . . .
H4A_18 H -0.087360 0.204565 0.735973 0.391 Uiso 1 1 calc R U . . .
H4B_18 H -0.164750 0.211479 0.753977 0.391 Uiso 1 1 calc R U . . .
H4C_18 H -0.146964 0.212089 0.712471 0.391 Uiso 1 1 calc R U . . .
C2_18 C -0.1385(7) 0.2586(4) 0.7305(4) 0.228(5) Uani 1 1 d D U . . .
C1_18 C -0.1119(6) 0.2696(2) 0.7608(3) 0.198(4) Uani 1 1 d D U . . .
C5_19 C -0.1419(10) 0.1229(6) 0.7138(5) 0.247(7) Uani 1 1 d D U . . .
H_19 H -0.177636 0.127822 0.733768 0.370 Uiso 1 1 calc R U . . .
HA_19 H -0.130283 0.145336 0.703194 0.370 Uiso 1 1 calc R U . . .
HB_19 H -0.158174 0.112294 0.696574 0.370 Uiso 1 1 calc R U . . .
C1_19 C -0.0556(6) 0.1088(2) 0.7567(3) 0.157(3) Uani 1 1 d D U . . .
C4_19 C -0.0955(12) 0.0593(5) 0.7377(5) 0.233(6) Uani 1 1 d D U . . .
HC_19 H -0.055498 0.042151 0.745726 0.350 Uiso 1 1 calc R U . . .
HD_19 H -0.133446 0.061604 0.756785 0.350 Uiso 1 1 calc R U . . .
HE_19 H -0.107749 0.050582 0.717950 0.350 Uiso 1 1 calc R U . . .
C2_19 C -0.0791(7) 0.0965(4) 0.7262(4) 0.193(4) Uani 1 1 d D U . . .
C3_19 C -0.0238(9) 0.0890(6) 0.6948(4) 0.234(7) Uani 1 1 d D U . . .
HF_19 H 0.016731 0.072143 0.702524 0.351 Uiso 1 1 calc R U . . .
HG_19 H -0.040257 0.078521 0.677603 0.351 Uiso 1 1 calc R U . . .
HH_19 H -0.012366 0.111563 0.684223 0.351 Uiso 1 1 calc R U . . .
C5_20 C -0.1229(9) 0.1806(4) 0.8557(5) 0.206(6) Uani 1 1 d D U . . .
H_20 H -0.075420 0.175850 0.859492 0.309 Uiso 1 1 calc R U . . .
HA_20 H -0.132315 0.200681 0.837501 0.309 Uiso 1 1 calc R U . . .
HB_20 H -0.152690 0.186803 0.877430 0.309 Uiso 1 1 calc R U . . .
C1_20 C -0.0850(5) 0.1315(2) 0.8128(3) 0.142(3) Uani 1 1 d D U . . .
C4_20 C -0.1305(7) 0.1185(5) 0.8768(4) 0.190(5) Uani 1 1 d D U . . .
HC_20 H -0.083744 0.111585 0.881984 0.286 Uiso 1 1 calc R U . . .
HD_20 H -0.160955 0.129011 0.896792 0.286 Uiso 1 1 calc R U . . .
HE_20 H -0.143622 0.097206 0.872151 0.286 Uiso 1 1 calc R U . . .
C2_20 C -0.1358(5) 0.1467(4) 0.8442(3) 0.166(3) Uani 1 1 d D U . . .
C3_20 C -0.2107(6) 0.1554(6) 0.8386(5) 0.218(6) Uani 1 1 d D U . . .
HF_20 H -0.235082 0.140953 0.856173 0.328 Uiso 1 1 calc R U . . .
HG_20 H -0.213570 0.149886 0.815239 0.328 Uiso 1 1 calc R U . . .
HH_20 H -0.231260 0.181020 0.840671 0.328 Uiso 1 1 calc R U . . .
C3_21 C -0.3238(7) 0.2810(4) 1.0417(5) 0.224(7) Uani 1 1 d D U . . .
H3A_21 H -0.280357 0.281749 1.048149 0.336 Uiso 1 1 calc R U . . .
H3B_21 H -0.316238 0.272929 1.018330 0.336 Uiso 1 1 calc R U . . .
H3C_21 H -0.354498 0.305005 1.041656 0.336 Uiso 1 1 calc R U . . .
C5_21 C -0.3752(9) 0.2709(5) 1.1038(5) 0.229(6) Uani 1 1 d D U . . .
H5A_21 H -0.395688 0.254555 1.121258 0.344 Uiso 1 1 calc R U . . .
H5B_21 H -0.334453 0.274064 1.111439 0.344 Uiso 1 1 calc R U . . .
H5C_21 H -0.407849 0.294205 1.101184 0.344 Uiso 1 1 calc R U . . .
C4_21 C -0.4244(7) 0.2518(5) 1.0597(6) 0.244(7) Uani 1 1 d D U . . .
H4A_21 H -0.442547 0.234746 1.077200 0.366 Uiso 1 1 calc R U . . .
H4B_21 H -0.456276 0.275521 1.059871 0.366 Uiso 1 1 calc R U . . .
H4C_21 H -0.418016 0.243445 1.036545 0.366 Uiso 1 1 calc R U . . .
C2_21 C -0.3556(6) 0.2545(3) 1.0682(4) 0.201(4) Uani 1 1 d D U . . .
C1_21 C -0.3054(5) 0.2167(3) 1.0712(2) 0.166(3) Uani 1 1 d D U . . .
C1_22 C -0.2719(6) 0.1504(3) 1.0737(2) 0.154(3) Uani 1 1 d D U . . .
C5_22 C -0.3122(11) 0.1120(6) 1.0374(4) 0.230(6) Uani 1 1 d D U . . .
H5A_22 H -0.276346 0.115327 1.018130 0.344 Uiso 1 1 calc R U . . .
H5B_22 H -0.321655 0.088511 1.037358 0.344 Uiso 1 1 calc R U . . .
H5C_22 H -0.353422 0.131026 1.034408 0.344 Uiso 1 1 calc R U . . .
C4_22 C -0.2299(7) 0.0805(3) 1.0764(5) 0.191(5) Uani 1 1 d D U . . .
H4A_22 H -0.212478 0.080157 1.098318 0.286 Uiso 1 1 calc R U . . .
H4B_22 H -0.246075 0.058797 1.076843 0.286 Uiso 1 1 calc R U . . .
H4C_22 H -0.193475 0.081335 1.056824 0.286 Uiso 1 1 calc R U . . .
C2_22 C -0.2888(6) 0.1140(3) 1.0721(3) 0.165(3) Uani 1 1 d D U . . .
C3_22 C -0.3466(8) 0.1087(4) 1.1014(4) 0.203(6) Uani 1 1 d D U . . .
H3A_22 H -0.333289 0.109795 1.123979 0.304 Uiso 1 1 calc R U . . .
H3B_22 H -0.387614 0.127704 1.097876 0.304 Uiso 1 1 calc R U . . .
H3C_22 H -0.355847 0.085190 1.100825 0.304 Uiso 1 1 calc R U . . .
C1_23 C 0.3719(4) 0.16287(6) 1.15061(7) 0.131(2) Uani 1 1 d D U . . .
C5_23 C 0.4457(7) 0.1720(4) 1.0933(3) 0.159(4) Uani 1 1 d D U . . .
H5A_23 H 0.457827 0.145859 1.092334 0.238 Uiso 1 1 calc R U . . .
H5B_23 H 0.405815 0.182836 1.081508 0.238 Uiso 1 1 calc R U . . .
H5C_23 H 0.483814 0.181942 1.081685 0.238 Uiso 1 1 calc R U . . .
C4_23 C 0.4106(7) 0.2208(3) 1.1331(4) 0.168(5) Uani 1 1 d D U . . .
H4A_23 H 0.400317 0.225959 1.157510 0.252 Uiso 1 1 calc R U . . .
H4B_23 H 0.448710 0.230826 1.121479 0.252 Uiso 1 1 calc R U . . .
H4C_23 H 0.370712 0.231720 1.121302 0.252 Uiso 1 1 calc R U . . .
C2_23 C 0.4296(5) 0.1801(3) 1.1314(3) 0.144(3) Uani 1 1 d D U . . .
C3_23 C 0.4957(5) 0.1649(4) 1.1479(4) 0.161(4) Uani 1 1 d D U . . .
H3A_23 H 0.509612 0.138789 1.147357 0.242 Uiso 1 1 calc R U . . .
H3B_23 H 0.531530 0.175778 1.134649 0.242 Uiso 1 1 calc R U . . .
H3C_23 H 0.487808 0.170643 1.172119 0.242 Uiso 1 1 calc R U . . .
C3_24 C 0.4097(7) 0.0861(6) 1.2387(6) 0.236(7) Uani 1 1 d D U . . .
H3A_24 H 0.412003 0.067305 1.258304 0.353 Uiso 1 1 calc R U . . .
H3B_24 H 0.445210 0.077945 1.219473 0.353 Uiso 1 1 calc R U . . .
H3C_24 H 0.416271 0.107984 1.246091 0.353 Uiso 1 1 calc R U . . .
C5_24 C 0.3379(11) 0.0569(4) 1.2172(5) 0.225(6) Uani 1 1 d D U . . .
H5A_24 H 0.345105 0.039301 1.237650 0.337 Uiso 1 1 calc R U . . .
H5B_24 H 0.293671 0.058254 1.210345 0.337 Uiso 1 1 calc R U . . .
H5C_24 H 0.373786 0.049571 1.197886 0.337 Uiso 1 1 calc R U . . .
C4_24 C 0.2836(9) 0.1026(6) 1.2573(4) 0.242(8) Uani 1 1 d D U . . .
H4A_24 H 0.292243 0.083453 1.276466 0.363 Uiso 1 1 calc R U . . .
H4B_24 H 0.283220 0.125623 1.265142 0.363 Uiso 1 1 calc R U . . .
H4C_24 H 0.239565 0.103973 1.250242 0.363 Uiso 1 1 calc R U . . .
C2_24 C 0.3396(6) 0.0943(3) 1.2263(3) 0.178(4) Uani 1 1 d D U . . .
C1_24 C 0.3287(4) 0.12342(6) 1.19558(7) 0.148(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn3 N12 2.038(8) . ?
Zn3 N403 2.130(6) . ?
Zn3 N11 2.071(7) . ?
Zn3 N9 2.088(8) . ?
Zn3 N10 2.079(8) . ?
Zn1 N2 2.051(7) . ?
Zn1 N1 2.014(8) . ?
Zn1 N3 2.040(8) . ?
Zn1 N401 2.144(6) . ?
Zn1 N4 2.060(7) . ?
Zn6 N503 2.128(5) . ?
Zn6 N109 2.090(8) . ?
Zn6 N111 2.046(7) . ?
Zn6 N112 2.033(8) . ?
Zn6 N110 2.057(8) . ?
Zn2 N8 2.051(8) . ?
Zn2 N5 2.043(9) . ?
Zn2 N402 2.119(5) . ?
Zn2 N7 2.023(8) . ?
Zn2 N6 2.091(9) . ?
Zn5 N106 2.032(9) . ?
Zn5 N107 2.054(9) . ?
Zn5 N108 2.068(10) . ?
Zn5 N105 2.067(8) . ?
Zn5 N502 2.139(7) . ?
Zn4 N501 2.130(6) 2_567 ?
Zn4 N103 2.076(8) . ?
Zn4 N101 2.067(10) . ?
Zn4 N102 2.111(10) . ?
Zn4 N104 2.094(10) . ?
N2 C15 1.341(11) . ?
N2 C12 1.374(12) . ?
N8 C37 1.338(12) . ?
N8 C40 1.358(14) . ?
N503 C541 1.365(8) . ?
N503 C745 1.360(8) . ?
N503 C545 1.356(8) . ?
N503 C741 1.355(7) . ?
N109 C142 1.387(12) . ?
N109 C145 1.356(13) . ?
N12 C57 1.402(13) . ?
N12 C60 1.401(13) . ?
N403 C445 1.349(8) . ?
N403 C441 1.364(7) . ?
N11 C52 1.395(11) . ?
N11 C55 1.330(12) . ?
N111 C155 1.354(12) . ?
N111 C152 1.418(12) . ?
N112 C157 1.385(13) . ?
N112 C160 1.451(12) . ?
N110 C147 1.374(12) . ?
N110 C150 1.403(12) . ?
N1 C17 1.408(11) . ?
N1 C20 1.363(14) . ?
C563 C562 1.418(10) . ?
C563 C561 1.383(10) . ?
C563 C554 1.515(8) . ?
N9 C45 1.336(13) . ?
N9 C42 1.414(13) . ?
N106 C127 1.336(14) . ?
N106 C130 1.365(14) . ?
N5 C25 1.355(14) . ?
N5 C22 1.294(15) . ?
C534 C562 1.493(10) . ?
C534 C533 1.409(11) . ?
C534 C535 1.406(11) . ?
C534 C735 1.416(10) . ?
C534 C733 1.388(11) . ?
N3 C7 1.354(12) . ?
N3 C10 1.365(13) . ?
N401 C605 1.354(8) . ?
N401 C401 1.353(8) . ?
N401 C405 1.349(8) . ?
N401 C601 1.363(6) . ?
C562 C561 1.394(10) 2_567 ?
N402 C421 1.363(7) . ?
N402 C425 1.356(8) . ?
N402 C625 1.363(9) . ?
N402 C621 1.346(9) . ?
N501 C505 1.371(8) . ?
N501 C705 1.360(9) . ?
N501 C701 1.339(7) . ?
N501 C501 1.332(8) . ?
N10 C47 1.327(12) . ?
N10 C50 1.397(11) . ?
N107 C135 1.372(14) . ?
N107 C132 1.448(15) . ?
C551 C543 1.409(8) . ?
C551 C752 1.392(11) . ?
C551 C756 1.397(10) . ?
C551 C552 1.392(11) . ?
C551 C556 1.392(11) . ?
N103 C115 1.332(13) . ?
N103 C112 1.376(14) . ?
N4 C5 1.306(12) . ?
N4 C2 1.425(14) . ?
C543 C744 1.392(8) . ?
C543 C544 1.398(8) . ?
C543 C542 1.395(7) . ?
C543 C742 1.421(7) . ?
C431 C423 1.359(10) . ?
C431 C632 1.543(17) . ?
C431 C432 1.315(17) . ?
C431 C636 1.274(19) . ?
C431 C436 1.407(11) . ?
N101 C105 1.391(14) . ?
N101 C102 1.386(16) . ?
N7 C35 1.380(12) . ?
N7 C32 1.404(14) . ?
C37 C36 1.467(13) . ?
C37 C38 1.430(15) . ?
N108 C137 1.336(14) . ?
N108 C140 1.349(14) . ?
N6 C30 1.364(16) . ?
N6 C27 1.381(15) . ?
C511 C503 1.394(9) . ?
C511 C516 1.446(11) . ?
C511 C512 1.381(9) . ?
C511 C712 1.430(11) . ?
C511 C716 1.404(10) . ?
C561 C514 1.512(9) . ?
C454 C463 1.497(9) . ?
C454 C455 1.402(9) . ?
C454 C453 1.428(11) . ?
C454 C652 1.397(11) . ?
C454 C654 1.459(11) . ?
C155 C156 1.412(14) . ?
C155 C154 1.467(14) . ?
N105 C125 1.366(13) . ?
N105 C122 1.358(13) . ?
C554 C753 1.376(9) . ?
C554 C553 1.414(10) . ?
C554 C755 1.417(10) . ?
C554 C555 1.396(10) . ?
C514 C515 1.425(11) . ?
C514 C513 1.388(8) . ?
C514 C713 1.414(11) . ?
C514 C715 1.419(10) . ?
C423 C422 1.406(7) . ?
C423 C424 1.392(8) . ?
C423 C624 1.406(9) . ?
C423 C622 1.399(9) . ?
C503 C704 1.401(8) . ?
C503 C702 1.390(8) . ?
C503 C502 1.389(7) . ?
C503 C504 1.406(7) . ?
C45 C46 1.409(14) . ?
C45 C44 1.438(14) . ?
C15 C16 1.444(13) . ?
C15 C14 1.451(13) . ?
C531 C532 1.393(11) . ?
C531 C536 1.396(10) . ?
C531 C523 1.417(9) . ?
C531 C736 1.412(8) . ?
C531 C732 1.392(11) . ?
C147 C146 1.414(14) . ?
C147 C148 1.440(15) . ?
C17 C16 1.344(13) . ?
C17 C18 1.425(15) . ?
C434 C462 1.534(10) . ?
C434 C633 1.505(15) . ?
C434 C635 1.298(18) . ?
C434 C433 1.332(12) . ?
C434 C435 1.445(12) . ?
C461 C463 1.414(11) 2_656 ?
C461 C462 1.371(11) . ?
C461 C414 1.545(8) . ?
N102 C110 1.355(15) . ?
N102 C107 1.306(14) . ?
C52 C51 1.380(13) . ?
C52 C53 1.461(14) . ?
C163 C162 1.391(16) . ?
C163 C164 1.155(13) . ?
C16 C65 1.420(13) . ?
C51 C251 1.512(12) . ?
C51 C50 1.398(13) . ?
C157 C156 1.455(14) . ?
C157 C158 1.359(14) . ?
C127 C126 1.370(15) . ?
C127 C128 1.535(17) . ?
C150 C149 1.451(14) . ?
C150 C151 1.410(14) . ?
C463 C462 1.387(11) . ?
C61 C46 1.425(14) 2_656 ?
C61 C62 1.272(14) . ?
C115 C116 1.428(15) . ?
C115 C114 1.453(16) . ?
C46 C47 1.412(13) . ?
C403 C402 1.397(8) . ?
C403 C604 1.390(8) . ?
C403 C404 1.393(8) . ?
C403 C602 1.402(8) . ?
C403 C411 1.422(7) . ?
C36 C35 1.372(13) . ?
C36 C68 1.439(13) . ?
C251 C252 1.377(9) . ?
C251 C254 1.359(8) . ?
C142 C141 1.379(15) . ?
C142 C143 1.379(15) . ?
C62 C63 1.260(14) . ?
C156 C172 1.398(15) . ?
C145 C146 1.425(15) . ?
C145 C144 1.377(14) . ?
C137 C136 1.492(16) . ?
C137 C138 1.318(16) . ?
C12 C13 1.502(13) . ?
C12 C11 1.381(14) . ?
N104 C117 1.331(13) . ?
N104 C120 1.342(15) . ?
C152 C151 1.332(14) . ?
C152 C153 1.511(15) . ?
C135 C134 1.460(16) . ?
C135 C136 1.354(16) . ?
C451 C443 1.402(8) . ?
C451 C456 1.410(9) . ?
C451 C452 1.454(10) . ?
C451 C651 1.413(9) . ?
C451 C655 1.449(10) . ?
C6 C7 1.481(15) . ?
C6 C5 1.420(15) . ?
C6 C64 1.373(14) . ?
C57 C56 1.422(15) . ?
C57 C58 1.428(15) . ?
C35 C34 1.426(14) . ?
C141 C160 1.378(15) . ?
C141 C341 1.549(14) . ?
C134 H134 0.9500 . ?
C134 C133 1.338(17) . ?
C7 C8 1.350(15) . ?
C162 C161 1.163(14) . ?
C164 C116 1.464(15) . ?
C47 C48 1.485(14) . ?
C50 C49 1.397(14) . ?
C146 C161 1.447(15) 2_567 ?
C112 C111 1.348(16) . ?
C112 C113 1.500(17) . ?
C105 C104 1.454(17) . ?
C105 C106 1.371(11) . ?
C25 C22 2.015(19) . ?
C25 C26 1.471(19) . ?
C25 C24 1.340(17) . ?
C43 H 0.9500 . ?
C43 C42 1.375(16) . ?
C43 C44 1.378(16) . ?
C116 C117 1.424(16) . ?
C53 HA 0.9500 . ?
C53 C54 1.309(15) . ?
C5 C4 1.438(15) . ?
C42 C41 1.374(16) . ?
C351 C354 1.376(7) . ?
C351 C151 1.553(12) . ?
C351 C352 1.3741(16) . ?
C144 H144 0.9500 . ?
C144 C143 1.311(16) . ?
C136 C168 1.367(16) . ?
C38 HB 0.9500 . ?
C38 C39 1.315(15) . ?
C55 C56 1.460(14) . ?
C55 C54 1.398(14) . ?
C32 C33 1.398(16) . ?
C32 C31 1.365(17) . ?
C66 C67 1.345(13) . ?
C66 C65 1.208(12) . ?
C44 HC 0.9500 . ?
C172 C171 1.193(14) . ?
C354 H354 0.9500 . ?
C354 C1_23 1.414(9) . ?
C56 C72 1.418(16) . ?
C132 C133 1.421(17) . ?
C132 C131 1.353(18) . ?
C252 HD 0.9500 . ?
C252 C1_4 1.414(9) . ?
C60 C59 1.385(16) . ?
C60 C41 1.399(16) . ?
C160 C159 1.420(15) . ?
C148 H148 0.9500 . ?
C148 C149 1.356(15) . ?
C125 C126 1.442(16) . ?
C125 C124 1.418(14) . ?
C58 HE 0.9500 . ?
C58 C59 1.315(16) . ?
C443 C444 1.400(8) . ?
C443 C442 1.391(7) . ?
C114 H114 0.9500 . ?
C114 C113 1.309(16) . ?
C143 H143 0.9500 . ?
C122 C123 1.371(15) . ?
C122 C121 1.433(16) . ?
C138 H138 0.9500 . ?
C138 C139 1.330(17) . ?
C48 HF 0.9500 . ?
C48 C49 1.374(14) . ?
C130 C131 1.504(18) . ?
C130 C129 1.415(18) . ?
C171 C170 1.323(16) . ?
C14 HG 0.9500 . ?
C14 C13 1.360(14) . ?
C321 C121 1.515(17) . ?
C321 C322 1.381(11) . ?
C321 C324 1.376(10) . ?
C67 C68 1.203(12) . ?
C154 H154 0.9500 . ?
C154 C153 1.322(14) . ?
C149 H149 0.9500 . ?
C63 C64 1.272(14) . ?
C139 H139 0.9500 . ?
C139 C140 1.420(17) . ?
C117 C118 1.468(17) . ?
C13 HH 0.9500 . ?
C22 C21 1.541(19) . ?
C22 C23 1.420(18) . ?
C110 C111 1.420(18) . ?
C110 C109 1.524(18) . ?
C20 C19 1.557(16) . ?
C20 C1 1.392(16) . ?
C158 H158 0.9500 . ?
C158 C159 1.359(16) . ?
C18 HI 0.9500 . ?
C18 C19 1.329(15) . ?
C253 HJ 0.9500 . ?
C253 C1_3 1.382(10) . ?
C253 C1_4 1.371(9) . ?
C140 C121 1.428(16) . ?
C33 HK 0.9500 . ?
C33 C34 1.299(15) . ?
C159 H159 0.9500 . ?
C59 HL 0.9500 . ?
C10 C11 1.469(14) . ?
C10 C9 1.377(15) . ?
C123 H123 0.9500 . ?
C123 C124 1.380(16) . ?
C102 C101 1.330(17) . ?
C102 C103 1.426(18) . ?
C153 H153 0.9500 . ?
C341 C344 1.377(10) . ?
C341 C342 1.364(10) . ?
C49 HM 0.9500 . ?
C2 C3 1.457(14) . ?
C2 C1 1.397(17) . ?
C41 C241 1.543(14) . ?
C241 C244 1.377(10) . ?
C241 C242 1.357(10) . ?
C311 C314 1.378(12) . ?
C311 C312 1.371(12) . ?
C311 C111 1.488(19) . ?
C314 H314 0.9500 . ?
C314 C1_11 1.380(12) . ?
C313 H313 0.9500 . ?
C313 C1_11 1.383(12) . ?
C313 C1_12 1.366(12) . ?
C312 H312 0.9500 . ?
C312 C1_12 1.370(12) . ?
C71 C72 1.193(15) . ?
C71 C70 1.322(17) . ?
C34 HN 0.9500 . ?
C30 C31 1.412(19) . ?
C30 C29 1.423(17) . ?
C104 H104 0.9500 . ?
C104 C103 1.269(17) . ?
C344 H344 0.9500 . ?
C344 C1_22 1.346(15) . ?
C211 C212 1.370(10) . ?
C211 C214 1.372(10) . ?
C211 C11 1.498(15) . ?
C40 C39 1.365(16) . ?
C40 C21 1.434(17) . ?
C54 HO 0.9500 . ?
C352 H352 0.9500 . ?
C352 C1_24 1.387(10) . ?
C126 C169 1.421(16) . ?
C113 H113 0.9500 . ?
C4 HP 0.9500 . ?
C4 C3 1.295(16) . ?
C3 HQ 0.9500 . ?
C169 C170 1.220(15) . ?
C133 H133 0.9500 . ?
C168 C167 1.267(16) . ?
C124 H124 0.9500 . ?
C212 HR 0.9500 . ?
C212 C1_19 1.364(11) . ?
C353 H353 0.9500 . ?
C353 C1_23 1.385(4) . ?
C353 C1_24 1.376(10) . ?
C106 C107 1.400(11) . ?
C106 C165 1.555(17) . ?
C26 C27 1.422(19) . ?
C26 C69 1.451(18) . ?
C39 HS 0.9500 . ?
C214 HT 0.9500 . ?
C214 C1_20 1.369(10) . ?
C27 C28 1.379(18) . ?
C70 C69 1.215(16) . ?
C244 HU 0.9500 . ?
C244 C1_1 1.385(10) . ?
C254 HV 0.9500 . ?
C254 C1_3 1.384(10) . ?
C31 C231 1.54(2) . ?
C533 H533 0.9500 . ?
C533 C532 1.394(12) . ?
C532 H532 0.9500 . ?
C632 HW 0.9500 . ?
C632 C633 1.387(19) . ?
C302 H302 0.9500 . ?
C302 C301 1.386(12) . ?
C302 C1_13 1.387(12) . ?
C342 H342 0.9500 . ?
C342 C1_21 1.369(10) . ?
C131 C331 1.477(17) . ?
C445 HX 0.9500 . ?
C445 C444 1.424(8) . ?
C120 C101 1.379(18) . ?
C120 C119 1.478(18) . ?
C107 C108 1.418(18) . ?
C19 HY 0.9500 . ?
C8 HZ 0.9500 . ?
C8 C9 1.307(15) . ?
C432 H1 0.9500 . ?
C432 C433 1.41(2) . ?
C334 H334 0.9500 . ?
C334 C331 1.399(10) . ?
C334 C1_16 1.374(11) . ?
C101 C301 1.54(2) . ?
C515 H515 0.9500 . ?
C515 C516 1.423(12) . ?
C9 H2 0.9500 . ?
C455 H3 0.9500 . ?
C455 C456 1.425(8) . ?
C129 H129 0.9500 . ?
C129 C128 1.292(17) . ?
C128 H128 0.9500 . ?
C21 C221 1.421(17) . ?
C1 C201 1.526(19) . ?
C223 H4 0.9500 . ?
C223 C1_5 1.320(12) . ?
C223 C1_6 1.386(12) . ?
C222 H5 0.9500 . ?
C222 C221 1.360(12) . ?
C222 C1_6 1.348(11) . ?
C221 C224 1.360(12) . ?
C224 H6 0.9500 . ?
C224 C1_5 1.409(12) . ?
C456 H7 0.9500 . ?
C322 H322 0.9500 . ?
C322 C1_18 1.390(12) . ?
C421 H8 0.9500 . ?
C421 C422 1.415(8) . ?
C29 H9 0.9500 . ?
C29 C28 1.37(2) . ?
C109 H109 0.9500 . ?
C109 C108 1.46(2) . ?
C24 H10 0.9500 . ?
C24 C23 1.339(19) . ?
C167 C166 1.335(17) . ?
C343 H343 0.9500 . ?
C343 C1_21 1.381(11) . ?
C343 C1_22 1.360(11) . ?
C453 H11 0.9500 . ?
C453 C452 1.432(11) . ?
C28 H12 0.9500 . ?
C103 H103 0.9500 . ?
C108 H108 0.9500 . ?
C213 H13 0.9500 . ?
C213 C1_19 1.384(11) . ?
C213 C1_20 1.385(11) . ?
C444 H14 0.9500 . ?
C301 C304 1.401(12) . ?
C744 H744 0.9500 . ?
C744 C745 1.416(8) . ?
C118 H118 0.9500 . ?
C118 C119 1.320(18) . ?
C201 C202 1.367(9) . ?
C201 C204 1.367(12) . ?
C202 H15 0.9500 . ?
C202 C1_9 1.391(12) . ?
C203 H16 0.9500 . ?
C203 C1_9 1.368(12) . ?
C203 C1_10 1.376(11) . ?
C204 H17 0.9500 . ?
C204 C1_10 1.379(12) . ?
C752 H752 0.9500 . ?
C752 C753 1.372(11) . ?
C119 H119 0.9500 . ?
C516 H516 0.9500 . ?
C324 H324 0.9500 . ?
C324 C1_17 1.352(12) . ?
C331 C332 1.368(11) . ?
C166 C165 1.127(15) . ?
C536 H536 0.9500 . ?
C536 C535 1.390(9) . ?
C633 H18 0.9500 . ?
C544 H544 0.9500 . ?
C544 C545 1.417(9) . ?
C541 H541 0.9500 . ?
C541 C542 1.415(8) . ?
C635 H19 0.9500 . ?
C635 C636 1.44(2) . ?
C333 H333 0.9500 . ?
C333 C1_15 1.388(11) . ?
C333 C1_16 1.362(11) . ?
C512 H512 0.9500 . ?
C512 C513 1.409(10) . ?
C636 H20 0.9500 . ?
C753 H753 0.9500 . ?
C542 H542 0.9500 . ?
C304 H304 0.9500 . ?
C304 C1_14 1.371(13) . ?
C553 H553 0.9500 . ?
C553 C552 1.386(11) . ?
C441 H21 0.9500 . ?
C441 C442 1.401(7) . ?
C323 H323 0.9500 . ?
C323 C1_17 1.372(12) . ?
C323 C1_18 1.350(12) . ?
C422 H22 0.9500 . ?
C513 H513 0.9500 . ?
C452 H23 0.9500 . ?
C424 H24 0.9500 . ?
C424 C425 1.419(9) . ?
C442 H25 0.9500 . ?
C745 H745 0.9500 . ?
C332 H332 0.9500 . ?
C332 C1_15 1.396(12) . ?
C433 H26 0.9500 . ?
C704 H704 0.9500 . ?
C704 C705 1.413(9) . ?
C505 H505 0.9500 . ?
C505 C504 1.419(9) . ?
C545 H545 0.9500 . ?
C402 H27 0.9500 . ?
C402 C401 1.417(9) . ?
C705 H705 0.9500 . ?
C243 H28 0.9500 . ?
C243 C1_1 1.337(10) . ?
C243 C1_2 1.361(11) . ?
C604 H29 0.9500 . ?
C604 C605 1.421(9) . ?
C742 H742 0.9500 . ?
C742 C741 1.416(8) . ?
C23 H30 0.9500 . ?
C741 H741 0.9500 . ?
C605 H31 0.9500 . ?
C701 H701 0.9500 . ?
C701 C702 1.410(9) . ?
C404 H32 0.9500 . ?
C404 C405 1.418(8) . ?
C702 H702 0.9500 . ?
C401 H33 0.9500 . ?
C242 H34 0.9500 . ?
C242 C1_2 1.371(11) . ?
C436 H35 0.9500 . ?
C436 C435 1.47(2) . ?
C502 H502 0.9500 . ?
C502 C501 1.418(9) . ?
C405 H36 0.9500 . ?
C504 H504 0.9500 . ?
C435 H37 0.9500 . ?
C303 H303 0.9500 . ?
C303 C1_13 1.367(13) . ?
C303 C1_14 1.370(13) . ?
C525 H525 0.9500 . ?
C525 C524 1.427(8) . ?
C525 N502 1.363(8) . ?
C524 H524 0.9500 . ?
C524 C523 1.395(8) . ?
C523 C522 1.386(7) . ?
C521 H521 0.9500 . ?
C521 N502 1.345(8) . ?
C521 C522 1.411(8) . ?
C425 H38 0.9500 . ?
C602 H39 0.9500 . ?
C602 C601 1.410(8) . ?
C601 H40 0.9500 . ?
C233 H41 0.9500 . ?
C233 C1_7 1.364(12) . ?
C233 C1_8 1.361(12) . ?
C234 H42 0.9500 . ?
C234 C231 1.381(10) . ?
C234 C1_7 1.375(12) . ?
C231 C232 1.359(11) . ?
C232 H43 0.9500 . ?
C232 C1_8 1.390(12) . ?
C756 H756 0.9500 . ?
C756 C755 1.394(11) . ?
C755 H755 0.9500 . ?
C552 H552 0.9500 . ?
C535 H535 0.9500 . ?
C556 H556 0.9500 . ?
C556 C555 1.374(11) . ?
C555 H555 0.9500 . ?
C501 H501 0.9500 . ?
C713 H713 0.9500 . ?
C713 C712 1.420(12) . ?
C712 H712 0.9500 . ?
C716 H716 0.9500 . ?
C716 C715 1.398(11) . ?
C715 H715 0.9500 . ?
C651 H44 0.9500 . ?
C651 C652 1.436(11) . ?
C652 H45 0.9500 . ?
C655 H46 0.9500 . ?
C655 C654 1.435(10) . ?
C654 H47 0.9500 . ?
C413 H48 0.9500 . ?
C413 C412 1.3900 . ?
C413 C414 1.3900 . ?
C412 H49 0.9500 . ?
C412 C411 1.3900 . ?
C411 C416 1.3900 . ?
C416 H50 0.9500 . ?
C416 C415 1.3900 . ?
C415 H51 0.9500 . ?
C415 C414 1.3900 . ?
C625 H52 0.9500 . ?
C625 C624 1.420(9) . ?
C624 H53 0.9500 . ?
C622 H54 0.9500 . ?
C622 C621 1.423(9) . ?
C621 H55 0.9500 . ?
C522 H522 0.9500 . ?
Cl2 C983 1.706(13) . ?
Cl1 C982 1.696(13) . ?
C983 C982 1.389(11) . ?
C983 C984 1.391(11) . ?
C982 C987 1.397(11) . ?
C987 H56 0.9500 . ?
C987 C986 1.393(11) . ?
C986 H57 0.9500 . ?
C986 C985 1.384(11) . ?
C985 H58 0.9500 . ?
C985 C984 1.393(11) . ?
C984 H59 0.9500 . ?
C736 H736 0.9500 . ?
C736 C735 1.400(9) . ?
C735 H735 0.9500 . ?
C732 H732 0.9500 . ?
C732 C733 1.401(12) . ?
C733 H733 0.9500 . ?
C5_1 H_1 0.9800 . ?
C5_1 HA_1 0.9800 . ?
C5_1 HB_1 0.9800 . ?
C5_1 C2_1 1.540(11) . ?
C1_1 C2_1 1.544(9) . ?
C4_1 HC_1 0.9800 . ?
C4_1 HD_1 0.9800 . ?
C4_1 HE_1 0.9800 . ?
C4_1 C2_1 1.542(10) . ?
C2_1 C3_1 1.541(9) . ?
C3_1 HF_1 0.9800 . ?
C3_1 HG_1 0.9800 . ?
C3_1 HH_1 0.9800 . ?
C1_2 C2_2 1.551(10) . ?
C5_2 H_2 0.9800 . ?
C5_2 HA_2 0.9800 . ?
C5_2 HB_2 0.9800 . ?
C5_2 C2_2 1.552(10) . ?
C4_2 HC_2 0.9800 . ?
C4_2 HD_2 0.9800 . ?
C4_2 HE_2 0.9800 . ?
C4_2 C2_2 1.538(10) . ?
C2_2 C3_2 1.533(10) . ?
C3_2 HF_2 0.9800 . ?
C3_2 HG_2 0.9800 . ?
C3_2 HH_2 0.9800 . ?
C1_3 C2_3 1.550(9) . ?
C5_3 H_3 0.9800 . ?
C5_3 HA_3 0.9800 . ?
C5_3 HB_3 0.9800 . ?
C5_3 C2_3 1.555(10) . ?
C4_3 HC_3 0.9800 . ?
C4_3 HD_3 0.9800 . ?
C4_3 HE_3 0.9800 . ?
C4_3 C2_3 1.526(10) . ?
C2_3 C3_3 1.525(10) . ?
C3_3 HF_3 0.9800 . ?
C3_3 HG_3 0.9800 . ?
C3_3 HH_3 0.9800 . ?
C1_4 C2_4 1.555(9) . ?
C5_4 H_4 0.9800 . ?
C5_4 HA_4 0.9800 . ?
C5_4 HB_4 0.9800 . ?
C5_4 C2_4 1.545(10) . ?
C4_4 HC_4 0.9800 . ?
C4_4 HD_4 0.9800 . ?
C4_4 HE_4 0.9800 . ?
C4_4 C2_4 1.554(10) . ?
C2_4 C3_4 1.531(10) . ?
C3_4 HF_4 0.9800 . ?
C3_4 HG_4 0.9800 . ?
C3_4 HH_4 0.9800 . ?
C5_5 H_5 0.9800 . ?
C5_5 HA_5 0.9800 . ?
C5_5 HB_5 0.9800 . ?
C5_5 C2_5 1.541(10) . ?
C1_5 C2_5 1.535(10) . ?
C4_5 HC_5 0.9800 . ?
C4_5 HD_5 0.9800 . ?
C4_5 HE_5 0.9800 . ?
C4_5 C2_5 1.552(10) . ?
C2_5 C3_5 1.557(10) . ?
C3_5 HF_5 0.9800 . ?
C3_5 HG_5 0.9800 . ?
C3_5 HH_5 0.9800 . ?
C5_6 H_6 0.9800 . ?
C5_6 HA_6 0.9800 . ?
C5_6 HB_6 0.9800 . ?
C5_6 C2_6 1.570(10) . ?
C1_6 C2_6 1.547(10) . ?
C4_6 HC_6 0.9800 . ?
C4_6 HD_6 0.9800 . ?
C4_6 HE_6 0.9800 . ?
C4_6 C2_6 1.537(10) . ?
C2_6 C3_6 1.536(11) . ?
C3_6 HF_6 0.9800 . ?
C3_6 HG_6 0.9800 . ?
C3_6 HH_6 0.9800 . ?
C5_7 H_7 0.9800 . ?
C5_7 HA_7 0.9800 . ?
C5_7 HB_7 0.9800 . ?
C5_7 C2_7 1.549(11) . ?
C1_7 C2_7 1.546(11) . ?
C4_7 HC_7 0.9800 . ?
C4_7 HD_7 0.9800 . ?
C4_7 HE_7 0.9800 . ?
C4_7 C2_7 1.552(11) . ?
C2_7 C3_7 1.538(11) . ?
C3_7 HF_7 0.9800 . ?
C3_7 HG_7 0.9800 . ?
C3_7 HH_7 0.9800 . ?
C5_8 H_8 0.9800 . ?
C5_8 HA_8 0.9800 . ?
C5_8 HB_8 0.9800 . ?
C5_8 C2_8 1.549(11) . ?
C1_8 C2_8 1.546(11) . ?
C4_8 HC_8 0.9800 . ?
C4_8 HD_8 0.9800 . ?
C4_8 HE_8 0.9800 . ?
C4_8 C2_8 1.543(11) . ?
C2_8 C3_8 1.543(11) . ?
C3_8 HF_8 0.9800 . ?
C3_8 HG_8 0.9800 . ?
C3_8 HH_8 0.9800 . ?
C1_9 C2_9 1.541(10) . ?
C5_9 H_9 0.9800 . ?
C5_9 HA_9 0.9800 . ?
C5_9 HB_9 0.9800 . ?
C5_9 C2_9 1.536(10) . ?
C4_9 HC_9 0.9800 . ?
C4_9 HD_9 0.9800 . ?
C4_9 HE_9 0.9800 . ?
C4_9 C2_9 1.559(10) . ?
C2_9 C3_9 1.532(11) . ?
C3_9 HF_9 0.9800 . ?
C3_9 HG_9 0.9800 . ?
C3_9 HH_9 0.9800 . ?
C4_10 H_10 0.9800 . ?
C4_10 HA_10 0.9800 . ?
C4_10 HB_10 0.9800 . ?
C4_10 C2_10 1.552(11) . ?
C5_10 HC_10 0.9800 . ?
C5_10 HD_10 0.9800 . ?
C5_10 HE_10 0.9800 . ?
C5_10 C2_10 1.530(10) . ?
C1_10 C2_10 1.550(11) . ?
C2_10 C3_10 1.556(11) . ?
C3_10 HF_10 0.9800 . ?
C3_10 HG_10 0.9800 . ?
C3_10 HH_10 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C3_11 C2_11 1.534(10) . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C5_11 C2_11 1.551(11) . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C4_11 C2_11 1.536(11) . ?
C2_11 C1_11 1.549(10) . ?
C1_12 C2_12 1.556(10) . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C5_12 C2_12 1.528(10) . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C4_12 C2_12 1.548(11) . ?
C2_12 C3_12 1.531(11) . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C3_13 C2_13 1.542(11) . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C5_13 C2_13 1.556(11) . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C4_13 C2_13 1.542(11) . ?
C2_13 C1_13 1.536(10) . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
C5_14 C2_14 1.553(11) . ?
C1_14 C2_14 1.540(11) . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C4_14 C2_14 1.548(11) . ?
C2_14 C3_14 1.548(11) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C1_15 C2_15 1.555(10) . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
C5_15 C2_15 1.535(11) . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C4_15 C2_15 1.549(11) . ?
C2_15 C3_15 1.534(11) . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
C5_16 C2_16 1.532(10) . ?
C1_16 C2_16 1.536(10) . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C4_16 C2_16 1.530(10) . ?
C2_16 C3_16 1.562(10) . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C1_17 C2_17 1.540(10) . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
C5_17 C2_17 1.547(11) . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
C4_17 C2_17 1.546(11) . ?
C2_17 C3_17 1.539(11) . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C3_18 C2_18 1.541(10) . ?
C5_18 H5A_18 0.9800 . ?
C5_18 H5B_18 0.9800 . ?
C5_18 H5C_18 0.9800 . ?
C5_18 C2_18 1.535(10) . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
C4_18 C2_18 1.538(10) . ?
C2_18 C1_18 1.541(10) . ?
C5_19 H_19 0.9800 . ?
C5_19 HA_19 0.9800 . ?
C5_19 HB_19 0.9800 . ?
C5_19 C2_19 1.528(10) . ?
C1_19 C2_19 1.536(10) . ?
C4_19 HC_19 0.9800 . ?
C4_19 HD_19 0.9800 . ?
C4_19 HE_19 0.9800 . ?
C4_19 C2_19 1.554(11) . ?
C2_19 C3_19 1.531(10) . ?
C3_19 HF_19 0.9800 . ?
C3_19 HG_19 0.9800 . ?
C3_19 HH_19 0.9800 . ?
C5_20 H_20 0.9800 . ?
C5_20 HA_20 0.9800 . ?
C5_20 HB_20 0.9800 . ?
C5_20 C2_20 1.547(10) . ?
C1_20 C2_20 1.547(10) . ?
C4_20 HC_20 0.9800 . ?
C4_20 HD_20 0.9800 . ?
C4_20 HE_20 0.9800 . ?
C4_20 C2_20 1.556(10) . ?
C2_20 C3_20 1.539(10) . ?
C3_20 HF_20 0.9800 . ?
C3_20 HG_20 0.9800 . ?
C3_20 HH_20 0.9800 . ?
C3_21 H3A_21 0.9800 . ?
C3_21 H3B_21 0.9800 . ?
C3_21 H3C_21 0.9800 . ?
C3_21 C2_21 1.539(10) . ?
C5_21 H5A_21 0.9800 . ?
C5_21 H5B_21 0.9800 . ?
C5_21 H5C_21 0.9800 . ?
C5_21 C2_21 1.559(11) . ?
C4_21 H4A_21 0.9800 . ?
C4_21 H4B_21 0.9800 . ?
C4_21 H4C_21 0.9800 . ?
C4_21 C2_21 1.542(10) . ?
C2_21 C1_21 1.561(10) . ?
C1_22 C2_22 1.551(9) . ?
C5_22 H5A_22 0.9800 . ?
C5_22 H5B_22 0.9800 . ?
C5_22 H5C_22 0.9800 . ?
C5_22 C2_22 1.534(10) . ?
C4_22 H4A_22 0.9800 . ?
C4_22 H4B_22 0.9800 . ?
C4_22 H4C_22 0.9800 . ?
C4_22 C2_22 1.540(10) . ?
C2_22 C3_22 1.539(10) . ?
C3_22 H3A_22 0.9800 . ?
C3_22 H3B_22 0.9800 . ?
C3_22 H3C_22 0.9800 . ?
C1_23 C2_23 1.546(9) . ?
C5_23 H5A_23 0.9800 . ?
C5_23 H5B_23 0.9800 . ?
C5_23 H5C_23 0.9800 . ?
C5_23 C2_23 1.531(10) . ?
C4_23 H4A_23 0.9800 . ?
C4_23 H4B_23 0.9800 . ?
C4_23 H4C_23 0.9800 . ?
C4_23 C2_23 1.529(10) . ?
C2_23 C3_23 1.546(10) . ?
C3_23 H3A_23 0.9800 . ?
C3_23 H3B_23 0.9800 . ?
C3_23 H3C_23 0.9800 . ?
C3_24 H3A_24 0.9800 . ?
C3_24 H3B_24 0.9800 . ?
C3_24 H3C_24 0.9800 . ?
C3_24 C2_24 1.541(10) . ?
C5_24 H5A_24 0.9800 . ?
C5_24 H5B_24 0.9800 . ?
C5_24 H5C_24 0.9800 . ?
C5_24 C2_24 1.550(10) . ?
C4_24 H4A_24 0.9800 . ?
C4_24 H4B_24 0.9800 . ?
C4_24 H4C_24 0.9800 . ?
C4_24 C2_24 1.533(10) . ?
C2_24 C1_24 1.529(9) . ?

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
N12 Zn3 N403 98.9(2) . . ?
N12 Zn3 N11 89.5(3) . . ?
N12 Zn3 N9 87.3(3) . . ?
N12 Zn3 N10 160.6(3) . . ?
N11 Zn3 N403 102.9(2) . . ?
N11 Zn3 N9 161.4(3) . . ?
N11 Zn3 N10 88.4(3) . . ?
N9 Zn3 N403 95.7(2) . . ?
N10 Zn3 N403 100.4(2) . . ?
N10 Zn3 N9 88.5(3) . . ?
N2 Zn1 N401 100.3(2) . . ?
N2 Zn1 N4 163.2(3) . . ?
N1 Zn1 N2 89.3(3) . . ?
N1 Zn1 N3 161.8(3) . . ?
N1 Zn1 N401 97.3(3) . . ?
N1 Zn1 N4 88.8(3) . . ?
N3 Zn1 N2 88.7(3) . . ?
N3 Zn1 N401 100.9(3) . . ?
N3 Zn1 N4 88.0(3) . . ?
N4 Zn1 N401 96.5(3) . . ?
N109 Zn6 N503 97.0(2) . . ?
N111 Zn6 N503 100.8(2) . . ?
N111 Zn6 N109 162.1(2) . . ?
N111 Zn6 N110 87.6(3) . . ?
N112 Zn6 N503 100.0(2) . . ?
N112 Zn6 N109 88.0(3) . . ?
N112 Zn6 N111 89.4(3) . . ?
N112 Zn6 N110 160.7(3) . . ?
N110 Zn6 N503 99.3(2) . . ?
N110 Zn6 N109 89.1(3) . . ?
N8 Zn2 N402 98.2(2) . . ?
N8 Zn2 N6 161.7(3) . . ?
N5 Zn2 N8 88.0(3) . . ?
N5 Zn2 N402 101.6(3) . . ?
N5 Zn2 N6 89.9(4) . . ?
N7 Zn2 N8 88.2(3) . . ?
N7 Zn2 N5 158.7(3) . . ?
N7 Zn2 N402 99.7(2) . . ?
N7 Zn2 N6 87.2(4) . . ?
N6 Zn2 N402 100.1(3) . . ?
N106 Zn5 N107 89.6(4) . . ?
N106 Zn5 N108 161.4(3) . . ?
N106 Zn5 N105 88.3(4) . . ?
N106 Zn5 N502 101.2(3) . . ?
N107 Zn5 N108 87.8(4) . . ?
N107 Zn5 N105 164.0(3) . . ?
N107 Zn5 N502 98.2(3) . . ?
N108 Zn5 N502 97.4(3) . . ?
N105 Zn5 N108 89.1(4) . . ?
N105 Zn5 N502 97.8(3) . . ?
N103 Zn4 N501 100.3(3) . 2_567 ?
N103 Zn4 N102 87.7(4) . . ?
N103 Zn4 N104 89.9(4) . . ?
N101 Zn4 N501 99.2(3) . 2_567 ?
N101 Zn4 N103 160.5(3) . . ?
N101 Zn4 N102 88.7(4) . . ?
N101 Zn4 N104 87.3(4) . . ?
N102 Zn4 N501 101.5(3) . 2_567 ?
N104 Zn4 N501 97.5(3) . 2_567 ?
N104 Zn4 N102 160.9(3) . . ?
C15 N2 Zn1 124.9(6) . . ?
C15 N2 C12 107.0(7) . . ?
C12 N2 Zn1 127.0(6) . . ?
C37 N8 Zn2 127.3(7) . . ?
C37 N8 C40 102.5(9) . . ?
C40 N8 Zn2 129.3(7) . . ?
C541 N503 Zn6 117.7(4) . . ?
C745 N503 Zn6 118.4(5) . . ?
C545 N503 Zn6 120.3(5) . . ?
C545 N503 C541 121.9(6) . . ?
C741 N503 Zn6 118.1(4) . . ?
C741 N503 C745 123.5(6) . . ?
C142 N109 Zn6 128.7(7) . . ?
C145 N109 Zn6 125.5(7) . . ?
C145 N109 C142 105.1(8) . . ?
C57 N12 Zn3 126.8(6) . . ?
C60 N12 Zn3 129.5(8) . . ?
C60 N12 C57 102.3(9) . . ?
C445 N403 Zn3 121.3(5) . . ?
C445 N403 C441 120.9(6) . . ?
C441 N403 Zn3 117.4(4) . . ?
C52 N11 Zn3 126.2(6) . . ?
C55 N11 Zn3 127.3(6) . . ?
C55 N11 C52 105.5(8) . . ?
C155 N111 Zn6 126.3(6) . . ?
C155 N111 C152 105.9(7) . . ?
C152 N111 Zn6 127.6(6) . . ?
C157 N112 Zn6 126.7(6) . . ?
C157 N112 C160 104.2(8) . . ?
C160 N112 Zn6 127.7(7) . . ?
C147 N110 Zn6 125.4(7) . . ?
C147 N110 C150 105.0(8) . . ?
C150 N110 Zn6 127.8(6) . . ?
C17 N1 Zn1 125.6(7) . . ?
C20 N1 Zn1 128.1(7) . . ?
C20 N1 C17 105.7(8) . . ?
C562 C563 C554 119.0(6) . . ?
C561 C563 C562 120.1(6) . . ?
C561 C563 C554 120.9(6) . . ?
C45 N9 Zn3 125.0(7) . . ?
C45 N9 C42 106.4(9) . . ?
C42 N9 Zn3 126.0(8) . . ?
C127 N106 Zn5 127.0(7) . . ?
C127 N106 C130 103.2(10) . . ?
C130 N106 Zn5 129.2(8) . . ?
C25 N5 Zn2 128.1(8) . . ?
C22 N5 Zn2 131.7(8) . . ?
C22 N5 C25 99.0(10) . . ?
C533 C534 C562 121.0(7) . . ?
C535 C534 C562 120.7(6) . . ?
C535 C534 C533 118.3(8) . . ?
C735 C534 C562 120.1(6) . . ?
C733 C534 C562 121.1(7) . . ?
C733 C534 C735 118.8(7) . . ?
C7 N3 Zn1 128.5(7) . . ?
C7 N3 C10 102.6(8) . . ?
C10 N3 Zn1 128.5(6) . . ?
C605 N401 Zn1 121.0(5) . . ?
C605 N401 C601 122.0(7) . . ?
C401 N401 Zn1 120.1(5) . . ?
C405 N401 Zn1 117.4(5) . . ?
C405 N401 C401 122.3(7) . . ?
C601 N401 Zn1 117.0(5) . . ?
C563 C562 C534 119.4(5) . . ?
C561 C562 C563 119.7(6) 2_567 . ?
C561 C562 C534 121.0(6) 2_567 . ?
C421 N402 Zn2 117.6(5) . . ?
C425 N402 Zn2 121.7(6) . . ?
C425 N402 C421 120.7(7) . . ?
C625 N402 Zn2 119.6(5) . . ?
C621 N402 Zn2 119.3(6) . . ?
C621 N402 C625 121.1(7) . . ?
C505 N501 Zn4 115.0(5) . 2_567 ?
C701 N501 C705 119.9(7) . . ?
C501 N501 Zn4 123.7(5) . 2_567 ?
C501 N501 C505 121.3(7) . . ?
C47 N10 Zn3 125.7(6) . . ?
C47 N10 C50 107.7(8) . . ?
C50 N10 Zn3 126.1(6) . . ?
C135 N107 Zn5 126.8(8) . . ?
C135 N107 C132 106.6(9) . . ?
C132 N107 Zn5 125.8(8) . . ?
C752 C551 C543 121.0(6) . . ?
C752 C551 C756 118.8(8) . . ?
C756 C551 C543 120.2(7) . . ?
C552 C551 C543 119.2(6) . . ?
C552 C551 C556 118.6(8) . . ?
C556 C551 C543 122.2(6) . . ?
C115 N103 Zn4 124.9(8) . . ?
C115 N103 C112 108.5(9) . . ?
C112 N103 Zn4 125.7(7) . . ?
C5 N4 Zn1 126.2(7) . . ?
C5 N4 C2 105.4(8) . . ?
C2 N4 Zn1 124.5(6) . . ?
C551 C543 C742 123.6(6) . . ?
C744 C543 C551 128.6(6) . . ?
C744 C543 C742 107.7(6) . . ?
C544 C543 C551 125.5(6) . . ?
C542 C543 C551 125.4(6) . . ?
C542 C543 C544 109.0(6) . . ?
C423 C431 C632 117.9(8) . . ?
C423 C431 C436 119.3(8) . . ?
C432 C431 C423 125.3(10) . . ?
C432 C431 C436 115.4(11) . . ?
C636 C431 C423 119.7(10) . . ?
C636 C431 C632 122.4(10) . . ?
C105 N101 Zn4 123.8(8) . . ?
C102 N101 Zn4 127.1(8) . . ?
C102 N101 C105 107.1(10) . . ?
C35 N7 Zn2 126.2(6) . . ?
C35 N7 C32 104.0(8) . . ?
C32 N7 Zn2 127.6(7) . . ?
N8 C37 C36 121.7(9) . . ?
N8 C37 C38 112.3(9) . . ?
C38 C37 C36 126.0(9) . . ?
C137 N108 Zn5 128.6(8) . . ?
C137 N108 C140 104.5(10) . . ?
C140 N108 Zn5 125.7(8) . . ?
C30 N6 Zn2 128.0(8) . . ?
C30 N6 C27 107.1(10) . . ?
C27 N6 Zn2 124.7(9) . . ?
C503 C511 C516 119.3(7) . . ?
C503 C511 C712 121.0(7) . . ?
C503 C511 C716 120.2(7) . . ?
C512 C511 C503 121.0(6) . . ?
C512 C511 C516 119.7(7) . . ?
C716 C511 C712 118.7(8) . . ?
C563 C561 C562 120.3(6) . 2_567 ?
C563 C561 C514 121.0(5) . . ?
C562 C561 C514 118.7(6) 2_567 . ?
C455 C454 C463 120.9(6) . . ?
C455 C454 C453 121.3(6) . . ?
C453 C454 C463 117.7(6) . . ?
C652 C454 C463 120.8(7) . . ?
C652 C454 C654 120.1(7) . . ?
C654 C454 C463 119.1(7) . . ?
N111 C155 C156 124.8(9) . . ?
N111 C155 C154 112.1(9) . . ?
C156 C155 C154 123.1(10) . . ?
C125 N105 Zn5 125.7(7) . . ?
C122 N105 Zn5 127.8(7) . . ?
C122 N105 C125 105.1(8) . . ?
C753 C554 C563 121.6(6) . . ?
C753 C554 C755 118.0(7) . . ?
C553 C554 C563 120.1(6) . . ?
C755 C554 C563 120.4(6) . . ?
C555 C554 C563 121.7(6) . . ?
C555 C554 C553 118.3(7) . . ?
C515 C514 C561 119.3(7) . . ?
C513 C514 C561 121.2(6) . . ?
C513 C514 C515 119.5(7) . . ?
C713 C514 C561 119.4(7) . . ?
C713 C514 C715 120.5(7) . . ?
C715 C514 C561 120.1(6) . . ?
C431 C423 C422 128.1(7) . . ?
C431 C423 C424 126.6(7) . . ?
C431 C423 C624 126.5(7) . . ?
C431 C423 C622 128.2(8) . . ?
C424 C423 C422 105.3(7) . . ?
C622 C423 C624 105.3(7) . . ?
C511 C503 C704 126.9(7) . . ?
C511 C503 C504 126.0(6) . . ?
C702 C503 C511 126.9(6) . . ?
C702 C503 C704 106.2(7) . . ?
C502 C503 C511 128.3(6) . . ?
C502 C503 C504 105.8(6) . . ?
N9 C45 C46 125.0(9) . . ?
N9 C45 C44 110.5(10) . . ?
C46 C45 C44 124.5(11) . . ?
N2 C15 C16 126.1(8) . . ?
N2 C15 C14 108.3(8) . . ?
C16 C15 C14 125.5(8) . . ?
C532 C531 C536 117.6(7) . . ?
C532 C531 C523 122.1(7) . . ?
C536 C531 C523 120.3(6) . . ?
C736 C531 C523 119.2(6) . . ?
C732 C531 C523 122.8(7) . . ?
C732 C531 C736 118.0(7) . . ?
N110 C147 C146 123.9(10) . . ?
N110 C147 C148 108.7(9) . . ?
C146 C147 C148 127.4(10) . . ?
N1 C17 C18 110.1(9) . . ?
C16 C17 N1 125.9(9) . . ?
C16 C17 C18 124.0(9) . . ?
C633 C434 C462 120.4(8) . . ?
C635 C434 C462 124.9(9) . . ?
C635 C434 C633 114.7(11) . . ?
C433 C434 C462 121.4(8) . . ?
C433 C434 C435 121.6(9) . . ?
C435 C434 C462 117.0(7) . . ?
C463 C461 C414 119.0(7) 2_656 . ?
C462 C461 C463 120.8(7) . 2_656 ?
C462 C461 C414 120.1(7) . . ?
C110 N102 Zn4 125.8(8) . . ?
C107 N102 Zn4 124.9(9) . . ?
C107 N102 C110 107.7(10) . . ?
N11 C52 C53 106.1(8) . . ?
C51 C52 N11 126.2(8) . . ?
C51 C52 C53 127.6(9) . . ?
C164 C163 C162 169.2(11) . . ?
C17 C16 C15 123.5(8) . . ?
C17 C16 C65 120.2(9) . . ?
C65 C16 C15 116.2(8) . . ?
C52 C51 C251 117.9(8) . . ?
C52 C51 C50 125.2(9) . . ?
C50 C51 C251 116.9(8) . . ?
N112 C157 C156 121.5(9) . . ?
C158 C157 N112 112.2(10) . . ?
C158 C157 C156 125.9(11) . . ?
N106 C127 C126 127.1(11) . . ?
N106 C127 C128 110.5(10) . . ?
C126 C127 C128 122.3(11) . . ?
N110 C150 C149 112.0(9) . . ?
N110 C150 C151 123.7(9) . . ?
C151 C150 C149 124.3(9) . . ?
C461 C463 C454 120.3(6) 2_656 . ?
C462 C463 C454 121.4(6) . . ?
C462 C463 C461 118.3(6) . 2_656 ?
C62 C61 C46 174.0(10) . 2_656 ?
N103 C115 C116 124.4(10) . . ?
N103 C115 C114 110.3(10) . . ?
C116 C115 C114 125.2(10) . . ?
C45 C46 C61 118.6(9) . 2_656 ?
C45 C46 C47 126.1(10) . . ?
C47 C46 C61 114.9(9) . 2_656 ?
C461 C462 C434 121.1(6) . . ?
C461 C462 C463 120.9(7) . . ?
C463 C462 C434 118.0(6) . . ?
C402 C403 C411 125.8(7) . . ?
C604 C403 C602 109.3(6) . . ?
C604 C403 C411 125.2(7) . . ?
C404 C403 C402 108.6(6) . . ?
C404 C403 C411 125.5(6) . . ?
C602 C403 C411 125.5(6) . . ?
C35 C36 C37 127.2(9) . . ?
C35 C36 C68 117.9(9) . . ?
C68 C36 C37 114.8(9) . . ?
C252 C251 C51 117.8(6) . . ?
C254 C251 C51 120.0(7) . . ?
C254 C251 C252 122.2(8) . . ?
C141 C142 N109 122.1(9) . . ?
C141 C142 C143 130.8(11) . . ?
C143 C142 N109 107.2(11) . . ?
C63 C62 C61 165.8(11) . . ?
C155 C156 C157 126.4(9) . . ?
C172 C156 C155 118.1(9) . . ?
C172 C156 C157 114.8(9) . . ?
N109 C145 C146 124.0(9) . . ?
N109 C145 C144 111.0(11) . . ?
C144 C145 C146 125.0(11) . . ?
N108 C137 C136 122.1(11) . . ?
C138 C137 N108 113.0(12) . . ?
C138 C137 C136 124.7(11) . . ?
N2 C12 C13 112.2(8) . . ?
N2 C12 C11 126.9(8) . . ?
C11 C12 C13 120.8(10) . . ?
C117 N104 Zn4 124.7(8) . . ?
C117 N104 C120 108.4(10) . . ?
C120 N104 Zn4 126.3(8) . . ?
N111 C152 C153 107.2(9) . . ?
C151 C152 N111 125.9(9) . . ?
C151 C152 C153 126.7(9) . . ?
N107 C135 C134 109.5(11) . . ?
C136 C135 N107 125.1(10) . . ?
C136 C135 C134 125.0(12) . . ?
C443 C451 C456 117.8(5) . . ?
C443 C451 C452 122.5(7) . . ?
C443 C451 C651 121.6(6) . . ?
C443 C451 C655 116.3(6) . . ?
C456 C451 C452 119.7(6) . . ?
C651 C451 C655 122.1(6) . . ?
C5 C6 C7 124.0(9) . . ?
C64 C6 C7 117.6(10) . . ?
C64 C6 C5 118.1(9) . . ?
N12 C57 C56 122.5(9) . . ?
N12 C57 C58 109.6(10) . . ?
C56 C57 C58 127.9(11) . . ?
N7 C35 C34 110.4(9) . . ?
C36 C35 N7 123.2(9) . . ?
C36 C35 C34 126.3(9) . . ?
C142 C141 C341 115.8(9) . . ?
C160 C141 C142 130.3(10) . . ?
C160 C141 C341 113.9(10) . . ?
C135 C134 H134 126.8 . . ?
C133 C134 C135 106.5(12) . . ?
C133 C134 H134 126.8 . . ?
N3 C7 C6 122.2(9) . . ?
C8 C7 N3 114.3(10) . . ?
C8 C7 C6 123.5(9) . . ?
C161 C162 C163 177.0(11) . . ?
C163 C164 C116 175.0(11) . . ?
N10 C47 C46 125.7(9) . . ?
N10 C47 C48 110.6(8) . . ?
C46 C47 C48 123.7(9) . . ?
N10 C50 C51 126.1(9) . . ?
C49 C50 N10 108.1(8) . . ?
C49 C50 C51 125.7(9) . . ?
C147 C146 C145 127.1(10) . . ?
C147 C146 C161 115.3(10) . 2_567 ?
C145 C146 C161 117.5(10) . 2_567 ?
N103 C112 C113 106.2(10) . . ?
C111 C112 N103 129.0(11) . . ?
C111 C112 C113 124.4(12) . . ?
N101 C105 C104 108.5(11) . . ?
C106 C105 N101 123.3(11) . . ?
C106 C105 C104 127.9(12) . . ?
N5 C25 C22 39.3(6) . . ?
N5 C25 C26 119.2(11) . . ?
C26 C25 C22 157.7(11) . . ?
C24 C25 N5 117.8(12) . . ?
C24 C25 C22 78.7(10) . . ?
C24 C25 C26 121.0(12) . . ?
C42 C43 H 125.6 . . ?
C42 C43 C44 108.7(11) . . ?
C44 C43 H 125.6 . . ?
C115 C116 C164 114.3(10) . . ?
C117 C116 C115 127.9(10) . . ?
C117 C116 C164 116.5(10) . . ?
C52 C53 HA 125.4 . . ?
C54 C53 C52 109.2(10) . . ?
C54 C53 HA 125.4 . . ?
N4 C5 C6 125.5(9) . . ?
N4 C5 C4 113.5(10) . . ?
C6 C5 C4 121.0(9) . . ?
C43 C42 N9 109.0(11) . . ?
C41 C42 N9 123.2(10) . . ?
C41 C42 C43 127.6(11) . . ?
C354 C351 C151 120.7(4) . . ?
C352 C351 C354 121.5(6) . . ?
C352 C351 C151 117.8(6) . . ?
C145 C144 H144 127.0 . . ?
C143 C144 C145 106.1(11) . . ?
C143 C144 H144 127.0 . . ?
C135 C136 C137 126.3(11) . . ?
C135 C136 C168 118.5(11) . . ?
C168 C136 C137 114.9(11) . . ?
C37 C38 HB 128.0 . . ?
C39 C38 C37 103.9(11) . . ?
C39 C38 HB 128.0 . . ?
N11 C55 C56 123.2(9) . . ?
N11 C55 C54 113.5(9) . . ?
C54 C55 C56 123.2(10) . . ?
C33 C32 N7 108.5(10) . . ?
C31 C32 N7 126.6(12) . . ?
C31 C32 C33 124.9(13) . . ?
C65 C66 C67 174.6(10) . . ?
C45 C44 HC 127.3 . . ?
C43 C44 C45 105.3(11) . . ?
C43 C44 HC 127.3 . . ?
C171 C172 C156 171.9(11) . . ?
C351 C354 H354 120.8 . . ?
C351 C354 C1_23 118.5(3) . . ?
C1_23 C354 H354 120.8 . . ?
C57 C56 C55 127.2(10) . . ?
C72 C56 C57 114.2(10) . . ?
C72 C56 C55 118.3(10) . . ?
C133 C132 N107 106.4(12) . . ?
C131 C132 N107 126.1(11) . . ?
C131 C132 C133 127.4(13) . . ?
C251 C252 HD 120.2 . . ?
C251 C252 C1_4 119.6(6) . . ?
C1_4 C252 HD 120.2 . . ?
C59 C60 N12 112.2(11) . . ?
C59 C60 C41 126.3(11) . . ?
C41 C60 N12 121.5(10) . . ?
C141 C160 N112 122.3(10) . . ?
C141 C160 C159 130.7(10) . . ?
C159 C160 N112 106.7(9) . . ?
C147 C148 H148 124.6 . . ?
C149 C148 C147 110.9(10) . . ?
C149 C148 H148 124.6 . . ?
C162 C161 C146 170.3(10) . 2_567 ?
N105 C125 C126 124.4(9) . . ?
N105 C125 C124 112.2(10) . . ?
C124 C125 C126 123.4(11) . . ?
C57 C58 HE 125.9 . . ?
C59 C58 C57 108.3(12) . . ?
C59 C58 HE 125.9 . . ?
C444 C443 C451 128.2(6) . . ?
C442 C443 C451 123.3(6) . . ?
C442 C443 C444 108.3(6) . . ?
C115 C114 H114 126.4 . . ?
C113 C114 C115 107.2(11) . . ?
C113 C114 H114 126.4 . . ?
C142 C143 H143 124.7 . . ?
C144 C143 C142 110.6(11) . . ?
C144 C143 H143 124.7 . . ?
N105 C122 C123 110.0(11) . . ?
N105 C122 C121 123.0(10) . . ?
C123 C122 C121 126.9(11) . . ?
C137 C138 H138 126.0 . . ?
C137 C138 C139 108.0(13) . . ?
C139 C138 H138 126.0 . . ?
C47 C48 HF 128.6 . . ?
C49 C48 C47 102.8(9) . . ?
C49 C48 HF 128.6 . . ?
N106 C130 C131 123.7(12) . . ?
N106 C130 C129 113.7(12) . . ?
C129 C130 C131 122.5(12) . . ?
C172 C171 C170 169.8(12) . . ?
C15 C14 HG 123.9 . . ?
C13 C14 C15 112.3(8) . . ?
C13 C14 HG 123.9 . . ?
C322 C321 C121 123.6(9) . . ?
C324 C321 C121 120.5(10) . . ?
C324 C321 C322 115.9(11) . . ?
C68 C67 C66 176.1(10) . . ?
C155 C154 H154 126.6 . . ?
C153 C154 C155 106.8(10) . . ?
C153 C154 H154 126.6 . . ?
C150 C149 H149 128.4 . . ?
C148 C149 C150 103.2(10) . . ?
C148 C149 H149 128.4 . . ?
C62 C63 C64 172.3(11) . . ?
C138 C139 H139 127.2 . . ?
C138 C139 C140 105.6(13) . . ?
C140 C139 H139 127.2 . . ?
N104 C117 C116 124.2(11) . . ?
N104 C117 C118 109.0(11) . . ?
C116 C117 C118 126.4(11) . . ?
C63 C64 C6 169.3(12) . . ?
C12 C13 HH 129.9 . . ?
C14 C13 C12 100.2(9) . . ?
C14 C13 HH 129.9 . . ?
N5 C22 C25 41.6(6) . . ?
N5 C22 C21 123.1(11) . . ?
N5 C22 C23 114.4(12) . . ?
C21 C22 C25 163.2(10) . . ?
C23 C22 C25 72.8(9) . . ?
C23 C22 C21 122.1(13) . . ?
N102 C110 C111 127.2(12) . . ?
N102 C110 C109 110.0(11) . . ?
C111 C110 C109 122.5(13) . . ?
C66 C65 C16 166.7(9) . . ?
N1 C20 C19 109.5(9) . . ?
N1 C20 C1 126.9(11) . . ?
C1 C20 C19 123.5(11) . . ?
C157 C158 H158 126.0 . . ?
C159 C158 C157 108.1(11) . . ?
C159 C158 H158 126.0 . . ?
C17 C18 HI 124.5 . . ?
C19 C18 C17 111.0(10) . . ?
C19 C18 HI 124.5 . . ?
C1_3 C253 HJ 119.2 . . ?
C1_4 C253 HJ 119.2 . . ?
C1_4 C253 C1_3 121.7(8) . . ?
N108 C140 C139 108.8(11) . . ?
N108 C140 C121 126.3(11) . . ?
C139 C140 C121 124.7(12) . . ?
C150 C151 C351 115.7(9) . . ?
C152 C151 C150 126.2(9) . . ?
C152 C151 C351 118.0(8) . . ?
C32 C33 HK 124.7 . . ?
C34 C33 C32 110.5(12) . . ?
C34 C33 HK 124.7 . . ?
C160 C159 H159 125.6 . . ?
C158 C159 C160 108.8(10) . . ?
C158 C159 H159 125.6 . . ?
C60 C59 HL 126.2 . . ?
C58 C59 C60 107.6(11) . . ?
C58 C59 HL 126.2 . . ?
N3 C10 C11 124.3(9) . . ?
N3 C10 C9 108.2(9) . . ?
C9 C10 C11 127.4(11) . . ?
C122 C123 H123 124.9 . . ?
C122 C123 C124 110.1(11) . . ?
C124 C123 H123 124.9 . . ?
N101 C102 C103 104.9(12) . . ?
C101 C102 N101 122.0(12) . . ?
C101 C102 C103 132.8(14) . . ?
C152 C153 H153 126.0 . . ?
C154 C153 C152 108.0(9) . . ?
C154 C153 H153 126.0 . . ?
C344 C341 C141 120.5(9) . . ?
C342 C341 C141 119.0(8) . . ?
C342 C341 C344 120.5(9) . . ?
C50 C49 HM 124.8 . . ?
C48 C49 C50 110.5(9) . . ?
C48 C49 HM 124.8 . . ?
N4 C2 C3 105.8(9) . . ?
C1 C2 N4 124.6(9) . . ?
C1 C2 C3 129.5(11) . . ?
C42 C41 C60 129.2(10) . . ?
C42 C41 C241 118.2(11) . . ?
C60 C41 C241 112.4(11) . . ?
C244 C241 C41 120.6(7) . . ?
C242 C241 C41 118.8(9) . . ?
C242 C241 C244 120.6(8) . . ?
C314 C311 C111 120.2(11) . . ?
C312 C311 C314 116.7(15) . . ?
C312 C311 C111 123.1(14) . . ?
C311 C314 H314 119.0 . . ?
C311 C314 C1_11 121.9(14) . . ?
C1_11 C314 H314 119.0 . . ?
C1_11 C313 H313 117.3 . . ?
C1_12 C313 H313 117.3 . . ?
C1_12 C313 C1_11 125.3(15) . . ?
C311 C312 H312 117.2 . . ?
C1_12 C312 C311 125.7(15) . . ?
C1_12 C312 H312 117.2 . . ?
C72 C71 C70 172.3(13) . . ?
C35 C34 HN 126.8 . . ?
C33 C34 C35 106.4(11) . . ?
C33 C34 HN 126.8 . . ?
N6 C30 C31 125.2(12) . . ?
N6 C30 C29 107.6(13) . . ?
C31 C30 C29 127.2(15) . . ?
C105 C104 H104 127.4 . . ?
C103 C104 C105 105.1(12) . . ?
C103 C104 H104 127.4 . . ?
C112 C111 C110 123.1(13) . . ?
C112 C111 C311 118.6(11) . . ?
C110 C111 C311 118.2(11) . . ?
C67 C68 C36 173.0(10) . . ?
C341 C344 H344 119.0 . . ?
C1_22 C344 C341 122.0(10) . . ?
C1_22 C344 H344 119.0 . . ?
C212 C211 C214 115.0(10) . . ?
C212 C211 C11 124.1(8) . . ?
C214 C211 C11 120.8(9) . . ?
N8 C40 C39 112.1(10) . . ?
N8 C40 C21 124.6(11) . . ?
C39 C40 C21 123.2(12) . . ?
C122 C121 C321 116.9(10) . . ?
C140 C121 C122 125.7(11) . . ?
C140 C121 C321 117.4(11) . . ?
C53 C54 C55 105.7(10) . . ?
C53 C54 HO 127.1 . . ?
C55 C54 HO 127.1 . . ?
C351 C352 H352 120.5 . . ?
C351 C352 C1_24 119.0(6) . . ?
C1_24 C352 H352 120.5 . . ?
C127 C126 C125 123.6(11) . . ?
C127 C126 C169 121.0(12) . . ?
C169 C126 C125 115.4(10) . . ?
C71 C72 C56 170.5(12) . . ?
C112 C113 H113 126.1 . . ?
C114 C113 C112 107.8(11) . . ?
C114 C113 H113 126.1 . . ?
C5 C4 HP 127.4 . . ?
C3 C4 C5 105.2(10) . . ?
C3 C4 HP 127.4 . . ?
C2 C3 HQ 124.9 . . ?
C4 C3 C2 110.1(11) . . ?
C4 C3 HQ 124.9 . . ?
C170 C169 C126 169.2(12) . . ?
C134 C133 C132 111.0(12) . . ?
C134 C133 H133 124.5 . . ?
C132 C133 H133 124.5 . . ?
C167 C168 C136 175.5(13) . . ?
C125 C124 H124 128.7 . . ?
C123 C124 C125 102.5(10) . . ?
C123 C124 H124 128.7 . . ?
C211 C212 HR 118.1 . . ?
C1_19 C212 C211 123.8(10) . . ?
C1_19 C212 HR 118.1 . . ?
C1_23 C353 H353 120.7 . . ?
C1_24 C353 H353 120.7 . . ?
C1_24 C353 C1_23 118.5(8) . . ?
C105 C106 C107 130.4(11) . . ?
C105 C106 C165 113.7(10) . . ?
C107 C106 C165 115.7(10) . . ?
C169 C170 C171 173.4(13) . . ?
C27 C26 C25 129.9(12) . . ?
C27 C26 C69 115.8(13) . . ?
C69 C26 C25 114.2(13) . . ?
C38 C39 C40 108.4(11) . . ?
C38 C39 HS 125.8 . . ?
C40 C39 HS 125.8 . . ?
C211 C214 HT 117.6 . . ?
C1_20 C214 C211 124.8(10) . . ?
C1_20 C214 HT 117.6 . . ?
N6 C27 C26 122.8(12) . . ?
C28 C27 N6 110.3(13) . . ?
C28 C27 C26 126.8(13) . . ?
C69 C70 C71 168.6(14) . . ?
C241 C244 HU 121.5 . . ?
C241 C244 C1_1 116.9(7) . . ?
C1_1 C244 HU 121.5 . . ?
C251 C254 HV 120.8 . . ?
C251 C254 C1_3 118.5(8) . . ?
C1_3 C254 HV 120.8 . . ?
C32 C31 C30 124.0(13) . . ?
C32 C31 C231 114.4(12) . . ?
C30 C31 C231 121.4(12) . . ?
C534 C533 H533 119.8 . . ?
C532 C533 C534 120.4(10) . . ?
C532 C533 H533 119.8 . . ?
C531 C532 C533 121.6(10) . . ?
C531 C532 H532 119.2 . . ?
C533 C532 H532 119.2 . . ?
C431 C632 HW 122.9 . . ?
C633 C632 C431 114.1(11) . . ?
C633 C632 HW 122.9 . . ?
C301 C302 H302 116.3 . . ?
C301 C302 C1_13 127.5(16) . . ?
C1_13 C302 H302 116.3 . . ?
C341 C342 H342 119.4 . . ?
C341 C342 C1_21 121.2(10) . . ?
C1_21 C342 H342 119.4 . . ?
C132 C131 C130 124.3(12) . . ?
C132 C131 C331 120.0(12) . . ?
C331 C131 C130 115.6(12) . . ?
N403 C445 HX 120.9 . . ?
N403 C445 C444 118.1(7) . . ?
C444 C445 HX 120.9 . . ?
N104 C120 C101 124.2(12) . . ?
N104 C120 C119 109.0(11) . . ?
C101 C120 C119 126.2(14) . . ?
N102 C107 C106 123.1(11) . . ?
N102 C107 C108 114.7(12) . . ?
C106 C107 C108 121.2(12) . . ?
C20 C19 HY 128.4 . . ?
C18 C19 C20 103.3(10) . . ?
C18 C19 HY 128.4 . . ?
C70 C69 C26 168.2(15) . . ?
C12 C11 C10 123.3(10) . . ?
C12 C11 C211 120.8(8) . . ?
C10 C11 C211 115.7(8) . . ?
C7 C8 HZ 128.1 . . ?
C9 C8 C7 103.8(10) . . ?
C9 C8 HZ 128.1 . . ?
C431 C432 H1 116.8 . . ?
C431 C432 C433 126.5(14) . . ?
C433 C432 H1 116.8 . . ?
C331 C334 H334 122.0 . . ?
C1_16 C334 H334 122.0 . . ?
C1_16 C334 C331 116.0(11) . . ?
C102 C101 C120 130.9(14) . . ?
C102 C101 C301 111.8(11) . . ?
C120 C101 C301 117.3(12) . . ?
C514 C515 H515 120.0 . . ?
C516 C515 C514 119.9(10) . . ?
C516 C515 H515 120.0 . . ?
C10 C9 H2 124.5 . . ?
C8 C9 C10 110.9(11) . . ?
C8 C9 H2 124.5 . . ?
C454 C455 H3 119.5 . . ?
C454 C455 C456 121.0(8) . . ?
C456 C455 H3 119.5 . . ?
C130 C129 H129 126.0 . . ?
C128 C129 C130 107.9(13) . . ?
C128 C129 H129 126.0 . . ?
C127 C128 H128 127.7 . . ?
C129 C128 C127 104.5(12) . . ?
C129 C128 H128 127.7 . . ?
C40 C21 C22 122.3(11) . . ?
C221 C21 C22 117.3(10) . . ?
C221 C21 C40 120.1(11) . . ?
C20 C1 C2 123.5(12) . . ?
C20 C1 C201 119.4(10) . . ?
C2 C1 C201 115.8(10) . . ?
C1_5 C223 H4 118.2 . . ?
C1_5 C223 C1_6 123.5(12) . . ?
C1_6 C223 H4 118.2 . . ?
C221 C222 H5 116.1 . . ?
C1_6 C222 H5 116.1 . . ?
C1_6 C222 C221 127.7(13) . . ?
C222 C221 C21 122.5(13) . . ?
C224 C221 C21 117.8(12) . . ?
C224 C221 C222 119.5(12) . . ?
C221 C224 H6 122.8 . . ?
C221 C224 C1_5 114.4(12) . . ?
C1_5 C224 H6 122.8 . . ?
C451 C456 C455 119.4(7) . . ?
C451 C456 H7 120.3 . . ?
C455 C456 H7 120.3 . . ?
C321 C322 H322 119.2 . . ?
C321 C322 C1_18 121.6(11) . . ?
C1_18 C322 H322 119.2 . . ?
N402 C421 H8 121.9 . . ?
N402 C421 C422 116.1(6) . . ?
C422 C421 H8 121.9 . . ?
C30 C29 H9 125.8 . . ?
C28 C29 C30 108.3(14) . . ?
C28 C29 H9 125.8 . . ?
C110 C109 H109 129.0 . . ?
C108 C109 C110 102.0(12) . . ?
C108 C109 H109 129.0 . . ?
C25 C24 H10 128.6 . . ?
C23 C24 C25 102.9(13) . . ?
C23 C24 H10 128.6 . . ?
C168 C167 C166 167.8(14) . . ?
C1_21 C343 H343 115.8 . . ?
C1_22 C343 H343 115.8 . . ?
C1_22 C343 C1_21 128.4(11) . . ?
C454 C453 H11 121.0 . . ?
C454 C453 C452 118.1(9) . . ?
C452 C453 H11 121.0 . . ?
C27 C28 H12 126.7 . . ?
C29 C28 C27 106.5(13) . . ?
C29 C28 H12 126.7 . . ?
C102 C103 H103 123.1 . . ?
C104 C103 C102 113.9(14) . . ?
C104 C103 H103 123.1 . . ?
C107 C108 C109 105.0(12) . . ?
C107 C108 H108 127.5 . . ?
C109 C108 H108 127.5 . . ?
C1_19 C213 H13 119.9 . . ?
C1_19 C213 C1_20 120.2(11) . . ?
C1_20 C213 H13 119.9 . . ?
C443 C444 C445 126.7(8) . . ?
C443 C444 H14 116.6 . . ?
C445 C444 H14 116.6 . . ?
C302 C301 C101 122.0(13) . . ?
C302 C301 C304 118.2(16) . . ?
C304 C301 C101 119.7(13) . . ?
C543 C744 H744 115.6 . . ?
C543 C744 C745 128.9(7) . . ?
C745 C744 H744 115.6 . . ?
C117 C118 H118 126.3 . . ?
C119 C118 C117 107.3(12) . . ?
C119 C118 H118 126.3 . . ?
C202 C201 C1 113.8(11) . . ?
C204 C201 C1 127.6(9) . . ?
C204 C201 C202 118.3(11) . . ?
C201 C202 H15 119.3 . . ?
C201 C202 C1_9 121.4(10) . . ?
C1_9 C202 H15 119.3 . . ?
C1_9 C203 H16 119.9 . . ?
C1_9 C203 C1_10 120.3(11) . . ?
C1_10 C203 H16 119.9 . . ?
C201 C204 H17 119.2 . . ?
C201 C204 C1_10 121.6(10) . . ?
C1_10 C204 H17 119.2 . . ?
C551 C752 H752 120.6 . . ?
C753 C752 C551 118.7(9) . . ?
C753 C752 H752 120.6 . . ?
C120 C119 H119 127.0 . . ?
C118 C119 C120 105.9(13) . . ?
C118 C119 H119 127.0 . . ?
C511 C516 H516 120.5 . . ?
C515 C516 C511 119.0(9) . . ?
C515 C516 H516 120.5 . . ?
C321 C324 H324 117.1 . . ?
C1_17 C324 C321 125.7(13) . . ?
C1_17 C324 H324 117.1 . . ?
C334 C331 C131 118.7(11) . . ?
C332 C331 C131 118.4(10) . . ?
C332 C331 C334 122.7(12) . . ?
C165 C166 C167 169.5(16) . . ?
C531 C536 H536 119.0 . . ?
C535 C536 C531 122.1(9) . . ?
C535 C536 H536 119.0 . . ?
C434 C633 H18 118.5 . . ?
C632 C633 C434 123.0(13) . . ?
C632 C633 H18 118.5 . . ?
C543 C544 H544 116.5 . . ?
C543 C544 C545 127.0(9) . . ?
C545 C544 H544 116.5 . . ?
N503 C541 H541 121.8 . . ?
N503 C541 C542 116.3(7) . . ?
C542 C541 H541 121.8 . . ?
C434 C635 H19 116.7 . . ?
C434 C635 C636 126.6(16) . . ?
C636 C635 H19 116.7 . . ?
C1_15 C333 H333 116.8 . . ?
C1_16 C333 H333 116.8 . . ?
C1_16 C333 C1_15 126.5(13) . . ?
C511 C512 H512 119.6 . . ?
C511 C512 C513 120.8(8) . . ?
C513 C512 H512 119.6 . . ?
C431 C636 C635 119.2(15) . . ?
C431 C636 H20 120.4 . . ?
C635 C636 H20 120.4 . . ?
C554 C753 H753 118.0 . . ?
C752 C753 C554 124.0(9) . . ?
C752 C753 H753 118.0 . . ?
C543 C542 C541 128.2(8) . . ?
C543 C542 H542 115.9 . . ?
C541 C542 H542 115.9 . . ?
C301 C304 H304 122.7 . . ?
C1_14 C304 C301 114.5(16) . . ?
C1_14 C304 H304 122.7 . . ?
C554 C553 H553 119.6 . . ?
C552 C553 C554 120.7(9) . . ?
C552 C553 H553 119.6 . . ?
N403 C441 H21 121.5 . . ?
N403 C441 C442 117.0(5) . . ?
C442 C441 H21 121.5 . . ?
C1_17 C323 H323 117.5 . . ?
C1_18 C323 H323 117.5 . . ?
C1_18 C323 C1_17 125.0(15) . . ?
C423 C422 C421 130.7(7) . . ?
C423 C422 H22 114.6 . . ?
C421 C422 H22 114.6 . . ?
C514 C513 C512 121.1(7) . . ?
C514 C513 H513 119.4 . . ?
C512 C513 H513 119.4 . . ?
C451 C452 H23 119.8 . . ?
C453 C452 C451 120.4(9) . . ?
C453 C452 H23 119.8 . . ?
C166 C165 C106 170.3(15) . . ?
C423 C424 H24 115.2 . . ?
C423 C424 C425 129.6(9) . . ?
C425 C424 H24 115.2 . . ?
C443 C442 C441 128.9(7) . . ?
C443 C442 H25 115.5 . . ?
C441 C442 H25 115.5 . . ?
N503 C745 C744 115.8(7) . . ?
N503 C745 H745 122.1 . . ?
C744 C745 H745 122.1 . . ?
C331 C332 H332 118.8 . . ?
C331 C332 C1_15 122.4(12) . . ?
C1_15 C332 H332 118.8 . . ?
C434 C433 C432 118.9(11) . . ?
C434 C433 H26 120.6 . . ?
C432 C433 H26 120.6 . . ?
C503 C704 H704 115.6 . . ?
C503 C704 C705 128.7(10) . . ?
C705 C704 H704 115.6 . . ?
N501 C505 H505 121.8 . . ?
N501 C505 C504 116.3(8) . . ?
C504 C505 H505 121.8 . . ?
N503 C545 C544 117.5(8) . . ?
N503 C545 H545 121.3 . . ?
C544 C545 H545 121.3 . . ?
C403 C402 H27 115.6 . . ?
C403 C402 C401 128.9(9) . . ?
C401 C402 H27 115.6 . . ?
N501 C705 C704 117.7(9) . . ?
N501 C705 H705 121.1 . . ?
C704 C705 H705 121.1 . . ?
C1_1 C243 H28 119.8 . . ?
C1_1 C243 C1_2 120.4(9) . . ?
C1_2 C243 H28 119.8 . . ?
C403 C604 H29 116.2 . . ?
C403 C604 C605 127.5(9) . . ?
C605 C604 H29 116.2 . . ?
C543 C742 H742 115.9 . . ?
C741 C742 C543 128.3(6) . . ?
C741 C742 H742 115.9 . . ?
C22 C23 H30 127.4 . . ?
C24 C23 C22 105.1(14) . . ?
C24 C23 H30 127.4 . . ?
N503 C741 C742 115.8(6) . . ?
N503 C741 H741 122.1 . . ?
C742 C741 H741 122.1 . . ?
N401 C605 C604 116.9(8) . . ?
N401 C605 H31 121.6 . . ?
C604 C605 H31 121.6 . . ?
N501 C701 H701 120.9 . . ?
N501 C701 C702 118.2(8) . . ?
C702 C701 H701 120.9 . . ?
C403 C404 H32 116.7 . . ?
C403 C404 C405 126.6(7) . . ?
C405 C404 H32 116.7 . . ?
C503 C702 C701 129.2(8) . . ?
C503 C702 H702 115.4 . . ?
C701 C702 H702 115.4 . . ?
N401 C401 C402 115.6(9) . . ?
N401 C401 H33 122.2 . . ?
C402 C401 H33 122.2 . . ?
C241 C242 H34 119.5 . . ?
C241 C242 C1_2 121.1(9) . . ?
C1_2 C242 H34 119.5 . . ?
C431 C436 H35 118.5 . . ?
C431 C436 C435 123.1(12) . . ?
C435 C436 H35 118.5 . . ?
C503 C502 H502 115.0 . . ?
C503 C502 C501 130.0(8) . . ?
C501 C502 H502 115.0 . . ?
N401 C405 C404 118.0(7) . . ?
N401 C405 H36 121.0 . . ?
C404 C405 H36 121.0 . . ?
C503 C504 C505 129.4(8) . . ?
C503 C504 H504 115.3 . . ?
C505 C504 H504 115.3 . . ?
C434 C435 C436 114.7(10) . . ?
C434 C435 H37 122.7 . . ?
C436 C435 H37 122.7 . . ?
C1_13 C303 H303 118.9 . . ?
C1_13 C303 C1_14 122.2(18) . . ?
C1_14 C303 H303 118.9 . . ?
C524 C525 H525 122.4 . . ?
N502 C525 H525 122.4 . . ?
N502 C525 C524 115.1(8) . . ?
C525 C524 H524 115.7 . . ?
C523 C524 C525 128.5(7) . . ?
C523 C524 H524 115.7 . . ?
C524 C523 C531 126.3(6) . . ?
C522 C523 C531 125.4(7) . . ?
C522 C523 C524 108.3(6) . . ?
N502 C521 H521 121.6 . . ?
N502 C521 C522 116.7(8) . . ?
C522 C521 H521 121.6 . . ?
C525 N502 Zn5 116.3(6) . . ?
C521 N502 Zn5 120.6(6) . . ?
C521 N502 C525 123.1(7) . . ?
N402 C425 C424 117.6(9) . . ?
N402 C425 H38 121.2 . . ?
C424 C425 H38 121.2 . . ?
C403 C602 H39 116.4 . . ?
C403 C602 C601 127.2(6) . . ?
C601 C602 H39 116.4 . . ?
N401 C601 C602 117.1(7) . . ?
N401 C601 H40 121.4 . . ?
C602 C601 H40 121.4 . . ?
C1_7 C233 H41 119.4 . . ?
C1_8 C233 H41 119.4 . . ?
C1_8 C233 C1_7 121.3(13) . . ?
C231 C234 H42 119.6 . . ?
C1_7 C234 H42 119.6 . . ?
C1_7 C234 C231 120.8(11) . . ?
C234 C231 C31 122.6(11) . . ?
C232 C231 C31 120.2(10) . . ?
C232 C231 C234 116.7(12) . . ?
C231 C232 H43 117.9 . . ?
C231 C232 C1_8 124.3(12) . . ?
C1_8 C232 H43 117.9 . . ?
C551 C756 H756 118.9 . . ?
C755 C756 C551 122.1(9) . . ?
C755 C756 H756 118.9 . . ?
C554 C755 H755 120.8 . . ?
C756 C755 C554 118.4(8) . . ?
C756 C755 H755 120.8 . . ?
C551 C552 H552 119.8 . . ?
C553 C552 C551 120.3(10) . . ?
C553 C552 H552 119.8 . . ?
C534 C535 H535 120.0 . . ?
C536 C535 C534 120.1(9) . . ?
C536 C535 H535 120.0 . . ?
C551 C556 H556 119.1 . . ?
C555 C556 C551 121.8(10) . . ?
C555 C556 H556 119.1 . . ?
C554 C555 H555 119.8 . . ?
C556 C555 C554 120.3(9) . . ?
C556 C555 H555 119.8 . . ?
N501 C501 C502 117.3(8) . . ?
N501 C501 H501 121.4 . . ?
C502 C501 H501 121.4 . . ?
C514 C713 H713 120.2 . . ?
C514 C713 C712 119.6(10) . . ?
C712 C713 H713 120.2 . . ?
C511 C712 H712 120.0 . . ?
C713 C712 C511 120.0(9) . . ?
C713 C712 H712 120.0 . . ?
C511 C716 H716 119.0 . . ?
C715 C716 C511 122.1(9) . . ?
C715 C716 H716 119.0 . . ?
C514 C715 H715 120.5 . . ?
C716 C715 C514 119.0(8) . . ?
C716 C715 H715 120.5 . . ?
C451 C651 H44 120.3 . . ?
C451 C651 C652 119.3(9) . . ?
C652 C651 H44 120.3 . . ?
C454 C652 C651 120.7(10) . . ?
C454 C652 H45 119.7 . . ?
C651 C652 H45 119.7 . . ?
C451 C655 H46 121.3 . . ?
C654 C655 C451 117.4(8) . . ?
C654 C655 H46 121.3 . . ?
C454 C654 H47 119.8 . . ?
C655 C654 C454 120.4(9) . . ?
C655 C654 H47 119.8 . . ?
C412 C413 H48 120.0 . . ?
C412 C413 C414 120.0 . . ?
C414 C413 H48 120.0 . . ?
C413 C412 H49 120.0 . . ?
C413 C412 C411 120.0 . . ?
C411 C412 H49 120.0 . . ?
C412 C411 C403 120.7(5) . . ?
C416 C411 C403 119.3(5) . . ?
C416 C411 C412 120.0 . . ?
C411 C416 H50 120.0 . . ?
C411 C416 C415 120.0 . . ?
C415 C416 H50 120.0 . . ?
C416 C415 H51 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H51 120.0 . . ?
C413 C414 C461 121.2(6) . . ?
C415 C414 C461 118.8(6) . . ?
C415 C414 C413 120.0 . . ?
N402 C625 H52 121.7 . . ?
N402 C625 C624 116.7(9) . . ?
C624 C625 H52 121.7 . . ?
C423 C624 C625 129.8(10) . . ?
C423 C624 H53 115.1 . . ?
C625 C624 H53 115.1 . . ?
C423 C622 H54 115.0 . . ?
C423 C622 C621 130.0(10) . . ?
C621 C622 H54 115.0 . . ?
N402 C621 C622 117.0(9) . . ?
N402 C621 H55 121.5 . . ?
C622 C621 H55 121.5 . . ?
C523 C522 C521 128.3(8) . . ?
C523 C522 H522 115.8 . . ?
C521 C522 H522 115.8 . . ?
C982 C983 Cl2 119.5(10) . . ?
C982 C983 C984 120.1(11) . . ?
C984 C983 Cl2 120.4(11) . . ?
C983 C982 Cl1 119.4(10) . . ?
C983 C982 C987 123.3(11) . . ?
C987 C982 Cl1 117.4(11) . . ?
C982 C987 H56 121.7 . . ?
C986 C987 C982 116.5(13) . . ?
C986 C987 H56 121.7 . . ?
C987 C986 H57 120.0 . . ?
C985 C986 C987 119.9(13) . . ?
C985 C986 H57 120.0 . . ?
C986 C985 H58 118.1 . . ?
C986 C985 C984 123.7(14) . . ?
C984 C985 H58 118.1 . . ?
C983 C984 C985 116.4(13) . . ?
C983 C984 H59 121.8 . . ?
C985 C984 H59 121.8 . . ?
C531 C736 H736 119.5 . . ?
C735 C736 C531 121.0(8) . . ?
C735 C736 H736 119.5 . . ?
C534 C735 H735 119.9 . . ?
C736 C735 C534 120.1(8) . . ?
C736 C735 H735 119.9 . . ?
C531 C732 H732 119.3 . . ?
C531 C732 C733 121.5(10) . . ?
C733 C732 H732 119.3 . . ?
C534 C733 C732 120.7(11) . . ?
C534 C733 H733 119.6 . . ?
C732 C733 H733 119.6 . . ?
H_1 C5_1 HA_1 109.5 . . ?
H_1 C5_1 HB_1 109.5 . . ?
HA_1 C5_1 HB_1 109.5 . . ?
C2_1 C5_1 H_1 109.5 . . ?
C2_1 C5_1 HA_1 109.5 . . ?
C2_1 C5_1 HB_1 109.5 . . ?
C244 C1_1 C2_1 115.1(8) . . ?
C243 C1_1 C244 122.3(9) . . ?
C243 C1_1 C2_1 122.6(9) . . ?
HC_1 C4_1 HD_1 109.5 . . ?
HC_1 C4_1 HE_1 109.5 . . ?
HD_1 C4_1 HE_1 109.5 . . ?
C2_1 C4_1 HC_1 109.5 . . ?
C2_1 C4_1 HD_1 109.5 . . ?
C2_1 C4_1 HE_1 109.5 . . ?
C5_1 C2_1 C1_1 108.0(11) . . ?
C5_1 C2_1 C4_1 108.8(13) . . ?
C5_1 C2_1 C3_1 108.8(12) . . ?
C4_1 C2_1 C1_1 112.7(10) . . ?
C3_1 C2_1 C1_1 109.3(9) . . ?
C3_1 C2_1 C4_1 109.1(11) . . ?
C2_1 C3_1 HF_1 109.5 . . ?
C2_1 C3_1 HG_1 109.5 . . ?
C2_1 C3_1 HH_1 109.5 . . ?
HF_1 C3_1 HG_1 109.5 . . ?
HF_1 C3_1 HH_1 109.5 . . ?
HG_1 C3_1 HH_1 109.5 . . ?
C243 C1_2 C242 118.6(9) . . ?
C243 C1_2 C2_2 121.8(9) . . ?
C242 C1_2 C2_2 119.6(9) . . ?
H_2 C5_2 HA_2 109.5 . . ?
H_2 C5_2 HB_2 109.5 . . ?
HA_2 C5_2 HB_2 109.5 . . ?
C2_2 C5_2 H_2 109.5 . . ?
C2_2 C5_2 HA_2 109.5 . . ?
C2_2 C5_2 HB_2 109.5 . . ?
HC_2 C4_2 HD_2 109.5 . . ?
HC_2 C4_2 HE_2 109.5 . . ?
HD_2 C4_2 HE_2 109.5 . . ?
C2_2 C4_2 HC_2 109.5 . . ?
C2_2 C4_2 HD_2 109.5 . . ?
C2_2 C4_2 HE_2 109.5 . . ?
C1_2 C2_2 C5_2 107.6(9) . . ?
C4_2 C2_2 C1_2 111.6(10) . . ?
C4_2 C2_2 C5_2 108.5(14) . . ?
C3_2 C2_2 C1_2 111.7(11) . . ?
C3_2 C2_2 C5_2 107.1(13) . . ?
C3_2 C2_2 C4_2 110.2(13) . . ?
C2_2 C3_2 HF_2 109.5 . . ?
C2_2 C3_2 HG_2 109.5 . . ?
C2_2 C3_2 HH_2 109.5 . . ?
HF_2 C3_2 HG_2 109.5 . . ?
HF_2 C3_2 HH_2 109.5 . . ?
HG_2 C3_2 HH_2 109.5 . . ?
C253 C1_3 C254 120.3(7) . . ?
C253 C1_3 C2_3 116.6(8) . . ?
C254 C1_3 C2_3 122.8(8) . . ?
H_3 C5_3 HA_3 109.5 . . ?
H_3 C5_3 HB_3 109.5 . . ?
HA_3 C5_3 HB_3 109.5 . . ?
C2_3 C5_3 H_3 109.5 . . ?
C2_3 C5_3 HA_3 109.5 . . ?
C2_3 C5_3 HB_3 109.5 . . ?
HC_3 C4_3 HD_3 109.5 . . ?
HC_3 C4_3 HE_3 109.5 . . ?
HD_3 C4_3 HE_3 109.5 . . ?
C2_3 C4_3 HC_3 109.5 . . ?
C2_3 C4_3 HD_3 109.5 . . ?
C2_3 C4_3 HE_3 109.5 . . ?
C1_3 C2_3 C5_3 108.0(9) . . ?
C4_3 C2_3 C1_3 112.9(9) . . ?
C4_3 C2_3 C5_3 108.0(11) . . ?
C3_3 C2_3 C1_3 110.1(8) . . ?
C3_3 C2_3 C5_3 104.5(11) . . ?
C3_3 C2_3 C4_3 112.9(11) . . ?
C2_3 C3_3 HF_3 109.5 . . ?
C2_3 C3_3 HG_3 109.5 . . ?
C2_3 C3_3 HH_3 109.5 . . ?
HF_3 C3_3 HG_3 109.5 . . ?
HF_3 C3_3 HH_3 109.5 . . ?
HG_3 C3_3 HH_3 109.5 . . ?
C252 C1_4 C2_4 115.7(7) . . ?
C253 C1_4 C252 117.6(7) . . ?
C253 C1_4 C2_4 126.7(8) . . ?
H_4 C5_4 HA_4 109.5 . . ?
H_4 C5_4 HB_4 109.5 . . ?
HA_4 C5_4 HB_4 109.5 . . ?
C2_4 C5_4 H_4 109.5 . . ?
C2_4 C5_4 HA_4 109.5 . . ?
C2_4 C5_4 HB_4 109.5 . . ?
HC_4 C4_4 HD_4 109.5 . . ?
HC_4 C4_4 HE_4 109.5 . . ?
HD_4 C4_4 HE_4 109.5 . . ?
C2_4 C4_4 HC_4 109.5 . . ?
C2_4 C4_4 HD_4 109.5 . . ?
C2_4 C4_4 HE_4 109.5 . . ?
C5_4 C2_4 C1_4 111.5(8) . . ?
C5_4 C2_4 C4_4 103.6(10) . . ?
C4_4 C2_4 C1_4 111.3(8) . . ?
C3_4 C2_4 C1_4 114.0(9) . . ?
C3_4 C2_4 C5_4 110.0(10) . . ?
C3_4 C2_4 C4_4 105.9(10) . . ?
C2_4 C3_4 HF_4 109.5 . . ?
C2_4 C3_4 HG_4 109.5 . . ?
C2_4 C3_4 HH_4 109.5 . . ?
HF_4 C3_4 HG_4 109.5 . . ?
HF_4 C3_4 HH_4 109.5 . . ?
HG_4 C3_4 HH_4 109.5 . . ?
H_5 C5_5 HA_5 109.5 . . ?
H_5 C5_5 HB_5 109.5 . . ?
HA_5 C5_5 HB_5 109.5 . . ?
C2_5 C5_5 H_5 109.5 . . ?
C2_5 C5_5 HA_5 109.5 . . ?
C2_5 C5_5 HB_5 109.5 . . ?
C223 C1_5 C224 123.2(12) . . ?
C223 C1_5 C2_5 121.1(12) . . ?
C224 C1_5 C2_5 115.6(12) . . ?
HC_5 C4_5 HD_5 109.5 . . ?
HC_5 C4_5 HE_5 109.5 . . ?
HD_5 C4_5 HE_5 109.5 . . ?
C2_5 C4_5 HC_5 109.5 . . ?
C2_5 C4_5 HD_5 109.5 . . ?
C2_5 C4_5 HE_5 109.5 . . ?
C5_5 C2_5 C4_5 115.7(13) . . ?
C5_5 C2_5 C3_5 102.7(13) . . ?
C1_5 C2_5 C5_5 109.4(10) . . ?
C1_5 C2_5 C4_5 112.1(12) . . ?
C1_5 C2_5 C3_5 110.9(10) . . ?
C4_5 C2_5 C3_5 105.5(11) . . ?
C2_5 C3_5 HF_5 109.5 . . ?
C2_5 C3_5 HG_5 109.5 . . ?
C2_5 C3_5 HH_5 109.5 . . ?
HF_5 C3_5 HG_5 109.5 . . ?
HF_5 C3_5 HH_5 109.5 . . ?
HG_5 C3_5 HH_5 109.5 . . ?
H_6 C5_6 HA_6 109.5 . . ?
H_6 C5_6 HB_6 109.5 . . ?
HA_6 C5_6 HB_6 109.5 . . ?
C2_6 C5_6 H_6 109.5 . . ?
C2_6 C5_6 HA_6 109.5 . . ?
C2_6 C5_6 HB_6 109.5 . . ?
C223 C1_6 C2_6 118.0(11) . . ?
C222 C1_6 C223 111.6(11) . . ?
C222 C1_6 C2_6 130.4(12) . . ?
HC_6 C4_6 HD_6 109.5 . . ?
HC_6 C4_6 HE_6 109.5 . . ?
HD_6 C4_6 HE_6 109.5 . . ?
C2_6 C4_6 HC_6 109.5 . . ?
C2_6 C4_6 HD_6 109.5 . . ?
C2_6 C4_6 HE_6 109.5 . . ?
C1_6 C2_6 C5_6 108.1(11) . . ?
C4_6 C2_6 C5_6 101.3(13) . . ?
C4_6 C2_6 C1_6 112.1(11) . . ?
C3_6 C2_6 C5_6 103.5(13) . . ?
C3_6 C2_6 C1_6 116.3(12) . . ?
C3_6 C2_6 C4_6 113.8(14) . . ?
C2_6 C3_6 HF_6 109.5 . . ?
C2_6 C3_6 HG_6 109.5 . . ?
C2_6 C3_6 HH_6 109.5 . . ?
HF_6 C3_6 HG_6 109.5 . . ?
HF_6 C3_6 HH_6 109.5 . . ?
HG_6 C3_6 HH_6 109.5 . . ?
H_7 C5_7 HA_7 109.5 . . ?
H_7 C5_7 HB_7 109.5 . . ?
HA_7 C5_7 HB_7 109.5 . . ?
C2_7 C5_7 H_7 109.5 . . ?
C2_7 C5_7 HA_7 109.5 . . ?
C2_7 C5_7 HB_7 109.5 . . ?
C233 C1_7 C234 120.2(11) . . ?
C233 C1_7 C2_7 120.5(13) . . ?
C234 C1_7 C2_7 118.5(11) . . ?
HC_7 C4_7 HD_7 109.5 . . ?
HC_7 C4_7 HE_7 109.5 . . ?
HD_7 C4_7 HE_7 109.5 . . ?
C2_7 C4_7 HC_7 109.5 . . ?
C2_7 C4_7 HD_7 109.5 . . ?
C2_7 C4_7 HE_7 109.5 . . ?
C5_7 C2_7 C4_7 112.9(16) . . ?
C1_7 C2_7 C5_7 107.6(13) . . ?
C1_7 C2_7 C4_7 109.2(13) . . ?
C3_7 C2_7 C5_7 106.5(14) . . ?
C3_7 C2_7 C1_7 115.4(13) . . ?
C3_7 C2_7 C4_7 105.3(14) . . ?
C2_7 C3_7 HF_7 109.5 . . ?
C2_7 C3_7 HG_7 109.5 . . ?
C2_7 C3_7 HH_7 109.5 . . ?
HF_7 C3_7 HG_7 109.5 . . ?
HF_7 C3_7 HH_7 109.5 . . ?
HG_7 C3_7 HH_7 109.5 . . ?
H_8 C5_8 HA_8 109.5 . . ?
H_8 C5_8 HB_8 109.5 . . ?
HA_8 C5_8 HB_8 109.5 . . ?
C2_8 C5_8 H_8 109.5 . . ?
C2_8 C5_8 HA_8 109.5 . . ?
C2_8 C5_8 HB_8 109.5 . . ?
C233 C1_8 C232 116.8(12) . . ?
C233 C1_8 C2_8 121.9(12) . . ?
C232 C1_8 C2_8 121.4(11) . . ?
HC_8 C4_8 HD_8 109.5 . . ?
HC_8 C4_8 HE_8 109.5 . . ?
HD_8 C4_8 HE_8 109.5 . . ?
C2_8 C4_8 HC_8 109.5 . . ?
C2_8 C4_8 HD_8 109.5 . . ?
C2_8 C4_8 HE_8 109.5 . . ?
C1_8 C2_8 C5_8 111.9(12) . . ?
C4_8 C2_8 C5_8 107.4(14) . . ?
C4_8 C2_8 C1_8 111.7(12) . . ?
C3_8 C2_8 C5_8 102.5(14) . . ?
C3_8 C2_8 C1_8 115.2(12) . . ?
C3_8 C2_8 C4_8 107.5(14) . . ?
C2_8 C3_8 HF_8 109.5 . . ?
C2_8 C3_8 HG_8 109.5 . . ?
C2_8 C3_8 HH_8 109.5 . . ?
HF_8 C3_8 HG_8 109.5 . . ?
HF_8 C3_8 HH_8 109.5 . . ?
HG_8 C3_8 HH_8 109.5 . . ?
C202 C1_9 C2_9 120.3(10) . . ?
C203 C1_9 C202 119.1(8) . . ?
C203 C1_9 C2_9 120.6(11) . . ?
H_9 C5_9 HA_9 109.5 . . ?
H_9 C5_9 HB_9 109.5 . . ?
HA_9 C5_9 HB_9 109.5 . . ?
C2_9 C5_9 H_9 109.5 . . ?
C2_9 C5_9 HA_9 109.5 . . ?
C2_9 C5_9 HB_9 109.5 . . ?
HC_9 C4_9 HD_9 109.5 . . ?
HC_9 C4_9 HE_9 109.5 . . ?
HD_9 C4_9 HE_9 109.5 . . ?
C2_9 C4_9 HC_9 109.5 . . ?
C2_9 C4_9 HD_9 109.5 . . ?
C2_9 C4_9 HE_9 109.5 . . ?
C1_9 C2_9 C4_9 108.4(10) . . ?
C5_9 C2_9 C1_9 113.9(10) . . ?
C5_9 C2_9 C4_9 106.2(14) . . ?
C3_9 C2_9 C1_9 114.4(13) . . ?
C3_9 C2_9 C5_9 107.0(14) . . ?
C3_9 C2_9 C4_9 106.5(12) . . ?
C2_9 C3_9 HF_9 109.5 . . ?
C2_9 C3_9 HG_9 109.5 . . ?
C2_9 C3_9 HH_9 109.5 . . ?
HF_9 C3_9 HG_9 109.5 . . ?
HF_9 C3_9 HH_9 109.5 . . ?
HG_9 C3_9 HH_9 109.5 . . ?
H_10 C4_10 HA_10 109.5 . . ?
H_10 C4_10 HB_10 109.5 . . ?
HA_10 C4_10 HB_10 109.5 . . ?
C2_10 C4_10 H_10 109.5 . . ?
C2_10 C4_10 HA_10 109.5 . . ?
C2_10 C4_10 HB_10 109.5 . . ?
HC_10 C5_10 HD_10 109.5 . . ?
HC_10 C5_10 HE_10 109.5 . . ?
HD_10 C5_10 HE_10 109.5 . . ?
C2_10 C5_10 HC_10 109.5 . . ?
C2_10 C5_10 HD_10 109.5 . . ?
C2_10 C5_10 HE_10 109.5 . . ?
C203 C1_10 C204 119.3(11) . . ?
C203 C1_10 C2_10 120.6(12) . . ?
C204 C1_10 C2_10 120.1(10) . . ?
C4_10 C2_10 C3_10 104.7(14) . . ?
C5_10 C2_10 C4_10 109.2(14) . . ?
C5_10 C2_10 C1_10 116.2(11) . . ?
C5_10 C2_10 C3_10 105.6(14) . . ?
C1_10 C2_10 C4_10 109.6(12) . . ?
C1_10 C2_10 C3_10 110.9(12) . . ?
C2_10 C3_10 HF_10 109.5 . . ?
C2_10 C3_10 HG_10 109.5 . . ?
C2_10 C3_10 HH_10 109.5 . . ?
HF_10 C3_10 HG_10 109.5 . . ?
HF_10 C3_10 HH_10 109.5 . . ?
HG_10 C3_10 HH_10 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C2_11 C5_11 H5A_11 109.5 . . ?
C2_11 C5_11 H5B_11 109.5 . . ?
C2_11 C5_11 H5C_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
C3_11 C2_11 C5_11 104.8(12) . . ?
C3_11 C2_11 C4_11 110.9(14) . . ?
C3_11 C2_11 C1_11 112.0(11) . . ?
C4_11 C2_11 C5_11 103.8(13) . . ?
C4_11 C2_11 C1_11 111.9(11) . . ?
C1_11 C2_11 C5_11 112.9(12) . . ?
C314 C1_11 C313 116.5(14) . . ?
C314 C1_11 C2_11 118.4(12) . . ?
C313 C1_11 C2_11 125.0(13) . . ?
C313 C1_12 C312 113.9(14) . . ?
C313 C1_12 C2_12 121.1(13) . . ?
C312 C1_12 C2_12 124.3(13) . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
C2_12 C5_12 H5A_12 109.5 . . ?
C2_12 C5_12 H5B_12 109.5 . . ?
C2_12 C5_12 H5C_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_12 C4_12 H4A_12 109.5 . . ?
C2_12 C4_12 H4B_12 109.5 . . ?
C2_12 C4_12 H4C_12 109.5 . . ?
C5_12 C2_12 C1_12 110.1(11) . . ?
C5_12 C2_12 C4_12 106.6(13) . . ?
C5_12 C2_12 C3_12 110.6(13) . . ?
C4_12 C2_12 C1_12 112.4(12) . . ?
C3_12 C2_12 C1_12 111.7(11) . . ?
C3_12 C2_12 C4_12 105.2(13) . . ?
C2_12 C3_12 H3A_12 109.5 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
C3_13 C2_13 C5_13 106.6(14) . . ?
C3_13 C2_13 C4_13 107.1(14) . . ?
C4_13 C2_13 C5_13 106.5(13) . . ?
C1_13 C2_13 C3_13 113.3(12) . . ?
C1_13 C2_13 C5_13 111.5(12) . . ?
C1_13 C2_13 C4_13 111.4(12) . . ?
C302 C1_13 C2_13 124.3(14) . . ?
C303 C1_13 C302 112.2(15) . . ?
C303 C1_13 C2_13 123.5(14) . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C2_14 C5_14 H5A_14 109.5 . . ?
C2_14 C5_14 H5B_14 109.5 . . ?
C2_14 C5_14 H5C_14 109.5 . . ?
C304 C1_14 C2_14 114.8(14) . . ?
C303 C1_14 C304 125.5(17) . . ?
C303 C1_14 C2_14 119.4(15) . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_14 C4_14 H4A_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H4C_14 109.5 . . ?
C1_14 C2_14 C5_14 109.9(12) . . ?
C1_14 C2_14 C4_14 111.4(13) . . ?
C1_14 C2_14 C3_14 113.0(13) . . ?
C4_14 C2_14 C5_14 107.5(14) . . ?
C4_14 C2_14 C3_14 107.3(14) . . ?
C3_14 C2_14 C5_14 107.5(15) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C333 C1_15 C332 112.6(12) . . ?
C333 C1_15 C2_15 116.6(11) . . ?
C332 C1_15 C2_15 130.3(11) . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C2_15 C5_15 H5A_15 109.5 . . ?
C2_15 C5_15 H5B_15 109.5 . . ?
C2_15 C5_15 H5C_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_15 C4_15 H4A_15 109.5 . . ?
C2_15 C4_15 H4B_15 109.5 . . ?
C2_15 C4_15 H4C_15 109.5 . . ?
C5_15 C2_15 C1_15 116.2(13) . . ?
C5_15 C2_15 C4_15 104.5(13) . . ?
C4_15 C2_15 C1_15 108.4(12) . . ?
C3_15 C2_15 C1_15 112.8(12) . . ?
C3_15 C2_15 C5_15 107.1(14) . . ?
C3_15 C2_15 C4_15 107.2(14) . . ?
C2_15 C3_15 H3A_15 109.5 . . ?
C2_15 C3_15 H3B_15 109.5 . . ?
C2_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C2_16 C5_16 H5A_16 109.5 . . ?
C2_16 C5_16 H5B_16 109.5 . . ?
C2_16 C5_16 H5C_16 109.5 . . ?
C334 C1_16 C2_16 115.7(10) . . ?
C333 C1_16 C334 119.8(10) . . ?
C333 C1_16 C2_16 124.5(11) . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C2_16 C4_16 H4A_16 109.5 . . ?
C2_16 C4_16 H4B_16 109.5 . . ?
C2_16 C4_16 H4C_16 109.5 . . ?
C5_16 C2_16 C1_16 112.0(10) . . ?
C5_16 C2_16 C3_16 106.0(14) . . ?
C1_16 C2_16 C3_16 109.7(10) . . ?
C4_16 C2_16 C5_16 109.5(11) . . ?
C4_16 C2_16 C1_16 114.2(11) . . ?
C4_16 C2_16 C3_16 105.0(13) . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
C2_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C324 C1_17 C323 114.5(13) . . ?
C324 C1_17 C2_17 123.8(12) . . ?
C323 C1_17 C2_17 121.4(13) . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C2_17 C5_17 H5A_17 109.5 . . ?
C2_17 C5_17 H5B_17 109.5 . . ?
C2_17 C5_17 H5C_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C2_17 C4_17 H4A_17 109.5 . . ?
C2_17 C4_17 H4B_17 109.5 . . ?
C2_17 C4_17 H4C_17 109.5 . . ?
C1_17 C2_17 C5_17 114.4(12) . . ?
C1_17 C2_17 C4_17 107.1(12) . . ?
C4_17 C2_17 C5_17 108.5(14) . . ?
C3_17 C2_17 C1_17 116.7(13) . . ?
C3_17 C2_17 C5_17 102.8(13) . . ?
C3_17 C2_17 C4_17 107.0(14) . . ?
C2_17 C3_17 H3A_17 109.5 . . ?
C2_17 C3_17 H3B_17 109.5 . . ?
C2_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C2_18 C3_18 H3A_18 109.5 . . ?
C2_18 C3_18 H3B_18 109.5 . . ?
C2_18 C3_18 H3C_18 109.5 . . ?
H5A_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5C_18 109.5 . . ?
H5B_18 C5_18 H5C_18 109.5 . . ?
C2_18 C5_18 H5A_18 109.5 . . ?
C2_18 C5_18 H5B_18 109.5 . . ?
C2_18 C5_18 H5C_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C2_18 C4_18 H4A_18 109.5 . . ?
C2_18 C4_18 H4B_18 109.5 . . ?
C2_18 C4_18 H4C_18 109.5 . . ?
C5_18 C2_18 C3_18 104.1(12) . . ?
C5_18 C2_18 C4_18 105.9(13) . . ?
C5_18 C2_18 C1_18 114.4(11) . . ?
C4_18 C2_18 C3_18 106.7(14) . . ?
C4_18 C2_18 C1_18 112.9(10) . . ?
C1_18 C2_18 C3_18 112.0(11) . . ?
C322 C1_18 C2_18 121.6(11) . . ?
C323 C1_18 C322 117.1(13) . . ?
C323 C1_18 C2_18 121.2(12) . . ?
H_19 C5_19 HA_19 109.5 . . ?
H_19 C5_19 HB_19 109.5 . . ?
HA_19 C5_19 HB_19 109.5 . . ?
C2_19 C5_19 H_19 109.5 . . ?
C2_19 C5_19 HA_19 109.5 . . ?
C2_19 C5_19 HB_19 109.5 . . ?
C212 C1_19 C213 118.7(10) . . ?
C212 C1_19 C2_19 122.2(10) . . ?
C213 C1_19 C2_19 118.6(10) . . ?
HC_19 C4_19 HD_19 109.5 . . ?
HC_19 C4_19 HE_19 109.5 . . ?
HD_19 C4_19 HE_19 109.5 . . ?
C2_19 C4_19 HC_19 109.5 . . ?
C2_19 C4_19 HD_19 109.5 . . ?
C2_19 C4_19 HE_19 109.5 . . ?
C5_19 C2_19 C1_19 112.9(11) . . ?
C5_19 C2_19 C4_19 108.7(13) . . ?
C5_19 C2_19 C3_19 108.9(13) . . ?
C1_19 C2_19 C4_19 109.0(10) . . ?
C3_19 C2_19 C1_19 113.7(11) . . ?
C3_19 C2_19 C4_19 102.9(12) . . ?
C2_19 C3_19 HF_19 109.5 . . ?
C2_19 C3_19 HG_19 109.5 . . ?
C2_19 C3_19 HH_19 109.5 . . ?
HF_19 C3_19 HG_19 109.5 . . ?
HF_19 C3_19 HH_19 109.5 . . ?
HG_19 C3_19 HH_19 109.5 . . ?
H_20 C5_20 HA_20 109.5 . . ?
H_20 C5_20 HB_20 109.5 . . ?
HA_20 C5_20 HB_20 109.5 . . ?
C2_20 C5_20 H_20 109.5 . . ?
C2_20 C5_20 HA_20 109.5 . . ?
C2_20 C5_20 HB_20 109.5 . . ?
C214 C1_20 C213 117.4(10) . . ?
C214 C1_20 C2_20 118.7(9) . . ?
C213 C1_20 C2_20 123.8(9) . . ?
HC_20 C4_20 HD_20 109.5 . . ?
HC_20 C4_20 HE_20 109.5 . . ?
HD_20 C4_20 HE_20 109.5 . . ?
C2_20 C4_20 HC_20 109.5 . . ?
C2_20 C4_20 HD_20 109.5 . . ?
C2_20 C4_20 HE_20 109.5 . . ?
C5_20 C2_20 C4_20 105.2(11) . . ?
C1_20 C2_20 C5_20 113.9(10) . . ?
C1_20 C2_20 C4_20 110.4(9) . . ?
C3_20 C2_20 C5_20 107.5(12) . . ?
C3_20 C2_20 C1_20 114.2(10) . . ?
C3_20 C2_20 C4_20 104.9(11) . . ?
C2_20 C3_20 HF_20 109.5 . . ?
C2_20 C3_20 HG_20 109.5 . . ?
C2_20 C3_20 HH_20 109.5 . . ?
HF_20 C3_20 HG_20 109.5 . . ?
HF_20 C3_20 HH_20 109.5 . . ?
HG_20 C3_20 HH_20 109.5 . . ?
H3A_21 C3_21 H3B_21 109.5 . . ?
H3A_21 C3_21 H3C_21 109.5 . . ?
H3B_21 C3_21 H3C_21 109.5 . . ?
C2_21 C3_21 H3A_21 109.5 . . ?
C2_21 C3_21 H3B_21 109.5 . . ?
C2_21 C3_21 H3C_21 109.5 . . ?
H5A_21 C5_21 H5B_21 109.5 . . ?
H5A_21 C5_21 H5C_21 109.5 . . ?
H5B_21 C5_21 H5C_21 109.5 . . ?
C2_21 C5_21 H5A_21 109.5 . . ?
C2_21 C5_21 H5B_21 109.5 . . ?
C2_21 C5_21 H5C_21 109.5 . . ?
H4A_21 C4_21 H4B_21 109.5 . . ?
H4A_21 C4_21 H4C_21 109.5 . . ?
H4B_21 C4_21 H4C_21 109.5 . . ?
C2_21 C4_21 H4A_21 109.5 . . ?
C2_21 C4_21 H4B_21 109.5 . . ?
C2_21 C4_21 H4C_21 109.5 . . ?
C3_21 C2_21 C5_21 107.7(13) . . ?
C3_21 C2_21 C4_21 112.5(11) . . ?
C3_21 C2_21 C1_21 110.9(9) . . ?
C5_21 C2_21 C1_21 111.6(10) . . ?
C4_21 C2_21 C5_21 103.0(12) . . ?
C4_21 C2_21 C1_21 110.9(10) . . ?
C342 C1_21 C343 113.7(10) . . ?
C342 C1_21 C2_21 116.3(9) . . ?
C343 C1_21 C2_21 129.8(10) . . ?
C344 C1_22 C343 114.2(10) . . ?
C344 C1_22 C2_22 121.0(10) . . ?
C343 C1_22 C2_22 124.8(10) . . ?
H5A_22 C5_22 H5B_22 109.5 . . ?
H5A_22 C5_22 H5C_22 109.5 . . ?
H5B_22 C5_22 H5C_22 109.5 . . ?
C2_22 C5_22 H5A_22 109.5 . . ?
C2_22 C5_22 H5B_22 109.5 . . ?
C2_22 C5_22 H5C_22 109.5 . . ?
H4A_22 C4_22 H4B_22 109.5 . . ?
H4A_22 C4_22 H4C_22 109.5 . . ?
H4B_22 C4_22 H4C_22 109.5 . . ?
C2_22 C4_22 H4A_22 109.5 . . ?
C2_22 C4_22 H4B_22 109.5 . . ?
C2_22 C4_22 H4C_22 109.5 . . ?
C5_22 C2_22 C1_22 112.3(10) . . ?
C5_22 C2_22 C4_22 105.3(12) . . ?
C5_22 C2_22 C3_22 107.4(11) . . ?
C4_22 C2_22 C1_22 115.2(9) . . ?
C3_22 C2_22 C1_22 109.8(9) . . ?
C3_22 C2_22 C4_22 106.3(11) . . ?
C2_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.5 . . ?
C2_22 C3_22 H3C_22 109.5 . . ?
H3A_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3C_22 109.5 . . ?
H3B_22 C3_22 H3C_22 109.5 . . ?
C354 C1_23 C2_23 118.3(5) . . ?
C353 C1_23 C354 120.8(7) . . ?
C353 C1_23 C2_23 120.9(8) . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C2_23 C5_23 H5A_23 109.5 . . ?
C2_23 C5_23 H5B_23 109.5 . . ?
C2_23 C5_23 H5C_23 109.5 . . ?
H4A_23 C4_23 H4B_23 109.5 . . ?
H4A_23 C4_23 H4C_23 109.5 . . ?
H4B_23 C4_23 H4C_23 109.5 . . ?
C2_23 C4_23 H4A_23 109.5 . . ?
C2_23 C4_23 H4B_23 109.5 . . ?
C2_23 C4_23 H4C_23 109.5 . . ?
C1_23 C2_23 C3_23 111.6(8) . . ?
C5_23 C2_23 C1_23 110.0(8) . . ?
C5_23 C2_23 C3_23 107.1(9) . . ?
C4_23 C2_23 C1_23 111.4(8) . . ?
C4_23 C2_23 C5_23 109.6(10) . . ?
C4_23 C2_23 C3_23 106.9(9) . . ?
C2_23 C3_23 H3A_23 109.5 . . ?
C2_23 C3_23 H3B_23 109.5 . . ?
C2_23 C3_23 H3C_23 109.5 . . ?
H3A_23 C3_23 H3B_23 109.5 . . ?
H3A_23 C3_23 H3C_23 109.5 . . ?
H3B_23 C3_23 H3C_23 109.5 . . ?
H3A_24 C3_24 H3B_24 109.5 . . ?
H3A_24 C3_24 H3C_24 109.5 . . ?
H3B_24 C3_24 H3C_24 109.5 . . ?
C2_24 C3_24 H3A_24 109.5 . . ?
C2_24 C3_24 H3B_24 109.5 . . ?
C2_24 C3_24 H3C_24 109.5 . . ?
H5A_24 C5_24 H5B_24 109.5 . . ?
H5A_24 C5_24 H5C_24 109.5 . . ?
H5B_24 C5_24 H5C_24 109.5 . . ?
C2_24 C5_24 H5A_24 109.5 . . ?
C2_24 C5_24 H5B_24 109.5 . . ?
C2_24 C5_24 H5C_24 109.5 . . ?
H4A_24 C4_24 H4B_24 109.5 . . ?
H4A_24 C4_24 H4C_24 109.5 . . ?
H4B_24 C4_24 H4C_24 109.5 . . ?
C2_24 C4_24 H4A_24 109.5 . . ?
C2_24 C4_24 H4B_24 109.5 . . ?
C2_24 C4_24 H4C_24 109.5 . . ?
C3_24 C2_24 C5_24 101.6(12) . . ?
C4_24 C2_24 C3_24 109.6(12) . . ?
C4_24 C2_24 C5_24 105.2(13) . . ?
C1_24 C2_24 C3_24 115.2(11) . . ?
C1_24 C2_24 C5_24 112.6(10) . . ?
C1_24 C2_24 C4_24 111.7(10) . . ?
C352 C1_24 C2_24 118.6(7) . . ?
C353 C1_24 C352 121.8(4) . . ?
C353 C1_24 C2_24 119.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 N12 C57 C56 -10.8(11) . . . . ?
Zn3 N12 C57 C58 167.8(6) . . . . ?
Zn3 N12 C60 C59 -169.6(6) . . . . ?
Zn3 N12 C60 C41 8.8(12) . . . . ?
Zn3 N403 C445 C444 -172.8(4) . . . . ?
Zn3 N403 C441 C442 173.1(4) . . . . ?
Zn3 N11 C52 C51 -11.1(12) . . . . ?
Zn3 N11 C52 C53 171.4(6) . . . . ?
Zn3 N11 C55 C56 10.9(12) . . . . ?
Zn3 N11 C55 C54 -171.3(6) . . . . ?
Zn3 N9 C45 C46 16.2(11) . . . . ?
Zn3 N9 C45 C44 -162.8(6) . . . . ?
Zn3 N9 C42 C43 163.2(6) . . . . ?
Zn3 N9 C42 C41 -14.1(13) . . . . ?
Zn3 N10 C47 C46 -6.9(12) . . . . ?
Zn3 N10 C47 C48 175.4(5) . . . . ?
Zn3 N10 C50 C51 3.9(12) . . . . ?
Zn3 N10 C50 C49 -172.7(6) . . . . ?
Zn1 N2 C15 C16 -11.3(11) . . . . ?
Zn1 N2 C15 C14 166.0(5) . . . . ?
Zn1 N2 C12 C13 -166.7(6) . . . . ?
Zn1 N2 C12 C11 10.1(13) . . . . ?
Zn1 N1 C17 C16 3.3(14) . . . . ?
Zn1 N1 C17 C18 -175.0(7) . . . . ?
Zn1 N1 C20 C19 178.0(8) . . . . ?
Zn1 N1 C20 C1 -5(2) . . . . ?
Zn1 N3 C7 C6 3.8(15) . . . . ?
Zn1 N3 C7 C8 -175.5(8) . . . . ?
Zn1 N3 C10 C11 -2.3(15) . . . . ?
Zn1 N3 C10 C9 176.8(8) . . . . ?
Zn1 N401 C605 C604 176.7(3) . . . . ?
Zn1 N401 C401 C402 -176.6(3) . . . . ?
Zn1 N401 C405 C404 176.7(3) . . . . ?
Zn1 N401 C601 C602 -176.8(3) . . . . ?
Zn1 N4 C5 C6 -23.2(15) . . . . ?
Zn1 N4 C5 C4 158.1(7) . . . . ?
Zn1 N4 C2 C3 -159.2(7) . . . . ?
Zn1 N4 C2 C1 23.9(17) . . . . ?
Zn6 N503 C541 C542 -179.7(3) . . . . ?
Zn6 N503 C745 C744 -178.7(3) . . . . ?
Zn6 N503 C545 C544 179.7(3) . . . . ?
Zn6 N503 C741 C742 178.7(3) . . . . ?
Zn6 N109 C142 C141 6.8(11) . . . . ?
Zn6 N109 C142 C143 -172.2(6) . . . . ?
Zn6 N109 C145 C146 -7.8(11) . . . . ?
Zn6 N109 C145 C144 173.5(6) . . . . ?
Zn6 N111 C155 C156 -8.4(12) . . . . ?
Zn6 N111 C155 C154 173.7(5) . . . . ?
Zn6 N111 C152 C151 1.4(12) . . . . ?
Zn6 N111 C152 C153 -174.0(5) . . . . ?
Zn6 N112 C157 C156 17.4(12) . . . . ?
Zn6 N112 C157 C158 -168.8(6) . . . . ?
Zn6 N112 C160 C141 -6.2(12) . . . . ?
Zn6 N112 C160 C159 167.8(6) . . . . ?
Zn6 N110 C147 C146 15.2(11) . . . . ?
Zn6 N110 C147 C148 -164.0(6) . . . . ?
Zn6 N110 C150 C149 166.3(6) . . . . ?
Zn6 N110 C150 C151 -13.7(11) . . . . ?
Zn2 N8 C37 C36 -12.3(12) . . . . ?
Zn2 N8 C37 C38 168.9(6) . . . . ?
Zn2 N8 C40 C39 -174.0(8) . . . . ?
Zn2 N8 C40 C21 9.3(17) . . . . ?
Zn2 N5 C25 C22 -168.7(14) . . . . ?
Zn2 N5 C25 C26 19.4(16) . . . . ?
Zn2 N5 C25 C24 -176.6(11) . . . . ?
Zn2 N5 C22 C25 168.1(14) . . . . ?
Zn2 N5 C22 C21 -3(2) . . . . ?
Zn2 N5 C22 C23 170.8(10) . . . . ?
Zn2 N402 C421 C422 178.5(3) . . . . ?
Zn2 N402 C425 C424 -178.4(3) . . . . ?
Zn2 N402 C625 C624 -177.6(3) . . . . ?
Zn2 N402 C621 C622 177.6(3) . . . . ?
Zn2 N7 C35 C36 17.7(12) . . . . ?
Zn2 N7 C35 C34 -167.4(6) . . . . ?
Zn2 N7 C32 C33 167.5(7) . . . . ?
Zn2 N7 C32 C31 -13.2(15) . . . . ?
Zn2 N6 C30 C31 6.2(18) . . . . ?
Zn2 N6 C30 C29 -175.2(8) . . . . ?
Zn2 N6 C27 C26 -4.3(15) . . . . ?
Zn2 N6 C27 C28 173.3(8) . . . . ?
Zn5 N106 C127 C126 4.7(15) . . . . ?
Zn5 N106 C127 C128 -173.7(7) . . . . ?
Zn5 N106 C130 C131 -8.9(15) . . . . ?
Zn5 N106 C130 C129 173.2(8) . . . . ?
Zn5 N107 C135 C134 172.2(6) . . . . ?
Zn5 N107 C135 C136 -14.6(14) . . . . ?
Zn5 N107 C132 C133 -172.4(7) . . . . ?
Zn5 N107 C132 C131 11.5(15) . . . . ?
Zn5 N108 C137 C136 8.1(13) . . . . ?
Zn5 N108 C137 C138 -166.5(8) . . . . ?
Zn5 N108 C140 C139 166.9(7) . . . . ?
Zn5 N108 C140 C121 -7.6(15) . . . . ?
Zn5 N105 C125 C126 -8.7(13) . . . . ?
Zn5 N105 C125 C124 170.3(6) . . . . ?
Zn5 N105 C122 C123 -169.7(7) . . . . ?
Zn5 N105 C122 C121 12.2(14) . . . . ?
Zn4 N501 C505 C504 177.6(3) 2_567 . . . ?
Zn4 N501 C705 C704 -174.9(3) 2_567 . . . ?
Zn4 N501 C701 C702 174.7(3) 2_567 . . . ?
Zn4 N501 C501 C502 -177.4(4) 2_567 . . . ?
Zn4 N103 C115 C116 -13.7(13) . . . . ?
Zn4 N103 C115 C114 169.3(6) . . . . ?
Zn4 N103 C112 C111 5.5(16) . . . . ?
Zn4 N103 C112 C113 -168.1(6) . . . . ?
Zn4 N101 C105 C104 165.5(8) . . . . ?
Zn4 N101 C105 C106 -9.7(16) . . . . ?
Zn4 N101 C102 C101 16.9(18) . . . . ?
Zn4 N101 C102 C103 -168.6(8) . . . . ?
Zn4 N102 C110 C111 -3.7(17) . . . . ?
Zn4 N102 C110 C109 169.5(8) . . . . ?
Zn4 N102 C107 C106 17.2(17) . . . . ?
Zn4 N102 C107 C108 -173.8(9) . . . . ?
Zn4 N104 C117 C116 13.3(14) . . . . ?
Zn4 N104 C117 C118 -173.1(7) . . . . ?
Zn4 N104 C120 C101 -2.6(18) . . . . ?
Zn4 N104 C120 C119 169.3(8) . . . . ?
N2 C15 C16 C17 -10.2(13) . . . . ?
N2 C15 C16 C65 166.8(8) . . . . ?
N2 C15 C14 C13 2.7(10) . . . . ?
N2 C12 C13 C14 0.4(10) . . . . ?
N2 C12 C11 C10 0.3(16) . . . . ?
N2 C12 C11 C211 -175.5(8) . . . . ?
N8 C37 C36 C35 -6.9(14) . . . . ?
N8 C37 C36 C68 168.5(8) . . . . ?
N8 C37 C38 C39 5.8(12) . . . . ?
N8 C40 C39 C38 8.7(14) . . . . ?
N8 C40 C21 C22 0(2) . . . . ?
N8 C40 C21 C221 174.1(12) . . . . ?
N503 C541 C542 C543 0.00(3) . . . . ?
N109 C142 C141 C160 2.0(15) . . . . ?
N109 C142 C141 C341 179.4(7) . . . . ?
N109 C142 C143 C144 -0.2(10) . . . . ?
N109 C145 C146 C147 -9.6(14) . . . . ?
N109 C145 C146 C161 167.3(8) . . . 2_567 ?
N109 C145 C144 C143 -2.2(11) . . . . ?
N12 C57 C56 C55 -4.6(14) . . . . ?
N12 C57 C56 C72 168.5(8) . . . . ?
N12 C57 C58 C59 2.1(12) . . . . ?
N12 C60 C59 C58 4.2(12) . . . . ?
N12 C60 C41 C42 4.3(16) . . . . ?
N12 C60 C41 C241 -171.6(7) . . . . ?
N403 C445 C444 C443 0.00(9) . . . . ?
N403 C441 C442 C443 -0.01(3) . . . . ?
N11 C52 C51 C251 179.4(7) . . . . ?
N11 C52 C51 C50 -0.9(14) . . . . ?
N11 C52 C53 C54 -1.4(11) . . . . ?
N11 C55 C56 C57 4.5(14) . . . . ?
N11 C55 C56 C72 -168.3(8) . . . . ?
N11 C55 C54 C53 1.1(12) . . . . ?
N111 C155 C156 C157 -6.7(14) . . . . ?
N111 C155 C156 C172 163.7(8) . . . . ?
N111 C155 C154 C153 1.3(10) . . . . ?
N111 C152 C151 C150 1.1(15) . . . . ?
N111 C152 C151 C351 179.3(7) . . . . ?
N111 C152 C153 C154 -0.2(10) . . . . ?
N112 C157 C156 C155 2.1(14) . . . . ?
N112 C157 C156 C172 -168.7(8) . . . . ?
N112 C157 C158 C159 1.9(12) . . . . ?
N112 C160 C159 C158 0.4(11) . . . . ?
N110 C147 C146 C145 5.7(14) . . . . ?
N110 C147 C146 C161 -171.3(8) . . . 2_567 ?
N110 C147 C148 C149 -4.3(11) . . . . ?
N110 C150 C149 C148 -3.3(10) . . . . ?
N110 C150 C151 C152 5.2(14) . . . . ?
N110 C150 C151 C351 -172.9(6) . . . . ?
N1 C17 C16 C15 14.5(14) . . . . ?
N1 C17 C16 C65 -162.4(9) . . . . ?
N1 C17 C18 C19 -2.3(13) . . . . ?
N1 C20 C19 C18 -7.2(14) . . . . ?
N1 C20 C1 C2 6(2) . . . . ?
N1 C20 C1 C201 171.8(12) . . . . ?
C563 C561 C514 C515 63.8(8) . . . . ?
C563 C561 C514 C513 -116.1(7) . . . . ?
C563 C561 C514 C713 -68.8(8) . . . . ?
C563 C561 C514 C715 111.2(7) . . . . ?
C563 C554 C753 C752 -179.4(5) . . . . ?
C563 C554 C553 C552 179.7(5) . . . . ?
C563 C554 C755 C756 179.4(5) . . . . ?
C563 C554 C555 C556 -179.7(5) . . . . ?
N9 C45 C46 C61 -170.1(8) . . . 2_656 ?
N9 C45 C46 C47 2.1(14) . . . . ?
N9 C45 C44 C43 -0.4(10) . . . . ?
N9 C42 C41 C60 -1.1(17) . . . . ?
N9 C42 C41 C241 174.5(7) . . . . ?
N106 C127 C126 C125 12.5(17) . . . . ?
N106 C127 C126 C169 -165.0(10) . . . . ?
N106 C127 C128 C129 1.6(13) . . . . ?
N106 C130 C131 C132 5.1(18) . . . . ?
N106 C130 C131 C331 -173.5(9) . . . . ?
N106 C130 C129 C128 -0.5(15) . . . . ?
N5 C25 C26 C27 3.9(19) . . . . ?
N5 C25 C26 C69 -171.9(11) . . . . ?
N5 C25 C24 C23 9.8(18) . . . . ?
N5 C22 C21 C40 -3(2) . . . . ?
N5 C22 C21 C221 -177.9(13) . . . . ?
N5 C22 C23 C24 2.7(19) . . . . ?
C534 C533 C532 C531 0.00(9) . . . . ?
N3 C7 C8 C9 -0.1(15) . . . . ?
N3 C10 C11 C12 -4.5(17) . . . . ?
N3 C10 C11 C211 171.5(9) . . . . ?
N3 C10 C9 C8 -3.9(15) . . . . ?
C562 C563 C561 C562 -0.5(12) . . . 2_567 ?
C562 C563 C561 C514 -179.4(7) . . . . ?
C562 C563 C554 C753 118.6(6) . . . . ?
C562 C563 C554 C553 71.4(7) . . . . ?
C562 C563 C554 C755 -60.8(8) . . . . ?
C562 C563 C554 C555 -108.9(6) . . . . ?
C562 C534 C533 C532 -179.6(5) . . . . ?
C562 C534 C535 C536 179.6(5) . . . . ?
C562 C534 C735 C736 179.7(5) . . . . ?
C562 C534 C733 C732 -179.7(5) . . . . ?
C562 C561 C514 C515 -115.0(7) 2_567 . . . ?
C562 C561 C514 C513 65.0(8) 2_567 . . . ?
C562 C561 C514 C713 112.3(7) 2_567 . . . ?
C562 C561 C514 C715 -67.7(8) 2_567 . . . ?
N402 C421 C422 C423 0.00(2) . . . . ?
N402 C625 C624 C423 0.00(3) . . . . ?
N501 C505 C504 C503 0.00(6) . . . . ?
N501 C701 C702 C503 -0.01(3) . . . . ?
N10 C47 C48 C49 -4.4(10) . . . . ?
N10 C50 C49 C48 -2.4(11) . . . . ?
N107 C135 C134 C133 -1.2(12) . . . . ?
N107 C135 C136 C137 -1.6(16) . . . . ?
N107 C135 C136 C168 172.1(9) . . . . ?
N107 C132 C133 C134 1.4(12) . . . . ?
N107 C132 C131 C130 -6.7(18) . . . . ?
N107 C132 C131 C331 171.9(9) . . . . ?
C551 C543 C744 C745 178.2(6) . . . . ?
C551 C543 C544 C545 -176.4(5) . . . . ?
C551 C543 C542 C541 176.4(5) . . . . ?
C551 C543 C742 C741 -178.3(5) . . . . ?
C551 C752 C753 C554 0.00(7) . . . . ?
C551 C756 C755 C554 0.00(6) . . . . ?
C551 C556 C555 C554 -0.01(7) . . . . ?
N103 C115 C116 C164 165.7(9) . . . . ?
N103 C115 C116 C117 -0.8(16) . . . . ?
N103 C115 C114 C113 -1.1(12) . . . . ?
N103 C112 C111 C110 6.8(19) . . . . ?
N103 C112 C111 C311 -177.0(11) . . . . ?
N103 C112 C113 C114 -2.1(12) . . . . ?
N4 C5 C4 C3 0.8(14) . . . . ?
N4 C2 C3 C4 0.9(14) . . . . ?
N4 C2 C1 C20 -16(2) . . . . ?
N4 C2 C1 C201 177.7(10) . . . . ?
C543 C551 C752 C753 177.9(5) . . . . ?
C543 C551 C756 C755 -177.9(5) . . . . ?
C543 C551 C552 C553 178.1(5) . . . . ?
C543 C551 C556 C555 -178.0(5) . . . . ?
C543 C744 C745 N503 0.00(4) . . . . ?
C543 C544 C545 N503 0.00(9) . . . . ?
C543 C742 C741 N503 0.00(2) . . . . ?
C431 C423 C422 C421 -179.4(6) . . . . ?
C431 C423 C424 C425 179.4(6) . . . . ?
C431 C423 C624 C625 180.0(6) . . . . ?
C431 C423 C622 C621 -180.0(6) . . . . ?
C431 C632 C633 C434 0.00(2) . . . . ?
C431 C432 C433 C434 0.00(8) . . . . ?
C431 C436 C435 C434 0.00(7) . . . . ?
N101 C105 C104 C103 3.8(15) . . . . ?
N101 C105 C106 C107 -8(2) . . . . ?
N101 C105 C106 C165 165.8(10) . . . . ?
N101 C102 C101 C120 -5(2) . . . . ?
N101 C102 C101 C301 175.1(11) . . . . ?
N101 C102 C103 C104 7.4(17) . . . . ?
N7 C35 C34 C33 1.5(12) . . . . ?
N7 C32 C33 C34 -2.8(13) . . . . ?
N7 C32 C31 C30 7(2) . . . . ?
N7 C32 C31 C231 -179.3(9) . . . . ?
C37 N8 C40 C39 -4.7(12) . . . . ?
C37 N8 C40 C21 178.7(12) . . . . ?
C37 C36 C35 N7 4.0(14) . . . . ?
C37 C36 C35 C34 -170.1(9) . . . . ?
C37 C38 C39 C40 -8.3(13) . . . . ?
N108 C137 C136 C135 5.1(15) . . . . ?
N108 C137 C136 C168 -168.8(10) . . . . ?
N108 C137 C138 C139 -0.6(14) . . . . ?
N108 C140 C121 C122 -3.2(18) . . . . ?
N108 C140 C121 C321 173.6(9) . . . . ?
N6 C30 C31 C32 -3(2) . . . . ?
N6 C30 C31 C231 -176.7(10) . . . . ?
N6 C30 C29 C28 1.5(15) . . . . ?
N6 C27 C28 C29 3.7(15) . . . . ?
C511 C503 C704 C705 179.3(5) . . . . ?
C511 C503 C702 C701 -179.3(5) . . . . ?
C511 C503 C502 C501 -179.7(5) . . . . ?
C511 C503 C504 C505 179.7(5) . . . . ?
C511 C512 C513 C514 0.00(3) . . . . ?
C511 C716 C715 C514 0.01(3) . . . . ?
C561 C563 C562 C534 180.0(7) . . . . ?
C561 C563 C562 C561 0.5(12) . . . 2_567 ?
C561 C563 C554 C753 -62.6(8) . . . . ?
C561 C563 C554 C553 -109.8(7) . . . . ?
C561 C563 C554 C755 118.1(7) . . . . ?
C561 C563 C554 C555 69.9(8) . . . . ?
C561 C514 C515 C516 -180.0(5) . . . . ?
C561 C514 C513 C512 180.0(5) . . . . ?
C561 C514 C713 C712 180.0(4) . . . . ?
C561 C514 C715 C716 180.0(4) . . . . ?
C454 C463 C462 C434 -0.4(12) . . . . ?
C454 C463 C462 C461 178.6(9) . . . . ?
C454 C455 C456 C451 0.000(14) . . . . ?
C454 C453 C452 C451 0.00(3) . . . . ?
C155 N111 C152 C151 176.3(9) . . . . ?
C155 N111 C152 C153 1.0(9) . . . . ?
C155 C154 C153 C152 -0.6(10) . . . . ?
N105 C125 C126 C127 -10.0(16) . . . . ?
N105 C125 C126 C169 167.6(9) . . . . ?
N105 C125 C124 C123 -2.1(11) . . . . ?
N105 C122 C123 C124 1.6(12) . . . . ?
N105 C122 C121 C321 -176.0(8) . . . . ?
N105 C122 C121 C140 0.9(17) . . . . ?
C554 C563 C562 C534 -1.2(10) . . . . ?
C554 C563 C562 C561 179.4(6) . . . 2_567 ?
C554 C563 C561 C562 -179.3(7) . . . 2_567 ?
C554 C563 C561 C514 1.8(11) . . . . ?
C554 C553 C552 C551 0.01(6) . . . . ?
C514 C515 C516 C511 0.00(8) . . . . ?
C514 C713 C712 C511 -0.01(8) . . . . ?
C423 C431 C632 C633 -179.2(5) . . . . ?
C423 C431 C432 C433 179.7(6) . . . . ?
C423 C431 C636 C635 179.2(5) . . . . ?
C423 C431 C436 C435 -179.7(6) . . . . ?
C423 C424 C425 N402 0.00(7) . . . . ?
C423 C622 C621 N402 0.00(9) . . . . ?
C503 C511 C516 C515 -179.0(5) . . . . ?
C503 C511 C512 C513 179.0(5) . . . . ?
C503 C511 C712 C713 179.6(5) . . . . ?
C503 C511 C716 C715 -179.6(5) . . . . ?
C503 C704 C705 N501 0.01(10) . . . . ?
C503 C502 C501 N501 0.00(6) . . . . ?
C45 N9 C42 C43 1.0(10) . . . . ?
C45 N9 C42 C41 -176.3(9) . . . . ?
C45 C46 C47 N10 -7.3(14) . . . . ?
C45 C46 C47 C48 170.1(8) . . . . ?
C15 N2 C12 C13 1.2(9) . . . . ?
C15 N2 C12 C11 178.0(9) . . . . ?
C15 C16 C65 C66 -86(5) . . . . ?
C15 C14 C13 C12 -1.8(10) . . . . ?
C531 C536 C535 C534 0.00(3) . . . . ?
C531 C523 C522 C521 -178.5(6) . . . . ?
C531 C736 C735 C534 0.00(3) . . . . ?
C531 C732 C733 C534 0.00(9) . . . . ?
C147 N110 C150 C149 0.8(9) . . . . ?
C147 N110 C150 C151 -179.2(8) . . . . ?
C147 C148 C149 C150 4.4(11) . . . . ?
C17 N1 C20 C19 5.8(13) . . . . ?
C17 N1 C20 C1 -177.5(14) . . . . ?
C17 C16 C65 C66 91(5) . . . . ?
C17 C18 C19 C20 5.4(14) . . . . ?
C434 C635 C636 C431 0.00(8) . . . . ?
C461 C463 C462 C434 -179.4(8) 2_656 . . . ?
C461 C463 C462 C461 -0.4(15) 2_656 . . . ?
N102 C110 C111 C112 -7.6(19) . . . . ?
N102 C110 C111 C311 176.1(11) . . . . ?
N102 C110 C109 C108 1.5(14) . . . . ?
N102 C107 C108 C109 8.5(16) . . . . ?
C52 N11 C55 C56 -179.8(8) . . . . ?
C52 N11 C55 C54 -2.0(10) . . . . ?
C52 C51 C251 C252 -88.2(8) . . . . ?
C52 C51 C251 C254 93.8(8) . . . . ?
C52 C51 C50 N10 4.7(14) . . . . ?
C52 C51 C50 C49 -179.2(9) . . . . ?
C52 C53 C54 C55 0.2(12) . . . . ?
C16 C15 C14 C13 -180.0(8) . . . . ?
C16 C17 C18 C19 179.4(10) . . . . ?
C51 C52 C53 C54 -178.9(9) . . . . ?
C51 C251 C252 C1_4 -178.0(6) . . . . ?
C51 C251 C254 C1_3 177.9(6) . . . . ?
C51 C50 C49 C48 -179.1(9) . . . . ?
C157 N112 C160 C141 -173.3(8) . . . . ?
C157 N112 C160 C159 0.6(9) . . . . ?
C157 C158 C159 C160 -1.4(12) . . . . ?
C127 N106 C130 C131 179.5(10) . . . . ?
C127 N106 C130 C129 1.5(12) . . . . ?
C127 C126 C169 C170 112(7) . . . . ?
C150 N110 C147 C146 -178.8(8) . . . . ?
C150 N110 C147 C148 2.0(9) . . . . ?
C463 C454 C455 C456 178.2(5) . . . . ?
C463 C454 C453 C452 -178.3(5) . . . . ?
C463 C454 C652 C651 -178.3(5) . . . . ?
C463 C454 C654 C655 178.4(5) . . . . ?
C463 C461 C462 C434 179.4(8) 2_656 . . . ?
C463 C461 C462 C463 0.4(16) 2_656 . . . ?
C463 C461 C414 C413 -82.8(10) 2_656 . . . ?
C463 C461 C414 C415 96.5(9) 2_656 . . . ?
C61 C46 C47 N10 165.1(8) 2_656 . . . ?
C61 C46 C47 C48 -17.4(12) 2_656 . . . ?
C115 N103 C112 C111 175.0(11) . . . . ?
C115 N103 C112 C113 1.4(10) . . . . ?
C115 C116 C117 N104 1.0(17) . . . . ?
C115 C116 C117 C118 -171.5(10) . . . . ?
C115 C114 C113 C112 1.9(12) . . . . ?
C46 C45 C44 C43 -179.4(8) . . . . ?
C46 C47 C48 C49 177.8(8) . . . . ?
C462 C434 C633 C632 179.8(5) . . . . ?
C462 C434 C635 C636 -179.8(5) . . . . ?
C462 C434 C433 C432 -179.8(5) . . . . ?
C462 C434 C435 C436 179.8(5) . . . . ?
C462 C461 C414 C413 96.8(9) . . . . ?
C462 C461 C414 C415 -83.9(10) . . . . ?
C403 C402 C401 N401 -0.01(10) . . . . ?
C403 C604 C605 N401 0.00(9) . . . . ?
C403 C404 C405 N401 0.00(3) . . . . ?
C403 C602 C601 N401 0.00(3) . . . . ?
C403 C411 C416 C415 179.6(7) . . . . ?
C36 C37 C38 C39 -173.0(9) . . . . ?
C36 C35 C34 C33 176.2(9) . . . . ?
C251 C51 C50 N10 -175.5(7) . . . . ?
C251 C51 C50 C49 0.5(13) . . . . ?
C251 C252 C1_4 C2_4 -179.1(7) . . . . ?
C251 C254 C1_3 C253 0.00(4) . . . . ?
C251 C254 C1_3 C2_3 -174.1(8) . . . . ?
C142 N109 C145 C146 -179.2(8) . . . . ?
C142 N109 C145 C144 2.1(9) . . . . ?
C142 C141 C160 N112 -2.3(15) . . . . ?
C142 C141 C160 C159 -174.7(10) . . . . ?
C142 C141 C341 C344 -112.2(8) . . . . ?
C142 C141 C341 C342 67.6(9) . . . . ?
C156 C155 C154 C153 -176.7(9) . . . . ?
C156 C157 C158 C159 175.3(9) . . . . ?
C145 N109 C142 C141 177.8(8) . . . . ?
C145 N109 C142 C143 -1.2(9) . . . . ?
C145 C144 C143 C142 1.4(11) . . . . ?
C137 N108 C140 C139 -1.4(11) . . . . ?
C137 N108 C140 C121 -175.9(10) . . . . ?
C137 C138 C139 C140 -0.3(14) . . . . ?
C12 N2 C15 C16 -179.5(8) . . . . ?
C12 N2 C15 C14 -2.2(9) . . . . ?
N104 C117 C118 C119 4.8(14) . . . . ?
N104 C120 C101 C102 -3(2) . . . . ?
N104 C120 C101 C301 177.4(11) . . . . ?
N104 C120 C119 C118 5.4(15) . . . . ?
C152 N111 C155 C156 176.6(8) . . . . ?
C152 N111 C155 C154 -1.4(9) . . . . ?
C135 N107 C132 C133 -2.1(10) . . . . ?
C135 N107 C132 C131 -178.2(11) . . . . ?
C135 C134 C133 C132 -0.2(13) . . . . ?
C451 C443 C444 C445 175.8(7) . . . . ?
C451 C443 C442 C441 -176.0(7) . . . . ?
C451 C651 C652 C454 0.00(6) . . . . ?
C451 C655 C654 C454 0.00(6) . . . . ?
C6 C7 C8 C9 -179.4(11) . . . . ?
C6 C5 C4 C3 -178.0(11) . . . . ?
C57 N12 C60 C59 -2.8(10) . . . . ?
C57 N12 C60 C41 175.7(8) . . . . ?
C57 C58 C59 C60 -3.7(12) . . . . ?
C35 N7 C32 C33 3.5(10) . . . . ?
C35 N7 C32 C31 -177.2(11) . . . . ?
C141 C142 C143 C144 -179.1(9) . . . . ?
C141 C160 C159 C158 173.7(10) . . . . ?
C141 C341 C344 C1_22 179.7(7) . . . . ?
C141 C341 C342 C1_21 -179.7(7) . . . . ?
C134 C135 C136 C137 170.6(9) . . . . ?
C134 C135 C136 C168 -15.7(15) . . . . ?
C7 N3 C10 C11 -175.7(10) . . . . ?
C7 N3 C10 C9 3.5(12) . . . . ?
C7 C6 C5 N4 1.5(17) . . . . ?
C7 C6 C5 C4 -179.8(10) . . . . ?
C7 C6 C64 C63 58(6) . . . . ?
C7 C8 C9 C10 2.4(15) . . . . ?
C164 C116 C117 N104 -165.3(9) . . . . ?
C164 C116 C117 C118 22.3(15) . . . . ?
C47 N10 C50 C51 176.1(8) . . . . ?
C47 N10 C50 C49 -0.5(10) . . . . ?
C47 C48 C49 C50 4.0(11) . . . . ?
C50 N10 C47 C46 -179.2(8) . . . . ?
C50 N10 C47 C48 3.1(9) . . . . ?
C50 C51 C251 C252 92.0(8) . . . . ?
C50 C51 C251 C254 -86.0(8) . . . . ?
C146 C147 C148 C149 176.5(9) . . . . ?
C146 C145 C144 C143 179.1(9) . . . . ?
C112 N103 C115 C116 176.8(9) . . . . ?
C112 N103 C115 C114 -0.3(11) . . . . ?
C105 N101 C102 C101 -178.9(12) . . . . ?
C105 N101 C102 C103 -4.3(13) . . . . ?
C105 C104 C103 C102 -6.8(17) . . . . ?
C105 C106 C107 N102 4(2) . . . . ?
C105 C106 C107 C108 -164.0(13) . . . . ?
C25 N5 C22 C21 -170.6(13) . . . . ?
C25 N5 C22 C23 2.7(15) . . . . ?
C25 C22 C21 C40 -25(5) . . . . ?
C25 C22 C21 C221 160(4) . . . . ?
C25 C22 C23 C24 4.6(11) . . . . ?
C25 C26 C27 N6 -11(2) . . . . ?
C25 C26 C27 C28 171.4(13) . . . . ?
C25 C26 C69 C70 53(7) . . . . ?
C25 C24 C23 C22 -6.8(17) . . . . ?
C43 C42 C41 C60 -177.9(10) . . . . ?
C43 C42 C41 C241 -2.2(16) . . . . ?
C116 C115 C114 C113 -178.1(10) . . . . ?
C116 C117 C118 C119 178.2(11) . . . . ?
C53 C52 C51 C251 -3.7(13) . . . . ?
C53 C52 C51 C50 176.1(9) . . . . ?
C5 N4 C2 C3 -0.3(12) . . . . ?
C5 N4 C2 C1 -177.2(13) . . . . ?
C5 C6 C7 N3 8.8(17) . . . . ?
C5 C6 C7 C8 -171.9(11) . . . . ?
C5 C6 C64 C63 -117(6) . . . . ?
C5 C4 C3 C2 -1.0(14) . . . . ?
C42 N9 C45 C46 178.7(8) . . . . ?
C42 N9 C45 C44 -0.4(9) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C42 C41 C241 C244 65.6(10) . . . . ?
C42 C41 C241 C242 -113.9(9) . . . . ?
C351 C354 C1_23 C353 0.000(9) . . . . ?
C351 C354 C1_23 C2_23 178.9(5) . . . . ?
C351 C352 C1_24 C353 0.000(10) . . . . ?
C351 C352 C1_24 C2_24 -175.6(7) . . . . ?
C144 C145 C146 C147 168.9(9) . . . . ?
C144 C145 C146 C161 -14.1(13) . . . 2_567 ?
C136 C137 C138 C139 -175.1(10) . . . . ?
C136 C135 C134 C133 -174.4(10) . . . . ?
C38 C37 C36 C35 171.8(9) . . . . ?
C38 C37 C36 C68 -12.9(13) . . . . ?
C55 N11 C52 C51 179.5(8) . . . . ?
C55 N11 C52 C53 2.0(9) . . . . ?
C32 N7 C35 C36 -178.0(8) . . . . ?
C32 N7 C35 C34 -3.1(10) . . . . ?
C32 C33 C34 C35 0.8(13) . . . . ?
C32 C31 C231 C234 59.5(13) . . . . ?
C32 C31 C231 C232 -112.2(10) . . . . ?
C44 C45 C46 C61 8.8(13) . . . 2_656 ?
C44 C45 C46 C47 -179.0(8) . . . . ?
C44 C43 C42 N9 -1.2(11) . . . . ?
C44 C43 C42 C41 175.9(10) . . . . ?
C354 C351 C151 C150 -118.6(7) . . . . ?
C354 C351 C151 C152 63.1(8) . . . . ?
C354 C351 C352 C1_24 0.000(5) . . . . ?
C354 C1_23 C2_23 C5_23 -57.0(9) . . . . ?
C354 C1_23 C2_23 C4_23 64.8(10) . . . . ?
C354 C1_23 C2_23 C3_23 -175.8(7) . . . . ?
C56 C57 C58 C59 -179.4(9) . . . . ?
C56 C55 C54 C53 178.9(9) . . . . ?
C132 N107 C135 C134 2.0(10) . . . . ?
C132 N107 C135 C136 175.3(9) . . . . ?
C132 C131 C331 C334 -65.6(12) . . . . ?
C132 C131 C331 C332 110.1(11) . . . . ?
C252 C251 C254 C1_3 0.00(3) . . . . ?
C252 C1_4 C2_4 C5_4 -64.9(10) . . . . ?
C252 C1_4 C2_4 C4_4 50.3(11) . . . . ?
C252 C1_4 C2_4 C3_4 169.9(9) . . . . ?
C60 N12 C57 C56 -178.1(8) . . . . ?
C60 N12 C57 C58 0.4(9) . . . . ?
C60 C41 C241 C244 -118.1(8) . . . . ?
C60 C41 C241 C242 62.5(9) . . . . ?
C160 N112 C157 C156 -175.3(8) . . . . ?
C160 N112 C157 C158 -1.5(10) . . . . ?
C160 C141 C341 C344 65.7(9) . . . . ?
C160 C141 C341 C342 -114.6(7) . . . . ?
C148 C147 C146 C145 -175.2(9) . . . . ?
C148 C147 C146 C161 7.8(13) . . . 2_567 ?
C125 N105 C122 C123 -2.8(11) . . . . ?
C125 N105 C122 C121 179.1(10) . . . . ?
C125 C126 C169 C170 -65(8) . . . . ?
C58 C57 C56 C55 177.1(9) . . . . ?
C58 C57 C56 C72 -9.8(14) . . . . ?
C443 C451 C456 C455 -179.9(5) . . . . ?
C443 C451 C452 C453 179.9(5) . . . . ?
C443 C451 C651 C652 -178.4(5) . . . . ?
C443 C451 C655 C654 178.4(5) . . . . ?
C114 C115 C116 C164 -17.7(13) . . . . ?
C114 C115 C116 C117 175.8(10) . . . . ?
C143 C142 C141 C160 -179.3(9) . . . . ?
C143 C142 C141 C341 -1.9(14) . . . . ?
C122 N105 C125 C126 -176.0(9) . . . . ?
C122 N105 C125 C124 3.0(11) . . . . ?
C122 C123 C124 C125 0.3(12) . . . . ?
C138 C137 C136 C135 179.1(11) . . . . ?
C138 C137 C136 C168 5.2(16) . . . . ?
C138 C139 C140 N108 1.1(13) . . . . ?
C138 C139 C140 C121 175.7(11) . . . . ?
C130 N106 C127 C126 176.6(10) . . . . ?
C130 N106 C127 C128 -1.8(11) . . . . ?
C130 C131 C331 C334 113.1(9) . . . . ?
C130 C131 C331 C332 -71.2(10) . . . . ?
C130 C129 C128 C127 -0.6(13) . . . . ?
C14 C15 C16 C17 173.0(9) . . . . ?
C14 C15 C16 C65 -10.0(12) . . . . ?
C321 C322 C1_18 C2_18 -180.0(3) . . . . ?
C321 C324 C1_17 C2_17 -174.9(11) . . . . ?
C154 C155 C156 C157 171.0(9) . . . . ?
C154 C155 C156 C172 -18.5(13) . . . . ?
C149 C150 C151 C152 -174.8(9) . . . . ?
C149 C150 C151 C351 7.1(12) . . . . ?
C139 C140 C121 C122 -176.8(11) . . . . ?
C139 C140 C121 C321 0.0(16) . . . . ?
C117 N104 C120 C101 -174.3(12) . . . . ?
C117 N104 C120 C119 -2.3(13) . . . . ?
C117 C118 C119 C120 -5.9(14) . . . . ?
C64 C6 C7 N3 -165.3(10) . . . . ?
C64 C6 C7 C8 13.9(17) . . . . ?
C64 C6 C5 N4 175.6(10) . . . . ?
C64 C6 C5 C4 -5.7(16) . . . . ?
C13 C12 C11 C10 176.9(9) . . . . ?
C13 C12 C11 C211 1.1(14) . . . . ?
C22 N5 C25 C26 -171.9(12) . . . . ?
C22 N5 C25 C24 -7.9(16) . . . . ?
C22 C25 C26 C27 -10(3) . . . . ?
C22 C25 C26 C69 175(2) . . . . ?
C22 C25 C24 C23 4.7(12) . . . . ?
C22 C21 C221 C222 71.2(12) . . . . ?
C22 C21 C221 C224 -104.1(12) . . . . ?
C110 N102 C107 C106 -176.6(12) . . . . ?
C110 N102 C107 C108 -7.6(15) . . . . ?
C110 C109 C108 C107 -5.4(14) . . . . ?
C20 N1 C17 C16 175.7(10) . . . . ?
C20 N1 C17 C18 -2.6(12) . . . . ?
C20 C1 C201 C202 134.6(12) . . . . ?
C20 C1 C201 C204 -38.7(17) . . . . ?
C158 C157 C156 C155 -170.8(10) . . . . ?
C158 C157 C156 C172 18.4(14) . . . . ?
C18 C17 C16 C15 -167.5(9) . . . . ?
C18 C17 C16 C65 15.6(14) . . . . ?
C253 C1_3 C2_3 C5_3 -59.5(10) . . . . ?
C253 C1_3 C2_3 C4_3 59.8(12) . . . . ?
C253 C1_3 C2_3 C3_3 -173.0(10) . . . . ?
C253 C1_4 C2_4 C5_4 116.2(9) . . . . ?
C253 C1_4 C2_4 C4_4 -128.7(9) . . . . ?
C253 C1_4 C2_4 C3_4 -9.0(13) . . . . ?
C140 N108 C137 C136 175.9(9) . . . . ?
C140 N108 C137 C138 1.3(12) . . . . ?
C151 C150 C149 C148 176.7(9) . . . . ?
C151 C152 C153 C154 -175.5(9) . . . . ?
C151 C351 C354 C1_23 179.5(5) . . . . ?
C151 C351 C352 C1_24 -179.5(4) . . . . ?
C33 C32 C31 C30 -174.0(12) . . . . ?
C33 C32 C31 C231 -0.1(17) . . . . ?
C59 C60 C41 C42 -177.5(10) . . . . ?
C59 C60 C41 C241 6.6(14) . . . . ?
C10 N3 C7 C6 177.1(10) . . . . ?
C10 N3 C7 C8 -2.2(13) . . . . ?
C123 C122 C121 C321 6.3(16) . . . . ?
C123 C122 C121 C140 -176.9(11) . . . . ?
C102 N101 C105 C104 0.7(13) . . . . ?
C102 N101 C105 C106 -174.6(12) . . . . ?
C102 C101 C301 C302 113.2(11) . . . . ?
C102 C101 C301 C304 -62.2(14) . . . . ?
C153 C152 C151 C150 175.6(8) . . . . ?
C153 C152 C151 C351 -6.3(13) . . . . ?
C341 C141 C160 N112 -179.8(7) . . . . ?
C341 C141 C160 C159 7.9(14) . . . . ?
C341 C344 C1_22 C2_22 -177.5(8) . . . . ?
C341 C342 C1_21 C343 0.00(6) . . . . ?
C341 C342 C1_21 C2_21 176.3(8) . . . . ?
C2 N4 C5 C6 178.5(10) . . . . ?
C2 N4 C5 C4 -0.3(12) . . . . ?
C2 C1 C201 C202 -58.3(14) . . . . ?
C2 C1 C201 C204 128.4(10) . . . . ?
C41 C60 C59 C58 -174.1(10) . . . . ?
C41 C241 C244 C1_1 -179.4(8) . . . . ?
C41 C241 C242 C1_2 179.4(8) . . . . ?
C241 C244 C1_1 C2_1 -178.2(9) . . . . ?
C241 C242 C1_2 C2_2 179.8(3) . . . . ?
C311 C314 C1_11 C313 0.00(3) . . . . ?
C311 C314 C1_11 C2_11 177.0(8) . . . . ?
C311 C312 C1_12 C313 0.00(4) . . . . ?
C311 C312 C1_12 C2_12 -170.2(9) . . . . ?
C314 C311 C312 C1_12 0.00(4) . . . . ?
C314 C311 C111 C112 74.3(11) . . . . ?
C314 C311 C111 C110 -109.3(11) . . . . ?
C313 C1_12 C2_12 C5_12 60.8(15) . . . . ?
C313 C1_12 C2_12 C4_12 179.5(10) . . . . ?
C313 C1_12 C2_12 C3_12 -62.5(13) . . . . ?
C312 C311 C314 C1_11 0.00(2) . . . . ?
C312 C311 C111 C112 -106.7(11) . . . . ?
C312 C311 C111 C110 69.8(11) . . . . ?
C312 C1_12 C2_12 C5_12 -129.7(12) . . . . ?
C312 C1_12 C2_12 C4_12 -10.9(15) . . . . ?
C312 C1_12 C2_12 C3_12 107.1(12) . . . . ?
C71 C70 C69 C26 24(13) . . . . ?
C30 N6 C27 C26 179.6(11) . . . . ?
C30 N6 C27 C28 -2.8(13) . . . . ?
C30 C31 C231 C234 -126.4(11) . . . . ?
C30 C31 C231 C232 61.8(14) . . . . ?
C30 C29 C28 C27 -3.1(16) . . . . ?
C104 C105 C106 C107 177.2(13) . . . . ?
C104 C105 C106 C165 -8.5(19) . . . . ?
C111 C112 C113 C114 -176.0(11) . . . . ?
C111 C110 C109 C108 175.1(12) . . . . ?
C111 C311 C314 C1_11 179.1(7) . . . . ?
C111 C311 C312 C1_12 -179.1(7) . . . . ?
C68 C36 C35 N7 -171.2(7) . . . . ?
C68 C36 C35 C34 14.8(13) . . . . ?
C344 C341 C342 C1_21 0.00(3) . . . . ?
C344 C1_22 C2_22 C5_22 -126.7(11) . . . . ?
C344 C1_22 C2_22 C4_22 -6.0(13) . . . . ?
C344 C1_22 C2_22 C3_22 113.9(10) . . . . ?
C211 C212 C1_19 C213 -0.01(7) . . . . ?
C211 C212 C1_19 C2_19 -171.7(9) . . . . ?
C211 C214 C1_20 C2_20 176.9(8) . . . . ?
C40 N8 C37 C36 178.1(9) . . . . ?
C40 N8 C37 C38 -0.7(11) . . . . ?
C40 C21 C221 C222 -103.5(13) . . . . ?
C40 C21 C221 C224 81.2(13) . . . . ?
C121 C122 C123 C124 179.6(10) . . . . ?
C121 C321 C322 C1_18 -179.6(8) . . . . ?
C121 C321 C324 C1_17 179.6(8) . . . . ?
C54 C55 C56 C57 -173.1(9) . . . . ?
C54 C55 C56 C72 14.1(14) . . . . ?
C352 C351 C354 C1_23 0.000(5) . . . . ?
C352 C351 C151 C150 61.0(7) . . . . ?
C352 C351 C151 C152 -117.4(7) . . . . ?
C126 C127 C128 C129 -176.9(11) . . . . ?
C126 C125 C124 C123 176.9(10) . . . . ?
C113 C112 C111 C110 179.3(10) . . . . ?
C113 C112 C111 C311 -4.4(17) . . . . ?
C3 C2 C1 C20 168.2(14) . . . . ?
C3 C2 C1 C201 2(2) . . . . ?
C133 C132 C131 C130 178.0(11) . . . . ?
C133 C132 C131 C331 -3.4(18) . . . . ?
C168 C167 C166 C165 -5(15) . . . . ?
C124 C125 C126 C127 171.1(10) . . . . ?
C124 C125 C126 C169 -11.3(15) . . . . ?
C212 C211 C11 C12 99.3(9) . . . . ?
C212 C211 C11 C10 -76.8(10) . . . . ?
C212 C1_19 C2_19 C5_19 -147.7(12) . . . . ?
C212 C1_19 C2_19 C4_19 91.4(13) . . . . ?
C212 C1_19 C2_19 C3_19 -22.8(15) . . . . ?
C353 C1_23 C2_23 C5_23 121.9(7) . . . . ?
C353 C1_23 C2_23 C4_23 -116.3(8) . . . . ?
C353 C1_23 C2_23 C3_23 3.1(10) . . . . ?
C106 C105 C104 C103 178.8(13) . . . . ?
C106 C107 C108 C109 177.7(12) . . . . ?
C26 C25 C24 C23 173.5(13) . . . . ?
C26 C27 C28 C29 -178.8(12) . . . . ?
C39 C40 C21 C22 -176.5(12) . . . . ?
C39 C40 C21 C221 -2(2) . . . . ?
C214 C211 C212 C1_19 0.00(3) . . . . ?
C214 C211 C11 C12 -85.4(10) . . . . ?
C214 C211 C11 C10 98.5(9) . . . . ?
C214 C1_20 C2_20 C5_20 55.5(12) . . . . ?
C214 C1_20 C2_20 C4_20 -62.6(11) . . . . ?
C214 C1_20 C2_20 C3_20 179.6(10) . . . . ?
C27 N6 C30 C31 -177.8(12) . . . . ?
C27 N6 C30 C29 0.8(13) . . . . ?
C27 C26 C69 C70 -124(7) . . . . ?
C244 C1_1 C2_1 C5_1 -62.0(12) . . . . ?
C244 C1_1 C2_1 C4_1 177.7(11) . . . . ?
C244 C1_1 C2_1 C3_1 56.2(12) . . . . ?
C254 C251 C252 C1_4 0.00(2) . . . . ?
C254 C1_3 C2_3 C5_3 114.8(9) . . . . ?
C254 C1_3 C2_3 C4_3 -125.9(10) . . . . ?
C254 C1_3 C2_3 C3_3 1.3(13) . . . . ?
C31 C32 C33 C34 177.9(12) . . . . ?
C31 C30 C29 C28 180.0(13) . . . . ?
C31 C231 C232 C1_8 172.2(9) . . . . ?
C533 C534 C562 C563 -111.7(7) . . . . ?
C533 C534 C562 C561 67.7(8) . . . 2_567 ?
C533 C534 C535 C536 0.00(6) . . . . ?
C532 C531 C536 C535 0.00(3) . . . . ?
C532 C531 C523 C524 -113.5(5) . . . . ?
C532 C531 C523 C522 64.6(6) . . . . ?
C632 C431 C423 C624 -8.8(7) . . . . ?
C632 C431 C423 C622 171.1(4) . . . . ?
C632 C431 C636 C635 0.00(6) . . . . ?
C131 C132 C133 C134 177.4(11) . . . . ?
C131 C130 C129 C128 -178.5(11) . . . . ?
C131 C331 C332 C1_15 -175.5(8) . . . . ?
C120 N104 C117 C116 -174.9(10) . . . . ?
C120 N104 C117 C118 -1.3(12) . . . . ?
C120 C101 C301 C302 -67.0(14) . . . . ?
C120 C101 C301 C304 117.6(11) . . . . ?
C107 N102 C110 C111 -169.8(12) . . . . ?
C107 N102 C110 C109 3.4(13) . . . . ?
C19 C20 C1 C2 -178.0(14) . . . . ?
C19 C20 C1 C201 -12(2) . . . . ?
C69 C26 C27 N6 164.2(11) . . . . ?
C69 C26 C27 C28 -12.9(19) . . . . ?
C11 C12 C13 C14 -176.6(9) . . . . ?
C11 C10 C9 C8 175.2(11) . . . . ?
C11 C211 C212 C1_19 175.5(7) . . . . ?
C11 C211 C214 C1_20 -175.7(7) . . . . ?
C432 C431 C423 C422 -179.3(4) . . . . ?
C432 C431 C423 C424 1.4(8) . . . . ?
C432 C431 C436 C435 0.00(9) . . . . ?
C334 C1_16 C2_16 C5_16 -35.0(11) . . . . ?
C334 C1_16 C2_16 C4_16 -160.2(12) . . . . ?
C334 C1_16 C2_16 C3_16 82.3(13) . . . . ?
C101 C102 C103 C104 -178.9(16) . . . . ?
C101 C120 C119 C118 177.1(14) . . . . ?
C101 C301 C304 C1_14 175.6(8) . . . . ?
C515 C514 C513 C512 0.00(3) . . . . ?
C9 C10 C11 C12 176.5(11) . . . . ?
C9 C10 C11 C211 -7.4(17) . . . . ?
C455 C454 C463 C461 69.0(10) . . . 2_656 ?
C455 C454 C463 C462 -109.9(8) . . . . ?
C455 C454 C453 C452 0.00(3) . . . . ?
C129 C130 C131 C132 -177.1(12) . . . . ?
C129 C130 C131 C331 4.3(16) . . . . ?
C128 C127 C126 C125 -169.3(10) . . . . ?
C128 C127 C126 C169 13.2(16) . . . . ?
C21 C22 C23 C24 176.1(13) . . . . ?
C21 C40 C39 C38 -174.6(12) . . . . ?
C21 C221 C224 C1_5 175.4(7) . . . . ?
C1 C20 C19 C18 176.0(14) . . . . ?
C1 C2 C3 C4 177.5(15) . . . . ?
C1 C201 C202 C1_9 -174.0(7) . . . . ?
C1 C201 C204 C1_10 173.0(9) . . . . ?
C223 C1_5 C2_5 C5_5 116.9(12) . . . . ?
C223 C1_5 C2_5 C4_5 -12.9(10) . . . . ?
C223 C1_5 C2_5 C3_5 -130.5(11) . . . . ?
C223 C1_6 C2_6 C5_6 63.2(12) . . . . ?
C223 C1_6 C2_6 C4_6 -47.6(12) . . . . ?
C223 C1_6 C2_6 C3_6 179.1(12) . . . . ?
C222 C221 C224 C1_5 0.000(16) . . . . ?
C222 C1_6 C2_6 C5_6 -116.8(12) . . . . ?
C222 C1_6 C2_6 C4_6 132.4(12) . . . . ?
C222 C1_6 C2_6 C3_6 -0.9(12) . . . . ?
C221 C222 C1_6 C223 0.00(2) . . . . ?
C221 C222 C1_6 C2_6 180.00(4) . . . . ?
C221 C224 C1_5 C223 0.00(3) . . . . ?
C221 C224 C1_5 C2_5 -179.99(4) . . . . ?
C224 C1_5 C2_5 C5_5 -63.1(12) . . . . ?
C224 C1_5 C2_5 C4_5 167.1(10) . . . . ?
C224 C1_5 C2_5 C3_5 49.5(11) . . . . ?
C456 C451 C443 C444 76.7(6) . . . . ?
C456 C451 C443 C442 -108.1(6) . . . . ?
C456 C451 C452 C453 0.00(3) . . . . ?
C322 C321 C121 C122 -112.5(9) . . . . ?
C322 C321 C121 C140 70.4(11) . . . . ?
C421 N402 C425 C424 0.00(4) . . . . ?
C29 C30 C31 C32 178.4(13) . . . . ?
C29 C30 C31 C231 5(2) . . . . ?
C109 C110 C111 C112 179.9(11) . . . . ?
C109 C110 C111 C311 3.6(17) . . . . ?
C24 C25 C26 C27 -159.6(14) . . . . ?
C24 C25 C26 C69 24.7(18) . . . . ?
C343 C1_22 C2_22 C5_22 56.1(13) . . . . ?
C343 C1_22 C2_22 C4_22 176.8(9) . . . . ?
C343 C1_22 C2_22 C3_22 -63.3(12) . . . . ?
C453 C454 C463 C461 -112.7(8) . . . 2_656 ?
C453 C454 C463 C462 68.4(9) . . . . ?
C453 C454 C455 C456 -0.001(17) . . . . ?
C103 C102 C101 C120 -177.4(15) . . . . ?
C103 C102 C101 C301 2(2) . . . . ?
C213 C1_19 C2_19 C5_19 40.6(15) . . . . ?
C213 C1_19 C2_19 C4_19 -80.4(12) . . . . ?
C213 C1_19 C2_19 C3_19 165.4(11) . . . . ?
C213 C1_20 C2_20 C5_20 -127.8(10) . . . . ?
C213 C1_20 C2_20 C4_20 114.1(9) . . . . ?
C213 C1_20 C2_20 C3_20 -3.7(14) . . . . ?
C301 C302 C1_13 C2_13 176.8(10) . . . . ?
C301 C304 C1_14 C2_14 173.7(10) . . . . ?
C744 C543 C742 C741 0.00(3) . . . . ?
C201 C202 C1_9 C2_9 180.00(4) . . . . ?
C201 C204 C1_10 C2_10 -179.9(3) . . . . ?
C202 C1_9 C2_9 C5_9 -59.5(14) . . . . ?
C202 C1_9 C2_9 C4_9 58.5(12) . . . . ?
C202 C1_9 C2_9 C3_9 177.1(12) . . . . ?
C203 C1_9 C2_9 C5_9 120.5(14) . . . . ?
C203 C1_9 C2_9 C4_9 -121.5(12) . . . . ?
C203 C1_9 C2_9 C3_9 -2.9(12) . . . . ?
C203 C1_10 C2_10 C4_10 -58.9(13) . . . . ?
C203 C1_10 C2_10 C5_10 65.4(14) . . . . ?
C203 C1_10 C2_10 C3_10 -174.0(13) . . . . ?
C204 C1_10 C2_10 C4_10 120.9(12) . . . . ?
C204 C1_10 C2_10 C5_10 -114.7(14) . . . . ?
C204 C1_10 C2_10 C3_10 5.9(13) . . . . ?
C752 C551 C543 C744 -75.5(6) . . . . ?
C752 C551 C543 C742 102.4(5) . . . . ?
C752 C551 C756 C755 0.00(9) . . . . ?
C119 C120 C101 C102 -173.4(15) . . . . ?
C119 C120 C101 C301 7(2) . . . . ?
C516 C511 C503 C502 176.3(4) . . . . ?
C516 C511 C503 C504 -3.4(6) . . . . ?
C516 C511 C512 C513 -0.01(6) . . . . ?
C324 C321 C121 C122 68.0(11) . . . . ?
C324 C321 C121 C140 -109.2(10) . . . . ?
C324 C1_17 C2_17 C5_17 157.5(13) . . . . ?
C324 C1_17 C2_17 C4_17 -82.3(15) . . . . ?
C324 C1_17 C2_17 C3_17 37.5(18) . . . . ?
C331 C332 C1_15 C333 0.00(4) . . . . ?
C331 C332 C1_15 C2_15 171.5(11) . . . . ?
C536 C531 C532 C533 -0.01(7) . . . . ?
C536 C531 C523 C524 65.4(7) . . . . ?
C536 C531 C523 C522 -116.4(5) . . . . ?
C633 C434 C462 C461 -60.5(10) . . . . ?
C633 C434 C462 C463 118.5(8) . . . . ?
C633 C434 C635 C636 0.01(8) . . . . ?
C544 C543 C542 C541 0.00(6) . . . . ?
C541 N503 C545 C544 0.00(6) . . . . ?
C635 C434 C462 C461 119.3(8) . . . . ?
C635 C434 C462 C463 -61.7(9) . . . . ?
C635 C434 C633 C632 0.00(5) . . . . ?
C333 C1_15 C2_15 C5_15 -65.8(15) . . . . ?
C333 C1_15 C2_15 C4_15 51.4(14) . . . . ?
C333 C1_15 C2_15 C3_15 169.9(13) . . . . ?
C333 C1_16 C2_16 C5_16 145.0(11) . . . . ?
C333 C1_16 C2_16 C4_16 19.8(12) . . . . ?
C333 C1_16 C2_16 C3_16 -97.7(13) . . . . ?
C512 C511 C503 C502 -2.7(7) . . . . ?
C512 C511 C503 C504 177.6(4) . . . . ?
C512 C511 C516 C515 0.01(8) . . . . ?
C636 C431 C423 C624 172.0(4) . . . . ?
C636 C431 C423 C622 -8.1(6) . . . . ?
C636 C431 C632 C633 0.00(3) . . . . ?
C753 C554 C755 C756 0.00(3) . . . . ?
C542 C543 C544 C545 0.00(8) . . . . ?
C304 C1_14 C2_14 C5_14 -119.2(14) . . . . ?
C304 C1_14 C2_14 C4_14 121.8(13) . . . . ?
C304 C1_14 C2_14 C3_14 0.9(17) . . . . ?
C553 C554 C555 C556 0.00(3) . . . . ?
C323 C1_17 C2_17 C5_17 -17.1(17) . . . . ?
C323 C1_17 C2_17 C4_17 103.1(14) . . . . ?
C323 C1_17 C2_17 C3_17 -137.1(14) . . . . ?
C422 C423 C424 C425 0.00(6) . . . . ?
C513 C514 C515 C516 0.00(6) . . . . ?
C452 C451 C443 C444 -103.1(6) . . . . ?
C452 C451 C443 C442 72.1(7) . . . . ?
C452 C451 C456 C455 0.000(16) . . . . ?
C165 C106 C107 N102 -169.9(11) . . . . ?
C165 C106 C107 C108 21.8(18) . . . . ?
C424 C423 C422 C421 0.00(4) . . . . ?
C745 N503 C741 C742 0.00(4) . . . . ?
C332 C1_15 C2_15 C5_15 122.9(14) . . . . ?
C332 C1_15 C2_15 C4_15 -119.9(13) . . . . ?
C332 C1_15 C2_15 C3_15 -1.4(19) . . . . ?
C433 C434 C462 C461 -114.3(8) . . . . ?
C433 C434 C462 C463 64.7(9) . . . . ?
C433 C434 C435 C436 0.00(3) . . . . ?
C704 C503 C702 C701 0.01(6) . . . . ?
C505 N501 C501 C502 0.01(8) . . . . ?
C545 N503 C541 C542 0.00(3) . . . . ?
C402 C403 C404 C405 0.00(3) . . . . ?
C402 C403 C411 C412 55.1(7) . . . . ?
C402 C403 C411 C416 -124.5(6) . . . . ?
C705 N501 C701 C702 0.00(3) . . . . ?
C243 C1_1 C2_1 C5_1 119.8(10) . . . . ?
C243 C1_1 C2_1 C4_1 -0.5(15) . . . . ?
C243 C1_1 C2_1 C3_1 -122.0(9) . . . . ?
C243 C1_2 C2_2 C5_2 114.8(11) . . . . ?
C243 C1_2 C2_2 C4_2 -126.3(12) . . . . ?
C243 C1_2 C2_2 C3_2 -2.5(12) . . . . ?
C604 C403 C602 C601 0.00(6) . . . . ?
C604 C403 C411 C412 -55.3(7) . . . . ?
C604 C403 C411 C416 125.1(6) . . . . ?
C742 C543 C744 C745 0.00(3) . . . . ?
C23 C22 C21 C40 -176.2(14) . . . . ?
C23 C22 C21 C221 9(2) . . . . ?
C741 N503 C745 C744 0.00(4) . . . . ?
C605 N401 C601 C602 0.00(3) . . . . ?
C701 N501 C705 C704 0.00(6) . . . . ?
C404 C403 C402 C401 0.00(7) . . . . ?
C404 C403 C411 C412 -124.3(6) . . . . ?
C404 C403 C411 C416 56.1(8) . . . . ?
C702 C503 C704 C705 -0.02(9) . . . . ?
C401 N401 C405 C404 -0.01(7) . . . . ?
C242 C1_2 C2_2 C5_2 -65.0(12) . . . . ?
C242 C1_2 C2_2 C4_2 53.9(12) . . . . ?
C242 C1_2 C2_2 C3_2 177.7(12) . . . . ?
C436 C431 C423 C422 0.3(8) . . . . ?
C436 C431 C423 C424 -178.9(4) . . . . ?
C436 C431 C432 C433 0.00(9) . . . . ?
C502 C503 C504 C505 0.00(3) . . . . ?
C405 N401 C401 C402 0.01(9) . . . . ?
C504 C503 C502 C501 0.00(3) . . . . ?
C435 C434 C462 C461 65.9(10) . . . . ?
C435 C434 C462 C463 -115.1(8) . . . . ?
C435 C434 C433 C432 0.00(3) . . . . ?
C303 C1_14 C2_14 C5_14 54.9(16) . . . . ?
C303 C1_14 C2_14 C4_14 -64.1(15) . . . . ?
C303 C1_14 C2_14 C3_14 175.0(13) . . . . ?
C525 C524 C523 C531 178.4(6) . . . . ?
C524 C525 N502 Zn5 177.1(4) . . . . ?
C524 C525 N502 C521 0.00(8) . . . . ?
C524 C523 C522 C521 0.00(3) . . . . ?
C523 C531 C532 C533 178.9(5) . . . . ?
C523 C531 C536 C535 -179.0(5) . . . . ?
C523 C531 C736 C735 180.0(5) . . . . ?
C523 C531 C732 C733 180.0(5) . . . . ?
C425 N402 C421 C422 0.00(2) . . . . ?
C602 C403 C604 C605 0.00(9) . . . . ?
C602 C403 C411 C412 124.0(6) . . . . ?
C602 C403 C411 C416 -55.6(8) . . . . ?
C601 N401 C605 C604 0.00(6) . . . . ?
C233 C1_7 C2_7 C5_7 -149.8(13) . . . . ?
C233 C1_7 C2_7 C4_7 87.4(15) . . . . ?
C233 C1_7 C2_7 C3_7 -31.0(18) . . . . ?
C233 C1_8 C2_8 C5_8 -51.4(14) . . . . ?
C233 C1_8 C2_8 C4_8 -171.8(14) . . . . ?
C233 C1_8 C2_8 C3_8 65.2(15) . . . . ?
C234 C1_7 C2_7 C5_7 40.7(16) . . . . ?
C234 C1_7 C2_7 C4_7 -82.1(15) . . . . ?
C234 C1_7 C2_7 C3_7 159.5(14) . . . . ?
C231 C234 C1_7 C233 0.00(3) . . . . ?
C231 C234 C1_7 C2_7 169.6(11) . . . . ?
C231 C232 C1_8 C2_8 -179.9(3) . . . . ?
C232 C1_8 C2_8 C5_8 128.5(14) . . . . ?
C232 C1_8 C2_8 C4_8 8.1(14) . . . . ?
C232 C1_8 C2_8 C3_8 -114.9(15) . . . . ?
C756 C551 C543 C744 102.4(5) . . . . ?
C756 C551 C543 C742 -79.7(6) . . . . ?
C756 C551 C752 C753 0.00(8) . . . . ?
C755 C554 C753 C752 0.00(3) . . . . ?
C552 C551 C543 C544 -145.2(4) . . . . ?
C552 C551 C543 C542 38.9(7) . . . . ?
C552 C551 C556 C555 0.02(9) . . . . ?
C535 C534 C562 C563 68.7(8) . . . . ?
C535 C534 C562 C561 -111.9(7) . . . 2_567 ?
C535 C534 C533 C532 0.00(9) . . . . ?
C556 C551 C543 C544 32.8(7) . . . . ?
C556 C551 C543 C542 -143.1(4) . . . . ?
C556 C551 C552 C553 -0.02(8) . . . . ?
C555 C554 C553 C552 0.00(3) . . . . ?
C501 N501 C505 C504 -0.01(8) . . . . ?
C713 C514 C715 C716 0.00(3) . . . . ?
C712 C511 C503 C704 28.1(6) . . . . ?
C712 C511 C503 C702 -152.7(4) . . . . ?
C712 C511 C716 C715 -0.02(6) . . . . ?
C716 C511 C503 C704 -152.3(4) . . . . ?
C716 C511 C503 C702 26.8(7) . . . . ?
C716 C511 C712 C713 0.02(8) . . . . ?
C715 C514 C713 C712 0.00(6) . . . . ?
C651 C451 C443 C444 -147.5(5) . . . . ?
C651 C451 C443 C442 27.7(8) . . . . ?
C651 C451 C655 C654 0.00(3) . . . . ?
C652 C454 C463 C461 -69.2(9) . . . 2_656 ?
C652 C454 C463 C462 111.8(8) . . . . ?
C652 C454 C654 C655 0.00(8) . . . . ?
C655 C451 C443 C444 34.0(7) . . . . ?
C655 C451 C443 C442 -150.8(5) . . . . ?
C655 C451 C651 C652 0.00(3) . . . . ?
C654 C454 C463 C461 112.4(8) . . . 2_656 ?
C654 C454 C463 C462 -66.5(9) . . . . ?
C654 C454 C652 C651 0.00(8) . . . . ?
C413 C412 C411 C403 -179.6(7) . . . . ?
C413 C412 C411 C416 0.0 . . . . ?
C412 C413 C414 C461 179.3(7) . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C411 C403 C402 C401 -179.5(6) . . . . ?
C411 C403 C604 C605 179.4(6) . . . . ?
C411 C403 C404 C405 179.5(6) . . . . ?
C411 C403 C602 C601 -179.4(6) . . . . ?
C411 C416 C415 C414 0.0 . . . . ?
C416 C415 C414 C461 -179.3(7) . . . . ?
C416 C415 C414 C413 0.0 . . . . ?
C414 C461 C462 C434 -0.2(13) . . . . ?
C414 C461 C462 C463 -179.2(8) . . . . ?
C414 C413 C412 C411 0.0 . . . . ?
C625 N402 C621 C622 0.00(6) . . . . ?
C624 C423 C622 C621 0.00(8) . . . . ?
C622 C423 C624 C625 0.00(6) . . . . ?
C621 N402 C625 C624 0.00(3) . . . . ?
C522 C521 N502 Zn5 -177.0(4) . . . . ?
Cl2 C983 C982 Cl1 0.8(14) . . . . ?
Cl2 C983 C982 C987 -178.4(12) . . . . ?
Cl2 C983 C984 C985 179.9(11) . . . . ?
Cl1 C982 C987 C986 177.7(12) . . . . ?
C983 C982 C987 C986 -3(2) . . . . ?
C982 C983 C984 C985 -0.6(19) . . . . ?
C982 C987 C986 C985 3(2) . . . . ?
C987 C986 C985 C984 -2(3) . . . . ?
C986 C985 C984 C983 0(2) . . . . ?
C984 C983 C982 Cl1 -178.7(10) . . . . ?
C984 C983 C982 C987 2(2) . . . . ?
C736 C531 C523 C524 27.3(7) . . . . ?
C736 C531 C523 C522 -154.5(5) . . . . ?
C736 C531 C732 C733 0.00(7) . . . . ?
C735 C534 C562 C563 107.2(7) . . . . ?
C735 C534 C562 C561 -73.4(8) . . . 2_567 ?
C735 C534 C733 C732 0.00(9) . . . . ?
C732 C531 C523 C524 -152.7(5) . . . . ?
C732 C531 C523 C522 25.5(7) . . . . ?
C732 C531 C736 C735 0.00(3) . . . . ?
C733 C534 C562 C563 -73.1(8) . . . . ?
C733 C534 C562 C561 106.3(7) . . . 2_567 ?
C733 C534 C735 C736 0.00(6) . . . . ?
C1_1 C243 C1_2 C2_2 -179.8(3) . . . . ?
C1_2 C243 C1_1 C2_1 178.1(9) . . . . ?
C1_3 C253 C1_4 C2_4 179.0(8) . . . . ?
C1_4 C253 C1_3 C254 0.00(4) . . . . ?
C1_4 C253 C1_3 C2_3 174.4(7) . . . . ?
C1_5 C223 C1_6 C222 0.01(5) . . . . ?
C1_5 C223 C1_6 C2_6 -179.99(5) . . . . ?
C1_6 C223 C1_5 C224 -0.01(5) . . . . ?
C1_6 C223 C1_5 C2_5 179.99(6) . . . . ?
C1_6 C222 C221 C21 -175.2(7) . . . . ?
C1_6 C222 C221 C224 0.000(19) . . . . ?
C1_7 C233 C1_8 C2_8 179.9(3) . . . . ?
C1_7 C234 C231 C31 -172.0(9) . . . . ?
C1_7 C234 C231 C232 0.00(2) . . . . ?
C1_8 C233 C1_7 C2_7 -169.3(11) . . . . ?
C1_9 C203 C1_10 C2_10 179.9(3) . . . . ?
C1_10 C203 C1_9 C2_9 180.00(4) . . . . ?
C3_11 C2_11 C1_11 C314 168.5(11) . . . . ?
C3_11 C2_11 C1_11 C313 -14.7(15) . . . . ?
C5_11 C2_11 C1_11 C314 50.5(14) . . . . ?
C5_11 C2_11 C1_11 C313 -132.8(11) . . . . ?
C4_11 C2_11 C1_11 C314 -66.3(13) . . . . ?
C4_11 C2_11 C1_11 C313 110.5(11) . . . . ?
C1_11 C313 C1_12 C312 0.00(4) . . . . ?
C1_11 C313 C1_12 C2_12 170.6(8) . . . . ?
C1_12 C313 C1_11 C314 0.00(3) . . . . ?
C1_12 C313 C1_11 C2_11 -176.8(9) . . . . ?
C3_13 C2_13 C1_13 C302 -68.6(16) . . . . ?
C3_13 C2_13 C1_13 C303 107.8(14) . . . . ?
C5_13 C2_13 C1_13 C302 171.1(11) . . . . ?
C5_13 C2_13 C1_13 C303 -12.5(16) . . . . ?
C4_13 C2_13 C1_13 C302 52.2(16) . . . . ?
C4_13 C2_13 C1_13 C303 -131.3(12) . . . . ?
C1_13 C302 C301 C101 -175.5(8) . . . . ?
C1_13 C303 C1_14 C304 0.00(10) . . . . ?
C1_13 C303 C1_14 C2_14 -173.4(10) . . . . ?
C1_14 C303 C1_13 C302 0.00(8) . . . . ?
C1_14 C303 C1_13 C2_13 -176.8(10) . . . . ?
C1_16 C334 C331 C131 175.5(8) . . . . ?
C1_16 C334 C331 C332 0.00(2) . . . . ?
C1_16 C333 C1_15 C332 0.00(4) . . . . ?
C1_17 C323 C1_18 C2_18 180.0(3) . . . . ?
C3_18 C2_18 C1_18 C322 -44.8(12) . . . . ?
C3_18 C2_18 C1_18 C323 135.2(12) . . . . ?
C5_18 C2_18 C1_18 C322 -163.1(12) . . . . ?
C5_18 C2_18 C1_18 C323 16.9(12) . . . . ?
C4_18 C2_18 C1_18 C322 75.7(13) . . . . ?
C4_18 C2_18 C1_18 C323 -104.3(13) . . . . ?
C1_18 C323 C1_17 C2_17 175.1(10) . . . . ?
C1_19 C213 C1_20 C2_20 -176.7(8) . . . . ?
C1_20 C213 C1_19 C212 0.00(9) . . . . ?
C1_20 C213 C1_19 C2_19 172.0(9) . . . . ?
C3_21 C2_21 C1_21 C342 55.5(13) . . . . ?
C3_21 C2_21 C1_21 C343 -128.9(11) . . . . ?
C5_21 C2_21 C1_21 C342 -64.5(11) . . . . ?
C5_21 C2_21 C1_21 C343 111.2(11) . . . . ?
C4_21 C2_21 C1_21 C342 -178.7(10) . . . . ?
C4_21 C2_21 C1_21 C343 -3.1(15) . . . . ?
C1_21 C343 C1_22 C2_22 177.4(8) . . . . ?
C1_22 C343 C1_21 C342 0.00(10) . . . . ?
C1_22 C343 C1_21 C2_21 -175.7(10) . . . . ?
C1_23 C353 C1_24 C352 0.000(13) . . . . ?
C1_23 C353 C1_24 C2_24 175.6(7) . . . . ?
C3_24 C2_24 C1_24 C352 179.7(10) . . . . ?
C3_24 C2_24 C1_24 C353 4.0(14) . . . . ?
C5_24 C2_24 C1_24 C352 63.8(12) . . . . ?
C5_24 C2_24 C1_24 C353 -111.9(10) . . . . ?
C4_24 C2_24 C1_24 C352 -54.3(13) . . . . ?
C4_24 C2_24 C1_24 C353 130.0(11) . . . . ?
C1_24 C353 C1_23 C354 0.000(12) . . . . ?
C1_24 C353 C1_23 C2_23 -178.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.164 -0.109 -0.296 16643.4 4563.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


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

data_P6-C60
_database_code_depnum_ccdc_archive 'CCDC 2374894'
loop_
_audit_author_name
_audit_author_address
'Wojciech Stawski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
#_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
w.stawski97@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C312 H312 N24), 4(C6 H4 Cl2), C60'
_chemical_formula_sum            'C240 H172 Cl8 N12'
_chemical_formula_weight         3507.49
_chemical_melting_point          ?
#_chemical_oxdiff_formula         'C600 H318 N24 Cl8'
#_chemical_oxdiff_usercomment     'cP6 tBu free +C60 +T6'
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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.1388(3)
_cell_length_b                   53.4956(7)
_cell_length_c                   31.8306(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.7920(10)
_cell_angle_gamma                90
_cell_volume                     32830.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50149
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      42.2280
_cell_measurement_theta_min      3.9440
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
#_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7328
_exptl_crystal_preparation       'As described in the main text.'
_exptl_crystal_recrystallization_method 
;
Vapor diffusion of methanol into mixture 
of nanoring and fullerene C60 in ortho-dichlorobenzene.
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            234517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        43.132
_diffrn_reflns_theta_max         43.132
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  37.00   1.00   10.00    --   42.80 -37.00 -60.00   27
  2  ω     72.00 100.00   1.00   10.00    --   42.80 178.00 -60.00   28
  3  ω     40.00  67.00   1.00   10.00    --   42.80 -69.00  57.54   27
  4  ω    -23.00  15.00   1.00   10.00    --   42.80 -69.00  57.54   38
  5  ω     31.00  74.00   1.00   10.00    --   42.80 -99.00  30.00   43
  6  ω     30.00  71.00   1.00   10.00    --   42.80  37.00 -90.00   41
  7  ω     58.00 112.00   1.00   10.00    --   42.80  57.00 -90.00   54
  8  ω     59.00 117.00   1.00   10.00    --   42.80-178.00-120.00   58
  9  ω     -2.00  25.00   1.00   10.00    --   42.80 -77.00 -90.00   27
 10  ω     30.00  68.00   1.00   10.00    --   42.80 -57.00  30.00   38
 11  ω    -21.00   6.00   1.00   10.00    --   42.80 -19.00-120.00   27
 12  ω     21.00  46.00   1.00   10.00    --   42.80 -19.00-120.00   25
 13  ω     12.00  48.00   1.00   10.00    --   42.80 -19.00  60.00   36
 14  ω    -29.00  -1.00   1.00   10.00    --   42.80 -37.00 150.00   28
 15  ω     15.00  41.00   1.00   10.00    --   42.80 -37.00 150.00   26
 16  ω     13.00  65.00   1.00   10.00    --   42.80 -77.00 -60.00   52
 17  ω     25.00  64.00   1.00   10.00    --   42.80 -99.00-150.00   39
 18  ω     32.00  83.00   1.00   10.00    --   42.80 -99.00   0.00   51
 19  ω    -16.00  47.00   1.00   10.00    --   42.80 -77.00 120.00   63
 20  ω    -16.00   9.00   1.00   10.00    --   42.80 -77.00-120.00   25
 21  ω     49.00  74.00   1.00   10.00    --   42.80 -77.00-120.00   25
 22  ω     21.00  50.00   1.00   10.00    --   42.80  37.00-120.00   29
 23  ω     72.00 110.00   1.00   10.00    --   42.80  37.00-120.00   38
 24  ω     62.00 111.00   1.00   10.00    --   42.80  37.00  90.00   49
 25  ω    -22.00  47.00   1.00   10.00    --   42.80 -57.00   0.00   69
 26  ω     76.00 101.00   1.00   10.00    --   42.80 178.00 120.00   25
 27  ω   -112.00 -64.00   1.00   10.00    --  -43.42 178.00-180.00   48
 28  ω      9.00  34.00   1.00   10.00    --  -43.42  19.00 -30.00   25
 29  ω    -25.00   2.00   1.00   10.00    --   42.80 -57.00-120.00   27
 30  ω     64.00  91.00   1.00   10.00    --   42.80  37.00 150.00   27
 31  ω     52.00  79.00   1.00   10.00    --   42.80 -99.00 120.00   27
 32  ω     17.00  44.00   1.00   10.00    --   42.80 -52.00   2.45   27
 33  ω     56.00  82.00   1.00   10.00    --   42.80 -99.00-180.00   26
 34  ω     29.00  56.00   1.00   10.00    --   42.80 -53.00-111.94   27
 35  ω     69.00  96.00   1.00   10.00    --   42.80  19.00   0.00   27
 36  ω     14.00  56.00   1.00   10.00    --   42.80 -37.00  30.00   42
 37  ω     40.00  67.00   1.00   10.00    --   42.80 -53.00 150.79   27
 38  ω     28.00  58.00   1.00   10.00    --   42.80  57.00  60.00   30
 39  ω    -26.00   1.00   1.00   10.00    --   42.80 -57.00 120.00   27
 40  ω      9.00  62.00   1.00   10.00    --   42.80 -99.00-120.00   53
 41  ω     47.00  74.00   1.00   10.00    --   42.80 -99.00  60.00   27
 42  ω    -23.00   2.00   1.00   10.00    --   42.80 -19.00 -60.00   25
 43  ω     61.00 108.00   1.00   10.00    --   42.80-178.00  60.00   47
 44  ω     -6.00  21.00   1.00   10.00    --   42.80 -53.00 150.79   27
 45  ω     45.00  72.00   1.00   10.00    --   42.80  57.00  90.00   27
 46  ω     13.00  40.00   1.00   10.00    --   42.80 -99.00 120.00   27
 47  ω    -11.00  16.00   1.00   10.00    --   42.80 -57.00-150.00   27
 48  ω     18.00  46.00   1.00   10.00    --   42.80 -19.00 150.00   28
 49  ω     26.00  66.00   1.00   10.00    --   42.80 -57.00-150.00   40
 50  ω     72.00 112.00   1.00   10.00    --   42.80  37.00-180.00   40
 51  ω     82.00 116.00   1.00   10.00    --   42.80  19.00-180.00   34
 52  ω     96.00 121.00   1.00   10.00    --   42.80  19.00  30.00   25
 53  ω     71.00  98.00   1.00   10.00    --   42.80 178.00-180.00   27
 54  ω     83.00 108.00   1.00   10.00    --   42.80 178.00-150.00   25
 55  ω     82.00 111.00   1.00   10.00    --   42.80  57.00 -60.00   29
 56  ω     15.00  40.00   1.00   10.00    --   42.80 -19.00-180.00   25
 57  ω    -29.00  -2.00   1.00   10.00    --   42.80 -19.00 -90.00   27
 58  ω     13.00  39.00   1.00   10.00    --   42.80 -19.00   0.00   26
 59  ω      2.00  27.00   1.00   10.00    --   42.80 -37.00   0.00   25
 60  ω     39.00  73.00   1.00   10.00    --   42.80 -77.00 -30.00   34
 61  ω     -1.00  25.00   1.00   10.00    --   42.80 -77.00   0.00   26
 62  ω     35.00  82.00   1.00   10.00    --   42.80 -99.00 -90.00   47
 63  ω     66.00  93.00   1.00   10.00    --   42.80  37.00 -60.00   27
 64  ω    -33.00  -8.00   1.00   10.00    --  -43.42  57.00 -90.00   25
 65  ω    -97.00 -72.00   1.00   10.00    --  -43.42 -19.00 -90.00   25
 66  ω    -23.00   2.00   1.00   10.00    --  -43.42  77.00   0.00   25
 67  ω    -69.00 -42.00   1.00   10.00    --  -43.42 -48.00  91.64   27
 68  ω      0.00  25.00   1.00   10.00    --  -43.42  57.00-150.00   25
 69  ω    -39.00 -14.00   1.00   10.00    --  -43.42 -69.00 143.98   25
 70  ω   -100.00 -65.00   1.00   10.00    --  -43.42 -69.00 143.98   35
 71  ω     10.00  35.00   1.00   10.00    --   42.80  82.00-129.70   25
 72  ω     88.00 113.00   1.00   10.00    --   42.80  63.00-113.16   25
 73  ω     12.00  41.00   1.00   10.00    --   42.80  76.00  92.16   29
 74  ω     16.00  70.00   1.00   10.00    --   42.80  63.00-113.16   54
 75  ω     15.00  42.00   1.00   10.00    --   42.80  82.00   6.63   27
 76  ω     12.00  41.00   1.00   10.00    --   42.80  81.00 111.11   29
 77  ω     20.00  55.00   1.00   10.00    --   42.80  51.00 142.30   35
 78  ω     75.00 102.00   1.00   10.00    --   42.80  51.00 142.30   27
 79  ω     11.00  40.00   1.00   10.00    --   42.80  78.00 -67.91   29
 80  ω     67.00 102.00   1.00   10.00    --   42.80  37.00 120.00   35
 81  ω     13.00  39.00   1.00   10.00    --   42.80  80.00 -40.60   26
 82  ω     22.00  59.00   1.00   10.00    --   42.80  37.00   0.00   37
 83  ω     81.00 116.00   1.00   10.00    --   42.80  37.00   0.00   35
 84  ω     12.00  37.00   1.00   10.00    --   42.80  76.00 169.02   25
 85  ω     16.00  61.00   1.00   10.00    --   42.80  57.00  30.00   45
 86  ω     83.00 110.00   1.00   10.00    --   42.80  57.00  30.00   27
 87  ω     15.00  55.00   1.00   10.00    --   42.80  68.00-175.38   40
 88  ω     59.00  89.00   1.00   10.00    --   42.80  68.00-175.38   30
 89  ω     20.00  47.00   1.00   10.00    --   42.80  37.00 120.00   27
 90  ω    -43.00 -13.00   1.00   10.00    --  -43.42  57.00-150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405770000
_diffrn_orient_matrix_UB_12      -0.0001839000
_diffrn_orient_matrix_UB_13      0.0491064000
_diffrn_orient_matrix_UB_21      0.0207129000
_diffrn_orient_matrix_UB_22      -0.0274320000
_diffrn_orient_matrix_UB_23      -0.0039568000
_diffrn_orient_matrix_UB_31      0.0656313000
_diffrn_orient_matrix_UB_32      0.0087753000
_diffrn_orient_matrix_UB_33      -0.0113362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8277
_reflns_number_total             12095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     4278
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1395
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3668P)²+51.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4051
_refine_ls_wR_factor_ref         0.4512
_refine_special_details          
;
The crystals diffracted poorly and only up to 1.13A resolution. 
Distance restraints were used to model some aryl groups, 
together with global SIMU and RIGU due to low data resolution. 
Fullerene fragment was placed with help of the FragmentDB tool in Olex2, 
deleting unnecessary atoms to match the part in the asymmetric unit. 
Solvent masking (Olex2 subroutine) was used to account for the electron density 
of the smeared electron density coming from diffuse solvent.,SQUEEZE
;
#_olex2_refinement_description    
#;
#1. Restrained distances
# C67-C83 = C67-C68 = C83-C84 = C84-C69 = C69-C68 = C61-C60 = C61-C62 = C60-C64
# = C65-C66 = C65-C79 = C66-C80 = C80-C89 = C81-C82 = C85-C70 = C85-C86 = C70-
# C71 = C71-C72 = C62-C63 = C63-C64 = C77-C78 = C77-C76 = C78-C88 = C79-C89 =
# C86-C72 = C73-C74 = C74-C75 = C76-C87 = C87-C88
# 1.45 with sigma of 0.02
# C67-C66 = C83-C82 = C69-C70 = C68-C61 = C60-C65 = C80-C81 = C71-C62 = C63-C74
# = C64-C77 = C78-C79 = C72-C73 = C75-C76
# 1.4 with sigma of 0.02
# C67-C84 = C67-C69 = C83-C69 = C84-C68 = C61-C64 = C61-C63 = C60-C63 = C65-C80
# = C65-C89 = C66-C89 = C80-C79 = C85-C71 = C85-C72 = C70-C72 = C71-C86 = C62-
# C64 = C77-C88 = C77-C87 = C78-C87 = C73-C75 = C76-C88
# 2.35 with sigma of 0.04
# C67-C82 = C67-C61 = C67-C65 = C67-C80 = C83-C81 = C84-C70 = C69-C61 = C69-C85
# = C69-C71 = C68-C60 = C68-C62 = C61-C65 = C61-C71 = C60-C66 = C60-C79 = C60-
# C77 = C65-C78 = C66-C81 = C80-C82 = C70-C62 = C71-C63 = C71-C73 = C62-C74 =
# C63-C77 = C63-C73 = C63-C75 = C64-C78 = C64-C76 = C77-C79 = C77-C75 = C78-C89 =
#  C86-C73 = C72-C74 = C74-C76 = C75-C87
# 2.47 with sigma of 0.04
# C38-C35 \\sim C5-C4 \\sim C37-C35 \\sim C36-C35 \\sim C42-C39 \\sim C41-C39
#\\sim C40-C39 \\sim C7-C10 ~
# C9-C7 \\sim C8-C7 \\sim C12-C11 \\sim C13-C11 \\sim C14-C11 \\sim C23-C21
#\\sim C24-C21 \\sim C22-C21 ~
# C26-C25 \\sim C27-C25 \\sim C28-C25
# with sigma of 0.02
# C40-C41 \\sim C41-C42 \\sim C42-C40 \\sim C36-C37 \\sim C37-C38 \\sim C38-C36
#\\sim C12-C13 \\sim C13-C14
# \\sim C14-C12 \\sim C8-C9 \\sim C9-C10 \\sim C10-C8 \\sim C22-C23 \\sim
#C23-C24 \\sim C24-C22 \\sim C26-C27 ~
# C27-C28 \\sim C28-C26
# with sigma of 0.04
# C20-C19 \\sim C20-C15 \\sim C17-C16 \\sim C16-C15 \\sim C18-C17 \\sim C19-C18
# with sigma of 0.02
# C15-C17 \\sim C16-C18 \\sim C17-C19 \\sim C18-C20 \\sim C19-C15
# with sigma of 0.04
# C34-C29 \\sim C30-C29 \\sim C31-C30 \\sim C32-C31 \\sim C33-C32 \\sim C34-C33
# with sigma of 0.02
# C29-C31 \\sim C30-C32 \\sim C31-C33 \\sim C32-C34 \\sim C33-C29
# with sigma of 0.04
# C61-C68 \\sim C65-C60 \\sim C66-C67 \\sim C81-C80 \\sim C82-C83 \\sim C70-C69
#\\sim C71-C62 \\sim C64-C77
# \\sim C78-C79 \\sim C73-C72 \\sim C74-C63 \\sim C76-C75
# with sigma of 0.02
# C67-C68 \\sim C83-C67 \\sim C84-C69 \\sim C84-C83 \\sim C68-C69 \\sim C61-C62
#\\sim C60-C61 \\sim C60-C64
# \\sim C65-C79 \\sim C66-C65 \\sim C80-C66 \\sim C80-C89 \\sim C82-C81 \\sim
#C85-C86 \\sim C70-C85 \\sim C71-
# C72 \\sim C71-C70 \\sim C62-C63 \\sim C64-C63 \\sim C77-C78 \\sim C89-C79
#\\sim C72-C86 \\sim C73-C74 ~
# C74-C75 \\sim C76-C77 \\sim C76-C87 \\sim C88-C78 \\sim C88-C87
# with sigma of 0.02
# C83-C68 \\sim C65-C80 \\sim C70-C86 \\sim C62-C64 \\sim C78-C87 \\sim C73-C75
#\\sim C83-C69 \\sim C84-C68
# \\sim C61-C64 \\sim C60-C62 \\sim C65-C89 \\sim C80-C79 \\sim C70-C72 \\sim
#C71-C86 \\sim C77-C87 \\sim C78-
# C76 \\sim C67-C84 \\sim C67-C69 \\sim C61-C63 \\sim C60-C63 \\sim C66-C79
#\\sim C66-C89 \\sim C85-C72 ~
# C85-C71 \\sim C77-C88 \\sim C76-C88
# with sigma of 0.04
# C67-C82 \\sim C67-C61 \\sim C69-C85 \\sim C68-C62 \\sim C68-C70 \\sim C60-C66
#\\sim C65-C64 \\sim C65-C78
# \\sim C66-C81 \\sim C70-C62 \\sim C71-C63 \\sim C63-C77 \\sim C64-C78 \\sim
#C79-C88 \\sim C86-C73 \\sim C72-
# C74 \\sim C74-C76 \\sim C75-C87 \\sim C67-C65 \\sim C67-C80 \\sim C83-C81
#\\sim C83-C66 \\sim C84-C70 ~
# C68-C66 \\sim C68-C60 \\sim C61-C65 \\sim C80-C82 \\sim C71-C73 \\sim C62-C72
#\\sim C62-C74 \\sim C63-C73
# \\sim C63-C75 \\sim C64-C76 \\sim C64-C74 \\sim C77-C75 \\sim C78-C89 \\sim
#C84-C82 \\sim C69-C71 \\sim C69-
# C61 \\sim C61-C71 \\sim C60-C77 \\sim C60-C79 \\sim C81-C89 \\sim C77-C79
# with sigma of 0.04
# C26-C27 \\sim C27-C28 \\sim C28-C26
# with sigma of 0.01
#2. Restrained planarity
# C15, C16, C17, C18, C19, C20, C25
# with sigma of 0.05
# C29, C30, C31, C32, C33, C34
# with sigma of 0.1
# C61, C66, C67, C68
# with sigma of 0.1
# C67, C68, C83, C84
# with sigma of 0.1
# C67, C81, C82, C83
# with sigma of 0.1
# C60, C61, C67, C68
# with sigma of 0.1
# C80, C81, C82, C83
# with sigma of 0.1
# C61, C68, C69, C70
# with sigma of 0.1
# C60, C61, C65, C68
# with sigma of 0.1
# C60, C61, C62, C63
# with sigma of 0.1
# C60, C64, C65, C77
# with sigma of 0.1
# C65, C66, C79, C80
# with sigma of 0.1
# C65, C66, C79, C89
# with sigma of 0.1
# C70, C71, C85, C86
# with sigma of 0.1
# C70, C72, C85, C86
# with sigma of 0.1
# C78, C79, C88, C89
# with sigma of 0.1
#3. Uiso/Uaniso restraints and constraints
#All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
#for terminal atoms of 0.08 within 2A
#4. Rigid body (RIGU) restrains
# All non-hydrogen atoms
# with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
#5. Same fragment restrains
#{C43, C44, C45, C46, C47, C48, Cl1, Cl2} sigma for 1-2: 0.02, 1-3: 0.02
#{C48, C47, C46, C45, C44, C43, Cl2, Cl1} sigma for 1-2: 0.02, 1-3: 0.02
#as in
#{C54, C53, C52, C51, C50, C49, Cl4, Cl3}
#6. Others
# Fixed Sof: H1A(0.5) H2(0.5) H3A(0.5) H4(0.5) H5A(0.5) H6(0.5)
#7.a Me refined with riding coordinates:
# C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
# C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
# H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
# H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
# C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
#7.b Aromatic/amide H refined with riding coordinates:
# C1(H1), C3(H3), C5(H5), C16(H16), C18(H18), C20(H20), C30(H30), C32(H32),
# C34(H34), C104(H104), C105(H105), C109(H109), C110(H110), C114(H114),
# C115(H115), C119(H119), C120(H120), C128(H128), C129(H129), C133(H133),
# C134(H134), N1(H1A), N2(H2), N3(H3A), N4(H4), N5(H5A), N6(H6), C47(H47),
# C46(H46), C45(H45), C44(H44), C53(H53), C52(H52), C51(H51), C50(H50)
#;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7512(5) 0.6336(2) 0.8039(3) 0.107(3) Uani 1 1 d . U . . .
H1 H 0.792920 0.637122 0.796817 0.128 Uiso 1 1 calc R U . . .
C2 C 0.7219(5) 0.6099(2) 0.7948(3) 0.106(2) Uani 1 1 d . U . . .
C3 C 0.6591(4) 0.60532(16) 0.8046(2) 0.088(2) Uani 1 1 d . U . . .
H3 H 0.637163 0.589505 0.797868 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6292(4) 0.62339(15) 0.8239(2) 0.0783(19) Uani 1 1 d D U . . .
C5 C 0.6623(4) 0.64723(15) 0.8332(2) 0.086(2) Uani 1 1 d D U . . .
H5 H 0.642247 0.659768 0.846819 0.104 Uiso 1 1 calc R U . . .
C6 C 0.7220(5) 0.65230(19) 0.8229(3) 0.104(2) Uani 1 1 d . U . . .
C7 C 0.7546(5) 0.5890(2) 0.7743(3) 0.130(3) Uani 1 1 d D U . . .
C8 C 0.8220(5) 0.5976(3) 0.7641(5) 0.188(5) Uani 1 1 d D U . . .
H8A H 0.811595 0.611913 0.743989 0.282 Uiso 1 1 calc R U . . .
H8B H 0.856601 0.602478 0.791371 0.282 Uiso 1 1 calc R U . . .
H8C H 0.840158 0.583833 0.750331 0.282 Uiso 1 1 calc R U . . .
C9 C 0.7744(7) 0.5671(2) 0.8052(4) 0.185(5) Uani 1 1 d D U . . .
H9A H 0.806792 0.572622 0.832919 0.277 Uiso 1 1 calc R U . . .
H9B H 0.732712 0.560145 0.810739 0.277 Uiso 1 1 calc R U . . .
H9C H 0.796600 0.554217 0.791904 0.277 Uiso 1 1 calc R U . . .
C10 C 0.7047(6) 0.5812(3) 0.7311(4) 0.174(5) Uani 1 1 d D U . . .
H10A H 0.692606 0.595743 0.711642 0.261 Uiso 1 1 calc R U . . .
H10B H 0.726411 0.568423 0.717361 0.261 Uiso 1 1 calc R U . . .
H10C H 0.662524 0.574351 0.736195 0.261 Uiso 1 1 calc R U . . .
C11 C 0.7558(5) 0.6787(2) 0.8314(3) 0.140(3) Uani 1 1 d D U . . .
C12 C 0.8306(6) 0.6767(3) 0.8553(6) 0.233(7) Uani 1 1 d D U . . .
H12A H 0.836026 0.668508 0.883657 0.350 Uiso 1 1 calc R U . . .
H12B H 0.854126 0.666867 0.837976 0.350 Uiso 1 1 calc R U . . .
H12C H 0.850952 0.693490 0.860246 0.350 Uiso 1 1 calc R U . . .
C13 C 0.7207(8) 0.6951(2) 0.8572(5) 0.217(7) Uani 1 1 d D U . . .
H13A H 0.671236 0.696516 0.841522 0.325 Uiso 1 1 calc R U . . .
H13B H 0.726298 0.687730 0.886189 0.325 Uiso 1 1 calc R U . . .
H13C H 0.741873 0.711782 0.860668 0.325 Uiso 1 1 calc R U . . .
C14 C 0.7454(9) 0.6912(2) 0.7878(4) 0.218(6) Uani 1 1 d D U . . .
H14A H 0.695699 0.692281 0.772623 0.327 Uiso 1 1 calc R U . . .
H14B H 0.765297 0.708043 0.792331 0.327 Uiso 1 1 calc R U . . .
H14C H 0.768472 0.681421 0.770061 0.327 Uiso 1 1 calc R U . . .
C15 C 0.2088(4) 0.59986(17) 0.9219(3) 0.106(3) Uani 1 1 d D U . . .
C16 C 0.2147(4) 0.60739(16) 0.9633(3) 0.127(3) Uani 1 1 d D U . . .
H16 H 0.258170 0.613610 0.980674 0.152 Uiso 1 1 calc R U . . .
C17 C 0.1604(4) 0.6064(2) 0.9815(3) 0.149(4) Uani 1 1 d D U . . .
C18 C 0.1001(5) 0.5955(3) 0.9563(3) 0.176(5) Uani 1 1 d D U . . .
H18 H 0.063253 0.593097 0.968993 0.212 Uiso 1 1 calc R U . . .
C19 C 0.0907(6) 0.5879(3) 0.9146(4) 0.208(6) Uani 1 1 d D U . . .
C20 C 0.1472(5) 0.5890(2) 0.8977(3) 0.165(5) Uani 1 1 d D U . . .
H20 H 0.143467 0.582213 0.869547 0.198 Uiso 1 1 calc R U . . .
C21 C 0.1689(5) 0.6127(3) 1.0291(4) 0.188(5) Uani 1 1 d D U . . .
C22 C 0.1039(5) 0.6246(3) 1.0345(5) 0.247(8) Uani 1 1 d D U . . .
H22A H 0.063743 0.614207 1.020216 0.370 Uiso 1 1 calc R U . . .
H22B H 0.107863 0.626125 1.065862 0.370 Uiso 1 1 calc R U . . .
H22C H 0.097975 0.641273 1.021116 0.370 Uiso 1 1 calc R U . . .
C23 C 0.1774(7) 0.5894(3) 1.0586(5) 0.257(8) Uani 1 1 d D U . . .
H23A H 0.137278 0.578411 1.047498 0.385 Uiso 1 1 calc R U . . .
H23B H 0.219791 0.580523 1.058426 0.385 Uiso 1 1 calc R U . . .
H23C H 0.180404 0.594585 1.088645 0.385 Uiso 1 1 calc R U . . .
C24 C 0.2333(5) 0.6275(3) 1.0501(3) 0.181(5) Uani 1 1 d D U . . .
H24A H 0.273631 0.618858 1.045482 0.272 Uiso 1 1 calc R U . . .
H24B H 0.229295 0.644146 1.036888 0.272 Uiso 1 1 calc R U . . .
H24C H 0.239182 0.628998 1.081634 0.272 Uiso 1 1 calc R U . . .
C25 C 0.0155(8) 0.5833(3) 0.8857(5) 0.277(8) Uani 1 1 d D U . . .
C26 C 0.0153(7) 0.5743(4) 0.8415(5) 0.287(10) Uani 1 1 d D U . . .
H26A H 0.039895 0.586317 0.828181 0.430 Uiso 1 1 calc R U . . .
H26B H 0.038420 0.558010 0.844150 0.430 Uiso 1 1 calc R U . . .
H26C H -0.032715 0.572627 0.822919 0.430 Uiso 1 1 calc R U . . .
C27 C -0.0215(7) 0.5655(3) 0.9071(5) 0.272(8) Uani 1 1 d D U . . .
H27A H -0.020536 0.571839 0.936153 0.408 Uiso 1 1 calc R U . . .
H27B H -0.069724 0.563754 0.889012 0.408 Uiso 1 1 calc R U . . .
H27C H 0.001411 0.549137 0.910243 0.408 Uiso 1 1 calc R U . . .
C28 C -0.0301(10) 0.6076(3) 0.8774(7) 0.342(10) Uani 1 1 d D U . . .
H28A H -0.032045 0.614482 0.905515 0.513 Uiso 1 1 calc R U . . .
H28B H -0.009644 0.619940 0.862076 0.513 Uiso 1 1 calc R U . . .
H28C H -0.077136 0.603486 0.859323 0.513 Uiso 1 1 calc R U . . .
C29 C 0.1966(5) 0.6927(2) 0.4339(3) 0.120(3) Uani 1 1 d D U . . .
C30 C 0.2390(5) 0.7135(2) 0.4433(3) 0.124(3) Uani 1 1 d D U . . .
H30 H 0.228864 0.726277 0.461262 0.149 Uiso 1 1 calc R U . . .
C31 C 0.2959(6) 0.7164(2) 0.4274(3) 0.148(3) Uani 1 1 d D U . . .
C32 C 0.3090(6) 0.6970(3) 0.4021(4) 0.171(4) Uani 1 1 d D U . . .
H32 H 0.347979 0.698231 0.391105 0.205 Uiso 1 1 calc R U . . .
C33 C 0.2669(7) 0.6757(3) 0.3920(4) 0.171(4) Uani 1 1 d D U . . .
C34 C 0.2102(5) 0.6737(2) 0.4084(3) 0.139(3) Uani 1 1 d D U . . .
H34 H 0.181070 0.659426 0.402063 0.167 Uiso 1 1 calc R U . . .
C35 C 0.3437(6) 0.7396(3) 0.4379(4) 0.173(4) Uani 1 1 d D U . . .
C36 C 0.3136(6) 0.7610(2) 0.4581(4) 0.185(5) Uani 1 1 d D U . . .
H36A H 0.269167 0.766166 0.437841 0.278 Uiso 1 1 calc R U . . .
H36B H 0.306279 0.755382 0.485782 0.278 Uiso 1 1 calc R U . . .
H36C H 0.345863 0.775121 0.463822 0.278 Uiso 1 1 calc R U . . .
C37 C 0.3571(8) 0.7498(3) 0.3966(5) 0.222(6) Uani 1 1 d D U . . .
H37A H 0.313092 0.754956 0.375797 0.332 Uiso 1 1 calc R U . . .
H37B H 0.388310 0.764204 0.404052 0.332 Uiso 1 1 calc R U . . .
H37C H 0.378541 0.736764 0.383136 0.332 Uiso 1 1 calc R U . . .
C38 C 0.4120(7) 0.7318(3) 0.4693(6) 0.263(9) Uani 1 1 d D U . . .
H38A H 0.404061 0.725149 0.496148 0.395 Uiso 1 1 calc R U . . .
H38B H 0.433209 0.718812 0.455621 0.395 Uiso 1 1 calc R U . . .
H38C H 0.442979 0.746252 0.476537 0.395 Uiso 1 1 calc R U . . .
C39 C 0.2783(9) 0.6513(4) 0.3665(5) 0.243(7) Uani 1 1 d D U . . .
C40 C 0.2774(15) 0.6625(3) 0.3238(6) 0.365(13) Uani 1 1 d D U . . .
H40A H 0.306835 0.677392 0.328764 0.548 Uiso 1 1 calc R U . . .
H40B H 0.294939 0.650266 0.306652 0.548 Uiso 1 1 calc R U . . .
H40C H 0.229750 0.667107 0.307682 0.548 Uiso 1 1 calc R U . . .
C41 C 0.2332(12) 0.6284(4) 0.3594(7) 0.320(10) Uani 1 1 d D U . . .
H41A H 0.234133 0.621150 0.387812 0.481 Uiso 1 1 calc R U . . .
H41B H 0.185485 0.632946 0.343332 0.481 Uiso 1 1 calc R U . . .
H41C H 0.250674 0.616105 0.342302 0.481 Uiso 1 1 calc R U . . .
C42 C 0.3497(11) 0.6417(4) 0.3907(7) 0.386(15) Uani 1 1 d D U . . .
H42A H 0.348820 0.634458 0.418757 0.579 Uiso 1 1 calc R U . . .
H42B H 0.363596 0.628878 0.372882 0.579 Uiso 1 1 calc R U . . .
H42C H 0.383020 0.655539 0.395967 0.579 Uiso 1 1 calc R U . . .
C100 C 0.5224(4) 0.51269(16) 0.9489(2) 0.087(2) Uani 1 1 d . U . . .
C101 C 0.5128(4) 0.53443(18) 0.9427(2) 0.083(2) Uani 1 1 d . U . . .
C102 C 0.4888(4) 0.55894(14) 0.9269(2) 0.0752(18) Uani 1 1 d . U . . .
C103 C 0.5302(4) 0.57232(14) 0.9061(2) 0.0709(18) Uani 1 1 d . U . . .
C104 C 0.6023(4) 0.56722(15) 0.9105(2) 0.082(2) Uani 1 1 d . U . . .
H104 H 0.629430 0.554217 0.927387 0.098 Uiso 1 1 calc R U . . .
C105 C 0.6236(4) 0.58383(15) 0.8867(2) 0.085(2) Uani 1 1 d . U . . .
H105 H 0.668970 0.585214 0.883587 0.102 Uiso 1 1 calc R U . . .
C106 C 0.5652(4) 0.59945(13) 0.8665(2) 0.0720(18) Uani 1 1 d . U . . .
C107 C 0.5642(4) 0.61862(13) 0.8354(2) 0.0712(18) Uani 1 1 d . U . . .
C108 C 0.5064(4) 0.63205(14) 0.8142(2) 0.0742(19) Uani 1 1 d . U . . .
C109 C 0.5004(4) 0.64985(15) 0.7793(2) 0.089(2) Uani 1 1 d . U . . .
H109 H 0.536717 0.655371 0.768077 0.107 Uiso 1 1 calc R U . . .
C110 C 0.4338(4) 0.65720(16) 0.7657(2) 0.093(2) Uani 1 1 d . U . . .
H110 H 0.415082 0.669015 0.743089 0.111 Uiso 1 1 calc R U . . .
C111 C 0.3957(4) 0.64447(14) 0.7904(2) 0.0788(19) Uani 1 1 d . U . . .
C112 C 0.3253(4) 0.64700(15) 0.7863(2) 0.084(2) Uani 1 1 d . U . . .
C113 C 0.2897(4) 0.63747(16) 0.8145(2) 0.086(2) Uani 1 1 d . U . . .
C114 C 0.2197(4) 0.64384(19) 0.8133(3) 0.109(3) Uani 1 1 d . U . . .
H114 H 0.189332 0.654442 0.792442 0.131 Uiso 1 1 calc R U . . .
C115 C 0.2046(4) 0.63218(18) 0.8470(3) 0.102(3) Uani 1 1 d . U . . .
H115 H 0.162403 0.633349 0.854578 0.123 Uiso 1 1 calc R U . . .
C116 C 0.2636(4) 0.61783(16) 0.8690(3) 0.087(2) Uani 1 1 d . U . . .
C117 C 0.2686(4) 0.60155(16) 0.9029(3) 0.087(2) Uani 1 1 d . U . . .
C118 C 0.3247(4) 0.58574(15) 0.9213(2) 0.081(2) Uani 1 1 d . U . . .
C119 C 0.3287(4) 0.56575(16) 0.9511(3) 0.094(2) Uani 1 1 d . U . . .
H119 H 0.294220 0.561669 0.964994 0.113 Uiso 1 1 calc R U . . .
C120 C 0.3874(4) 0.55377(16) 0.9564(3) 0.093(2) Uani 1 1 d . U . . .
H120 H 0.402236 0.539577 0.974668 0.111 Uiso 1 1 calc R U . . .
C121 C 0.4247(4) 0.56545(14) 0.9307(2) 0.0751(19) Uani 1 1 d . U . . .
C122 C 0.2851(4) 0.66033(17) 0.7489(3) 0.097(2) Uani 1 1 d . U . . .
C123 C 0.2470(5) 0.66848(17) 0.7167(3) 0.105(3) Uani 1 1 d . U . . .
C124 C 0.2031(5) 0.67672(18) 0.6777(3) 0.109(3) Uani 1 1 d . U . . .
C125 C 0.1636(5) 0.68177(16) 0.6438(3) 0.103(3) Uani 1 1 d . U . . .
C126 C 0.1139(5) 0.68625(15) 0.6006(3) 0.096(2) Uani 1 1 d . U . . .
C127 C 0.1422(5) 0.68689(15) 0.5667(3) 0.093(2) Uani 1 1 d . U . . .
C128 C 0.2149(5) 0.68750(17) 0.5692(3) 0.107(3) Uani 1 1 d . U . . .
H128 H 0.251777 0.686916 0.595700 0.129 Uiso 1 1 calc R U . . .
C129 C 0.2233(4) 0.68901(16) 0.5292(3) 0.102(2) Uani 1 1 d . U . . .
H129 H 0.265887 0.689435 0.522004 0.123 Uiso 1 1 calc R U . . .
C130 C 0.1532(5) 0.68987(15) 0.4988(3) 0.094(2) Uani 1 1 d . U . . .
C131 C 0.1377(5) 0.69056(15) 0.4536(3) 0.098(2) Uani 1 1 d . U . . .
C132 C 0.0692(5) 0.68949(15) 0.4252(3) 0.095(2) Uani 1 1 d . U . . .
C133 C -0.0508(5) 0.69080(16) 0.6221(3) 0.107(3) Uani 1 1 d . U . . .
H133 H -0.081791 0.692486 0.639475 0.128 Uiso 1 1 calc R U . . .
C134 C 0.0176(5) 0.68920(16) 0.6364(3) 0.105(3) Uani 1 1 d . U . . .
H134 H 0.044523 0.689054 0.666271 0.125 Uiso 1 1 calc R U . . .
C135 C 0.0439(5) 0.68776(15) 0.6000(3) 0.095(2) Uani 1 1 d . U . . .
N1 N 0.5095(3) 0.59231(10) 0.87977(17) 0.0654(14) Uani 1 1 d . U . . .
H1A H 0.468223 0.599337 0.872585 0.078 Uiso 0.5 1 calc R U P A 1
N2 N 0.4419(3) 0.62977(10) 0.81990(16) 0.0698(15) Uani 1 1 d . U . . .
H2 H 0.431670 0.620210 0.839674 0.084 Uiso 0.5 1 calc R U P B 2
N3 N 0.3144(3) 0.62126(11) 0.84806(18) 0.0763(16) Uani 1 1 d . U . . .
H3A H 0.355532 0.614143 0.855297 0.092 Uiso 0.5 1 calc R U P C 1
N4 N 0.3855(3) 0.58518(11) 0.91003(17) 0.0733(16) Uani 1 1 d . U . . .
H4 H 0.397342 0.595823 0.892371 0.088 Uiso 0.5 1 calc R U P D 2
N5 N 0.1069(3) 0.68873(11) 0.5227(2) 0.0909(18) Uani 1 1 d . U . . .
H5A H 0.061445 0.689104 0.511785 0.109 Uiso 0.5 1 calc R U P E 2
N6 N 0.0119(4) 0.68799(12) 0.4377(2) 0.0914(19) Uani 1 1 d . U . . .
H6 H 0.009719 0.687282 0.464871 0.110 Uiso 0.5 1 calc R U P F 1
C48 C 0.3714(5) 0.7483(2) 0.2446(3) 0.133(3) Uani 1 1 d D U . . .
C47 C 0.3322(5) 0.7654(2) 0.2147(3) 0.146(4) Uani 1 1 d D U . . .
H47 H 0.297455 0.775038 0.222065 0.175 Uiso 1 1 calc R U . . .
C46 C 0.3436(5) 0.7684(2) 0.1751(3) 0.143(4) Uani 1 1 d D U . . .
H46 H 0.316885 0.780107 0.154710 0.171 Uiso 1 1 calc R U . . .
C45 C 0.3943(6) 0.7543(2) 0.1642(3) 0.152(4) Uani 1 1 d D U . . .
H45 H 0.399390 0.755453 0.135488 0.182 Uiso 1 1 calc R U . . .
C44 C 0.4369(6) 0.7389(2) 0.1947(3) 0.164(4) Uani 1 1 d D U . . .
H44 H 0.475501 0.730975 0.188780 0.197 Uiso 1 1 calc R U . . .
C43 C 0.4226(5) 0.7350(2) 0.2341(3) 0.146(4) Uani 1 1 d D U . . .
Cl2 Cl 0.3569(2) 0.74484(8) 0.29487(11) 0.1963(16) Uani 1 1 d D U . . .
Cl1 Cl 0.4710(2) 0.71344(8) 0.27111(12) 0.2058(17) Uani 1 1 d D U . . .
C54 C 0.1924(5) 0.75632(17) 0.8004(3) 0.135(3) Uani 1 1 d D U . . .
C53 C 0.1633(5) 0.77587(18) 0.7736(3) 0.140(3) Uani 1 1 d D U . . .
H53 H 0.164217 0.792091 0.785876 0.168 Uiso 1 1 calc R U . . .
C52 C 0.1329(6) 0.7726(2) 0.7298(3) 0.150(4) Uani 1 1 d D U . . .
H52 H 0.112209 0.786351 0.711754 0.180 Uiso 1 1 calc R U . . .
C51 C 0.1329(6) 0.7490(2) 0.7119(3) 0.159(4) Uani 1 1 d D U . . .
H51 H 0.114041 0.746487 0.681144 0.191 Uiso 1 1 calc R U . . .
C50 C 0.1600(6) 0.72918(19) 0.7386(3) 0.145(4) Uani 1 1 d D U . . .
H50 H 0.157451 0.712901 0.726311 0.174 Uiso 1 1 calc R U . . .
C49 C 0.1904(5) 0.73229(16) 0.7822(3) 0.134(3) Uani 1 1 d D U . . .
Cl4 Cl 0.2325(2) 0.76121(6) 0.85536(9) 0.1838(15) Uani 1 1 d D U . . .
Cl3 Cl 0.22751(17) 0.70747(5) 0.81487(9) 0.1580(12) Uani 1 1 d D U . . .
C60 C -0.0795(5) 0.81775(16) 0.3887(2) 0.137(3) Uani 1 1 d D U . . .
C61 C -0.0801(5) 0.79077(16) 0.3885(2) 0.129(3) Uani 1 1 d D U . . .
C62 C -0.0101(5) 0.78234(19) 0.3947(3) 0.160(4) Uani 1 1 d D U . . .
C63 C 0.0329(6) 0.8041(2) 0.3985(3) 0.176(4) Uani 1 1 d D U . . .
C64 C -0.0096(6) 0.82598(19) 0.3949(3) 0.165(4) Uani 1 1 d D U . . .
C65 C -0.1218(5) 0.83043(16) 0.4080(3) 0.137(3) Uani 1 1 d D U . . .
C66 C -0.1659(5) 0.81717(17) 0.4287(3) 0.139(3) Uani 1 1 d D U . . .
C67 C -0.1661(4) 0.79172(16) 0.4290(3) 0.131(3) Uani 1 1 d D U . . .
C68 C -0.1229(4) 0.77822(16) 0.4081(3) 0.129(3) Uani 1 1 d D U . . .
C69 C -0.0974(5) 0.75631(15) 0.4349(3) 0.148(3) Uani 1 1 d D U . . .
C70 C -0.0314(5) 0.74872(17) 0.4399(3) 0.159(4) Uani 1 1 d D U . . .
C71 C 0.0127(6) 0.76155(19) 0.4195(3) 0.171(4) Uani 1 1 d D U . . .
C72 C 0.0819(6) 0.7617(2) 0.4494(4) 0.189(4) Uani 1 1 d D U . . .
C73 C 0.1245(6) 0.7823(2) 0.4526(4) 0.186(5) Uani 1 1 d D U . . .
C74 C 0.0985(6) 0.8040(2) 0.4264(4) 0.209(5) Uani 1 1 d D U . . .
C75 C 0.1248(6) 0.8261(2) 0.4517(4) 0.197(5) Uani 1 1 d D U . . .
C76 C 0.0834(6) 0.8471(2) 0.4492(4) 0.197(5) Uani 1 1 d D U . . .
C77 C 0.0146(6) 0.84713(19) 0.4192(3) 0.178(4) Uani 1 1 d D U . . .
C78 C -0.0291(5) 0.85997(18) 0.4401(3) 0.178(4) Uani 1 1 d D U . . .
C79 C -0.0954(5) 0.85212(16) 0.4352(3) 0.160(4) Uani 1 1 d D U . . .
C80 C -0.1663(5) 0.8307(2) 0.4685(3) 0.164(4) Uani 1 1 d D U . . .
C81 C -0.1672(6) 0.8181(3) 0.5054(4) 0.192(5) Uani 1 1 d D U . . .
C82 C -0.1668(6) 0.7911(3) 0.5059(4) 0.180(5) Uani 1 1 d D U . . .
C83 C -0.1672(5) 0.7786(2) 0.4684(4) 0.157(4) Uani 1 1 d D U . . .
C84 C -0.1242(5) 0.75657(18) 0.4727(4) 0.153(4) Uani 1 1 d D U . . .
C85 C 0.0113(7) 0.74048(16) 0.4830(3) 0.169(5) Uani 1 1 d D U . . .
C86 C 0.0819(6) 0.7485(2) 0.4884(4) 0.170(4) Uani 1 1 d D U . . .
C87 C 0.0838(7) 0.8604(2) 0.4887(4) 0.195(5) Uani 1 1 d D U . . .
C88 C 0.0130(7) 0.86842(18) 0.4834(3) 0.193(5) Uani 1 1 d D U . . .
C89 C -0.1232(5) 0.85255(19) 0.4724(4) 0.170(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.395(13) . ?
C1 C6 1.383(12) . ?
C2 C3 1.409(11) . ?
C2 C7 1.535(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(10) . ?
C4 C5 1.430(9) . ?
C4 C107 1.480(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(11) . ?
C6 C11 1.558(14) . ?
C7 C8 1.553(10) . ?
C7 C9 1.509(11) . ?
C7 C10 1.510(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.482(11) . ?
C11 C13 1.511(11) . ?
C11 C14 1.497(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.352(9) . ?
C15 C20 1.385(10) . ?
C15 C117 1.497(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(9) . ?
C17 C18 1.378(10) . ?
C17 C21 1.513(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.348(10) . ?
C19 C20 1.392(10) . ?
C19 C25 1.548(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.511(11) . ?
C21 C23 1.540(12) . ?
C21 C24 1.500(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.487(12) . ?
C25 C27 1.489(13) . ?
C25 C28 1.570(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.383(10) . ?
C29 C34 1.373(10) . ?
C29 C131 1.500(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(11) . ?
C31 C32 1.384(11) . ?
C31 C35 1.547(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(12) . ?
C33 C34 1.390(11) . ?
C33 C39 1.59(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.523(12) . ?
C35 C37 1.517(12) . ?
C35 C38 1.507(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.479(13) . ?
C39 C41 1.505(13) . ?
C39 C42 1.513(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C100 C100 1.358(17) 6_565 ?
C100 C101 1.186(9) . ?
C101 C102 1.437(11) . ?
C102 C103 1.401(10) . ?
C102 C121 1.374(10) . ?
C103 C104 1.444(10) . ?
C103 N1 1.349(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.316(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.435(10) . ?
C106 C107 1.421(10) . ?
C106 N1 1.362(8) . ?
C107 C108 1.370(10) . ?
C108 C109 1.441(10) . ?
C108 N2 1.368(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.343(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.422(10) . ?
C111 C112 1.392(10) . ?
C111 N2 1.363(8) . ?
C112 C113 1.398(11) . ?
C112 C122 1.422(11) . ?
C113 C114 1.442(11) . ?
C113 N3 1.354(9) . ?
C114 H114 0.9500 . ?
C114 C115 1.349(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.419(11) . ?
C116 C117 1.367(11) . ?
C116 N3 1.385(9) . ?
C117 C118 1.397(11) . ?
C118 C119 1.417(11) . ?
C118 N4 1.371(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.312(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.409(10) . ?
C121 N4 1.368(9) . ?
C122 C123 1.172(10) . ?
C123 C124 1.372(12) . ?
C124 C125 1.172(10) . ?
C125 C126 1.470(12) . ?
C126 C127 1.359(12) . ?
C126 C135 1.405(12) . ?
C127 C128 1.444(12) . ?
C127 N5 1.377(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.333(11) . ?
C129 H129 0.9500 . ?
C129 C130 1.464(11) . ?
C130 C131 1.380(12) . ?
C130 N5 1.367(10) . ?
C131 C132 1.416(12) . ?
C132 C133 1.444(11) 2_556 ?
C132 N6 1.326(10) . ?
C133 H133 0.9500 . ?
C133 C134 1.323(11) . ?
C134 H134 0.9500 . ?
C134 C135 1.409(12) . ?
C135 N6 1.386(10) 2_556 ?
N1 H1A 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
C48 C47 1.390(10) . ?
C48 C43 1.372(12) . ?
C48 Cl2 1.717(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.355(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(13) . ?
C45 H45 0.9500 . ?
C45 C44 1.372(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(11) . ?
C43 Cl1 1.733(9) . ?
C54 C53 1.370(10) . ?
C54 C49 1.405(11) . ?
C54 Cl4 1.722(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.363(10) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.369(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.357(10) . ?
C49 Cl3 1.718(8) . ?
C60 C61 1.444(9) . ?
C60 C64 1.434(9) . ?
C60 C65 1.366(9) . ?
C61 C62 1.438(9) . ?
C61 C68 1.374(8) . ?
C62 C63 1.435(9) . ?
C62 C71 1.364(9) . ?
C63 C64 1.436(9) . ?
C63 C74 1.363(10) . ?
C64 C77 1.378(9) . ?
C65 C66 1.436(9) . ?
C65 C79 1.453(9) . ?
C66 C67 1.362(8) . ?
C66 C80 1.461(9) . ?
C67 C68 1.436(9) . ?
C67 C83 1.443(9) . ?
C68 C69 1.454(9) . ?
C69 C70 1.353(9) . ?
C69 C84 1.456(9) . ?
C70 C71 1.421(9) . ?
C70 C85 1.461(9) . ?
C71 C72 1.443(9) . ?
C72 C73 1.383(10) . ?
C72 C86 1.428(10) . ?
C73 C74 1.435(10) . ?
C73 C82 1.427(16) 2_556 ?
C74 C75 1.446(10) . ?
C75 C76 1.385(10) . ?
C75 C81 1.449(17) 2_556 ?
C76 C77 1.436(9) . ?
C76 C87 1.444(10) . ?
C77 C78 1.424(9) . ?
C78 C79 1.366(9) . ?
C78 C88 1.464(10) . ?
C79 C89 1.449(9) . ?
C80 C81 1.362(10) . ?
C80 C89 1.439(9) . ?
C81 C82 1.445(10) . ?
C82 C83 1.367(10) . ?
C83 C84 1.445(9) . ?
C84 C86 1.355(14) 2_556 ?
C85 C85 1.29(2) 2_556 ?
C85 C86 1.447(10) . ?
C87 C88 1.451(10) . ?
C87 C89 1.332(15) 2_556 ?
C88 C88 1.31(2) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C6 C1 C2 122.7(9) . . ?
C1 C2 C3 117.7(9) . . ?
C1 C2 C7 122.9(9) . . ?
C3 C2 C7 119.4(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 C107 121.6(7) . . ?
C5 C4 C107 119.7(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C11 120.7(9) . . ?
C5 C6 C1 118.5(9) . . ?
C5 C6 C11 120.8(9) . . ?
C2 C7 C8 112.5(9) . . ?
C9 C7 C2 110.8(8) . . ?
C9 C7 C8 106.5(9) . . ?
C9 C7 C10 111.0(10) . . ?
C10 C7 C2 109.5(8) . . ?
C10 C7 C8 106.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 110.7(10) . . ?
C12 C11 C13 109.0(11) . . ?
C12 C11 C14 111.0(10) . . ?
C13 C11 C6 111.8(8) . . ?
C14 C11 C6 107.9(9) . . ?
C14 C11 C13 106.4(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.6(8) . . ?
C16 C15 C117 121.4(7) . . ?
C20 C15 C117 119.9(7) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(8) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C21 122.5(8) . . ?
C18 C17 C16 116.4(8) . . ?
C18 C17 C21 120.2(8) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.3(9) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 C25 117.9(10) . . ?
C20 C19 C25 123.1(10) . . ?
C15 C20 C19 120.3(9) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C21 C23 113.0(12) . . ?
C22 C21 C17 111.0(9) . . ?
C22 C21 C23 102.5(10) . . ?
C24 C21 C17 113.4(9) . . ?
C24 C21 C22 113.2(11) . . ?
C24 C21 C23 103.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C28 113.0(15) . . ?
C26 C25 C19 110.5(11) . . ?
C26 C25 C27 111.2(10) . . ?
C26 C25 C28 105.4(10) . . ?
C27 C25 C19 111.4(12) . . ?
C27 C25 C28 105.1(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C131 118.9(9) . . ?
C34 C29 C30 120.5(10) . . ?
C34 C29 C131 120.5(10) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(10) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C35 122.7(11) . . ?
C32 C31 C30 116.3(11) . . ?
C32 C31 C35 121.0(11) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.6(11) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C39 128.2(13) . . ?
C34 C33 C32 119.0(11) . . ?
C34 C33 C39 112.7(12) . . ?
C29 C34 C33 119.4(11) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C31 113.1(10) . . ?
C37 C35 C31 110.9(12) . . ?
C37 C35 C36 106.9(11) . . ?
C38 C35 C31 108.1(12) . . ?
C38 C35 C36 109.0(11) . . ?
C38 C35 C37 108.6(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 100.1(13) . . ?
C40 C39 C41 110.1(14) . . ?
C40 C39 C42 111.2(15) . . ?
C41 C39 C33 125.3(14) . . ?
C41 C39 C42 104.0(14) . . ?
C42 C39 C33 106.1(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C101 C100 C100 168.7(6) . 6_565 ?
C100 C101 C102 167.1(8) . . ?
C103 C102 C101 116.4(7) . . ?
C121 C102 C101 115.5(7) . . ?
C121 C102 C103 127.9(7) . . ?
C102 C103 C104 125.3(7) . . ?
N1 C103 C102 125.4(7) . . ?
N1 C103 C104 109.3(6) . . ?
C103 C104 H104 126.2 . . ?
C105 C104 C103 107.7(7) . . ?
C105 C104 H104 126.2 . . ?
C104 C105 H105 126.6 . . ?
C104 C105 C106 106.8(7) . . ?
C106 C105 H105 126.6 . . ?
C107 C106 C105 125.2(7) . . ?
N1 C106 C105 109.8(6) . . ?
N1 C106 C107 124.9(6) . . ?
C106 C107 C4 117.5(6) . . ?
C108 C107 C4 118.3(6) . . ?
C108 C107 C106 124.1(7) . . ?
C107 C108 C109 126.7(7) . . ?
N2 C108 C107 126.3(7) . . ?
N2 C108 C109 106.9(6) . . ?
C108 C109 H109 126.4 . . ?
C110 C109 C108 107.2(7) . . ?
C110 C109 H109 126.4 . . ?
C109 C110 H110 125.4 . . ?
C109 C110 C111 109.2(7) . . ?
C111 C110 H110 125.4 . . ?
C112 C111 C110 126.7(7) . . ?
N2 C111 C110 106.8(7) . . ?
N2 C111 C112 126.5(7) . . ?
C111 C112 C113 126.9(7) . . ?
C111 C112 C122 116.6(7) . . ?
C113 C112 C122 116.5(7) . . ?
C112 C113 C114 125.3(8) . . ?
N3 C113 C112 127.0(7) . . ?
N3 C113 C114 107.7(7) . . ?
C113 C114 H114 125.9 . . ?
C115 C114 C113 108.3(8) . . ?
C115 C114 H114 125.9 . . ?
C114 C115 H115 126.4 . . ?
C114 C115 C116 107.1(7) . . ?
C116 C115 H115 126.4 . . ?
C117 C116 C115 126.5(8) . . ?
C117 C116 N3 124.7(7) . . ?
N3 C116 C115 108.6(7) . . ?
C116 C117 C15 118.2(7) . . ?
C116 C117 C118 125.5(8) . . ?
C118 C117 C15 116.3(7) . . ?
C117 C118 C119 128.2(8) . . ?
N4 C118 C117 125.4(7) . . ?
N4 C118 C119 106.1(7) . . ?
C118 C119 H119 125.4 . . ?
C120 C119 C118 109.3(8) . . ?
C120 C119 H119 125.4 . . ?
C119 C120 H120 125.7 . . ?
C119 C120 C121 108.7(8) . . ?
C121 C120 H120 125.7 . . ?
C102 C121 C120 127.7(8) . . ?
N4 C121 C102 125.5(7) . . ?
N4 C121 C120 106.8(7) . . ?
C123 C122 C112 171.2(10) . . ?
C122 C123 C124 176.5(10) . . ?
C125 C124 C123 174.5(10) . . ?
C124 C125 C126 176.0(9) . . ?
C127 C126 C125 114.8(8) . . ?
C127 C126 C135 129.6(8) . . ?
C135 C126 C125 115.6(8) . . ?
C126 C127 C128 127.5(8) . . ?
C126 C127 N5 126.6(8) . . ?
N5 C127 C128 105.8(8) . . ?
C127 C128 H128 124.6 . . ?
C129 C128 C127 110.8(8) . . ?
C129 C128 H128 124.6 . . ?
C128 C129 H129 127.2 . . ?
C128 C129 C130 105.6(8) . . ?
C130 C129 H129 127.2 . . ?
C131 C130 C129 125.1(9) . . ?
N5 C130 C129 108.2(7) . . ?
N5 C130 C131 126.6(8) . . ?
C130 C131 C29 118.0(8) . . ?
C130 C131 C132 123.4(9) . . ?
C132 C131 C29 118.6(7) . . ?
C131 C132 C133 124.9(9) . 2_556 ?
N6 C132 C131 125.6(8) . . ?
N6 C132 C133 109.4(8) . 2_556 ?
C132 C133 H133 126.8 2_556 . ?
C134 C133 C132 106.4(9) . 2_556 ?
C134 C133 H133 126.8 . . ?
C133 C134 H134 125.6 . . ?
C133 C134 C135 108.9(8) . . ?
C135 C134 H134 125.6 . . ?
C126 C135 C134 127.3(8) . . ?
N6 C135 C126 124.9(8) 2_556 . ?
N6 C135 C134 107.8(8) 2_556 . ?
C103 N1 C106 106.3(6) . . ?
C103 N1 H1A 126.8 . . ?
C106 N1 H1A 126.8 . . ?
C108 N2 H2 125.0 . . ?
C111 N2 C108 110.0(6) . . ?
C111 N2 H2 125.0 . . ?
C113 N3 C116 108.2(6) . . ?
C113 N3 H3A 125.9 . . ?
C116 N3 H3A 125.9 . . ?
C118 N4 H4 125.4 . . ?
C121 N4 C118 109.1(6) . . ?
C121 N4 H4 125.4 . . ?
C127 N5 H5A 125.2 . . ?
C130 N5 C127 109.5(7) . . ?
C130 N5 H5A 125.2 . . ?
C132 N6 C135 107.5(7) . 2_556 ?
C132 N6 H6 126.3 . . ?
C135 N6 H6 126.3 2_556 . ?
C47 C48 Cl2 119.6(7) . . ?
C43 C48 C47 119.5(7) . . ?
C43 C48 Cl2 120.9(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.7(9) . . ?
C43 C44 H44 120.6 . . ?
C48 C43 C44 120.8(8) . . ?
C48 C43 Cl1 119.6(6) . . ?
C44 C43 Cl1 119.6(7) . . ?
C53 C54 C49 119.1(7) . . ?
C53 C54 Cl4 120.5(7) . . ?
C49 C54 Cl4 120.4(6) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 C54 121.7(8) . . ?
C52 C53 H53 119.1 . . ?
C53 C52 H52 120.6 . . ?
C53 C52 C51 118.9(8) . . ?
C51 C52 H52 120.6 . . ?
C52 C51 H51 120.1 . . ?
C50 C51 C52 119.8(8) . . ?
C50 C51 H51 120.1 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.5(8) . . ?
C49 C50 H50 119.2 . . ?
C54 C49 Cl3 120.2(6) . . ?
C50 C49 C54 118.9(7) . . ?
C50 C49 Cl3 120.9(7) . . ?
C64 C60 C61 108.3(7) . . ?
C65 C60 C61 119.5(8) . . ?
C65 C60 C64 120.1(8) . . ?
C62 C61 C60 107.9(7) . . ?
C68 C61 C60 119.5(8) . . ?
C68 C61 C62 120.2(8) . . ?
C63 C62 C61 107.6(8) . . ?
C71 C62 C61 119.3(9) . . ?
C71 C62 C63 121.1(9) . . ?
C62 C63 C64 108.8(8) . . ?
C74 C63 C62 120.0(9) . . ?
C74 C63 C64 119.9(9) . . ?
C60 C64 C63 107.5(8) . . ?
C77 C64 C60 120.2(9) . . ?
C77 C64 C63 121.3(9) . . ?
C60 C65 C66 120.6(8) . . ?
C60 C65 C79 119.7(8) . . ?
C66 C65 C79 106.9(7) . . ?
C65 C66 C80 108.1(8) . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 C80 119.3(8) . . ?
C66 C67 C68 119.7(8) . . ?
C66 C67 C83 119.6(8) . . ?
C68 C67 C83 108.8(7) . . ?
C61 C68 C67 120.5(8) . . ?
C61 C68 C69 119.9(8) . . ?
C67 C68 C69 106.9(7) . . ?
C68 C69 C84 109.0(7) . . ?
C70 C69 C68 118.6(9) . . ?
C70 C69 C84 119.5(9) . . ?
C69 C70 C71 121.6(9) . . ?
C69 C70 C85 119.5(9) . . ?
C71 C70 C85 107.4(8) . . ?
C62 C71 C70 120.4(9) . . ?
C62 C71 C72 118.6(9) . . ?
C70 C71 C72 108.3(8) . . ?
C73 C72 C71 120.8(10) . . ?
C73 C72 C86 119.1(11) . . ?
C86 C72 C71 109.2(9) . . ?
C72 C73 C74 119.2(11) . . ?
C72 C73 C82 121.5(11) . 2_556 ?
C82 C73 C74 107.0(11) 2_556 . ?
C63 C74 C73 120.3(10) . . ?
C63 C74 C75 119.4(10) . . ?
C73 C74 C75 108.9(10) . . ?
C74 C75 C81 107.6(11) . 2_556 ?
C76 C75 C74 120.9(11) . . ?
C76 C75 C81 118.5(11) . 2_556 ?
C75 C76 C77 119.3(10) . . ?
C75 C76 C87 119.7(11) . . ?
C77 C76 C87 109.8(9) . . ?
C64 C77 C76 119.2(9) . . ?
C64 C77 C78 119.5(9) . . ?
C78 C77 C76 107.4(8) . . ?
C77 C78 C88 108.7(8) . . ?
C79 C78 C77 120.9(9) . . ?
C79 C78 C88 119.0(10) . . ?
C78 C79 C65 119.4(8) . . ?
C78 C79 C89 119.8(9) . . ?
C89 C79 C65 109.8(8) . . ?
C81 C80 C66 120.5(9) . . ?
C81 C80 C89 119.0(10) . . ?
C89 C80 C66 108.9(8) . . ?
C80 C81 C75 121.0(11) . 2_556 ?
C80 C81 C82 120.3(11) . . ?
C82 C81 C75 106.7(11) . 2_556 ?
C73 C82 C81 109.8(11) 2_556 . ?
C83 C82 C73 119.9(11) . 2_556 ?
C83 C82 C81 118.7(11) . . ?
C67 C83 C84 108.7(8) . . ?
C82 C83 C67 121.6(9) . . ?
C82 C83 C84 117.6(10) . . ?
C83 C84 C69 106.5(8) . . ?
C86 C84 C69 117.8(10) 2_556 . ?
C86 C84 C83 123.3(10) 2_556 . ?
C85 C85 C70 122.2(14) 2_556 . ?
C85 C85 C86 118.3(13) 2_556 . ?
C86 C85 C70 108.3(8) . . ?
C72 C86 C85 106.9(9) . . ?
C84 C86 C72 118.5(11) 2_556 . ?
C84 C86 C85 122.7(11) 2_556 . ?
C76 C87 C88 106.7(8) . . ?
C89 C87 C76 120.4(12) 2_556 . ?
C89 C87 C88 120.2(12) 2_556 . ?
C87 C88 C78 107.5(9) . . ?
C88 C88 C78 120.0(15) 2_556 . ?
C88 C88 C87 121.1(14) 2_556 . ?
C80 C89 C79 106.4(8) . . ?
C87 C89 C79 119.9(10) 2_556 . ?
C87 C89 C80 121.4(11) 2_556 . ?

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
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C7 C8 -1.5(12) . . . . ?
C1 C2 C7 C9 117.6(10) . . . . ?
C1 C2 C7 C10 -119.7(10) . . . . ?
C1 C6 C11 C12 -51.3(12) . . . . ?
C1 C6 C11 C13 -173.0(10) . . . . ?
C1 C6 C11 C14 70.3(12) . . . . ?
C2 C1 C6 C5 0.2(13) . . . . ?
C2 C1 C6 C11 -178.4(8) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C2 C3 C4 C107 -178.4(6) . . . . ?
C3 C2 C7 C8 177.9(8) . . . . ?
C3 C2 C7 C9 -63.0(11) . . . . ?
C3 C2 C7 C10 59.7(11) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C3 C4 C107 C106 61.6(9) . . . . ?
C3 C4 C107 C108 -115.4(8) . . . . ?
C4 C5 C6 C1 -1.4(11) . . . . ?
C4 C5 C6 C11 177.3(7) . . . . ?
C4 C107 C108 C109 3.5(11) . . . . ?
C4 C107 C108 N2 178.4(6) . . . . ?
C5 C4 C107 C106 -117.8(7) . . . . ?
C5 C4 C107 C108 65.3(9) . . . . ?
C5 C6 C11 C12 130.1(10) . . . . ?
C5 C6 C11 C13 8.3(13) . . . . ?
C5 C6 C11 C14 -108.3(10) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C6 C1 C2 C7 -179.1(8) . . . . ?
C7 C2 C3 C4 178.5(7) . . . . ?
C15 C16 C17 C18 4.9(9) . . . . ?
C15 C16 C17 C21 174.5(12) . . . . ?
C15 C117 C118 C119 10.1(11) . . . . ?
C15 C117 C118 N4 -176.9(6) . . . . ?
C16 C15 C20 C19 5.7(16) . . . . ?
C16 C15 C117 C116 -113.5(8) . . . . ?
C16 C15 C117 C118 67.7(10) . . . . ?
C16 C17 C18 C19 -5.9(18) . . . . ?
C16 C17 C21 C22 146.9(10) . . . . ?
C16 C17 C21 C23 -98.5(11) . . . . ?
C16 C17 C21 C24 18.2(16) . . . . ?
C17 C18 C19 C20 7(2) . . . . ?
C17 C18 C19 C25 -162.4(13) . . . . ?
C18 C17 C21 C22 -43.9(16) . . . . ?
C18 C17 C21 C23 70.7(13) . . . . ?
C18 C17 C21 C24 -172.6(11) . . . . ?
C18 C19 C20 C15 -6(2) . . . . ?
C18 C19 C25 C26 -178.1(14) . . . . ?
C18 C19 C25 C27 -54.0(18) . . . . ?
C18 C19 C25 C28 64.1(18) . . . . ?
C20 C15 C16 C17 -5.0(8) . . . . ?
C20 C15 C117 C116 70.6(11) . . . . ?
C20 C15 C117 C118 -108.3(10) . . . . ?
C20 C19 C25 C26 13(2) . . . . ?
C20 C19 C25 C27 137.5(14) . . . . ?
C20 C19 C25 C28 -104.4(16) . . . . ?
C21 C17 C18 C19 -175.7(15) . . . . ?
C25 C19 C20 C15 162.0(13) . . . . ?
C29 C30 C31 C32 -1.1(12) . . . . ?
C29 C30 C31 C35 -179.9(9) . . . . ?
C29 C131 C132 C133 -1.4(12) . . . 2_556 ?
C29 C131 C132 N6 -178.9(8) . . . . ?
C30 C29 C34 C33 -0.2(13) . . . . ?
C30 C29 C131 C130 -61.2(10) . . . . ?
C30 C29 C131 C132 118.5(8) . . . . ?
C30 C31 C32 C33 1.1(16) . . . . ?
C30 C31 C35 C36 -12.7(14) . . . . ?
C30 C31 C35 C37 -132.8(10) . . . . ?
C30 C31 C35 C38 108.1(12) . . . . ?
C31 C32 C33 C34 -0.7(19) . . . . ?
C31 C32 C33 C39 -175.2(11) . . . . ?
C32 C31 C35 C36 168.6(10) . . . . ?
C32 C31 C35 C37 48.5(14) . . . . ?
C32 C31 C35 C38 -70.5(14) . . . . ?
C32 C33 C34 C29 0.2(16) . . . . ?
C32 C33 C39 C40 -60.7(19) . . . . ?
C32 C33 C39 C41 175.8(16) . . . . ?
C32 C33 C39 C42 55(2) . . . . ?
C34 C29 C30 C31 0.7(11) . . . . ?
C34 C29 C131 C130 115.9(9) . . . . ?
C34 C29 C131 C132 -64.4(11) . . . . ?
C34 C33 C39 C40 124.5(15) . . . . ?
C34 C33 C39 C41 1(2) . . . . ?
C34 C33 C39 C42 -119.8(15) . . . . ?
C35 C31 C32 C33 179.9(11) . . . . ?
C39 C33 C34 C29 175.5(9) . . . . ?
C100 C100 C101 C102 -1(6) 6_565 . . . ?
C100 C101 C102 C103 -106(4) . . . . ?
C100 C101 C102 C121 68(4) . . . . ?
C101 C102 C103 C104 -19.2(10) . . . . ?
C101 C102 C103 N1 162.4(6) . . . . ?
C101 C102 C121 C120 15.5(11) . . . . ?
C101 C102 C121 N4 -165.6(6) . . . . ?
C102 C103 C104 C105 -179.2(7) . . . . ?
C102 C103 N1 C106 -179.7(6) . . . . ?
C102 C121 N4 C118 179.5(7) . . . . ?
C103 C102 C121 C120 -170.6(7) . . . . ?
C103 C102 C121 N4 8.3(12) . . . . ?
C103 C104 C105 C106 -0.9(8) . . . . ?
C104 C103 N1 C106 1.7(7) . . . . ?
C104 C105 C106 C107 -174.9(7) . . . . ?
C104 C105 C106 N1 2.0(8) . . . . ?
C105 C106 C107 C4 -1.7(10) . . . . ?
C105 C106 C107 C108 175.0(7) . . . . ?
C105 C106 N1 C103 -2.2(7) . . . . ?
C106 C107 C108 C109 -173.2(7) . . . . ?
C106 C107 C108 N2 1.7(11) . . . . ?
C107 C4 C5 C6 -179.9(7) . . . . ?
C107 C106 N1 C103 174.7(6) . . . . ?
C107 C108 C109 C110 175.3(7) . . . . ?
C107 C108 N2 C111 -174.5(7) . . . . ?
C108 C109 C110 C111 -0.6(9) . . . . ?
C109 C108 N2 C111 1.3(7) . . . . ?
C109 C110 C111 C112 179.8(7) . . . . ?
C109 C110 C111 N2 1.4(9) . . . . ?
C110 C111 C112 C113 -169.8(8) . . . . ?
C110 C111 C112 C122 11.3(11) . . . . ?
C110 C111 N2 C108 -1.6(8) . . . . ?
C111 C112 C113 C114 169.1(8) . . . . ?
C111 C112 C113 N3 -9.3(13) . . . . ?
C112 C111 N2 C108 179.9(7) . . . . ?
C112 C113 C114 C115 -176.4(8) . . . . ?
C112 C113 N3 C116 176.6(7) . . . . ?
C113 C114 C115 C116 -1.6(10) . . . . ?
C114 C113 N3 C116 -2.0(8) . . . . ?
C114 C115 C116 C117 -174.4(8) . . . . ?
C114 C115 C116 N3 0.4(10) . . . . ?
C115 C116 C117 C15 -5.6(12) . . . . ?
C115 C116 C117 C118 173.2(8) . . . . ?
C115 C116 N3 C113 1.1(8) . . . . ?
C116 C117 C118 C119 -168.7(8) . . . . ?
C116 C117 C118 N4 4.3(12) . . . . ?
C117 C15 C16 C17 179.0(8) . . . . ?
C117 C15 C20 C19 -178.3(12) . . . . ?
C117 C116 N3 C113 175.9(7) . . . . ?
C117 C118 C119 C120 172.8(8) . . . . ?
C117 C118 N4 C121 -172.6(7) . . . . ?
C118 C119 C120 C121 0.4(9) . . . . ?
C119 C118 N4 C121 1.7(7) . . . . ?
C119 C120 C121 C102 179.7(7) . . . . ?
C119 C120 C121 N4 0.6(9) . . . . ?
C120 C121 N4 C118 -1.5(7) . . . . ?
C121 C102 C103 C104 167.0(7) . . . . ?
C121 C102 C103 N1 -11.5(11) . . . . ?
C122 C112 C113 C114 -12.0(12) . . . . ?
C122 C112 C113 N3 169.5(7) . . . . ?
C125 C126 C127 C128 -10.2(13) . . . . ?
C125 C126 C127 N5 174.4(7) . . . . ?
C125 C126 C135 C134 10.3(13) . . . . ?
C125 C126 C135 N6 -169.5(7) . . . 2_556 ?
C126 C127 C128 C129 -177.6(9) . . . . ?
C126 C127 N5 C130 177.5(8) . . . . ?
C127 C126 C135 C134 -174.0(9) . . . . ?
C127 C126 C135 N6 6.2(14) . . . 2_556 ?
C127 C128 C129 C130 1.0(10) . . . . ?
C128 C127 N5 C130 1.2(9) . . . . ?
C128 C129 C130 C131 -177.5(8) . . . . ?
C128 C129 C130 N5 -0.2(10) . . . . ?
C129 C130 C131 C29 -5.2(12) . . . . ?
C129 C130 C131 C132 175.1(8) . . . . ?
C129 C130 N5 C127 -0.7(9) . . . . ?
C130 C131 C132 C133 178.3(8) . . . 2_556 ?
C130 C131 C132 N6 0.8(13) . . . . ?
C131 C29 C30 C31 177.8(8) . . . . ?
C131 C29 C34 C33 -177.3(9) . . . . ?
C131 C130 N5 C127 176.6(8) . . . . ?
C131 C132 N6 C135 179.1(8) . . . 2_556 ?
C132 C133 C134 C135 1.9(10) 2_556 . . . ?
C133 C132 N6 C135 1.2(9) 2_556 . . 2_556 ?
C133 C134 C135 C126 178.9(8) . . . . ?
C133 C134 C135 N6 -1.3(10) . . . 2_556 ?
C135 C126 C127 C128 174.0(9) . . . . ?
C135 C126 C127 N5 -1.4(15) . . . . ?
N1 C103 C104 C105 -0.5(8) . . . . ?
N1 C106 C107 C4 -178.2(6) . . . . ?
N1 C106 C107 C108 -1.4(11) . . . . ?
N2 C108 C109 C110 -0.4(8) . . . . ?
N2 C111 C112 C113 8.4(13) . . . . ?
N2 C111 C112 C122 -170.5(7) . . . . ?
N3 C113 C114 C115 2.3(10) . . . . ?
N3 C116 C117 C15 -179.5(7) . . . . ?
N3 C116 C117 C118 -0.7(12) . . . . ?
N4 C118 C119 C120 -1.3(9) . . . . ?
N5 C127 C128 C129 -1.4(10) . . . . ?
N5 C130 C131 C29 178.0(8) . . . . ?
N5 C130 C131 C132 -1.7(13) . . . . ?
C48 C47 C46 C45 0.2(18) . . . . ?
C47 C48 C43 C44 1.7(18) . . . . ?
C47 C48 C43 Cl1 -179.3(9) . . . . ?
C47 C46 C45 C44 -5.3(19) . . . . ?
C46 C45 C44 C43 8.5(19) . . . . ?
C45 C44 C43 C48 -6.8(19) . . . . ?
C45 C44 C43 Cl1 174.3(10) . . . . ?
C43 C48 C47 C46 1.6(18) . . . . ?
Cl2 C48 C47 C46 179.7(9) . . . . ?
Cl2 C48 C43 C44 -176.3(10) . . . . ?
Cl2 C48 C43 Cl1 2.6(15) . . . . ?
C54 C53 C52 C51 -1.2(19) . . . . ?
C53 C54 C49 C50 0.4(18) . . . . ?
C53 C54 C49 Cl3 179.2(9) . . . . ?
C53 C52 C51 C50 3.1(19) . . . . ?
C52 C51 C50 C49 -3.4(19) . . . . ?
C51 C50 C49 C54 1.6(18) . . . . ?
C51 C50 C49 Cl3 -177.2(10) . . . . ?
C49 C54 C53 C52 -0.6(18) . . . . ?
Cl4 C54 C53 C52 178.1(9) . . . . ?
Cl4 C54 C49 C50 -178.3(9) . . . . ?
Cl4 C54 C49 Cl3 0.5(15) . . . . ?
C60 C61 C62 C63 -0.2(9) . . . . ?
C60 C61 C62 C71 142.9(9) . . . . ?
C60 C61 C68 C67 -0.8(10) . . . . ?
C60 C61 C68 C69 -137.6(8) . . . . ?
C60 C64 C77 C76 138.6(10) . . . . ?
C60 C64 C77 C78 3.4(13) . . . . ?
C60 C65 C66 C67 -0.3(12) . . . . ?
C60 C65 C66 C80 141.3(8) . . . . ?
C60 C65 C79 C78 1.8(12) . . . . ?
C60 C65 C79 C89 -142.2(9) . . . . ?
C61 C60 C64 C63 0.1(10) . . . . ?
C61 C60 C64 C77 -144.3(8) . . . . ?
C61 C60 C65 C66 1.0(11) . . . . ?
C61 C60 C65 C79 137.6(8) . . . . ?
C61 C62 C63 C64 0.3(11) . . . . ?
C61 C62 C63 C74 143.8(10) . . . . ?
C61 C62 C71 C70 -1.6(14) . . . . ?
C61 C62 C71 C72 -138.8(10) . . . . ?
C61 C68 C69 C70 -0.2(12) . . . . ?
C61 C68 C69 C84 141.1(8) . . . . ?
C62 C61 C68 C67 136.6(8) . . . . ?
C62 C61 C68 C69 -0.2(11) . . . . ?
C62 C63 C64 C60 -0.2(11) . . . . ?
C62 C63 C64 C77 143.7(9) . . . . ?
C62 C63 C74 C73 -0.9(17) . . . . ?
C62 C63 C74 C75 -140.3(11) . . . . ?
C62 C71 C72 C73 -0.6(16) . . . . ?
C62 C71 C72 C86 143.1(10) . . . . ?
C63 C62 C71 C70 136.4(10) . . . . ?
C63 C62 C71 C72 -0.8(14) . . . . ?
C63 C64 C77 C76 -0.9(14) . . . . ?
C63 C64 C77 C78 -136.1(11) . . . . ?
C63 C74 C75 C76 2.3(19) . . . . ?
C63 C74 C75 C81 143.0(11) . . . 2_556 ?
C64 C60 C61 C62 0.1(9) . . . . ?
C64 C60 C61 C68 142.2(8) . . . . ?
C64 C60 C65 C66 -137.2(8) . . . . ?
C64 C60 C65 C79 -0.6(12) . . . . ?
C64 C63 C74 C73 138.6(11) . . . . ?
C64 C63 C74 C75 -0.8(17) . . . . ?
C64 C77 C78 C79 -2.2(15) . . . . ?
C64 C77 C78 C88 140.8(9) . . . . ?
C65 C60 C61 C62 -142.5(8) . . . . ?
C65 C60 C61 C68 -0.4(10) . . . . ?
C65 C60 C64 C63 142.4(9) . . . . ?
C65 C60 C64 C77 -2.0(12) . . . . ?
C65 C66 C67 C68 -0.9(11) . . . . ?
C65 C66 C67 C83 137.8(9) . . . . ?
C65 C66 C80 C81 -142.2(10) . . . . ?
C65 C66 C80 C89 0.6(10) . . . . ?
C65 C79 C89 C80 0.8(11) . . . . ?
C65 C79 C89 C87 143.4(9) . . . 2_556 ?
C66 C65 C79 C78 143.6(9) . . . . ?
C66 C65 C79 C89 -0.4(9) . . . . ?
C66 C67 C68 C61 1.5(11) . . . . ?
C66 C67 C68 C69 143.2(8) . . . . ?
C66 C67 C83 C82 -1.2(13) . . . . ?
C66 C67 C83 C84 -142.6(9) . . . . ?
C66 C80 C81 C75 138.3(11) . . . 2_556 ?
C66 C80 C81 C82 0.8(16) . . . . ?
C66 C80 C89 C79 -0.8(11) . . . . ?
C66 C80 C89 C87 -142.8(10) . . . 2_556 ?
C67 C66 C80 C81 -0.2(14) . . . . ?
C67 C66 C80 C89 142.6(9) . . . . ?
C67 C68 C69 C70 -142.1(8) . . . . ?
C67 C68 C69 C84 -0.8(10) . . . . ?
C67 C83 C84 C69 -0.6(10) . . . . ?
C67 C83 C84 C86 140.4(10) . . . 2_556 ?
C68 C61 C62 C63 -142.0(8) . . . . ?
C68 C61 C62 C71 1.1(13) . . . . ?
C68 C67 C83 C82 141.6(9) . . . . ?
C68 C67 C83 C84 0.1(10) . . . . ?
C68 C69 C70 C71 -0.3(13) . . . . ?
C68 C69 C70 C85 138.4(9) . . . . ?
C68 C69 C84 C83 0.9(11) . . . . ?
C68 C69 C84 C86 -142.7(8) . . . 2_556 ?
C69 C70 C71 C62 1.2(15) . . . . ?
C69 C70 C71 C72 142.3(9) . . . . ?
C69 C70 C85 C85 -1.0(13) . . . 2_556 ?
C69 C70 C85 C86 -144.0(9) . . . . ?
C70 C69 C84 C83 141.8(9) . . . . ?
C70 C69 C84 C86 -1.7(14) . . . 2_556 ?
C70 C71 C72 C73 -142.5(11) . . . . ?
C70 C71 C72 C86 1.2(13) . . . . ?
C70 C85 C86 C72 0.8(10) . . . . ?
C70 C85 C86 C84 142.7(10) . . . 2_556 ?
C71 C62 C63 C64 -142.0(9) . . . . ?
C71 C62 C63 C74 1.6(15) . . . . ?
C71 C70 C85 C85 142.9(8) . . . 2_556 ?
C71 C70 C85 C86 -0.1(10) . . . . ?
C71 C72 C73 C74 1.2(18) . . . . ?
C71 C72 C73 C82 138.5(11) . . . 2_556 ?
C71 C72 C86 C84 -145.0(10) . . . 2_556 ?
C71 C72 C86 C85 -1.3(12) . . . . ?
C72 C73 C74 C63 -0.4(19) . . . . ?
C72 C73 C74 C75 142.7(11) . . . . ?
C73 C72 C86 C84 -0.6(16) . . . 2_556 ?
C73 C72 C86 C85 143.2(10) . . . . ?
C73 C74 C75 C76 -141.2(12) . . . . ?
C73 C74 C75 C81 -0.5(14) . . . 2_556 ?
C73 C82 C83 C67 -137.8(11) 2_556 . . . ?
C73 C82 C83 C84 0.4(15) 2_556 . . . ?
C74 C63 C64 C60 -143.8(10) . . . . ?
C74 C63 C64 C77 0.1(15) . . . . ?
C74 C75 C76 C77 -3.1(19) . . . . ?
C74 C75 C76 C87 137.1(12) . . . . ?
C75 C76 C77 C64 2.4(16) . . . . ?
C75 C76 C77 C78 142.4(12) . . . . ?
C75 C76 C87 C88 -142.3(11) . . . . ?
C75 C76 C87 C89 -0.7(18) . . . 2_556 ?
C75 C81 C82 C73 -1.1(12) 2_556 . . 2_556 ?
C75 C81 C82 C83 -144.4(10) 2_556 . . . ?
C76 C77 C78 C79 -142.1(9) . . . . ?
C76 C77 C78 C88 0.9(12) . . . . ?
C76 C87 C88 C78 -0.7(13) . . . . ?
C76 C87 C88 C88 142.7(9) . . . 2_556 ?
C77 C76 C87 C88 1.3(14) . . . . ?
C77 C76 C87 C89 142.9(11) . . . 2_556 ?
C77 C78 C79 C65 -0.3(14) . . . . ?
C77 C78 C79 C89 140.1(10) . . . . ?
C77 C78 C88 C87 -0.1(13) . . . . ?
C77 C78 C88 C88 -144.0(9) . . . 2_556 ?
C78 C79 C89 C80 -143.1(9) . . . . ?
C78 C79 C89 C87 -0.4(14) . . . 2_556 ?
C79 C65 C66 C67 -141.7(8) . . . . ?
C79 C65 C66 C80 -0.1(9) . . . . ?
C79 C78 C88 C87 143.7(10) . . . . ?
C79 C78 C88 C88 -0.1(12) . . . 2_556 ?
C80 C66 C67 C68 -138.4(9) . . . . ?
C80 C66 C67 C83 0.4(13) . . . . ?
C80 C81 C82 C73 141.7(11) . . . 2_556 ?
C80 C81 C82 C83 -1.6(16) . . . . ?
C81 C75 C76 C77 -139.6(11) 2_556 . . . ?
C81 C75 C76 C87 0.5(17) 2_556 . . . ?
C81 C80 C89 C79 142.6(10) . . . . ?
C81 C80 C89 C87 0.6(16) . . . 2_556 ?
C81 C82 C83 C67 1.8(14) . . . . ?
C81 C82 C83 C84 140.0(11) . . . . ?
C82 C73 C74 C63 -143.3(11) 2_556 . . . ?
C82 C73 C74 C75 -0.1(13) 2_556 . . . ?
C82 C83 C84 C69 -143.8(10) . . . . ?
C82 C83 C84 C86 -2.8(15) . . . 2_556 ?
C83 C67 C68 C61 -141.3(8) . . . . ?
C83 C67 C68 C69 0.4(9) . . . . ?
C84 C69 C70 C71 -137.6(10) . . . . ?
C84 C69 C70 C85 1.1(13) . . . . ?
C85 C70 C71 C62 -141.8(9) . . . . ?
C85 C70 C71 C72 -0.7(11) . . . . ?
C85 C85 C86 C72 -143.9(8) 2_556 . . . ?
C85 C85 C86 C84 -2.0(13) 2_556 . . 2_556 ?
C86 C72 C73 C74 -139.0(12) . . . . ?
C86 C72 C73 C82 -1.7(17) . . . 2_556 ?
C87 C76 C77 C64 -141.4(10) . . . . ?
C87 C76 C77 C78 -1.4(13) . . . . ?
C88 C78 C79 C65 -139.7(9) . . . . ?
C88 C78 C79 C89 0.7(13) . . . . ?
C89 C80 C81 C75 -0.8(16) . . . 2_556 ?
C89 C80 C81 C82 -138.3(11) . . . . ?
C89 C87 C88 C78 -142.4(10) 2_556 . . . ?
C89 C87 C88 C88 1.0(14) 2_556 . . 2_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.279 0.432 -0.185 17671.8 2533.8 ?
2 0.000 0.195 0.500 21.1 0.0 ?
3 0.000 0.805 0.500 21.1 0.0 ?
4 0.500 0.305 0.000 21.1 0.0 ?
5 0.500 0.695 0.000 21.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL 108wps22_WS in I2/m 
REM I2/m (#12 in standard setting)
CELL 1.54184  20.138776  53.495625  31.830614  90.0000 106.7922  90.0000
ZERR    4.00   0.000283   0.000667   0.000427   0.0000   0.0014   0.0000
LATT  2
SYMM -x, y,-z 
SFAC C H N Cl
UNIT 2400.00 1272.00 96.00 32.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.881
# start Validation Reply Form
_vrf_PLAT084_P6-C60              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Related to poor quality of the crystals (see the
answer to the level A alert).
;
_vrf_PLAT242_P6-C60              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11 Check 
RESPONSE: Related to poor quality of the crystals and
disorder (see the answer to the level A alert).
;
_vrf_PLAT340_P6-C60              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01496 Ang.  
RESPONSE: Related to poor quality of the crystals 
(see the answer to the level A alert).
;
_vrf_PLAT910_P6-C60              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Reflections most likely hidden
behind a beamstop.
;
_vrf_THETM01_P6-C60              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:The crystals were a subject of numerous data collections,
including attempts using synchrotron radtiation. The best dataset 
was selected for structure solution and refinement and although the 
dataser was measured up to 1.13 Angstrom due to lack of
reflections beyond that resolution, the data provided a 
useful model showing the flexibility and packing of the molecules
in the solid state.
;
